#------------------------------------------------------------------------------
#$Date: 2026-06-05 21:37:49 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306511 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/68/1576821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576821
loop_
_publ_author_name
'Adorinni, Simone'
'Ryan, Hugh P.'
'Ma, Lillian'
'Ronson, Tanya K.'
'Gaikwad, Sudhakar'
'Rossi, Barbara'
'Nasi, Lucia'
'Nitschke, Jonathan R.'
'Marchesan, Silvia'
_publ_section_title
;
 Oppositely-charged coordination cages form a type I porous ionic liquid
 with two pore sizes.
;
_journal_issue                   10
_journal_name_full               'Materials horizons'
_journal_page_first              5004
_journal_page_last               5009
_journal_paper_doi               10.1039/d5mh02121a
_journal_volume                  13
_journal_year                    2026
_chemical_formula_moiety
;
'C180 H156 N24 O84 S24 Fe4, 16K, 84.5(H2 O), 0.5(C3 H6 O)'
;
_chemical_formula_sum            'C181.5 H328 Fe4 K16 N24 O169 S24'
_chemical_formula_weight         7169.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-09 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.5730(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.73510(16)
_cell_length_b                   37.80240(8)
_cell_length_c                   40.72020(11)
_cell_measurement_reflns_used    91115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2111107892
_cell_measurement_theta_min      0.603024002548
_cell_volume                     62270.6(3)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.14.11-gcbedd378c-release'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.11-gcbedd378c-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.900-ga3de5862-dials-1.14 (Winter, G., 2010)
;
_computing_molecular_graphics    Pymol
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            320873
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.503
_diffrn_reflns_theta_min         0.976
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.958637417924
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.075: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             29832
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.00042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4373
_refine_ls_number_reflns         63348
_refine_ls_number_restraints     8681
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+75.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3318
_refine_ls_wR_factor_ref         0.3577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40633
_reflns_number_total             63348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5mh02121a2.cif
_cod_data_source_block           hprkssc
_cod_depositor_comments          'Adding full bibliography for 1576821.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C181.50 H328 Fe4 K16 N24 O169 S24'
_cod_database_code               1576821
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24759(2) 0.33632(2) 0.29754(2) 0.0519(2) Uani 1 1 d . . . . .
Fe2 Fe 0.41939(2) 0.48753(2) 0.64165(2) 0.04795(18) Uani 1 1 d . . . . .
Fe3 Fe 0.10118(2) 0.50039(2) 0.42910(2) 0.04393(17) Uani 1 1 d . . . . .
Fe4 Fe 0.25759(2) 0.67454(2) 0.31921(2) 0.04648(18) Uani 1 1 d . . . . .
S1A S 0.05110(17) 0.1785(2) 0.1319(3) 0.175(3) Uani 0.498(6) 1 d D U P A 1
S2A S 0.56760(6) 0.64652(7) 0.83372(7) 0.1084(7) Uani 1 1 d D U . . .
S3A S 0.37735(8) 0.37817(12) 0.45014(8) 0.0848(10) Uani 0.786(9) 1 d D U P B 1
S4A S 0.35709(5) 0.35862(4) 0.54132(5) 0.0829(5) Uani 1 1 d D U . . .
O1A O 0.0307(4) 0.1477(4) 0.1180(5) 0.168(7) Uani 0.498(6) 1 d D U P A 1
O2A O 0.0550(5) 0.1958(5) 0.1667(5) 0.183(7) Uani 0.498(6) 1 d D U P A 1
O3A O 0.0355(5) 0.2014(5) 0.0953(5) 0.236(12) Uani 0.498(6) 1 d D U P A 1
O4A O 0.58733(19) 0.6246(2) 0.86975(18) 0.139(2) Uani 1 1 d D U . . .
O5A O 0.58548(19) 0.67615(18) 0.83543(19) 0.142(3) Uani 1 1 d D U . . .
O6A O 0.53603(18) 0.6564(3) 0.8242(3) 0.160(3) Uani 1 1 d D U . . .
O7A O 0.15708(11) 0.23742(10) 0.21121(11) 0.0734(11) Uani 1 1 d D U . . .
O8A O 0.51617(10) 0.58094(11) 0.72289(13) 0.0733(11) Uani 1 1 d D U . . .
O9A O 0.3796(2) 0.41503(19) 0.4410(3) 0.127(3) Uani 0.786(9) 1 d D U P B 1
O10A O 0.37948(18) 0.3537(2) 0.4244(2) 0.114(3) Uani 0.786(9) 1 d D U P B 1
O11A O 0.39989(13) 0.37167(17) 0.49178(15) 0.1095(18) Uani 1 1 d D U . . .
O12A O 0.35868(15) 0.33240(12) 0.51742(15) 0.1005(16) Uani 1 1 d D U . . .
O13A O 0.38001(14) 0.35322(13) 0.58378(13) 0.0948(15) Uani 1 1 d D U . . .
O14A O 0.32338(13) 0.36145(17) 0.52978(19) 0.1119(17) Uani 1 1 d D U . . .
N1A N 0.22014(11) 0.29462(10) 0.28770(12) 0.0540(10) Uani 1 1 d D U . . .
N2A N 0.25855(11) 0.33077(10) 0.35234(12) 0.0569(10) Uani 1 1 d D U . . .
N3A N 0.41910(10) 0.47673(11) 0.59385(12) 0.0537(9) Uani 1 1 d D U . . .
N4A N 0.45872(10) 0.51478(10) 0.65630(11) 0.0514(9) Uani 1 1 d D U . . .
C1A C 0.0925(2) 0.1728(3) 0.1461(3) 0.171(5) Uani 1 1 d D U . . .
H1AA H 0.104047 0.155774 0.168781 0.206 Uiso 0.498(6) 1 calc R U P A 1
H1BB H 0.091091 0.161769 0.123025 0.206 Uiso 0.498(6) 1 calc R U P A 1
H1CC H 0.073596 0.176871 0.147538 0.206 Uiso 0.502(6) 1 calc R U P A 2
H1DD H 0.105547 0.152437 0.163531 0.206 Uiso 0.502(6) 1 calc R U P A 2
C2A C 0.1126(3) 0.2037(3) 0.1577(3) 0.159(5) Uani 1 1 d D U . . .
H2A1 H 0.098697 0.223411 0.139716 0.191 Uiso 1 1 calc R U . . .
H2A2 H 0.129936 0.199317 0.153290 0.191 Uiso 1 1 calc R U . . .
C3A C 0.1298(2) 0.2157(2) 0.2024(2) 0.098(2) Uani 1 1 d D U . . .
H3A1 H 0.114312 0.229367 0.205323 0.118 Uiso 1 1 calc R U . . .
H3A2 H 0.137753 0.194947 0.220676 0.118 Uiso 1 1 calc R U . . .
C4A C 0.5607(2) 0.61890(18) 0.7942(2) 0.093(2) Uani 1 1 d D U . . .
H4A1 H 0.582392 0.610658 0.801193 0.112 Uiso 1 1 calc R U . . .
H4A2 H 0.548149 0.597804 0.792369 0.112 Uiso 1 1 calc R U . . .
C5A C 0.5427(2) 0.63619(18) 0.7543(2) 0.092(2) Uani 1 1 d D U . . .
H5A1 H 0.555799 0.656195 0.754916 0.110 Uiso 1 1 calc R U . . .
H5A2 H 0.521338 0.645544 0.747296 0.110 Uiso 1 1 calc R U . . .
C6A C 0.53667(18) 0.60926(17) 0.7233(2) 0.0803(17) Uani 1 1 d D U . . .
H6A1 H 0.525112 0.620403 0.696300 0.096 Uiso 1 1 calc R U . . .
H6A2 H 0.557934 0.599493 0.730469 0.096 Uiso 1 1 calc R U . . .
C7A C 0.19855(13) 0.27791(12) 0.25230(14) 0.0556(12) Uani 1 1 d D U . . .
H7A H 0.198071 0.284010 0.229331 0.067 Uiso 1 1 calc R U . . .
C8A C 0.17677(14) 0.25172(13) 0.24849(15) 0.0615(12) Uani 1 1 d D U . . .
C9A C 0.17721(17) 0.24248(15) 0.28166(18) 0.0727(15) Uani 1 1 d D U . . .
H9A H 0.162162 0.225526 0.279513 0.087 Uiso 1 1 calc R U . . .
C10A C 0.20016(16) 0.25866(15) 0.31789(18) 0.0721(15) Uani 1 1 d D U . . .
H10A H 0.201827 0.251822 0.341464 0.087 Uiso 1 1 calc R U . . .
C11A C 0.22072(14) 0.28457(13) 0.32049(15) 0.0609(12) Uani 1 1 d D U . . .
C12A C 0.24361(15) 0.30524(14) 0.35615(15) 0.0637(13) Uani 1 1 d D U . . .
H12A H 0.247418 0.300090 0.381371 0.076 Uiso 1 1 calc R U . . .
C13A C 0.28115(14) 0.35190(13) 0.38777(14) 0.0594(12) Uani 1 1 d D U . . .
C14A C 0.31399(14) 0.35218(15) 0.40334(16) 0.0660(14) Uani 1 1 d D U . . .
H14A H 0.321637 0.337941 0.391119 0.079 Uiso 1 1 calc R U . . .
C15A C 0.33627(14) 0.37258(16) 0.43627(17) 0.0709(14) Uani 1 1 d D U . . .
C16A C 0.32582(14) 0.39301(15) 0.45539(15) 0.0681(14) Uani 1 1 d D U . . .
C17A C 0.29252(14) 0.39335(17) 0.43847(17) 0.0770(17) Uani 1 1 d D U . . .
H17A H 0.284700 0.407951 0.450249 0.092 Uiso 1 1 calc R U . . .
C18A C 0.26993(15) 0.37328(16) 0.40498(16) 0.0710(16) Uani 1 1 d D U . . .
H18A H 0.247066 0.374191 0.393980 0.085 Uiso 1 1 calc R U . . .
C19A C 0.34931(15) 0.41485(14) 0.49205(15) 0.0680(14) Uani 1 1 d D U . . .
C20A C 0.36656(13) 0.40081(13) 0.53095(14) 0.0614(13) Uani 1 1 d D U . . .
C21A C 0.39026(13) 0.42103(13) 0.56379(15) 0.0596(12) Uani 1 1 d D U . . .
H21A H 0.403132 0.410709 0.589931 0.071 Uiso 1 1 calc R U . . .
C22A C 0.39532(13) 0.45594(13) 0.55888(14) 0.0576(12) Uani 1 1 d D U . . .
C23A C 0.37714(16) 0.47075(15) 0.52056(15) 0.0735(16) Uani 1 1 d D U . . .
H23A H 0.379807 0.495003 0.516937 0.088 Uiso 1 1 calc R U . . .
C24A C 0.35507(17) 0.44981(15) 0.48768(16) 0.0770(17) Uani 1 1 d D U . . .
H24A H 0.343526 0.459688 0.461354 0.092 Uiso 1 1 calc R U . . .
C25A C 0.44365(13) 0.48990(13) 0.59493(14) 0.0567(12) Uani 1 1 d D U . . .
H25A H 0.446854 0.484970 0.574560 0.068 Uiso 1 1 calc R U . . .
C26A C 0.46574(12) 0.51240(13) 0.62869(14) 0.0564(11) Uani 1 1 d D U . . .
C27A C 0.49056(13) 0.53270(14) 0.63146(16) 0.0623(12) Uani 1 1 d D U . . .
H27A H 0.495029 0.530271 0.611842 0.075 Uiso 1 1 calc R U . . .
C28A C 0.50855(13) 0.55638(15) 0.66318(16) 0.0631(13) Uani 1 1 d D U . . .
H28A H 0.525294 0.570641 0.665463 0.076 Uiso 1 1 calc R U . . .
C29A C 0.50162(13) 0.55875(14) 0.69125(16) 0.0615(12) Uani 1 1 d D U . . .
C30A C 0.47668(12) 0.53720(13) 0.68700(15) 0.0544(11) Uani 1 1 d D U . . .
H30A H 0.472458 0.538686 0.706903 0.065 Uiso 1 1 calc R U . . .
S1B S 0.30870(6) 0.10871(6) 0.33852(8) 0.0622(8) Uani 0.582(5) 1 d D U P C 1
S2B S 0.10493(10) 0.89454(11) 0.19414(12) 0.1073(15) Uani 0.619(6) 1 d D U P D 1
S3B S 0.20410(5) 0.47870(4) 0.22560(6) 0.0791(5) Uani 1 1 d D U . . .
S4B S 0.30022(5) 0.53509(4) 0.29198(6) 0.0778(4) Uani 1 1 d D U . . .
O1B O 0.29103(18) 0.0950(2) 0.2978(2) 0.078(2) Uani 0.582(5) 1 d D U P C 1
O2B O 0.33454(17) 0.08526(16) 0.3685(2) 0.0680(18) Uani 0.582(5) 1 d D U P C 1
O3B O 0.28653(19) 0.11925(19) 0.3491(3) 0.078(2) Uani 0.582(5) 1 d D U P C 1
O4B O 0.1193(2) 0.8954(3) 0.1711(3) 0.105(3) Uani 0.619(6) 1 d D U P D 1
O5B O 0.0720(3) 0.9040(4) 0.1731(4) 0.144(4) Uani 0.619(6) 1 d D U P D 1
O6B O 0.1251(4) 0.9189(3) 0.2298(3) 0.175(6) Uani 0.619(6) 1 d D U P D 1
O7B O 0.32271(10) 0.22266(9) 0.34076(15) 0.0774(12) Uani 1 1 d D U . . .
O8B O 0.17630(10) 0.78475(9) 0.25301(13) 0.0723(11) Uani 1 1 d D U . . .
O9B O 0.21182(13) 0.50873(11) 0.21185(15) 0.0847(13) Uani 1 1 d D U . . .
O10B O 0.18099(15) 0.48746(13) 0.2351(2) 0.1025(17) Uani 1 1 d D U . . .
O11B O 0.19348(13) 0.44920(11) 0.19868(16) 0.0895(13) Uani 1 1 d D U . . .
O12B O 0.29089(15) 0.50541(12) 0.2662(2) 0.1098(19) Uani 1 1 d D U . . .
O13B O 0.30857(15) 0.56608(11) 0.2795(2) 0.0995(16) Uani 1 1 d D U . . .
O14B O 0.32613(18) 0.5252(3) 0.3326(2) 0.167(3) Uani 1 1 d D U . . .
N1B N 0.28748(11) 0.30909(9) 0.31455(12) 0.0533(9) Uani 1 1 d D U . . .
N2B N 0.27871(13) 0.37591(10) 0.31137(13) 0.0628(11) Uani 1 1 d D U . . .
N3B N 0.22850(10) 0.63329(9) 0.29085(13) 0.0508(9) Uani 1 1 d D U . . .
N4B N 0.21590(10) 0.70010(9) 0.28053(12) 0.0473(8) Uani 1 1 d D U . . .
C1B C 0.3291(2) 0.1482(2) 0.3391(3) 0.068(2) Uani 0.582(5) 1 d D U P C 1
H1B1 H 0.344379 0.141471 0.332068 0.081 Uiso 0.582(5) 1 calc R U P C 1
H1B2 H 0.312106 0.163925 0.317417 0.081 Uiso 0.582(5) 1 calc R U P C 1
C2B C 0.3471(2) 0.16789(17) 0.3751(3) 0.105(3) Uani 1 1 d D U . . .
H2XX H 0.368169 0.155624 0.394793 0.126 Uiso 0.582(5) 1 calc R U P C 1
H2YY H 0.334321 0.169226 0.386723 0.126 Uiso 0.582(5) 1 calc R U P C 1
H2ZZ H 0.342291 0.169030 0.395493 0.126 Uiso 0.418(5) 1 calc R U P C 2
H2WW H 0.326786 0.159420 0.349567 0.126 Uiso 0.418(5) 1 calc R U P C 2
C3B C 0.35444(15) 0.20540(15) 0.3682(2) 0.085(2) Uani 1 1 d D U . . .
H3B1 H 0.367715 0.218436 0.394065 0.102 Uiso 1 1 calc R U . . .
H3B2 H 0.366959 0.204602 0.356195 0.102 Uiso 1 1 calc R U . . .
C4B C 0.1144(3) 0.8554(2) 0.2194(3) 0.154(4) Uani 1 1 d D U . . .
H4XX H 0.111837 0.858897 0.241586 0.184 Uiso 0.619(6) 1 calc R U P D 1
H4YY H 0.097458 0.837977 0.200618 0.184 Uiso 0.619(6) 1 calc R U P D 1
H4ZZ H 0.118481 0.878958 0.232210 0.184 Uiso 0.381(6) 1 calc R U P D 2
H4WW H 0.103266 0.841040 0.228582 0.184 Uiso 0.381(6) 1 calc R U P D 2
C5B C 0.1471(2) 0.83919(17) 0.2371(3) 0.104(3) Uani 1 1 d D U . . .
H5B1 H 0.162101 0.845371 0.266068 0.125 Uiso 1 1 calc R U . . .
H5B2 H 0.156717 0.848427 0.223322 0.125 Uiso 1 1 calc R U . . .
C6B C 0.14349(17) 0.79926(17) 0.2323(2) 0.0834(18) Uani 1 1 d D U . . .
H6B1 H 0.132319 0.789990 0.244243 0.100 Uiso 1 1 calc R U . . .
H6B2 H 0.130180 0.792742 0.203392 0.100 Uiso 1 1 calc R U . . .
C7B C 0.29195(13) 0.27395(11) 0.31999(15) 0.0555(12) Uani 1 1 d D U . . .
H7B H 0.273520 0.259415 0.312091 0.067 Uiso 1 1 calc R U . . .
C8B C 0.32250(13) 0.25813(12) 0.33674(17) 0.0622(13) Uani 1 1 d D U . . .
C9B C 0.35043(14) 0.27890(13) 0.34854(18) 0.0645(13) Uani 1 1 d D U . . .
H9B H 0.371600 0.268630 0.360258 0.077 Uiso 1 1 calc R U . . .
C10B C 0.34534(14) 0.31473(13) 0.34218(17) 0.0636(13) Uani 1 1 d D U . . .
H10B H 0.363265 0.329703 0.349091 0.076 Uiso 1 1 calc R U . . .
C11B C 0.31452(13) 0.32926(12) 0.32587(16) 0.0578(12) Uani 1 1 d D U . . .
C12B C 0.30807(15) 0.36709(12) 0.32238(17) 0.0616(13) Uani 1 1 d D U . . .
H12B H 0.324215 0.384127 0.327784 0.074 Uiso 1 1 calc R U . . .
C13B C 0.27214(16) 0.41294(12) 0.31034(16) 0.0660(14) Uani 1 1 d D U . . .
C14B C 0.24749(16) 0.42816(12) 0.27392(17) 0.0637(13) Uani 1 1 d D U . . .
H14B H 0.235687 0.414217 0.250073 0.076 Uiso 1 1 calc R U . . .
C15B C 0.24005(15) 0.46369(12) 0.27227(17) 0.0669(14) Uani 1 1 d D U . . .
C16B C 0.25755(18) 0.48508(12) 0.30607(19) 0.0777(17) Uani 1 1 d D U . . .
C17B C 0.2826(2) 0.46941(14) 0.34239(19) 0.091(2) Uani 1 1 d D U . . .
H17B H 0.295132 0.483638 0.365948 0.109 Uiso 1 1 calc R U . . .
C18B C 0.2896(2) 0.43345(14) 0.3450(2) 0.088(2) Uani 1 1 d D U . . .
H18B H 0.306084 0.423087 0.370257 0.105 Uiso 1 1 calc R U . . .
C19B C 0.25194(18) 0.52404(12) 0.3044(2) 0.0730(16) Uani 1 1 d D U . . .
C20B C 0.26685(15) 0.54781(12) 0.29427(19) 0.0648(13) Uani 1 1 d D U . . .
C21B C 0.25882(14) 0.58341(12) 0.28963(18) 0.0605(13) Uani 1 1 d D U . . .
H21B H 0.268828 0.599230 0.281593 0.073 Uiso 1 1 calc R U . . .
C22B C 0.23657(15) 0.59627(11) 0.29648(18) 0.0603(13) Uani 1 1 d D U . . .
C23B C 0.2230(2) 0.57322(13) 0.3093(3) 0.087(2) Uani 1 1 d D U . . .
H23B H 0.208755 0.581847 0.315931 0.105 Uiso 1 1 calc R U . . .
C24B C 0.2303(2) 0.53725(14) 0.3127(3) 0.101(3) Uani 1 1 d D U . . .
H24B H 0.220251 0.521421 0.320704 0.121 Uiso 1 1 calc R U . . .
C25B C 0.19794(14) 0.64100(12) 0.26316(17) 0.0593(12) Uani 1 1 d D U . . .
H25B H 0.181837 0.623182 0.247868 0.071 Uiso 1 1 calc R U . . .
C26B C 0.18955(12) 0.67831(12) 0.25668(15) 0.0549(11) Uani 1 1 d D U . . .
C27B C 0.15777(14) 0.69070(14) 0.23059(18) 0.0670(14) Uani 1 1 d D U . . .
H27B H 0.140159 0.674632 0.214094 0.080 Uiso 1 1 calc R U . . .
C28B C 0.15153(14) 0.72641(15) 0.22843(18) 0.0702(15) Uani 1 1 d D U . . .
H28B H 0.129634 0.735342 0.211337 0.084 Uiso 1 1 calc R U . . .
C29B C 0.17826(13) 0.74903(12) 0.25202(16) 0.0580(12) Uani 1 1 d D U . . .
C30B C 0.20991(12) 0.73515(11) 0.27729(15) 0.0513(11) Uani 1 1 d D U . . .
H30B H 0.227986 0.750928 0.292842 0.062 Uiso 1 1 calc R U . . .
S1C S 0.31985(8) 0.28686(6) 0.13852(10) 0.1030(9) Uani 0.830(4) 1 d D U P E 1
S2C S 0.00449(9) 0.48634(13) 0.56863(11) 0.1004(12) Uani 0.687(5) 1 d D U P F 1
S3C S 0.15977(6) 0.33632(5) 0.35717(8) 0.0986(6) Uani 1 1 d D U . . .
S4C S 0.09800(4) 0.43609(5) 0.28986(4) 0.0742(4) Uani 1 1 d D U . . .
O1C O 0.3216(2) 0.24869(18) 0.1389(3) 0.125(2) Uani 0.830(4) 1 d D U P E 1
O2C O 0.34816(19) 0.3028(2) 0.1761(2) 0.124(2) Uani 0.830(4) 1 d D U P E 1
O3C O 0.3161(2) 0.30103(19) 0.1043(2) 0.109(2) Uani 0.830(4) 1 d D U P E 1
O4C O -0.01778(19) 0.4562(2) 0.5527(3) 0.123(3) Uani 0.687(5) 1 d D U P F 1
O5C O 0.02596(19) 0.4872(3) 0.61197(18) 0.110(3) Uani 0.687(5) 1 d D U P F 1
O6C O -0.01402(19) 0.5188(2) 0.5517(3) 0.096(2) Uani 0.687(5) 1 d D U P F 1
O7C O 0.25537(11) 0.32753(12) 0.17364(12) 0.0744(11) Uani 1 1 d D U . . .
O8C O 0.08582(12) 0.48076(15) 0.54821(13) 0.0928(14) Uani 1 1 d D U . . .
O9C O 0.12775(15) 0.34725(13) 0.34786(19) 0.1024(16) Uani 1 1 d D U . . .
O10C O 0.15935(19) 0.30314(13) 0.3403(2) 0.127(2) Uani 1 1 d D U . . .
O11C O 0.18524(19) 0.33795(19) 0.40010(18) 0.134(2) Uani 1 1 d D U . . .
O12C O 0.11245(15) 0.46155(15) 0.27909(16) 0.1023(16) Uani 1 1 d D U . . .
O13C O 0.06695(12) 0.44731(19) 0.28125(13) 0.1113(19) Uani 1 1 d D U . . .
O14C O 0.09569(14) 0.40194(14) 0.27263(14) 0.1017(17) Uani 1 1 d D U . . .
N1C N 0.23187(11) 0.34030(10) 0.24071(12) 0.0525(9) Uani 1 1 d D U . . .
N2C N 0.20714(11) 0.36523(10) 0.27636(12) 0.0541(10) Uani 1 1 d D U . . .
N3C N 0.12097(9) 0.45460(11) 0.42935(11) 0.0473(8) Uani 1 1 d D U . . .
N4C N 0.10118(9) 0.47573(11) 0.47198(11) 0.0506(9) Uani 1 1 d D U . . .
C1C C 0.28463(19) 0.29758(18) 0.1373(2) 0.0901(19) Uani 1 1 d D U . . .
H1EE H 0.265013 0.286204 0.113401 0.108 Uiso 0.830(4) 1 calc R U P E 1
H1FF H 0.287476 0.287494 0.161613 0.108 Uiso 0.830(4) 1 calc R U P E 1
H1GG H 0.269274 0.284209 0.140718 0.108 Uiso 0.170(4) 1 calc R U P E 2
H1HH H 0.307528 0.292247 0.160597 0.108 Uiso 0.170(4) 1 calc R U P E 2
C2C C 0.2783(2) 0.33521(19) 0.1359(2) 0.091(2) Uani 1 1 d D U . . .
H2C1 H 0.274345 0.345334 0.110997 0.109 Uiso 1 1 calc R U . . .
H2C2 H 0.298048 0.346937 0.159297 0.109 Uiso 1 1 calc R U . . .
C3C C 0.24880(18) 0.34258(18) 0.13654(19) 0.0783(17) Uani 1 1 d D U . . .
H3C1 H 0.245161 0.368402 0.135771 0.094 Uiso 1 1 calc R U . . .
H3C2 H 0.228715 0.331728 0.112705 0.094 Uiso 1 1 calc R U . . .
C4C C 0.0305(2) 0.4823(3) 0.5524(3) 0.089(2) Uani 0.687(5) 1 d D U P F 1
H4C1 H 0.044489 0.461028 0.565192 0.106 Uiso 0.687(5) 1 calc R U P F 1
H4C2 H 0.016459 0.478297 0.522829 0.106 Uiso 0.687(5) 1 calc R U P F 1
C5C C 0.0526(3) 0.5132(3) 0.5613(3) 0.0885(19) Uani 0.687(5) 1 d D U P F 1
H5C1 H 0.070339 0.513771 0.590674 0.106 Uiso 0.687(5) 1 calc R U P F 1
H5C2 H 0.039595 0.535259 0.554289 0.106 Uiso 0.687(5) 1 calc R U P F 1
C6C C 0.0682(3) 0.5122(2) 0.5386(3) 0.085(2) Uani 0.687(5) 1 d D U P F 1
H6C1 H 0.050833 0.513451 0.509194 0.102 Uiso 0.687(5) 1 calc R U P F 1
H6C2 H 0.083195 0.532672 0.546447 0.102 Uiso 0.687(5) 1 calc R U P F 1
C7C C 0.24794(14) 0.33054(12) 0.22468(15) 0.0569(12) Uani 1 1 d D U . . .
H7C H 0.268249 0.318096 0.241086 0.068 Uiso 1 1 calc R U . . .
C8C C 0.23587(14) 0.33802(14) 0.18505(15) 0.0612(13) Uani 1 1 d D U . . .
C9C C 0.20576(15) 0.35537(14) 0.15999(16) 0.0648(13) Uani 1 1 d D U . . .
H9C H 0.196861 0.360212 0.132552 0.078 Uiso 1 1 calc R U . . .
C10C C 0.18918(15) 0.36536(14) 0.17674(15) 0.0626(13) Uani 1 1 d D U . . .
H10C H 0.168645 0.377447 0.160741 0.075 Uiso 1 1 calc R U . . .
C11C C 0.20261(14) 0.35769(12) 0.21646(14) 0.0576(12) Uani 1 1 d D U . . .
C12C C 0.18912(14) 0.37001(13) 0.23815(15) 0.0563(12) Uani 1 1 d D U . . .
H12C H 0.168051 0.381007 0.224559 0.068 Uiso 1 1 calc R U . . .
C13C C 0.19434(14) 0.37894(12) 0.29820(15) 0.0562(12) Uani 1 1 d D U . . .
C14C C 0.18221(16) 0.35603(15) 0.31246(19) 0.0700(15) Uani 1 1 d D U . . .
H14C H 0.181938 0.331383 0.307727 0.084 Uiso 1 1 calc R U . . .
C15C C 0.17016(16) 0.36835(14) 0.33397(19) 0.0712(15) Uani 1 1 d D U . . .
C16C C 0.16990(15) 0.40436(13) 0.34055(16) 0.0620(13) Uani 1 1 d D U . . .
C17C C 0.18426(18) 0.42619(15) 0.3279(2) 0.0738(16) Uani 1 1 d D U . . .
H17C H 0.185245 0.450851 0.333024 0.089 Uiso 1 1 calc R U . . .
C18C C 0.19743(18) 0.41368(14) 0.3080(2) 0.0716(16) Uani 1 1 d D U . . .
H18C H 0.208488 0.429336 0.301277 0.086 Uiso 1 1 calc R U . . .
C19C C 0.15696(13) 0.41878(14) 0.36286(15) 0.0585(12) Uani 1 1 d D U . . .
C20C C 0.12493(13) 0.43232(14) 0.34333(13) 0.0560(11) Uani 1 1 d D U . . .
C21C C 0.11330(12) 0.44428(14) 0.36532(13) 0.0535(11) Uani 1 1 d D U . . .
H21C H 0.091254 0.452665 0.351636 0.064 Uiso 1 1 calc R U . . .
C22C C 0.13377(12) 0.44394(13) 0.40682(13) 0.0505(10) Uani 1 1 d D U . . .
C23C C 0.16599(13) 0.43154(17) 0.42700(16) 0.0668(15) Uani 1 1 d D U . . .
H23C H 0.180329 0.431774 0.455663 0.080 Uiso 1 1 calc R U . . .
C24C C 0.17702(15) 0.41875(18) 0.40464(16) 0.0698(15) Uani 1 1 d D U . . .
H24C H 0.198895 0.409788 0.418453 0.084 Uiso 1 1 calc R U . . .
C25C C 0.12209(13) 0.43094(14) 0.45306(14) 0.0574(12) Uani 1 1 d D U . . .
H25C H 0.129276 0.407460 0.453892 0.069 Uiso 1 1 calc R U . . .
C26C C 0.11185(13) 0.44197(14) 0.47827(14) 0.0559(11) Uani 1 1 d D U . . .
C27C C 0.11438(18) 0.42041(17) 0.50730(19) 0.0775(16) Uani 1 1 d D U . . .
H27C H 0.122276 0.396857 0.510791 0.093 Uiso 1 1 calc R U . . .
C28C C 0.10529(19) 0.43347(17) 0.53126(19) 0.0821(18) Uani 1 1 d D U . . .
H28C H 0.106806 0.419247 0.551509 0.099 Uiso 1 1 calc R U . . .
C29C C 0.09397(15) 0.46782(17) 0.52476(17) 0.0699(14) Uani 1 1 d D U . . .
C30C C 0.09172(12) 0.48836(15) 0.49450(14) 0.0564(12) Uani 1 1 d D U . . .
H30C H 0.083280 0.511765 0.489910 0.068 Uiso 1 1 calc R U . . .
S1D S 0.26845(14) 0.68980(16) 0.08879(15) 0.0872(19) Uani 0.416(9) 1 d D U P G 1
S2D S 0.4638(4) 0.4802(2) 0.9126(3) 0.163(4) Uani 0.70(2) 1 d D U P H 1
S3D S 0.33422(7) 0.66414(5) 0.49979(6) 0.0750(8) Uani 0.821(6) 1 d D U P I 1
S4D S 0.41277(5) 0.58386(7) 0.52145(7) 0.0999(6) Uani 1 1 d D U . . .
O1D O 0.2892(4) 0.6639(4) 0.1193(4) 0.113(5) Uani 0.416(9) 1 d D U P G 1
O2D O 0.2602(4) 0.6839(4) 0.0490(3) 0.110(5) Uani 0.416(9) 1 d D U P G 1
O3D O 0.2824(5) 0.7254(4) 0.1024(5) 0.124(6) Uani 0.416(9) 1 d D U P G 1
O4D O 0.4432(7) 0.5101(4) 0.8879(6) 0.202(7) Uani 0.70(2) 1 d D U P H 1
O5D O 0.4978(5) 0.4892(5) 0.9314(4) 0.177(7) Uani 0.70(2) 1 d D U P H 1
O6D O 0.4565(5) 0.4663(5) 0.9397(4) 0.193(7) Uani 0.70(2) 1 d D U P H 1
O7D O 0.24918(11) 0.69447(11) 0.18475(12) 0.0756(11) Uani 1 1 d D U . . .
O8D O 0.45125(9) 0.47650(10) 0.79002(10) 0.0620(9) Uani 1 1 d D U . . .
O9D O 0.36734(17) 0.6594(2) 0.53583(16) 0.094(2) Uani 0.821(6) 1 d D U P I 1
O10D O 0.3280(2) 0.69913(13) 0.48254(19) 0.088(2) Uani 0.821(6) 1 d D U P I 1
O11D O 0.30938(16) 0.65347(17) 0.5056(2) 0.0984(19) Uani 0.821(6) 1 d D U P I 1
O12D O 0.44464(14) 0.5784(2) 0.5571(2) 0.155(3) Uani 1 1 d D U . . .
O13D O 0.40694(15) 0.61564(18) 0.5020(2) 0.136(3) Uani 1 1 d D U . . .
O14D O 0.4024(2) 0.5608(3) 0.4880(3) 0.178(3) Uani 1 1 d D U . . .
N1D N 0.27194(10) 0.67332(9) 0.28303(12) 0.0494(9) Uani 1 1 d D U . . .
N2D N 0.29818(10) 0.64601(10) 0.35338(12) 0.0528(9) Uani 1 1 d D U . . .
N3D N 0.39198(10) 0.53098(11) 0.62015(12) 0.0536(9) Uani 1 1 d D U . . .
N4D N 0.42165(9) 0.50189(10) 0.68981(11) 0.0506(9) Uani 1 1 d D U . . .
C1D C 0.2302(2) 0.6903(3) 0.0826(3) 0.126(3) Uani 1 1 d D U . . .
H1XX H 0.214729 0.705432 0.058996 0.151 Uiso 0.416(9) 1 calc R U P G 1
H1YY H 0.221120 0.666006 0.075913 0.151 Uiso 0.416(9) 1 calc R U P G 1
H1ZZ H 0.207251 0.691687 0.057899 0.151 Uiso 0.584(9) 1 calc R U P G 2
H1WW H 0.236824 0.665121 0.087043 0.151 Uiso 0.584(9) 1 calc R U P G 2
C2D C 0.2305(2) 0.7028(2) 0.1168(2) 0.109(3) Uani 1 1 d D U . . .
H2D1 H 0.208204 0.699587 0.110596 0.131 Uiso 1 1 calc R U . . .
H2D2 H 0.235694 0.728355 0.120832 0.131 Uiso 1 1 calc R U . . .
C3D C 0.2561(2) 0.6827(2) 0.1562(2) 0.091(2) Uani 1 1 d D U . . .
H3D1 H 0.253180 0.656757 0.152094 0.109 Uiso 1 1 calc R U . . .
H3D2 H 0.278960 0.688898 0.165908 0.109 Uiso 1 1 calc R U . . .
C4D C 0.4550(3) 0.4456(2) 0.8800(2) 0.111(3) Uani 1 1 d D U . . .
H4AA H 0.466749 0.424270 0.896237 0.133 Uiso 0.70(2) 1 calc R U P H 1
H4BB H 0.430986 0.440627 0.864086 0.133 Uiso 0.70(2) 1 calc R U P H 1
H4CC H 0.472862 0.431598 0.903044 0.133 Uiso 0.30(2) 1 calc R U P H 2
H4DD H 0.434777 0.430857 0.865987 0.133 Uiso 0.30(2) 1 calc R U P H 2
C5D C 0.4644(2) 0.4521(2) 0.8510(2) 0.090(2) Uani 1 1 d D U . . .
H5D1 H 0.487358 0.461035 0.866391 0.108 Uiso 1 1 calc R U . . .
H5D2 H 0.463713 0.429291 0.838525 0.108 Uiso 1 1 calc R U . . .
C6D C 0.44175(16) 0.47832(18) 0.81773(17) 0.0730(15) Uani 1 1 d D U . . .
H6D1 H 0.418279 0.471593 0.803942 0.088 Uiso 1 1 calc R U . . .
H6D2 H 0.445052 0.502488 0.828843 0.088 Uiso 1 1 calc R U . . .
C7D C 0.25636(13) 0.68544(12) 0.24533(15) 0.0533(11) Uani 1 1 d D U . . .
H7D H 0.236558 0.698579 0.234154 0.064 Uiso 1 1 calc R U . . .
C8D C 0.26770(14) 0.67977(14) 0.22179(16) 0.0623(13) Uani 1 1 d D U . . .
C9D C 0.29643(15) 0.66063(14) 0.23714(18) 0.0657(13) Uani 1 1 d D U . . .
H9D H 0.304467 0.656178 0.221318 0.079 Uiso 1 1 calc R U . . .
C10D C 0.31307(15) 0.64820(14) 0.27640(18) 0.0642(13) Uani 1 1 d D U . . .
H10D H 0.332970 0.635143 0.287972 0.077 Uiso 1 1 calc R U . . .
C11D C 0.30079(13) 0.65473(12) 0.29869(16) 0.0561(11) Uani 1 1 d D U . . .
C12D C 0.31459(13) 0.64105(12) 0.33843(16) 0.0567(11) Uani 1 1 d D U . . .
H12D H 0.335090 0.628778 0.353092 0.068 Uiso 1 1 calc R U . . .
C13D C 0.31137(13) 0.62998(12) 0.39231(14) 0.0541(11) Uani 1 1 d D U . . .
C14D C 0.31897(13) 0.65101(13) 0.42435(14) 0.0601(13) Uani 1 1 d D U . . .
H14D H 0.316176 0.675916 0.421030 0.072 Uiso 1 1 calc R U . . .
C15D C 0.33076(14) 0.63570(12) 0.46171(14) 0.0668(14) Uani 1 1 d D U . . .
C16D C 0.33601(14) 0.59963(13) 0.46739(15) 0.0644(13) Uani 1 1 d D U . . .
C17D C 0.32752(17) 0.57906(14) 0.43462(16) 0.0745(16) Uani 1 1 d D U . . .
H17D H 0.330166 0.554140 0.437903 0.089 Uiso 1 1 calc R U . . .
C18D C 0.31515(16) 0.59369(13) 0.39673(16) 0.0679(15) Uani 1 1 d D U . . .
H18D H 0.309499 0.579034 0.374607 0.081 Uiso 1 1 calc R U . . .
C19D C 0.35093(13) 0.58149(14) 0.50719(15) 0.0659(14) Uani 1 1 d D U . . .
C20D C 0.38453(13) 0.57481(15) 0.53380(16) 0.0680(14) Uani 1 1 d D U . . .
C21D C 0.39727(13) 0.55866(14) 0.57048(16) 0.0637(13) Uani 1 1 d D U . . .
H21D H 0.420475 0.555245 0.588674 0.076 Uiso 1 1 calc R U . . .
C22D C 0.37722(12) 0.54747(13) 0.58123(14) 0.0545(11) Uani 1 1 d D U . . .
C23D C 0.34345(13) 0.55267(16) 0.55461(17) 0.0692(15) Uani 1 1 d D U . . .
H23D H 0.329078 0.544288 0.561141 0.083 Uiso 1 1 calc R U . . .
C24D C 0.33073(14) 0.57000(17) 0.51867(16) 0.0711(15) Uani 1 1 d D U . . .
H24D H 0.307618 0.574299 0.501160 0.085 Uiso 1 1 calc R U . J 2
C25D C 0.38656(13) 0.54571(13) 0.64424(15) 0.0572(12) Uani 1 1 d D U . . .
H25D H 0.373077 0.566185 0.636554 0.069 Uiso 1 1 calc R U . . .
C26D C 0.40184(12) 0.52976(13) 0.68343(14) 0.0548(11) Uani 1 1 d D U . . .
C27D C 0.39699(13) 0.54053(15) 0.71200(16) 0.0619(13) Uani 1 1 d D U . . .
H27D H 0.382883 0.560016 0.706509 0.074 Uiso 1 1 calc R U . . .
C28D C 0.41260(13) 0.52305(14) 0.74867(16) 0.0600(12) Uani 1 1 d D U . . .
H28D H 0.409016 0.529916 0.768275 0.072 Uiso 1 1 calc R U . . .
C29D C 0.43331(12) 0.49566(13) 0.75584(14) 0.0550(11) Uani 1 1 d D U . . .
C30D C 0.43721(11) 0.48494(13) 0.72554(13) 0.0489(10) Uani 1 1 d D U . . .
H30D H 0.451107 0.465385 0.730497 0.059 Uiso 1 1 calc R U . . .
S1E S 0.41613(17) 0.81406(18) 0.3362(3) 0.125(2) Uani 0.437(5) 1 d D U P K 1
S2E S -0.08707(19) 0.38546(17) 0.3789(3) 0.164(3) Uani 0.512(5) 1 d D U P L 1
S3E S 0.12768(13) 0.64183(18) 0.30050(16) 0.156(2) Uani 0.804(6) 1 d D U P M 1
S4E S 0.16689(6) 0.63515(5) 0.43124(6) 0.0900(5) Uani 1 1 d D U . . .
O1E O 0.4398(5) 0.8414(5) 0.3631(6) 0.189(9) Uani 0.437(5) 1 d D U P K 1
O2E O 0.4335(4) 0.7817(4) 0.3434(6) 0.161(6) Uani 0.437(5) 1 d D U P K 1
O3E O 0.3985(4) 0.8254(5) 0.2947(4) 0.142(5) Uani 0.437(5) 1 d D U P K 1
O4E O -0.0952(5) 0.4075(4) 0.4012(6) 0.163(6) Uani 0.512(5) 1 d D U P L 1
O5E O -0.1167(3) 0.3725(5) 0.3423(4) 0.192(6) Uani 0.512(5) 1 d D U P L 1
O6E O -0.0640(4) 0.3576(4) 0.4034(5) 0.172(7) Uani 0.512(5) 1 d D U P L 1
O7E O 0.34417(13) 0.77723(12) 0.36068(14) 0.0874(14) Uani 1 1 d D U . . .
O8E O -0.00942(12) 0.42549(18) 0.36067(15) 0.1107(19) Uani 1 1 d D U . . .
O9E O 0.12447(17) 0.6789(2) 0.2852(2) 0.108(2) Uani 0.804(6) 1 d D U P M 1
O10E O 0.10935(15) 0.6392(2) 0.3155(2) 0.0976(19) Uani 0.804(6) 1 d D U P M 1
O11E O 0.1214(2) 0.6145(2) 0.2719(3) 0.124(2) Uani 0.804(6) 1 d D U P M 1
O12E O 0.1702(2) 0.66358(14) 0.4117(2) 0.137(3) Uani 1 1 d D U . . .
O13E O 0.1408(2) 0.6440(2) 0.4347(3) 0.162(3) Uani 1 1 d D U . . .
O14E O 0.19736(19) 0.62256(18) 0.46692(19) 0.156(3) Uani 1 1 d D U . . .
N1E N 0.28319(10) 0.71751(9) 0.34779(12) 0.0497(9) Uani 1 1 d D U . . .
N2E N 0.24661(10) 0.67892(9) 0.35901(12) 0.0506(9) Uani 1 1 d D U . . .
N3E N 0.09788(9) 0.52182(11) 0.38207(11) 0.0478(9) Uani 1 1 d D U . . .
N4E N 0.05718(9) 0.48243(12) 0.38516(11) 0.0533(10) Uani 1 1 d D U . . .
C1E C 0.3871(4) 0.8105(6) 0.3481(5) 0.114(3) Uani 0.437(5) 1 d D U P K 1
H1E1 H 0.376044 0.833663 0.342728 0.137 Uiso 0.437(5) 1 calc R U P K 1
H1E2 H 0.370023 0.793173 0.329290 0.137 Uiso 0.437(5) 1 calc R U P K 1
C2E C 0.3995(4) 0.8001(6) 0.3884(5) 0.115(3) Uani 0.437(5) 1 d D U P K 1
H2E1 H 0.416917 0.816662 0.408250 0.138 Uiso 0.437(5) 1 calc R U P K 1
H2E2 H 0.408996 0.775968 0.394141 0.138 Uiso 0.437(5) 1 calc R U P K 1
C3E C 0.3696(2) 0.8011(2) 0.3907(3) 0.101(2) Uani 1 1 d D U . . .
H3XX H 0.376633 0.793781 0.418010 0.121 Uiso 0.512(5) 1 calc R U P K 1
H3YY H 0.360768 0.825432 0.385750 0.121 Uiso 0.512(5) 1 calc R U P L 1
H3ZZ H 0.378010 0.815242 0.378036 0.121 Uiso 0.488(5) 1 calc R U P K 2
H3WW H 0.359572 0.817604 0.399579 0.121 Uiso 0.488(5) 1 calc R U P L 2
C4E C -0.0663(4) 0.4129(3) 0.3651(5) 0.106(3) Uani 0.512(5) 1 d D U P L 1
H4E1 H -0.080646 0.433278 0.349458 0.127 Uiso 0.512(5) 1 calc R U P L 1
H4E2 H -0.045940 0.422231 0.389900 0.127 Uiso 0.512(5) 1 calc R U P L 1
C5E C -0.0573(4) 0.3940(4) 0.3405(5) 0.097(2) Uani 0.512(5) 1 d D U P L 1
H5E1 H -0.077012 0.382343 0.317100 0.117 Uiso 0.512(5) 1 calc R U P L 1
H5E2 H -0.040446 0.375671 0.357105 0.117 Uiso 0.512(5) 1 calc R U P L 1
C6E C -0.0436(2) 0.4209(4) 0.3261(3) 0.090(2) Uani 0.512(5) 1 d D U P L 1
H6E1 H -0.044766 0.411904 0.302429 0.108 Uiso 0.512(5) 1 calc R U P L 1
H6E2 H -0.055853 0.443549 0.318691 0.108 Uiso 0.512(5) 1 calc R U P L 1
C7E C 0.30425(13) 0.73503(12) 0.34346(15) 0.0547(11) Uani 1 1 d D U . . .
H7E H 0.306262 0.728051 0.322566 0.066 Uiso 1 1 calc R U . . .
C8E C 0.32344(14) 0.76318(13) 0.36840(16) 0.0605(12) Uani 1 1 d D U . . .
C9E C 0.31999(15) 0.77444(14) 0.39817(17) 0.0641(13) Uani 1 1 d D U . . .
H9E H 0.332299 0.793960 0.415056 0.077 Uiso 1 1 calc R U . . .
C10E C 0.29804(14) 0.75632(12) 0.40250(16) 0.0601(12) Uani 1 1 d D U . . .
H10E H 0.295278 0.763192 0.422810 0.072 Uiso 1 1 calc R U . . .
C11E C 0.28025(12) 0.72842(11) 0.37743(14) 0.0513(10) Uani 1 1 d D U . . .
C12E C 0.25847(12) 0.70643(11) 0.38155(15) 0.0515(11) Uani 1 1 d D U . . .
H12E H 0.253268 0.712124 0.399980 0.062 Uiso 1 1 calc R U . . .
C13E C 0.22552(12) 0.65638(12) 0.36306(15) 0.0516(11) Uani 1 1 d D U . . .
C14E C 0.19199(14) 0.65924(18) 0.33586(18) 0.0728(16) Uani 1 1 d D U . . .
H14E H 0.183001 0.676350 0.314899 0.087 Uiso 1 1 calc R U . . .
C15E C 0.17093(13) 0.63726(17) 0.33866(17) 0.0707(14) Uani 1 1 d D U . . .
C16E C 0.18305(14) 0.61331(14) 0.36948(18) 0.0658(13) Uani 1 1 d D U . . .
C17E C 0.21698(15) 0.60959(17) 0.3954(2) 0.0826(19) Uani 1 1 d D U . . .
H17E H 0.225938 0.591769 0.415546 0.099 Uiso 1 1 calc R U . . .
C18E C 0.23869(15) 0.63122(17) 0.3929(2) 0.0815(19) Uani 1 1 d D U . . .
H18E H 0.261945 0.628501 0.411399 0.098 Uiso 1 1 calc R U . . .
C19E C 0.16187(14) 0.58958(15) 0.37436(18) 0.0677(14) Uani 1 1 d D U . . .
C20E C 0.15138(16) 0.59812(14) 0.39824(17) 0.0681(14) Uani 1 1 d D U . . .
C21E C 0.13104(15) 0.57528(14) 0.40083(17) 0.0654(14) Uani 1 1 d D U . . .
H21E H 0.124093 0.581677 0.417371 0.078 Uiso 1 1 calc R U . . .
C22E C 0.12060(11) 0.54410(13) 0.38073(14) 0.0510(10) Uani 1 1 d D U . . .
C23E C 0.13022(16) 0.53484(17) 0.3553(2) 0.0748(16) Uani 1 1 d D U . . .
H23E H 0.123362 0.513007 0.341098 0.090 Uiso 1 1 calc R U . . .
C24E C 0.14980(18) 0.55806(17) 0.3513(2) 0.0791(17) Uani 1 1 d D U . . .
H24E H 0.155159 0.552736 0.332973 0.095 Uiso 1 1 calc R U . . .
C25E C 0.06994(12) 0.51636(15) 0.34791(14) 0.0572(12) Uani 1 1 d D U . . .
H25E H 0.065066 0.526620 0.323713 0.069 Uiso 1 1 calc R U . . .
C26E C 0.04650(12) 0.49424(16) 0.34778(14) 0.0607(13) Uani 1 1 d D U . . .
C27E C 0.01654(14) 0.4841(2) 0.31320(16) 0.083(2) Uani 1 1 d D U . . .
H27E H 0.009889 0.492746 0.287592 0.099 Uiso 1 1 calc R U . . .
C28E C -0.00354(15) 0.4615(2) 0.31611(17) 0.095(2) Uani 1 1 d D U . . .
H28E H -0.024489 0.454661 0.292777 0.114 Uiso 1 1 calc R U . . .
C29E C 0.00747(14) 0.4488(2) 0.35384(17) 0.089(2) Uani 1 1 d D U . . .
C30E C 0.03801(13) 0.46014(18) 0.38806(16) 0.0676(15) Uani 1 1 d D U . . .
H30E H 0.045139 0.451688 0.413921 0.081 Uiso 1 1 calc R U . . .
S1F S 0.62613(7) 0.39676(11) 0.75500(12) 0.1073(12) Uani 0.732(5) 1 d D U P N 1
S2F S -0.08189(8) 0.62216(8) 0.37584(11) 0.0854(11) Uani 0.599(5) 1 d D U P O 1
S3F S 0.29007(4) 0.51344(4) 0.63158(5) 0.0724(4) Uani 1 1 d D U . . .
S4F S 0.22910(4) 0.42556(4) 0.55425(5) 0.0735(4) Uani 1 1 d D U . . .
O1F O 0.6426(2) 0.3635(2) 0.7640(3) 0.127(2) Uani 0.732(5) 1 d D U P N 1
O2F O 0.6454(3) 0.4214(3) 0.7905(3) 0.135(3) Uani 0.732(5) 1 d D U P N 1
O3F O 0.6191(2) 0.4104(4) 0.7185(3) 0.155(4) Uani 0.732(5) 1 d D U P N 1
O4F O -0.0855(3) 0.6587(2) 0.3838(5) 0.124(4) Uani 0.599(5) 1 d D U P O 1
O5F O -0.1039(2) 0.6130(4) 0.3340(3) 0.138(4) Uani 0.599(5) 1 d D U P O 1
O6F O -0.0850(3) 0.5994(3) 0.4025(4) 0.118(3) Uani 0.599(5) 1 d D U P O 1
O7F O 0.52122(9) 0.39952(11) 0.71168(14) 0.0782(12) Uani 1 1 d D U . . .
O8F O 0.01191(14) 0.60105(19) 0.38790(19) 0.129(2) Uani 1 1 d D U . . .
O9F O 0.3165(3) 0.5099(4) 0.6747(2) 0.080(3) Uani 0.363(3) 1 d D U P P 1
O10F O 0.2867(3) 0.5485(2) 0.6176(4) 0.073(2) Uani 0.363(3) 1 d D U P P 1
O11F O 0.2596(2) 0.4993(3) 0.6224(4) 0.0713(19) Uani 0.363(3) 1 d D U P P 1
O12F O 0.2604(2) 0.4164(2) 0.5629(3) 0.111(3) Uani 0.648(11) 1 d D U P P 1
O13F O 0.2304(3) 0.4268(2) 0.5891(3) 0.124(4) Uani 0.648(11) 1 d D U P P 1
O14F O 0.2035(2) 0.40488(18) 0.5226(2) 0.106(4) Uani 0.648(11) 1 d D U P P 1
N1F N 0.44356(9) 0.44300(10) 0.66655(11) 0.0491(9) Uani 1 1 d D U . . .
N2F N 0.38176(9) 0.45675(10) 0.62726(11) 0.0510(9) Uani 1 1 d D U . . .
N3F N 0.14330(9) 0.52375(10) 0.47226(11) 0.0461(8) Uani 1 1 d D U . . .
N4F N 0.08276(10) 0.54524(13) 0.43360(12) 0.0593(11) Uani 1 1 d D U . . .
C1F C 0.5892(2) 0.3906(3) 0.7520(3) 0.079(2) Uani 0.732(5) 1 d D U P N 1
H1F1 H 0.594897 0.381118 0.777974 0.095 Uiso 0.732(5) 1 calc R U P N 1
H1F2 H 0.578155 0.413710 0.747265 0.095 Uiso 0.732(5) 1 calc R U P N 1
C2F C 0.56641(18) 0.3663(2) 0.7196(3) 0.074(2) Uani 0.732(5) 1 d D U P N 1
H2F1 H 0.576650 0.342627 0.724899 0.089 Uiso 0.732(5) 1 calc R U P N 1
H2F2 H 0.561257 0.375008 0.693552 0.089 Uiso 0.732(5) 1 calc R U P N 1
C3F C 0.53474(16) 0.36396(17) 0.7174(3) 0.087(2) Uani 1 1 d D U . . .
H3AA H 0.518471 0.348577 0.694623 0.104 Uiso 0.599(5) 1 calc R U P N 1
H3BB H 0.539632 0.353613 0.742683 0.104 Uiso 0.599(5) 1 calc R U P O 1
H3CC H 0.528942 0.353330 0.691825 0.104 Uiso 0.401(5) 1 calc R U P N 2
H3DD H 0.527995 0.347928 0.730634 0.104 Uiso 0.401(5) 1 calc R U P O 2
C4F C -0.0416(3) 0.6170(4) 0.3917(4) 0.105(2) Uani 0.599(5) 1 d D U P O 1
H4F1 H -0.026852 0.622266 0.420931 0.126 Uiso 0.599(5) 1 calc R U P O 1
H4F2 H -0.038210 0.591922 0.388044 0.126 Uiso 0.599(5) 1 calc R U P O 1
C5F C -0.0314(3) 0.6396(4) 0.3706(5) 0.1064(19) Uani 0.599(5) 1 d D U P O 1
H5F1 H -0.038794 0.664195 0.369178 0.128 Uiso 0.599(5) 1 calc R U P O 1
H5F2 H -0.042377 0.630917 0.342565 0.128 Uiso 0.599(5) 1 calc R U P O 1
C6F C 0.0055(3) 0.6391(3) 0.3919(5) 0.1066(19) Uani 0.599(5) 1 d D U P O 1
H6F1 H 0.012189 0.655083 0.378530 0.128 Uiso 0.599(5) 1 calc R U P O 1
H6F2 H 0.017267 0.646077 0.420552 0.128 Uiso 0.599(5) 1 calc R U P O 1
C7F C 0.47542(11) 0.43594(13) 0.68307(14) 0.0526(11) Uani 1 1 d D U . . .
H7F H 0.489391 0.454512 0.685628 0.063 Uiso 1 1 calc R U . . .
C8F C 0.48873(12) 0.40216(13) 0.69666(16) 0.0586(12) Uani 1 1 d D U . . .
C9F C 0.46923(12) 0.37488(14) 0.69373(16) 0.0595(12) Uani 1 1 d D U . . .
H9F H 0.478059 0.351808 0.702932 0.071 Uiso 1 1 calc R U . . .
C10F C 0.43661(13) 0.38187(13) 0.67712(16) 0.0584(12) Uani 1 1 d D U . . .
H10F H 0.422530 0.363600 0.674923 0.070 Uiso 1 1 calc R U . . .
C11F C 0.42419(11) 0.41592(12) 0.66348(14) 0.0527(11) Uani 1 1 d D U . . .
C12F C 0.38963(11) 0.42561(13) 0.64246(14) 0.0520(11) Uani 1 1 d D U . . .
H12F H 0.373780 0.409762 0.640126 0.062 Uiso 1 1 calc R U . . .
C13F C 0.34687(11) 0.46645(13) 0.60490(13) 0.0523(11) Uani 1 1 d D U . . .
C14F C 0.33531(12) 0.48193(15) 0.62435(16) 0.0622(13) Uani 1 1 d D U . . .
H14F H 0.349903 0.486429 0.652515 0.075 Uiso 1 1 calc R U . . .
C15F C 0.30215(11) 0.49130(15) 0.60329(14) 0.0614(13) Uani 1 1 d D U . . .
C16F C 0.28016(12) 0.48448(16) 0.56207(15) 0.0638(13) Uani 1 1 d D U . . .
C17F C 0.29270(13) 0.4685(2) 0.54298(17) 0.0805(19) Uani 1 1 d D U . . .
H17F H 0.278155 0.463002 0.515059 0.097 Uiso 1 1 calc R U . . .
C18F C 0.32621(13) 0.46034(18) 0.56388(16) 0.0744(17) Uani 1 1 d D U . . .
H18F H 0.334676 0.450705 0.550051 0.089 Uiso 1 1 calc R U . . .
C19F C 0.24386(11) 0.49229(14) 0.53756(15) 0.0570(12) Uani 1 1 d D U . . .
C20F C 0.21993(12) 0.47019(13) 0.53464(14) 0.0577(12) Uani 1 1 d D U . . .
C21F C 0.18750(12) 0.48068(13) 0.51345(14) 0.0547(11) Uani 1 1 d D U . . .
H21F H 0.171807 0.465656 0.512634 0.066 Uiso 1 1 calc R U . . .
C22F C 0.17728(10) 0.51252(12) 0.49336(13) 0.0468(10) Uani 1 1 d D U . . .
C23F C 0.20011(12) 0.53448(14) 0.49463(16) 0.0584(12) Uani 1 1 d D U . . .
H23F H 0.193357 0.556305 0.480406 0.070 Uiso 1 1 calc R U . . .
C24F C 0.23311(12) 0.52417(15) 0.51704(17) 0.0649(14) Uani 1 1 d D U . . .
H24F H 0.248809 0.539529 0.518292 0.078 Uiso 1 1 calc R U . . .
C25F C 0.13904(12) 0.55377(14) 0.48397(15) 0.0567(12) Uani 1 1 d D U . . .
H25F H 0.157137 0.566409 0.505961 0.068 Uiso 1 1 calc R U . . .
C26F C 0.10593(13) 0.56717(15) 0.46241(16) 0.0641(14) Uani 1 1 d D U . . .
C27F C 0.09849(19) 0.6011(2) 0.4676(2) 0.102(3) Uani 1 1 d D U . . .
H27F H 0.115633 0.615995 0.487710 0.122 Uiso 1 1 calc R U . . .
C28F C 0.0669(2) 0.6132(2) 0.4443(3) 0.120(3) Uani 1 1 d D U . . .
H28F H 0.061342 0.635903 0.448797 0.144 Uiso 1 1 calc R U . . .
C29F C 0.04359(18) 0.5921(2) 0.4145(2) 0.105(2) Uani 1 1 d D U . . .
C30F C 0.05192(14) 0.55703(19) 0.41060(17) 0.0767(17) Uani 1 1 d D U . . .
H30F H 0.034919 0.541698 0.390996 0.092 Uiso 1 1 calc R U . . .
O9N O 0.3083(5) 0.5464(4) 0.6444(6) 0.077(3) Uiso 0.193(3) 1 d D U P P 3
O10N O 0.2554(3) 0.5179(6) 0.6108(5) 0.073(2) Uiso 0.193(3) 1 d D U P P 3
O11N O 0.3033(5) 0.4919(5) 0.6689(4) 0.072(2) Uiso 0.193(3) 1 d D U P P 3
O9G O 0.2724(2) 0.4867(2) 0.6362(3) 0.073(2) Uiso 0.443(3) 1 d D U P P 2
O10G O 0.32045(19) 0.5260(3) 0.6669(2) 0.063(2) Uiso 0.443(3) 1 d D U P P 2
O11G O 0.2704(3) 0.5434(2) 0.6061(3) 0.0767(19) Uiso 0.443(3) 1 d D U P P 2
O12G O 0.2590(3) 0.4251(5) 0.5933(4) 0.107(6) Uiso 0.352(11) 1 d D U P P 2
O13G O 0.2279(5) 0.4047(4) 0.5252(4) 0.099(5) Uiso 0.352(11) 1 d D U P P 2
O14G O 0.2016(4) 0.4175(5) 0.5576(6) 0.108(6) Uiso 0.352(11) 1 d D U P P 2
S2H S 0.08808(18) 0.8612(2) 0.1721(2) 0.129(3) Uani 0.381(6) 1 d D U P D 2
O4H O 0.1060(5) 0.8730(6) 0.1558(7) 0.137(7) Uiso 0.381(6) 1 d D U P D 2
O6H O 0.0618(5) 0.8864(6) 0.1597(8) 0.156(10) Uiso 0.381(6) 1 d D U P D 2
O5H O 0.0765(7) 0.8256(4) 0.1580(9) 0.197(10) Uiso 0.381(6) 1 d D U P D 2
S1I S 0.2556(3) 0.7133(2) 0.0741(3) 0.172(3) Uani 0.584(9) 1 d D U P G 2
O1I O 0.2524(4) 0.7511(3) 0.0760(5) 0.167(6) Uiso 0.584(9) 1 d D U P G 2
O3I O 0.2859(5) 0.7011(6) 0.1132(5) 0.192(8) Uiso 0.584(9) 1 d D U P G 2
O2I O 0.2558(6) 0.7044(6) 0.0400(5) 0.206(9) Uiso 0.584(9) 1 d D U P G 2
S2I S 0.4477(5) 0.4830(4) 0.8997(6) 0.137(5) Uani 0.30(2) 1 d D U P H 2
O4I O 0.4771(7) 0.5055(8) 0.9185(9) 0.137(10) Uiso 0.30(2) 1 d D U P H 2
O6I O 0.4196(6) 0.5033(7) 0.8686(8) 0.123(9) Uiso 0.30(2) 1 d D U P H 2
O5I O 0.4427(11) 0.4676(14) 0.9284(12) 0.194(13) Uiso 0.30(2) 1 d D U P H 2
S3I S 0.3486(3) 0.6704(2) 0.4977(3) 0.068(3) Uiso 0.179(6) 1 d D U P I 2
O9I O 0.3610(8) 0.6539(9) 0.5363(5) 0.083(5) Uiso 0.179(6) 1 d D U P I 2
O10I O 0.3196(6) 0.6929(7) 0.4841(10) 0.097(7) Uiso 0.179(6) 1 d D U P I 2
O11I O 0.3734(6) 0.6897(7) 0.4979(8) 0.112(8) Uiso 0.179(6) 1 d D U P I 2
S1J S 0.0788(2) 0.1653(3) 0.0955(3) 0.197(4) Uiso 0.502(6) 1 d D U P A 2
O1J O 0.0634(4) 0.1974(4) 0.0728(5) 0.182(7) Uiso 0.502(6) 1 d D U P A 2
O2J O 0.0555(5) 0.1359(5) 0.0840(6) 0.289(14) Uiso 0.502(6) 1 d D U P A 2
O3J O 0.1059(4) 0.1535(5) 0.0938(5) 0.182(7) Uiso 0.502(6) 1 d D U P A 2
S3J S 0.3764(3) 0.3576(5) 0.4527(4) 0.105(5) Uani 0.214(9) 1 d D U P B 2
O9J O 0.3795(7) 0.3203(5) 0.4467(9) 0.115(9) Uiso 0.214(9) 1 d D U P B 2
O10J O 0.3751(11) 0.3785(8) 0.4220(12) 0.145(12) Uiso 0.214(9) 1 d D U P B 2
S2K S 0.0156(3) 0.5073(3) 0.5758(3) 0.126(3) Uani 0.313(5) 1 d D U P F 2
O4K O 0.0139(6) 0.4710(6) 0.5582(7) 0.137(5) Uiso 0.313(5) 1 d D U P F 2
O5K O 0.0307(6) 0.5073(7) 0.6171(6) 0.127(5) Uiso 0.313(5) 1 d D U P F 2
O6K O -0.0082(6) 0.5349(6) 0.5544(8) 0.120(5) Uiso 0.313(5) 1 d D U P F 2
C4K C 0.0503(5) 0.5263(7) 0.5792(9) 0.099(3) Uiso 0.313(5) 1 d D U P F 2
H4K1 H 0.043586 0.530831 0.551418 0.118 Uiso 0.313(5) 1 calc R U P F 2
H4K2 H 0.055322 0.549439 0.592927 0.118 Uiso 0.313(5) 1 calc R U P F 2
C5K C 0.0814(6) 0.5048(7) 0.6008(8) 0.096(3) Uiso 0.313(5) 1 d D U P F 2
H5K1 H 0.083608 0.493826 0.624372 0.115 Uiso 0.313(5) 1 calc R U P F 2
H5K2 H 0.099994 0.521574 0.611646 0.115 Uiso 0.313(5) 1 calc R U P F 2
C6K C 0.0868(6) 0.4752(7) 0.5792(7) 0.093(3) Uiso 0.313(5) 1 d D U P F 2
H6K1 H 0.108730 0.464680 0.599533 0.111 Uiso 0.313(5) 1 calc R U P F 2
H6K2 H 0.070214 0.456608 0.572139 0.111 Uiso 0.313(5) 1 calc R U P F 2
S1K S 0.2789(4) 0.2847(4) 0.0915(4) 0.137(3) Uiso 0.170(4) 1 d D U P E 2
O1K O 0.2436(5) 0.2873(12) 0.0605(6) 0.19(2) Uiso 0.170(4) 1 d D U P E 2
O2K O 0.2982(9) 0.3085(8) 0.0854(9) 0.127(4) Uiso 0.170(4) 1 d D U P E 2
O3K O 0.2912(9) 0.2485(5) 0.0983(9) 0.148(6) Uiso 0.170(4) 1 d D U P E 2
S1H S 0.4037(6) 0.1334(6) 0.3873(7) 0.331(11) Uiso 0.418(5) 1 d D U P C 2
C1H C 0.3692(7) 0.1458(9) 0.3863(10) 0.164(9) Uiso 0.418(5) 1 d D U P C 2
H1H1 H 0.355740 0.123937 0.375127 0.197 Uiso 0.418(5) 1 calc R U P C 2
H1H2 H 0.378799 0.144719 0.415509 0.197 Uiso 0.418(5) 1 calc R U P C 2
O1H O 0.4296(9) 0.1197(14) 0.4274(10) 0.391(19) Uiso 0.418(5) 1 d D U P C 2
O3H O 0.3909(11) 0.1056(12) 0.3563(14) 0.391(19) Uiso 0.418(5) 1 d D U P C 2
O2H O 0.4174(12) 0.1632(10) 0.3789(18) 0.391(19) Uiso 0.418(5) 1 d D U P C 2
S1L S 0.4510(3) 0.7983(4) 0.5051(4) 0.255(5) Uiso 0.563(5) 1 d D U P K 2
O1L O 0.4600(10) 0.7619(8) 0.5047(12) 0.366(19) Uiso 0.563(5) 1 d D U P K 2
O2L O 0.4706(8) 0.8290(8) 0.5176(10) 0.325(16) Uiso 0.563(5) 1 d D U P K 2
O3L O 0.4328(9) 0.7954(10) 0.5225(11) 0.341(17) Uiso 0.563(5) 1 d D U P K 2
C1L C 0.4202(4) 0.8087(5) 0.4531(5) 0.117(3) Uiso 0.563(5) 1 d D U P K 2
H1L1 H 0.408051 0.829476 0.452955 0.141 Uiso 0.563(5) 1 calc R U P K 2
H1L2 H 0.432435 0.816978 0.442111 0.141 Uiso 0.563(5) 1 calc R U P K 2
C2L C 0.3956(4) 0.7844(5) 0.4238(5) 0.116(3) Uiso 0.563(5) 1 d D U P K 2
H2L1 H 0.405914 0.768023 0.415182 0.139 Uiso 0.563(5) 1 calc R U P K 2
H2L2 H 0.387345 0.770145 0.436626 0.139 Uiso 0.563(5) 1 calc R U P K 2
S2L S -0.1009(3) 0.3390(3) 0.3243(3) 0.225(5) Uiso 0.488(5) 1 d D U P L 2
O4L O -0.1237(3) 0.3159(4) 0.2902(4) 0.131(5) Uiso 0.488(5) 1 d D U P L 2
O5L O -0.1182(5) 0.3649(5) 0.3319(7) 0.195(6) Uiso 0.488(5) 1 d D U P L 2
O6L O -0.0754(6) 0.3200(8) 0.3603(6) 0.39(3) Uiso 0.488(5) 1 d D U P L 2
C4L C -0.0803(4) 0.3629(4) 0.3075(5) 0.107(3) Uiso 0.488(5) 1 d D U P L 2
H4L1 H -0.057874 0.352491 0.324778 0.128 Uiso 0.488(5) 1 calc R U P L 2
H4L2 H -0.090123 0.351934 0.280675 0.128 Uiso 0.488(5) 1 calc R U P L 2
C5L C -0.0734(3) 0.3942(4) 0.3013(5) 0.097(2) Uiso 0.488(5) 1 d D U P L 2
H5L1 H -0.085141 0.411683 0.306790 0.116 Uiso 0.488(5) 1 calc R U P L 2
H5L2 H -0.082564 0.396152 0.272317 0.116 Uiso 0.488(5) 1 calc R U P L 2
C6L C -0.0360(3) 0.4050(5) 0.3265(4) 0.097(3) Uiso 0.488(5) 1 d D U P L 2
H6L1 H -0.025549 0.381380 0.333036 0.117 Uiso 0.488(5) 1 calc R U P L 2
H6L2 H -0.034596 0.413883 0.304655 0.117 Uiso 0.488(5) 1 calc R U P L 2
S3L S 0.12819(15) 0.64438(15) 0.2973(2) 0.0240(16) Uiso 0.196(6) 1 d D U P M 2
O9L O 0.1223(8) 0.6607(7) 0.2622(6) 0.111(4) Uiso 0.196(6) 1 d D U P M 2
O11L O 0.1048(7) 0.6163(6) 0.2878(9) 0.114(4) Uiso 0.196(6) 1 d D U P M 2
O10L O 0.1279(7) 0.6706(6) 0.3239(7) 0.104(4) Uiso 0.196(6) 1 d D U P M 2
S1N S 0.6382(3) 0.3496(4) 0.7990(4) 0.151(5) Uiso 0.268(5) 1 d D U P N 2
O2N O 0.6437(9) 0.3702(9) 0.8340(9) 0.180(13) Uiso 0.268(5) 1 d D U P N 2
C1N C 0.5950(5) 0.3439(6) 0.7665(7) 0.079(2) Uiso 0.268(5) 1 d D U P N 2
H1N1 H 0.589990 0.327733 0.744397 0.094 Uiso 0.268(5) 1 calc R U P N 2
H1N2 H 0.587879 0.331861 0.781811 0.094 Uiso 0.268(5) 1 calc R U P N 2
C2N C 0.5753(5) 0.3753(7) 0.7485(8) 0.072(5) Uiso 0.268(5) 1 d D U P N 2
H2N1 H 0.581962 0.387907 0.732995 0.086 Uiso 0.268(5) 1 calc R U P N 2
H2N2 H 0.578867 0.391362 0.769944 0.086 Uiso 0.268(5) 1 calc R U P N 2
O3N O 0.6519(6) 0.3152(5) 0.8137(7) 0.094(6) Uiso 0.268(5) 1 d D U P N 2
O1N O 0.6509(7) 0.3717(7) 0.7827(9) 0.129(3) Uiso 0.268(5) 1 d D U P N 2
S2N S -0.0502(7) 0.7053(6) 0.3267(9) 0.355(11) Uiso 0.401(5) 1 d D U P O 2
O4N O -0.0761(11) 0.7095(13) 0.2832(10) 0.355(11) Uiso 0.401(5) 1 d D U P O 2
C5N C -0.0404(5) 0.6274(6) 0.3408(7) 0.1074(19) Uiso 0.401(5) 1 d D U P O 2
H5N1 H -0.052240 0.607809 0.343344 0.129 Uiso 0.401(5) 1 calc R U P O 2
H5N2 H -0.039122 0.622114 0.317909 0.129 Uiso 0.401(5) 1 calc R U P O 2
C4N C -0.0592(6) 0.6625(5) 0.3329(7) 0.1075(19) Uiso 0.401(5) 1 d D U P O 2
H4N1 H -0.061659 0.664249 0.355229 0.129 Uiso 0.401(5) 1 calc R U P O 2
H4N2 H -0.081652 0.657883 0.308282 0.129 Uiso 0.401(5) 1 calc R U P O 2
O5N O -0.0615(13) 0.7319(11) 0.3429(15) 0.355(11) Uiso 0.401(5) 1 d D U P O 2
O6N O -0.0154(9) 0.7082(13) 0.3424(16) 0.355(11) Uiso 0.401(5) 1 d D U P O 2
C6N C -0.0061(5) 0.6311(6) 0.3792(7) 0.1072(19) Uiso 0.401(5) 1 d D U P O 2
H6N1 H 0.005364 0.651014 0.376461 0.129 Uiso 0.401(5) 1 calc R U P O 2
H6N2 H -0.007681 0.636556 0.401807 0.129 Uiso 0.401(5) 1 calc R U P O 2
C2S C 0.2462(4) 0.4912(5) 0.4247(6) 0.114(3) Uiso 0.304(7) 1 d D U P Q 1
O1S O 0.2671(5) 0.5057(5) 0.4232(6) 0.114(3) Uiso 0.304(7) 1 d D U P Q 1
C4S C 0.2514(6) 0.4556(5) 0.4435(9) 0.113(3) Uiso 0.304(7) 1 d D U P Q 1
H4S1 H 0.231483 0.448721 0.441566 0.169 Uiso 0.304(7) 1 calc R U P Q 1
H4S2 H 0.255721 0.438208 0.429301 0.169 Uiso 0.304(7) 1 calc R U P Q 1
H4S3 H 0.270251 0.456571 0.471960 0.169 Uiso 0.304(7) 1 calc R U P Q 1
O1T O 0.2573(8) 0.5398(8) 0.4569(10) 0.113(3) Uiso 0.196(7) 1 d D U P Q 2
C2T C 0.2537(8) 0.5138(11) 0.4370(13) 0.114(3) Uiso 0.196(7) 1 d D U P Q 2
C4T C 0.2814(12) 0.4960(12) 0.4385(17) 0.114(3) Uiso 0.196(7) 1 d D U P Q 2
H4T1 H 0.272689 0.475719 0.420142 0.171 Uiso 0.196(7) 1 calc R U P Q 2
H4T2 H 0.291407 0.512860 0.430290 0.171 Uiso 0.196(7) 1 calc R U P Q 2
H4T3 H 0.298109 0.487922 0.466105 0.171 Uiso 0.196(7) 1 calc R U P Q 2
C3S C 0.2130(4) 0.5056(5) 0.4100(6) 0.114(3) Uiso 0.5 1 d D U P . .
H3EE H 0.201114 0.488255 0.415037 0.171 Uiso 0.304(7) 1 calc R U P Q 1
H3FF H 0.215714 0.527586 0.424405 0.171 Uiso 0.304(7) 1 calc R U P Q 1
H3GG H 0.200359 0.510366 0.380994 0.171 Uiso 0.304(7) 1 calc R U P Q 1
H3HH H 0.207815 0.484763 0.392969 0.171 Uiso 0.196(7) 1 calc R U P Q 2
H3II H 0.206619 0.501135 0.428343 0.171 Uiso 0.196(7) 1 calc R U P Q 2
H3JJ H 0.200756 0.526068 0.392954 0.171 Uiso 0.196(7) 1 calc R U P Q 2
K1 K 0.11259(5) 0.56557(6) 0.22107(7) 0.0616(5) Uani 0.55 1 d . . P M 1
K1' K 0.1027(7) 0.5890(8) 0.1968(9) 0.142(8) Uiso 0.1 1 d . . P M 3
K2 K 0.34733(11) 0.64557(12) 0.59346(12) 0.0746(9) Uani 0.47 1 d . . P I 1
K2' K 0.3236(4) 0.6401(4) 0.5692(5) 0.138(4) Uani 0.2 1 d . U P I 2
K2A K 0.35618(19) 0.6631(2) 0.5930(2) 0.0944(18) Uani 0.33 1 d . U P R 3
K3 K 0.12556(6) 0.54075(7) 0.13607(7) 0.0633(6) Uani 0.5 1 d . U P M 1
K4 K 0.25118(9) 0.48751(5) 0.68234(9) 0.1392(11) Uani 0.9 1 d . U P P .
K5 K 0.41648(10) 0.30424(11) 0.53002(10) 0.1267(13) Uani 0.6 1 d . . P B .
K6 K 0.4365(2) 0.5742(2) 0.9008(3) 0.130(3) Uani 0.27 1 d . . P H 1
K8 K 0.29754(10) 0.41128(11) 0.64883(12) 0.0956(11) Uani 0.45 1 d . . P P 1
K9 K 0.06636(9) 0.33869(10) 0.27687(16) 0.1681(17) Uani 0.75 1 d . . P S 1
K10 K 0.42562(11) 0.68155(13) 0.55066(17) 0.1204(19) Uani 0.4 1 d . . P I 1
K11 K 0.21352(13) 0.56885(14) 0.59150(18) 0.1243(15) Uani 0.45 1 d . . P P .
K12 K 0.0877(3) 0.0872(3) 0.0698(3) 0.157(3) Uani 0.35 1 d . U P A 2
K13 K 0.20821(18) 0.34765(15) 0.47989(14) 0.1059(18) Uani 0.33 1 d . U P P 1
O1W O 0.23419(16) 0.55885(13) 0.67161(18) 0.0993(16) Uani 1 1 d . . . . .
O2W O 0.1389(3) 0.4694(3) 0.1276(4) 0.109(3) Uiso 0.5 1 d . . P . .
O3W O 0.1261(3) 0.4491(3) 0.2171(4) 0.102(3) Uiso 0.5 1 d . U P T 1
O4W O 0.0954(2) 0.5106(2) 0.1685(2) 0.0663(19) Uiso 0.5 1 d . . P . .
O5W O 0.15916(17) 0.52750(19) 0.57066(17) 0.123(2) Uani 1 1 d . . . . .
O6W O 0.1081(4) 0.1263(5) 0.0727(4) 0.189(6) Uani 0.65 1 d . U P U 1
O7W O 0.15524(19) 0.5139(2) 0.2805(2) 0.108(2) Uani 0.8 1 d . U P . .
O8W O 0.1969(2) 0.6270(2) 0.5409(2) 0.166(3) Uani 1 1 d . . . . .
O9W O 0.2207(3) 0.2960(4) 0.0376(4) 0.189(6) Uani 0.75 1 d . U P V 1
O10W O 0.3262(2) 0.40753(18) 0.1978(2) 0.104(2) Uani 0.75 1 d . . P . .
O11W O 0.2919(2) 0.4057(2) 0.2338(3) 0.160(3) Uani 1 1 d . U . . .
O12W O 0.3504(2) 0.4649(2) 0.3056(3) 0.063(2) Uiso 0.5 1 d . U P W 1
O14W O 0.1251(2) 0.0867(3) 0.1549(3) 0.136(3) Uani 0.75 1 d . U P X 1
O15W O 0.1135(5) 0.0562(6) 0.0939(7) 0.151(6) Uiso 0.4 1 d . U P Y 1
O16W O 0.4438(8) 0.2372(9) 0.5600(10) 0.144(10) Uiso 0.25 1 d . . P B 1
O17W O 0.500000 0.2978(8) 0.750000 0.199(9) Uiso 0.6 2 d S . P . .
O18W O 0.3621(3) 0.6272(3) 0.6738(4) 0.085(3) Uiso 0.5 1 d . U P I 1
O19W O 0.2983(3) 0.5983(3) 0.5802(3) 0.136(3) Uani 0.75 1 d . . P I 1
O20W O 0.2609(3) 0.6018(4) 0.4971(4) 0.118(4) Uani 0.5 1 d . U P Z 1
O21W O 0.3046(4) 0.2880(4) 0.4700(5) 0.136(5) Uiso 0.5 1 d . U P A 1
O22W O 0.250000 0.250000 0.500000 0.23(2) Uiso 0.5 2 d S U P B 1
O24W O 0.3929(3) 0.2853(3) 0.4529(3) 0.142(3) Uani 0.75 1 d . U P B 1
O25W O 0.3363(3) 0.2548(3) 0.4336(4) 0.177(5) Uani 0.75 1 d . U P C 1
O26W O 0.4407(2) 0.3293(2) 0.6040(3) 0.120(3) Uani 0.75 1 d . . P . .
O27W O 0.3429(6) 0.2561(4) 0.6218(8) 0.267(11) Uani 0.65 1 d . . P . .
O28W O 0.45022(19) 0.4211(2) 0.5409(3) 0.162(3) Uani 1 1 d . . . . .
O29W O 0.4790(2) 0.3855(3) 0.6129(3) 0.162(3) Uani 1 1 d . . . . .
O30W O 0.5232(4) 0.4536(4) 0.4843(4) 0.106(4) Uani 0.5 1 d . U P D 1
O31W O 0.3299(3) 0.3246(2) 0.5985(3) 0.093(3) Uani 0.5 1 d . U P E 1
O32W O 0.2557(3) 0.3886(4) 0.4903(3) 0.156(4) Uani 0.75 1 d . . P P 1
O34W O 0.3790(4) 0.1496(3) 0.5901(4) 0.170(5) Uani 0.75 1 d . U P F 1
O35W O 0.3553(3) 0.1885(4) 0.4699(4) 0.186(5) Uani 0.75 1 d . . P G 1
O36W O 0.3199(3) 0.1302(3) 0.4286(5) 0.147(5) Uani 0.6 1 d . . P . .
O37W O 0.4900(3) 0.1673(4) 0.6654(4) 0.170(5) Uani 0.75 1 d . U P H 1
O38W O 0.0321(3) 0.3919(3) 0.2845(5) 0.174(5) Uani 0.75 1 d . U P S 1
O39W O 0.5107(12) 0.1752(14) 0.5609(17) 0.195(16) Uiso 0.25 1 d . U P I 1
O40W O 0.27329(18) 0.4180(2) 0.6917(3) 0.113(2) Uani 0.75 1 d . U P P 1
O41W O 0.1950(3) 0.4645(2) 0.6101(3) 0.137(3) Uani 0.75 1 d . U P P 1
O42W O 0.16685(17) 0.56109(17) 0.2170(2) 0.0520(15) Uani 0.5 1 d . . P M 1
O44W O 0.6179(4) 0.3001(4) 0.5769(5) 0.139(5) Uiso 0.5 1 d . . P J 1
O45W O 0.4221(3) 0.6857(3) 0.4907(4) 0.105(3) Uiso 0.5 1 d . . P I 1
O47W O 0.6499(3) 0.1495(2) 0.5523(3) 0.180(4) Uani 1 1 d . . . . .
O48W O 0.0201(2) 0.3920(2) 0.7054(3) 0.100(2) Uani 0.65 1 d . . P . .
O49W O 0.5434(2) 0.0987(3) 0.3351(3) 0.175(4) Uani 1 1 d . . . . .
O50W O 0.43817(15) 0.0855(2) 0.21635(19) 0.120(2) Uani 1 1 d . . . . .
O51W O 0.5762(3) 0.1616(4) 0.3729(4) 0.226(5) Uani 1 1 d . . . . .
O52W O 0.4281(3) 0.1985(3) 0.1934(3) 0.098(3) Uani 0.5 1 d . U P K 1
O53W O 0.3819(3) 0.2104(3) 0.1549(4) 0.131(3) Uani 0.75 1 d . U P L 1
O54W O 0.3934(5) 0.8007(5) 0.5024(6) 0.161(6) Uiso 0.5 1 d . U P M 1
O55W O 0.1042(3) 0.2936(2) 0.2623(3) 0.194(4) Uani 1 1 d . U . . .
O56W O 0.5538(7) 0.2129(8) 0.4046(9) 0.169(9) Uiso 0.35 1 d . U P N 1
O57W O 0.3618(6) 0.7374(5) 0.5851(9) 0.202(9) Uani 0.5 1 d . . P . .
O58W O 0.4810(4) 0.0897(4) 0.5434(5) 0.148(5) Uani 0.5 1 d . U P . .
O60W O 0.0766(3) 0.5279(3) 0.2510(3) 0.108(3) Uani 0.5 1 d . U P O 2
O61W O 0.4242(5) 0.7263(6) 0.6036(7) 0.197(8) Uani 0.5 1 d . . P . .
O62W O 0.28764(16) 0.72287(19) 0.5145(2) 0.085(2) Uani 0.65 1 d . U P P 1
O63W O 0.32868(15) 0.4593(2) 0.73313(18) 0.0635(15) Uani 0.6 1 d . U P P 1
O64W O 0.3416(3) 0.4920(3) 0.7424(4) 0.150(4) Uani 0.75 1 d . U P Q 2
O65W O 0.0289(14) 0.1378(19) -0.006(2) 0.193(14) Uiso 0.2 1 d . U P R 1
O66W O 0.5602(12) 0.7105(13) 0.7046(15) 0.176(15) Uiso 0.25 1 d . U P S 1
O67W O 0.5869(5) 0.7293(5) 0.7871(6) 0.170(6) Uiso 0.5 1 d . U P T 1
O68W O 0.0592(5) 0.2845(6) 0.2220(6) 0.093(5) Uiso 0.25 1 d . U P S 1
O70W O 0.4762(10) 0.2063(11) 0.6540(12) 0.169(11) Uiso 0.25 1 d . U P U 2
O71W O 0.4352(5) 0.6419(6) 0.9259(8) 0.273(10) Uani 0.75 1 d . U P H 1
O72W O 0.4985(5) 0.5946(8) 0.9370(9) 0.252(13) Uani 0.5 1 d . . P . .
O73W O 0.4817(8) 0.3378(9) 0.3637(10) 0.264(11) Uani 0.5 1 d . U P V 1
O74W O 0.4829(18) 0.811(2) 0.416(2) 0.26(3) Uiso 0.25 1 d . U P W 2
O75W O 0.4403(7) 0.2559(7) 0.4561(9) 0.230(11) Uani 0.5 1 d . . P . .
O76W O 0.4745(5) 0.2801(4) 0.6639(6) 0.237(8) Uani 0.7 1 d . U P . .
O77W O 0.4701(7) 0.1807(5) 0.2874(8) 0.253(11) Uani 0.6 1 d . . P . .
O78W O 0.0416(2) 0.5539(2) 0.1781(2) 0.098(2) Uani 0.7 1 d . . P . .
O79W O 0.0564(13) 0.2404(15) 0.2170(17) 0.191(13) Uiso 0.25 1 d . U P X 2
O80W O 0.0766(6) 0.2268(4) 0.2475(7) 0.243(8) Uani 0.7 1 d . U P Y 1
O81W O -0.1162(4) 0.3915(4) 0.2777(5) 0.110(4) Uiso 0.4 1 d . U P Z 1
O82W O -0.0408(6) 0.4023(6) 0.4971(7) 0.202(8) Uani 0.5 1 d . . P A 1
O83W O 0.4694(4) 0.6349(4) 0.6094(4) 0.124(5) Uani 0.45 1 d . U P I 1
O85W O 0.5074(12) 0.2348(14) 0.4151(15) 0.248(19) Uiso 0.3 1 d . . P B 1
O87W O 0.3702(10) 0.5014(11) 0.4494(14) 0.139(12) Uiso 0.2 1 d . U P C 1
O88W O 0.4170(3) 0.5317(4) 0.9366(4) 0.083(3) Uiso 0.35 1 d . . P D 2
O89W O 0.1124(4) 0.0230(5) 0.1036(5) 0.090(4) Uiso 0.3 1 d . U P A 2
O90W O 0.2789(4) 0.2137(4) 0.0634(5) 0.193(5) Uani 0.75 1 d . U P E 1
O91W O 0.4606(6) 0.1318(5) 0.5759(9) 0.195(9) Uani 0.5 1 d . U P F 1
O92W O 0.4226(14) 0.2146(16) 0.4872(17) 0.226(16) Uiso 0.25 1 d . U P G 3
O94W O -0.1402(5) 0.4025(5) 0.4183(6) 0.169(6) Uiso 0.5 1 d . U P H 1
O95W O 0.4727(7) 0.3158(8) 0.5303(9) 0.235(10) Uiso 0.5 1 d . . P B 1
O97W O 0.4399(5) 0.1153(5) 0.6266(7) 0.221(7) Uani 0.65 1 d . U P I 1
O96W O 0.4744(9) 0.7861(10) 0.4902(11) 0.273(13) Uiso 0.5 1 d . U P J 1
O98W O 0.4258(16) 0.8401(17) 0.480(2) 0.212(17) Uiso 0.2 1 d . U P K 1
O99W O 0.0726(5) 0.7869(8) 0.1217(9) 0.228(10) Uani 0.5 1 d . U P L 1
O1X O 0.1226(3) 0.4938(3) 0.2275(4) 0.086(3) Uiso 0.4 1 d . U P M 2
O2X O 0.3187(6) 0.3846(6) 0.6217(7) 0.199(8) Uiso 0.5 1 d . U P N 3
O3X O 0.2631(8) 0.7870(10) 0.0644(10) 0.270(13) Uiso 0.5 1 d . U P O 1
O4X O 0.4308(8) 0.4766(9) 0.4836(11) 0.258(12) Uiso 0.5 1 d . U P P 1
O5X O 0.3310(11) 0.7644(13) 0.5214(14) 0.161(14) Uiso 0.2 1 d . . P Q 2
O6X O 0.4834(8) 0.3830(9) 0.5130(10) 0.270(12) Uiso 0.5 1 d . U P . .
O7X O 0.3734(6) 0.5513(7) 0.8826(8) 0.206(9) Uiso 0.5 1 d . U P H 1
O8X O 0.3253(3) 0.4403(3) 0.2954(4) 0.157(4) Uani 0.75 1 d . U P R 2
O9X O 0.0364(9) 0.2911(10) 0.2850(11) 0.154(11) Uiso 0.25 1 d . U P S 1
O10X O 0.4355(2) 0.6591(3) 0.5893(2) 0.115(3) Uani 0.7 1 d . U P S 2
O11X O 0.0352(7) 0.1052(8) 0.0319(9) 0.224(11) Uani 0.5 1 d . U P T 1
O12X O 0.0032(7) 0.2382(8) 0.0327(9) 0.243(11) Uani 0.5 1 d . U P . .
O13X O 0.2808(9) 0.3615(10) 0.5436(11) 0.154(11) Uiso 0.25 1 d . . P U 2
O14X O 0.0327(9) 0.1158(10) 0.0127(11) 0.123(9) Uiso 0.25 1 d . U P A 2
O15X O 0.4105(8) 0.2256(9) 0.6046(10) 0.195(11) Uiso 0.35 1 d . . P V 1
O16X O 0.3803(11) 0.2571(12) 0.5457(14) 0.223(16) Uiso 0.3 1 d . . P B 2
O17X O 0.439(2) 0.128(3) 0.560(3) 0.20(2) Uiso 0.15 1 d . U P W 2
O18X O 0.3938(7) 0.2889(8) 0.6248(9) 0.243(11) Uiso 0.5 1 d . . P X 1
O19X O 0.1875(5) 0.2680(6) 0.4682(7) 0.188(7) Uiso 0.5 1 d . . P . .
O20X O 0.1504(7) 0.2958(8) -0.0256(9) 0.197(10) Uiso 0.4 1 d . . P Y 1
O21X O 0.2793(5) 0.1095(5) 0.3203(6) 0.105(5) Uiso 0.35 1 d . U P Z 2
O23X O 0.4165(5) 0.1810(5) 0.4993(6) 0.255(7) Uani 0.8 1 d . U P A 1
O24X O 0.4405(6) 0.1304(7) 0.4757(8) 0.207(8) Uiso 0.5 1 d . U P B 1
O22X O 0.4644(8) 0.1856(9) 0.4734(9) 0.138(9) Uiso 0.25 1 d . . P C 1
O25X O 0.3247(6) 0.0737(6) 0.3059(7) 0.194(8) Uiso 0.5 1 d . U P D 2
O26X O 0.3821(2) 0.7265(3) 0.4885(3) 0.127(3) Uani 0.7 1 d . U P I 1
O38X O 0.6230(8) 0.3282(9) 0.8210(11) 0.171(10) Uiso 0.3 1 d . U P E 1
O27X O 0.0364(6) 0.0305(7) -0.0037(8) 0.088(7) Uiso 0.25 1 d . U P A 2
O28X O 0.2211(5) 0.3224(6) 0.4712(6) 0.162(6) Uiso 0.5 1 d . U P F 2
O31X O 0.3098(6) 0.2285(7) 0.0690(7) 0.128(7) Uiso 0.3 1 d . U P G 2
O32X O 0.4685(13) 0.4272(16) 0.4842(17) 0.232(15) Uani 0.25 1 d . U P H 2
O33X O 0.0322(6) 0.2172(7) 0.1691(8) 0.156(8) Uiso 0.35 1 d . U P I 3
O39X O 0.0398(5) 0.3630(5) 0.2723(6) 0.100(5) Uiso 0.3 1 d . U P J 3
O35X O 0.4250(9) 0.6055(10) 0.9176(11) 0.224(12) Uiso 0.4 1 d . U P K 3
O34X O 0.3946(11) 0.5673(11) 0.8849(12) 0.141(12) Uiso 0.2 1 d . U P L 2
O36X O 0.4028(7) 0.1963(7) 0.1556(9) 0.116(7) Uiso 0.25 1 d . U P M 2
O41X O 0.5041(7) 0.1512(8) 0.5172(9) 0.154(9) Uiso 0.3 1 d . U P N 2
O42X O 0.1790(6) 0.3481(7) 0.4818(8) 0.211(9) Uiso 0.5 1 d . . P O 2
O43X O 0.0689(12) 0.2878(13) 0.3272(15) 0.207(17) Uiso 0.25 1 d . U P P 2
O44X O -0.0397(9) 0.3849(10) 0.4389(11) 0.208(12) Uiso 0.35 1 d . U P Q 2
O45X O -0.1120(6) 0.4006(7) 0.3740(7) 0.125(7) Uiso 0.35 1 d . U P R 2
O46X O 0.4669(5) 0.1430(6) 0.6625(8) 0.193(7) Uani 0.5 1 d . U P S 2
O47X O 0.2632(4) 0.7248(5) 0.5235(5) 0.136(5) Uiso 0.45 1 d . U P T 2
O48X O 0.4424(6) 0.2906(7) 0.7054(8) 0.214(9) Uiso 0.5 1 d . . P . .
O51X O 0.0556(7) 0.2176(8) 0.0473(9) 0.155(9) Uiso 0.3 1 d . U P U 1
O90X O -0.0779(5) 0.7227(5) 0.3557(6) 0.146(6) Uiso 0.45 1 d . U P V 1
O61X O 0.2573(11) 0.6839(13) 0.5152(15) 0.227(15) Uiso 0.3 1 d . U P W 1
O40X O 0.3713(6) 0.5091(6) 0.7941(7) 0.192(7) Uiso 0.5 1 d . U P X 3
O50X O 0.2389(8) 0.8175(9) 0.0293(10) 0.259(12) Uiso 0.5 1 d . U P Y 3
O54X O 0.0579(4) 0.5225(4) 0.2539(5) 0.104(4) Uiso 0.4 1 d . U P Z 3
O52X O 0.6330(6) 0.4070(7) 0.7739(8) 0.156(7) Uiso 0.5 1 d . U P A 3
O55X O 0.1223(5) 0.4379(6) 0.1859(6) 0.109(6) Uiso 0.3 1 d . U P B 3
O56X O 0.4065(6) 0.1486(7) 0.4316(8) 0.107(6) Uiso 0.25 1 d . U P C 3
O57X O 0.5088(7) 0.1841(8) 0.6990(9) 0.216(9) Uiso 0.5 1 d . U P D 3
O58X O 0.6353(7) 0.3103(6) 0.7958(8) 0.139(7) Uiso 0.35 1 d . U P E 3
O60X O 0.4886(14) 0.7645(15) 0.3872(18) 0.187(18) Uiso 0.2 1 d . U P F 3
O63X O 0.5382(11) 0.2183(12) 0.3557(14) 0.225(15) Uiso 0.3 1 d . U P G 3
O64X O 0.4034(13) 0.1676(14) 0.6149(15) 0.122(12) Uiso 0.15 1 d . U P H 3
O71X O 0.3379(3) 0.4587(3) 0.2890(3) 0.069(2) Uiso 0.5 1 d . U P I 3
O75X O 0.4785(7) 0.3518(7) 0.3974(9) 0.163(8) Uiso 0.35 1 d . U P J 2
O76X O 0.2426(4) 0.6057(4) 0.4668(5) 0.138(5) Uiso 0.5 1 d . U P K 2
O77X O 0.6026(12) 0.7532(13) 0.7705(14) 0.125(13) Uiso 0.15 1 d . U P L 2
O78X O 0.3522(5) 0.6188(5) 0.6570(6) 0.144(6) Uiso 0.5 1 d . U P I 2
O85X O 0.3121(6) 0.2847(6) 0.4569(7) 0.151(7) Uiso 0.4 1 d . U P M 2
O87X O 0.3599(4) 0.5083(4) 0.4178(6) 0.143(5) Uiso 0.5 1 d . U P N 2
O72X O 0.4988(8) 0.7196(9) 0.7051(10) 0.251(12) Uiso 0.5 1 d . U P O 4
O37X O 0.3624(5) 0.2196(6) 0.1239(7) 0.167(7) Uiso 0.5 1 d . U P P 4
O74X O 0.0369(6) 0.2519(7) 0.1878(8) 0.081(6) Uiso 0.2 1 d . U P Q 4
O86X O 0.5165(10) 0.1562(10) 0.6811(12) 0.225(11) Uiso 0.4 1 d . U P R 4
O73X O 0.1168(6) 0.0835(7) 0.1189(9) 0.153(7) Uiso 0.35 1 d . U P S 4
O65X O -0.1133(6) 0.4081(6) 0.4394(6) 0.158(6) Uiso 0.45 1 d . U P T 4
O66X O 0.6202(11) 0.3232(12) 0.8530(14) 0.274(16) Uiso 0.4 1 d . U P U 4
O69W O 0.2217(7) 0.2991(9) 0.4583(9) 0.102(8) Uiso 0.2 1 d . U P V 5
O49X O 0.3400(6) 0.3610(7) 0.6198(8) 0.155(7) Uiso 0.35 1 d . U P W 5
O67X O 0.1743(8) 0.4716(9) 0.6119(10) 0.246(12) Uiso 0.5 1 d . U P P 5
O68X O 0.0270(9) 0.1669(11) -0.0248(11) 0.180(11) Uiso 0.3 1 d . U P X 5
O69X O 0.4849(17) 0.769(2) 0.413(2) 0.22(2) Uiso 0.2 1 d . U P Y 5
O70X O 0.5535(8) 0.7184(9) 0.7152(10) 0.192(11) Uiso 0.4 1 d . U P Z 5
O79X O 0.4445(9) 0.4944(10) 0.5112(11) 0.172(11) Uiso 0.3 1 d . U P A 5
O80X O 0.2544(12) 0.1915(13) 0.0310(15) 0.226(14) Uiso 0.3 1 d . U P B 5
O81X O 0.3183(11) 0.2301(12) 0.4425(13) 0.182(12) Uiso 0.25 1 d . U P C 5
O83X O 0.0800(11) 0.0237(12) 0.0457(13) 0.115(12) Uiso 0.15 1 d . U P D 5
O82X O 0.4892(17) 0.7317(17) 0.7254(18) 0.26(2) Uiso 0.25 1 d . U P E -5
O84X O 0.2628(7) 0.2571(7) 0.5105(8) 0.117(7) Uiso 0.3 1 d . U P F -2
O84W O 0.4482(14) 0.7394(15) 0.7158(17) 0.236(19) Uiso 0.25 1 d . U P G -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3435 0.8063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1938 0.2386 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Fe1 N1B 95.19(17) . . ?
N1A Fe1 N1C 93.87(17) . . ?
N1B Fe1 N1C 94.77(16) . . ?
N1A Fe1 N2A 81.26(17) . . ?
N1B Fe1 N2A 89.29(17) . . ?
N1C Fe1 N2A 173.9(2) . . ?
N1A Fe1 N2B 174.87(19) . . ?
N1B Fe1 N2B 80.48(18) . . ?
N1C Fe1 N2B 89.24(18) . . ?
N2A Fe1 N2B 95.88(18) . . ?
N1A Fe1 N2C 86.85(18) . . ?
N1B Fe1 N2C 175.18(17) . . ?
N1C Fe1 N2C 80.72(16) . . ?
N2A Fe1 N2C 95.34(17) . . ?
N2B Fe1 N2C 97.68(18) . . ?
N4A Fe2 N1F 95.14(16) . . ?
N4A Fe2 N4D 94.75(17) . . ?
N1F Fe2 N4D 93.35(16) . . ?
N4A Fe2 N2F 175.50(16) . . ?
N1F Fe2 N2F 80.75(16) . . ?
N4D Fe2 N2F 87.34(17) . . ?
N4A Fe2 N3A 81.00(17) . . ?
N1F Fe2 N3A 89.02(17) . . ?
N4D Fe2 N3A 175.31(18) . . ?
N2F Fe2 N3A 97.05(17) . . ?
N4A Fe2 N3D 90.40(17) . . ?
N1F Fe2 N3D 172.20(18) . . ?
N4D Fe2 N3D 80.70(16) . . ?
N2F Fe2 N3D 93.87(17) . . ?
N3A Fe2 N3D 97.28(17) . . ?
N4E Fe3 N4C 93.93(16) . . ?
N4E Fe3 N4F 92.84(18) . . ?
N4C Fe3 N4F 94.81(18) . . ?
N4E Fe3 N3C 89.40(17) . . ?
N4C Fe3 N3C 80.75(16) . . ?
N4F Fe3 N3C 175.16(16) . . ?
N4E Fe3 N3F 173.70(18) . . ?
N4C Fe3 N3F 88.28(16) . . ?
N4F Fe3 N3F 81.08(16) . . ?
N3C Fe3 N3F 96.78(15) . . ?
N4E Fe3 N3E 80.84(16) . . ?
N4C Fe3 N3E 174.38(16) . . ?
N4F Fe3 N3E 87.54(17) . . ?
N3C Fe3 N3E 97.05(16) . . ?
N3F Fe3 N3E 97.13(15) . . ?
N1E Fe4 N1D 94.01(16) . . ?
N1E Fe4 N2D 89.40(16) . . ?
N1D Fe4 N2D 81.27(16) . . ?
N1E Fe4 N4B 94.89(15) . . ?
N1D Fe4 N4B 94.78(16) . . ?
N2D Fe4 N4B 174.37(17) . . ?
N1E Fe4 N3B 174.48(17) . . ?
N1D Fe4 N3B 90.29(16) . . ?
N2D Fe4 N3B 94.68(16) . . ?
N4B Fe4 N3B 81.28(16) . . ?
N1E Fe4 N2E 80.81(16) . . ?
N1D Fe4 N2E 174.60(17) . . ?
N2D Fe4 N2E 97.09(17) . . ?
N4B Fe4 N2E 87.20(16) . . ?
N3B Fe4 N2E 94.98(16) . . ?
O1A S1A O2A 114.2(10) . . ?
O1A S1A O3A 103.9(10) . . ?
O2A S1A O3A 113.9(13) . . ?
O1A S1A C1A 116.6(10) . . ?
O2A S1A C1A 105.1(9) . . ?
O3A S1A C1A 102.7(11) . . ?
O5A S2A O6A 111.6(6) . . ?
O5A S2A O4A 111.5(4) . . ?
O6A S2A O4A 114.3(5) . . ?
O5A S2A C4A 107.2(4) . . ?
O6A S2A C4A 107.8(4) . . ?
O4A S2A C4A 103.8(4) . . ?
O5A S2A K2A 55.5(3) . 2_656 ?
O6A S2A K2A 135.3(4) . 2_656 ?
O4A S2A K2A 56.1(3) . 2_656 ?
C4A S2A K2A 116.9(3) . 2_656 ?
O5A S2A K2 63.0(3) . 2_656 ?
O6A S2A K2 146.4(3) . 2_656 ?
O4A S2A K2 50.5(3) . 2_656 ?
C4A S2A K2 105.3(3) . 2_656 ?
O11A S3A O10A 114.7(5) . . ?
O11A S3A O9A 110.3(5) . . ?
O10A S3A O9A 112.1(5) . . ?
O11A S3A C15A 108.9(3) . . ?
O10A S3A C15A 104.3(4) . . ?
O9A S3A C15A 105.9(5) . . ?
O12A S4A O13A 113.9(3) . . ?
O12A S4A O14A 110.0(4) . . ?
O13A S4A O14A 111.1(4) . . ?
O12A S4A C20A 109.5(3) . . ?
O13A S4A C20A 106.3(3) . . ?
O14A S4A C20A 105.7(3) . . ?
S2A O4A K2A 97.4(4) . 2_656 ?
S2A O4A K2 105.7(4) . 2_656 ?
S2A O5A K2A 99.1(4) . 2_656 ?
S2A O5A K2 93.2(4) . 2_656 ?
C8A O7A C3A 118.0(5) . . ?
C29A O8A C6A 116.6(5) . . ?
S3A O11A K5 126.1(4) . . ?
S3J O11A K5 93.7(9) . . ?
S4A O12A K5 126.5(3) . . ?
C7A N1A C11A 117.5(4) . . ?
C7A N1A Fe1 128.2(3) . . ?
C11A N1A Fe1 113.8(3) . . ?
C12A N2A C13A 117.6(4) . . ?
C12A N2A Fe1 114.7(3) . . ?
C13A N2A Fe1 127.7(4) . . ?
C25A N3A C22A 117.3(4) . . ?
C25A N3A Fe2 114.8(3) . . ?
C22A N3A Fe2 127.9(4) . . ?
C30A N4A C26A 117.6(4) . . ?
C30A N4A Fe2 128.4(4) . . ?
C26A N4A Fe2 113.7(3) . . ?
C2A C1A S1J 103.7(7) . . ?
C2A C1A S1A 117.2(10) . . ?
C2A C1A H1AA 108.0 . . ?
S1A C1A H1AA 108.0 . . ?
C2A C1A H1BB 108.0 . . ?
S1A C1A H1BB 108.0 . . ?
H1AA C1A H1BB 107.2 . . ?
C2A C1A H1CC 111.0 . . ?
S1J C1A H1CC 111.0 . . ?
C2A C1A H1DD 111.0 . . ?
S1J C1A H1DD 111.0 . . ?
H1CC C1A H1DD 109.0 . . ?
C1A C2A C3A 115.1(8) . . ?
C1A C2A H2A1 108.5 . . ?
C3A C2A H2A1 108.5 . . ?
C1A C2A H2A2 108.5 . . ?
C3A C2A H2A2 108.5 . . ?
H2A1 C2A H2A2 107.5 . . ?
O7A C3A C2A 104.5(6) . . ?
O7A C3A H3A1 110.8 . . ?
C2A C3A H3A1 110.8 . . ?
O7A C3A H3A2 110.8 . . ?
C2A C3A H3A2 110.8 . . ?
H3A1 C3A H3A2 108.9 . . ?
C5A C4A S2A 114.2(5) . . ?
C5A C4A H4A1 108.7 . . ?
S2A C4A H4A1 108.7 . . ?
C5A C4A H4A2 108.7 . . ?
S2A C4A H4A2 108.7 . . ?
H4A1 C4A H4A2 107.6 . . ?
C4A C5A C6A 108.7(6) . . ?
C4A C5A H5A1 110.0 . . ?
C6A C5A H5A1 110.0 . . ?
C4A C5A H5A2 110.0 . . ?
C6A C5A H5A2 110.0 . . ?
H5A1 C5A H5A2 108.3 . . ?
O8A C6A C5A 107.3(5) . . ?
O8A C6A H6A1 110.3 . . ?
C5A C6A H6A1 110.3 . . ?
O8A C6A H6A2 110.3 . . ?
C5A C6A H6A2 110.3 . . ?
H6A1 C6A H6A2 108.5 . . ?
N1A C7A C8A 121.9(5) . . ?
N1A C7A H7A 119.0 . . ?
C8A C7A H7A 119.0 . . ?
O7A C8A C9A 125.9(5) . . ?
O7A C8A C7A 114.4(5) . . ?
C9A C8A C7A 119.7(5) . . ?
C10A C9A C8A 117.8(5) . . ?
C10A C9A H9A 121.1 . . ?
C8A C9A H9A 121.1 . . ?
C11A C10A C9A 121.0(5) . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A H10A 119.5 . . ?
N1A C11A C10A 121.9(5) . . ?
N1A C11A C12A 112.7(5) . . ?
C10A C11A C12A 125.3(5) . . ?
N2A C12A C11A 117.3(5) . . ?
N2A C12A H12A 121.4 . . ?
C11A C12A H12A 121.4 . . ?
C14A C13A C18A 119.1(5) . . ?
C14A C13A N2A 119.5(4) . . ?
C18A C13A N2A 121.3(5) . . ?
C13A C14A C15A 121.6(5) . . ?
C13A C14A H14A 119.2 . . ?
C15A C14A H14A 119.2 . . ?
C14A C15A C16A 120.3(5) . . ?
C14A C15A S3A 119.9(4) . . ?
C16A C15A S3A 119.1(4) . . ?
C14A C15A S3J 106.1(6) . . ?
C16A C15A S3J 131.6(6) . . ?
C17A C16A C15A 117.2(5) . . ?
C17A C16A C19A 120.5(5) . . ?
C15A C16A C19A 122.3(5) . . ?
C16A C17A C18A 122.6(5) . . ?
C16A C17A H17A 118.7 . . ?
C18A C17A H17A 118.7 . . ?
C13A C18A C17A 119.0(6) . . ?
C13A C18A H18A 120.5 . . ?
C17A C18A H18A 120.5 . . ?
C24A C19A C20A 118.2(5) . . ?
C24A C19A C16A 119.8(5) . . ?
C20A C19A C16A 122.0(5) . . ?
C21A C20A C19A 120.1(5) . . ?
C21A C20A S4A 117.2(4) . . ?
C19A C20A S4A 122.5(4) . . ?
C22A C21A C20A 120.7(5) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C21A C22A C23A 119.6(5) . . ?
C21A C22A N3A 119.5(4) . . ?
C23A C22A N3A 120.9(5) . . ?
C24A C23A C22A 119.2(5) . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A H23A 120.4 . . ?
C23A C24A C19A 121.9(5) . . ?
C23A C24A H24A 119.0 . . ?
C19A C24A H24A 119.0 . . ?
N3A C25A C26A 116.2(5) . . ?
N3A C25A H25A 121.9 . . ?
C26A C25A H25A 121.9 . . ?
N4A C26A C27A 122.3(5) . . ?
N4A C26A C25A 114.1(4) . . ?
C27A C26A C25A 123.3(5) . . ?
C28A C27A C26A 119.3(5) . . ?
C28A C27A H27A 120.4 . . ?
C26A C27A H27A 120.4 . . ?
C29A C28A C27A 118.5(5) . . ?
C29A C28A H28A 120.7 . . ?
C27A C28A H28A 120.7 . . ?
O8A C29A C28A 125.6(5) . . ?
O8A C29A C30A 115.1(5) . . ?
C28A C29A C30A 119.3(5) . . ?
N4A C30A C29A 123.0(5) . . ?
N4A C30A H30A 118.5 . . ?
C29A C30A H30A 118.5 . . ?
O1B S1B O2B 113.4(4) . . ?
O1B S1B O3B 112.2(5) . . ?
O2B S1B O3B 111.9(5) . . ?
O1B S1B C1B 105.9(5) . . ?
O2B S1B C1B 106.2(4) . . ?
O3B S1B C1B 106.7(4) . . ?
O1B S1B K3 85.6(3) . 4_545 ?
O2B S1B K3 32.4(3) . 4_545 ?
O3B S1B K3 141.8(3) . 4_545 ?
C1B S1B K3 99.7(3) . 4_545 ?
O5B S2B O4B 116.0(6) . . ?
O5B S2B O6B 108.8(8) . . ?
O4B S2B O6B 107.7(8) . . ?
O5B S2B C4B 114.2(7) . . ?
O4B S2B C4B 109.8(5) . . ?
O6B S2B C4B 98.8(6) . . ?
O5B S2B K6 59.0(5) . 7_566 ?
O4B S2B K6 57.3(4) . 7_566 ?
O6B S2B K6 120.8(5) . 7_566 ?
C4B S2B K6 140.2(5) . 7_566 ?
O9B S3B O11B 112.7(3) . . ?
O9B S3B O10B 111.3(3) . . ?
O11B S3B O10B 112.7(3) . . ?
O9B S3B C15B 110.0(3) . . ?
O11B S3B C15B 105.2(3) . . ?
O10B S3B C15B 104.3(3) . . ?
O12B S4B O13B 115.0(4) . . ?
O12B S4B O14B 109.6(5) . . ?
O13B S4B O14B 111.8(5) . . ?
O12B S4B C20B 109.8(3) . . ?
O13B S4B C20B 105.6(3) . . ?
O14B S4B C20B 104.5(4) . . ?
O12B S4B K4 39.5(3) . 6_565 ?
O13B S4B K4 83.4(3) . 6_565 ?
O14B S4B K4 147.4(4) . 6_565 ?
C20B S4B K4 98.3(2) . 6_565 ?
S1B O2B K3 130.8(4) . 4_545 ?
S2B O4B K6 96.9(5) . 7_566 ?
S2B O5B K6 96.9(6) . 7_566 ?
C8B O7B C3B 117.9(4) . . ?
C29B O8B C6B 116.0(5) . . ?
S3B O9B K4 128.5(3) . 6_565 ?
S4B O12B K4 121.6(3) . 6_565 ?
C7B N1B C11B 117.3(4) . . ?
C7B N1B Fe1 127.6(4) . . ?
C11B N1B Fe1 114.7(3) . . ?
C12B N2B C13B 116.9(5) . . ?
C12B N2B Fe1 116.1(3) . . ?
C13B N2B Fe1 127.0(4) . . ?
C25B N3B C22B 115.8(4) . . ?
C25B N3B Fe4 114.9(3) . . ?
C22B N3B Fe4 129.3(4) . . ?
C30B N4B C26B 117.3(4) . . ?
C30B N4B Fe4 128.9(3) . . ?
C26B N4B Fe4 113.6(3) . . ?
C2B C1B S1B 117.8(7) . . ?
C2B C1B H1B1 107.8 . . ?
S1B C1B H1B1 107.8 . . ?
C2B C1B H1B2 107.8 . . ?
S1B C1B H1B2 107.8 . . ?
H1B1 C1B H1B2 107.2 . . ?
C1H C2B C3B 116.0(17) . . ?
C1B C2B C3B 112.1(7) . . ?
C1B C2B H2XX 109.2 . . ?
C3B C2B H2XX 109.2 . . ?
C1B C2B H2YY 109.2 . . ?
C3B C2B H2YY 109.2 . . ?
H2XX C2B H2YY 107.9 . . ?
C1H C2B H2ZZ 108.3 . . ?
C3B C2B H2ZZ 108.3 . . ?
C1H C2B H2WW 108.3 . . ?
C3B C2B H2WW 108.3 . . ?
H2ZZ C2B H2WW 107.4 . . ?
O7B C3B C2B 106.7(5) . . ?
O7B C3B H3B1 110.4 . . ?
C2B C3B H3B1 110.4 . . ?
O7B C3B H3B2 110.4 . . ?
C2B C3B H3B2 110.4 . . ?
H3B1 C3B H3B2 108.6 . . ?
C5B C4B S2H 122.9(8) . . ?
C5B C4B S2B 119.6(7) . . ?
C5B C4B H4XX 107.4 . . ?
S2B C4B H4XX 107.4 . . ?
C5B C4B H4YY 107.4 . . ?
S2B C4B H4YY 107.4 . . ?
H4XX C4B H4YY 107.0 . . ?
C5B C4B H4ZZ 106.6 . . ?
S2H C4B H4ZZ 106.6 . . ?
C5B C4B H4WW 106.6 . . ?
S2H C4B H4WW 106.6 . . ?
H4ZZ C4B H4WW 106.6 . . ?
C4B C5B C6B 109.7(8) . . ?
C4B C5B H5B1 109.7 . . ?
C6B C5B H5B1 109.7 . . ?
C4B C5B H5B2 109.7 . . ?
C6B C5B H5B2 109.7 . . ?
H5B1 C5B H5B2 108.2 . . ?
O8B C6B C5B 107.2(6) . . ?
O8B C6B H6B1 110.3 . . ?
C5B C6B H6B1 110.3 . . ?
O8B C6B H6B2 110.3 . . ?
C5B C6B H6B2 110.3 . . ?
H6B1 C6B H6B2 108.5 . . ?
N1B C7B C8B 122.4(5) . . ?
N1B C7B H7B 118.8 . . ?
C8B C7B H7B 118.8 . . ?
O7B C8B C7B 114.6(5) . . ?
O7B C8B C9B 125.0(5) . . ?
C7B C8B C9B 120.4(4) . . ?
C10B C9B C8B 116.5(5) . . ?
C10B C9B H9B 121.7 . . ?
C8B C9B H9B 121.7 . . ?
C9B C10B C11B 120.9(5) . . ?
C9B C10B H10B 119.5 . . ?
C11B C10B H10B 119.5 . . ?
N1B C11B C10B 122.5(4) . . ?
N1B C11B C12B 113.4(5) . . ?
C10B C11B C12B 123.9(5) . . ?
N2B C12B C11B 115.3(5) . . ?
N2B C12B H12B 122.4 . . ?
C11B C12B H12B 122.4 . . ?
C14B C13B C18B 119.8(5) . . ?
C14B C13B N2B 118.8(4) . . ?
C18B C13B N2B 121.3(5) . . ?
C15B C14B C13B 120.0(5) . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C16B C15B C14B 121.6(5) . . ?
C16B C15B S3B 122.4(4) . . ?
C14B C15B S3B 115.8(4) . . ?
C15B C16B C17B 117.6(5) . . ?
C15B C16B C19B 122.6(6) . . ?
C17B C16B C19B 119.7(5) . . ?
C18B C17B C16B 121.7(6) . . ?
C18B C17B H17B 119.2 . . ?
C16B C17B H17B 119.2 . . ?
C13B C18B C17B 119.2(6) . . ?
C13B C18B H18B 120.4 . . ?
C17B C18B H18B 120.4 . . ?
C20B C19B C24B 117.8(4) . . ?
C20B C19B C16B 122.7(5) . . ?
C24B C19B C16B 119.5(5) . . ?
C19B C20B C21B 120.9(5) . . ?
C19B C20B S4B 121.5(4) . . ?
C21B C20B S4B 117.3(4) . . ?
C22B C21B C20B 121.1(5) . . ?
C22B C21B H21B 119.4 . . ?
C20B C21B H21B 119.4 . . ?
C21B C22B C23B 118.8(4) . . ?
C21B C22B N3B 119.6(4) . . ?
C23B C22B N3B 121.6(5) . . ?
C22B C23B C24B 119.9(5) . . ?
C22B C23B H23B 120.1 . . ?
C24B C23B H23B 120.1 . . ?
C23B C24B C19B 121.2(5) . . ?
C23B C24B H24B 119.4 . . ?
C19B C24B H24B 119.4 . . ?
N3B C25B C26B 116.4(4) . . ?
N3B C25B H25B 121.8 . . ?
C26B C25B H25B 121.8 . . ?
N4B C26B C27B 122.7(4) . . ?
N4B C26B C25B 113.7(4) . . ?
C27B C26B C25B 123.4(5) . . ?
C26B C27B C28B 119.9(5) . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B H27B 120.1 . . ?
C27B C28B C29B 118.0(5) . . ?
C27B C28B H28B 121.0 . . ?
C29B C28B H28B 121.0 . . ?
O8B C29B C30B 115.1(5) . . ?
O8B C29B C28B 125.2(5) . . ?
C30B C29B C28B 119.7(4) . . ?
N4B C30B C29B 122.3(5) . . ?
N4B C30B H30B 118.8 . . ?
C29B C30B H30B 118.8 . . ?
O3C S1C O1C 111.4(5) . . ?
O3C S1C O2C 111.7(5) . . ?
O1C S1C O2C 112.3(5) . . ?
O3C S1C C1C 109.2(4) . . ?
O1C S1C C1C 106.4(4) . . ?
O2C S1C C1C 105.5(4) . . ?
O5C S2C O6C 112.3(6) . . ?
O5C S2C O4C 113.2(5) . . ?
O6C S2C O4C 110.1(5) . . ?
O5C S2C C4C 106.2(5) . . ?
O6C S2C C4C 107.2(5) . . ?
O4C S2C C4C 107.4(5) . . ?
O10C S3C O11C 112.2(4) . . ?
O10C S3C O9C 114.5(4) . . ?
O11C S3C O9C 110.9(4) . . ?
O10C S3C C15C 105.7(3) . . ?
O11C S3C C15C 106.9(4) . . ?
O9C S3C C15C 106.1(3) . . ?
O12C S4C O13C 113.1(4) . . ?
O12C S4C O14C 111.7(4) . . ?
O13C S4C O14C 112.1(4) . . ?
O12C S4C C20C 106.1(3) . . ?
O13C S4C C20C 105.1(3) . . ?
O14C S4C C20C 108.3(3) . . ?
S1C O3C K2 133.1(5) . 6_565 ?
C8C O7C C3C 117.8(4) . . ?
C6K O8C C29C 144.4(12) . . ?
C29C O8C C6C 121.3(5) . . ?
C29C O8C K3 119.3(4) . 6_566 ?
C6C O8C K3 115.7(5) . 6_566 ?
S3C O9C K9 128.0(3) . . ?
S3C O11C K13 153.8(5) . . ?
S4C O14C K9 128.2(4) . . ?
C7C N1C C11C 117.8(4) . . ?
C7C N1C Fe1 127.4(3) . . ?
C11C N1C Fe1 114.5(3) . . ?
C12C N2C C13C 116.5(4) . . ?
C12C N2C Fe1 114.9(3) . . ?
C13C N2C Fe1 128.4(3) . . ?
C25C N3C C22C 115.9(4) . . ?
C25C N3C Fe3 114.4(3) . . ?
C22C N3C Fe3 129.7(3) . . ?
C30C N4C C26C 117.6(4) . . ?
C30C N4C Fe3 128.1(4) . . ?
C26C N4C Fe3 114.3(3) . . ?
C2C C1C S1C 114.4(5) . . ?
C2C C1C S1K 109.0(7) . . ?
C2C C1C H1EE 108.7 . . ?
S1C C1C H1EE 108.7 . . ?
C2C C1C H1FF 108.7 . . ?
S1C C1C H1FF 108.7 . . ?
H1EE C1C H1FF 107.6 . . ?
C2C C1C H1GG 109.9 . . ?
S1K C1C H1GG 109.9 . . ?
C2C C1C H1HH 109.9 . . ?
S1K C1C H1HH 109.9 . . ?
H1GG C1C H1HH 108.3 . . ?
C1C C2C C3C 111.7(6) . . ?
C1C C2C H2C1 109.3 . . ?
C3C C2C H2C1 109.3 . . ?
C1C C2C H2C2 109.3 . . ?
C3C C2C H2C2 109.3 . . ?
H2C1 C2C H2C2 107.9 . . ?
O7C C3C C2C 108.1(6) . . ?
O7C C3C H3C1 110.1 . . ?
C2C C3C H3C1 110.1 . . ?
O7C C3C H3C2 110.1 . . ?
C2C C3C H3C2 110.1 . . ?
H3C1 C3C H3C2 108.4 . . ?
C5C C4C S2C 115.7(6) . . ?
C5C C4C H4C1 108.3 . . ?
S2C C4C H4C1 108.3 . . ?
C5C C4C H4C2 108.3 . . ?
S2C C4C H4C2 108.3 . . ?
H4C1 C4C H4C2 107.4 . . ?
C4C C5C C6C 113.3(8) . . ?
C4C C5C H5C1 108.9 . . ?
C6C C5C H5C1 108.9 . . ?
C4C C5C H5C2 108.9 . . ?
C6C C5C H5C2 108.9 . . ?
H5C1 C5C H5C2 107.7 . . ?
O8C C6C C5C 108.2(7) . . ?
O8C C6C H6C1 110.1 . . ?
C5C C6C H6C1 110.1 . . ?
O8C C6C H6C2 110.1 . . ?
C5C C6C H6C2 110.1 . . ?
H6C1 C6C H6C2 108.4 . . ?
N1C C7C C8C 122.2(5) . . ?
N1C C7C H7C 118.9 . . ?
C8C C7C H7C 118.9 . . ?
O7C C8C C7C 115.3(5) . . ?
O7C C8C C9C 124.4(5) . . ?
C7C C8C C9C 120.2(5) . . ?
C8C C9C C10C 117.4(5) . . ?
C8C C9C H9C 121.3 . . ?
C10C C9C H9C 121.3 . . ?
C11C C10C C9C 119.9(5) . . ?
C11C C10C H10C 120.1 . . ?
C9C C10C H10C 120.1 . . ?
N1C C11C C10C 122.5(4) . . ?
N1C C11C C12C 112.8(4) . . ?
C10C C11C C12C 124.4(5) . . ?
N2C C12C C11C 116.6(5) . . ?
N2C C12C H12C 121.7 . . ?
C11C C12C H12C 121.7 . . ?
C18C C13C C14C 119.5(5) . . ?
C18C C13C N2C 120.6(5) . . ?
C14C C13C N2C 119.5(4) . . ?
C13C C14C C15C 120.8(5) . . ?
C13C C14C H14C 119.6 . . ?
C15C C14C H14C 119.6 . . ?
C16C C15C C14C 120.2(5) . . ?
C16C C15C S3C 121.6(4) . . ?
C14C C15C S3C 117.8(4) . . ?
C17C C16C C15C 116.9(5) . . ?
C17C C16C C19C 120.8(5) . . ?
C15C C16C C19C 122.2(5) . . ?
C16C C17C C18C 122.6(5) . . ?
C16C C17C H17C 118.7 . . ?
C18C C17C H17C 118.7 . . ?
C13C C18C C17C 119.4(5) . . ?
C13C C18C H18C 120.3 . . ?
C17C C18C H18C 120.3 . . ?
C24C C19C C20C 117.9(4) . . ?
C24C C19C C16C 119.4(5) . . ?
C20C C19C C16C 122.7(4) . . ?
C21C C20C C19C 120.9(4) . . ?
C21C C20C S4C 117.5(4) . . ?
C19C C20C S4C 121.5(4) . . ?
C22C C21C C20C 120.0(4) . . ?
C22C C21C H21C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C21C C22C C23C 120.3(4) . . ?
C21C C22C N3C 119.6(4) . . ?
C23C C22C N3C 120.1(4) . . ?
C22C C23C C24C 119.2(5) . . ?
C22C C23C H23C 120.4 . . ?
C24C C23C H23C 120.4 . . ?
C19C C24C C23C 121.7(5) . . ?
C19C C24C H24C 119.1 . . ?
C23C C24C H24C 119.1 . . ?
N3C C25C C26C 116.7(5) . . ?
N3C C25C H25C 121.6 . . ?
C26C C25C H25C 121.6 . . ?
N4C C26C C27C 123.5(5) . . ?
N4C C26C C25C 113.6(4) . . ?
C27C C26C C25C 122.9(5) . . ?
C26C C27C C28C 119.3(6) . . ?
C26C C27C H27C 120.4 . . ?
C28C C27C H27C 120.4 . . ?
C29C C28C C27C 117.7(5) . . ?
C29C C28C H28C 121.1 . . ?
C27C C28C H28C 121.1 . . ?
O8C C29C C28C 118.0(5) . . ?
O8C C29C C30C 121.7(6) . . ?
C28C C29C C30C 120.3(5) . . ?
N4C C30C C29C 121.5(5) . . ?
N4C C30C H30C 119.2 . . ?
C29C C30C H30C 119.2 . . ?
O2D S1D O1D 117.2(9) . . ?
O2D S1D O3D 109.2(9) . . ?
O1D S1D O3D 110.7(10) . . ?
O2D S1D C1D 105.3(8) . . ?
O1D S1D C1D 107.7(7) . . ?
O3D S1D C1D 106.1(8) . . ?
O5D S2D O6D 114.8(10) . . ?
O5D S2D O4D 108.6(11) . . ?
O6D S2D O4D 115.0(12) . . ?
O5D S2D C4D 106.3(8) . . ?
O6D S2D C4D 104.4(9) . . ?
O4D S2D C4D 107.0(8) . . ?
O5D S2D K6 94.0(9) . . ?
O6D S2D K6 102.2(9) . . ?
O4D S2D K6 28.3(8) . . ?
C4D S2D K6 135.3(7) . . ?
O10D S3D O9D 113.8(5) . . ?
O10D S3D O11D 111.9(4) . . ?
O9D S3D O11D 112.2(5) . . ?
O10D S3D C15D 103.9(3) . . ?
O9D S3D C15D 106.3(4) . . ?
O11D S3D C15D 108.1(4) . . ?
O10D S3D K2 123.9(3) . . ?
O9D S3D K2 59.7(4) . . ?
O11D S3D K2 53.7(3) . . ?
C15D S3D K2 132.1(2) . . ?
O10D S3D K10 87.6(4) . . ?
O9D S3D K10 34.1(4) . . ?
O11D S3D K10 145.6(3) . . ?
C15D S3D K10 93.3(2) . . ?
K2 S3D K10 92.00(14) . . ?
O13D S4D O12D 117.1(5) . . ?
O13D S4D O14D 98.5(6) . . ?
O12D S4D O14D 117.1(6) . . ?
O13D S4D C20D 113.2(4) . . ?
O12D S4D C20D 106.3(3) . . ?
O14D S4D C20D 104.1(4) . . ?
O13D S4D K12 61.1(4) . 4 ?
O12D S4D K12 112.7(3) . 4 ?
O14D S4D K12 44.0(5) . 4 ?
C20D S4D K12 138.1(3) . 4 ?
S1D O1D K8 147.9(10) . 6_565 ?
S1D O2D K13 134.5(9) . 6_565 ?
S2D O4D K6 135.8(12) . . ?
C8D O7D C3D 116.1(5) . . ?
C29D O8D C6D 117.2(4) . . ?
S3D O9D K10 128.6(5) . . ?
S3D O9D K2 96.4(4) . . ?
K10 O9D K2 131.0(3) . . ?
S3D O11D K2 102.9(3) . . ?
S4D O13D K10 118.0(5) . . ?
S4D O13D K12 97.3(5) . 4 ?
K10 O13D K12 135.6(3) . 4 ?
S4D O14D K12 115.5(6) . 4 ?
C7D N1D C11D 117.3(4) . . ?
C7D N1D Fe4 129.0(3) . . ?
C11D N1D Fe4 113.4(3) . . ?
C12D N2D C13D 116.7(4) . . ?
C12D N2D Fe4 114.6(3) . . ?
C13D N2D Fe4 128.7(3) . . ?
C25D N3D C22D 116.9(4) . . ?
C25D N3D Fe2 114.7(3) . . ?
C22D N3D Fe2 128.5(3) . . ?
C30D N4D C26D 118.1(4) . . ?
C30D N4D Fe2 127.4(3) . . ?
C26D N4D Fe2 114.0(3) . . ?
C2D C1D S1I 115.2(8) . . ?
C2D C1D S1D 117.0(7) . . ?
C2D C1D H1XX 108.0 . . ?
S1D C1D H1XX 108.0 . . ?
C2D C1D H1YY 108.0 . . ?
S1D C1D H1YY 108.0 . . ?
H1XX C1D H1YY 107.3 . . ?
C2D C1D H1ZZ 108.5 . . ?
S1I C1D H1ZZ 108.5 . . ?
C2D C1D H1WW 108.5 . . ?
S1I C1D H1WW 108.5 . . ?
H1ZZ C1D H1WW 107.5 . . ?
C1D C2D C3D 112.1(7) . . ?
C1D C2D H2D1 109.2 . . ?
C3D C2D H2D1 109.2 . . ?
C1D C2D H2D2 109.2 . . ?
C3D C2D H2D2 109.2 . . ?
H2D1 C2D H2D2 107.9 . . ?
O7D C3D C2D 104.0(6) . . ?
O7D C3D H3D1 111.0 . . ?
C2D C3D H3D1 111.0 . . ?
O7D C3D H3D2 111.0 . . ?
C2D C3D H3D2 111.0 . . ?
H3D1 C3D H3D2 109.0 . . ?
C5D C4D S2D 114.9(6) . . ?
C5D C4D S2I 117.5(8) . . ?
C5D C4D H4AA 108.5 . . ?
S2D C4D H4AA 108.5 . . ?
C5D C4D H4BB 108.5 . . ?
S2D C4D H4BB 108.5 . . ?
H4AA C4D H4BB 107.5 . . ?
C5D C4D H4CC 107.9 . . ?
S2I C4D H4CC 107.9 . . ?
C5D C4D H4DD 107.9 . . ?
S2I C4D H4DD 107.9 . . ?
H4CC C4D H4DD 107.2 . . ?
C6D C5D C4D 113.2(7) . . ?
C6D C5D H5D1 108.9 . . ?
C4D C5D H5D1 108.9 . . ?
C6D C5D H5D2 108.9 . . ?
C4D C5D H5D2 108.9 . . ?
H5D1 C5D H5D2 107.8 . . ?
O8D C6D C5D 104.7(5) . . ?
O8D C6D H6D1 110.8 . . ?
C5D C6D H6D1 110.8 . . ?
O8D C6D H6D2 110.8 . . ?
C5D C6D H6D2 110.8 . . ?
H6D1 C6D H6D2 108.9 . . ?
N1D C7D C8D 123.1(5) . . ?
N1D C7D H7D 118.4 . . ?
C8D C7D H7D 118.4 . . ?
O7D C8D C7D 115.0(5) . . ?
O7D C8D C9D 125.1(5) . . ?
C7D C8D C9D 119.9(5) . . ?
C8D C9D C10D 117.7(5) . . ?
C8D C9D H9D 121.2 . . ?
C10D C9D H9D 121.2 . . ?
C11D C10D C9D 120.2(5) . . ?
C11D C10D H10D 119.9 . . ?
C9D C10D H10D 119.9 . . ?
N1D C11D C10D 121.9(5) . . ?
N1D C11D C12D 113.1(4) . . ?
C10D C11D C12D 124.9(5) . . ?
N2D C12D C11D 117.5(4) . . ?
N2D C12D H12D 121.2 . . ?
C11D C12D H12D 121.2 . . ?
C14D C13D C18D 120.5(4) . . ?
C14D C13D N2D 119.6(4) . . ?
C18D C13D N2D 119.9(4) . . ?
C13D C14D C15D 120.1(4) . . ?
C13D C14D H14D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C16D C15D C14D 120.6(4) . . ?
C16D C15D S3I 129.5(5) . . ?
C14D C15D S3I 106.5(5) . . ?
C16D C15D S3D 121.8(4) . . ?
C14D C15D S3D 117.2(4) . . ?
C17D C16D C15D 118.1(4) . . ?
C17D C16D C19D 117.9(5) . . ?
C15D C16D C19D 124.0(5) . . ?
C16D C17D C18D 122.3(5) . . ?
C16D C17D H17D 118.9 . . ?
C18D C17D H17D 118.9 . . ?
C13D C18D C17D 118.3(5) . . ?
C13D C18D H18D 120.8 . . ?
C17D C18D H18D 120.8 . . ?
C20D C19D C24D 117.1(5) . . ?
C20D C19D C16D 122.8(5) . . ?
C24D C19D C16D 120.2(5) . . ?
C21D C20D C19D 120.8(5) . . ?
C21D C20D S4D 116.8(4) . . ?
C19D C20D S4D 122.3(4) . . ?
C22D C21D C20D 121.5(5) . . ?
C22D C21D H21D 119.3 . . ?
C20D C21D H21D 119.3 . . ?
C21D C22D C23D 118.9(5) . . ?
C21D C22D N3D 119.0(4) . . ?
C23D C22D N3D 122.1(5) . . ?
C24D C23D C22D 119.8(5) . . ?
C24D C23D H23D 120.1 . . ?
C22D C23D H23D 120.1 . . ?
C23D C24D C19D 121.8(5) . . ?
C23D C24D K2' 82.9(5) . . ?
C19D C24D K2' 107.5(5) . . ?
C23D C24D H24D 119.1 . . ?
C19D C24D H24D 119.1 . . ?
K2' C24D H24D 79.6 . . ?
N3D C25D C26D 117.0(4) . . ?
N3D C25D H25D 121.5 . . ?
C26D C25D H25D 121.5 . . ?
N4D C26D C27D 122.0(4) . . ?
N4D C26D C25D 113.1(4) . . ?
C27D C26D C25D 124.9(4) . . ?
C26D C27D C28D 120.3(5) . . ?
C26D C27D H27D 119.8 . . ?
C28D C27D H27D 119.8 . . ?
C29D C28D C27D 118.2(5) . . ?
C29D C28D H28D 120.9 . . ?
C27D C28D H28D 120.9 . . ?
O8D C29D C28D 126.3(5) . . ?
O8D C29D C30D 113.7(4) . . ?
C28D C29D C30D 119.9(4) . . ?
N4D C30D C29D 121.4(4) . . ?
N4D C30D H30D 119.3 . . ?
C29D C30D H30D 119.3 . . ?
O2E S1E O3E 112.1(10) . . ?
O2E S1E O1E 108.8(12) . . ?
O3E S1E O1E 110.0(12) . . ?
O2E S1E C1E 111.7(10) . . ?
O3E S1E C1E 107.9(9) . . ?
O1E S1E C1E 106.1(10) . . ?
O5E S2E O6E 113.0(9) . . ?
O5E S2E O4E 110.6(9) . . ?
O6E S2E O4E 112.5(9) . . ?
O5E S2E C4E 107.8(8) . . ?
O6E S2E C4E 105.8(7) . . ?
O4E S2E C4E 106.8(7) . . ?
O10E S3E O11E 114.9(6) . . ?
O10E S3E O9E 108.4(6) . . ?
O11E S3E O9E 114.3(6) . . ?
O10E S3E C15E 112.6(5) . . ?
O11E S3E C15E 102.6(5) . . ?
O9E S3E C15E 103.6(5) . . ?
O12E S4E O13E 106.8(5) . . ?
O12E S4E O14E 115.1(5) . . ?
O13E S4E O14E 117.5(6) . . ?
O12E S4E C20E 108.6(3) . . ?
O13E S4E C20E 104.0(3) . . ?
O14E S4E C20E 104.0(3) . . ?
C8E O7E C3E 117.2(5) . . ?
C29E O8E C6E 113.1(6) . . ?
C29E O8E C6L 118.3(8) . . ?
S3E O11E K1 177.6(6) . . ?
C7E N1E C11E 117.6(4) . . ?
C7E N1E Fe4 128.2(3) . . ?
C11E N1E Fe4 114.0(3) . . ?
C12E N2E C13E 117.6(4) . . ?
C12E N2E Fe4 114.8(3) . . ?
C13E N2E Fe4 127.5(3) . . ?
C25E N3E C22E 115.6(4) . . ?
C25E N3E Fe3 113.9(3) . . ?
C22E N3E Fe3 130.3(3) . . ?
C30E N4E C26E 118.3(4) . . ?
C30E N4E Fe3 127.8(3) . . ?
C26E N4E Fe3 113.9(3) . . ?
C2E C1E S1E 117.2(12) . . ?
C2E C1E H1E1 108.0 . . ?
S1E C1E H1E1 108.0 . . ?
C2E C1E H1E2 108.0 . . ?
S1E C1E H1E2 108.0 . . ?
H1E1 C1E H1E2 107.2 . . ?
C1E C2E C3E 106.0(11) . . ?
C1E C2E H2E1 110.5 . . ?
C3E C2E H2E1 110.5 . . ?
C1E C2E H2E2 110.5 . . ?
C3E C2E H2E2 110.5 . . ?
H2E1 C2E H2E2 108.7 . . ?
C2L C3E O7E 114.0(10) . . ?
O7E C3E C2E 109.4(9) . . ?
O7E C3E H3XX 109.8 . . ?
C2E C3E H3XX 109.8 . . ?
O7E C3E H3YY 109.8 . . ?
C2E C3E H3YY 109.8 . . ?
H3XX C3E H3YY 108.2 . . ?
C2L C3E H3ZZ 108.7 . . ?
O7E C3E H3ZZ 108.7 . . ?
C2L C3E H3WW 108.7 . . ?
O7E C3E H3WW 108.7 . . ?
H3ZZ C3E H3WW 107.6 . . ?
C5E C4E S2E 113.0(8) . . ?
C5E C4E H4E1 109.0 . . ?
S2E C4E H4E1 109.0 . . ?
C5E C4E H4E2 109.0 . . ?
S2E C4E H4E2 109.0 . . ?
H4E1 C4E H4E2 107.8 . . ?
C4E C5E C6E 108.5(10) . . ?
C4E C5E H5E1 110.0 . . ?
C6E C5E H5E1 110.0 . . ?
C4E C5E H5E2 110.0 . . ?
C6E C5E H5E2 110.0 . . ?
H5E1 C5E H5E2 108.4 . . ?
O8E C6E C5E 103.7(9) . . ?
O8E C6E H6E1 111.0 . . ?
C5E C6E H6E1 111.0 . . ?
O8E C6E H6E2 111.0 . . ?
C5E C6E H6E2 111.0 . . ?
H6E1 C6E H6E2 109.0 . . ?
N1E C7E C8E 122.7(5) . . ?
N1E C7E H7E 118.7 . . ?
C8E C7E H7E 118.7 . . ?
O7E C8E C9E 125.6(5) . . ?
O7E C8E C7E 115.0(5) . . ?
C9E C8E C7E 119.4(5) . . ?
C10E C9E C8E 117.9(5) . . ?
C10E C9E H9E 121.1 . . ?
C8E C9E H9E 121.1 . . ?
C11E C10E C9E 120.0(5) . . ?
C11E C10E H10E 120.0 . . ?
C9E C10E H10E 120.0 . . ?
N1E C11E C10E 122.5(4) . . ?
N1E C11E C12E 113.7(4) . . ?
C10E C11E C12E 123.8(5) . . ?
N2E C12E C11E 116.5(4) . . ?
N2E C12E H12E 121.8 . . ?
C11E C12E H12E 121.8 . . ?
C14E C13E C18E 120.1(5) . . ?
C14E C13E N2E 119.3(4) . . ?
C18E C13E N2E 120.6(4) . . ?
C13E C14E C15E 120.5(5) . . ?
C13E C14E H14E 119.8 . . ?
C15E C14E H14E 119.8 . . ?
C16E C15E C14E 121.2(5) . . ?
C16E C15E S3E 121.8(5) . . ?
C14E C15E S3E 117.0(5) . . ?
C16E C15E S3L 127.2(5) . . ?
C14E C15E S3L 111.6(5) . . ?
C15E C16E C17E 117.2(5) . . ?
C15E C16E C19E 123.7(5) . . ?
C17E C16E C19E 119.0(5) . . ?
C16E C17E C18E 122.4(5) . . ?
C16E C17E H17E 118.8 . . ?
C18E C17E H17E 118.8 . . ?
C13E C18E C17E 118.4(5) . . ?
C13E C18E H18E 120.8 . . ?
C17E C18E H18E 120.8 . . ?
C20E C19E C24E 118.3(5) . . ?
C20E C19E C16E 122.8(5) . . ?
C24E C19E C16E 118.8(5) . . ?
C21E C20E C19E 120.1(5) . . ?
C21E C20E S4E 116.8(4) . . ?
C19E C20E S4E 122.7(4) . . ?
C22E C21E C20E 122.6(5) . . ?
C22E C21E H21E 118.7 . . ?
C20E C21E H21E 118.7 . . ?
C21E C22E C23E 118.9(5) . . ?
C21E C22E N3E 121.4(4) . . ?
C23E C22E N3E 119.5(4) . . ?
C24E C23E C22E 119.2(5) . . ?
C24E C23E H23E 120.4 . . ?
C22E C23E H23E 120.4 . . ?
C23E C24E C19E 120.7(5) . . ?
C23E C24E H24E 119.6 . . ?
C19E C24E H24E 119.6 . . ?
N3E C25E C26E 117.5(4) . . ?
N3E C25E H25E 121.2 . . ?
C26E C25E H25E 121.2 . . ?
N4E C26E C27E 122.4(5) . . ?
N4E C26E C25E 113.5(4) . . ?
C27E C26E C25E 124.0(5) . . ?
C28E C27E C26E 119.5(5) . . ?
C28E C27E H27E 120.2 . . ?
C26E C27E H27E 120.2 . . ?
C27E C28E C29E 118.3(5) . . ?
C27E C28E H28E 120.8 . . ?
C29E C28E H28E 120.8 . . ?
O8E C29E C28E 124.2(5) . . ?
O8E C29E C30E 116.0(5) . . ?
C28E C29E C30E 119.8(5) . . ?
N4E C30E C29E 121.6(5) . . ?
N4E C30E H30E 119.2 . . ?
C29E C30E H30E 119.2 . . ?
O3F S1F O1F 110.3(7) . . ?
O3F S1F O2F 114.4(7) . . ?
O1F S1F O2F 110.5(6) . . ?
O3F S1F C1F 111.1(5) . . ?
O1F S1F C1F 108.4(6) . . ?
O2F S1F C1F 101.7(5) . . ?
O3F S1F K8 123.5(5) . 2_656 ?
O1F S1F K8 76.6(5) . 2_656 ?
O2F S1F K8 34.4(4) . 2_656 ?
C1F S1F K8 119.4(3) . 2_656 ?
O5F S2F O4F 112.8(8) . . ?
O5F S2F O6F 113.9(7) . . ?
O4F S2F O6F 108.4(7) . . ?
O5F S2F C4F 109.6(7) . . ?
O4F S2F C4F 106.9(6) . . ?
O6F S2F C4F 104.9(6) . . ?
O5F S2F K3 69.7(5) . 2 ?
O4F S2F K3 134.0(4) . 2 ?
O6F S2F K3 44.6(5) . 2 ?
C4F S2F K3 115.4(5) . 2 ?
O9G S3F O10G 118.4(6) . . ?
O10F S3F O11F 112.6(7) . . ?
O10N S3F O9N 113.6(10) . . ?
O9G S3F O11G 115.9(6) . . ?
O10G S3F O11G 109.6(6) . . ?
O10F S3F O9F 112.6(7) . . ?
O11F S3F O9F 110.7(7) . . ?
O10N S3F O11N 109.3(10) . . ?
O9N S3F O11N 106.9(10) . . ?
O10F S3F C15F 100.6(5) . . ?
O9G S3F C15F 102.5(5) . . ?
O10N S3F C15F 114.8(8) . . ?
O10G S3F C15F 104.3(4) . . ?
O11F S3F C15F 110.9(5) . . ?
O9N S3F C15F 105.1(8) . . ?
O11G S3F C15F 103.9(5) . . ?
O9F S3F C15F 109.0(5) . . ?
O11N S3F C15F 106.5(8) . . ?
O10F S3F K4 119.8(5) . . ?
O9G S3F K4 34.2(4) . . ?
O10N S3F K4 60.9(8) . . ?
O10G S3F K4 96.7(4) . . ?
O11F S3F K4 39.7(5) . . ?
O9N S3F K4 116.6(8) . . ?
O11G S3F K4 104.6(4) . . ?
O9F S3F K4 72.6(6) . . ?
O11N S3F K4 49.6(8) . . ?
C15F S3F K4 136.0(2) . . ?
O10F S3F K11 56.8(5) . . ?
O9G S3F K11 84.7(5) . . ?
O10N S3F K11 27.1(9) . . ?
O10G S3F K11 117.4(4) . . ?
O11F S3F K11 56.6(6) . . ?
O9N S3F K11 86.6(8) . . ?
O11G S3F K11 34.5(4) . . ?
O9F S3F K11 123.0(5) . . ?
O11N S3F K11 118.5(8) . . ?
C15F S3F K11 127.77(19) . . ?
K4 S3F K11 70.43(10) . . ?
O13F S4F O14F 115.7(7) . . ?
O13G S4F O12G 116.4(10) . . ?
O13F S4F O12F 111.3(7) . . ?
O14F S4F O12F 111.6(6) . . ?
O13G S4F O14G 112.0(10) . . ?
O12G S4F O14G 108.6(10) . . ?
O13F S4F C20F 105.8(4) . . ?
O13G S4F C20F 106.2(7) . . ?
O14F S4F C20F 104.6(3) . . ?
O12G S4F C20F 109.9(7) . . ?
O12F S4F C20F 107.1(4) . . ?
O14G S4F C20F 102.9(7) . . ?
O13F S4F K8 54.7(6) . . ?
O14F S4F K8 136.7(3) . . ?
O12F S4F K8 56.6(5) . . ?
C20F S4F K8 118.66(18) . . ?
S1F O2F K8 125.6(6) . 2_656 ?
S2F O5F K1 142.2(8) . 2 ?
S2F O5F K3 87.1(6) . 2 ?
K1 O5F K3 80.4(3) 2 2 ?
S2F O6F K3 113.8(7) . 2 ?
C8F O7F C3F 117.1(5) . . ?
C29F O8F C6N 135.3(12) . . ?
C29F O8F C6F 112.3(8) . . ?
S3F O10F K11 101.7(6) . . ?
S3F O11F K4 120.8(6) . . ?
S3F O11F K11 101.6(6) . . ?
K4 O11F K11 92.1(3) . . ?
S4F O12F K8 98.8(5) . . ?
S4F O13F K8 101.7(6) . . ?
S4F O14F K13 128.5(6) . . ?
C7F N1F C11F 117.6(4) . . ?
C7F N1F Fe2 128.1(3) . . ?
C11F N1F Fe2 114.1(3) . . ?
C12F N2F C13F 116.7(4) . . ?
C12F N2F Fe2 115.2(3) . . ?
C13F N2F Fe2 127.7(3) . . ?
C25F N3F C22F 115.1(4) . . ?
C25F N3F Fe3 113.6(3) . . ?
C22F N3F Fe3 131.3(3) . . ?
C30F N4F C26F 117.4(5) . . ?
C30F N4F Fe3 128.9(4) . . ?
C26F N4F Fe3 113.5(3) . . ?
C2F C1F S1F 111.8(6) . . ?
C2F C1F H1F1 109.3 . . ?
S1F C1F H1F1 109.3 . . ?
C2F C1F H1F2 109.3 . . ?
S1F C1F H1F2 109.3 . . ?
H1F1 C1F H1F2 107.9 . . ?
C1F C2F C3F 108.7(7) . . ?
C1F C2F H2F1 109.9 . . ?
C3F C2F H2F1 109.9 . . ?
C1F C2F H2F2 109.9 . . ?
C3F C2F H2F2 109.9 . . ?
H2F1 C2F H2F2 108.3 . . ?
O7F C3F C2F 108.6(6) . . ?
O7F C3F C2N 97.1(9) . . ?
O7F C3F H3AA 110.0 . . ?
C2F C3F H3AA 110.0 . . ?
O7F C3F H3BB 110.0 . . ?
C2F C3F H3BB 110.0 . . ?
H3AA C3F H3BB 108.4 . . ?
O7F C3F H3CC 112.3 . . ?
C2N C3F H3CC 112.3 . . ?
O7F C3F H3DD 112.3 . . ?
C2N C3F H3DD 112.3 . . ?
H3CC C3F H3DD 109.9 . . ?
C5F C4F S2F 115.5(9) . . ?
C5F C4F H4F1 108.4 . . ?
S2F C4F H4F1 108.4 . . ?
C5F C4F H4F2 108.4 . . ?
S2F C4F H4F2 108.4 . . ?
H4F1 C4F H4F2 107.5 . . ?
C4F C5F C6F 111.7(11) . . ?
C4F C5F H5F1 109.3 . . ?
C6F C5F H5F1 109.3 . . ?
C4F C5F H5F2 109.3 . . ?
C6F C5F H5F2 109.3 . . ?
H5F1 C5F H5F2 107.9 . . ?
O8F C6F C5F 102.3(10) . . ?
O8F C6F H6F1 111.3 . . ?
C5F C6F H6F1 111.3 . . ?
O8F C6F H6F2 111.3 . . ?
C5F C6F H6F2 111.3 . . ?
H6F1 C6F H6F2 109.2 . . ?
N1F C7F C8F 122.1(5) . . ?
N1F C7F H7F 119.0 . . ?
C8F C7F H7F 119.0 . . ?
O7F C8F C9F 125.4(4) . . ?
O7F C8F C7F 114.3(5) . . ?
C9F C8F C7F 120.3(4) . . ?
C10F C9F C8F 118.1(5) . . ?
C10F C9F H9F 120.9 . . ?
C8F C9F H9F 120.9 . . ?
C9F C10F C11F 119.8(5) . . ?
C9F C10F H10F 120.1 . . ?
C11F C10F H10F 120.1 . . ?
N1F C11F C10F 122.1(4) . . ?
N1F C11F C12F 113.3(4) . . ?
C10F C11F C12F 124.4(5) . . ?
N2F C12F C11F 116.2(4) . . ?
N2F C12F H12F 121.9 . . ?
C11F C12F H12F 121.9 . . ?
C14F C13F C18F 120.7(4) . . ?
C14F C13F N2F 119.9(4) . . ?
C18F C13F N2F 119.4(4) . . ?
C13F C14F C15F 120.3(4) . . ?
C13F C14F H14F 119.9 . . ?
C15F C14F H14F 119.9 . . ?
C14F C15F C16F 120.9(4) . . ?
C14F C15F S3F 116.4(4) . . ?
C16F C15F S3F 122.7(4) . . ?
C17F C16F C15F 117.5(4) . . ?
C17F C16F C19F 118.2(4) . . ?
C15F C16F C19F 124.2(5) . . ?
C16F C17F C18F 121.5(5) . . ?
C16F C17F H17F 119.3 . . ?
C18F C17F H17F 119.3 . . ?
C13F C18F C17F 119.0(5) . . ?
C13F C18F H18F 120.5 . . ?
C17F C18F H18F 120.5 . . ?
C24F C19F C20F 117.2(4) . . ?
C24F C19F C16F 117.8(5) . . ?
C20F C19F C16F 125.0(5) . . ?
C21F C20F C19F 120.7(5) . . ?
C21F C20F S4F 116.7(4) . . ?
C19F C20F S4F 122.4(4) . . ?
C20F C21F C22F 121.3(5) . . ?
C20F C21F H21F 119.4 . . ?
C22F C21F H21F 119.4 . . ?
C21F C22F C23F 119.5(4) . . ?
C21F C22F N3F 120.7(4) . . ?
C23F C22F N3F 119.8(4) . . ?
C22F C23F C24F 119.1(5) . . ?
C22F C23F H23F 120.5 . . ?
C24F C23F H23F 120.5 . . ?
C19F C24F C23F 122.2(5) . . ?
C19F C24F H24F 118.9 . . ?
C23F C24F H24F 118.9 . . ?
N3F C25F C26F 117.4(4) . . ?
N3F C25F H25F 121.3 . . ?
C26F C25F H25F 121.3 . . ?
N4F C26F C27F 122.2(5) . . ?
N4F C26F C25F 114.2(4) . . ?
C27F C26F C25F 123.2(5) . . ?
C28F C27F C26F 120.6(7) . . ?
C28F C27F H27F 119.7 . . ?
C26F C27F H27F 119.7 . . ?
C29F C28F C27F 117.8(7) . . ?
C29F C28F H28F 121.1 . . ?
C27F C28F H28F 121.1 . . ?
O8F C29F C28F 124.7(7) . . ?
O8F C29F C30F 115.3(7) . . ?
C28F C29F C30F 120.0(6) . . ?
N4F C30F C29F 121.7(6) . . ?
N4F C30F H30F 119.1 . . ?
C29F C30F H30F 119.1 . . ?
S3F O10N K11 138.4(12) . . ?
S3F O10N K4 96.6(9) . . ?
K11 O10N K4 94.4(5) . . ?
S3F O11N K4 107.7(9) . . ?
S3F O9G K4 128.2(6) . . ?
S3F O11G K11 127.7(6) . . ?
O5H S2H O6H 113.9(14) . . ?
O5H S2H O4H 108.1(13) . . ?
O6H S2H O4H 107.9(13) . . ?
O5H S2H C4B 102.1(13) . . ?
O6H S2H C4B 116.7(12) . . ?
O4H S2H C4B 107.7(11) . . ?
O2I S1I O1I 110.2(11) . . ?
O2I S1I O3I 112.8(13) . . ?
O1I S1I O3I 108.8(12) . . ?
O2I S1I C1D 119.7(11) . . ?
O1I S1I C1D 111.8(9) . . ?
O3I S1I C1D 92.1(11) . . ?
O6I S2I O5I 112.8(19) . . ?
O6I S2I O4I 108.1(14) . . ?
O5I S2I O4I 113.4(19) . . ?
O6I S2I C4D 112.2(14) . . ?
O5I S2I C4D 103(2) . . ?
O4I S2I C4D 107.4(16) . . ?
C4D S2I K12 81.1(6) . 7_556 ?
O11I S3I O9I 113.1(14) . . ?
O11I S3I O10I 111.2(14) . . ?
O9I S3I O10I 111.1(15) . . ?
O11I S3I C15D 113.4(12) . . ?
O9I S3I C15D 105.6(14) . . ?
O10I S3I C15D 101.9(12) . . ?
S3I O9I K2' 126.5(19) . . ?
O1J S1J O3J 112.9(10) . . ?
O1J S1J O2J 113.8(11) . . ?
O3J S1J O2J 109.4(11) . . ?
O1J S1J C1A 108.1(8) . . ?
O3J S1J C1A 111.2(8) . . ?
O2J S1J C1A 100.8(8) . . ?
O1J S1J K12 132.8(8) . . ?
O3J S1J K12 53.4(8) . . ?
O2J S1J K12 56.1(10) . . ?
C1A S1J K12 119.1(6) . . ?
S1J O2J K12 97.2(11) . . ?
S1J O3J K12 100.5(9) . . ?
O11A S3J O10J 111(2) . . ?
O11A S3J O9J 116.9(16) . . ?
O10J S3J O9J 109.8(14) . . ?
O11A S3J C15A 108.2(7) . . ?
O10J S3J C15A 91.5(19) . . ?
O9J S3J C15A 116.8(16) . . ?
O11A S3J K5 60.6(7) . . ?
O10J S3J K5 149.8(18) . . ?
O9J S3J K5 59.9(13) . . ?
C15A S3J K5 118.7(9) . . ?
S3J O9J K5 93.7(14) . . ?
O5K S2K O6K 114.3(17) . . ?
O5K S2K O4K 114.3(16) . . ?
O6K S2K O4K 124.5(16) . . ?
O5K S2K C4K 95.2(15) . . ?
O6K S2K C4K 100.0(14) . . ?
O4K S2K C4K 100.5(14) . . ?
C5K C4K S2K 116.4(18) . . ?
C5K C4K H4K1 108.2 . . ?
S2K C4K H4K1 108.2 . . ?
C5K C4K H4K2 108.2 . . ?
S2K C4K H4K2 108.2 . . ?
H4K1 C4K H4K2 107.3 . . ?
C4K C5K C6K 121(2) . . ?
C4K C5K H5K1 107.0 . . ?
C6K C5K H5K1 107.0 . . ?
C4K C5K H5K2 107.0 . . ?
C6K C5K H5K2 107.0 . . ?
H5K1 C5K H5K2 106.7 . . ?
O8C C6K C5K 122(2) . . ?
O8C C6K H6K1 106.7 . . ?
C5K C6K H6K1 106.7 . . ?
O8C C6K H6K2 106.7 . . ?
C5K C6K H6K2 106.7 . . ?
H6K1 C6K H6K2 106.6 . . ?
O2K S1K O1K 113.5(13) . . ?
O2K S1K O3K 111.9(13) . . ?
O1K S1K O3K 112.9(13) . . ?
O2K S1K C1C 107.0(9) . . ?
O1K S1K C1C 105.6(9) . . ?
O3K S1K C1C 105.2(9) . . ?
O2H S1H O1H 107.9(19) . . ?
O2H S1H O3H 112(2) . . ?
O1H S1H O3H 111(2) . . ?
O2H S1H C1H 111.9(18) . . ?
O1H S1H C1H 109.6(18) . . ?
O3H S1H C1H 104.0(17) . . ?
C2B C1H S1H 146(3) . . ?
C2B C1H H1H1 100.2 . . ?
S1H C1H H1H1 100.2 . . ?
C2B C1H H1H2 100.2 . . ?
S1H C1H H1H2 100.2 . . ?
H1H1 C1H H1H2 104.2 . . ?
O2L S1L O3L 113(2) . . ?
O2L S1L O1L 129(2) . . ?
O3L S1L O1L 103(2) . . ?
O2L S1L C1L 100.5(17) . . ?
O3L S1L C1L 104.5(18) . . ?
O1L S1L C1L 104.5(19) . . ?
C2L C1L S1L 124.7(14) . . ?
C2L C1L H1L1 106.1 . . ?
S1L C1L H1L1 106.1 . . ?
C2L C1L H1L2 106.1 . . ?
S1L C1L H1L2 106.1 . . ?
H1L1 C1L H1L2 106.3 . . ?
C3E C2L C1L 112.6(14) . . ?
C3E C2L H2L1 109.1 . . ?
C1L C2L H2L1 109.1 . . ?
C3E C2L H2L2 109.1 . . ?
C1L C2L H2L2 109.1 . . ?
H2L1 C2L H2L2 107.8 . . ?
O5L S2L O6L 113.4(12) . . ?
O5L S2L O4L 112.1(11) . . ?
O6L S2L O4L 113.7(12) . . ?
O5L S2L C4L 106.6(9) . . ?
O6L S2L C4L 106.4(9) . . ?
O4L S2L C4L 103.9(8) . . ?
C5L C4L S2L 144.7(14) . . ?
C5L C4L H4L1 100.7 . . ?
S2L C4L H4L1 100.7 . . ?
C5L C4L H4L2 100.7 . . ?
S2L C4L H4L2 100.7 . . ?
H4L1 C4L H4L2 104.4 . . ?
C4L C5L C6L 117.3(15) . . ?
C4L C5L H5L1 108.0 . . ?
C6L C5L H5L1 108.0 . . ?
C4L C5L H5L2 108.0 . . ?
C6L C5L H5L2 108.0 . . ?
H5L1 C5L H5L2 107.2 . . ?
O8E C6L C5L 146.3(15) . . ?
O8E C6L H6L1 100.3 . . ?
C5L C6L H6L1 100.3 . . ?
O8E C6L H6L2 100.3 . . ?
C5L C6L H6L2 100.3 . . ?
H6L1 C6L H6L2 104.2 . . ?
O9L S3L O11L 112.7(14) . . ?
O9L S3L O10L 111.2(14) . . ?
O11L S3L O10L 109.8(13) . . ?
O9L S3L C15E 116.3(13) . . ?
O11L S3L C15E 117.8(13) . . ?
O10L S3L C15E 85.7(12) . . ?
O1N S1N O3N 120.0(17) . . ?
O1N S1N O2N 105(2) . . ?
O3N S1N O2N 107.1(18) . . ?
O1N S1N C1N 113.5(16) . . ?
O3N S1N C1N 106.3(14) . . ?
O2N S1N C1N 104.1(17) . . ?
C2N C1N S1N 116.9(18) . . ?
C2N C1N H1N1 108.1 . . ?
S1N C1N H1N1 108.1 . . ?
C2N C1N H1N2 108.1 . . ?
S1N C1N H1N2 108.1 . . ?
H1N1 C1N H1N2 107.3 . . ?
C1N C2N C3F 109.4(17) . . ?
C1N C2N H2N1 109.8 . . ?
C3F C2N H2N1 109.8 . . ?
C1N C2N H2N2 109.8 . . ?
C3F C2N H2N2 109.8 . . ?
H2N1 C2N H2N2 108.2 . . ?
O6N S2N O4N 120(3) . . ?
O6N S2N O5N 114(3) . . ?
O4N S2N O5N 100(3) . . ?
O6N S2N C4N 110(3) . . ?
O4N S2N C4N 99(2) . . ?
O5N S2N C4N 112(3) . . ?
C6N C5N C4N 108.7(18) . . ?
C6N C5N H5N1 109.9 . . ?
C4N C5N H5N1 109.9 . . ?
C6N C5N H5N2 110.0 . . ?
C4N C5N H5N2 110.0 . . ?
H5N1 C5N H5N2 108.3 . . ?
C5N C4N S2N 130.9(18) . . ?
C5N C4N H4N1 104.5 . . ?
S2N C4N H4N1 104.5 . . ?
C5N C4N H4N2 104.5 . . ?
S2N C4N H4N2 104.5 . . ?
H4N1 C4N H4N2 105.7 . . ?
O8F C6N C5N 111.8(18) . . ?
O8F C6N H6N1 109.3 . . ?
C5N C6N H6N1 109.3 . . ?
O8F C6N H6N2 109.3 . . ?
C5N C6N H6N2 109.3 . . ?
H6N1 C6N H6N2 107.9 . . ?
O1S C2S C3S 126.7(14) . . ?
O1S C2S C4S 122.6(14) . . ?
C3S C2S C4S 110.7(11) . . ?
C2S C4S H4S1 109.5 . . ?
C2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O1T C2T C4T 124(2) . . ?
O1T C2T C3S 104(2) . . ?
C4T C2T C3S 132(3) . . ?
C2T C4T H4T1 109.5 . . ?
C2T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C2T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?
C2S C3S H3EE 109.5 . . ?
C2S C3S H3FF 109.5 . . ?
H3EE C3S H3FF 109.5 . . ?
C2S C3S H3GG 109.5 . . ?
H3EE C3S H3GG 109.5 . . ?
H3FF C3S H3GG 109.5 . . ?
C2T C3S H3HH 109.5 . . ?
C2T C3S H3II 109.5 . . ?
H3HH C3S H3II 109.5 . . ?
C2T C3S H3JJ 109.5 . . ?
H3HH C3S H3JJ 109.5 . . ?
H3II C3S H3JJ 109.5 . . ?
O11E K1 O5F 93.4(4) . 2 ?
O11E K1 O4W 170.9(3) . . ?
O5F K1 O4W 91.6(3) 2 . ?
O11E K1 O42W 111.4(2) . . ?
O5F K1 O42W 71.7(3) 2 . ?
O4W K1 O42W 77.3(2) . . ?
O11E K1 O7W 96.5(3) . . ?
O5F K1 O7W 146.8(3) 2 . ?
O4W K1 O7W 83.3(2) . . ?
O42W K1 O7W 75.1(2) . . ?
O11E K1 O78W 99.7(2) . . ?
O5F K1 O78W 92.8(3) 2 . ?
O4W K1 O78W 72.5(2) . . ?
O42W K1 O78W 145.6(2) . . ?
O7W K1 O78W 116.5(2) . . ?
O11E K1 K3 144.8(2) . . ?
O5F K1 K3 57.6(3) 2 . ?
O4W K1 K3 43.65(17) . . ?
O42W K1 K3 44.51(14) . . ?
O7W K1 K3 99.14(17) . . ?
O78W K1 K3 101.16(16) . . ?
O78W K1' O4W 66.5(7) . . ?
O3C K2 O4A 135.8(3) 6_566 2_656 ?
O3C K2 O19W 89.4(3) 6_566 . ?
O4A K2 O19W 122.2(3) 2_656 . ?
O3C K2 O11D 95.6(2) 6_566 . ?
O4A K2 O11D 114.0(2) 2_656 . ?
O19W K2 O11D 87.7(3) . . ?
O3C K2 O18W 78.3(3) 6_566 . ?
O4A K2 O18W 83.0(3) 2_656 . ?
O19W K2 O18W 72.3(3) . . ?
O11D K2 O18W 159.0(3) . . ?
O3C K2 O9D 117.5(2) 6_566 . ?
O4A K2 O9D 70.5(2) 2_656 . ?
O19W K2 O9D 126.2(3) . . ?
O11D K2 O9D 46.93(16) . . ?
O18W K2 O9D 153.0(3) . . ?
O3C K2 O5A 88.8(2) 6_566 2_656 ?
O4A K2 O5A 47.06(19) 2_656 2_656 ?
O19W K2 O5A 139.4(3) . 2_656 ?
O11D K2 O5A 132.9(2) . 2_656 ?
O18W K2 O5A 67.6(3) . 2_656 ?
O9D K2 O5A 89.9(2) . 2_656 ?
O3C K2 S2A 112.2(2) 6_566 2_656 ?
O4A K2 S2A 23.82(14) 2_656 2_656 ?
O19W K2 S2A 131.3(3) . 2_656 ?
O11D K2 S2A 129.77(18) . 2_656 ?
O18W K2 S2A 70.5(2) . 2_656 ?
O9D K2 S2A 82.87(16) . 2_656 ?
O5A K2 S2A 23.82(12) 2_656 2_656 ?
O3C K2 S3D 105.10(19) 6_566 . ?
O4A K2 S3D 93.54(19) 2_656 . ?
O19W K2 S3D 108.9(2) . . ?
O11D K2 S3D 23.39(12) . . ?
O18W K2 S3D 176.3(3) . . ?
O9D K2 S3D 23.88(13) . . ?
O5A K2 S3D 110.8(2) 2_656 . ?
S2A K2 S3D 106.64(14) 2_656 . ?
O2K K2' O9I 121.2(11) 6_566 . ?
O2K K2' O78X 82.3(8) 6_566 . ?
O9I K2' O78X 126.4(8) . . ?
O2K K2' C24D 160.9(10) 6_566 . ?
O9I K2' C24D 63.4(7) . . ?
O78X K2' C24D 110.4(6) . . ?
O5A K2A O4A 51.9(2) 2_656 2_656 ?
O5A K2A O57W 80.1(6) 2_656 . ?
O4A K2A O57W 117.0(6) 2_656 . ?
O5A K2A S2A 25.37(15) 2_656 2_656 ?
O4A K2A S2A 26.51(15) 2_656 2_656 ?
O57W K2A S2A 98.9(6) . 2_656 ?
O2B K3 O4W 157.0(2) 4 . ?
O2B K3 O6F 77.6(3) 4 2 ?
O4W K3 O6F 100.5(3) . 2 ?
O2B K3 O42W 81.0(2) 4 . ?
O4W K3 O42W 77.3(2) . . ?
O6F K3 O42W 104.0(3) 2 . ?
O2B K3 O2W 110.5(3) 4 . ?
O4W K3 O2W 84.1(3) . . ?
O6F K3 O2W 145.9(3) 2 . ?
O42W K3 O2W 109.9(3) . . ?
O2B K3 O8C 95.00(17) 4 6_565 ?
O4W K3 O8C 107.0(2) . 6_565 ?
O6F K3 O8C 77.6(2) 2 6_565 ?
O42W K3 O8C 175.2(2) . 6_565 ?
O2W K3 O8C 68.9(3) . 6_565 ?
O2B K3 O5F 85.6(3) 4 2 ?
O4W K3 O5F 77.7(3) . 2 ?
O6F K3 O5F 44.7(2) 2 2 ?
O42W K3 O5F 61.7(2) . 2 ?
O2W K3 O5F 161.2(3) . 2 ?
O8C K3 O5F 120.9(2) 6_565 2 ?
O2B K3 S2F 82.45(16) 4 2 ?
O4W K3 S2F 87.99(19) . 2 ?
O6F K3 S2F 21.6(2) 2 2 ?
O42W K3 S2F 84.05(15) . 2 ?
O2W K3 S2F 161.8(3) . 2 ?
O8C K3 S2F 98.12(14) 6_565 2 ?
O5F K3 S2F 23.18(15) 2 2 ?
O2B K3 S1B 16.81(14) 4 4 ?
O4W K3 S1B 140.47(19) . 4 ?
O6F K3 S1B 80.9(2) 2 4 ?
O42W K3 S1B 64.34(16) . 4 ?
O2W K3 S1B 116.7(3) . 4 ?
O8C K3 S1B 111.76(11) 6_565 4 ?
O5F K3 S1B 76.2(2) 2 4 ?
S2F K3 S1B 79.42(8) 2 4 ?
O2B K3 K1 114.30(15) 4 . ?
O4W K3 K1 43.36(17) . . ?
O6F K3 K1 82.7(2) 2 . ?
O42W K3 K1 44.69(15) . . ?
O2W K3 K1 119.7(3) . . ?
O8C K3 K1 140.05(12) 6_565 . ?
O5F K3 K1 41.98(18) 2 . ?
S2F K3 K1 61.98(8) 2 . ?
S1B K3 K1 98.79(7) 4 . ?
O11F K4 O41W 71.8(3) . . ?
O9G K4 O1W 96.3(2) . . ?
O11F K4 O1W 83.8(3) . . ?
O41W K4 O1W 96.4(2) . . ?
O11F K4 O40W 91.3(4) . . ?
O41W K4 O40W 85.6(3) . . ?
O1W K4 O40W 173.9(2) . . ?
O11F K4 O12B 135.0(3) . 6_566 ?
O41W K4 O12B 152.8(2) . 6_566 ?
O1W K4 O12B 91.91(17) . 6_566 ?
O40W K4 O12B 88.9(2) . 6_566 ?
O11F K4 O9B 150.5(3) . 6_566 ?
O41W K4 O9B 87.0(3) . 6_566 ?
O1W K4 O9B 78.26(15) . 6_566 ?
O40W K4 O9B 107.7(2) . 6_566 ?
O12B K4 O9B 69.40(16) 6_566 6_566 ?
O1W K4 O11N 97.8(4) . . ?
O12B K4 O11N 98.6(4) 6_566 . ?
O9B K4 O11N 167.0(4) 6_566 . ?
O1W K4 O67X 86.9(6) . . ?
O12B K4 O67X 137.2(6) 6_566 . ?
O9B K4 O67X 68.5(6) 6_566 . ?
O1W K4 O10N 71.9(4) . . ?
O12B K4 O10N 134.0(3) 6_566 . ?
O9B K4 O10N 141.5(3) 6_566 . ?
O11N K4 O10N 44.9(2) . . ?
O11F K4 O63W 83.3(3) . . ?
O41W K4 O63W 130.5(2) . . ?
O1W K4 O63W 123.1(2) . . ?
O40W K4 O63W 52.3(2) . . ?
O12B K4 O63W 61.90(17) 6_566 . ?
O9B K4 O63W 126.19(18) 6_566 . ?
O9G K4 S3F 17.57(19) . . ?
O11F K4 S3F 19.51(19) . . ?
O41W K4 S3F 91.3(2) . . ?
O1W K4 S3F 82.24(12) . . ?
O40W K4 S3F 91.9(2) . . ?
O12B K4 S3F 115.54(15) 6_566 . ?
O9B K4 S3F 160.09(13) 6_566 . ?
O11N K4 S3F 22.7(2) . . ?
O67X K4 S3F 106.6(6) . . ?
O10N K4 S3F 22.51(18) . . ?
O63W K4 S3F 68.73(12) . . ?
O26W K5 O24W 174.3(4) . . ?
O26W K5 O16W 92.5(7) . . ?
O24W K5 O16W 92.2(7) . . ?
O26W K5 O12A 79.3(2) . . ?
O24W K5 O12A 100.3(3) . . ?
O16W K5 O12A 127.4(7) . . ?
O26W K5 O95W 98.3(6) . . ?
O24W K5 O95W 78.9(6) . . ?
O16W K5 O95W 84.8(9) . . ?
O12A K5 O95W 147.7(6) . . ?
O26W K5 O9J 145.6(5) . . ?
O12A K5 O9J 79.5(6) . . ?
O26W K5 O11A 95.5(3) . . ?
O24W K5 O11A 79.2(3) . . ?
O16W K5 O11A 164.1(7) . . ?
O12A K5 O11A 67.79(17) . . ?
O95W K5 O11A 80.5(6) . . ?
O9J K5 O11A 51.2(4) . . ?
O26W K5 O16X 84.2(9) . . ?
O12A K5 O16X 64.4(9) . . ?
O9J K5 O16X 110.3(11) . . ?
O11A K5 O16X 131.4(9) . . ?
O26W K5 S3J 119.2(3) . . ?
O12A K5 S3J 66.7(3) . . ?
O9J K5 S3J 26.4(3) . . ?
O11A K5 S3J 25.8(3) . . ?
O16X K5 S3J 119.3(10) . . ?
O4D K6 O72W 98.2(9) . . ?
O4D K6 O71W 172.2(8) . . ?
O72W K6 O71W 78.1(7) . . ?
O4D K6 O4B 109.7(6) . 7_566 ?
O72W K6 O4B 125.3(8) . 7_566 ?
O71W K6 O4B 77.9(6) . 7_566 ?
O4D K6 O5B 90.8(5) . 7_566 ?
O72W K6 O5B 85.1(8) . 7_566 ?
O71W K6 O5B 95.8(6) . 7_566 ?
O4B K6 O5B 49.8(3) 7_566 7_566 ?
O4D K6 O7X 85.1(9) . . ?
O72W K6 O7X 164.9(9) . . ?
O71W K6 O7X 96.7(6) . . ?
O4B K6 O7X 66.2(6) 7_566 . ?
O5B K6 O7X 109.6(6) 7_566 . ?
O4D K6 S2B 99.4(5) . 7_566 ?
O72W K6 S2B 105.9(8) . 7_566 ?
O71W K6 S2B 88.3(6) . 7_566 ?
O4B K6 S2B 25.77(17) 7_566 7_566 ?
O5B K6 S2B 24.08(18) 7_566 7_566 ?
O7X K6 S2B 87.9(5) . 7_566 ?
O4D K6 S2D 15.8(4) . . ?
O72W K6 S2D 89.3(7) . . ?
O71W K6 S2D 156.4(6) . . ?
O4B K6 S2D 125.4(4) 7_566 . ?
O5B K6 S2D 103.1(4) 7_566 . ?
O7X K6 S2D 90.4(6) . . ?
S2B K6 S2D 114.6(3) 7_566 . ?
O2F K8 O40W 91.4(3) 2_656 . ?
O2F K8 O13F 157.2(4) 2_656 . ?
O40W K8 O13F 77.5(3) . . ?
O2F K8 O12F 139.4(3) 2_656 . ?
O40W K8 O12F 125.6(3) . . ?
O13F K8 O12F 48.2(2) . . ?
O2F K8 O1D 110.8(4) 2_656 6_566 ?
O40W K8 O1D 110.1(3) . 6_566 ?
O13F K8 O1D 91.9(4) . 6_566 ?
O12F K8 O1D 74.6(3) . 6_566 ?
O2F K8 O63W 47.0(3) 2_656 . ?
O40W K8 O63W 52.5(2) . . ?
O13F K8 O63W 112.3(2) . . ?
O12F K8 O63W 143.1(2) . . ?
O1D K8 O63W 142.2(3) 6_566 . ?
O2F K8 S4F 156.9(3) 2_656 . ?
O40W K8 S4F 101.1(2) . . ?
O13F K8 S4F 23.60(17) . . ?
O12F K8 S4F 24.59(15) . . ?
O1D K8 S4F 83.3(3) 6_566 . ?
O63W K8 S4F 129.58(17) . . ?
O2F K8 S1F 20.0(2) 2_656 2_656 ?
O40W K8 S1F 83.9(2) . 2_656 ?
O13F K8 S1F 161.3(2) . 2_656 ?
O12F K8 S1F 150.5(2) . 2_656 ?
O1D K8 S1F 96.0(3) 6_566 2_656 ?
O63W K8 S1F 53.02(15) . 2_656 ?
S4F K8 S1F 174.94(15) . 2_656 ?
O2F K8 K4 95.3(3) 2_656 . ?
O40W K8 K4 37.48(18) . . ?
O13F K8 K4 63.76(19) . . ?
O12F K8 K4 104.76(18) . . ?
O1D K8 K4 140.3(3) 6_566 . ?
O63W K8 K4 48.63(13) . . ?
S4F K8 K4 83.46(9) . . ?
S1F K8 K4 100.15(13) 2_656 . ?
O9X K9 O9C 109.4(9) . . ?
O9X K9 O38W 93.2(9) . . ?
O9C K9 O38W 100.1(3) . . ?
O9X K9 O55W 96.6(9) . . ?
O9C K9 O55W 79.9(3) . . ?
O38W K9 O55W 169.6(4) . . ?
O9X K9 O14C 169.5(8) . . ?
O9C K9 O14C 70.75(16) . . ?
O38W K9 O14C 76.6(3) . . ?
O55W K9 O14C 93.7(3) . . ?
O9X K9 O68W 77.0(9) . . ?
O9C K9 O68W 117.3(5) . . ?
O38W K9 O68W 142.5(5) . . ?
O55W K9 O68W 38.3(5) . . ?
O14C K9 O68W 112.5(5) . . ?
O45W K10 O9D 111.3(4) . . ?
O45W K10 O83W 119.4(5) . . ?
O9D K10 O83W 101.4(4) . . ?
O45W K10 O26X 57.4(4) . . ?
O9D K10 O26X 79.6(3) . . ?
O83W K10 O26X 176.7(5) . . ?
O45W K10 O61W 138.3(6) . . ?
O9D K10 O61W 81.7(5) . . ?
O83W K10 O61W 94.6(6) . . ?
O26X K10 O61W 88.6(5) . . ?
O45W K10 O13D 63.8(3) . . ?
O9D K10 O13D 73.5(2) . . ?
O83W K10 O13D 79.9(4) . . ?
O26X K10 O13D 97.5(3) . . ?
O61W K10 O13D 152.8(6) . . ?
O45W K10 S3D 95.9(3) . . ?
O9D K10 S3D 17.28(13) . . ?
O83W K10 S3D 117.1(4) . . ?
O26X K10 S3D 63.6(2) . . ?
O61W K10 S3D 88.1(5) . . ?
O13D K10 S3D 71.39(16) . . ?
O10N K11 O8W 130.5(5) . . ?
O11G K11 O8W 105.4(3) . . ?
O10N K11 O5W 98.0(5) . . ?
O11G K11 O5W 124.8(3) . . ?
O8W K11 O5W 113.4(3) . . ?
O10N K11 O1W 82.0(5) . . ?
O11G K11 O1W 93.9(3) . . ?
O8W K11 O1W 135.4(3) . . ?
O5W K11 O1W 85.0(2) . . ?
O8W K11 O11F 140.3(3) . . ?
O5W K11 O11F 90.3(3) . . ?
O1W K11 O11F 75.0(3) . . ?
O8W K11 O10F 102.9(3) . . ?
O5W K11 O10F 132.2(3) . . ?
O1W K11 O10F 90.3(3) . . ?
O11F K11 O10F 43.05(19) . . ?
O10N K11 S3F 14.5(4) . . ?
O11G K11 S3F 17.8(2) . . ?
O8W K11 S3F 123.1(3) . . ?
O5W K11 S3F 112.0(2) . . ?
O1W K11 S3F 80.13(18) . . ?
O11F K11 S3F 21.82(14) . . ?
O10F K11 S3F 21.45(14) . . ?
O10N K11 K4 48.7(5) . . ?
O11G K11 K4 71.4(2) . . ?
O8W K11 K4 171.9(3) . . ?
O5W K11 K4 73.87(19) . . ?
O1W K11 K4 39.39(13) . . ?
O11F K11 K4 39.5(2) . . ?
O10F K11 K4 72.81(19) . . ?
S3F K11 K4 53.78(9) . . ?
O14X K12 O3J 83.7(9) . . ?
O5I K12 O3J 145.6(12) 7_556 . ?
O14X K12 O89W 139.8(10) . . ?
O5I K12 O89W 50.9(11) 7_556 . ?
O3J K12 O89W 134.8(6) . . ?
O14X K12 O2J 57.3(9) . . ?
O5I K12 O2J 96.3(13) 7_556 . ?
O3J K12 O2J 52.9(3) . . ?
O89W K12 O2J 130.5(7) . . ?
O14X K12 S1J 68.7(8) . . ?
O5I K12 S1J 121.8(12) 7_556 . ?
O3J K12 S1J 26.1(2) . . ?
O89W K12 S1J 139.4(5) . . ?
O2J K12 S1J 26.7(2) . . ?
O14D K12 S1J 134.8(4) 4_545 . ?
O14D K12 O13D 40.0(2) 4_545 4_545 ?
O14X K12 O27X 66.7(9) . . ?
O5I K12 O27X 50.1(10) 7_556 . ?
O3J K12 O27X 148.8(7) . . ?
O89W K12 O27X 76.4(6) . . ?
O2J K12 O27X 112.8(6) . . ?
O14D K12 O27X 56.2(5) 4_545 . ?
S1J K12 O27X 134.0(6) . . ?
O13D K12 O27X 80.0(5) 4_545 . ?
O14D K12 S4D 20.49(19) 4_545 4_545 ?
O13D K12 S4D 21.57(11) 4_545 4_545 ?
O14D K12 S2I 111.3(4) 4_545 7_556 ?
O13D K12 S2I 145.3(4) 4_545 7_556 ?
S4D K12 S2I 125.1(3) 4_545 7_556 ?
O32W K13 O2D 82.4(5) . 6_566 ?
O32W K13 O11C 89.2(3) . . ?
O2D K13 O11C 130.0(4) 6_566 . ?
O32W K13 O14F 81.0(4) . . ?
O2D K13 O14F 93.8(4) 6_566 . ?
O11C K13 O14F 133.4(3) . . ?
O32W K13 O19X 140.5(5) . . ?
O2D K13 O19X 76.6(6) 6_566 . ?
O11C K13 O19X 79.6(5) . . ?
O14F K13 O19X 133.0(5) . . ?
K4 O1W K11 100.64(19) . . ?
K1 O4W K3 93.0(3) . . ?
K8 O40W K4 107.2(3) . . ?
K3 O42W K1 90.8(2) . . ?
K4 O63W K8 81.89(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1A 1.968(4) . ?
Fe1 N1B 1.969(4) . ?
Fe1 N1C 1.971(4) . ?
Fe1 N2A 1.976(4) . ?
Fe1 N2B 1.985(5) . ?
Fe1 N2C 1.991(4) . ?
Fe2 N4A 1.971(4) . ?
Fe2 N1F 1.972(4) . ?
Fe2 N4D 1.974(4) . ?
Fe2 N2F 1.981(4) . ?
Fe2 N3A 1.981(4) . ?
Fe2 N3D 1.983(4) . ?
Fe3 N4E 1.974(4) . ?
Fe3 N4C 1.980(4) . ?
Fe3 N4F 1.985(4) . ?
Fe3 N3C 1.988(4) . ?
Fe3 N3F 1.993(4) . ?
Fe3 N3E 1.996(4) . ?
Fe4 N1E 1.972(4) . ?
Fe4 N1D 1.976(4) . ?
Fe4 N2D 1.976(4) . ?
Fe4 N4B 1.978(4) . ?
Fe4 N3B 1.978(4) . ?
Fe4 N2E 1.995(4) . ?
S1A O1A 1.427(10) . ?
S1A O2A 1.466(11) . ?
S1A O3A 1.495(12) . ?
S1A C1A 1.801(11) . ?
S2A O5A 1.407(6) . ?
S2A O6A 1.431(7) . ?
S2A O4A 1.459(7) . ?
S2A C4A 1.777(7) . ?
S2A K2A 3.241(8) 2_656 ?
S2A K2 3.478(5) 2_656 ?
S3A O11A 1.407(6) . ?
S3A O10A 1.446(7) . ?
S3A O9A 1.463(8) . ?
S3A C15A 1.788(6) . ?
S4A O12A 1.423(5) . ?
S4A O13A 1.427(5) . ?
S4A O14A 1.458(6) . ?
S4A C20A 1.782(5) . ?
O4A K2A 2.712(10) 2_656 ?
O4A K2 2.787(9) 2_656 ?
O5A K2A 2.705(10) 2_656 ?
O5A K2 3.103(9) 2_656 ?
O7A C8A 1.351(6) . ?
O7A C3A 1.444(8) . ?
O8A C29A 1.343(6) . ?
O8A C6A 1.472(7) . ?
O11A S3J 1.421(13) . ?
O11A K5 2.848(8) . ?
O12A K5 2.819(7) . ?
N1A C7A 1.353(6) . ?
N1A C11A 1.372(6) . ?
N2A C12A 1.281(7) . ?
N2A C13A 1.448(6) . ?
N3A C25A 1.295(7) . ?
N3A C22A 1.444(6) . ?
N4A C30A 1.334(6) . ?
N4A C26A 1.360(6) . ?
C1A C2A 1.429(11) . ?
C1A S1J 1.776(6) . ?
C1A H1AA 0.9900 . ?
C1A H1BB 0.9900 . ?
C1A H1CC 0.9900 . ?
C1A H1DD 0.9900 . ?
C2A C3A 1.562(10) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.474(9) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.512(8) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.408(7) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.383(7) . ?
C9A C10A 1.376(8) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.375(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.446(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.365(7) . ?
C13A C18A 1.382(7) . ?
C14A C15A 1.375(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.394(7) . ?
C15A S3J 1.788(13) . ?
C16A C17A 1.375(8) . ?
C16A C19A 1.498(7) . ?
C17A C18A 1.384(7) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C24A 1.385(7) . ?
C19A C20A 1.395(7) . ?
C20A C21A 1.388(7) . ?
C21A C22A 1.379(7) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.387(7) . ?
C23A C24A 1.384(7) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.436(7) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.401(7) . ?
C27A C28A 1.388(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.375(7) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.408(7) . ?
C30A H30A 0.9500 . ?
S1B O1B 1.446(7) . ?
S1B O2B 1.450(6) . ?
S1B O3B 1.453(7) . ?
S1B C1B 1.796(8) . ?
S1B K3 3.798(3) 4_545 ?
S2B O5B 1.383(9) . ?
S2B O4B 1.473(8) . ?
S2B O6B 1.505(11) . ?
S2B C4B 1.704(8) . ?
S2B K6 3.365(10) 7_566 ?
S3B O9B 1.414(5) . ?
S3B O11B 1.432(5) . ?
S3B O10B 1.449(5) . ?
S3B C15B 1.783(6) . ?
S4B O12B 1.418(5) . ?
S4B O13B 1.431(5) . ?
S4B O14B 1.434(6) . ?
S4B C20B 1.782(5) . ?
S4B K4 3.734(4) 6_565 ?
O2B K3 2.689(7) 4_545 ?
O4B K6 2.854(12) 7_566 ?
O5B K6 2.905(16) 7_566 ?
O7B C8B 1.350(6) . ?
O7B C3B 1.453(7) . ?
O8B C29B 1.356(6) . ?
O8B C6B 1.440(7) . ?
O9B K4 2.834(5) 6_565 ?
O12B K4 2.790(8) 6_565 ?
N1B C7B 1.343(5) . ?
N1B C11B 1.371(6) . ?
N2B C12B 1.297(7) . ?
N2B C13B 1.432(6) . ?
N3B C25B 1.293(6) . ?
N3B C22B 1.437(5) . ?
N4B C30B 1.348(5) . ?
N4B C26B 1.363(6) . ?
C1B C2B 1.406(11) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C1H 1.24(3) . ?
C2B C3B 1.531(9) . ?
C2B H2XX 0.9900 . ?
C2B H2YY 0.9900 . ?
C2B H2ZZ 0.9900 . ?
C2B H2WW 0.9900 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.475(10) . ?
C4B S2H 1.594(11) . ?
C4B H4XX 0.9900 . ?
C4B H4YY 0.9900 . ?
C4B H4ZZ 0.9900 . ?
C4B H4WW 0.9900 . ?
C5B C6B 1.519(9) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.388(7) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.414(7) . ?
C9B C10B 1.374(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.381(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.454(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.385(7) . ?
C13B C18B 1.386(8) . ?
C14B C15B 1.384(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.383(8) . ?
C16B C17B 1.395(8) . ?
C16B C19B 1.493(6) . ?
C17B C18B 1.392(7) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.373(7) . ?
C19B C24B 1.395(8) . ?
C20B C21B 1.385(6) . ?
C21B C22B 1.378(7) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.378(7) . ?
C23B C24B 1.393(7) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.451(6) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.376(7) . ?
C27B C28B 1.377(7) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.391(7) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.388(7) . ?
C30B H30B 0.9500 . ?
S1C O3C 1.402(7) . ?
S1C O1C 1.445(7) . ?
S1C O2C 1.476(8) . ?
S1C C1C 1.771(7) . ?
S2C O5C 1.437(6) . ?
S2C O6C 1.445(6) . ?
S2C O4C 1.454(7) . ?
S2C C4C 1.770(5) . ?
S3C O10C 1.424(6) . ?
S3C O11C 1.445(7) . ?
S3C O9C 1.466(6) . ?
S3C C15C 1.787(6) . ?
S4C O12C 1.415(5) . ?
S4C O13C 1.434(5) . ?
S4C O14C 1.441(5) . ?
S4C C20C 1.778(5) . ?
O3C K2 2.733(8) 6_565 ?
O7C C8C 1.356(6) . ?
O7C C3C 1.462(7) . ?
O8C C6K 1.25(2) . ?
O8C C29C 1.329(6) . ?
O8C C6C 1.392(8) . ?
O8C K3 3.023(5) 6_566 ?
O9C K9 2.741(8) . ?
O11C K13 2.771(7) . ?
O14C K9 2.858(7) . ?
N1C C7C 1.345(6) . ?
N1C C11C 1.361(6) . ?
N2C C12C 1.278(6) . ?
N2C C13C 1.457(6) . ?
N3C C25C 1.293(6) . ?
N3C C22C 1.445(6) . ?
N4C C30C 1.339(6) . ?
N4C C26C 1.348(6) . ?
C1C C2C 1.451(9) . ?
C1C S1K 1.784(6) . ?
C1C H1EE 0.9900 . ?
C1C H1FF 0.9900 . ?
C1C H1GG 0.9900 . ?
C1C H1HH 0.9900 . ?
C2C C3C 1.509(9) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C5C 1.496(11) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.514(9) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C7C C8C 1.385(7) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.391(7) . ?
C9C C10C 1.394(7) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.374(6) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.462(6) . ?
C12C H12C 0.9500 . ?
C13C C18C 1.355(7) . ?
C13C C14C 1.364(7) . ?
C14C C15C 1.397(7) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.389(7) . ?
C16C C17C 1.372(7) . ?
C16C C19C 1.489(6) . ?
C17C C18C 1.389(7) . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
C19C C24C 1.384(7) . ?
C19C C20C 1.399(7) . ?
C20C C21C 1.394(6) . ?
C21C C22C 1.375(6) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.390(7) . ?
C23C C24C 1.395(7) . ?
C23C H23C 0.9500 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.447(7) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.380(7) . ?
C27C C28C 1.383(8) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.378(8) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.405(7) . ?
C30C H30C 0.9500 . ?
S1D O2D 1.439(9) . ?
S1D O1D 1.441(10) . ?
S1D O3D 1.467(10) . ?
S1D C1D 1.768(10) . ?
S2D O5D 1.435(12) . ?
S2D O6D 1.442(10) . ?
S2D O4D 1.462(12) . ?
S2D C4D 1.728(10) . ?
S2D K6 3.734(13) . ?
S3D O10D 1.444(5) . ?
S3D O9D 1.444(6) . ?
S3D O11D 1.445(6) . ?
S3D C15D 1.811(5) . ?
S3D K2 3.546(5) . ?
S3D K10 3.799(6) . ?
S4D O13D 1.374(5) . ?
S4D O12D 1.408(6) . ?
S4D O14D 1.437(8) . ?
S4D C20D 1.779(6) . ?
S4D K12 3.705(9) 4 ?
O1D K8 3.019(14) 6_565 ?
O2D K13 2.751(14) 6_565 ?
O4D K6 2.544(16) . ?
O7D C8D 1.348(6) . ?
O7D C3D 1.461(7) . ?
O8D C29D 1.346(6) . ?
O8D C6D 1.456(6) . ?
O9D K10 2.726(10) . ?
O9D K2 3.080(9) . ?
O11D K2 2.931(7) . ?
O13D K10 2.976(10) . ?
O13D K12 3.270(12) 4 ?
O14D K12 2.853(13) 4 ?
N1D C7D 1.335(6) . ?
N1D C11D 1.377(6) . ?
N2D C12D 1.285(6) . ?
N2D C13D 1.449(6) . ?
N3D C25D 1.286(6) . ?
N3D C22D 1.444(6) . ?
N4D C30D 1.348(6) . ?
N4D C26D 1.360(6) . ?
C1D C2D 1.463(10) . ?
C1D S1I 1.723(12) . ?
C1D H1XX 0.9900 . ?
C1D H1YY 0.9900 . ?
C1D H1ZZ 0.9900 . ?
C1D H1WW 0.9900 . ?
C2D C3D 1.549(10) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D C5D 1.524(9) . ?
C4D S2I 1.761(13) . ?
C4D H4AA 0.9900 . ?
C4D H4BB 0.9900 . ?
C4D H4CC 0.9900 . ?
C4D H4DD 0.9900 . ?
C5D C6D 1.520(9) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D H6D1 0.9900 . ?
C6D H6D2 0.9900 . ?
C7D C8D 1.383(7) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.384(7) . ?
C9D C10D 1.387(7) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.379(7) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.437(7) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.380(7) . ?
C13D C18D 1.382(6) . ?
C14D C15D 1.398(7) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.383(6) . ?
C15D S3I 1.775(8) . ?
C16D C17D 1.381(7) . ?
C16D C19D 1.499(7) . ?
C17D C18D 1.400(7) . ?
C17D H17D 0.9500 . ?
C18D H18D 0.9500 . ?
C19D C20D 1.387(7) . ?
C19D C24D 1.401(8) . ?
C20D C21D 1.380(7) . ?
C21D C22D 1.369(7) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.384(7) . ?
C23D C24D 1.377(7) . ?
C23D H23D 0.9500 . ?
C24D K2' 3.499(14) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.441(6) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.380(7) . ?
C27D C28D 1.386(7) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.366(7) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.416(7) . ?
C30D H30D 0.9500 . ?
S1E O2E 1.425(11) . ?
S1E O3E 1.445(11) . ?
S1E O1E 1.468(11) . ?
S1E C1E 1.773(12) . ?
S2E O5E 1.441(8) . ?
S2E O6E 1.445(7) . ?
S2E O4E 1.455(8) . ?
S2E C4E 1.769(5) . ?
S3E O10E 1.365(7) . ?
S3E O11E 1.447(8) . ?
S3E O9E 1.504(8) . ?
S3E C15E 1.784(7) . ?
S4E O12E 1.401(6) . ?
S4E O13E 1.423(6) . ?
S4E O14E 1.440(7) . ?
S4E C20E 1.776(5) . ?
O7E C8E 1.349(6) . ?
O7E C3E 1.452(7) . ?
O8E C29E 1.353(7) . ?
O8E C6E 1.454(8) . ?
O8E C6L 1.464(10) . ?
O11E K1 2.617(8) . ?
N1E C7E 1.335(6) . ?
N1E C11E 1.362(6) . ?
N2E C12E 1.281(6) . ?
N2E C13E 1.433(6) . ?
N3E C25E 1.288(6) . ?
N3E C22E 1.436(6) . ?
N4E C30E 1.328(6) . ?
N4E C26E 1.363(6) . ?
C1E C2E 1.432(14) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E C3E 1.544(13) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E C2L 1.363(18) . ?
C3E H3XX 0.9900 . ?
C3E H3YY 0.9900 . ?
C3E H3ZZ 0.9900 . ?
C3E H3WW 0.9900 . ?
C4E C5E 1.495(12) . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
C5E C6E 1.521(10) . ?
C5E H5E1 0.9900 . ?
C5E H5E2 0.9900 . ?
C6E H6E1 0.9900 . ?
C6E H6E2 0.9900 . ?
C7E C8E 1.395(6) . ?
C7E H7E 0.9500 . ?
C8E C9E 1.386(7) . ?
C9E C10E 1.384(7) . ?
C9E H9E 0.9500 . ?
C10E C11E 1.373(6) . ?
C10E H10E 0.9500 . ?
C11E C12E 1.450(6) . ?
C12E H12E 0.9500 . ?
C13E C14E 1.368(7) . ?
C13E C18E 1.372(7) . ?
C14E C15E 1.393(7) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.370(7) . ?
C15E S3L 1.806(9) . ?
C16E C17E 1.382(8) . ?
C16E C19E 1.482(7) . ?
C17E C18E 1.404(7) . ?
C17E H17E 0.9500 . ?
C18E H18E 0.9500 . ?
C19E C20E 1.383(7) . ?
C19E C24E 1.416(8) . ?
C20E C21E 1.380(7) . ?
C21E C22E 1.354(7) . ?
C21E H21E 0.9500 . ?
C22E C23E 1.414(7) . ?
C23E C24E 1.388(8) . ?
C23E H23E 0.9500 . ?
C24E H24E 0.9500 . ?
C25E C26E 1.432(7) . ?
C25E H25E 0.9500 . ?
C26E C27E 1.382(7) . ?
C27E C28E 1.372(8) . ?
C27E H27E 0.9500 . ?
C28E C29E 1.383(8) . ?
C28E H28E 0.9500 . ?
C29E C30E 1.404(7) . ?
C30E H30E 0.9500 . ?
S1F O3F 1.411(8) . ?
S1F O1F 1.428(9) . ?
S1F O2F 1.503(9) . ?
S1F C1F 1.784(8) . ?
S1F K8 3.571(5) 2_656 ?
S2F O5F 1.432(9) . ?
S2F O4F 1.453(8) . ?
S2F O6F 1.464(8) . ?
S2F C4F 1.721(10) . ?
S2F K3 3.633(4) 2 ?
S3F O10F 1.413(7) . ?
S3F O9G 1.419(7) . ?
S3F O10N 1.423(10) . ?
S3F O10G 1.430(7) . ?
S3F O11F 1.436(7) . ?
S3F O9N 1.448(10) . ?
S3F O11G 1.460(8) . ?
S3F O9F 1.464(7) . ?
S3F O11N 1.497(10) . ?
S3F C15F 1.787(5) . ?
S3F K4 3.691(3) . ?
S3F K11 3.784(5) . ?
S4F O13F 1.384(7) . ?
S4F O13G 1.394(11) . ?
S4F O14F 1.409(6) . ?
S4F O12G 1.412(11) . ?
S4F O12F 1.425(7) . ?
S4F O14G 1.482(11) . ?
S4F C20F 1.808(5) . ?
S4F K8 3.385(4) . ?
O2F K8 2.480(11) 2_656 ?
O5F K1 2.702(11) 2 ?
O5F K3 3.412(14) 2 ?
O6F K3 2.786(12) 2 ?
O7F C8F 1.359(6) . ?
O7F C3F 1.460(7) . ?
O8F C29F 1.336(8) . ?
O8F C6N 1.36(2) . ?
O8F C6F 1.504(12) . ?
O10F K11 3.235(13) . ?
O11F K4 2.744(11) . ?
O11F K11 3.224(15) . ?
O12F K8 2.860(12) . ?
O13F K8 2.821(13) . ?
O14F K13 2.871(11) . ?
N1F C7F 1.339(6) . ?
N1F C11F 1.361(6) . ?
N2F C12F 1.281(6) . ?
N2F C13F 1.462(5) . ?
N3F C25F 1.295(6) . ?
N3F C22F 1.444(5) . ?
N4F C30F 1.326(6) . ?
N4F C26F 1.349(7) . ?
C1F C2F 1.457(11) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F C3F 1.528(9) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C3F C2N 1.70(2) . ?
C3F H3AA 0.9900 . ?
C3F H3BB 0.9900 . ?
C3F H3CC 0.9900 . ?
C3F H3DD 0.9900 . ?
C4F C5F 1.494(13) . ?
C4F H4F1 0.9900 . ?
C4F H4F2 0.9900 . ?
C5F C6F 1.506(13) . ?
C5F H5F1 0.9900 . ?
C5F H5F2 0.9900 . ?
C6F H6F1 0.9900 . ?
C6F H6F2 0.9900 . ?
C7F C8F 1.396(6) . ?
C7F H7F 0.9500 . ?
C8F C9F 1.373(7) . ?
C9F C10F 1.372(7) . ?
C9F H9F 0.9500 . ?
C10F C11F 1.396(6) . ?
C10F H10F 0.9500 . ?
C11F C12F 1.452(6) . ?
C12F H12F 0.9500 . ?
C13F C14F 1.353(7) . ?
C13F C18F 1.379(7) . ?
C14F C15F 1.391(6) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.394(6) . ?
C16F C17F 1.386(7) . ?
C16F C19F 1.499(6) . ?
C17F C18F 1.396(7) . ?
C17F H17F 0.9500 . ?
C18F H18F 0.9500 . ?
C19F C24F 1.384(7) . ?
C19F C20F 1.401(7) . ?
C20F C21F 1.373(6) . ?
C21F C22F 1.376(6) . ?
C21F H21F 0.9500 . ?
C22F C23F 1.383(6) . ?
C23F C24F 1.391(7) . ?
C23F H23F 0.9500 . ?
C24F H24F 0.9500 . ?
C25F C26F 1.435(7) . ?
C25F H25F 0.9500 . ?
C26F C27F 1.384(8) . ?
C27F C28F 1.360(9) . ?
C27F H27F 0.9500 . ?
C28F C29F 1.347(10) . ?
C28F H28F 0.9500 . ?
C29F C30F 1.424(9) . ?
C30F H30F 0.9500 . ?
O10N K11 2.600(17) . ?
O10N K4 3.25(2) . ?
O11N K4 2.949(19) . ?
O9G K4 2.640(9) . ?
O11G K11 2.709(11) . ?
S2H O5H 1.446(14) . ?
S2H O6H 1.449(13) . ?
S2H O4H 1.458(13) . ?
S1I O2I 1.437(12) . ?
S1I O1I 1.446(12) . ?
S1I O3I 1.492(12) . ?
S2I O6I 1.446(14) . ?
S2I O5I 1.451(14) . ?
S2I O4I 1.464(14) . ?
S2I K12 3.771(19) 7_556 ?
O5I K12 2.59(4) 7_556 ?
S3I O11I 1.426(11) . ?
S3I O9I 1.452(12) . ?
S3I O10I 1.477(12) . ?
O9I K2' 2.91(3) . ?
S1J O1J 1.447(9) . ?
S1J O3J 1.454(8) . ?
S1J O2J 1.472(9) . ?
S1J K12 3.246(14) . ?
O2J K12 2.71(3) . ?
O3J K12 2.65(2) . ?
S3J O10J 1.450(15) . ?
S3J O9J 1.454(14) . ?
S3J K5 3.263(18) . ?
O9J K5 2.83(3) . ?
S2K O5K 1.39(2) . ?
S2K O6K 1.43(2) . ?
S2K O4K 1.53(2) . ?
S2K C4K 1.80(2) . ?
C4K C5K 1.50(3) . ?
C4K H4K1 0.9900 . ?
C4K H4K2 0.9900 . ?
C5K C6K 1.54(3) . ?
C5K H5K1 0.9900 . ?
C5K H5K2 0.9900 . ?
C6K H6K1 0.9900 . ?
C6K H6K2 0.9900 . ?
S1K O2K 1.437(10) . ?
S1K O1K 1.450(9) . ?
S1K O3K 1.457(9) . ?
O2K K2' 2.60(2) 6_565 ?
S1H O2H 1.456(14) . ?
S1H O1H 1.464(14) . ?
S1H O3H 1.473(14) . ?
S1H C1H 1.757(15) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
S1L O2L 1.41(2) . ?
S1L O3L 1.44(2) . ?
S1L O1L 1.45(2) . ?
S1L C1L 1.791(17) . ?
C1L C2L 1.44(2) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
C2L H2L1 0.9900 . ?
C2L H2L2 0.9900 . ?
S2L O5L 1.450(9) . ?
S2L O6L 1.454(9) . ?
S2L O4L 1.464(9) . ?
S2L C4L 1.775(6) . ?
C4L C5L 1.296(16) . ?
C4L H4L1 0.9900 . ?
C4L H4L2 0.9900 . ?
C5L C6L 1.568(13) . ?
C5L H5L1 0.9900 . ?
C5L H5L2 0.9900 . ?
C6L H6L1 0.9900 . ?
C6L H6L2 0.9900 . ?
S3L O9L 1.425(12) . ?
S3L O11L 1.451(12) . ?
S3L O10L 1.472(12) . ?
S1N O1N 1.42(2) . ?
S1N O3N 1.426(19) . ?
S1N O2N 1.51(2) . ?
S1N C1N 1.76(2) . ?
C1N C2N 1.44(3) . ?
C1N H1N1 0.9900 . ?
C1N H1N2 0.9900 . ?
C2N H2N1 0.9900 . ?
C2N H2N2 0.9900 . ?
S2N O6N 1.46(2) . ?
S2N O4N 1.47(3) . ?
S2N O5N 1.48(3) . ?
S2N C4N 1.74(2) . ?
C5N C6N 1.51(3) . ?
C5N C4N 1.54(2) . ?
C5N H5N1 0.9900 . ?
C5N H5N2 0.9900 . ?
C4N H4N1 0.9900 . ?
C4N H4N2 0.9900 . ?
C6N H6N1 0.9900 . ?
C6N H6N2 0.9900 . ?
C2S O1S 1.208(9) . ?
C2S C3S 1.494(9) . ?
C2S C4S 1.495(9) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O1T C2T 1.217(10) . ?
C2T C4T 1.503(10) . ?
C2T C3S 1.68(4) . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 0.9800 . ?
C3S H3EE 0.9800 . ?
C3S H3FF 0.9800 . ?
C3S H3GG 0.9800 . ?
C3S H3HH 0.9800 . ?
C3S H3II 0.9800 . ?
C3S H3JJ 0.9800 . ?
K1 O4W 2.739(8) . ?
K1 O42W 2.802(7) . ?
K1 O7W 2.863(8) . ?
K1 O78W 2.920(9) . ?
K1 K3 3.984(3) . ?
K1' O78W 2.98(3) . ?
K1' O4W 3.12(3) . ?
K2 O19W 2.812(11) . ?
K2 O18W 2.987(12) . ?
K2' O78X 3.09(2) . ?
K2A O57W 2.859(18) . ?
K3 O4W 2.754(8) . ?
K3 O42W 2.793(7) . ?
K3 O2W 2.847(13) . ?
K4 O41W 2.766(13) . ?
K4 O1W 2.784(5) . ?
K4 O40W 2.786(8) . ?
K4 O67X 3.23(3) . ?
K4 O63W 3.317(7) . ?
K5 O26W 2.683(9) . ?
K5 O24W 2.731(10) . ?
K5 O16W 2.80(3) . ?
K5 O95W 2.82(3) . ?
K5 O16X 2.86(5) . ?
K6 O72W 2.64(2) . ?
K6 O71W 2.77(2) . ?
K6 O7X 2.91(3) . ?
K8 O40W 2.650(10) . ?
K8 O63W 3.360(8) . ?
K9 O9X 2.48(4) . ?
K9 O38W 2.766(12) . ?
K9 O55W 2.847(11) . ?
K9 O68W 2.90(2) . ?
K10 O45W 2.350(14) . ?
K10 O83W 2.739(14) . ?
K10 O26X 2.757(10) . ?
K10 O61W 2.77(2) . ?
K11 O8W 2.787(10) . ?
K11 O5W 2.794(9) . ?
K11 O1W 2.818(8) . ?
K12 O14X 2.58(4) . ?
K12 O89W 2.71(2) . ?
K12 O27X 3.34(3) . ?
K13 O32W 2.645(15) . ?
K13 O19X 3.13(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5A S2A O4A K2A -1.8(6) . . . 2_656 ?
O6A S2A O4A K2A -129.5(5) . . . 2_656 ?
C4A S2A O4A K2A 113.3(4) . . . 2_656 ?
O5A S2A O4A K2 -16.6(6) . . . 2_656 ?
O6A S2A O4A K2 -144.3(4) . . . 2_656 ?
C4A S2A O4A K2 98.5(4) . . . 2_656 ?
O6A S2A O5A K2A 130.9(5) . . . 2_656 ?
O4A S2A O5A K2A 1.8(6) . . . 2_656 ?
C4A S2A O5A K2A -111.3(4) . . . 2_656 ?
O6A S2A O5A K2 143.4(4) . . . 2_656 ?
O4A S2A O5A K2 14.3(5) . . . 2_656 ?
C4A S2A O5A K2 -98.7(3) . . . 2_656 ?
O10A S3A O11A K5 -42.3(6) . . . . ?
O9A S3A O11A K5 -170.1(5) . . . . ?
C15A S3A O11A K5 74.1(5) . . . . ?
O13A S4A O12A K5 -44.1(5) . . . . ?
O14A S4A O12A K5 -169.5(4) . . . . ?
C20A S4A O12A K5 74.7(4) . . . . ?
O1A S1A C1A C2A 176.2(10) . . . . ?
O2A S1A C1A C2A -56.1(12) . . . . ?
O3A S1A C1A C2A 63.3(12) . . . . ?
S1J C1A C2A C3A -177.0(9) . . . . ?
S1A C1A C2A C3A 82.2(12) . . . . ?
C8A O7A C3A C2A -180.0(7) . . . . ?
C1A C2A C3A O7A 159.0(10) . . . . ?
O5A S2A C4A C5A -58.4(7) . . . . ?
O6A S2A C4A C5A 61.9(8) . . . . ?
O4A S2A C4A C5A -176.5(6) . . . . ?
K2A S2A C4A C5A -117.9(6) 2_656 . . . ?
K2 S2A C4A C5A -124.3(6) 2_656 . . . ?
S2A C4A C5A C6A -176.4(5) . . . . ?
C29A O8A C6A C5A 164.9(6) . . . . ?
C4A C5A C6A O8A 61.5(8) . . . . ?
C11A N1A C7A C8A 1.5(7) . . . . ?
Fe1 N1A C7A C8A -169.9(4) . . . . ?
C3A O7A C8A C9A 12.8(9) . . . . ?
C3A O7A C8A C7A -168.1(6) . . . . ?
N1A C7A C8A O7A -179.4(4) . . . . ?
N1A C7A C8A C9A -0.1(8) . . . . ?
O7A C8A C9A C10A 176.7(6) . . . . ?
C7A C8A C9A C10A -2.4(9) . . . . ?
C8A C9A C10A C11A 3.5(9) . . . . ?
C7A N1A C11A C10A -0.4(8) . . . . ?
Fe1 N1A C11A C10A 172.3(5) . . . . ?
C7A N1A C11A C12A -177.4(5) . . . . ?
Fe1 N1A C11A C12A -4.7(6) . . . . ?
C9A C10A C11A N1A -2.2(9) . . . . ?
C9A C10A C11A C12A 174.4(6) . . . . ?
C13A N2A C12A C11A 179.1(5) . . . . ?
Fe1 N2A C12A C11A -1.0(7) . . . . ?
N1A C11A C12A N2A 3.8(8) . . . . ?
C10A C11A C12A N2A -173.1(6) . . . . ?
C12A N2A C13A C14A 116.4(6) . . . . ?
Fe1 N2A C13A C14A -63.5(6) . . . . ?
C12A N2A C13A C18A -67.1(7) . . . . ?
Fe1 N2A C13A C18A 113.1(6) . . . . ?
C18A C13A C14A C15A 1.6(9) . . . . ?
N2A C13A C14A C15A 178.2(5) . . . . ?
C13A C14A C15A C16A 1.7(10) . . . . ?
C13A C14A C15A S3A -169.0(5) . . . . ?
C13A C14A C15A S3J 167.5(9) . . . . ?
O11A S3A C15A C14A -131.3(6) . . . . ?
O10A S3A C15A C14A -8.3(8) . . . . ?
O9A S3A C15A C14A 110.1(6) . . . . ?
O11A S3A C15A C16A 57.9(7) . . . . ?
O10A S3A C15A C16A -179.2(6) . . . . ?
O9A S3A C15A C16A -60.7(6) . . . . ?
C14A C15A C16A C17A -3.8(9) . . . . ?
S3A C15A C16A C17A 167.0(5) . . . . ?
S3J C15A C16A C17A -165.4(11) . . . . ?
C14A C15A C16A C19A 178.2(6) . . . . ?
S3A C15A C16A C19A -11.0(8) . . . . ?
S3J C15A C16A C19A 16.6(14) . . . . ?
C15A C16A C17A C18A 2.9(10) . . . . ?
C19A C16A C17A C18A -179.1(6) . . . . ?
C14A C13A C18A C17A -2.5(9) . . . . ?
N2A C13A C18A C17A -179.0(6) . . . . ?
C16A C17A C18A C13A 0.2(11) . . . . ?
C17A C16A C19A C24A -86.4(9) . . . . ?
C15A C16A C19A C24A 91.5(8) . . . . ?
C17A C16A C19A C20A 95.5(8) . . . . ?
C15A C16A C19A C20A -86.6(8) . . . . ?
C24A C19A C20A C21A -3.9(9) . . . . ?
C16A C19A C20A C21A 174.2(6) . . . . ?
C24A C19A C20A S4A 170.5(5) . . . . ?
C16A C19A C20A S4A -11.3(8) . . . . ?
O12A S4A C20A C21A -129.7(5) . . . . ?
O13A S4A C20A C21A -6.2(6) . . . . ?
O14A S4A C20A C21A 111.9(5) . . . . ?
O12A S4A C20A C19A 55.7(6) . . . . ?
O13A S4A C20A C19A 179.2(5) . . . . ?
O14A S4A C20A C19A -62.7(6) . . . . ?
C19A C20A C21A C22A 4.9(9) . . . . ?
S4A C20A C21A C22A -169.8(4) . . . . ?
C20A C21A C22A C23A -1.7(9) . . . . ?
C20A C21A C22A N3A 177.3(5) . . . . ?
C25A N3A C22A C21A 119.9(6) . . . . ?
Fe2 N3A C22A C21A -59.4(6) . . . . ?
C25A N3A C22A C23A -61.2(7) . . . . ?
Fe2 N3A C22A C23A 119.5(6) . . . . ?
C21A C22A C23A C24A -2.4(10) . . . . ?
N3A C22A C23A C24A 178.7(6) . . . . ?
C22A C23A C24A C19A 3.4(11) . . . . ?
C20A C19A C24A C23A -0.2(11) . . . . ?
C16A C19A C24A C23A -178.4(6) . . . . ?
C22A N3A C25A C26A 176.0(4) . . . . ?
Fe2 N3A C25A C26A -4.6(6) . . . . ?
C30A N4A C26A C27A -0.6(7) . . . . ?
Fe2 N4A C26A C27A 173.2(4) . . . . ?
C30A N4A C26A C25A -175.2(4) . . . . ?
Fe2 N4A C26A C25A -1.4(5) . . . . ?
N3A C25A C26A N4A 4.0(7) . . . . ?
N3A C25A C26A C27A -170.5(5) . . . . ?
N4A C26A C27A C28A -0.6(8) . . . . ?
C25A C26A C27A C28A 173.5(5) . . . . ?
C26A C27A C28A C29A 0.9(8) . . . . ?
C6A O8A C29A C28A 11.8(8) . . . . ?
C6A O8A C29A C30A -166.5(5) . . . . ?
C27A C28A C29A O8A -178.1(5) . . . . ?
C27A C28A C29A C30A 0.1(8) . . . . ?
C26A N4A C30A C29A 1.7(7) . . . . ?
Fe2 N4A C30A C29A -171.1(4) . . . . ?
O8A C29A C30A N4A 177.0(5) . . . . ?
C28A C29A C30A N4A -1.4(8) . . . . ?
O1B S1B O2B K3 33.4(7) . . . 4_545 ?
O3B S1B O2B K3 161.4(5) . . . 4_545 ?
C1B S1B O2B K3 -82.5(6) . . . 4_545 ?
O5B S2B O4B K6 6.3(10) . . . 7_566 ?
O6B S2B O4B K6 -115.8(6) . . . 7_566 ?
C4B S2B O4B K6 137.6(6) . . . 7_566 ?
O4B S2B O5B K6 -6.2(10) . . . 7_566 ?
O6B S2B O5B K6 115.3(7) . . . 7_566 ?
C4B S2B O5B K6 -135.4(6) . . . 7_566 ?
O11B S3B O9B K4 -47.5(5) . . . 6_565 ?
O10B S3B O9B K4 -175.3(4) . . . 6_565 ?
C15B S3B O9B K4 69.6(4) . . . 6_565 ?
O13B S4B O12B K4 -40.2(5) . . . 6_565 ?
O14B S4B O12B K4 -167.1(4) . . . 6_565 ?
C20B S4B O12B K4 78.7(4) . . . 6_565 ?
O1B S1B C1B C2B 177.2(7) . . . . ?
O2B S1B C1B C2B -62.0(8) . . . . ?
O3B S1B C1B C2B 57.5(9) . . . . ?
K3 S1B C1B C2B -94.6(7) 4_545 . . . ?
S1B C1B C2B C3B -163.3(6) . . . . ?
C8B O7B C3B C2B 166.1(6) . . . . ?
C1H C2B C3B O7B 157.5(19) . . . . ?
C1B C2B C3B O7B 61.8(9) . . . . ?
O5B S2B C4B C5B 169.4(10) . . . . ?
O4B S2B C4B C5B 37.1(11) . . . . ?
O6B S2B C4B C5B -75.4(11) . . . . ?
K6 S2B C4B C5B 99.4(10) 7_566 . . . ?
S2H C4B C5B C6B -78.8(10) . . . . ?
S2B C4B C5B C6B -142.3(8) . . . . ?
C29B O8B C6B C5B -179.8(5) . . . . ?
C4B C5B C6B O8B -175.3(7) . . . . ?
C11B N1B C7B C8B 0.7(7) . . . . ?
Fe1 N1B C7B C8B -172.0(4) . . . . ?
C3B O7B C8B C7B -162.2(6) . . . . ?
C3B O7B C8B C9B 17.0(9) . . . . ?
N1B C7B C8B O7B 178.8(5) . . . . ?
N1B C7B C8B C9B -0.5(8) . . . . ?
O7B C8B C9B C10B -179.7(6) . . . . ?
C7B C8B C9B C10B -0.5(8) . . . . ?
C8B C9B C10B C11B 1.3(8) . . . . ?
C7B N1B C11B C10B 0.1(7) . . . . ?
Fe1 N1B C11B C10B 173.8(4) . . . . ?
C7B N1B C11B C12B -174.6(4) . . . . ?
Fe1 N1B C11B C12B -0.9(5) . . . . ?
C9B C10B C11B N1B -1.2(8) . . . . ?
C9B C10B C11B C12B 173.0(5) . . . . ?
C13B N2B C12B C11B 175.7(4) . . . . ?
Fe1 N2B C12B C11B -4.5(6) . . . . ?
N1B C11B C12B N2B 3.5(7) . . . . ?
C10B C11B C12B N2B -171.1(5) . . . . ?
C12B N2B C13B C14B 118.8(6) . . . . ?
Fe1 N2B C13B C14B -61.0(7) . . . . ?
C12B N2B C13B C18B -62.3(8) . . . . ?
Fe1 N2B C13B C18B 118.0(6) . . . . ?
C18B C13B C14B C15B -0.7(9) . . . . ?
N2B C13B C14B C15B 178.3(5) . . . . ?
C13B C14B C15B C16B 2.4(9) . . . . ?
C13B C14B C15B S3B -171.2(5) . . . . ?
O9B S3B C15B C16B 58.3(6) . . . . ?
O11B S3B C15B C16B 180.0(5) . . . . ?
O10B S3B C15B C16B -61.2(6) . . . . ?
O9B S3B C15B C14B -128.2(5) . . . . ?
O11B S3B C15B C14B -6.5(5) . . . . ?
O10B S3B C15B C14B 112.4(5) . . . . ?
C14B C15B C16B C17B -1.6(10) . . . . ?
S3B C15B C16B C17B 171.5(5) . . . . ?
C14B C15B C16B C19B 174.7(6) . . . . ?
S3B C15B C16B C19B -12.1(9) . . . . ?
C15B C16B C17B C18B -0.9(11) . . . . ?
C19B C16B C17B C18B -177.4(7) . . . . ?
C14B C13B C18B C17B -1.8(11) . . . . ?
N2B C13B C18B C17B 179.3(7) . . . . ?
C16B C17B C18B C13B 2.6(12) . . . . ?
C15B C16B C19B C20B -84.3(9) . . . . ?
C17B C16B C19B C20B 92.0(9) . . . . ?
C15B C16B C19B C24B 94.5(9) . . . . ?
C17B C16B C19B C24B -89.3(10) . . . . ?
C24B C19B C20B C21B -4.4(11) . . . . ?
C16B C19B C20B C21B 174.3(6) . . . . ?
C24B C19B C20B S4B 168.6(6) . . . . ?
C16B C19B C20B S4B -12.6(10) . . . . ?
O12B S4B C20B C19B 53.9(7) . . . . ?
O13B S4B C20B C19B 178.4(6) . . . . ?
O14B S4B C20B C19B -63.5(7) . . . . ?
K4 S4B C20B C19B 93.0(6) 6_565 . . . ?
O12B S4B C20B C21B -132.8(5) . . . . ?
O13B S4B C20B C21B -8.3(6) . . . . ?
O14B S4B C20B C21B 109.8(7) . . . . ?
K4 S4B C20B C21B -93.7(5) 6_565 . . . ?
C19B C20B C21B C22B 2.4(10) . . . . ?
S4B C20B C21B C22B -170.9(5) . . . . ?
C20B C21B C22B C23B 2.0(10) . . . . ?
C20B C21B C22B N3B -179.2(5) . . . . ?
C25B N3B C22B C21B 117.6(6) . . . . ?
Fe4 N3B C22B C21B -61.9(7) . . . . ?
C25B N3B C22B C23B -63.6(8) . . . . ?
Fe4 N3B C22B C23B 116.9(6) . . . . ?
C21B C22B C23B C24B -4.1(12) . . . . ?
N3B C22B C23B C24B 177.1(7) . . . . ?
C22B C23B C24B C19B 2.0(14) . . . . ?
C20B C19B C24B C23B 2.3(13) . . . . ?
C16B C19B C24B C23B -176.6(8) . . . . ?
C22B N3B C25B C26B -179.0(4) . . . . ?
Fe4 N3B C25B C26B 0.6(6) . . . . ?
C30B N4B C26B C27B -1.1(7) . . . . ?
Fe4 N4B C26B C27B 173.5(4) . . . . ?
C30B N4B C26B C25B -177.7(4) . . . . ?
Fe4 N4B C26B C25B -3.1(5) . . . . ?
N3B C25B C26B N4B 1.7(7) . . . . ?
N3B C25B C26B C27B -174.9(5) . . . . ?
N4B C26B C27B C28B -1.3(9) . . . . ?
C25B C26B C27B C28B 175.0(6) . . . . ?
C26B C27B C28B C29B 2.4(9) . . . . ?
C6B O8B C29B C30B -170.1(5) . . . . ?
C6B O8B C29B C28B 9.3(8) . . . . ?
C27B C28B C29B O8B 179.3(6) . . . . ?
C27B C28B C29B C30B -1.2(9) . . . . ?
C26B N4B C30B C29B 2.4(7) . . . . ?
Fe4 N4B C30B C29B -171.3(4) . . . . ?
O8B C29B C30B N4B 178.3(5) . . . . ?
C28B C29B C30B N4B -1.2(8) . . . . ?
O1C S1C O3C K2 -131.8(6) . . . 6_565 ?
O2C S1C O3C K2 -5.3(7) . . . 6_565 ?
C1C S1C O3C K2 111.0(6) . . . 6_565 ?
O10C S3C O9C K9 -38.4(5) . . . . ?
O11C S3C O9C K9 -166.5(4) . . . . ?
C15C S3C O9C K9 77.7(4) . . . . ?
O10C S3C O11C K13 -123.2(10) . . . . ?
O9C S3C O11C K13 6.2(11) . . . . ?
C15C S3C O11C K13 121.4(10) . . . . ?
O12C S4C O14C K9 -176.2(3) . . . . ?
O13C S4C O14C K9 -48.2(4) . . . . ?
C20C S4C O14C K9 67.3(4) . . . . ?
O3C S1C C1C C2C -58.4(7) . . . . ?
O1C S1C C1C C2C -178.7(7) . . . . ?
O2C S1C C1C C2C 61.8(7) . . . . ?
S1C C1C C2C C3C -177.8(5) . . . . ?
S1K C1C C2C C3C 115.9(8) . . . . ?
C8C O7C C3C C2C 164.9(5) . . . . ?
C1C C2C C3C O7C 59.2(8) . . . . ?
O5C S2C C4C C5C -65.8(10) . . . . ?
O6C S2C C4C C5C 54.4(10) . . . . ?
O4C S2C C4C C5C 172.8(8) . . . . ?
S2C C4C C5C C6C -166.5(8) . . . . ?
C29C O8C C6C C5C 160.3(7) . . . . ?
K3 O8C C6C C5C -41.9(10) 6_566 . . . ?
C4C C5C C6C O8C -57.4(12) . . . . ?
C11C N1C C7C C8C 0.8(7) . . . . ?
Fe1 N1C C7C C8C -173.0(4) . . . . ?
C3C O7C C8C C7C -164.0(5) . . . . ?
C3C O7C C8C C9C 15.5(8) . . . . ?
N1C C7C C8C O7C 177.9(5) . . . . ?
N1C C7C C8C C9C -1.7(8) . . . . ?
O7C C8C C9C C10C -178.0(5) . . . . ?
C7C C8C C9C C10C 1.5(8) . . . . ?
C8C C9C C10C C11C -0.5(8) . . . . ?
C7C N1C C11C C10C 0.2(8) . . . . ?
Fe1 N1C C11C C10C 174.8(4) . . . . ?
C7C N1C C11C C12C -174.3(4) . . . . ?
Fe1 N1C C11C C12C 0.4(6) . . . . ?
C9C C10C C11C N1C -0.3(9) . . . . ?
C9C C10C C11C C12C 173.5(5) . . . . ?
C13C N2C C12C C11C 177.3(4) . . . . ?
Fe1 N2C C12C C11C -7.5(6) . . . . ?
N1C C11C C12C N2C 4.7(7) . . . . ?
C10C C11C C12C N2C -169.6(5) . . . . ?
C12C N2C C13C C18C -80.5(7) . . . . ?
Fe1 N2C C13C C18C 105.0(6) . . . . ?
C12C N2C C13C C14C 106.2(6) . . . . ?
Fe1 N2C C13C C14C -68.2(7) . . . . ?
C18C C13C C14C C15C 5.8(10) . . . . ?
N2C C13C C14C C15C 179.2(5) . . . . ?
C13C C14C C15C C16C 1.1(10) . . . . ?
C13C C14C C15C S3C -172.0(5) . . . . ?
O10C S3C C15C C16C 174.1(6) . . . . ?
O11C S3C C15C C16C -66.3(6) . . . . ?
O9C S3C C15C C16C 52.1(7) . . . . ?
O10C S3C C15C C14C -13.0(7) . . . . ?
O11C S3C C15C C14C 106.7(6) . . . . ?
O9C S3C C15C C14C -134.9(6) . . . . ?
C14C C15C C16C C17C -5.1(10) . . . . ?
S3C C15C C16C C17C 167.7(5) . . . . ?
C14C C15C C16C C19C 179.3(6) . . . . ?
S3C C15C C16C C19C -7.9(9) . . . . ?
C15C C16C C17C C18C 2.5(10) . . . . ?
C19C C16C C17C C18C 178.2(6) . . . . ?
C14C C13C C18C C17C -8.3(10) . . . . ?
N2C C13C C18C C17C 178.4(6) . . . . ?
C16C C17C C18C C13C 4.2(11) . . . . ?
C17C C16C C19C C24C -93.7(8) . . . . ?
C15C C16C C19C C24C 81.7(8) . . . . ?
C17C C16C C19C C20C 86.7(8) . . . . ?
C15C C16C C19C C20C -97.8(7) . . . . ?
C24C C19C C20C C21C -2.1(8) . . . . ?
C16C C19C C20C C21C 177.4(5) . . . . ?
C24C C19C C20C S4C 176.1(5) . . . . ?
C16C C19C C20C S4C -4.4(8) . . . . ?
O12C S4C C20C C21C 112.5(5) . . . . ?
O13C S4C C20C C21C -7.5(6) . . . . ?
O14C S4C C20C C21C -127.5(5) . . . . ?
O12C S4C C20C C19C -65.8(5) . . . . ?
O13C S4C C20C C19C 174.2(5) . . . . ?
O14C S4C C20C C19C 54.2(6) . . . . ?
C19C C20C C21C C22C 2.1(8) . . . . ?
S4C C20C C21C C22C -176.2(4) . . . . ?
C20C C21C C22C C23C -0.3(8) . . . . ?
C20C C21C C22C N3C -176.7(5) . . . . ?
C25C N3C C22C C21C 119.7(5) . . . . ?
Fe3 N3C C22C C21C -59.5(6) . . . . ?
C25C N3C C22C C23C -56.7(7) . . . . ?
Fe3 N3C C22C C23C 124.1(5) . . . . ?
C21C C22C C23C C24C -1.4(9) . . . . ?
N3C C22C C23C C24C 174.9(5) . . . . ?
C20C C19C C24C C23C 0.3(9) . . . . ?
C16C C19C C24C C23C -179.2(6) . . . . ?
C22C C23C C24C C19C 1.4(10) . . . . ?
C22C N3C C25C C26C 175.2(4) . . . . ?
Fe3 N3C C25C C26C -5.5(6) . . . . ?
C30C N4C C26C C27C -2.0(8) . . . . ?
Fe3 N4C C26C C27C 178.7(5) . . . . ?
C30C N4C C26C C25C -178.9(4) . . . . ?
Fe3 N4C C26C C25C 1.7(5) . . . . ?
N3C C25C C26C N4C 2.5(7) . . . . ?
N3C C25C C26C C27C -174.5(5) . . . . ?
N4C C26C C27C C28C 0.7(10) . . . . ?
C25C C26C C27C C28C 177.4(6) . . . . ?
C26C C27C C28C C29C 0.1(10) . . . . ?
C6K O8C C29C C28C 10(2) . . . . ?
C6C O8C C29C C28C -167.0(8) . . . . ?
K3 O8C C29C C28C 36.0(8) 6_566 . . . ?
C6K O8C C29C C30C -169(2) . . . . ?
C6C O8C C29C C30C 13.9(10) . . . . ?
K3 O8C C29C C30C -143.1(5) 6_566 . . . ?
C27C C28C C29C O8C -178.7(6) . . . . ?
C27C C28C C29C C30C 0.4(10) . . . . ?
C26C N4C C30C C29C 2.5(7) . . . . ?
Fe3 N4C C30C C29C -178.3(4) . . . . ?
O8C C29C C30C N4C 177.3(5) . . . . ?
C28C C29C C30C N4C -1.8(9) . . . . ?
O2D S1D O1D K8 -64.9(17) . . . 6_565 ?
O3D S1D O1D K8 168.9(12) . . . 6_565 ?
C1D S1D O1D K8 53.4(15) . . . 6_565 ?
O1D S1D O2D K13 93.8(16) . . . 6_565 ?
O3D S1D O2D K13 -139.3(14) . . . 6_565 ?
C1D S1D O2D K13 -25.8(15) . . . 6_565 ?
O5D S2D O4D K6 -62(2) . . . . ?
O6D S2D O4D K6 68(2) . . . . ?
C4D S2D O4D K6 -176.4(17) . . . . ?
O10D S3D O9D K10 -42.8(7) . . . . ?
O11D S3D O9D K10 -171.1(5) . . . . ?
C15D S3D O9D K10 71.0(6) . . . . ?
K2 S3D O9D K10 -159.4(7) . . . . ?
O10D S3D O9D K2 116.6(4) . . . . ?
O11D S3D O9D K2 -11.7(4) . . . . ?
C15D S3D O9D K2 -129.6(3) . . . . ?
K10 S3D O9D K2 159.4(7) . . . . ?
O10D S3D O11D K2 -116.8(4) . . . . ?
O9D S3D O11D K2 12.5(5) . . . . ?
C15D S3D O11D K2 129.4(3) . . . . ?
K10 S3D O11D K2 3.6(6) . . . . ?
O12D S4D O13D K10 -49.9(6) . . . . ?
O14D S4D O13D K10 -176.4(5) . . . . ?
C20D S4D O13D K10 74.3(4) . . . . ?
O12D S4D O13D K12 102.3(5) . . . 4 ?
O14D S4D O13D K12 -24.1(5) . . . 4 ?
C20D S4D O13D K12 -133.5(3) . . . 4 ?
O13D S4D O14D K12 31.0(6) . . . 4 ?
O12D S4D O14D K12 -95.4(6) . . . 4 ?
C20D S4D O14D K12 147.6(4) . . . 4 ?
O2D S1D C1D C2D -168.2(10) . . . . ?
O1D S1D C1D C2D 66.0(10) . . . . ?
O3D S1D C1D C2D -52.5(11) . . . . ?
S1I C1D C2D C3D -92.5(10) . . . . ?
S1D C1D C2D C3D -53.3(11) . . . . ?
C8D O7D C3D C2D 177.9(6) . . . . ?
C1D C2D C3D O7D -171.3(7) . . . . ?
O5D S2D C4D C5D -51.4(11) . . . . ?
O6D S2D C4D C5D -173.2(11) . . . . ?
O4D S2D C4D C5D 64.5(13) . . . . ?
K6 S2D C4D C5D 62.1(13) . . . . ?
S2D C4D C5D C6D -72.6(10) . . . . ?
S2I C4D C5D C6D -48.4(12) . . . . ?
C29D O8D C6D C5D 175.6(5) . . . . ?
C4D C5D C6D O8D -171.1(6) . . . . ?
C11D N1D C7D C8D 0.8(7) . . . . ?
Fe4 N1D C7D C8D -173.3(4) . . . . ?
C3D O7D C8D C7D -167.0(5) . . . . ?
C3D O7D C8D C9D 14.0(9) . . . . ?
N1D C7D C8D O7D -178.8(5) . . . . ?
N1D C7D C8D C9D 0.2(8) . . . . ?
O7D C8D C9D C10D 178.1(5) . . . . ?
C7D C8D C9D C10D -0.9(8) . . . . ?
C8D C9D C10D C11D 0.5(8) . . . . ?
C7D N1D C11D C10D -1.1(7) . . . . ?
Fe4 N1D C11D C10D 173.9(4) . . . . ?
C7D N1D C11D C12D -176.5(4) . . . . ?
Fe4 N1D C11D C12D -1.5(5) . . . . ?
C9D C10D C11D N1D 0.4(8) . . . . ?
C9D C10D C11D C12D 175.3(5) . . . . ?
C13D N2D C12D C11D 176.0(4) . . . . ?
Fe4 N2D C12D C11D -3.4(6) . . . . ?
N1D C11D C12D N2D 3.3(7) . . . . ?
C10D C11D C12D N2D -172.0(5) . . . . ?
C12D N2D C13D C14D 121.9(6) . . . . ?
Fe4 N2D C13D C14D -58.8(6) . . . . ?
C12D N2D C13D C18D -60.4(7) . . . . ?
Fe4 N2D C13D C18D 119.0(5) . . . . ?
C18D C13D C14D C15D 0.4(9) . . . . ?
N2D C13D C14D C15D 178.1(5) . . . . ?
C13D C14D C15D C16D 2.2(9) . . . . ?
C13D C14D C15D S3I 163.5(6) . . . . ?
C13D C14D C15D S3D -171.0(5) . . . . ?
O10D S3D C15D C16D 178.3(6) . . . . ?
O9D S3D C15D C16D 57.9(7) . . . . ?
O11D S3D C15D C16D -62.7(6) . . . . ?
K2 S3D C15D C16D -5.7(7) . . . . ?
K10 S3D C15D C16D 90.0(5) . . . . ?
O10D S3D C15D C14D -8.6(6) . . . . ?
O9D S3D C15D C14D -129.0(6) . . . . ?
O11D S3D C15D C14D 110.4(5) . . . . ?
K2 S3D C15D C14D 167.4(4) . . . . ?
K10 S3D C15D C14D -96.9(5) . . . . ?
C14D C15D C16D C17D -3.6(9) . . . . ?
S3I C15D C16D C17D -160.1(7) . . . . ?
S3D C15D C16D C17D 169.3(5) . . . . ?
C14D C15D C16D C19D 175.3(6) . . . . ?
S3I C15D C16D C19D 18.8(11) . . . . ?
S3D C15D C16D C19D -11.9(9) . . . . ?
C15D C16D C17D C18D 2.6(10) . . . . ?
C19D C16D C17D C18D -176.4(6) . . . . ?
C14D C13D C18D C17D -1.4(9) . . . . ?
N2D C13D C18D C17D -179.1(6) . . . . ?
C16D C17D C18D C13D -0.1(10) . . . . ?
C17D C16D C19D C20D 86.2(8) . . . . ?
C15D C16D C19D C20D -92.7(8) . . . . ?
C17D C16D C19D C24D -92.8(8) . . . . ?
C15D C16D C19D C24D 88.3(8) . . . . ?
C24D C19D C20D C21D -2.2(9) . . . . ?
C16D C19D C20D C21D 178.7(5) . . . . ?
C24D C19D C20D S4D 173.8(5) . . . . ?
C16D C19D C20D S4D -5.3(8) . . . . ?
O13D S4D C20D C21D -141.6(6) . . . . ?
O12D S4D C20D C21D -11.7(7) . . . . ?
O14D S4D C20D C21D 112.6(6) . . . . ?
K12 S4D C20D C21D 146.4(4) 4 . . . ?
O13D S4D C20D C19D 42.3(7) . . . . ?
O12D S4D C20D C19D 172.1(6) . . . . ?
O14D S4D C20D C19D -63.6(7) . . . . ?
K12 S4D C20D C19D -29.7(7) 4 . . . ?
C19D C20D C21D C22D 2.6(9) . . . . ?
S4D C20D C21D C22D -173.6(5) . . . . ?
C20D C21D C22D C23D -0.2(9) . . . . ?
C20D C21D C22D N3D -179.5(5) . . . . ?
C25D N3D C22D C21D 121.4(6) . . . . ?
Fe2 N3D C22D C21D -59.7(6) . . . . ?
C25D N3D C22D C23D -57.9(7) . . . . ?
Fe2 N3D C22D C23D 121.0(5) . . . . ?
C21D C22D C23D C24D -2.3(9) . . . . ?
N3D C22D C23D C24D 177.0(5) . . . . ?
C22D C23D C24D C19D 2.6(10) . . . . ?
C22D C23D C24D K2' -103.5(6) . . . . ?
C20D C19D C24D C23D -0.3(9) . . . . ?
C16D C19D C24D C23D 178.8(6) . . . . ?
C20D C19D C24D K2' 92.1(6) . . . . ?
C16D C19D C24D K2' -88.8(6) . . . . ?
C22D N3D C25D C26D -178.7(5) . . . . ?
Fe2 N3D C25D C26D 2.2(6) . . . . ?
C30D N4D C26D C27D -1.1(7) . . . . ?
Fe2 N4D C26D C27D 171.6(4) . . . . ?
C30D N4D C26D C25D -180.0(4) . . . . ?
Fe2 N4D C26D C25D -7.4(6) . . . . ?
N3D C25D C26D N4D 3.4(7) . . . . ?
N3D C25D C26D C27D -175.5(5) . . . . ?
N4D C26D C27D C28D 0.4(8) . . . . ?
C25D C26D C27D C28D 179.2(5) . . . . ?
C26D C27D C28D C29D 1.5(8) . . . . ?
C6D O8D C29D C28D 17.3(8) . . . . ?
C6D O8D C29D C30D -162.3(5) . . . . ?
C27D C28D C29D O8D 177.8(5) . . . . ?
C27D C28D C29D C30D -2.6(8) . . . . ?
C26D N4D C30D C29D -0.1(7) . . . . ?
Fe2 N4D C30D C29D -171.6(4) . . . . ?
O8D C29D C30D N4D -178.4(4) . . . . ?
C28D C29D C30D N4D 2.0(8) . . . . ?
O2E S1E C1E C2E 57(2) . . . . ?
O3E S1E C1E C2E -179.0(18) . . . . ?
O1E S1E C1E C2E -61(2) . . . . ?
S1E C1E C2E C3E 177.1(13) . . . . ?
C8E O7E C3E C2L 76.8(12) . . . . ?
C8E O7E C3E C2E 152.8(9) . . . . ?
C1E C2E C3E O7E 58.7(18) . . . . ?
O5E S2E C4E C5E -59.2(15) . . . . ?
O6E S2E C4E C5E 61.9(14) . . . . ?
O4E S2E C4E C5E -178.1(13) . . . . ?
S2E C4E C5E C6E 173.0(10) . . . . ?
C29E O8E C6E C5E 179.8(9) . . . . ?
C4E C5E C6E O8E 81.0(15) . . . . ?
C11E N1E C7E C8E 1.3(7) . . . . ?
Fe4 N1E C7E C8E -173.4(4) . . . . ?
C3E O7E C8E C9E 13.3(10) . . . . ?
C3E O7E C8E C7E -166.9(6) . . . . ?
N1E C7E C8E O7E 178.1(5) . . . . ?
N1E C7E C8E C9E -2.1(8) . . . . ?
O7E C8E C9E C10E -178.4(6) . . . . ?
C7E C8E C9E C10E 1.8(8) . . . . ?
C8E C9E C10E C11E -0.7(8) . . . . ?
C7E N1E C11E C10E -0.1(7) . . . . ?
Fe4 N1E C11E C10E 175.3(4) . . . . ?
C7E N1E C11E C12E -176.2(4) . . . . ?
Fe4 N1E C11E C12E -0.8(5) . . . . ?
C9E C10E C11E N1E -0.1(8) . . . . ?
C9E C10E C11E C12E 175.6(5) . . . . ?
C13E N2E C12E C11E 178.8(4) . . . . ?
Fe4 N2E C12E C11E -5.3(6) . . . . ?
N1E C11E C12E N2E 4.1(6) . . . . ?
C10E C11E C12E N2E -172.0(5) . . . . ?
C12E N2E C13E C14E 99.4(6) . . . . ?
Fe4 N2E C13E C14E -76.0(6) . . . . ?
C12E N2E C13E C18E -83.2(7) . . . . ?
Fe4 N2E C13E C18E 101.5(6) . . . . ?
C18E C13E C14E C15E 1.4(10) . . . . ?
N2E C13E C14E C15E 178.9(6) . . . . ?
C13E C14E C15E C16E 2.7(10) . . . . ?
C13E C14E C15E S3E -177.4(6) . . . . ?
C13E C14E C15E S3L -176.1(5) . . . . ?
O10E S3E C15E C16E 39.3(9) . . . . ?
O11E S3E C15E C16E -84.7(7) . . . . ?
O9E S3E C15E C16E 156.1(6) . . . . ?
O10E S3E C15E C14E -140.6(7) . . . . ?
O11E S3E C15E C14E 95.4(7) . . . . ?
O9E S3E C15E C14E -23.8(8) . . . . ?
C14E C15E C16E C17E -5.9(10) . . . . ?
S3E C15E C16E C17E 174.3(6) . . . . ?
S3L C15E C16E C17E 172.7(6) . . . . ?
C14E C15E C16E C19E 179.2(6) . . . . ?
S3E C15E C16E C19E -0.7(9) . . . . ?
S3L C15E C16E C19E -2.2(10) . . . . ?
C15E C16E C17E C18E 5.3(11) . . . . ?
C19E C16E C17E C18E -179.5(7) . . . . ?
C14E C13E C18E C17E -2.0(10) . . . . ?
N2E C13E C18E C17E -179.4(6) . . . . ?
C16E C17E C18E C13E -1.4(12) . . . . ?
C15E C16E C19E C20E -93.7(8) . . . . ?
C17E C16E C19E C20E 91.4(8) . . . . ?
C15E C16E C19E C24E 81.5(8) . . . . ?
C17E C16E C19E C24E -93.4(8) . . . . ?
C24E C19E C20E C21E 3.3(10) . . . . ?
C16E C19E C20E C21E 178.5(6) . . . . ?
C24E C19E C20E S4E 175.4(5) . . . . ?
C16E C19E C20E S4E -9.4(9) . . . . ?
O12E S4E C20E C21E -147.3(6) . . . . ?
O13E S4E C20E C21E -33.9(7) . . . . ?
O14E S4E C20E C21E 89.7(7) . . . . ?
O12E S4E C20E C19E 40.4(7) . . . . ?
O13E S4E C20E C19E 153.8(7) . . . . ?
O14E S4E C20E C19E -82.6(7) . . . . ?
C19E C20E C21E C22E 0.1(10) . . . . ?
S4E C20E C21E C22E -172.4(5) . . . . ?
C20E C21E C22E C23E -1.5(9) . . . . ?
C20E C21E C22E N3E -176.2(5) . . . . ?
C25E N3E C22E C21E 117.9(6) . . . . ?
Fe3 N3E C22E C21E -57.2(7) . . . . ?
C25E N3E C22E C23E -56.8(7) . . . . ?
Fe3 N3E C22E C23E 128.1(5) . . . . ?
C21E C22E C23E C24E -0.6(9) . . . . ?
N3E C22E C23E C24E 174.2(6) . . . . ?
C22E C23E C24E C19E 4.1(11) . . . . ?
C20E C19E C24E C23E -5.4(11) . . . . ?
C16E C19E C24E C23E 179.2(6) . . . . ?
C22E N3E C25E C26E 179.9(5) . . . . ?
Fe3 N3E C25E C26E -4.1(7) . . . . ?
C30E N4E C26E C27E 0.6(9) . . . . ?
Fe3 N4E C26E C27E 178.9(5) . . . . ?
C30E N4E C26E C25E -176.4(5) . . . . ?
Fe3 N4E C26E C25E 2.0(6) . . . . ?
N3E C25E C26E N4E 1.5(8) . . . . ?
N3E C25E C26E C27E -175.4(6) . . . . ?
N4E C26E C27E C28E 0.3(11) . . . . ?
C25E C26E C27E C28E 176.9(7) . . . . ?
C26E C27E C28E C29E -1.7(13) . . . . ?
C6E O8E C29E C28E -13.0(14) . . . . ?
C6L O8E C29E C28E 17.5(15) . . . . ?
C6E O8E C29E C30E 166.9(10) . . . . ?
C6L O8E C29E C30E -162.6(10) . . . . ?
C27E C28E C29E O8E -177.9(8) . . . . ?
C27E C28E C29E C30E 2.2(13) . . . . ?
C26E N4E C30E C29E 0.0(9) . . . . ?
Fe3 N4E C30E C29E -178.1(5) . . . . ?
O8E C29E C30E N4E 178.7(7) . . . . ?
C28E C29E C30E N4E -1.4(12) . . . . ?
O3F S1F O2F K8 -114.2(8) . . . 2_656 ?
O1F S1F O2F K8 11.0(10) . . . 2_656 ?
C1F S1F O2F K8 125.8(7) . . . 2_656 ?
O4F S2F O5F K1 159.4(10) . . . 2 ?
O6F S2F O5F K1 -76.6(12) . . . 2 ?
C4F S2F O5F K1 40.5(14) . . . 2 ?
K3 S2F O5F K1 -70.2(11) 2 . . 2 ?
O4F S2F O5F K3 -130.4(5) . . . 2 ?
O6F S2F O5F K3 -6.4(6) . . . 2 ?
C4F S2F O5F K3 110.8(5) . . . 2 ?
O5F S2F O6F K3 8.5(8) . . . 2 ?
O4F S2F O6F K3 134.9(6) . . . 2 ?
C4F S2F O6F K3 -111.3(7) . . . 2 ?
O11F S3F O10F K11 10.3(7) . . . . ?
O9F S3F O10F K11 -115.6(6) . . . . ?
C15F S3F O10F K11 128.4(3) . . . . ?
K4 S3F O10F K11 -33.4(6) . . . . ?
O10F S3F O11F K4 -110.0(8) . . . . ?
O9F S3F O11F K4 17.0(10) . . . . ?
C15F S3F O11F K4 138.1(5) . . . . ?
K11 S3F O11F K4 -99.6(7) . . . . ?
O10F S3F O11F K11 -10.4(7) . . . . ?
O9F S3F O11F K11 116.6(6) . . . . ?
C15F S3F O11F K11 -122.2(3) . . . . ?
K4 S3F O11F K11 99.6(7) . . . . ?
O13F S4F O12F K8 -1.7(6) . . . . ?
O14F S4F O12F K8 -132.6(4) . . . . ?
C20F S4F O12F K8 113.5(3) . . . . ?
O14F S4F O13F K8 130.5(5) . . . . ?
O12F S4F O13F K8 1.7(6) . . . . ?
C20F S4F O13F K8 -114.2(3) . . . . ?
O13F S4F O14F K13 -125.1(7) . . . . ?
O12F S4F O14F K13 3.5(7) . . . . ?
C20F S4F O14F K13 119.0(5) . . . . ?
K8 S4F O14F K13 -60.2(10) . . . . ?
O3F S1F C1F C2F 59.2(10) . . . . ?
O1F S1F C1F C2F -62.2(9) . . . . ?
O2F S1F C1F C2F -178.6(8) . . . . ?
K8 S1F C1F C2F -146.8(6) 2_656 . . . ?
S1F C1F C2F C3F -177.0(6) . . . . ?
C8F O7F C3F C2F 160.0(6) . . . . ?
C8F O7F C3F C2N -163.4(10) . . . . ?
C1F C2F C3F O7F 56.6(9) . . . . ?
O5F S2F C4F C5F 61.0(14) . . . . ?
O4F S2F C4F C5F -61.5(14) . . . . ?
O6F S2F C4F C5F -176.4(12) . . . . ?
K3 S2F C4F C5F 137.2(10) 2 . . . ?
S2F C4F C5F C6F 168.0(11) . . . . ?
C29F O8F C6F C5F -161.3(10) . . . . ?
C4F C5F C6F O8F 64.0(16) . . . . ?
C11F N1F C7F C8F 0.3(7) . . . . ?
Fe2 N1F C7F C8F -174.5(4) . . . . ?
C3F O7F C8F C9F 13.3(9) . . . . ?
C3F O7F C8F C7F -165.8(6) . . . . ?
N1F C7F C8F O7F 178.5(5) . . . . ?
N1F C7F C8F C9F -0.6(8) . . . . ?
O7F C8F C9F C10F -178.9(5) . . . . ?
C7F C8F C9F C10F 0.1(8) . . . . ?
C8F C9F C10F C11F 0.6(8) . . . . ?
C7F N1F C11F C10F 0.5(7) . . . . ?
Fe2 N1F C11F C10F 176.0(4) . . . . ?
C7F N1F C11F C12F -175.6(4) . . . . ?
Fe2 N1F C11F C12F -0.1(5) . . . . ?
C9F C10F C11F N1F -1.0(8) . . . . ?
C9F C10F C11F C12F 174.7(5) . . . . ?
C13F N2F C12F C11F 178.1(4) . . . . ?
Fe2 N2F C12F C11F -7.6(6) . . . . ?
N1F C11F C12F N2F 5.1(7) . . . . ?
C10F C11F C12F N2F -170.8(5) . . . . ?
C12F N2F C13F C14F 90.4(6) . . . . ?
Fe2 N2F C13F C14F -83.1(6) . . . . ?
C12F N2F C13F C18F -91.0(7) . . . . ?
Fe2 N2F C13F C18F 95.5(6) . . . . ?
C18F C13F C14F C15F 1.3(9) . . . . ?
N2F C13F C14F C15F 179.9(5) . . . . ?
C13F C14F C15F C16F 1.0(9) . . . . ?
C13F C14F C15F S3F -177.2(5) . . . . ?
O10F S3F C15F C14F 104.8(7) . . . . ?
O9G S3F C15F C14F -106.1(6) . . . . ?
O10N S3F C15F C14F -171.0(11) . . . . ?
O10G S3F C15F C14F 17.9(7) . . . . ?
O11F S3F C15F C14F -135.8(8) . . . . ?
O9N S3F C15F C14F 63.4(11) . . . . ?
O11G S3F C15F C14F 132.8(6) . . . . ?
O9F S3F C15F C14F -13.7(9) . . . . ?
O11N S3F C15F C14F -49.8(10) . . . . ?
K4 S3F C15F C14F -98.0(5) . . . . ?
K11 S3F C15F C14F 160.9(4) . . . . ?
O10F S3F C15F C16F -73.3(8) . . . . ?
O9G S3F C15F C16F 75.8(7) . . . . ?
O10N S3F C15F C16F 10.9(11) . . . . ?
O10G S3F C15F C16F -160.2(6) . . . . ?
O11F S3F C15F C16F 46.1(8) . . . . ?
O9N S3F C15F C16F -114.7(11) . . . . ?
O11G S3F C15F C16F -45.3(7) . . . . ?
O9F S3F C15F C16F 168.2(8) . . . . ?
O11N S3F C15F C16F 132.1(10) . . . . ?
K4 S3F C15F C16F 83.8(6) . . . . ?
K11 S3F C15F C16F -17.2(6) . . . . ?
C14F C15F C16F C17F -0.8(9) . . . . ?
S3F C15F C16F C17F 177.2(5) . . . . ?
C14F C15F C16F C19F 177.3(6) . . . . ?
S3F C15F C16F C19F -4.7(9) . . . . ?
C15F C16F C17F C18F -1.6(11) . . . . ?
C19F C16F C17F C18F -179.8(6) . . . . ?
C14F C13F C18F C17F -3.6(10) . . . . ?
N2F C13F C18F C17F 177.8(6) . . . . ?
C16F C17F C18F C13F 3.8(11) . . . . ?
C17F C16F C19F C24F -87.2(8) . . . . ?
C15F C16F C19F C24F 94.8(7) . . . . ?
C17F C16F C19F C20F 94.6(8) . . . . ?
C15F C16F C19F C20F -83.4(8) . . . . ?
C24F C19F C20F C21F -2.4(8) . . . . ?
C16F C19F C20F C21F 175.8(5) . . . . ?
C24F C19F C20F S4F 172.0(4) . . . . ?
C16F C19F C20F S4F -9.8(8) . . . . ?
O13F S4F C20F C21F -80.0(7) . . . . ?
O13G S4F C20F C21F 93.4(9) . . . . ?
O14F S4F C20F C21F 42.7(7) . . . . ?
O12G S4F C20F C21F -140.0(9) . . . . ?
O12F S4F C20F C21F 161.3(6) . . . . ?
O14G S4F C20F C21F -24.5(9) . . . . ?
K8 S4F C20F C21F -137.9(4) . . . . ?
O13F S4F C20F C19F 105.5(7) . . . . ?
O13G S4F C20F C19F -81.2(9) . . . . ?
O14F S4F C20F C19F -131.9(7) . . . . ?
O12G S4F C20F C19F 45.5(10) . . . . ?
O12F S4F C20F C19F -13.3(7) . . . . ?
O14G S4F C20F C19F 160.9(9) . . . . ?
K8 S4F C20F C19F 47.5(5) . . . . ?
C19F C20F C21F C22F 2.2(8) . . . . ?
S4F C20F C21F C22F -172.4(4) . . . . ?
C20F C21F C22F C23F -0.2(8) . . . . ?
C20F C21F C22F N3F -178.0(4) . . . . ?
C25F N3F C22F C21F 122.2(5) . . . . ?
Fe3 N3F C22F C21F -55.6(6) . . . . ?
C25F N3F C22F C23F -55.6(6) . . . . ?
Fe3 N3F C22F C23F 126.7(5) . . . . ?
C21F C22F C23F C24F -1.5(8) . . . . ?
N3F C22F C23F C24F 176.3(5) . . . . ?
C20F C19F C24F C23F 0.7(9) . . . . ?
C16F C19F C24F C23F -177.7(5) . . . . ?
C22F C23F C24F C19F 1.2(9) . . . . ?
C22F N3F C25F C26F 176.4(5) . . . . ?
Fe3 N3F C25F C26F -5.5(6) . . . . ?
C30F N4F C26F C27F -1.6(9) . . . . ?
Fe3 N4F C26F C27F 173.6(6) . . . . ?
C30F N4F C26F C25F -175.4(5) . . . . ?
Fe3 N4F C26F C25F -0.1(6) . . . . ?
N3F C25F C26F N4F 3.8(8) . . . . ?
N3F C25F C26F C27F -169.9(7) . . . . ?
N4F C26F C27F C28F 2.0(13) . . . . ?
C25F C26F C27F C28F 175.2(8) . . . . ?
C26F C27F C28F C29F -4.0(15) . . . . ?
C6N O8F C29F C28F 6(2) . . . . ?
C6F O8F C29F C28F 6.0(15) . . . . ?
C6N O8F C29F C30F -175.8(18) . . . . ?
C6F O8F C29F C30F -175.8(9) . . . . ?
C27F C28F C29F O8F -176.4(9) . . . . ?
C27F C28F C29F C30F 5.5(15) . . . . ?
C26F N4F C30F C29F 3.2(9) . . . . ?
Fe3 N4F C30F C29F -171.2(6) . . . . ?
O8F C29F C30F N4F 176.4(7) . . . . ?
C28F C29F C30F N4F -5.4(13) . . . . ?
O9N S3F O10N K11 -4(2) . . . . ?
O11N S3F O10N K11 115.1(17) . . . . ?
C15F S3F O10N K11 -125.3(14) . . . . ?
K4 S3F O10N K11 104.2(17) . . . . ?
O9N S3F O10N K4 -108.4(10) . . . . ?
O11N S3F O10N K4 10.8(11) . . . . ?
C15F S3F O10N K4 130.5(4) . . . . ?
K11 S3F O10N K4 -104.2(17) . . . . ?
O10N S3F O11N K4 -12.5(13) . . . . ?
O9N S3F O11N K4 110.9(10) . . . . ?
C15F S3F O11N K4 -137.1(6) . . . . ?
K11 S3F O11N K4 15.6(12) . . . . ?
O10G S3F O9G K4 55.9(9) . . . . ?
O11G S3F O9G K4 -77.6(9) . . . . ?
C15F S3F O9G K4 170.0(6) . . . . ?
K11 S3F O9G K4 -62.5(7) . . . . ?
O9G S3F O11G K11 27.3(9) . . . . ?
O10G S3F O11G K11 -110.1(7) . . . . ?
C15F S3F O11G K11 138.9(6) . . . . ?
K4 S3F O11G K11 -7.3(8) . . . . ?
C5B C4B S2H O5H 73.1(14) . . . . ?
C5B C4B S2H O6H -161.9(13) . . . . ?
C5B C4B S2H O4H -40.5(14) . . . . ?
C2D C1D S1I O2I -176.7(12) . . . . ?
C2D C1D S1I O1I -45.7(13) . . . . ?
C2D C1D S1I O3I 65.5(12) . . . . ?
C5D C4D S2I O6I 63.8(16) . . . . ?
C5D C4D S2I O5I -174.7(18) . . . . ?
C5D C4D S2I O4I -54.8(17) . . . . ?
C5D C4D S2I K12 166.7(8) . . . 7_556 ?
O6I S2I O5I K12 80(4) . . . 7_556 ?
O4I S2I O5I K12 -157(3) . . . 7_556 ?
C4D S2I O5I K12 -41(4) . . . 7_556 ?
C16D C15D S3I O11I 103.9(15) . . . . ?
C14D C15D S3I O11I -55.1(14) . . . . ?
C16D C15D S3I O9I -20.4(17) . . . . ?
C14D C15D S3I O9I -179.4(16) . . . . ?
C16D C15D S3I O10I -136.5(15) . . . . ?
C14D C15D S3I O10I 64.5(15) . . . . ?
O11I S3I O9I K2' 149.8(18) . . . . ?
O10I S3I O9I K2' 24(3) . . . . ?
C15D S3I O9I K2' -86(2) . . . . ?
C2A C1A S1J O1J -54.2(13) . . . . ?
C2A C1A S1J O3J 70.2(13) . . . . ?
C2A C1A S1J O2J -173.9(13) . . . . ?
C2A C1A S1J K12 129.1(9) . . . . ?
O1J S1J O2J K12 126.7(10) . . . . ?
O3J S1J O2J K12 -0.7(12) . . . . ?
C1A S1J O2J K12 -117.9(8) . . . . ?
O1J S1J O3J K12 -127.2(10) . . . . ?
O2J S1J O3J K12 0.7(12) . . . . ?
C1A S1J O3J K12 111.2(8) . . . . ?
K5 O11A S3J O10J -147.9(18) . . . . ?
K5 O11A S3J O9J -21.1(18) . . . . ?
K5 O11A S3J C15A 113.3(11) . . . . ?
C14A C15A S3J O11A -166.4(11) . . . . ?
C16A C15A S3J O11A -3(2) . . . . ?
C14A C15A S3J O10J 81.1(19) . . . . ?
C16A C15A S3J O10J -115.4(17) . . . . ?
C14A C15A S3J O9J -32.0(18) . . . . ?
C16A C15A S3J O9J 131.5(15) . . . . ?
C14A C15A S3J K5 -100.6(6) . . . . ?
C16A C15A S3J K5 62.9(13) . . . . ?
O11A S3J O9J K5 21.2(18) . . . . ?
O10J S3J O9J K5 149(2) . . . . ?
C15A S3J O9J K5 -109.2(12) . . . . ?
O5K S2K C4K C5K 63(2) . . . . ?
O6K S2K C4K C5K 179(2) . . . . ?
O4K S2K C4K C5K -53(2) . . . . ?
S2K C4K C5K C6K 83(3) . . . . ?
C29C O8C C6K C5K 162.8(15) . . . . ?
C4K C5K C6K O8C 58(3) . . . . ?
C2C C1C S1K O2K 51.2(17) . . . . ?
C2C C1C S1K O1K -70.0(18) . . . . ?
C2C C1C S1K O3K 170.4(16) . . . . ?
O1K S1K O2K K2' 36(9) . . . 6_565 ?
O3K S1K O2K K2' 165(8) . . . 6_565 ?
C1C S1K O2K K2' -80(8) . . . 6_565 ?
C3B C2B C1H S1H -25(5) . . . . ?
O2H S1H C1H C2B 19(6) . . . . ?
O1H S1H C1H C2B 138(5) . . . . ?
O3H S1H C1H C2B -103(5) . . . . ?
O2L S1L C1L C2L 172(2) . . . . ?
O3L S1L C1L C2L -71(2) . . . . ?
O1L S1L C1L C2L 37(3) . . . . ?
O7E C3E C2L C1L -179.6(12) . . . . ?
S1L C1L C2L C3E 160.9(14) . . . . ?
O5L S2L C4L C5L 5(3) . . . . ?
O6L S2L C4L C5L -116(3) . . . . ?
O4L S2L C4L C5L 124(3) . . . . ?
S2L C4L C5L C6L 118(2) . . . . ?
C29E O8E C6L C5L -125(2) . . . . ?
C4L C5L C6L O8E -103(3) . . . . ?
C16E C15E S3L O9L -158.1(14) . . . . ?
C14E C15E S3L O9L 20.6(15) . . . . ?
C16E C15E S3L O11L -19.7(16) . . . . ?
C14E C15E S3L O11L 159.0(14) . . . . ?
C16E C15E S3L O10L 90.4(12) . . . . ?
C14E C15E S3L O10L -90.9(12) . . . . ?
O1N S1N C1N C2N -48(3) . . . . ?
O3N S1N C1N C2N 178(2) . . . . ?
O2N S1N C1N C2N 65(3) . . . . ?
S1N C1N C2N C3F 178.3(15) . . . . ?
O7F C3F C2N C1N 167.7(18) . . . . ?
C6N C5N C4N S2N 58(3) . . . . ?
O6N S2N C4N C5N -18(4) . . . . ?
O4N S2N C4N C5N 109(3) . . . . ?
O5N S2N C4N C5N -147(3) . . . . ?
C29F O8F C6N C5N 170.3(14) . . . . ?
C4N C5N C6N O8F -179.7(18) . . . . ?
