#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:40:28 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303529 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/49/7134941.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_7134941
loop_
_publ_author_name
'Groth, Lucie J.'
'Bockfeld, Dirk'
'Tamm, Matthias'
_publ_section_title
;
 Heavy alkali metal complexes of N-heterocyclic carbenes.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15806
_journal_page_last               15809
_journal_paper_doi               10.1039/d5cc04534g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C57 H59 B Cs F15 N2 O3'
_chemical_formula_sum            'C57 H59 B Cs F15 N2 O3'
_chemical_formula_weight         1248.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-06 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4071(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7357(4)
_cell_length_b                   15.5295(2)
_cell_length_c                   36.8929(6)
_cell_measurement_reflns_used    170926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.9780
_cell_measurement_theta_min      2.3200
_cell_volume                     11303.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_publication_material
'OLEX2 v1.3 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT 2018/2 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            378765
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.079
_diffrn_reflns_theta_min         2.015
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1957
_refine_ls_number_reflns         42487
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+13.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32608
_reflns_number_total             42487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04534g2.cif
_cod_data_source_block           lgr10db
_cod_depositor_comments
'Adding full bibliography for 7134934--7134942.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134941
_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   0.812
_shelx_estimated_absorpt_t_max   0.902
_oxdiff_exptl_absorpt_empirical_full_min 0.847
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cs1 Cs 0.20671(9) 0.83209(9) 0.59881(4) 0.0527(4) Uani 0.530(5) 1 d . U P A 7
Cs1B Cs 0.21378(5) 0.83330(8) 0.59718(4) 0.02515(18) Uani 0.470(5) 1 d . U P A 8
F1 F 0.08500(7) 0.32410(9) 0.57073(4) 0.0355(3) Uani 1 1 d . . . . .
F2 F 0.06560(8) 0.30480(10) 0.50076(4) 0.0423(3) Uani 1 1 d . . . . .
F3 F 0.15746(10) 0.36475(11) 0.45287(4) 0.0470(4) Uani 1 1 d . . . . .
F4 F 0.27363(9) 0.44017(11) 0.47847(4) 0.0449(4) Uani 1 1 d . . . . .
F5 F 0.29723(6) 0.45673(8) 0.54891(3) 0.0263(2) Uani 1 1 d . . . . .
F6 F 0.3391(5) 0.4663(6) 0.6577(2) 0.0307(11) Uani 0.608(10) 1 d . U P B 1
F7 F 0.4642(2) 0.4143(4) 0.65448(13) 0.0526(11) Uani 0.608(10) 1 d . U P B 1
F8 F 0.4997(3) 0.2848(5) 0.60927(12) 0.0769(19) Uani 0.608(10) 1 d . U P B 1
F9 F 0.4016(4) 0.2063(5) 0.56700(11) 0.079(2) Uani 0.608(10) 1 d . U P B 1
F10 F 0.2736(3) 0.2534(3) 0.57155(13) 0.0499(13) Uani 0.608(10) 1 d . U P B 1
F11 F 0.0702(2) 0.4427(3) 0.62131(12) 0.0272(7) Uani 0.641(11) 1 d . U P B 3
F12 F -0.01520(18) 0.3671(3) 0.66531(12) 0.0486(10) Uani 0.641(11) 1 d . U P B 3
F13 F 0.0209(3) 0.2201(3) 0.70143(10) 0.0556(12) Uani 0.641(11) 1 d . U P B 3
F14 F 0.1458(3) 0.1515(2) 0.69157(9) 0.0451(10) Uani 0.641(11) 1 d . U P B 3
F15 F 0.2330(2) 0.2257(3) 0.64921(10) 0.0264(7) Uani 0.641(11) 1 d . U P B 3
F6B F 0.3406(6) 0.4513(7) 0.6499(3) 0.0231(16) Uani 0.392(10) 1 d . U P B 2
F7B F 0.4607(2) 0.3775(5) 0.64536(19) 0.0372(14) Uani 0.392(10) 1 d . U P B 2
F8B F 0.4783(3) 0.2354(5) 0.60351(16) 0.0446(17) Uani 0.392(10) 1 d . U P B 2
F9B F 0.3689(3) 0.1653(4) 0.56687(11) 0.0404(16) Uani 0.392(10) 1 d . U P B 2
F10B F 0.2469(3) 0.2341(4) 0.57315(14) 0.0233(10) Uani 0.392(10) 1 d . U P B 2
F11B F 0.0793(5) 0.4264(6) 0.6328(3) 0.045(2) Uani 0.359(11) 1 d . U P B 4
F12B F 0.0048(6) 0.3320(7) 0.6764(3) 0.070(3) Uani 0.359(11) 1 d . U P B 4
F13B F 0.0543(7) 0.1822(7) 0.70454(18) 0.069(3) Uani 0.359(11) 1 d . U P B 4
F14B F 0.1812(7) 0.1309(6) 0.6872(2) 0.069(3) Uani 0.359(11) 1 d . U P B 4
F15B F 0.2569(5) 0.2208(6) 0.6443(3) 0.0433(18) Uani 0.359(11) 1 d . U P B 4
O1 O 0.15307(13) 0.89852(16) 0.66819(6) 0.0607(6) Uani 1 1 d . . . . .
O2 O 0.31231(14) 0.96121(18) 0.62819(9) 0.0736(8) Uani 1 1 d . . . . .
O3 O 0.1033(3) 0.9584(3) 0.56763(16) 0.0590(13) Uani 0.530(5) 1 d . U P A 7
O3B O 0.1215(3) 0.9793(4) 0.58129(16) 0.0504(13) Uani 0.470(5) 1 d . U P A 8
N1 N 0.21263(7) 0.57958(9) 0.61329(4) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.19612(8) 0.59560(10) 0.66952(4) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.20453(10) 0.64278(12) 0.63896(5) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.20889(8) 0.49458(11) 0.62697(5) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.19844(9) 0.50793(11) 0.66297(5) 0.0193(3) Uani 1 1 d . . . . .
H3 H 0.193551 0.464091 0.680676 0.023 Uiso 1 1 calc R U . . .
C4 C 0.22656(10) 0.60927(12) 0.57701(5) 0.0212(3) Uani 1 1 d . . . . .
C5 C 0.17238(12) 0.62158(14) 0.55214(6) 0.0304(4) Uani 1 1 d . . . . .
C6 C 0.18798(17) 0.65858(16) 0.51845(6) 0.0435(6) Uani 1 1 d . . . . .
H6 H 0.152575 0.667261 0.500914 0.052 Uiso 1 1 calc R U . . .
C7 C 0.25244(17) 0.68229(17) 0.51028(6) 0.0462(7) Uani 1 1 d . . . . .
H7 H 0.261236 0.707484 0.487405 0.055 Uiso 1 1 calc R U . . .
C8 C 0.30515(15) 0.66969(15) 0.53530(6) 0.0368(5) Uani 1 1 d . . . . .
H8 H 0.349880 0.686232 0.529375 0.044 Uiso 1 1 calc R U . A 8
C9 C 0.29317(11) 0.63291(13) 0.56915(5) 0.0251(4) Uani 1 1 d . . . . .
C10 C 0.10017(13) 0.60062(17) 0.56161(7) 0.0398(6) Uani 1 1 d . . . . .
H10 H 0.101727 0.556545 0.581373 0.048 Uiso 1 1 calc R U . . .
C11 C 0.05866(15) 0.56299(18) 0.52981(9) 0.0540(8) Uani 1 1 d . . . . .
H11A H 0.049675 0.608074 0.511737 0.081 Uiso 1 1 calc R U . . .
H11B H 0.015606 0.540719 0.538600 0.081 Uiso 1 1 calc R U . . .
H11C H 0.084123 0.516080 0.518729 0.081 Uiso 1 1 calc R U . . .
C12 C 0.06468(16) 0.6804(2) 0.57621(10) 0.0600(9) Uani 1 1 d . . . . .
H12A H 0.090994 0.703572 0.596861 0.090 Uiso 1 1 calc R U . A 7
H12B H 0.019232 0.664679 0.584052 0.090 Uiso 1 1 calc R U . A 7
H12C H 0.061045 0.724051 0.557087 0.090 Uiso 1 1 calc R U . A 7
C13 C 0.35196(11) 0.62079(14) 0.59601(6) 0.0278(4) Uani 1 1 d . . . . .
H13 H 0.336504 0.580690 0.615338 0.033 Uiso 1 1 calc R U . . .
C14 C 0.41423(13) 0.5804(2) 0.57893(9) 0.0495(7) Uani 1 1 d . . . . .
H14A H 0.401241 0.526388 0.566917 0.074 Uiso 1 1 calc R U . . .
H14B H 0.448724 0.568750 0.597853 0.074 Uiso 1 1 calc R U . . .
H14C H 0.432638 0.620232 0.561063 0.074 Uiso 1 1 calc R U . . .
C15 C 0.37134(15) 0.70593(18) 0.61432(7) 0.0426(6) Uani 1 1 d . . . . .
H15A H 0.332653 0.727895 0.627665 0.064 Uiso 1 1 calc R U . A 7
H15B H 0.384017 0.747909 0.595841 0.064 Uiso 1 1 calc R U . A 7
H15C H 0.409785 0.696567 0.631175 0.064 Uiso 1 1 calc R U . A 7
C16 C 0.18692(10) 0.63079(12) 0.70497(5) 0.0220(3) Uani 1 1 d . . . . .
C17 C 0.24444(11) 0.65082(14) 0.72639(5) 0.0269(4) Uani 1 1 d . . . . .
C18 C 0.23462(14) 0.68169(16) 0.76145(6) 0.0358(5) Uani 1 1 d . . . . .
H18 H 0.272808 0.695132 0.776581 0.043 Uiso 1 1 calc R U . . .
C19 C 0.17008(15) 0.69294(17) 0.77444(6) 0.0402(6) Uani 1 1 d . . . . .
H19 H 0.164230 0.713963 0.798342 0.048 Uiso 1 1 calc R U . . .
C20 C 0.11403(14) 0.67366(17) 0.75271(6) 0.0398(5) Uani 1 1 d . . . . .
H20 H 0.069944 0.682588 0.761786 0.048 Uiso 1 1 calc R U . . .
C21 C 0.12104(11) 0.64114(15) 0.71748(6) 0.0289(4) Uani 1 1 d . . . . .
C22 C 0.31559(12) 0.64062(19) 0.71250(6) 0.0370(5) Uani 1 1 d . . . . .
H22 H 0.311883 0.620483 0.686779 0.044 Uiso 1 1 calc R U . . .
C23 C 0.35516(15) 0.5728(3) 0.73423(8) 0.0642(11) Uani 1 1 d . . . . .
H23A H 0.399984 0.565104 0.723841 0.096 Uiso 1 1 calc R U . . .
H23B H 0.330496 0.518004 0.733301 0.096 Uiso 1 1 calc R U . . .
H23C H 0.360379 0.591640 0.759490 0.096 Uiso 1 1 calc R U . . .
C24 C 0.3527(2) 0.7271(3) 0.71287(8) 0.0736(13) Uani 1 1 d . U . . .
H24A H 0.358629 0.747164 0.737934 0.110 Uiso 1 1 calc R U . . .
H24B H 0.326009 0.769440 0.698913 0.110 Uiso 1 1 calc R U . . .
H24C H 0.397160 0.720223 0.701993 0.110 Uiso 1 1 calc R U . . .
C25 C 0.05959(11) 0.62247(18) 0.69354(6) 0.0355(5) Uani 1 1 d . . . . .
H25 H 0.074272 0.584701 0.673232 0.043 Uiso 1 1 calc R U . . .
C26 C 0.03311(16) 0.7075(2) 0.67698(9) 0.0555(8) Uani 1 1 d . . . . .
H26A H -0.004464 0.695353 0.659886 0.083 Uiso 1 1 calc R U . . .
H26B H 0.069743 0.736207 0.664183 0.083 Uiso 1 1 calc R U . . .
H26C H 0.017222 0.745149 0.696335 0.083 Uiso 1 1 calc R U . . .
C27 C 0.00410(14) 0.5753(2) 0.71364(8) 0.0511(7) Uani 1 1 d . . . . .
H27A H -0.012684 0.612225 0.733009 0.077 Uiso 1 1 calc R U . . .
H27B H 0.022564 0.522081 0.724171 0.077 Uiso 1 1 calc R U . . .
H27C H -0.033257 0.561348 0.696656 0.077 Uiso 1 1 calc R U . . .
C28 C 0.19174(10) 0.39477(11) 0.56504(5) 0.0200(3) Uani 1 1 d . . . . .
C29 C 0.13399(10) 0.35639(13) 0.54994(5) 0.0248(4) Uani 1 1 d . . . . .
C30 C 0.12193(12) 0.34513(13) 0.51285(6) 0.0291(4) Uani 1 1 d . . . . .
C31 C 0.16808(13) 0.37454(14) 0.48868(5) 0.0319(4) Uani 1 1 d . . . . .
C32 C 0.22624(12) 0.41389(14) 0.50188(5) 0.0300(4) Uani 1 1 d . . . . .
C33 C 0.23692(10) 0.42248(12) 0.53883(5) 0.0220(3) Uani 1 1 d . . . . .
C34 C 0.2989(4) 0.3669(6) 0.6129(2) 0.0211(14) Uani 0.608(10) 1 d . U P B 1
C35 C 0.3493(4) 0.4018(5) 0.63376(19) 0.0224(12) Uani 0.608(10) 1 d . U P B 1
C36 C 0.4160(3) 0.3755(5) 0.63337(16) 0.0385(13) Uani 0.608(10) 1 d . U P B 1
C37 C 0.4343(4) 0.3111(6) 0.61092(17) 0.0492(15) Uani 0.608(10) 1 d . U P B 1
C38 C 0.3860(4) 0.2715(5) 0.58935(16) 0.0492(16) Uani 0.608(10) 1 d . U P B 1
C39 C 0.3192(4) 0.2985(5) 0.59146(18) 0.0356(14) Uani 0.608(10) 1 d . U P B 1
C40 C 0.1578(4) 0.3409(6) 0.6327(2) 0.0158(11) Uani 0.641(11) 1 d . U P B 3
C41 C 0.0929(3) 0.3715(3) 0.63893(15) 0.0196(9) Uani 0.641(11) 1 d . U P B 3
C42 C 0.0472(2) 0.3325(4) 0.66154(13) 0.0293(10) Uani 0.641(11) 1 d . U P B 3
C43 C 0.0652(3) 0.2574(4) 0.67960(12) 0.0337(12) Uani 0.641(11) 1 d . U P B 3
C44 C 0.1271(4) 0.2232(3) 0.67430(12) 0.0276(10) Uani 0.641(11) 1 d . U P B 3
C45 C 0.1720(3) 0.2649(4) 0.65132(17) 0.0207(9) Uani 0.641(11) 1 d . U P B 3
C46 C 0.0923(2) 0.9425(2) 0.67358(12) 0.0687(10) Uani 1 1 d . U . . .
H46A H 0.054067 0.913018 0.660950 0.082 Uiso 1 1 calc R U . . .
H46B H 0.095181 1.002307 0.664442 0.082 Uiso 1 1 calc R U . . .
C47 C 0.0832(3) 0.9417(4) 0.71394(16) 0.1104(18) Uani 1 1 d . U . . .
H47A H 0.059880 0.994543 0.721967 0.132 Uiso 1 1 calc R U . . .
H47B H 0.056702 0.890865 0.721361 0.132 Uiso 1 1 calc R U . . .
C48 C 0.1508(3) 0.9380(4) 0.72868(18) 0.1125(19) Uani 1 1 d . U . . .
H48A H 0.151741 0.912320 0.753256 0.135 Uiso 1 1 calc R U . . .
H48B H 0.171623 0.995904 0.729824 0.135 Uiso 1 1 calc R U . . .
C49 C 0.1867(3) 0.8804(3) 0.70179(14) 0.0940(16) Uani 1 1 d . U . . .
H49A H 0.235477 0.894805 0.700846 0.113 Uiso 1 1 calc R U . A 7
H49B H 0.181889 0.818899 0.708323 0.113 Uiso 1 1 calc R U . A 7
C50 C 0.3813(3) 0.9432(4) 0.62850(18) 0.0532(16) Uani 0.530(5) 1 d . U P A 7
H50A H 0.394924 0.917903 0.605158 0.064 Uiso 0.530(5) 1 calc R U P A 7
H50B H 0.393832 0.903068 0.648396 0.064 Uiso 0.530(5) 1 calc R U P A 7
C51 C 0.41541(18) 1.0350(3) 0.63477(11) 0.0640(9) Uani 1 1 d . . . . .
H51A H 0.461262 1.030013 0.646068 0.077 Uiso 0.530(5) 1 calc R U P A 7
H51B H 0.418018 1.067992 0.611885 0.077 Uiso 0.530(5) 1 calc R U P A 7
H51C H 0.445588 1.078890 0.624284 0.077 Uiso 0.470(5) 1 calc R U P A 8
H51D H 0.443153 0.989766 0.646848 0.077 Uiso 0.470(5) 1 calc R U P A 8
C52 C 0.3655(2) 1.0749(2) 0.66048(11) 0.0652(9) Uani 1 1 d . . . . .
H52A H 0.368253 1.138590 0.660776 0.078 Uiso 0.530(5) 1 calc R U P A 7
H52B H 0.371024 1.052313 0.685465 0.078 Uiso 0.530(5) 1 calc R U P A 7
H52C H 0.387851 1.090969 0.683827 0.078 Uiso 0.470(5) 1 calc R U P A 8
H52D H 0.343460 1.126483 0.649668 0.078 Uiso 0.470(5) 1 calc R U P A 8
C53 C 0.2953(3) 1.0401(4) 0.64019(19) 0.0527(15) Uani 0.530(5) 1 d . U P A 7
H53A H 0.257721 1.036649 0.657436 0.063 Uiso 0.530(5) 1 calc R U P A 7
H53B H 0.281571 1.078176 0.619781 0.063 Uiso 0.530(5) 1 calc R U P A 7
C54 C 0.0701(3) 0.9694(5) 0.5339(2) 0.0641(18) Uani 0.530(5) 1 d . U P A 7
H54A H 0.028625 0.933592 0.532624 0.077 Uiso 0.530(5) 1 calc R U P A 7
H54B H 0.100121 0.951394 0.514189 0.077 Uiso 0.530(5) 1 calc R U P A 7
C55 C 0.0525(5) 1.0593(6) 0.5297(2) 0.076(2) Uani 0.530(5) 1 d . U P A 7
H55A H 0.010925 1.073789 0.542920 0.091 Uiso 0.530(5) 1 calc R U P A 7
H55B H 0.046059 1.075052 0.503842 0.091 Uiso 0.530(5) 1 calc R U P A 7
C56 C 0.1127(5) 1.1017(5) 0.5460(2) 0.063(2) Uani 0.530(5) 1 d . U P A 7
H56A H 0.103486 1.162297 0.552646 0.076 Uiso 0.530(5) 1 calc R U P A 7
H56B H 0.152040 1.099275 0.529923 0.076 Uiso 0.530(5) 1 calc R U P A 7
C57 C 0.1234(6) 1.0422(6) 0.5810(3) 0.096(3) Uani 0.530(5) 1 d . U P A 7
H57A H 0.171318 1.042347 0.589533 0.116 Uiso 0.530(5) 1 calc R U P A 7
H57B H 0.094314 1.061108 0.600961 0.116 Uiso 0.530(5) 1 calc R U P A 7
C34B C 0.2850(6) 0.3514(7) 0.6098(3) 0.0119(14) Uani 0.392(10) 1 d . U P B 2
C35B C 0.3423(6) 0.3797(7) 0.6277(3) 0.0202(18) Uani 0.392(10) 1 d . U P B 2
C36B C 0.4085(4) 0.3429(5) 0.6265(2) 0.0235(14) Uani 0.392(10) 1 d . U P B 2
C37B C 0.4175(4) 0.2722(6) 0.60585(19) 0.0264(15) Uani 0.392(10) 1 d . U P B 2
C38B C 0.3623(4) 0.2374(5) 0.58746(16) 0.0259(15) Uani 0.392(10) 1 d . U P B 2
C39B C 0.2989(4) 0.2754(5) 0.5899(2) 0.0186(14) Uani 0.392(10) 1 d . U P B 2
C40B C 0.1740(7) 0.3328(12) 0.6360(5) 0.023(3) Uani 0.359(11) 1 d . U P B 4
C41B C 0.1094(6) 0.3547(8) 0.6461(3) 0.031(2) Uani 0.359(11) 1 d . U P B 4
C42B C 0.0683(6) 0.3036(9) 0.6694(3) 0.046(2) Uani 0.359(11) 1 d . U P B 4
C43B C 0.0937(8) 0.2300(8) 0.6821(3) 0.044(2) Uani 0.359(11) 1 d . U P B 4
C44B C 0.1555(7) 0.2048(8) 0.6738(3) 0.042(2) Uani 0.359(11) 1 d . U P B 4
C45B C 0.1955(7) 0.2536(8) 0.6508(3) 0.030(2) Uani 0.359(11) 1 d . U P B 4
C50B C 0.3688(6) 0.9988(8) 0.6074(3) 0.097(3) Uani 0.470(5) 1 d . U P A 8
H50C H 0.391579 0.953834 0.593114 0.117 Uiso 0.470(5) 1 calc R U P A 8
H50D H 0.351809 1.044250 0.590720 0.117 Uiso 0.470(5) 1 calc R U P A 8
C53B C 0.3199(4) 1.0095(5) 0.6649(2) 0.0604(19) Uani 0.470(5) 1 d . U P A 8
H53C H 0.275546 1.033146 0.672011 0.072 Uiso 0.470(5) 1 calc R U P A 8
H53D H 0.336269 0.969645 0.684088 0.072 Uiso 0.470(5) 1 calc R U P A 8
C54B C 0.0717(5) 0.9983(7) 0.5555(3) 0.078(3) Uani 0.470(5) 1 d . U P A 8
H54C H 0.027898 1.007916 0.567421 0.093 Uiso 0.470(5) 1 calc R U P A 8
H54D H 0.066107 0.949518 0.538417 0.093 Uiso 0.470(5) 1 calc R U P A 8
C55B C 0.0912(6) 1.0759(7) 0.5358(3) 0.069(3) Uani 0.470(5) 1 d . U P A 8
H55C H 0.052788 1.116467 0.533021 0.082 Uiso 0.470(5) 1 calc R U P A 8
H55D H 0.108569 1.061566 0.511589 0.082 Uiso 0.470(5) 1 calc R U P A 8
C56B C 0.1481(5) 1.1132(6) 0.5611(3) 0.069(2) Uani 0.470(5) 1 d . U P A 8
H56C H 0.192558 1.109918 0.549333 0.083 Uiso 0.470(5) 1 calc R U P A 8
H56D H 0.138561 1.174066 0.567109 0.083 Uiso 0.470(5) 1 calc R U P A 8
C57B C 0.1476(5) 1.0611(7) 0.5927(3) 0.070(2) Uani 0.470(5) 1 d . U P A 8
H57C H 0.118271 1.086936 0.611184 0.084 Uiso 0.470(5) 1 calc R U P A 8
H57D H 0.193971 1.054894 0.603162 0.084 Uiso 0.470(5) 1 calc R U P A 8
B1 B 0.21412(11) 0.39858(13) 0.60883(5) 0.0195(3) Uani 1 1 d . . . . .
Cs1A Cs 0.30928(3) 0.32767(4) 0.40219(2) 0.02293(11) Uani 0.653(4) 1 d . . P C 9
Cs1C Cs 0.29385(16) 0.33259(11) 0.40167(5) 0.0567(4) Uani 0.347(4) 1 d . U P C
10
F1A F 0.40990(7) -0.17489(9) 0.42230(4) 0.0330(3) Uani 1 1 d . . . . .
F2A F 0.43792(8) -0.19166(10) 0.49149(4) 0.0422(4) Uani 1 1 d . . . . .
F3A F 0.35294(10) -0.12838(11) 0.54244(4) 0.0483(4) Uani 1 1 d . . . . .
F4A F 0.23528(9) -0.05156(11) 0.52026(4) 0.0445(4) Uani 1 1 d . . . . .
F5A F 0.20231(6) -0.03856(8) 0.45076(3) 0.0267(2) Uani 1 1 d . . . . .
F6A F 0.15579(12) -0.03207(15) 0.34031(6) 0.0247(4) Uani 0.853(2) 1 d . . P D 5
F7A F 0.02809(9) -0.07207(14) 0.34760(6) 0.0419(4) Uani 0.853(2) 1 d . . P D 5
F8A F -0.01163(9) -0.19109(15) 0.39674(6) 0.0513(5) Uani 0.853(2) 1 d . . P D 5
F9A F 0.08459(10) -0.27190(14) 0.43906(5) 0.0490(5) Uani 0.853(2) 1 d . . P D 5
F10A F 0.21469(10) -0.23898(11) 0.43078(5) 0.0343(4) Uani 0.853(2) 1 d . . P D 5
F11A F 0.41734(8) -0.08047(11) 0.36202(5) 0.0286(3) Uani 0.853(2) 1 d . . P D 5
F12A F 0.48562(10) -0.18148(14) 0.31860(6) 0.0460(5) Uani 0.853(2) 1 d . . P D 5
F13A F 0.43202(12) -0.33300(13) 0.29446(5) 0.0503(6) Uani 0.853(2) 1 d . . P D 5
F14A F 0.30480(12) -0.37914(12) 0.31509(6) 0.0488(5) Uani 0.853(2) 1 d . . P D 5
F15A F 0.23370(10) -0.27969(10) 0.35682(5) 0.0306(3) Uani 0.853(2) 1 d . . P D 5
F6C F 0.1582(9) -0.0429(11) 0.3487(4) 0.034(4) Uani 0.147(2) 1 d . U P D 6
F7C F 0.0382(8) -0.1116(11) 0.3523(4) 0.058(4) Uani 0.147(2) 1 d . U P D 6
F8C F 0.0145(7) -0.2511(10) 0.3942(4) 0.059(3) Uani 0.147(2) 1 d . U P D 6
F9C F 0.1200(7) -0.3215(8) 0.4317(3) 0.049(3) Uani 0.147(2) 1 d . U P D 6
F10C F 0.2479(6) -0.2609(7) 0.4250(3) 0.037(2) Uani 0.147(2) 1 d . U P D 6
F11C F 0.4291(7) -0.0607(10) 0.3775(4) 0.053(3) Uani 0.147(2) 1 d . U P D 6
F12C F 0.5123(10) -0.1346(14) 0.3334(5) 0.088(5) Uani 0.147(2) 1 d . U P D 6
F13C F 0.4741(10) -0.2822(13) 0.2959(5) 0.087(5) Uani 0.147(2) 1 d . U P D 6
F14C F 0.3480(9) -0.3481(11) 0.3056(4) 0.068(4) Uani 0.147(2) 1 d . U P D 6
F15C F 0.2630(8) -0.2723(8) 0.3490(3) 0.037(3) Uani 0.147(2) 1 d . U P D 6
O1A O 0.40024(13) 0.47028(16) 0.42752(7) 0.0628(6) Uani 1 1 d . . . . .
O2A O 0.35687(15) 0.39742(16) 0.33076(6) 0.0664(7) Uani 1 1 d . . . . .
O3A O 0.20099(14) 0.46420(19) 0.38122(8) 0.0727(8) Uani 1 1 d D . . . .
N1A N 0.29120(8) 0.07737(9) 0.38251(4) 0.0164(3) Uani 1 1 d . . . . .
N2A N 0.30325(8) 0.09284(10) 0.32590(4) 0.0172(3) Uani 1 1 d . . . . .
C1A C 0.30064(10) 0.14007(12) 0.35667(5) 0.0202(3) Uani 1 1 d . . . . .
C2A C 0.28816(8) -0.00737(11) 0.36850(4) 0.0159(3) Uani 1 1 d . . . . .
C3A C 0.29602(9) 0.00531(11) 0.33233(5) 0.0188(3) Uani 1 1 d . . . . .
H3A H 0.296487 -0.038607 0.314406 0.023 Uiso 1 1 calc R U . . .
C4A C 0.28343(10) 0.10716(11) 0.41904(4) 0.0203(3) Uani 1 1 d . . . . .
C5A C 0.34200(12) 0.11526(13) 0.44161(5) 0.0282(4) Uani 1 1 d . . . . .
C6A C 0.33402(15) 0.15275(16) 0.47549(6) 0.0392(6) Uani 1 1 d . . . . .
H6A H 0.372334 0.159311 0.491342 0.047 Uiso 1 1 calc R U . C 9
C7A C 0.27140(17) 0.18051(16) 0.48643(6) 0.0435(7) Uani 1 1 d . . . . .
H7A H 0.267208 0.206128 0.509652 0.052 Uiso 1 1 calc R U . . .
C8A C 0.21384(15) 0.17143(14) 0.46372(6) 0.0355(5) Uani 1 1 d . . . . .
H8A H 0.171007 0.190668 0.471698 0.043 Uiso 1 1 calc R U . C 9
C9A C 0.21912(11) 0.13430(12) 0.42951(5) 0.0244(4) Uani 1 1 d . . . . .
C10A C 0.41158(12) 0.08760(16) 0.42883(6) 0.0353(5) Uani 1 1 d . . . . .
H10A H 0.404851 0.041407 0.410197 0.042 Uiso 1 1 calc R U . . .
C11A C 0.45655(15) 0.05101(19) 0.45974(8) 0.0489(7) Uani 1 1 d . . . . .
H11D H 0.469960 0.097581 0.476344 0.073 Uiso 1 1 calc R U . . .
H11E H 0.497125 0.024839 0.449626 0.073 Uiso 1 1 calc R U . . .
H11F H 0.431237 0.007289 0.472958 0.073 Uiso 1 1 calc R U . . .
C12A C 0.44770(15) 0.1633(2) 0.41092(9) 0.0520(8) Uani 1 1 d . . . . .
H12D H 0.422012 0.181109 0.389115 0.078 Uiso 1 1 calc R U . C 9
H12E H 0.493383 0.145594 0.404242 0.078 Uiso 1 1 calc R U . C 9
H12F H 0.450781 0.211653 0.427959 0.078 Uiso 1 1 calc R U . C 9
C13A C 0.15708(11) 0.12549(13) 0.40437(5) 0.0260(4) Uani 1 1 d . . . . .
H13A H 0.167062 0.079473 0.386304 0.031 Uiso 1 1 calc R U . . .
C14A C 0.09315(12) 0.0987(2) 0.42411(8) 0.0446(6) Uani 1 1 d . . . . .
H14D H 0.102612 0.046861 0.438514 0.067 Uiso 1 1 calc R U . . .
H14E H 0.056708 0.086631 0.406308 0.067 Uiso 1 1 calc R U . . .
H14F H 0.079192 0.145416 0.440141 0.067 Uiso 1 1 calc R U . . .
C15A C 0.14377(14) 0.20902(16) 0.38330(6) 0.0372(5) Uani 1 1 d . . . . .
H15D H 0.182570 0.221646 0.368092 0.056 Uiso 1 1 calc R U . C 9
H15E H 0.137344 0.256457 0.400391 0.056 Uiso 1 1 calc R U . C 9
H15F H 0.102900 0.202413 0.367926 0.056 Uiso 1 1 calc R U . C 9
C16A C 0.31157(10) 0.12865(11) 0.29042(5) 0.0200(3) Uani 1 1 d . . . . .
C17A C 0.25372(11) 0.14963(13) 0.26947(5) 0.0237(4) Uani 1 1 d . . . . .
C18A C 0.26364(13) 0.18294(15) 0.23473(5) 0.0310(4) Uani 1 1 d . . . . .
H18A H 0.225347 0.197348 0.219845 0.037 Uiso 1 1 calc R U . . .
C19A C 0.32781(13) 0.19531(15) 0.22164(5) 0.0332(5) Uani 1 1 d . . . . .
H19A H 0.333297 0.217946 0.197972 0.040 Uiso 1 1 calc R U . . .
C20A C 0.38413(13) 0.17477(15) 0.24294(6) 0.0332(5) Uani 1 1 d . . . . .
H20A H 0.428139 0.184215 0.233859 0.040 Uiso 1 1 calc R U . . .
C21A C 0.37719(11) 0.14017(14) 0.27780(5) 0.0262(4) Uani 1 1 d . . . . .
C22A C 0.18269(11) 0.13882(16) 0.28350(5) 0.0297(4) Uani 1 1 d . . . . .
H22A H 0.186742 0.119035 0.309259 0.036 Uiso 1 1 calc R U . . .
C23A C 0.14384(13) 0.0700(2) 0.26203(7) 0.0457(7) Uani 1 1 d . . . . .
H23D H 0.138975 0.087985 0.236633 0.069 Uiso 1 1 calc R U . . .
H23E H 0.098850 0.062429 0.272237 0.069 Uiso 1 1 calc R U . . .
H23F H 0.168720 0.015469 0.263422 0.069 Uiso 1 1 calc R U . . .
C24A C 0.14422(16) 0.2243(2) 0.28303(7) 0.0499(8) Uani 1 1 d . . . . .
H24D H 0.170456 0.267551 0.296675 0.075 Uiso 1 1 calc R U . . .
H24E H 0.100093 0.216418 0.294190 0.075 Uiso 1 1 calc R U . . .
H24F H 0.137442 0.243639 0.257919 0.075 Uiso 1 1 calc R U . . .
C25A C 0.43935(11) 0.12109(18) 0.30133(6) 0.0354(5) Uani 1 1 d . . . . .
H25A H 0.424481 0.087940 0.322971 0.042 Uiso 1 1 calc R U . . .
C26A C 0.46970(17) 0.2076(2) 0.31483(9) 0.0591(9) Uani 1 1 d . . . . .
H26D H 0.507897 0.196304 0.331627 0.089 Uiso 1 1 calc R U . . .
H26E H 0.434894 0.240505 0.327312 0.089 Uiso 1 1 calc R U . . .
H26F H 0.485514 0.240798 0.294083 0.089 Uiso 1 1 calc R U . . .
C27A C 0.49088(14) 0.0673(3) 0.28186(8) 0.0560(9) Uani 1 1 d . . . . .
H27D H 0.505870 0.098280 0.260355 0.084 Uiso 1 1 calc R U . . .
H27E H 0.470272 0.012416 0.274478 0.084 Uiso 1 1 calc R U . . .
H27F H 0.529915 0.056282 0.298138 0.084 Uiso 1 1 calc R U . . .
C28A C 0.30411(9) -0.10419(11) 0.43108(5) 0.0189(3) Uani 1 1 d . . . . .
C29A C 0.36337(10) -0.14257(12) 0.44450(5) 0.0231(3) Uani 1 1 d . . . . .
C30A C 0.38003(12) -0.15195(13) 0.48121(6) 0.0293(4) Uani 1 1 d . . . . .
C31A C 0.33784(13) -0.12049(14) 0.50678(5) 0.0324(5) Uani 1 1 d . . . . .
C32A C 0.27872(13) -0.08063(13) 0.49538(5) 0.0294(4) Uani 1 1 d . . . . .
C33A C 0.26320(10) -0.07406(12) 0.45870(5) 0.0218(3) Uani 1 1 d . . . . .
C34A C 0.19422(16) -0.12854(18) 0.38690(7) 0.0168(5) Uani 0.853(2) 1 d . . P D 5
C35A C 0.14308(13) -0.09198(18) 0.36582(6) 0.0182(4) Uani 0.853(2) 1 d . . P D 5
C36A C 0.07501(13) -0.11208(19) 0.36878(7) 0.0275(5) Uani 0.853(2) 1 d . . P D 5
C37A C 0.05436(13) -0.17189(19) 0.39345(8) 0.0334(6) Uani 0.853(2) 1 d . . P D 5
C38A C 0.10262(15) -0.21255(19) 0.41467(7) 0.0318(6) Uani 0.853(2) 1 d . . P D 5
C39A C 0.17060(14) -0.19211(17) 0.41037(6) 0.0244(5) Uani 0.853(2) 1 d . . P D 5
C40A C 0.3415(10) -0.1591(13) 0.3645(5) 0.028(5) Uani 0.147(2) 1 d . U P D 6
C41A C 0.4043(11) -0.1289(17) 0.3585(6) 0.037(4) Uani 0.147(2) 1 d . U P D 6
C42A C 0.4526(16) -0.175(2) 0.3341(8) 0.063(6) Uani 0.147(2) 1 d . U P D 6
C43A C 0.4246(14) -0.246(2) 0.3192(7) 0.052(5) Uani 0.147(2) 1 d . U P D 6
C44A C 0.3692(15) -0.2827(16) 0.3215(7) 0.042(5) Uani 0.147(2) 1 d . U P D 6
C45A C 0.3221(11) -0.2337(14) 0.3471(5) 0.036(4) Uani 0.147(2) 1 d . U P D 6
C46A C 0.3882(2) 0.5418(3) 0.40372(12) 0.0770(12) Uani 1 1 d . . . . .
H46C H 0.346838 0.532704 0.388441 0.092 Uiso 1 1 calc R U . C 9
H46D H 0.427175 0.551593 0.387878 0.092 Uiso 1 1 calc R U . C 9
C47A C 0.3792(4) 0.6160(4) 0.4296(2) 0.136(3) Uani 1 1 d . U . . .
H47C H 0.333326 0.616282 0.439935 0.163 Uiso 1 1 calc R U . . .
H47D H 0.387736 0.672073 0.417829 0.163 Uiso 1 1 calc R U . . .
C48A C 0.4333(4) 0.5952(4) 0.45822(16) 0.121(2) Uani 1 1 d . U . . .
H48C H 0.478689 0.613446 0.450362 0.145 Uiso 1 1 calc R U . . .
H48D H 0.423436 0.623209 0.481608 0.145 Uiso 1 1 calc R U . . .
C49A C 0.4290(2) 0.5017(3) 0.46108(12) 0.0785(13) Uani 1 1 d . . . . .
H49C H 0.474606 0.476765 0.465432 0.094 Uiso 1 1 calc R U . . .
H49D H 0.399948 0.485357 0.481489 0.094 Uiso 1 1 calc R U . . .
C50A C 0.3059(2) 0.3781(3) 0.30436(10) 0.0721(11) Uani 1 1 d . . . . .
H50E H 0.261210 0.398281 0.312509 0.087 Uiso 1 1 calc R U . C 9
H50F H 0.303452 0.315201 0.300189 0.087 Uiso 1 1 calc R U . C 9
C51A C 0.3248(3) 0.4236(3) 0.27029(12) 0.0994(17) Uani 1 1 d . U . . .
H51E H 0.308945 0.391618 0.248495 0.119 Uiso 1 1 calc R U . . .
H51F H 0.306089 0.482763 0.269436 0.119 Uiso 1 1 calc R U . . .
C52A C 0.3990(3) 0.4247(4) 0.27336(12) 0.111(2) Uani 1 1 d . U . . .
H52E H 0.418174 0.472715 0.259233 0.134 Uiso 1 1 calc R U . . .
H52F H 0.418513 0.369719 0.264883 0.134 Uiso 1 1 calc R U . . .
C53A C 0.4121(3) 0.4370(3) 0.31322(13) 0.0900(15) Uani 1 1 d . . . . .
H53E H 0.455446 0.409583 0.320855 0.108 Uiso 1 1 calc R U . . .
H53F H 0.414445 0.499104 0.319251 0.108 Uiso 1 1 calc R U . . .
C54A C 0.1853(3) 0.5376(3) 0.40530(16) 0.0703(18) Uani 0.653(4) 1 d D . P C 9
H54E H 0.201524 0.592406 0.394935 0.084 Uiso 0.653(4) 1 calc R U P C 9
H54F H 0.206641 0.529541 0.429616 0.084 Uiso 0.653(4) 1 calc R U P C 9
C55A C 0.1094(3) 0.5374(4) 0.40746(17) 0.078(2) Uani 0.653(4) 1 d D . P C 9
H55E H 0.095119 0.527218 0.432639 0.094 Uiso 0.653(4) 1 calc R U P C 9
H55F H 0.090130 0.592866 0.398862 0.094 Uiso 0.653(4) 1 calc R U P C 9
C56A C 0.0872(2) 0.4655(3) 0.38327(11) 0.0462(10) Uani 0.653(4) 1 d D . P C 9
H56E H 0.046267 0.481284 0.368752 0.055 Uiso 0.653(4) 1 calc R U P C 9
H56F H 0.077770 0.412777 0.397386 0.055 Uiso 0.653(4) 1 calc R U P C 9
C57A C 0.1479(2) 0.4528(3) 0.35923(12) 0.0432(10) Uani 0.653(4) 1 d D . P C 9
H57E H 0.147997 0.394118 0.348698 0.052 Uiso 0.653(4) 1 calc R U P C 9
H57F H 0.147663 0.495428 0.339287 0.052 Uiso 0.653(4) 1 calc R U P C 9
C34C C 0.2114(10) -0.1436(13) 0.3882(6) 0.022(4) Uani 0.147(2) 1 d . U P D 6
C35C C 0.1589(10) -0.1147(12) 0.3712(5) 0.025(4) Uani 0.147(2) 1 d . U P D 6
C36C C 0.0869(11) -0.1511(16) 0.3711(6) 0.041(4) Uani 0.147(2) 1 d . U P D 6
C37C C 0.0783(10) -0.2140(13) 0.3927(5) 0.037(3) Uani 0.147(2) 1 d . U P D 6
C38C C 0.1295(10) -0.2488(13) 0.4106(5) 0.037(3) Uani 0.147(2) 1 d . U P D 6
C39C C 0.1974(10) -0.2210(13) 0.4094(5) 0.035(4) Uani 0.147(2) 1 d . U P D 6
C40C C 0.31960(15) -0.17128(15) 0.36205(6) 0.0165(4) Uani 0.853(2) 1 d . . P D 5
C41C C 0.38510(14) -0.15265(16) 0.35059(7) 0.0222(4) Uani 0.853(2) 1 d . . P D 5
C42C C 0.42293(15) -0.2047(2) 0.32832(7) 0.0300(5) Uani 0.853(2) 1 d . . P D 5
C43C C 0.3966(2) -0.2815(2) 0.31621(7) 0.0321(7) Uani 0.853(2) 1 d . . P D 5
C44C C 0.33262(16) -0.30449(17) 0.32682(7) 0.0305(6) Uani 0.853(2) 1 d . . P D 5
C45C C 0.29580(17) -0.25046(16) 0.34887(6) 0.0212(4) Uani 0.853(2) 1 d . . P D 5
C54C C 0.2032(6) 0.5381(10) 0.3587(5) 0.115(6) Uani 0.347(4) 1 d D U P C 10
H54G H 0.234881 0.525772 0.338968 0.138 Uiso 0.347(4) 1 calc R U P C 10
H54H H 0.223148 0.585694 0.373282 0.138 Uiso 0.347(4) 1 calc R U P C 10
C55C C 0.1383(6) 0.5700(8) 0.3417(3) 0.078(3) Uani 0.347(4) 1 d D U P C 10
H55G H 0.132558 0.550250 0.316290 0.094 Uiso 0.347(4) 1 calc R U P C 10
H55H H 0.135190 0.633646 0.342521 0.094 Uiso 0.347(4) 1 calc R U P C 10
C56C C 0.0879(6) 0.5282(8) 0.3661(4) 0.083(4) Uani 0.347(4) 1 d D U P C 10
H56G H 0.043720 0.517615 0.353561 0.099 Uiso 0.347(4) 1 calc R U P C 10
H56H H 0.081041 0.561606 0.388545 0.099 Uiso 0.347(4) 1 calc R U P C 10
C57C C 0.1281(6) 0.4442(9) 0.3732(5) 0.106(6) Uani 0.347(4) 1 d D U P C 10
H57G H 0.108679 0.413117 0.393917 0.127 Uiso 0.347(4) 1 calc R U P C 10
H57H H 0.124320 0.406446 0.351570 0.127 Uiso 0.347(4) 1 calc R U P C 10
B1A B 0.27750(11) -0.10155(12) 0.38761(5) 0.0190(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
22 -5 -30 0.0985
-24 1 28 0.1010
-27 0 10 0.0776
27 4 -7 0.0844
-28 -2 2 0.0705
-27 -5 -2 0.0769
9 -20 9 0.0985
23 8 20 0.0852
21 6 29 0.0893
14 8 41 0.1023
-25 6 -14 0.0722
-8 2 50 0.1254
26 -6 -11 0.0842
25 -6 -19 0.0840
8 -2 -50 0.1406
15 -8 40 0.1087
-11 -16 30 0.1311
-10 -19 16 0.1254
16 -16 20 0.0880
-6 -20 -15 0.1127
-3 -18 -29 0.1254
13 -18 -16 0.0897
3 18 29 0.1330
-22 13 0 0.0918
1 1 -1 0.0488
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
O1 Cs1 O3 81.50(13) . . ?
O1 Cs1 O2 73.91(8) . . ?
O3 Cs1 O2 98.97(14) . . ?
O3B Cs1B O2 87.60(14) . . ?
O3B Cs1B O1 70.48(13) . . ?
O2 Cs1B O1 73.66(8) . . ?
C31 F3 Cs1C 117.54(15) . . ?
C31 F3 Cs1A 114.58(15) . . ?
C32 F4 Cs1C 119.52(13) . . ?
C32 F4 Cs1A 122.29(13) . . ?
C46 O1 C49 110.9(3) . . ?
C46 O1 Cs1 128.0(2) . . ?
C49 O1 Cs1 120.9(3) . . ?
C46 O1 Cs1B 129.4(2) . . ?
C49 O1 Cs1B 119.6(3) . . ?
C53 O2 C50 115.6(4) . . ?
C50B O2 C53B 101.7(6) . . ?
C50B O2 Cs1B 123.6(5) . . ?
C53B O2 Cs1B 134.7(3) . . ?
C53 O2 Cs1 122.5(3) . . ?
C50 O2 Cs1 121.9(3) . . ?
C54 O3 C57 108.1(6) . . ?
C54 O3 Cs1 135.3(5) . . ?
C57 O3 Cs1 106.1(4) . . ?
C54B O3B C57B 104.9(7) . . ?
C54B O3B Cs1B 136.4(6) . . ?
C57B O3B Cs1B 114.0(5) . . ?
C1 N1 C2 114.33(14) . . ?
C1 N1 C4 115.90(15) . . ?
C2 N1 C4 129.71(15) . . ?
C1 N2 C3 112.35(15) . . ?
C1 N2 C16 124.94(15) . . ?
C3 N2 C16 122.70(15) . . ?
N2 C1 N1 101.84(15) . . ?
N2 C1 Cs1 149.11(13) . . ?
N1 C1 Cs1 108.93(11) . . ?
N2 C1 Cs1B 150.37(12) . . ?
N1 C1 Cs1B 107.79(11) . . ?
C3 C2 N1 102.45(14) . . ?
C3 C2 B1 123.24(15) . . ?
N1 C2 B1 134.30(14) . . ?
C2 C3 N2 109.02(15) . . ?
C9 C4 C5 122.11(18) . . ?
C9 C4 N1 118.35(16) . . ?
C5 C4 N1 119.23(18) . . ?
C9 C4 Cs1B 81.91(11) . . ?
C5 C4 Cs1B 86.96(12) . . ?
N1 C4 Cs1B 95.84(10) . . ?
C9 C4 Cs1 84.35(12) . . ?
C5 C4 Cs1 85.95(12) . . ?
N1 C4 Cs1 94.36(10) . . ?
C4 C5 C6 116.9(2) . . ?
C4 C5 C10 121.8(2) . . ?
C6 C5 C10 121.3(2) . . ?
C4 C5 Cs1 72.10(11) . . ?
C6 C5 Cs1 90.50(14) . . ?
C10 C5 Cs1 104.04(14) . . ?
C4 C5 Cs1B 71.16(11) . . ?
C6 C5 Cs1B 89.05(14) . . ?
C10 C5 Cs1B 106.37(14) . . ?
C7 C6 C5 122.0(2) . . ?
C6 C7 C8 120.2(2) . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 Cs1B 86.99(17) . . ?
C9 C8 Cs1B 69.62(13) . . ?
C8 C9 C4 118.2(2) . . ?
C8 C9 C13 119.3(2) . . ?
C4 C9 C13 122.51(16) . . ?
C8 C9 Cs1B 89.31(14) . . ?
C4 C9 Cs1B 75.71(11) . . ?
C13 C9 Cs1B 104.33(12) . . ?
C8 C9 Cs1 90.69(14) . . ?
C4 C9 Cs1 73.56(11) . . ?
C13 C9 Cs1 105.09(13) . . ?
C5 C10 C12 110.5(2) . . ?
C5 C10 C11 113.3(2) . . ?
C12 C10 C11 109.8(2) . . ?
C10 C12 Cs1 103.99(17) . . ?
C10 C12 Cs1B 102.50(17) . . ?
C9 C13 C15 111.09(19) . . ?
C9 C13 C14 113.00(19) . . ?
C15 C13 C14 110.0(2) . . ?
C13 C15 Cs1B 100.68(15) . . ?
C13 C15 Cs1 100.05(15) . . ?
C21 C16 C17 122.30(18) . . ?
C21 C16 N2 118.97(17) . . ?
C17 C16 N2 118.69(17) . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 C22 120.0(2) . . ?
C16 C17 C22 122.03(18) . . ?
C19 C18 C17 120.9(2) . . ?
C18 C19 C20 120.2(2) . . ?
C19 C20 C21 121.2(2) . . ?
C16 C21 C20 117.4(2) . . ?
C16 C21 C25 121.60(18) . . ?
C20 C21 C25 120.9(2) . . ?
C17 C22 C23 111.1(2) . . ?
C17 C22 C24 110.6(3) . . ?
C23 C22 C24 111.3(3) . . ?
C21 C25 C27 112.6(2) . . ?
C21 C25 C26 109.1(2) . . ?
C27 C25 C26 111.3(2) . . ?
C29 C28 C33 112.64(17) . . ?
C29 C28 B1 126.81(16) . . ?
C33 C28 B1 120.08(17) . . ?
F1 C29 C28 121.65(18) . . ?
F1 C29 C30 113.88(19) . . ?
C28 C29 C30 124.44(19) . . ?
F2 C30 C31 119.9(2) . . ?
F2 C30 C29 120.3(2) . . ?
C31 C30 C29 119.8(2) . . ?
F3 C31 C30 120.9(2) . . ?
F3 C31 C32 120.4(2) . . ?
C30 C31 C32 118.65(19) . . ?
F4 C32 C31 119.43(18) . . ?
F4 C32 C33 120.7(2) . . ?
C31 C32 C33 119.8(2) . . ?
F5 C33 C32 115.02(17) . . ?
F5 C33 C28 120.28(16) . . ?
C32 C33 C28 124.63(19) . . ?
C35 C34 C39 114.3(7) . . ?
C35 C34 B1 128.6(7) . . ?
C39 C34 B1 117.1(5) . . ?
F6 C35 C34 123.2(8) . . ?
F6 C35 C36 112.5(7) . . ?
C34 C35 C36 124.3(6) . . ?
C37 C36 F7 119.2(5) . . ?
C37 C36 C35 119.6(6) . . ?
F7 C36 C35 121.2(6) . . ?
C36 C37 F8 121.1(7) . . ?
C36 C37 C38 119.8(5) . . ?
F8 C37 C38 119.1(6) . . ?
F9 C38 C37 121.8(6) . . ?
F9 C38 C39 119.6(7) . . ?
C37 C38 C39 118.6(5) . . ?
F10 C39 C38 115.8(6) . . ?
F10 C39 C34 120.7(6) . . ?
C38 C39 C34 123.4(6) . . ?
C41 C40 C45 112.5(6) . . ?
C41 C40 B1 121.7(6) . . ?
C45 C40 B1 125.4(5) . . ?
F11 C41 C42 115.8(5) . . ?
F11 C41 C40 119.6(5) . . ?
C42 C41 C40 124.5(5) . . ?
F12 C42 C41 119.7(5) . . ?
F12 C42 C43 120.6(4) . . ?
C41 C42 C43 119.7(4) . . ?
F13 C43 C44 121.7(5) . . ?
F13 C43 C42 119.4(5) . . ?
C44 C43 C42 118.9(4) . . ?
F14 C44 C43 120.0(5) . . ?
F14 C44 C45 120.4(6) . . ?
C43 C44 C45 119.6(4) . . ?
F15 C45 C40 121.5(6) . . ?
F15 C45 C44 113.8(5) . . ?
C40 C45 C44 124.7(5) . . ?
O1 C46 C47 105.1(4) . . ?
C48 C47 C46 104.1(5) . . ?
C47 C48 C49 102.8(5) . . ?
O1 C49 C48 103.7(4) . . ?
O1 C49 Cs1 40.9(2) . . ?
C48 C49 Cs1 143.8(3) . . ?
O2 C50 C51 103.4(4) . . ?
C50B C51 C52 100.5(5) . . ?
C52 C51 C50 100.3(4) . . ?
C53B C52 C51 102.1(4) . . ?
C51 C52 C53 97.7(3) . . ?
O2 C53 C52 103.5(4) . . ?
O3 C54 C55 108.6(7) . . ?
C54 C55 C56 101.4(7) . . ?
C55 C56 C57 99.2(7) . . ?
O3 C57 C56 102.6(7) . . ?
O3 C57 Cs1 51.9(3) . . ?
C56 C57 Cs1 134.6(6) . . ?
C35B C34B C39B 110.5(11) . . ?
C35B C34B B1 125.7(10) . . ?
C39B C34B B1 123.7(7) . . ?
C34B C35B F6B 120.9(12) . . ?
C34B C35B C36B 127.1(10) . . ?
F6B C35B C36B 112.0(9) . . ?
F7B C36B C37B 120.6(6) . . ?
F7B C36B C35B 121.0(7) . . ?
C37B C36B C35B 118.4(7) . . ?
F8B C37B C36B 121.1(8) . . ?
F8B C37B C38B 120.1(7) . . ?
C36B C37B C38B 118.8(6) . . ?
F9B C38B C37B 120.7(6) . . ?
F9B C38B C39B 119.0(7) . . ?
C37B C38B C39B 120.3(6) . . ?
F10B C39B C38B 116.4(7) . . ?
F10B C39B C34B 118.7(7) . . ?
C38B C39B C34B 124.9(8) . . ?
C41B C40B C45B 112.5(14) . . ?
C41B C40B B1 118.3(11) . . ?
C45B C40B B1 129.3(11) . . ?
F11B C41B C40B 120.4(12) . . ?
F11B C41B C42B 115.1(10) . . ?
C40B C41B C42B 124.5(12) . . ?
C43B C42B F12B 123.6(11) . . ?
C43B C42B C41B 118.2(10) . . ?
F12B C42B C41B 118.2(11) . . ?
C44B C43B C42B 120.9(10) . . ?
C44B C43B F13B 121.4(12) . . ?
C42B C43B F13B 117.7(13) . . ?
C43B C44B F14B 120.5(10) . . ?
C43B C44B C45B 121.2(11) . . ?
F14B C44B C45B 118.3(11) . . ?
F15B C45B C44B 115.4(10) . . ?
F15B C45B C40B 121.9(11) . . ?
C44B C45B C40B 122.7(13) . . ?
C51 C50B O2 105.2(8) . . ?
C52 C53B O2 107.8(5) . . ?
O3B C54B C55B 109.0(9) . . ?
C54B C55B C56B 101.8(9) . . ?
C57B C56B C55B 105.1(9) . . ?
C56B C57B O3B 105.9(8) . . ?
C56B C57B Cs1B 124.1(7) . . ?
O3B C57B Cs1B 45.7(4) . . ?
C34B B1 C2 118.5(4) . . ?
C2 B1 C40B 106.2(7) . . ?
C34B B1 C28 102.7(4) . . ?
C2 B1 C28 114.25(14) . . ?
C40B B1 C28 116.6(6) . . ?
C2 B1 C40 102.7(3) . . ?
C28 B1 C40 108.9(3) . . ?
C2 B1 C34 106.9(3) . . ?
C28 B1 C34 107.7(3) . . ?
O1A Cs1A O2A 79.02(7) . . ?
O1A Cs1A O3A 88.64(9) . . ?
O2A Cs1A O3A 76.34(8) . . ?
O3A Cs1C O2A 79.11(9) . . ?
O3A Cs1C O1A 90.74(10) . . ?
O2A Cs1C O1A 75.79(8) . . ?
C31A F3A Cs1B 114.91(15) . 1_545 ?
C31A F3A Cs1 114.37(15) . 1_545 ?
C32A F4A Cs1B 119.20(13) . 1_545 ?
C32A F4A Cs1 120.83(13) . 1_545 ?
C46A O1A C49A 108.8(3) . . ?
C46A O1A Cs1A 107.1(2) . . ?
C49A O1A Cs1A 138.1(2) . . ?
C46A O1A Cs1C 104.0(2) . . ?
C49A O1A Cs1C 138.0(2) . . ?
C50A O2A C53A 108.6(3) . . ?
C50A O2A Cs1A 107.1(2) . . ?
C53A O2A Cs1A 144.2(3) . . ?
C50A O2A Cs1C 102.7(2) . . ?
C53A O2A Cs1C 148.7(3) . . ?
C57A O3A C54A 107.3(3) . . ?
C54C O3A C57C 95.5(7) . . ?
C54C O3A Cs1C 135.3(6) . . ?
C57C O3A Cs1C 121.1(5) . . ?
C57A O3A Cs1A 126.4(3) . . ?
C54A O3A Cs1A 122.0(3) . . ?
C1A N1A C2A 114.18(14) . . ?
C1A N1A C4A 116.15(14) . . ?
C2A N1A C4A 129.62(14) . . ?
C1A N2A C3A 112.42(14) . . ?
C1A N2A C16A 124.22(15) . . ?
C3A N2A C16A 123.35(15) . . ?
N2A C1A N1A 101.87(14) . . ?
N2A C1A Cs1A 152.28(12) . . ?
N1A C1A Cs1A 105.80(11) . . ?
N2A C1A Cs1C 151.96(12) . . ?
N1A C1A Cs1C 105.89(11) . . ?
C3A C2A N1A 102.63(14) . . ?
C3A C2A B1A 124.72(15) . . ?
N1A C2A B1A 132.65(14) . . ?
C2A C3A N2A 108.89(15) . . ?
C9A C4A C5A 122.96(17) . . ?
C9A C4A N1A 118.30(16) . . ?
C5A C4A N1A 118.46(18) . . ?
C9A C4A Cs1A 83.80(11) . . ?
C5A C4A Cs1A 84.11(11) . . ?
N1A C4A Cs1A 97.37(10) . . ?
C9A C4A Cs1C 79.09(12) . . ?
C5A C4A Cs1C 88.19(12) . . ?
N1A C4A Cs1C 98.02(10) . . ?
C6A C5A C4A 117.2(2) . . ?
C6A C5A C10A 121.2(2) . . ?
C4A C5A C10A 121.50(18) . . ?
C6A C5A Cs1A 87.54(14) . . ?
C4A C5A Cs1A 73.27(11) . . ?
C10A C5A Cs1A 106.43(13) . . ?
C6A C5A Cs1C 86.79(14) . . ?
C4A C5A Cs1C 69.94(11) . . ?
C10A C5A Cs1C 110.45(13) . . ?
C7A C6A C5A 121.1(2) . . ?
C7A C6A Cs1A 83.45(15) . . ?
C5A C6A Cs1A 71.33(12) . . ?
C6A C7A C8A 120.8(2) . . ?
C9A C8A C7A 120.3(2) . . ?
C9A C8A Cs1C 71.48(12) . . ?
C7A C8A Cs1C 87.17(15) . . ?
C9A C8A Cs1A 71.21(12) . . ?
C7A C8A Cs1A 83.56(14) . . ?
C8A C9A C4A 117.6(2) . . ?
C8A C9A C13A 120.8(2) . . ?
C4A C9A C13A 121.67(16) . . ?
C8A C9A Cs1C 86.82(13) . . ?
C4A C9A Cs1C 78.29(12) . . ?
C13A C9A Cs1C 103.50(12) . . ?
C8A C9A Cs1A 87.57(13) . . ?
C4A C9A Cs1A 73.74(10) . . ?
C13A C9A Cs1A 107.22(11) . . ?
C5A C10A C12A 110.4(2) . . ?
C5A C10A C11A 112.5(2) . . ?
C12A C10A C11A 109.7(2) . . ?
C10A C12A Cs1A 102.34(17) . . ?
C9A C13A C14A 113.23(18) . . ?
C9A C13A C15A 110.97(18) . . ?
C14A C13A C15A 109.81(19) . . ?
C13A C15A Cs1C 103.13(15) . . ?
C13A C15A Cs1A 100.47(14) . . ?
C21A C16A C17A 122.38(17) . . ?
C21A C16A N2A 118.73(17) . . ?
C17A C16A N2A 118.88(16) . . ?
C18A C17A C16A 117.40(19) . . ?
C18A C17A C22A 120.33(19) . . ?
C16A C17A C22A 122.26(16) . . ?
C19A C18A C17A 121.5(2) . . ?
C18A C19A C20A 120.06(19) . . ?
C19A C20A C21A 120.9(2) . . ?
C16A C21A C20A 117.8(2) . . ?
C16A C21A C25A 121.87(17) . . ?
C20A C21A C25A 120.27(19) . . ?
C17A C22A C23A 110.95(17) . . ?
C17A C22A C24A 111.3(2) . . ?
C23A C22A C24A 111.0(2) . . ?
C27A C25A C21A 112.4(2) . . ?
C27A C25A C26A 111.9(2) . . ?
C21A C25A C26A 108.4(2) . . ?
C29A C28A C33A 112.30(16) . . ?
C29A C28A B1A 126.25(16) . . ?
C33A C28A B1A 121.14(16) . . ?
F1A C29A C28A 121.60(17) . . ?
F1A C29A C30A 113.91(18) . . ?
C28A C29A C30A 124.49(19) . . ?
F2A C30A C31A 119.9(2) . . ?
F2A C30A C29A 120.0(2) . . ?
C31A C30A C29A 120.1(2) . . ?
F3A C31A C30A 121.2(2) . . ?
F3A C31A C32A 120.3(2) . . ?
C30A C31A C32A 118.47(18) . . ?
F4A C32A C31A 119.37(19) . . ?
F4A C32A C33A 120.8(2) . . ?
C31A C32A C33A 119.8(2) . . ?
F5A C33A C32A 114.67(17) . . ?
F5A C33A C28A 120.46(16) . . ?
C32A C33A C28A 124.81(19) . . ?
C35A C34A C39A 112.8(2) . . ?
C35A C34A B1A 127.0(2) . . ?
C39A C34A B1A 120.1(2) . . ?
F6A C35A C34A 122.0(2) . . ?
F6A C35A C36A 114.0(3) . . ?
C34A C35A C36A 124.0(2) . . ?
F7A C36A C37A 119.1(2) . . ?
F7A C36A C35A 120.2(3) . . ?
C37A C36A C35A 120.7(3) . . ?
F8A C37A C36A 121.0(3) . . ?
F8A C37A C38A 120.5(3) . . ?
C36A C37A C38A 118.5(2) . . ?
F9A C38A C37A 120.4(2) . . ?
F9A C38A C39A 120.4(3) . . ?
C37A C38A C39A 119.2(2) . . ?
F10A C39A C38A 115.1(2) . . ?
F10A C39A C34A 120.3(2) . . ?
C38A C39A C34A 124.6(3) . . ?
C41A C40A C45A 118(2) . . ?
C41A C40A B1A 124.7(17) . . ?
C45A C40A B1A 117.0(16) . . ?
C40A C41A F11C 120.6(19) . . ?
C40A C41A C42A 122(3) . . ?
F11C C41A C42A 117(2) . . ?
F12C C42A C43A 137(3) . . ?
F12C C42A C41A 111(3) . . ?
C43A C42A C41A 112(3) . . ?
C44A C43A C42A 135(3) . . ?
C44A C43A F13C 119(3) . . ?
C42A C43A F13C 107(2) . . ?
C43A C44A F14C 129(3) . . ?
C43A C44A C45A 111(2) . . ?
F14C C44A C45A 119(3) . . ?
F15C C45A C40A 126.7(19) . . ?
F15C C45A C44A 110.9(19) . . ?
C40A C45A C44A 122(2) . . ?
O1A C46A C47A 102.9(4) . . ?
O1A C46A Cs1A 51.04(15) . . ?
C47A C46A Cs1A 130.1(4) . . ?
O1A C46A Cs1C 54.18(16) . . ?
C47A C46A Cs1C 127.5(4) . . ?
C46A C47A C48A 100.7(5) . . ?
C49A C48A C47A 102.8(4) . . ?
O1A C49A C48A 107.4(4) . . ?
O2A C50A C51A 106.9(4) . . ?
O2A C50A Cs1C 55.24(17) . . ?
C51A C50A Cs1C 159.2(3) . . ?
O2A C50A Cs1A 51.44(16) . . ?
C51A C50A Cs1A 157.2(3) . . ?
C52A C51A C50A 102.1(4) . . ?
C51A C52A C53A 103.0(4) . . ?
O2A C53A C52A 106.0(4) . . ?
O3A C54A C55A 104.7(4) . . ?
C56A C55A C54A 104.3(4) . . ?
C55A C56A C57A 102.9(4) . . ?
O3A C57A C56A 104.4(3) . . ?
C35C C34C B1A 123.4(17) . . ?
C35C C34C C39C 112.7(18) . . ?
B1A C34C C39C 123.8(16) . . ?
C34C C35C F6C 124.6(18) . . ?
C34C C35C C36C 127.9(19) . . ?
F6C C35C C36C 107.5(18) . . ?
C37C C36C F7C 125(2) . . ?
C37C C36C C35C 114.9(19) . . ?
F7C C36C C35C 120(2) . . ?
C36C C37C C38C 121.2(19) . . ?
C36C C37C F8C 118.6(19) . . ?
C38C C37C F8C 119.8(17) . . ?
C37C C38C F9C 120.4(17) . . ?
C37C C38C C39C 125.3(18) . . ?
F9C C38C C39C 114.2(17) . . ?
F10C C39C C38C 124.1(17) . . ?
F10C C39C C34C 118.4(16) . . ?
C38C C39C C34C 117.5(18) . . ?
C45C C40C C41C 112.4(2) . . ?
C45C C40C B1A 126.8(2) . . ?
C41C C40C B1A 120.8(2) . . ?
F11A C41C C42C 114.4(3) . . ?
F11A C41C C40C 120.6(2) . . ?
C42C C41C C40C 125.0(3) . . ?
F12A C42C C43C 119.4(3) . . ?
F12A C42C C41C 121.0(3) . . ?
C43C C42C C41C 119.7(3) . . ?
F13A C43C C42C 120.9(4) . . ?
F13A C43C C44C 120.7(3) . . ?
C42C C43C C44C 118.4(3) . . ?
F14A C44C C43C 120.0(2) . . ?
F14A C44C C45C 119.5(3) . . ?
C43C C44C C45C 120.5(3) . . ?
F15A C45C C44C 114.6(3) . . ?
F15A C45C C40C 121.4(2) . . ?
C44C C45C C40C 124.0(3) . . ?
O3A C54C C55C 118.4(8) . . ?
C54C C55C C56C 100.2(8) . . ?
C55C C56C C57C 97.0(8) . . ?
O3A C57C C56C 110.2(8) . . ?
O3A C57C Cs1C 39.4(4) . . ?
C56C C57C Cs1C 149.3(8) . . ?
C34C B1A C2A 121.9(8) . . ?
C2A B1A C40C 105.35(14) . . ?
C34C B1A C28A 103.6(8) . . ?
C2A B1A C28A 113.14(14) . . ?
C40C B1A C28A 112.08(16) . . ?
C2A B1A C34A 110.39(16) . . ?
C40C B1A C34A 109.04(18) . . ?
C28A B1A C34A 106.83(15) . . ?
C34C B1A C40A 115.3(10) . . ?
C2A B1A C40A 98.1(6) . . ?
C28A B1A C40A 103.7(6) . . ?
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
Cs1 O1 2.978(3) . ?
Cs1 O3 3.036(5) . ?
Cs1 O2 3.070(3) . ?
Cs1B O3B 2.958(6) . ?
Cs1B O2 2.988(3) . ?
Cs1B O1 3.079(3) . ?
F1 C29 1.346(2) . ?
F2 C30 1.343(3) . ?
F3 C31 1.341(2) . ?
F3 Cs1C 3.364(3) . ?
F3 Cs1A 3.617(2) . ?
F4 C32 1.352(3) . ?
F4 Cs1C 3.322(2) . ?
F4 Cs1A 3.4005(16) . ?
F5 C33 1.348(2) . ?
F6 C35 1.353(7) . ?
F7 C36 1.355(7) . ?
F8 C37 1.357(6) . ?
F9 C38 1.346(6) . ?
F10 C39 1.345(7) . ?
F11 C41 1.352(5) . ?
F12 C42 1.354(6) . ?
F13 C43 1.335(5) . ?
F14 C44 1.331(6) . ?
F15 C45 1.354(5) . ?
F6B C35B 1.382(12) . ?
F7B C36B 1.341(8) . ?
F8B C37B 1.334(7) . ?
F9B C38B 1.361(8) . ?
F10B C39B 1.347(8) . ?
F11B C41B 1.350(12) . ?
F12B C42B 1.359(13) . ?
F13B C43B 1.370(12) . ?
F14B C44B 1.346(13) . ?
F15B C45B 1.341(12) . ?
O1 C46 1.398(4) . ?
O1 C49 1.420(5) . ?
O2 C53 1.348(6) . ?
O2 C50 1.390(6) . ?
O2 C50B 1.488(12) . ?
O2 C53B 1.552(8) . ?
O3 C54 1.403(9) . ?
O3 C57 1.444(11) . ?
O3B C54B 1.383(12) . ?
O3B C57B 1.430(11) . ?
N1 C1 1.376(2) . ?
N1 C2 1.416(2) . ?
N1 C4 1.448(2) . ?
N2 C1 1.358(2) . ?
N2 C3 1.384(2) . ?
N2 C16 1.433(2) . ?
C2 C3 1.365(2) . ?
C2 B1 1.638(3) . ?
C4 C9 1.402(3) . ?
C4 C5 1.405(3) . ?
C5 C6 1.410(3) . ?
C5 C10 1.511(4) . ?
C6 C7 1.365(5) . ?
C7 C8 1.388(4) . ?
C8 C9 1.398(3) . ?
C9 C13 1.519(3) . ?
C10 C12 1.528(4) . ?
C10 C11 1.530(3) . ?
C13 C15 1.529(3) . ?
C13 C14 1.529(3) . ?
C16 C21 1.400(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.515(3) . ?
C18 C19 1.383(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.404(3) . ?
C21 C25 1.511(3) . ?
C22 C23 1.527(4) . ?
C22 C24 1.530(4) . ?
C25 C27 1.525(4) . ?
C25 C26 1.541(4) . ?
C28 C29 1.390(3) . ?
C28 C33 1.399(3) . ?
C28 B1 1.665(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.369(3) . ?
C31 C32 1.379(3) . ?
C32 C33 1.381(3) . ?
C34 C35 1.356(9) . ?
C34 C39 1.389(10) . ?
C34 B1 1.746(9) . ?
C35 C36 1.380(11) . ?
C36 C37 1.353(8) . ?
C37 C38 1.371(9) . ?
C38 C39 1.389(9) . ?
C40 C41 1.391(8) . ?
C40 C45 1.391(9) . ?
C40 B1 1.692(8) . ?
C41 C42 1.383(6) . ?
C42 C43 1.385(7) . ?
C43 C44 1.351(7) . ?
C44 C45 1.399(8) . ?
C46 C47 1.504(7) . ?
C47 C48 1.428(8) . ?
C48 C49 1.523(8) . ?
C50 C51 1.591(7) . ?
C51 C50B 1.461(12) . ?
C51 C52 1.517(5) . ?
C52 C53B 1.369(9) . ?
C52 C53 1.650(7) . ?
C54 C55 1.446(12) . ?
C55 C56 1.475(13) . ?
C56 C57 1.595(12) . ?
C34B C35B 1.367(13) . ?
C34B C39B 1.420(14) . ?
C34B B1 1.579(13) . ?
C35B C36B 1.428(15) . ?
C36B C37B 1.351(10) . ?
C37B C38B 1.380(10) . ?
C38B C39B 1.389(9) . ?
C40B C41B 1.379(17) . ?
C40B C45B 1.407(19) . ?
C40B B1 1.648(19) . ?
C41B C42B 1.434(16) . ?
C42B C43B 1.329(16) . ?
C43B C44B 1.324(15) . ?
C44B C45B 1.396(15) . ?
C54B C55B 1.463(15) . ?
C55B C56B 1.553(13) . ?
C56B C57B 1.420(14) . ?
Cs1A O1A 2.986(2) . ?
Cs1A O2A 3.020(2) . ?
Cs1A O3A 3.095(3) . ?
Cs1C O3A 2.835(4) . ?
Cs1C O2A 3.092(3) . ?
Cs1C O1A 3.129(3) . ?
F1A C29A 1.343(2) . ?
F2A C30A 1.345(3) . ?
F3A C31A 1.347(2) . ?
F4A C32A 1.349(2) . ?
F5A C33A 1.348(2) . ?
F6A C35A 1.351(3) . ?
F7A C36A 1.348(3) . ?
F8A C37A 1.344(3) . ?
F9A C38A 1.342(3) . ?
F10A C39A 1.350(3) . ?
F11A C41C 1.351(3) . ?
F12A C42C 1.346(4) . ?
F13A C43C 1.342(3) . ?
F14A C44C 1.349(3) . ?
F15A C45C 1.346(4) . ?
F6C C35C 1.39(2) . ?
F7C C36C 1.32(3) . ?
F8C C37C 1.39(2) . ?
F9C C38C 1.39(2) . ?
F10C C39C 1.30(2) . ?
F11C C41A 1.36(3) . ?
F12C C42A 1.34(4) . ?
F13C C43A 1.43(3) . ?
F14C C44A 1.24(3) . ?
F15C C45A 1.31(2) . ?
O1A C46A 1.432(5) . ?
O1A C49A 1.434(5) . ?
O2A C50A 1.415(5) . ?
O2A C53A 1.422(5) . ?
O3A C57A 1.321(5) . ?
O3A C54C 1.417(11) . ?
O3A C54A 1.482(6) . ?
O3A C57C 1.495(12) . ?
N1A C1A 1.378(2) . ?
N1A C2A 1.415(2) . ?
N1A C4A 1.437(2) . ?
N2A C1A 1.353(2) . ?
N2A C3A 1.388(2) . ?
N2A C16A 1.436(2) . ?
C2A C3A 1.362(2) . ?
C2A B1A 1.639(3) . ?
C4A C9A 1.401(3) . ?
C4A C5A 1.414(3) . ?
C5A C6A 1.391(3) . ?
C5A C10A 1.525(4) . ?
C6A C7A 1.378(4) . ?
C7A C8A 1.402(4) . ?
C8A C9A 1.394(3) . ?
C9A C13A 1.524(3) . ?
C10A C12A 1.533(4) . ?
C10A C11A 1.537(3) . ?
C13A C14A 1.530(3) . ?
C13A C15A 1.532(3) . ?
C16A C21A 1.398(3) . ?
C16A C17A 1.401(3) . ?
C17A C18A 1.400(3) . ?
C17A C22A 1.515(3) . ?
C18A C19A 1.380(3) . ?
C19A C20A 1.383(3) . ?
C20A C21A 1.404(3) . ?
C21A C25A 1.515(3) . ?
C22A C23A 1.526(4) . ?
C22A C24A 1.529(3) . ?
C25A C27A 1.511(4) . ?
C25A C26A 1.548(4) . ?
C28A C29A 1.393(3) . ?
C28A C33A 1.396(2) . ?
C28A B1A 1.676(3) . ?
C29A C30A 1.393(3) . ?
C30A C31A 1.364(3) . ?
C31A C32A 1.377(3) . ?
C32A C33A 1.384(3) . ?
C34A C35A 1.381(4) . ?
C34A C39A 1.401(3) . ?
C34A B1A 1.696(4) . ?
C35A C36A 1.386(3) . ?
C36A C37A 1.370(4) . ?
C37A C38A 1.372(4) . ?
C38A C39A 1.391(4) . ?
C40A C41A 1.35(3) . ?
C40A C45A 1.37(3) . ?
C40A B1A 1.78(2) . ?
C41A C42A 1.51(4) . ?
C42A C43A 1.35(4) . ?
C43A C44A 1.23(4) . ?
C44A C45A 1.54(3) . ?
C46A C47A 1.511(7) . ?
C47A C48A 1.517(9) . ?
C48A C49A 1.458(7) . ?
C50A C51A 1.498(6) . ?
C51A C52A 1.466(8) . ?
C52A C53A 1.499(7) . ?
C54A C55A 1.502(8) . ?
C55A C56A 1.489(6) . ?
C56A C57A 1.521(5) . ?
C34C C35C 1.28(2) . ?
C34C B1A 1.46(2) . ?
C34C C39C 1.47(3) . ?
C35C C36C 1.53(3) . ?
C36C C37C 1.27(3) . ?
C37C C38C 1.31(3) . ?
C38C C39C 1.41(3) . ?
C40C C45C 1.399(4) . ?
C40C C41C 1.400(4) . ?
C40C B1A 1.670(3) . ?
C41C C42C 1.384(3) . ?
C42C C43C 1.372(5) . ?
C43C C44C 1.377(5) . ?
C44C C45C 1.387(3) . ?
C54C C55C 1.498(12) . ?
C55C C56C 1.505(12) . ?
C56C C57C 1.546(13) . ?
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
C3 N2 C1 N1 -0.4(2) . . . . ?
C16 N2 C1 N1 178.62(16) . . . . ?
C3 N2 C1 Cs1 174.60(19) . . . . ?
C16 N2 C1 Cs1 -6.4(4) . . . . ?
C3 N2 C1 Cs1B 178.9(2) . . . . ?
C16 N2 C1 Cs1B -2.0(4) . . . . ?
C2 N1 C1 N2 0.5(2) . . . . ?
C4 N1 C1 N2 -176.85(15) . . . . ?
C2 N1 C1 Cs1 -176.76(11) . . . . ?
C4 N1 C1 Cs1 5.85(18) . . . . ?
C2 N1 C1 Cs1B -179.13(11) . . . . ?
C4 N1 C1 Cs1B 3.48(17) . . . . ?
C1 N1 C2 C3 -0.5(2) . . . . ?
C4 N1 C2 C3 176.49(17) . . . . ?
C1 N1 C2 B1 179.29(18) . . . . ?
C4 N1 C2 B1 -3.8(3) . . . . ?
N1 C2 C3 N2 0.17(19) . . . . ?
B1 C2 C3 N2 -179.61(16) . . . . ?
C1 N2 C3 C2 0.2(2) . . . . ?
C16 N2 C3 C2 -178.90(16) . . . . ?
C1 N1 C4 C9 80.8(2) . . . . ?
C2 N1 C4 C9 -96.1(2) . . . . ?
C1 N1 C4 C5 -92.9(2) . . . . ?
C2 N1 C4 C5 90.2(2) . . . . ?
C1 N1 C4 Cs1B -3.12(16) . . . . ?
C2 N1 C4 Cs1B 179.97(15) . . . . ?
C1 N1 C4 Cs1 -5.11(16) . . . . ?
C2 N1 C4 Cs1 177.98(16) . . . . ?
C9 C4 C5 C6 0.4(3) . . . . ?
N1 C4 C5 C6 173.90(19) . . . . ?
Cs1B C4 C5 C6 78.90(19) . . . . ?
Cs1 C4 C5 C6 81.17(19) . . . . ?
C9 C4 C5 C10 -176.5(2) . . . . ?
N1 C4 C5 C10 -3.0(3) . . . . ?
Cs1B C4 C5 C10 -98.0(2) . . . . ?
Cs1 C4 C5 C10 -95.7(2) . . . . ?
C9 C4 C5 Cs1 -80.74(18) . . . . ?
N1 C4 C5 Cs1 92.73(16) . . . . ?
C9 C4 C5 Cs1B -78.48(18) . . . . ?
N1 C4 C5 Cs1B 95.00(16) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C10 C5 C6 C7 176.3(2) . . . . ?
Cs1 C5 C6 C7 69.5(3) . . . . ?
Cs1B C5 C6 C7 67.6(3) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C6 C7 C8 Cs1B -64.3(3) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
Cs1B C8 C9 C4 73.35(17) . . . . ?
C7 C8 C9 C13 -179.5(2) . . . . ?
Cs1B C8 C9 C13 -106.09(18) . . . . ?
C7 C8 C9 Cs1B -73.4(2) . . . . ?
C7 C8 C9 Cs1 -71.7(2) . . . . ?
C5 C4 C9 C8 -0.1(3) . . . . ?
N1 C4 C9 C8 -173.65(18) . . . . ?
Cs1B C4 C9 C8 -81.35(18) . . . . ?
Cs1 C4 C9 C8 -81.73(19) . . . . ?
C5 C4 C9 C13 179.30(19) . . . . ?
N1 C4 C9 C13 5.8(3) . . . . ?
Cs1B C4 C9 C13 98.07(19) . . . . ?
Cs1 C4 C9 C13 97.69(19) . . . . ?
C5 C4 C9 Cs1B 81.23(18) . . . . ?
N1 C4 C9 Cs1B -92.30(15) . . . . ?
C5 C4 C9 Cs1 81.62(18) . . . . ?
N1 C4 C9 Cs1 -91.91(15) . . . . ?
C4 C5 C10 C12 93.2(3) . . . . ?
C6 C5 C10 C12 -83.6(3) . . . . ?
Cs1 C5 C10 C12 15.7(2) . . . . ?
Cs1B C5 C10 C12 15.5(2) . . . . ?
C4 C5 C10 C11 -143.2(2) . . . . ?
C6 C5 C10 C11 40.1(3) . . . . ?
Cs1 C5 C10 C11 139.40(18) . . . . ?
Cs1B C5 C10 C11 139.16(18) . . . . ?
C5 C10 C12 Cs1 -15.8(2) . . . . ?
C11 C10 C12 Cs1 -141.4(2) . . . . ?
C5 C10 C12 Cs1B -14.9(2) . . . . ?
C11 C10 C12 Cs1B -140.6(2) . . . . ?
C8 C9 C13 C15 77.1(3) . . . . ?
C4 C9 C13 C15 -102.3(2) . . . . ?
Cs1B C9 C13 C15 -20.28(19) . . . . ?
Cs1 C9 C13 C15 -22.40(19) . . . . ?
C8 C9 C13 C14 -47.0(3) . . . . ?
C4 C9 C13 C14 133.6(2) . . . . ?
Cs1B C9 C13 C14 -144.44(18) . . . . ?
Cs1 C9 C13 C14 -146.56(18) . . . . ?
C9 C13 C15 Cs1B 19.53(18) . . . . ?
C14 C13 C15 Cs1B 145.39(18) . . . . ?
C9 C13 C15 Cs1 21.25(18) . . . . ?
C14 C13 C15 Cs1 147.10(18) . . . . ?
C1 N2 C16 C21 95.4(2) . . . . ?
C3 N2 C16 C21 -85.6(2) . . . . ?
C1 N2 C16 C17 -86.8(2) . . . . ?
C3 N2 C16 C17 92.1(2) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
N2 C16 C17 C18 -177.36(19) . . . . ?
C21 C16 C17 C22 -179.1(2) . . . . ?
N2 C16 C17 C22 3.1(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C22 C17 C18 C19 178.8(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C17 C16 C21 C20 0.6(3) . . . . ?
N2 C16 C21 C20 178.3(2) . . . . ?
C17 C16 C21 C25 177.6(2) . . . . ?
N2 C16 C21 C25 -4.7(3) . . . . ?
C19 C20 C21 C16 -1.3(4) . . . . ?
C19 C20 C21 C25 -178.3(3) . . . . ?
C18 C17 C22 C23 64.4(3) . . . . ?
C16 C17 C22 C23 -116.1(3) . . . . ?
C18 C17 C22 C24 -59.7(3) . . . . ?
C16 C17 C22 C24 119.7(2) . . . . ?
C16 C21 C25 C27 138.4(2) . . . . ?
C20 C21 C25 C27 -44.7(3) . . . . ?
C16 C21 C25 C26 -97.5(3) . . . . ?
C20 C21 C25 C26 79.4(3) . . . . ?
C33 C28 C29 F1 178.77(17) . . . . ?
B1 C28 C29 F1 6.7(3) . . . . ?
C33 C28 C29 C30 0.8(3) . . . . ?
B1 C28 C29 C30 -171.22(18) . . . . ?
F1 C29 C30 F2 -0.3(3) . . . . ?
C28 C29 C30 F2 177.84(18) . . . . ?
F1 C29 C30 C31 -179.57(19) . . . . ?
C28 C29 C30 C31 -1.5(3) . . . . ?
Cs1C F3 C31 C30 -146.37(17) . . . . ?
Cs1A F3 C31 C30 -145.50(17) . . . . ?
Cs1C F3 C31 C32 33.0(3) . . . . ?
Cs1A F3 C31 C32 33.9(2) . . . . ?
F2 C30 C31 F3 0.9(3) . . . . ?
C29 C30 C31 F3 -179.74(19) . . . . ?
F2 C30 C31 C32 -178.47(19) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
Cs1C F4 C32 C31 -31.0(3) . . . . ?
Cs1A F4 C32 C31 -36.1(3) . . . . ?
Cs1C F4 C32 C33 146.03(17) . . . . ?
Cs1A F4 C32 C33 140.92(16) . . . . ?
F3 C31 C32 F4 -2.1(3) . . . . ?
C30 C31 C32 F4 177.3(2) . . . . ?
F3 C31 C32 C33 -179.1(2) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
F4 C32 C33 F5 -1.1(3) . . . . ?
C31 C32 C33 F5 175.86(19) . . . . ?
F4 C32 C33 C28 -177.96(19) . . . . ?
C31 C32 C33 C28 -1.0(3) . . . . ?
C29 C28 C33 F5 -176.27(16) . . . . ?
B1 C28 C33 F5 -3.6(3) . . . . ?
C29 C28 C33 C32 0.4(3) . . . . ?
B1 C28 C33 C32 173.05(18) . . . . ?
C39 C34 C35 F6 -176.9(8) . . . . ?
B1 C34 C35 F6 5.1(13) . . . . ?
C39 C34 C35 C36 2.4(12) . . . . ?
B1 C34 C35 C36 -175.6(7) . . . . ?
F6 C35 C36 C37 179.7(7) . . . . ?
C34 C35 C36 C37 0.3(11) . . . . ?
F6 C35 C36 F7 -1.8(9) . . . . ?
C34 C35 C36 F7 178.8(7) . . . . ?
F7 C36 C37 F8 0.0(10) . . . . ?
C35 C36 C37 F8 178.6(6) . . . . ?
F7 C36 C37 C38 -179.8(6) . . . . ?
C35 C36 C37 C38 -1.3(10) . . . . ?
C36 C37 C38 F9 -179.0(6) . . . . ?
F8 C37 C38 F9 1.1(10) . . . . ?
C36 C37 C38 C39 -0.5(10) . . . . ?
F8 C37 C38 C39 179.6(6) . . . . ?
F9 C38 C39 F10 2.9(10) . . . . ?
C37 C38 C39 F10 -175.6(6) . . . . ?
F9 C38 C39 C34 -177.9(7) . . . . ?
C37 C38 C39 C34 3.6(11) . . . . ?
C35 C34 C39 F10 174.8(7) . . . . ?
B1 C34 C39 F10 -7.0(10) . . . . ?
C35 C34 C39 C38 -4.3(12) . . . . ?
B1 C34 C39 C38 173.9(6) . . . . ?
C45 C40 C41 F11 -176.7(6) . . . . ?
B1 C40 C41 F11 10.1(10) . . . . ?
C45 C40 C41 C42 0.9(10) . . . . ?
B1 C40 C41 C42 -172.3(5) . . . . ?
F11 C41 C42 F12 -1.3(7) . . . . ?
C40 C41 C42 F12 -179.0(6) . . . . ?
F11 C41 C42 C43 177.5(4) . . . . ?
C40 C41 C42 C43 -0.2(8) . . . . ?
F12 C42 C43 F13 -1.3(7) . . . . ?
C41 C42 C43 F13 179.9(4) . . . . ?
F12 C42 C43 C44 177.9(4) . . . . ?
C41 C42 C43 C44 -0.9(7) . . . . ?
F13 C43 C44 F14 -1.3(7) . . . . ?
C42 C43 C44 F14 179.5(4) . . . . ?
F13 C43 C44 C45 -179.7(5) . . . . ?
C42 C43 C44 C45 1.1(7) . . . . ?
C41 C40 C45 F15 -178.9(6) . . . . ?
B1 C40 C45 F15 -6.0(11) . . . . ?
C41 C40 C45 C44 -0.7(10) . . . . ?
B1 C40 C45 C44 172.3(6) . . . . ?
F14 C44 C45 F15 -0.3(7) . . . . ?
C43 C44 C45 F15 178.0(5) . . . . ?
F14 C44 C45 C40 -178.7(6) . . . . ?
C43 C44 C45 C40 -0.4(9) . . . . ?
C49 O1 C46 C47 -7.6(5) . . . . ?
Cs1 O1 C46 C47 166.9(3) . . . . ?
Cs1B O1 C46 C47 169.1(3) . . . . ?
O1 C46 C47 C48 28.2(6) . . . . ?
C46 C47 C48 C49 -36.3(6) . . . . ?
C46 O1 C49 C48 -14.6(5) . . . . ?
Cs1 O1 C49 C48 170.5(3) . . . . ?
Cs1B O1 C49 C48 168.3(3) . . . . ?
C46 O1 C49 Cs1 174.9(4) . . . . ?
C47 C48 C49 O1 31.9(6) . . . . ?
C47 C48 C49 Cs1 42.5(9) . . . . ?
C53 O2 C50 C51 -13.1(7) . . . . ?
Cs1 O2 C50 C51 164.3(2) . . . . ?
O2 C50 C51 C52 36.5(5) . . . . ?
C50B C51 C52 C53B 47.8(7) . . . . ?
C50 C51 C52 C53 -41.4(4) . . . . ?
C50 O2 C53 C52 -14.1(6) . . . . ?
Cs1 O2 C53 C52 168.6(2) . . . . ?
C51 C52 C53 O2 36.0(5) . . . . ?
C57 O3 C54 C55 -15.1(9) . . . . ?
Cs1 O3 C54 C55 -153.1(5) . . . . ?
O3 C54 C55 C56 38.6(7) . . . . ?
C54 C55 C56 C57 -43.3(7) . . . . ?
C54 O3 C57 C56 -13.0(9) . . . . ?
Cs1 O3 C57 C56 137.7(5) . . . . ?
C54 O3 C57 Cs1 -150.7(6) . . . . ?
C55 C56 C57 O3 35.1(9) . . . . ?
C55 C56 C57 Cs1 83.2(9) . . . . ?
C39B C34B C35B F6B -177.8(9) . . . . ?
B1 C34B C35B F6B 6.2(16) . . . . ?
C39B C34B C35B C36B 2.1(16) . . . . ?
B1 C34B C35B C36B -174.0(9) . . . . ?
C34B C35B C36B F7B 179.7(10) . . . . ?
F6B C35B C36B F7B -0.5(12) . . . . ?
C34B C35B C36B C37B 0.0(15) . . . . ?
F6B C35B C36B C37B 179.9(8) . . . . ?
F7B C36B C37B F8B -0.2(10) . . . . ?
C35B C36B C37B F8B 179.5(7) . . . . ?
F7B C36B C37B C38B 178.7(6) . . . . ?
C35B C36B C37B C38B -1.6(11) . . . . ?
F8B C37B C38B F9B 0.2(9) . . . . ?
C36B C37B C38B F9B -178.7(6) . . . . ?
F8B C37B C38B C39B 179.8(6) . . . . ?
C36B C37B C38B C39B 0.9(10) . . . . ?
F9B C38B C39B F10B 4.1(9) . . . . ?
C37B C38B C39B F10B -175.6(6) . . . . ?
F9B C38B C39B C34B -178.8(8) . . . . ?
C37B C38B C39B C34B 1.5(12) . . . . ?
C35B C34B C39B F10B 174.2(8) . . . . ?
B1 C34B C39B F10B -9.6(13) . . . . ?
C35B C34B C39B C38B -2.8(14) . . . . ?
B1 C34B C39B C38B 173.4(7) . . . . ?
C45B C40B C41B F11B -176.4(12) . . . . ?
B1 C40B C41B F11B 3(2) . . . . ?
C45B C40B C41B C42B 1(2) . . . . ?
B1 C40B C41B C42B 179.6(10) . . . . ?
F11B C41B C42B C43B 176.9(10) . . . . ?
C40B C41B C42B C43B -0.2(18) . . . . ?
F11B C41B C42B F12B -1.4(15) . . . . ?
C40B C41B C42B F12B -178.5(12) . . . . ?
F12B C42B C43B C44B 178.8(10) . . . . ?
C41B C42B C43B C44B 0.6(16) . . . . ?
F12B C42B C43B F13B -2.5(15) . . . . ?
C41B C42B C43B F13B 179.3(9) . . . . ?
C42B C43B C44B F14B 178.9(9) . . . . ?
F13B C43B C44B F14B 0.3(16) . . . . ?
C42B C43B C44B C45B -1.5(17) . . . . ?
F13B C43B C44B C45B 179.9(9) . . . . ?
C43B C44B C45B F15B -179.6(10) . . . . ?
F14B C44B C45B F15B 0.0(15) . . . . ?
C43B C44B C45B C40B 2.0(19) . . . . ?
F14B C44B C45B C40B -178.4(12) . . . . ?
C41B C40B C45B F15B -179.8(12) . . . . ?
B1 C40B C45B F15B 1(2) . . . . ?
C41B C40B C45B C44B -1(2) . . . . ?
B1 C40B C45B C44B 179.7(12) . . . . ?
C52 C51 C50B O2 -41.0(8) . . . . ?
C53B O2 C50B C51 20.2(9) . . . . ?
Cs1B O2 C50B C51 -162.8(4) . . . . ?
C51 C52 C53B O2 -35.6(6) . . . . ?
C50B O2 C53B C52 10.6(8) . . . . ?
Cs1B O2 C53B C52 -166.0(3) . . . . ?
C57B O3B C54B C55B 33.0(11) . . . . ?
Cs1B O3B C54B C55B -119.9(9) . . . . ?
O3B C54B C55B C56B -15.8(12) . . . . ?
C54B C55B C56B C57B -7.1(12) . . . . ?
C55B C56B C57B O3B 26.7(11) . . . . ?
C55B C56B C57B Cs1B 73.6(9) . . . . ?
C54B O3B C57B C56B -37.4(10) . . . . ?
Cs1B O3B C57B C56B 122.5(7) . . . . ?
C54B O3B C57B Cs1B -159.9(8) . . . . ?
C35B C34B B1 C2 6.7(13) . . . . ?
C39B C34B B1 C2 -168.9(7) . . . . ?
C35B C34B B1 C28 133.7(10) . . . . ?
C39B C34B B1 C28 -41.9(10) . . . . ?
C3 C2 B1 C34B -85.4(5) . . . . ?
N1 C2 B1 C34B 94.9(5) . . . . ?
C3 C2 B1 C40B 23.3(5) . . . . ?
N1 C2 B1 C40B -156.4(5) . . . . ?
C3 C2 B1 C28 153.32(17) . . . . ?
N1 C2 B1 C28 -26.4(3) . . . . ?
C3 C2 B1 C40 35.6(3) . . . . ?
N1 C2 B1 C40 -144.1(3) . . . . ?
C3 C2 B1 C34 -87.6(4) . . . . ?
N1 C2 B1 C34 92.7(4) . . . . ?
C41B C40B B1 C2 50.8(14) . . . . ?
C45B C40B B1 C2 -130.4(15) . . . . ?
C41B C40B B1 C28 -77.9(15) . . . . ?
C45B C40B B1 C28 101.0(15) . . . . ?
C29 C28 B1 C34B 120.4(4) . . . . ?
C33 C28 B1 C34B -51.1(4) . . . . ?
C29 C28 B1 C2 -109.9(2) . . . . ?
C33 C28 B1 C2 78.6(2) . . . . ?
C29 C28 B1 C40B 14.8(7) . . . . ?
C33 C28 B1 C40B -156.7(6) . . . . ?
C29 C28 B1 C40 4.3(4) . . . . ?
C33 C28 B1 C40 -167.2(3) . . . . ?
C29 C28 B1 C34 131.5(3) . . . . ?
C33 C28 B1 C34 -40.0(4) . . . . ?
C41 C40 B1 C2 47.3(7) . . . . ?
C45 C40 B1 C2 -125.0(7) . . . . ?
C41 C40 B1 C28 -74.2(7) . . . . ?
C45 C40 B1 C28 113.5(7) . . . . ?
C35 C34 B1 C2 14.2(9) . . . . ?
C39 C34 B1 C2 -163.7(6) . . . . ?
C35 C34 B1 C28 137.4(8) . . . . ?
C39 C34 B1 C28 -40.5(7) . . . . ?
C3A N2A C1A N1A -0.2(2) . . . . ?
C16A N2A C1A N1A 178.99(16) . . . . ?
C3A N2A C1A Cs1A 176.8(2) . . . . ?
C16A N2A C1A Cs1A -4.0(4) . . . . ?
C3A N2A C1A Cs1C -172.0(2) . . . . ?
C16A N2A C1A Cs1C 7.1(4) . . . . ?
C2A N1A C1A N2A 0.2(2) . . . . ?
C4A N1A C1A N2A -177.56(15) . . . . ?
C2A N1A C1A Cs1A -178.35(11) . . . . ?
C4A N1A C1A Cs1A 3.88(17) . . . . ?
C2A N1A C1A Cs1C 176.24(12) . . . . ?
C4A N1A C1A Cs1C -1.54(18) . . . . ?
C1A N1A C2A C3A -0.2(2) . . . . ?
C4A N1A C2A C3A 177.25(18) . . . . ?
C1A N1A C2A B1A -179.64(18) . . . . ?
C4A N1A C2A B1A -2.2(3) . . . . ?
N1A C2A C3A N2A 0.03(19) . . . . ?
B1A C2A C3A N2A 179.57(16) . . . . ?
C1A N2A C3A C2A 0.1(2) . . . . ?
C16A N2A C3A C2A -179.08(16) . . . . ?
C1A N1A C4A C9A 83.3(2) . . . . ?
C2A N1A C4A C9A -94.0(2) . . . . ?
C1A N1A C4A C5A -90.9(2) . . . . ?
C2A N1A C4A C5A 91.8(2) . . . . ?
C1A N1A C4A Cs1A -3.60(16) . . . . ?
C2A N1A C4A Cs1A 179.04(15) . . . . ?
C1A N1A C4A Cs1C 1.43(17) . . . . ?
C2A N1A C4A Cs1C -175.93(16) . . . . ?
C9A C4A C5A C6A -0.5(3) . . . . ?
N1A C4A C5A C6A 173.38(18) . . . . ?
Cs1A C4A C5A C6A 78.17(18) . . . . ?
Cs1C C4A C5A C6A 75.23(18) . . . . ?
C9A C4A C5A C10A -178.02(18) . . . . ?
N1A C4A C5A C10A -4.1(3) . . . . ?
Cs1A C4A C5A C10A -99.34(18) . . . . ?
Cs1C C4A C5A C10A -102.27(18) . . . . ?
C9A C4A C5A Cs1A -78.68(17) . . . . ?
N1A C4A C5A Cs1A 95.21(14) . . . . ?
C9A C4A C5A Cs1C -75.75(17) . . . . ?
N1A C4A C5A Cs1C 98.15(15) . . . . ?
C4A C5A C6A C7A 0.1(3) . . . . ?
C10A C5A C6A C7A 177.6(2) . . . . ?
Cs1A C5A C6A C7A 69.9(2) . . . . ?
Cs1C C5A C6A C7A 65.6(2) . . . . ?
C4A C5A C6A Cs1A -69.75(16) . . . . ?
C10A C5A C6A Cs1A 107.76(19) . . . . ?
C5A C6A C7A C8A 0.3(4) . . . . ?
Cs1A C6A C7A C8A 63.8(2) . . . . ?
C6A C7A C8A C9A -0.3(4) . . . . ?
C6A C7A C8A Cs1C -66.8(2) . . . . ?
C6A C7A C8A Cs1A -64.0(2) . . . . ?
C7A C8A C9A C4A -0.1(3) . . . . ?
Cs1C C8A C9A C4A 75.03(16) . . . . ?
Cs1A C8A C9A C4A 70.22(15) . . . . ?
C7A C8A C9A C13A -179.0(2) . . . . ?
Cs1C C8A C9A C13A -103.83(18) . . . . ?
Cs1A C8A C9A C13A -108.64(17) . . . . ?
C7A C8A C9A Cs1C -75.1(2) . . . . ?
C7A C8A C9A Cs1A -70.3(2) . . . . ?
C5A C4A C9A C8A 0.5(3) . . . . ?
N1A C4A C9A C8A -173.39(17) . . . . ?
Cs1A C4A C9A C8A -78.34(17) . . . . ?
Cs1C C4A C9A C8A -80.09(17) . . . . ?
C5A C4A C9A C13A 179.36(18) . . . . ?
N1A C4A C9A C13A 5.5(3) . . . . ?
Cs1A C4A C9A C13A 100.51(17) . . . . ?
Cs1C C4A C9A C13A 98.76(17) . . . . ?
C5A C4A C9A Cs1C 80.60(17) . . . . ?
N1A C4A C9A Cs1C -93.30(14) . . . . ?
C5A C4A C9A Cs1A 78.85(17) . . . . ?
N1A C4A C9A Cs1A -95.06(14) . . . . ?
C6A C5A C10A C12A -86.4(3) . . . . ?
C4A C5A C10A C12A 91.0(3) . . . . ?
Cs1A C5A C10A C12A 10.9(2) . . . . ?
Cs1C C5A C10A C12A 12.6(2) . . . . ?
C6A C5A C10A C11A 36.6(3) . . . . ?
C4A C5A C10A C11A -146.0(2) . . . . ?
Cs1A C5A C10A C11A 133.83(17) . . . . ?
Cs1C C5A C10A C11A 135.55(17) . . . . ?
C5A C10A C12A Cs1A -10.4(2) . . . . ?
C11A C10A C12A Cs1A -135.0(2) . . . . ?
C8A C9A C13A C14A -40.4(3) . . . . ?
C4A C9A C13A C14A 140.8(2) . . . . ?
Cs1C C9A C13A C14A -134.81(17) . . . . ?
Cs1A C9A C13A C14A -138.05(16) . . . . ?
C8A C9A C13A C15A 83.6(2) . . . . ?
C4A C9A C13A C15A -95.2(2) . . . . ?
Cs1C C9A C13A C15A -10.79(18) . . . . ?
Cs1A C9A C13A C15A -14.03(18) . . . . ?
C9A C13A C15A Cs1C 10.76(18) . . . . ?
C14A C13A C15A Cs1C 136.70(18) . . . . ?
C9A C13A C15A Cs1A 13.05(17) . . . . ?
C14A C13A C15A Cs1A 139.00(17) . . . . ?
C1A N2A C16A C21A 89.5(2) . . . . ?
C3A N2A C16A C21A -91.4(2) . . . . ?
C1A N2A C16A C17A -91.4(2) . . . . ?
C3A N2A C16A C17A 87.7(2) . . . . ?
C21A C16A C17A C18A 0.2(3) . . . . ?
N2A C16A C17A C18A -178.84(18) . . . . ?
C21A C16A C17A C22A -178.7(2) . . . . ?
N2A C16A C17A C22A 2.3(3) . . . . ?
C16A C17A C18A C19A -0.5(3) . . . . ?
C22A C17A C18A C19A 178.5(2) . . . . ?
C17A C18A C19A C20A -0.1(4) . . . . ?
C18A C19A C20A C21A 0.9(4) . . . . ?
C17A C16A C21A C20A 0.6(3) . . . . ?
N2A C16A C21A C20A 179.60(18) . . . . ?
C17A C16A C21A C25A 177.1(2) . . . . ?
N2A C16A C21A C25A -3.8(3) . . . . ?
C19A C20A C21A C16A -1.1(3) . . . . ?
C19A C20A C21A C25A -177.7(2) . . . . ?
C18A C17A C22A C23A 66.8(3) . . . . ?
C16A C17A C22A C23A -114.3(2) . . . . ?
C18A C17A C22A C24A -57.3(3) . . . . ?
C16A C17A C22A C24A 121.5(2) . . . . ?
C16A C21A C25A C27A 132.0(2) . . . . ?
C20A C21A C25A C27A -51.4(3) . . . . ?
C16A C21A C25A C26A -103.7(2) . . . . ?
C20A C21A C25A C26A 72.8(3) . . . . ?
C33A C28A C29A F1A -179.28(17) . . . . ?
B1A C28A C29A F1A 7.1(3) . . . . ?
C33A C28A C29A C30A 1.2(3) . . . . ?
B1A C28A C29A C30A -172.39(18) . . . . ?
F1A C29A C30A F2A -0.9(3) . . . . ?
C28A C29A C30A F2A 178.58(18) . . . . ?
F1A C29A C30A C31A 178.74(19) . . . . ?
C28A C29A C30A C31A -1.7(3) . . . . ?
Cs1B F3A C31A C30A -143.18(18) 1_545 . . . ?
Cs1 F3A C31A C30A -143.29(18) 1_545 . . . ?
Cs1B F3A C31A C32A 36.4(2) 1_545 . . . ?
Cs1 F3A C31A C32A 36.3(2) 1_545 . . . ?
F2A C30A C31A F3A 0.0(3) . . . . ?
C29A C30A C31A F3A -179.71(19) . . . . ?
F2A C30A C31A C32A -179.59(19) . . . . ?
C29A C30A C31A C32A 0.7(3) . . . . ?
Cs1B F4A C32A C31A -36.8(3) 1_545 . . . ?
Cs1 F4A C32A C31A -38.4(3) 1_545 . . . ?
Cs1B F4A C32A C33A 140.50(16) 1_545 . . . ?
Cs1 F4A C32A C33A 138.85(16) 1_545 . . . ?
F3A C31A C32A F4A -1.7(3) . . . . ?
C30A C31A C32A F4A 177.9(2) . . . . ?
F3A C31A C32A C33A -178.99(19) . . . . ?
C30A C31A C32A C33A 0.6(3) . . . . ?
F4A C32A C33A F5A -1.1(3) . . . . ?
C31A C32A C33A F5A 176.18(18) . . . . ?
F4A C32A C33A C28A -178.32(18) . . . . ?
C31A C32A C33A C28A -1.1(3) . . . . ?
C29A C28A C33A F5A -176.94(16) . . . . ?
B1A C28A C33A F5A -2.9(3) . . . . ?
C29A C28A C33A C32A 0.2(3) . . . . ?
B1A C28A C33A C32A 174.16(18) . . . . ?
C39A C34A C35A F6A -177.0(2) . . . . ?
B1A C34A C35A F6A 5.3(4) . . . . ?
C39A C34A C35A C36A 3.4(4) . . . . ?
B1A C34A C35A C36A -174.3(2) . . . . ?
F6A C35A C36A F7A -0.9(4) . . . . ?
C34A C35A C36A F7A 178.7(2) . . . . ?
F6A C35A C36A C37A 179.9(3) . . . . ?
C34A C35A C36A C37A -0.5(4) . . . . ?
F7A C36A C37A F8A 0.1(4) . . . . ?
C35A C36A C37A F8A 179.3(3) . . . . ?
F7A C36A C37A C38A 179.6(3) . . . . ?
C35A C36A C37A C38A -1.2(4) . . . . ?
F8A C37A C38A F9A -0.2(4) . . . . ?
C36A C37A C38A F9A -179.7(3) . . . . ?
F8A C37A C38A C39A 179.2(3) . . . . ?
C36A C37A C38A C39A -0.3(4) . . . . ?
F9A C38A C39A F10A 3.3(4) . . . . ?
C37A C38A C39A F10A -176.1(3) . . . . ?
F9A C38A C39A C34A -177.0(3) . . . . ?
C37A C38A C39A C34A 3.6(4) . . . . ?
C35A C34A C39A F10A 174.7(2) . . . . ?
B1A C34A C39A F10A -7.4(4) . . . . ?
C35A C34A C39A C38A -5.0(4) . . . . ?
B1A C34A C39A C38A 172.9(2) . . . . ?
C45A C40A C41A F11C -173.2(18) . . . . ?
B1A C40A C41A F11C 17(3) . . . . ?
C45A C40A C41A C42A -1(3) . . . . ?
B1A C40A C41A C42A -170.9(18) . . . . ?
C40A C41A C42A F12C -178(2) . . . . ?
F11C C41A C42A F12C -5(3) . . . . ?
C40A C41A C42A C43A 2(3) . . . . ?
F11C C41A C42A C43A 174(2) . . . . ?
F12C C42A C43A C44A 178(3) . . . . ?
C41A C42A C43A C44A -2(5) . . . . ?
F12C C42A C43A F13C -3(5) . . . . ?
C41A C42A C43A F13C 178(2) . . . . ?
C42A C43A C44A F14C 178(3) . . . . ?
F13C C43A C44A F14C -1(4) . . . . ?
C42A C43A C44A C45A 1(5) . . . . ?
F13C C43A C44A C45A -178.7(19) . . . . ?
C41A C40A C45A F15C -179(2) . . . . ?
B1A C40A C45A F15C -8(3) . . . . ?
C41A C40A C45A C44A 0(3) . . . . ?
B1A C40A C45A C44A 170.8(16) . . . . ?
C43A C44A C45A F15C 179(2) . . . . ?
F14C C44A C45A F15C 2(3) . . . . ?
C43A C44A C45A C40A 0(3) . . . . ?
F14C C44A C45A C40A -177(2) . . . . ?
C49A O1A C46A C47A -26.2(5) . . . . ?
Cs1A O1A C46A C47A 131.6(4) . . . . ?
Cs1C O1A C46A C47A 127.2(4) . . . . ?
C49A O1A C46A Cs1A -157.9(3) . . . . ?
C49A O1A C46A Cs1C -153.4(3) . . . . ?
O1A C46A C47A C48A 39.7(6) . . . . ?
Cs1A C46A C47A C48A 89.2(6) . . . . ?
Cs1C C46A C47A C48A 94.2(6) . . . . ?
C46A C47A C48A C49A -38.8(7) . . . . ?
C46A O1A C49A C48A 1.3(5) . . . . ?
Cs1A O1A C49A C48A -146.1(4) . . . . ?
Cs1C O1A C49A C48A -138.3(4) . . . . ?
C47A C48A C49A O1A 24.1(6) . . . . ?
C53A O2A C50A C51A -11.6(5) . . . . ?
Cs1A O2A C50A C51A 172.0(3) . . . . ?
Cs1C O2A C50A C51A 168.2(3) . . . . ?
C53A O2A C50A Cs1C -179.7(3) . . . . ?
C53A O2A C50A Cs1A 176.4(4) . . . . ?
O2A C50A C51A C52A 30.3(5) . . . . ?
Cs1C C50A C51A C52A 58.6(11) . . . . ?
Cs1A C50A C51A C52A 46.7(10) . . . . ?
C50A C51A C52A C53A -36.1(5) . . . . ?
C50A O2A C53A C52A -11.6(5) . . . . ?
Cs1A O2A C53A C52A 162.6(4) . . . . ?
Cs1C O2A C53A C52A 168.9(4) . . . . ?
C51A C52A C53A O2A 30.5(6) . . . . ?
C57A O3A C54A C55A 27.4(5) . . . . ?
Cs1A O3A C54A C55A -130.6(4) . . . . ?
O3A C54A C55A C56A -1.9(6) . . . . ?
C54A C55A C56A C57A -20.1(6) . . . . ?
C54A O3A C57A C56A -40.6(5) . . . . ?
Cs1A O3A C57A C56A 116.2(3) . . . . ?
C55A C56A C57A O3A 38.3(5) . . . . ?
B1A C34C C35C F6C 4(3) . . . . ?
C39C C34C C35C F6C -179.0(17) . . . . ?
B1A C34C C35C C36C -177.4(16) . . . . ?
C39C C34C C35C C36C 0(3) . . . . ?
C34C C35C C36C C37C 6(3) . . . . ?
F6C C35C C36C C37C -175.2(19) . . . . ?
C34C C35C C36C F7C 179(2) . . . . ?
F6C C35C C36C F7C -2(3) . . . . ?
F7C C36C C37C C38C -179(2) . . . . ?
C35C C36C C37C C38C -6(3) . . . . ?
F7C C36C C37C F8C 7(3) . . . . ?
C35C C36C C37C F8C -179.9(16) . . . . ?
C36C C37C C38C F9C -174.7(19) . . . . ?
F8C C37C C38C F9C -1(3) . . . . ?
C36C C37C C38C C39C 2(3) . . . . ?
F8C C37C C38C C39C 175.5(18) . . . . ?
C37C C38C C39C F10C -174.0(19) . . . . ?
F9C C38C C39C F10C 3(3) . . . . ?
C37C C38C C39C C34C 4(3) . . . . ?
F9C C38C C39C C34C -179.0(16) . . . . ?
C35C C34C C39C F10C 173.6(17) . . . . ?
B1A C34C C39C F10C -9(3) . . . . ?
C35C C34C C39C C38C -5(3) . . . . ?
B1A C34C C39C C38C 172.9(16) . . . . ?
C45C C40C C41C F11A -177.1(2) . . . . ?
B1A C40C C41C F11A 4.5(3) . . . . ?
C45C C40C C41C C42C 0.9(3) . . . . ?
B1A C40C C41C C42C -177.5(2) . . . . ?
F11A C41C C42C F12A -2.0(4) . . . . ?
C40C C41C C42C F12A 179.9(2) . . . . ?
F11A C41C C42C C43C 177.4(2) . . . . ?
C40C C41C C42C C43C -0.7(4) . . . . ?
F12A C42C C43C F13A -0.9(4) . . . . ?
C41C C42C C43C F13A 179.7(2) . . . . ?
F12A C42C C43C C44C 179.3(2) . . . . ?
C41C C42C C43C C44C -0.1(4) . . . . ?
F13A C43C C44C F14A -0.5(4) . . . . ?
C42C C43C C44C F14A 179.3(2) . . . . ?
F13A C43C C44C C45C -179.1(2) . . . . ?
C42C C43C C44C C45C 0.7(4) . . . . ?
F14A C44C C45C F15A 0.5(3) . . . . ?
C43C C44C C45C F15A 179.0(2) . . . . ?
F14A C44C C45C C40C -179.1(2) . . . . ?
C43C C44C C45C C40C -0.6(4) . . . . ?
C41C C40C C45C F15A -179.8(2) . . . . ?
B1A C40C C45C F15A -1.5(3) . . . . ?
C41C C40C C45C C44C -0.2(3) . . . . ?
B1A C40C C45C C44C 178.0(2) . . . . ?
C57C O3A C54C C55C 7.0(17) . . . . ?
Cs1C O3A C54C C55C 153.4(9) . . . . ?
O3A C54C C55C C56C 19.8(18) . . . . ?
C54C C55C C56C C57C -34.8(14) . . . . ?
C54C O3A C57C C56C -32.0(15) . . . . ?
Cs1C O3A C57C C56C 175.0(8) . . . . ?
C54C O3A C57C Cs1C 152.9(10) . . . . ?
C55C C56C C57C O3A 44.9(15) . . . . ?
C55C C56C C57C Cs1C 51(2) . . . . ?
C35C C34C B1A C2A 7(2) . . . . ?
C39C C34C B1A C2A -170.6(13) . . . . ?
C35C C34C B1A C28A 135.4(17) . . . . ?
C39C C34C B1A C28A -41.8(18) . . . . ?
C35C C34C B1A C40A -112.0(19) . . . . ?
C39C C34C B1A C40A 71(2) . . . . ?
C3A C2A B1A C34C -81.8(10) . . . . ?
N1A C2A B1A C34C 97.6(10) . . . . ?
C3A C2A B1A C40C 30.9(2) . . . . ?
N1A C2A B1A C40C -149.8(2) . . . . ?
C3A C2A B1A C28A 153.63(17) . . . . ?
N1A C2A B1A C28A -27.0(3) . . . . ?
C3A C2A B1A C34A -86.7(2) . . . . ?
N1A C2A B1A C34A 92.7(2) . . . . ?
C3A C2A B1A C40A 44.9(7) . . . . ?
N1A C2A B1A C40A -135.8(7) . . . . ?
C45C C40C B1A C2A -132.5(2) . . . . ?
C41C C40C B1A C2A 45.6(3) . . . . ?
C45C C40C B1A C28A 104.1(2) . . . . ?
C41C C40C B1A C28A -77.8(2) . . . . ?
C45C C40C B1A C34A -14.0(3) . . . . ?
C41C C40C B1A C34A 164.1(2) . . . . ?
C29A C28A B1A C34C 121.4(8) . . . . ?
C33A C28A B1A C34C -51.8(8) . . . . ?
C29A C28A B1A C2A -104.6(2) . . . . ?
C33A C28A B1A C2A 82.3(2) . . . . ?
C29A C28A B1A C40C 14.4(3) . . . . ?
C33A C28A B1A C40C -158.77(18) . . . . ?
C29A C28A B1A C34A 133.7(2) . . . . ?
C33A C28A B1A C34A -39.4(2) . . . . ?
C29A C28A B1A C40A 0.6(7) . . . . ?
C33A C28A B1A C40A -172.5(7) . . . . ?
C35A C34A B1A C2A 16.2(3) . . . . ?
C39A C34A B1A C2A -161.3(2) . . . . ?
C35A C34A B1A C40C -99.1(3) . . . . ?
C39A C34A B1A C40C 83.4(3) . . . . ?
C35A C34A B1A C28A 139.6(2) . . . . ?
C39A C34A B1A C28A -37.9(3) . . . . ?
C41A C40A B1A C34C 174.8(18) . . . . ?
C45A C40A B1A C34C 5(2) . . . . ?
C41A C40A B1A C2A 43.6(19) . . . . ?
C45A C40A B1A C2A -126.6(15) . . . . ?
C41A C40A B1A C28A -72.7(19) . . . . ?
C45A C40A B1A C28A 117.1(15) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
21.8628 -5.4187 -30.4763 0.3703 -0.6832 0.6294
-23.9604 0.5561 27.5057 -0.5498 0.5226 -0.6516
-27.4447 -0.2630 9.8221 -0.4710 0.2256 -0.8528
27.1165 4.3107 -6.8436 0.5877 -0.0782 0.8053
-27.7287 -1.8093 1.9739 -0.4619 0.0617 -0.8848
-26.8948 -5.3931 -2.4719 -0.5418 -0.0995 -0.8346
9.4404 -20.2247 8.8440 -0.6858 -0.3731 0.6250
23.2803 8.0730 19.9762 0.4355 0.4577 0.7752
21.3556 6.3564 28.7281 0.2694 0.5628 0.7814
13.5100 7.8092 40.8670 0.1080 0.8155 0.5685
-25.4750 6.1181 -13.9009 -0.0023 -0.0088 -1.0000
-7.7368 1.9427 50.0850 -0.4771 0.8788 -0.0090
26.0453 -6.3979 -11.4011 0.2233 -0.4092 0.8847
24.8489 -6.1118 -19.4913 0.2888 -0.5301 0.7972
7.7368 -1.9427 -50.0850 0.4771 -0.8788 0.0090
14.5145 -7.7879 39.6734 -0.4357 0.4147 0.7988
-11.3605 -15.7379 29.8000 -0.9914 0.1306 -0.0089
-10.4473 -19.2314 15.8761 -0.9832 -0.1822 -0.0089
15.7268 -15.7869 20.1525 -0.5381 -0.0989 0.8370
-5.8077 -20.3972 -15.1537 -0.6884 -0.7253 -0.0089
-2.5354 -17.9553 -29.2222 -0.4305 -0.9025 -0.0090
13.0513 -18.2705 -15.6079 -0.3494 -0.7312 0.5860
2.5354 17.9553 29.2222 0.4305 0.9025 0.0090
-22.1128 13.2854 -0.0586 0.1824 0.3805 -0.9066
1.0004 0.9998 -1.0002 0.0589 0.0054 0.0147
