#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:40:28 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303529 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/49/7134942.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_7134942
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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 96.705(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.6580(2)
_cell_length_b                   36.1409(7)
_cell_length_c                   43.4210(9)
_cell_measurement_reflns_used    190259
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.0960
_cell_measurement_theta_min      2.1050
_cell_volume                     16610.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0732
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            523610
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.034
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       irregular
_exptl_crystal_F_000             7608
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2378
_refine_ls_number_reflns         50693
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²+34.2720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40065
_reflns_number_total             50693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04534g2.cif
_cod_data_source_block           lgr05db
_cod_depositor_comments
'Adding full bibliography for 7134934--7134942.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134942
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_oxdiff_exptl_absorpt_empirical_full_max 1.215
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cs1 Cs 0.87134(2) 0.36481(2) 0.63031(2) 0.02691(5) Uani 1 1 d . . . . .
O1 O 0.9770(3) 0.43505(8) 0.65927(7) 0.0529(8) Uani 1 1 d . . . . .
O2 O 1.1090(2) 0.33453(7) 0.66590(6) 0.0394(6) Uani 1 1 d . . . . .
O3 O 0.6526(3) 0.40642(8) 0.65883(7) 0.0455(6) Uani 1 1 d . . . . .
C46 C 1.0311(6) 0.44883(13) 0.68891(12) 0.0644(14) Uani 1 1 d . . . . .
H46E H 1.114744 0.437385 0.694936 0.077 Uiso 0.657(16) 1 calc R U P A 1
H46F H 0.975531 0.442954 0.704989 0.077 Uiso 0.657(16) 1 calc R U P A 1
H46G H 1.095140 0.431709 0.699281 0.077 Uiso 0.343(16) 1 calc R U P A 2
H46H H 0.965855 0.453987 0.702801 0.077 Uiso 0.343(16) 1 calc R U P A 2
C47 C 1.0438(8) 0.48845(16) 0.68588(14) 0.0362(16) Uani 0.657(16) 1 d . U P A 1
H47E H 1.115247 0.498248 0.700179 0.043 Uiso 0.657(16) 1 calc R U P A 1
H47F H 0.965239 0.501581 0.689421 0.043 Uiso 0.657(16) 1 calc R U P A 1
C48 C 1.0697(10) 0.4910(2) 0.65186(16) 0.054(2) Uani 0.657(16) 1 d . U P A 1
H48E H 1.149945 0.478902 0.648198 0.065 Uiso 0.657(16) 1 calc R U P A 1
H48F H 1.067959 0.516779 0.644140 0.065 Uiso 0.657(16) 1 calc R U P A 1
C49 C 0.9900(15) 0.4598(5) 0.6369(4) 0.033(3) Uani 0.343(16) 1 d . U P A 2
H49E H 0.917769 0.458270 0.620413 0.040 Uiso 0.343(16) 1 calc R U P A 2
H49F H 1.068925 0.455242 0.627579 0.040 Uiso 0.343(16) 1 calc R U P A 2
C50 C 1.1239(4) 0.30079(10) 0.68245(9) 0.0397(8) Uani 1 1 d . . . . .
H50E H 1.173259 0.282982 0.671403 0.048 Uiso 1 1 calc R U . . .
H50F H 1.040420 0.289730 0.684664 0.048 Uiso 1 1 calc R U . . .
C51 C 1.1940(5) 0.31000(12) 0.71435(12) 0.0637(14) Uani 1 1 d . . . . .
H51E H 1.139359 0.305579 0.730926 0.076 Uiso 1 1 calc R U . . .
H51F H 1.271477 0.294864 0.718590 0.076 Uiso 1 1 calc R U . . .
C52 C 1.2264(4) 0.35081(12) 0.71229(10) 0.0490(10) Uani 1 1 d . . . . .
H52E H 1.167479 0.366341 0.722699 0.059 Uiso 1 1 calc R U . . .
H52F H 1.314008 0.355791 0.721630 0.059 Uiso 1 1 calc R U . . .
C53 C 1.2117(5) 0.35755(13) 0.67812(11) 0.0542(11) Uani 1 1 d . . . . .
H53E H 1.192374 0.383905 0.673499 0.065 Uiso 1 1 calc R U . . .
H53F H 1.289799 0.350779 0.669176 0.065 Uiso 1 1 calc R U . . .
C54 C 0.5200(4) 0.40107(13) 0.65643(13) 0.0563(11) Uani 1 1 d . . . . .
H54I H 0.497885 0.384629 0.673208 0.068 Uiso 1 1 calc R U . . .
H54J H 0.488978 0.389717 0.636221 0.068 Uiso 1 1 calc R U . . .
C55 C 0.4618(5) 0.43911(13) 0.65925(12) 0.0567(11) Uani 1 1 d . . . . .
H55I H 0.428479 0.448920 0.638616 0.068 Uiso 1 1 calc R U . . .
H55J H 0.392415 0.438229 0.672529 0.068 Uiso 1 1 calc R U . . .
C56 C 0.5707(5) 0.46262(13) 0.67403(12) 0.0609(12) Uani 1 1 d . . . . .
H56G H 0.592978 0.482127 0.659608 0.073 Uiso 1 1 calc R U . . .
H56H H 0.549408 0.474391 0.693344 0.073 Uiso 1 1 calc R U . . .
C57 C 0.6774(4) 0.43528(12) 0.68080(11) 0.0514(10) Uani 1 1 d . . . . .
H57G H 0.759559 0.447175 0.678565 0.062 Uiso 1 1 calc R U . . .
H57H H 0.679757 0.425529 0.702166 0.062 Uiso 1 1 calc R U . . .
C66 C 0.9465(14) 0.4674(3) 0.6377(3) 0.061(3) Uani 0.657(16) 1 d . U P A 1
H66A H 0.865807 0.479681 0.640774 0.074 Uiso 0.657(16) 1 calc R U P A 1
H66B H 0.947732 0.460886 0.615588 0.074 Uiso 0.657(16) 1 calc R U P A 1
C46C C 1.095(3) 0.4868(6) 0.6774(6) 0.083(7) Uani 0.343(16) 1 d . U P A 2
H46I H 1.117912 0.503761 0.695128 0.100 Uiso 0.343(16) 1 calc R U P A 2
H46J H 1.171594 0.481260 0.667429 0.100 Uiso 0.343(16) 1 calc R U P A 2
C47C C 0.995(2) 0.5035(6) 0.6547(5) 0.080(6) Uani 0.343(16) 1 d . U P A 2
H47G H 1.024132 0.523754 0.642073 0.095 Uiso 0.343(16) 1 calc R U P A 2
H47H H 0.916324 0.510315 0.663619 0.095 Uiso 0.343(16) 1 calc R U P A 2
Cs1A Cs 0.88674(8) 0.17550(3) 0.79116(2) 0.0307(4) Uani 0.546(7) 1 d . . P B 3
Cs1C Cs 0.8736(3) 0.16757(13) 0.79057(4) 0.0857(6) Uani 0.454(7) 1 d . U P B 4
O1A O 1.0274(4) 0.21437(11) 0.84780(9) 0.0714(10) Uani 1 1 d . . . . .
O2A O 1.0705(4) 0.11155(10) 0.80327(9) 0.0715(11) Uani 1 1 d . . . . .
O3A O 0.7607(8) 0.1289(2) 0.8402(2) 0.0544(17) Uani 0.546(7) 1 d . . P B 3
O3C O 0.7642(19) 0.1185(6) 0.8285(4) 0.139(7) Uani 0.454(7) 1 d . U P B 4
C58 C 0.754(2) 0.0928(7) 0.8736(5) 0.130(7) Uani 0.454(7) 1 d . U P B 4
H58A H 0.798367 0.110726 0.888292 0.156 Uiso 0.454(7) 1 calc R U P B 4
H58B H 0.744287 0.069048 0.884481 0.156 Uiso 0.454(7) 1 calc R U P B 4
C59 C 0.819(3) 0.0878(8) 0.8470(7) 0.150(11) Uani 0.454(7) 1 d . U P B 4
H59A H 0.798688 0.063669 0.836840 0.180 Uiso 0.454(7) 1 calc R U P B 4
H59B H 0.911252 0.090353 0.852041 0.180 Uiso 0.454(7) 1 calc R U P B 4
C46A C 1.1631(6) 0.2123(2) 0.8502(2) 0.100(2) Uani 1 1 d . U . . .
H46A H 1.199868 0.236512 0.857102 0.120 Uiso 1 1 calc R U . B 3
H46B H 1.189494 0.206772 0.829530 0.120 Uiso 1 1 calc R U . B 3
C47A C 1.2096(5) 0.18395(15) 0.87188(12) 0.0593(11) Uani 1 1 d . . . . .
H47A H 1.247172 0.194778 0.891785 0.071 Uiso 1 1 calc R U . . .
H47B H 1.273163 0.168175 0.863357 0.071 Uiso 1 1 calc R U . . .
C48A C 1.0891(4) 0.16203(13) 0.87589(12) 0.0539(10) Uani 1 1 d . . . . .
H48A H 1.072750 0.142508 0.859935 0.065 Uiso 1 1 calc R U . . .
H48B H 1.093082 0.150755 0.896765 0.065 Uiso 1 1 calc R U . . .
C49A C 0.9921(5) 0.19221(16) 0.87159(14) 0.0686(14) Uani 1 1 d . . . . .
H49A H 0.906780 0.181722 0.865818 0.082 Uiso 1 1 calc R U . B 3
H49B H 0.991550 0.206738 0.890906 0.082 Uiso 1 1 calc R U . B 3
C50A C 1.2051(5) 0.10815(14) 0.80817(12) 0.0620(13) Uani 1 1 d . . . . .
H50A H 1.236935 0.114493 0.829860 0.074 Uiso 1 1 calc R U . . .
H50B H 1.244723 0.125020 0.794159 0.074 Uiso 1 1 calc R U . . .
C51A C 1.2360(4) 0.06845(13) 0.80139(11) 0.0529(10) Uani 1 1 d . . . . .
H51A H 1.304278 0.058908 0.816751 0.063 Uiso 1 1 calc R U . . .
H51B H 1.261952 0.065889 0.780339 0.063 Uiso 1 1 calc R U . . .
C52A C 1.1131(5) 0.04846(13) 0.80391(11) 0.0540(11) Uani 1 1 d . . . . .
H52A H 1.104123 0.041834 0.825665 0.065 Uiso 1 1 calc R U . . .
H52B H 1.105818 0.025813 0.790998 0.065 Uiso 1 1 calc R U . . .
C53A C 1.0166(5) 0.07747(16) 0.79159(14) 0.0724(16) Uani 1 1 d . . . . .
H53A H 1.004443 0.077472 0.768633 0.087 Uiso 1 1 calc R U . B 3
H53B H 0.934163 0.072968 0.799329 0.087 Uiso 1 1 calc R U . B 3
C54A C 0.6225(11) 0.1265(4) 0.8442(3) 0.057(2) Uani 0.546(7) 1 d . . P B 3
H54A H 0.569921 0.133236 0.824728 0.069 Uiso 0.546(7) 1 calc R U P B 3
H54B H 0.601977 0.143500 0.860845 0.069 Uiso 0.546(7) 1 calc R U P B 3
C55A C 0.5987(9) 0.0864(3) 0.8530(2) 0.0532(18) Uani 0.546(7) 1 d . . P B 3
H55A H 0.564593 0.085204 0.873187 0.064 Uiso 0.546(7) 1 calc R U P B 3
H55B H 0.537474 0.074628 0.837031 0.064 Uiso 0.546(7) 1 calc R U P B 3
C56A C 0.7245(8) 0.0673(2) 0.85479(19) 0.0489(17) Uani 0.546(7) 1 d . . P B 3
H56A H 0.733499 0.053389 0.835529 0.059 Uiso 0.546(7) 1 calc R U P B 3
H56B H 0.736552 0.050151 0.872671 0.059 Uiso 0.546(7) 1 calc R U P B 3
C57A C 0.8183(9) 0.0999(3) 0.8590(2) 0.0496(18) Uani 0.546(7) 1 d . . P B 3
H57A H 0.832659 0.107534 0.881007 0.060 Uiso 0.546(7) 1 calc R U P B 3
H57B H 0.900411 0.092854 0.852088 0.060 Uiso 0.546(7) 1 calc R U P B 3
C54C C 0.667(2) 0.1358(5) 0.8390(5) 0.084(5) Uani 0.454(7) 1 d . U P B 4
H54C H 0.599134 0.141547 0.822134 0.101 Uiso 0.454(7) 1 calc R U P B 4
H54D H 0.693752 0.158794 0.850339 0.101 Uiso 0.454(7) 1 calc R U P B 4
C55C C 0.629(2) 0.1075(7) 0.8596(6) 0.119(7) Uani 0.454(7) 1 d . U P B 4
H55C H 0.577768 0.088073 0.848003 0.143 Uiso 0.454(7) 1 calc R U P B 4
H55D H 0.580441 0.118144 0.875578 0.143 Uiso 0.454(7) 1 calc R U P B 4
Cs1B Cs 0.84944(9) 0.35913(2) 0.94620(3) 0.0206(5) Uani 0.449(10) 1 d . . P C 5
Cs1D Cs 0.8388(3) 0.35984(5) 0.94924(6) 0.0802(7) Uani 0.551(10) 1 d . U P C 6
O1B O 0.8347(4) 0.32017(9) 1.00634(7) 0.0635(9) Uani 1 1 d . . . . .
O2B O 0.6811(4) 0.41128(10) 0.97909(9) 0.0741(11) Uani 1 1 d . . . . .
O3B O 1.0434(16) 0.4062(5) 0.9811(4) 0.078(4) Uani 0.449(10) 1 d . U P C 5
O3D O 1.0711(12) 0.4109(3) 0.9707(3) 0.065(3) Uani 0.551(10) 1 d . . P C 6
C46B C 0.8733(5) 0.34265(13) 1.03165(11) 0.0545(11) Uani 1 1 d . . . . .
H46C H 0.852643 0.368882 1.026816 0.065 Uiso 1 1 calc R U . C 5
H46D H 0.965435 0.340423 1.037677 0.065 Uiso 1 1 calc R U . C 5
C47B C 0.8017(4) 0.32891(12) 1.05699(10) 0.0491(10) Uani 1 1 d . . . . .
H47C H 0.717177 0.340558 1.055882 0.059 Uiso 1 1 calc R U . . .
H47D H 0.848440 0.333744 1.077663 0.059 Uiso 1 1 calc R U . . .
C48B C 0.7911(5) 0.28684(12) 1.05024(11) 0.0550(11) Uani 1 1 d . . . . .
H48C H 0.853146 0.272815 1.064458 0.066 Uiso 1 1 calc R U . . .
H48D H 0.705162 0.277694 1.052568 0.066 Uiso 1 1 calc R U . . .
C49B C 0.8188(6) 0.28314(14) 1.01757(12) 0.0637(13) Uani 1 1 d . . . . .
H49C H 0.896763 0.268508 1.016601 0.076 Uiso 1 1 calc R U . . .
H49D H 0.748108 0.270580 1.004875 0.076 Uiso 1 1 calc R U . . .
C50B C 0.7051(6) 0.44929(18) 0.98550(17) 0.0846(18) Uani 1 1 d . . . . .
H50C H 0.675662 0.464763 0.967264 0.102 Uiso 1 1 calc R U . . .
H50D H 0.796366 0.453738 0.991391 0.102 Uiso 1 1 calc R U . . .
C51B C 0.6303(9) 0.45766(18) 1.01240(17) 0.104(3) Uani 1 1 d . . . . .
H51C H 0.680550 0.473182 1.028077 0.125 Uiso 1 1 calc R U . . .
H51D H 0.551117 0.470880 1.005025 0.125 Uiso 1 1 calc R U . . .
C52B C 0.6025(5) 0.42163(18) 1.02563(13) 0.0718(15) Uani 1 1 d . . . . .
H52C H 0.522026 0.422349 1.034921 0.086 Uiso 1 1 calc R U . . .
H52D H 0.671251 0.413839 1.041631 0.086 Uiso 1 1 calc R U . . .
C53B C 0.5932(5) 0.39656(16) 0.99845(11) 0.0588(12) Uani 1 1 d . . . . .
H53C H 0.616308 0.370940 1.004894 0.071 Uiso 1 1 calc R U . C 6
H53D H 0.506434 0.396559 0.987465 0.071 Uiso 1 1 calc R U . C 6
C54B C 1.1628(7) 0.38832(18) 0.98635(16) 0.089(2) Uani 1 1 d . . . . .
H54E H 1.209597 0.390436 0.968035 0.107 Uiso 0.449(10) 1 calc R U P C 5
H54F H 1.153263 0.361848 0.991447 0.107 Uiso 0.449(10) 1 calc R U P C 5
H54G H 1.225022 0.380924 0.972274 0.107 Uiso 0.551(10) 1 calc R U P C 6
H54H H 1.123288 0.365651 0.993648 0.107 Uiso 0.551(10) 1 calc R U P C 6
C55B C 1.2273(6) 0.4092(2) 1.01337(15) 0.0867(19) Uani 1 1 d . . . . .
H55E H 1.184154 0.405712 1.032149 0.104 Uiso 0.449(10) 1 calc R U P C 5
H55F H 1.317000 0.401814 1.017949 0.104 Uiso 0.449(10) 1 calc R U P C 5
H55G H 1.315113 0.415799 1.010238 0.104 Uiso 0.551(10) 1 calc R U P C 6
H55H H 1.227644 0.395144 1.032942 0.104 Uiso 0.551(10) 1 calc R U P C 6
C56B C 1.2160(13) 0.4452(4) 1.0027(3) 0.059(3) Uani 0.449(10) 1 d . . P C 5
H56C H 1.258991 0.449277 0.983957 0.071 Uiso 0.449(10) 1 calc R U P C 5
H56D H 1.245659 0.463567 1.018861 0.071 Uiso 0.449(10) 1 calc R U P C 5
C57B C 1.0659(19) 0.4445(5) 0.9952(5) 0.080(5) Uani 0.449(10) 1 d . . P C 5
H57C H 1.024201 0.447316 1.014307 0.097 Uiso 0.449(10) 1 calc R U P C 5
H57D H 1.035457 0.464151 0.980294 0.097 Uiso 0.449(10) 1 calc R U P C 5
C56C C 1.1358(18) 0.4462(4) 1.0129(3) 0.091(4) Uani 0.551(10) 1 d . . P C 6
H56E H 1.066944 0.442909 1.026091 0.109 Uiso 0.551(10) 1 calc R U P C 6
H56F H 1.184749 0.468731 1.019468 0.109 Uiso 0.551(10) 1 calc R U P C 6
C57C C 1.0880(12) 0.4474(3) 0.9802(3) 0.061(3) Uani 0.551(10) 1 d . . P C 6
H57E H 1.006805 0.461012 0.977039 0.073 Uiso 0.551(10) 1 calc R U P C 6
H57F H 1.149159 0.459949 0.968180 0.073 Uiso 0.551(10) 1 calc R U P C 6
F1 F 1.1404(4) 0.39148(12) 0.50494(9) 0.0283(8) Uani 0.850(10) 1 d . U P D 7
F2 F 1.3641(2) 0.38058(13) 0.48866(8) 0.0460(10) Uani 0.850(10) 1 d . U P D 7
F3 F 1.3963(3) 0.34054(12) 0.43620(10) 0.0536(11) Uani 0.850(10) 1 d . U P D 7
F4 F 1.1914(4) 0.30809(9) 0.40358(9) 0.0399(9) Uani 0.850(10) 1 d . U P D 7
F5 F 0.9655(4) 0.31401(15) 0.42245(11) 0.0281(8) Uani 0.850(10) 1 d . U P D 7
F6 F 0.63312(16) 0.37750(6) 0.48370(4) 0.0309(4) Uani 1 1 d . . . . .
F7 F 0.48447(18) 0.42406(6) 0.44901(5) 0.0412(5) Uani 1 1 d . . . . .
F8 F 0.5559(2) 0.45258(6) 0.39598(5) 0.0397(5) Uani 1 1 d . . . . .
F9 F 0.7857(2) 0.43357(6) 0.37889(4) 0.0366(4) Uani 1 1 d . . . . .
F10 F 0.93760(17) 0.38910(5) 0.41244(4) 0.0303(4) Uani 1 1 d . . . . .
F11 F 0.63972(18) 0.31684(6) 0.44806(5) 0.0394(5) Uani 1 1 d . . . . .
F12 F 0.5936(2) 0.24563(6) 0.44386(5) 0.0472(6) Uani 1 1 d . . . . .
F13 F 0.7680(2) 0.19524(5) 0.46784(5) 0.0451(5) Uani 1 1 d . . . . .
F14 F 0.9917(2) 0.21987(5) 0.49804(5) 0.0432(5) Uani 1 1 d . . . . .
F15 F 1.04088(16) 0.29123(5) 0.50319(4) 0.0275(4) Uani 1 1 d . . . . .
N1 N 0.9089(2) 0.36487(6) 0.54033(5) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.9001(2) 0.42349(6) 0.54124(5) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.9127(2) 0.39398(7) 0.56086(6) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.8930(2) 0.37556(8) 0.50870(6) 0.0187(5) Uani 1 1 d . . . . .
C3 C 0.8867(3) 0.41302(8) 0.51053(6) 0.0201(5) Uani 1 1 d . . . . .
H3 H 0.874932 0.429422 0.493341 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9216(2) 0.32847(7) 0.55436(6) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.8129(2) 0.30690(7) 0.55610(6) 0.0187(5) Uani 1 1 d . . . . .
C6 C 0.8266(3) 0.27406(8) 0.57325(7) 0.0236(5) Uani 1 1 d . . . . .
H6 H 0.754863 0.258843 0.574784 0.028 Uiso 1 1 calc R U . . .
C7 C 0.9438(3) 0.26340(8) 0.58809(7) 0.0261(6) Uani 1 1 d . . . . .
H7 H 0.951144 0.241264 0.599957 0.031 Uiso 1 1 calc R U . . .
C8 C 1.0490(3) 0.28474(8) 0.58568(7) 0.0246(6) Uani 1 1 d . . . . .
H8 H 1.128482 0.276992 0.595829 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0414(2) 0.31764(8) 0.56855(6) 0.0203(5) Uani 1 1 d . . . . .
C10 C 0.6843(2) 0.31972(8) 0.54119(7) 0.0217(5) Uani 1 1 d . . . . .
H10 H 0.697796 0.333308 0.521784 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6244(3) 0.34699(9) 0.56225(8) 0.0281(6) Uani 1 1 d . . . . .
H11G H 0.547470 0.357463 0.550997 0.042 Uiso 1 1 calc R U . . .
H11H H 0.684332 0.366943 0.568446 0.042 Uiso 1 1 calc R U . . .
H11I H 0.603091 0.333996 0.580752 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5929(3) 0.28789(9) 0.53192(8) 0.0290(6) Uani 1 1 d . . . . .
H12G H 0.635230 0.269297 0.520349 0.044 Uiso 1 1 calc R U . . .
H12H H 0.518716 0.297425 0.518880 0.044 Uiso 1 1 calc R U . . .
H12I H 0.566290 0.276561 0.550613 0.044 Uiso 1 1 calc R U . . .
C13 C 1.1592(3) 0.34058(8) 0.56590(7) 0.0252(6) Uani 1 1 d . . . . .
H13 H 1.135993 0.360721 0.550494 0.030 Uiso 1 1 calc R U . . .
C14 C 1.2645(3) 0.31760(10) 0.55419(9) 0.0344(7) Uani 1 1 d . . . . .
H14G H 1.231911 0.305109 0.534874 0.052 Uiso 1 1 calc R U . . .
H14H H 1.294596 0.299087 0.569833 0.052 Uiso 1 1 calc R U . . .
H14I H 1.334609 0.333886 0.550381 0.052 Uiso 1 1 calc R U . . .
C15 C 1.2079(3) 0.35879(10) 0.59683(9) 0.0356(7) Uani 1 1 d . . . . .
H15G H 1.285382 0.372601 0.594523 0.053 Uiso 1 1 calc R U . . .
H15H H 1.225902 0.339661 0.612728 0.053 Uiso 1 1 calc R U . . .
H15I H 1.143656 0.375752 0.603024 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8940(3) 0.46141(7) 0.55104(6) 0.0208(5) Uani 1 1 d . . . . .
C17 C 1.0046(3) 0.48259(8) 0.55409(7) 0.0253(6) Uani 1 1 d . . . . .
C18 C 0.9940(3) 0.52007(9) 0.56184(9) 0.0350(7) Uani 1 1 d . . . . .
H18 H 1.067493 0.535132 0.564333 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8783(4) 0.53540(9) 0.56590(9) 0.0390(8) Uani 1 1 d . . . . .
H19 H 0.872596 0.560995 0.570531 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7708(3) 0.51369(9) 0.56326(8) 0.0337(7) Uani 1 1 d . . . . .
H20 H 0.692119 0.524418 0.566569 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7765(3) 0.47607(8) 0.55577(7) 0.0247(6) Uani 1 1 d . . . . .
C22 C 1.1319(3) 0.46604(9) 0.54968(8) 0.0283(6) Uani 1 1 d . . . . .
H22 H 1.118111 0.439653 0.543227 0.034 Uiso 1 1 calc R U . . .
C23 C 1.2216(4) 0.46650(14) 0.57998(11) 0.0558(11) Uani 1 1 d . . . . .
H23G H 1.302282 0.455155 0.576495 0.084 Uiso 1 1 calc R U . . .
H23H H 1.183845 0.452516 0.595903 0.084 Uiso 1 1 calc R U . . .
H23I H 1.236067 0.492113 0.586907 0.084 Uiso 1 1 calc R U . . .
C24 C 1.1923(4) 0.48590(14) 0.52423(11) 0.0535(12) Uani 1 1 d . . . . .
H24G H 1.132404 0.486695 0.505313 0.080 Uiso 1 1 calc R U . . .
H24H H 1.268649 0.472610 0.520071 0.080 Uiso 1 1 calc R U . . .
H24I H 1.214633 0.511191 0.530926 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6585(3) 0.45248(9) 0.55265(8) 0.0287(6) Uani 1 1 d . . . . .
H25 H 0.683987 0.426898 0.547175 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5621(4) 0.46595(13) 0.52645(10) 0.0485(10) Uani 1 1 d . . . . .
H26G H 0.600710 0.466441 0.507050 0.073 Uiso 1 1 calc R U . . .
H26H H 0.533986 0.490910 0.531195 0.073 Uiso 1 1 calc R U . . .
H26I H 0.489338 0.449162 0.524216 0.073 Uiso 1 1 calc R U . . .
C27 C 0.6011(4) 0.44985(13) 0.58322(10) 0.0481(10) Uani 1 1 d . . . . .
H27G H 0.532035 0.431793 0.581124 0.072 Uiso 1 1 calc R U . . .
H27H H 0.568292 0.474125 0.588391 0.072 Uiso 1 1 calc R U . . .
H27I H 0.666118 0.441963 0.599742 0.072 Uiso 1 1 calc R U . . .
C28 C 1.0357(5) 0.35221(14) 0.46556(13) 0.0177(9) Uani 0.850(10) 1 d . U P D 7
C29 C 1.1446(5) 0.36935(17) 0.48036(13) 0.0228(10) Uani 0.850(10) 1 d . U P D 7
C30 C 1.2646(4) 0.36514(16) 0.47175(12) 0.0307(10) Uani 0.850(10) 1 d . U P D 7
C31 C 1.2815(4) 0.34428(16) 0.44605(15) 0.0337(11) Uani 0.850(10) 1 d . U P D 7
C32 C 1.1787(5) 0.32748(14) 0.42968(14) 0.0298(11) Uani 0.850(10) 1 d . U P D 7
C33 C 1.0617(5) 0.33134(14) 0.44029(14) 0.0222(10) Uani 0.850(10) 1 d . U P D 7
C34 C 0.7964(2) 0.37954(8) 0.45083(6) 0.0199(5) Uani 1 1 d . . . . .
C35 C 0.6768(3) 0.39062(9) 0.45803(7) 0.0238(6) Uani 1 1 d . . . . .
C36 C 0.5971(3) 0.41456(9) 0.44044(8) 0.0288(6) Uani 1 1 d . . . . .
C37 C 0.6325(3) 0.42925(8) 0.41343(7) 0.0272(6) Uani 1 1 d . . . . .
C38 C 0.7481(3) 0.41947(8) 0.40498(7) 0.0253(6) Uani 1 1 d . . . . .
C39 C 0.8259(3) 0.39542(8) 0.42347(7) 0.0221(5) Uani 1 1 d . . . . .
C40 C 0.8441(3) 0.30926(8) 0.47603(6) 0.0210(5) Uani 1 1 d . . . . .
C41 C 0.7321(3) 0.29466(9) 0.46141(7) 0.0263(6) Uani 1 1 d . . . . .
C42 C 0.7055(3) 0.25709(9) 0.45869(7) 0.0319(7) Uani 1 1 d . . . . .
C43 C 0.7919(4) 0.23169(9) 0.47076(8) 0.0334(7) Uani 1 1 d . . . . .
C44 C 0.9039(3) 0.24401(8) 0.48598(7) 0.0307(7) Uani 1 1 d . . . . .
C45 C 0.9265(3) 0.28186(8) 0.48843(7) 0.0237(5) Uani 1 1 d . . . . .
B1 B 0.8914(3) 0.35348(8) 0.47570(7) 0.0190(5) Uani 1 1 d . . . . .
F1A F 0.43544(17) 0.14699(5) 0.67439(4) 0.0302(4) Uani 1 1 d . . . . .
F2A F 0.23954(18) 0.10289(6) 0.66056(5) 0.0397(5) Uani 1 1 d . . . . .
F3A F 0.22085(19) 0.06047(5) 0.60796(5) 0.0396(5) Uani 1 1 d . . . . .
F4A F 0.4070(2) 0.06438(5) 0.57000(5) 0.0369(4) Uani 1 1 d . . . . .
F5A F 0.60248(18) 0.10758(5) 0.58286(4) 0.0286(4) Uani 1 1 d . . . . .
F6A F 0.92600(17) 0.12760(5) 0.64254(4) 0.0302(4) Uani 1 1 d . . . . .
F7A F 1.0657(2) 0.12901(7) 0.59641(5) 0.0465(6) Uani 1 1 d . . . . .
F8A F 0.9786(2) 0.16078(7) 0.54100(5) 0.0518(6) Uani 1 1 d . . . . .
F9A F 0.7448(2) 0.19250(6) 0.53380(4) 0.0370(5) Uani 1 1 d . . . . .
F10A F 0.60025(17) 0.19085(5) 0.57951(4) 0.0277(4) Uani 1 1 d . . . . .
F11A F 0.83337(16) 0.21744(5) 0.65240(4) 0.0257(3) Uani 1 1 d . . . . .
F12A F 0.7967(2) 0.28954(5) 0.65141(5) 0.0356(4) Uani 1 1 d . . . . .
F13A F 0.5583(2) 0.31808(5) 0.63847(5) 0.0419(5) Uani 1 1 d . . . . .
F14A F 0.3579(2) 0.27106(6) 0.62938(5) 0.0404(5) Uani 1 1 d . . . . .
F15A F 0.39064(16) 0.19892(5) 0.63071(5) 0.0309(4) Uani 1 1 d . . . . .
N1A N 0.7806(2) 0.15287(6) 0.70184(5) 0.0203(4) Uani 1 1 d . . . . .
N2A N 0.7709(2) 0.09451(6) 0.70704(6) 0.0209(4) Uani 1 1 d . . . . .
C1A C 0.8149(3) 0.12506(8) 0.72299(7) 0.0235(5) Uani 1 1 d . . . . .
C2A C 0.7142(2) 0.14013(7) 0.67350(6) 0.0183(5) Uani 1 1 d . . . . .
C3A C 0.7094(2) 0.10296(7) 0.67808(6) 0.0188(5) Uani 1 1 d . . . . .
H3A H 0.670085 0.085551 0.663666 0.023 Uiso 1 1 calc R U . . .
C4A C 0.8173(3) 0.18966(8) 0.71266(7) 0.0232(5) Uani 1 1 d . . . . .
C5A C 0.9463(3) 0.19885(8) 0.71571(7) 0.0279(6) Uani 1 1 d . . . . .
C6A C 0.9825(3) 0.23223(9) 0.73073(9) 0.0350(7) Uani 1 1 d . . . . .
H6A H 1.069184 0.239025 0.733404 0.042 Uiso 1 1 calc R U . B 3
C7A C 0.8945(4) 0.25542(9) 0.74173(9) 0.0374(8) Uani 1 1 d . . . . .
H7A H 0.921278 0.277742 0.752040 0.045 Uiso 1 1 calc R U . B 3
C8A C 0.7675(3) 0.24616(9) 0.73775(8) 0.0315(7) Uani 1 1 d . . . . .
H8A H 0.707797 0.262593 0.744951 0.038 Uiso 1 1 calc R U . B 3
C9A C 0.7257(3) 0.21315(8) 0.72335(7) 0.0244(6) Uani 1 1 d . . . . .
C10A C 1.0460(3) 0.17428(9) 0.70375(8) 0.0321(7) Uani 1 1 d . . . . .
H10A H 1.001557 0.153222 0.692176 0.038 Uiso 1 1 calc R U . . .
C11A C 1.1353(4) 0.15807(11) 0.73065(10) 0.0463(9) Uani 1 1 d . . . . .
H11A H 1.199936 0.142975 0.722365 0.070 Uiso 1 1 calc R U . . .
H11B H 1.086930 0.142641 0.743608 0.070 Uiso 1 1 calc R U . . .
H11C H 1.175951 0.178252 0.743173 0.070 Uiso 1 1 calc R U . . .
C12A C 1.1211(3) 0.19509(11) 0.68136(10) 0.0416(8) Uani 1 1 d . . . . .
H12A H 1.179467 0.177993 0.672826 0.062 Uiso 1 1 calc R U . . .
H12B H 1.169114 0.215117 0.692460 0.062 Uiso 1 1 calc R U . . .
H12C H 1.062857 0.205518 0.664443 0.062 Uiso 1 1 calc R U . . .
C13A C 0.5881(3) 0.20215(8) 0.72093(7) 0.0261(6) Uani 1 1 d . . . . .
H13A H 0.569275 0.187172 0.701575 0.031 Uiso 1 1 calc R U . . .
C14A C 0.4973(3) 0.23505(9) 0.71842(8) 0.0323(7) Uani 1 1 d . . . . .
H14A H 0.522002 0.252567 0.702979 0.049 Uiso 1 1 calc R U . . .
H14B H 0.500675 0.247381 0.738599 0.049 Uiso 1 1 calc R U . . .
H14C H 0.411163 0.226303 0.712066 0.049 Uiso 1 1 calc R U . . .
C15A C 0.5633(4) 0.17747(9) 0.74814(9) 0.0375(8) Uani 1 1 d . . . . .
H15A H 0.617503 0.155530 0.748604 0.056 Uiso 1 1 calc R U . B 3
H15B H 0.474474 0.169807 0.745705 0.056 Uiso 1 1 calc R U . B 3
H15C H 0.581976 0.191244 0.767579 0.056 Uiso 1 1 calc R U . B 3
C16A C 0.7726(3) 0.05774(8) 0.71978(7) 0.0224(5) Uani 1 1 d . . . . .
C17A C 0.6668(3) 0.04598(8) 0.73298(7) 0.0276(6) Uani 1 1 d . . . . .
C18A C 0.6649(3) 0.00943(9) 0.74362(8) 0.0308(7) Uani 1 1 d . . . . .
H18A H 0.593465 0.000604 0.752596 0.037 Uiso 1 1 calc R U . . .
C19A C 0.7661(3) -0.01396(9) 0.74118(8) 0.0324(7) Uani 1 1 d . . . . .
H19A H 0.763502 -0.038737 0.748381 0.039 Uiso 1 1 calc R U . . .
C20A C 0.8710(3) -0.00138(8) 0.72830(8) 0.0288(6) Uani 1 1 d . . . . .
H20A H 0.940286 -0.017612 0.727055 0.035 Uiso 1 1 calc R U . . .
C21A C 0.8768(3) 0.03470(8) 0.71711(7) 0.0233(5) Uani 1 1 d . . . . .
C22A C 0.5571(3) 0.07196(9) 0.73631(8) 0.0328(7) Uani 1 1 d . . . . .
H22A H 0.574923 0.095669 0.725777 0.039 Uiso 1 1 calc R U . . .
C23A C 0.5513(4) 0.08091(12) 0.77088(10) 0.0483(10) Uani 1 1 d . . . . .
H23A H 0.631650 0.091840 0.779722 0.072 Uiso 1 1 calc R U . . .
H23B H 0.535994 0.058097 0.782059 0.072 Uiso 1 1 calc R U . . .
H23C H 0.482561 0.098464 0.772794 0.072 Uiso 1 1 calc R U . . .
C24A C 0.4341(4) 0.05733(11) 0.72058(13) 0.0535(11) Uani 1 1 d . . . . .
H24A H 0.443289 0.051409 0.698934 0.080 Uiso 1 1 calc R U . . .
H24B H 0.368140 0.076106 0.721279 0.080 Uiso 1 1 calc R U . . .
H24C H 0.410586 0.034933 0.731264 0.080 Uiso 1 1 calc R U . . .
C25A C 0.9885(3) 0.04830(8) 0.70131(7) 0.0262(6) Uani 1 1 d . . . . .
H25A H 1.000790 0.075201 0.706157 0.031 Uiso 1 1 calc R U . . .
C26A C 0.9608(3) 0.04423(10) 0.66600(8) 0.0349(7) Uani 1 1 d . . . . .
H26A H 1.032416 0.053792 0.656159 0.052 Uiso 1 1 calc R U . . .
H26B H 0.884515 0.058247 0.658603 0.052 Uiso 1 1 calc R U . . .
H26C H 0.947877 0.018044 0.660689 0.052 Uiso 1 1 calc R U . . .
C27A C 1.1124(3) 0.02837(12) 0.71173(10) 0.0443(9) Uani 1 1 d . . . . .
H27A H 1.181100 0.040135 0.702168 0.067 Uiso 1 1 calc R U . . .
H27B H 1.105273 0.002373 0.705359 0.067 Uiso 1 1 calc R U . . .
H27C H 1.130352 0.029812 0.734351 0.067 Uiso 1 1 calc R U . . .
C28A C 0.5303(3) 0.13171(7) 0.62929(7) 0.0207(5) Uani 1 1 d . . . . .
C29A C 0.4327(3) 0.12762(8) 0.64780(7) 0.0240(6) Uani 1 1 d . . . . .
C30A C 0.3293(3) 0.10457(9) 0.64131(8) 0.0284(6) Uani 1 1 d . . . . .
C31A C 0.3198(3) 0.08321(8) 0.61489(8) 0.0309(7) Uani 1 1 d . . . . .
C32A C 0.4134(3) 0.08527(8) 0.59591(8) 0.0278(6) Uani 1 1 d . . . . .
C33A C 0.5159(3) 0.10896(7) 0.60334(7) 0.0228(5) Uani 1 1 d . . . . .
C34A C 0.7532(3) 0.15904(7) 0.61383(6) 0.0187(5) Uani 1 1 d . . . . .
C35A C 0.8741(3) 0.14409(8) 0.61630(7) 0.0233(5) Uani 1 1 d . . . . .
C36A C 0.9500(3) 0.14446(9) 0.59237(8) 0.0300(6) Uani 1 1 d . . . . .
C37A C 0.9069(3) 0.16068(9) 0.56456(8) 0.0322(7) Uani 1 1 d . . . . .
C38A C 0.7890(3) 0.17669(8) 0.56097(7) 0.0271(6) Uani 1 1 d . . . . .
C39A C 0.7169(3) 0.17559(7) 0.58524(7) 0.0217(5) Uani 1 1 d . . . . .
C40A C 0.6147(3) 0.20337(7) 0.64311(6) 0.0201(5) Uani 1 1 d . . . . .
C41A C 0.7120(3) 0.22910(7) 0.64766(7) 0.0218(5) Uani 1 1 d . . . . .
C42A C 0.6954(3) 0.26695(8) 0.64660(7) 0.0264(6) Uani 1 1 d . . . . .
C43A C 0.5760(4) 0.28120(8) 0.64022(7) 0.0301(7) Uani 1 1 d . . . . .
C44A C 0.4763(3) 0.25753(9) 0.63545(7) 0.0282(6) Uani 1 1 d . . . . .
C45A C 0.4962(3) 0.21951(8) 0.63692(7) 0.0236(5) Uani 1 1 d . . . . .
B1A B 0.6541(3) 0.15893(8) 0.64071(7) 0.0185(5) Uani 1 1 d . . . . .
F1B F 0.81980(17) 0.40259(5) 0.80315(4) 0.0312(4) Uani 1 1 d . . . . .
F2B F 0.97184(19) 0.39717(7) 0.75961(5) 0.0421(5) Uani 1 1 d . . . . .
F3B F 0.9032(2) 0.35812(6) 0.70661(5) 0.0403(5) Uani 1 1 d . . . . .
F4B F 0.6742(2) 0.32370(6) 0.69883(4) 0.0365(4) Uani 1 1 d . . . . .
F5B F 0.51887(17) 0.32793(5) 0.74205(4) 0.0312(4) Uani 1 1 d . . . . .
F6B F 0.33641(17) 0.37630(5) 0.83409(4) 0.0290(4) Uani 1 1 d . . . . .
F7B F 0.13942(17) 0.42005(6) 0.81793(5) 0.0338(4) Uani 1 1 d . . . . .
F8B F 0.12879(17) 0.46237(5) 0.76553(5) 0.0344(4) Uani 1 1 d . . . . .
F9B F 0.31942(18) 0.45790(5) 0.72913(5) 0.0340(4) Uani 1 1 d . . . . .
F10B F 0.51203(17) 0.41383(5) 0.74321(4) 0.0278(4) Uani 1 1 d . . . . .
F11B F 0.29255(18) 0.32661(5) 0.78870(5) 0.0361(4) Uani 1 1 d . . . . .
F12B F 0.2447(2) 0.25629(6) 0.79225(6) 0.0488(6) Uani 1 1 d . . . . .
F13B F 0.4321(2) 0.20647(5) 0.81063(6) 0.0497(6) Uani 1 1 d . . . . .
F14B F 0.6767(2) 0.23106(5) 0.82091(6) 0.0438(5) Uani 1 1 d . . . . .
F15B F 0.72932(18) 0.30212(5) 0.81445(5) 0.0319(4) Uani 1 1 d . . . . .
N1B N 0.6866(2) 0.37117(6) 0.86277(6) 0.0206(4) Uani 1 1 d . . . . .
N2B N 0.6635(2) 0.42893(6) 0.86978(5) 0.0193(4) Uani 1 1 d . . . . .
C1B C 0.7158(3) 0.39840(7) 0.88443(7) 0.0219(5) Uani 1 1 d . . . . .
C2B C 0.6156(2) 0.38371(7) 0.83502(6) 0.0189(5) Uani 1 1 d . . . . .
C3B C 0.6032(3) 0.42051(7) 0.84047(6) 0.0190(5) Uani 1 1 d . . . . .
H3B H 0.560111 0.437737 0.826475 0.023 Uiso 1 1 calc R U . . .
C4B C 0.7244(3) 0.33450(8) 0.87340(7) 0.0239(6) Uani 1 1 d . . . . .
C5B C 0.6386(3) 0.31318(8) 0.88795(7) 0.0273(6) Uani 1 1 d . . . . .
C6B C 0.6836(3) 0.28037(9) 0.90274(9) 0.0375(8) Uani 1 1 d . . . . .
H6B H 0.627535 0.265308 0.912732 0.045 Uiso 1 1 calc R U . C 5
C7B C 0.8084(4) 0.26970(10) 0.90294(10) 0.0431(9) Uani 1 1 d . . . . .
H7B H 0.837705 0.247707 0.913393 0.052 Uiso 1 1 calc R U . C 5
C8B C 0.8907(3) 0.29105(10) 0.88793(10) 0.0393(8) Uani 1 1 d . . . . .
H8B H 0.975722 0.283166 0.887943 0.047 Uiso 1 1 calc R U . C 5
C9B C 0.8515(3) 0.32381(9) 0.87282(8) 0.0293(6) Uani 1 1 d . . . . .
C10B C 0.5042(3) 0.32574(9) 0.88989(8) 0.0302(6) Uani 1 1 d . . . . .
H10B H 0.481428 0.343923 0.872782 0.036 Uiso 1 1 calc R U . . .
C11B C 0.4931(4) 0.34556(10) 0.92071(9) 0.0402(8) Uani 1 1 d . . . . .
H11D H 0.549536 0.367047 0.922589 0.060 Uiso 1 1 calc R U . C 5
H11E H 0.516888 0.328501 0.937953 0.060 Uiso 1 1 calc R U . C 5
H11F H 0.405761 0.353775 0.921279 0.060 Uiso 1 1 calc R U . C 5
C12B C 0.4081(3) 0.29386(10) 0.88571(9) 0.0372(7) Uani 1 1 d . . . . .
H12D H 0.419719 0.280039 0.866834 0.056 Uiso 1 1 calc R U . . .
H12E H 0.322235 0.303949 0.883979 0.056 Uiso 1 1 calc R U . . .
H12F H 0.421206 0.277286 0.903660 0.056 Uiso 1 1 calc R U . . .
C13B C 0.9464(3) 0.34693(10) 0.85753(9) 0.0360(7) Uani 1 1 d . . . . .
H13B H 0.898698 0.367004 0.845405 0.043 Uiso 1 1 calc R U . . .
C14B C 1.0154(4) 0.32421(13) 0.83494(11) 0.0495(10) Uani 1 1 d . . . . .
H14D H 1.069558 0.340560 0.824251 0.074 Uiso 1 1 calc R U . . .
H14E H 0.953392 0.312259 0.819676 0.074 Uiso 1 1 calc R U . . .
H14F H 1.067394 0.305267 0.846441 0.074 Uiso 1 1 calc R U . . .
C15B C 1.0423(4) 0.36524(12) 0.88152(11) 0.0496(10) Uani 1 1 d . . . . .
H15D H 1.103848 0.379041 0.870951 0.074 Uiso 1 1 calc R U . C 5
H15E H 1.086106 0.346218 0.894800 0.074 Uiso 1 1 calc R U . C 5
H15F H 0.998567 0.382244 0.894250 0.074 Uiso 1 1 calc R U . C 5
C16B C 0.6623(3) 0.46459(8) 0.88435(6) 0.0214(5) Uani 1 1 d . . . . .
C17B C 0.7711(3) 0.48659(8) 0.88596(8) 0.0283(6) Uani 1 1 d . . . . .
C18B C 0.7662(3) 0.52132(9) 0.90016(9) 0.0364(8) Uani 1 1 d . . . . .
H18B H 0.838618 0.536852 0.901837 0.044 Uiso 1 1 calc R U . . .
C19B C 0.6578(4) 0.53336(9) 0.91176(9) 0.0378(8) Uani 1 1 d . . . . .
H19B H 0.656124 0.557144 0.921022 0.045 Uiso 1 1 calc R U . . .
C20B C 0.5524(3) 0.51106(9) 0.90997(8) 0.0334(7) Uani 1 1 d . . . . .
H20B H 0.478521 0.519698 0.918005 0.040 Uiso 1 1 calc R U . . .
C21B C 0.5524(3) 0.47594(8) 0.89653(7) 0.0262(6) Uani 1 1 d . . . . .
C22B C 0.8909(3) 0.47384(9) 0.87338(9) 0.0338(7) Uani 1 1 d . . . . .
H22B H 0.873212 0.449302 0.863131 0.041 Uiso 1 1 calc R U . . .
C23B C 0.9957(4) 0.46843(12) 0.89998(11) 0.0484(10) Uani 1 1 d . . . . .
H23D H 1.070742 0.458361 0.891909 0.073 Uiso 1 1 calc R U . . .
H23E H 0.967216 0.451165 0.915125 0.073 Uiso 1 1 calc R U . . .
H23F H 1.016599 0.492280 0.910033 0.073 Uiso 1 1 calc R U . . .
C24B C 0.9319(4) 0.50048(11) 0.84915(10) 0.0453(9) Uani 1 1 d . . . . .
H24D H 1.005957 0.490382 0.840634 0.068 Uiso 1 1 calc R U . . .
H24E H 0.953514 0.524478 0.858868 0.068 Uiso 1 1 calc R U . . .
H24F H 0.862727 0.503671 0.832420 0.068 Uiso 1 1 calc R U . . .
C25B C 0.4349(3) 0.45183(9) 0.89427(8) 0.0300(6) Uani 1 1 d . . . . .
H25B H 0.459450 0.426547 0.887766 0.036 Uiso 1 1 calc R U . . .
C26B C 0.3339(3) 0.46647(10) 0.86928(9) 0.0364(7) Uani 1 1 d . . . . .
H26D H 0.369304 0.468282 0.849497 0.055 Uiso 1 1 calc R U . . .
H26E H 0.306060 0.491002 0.875308 0.055 Uiso 1 1 calc R U . . .
H26F H 0.261650 0.449517 0.867044 0.055 Uiso 1 1 calc R U . . .
C27B C 0.3812(4) 0.44793(13) 0.92525(10) 0.0491(10) Uani 1 1 d . . . . .
H27D H 0.309762 0.430691 0.922912 0.074 Uiso 1 1 calc R U . . .
H27E H 0.352539 0.472159 0.931773 0.074 Uiso 1 1 calc R U . . .
H27F H 0.446918 0.438449 0.940940 0.074 Uiso 1 1 calc R U . . .
C28B C 0.6620(3) 0.36380(8) 0.77617(7) 0.0214(5) Uani 1 1 d . . . . .
C29B C 0.7782(3) 0.38159(8) 0.77838(7) 0.0244(6) Uani 1 1 d . . . . .
C30B C 0.8601(3) 0.37952(9) 0.75576(7) 0.0279(6) Uani 1 1 d . . . . .
C31B C 0.8260(3) 0.35968(9) 0.72898(7) 0.0290(6) Uani 1 1 d . . . . .
C32B C 0.7106(3) 0.34224(8) 0.72521(7) 0.0263(6) Uani 1 1 d . . . . .
C33B C 0.6332(3) 0.34461(8) 0.74831(7) 0.0239(6) Uani 1 1 d . . . . .
C34B C 0.4368(3) 0.39119(8) 0.78961(7) 0.0213(5) Uani 1 1 d . . . . .
C35B C 0.3363(3) 0.39561(8) 0.80742(7) 0.0233(5) Uani 1 1 d . . . . .
C36B C 0.2328(3) 0.41827(8) 0.79973(7) 0.0254(6) Uani 1 1 d . . . . .
C37B C 0.2264(3) 0.43932(8) 0.77311(8) 0.0268(6) Uani 1 1 d . . . . .
C38B C 0.3227(3) 0.43700(8) 0.75493(7) 0.0257(6) Uani 1 1 d . . . . .
C39B C 0.4237(3) 0.41336(8) 0.76320(7) 0.0222(5) Uani 1 1 d . . . . .
C40B C 0.5141(3) 0.32003(8) 0.80495(7) 0.0249(6) Uani 1 1 d . . . . .
C41B C 0.3926(3) 0.30532(9) 0.79826(8) 0.0293(6) Uani 1 1 d . . . . .
C42B C 0.3645(3) 0.26786(9) 0.79981(8) 0.0342(7) Uani 1 1 d . . . . .
C43B C 0.4582(4) 0.24276(9) 0.80836(9) 0.0366(8) Uani 1 1 d . . . . .
C44B C 0.5814(4) 0.25520(9) 0.81378(8) 0.0339(7) Uani 1 1 d . . . . .
C45B C 0.6057(3) 0.29267(8) 0.81145(7) 0.0279(6) Uani 1 1 d . . . . .
B1B B 0.5588(3) 0.36431(8) 0.80207(8) 0.0209(6) Uani 1 1 d . . . . .
F2C F 1.3647(16) 0.3659(6) 0.4771(6) 0.048(5) Uani 0.150(10) 1 d . U P D 8
F4C F 1.149(2) 0.3024(6) 0.3925(6) 0.052(6) Uani 0.150(10) 1 d . U P D 8
F3C F 1.368(2) 0.3275(7) 0.4223(7) 0.061(6) Uani 0.150(10) 1 d . U P D 8
F1C F 1.152(2) 0.3799(6) 0.4999(7) 0.033(5) Uani 0.150(10) 1 d . U P D 8
F5C F 0.934(3) 0.3123(9) 0.4163(7) 0.034(6) Uani 0.150(10) 1 d . U P D 8
C31C C 1.256(3) 0.3349(7) 0.4360(7) 0.027(6) Uani 0.150(10) 1 d . U P D 8
C30C C 1.265(2) 0.3540(7) 0.4622(7) 0.019(5) Uani 0.150(10) 1 d . U P D 8
C28C C 1.036(3) 0.3459(8) 0.4579(7) 0.015(6) Uani 0.150(10) 1 d . U P D 8
C33C C 1.039(3) 0.3268(7) 0.4324(6) 0.013(5) Uani 0.150(10) 1 d . U P D 8
C32C C 1.156(3) 0.3211(8) 0.4205(8) 0.028(7) Uani 0.150(10) 1 d . U P D 8
C29C C 1.140(4) 0.3600(9) 0.4746(8) 0.028(8) Uani 0.150(10) 1 d . U P D 8
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
9 -33 -35 0.0827
-1 49 -15 0.0794
12 -28 -24 0.0684
-12 6 40 0.0608
-8 39 -17 0.0858
-14 -13 19 0.0485
15 -3 -3 0.0619
12 17 24 0.0826
4 37 -40 0.0485
-2 12 60 0.0812
-3 -50 3 0.0547
-2 -49 -11 0.0690
0 37 42 0.0897
-10 -16 46 0.0530
-14 11 -5 0.0817
9 -30 27 0.0735
14 -11 5 0.0599
-14 -20 5 0.0670
-12 -28 18 0.0478
14 0 19 0.0703
-8 -42 9 0.0504
8 18 43 0.0876
0 1 -2 0.0395
9 16 39 0.0770
4 -14 55 0.0826
10 29 21 0.0812
1 -2 -2 0.0552
-4 47 -18 0.0688
-5 -18 56 0.0625
-5 4 60 0.0635
-4 30 49 0.0699
-1 49 18 0.0711
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 O2 80.80(8) . . ?
O1 Cs1 O3 71.88(9) . . ?
O2 Cs1 O3 126.04(8) . . ?
C49 O1 C46 110.7(8) . . ?
C46 O1 C66 108.8(5) . . ?
C49 O1 Cs1 109.1(7) . . ?
C46 O1 Cs1 139.7(3) . . ?
C66 O1 Cs1 110.7(4) . . ?
C50 O2 C53 106.2(3) . . ?
C50 O2 Cs1 127.6(2) . . ?
C53 O2 Cs1 122.8(2) . . ?
C57 O3 C54 104.8(3) . . ?
C57 O3 Cs1 121.9(2) . . ?
C54 O3 Cs1 133.1(2) . . ?
O1 C46 C47 107.1(4) . . ?
O1 C46 C46C 99.0(9) . . ?
C46 C47 C48 100.1(5) . . ?
C47 C48 C66 96.0(7) . . ?
O1 C49 C47C 106.3(13) . . ?
O1 C49 Cs1 50.6(6) . . ?
C47C C49 Cs1 150.4(13) . . ?
O2 C50 C51 106.6(3) . . ?
C52 C51 C50 104.4(3) . . ?
C53 C52 C51 102.6(4) . . ?
O2 C53 C52 105.2(3) . . ?
O3 C54 C55 106.5(4) . . ?
C56 C55 C54 103.9(4) . . ?
C57 C56 C55 103.7(4) . . ?
O3 C57 C56 105.9(4) . . ?
O1 C66 C48 93.7(8) . . ?
O1 C66 Cs1 47.5(4) . . ?
C48 C66 Cs1 134.2(9) . . ?
C47C C46C C46 104.3(17) . . ?
C46C C47C C49 84.9(17) . . ?
O2A Cs1A O1A 87.97(10) . . ?
O2A Cs1A O3A 78.02(19) . . ?
O1A Cs1A O3A 84.79(15) . . ?
O3C Cs1C O2A 77.7(4) . . ?
O3C Cs1C O1A 95.0(4) . . ?
O2A Cs1C O1A 85.99(12) . . ?
C49A O1A C46A 105.9(4) . . ?
C49A O1A Cs1A 100.5(3) . . ?
C46A O1A Cs1A 115.3(4) . . ?
C49A O1A Cs1C 96.4(3) . . ?
C46A O1A Cs1C 115.9(4) . . ?
C53A O2A C50A 109.5(4) . . ?
C53A O2A Cs1C 106.3(3) . . ?
C50A O2A Cs1C 140.6(3) . . ?
C53A O2A Cs1A 111.8(3) . . ?
C50A O2A Cs1A 135.0(3) . . ?
C57A O3A C54A 104.8(8) . . ?
C57A O3A Cs1A 126.4(6) . . ?
C54A O3A Cs1A 127.7(7) . . ?
C54C O3C C59 116(2) . . ?
C54C O3C Cs1C 107.6(13) . . ?
C59 O3C Cs1C 130.6(17) . . ?
C59 C58 C55C 102(2) . . ?
C58 C59 O3C 99(2) . . ?
C58 C59 Cs1C 122.9(18) . . ?
O3C C59 Cs1C 32.9(12) . . ?
O1A C46A C47A 110.4(5) . . ?
O1A C46A Cs1A 45.3(3) . . ?
C47A C46A Cs1A 111.2(4) . . ?
C46A C47A C48A 102.3(4) . . ?
C49A C48A C47A 100.6(4) . . ?
O1A C49A C48A 105.6(4) . . ?
O1A C49A Cs1A 57.1(3) . . ?
C48A C49A Cs1A 97.6(3) . . ?
O1A C49A Cs1C 61.7(3) . . ?
C48A C49A Cs1C 95.6(3) . . ?
O2A C50A C51A 106.9(4) . . ?
C50A C51A C52A 103.3(4) . . ?
C51A C52A C53A 101.6(4) . . ?
O2A C53A C52A 104.0(4) . . ?
O2A C53A Cs1C 51.3(2) . . ?
C52A C53A Cs1C 153.8(3) . . ?
O2A C53A Cs1A 47.8(2) . . ?
C52A C53A Cs1A 151.0(3) . . ?
O3A C54A C55A 106.0(8) . . ?
C56A C55A C54A 106.1(8) . . ?
C55A C56A C57A 102.6(7) . . ?
O3A C57A C56A 105.4(7) . . ?
O3C C54C C55C 99.5(18) . . ?
O3C C54C Cs1C 50.5(11) . . ?
C55C C54C Cs1C 149.9(16) . . ?
C54C C55C C58 101.7(18) . . ?
O3B Cs1B O1B 85.9(3) . . ?
O3B Cs1B O2B 79.6(4) . . ?
O1B Cs1B O2B 77.83(10) . . ?
O1B Cs1D O2B 82.32(14) . . ?
O1B Cs1D O3D 97.3(2) . . ?
O2B Cs1D O3D 88.2(3) . . ?
C46B O1B C49B 108.1(3) . . ?
C46B O1B Cs1D 111.0(3) . . ?
C49B O1B Cs1D 140.4(3) . . ?
C46B O1B Cs1B 112.0(3) . . ?
C49B O1B Cs1B 138.9(3) . . ?
C50B O2B C53B 111.1(4) . . ?
C50B O2B Cs1D 127.3(3) . . ?
C53B O2B Cs1D 118.4(3) . . ?
C50B O2B Cs1B 125.8(3) . . ?
C53B O2B Cs1B 120.2(3) . . ?
C54B O3B C57B 104.8(13) . . ?
C54B O3B Cs1B 112.2(10) . . ?
C57B O3B Cs1B 143.0(13) . . ?
C54B O3D C57C 110.7(9) . . ?
C54B O3D Cs1D 106.7(6) . . ?
C57C O3D Cs1D 135.8(9) . . ?
O1B C46B C47B 105.0(4) . . ?
O1B C46B Cs1D 47.9(2) . . ?
C47B C46B Cs1D 141.8(3) . . ?
O1B C46B Cs1B 47.8(2) . . ?
C47B C46B Cs1B 143.3(3) . . ?
C46B C47B C48B 102.6(4) . . ?
C49B C48B C47B 104.5(4) . . ?
O1B C49B C48B 106.4(4) . . ?
O2B C50B C51B 104.2(5) . . ?
C52B C51B C50B 105.8(5) . . ?
C51B C52B C53B 103.2(5) . . ?
O2B C53B C52B 104.7(5) . . ?
O2B C53B Cs1D 42.3(2) . . ?
C52B C53B Cs1D 132.4(3) . . ?
O3D C54B C55B 108.7(7) . . ?
O3B C54B C55B 102.5(9) . . ?
O3B C54B Cs1B 47.1(8) . . ?
C55B C54B Cs1B 144.5(5) . . ?
O3D C54B Cs1D 52.7(5) . . ?
C55B C54B Cs1D 141.9(5) . . ?
C56B C55B C54B 101.4(7) . . ?
C54B C55B C56C 100.5(7) . . ?
C55B C56B C57B 95.7(10) . . ?
O3B C57B C56B 101.7(14) . . ?
C57C C56C C55B 100.1(9) . . ?
O3D C57C C56C 106.2(11) . . ?
C1 N1 C2 114.2(2) . . ?
C1 N1 C4 115.3(2) . . ?
C2 N1 C4 130.5(2) . . ?
C1 N2 C3 112.5(2) . . ?
C1 N2 C16 124.4(2) . . ?
C3 N2 C16 123.0(2) . . ?
N2 C1 N1 101.5(2) . . ?
N2 C1 Cs1 144.56(19) . . ?
N1 C1 Cs1 110.71(16) . . ?
C3 C2 N1 102.5(2) . . ?
C3 C2 B1 122.8(2) . . ?
N1 C2 B1 134.6(2) . . ?
C2 C3 N2 109.3(2) . . ?
C5 C4 C9 122.3(2) . . ?
C5 C4 N1 119.2(2) . . ?
C9 C4 N1 118.2(2) . . ?
C5 C4 Cs1 86.68(16) . . ?
C9 C4 Cs1 85.74(16) . . ?
N1 C4 Cs1 92.10(15) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 121.2(2) . . ?
C4 C5 C10 121.1(2) . . ?
C6 C5 Cs1 91.09(17) . . ?
C4 C5 Cs1 71.83(15) . . ?
C10 C5 Cs1 104.00(16) . . ?
C7 C6 C5 120.9(3) . . ?
C8 C7 C6 120.4(3) . . ?
C7 C8 C9 121.3(3) . . ?
C8 C9 C4 117.6(2) . . ?
C8 C9 C13 120.4(2) . . ?
C4 C9 C13 122.0(2) . . ?
C8 C9 Cs1 90.53(17) . . ?
C4 C9 Cs1 72.66(15) . . ?
C13 C9 Cs1 105.91(18) . . ?
C5 C10 C12 113.4(2) . . ?
C5 C10 C11 111.1(2) . . ?
C12 C10 C11 110.1(2) . . ?
C10 C11 Cs1 106.00(17) . . ?
C9 C13 C14 111.9(3) . . ?
C9 C13 C15 111.5(3) . . ?
C14 C13 C15 109.7(3) . . ?
C21 C16 C17 122.6(3) . . ?
C21 C16 N2 118.5(2) . . ?
C17 C16 N2 118.9(2) . . ?
C16 C17 C18 117.4(3) . . ?
C16 C17 C22 121.9(3) . . ?
C18 C17 C22 120.6(3) . . ?
C19 C18 C17 121.0(3) . . ?
C18 C19 C20 120.3(3) . . ?
C19 C20 C21 120.8(3) . . ?
C16 C21 C20 117.8(3) . . ?
C16 C21 C25 121.6(3) . . ?
C20 C21 C25 120.7(3) . . ?
C17 C22 C24 111.5(3) . . ?
C17 C22 C23 111.4(3) . . ?
C24 C22 C23 110.1(3) . . ?
C21 C25 C26 111.6(3) . . ?
C21 C25 C27 111.7(3) . . ?
C26 C25 C27 111.4(3) . . ?
C33 C28 C29 111.8(5) . . ?
C33 C28 B1 120.4(4) . . ?
C29 C28 B1 127.8(4) . . ?
F1 C29 C30 113.6(5) . . ?
F1 C29 C28 121.8(5) . . ?
C30 C29 C28 124.7(6) . . ?
F2 C30 C31 120.2(4) . . ?
F2 C30 C29 120.3(5) . . ?
C31 C30 C29 119.5(5) . . ?
F3 C31 C30 121.5(5) . . ?
F3 C31 C32 119.3(5) . . ?
C30 C31 C32 119.2(4) . . ?
F4 C32 C31 120.6(4) . . ?
F4 C32 C33 120.9(5) . . ?
C31 C32 C33 118.5(5) . . ?
F5 C33 C32 114.3(5) . . ?
F5 C33 C28 119.5(4) . . ?
C32 C33 C28 126.1(5) . . ?
C39 C34 C35 112.0(2) . . ?
C39 C34 B1 127.0(2) . . ?
C35 C34 B1 120.7(2) . . ?
F6 C35 C36 115.5(3) . . ?
F6 C35 C34 119.7(2) . . ?
C36 C35 C34 124.9(3) . . ?
F7 C36 C35 121.3(3) . . ?
F7 C36 C37 118.7(3) . . ?
C35 C36 C37 120.0(3) . . ?
F8 C37 C38 121.1(3) . . ?
F8 C37 C36 120.8(3) . . ?
C38 C37 C36 118.2(3) . . ?
F9 C38 C37 119.5(3) . . ?
F9 C38 C39 120.4(3) . . ?
C37 C38 C39 120.0(3) . . ?
F10 C39 C34 122.0(3) . . ?
F10 C39 C38 113.0(2) . . ?
C34 C39 C38 125.0(3) . . ?
C41 C40 C45 112.1(3) . . ?
C41 C40 B1 127.0(3) . . ?
C45 C40 B1 120.4(2) . . ?
F11 C41 C40 121.1(3) . . ?
F11 C41 C42 114.4(3) . . ?
C40 C41 C42 124.5(3) . . ?
F12 C42 C43 119.7(3) . . ?
F12 C42 C41 120.0(3) . . ?
C43 C42 C41 120.3(3) . . ?
F13 C43 C42 120.8(3) . . ?
F13 C43 C44 120.6(3) . . ?
C42 C43 C44 118.6(3) . . ?
F14 C44 C43 120.4(3) . . ?
F14 C44 C45 120.2(3) . . ?
C43 C44 C45 119.3(3) . . ?
F15 C45 C40 119.9(3) . . ?
F15 C45 C44 114.9(3) . . ?
C40 C45 C44 125.1(3) . . ?
C2 B1 C28 109.4(3) . . ?
C2 B1 C40 115.4(2) . . ?
C28 B1 C40 105.5(3) . . ?
C2 B1 C34 103.5(2) . . ?
C28 B1 C34 110.8(3) . . ?
C40 B1 C34 112.4(2) . . ?
C2 B1 C28C 121.4(9) . . ?
C40 B1 C28C 97.5(9) . . ?
C34 B1 C28C 106.7(9) . . ?
C1A N1A C2A 113.9(2) . . ?
C1A N1A C4A 114.3(2) . . ?
C2A N1A C4A 131.7(2) . . ?
C1A N2A C3A 112.5(2) . . ?
C1A N2A C16A 124.6(2) . . ?
C3A N2A C16A 122.5(2) . . ?
N2A C1A N1A 101.8(2) . . ?
N2A C1A Cs1A 152.55(19) . . ?
N1A C1A Cs1A 101.47(17) . . ?
C3A C2A N1A 102.5(2) . . ?
C3A C2A B1A 121.3(2) . . ?
N1A C2A B1A 136.2(2) . . ?
C2A C3A N2A 109.2(2) . . ?
C5A C4A C9A 122.2(3) . . ?
C5A C4A N1A 118.1(3) . . ?
C9A C4A N1A 119.2(3) . . ?
C5A C4A Cs1A 81.19(18) . . ?
C9A C4A Cs1A 80.85(17) . . ?
N1A C4A Cs1A 101.75(16) . . ?
C5A C4A Cs1C 84.61(19) . . ?
C9A C4A Cs1C 82.25(17) . . ?
N1A C4A Cs1C 96.59(18) . . ?
C6A C5A C4A 117.4(3) . . ?
C6A C5A C10A 119.7(3) . . ?
C4A C5A C10A 123.0(3) . . ?
C6A C5A Cs1A 81.0(2) . . ?
C4A C5A Cs1A 75.52(18) . . ?
C10A C5A Cs1A 112.8(2) . . ?
C6A C5A Cs1C 85.8(2) . . ?
C4A C5A Cs1C 72.58(19) . . ?
C10A C5A Cs1C 110.9(2) . . ?
C7A C6A C5A 121.3(3) . . ?
C7A C6A Cs1A 80.3(2) . . ?
C5A C6A Cs1A 76.2(2) . . ?
C7A C6A Cs1C 82.1(2) . . ?
C5A C6A Cs1C 72.4(2) . . ?
C6A C7A C8A 120.1(3) . . ?
C6A C7A Cs1A 77.5(2) . . ?
C8A C7A Cs1A 77.9(2) . . ?
C6A C7A Cs1C 77.0(2) . . ?
C8A C7A Cs1C 75.5(2) . . ?
C7A C8A C9A 121.3(3) . . ?
C7A C8A Cs1A 79.9(2) . . ?
C9A C8A Cs1A 75.60(18) . . ?
C7A C8A Cs1C 83.4(2) . . ?
C9A C8A Cs1C 71.56(19) . . ?
C8A C9A C4A 117.6(3) . . ?
C8A C9A C13A 120.9(3) . . ?
C4A C9A C13A 121.4(3) . . ?
C8A C9A Cs1A 81.72(18) . . ?
C4A C9A Cs1A 75.71(16) . . ?
C13A C9A Cs1A 109.41(18) . . ?
C8A C9A Cs1C 86.6(2) . . ?
C4A C9A Cs1C 74.57(17) . . ?
C13A C9A Cs1C 105.60(19) . . ?
C5A C10A C12A 111.6(3) . . ?
C5A C10A C11A 111.0(3) . . ?
C12A C10A C11A 110.4(3) . . ?
C9A C13A C15A 110.7(3) . . ?
C9A C13A C14A 113.6(3) . . ?
C15A C13A C14A 110.1(3) . . ?
C13A C15A Cs1C 102.8(2) . . ?
C13A C15A Cs1A 99.5(2) . . ?
C17A C16A C21A 122.7(3) . . ?
C17A C16A N2A 117.8(3) . . ?
C21A C16A N2A 119.4(3) . . ?
C16A C17A C18A 117.9(3) . . ?
C16A C17A C22A 121.4(3) . . ?
C18A C17A C22A 120.7(3) . . ?
C19A C18A C17A 120.6(3) . . ?
C18A C19A C20A 120.2(3) . . ?
C19A C20A C21A 121.3(3) . . ?
C20A C21A C16A 117.2(3) . . ?
C20A C21A C25A 121.8(3) . . ?
C16A C21A C25A 120.9(3) . . ?
C24A C22A C17A 112.3(3) . . ?
C24A C22A C23A 112.6(3) . . ?
C17A C22A C23A 109.9(3) . . ?
C21A C25A C27A 114.1(3) . . ?
C21A C25A C26A 110.5(3) . . ?
C27A C25A C26A 108.0(3) . . ?
C33A C28A C29A 112.6(3) . . ?
C33A C28A B1A 126.7(3) . . ?
C29A C28A B1A 120.4(2) . . ?
F1A C29A C30A 115.1(3) . . ?
F1A C29A C28A 119.7(2) . . ?
C30A C29A C28A 125.2(3) . . ?
F2A C30A C31A 120.3(3) . . ?
F2A C30A C29A 120.6(3) . . ?
C31A C30A C29A 119.1(3) . . ?
F3A C31A C32A 120.5(3) . . ?
F3A C31A C30A 120.7(3) . . ?
C32A C31A C30A 118.9(3) . . ?
F4A C32A C31A 120.1(3) . . ?
F4A C32A C33A 119.9(3) . . ?
C31A C32A C33A 120.0(3) . . ?
F5A C33A C28A 122.3(3) . . ?
F5A C33A C32A 113.6(3) . . ?
C28A C33A C32A 124.1(3) . . ?
C35A C34A C39A 113.3(3) . . ?
C35A C34A B1A 127.2(2) . . ?
C39A C34A B1A 119.6(2) . . ?
F6A C35A C34A 121.6(2) . . ?
F6A C35A C36A 114.8(3) . . ?
C34A C35A C36A 123.6(3) . . ?
F7A C36A C37A 119.9(3) . . ?
F7A C36A C35A 120.2(3) . . ?
C37A C36A C35A 119.9(3) . . ?
F8A C37A C36A 120.6(3) . . ?
F8A C37A C38A 120.3(3) . . ?
C36A C37A C38A 119.1(3) . . ?
F9A C38A C39A 120.9(3) . . ?
F9A C38A C37A 120.0(3) . . ?
C39A C38A C37A 119.0(3) . . ?
F10A C39A C38A 115.5(3) . . ?
F10A C39A C34A 119.5(2) . . ?
C38A C39A C34A 125.0(3) . . ?
C45A C40A C41A 113.2(2) . . ?
C45A C40A B1A 128.5(2) . . ?
C41A C40A B1A 117.7(2) . . ?
F11A C41A C42A 115.5(3) . . ?
F11A C41A C40A 119.9(2) . . ?
C42A C41A C40A 124.6(3) . . ?
F12A C42A C43A 120.7(3) . . ?
F12A C42A C41A 119.8(3) . . ?
C43A C42A C41A 119.5(3) . . ?
F13A C43A C44A 120.8(3) . . ?
F13A C43A C42A 120.2(3) . . ?
C44A C43A C42A 119.0(3) . . ?
F14A C44A C43A 119.8(3) . . ?
F14A C44A C45A 120.1(3) . . ?
C43A C44A C45A 120.1(3) . . ?
F15A C45A C40A 121.7(2) . . ?
F15A C45A C44A 114.6(3) . . ?
C40A C45A C44A 123.7(3) . . ?
C2A B1A C34A 113.2(2) . . ?
C2A B1A C40A 114.9(2) . . ?
C34A B1A C40A 103.1(2) . . ?
C2A B1A C28A 103.2(2) . . ?
C34A B1A C28A 109.7(2) . . ?
C40A B1A C28A 112.9(2) . . ?
C31B F3B Cs1 136.23(19) . . ?
C44B F14B Cs1A 144.4(2) . . ?
C44B F14B Cs1C 144.5(2) . . ?
C1B N1B C2B 114.1(2) . . ?
C1B N1B C4B 114.0(2) . . ?
C2B N1B C4B 131.7(2) . . ?
C1B N2B C3B 111.8(2) . . ?
C1B N2B C16B 123.1(2) . . ?
C3B N2B C16B 124.9(2) . . ?
N2B C1B N1B 102.3(2) . . ?
N2B C1B Cs1B 149.92(19) . . ?
N1B C1B Cs1B 107.33(17) . . ?
N2B C1B Cs1D 148.0(2) . . ?
N1B C1B Cs1D 108.65(17) . . ?
C3B C2B N1B 102.5(2) . . ?
C3B C2B B1B 122.4(2) . . ?
N1B C2B B1B 135.1(2) . . ?
C2B C3B N2B 109.2(2) . . ?
C5B C4B C9B 122.4(3) . . ?
C5B C4B N1B 118.4(3) . . ?
C9B C4B N1B 118.6(3) . . ?
C5B C4B Cs1B 85.99(19) . . ?
C9B C4B Cs1B 79.36(19) . . ?
N1B C4B Cs1B 96.96(16) . . ?
C5B C4B Cs1D 83.88(19) . . ?
C9B C4B Cs1D 81.9(2) . . ?
N1B C4B Cs1D 96.55(16) . . ?
C4B C5B C6B 117.7(3) . . ?
C4B C5B C10B 122.1(3) . . ?
C6B C5B C10B 120.1(3) . . ?
C4B C5B Cs1B 71.08(18) . . ?
C6B C5B Cs1B 85.2(2) . . ?
C10B C5B Cs1B 109.9(2) . . ?
C4B C5B Cs1D 73.52(18) . . ?
C6B C5B Cs1D 85.2(2) . . ?
C10B C5B Cs1D 107.4(2) . . ?
C7B C6B C5B 120.9(3) . . ?
C7B C6B Cs1B 79.2(2) . . ?
C5B C6B Cs1B 72.8(2) . . ?
C7B C6B Cs1D 81.3(2) . . ?
C5B C6B Cs1D 73.0(2) . . ?
C6B C7B C8B 120.1(3) . . ?
C6B C7B Cs1B 79.5(2) . . ?
C8B C7B Cs1B 73.3(2) . . ?
C6B C7B Cs1D 77.8(2) . . ?
C8B C7B Cs1D 75.7(2) . . ?
C7B C8B C9B 121.5(3) . . ?
C7B C8B Cs1B 85.1(3) . . ?
C9B C8B Cs1B 72.2(2) . . ?
C7B C8B Cs1D 83.1(3) . . ?
C9B C8B Cs1D 73.0(2) . . ?
C8B C9B C4B 117.4(3) . . ?
C8B C9B C13B 119.6(3) . . ?
C4B C9B C13B 123.0(3) . . ?
C8B C9B Cs1B 85.0(2) . . ?
C4B C9B Cs1B 76.82(19) . . ?
C13B C9B Cs1B 106.1(2) . . ?
C8B C9B Cs1D 85.1(2) . . ?
C4B C9B Cs1D 75.17(19) . . ?
C13B C9B Cs1D 107.7(2) . . ?
C5B C10B C11B 111.0(3) . . ?
C5B C10B C12B 113.0(3) . . ?
C11B C10B C12B 109.5(3) . . ?
C10B C11B Cs1D 100.3(2) . . ?
C10B C11B Cs1B 97.8(2) . . ?
C15B C13B C9B 111.5(3) . . ?
C15B C13B C14B 109.7(3) . . ?
C9B C13B C14B 112.2(3) . . ?
C13B C15B Cs1B 96.1(2) . . ?
C13B C15B Cs1D 96.2(2) . . ?
C17B C16B C21B 122.6(3) . . ?
C17B C16B N2B 118.8(3) . . ?
C21B C16B N2B 118.7(3) . . ?
C16B C17B C18B 117.2(3) . . ?
C16B C17B C22B 122.4(3) . . ?
C18B C17B C22B 120.4(3) . . ?
C19B C18B C17B 121.1(3) . . ?
C20B C19B C18B 120.4(3) . . ?
C19B C20B C21B 121.0(3) . . ?
C20B C21B C16B 117.7(3) . . ?
C20B C21B C25B 120.5(3) . . ?
C16B C21B C25B 121.8(3) . . ?
C17B C22B C23B 109.8(3) . . ?
C17B C22B C24B 112.2(3) . . ?
C23B C22B C24B 111.1(3) . . ?
C21B C25B C27B 112.7(3) . . ?
C21B C25B C26B 110.7(3) . . ?
C27B C25B C26B 110.6(3) . . ?
C29B C28B C33B 113.2(3) . . ?
C29B C28B B1B 127.1(2) . . ?
C33B C28B B1B 119.7(2) . . ?
F1B C29B C28B 121.5(3) . . ?
F1B C29B C30B 114.8(3) . . ?
C28B C29B C30B 123.7(3) . . ?
F2B C30B C31B 119.6(3) . . ?
F2B C30B C29B 120.5(3) . . ?
C31B C30B C29B 119.9(3) . . ?
F3B C31B C32B 120.6(3) . . ?
F3B C31B C30B 120.5(3) . . ?
C32B C31B C30B 118.9(3) . . ?
F4B C32B C33B 121.0(3) . . ?
F4B C32B C31B 119.7(3) . . ?
C33B C32B C31B 119.3(3) . . ?
F5B C33B C32B 115.3(3) . . ?
F5B C33B C28B 119.7(3) . . ?
C32B C33B C28B 125.0(3) . . ?
C39B C34B C35B 112.3(3) . . ?
C39B C34B B1B 127.1(3) . . ?
C35B C34B B1B 120.4(3) . . ?
F6B C35B C36B 115.7(3) . . ?
F6B C35B C34B 119.3(3) . . ?
C36B C35B C34B 125.0(3) . . ?
F7B C36B C37B 120.0(3) . . ?
F7B C36B C35B 120.7(3) . . ?
C37B C36B C35B 119.3(3) . . ?
F8B C37B C38B 120.5(3) . . ?
F8B C37B C36B 120.6(3) . . ?
C38B C37B C36B 118.9(3) . . ?
F9B C38B C37B 119.8(3) . . ?
F9B C38B C39B 120.3(3) . . ?
C37B C38B C39B 119.9(3) . . ?
F10B C39B C38B 113.7(3) . . ?
F10B C39B C34B 121.7(3) . . ?
C38B C39B C34B 124.6(3) . . ?
C45B C40B C41B 112.4(3) . . ?
C45B C40B B1B 119.5(3) . . ?
C41B C40B B1B 127.7(3) . . ?
F11B C41B C42B 113.9(3) . . ?
F11B C41B C40B 122.0(3) . . ?
C42B C41B C40B 124.0(3) . . ?
F12B C42B C43B 120.1(3) . . ?
F12B C42B C41B 119.6(3) . . ?
C43B C42B C41B 120.3(3) . . ?
F13B C43B C42B 121.0(3) . . ?
F13B C43B C44B 120.3(3) . . ?
C42B C43B C44B 118.6(3) . . ?
F14B C44B C43B 120.3(3) . . ?
F14B C44B C45B 120.5(3) . . ?
C43B C44B C45B 119.2(3) . . ?
F15B C45B C44B 115.4(3) . . ?
F15B C45B C40B 119.4(3) . . ?
C44B C45B C40B 125.1(3) . . ?
C2B B1B C28B 112.9(2) . . ?
C2B B1B C34B 103.2(2) . . ?
C28B B1B C34B 109.9(2) . . ?
C2B B1B C40B 114.9(2) . . ?
C28B B1B C40B 104.8(2) . . ?
C34B B1B C40B 111.3(2) . . ?
C32C C31C C30C 128(3) . . ?
C32C C31C F3C 113(3) . . ?
C30C C31C F3C 119(3) . . ?
F2C C30C C31C 126(3) . . ?
F2C C30C C29C 120(3) . . ?
C31C C30C C29C 114(2) . . ?
C33C C28C C29C 124(3) . . ?
C33C C28C B1 123(2) . . ?
C29C C28C B1 113(2) . . ?
C28C C33C F5C 123(3) . . ?
C28C C33C C32C 119(3) . . ?
F5C C33C C32C 118(3) . . ?
C31C C32C F4C 127(3) . . ?
C31C C32C C33C 118(3) . . ?
F4C C32C C33C 115(3) . . ?
F1C C29C C28C 131(3) . . ?
F1C C29C C30C 112(3) . . ?
C28C C29C C30C 117(3) . . ?
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 2.994(3) . ?
Cs1 O2 3.015(3) . ?
Cs1 O3 3.147(3) . ?
O1 C49 1.34(2) . ?
O1 C46 1.436(5) . ?
O1 C66 1.511(12) . ?
O2 C50 1.415(5) . ?
O2 C53 1.427(5) . ?
O3 C57 1.417(5) . ?
O3 C54 1.418(5) . ?
C46 C47 1.446(8) . ?
C46 C46C 1.64(3) . ?
C47 C48 1.537(10) . ?
C48 C66 1.625(14) . ?
C49 C47C 1.76(3) . ?
C50 C51 1.532(6) . ?
C51 C52 1.520(6) . ?
C52 C53 1.493(6) . ?
C54 C55 1.519(6) . ?
C55 C56 1.519(7) . ?
C56 C57 1.510(7) . ?
C46C C47C 1.49(3) . ?
Cs1A O2A 3.036(3) . ?
Cs1A O1A 3.067(4) . ?
Cs1A O3A 3.139(9) . ?
Cs1C O3C 2.77(2) . ?
Cs1C O2A 2.921(4) . ?
Cs1C O1A 3.282(6) . ?
O1A C49A 1.393(6) . ?
O1A C46A 1.439(8) . ?
O2A C53A 1.427(6) . ?
O2A C50A 1.431(6) . ?
O3A C57A 1.423(12) . ?
O3A C54A 1.506(14) . ?
O3C C54C 1.34(2) . ?
O3C C59 1.45(3) . ?
C58 C59 1.42(3) . ?
C58 C55C 1.50(3) . ?
C46A C47A 1.442(8) . ?
C47A C48A 1.536(7) . ?
C48A C49A 1.499(7) . ?
C50A C51A 1.508(7) . ?
C51A C52A 1.511(7) . ?
C52A C53A 1.521(7) . ?
C54A C55A 1.527(16) . ?
C55A C56A 1.502(13) . ?
C56A C57A 1.541(13) . ?
C54C C55C 1.45(3) . ?
Cs1B O3B 2.957(18) . ?
Cs1B O1B 2.987(3) . ?
Cs1B O2B 3.068(4) . ?
Cs1D O1B 2.869(4) . ?
Cs1D O2B 2.910(5) . ?
Cs1D O3D 3.140(11) . ?
O1B C46B 1.390(6) . ?
O1B C49B 1.441(6) . ?
O2B C50B 1.419(7) . ?
O2B C53B 1.432(6) . ?
O3B C54B 1.42(2) . ?
O3B C57B 1.52(3) . ?
O3D C54B 1.387(13) . ?
O3D C57C 1.390(17) . ?
C46B C47B 1.495(6) . ?
C47B C48B 1.550(6) . ?
C48B C49B 1.488(7) . ?
C50B C51B 1.519(10) . ?
C51B C52B 1.467(9) . ?
C52B C53B 1.482(7) . ?
C54B C55B 1.494(9) . ?
C55B C56B 1.382(14) . ?
C55B C56C 1.654(16) . ?
C56B C57B 1.60(2) . ?
C56C C57C 1.453(16) . ?
F1 C29 1.339(6) . ?
F2 C30 1.339(5) . ?
F3 C31 1.349(5) . ?
F4 C32 1.353(6) . ?
F5 C33 1.364(6) . ?
F6 C35 1.344(3) . ?
F7 C36 1.342(4) . ?
F8 C37 1.345(3) . ?
F9 C38 1.345(3) . ?
F10 C39 1.353(3) . ?
F11 C41 1.347(4) . ?
F12 C42 1.352(4) . ?
F13 C43 1.345(4) . ?
F14 C44 1.340(4) . ?
F15 C45 1.352(3) . ?
N1 C1 1.376(4) . ?
N1 C2 1.418(3) . ?
N1 C4 1.450(3) . ?
N2 C1 1.362(3) . ?
N2 C3 1.377(4) . ?
N2 C16 1.439(3) . ?
C2 C3 1.358(4) . ?
C2 B1 1.639(4) . ?
C4 C5 1.406(4) . ?
C4 C9 1.406(4) . ?
C5 C6 1.400(4) . ?
C5 C10 1.518(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.375(4) . ?
C8 C9 1.400(4) . ?
C9 C13 1.520(4) . ?
C10 C12 1.530(4) . ?
C10 C11 1.533(4) . ?
C13 C14 1.531(4) . ?
C13 C15 1.531(5) . ?
C16 C21 1.397(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.403(4) . ?
C17 C22 1.516(4) . ?
C18 C19 1.382(5) . ?
C19 C20 1.382(5) . ?
C20 C21 1.401(4) . ?
C21 C25 1.512(4) . ?
C22 C24 1.522(5) . ?
C22 C23 1.534(5) . ?
C25 C26 1.522(5) . ?
C25 C27 1.528(5) . ?
C28 C33 1.386(7) . ?
C28 C29 1.403(7) . ?
C28 B1 1.649(6) . ?
C29 C30 1.382(7) . ?
C30 C31 1.376(7) . ?
C31 C32 1.376(7) . ?
C32 C33 1.386(7) . ?
C34 C39 1.388(4) . ?
C34 C35 1.405(4) . ?
C34 B1 1.680(4) . ?
C35 C36 1.379(4) . ?
C36 C37 1.380(4) . ?
C37 C38 1.371(5) . ?
C38 C39 1.391(4) . ?
C40 C41 1.389(4) . ?
C40 C45 1.390(4) . ?
C40 B1 1.676(4) . ?
C41 C42 1.390(4) . ?
C42 C43 1.361(5) . ?
C43 C44 1.370(5) . ?
C44 C45 1.391(4) . ?
B1 C28C 1.82(3) . ?
F1A C29A 1.348(4) . ?
F2A C30A 1.343(4) . ?
F3A C31A 1.343(3) . ?
F4A C32A 1.350(4) . ?
F5A C33A 1.356(4) . ?
F6A C35A 1.346(3) . ?
F7A C36A 1.347(4) . ?
F8A C37A 1.346(4) . ?
F9A C38A 1.345(3) . ?
F10A C39A 1.357(3) . ?
F11A C41A 1.353(3) . ?
F12A C42A 1.350(4) . ?
F13A C43A 1.347(3) . ?
F14A C44A 1.350(4) . ?
F15A C45A 1.350(4) . ?
N1A C1A 1.382(4) . ?
N1A C2A 1.423(3) . ?
N1A C4A 1.449(4) . ?
N2A C1A 1.357(4) . ?
N2A C3A 1.382(3) . ?
N2A C16A 1.439(3) . ?
C2A C3A 1.360(4) . ?
C2A B1A 1.639(4) . ?
C4A C5A 1.405(4) . ?
C4A C9A 1.413(4) . ?
C5A C6A 1.404(4) . ?
C5A C10A 1.522(4) . ?
C6A C7A 1.383(5) . ?
C7A C8A 1.385(5) . ?
C8A C9A 1.396(4) . ?
C9A C13A 1.511(4) . ?
C10A C12A 1.528(5) . ?
C10A C11A 1.534(5) . ?
C13A C15A 1.528(5) . ?
C13A C14A 1.528(4) . ?
C16A C17A 1.390(4) . ?
C16A C21A 1.404(4) . ?
C17A C18A 1.400(4) . ?
C17A C22A 1.520(4) . ?
C18A C19A 1.384(5) . ?
C19A C20A 1.384(5) . ?
C20A C21A 1.396(4) . ?
C21A C25A 1.523(4) . ?
C22A C24A 1.502(6) . ?
C22A C23A 1.544(5) . ?
C25A C27A 1.526(5) . ?
C25A C26A 1.534(5) . ?
C28A C33A 1.389(4) . ?
C28A C29A 1.395(4) . ?
C28A B1A 1.673(4) . ?
C29A C30A 1.384(4) . ?
C30A C31A 1.377(5) . ?
C31A C32A 1.369(5) . ?
C32A C33A 1.395(4) . ?
C34A C35A 1.389(4) . ?
C34A C39A 1.391(4) . ?
C34A B1A 1.664(4) . ?
C35A C36A 1.389(4) . ?
C36A C37A 1.372(5) . ?
C37A C38A 1.376(5) . ?
C38A C39A 1.375(4) . ?
C40A C45A 1.388(4) . ?
C40A C41A 1.390(4) . ?
C40A B1A 1.666(4) . ?
C41A C42A 1.379(4) . ?
C42A C43A 1.371(5) . ?
C43A C44A 1.361(5) . ?
C44A C45A 1.391(4) . ?
F1B C29B 1.348(3) . ?
F2B C30B 1.344(4) . ?
F3B C31B 1.345(4) . ?
F4B C32B 1.345(3) . ?
F5B C33B 1.358(3) . ?
F6B C35B 1.352(3) . ?
F7B C36B 1.343(3) . ?
F8B C37B 1.344(3) . ?
F9B C38B 1.348(4) . ?
F10B C39B 1.354(3) . ?
F11B C41B 1.341(4) . ?
F12B C42B 1.347(4) . ?
F13B C43B 1.347(4) . ?
F14B C44B 1.347(4) . ?
F15B C45B 1.352(4) . ?
N1B C1B 1.372(4) . ?
N1B C2B 1.420(4) . ?
N1B C4B 1.445(3) . ?
N2B C1B 1.360(3) . ?
N2B C3B 1.391(3) . ?
N2B C16B 1.436(3) . ?
C2B C3B 1.360(4) . ?
C2B B1B 1.644(4) . ?
C4B C5B 1.401(4) . ?
C4B C9B 1.411(4) . ?
C5B C6B 1.406(4) . ?
C5B C10B 1.515(4) . ?
C6B C7B 1.383(5) . ?
C7B C8B 1.387(5) . ?
C8B C9B 1.394(4) . ?
C9B C13B 1.523(5) . ?
C10B C11B 1.535(5) . ?
C10B C12B 1.538(5) . ?
C13B C15B 1.522(6) . ?
C13B C14B 1.531(5) . ?
C16B C17B 1.401(4) . ?
C16B C21B 1.402(4) . ?
C17B C18B 1.402(4) . ?
C17B C22B 1.518(5) . ?
C18B C19B 1.383(5) . ?
C19B C20B 1.378(5) . ?
C20B C21B 1.397(4) . ?
C21B C25B 1.519(5) . ?
C22B C23B 1.523(5) . ?
C22B C24B 1.527(5) . ?
C25B C27B 1.529(5) . ?
C25B C26B 1.531(5) . ?
C28B C29B 1.389(4) . ?
C28B C33B 1.397(4) . ?
C28B B1B 1.662(4) . ?
C29B C30B 1.390(4) . ?
C30B C31B 1.378(4) . ?
C31B C32B 1.375(5) . ?
C32B C33B 1.374(4) . ?
C34B C39B 1.392(4) . ?
C34B C35B 1.401(4) . ?
C34B B1B 1.662(4) . ?
C35B C36B 1.383(4) . ?
C36B C37B 1.378(5) . ?
C37B C38B 1.368(5) . ?
C38B C39B 1.388(4) . ?
C40B C45B 1.395(4) . ?
C40B C41B 1.399(4) . ?
C40B B1B 1.678(4) . ?
C41B C42B 1.390(4) . ?
C42B C43B 1.368(5) . ?
C43B C44B 1.382(5) . ?
C44B C45B 1.385(4) . ?
F2C C30C 1.25(3) . ?
F4C C32C 1.39(4) . ?
F3C C31C 1.42(3) . ?
F1C C29C 1.31(3) . ?
F5C C33C 1.35(3) . ?
C31C C32C 1.29(4) . ?
C31C C30C 1.33(3) . ?
C30C C29C 1.51(5) . ?
C28C C33C 1.31(3) . ?
C28C C29C 1.35(4) . ?
C33C C32C 1.42(4) . ?
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
C66 O1 C46 C47 -4.1(8) . . . . ?
Cs1 O1 C46 C47 -171.7(4) . . . . ?
C49 O1 C46 C46C -6.3(12) . . . . ?
Cs1 O1 C46 C46C 164.0(10) . . . . ?
O1 C46 C47 C48 -32.5(8) . . . . ?
C46 C47 C48 C66 53.4(10) . . . . ?
C46 O1 C49 C47C -27.9(14) . . . . ?
Cs1 O1 C49 C47C 158.7(11) . . . . ?
C46 O1 C49 Cs1 173.4(6) . . . . ?
C53 O2 C50 C51 27.8(5) . . . . ?
Cs1 O2 C50 C51 -131.4(3) . . . . ?
O2 C50 C51 C52 -5.3(5) . . . . ?
C50 C51 C52 C53 -17.7(5) . . . . ?
C50 O2 C53 C52 -40.0(5) . . . . ?
Cs1 O2 C53 C52 120.5(3) . . . . ?
C51 C52 C53 O2 35.1(5) . . . . ?
C57 O3 C54 C55 36.3(5) . . . . ?
Cs1 O3 C54 C55 -148.8(3) . . . . ?
O3 C54 C55 C56 -18.7(5) . . . . ?
C54 C55 C56 C57 -4.7(5) . . . . ?
C54 O3 C57 C56 -39.6(5) . . . . ?
Cs1 O3 C57 C56 144.8(3) . . . . ?
C55 C56 C57 O3 26.8(5) . . . . ?
C46 O1 C66 C48 36.0(9) . . . . ?
Cs1 O1 C66 C48 -152.5(6) . . . . ?
C46 O1 C66 Cs1 -171.5(6) . . . . ?
C47 C48 C66 O1 -52.8(10) . . . . ?
C47 C48 C66 Cs1 -81.1(11) . . . . ?
O1 C46 C46C C47C 45(2) . . . . ?
C46 C46C C47C C49 -52(2) . . . . ?
O1 C49 C47C C46C 51(2) . . . . ?
Cs1 C49 C47C C46C 86(3) . . . . ?
C55C C58 C59 O3C 33(3) . . . . ?
C55C C58 C59 Cs1C 57(3) . . . . ?
C54C O3C C59 C58 -10(3) . . . . ?
Cs1C O3C C59 C58 140.5(18) . . . . ?
C54C O3C C59 Cs1C -150(3) . . . . ?
C49A O1A C46A C47A 10.0(8) . . . . ?
Cs1A O1A C46A C47A -100.1(6) . . . . ?
Cs1C O1A C46A C47A -95.4(6) . . . . ?
C49A O1A C46A Cs1A 110.1(5) . . . . ?
O1A C46A C47A C48A 14.6(7) . . . . ?
Cs1A C46A C47A C48A -34.0(5) . . . . ?
C46A C47A C48A C49A -31.6(6) . . . . ?
C46A O1A C49A C48A -31.3(7) . . . . ?
Cs1A O1A C49A C48A 89.0(4) . . . . ?
Cs1C O1A C49A C48A 88.0(4) . . . . ?
C46A O1A C49A Cs1A -120.3(5) . . . . ?
C46A O1A C49A Cs1C -119.2(5) . . . . ?
C47A C48A C49A O1A 39.4(5) . . . . ?
C47A C48A C49A Cs1A 97.2(3) . . . . ?
C47A C48A C49A Cs1C 101.5(3) . . . . ?
C53A O2A C50A C51A -4.5(6) . . . . ?
Cs1C O2A C50A C51A -158.8(3) . . . . ?
Cs1A O2A C50A C51A -160.0(3) . . . . ?
O2A C50A C51A C52A -19.5(5) . . . . ?
C50A C51A C52A C53A 34.4(5) . . . . ?
C50A O2A C53A C52A 26.7(6) . . . . ?
Cs1C O2A C53A C52A -170.0(3) . . . . ?
Cs1A O2A C53A C52A -171.8(3) . . . . ?
C50A O2A C53A Cs1C -163.3(5) . . . . ?
C50A O2A C53A Cs1A -161.5(5) . . . . ?
C51A C52A C53A O2A -37.7(5) . . . . ?
C51A C52A C53A Cs1C -55.5(10) . . . . ?
C51A C52A C53A Cs1A -50.3(9) . . . . ?
C57A O3A C54A C55A -25.5(10) . . . . ?
Cs1A O3A C54A C55A 142.7(7) . . . . ?
O3A C54A C55A C56A 1.9(10) . . . . ?
C54A C55A C56A C57A 20.2(9) . . . . ?
C54A O3A C57A C56A 38.7(10) . . . . ?
Cs1A O3A C57A C56A -129.7(6) . . . . ?
C55A C56A C57A O3A -37.1(9) . . . . ?
C59 O3C C54C C55C -19(3) . . . . ?
Cs1C O3C C54C C55C -176.1(14) . . . . ?
C59 O3C C54C Cs1C 157(3) . . . . ?
O3C C54C C55C C58 39(2) . . . . ?
Cs1C C54C C55C C58 33(4) . . . . ?
C59 C58 C55C C54C -47(3) . . . . ?
C49B O1B C46B C47B -37.5(5) . . . . ?
Cs1D O1B C46B C47B 148.6(3) . . . . ?
Cs1B O1B C46B C47B 151.4(3) . . . . ?
C49B O1B C46B Cs1D 173.8(5) . . . . ?
C49B O1B C46B Cs1B 171.0(5) . . . . ?
O1B C46B C47B C48B 33.3(4) . . . . ?
Cs1D C46B C47B C48B 72.0(6) . . . . ?
Cs1B C46B C47B C48B 69.7(6) . . . . ?
C46B C47B C48B C49B -17.4(5) . . . . ?
C46B O1B C49B C48B 25.7(6) . . . . ?
Cs1D O1B C49B C48B -163.3(4) . . . . ?
Cs1B O1B C49B C48B -167.0(3) . . . . ?
C47B C48B C49B O1B -3.6(5) . . . . ?
C53B O2B C50B C51B 3.3(7) . . . . ?
Cs1D O2B C50B C51B -155.7(4) . . . . ?
Cs1B O2B C50B C51B -157.1(4) . . . . ?
O2B C50B C51B C52B 17.6(8) . . . . ?
C50B C51B C52B C53B -30.9(7) . . . . ?
C50B O2B C53B C52B -22.7(6) . . . . ?
Cs1D O2B C53B C52B 138.4(4) . . . . ?
Cs1B O2B C53B C52B 139.0(4) . . . . ?
C50B O2B C53B Cs1D -161.1(6) . . . . ?
C51B C52B C53B O2B 32.6(6) . . . . ?
C51B C52B C53B Cs1D 69.8(6) . . . . ?
C57C O3D C54B C55B 14.2(13) . . . . ?
Cs1D O3D C54B C55B -141.8(6) . . . . ?
C57C O3D C54B Cs1D 156.0(13) . . . . ?
C57B O3B C54B C55B 23.3(12) . . . . ?
Cs1B O3B C54B C55B -158.8(6) . . . . ?
C57B O3B C54B Cs1B -177.9(14) . . . . ?
O3B C54B C55B C56B -53.7(11) . . . . ?
Cs1B C54B C55B C56B -80.9(11) . . . . ?
O3D C54B C55B C56C 8.9(11) . . . . ?
Cs1D C54B C55B C56C -44.0(11) . . . . ?
C54B C55B C56B C57B 55.9(12) . . . . ?
C54B O3B C57B C56B 9.3(15) . . . . ?
Cs1B O3B C57B C56B -167.5(12) . . . . ?
C55B C56B C57B O3B -40.7(14) . . . . ?
C54B C55B C56C C57C -27.1(13) . . . . ?
C54B O3D C57C C56C -34.3(15) . . . . ?
Cs1D O3D C57C C56C 111.7(12) . . . . ?
C55B C56C C57C O3D 36.6(14) . . . . ?
C3 N2 C1 N1 1.2(3) . . . . ?
C16 N2 C1 N1 177.8(2) . . . . ?
C3 N2 C1 Cs1 -154.2(2) . . . . ?
C16 N2 C1 Cs1 22.4(4) . . . . ?
C2 N1 C1 N2 -0.6(3) . . . . ?
C4 N1 C1 N2 179.3(2) . . . . ?
C2 N1 C1 Cs1 164.41(16) . . . . ?
C4 N1 C1 Cs1 -15.6(2) . . . . ?
C1 N1 C2 C3 -0.2(3) . . . . ?
C4 N1 C2 C3 179.9(2) . . . . ?
C1 N1 C2 B1 175.3(3) . . . . ?
C4 N1 C2 B1 -4.7(5) . . . . ?
N1 C2 C3 N2 0.9(3) . . . . ?
B1 C2 C3 N2 -175.2(2) . . . . ?
C1 N2 C3 C2 -1.4(3) . . . . ?
C16 N2 C3 C2 -178.1(2) . . . . ?
C1 N1 C4 C5 100.4(3) . . . . ?
C2 N1 C4 C5 -79.6(3) . . . . ?
C1 N1 C4 C9 -73.2(3) . . . . ?
C2 N1 C4 C9 106.7(3) . . . . ?
C1 N1 C4 Cs1 13.1(2) . . . . ?
C2 N1 C4 Cs1 -167.0(2) . . . . ?
C9 C4 C5 C6 1.4(4) . . . . ?
N1 C4 C5 C6 -172.0(2) . . . . ?
Cs1 C4 C5 C6 -81.4(2) . . . . ?
C9 C4 C5 C10 178.5(3) . . . . ?
N1 C4 C5 C10 5.1(4) . . . . ?
Cs1 C4 C5 C10 95.7(2) . . . . ?
C9 C4 C5 Cs1 82.8(3) . . . . ?
N1 C4 C5 Cs1 -90.6(2) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C10 C5 C6 C7 -176.9(3) . . . . ?
Cs1 C5 C6 C7 -69.7(3) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C7 C8 C9 C4 1.2(4) . . . . ?
C7 C8 C9 C13 -179.3(3) . . . . ?
C7 C8 C9 Cs1 71.8(3) . . . . ?
C5 C4 C9 C8 -2.1(4) . . . . ?
N1 C4 C9 C8 171.4(3) . . . . ?
Cs1 C4 C9 C8 81.3(2) . . . . ?
C5 C4 C9 C13 178.4(3) . . . . ?
N1 C4 C9 C13 -8.1(4) . . . . ?
Cs1 C4 C9 C13 -98.2(3) . . . . ?
C5 C4 C9 Cs1 -83.4(2) . . . . ?
N1 C4 C9 Cs1 90.1(2) . . . . ?
C6 C5 C10 C12 -29.9(4) . . . . ?
C4 C5 C10 C12 153.1(3) . . . . ?
Cs1 C5 C10 C12 -129.9(2) . . . . ?
C6 C5 C10 C11 94.7(3) . . . . ?
C4 C5 C10 C11 -82.3(3) . . . . ?
Cs1 C5 C10 C11 -5.3(2) . . . . ?
C5 C10 C11 Cs1 5.4(2) . . . . ?
C12 C10 C11 Cs1 131.9(2) . . . . ?
C8 C9 C13 C14 53.7(4) . . . . ?
C4 C9 C13 C14 -126.8(3) . . . . ?
Cs1 C9 C13 C14 154.0(2) . . . . ?
C8 C9 C13 C15 -69.6(4) . . . . ?
C4 C9 C13 C15 109.9(3) . . . . ?
Cs1 C9 C13 C15 30.6(3) . . . . ?
C1 N2 C16 C21 -86.8(3) . . . . ?
C3 N2 C16 C21 89.4(3) . . . . ?
C1 N2 C16 C17 96.1(3) . . . . ?
C3 N2 C16 C17 -87.7(3) . . . . ?
C21 C16 C17 C18 -0.8(5) . . . . ?
N2 C16 C17 C18 176.2(3) . . . . ?
C21 C16 C17 C22 178.4(3) . . . . ?
N2 C16 C17 C22 -4.6(4) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C22 C17 C18 C19 180.0(3) . . . . ?
C17 C18 C19 C20 1.9(6) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C17 C16 C21 C20 1.2(4) . . . . ?
N2 C16 C21 C20 -175.8(3) . . . . ?
C17 C16 C21 C25 -179.4(3) . . . . ?
N2 C16 C21 C25 3.6(4) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C19 C20 C21 C25 -179.5(3) . . . . ?
C16 C17 C22 C24 122.0(4) . . . . ?
C18 C17 C22 C24 -58.8(4) . . . . ?
C16 C17 C22 C23 -114.5(4) . . . . ?
C18 C17 C22 C23 64.7(4) . . . . ?
C16 C21 C25 C26 -116.8(3) . . . . ?
C20 C21 C25 C26 62.5(4) . . . . ?
C16 C21 C25 C27 117.6(3) . . . . ?
C20 C21 C25 C27 -63.0(4) . . . . ?
C33 C28 C29 F1 178.6(4) . . . . ?
B1 C28 C29 F1 -3.7(7) . . . . ?
C33 C28 C29 C30 -2.2(7) . . . . ?
B1 C28 C29 C30 175.5(4) . . . . ?
F1 C29 C30 F2 4.0(6) . . . . ?
C28 C29 C30 F2 -175.3(4) . . . . ?
F1 C29 C30 C31 -177.4(4) . . . . ?
C28 C29 C30 C31 3.3(7) . . . . ?
F2 C30 C31 F3 -3.8(7) . . . . ?
C29 C30 C31 F3 177.6(4) . . . . ?
F2 C30 C31 C32 177.5(4) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
F3 C31 C32 F4 -1.5(7) . . . . ?
C30 C31 C32 F4 177.2(4) . . . . ?
F3 C31 C32 C33 179.4(4) . . . . ?
C30 C31 C32 C33 -1.9(7) . . . . ?
F4 C32 C33 F5 0.4(7) . . . . ?
C31 C32 C33 F5 179.5(5) . . . . ?
F4 C32 C33 C28 -176.0(4) . . . . ?
C31 C32 C33 C28 3.1(8) . . . . ?
C29 C28 C33 F5 -177.3(5) . . . . ?
B1 C28 C33 F5 4.8(7) . . . . ?
C29 C28 C33 C32 -1.0(7) . . . . ?
B1 C28 C33 C32 -178.9(4) . . . . ?
C39 C34 C35 F6 179.5(3) . . . . ?
B1 C34 C35 F6 -6.1(4) . . . . ?
C39 C34 C35 C36 -0.4(4) . . . . ?
B1 C34 C35 C36 174.0(3) . . . . ?
F6 C35 C36 F7 0.7(5) . . . . ?
C34 C35 C36 F7 -179.4(3) . . . . ?
F6 C35 C36 C37 -179.3(3) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
F7 C36 C37 F8 -0.1(5) . . . . ?
C35 C36 C37 F8 179.9(3) . . . . ?
F7 C36 C37 C38 179.7(3) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
F8 C37 C38 F9 0.3(4) . . . . ?
C36 C37 C38 F9 -179.5(3) . . . . ?
F8 C37 C38 C39 179.7(3) . . . . ?
C36 C37 C38 C39 -0.1(5) . . . . ?
C35 C34 C39 F10 178.8(3) . . . . ?
B1 C34 C39 F10 4.8(4) . . . . ?
C35 C34 C39 C38 0.0(4) . . . . ?
B1 C34 C39 C38 -174.0(3) . . . . ?
F9 C38 C39 F10 0.8(4) . . . . ?
C37 C38 C39 F10 -178.6(3) . . . . ?
F9 C38 C39 C34 179.7(3) . . . . ?
C37 C38 C39 C34 0.3(5) . . . . ?
C45 C40 C41 F11 179.6(3) . . . . ?
B1 C40 C41 F11 -8.7(5) . . . . ?
C45 C40 C41 C42 -1.4(4) . . . . ?
B1 C40 C41 C42 170.3(3) . . . . ?
F11 C41 C42 F12 -0.7(4) . . . . ?
C40 C41 C42 F12 -179.7(3) . . . . ?
F11 C41 C42 C43 179.0(3) . . . . ?
C40 C41 C42 C43 0.0(5) . . . . ?
F12 C42 C43 F13 0.7(5) . . . . ?
C41 C42 C43 F13 -178.9(3) . . . . ?
F12 C42 C43 C44 -179.3(3) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
F13 C43 C44 F14 0.3(5) . . . . ?
C42 C43 C44 F14 -179.6(3) . . . . ?
F13 C43 C44 C45 179.5(3) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
C41 C40 C45 F15 179.2(3) . . . . ?
B1 C40 C45 F15 6.9(4) . . . . ?
C41 C40 C45 C44 2.0(4) . . . . ?
B1 C40 C45 C44 -170.3(3) . . . . ?
F14 C44 C45 F15 0.7(4) . . . . ?
C43 C44 C45 F15 -178.5(3) . . . . ?
F14 C44 C45 C40 178.0(3) . . . . ?
C43 C44 C45 C40 -1.2(5) . . . . ?
C3 C2 B1 C28 84.0(3) . . . . ?
N1 C2 B1 C28 -90.7(4) . . . . ?
C3 C2 B1 C40 -157.3(2) . . . . ?
N1 C2 B1 C40 28.1(4) . . . . ?
C3 C2 B1 C34 -34.1(3) . . . . ?
N1 C2 B1 C34 151.2(3) . . . . ?
C3 C2 B1 C28C 85.4(11) . . . . ?
N1 C2 B1 C28C -89.3(11) . . . . ?
C33 C28 B1 C2 172.5(4) . . . . ?
C29 C28 B1 C2 -5.0(5) . . . . ?
C33 C28 B1 C40 47.8(5) . . . . ?
C29 C28 B1 C40 -129.8(4) . . . . ?
C33 C28 B1 C34 -74.0(5) . . . . ?
C29 C28 B1 C34 108.4(5) . . . . ?
C41 C40 B1 C2 110.0(3) . . . . ?
C45 C40 B1 C2 -78.9(3) . . . . ?
C41 C40 B1 C28 -129.1(3) . . . . ?
C45 C40 B1 C28 42.0(4) . . . . ?
C41 C40 B1 C34 -8.3(4) . . . . ?
C45 C40 B1 C34 162.8(3) . . . . ?
C41 C40 B1 C28C -119.9(10) . . . . ?
C45 C40 B1 C28C 51.2(10) . . . . ?
C39 C34 B1 C2 123.3(3) . . . . ?
C35 C34 B1 C2 -50.2(3) . . . . ?
C39 C34 B1 C28 6.2(4) . . . . ?
C35 C34 B1 C28 -167.3(3) . . . . ?
C39 C34 B1 C40 -111.5(3) . . . . ?
C35 C34 B1 C40 75.0(3) . . . . ?
C39 C34 B1 C28C -5.8(10) . . . . ?
C35 C34 B1 C28C -179.3(10) . . . . ?
C3A N2A C1A N1A -1.8(3) . . . . ?
C16A N2A C1A N1A -174.3(3) . . . . ?
C3A N2A C1A Cs1A 145.5(3) . . . . ?
C16A N2A C1A Cs1A -27.0(6) . . . . ?
C2A N1A C1A N2A 1.3(3) . . . . ?
C4A N1A C1A N2A -179.5(2) . . . . ?
C2A N1A C1A Cs1A -164.02(18) . . . . ?
C4A N1A C1A Cs1A 15.2(3) . . . . ?
C1A N1A C2A C3A -0.2(3) . . . . ?
C4A N1A C2A C3A -179.3(3) . . . . ?
C1A N1A C2A B1A -178.5(3) . . . . ?
C4A N1A C2A B1A 2.4(5) . . . . ?
N1A C2A C3A N2A -0.9(3) . . . . ?
B1A C2A C3A N2A 177.7(2) . . . . ?
C1A N2A C3A C2A 1.8(3) . . . . ?
C16A N2A C3A C2A 174.5(2) . . . . ?
C1A N1A C4A C5A 70.8(4) . . . . ?
C2A N1A C4A C5A -110.2(3) . . . . ?
C1A N1A C4A C9A -101.4(3) . . . . ?
C2A N1A C4A C9A 77.7(4) . . . . ?
C1A N1A C4A Cs1A -15.4(3) . . . . ?
C2A N1A C4A Cs1A 163.6(2) . . . . ?
C1A N1A C4A Cs1C -16.6(2) . . . . ?
C2A N1A C4A Cs1C 162.4(3) . . . . ?
C9A C4A C5A C6A 1.7(5) . . . . ?
N1A C4A C5A C6A -170.2(3) . . . . ?
Cs1A C4A C5A C6A -71.5(3) . . . . ?
Cs1C C4A C5A C6A -75.6(3) . . . . ?
C9A C4A C5A C10A -178.7(3) . . . . ?
N1A C4A C5A C10A 9.4(4) . . . . ?
Cs1A C4A C5A C10A 108.0(3) . . . . ?
Cs1C C4A C5A C10A 104.0(3) . . . . ?
C9A C4A C5A Cs1A 73.3(3) . . . . ?
N1A C4A C5A Cs1A -98.7(2) . . . . ?
C9A C4A C5A Cs1C 77.3(3) . . . . ?
N1A C4A C5A Cs1C -94.6(2) . . . . ?
C4A C5A C6A C7A -0.9(5) . . . . ?
C10A C5A C6A C7A 179.5(3) . . . . ?
Cs1A C5A C6A C7A -69.3(3) . . . . ?
Cs1C C5A C6A C7A -68.8(3) . . . . ?
C4A C5A C6A Cs1A 68.4(3) . . . . ?
C10A C5A C6A Cs1A -111.2(3) . . . . ?
C4A C5A C6A Cs1C 67.9(3) . . . . ?
C10A C5A C6A Cs1C -111.7(3) . . . . ?
C5A C6A C7A C8A -0.7(6) . . . . ?
Cs1A C6A C7A C8A -67.9(3) . . . . ?
Cs1C C6A C7A C8A -64.5(3) . . . . ?
C5A C6A C7A Cs1A 67.2(3) . . . . ?
C5A C6A C7A Cs1C 63.8(3) . . . . ?
C6A C7A C8A C9A 1.5(6) . . . . ?
Cs1A C7A C8A C9A -66.2(3) . . . . ?
Cs1C C7A C8A C9A -63.7(3) . . . . ?
C6A C7A C8A Cs1A 67.7(3) . . . . ?
C6A C7A C8A Cs1C 65.3(3) . . . . ?
C7A C8A C9A C4A -0.7(5) . . . . ?
Cs1A C8A C9A C4A -69.0(2) . . . . ?
Cs1C C8A C9A C4A -70.6(2) . . . . ?
C7A C8A C9A C13A 176.1(3) . . . . ?
Cs1A C8A C9A C13A 107.7(3) . . . . ?
Cs1C C8A C9A C13A 106.1(3) . . . . ?
C7A C8A C9A Cs1A 68.4(3) . . . . ?
C7A C8A C9A Cs1C 69.9(3) . . . . ?
C5A C4A C9A C8A -1.0(4) . . . . ?
N1A C4A C9A C8A 170.9(3) . . . . ?
Cs1A C4A C9A C8A 72.5(3) . . . . ?
Cs1C C4A C9A C8A 77.6(3) . . . . ?
C5A C4A C9A C13A -177.7(3) . . . . ?
N1A C4A C9A C13A -5.8(4) . . . . ?
Cs1A C4A C9A C13A -104.3(3) . . . . ?
Cs1C C4A C9A C13A -99.1(3) . . . . ?
C5A C4A C9A Cs1A -73.4(3) . . . . ?
N1A C4A C9A Cs1A 98.4(2) . . . . ?
C5A C4A C9A Cs1C -78.6(3) . . . . ?
N1A C4A C9A Cs1C 93.3(3) . . . . ?
C6A C5A C10A C12A -56.5(4) . . . . ?
C4A C5A C10A C12A 123.9(3) . . . . ?
Cs1A C5A C10A C12A -149.0(2) . . . . ?
Cs1C C5A C10A C12A -153.8(2) . . . . ?
C6A C5A C10A C11A 67.1(4) . . . . ?
C4A C5A C10A C11A -112.5(4) . . . . ?
Cs1A C5A C10A C11A -25.4(3) . . . . ?
Cs1C C5A C10A C11A -30.2(3) . . . . ?
C8A C9A C13A C15A -93.3(3) . . . . ?
C4A C9A C13A C15A 83.3(3) . . . . ?
Cs1A C9A C13A C15A -1.4(3) . . . . ?
Cs1C C9A C13A C15A 2.1(3) . . . . ?
C8A C9A C13A C14A 31.3(4) . . . . ?
C4A C9A C13A C14A -152.1(3) . . . . ?
Cs1A C9A C13A C14A 123.1(2) . . . . ?
Cs1C C9A C13A C14A 126.7(2) . . . . ?
C9A C13A C15A Cs1C -2.1(3) . . . . ?
C14A C13A C15A Cs1C -128.6(2) . . . . ?
C9A C13A C15A Cs1A 1.3(2) . . . . ?
C14A C13A C15A Cs1A -125.2(2) . . . . ?
C1A N2A C16A C17A 91.7(4) . . . . ?
C3A N2A C16A C17A -80.0(4) . . . . ?
C1A N2A C16A C21A -91.3(4) . . . . ?
C3A N2A C16A C21A 96.9(3) . . . . ?
C21A C16A C17A C18A -0.8(5) . . . . ?
N2A C16A C17A C18A 176.1(3) . . . . ?
C21A C16A C17A C22A 178.3(3) . . . . ?
N2A C16A C17A C22A -4.9(4) . . . . ?
C16A C17A C18A C19A 0.5(5) . . . . ?
C22A C17A C18A C19A -178.6(3) . . . . ?
C17A C18A C19A C20A 0.3(5) . . . . ?
C18A C19A C20A C21A -0.9(5) . . . . ?
C19A C20A C21A C16A 0.7(5) . . . . ?
C19A C20A C21A C25A -176.7(3) . . . . ?
C17A C16A C21A C20A 0.2(4) . . . . ?
N2A C16A C21A C20A -176.6(3) . . . . ?
C17A C16A C21A C25A 177.5(3) . . . . ?
N2A C16A C21A C25A 0.8(4) . . . . ?
C16A C17A C22A C24A 122.9(4) . . . . ?
C18A C17A C22A C24A -58.0(4) . . . . ?
C16A C17A C22A C23A -110.9(4) . . . . ?
C18A C17A C22A C23A 68.2(4) . . . . ?
C20A C21A C25A C27A -27.5(4) . . . . ?
C16A C21A C25A C27A 155.3(3) . . . . ?
C20A C21A C25A C26A 94.5(3) . . . . ?
C16A C21A C25A C26A -82.7(3) . . . . ?
C33A C28A C29A F1A 177.9(2) . . . . ?
B1A C28A C29A F1A 2.9(4) . . . . ?
C33A C28A C29A C30A -1.9(4) . . . . ?
B1A C28A C29A C30A -176.8(3) . . . . ?
F1A C29A C30A F2A 0.9(4) . . . . ?
C28A C29A C30A F2A -179.4(3) . . . . ?
F1A C29A C30A C31A -178.8(3) . . . . ?
C28A C29A C30A C31A 0.9(5) . . . . ?
F2A C30A C31A F3A 0.1(5) . . . . ?
C29A C30A C31A F3A 179.8(3) . . . . ?
F2A C30A C31A C32A -179.3(3) . . . . ?
C29A C30A C31A C32A 0.4(5) . . . . ?
F3A C31A C32A F4A 0.0(4) . . . . ?
C30A C31A C32A F4A 179.4(3) . . . . ?
F3A C31A C32A C33A -179.9(3) . . . . ?
C30A C31A C32A C33A -0.5(5) . . . . ?
C29A C28A C33A F5A -177.6(2) . . . . ?
B1A C28A C33A F5A -3.0(4) . . . . ?
C29A C28A C33A C32A 1.7(4) . . . . ?
B1A C28A C33A C32A 176.3(3) . . . . ?
F4A C32A C33A F5A -1.2(4) . . . . ?
C31A C32A C33A F5A 178.7(3) . . . . ?
F4A C32A C33A C28A 179.4(3) . . . . ?
C31A C32A C33A C28A -0.6(5) . . . . ?
C39A C34A C35A F6A 178.7(3) . . . . ?
B1A C34A C35A F6A -1.1(4) . . . . ?
C39A C34A C35A C36A -2.0(4) . . . . ?
B1A C34A C35A C36A 178.2(3) . . . . ?
F6A C35A C36A F7A 0.2(4) . . . . ?
C34A C35A C36A F7A -179.2(3) . . . . ?
F6A C35A C36A C37A -179.7(3) . . . . ?
C34A C35A C36A C37A 0.9(5) . . . . ?
F7A C36A C37A F8A 1.1(5) . . . . ?
C35A C36A C37A F8A -179.0(3) . . . . ?
F7A C36A C37A C38A -179.3(3) . . . . ?
C35A C36A C37A C38A 0.6(5) . . . . ?
F8A C37A C38A F9A 0.1(5) . . . . ?
C36A C37A C38A F9A -179.5(3) . . . . ?
F8A C37A C38A C39A 178.8(3) . . . . ?
C36A C37A C38A C39A -0.8(5) . . . . ?
F9A C38A C39A F10A 0.9(4) . . . . ?
C37A C38A C39A F10A -177.8(3) . . . . ?
F9A C38A C39A C34A 178.2(3) . . . . ?
C37A C38A C39A C34A -0.5(5) . . . . ?
C35A C34A C39A F10A 179.1(2) . . . . ?
B1A C34A C39A F10A -1.1(4) . . . . ?
C35A C34A C39A C38A 1.8(4) . . . . ?
B1A C34A C39A C38A -178.4(3) . . . . ?
C45A C40A C41A F11A -176.8(2) . . . . ?
B1A C40A C41A F11A -5.2(4) . . . . ?
C45A C40A C41A C42A 0.7(4) . . . . ?
B1A C40A C41A C42A 172.2(3) . . . . ?
F11A C41A C42A F12A -2.6(4) . . . . ?
C40A C41A C42A F12A 179.9(3) . . . . ?
F11A C41A C42A C43A 176.5(3) . . . . ?
C40A C41A C42A C43A -1.0(5) . . . . ?
F12A C42A C43A F13A 0.4(4) . . . . ?
C41A C42A C43A F13A -178.6(3) . . . . ?
F12A C42A C43A C44A 179.9(3) . . . . ?
C41A C42A C43A C44A 0.8(4) . . . . ?
F13A C43A C44A F14A -1.1(4) . . . . ?
C42A C43A C44A F14A 179.5(3) . . . . ?
F13A C43A C44A C45A 179.1(3) . . . . ?
C42A C43A C44A C45A -0.3(5) . . . . ?
C41A C40A C45A F15A 177.5(3) . . . . ?
B1A C40A C45A F15A 7.1(5) . . . . ?
C41A C40A C45A C44A -0.2(4) . . . . ?
B1A C40A C45A C44A -170.6(3) . . . . ?
F14A C44A C45A F15A 2.4(4) . . . . ?
C43A C44A C45A F15A -177.8(3) . . . . ?
F14A C44A C45A C40A -179.8(3) . . . . ?
C43A C44A C45A C40A 0.0(5) . . . . ?
C3A C2A B1A C34A -85.5(3) . . . . ?
N1A C2A B1A C34A 92.6(4) . . . . ?
C3A C2A B1A C40A 156.4(3) . . . . ?
N1A C2A B1A C40A -25.6(4) . . . . ?
C3A C2A B1A C28A 33.0(3) . . . . ?
N1A C2A B1A C28A -148.9(3) . . . . ?
C35A C34A B1A C2A 2.6(4) . . . . ?
C39A C34A B1A C2A -177.2(2) . . . . ?
C35A C34A B1A C40A 127.4(3) . . . . ?
C39A C34A B1A C40A -52.4(3) . . . . ?
C35A C34A B1A C28A -112.1(3) . . . . ?
C39A C34A B1A C28A 68.1(3) . . . . ?
C45A C40A B1A C2A -118.2(3) . . . . ?
C41A C40A B1A C2A 71.8(3) . . . . ?
C45A C40A B1A C34A 118.1(3) . . . . ?
C41A C40A B1A C34A -51.9(3) . . . . ?
C45A C40A B1A C28A -0.1(4) . . . . ?
C41A C40A B1A C28A -170.2(2) . . . . ?
C33A C28A B1A C2A -114.0(3) . . . . ?
C29A C28A B1A C2A 60.1(3) . . . . ?
C33A C28A B1A C34A 6.9(4) . . . . ?
C29A C28A B1A C34A -178.9(2) . . . . ?
C33A C28A B1A C40A 121.3(3) . . . . ?
C29A C28A B1A C40A -64.5(3) . . . . ?
C3B N2B C1B N1B 0.8(3) . . . . ?
C16B N2B C1B N1B 175.7(2) . . . . ?
C3B N2B C1B Cs1B -169.7(3) . . . . ?
C16B N2B C1B Cs1B 5.1(5) . . . . ?
C3B N2B C1B Cs1D -164.9(3) . . . . ?
C16B N2B C1B Cs1D 9.9(5) . . . . ?
C2B N1B C1B N2B -0.9(3) . . . . ?
C4B N1B C1B N2B -175.9(2) . . . . ?
C2B N1B C1B Cs1B 174.19(17) . . . . ?
C4B N1B C1B Cs1B -0.9(3) . . . . ?
C2B N1B C1B Cs1D 171.23(18) . . . . ?
C4B N1B C1B Cs1D -3.8(3) . . . . ?
C1B N1B C2B C3B 0.6(3) . . . . ?
C4B N1B C2B C3B 174.5(3) . . . . ?
C1B N1B C2B B1B 178.4(3) . . . . ?
C4B N1B C2B B1B -7.6(5) . . . . ?
N1B C2B C3B N2B 0.0(3) . . . . ?
B1B C2B C3B N2B -178.2(2) . . . . ?
C1B N2B C3B C2B -0.5(3) . . . . ?
C16B N2B C3B C2B -175.3(3) . . . . ?
C1B N1B C4B C5B 90.0(3) . . . . ?
C2B N1B C4B C5B -84.0(4) . . . . ?
C1B N1B C4B C9B -80.9(4) . . . . ?
C2B N1B C4B C9B 105.2(4) . . . . ?
C1B N1B C4B Cs1B 0.8(2) . . . . ?
C2B N1B C4B Cs1B -173.2(3) . . . . ?
C1B N1B C4B Cs1D 3.4(2) . . . . ?
C2B N1B C4B Cs1D -170.5(3) . . . . ?
C9B C4B C5B C6B 1.0(5) . . . . ?
N1B C4B C5B C6B -169.5(3) . . . . ?
Cs1B C4B C5B C6B -73.8(3) . . . . ?
Cs1D C4B C5B C6B -75.4(3) . . . . ?
C9B C4B C5B C10B 176.9(3) . . . . ?
N1B C4B C5B C10B 6.4(5) . . . . ?
Cs1B C4B C5B C10B 102.1(3) . . . . ?
Cs1D C4B C5B C10B 100.5(3) . . . . ?
C9B C4B C5B Cs1B 74.7(3) . . . . ?
N1B C4B C5B Cs1B -95.8(2) . . . . ?
C9B C4B C5B Cs1D 76.3(3) . . . . ?
N1B C4B C5B Cs1D -94.2(2) . . . . ?
C4B C5B C6B C7B 0.2(5) . . . . ?
C10B C5B C6B C7B -175.8(4) . . . . ?
Cs1B C5B C6B C7B -65.5(4) . . . . ?
Cs1D C5B C6B C7B -68.4(4) . . . . ?
C4B C5B C6B Cs1B 65.7(3) . . . . ?
C10B C5B C6B Cs1B -110.3(3) . . . . ?
C4B C5B C6B Cs1D 68.6(3) . . . . ?
C10B C5B C6B Cs1D -107.4(3) . . . . ?
C5B C6B C7B C8B -1.3(6) . . . . ?
Cs1B C6B C7B C8B -63.5(4) . . . . ?
Cs1D C6B C7B C8B -65.3(4) . . . . ?
C5B C6B C7B Cs1B 62.2(3) . . . . ?
C5B C6B C7B Cs1D 64.1(3) . . . . ?
C6B C7B C8B C9B 1.1(7) . . . . ?
Cs1B C7B C8B C9B -65.7(4) . . . . ?
Cs1D C7B C8B C9B -65.3(4) . . . . ?
C6B C7B C8B Cs1B 66.8(4) . . . . ?
C6B C7B C8B Cs1D 66.4(4) . . . . ?
C7B C8B C9B C4B 0.0(6) . . . . ?
Cs1B C8B C9B C4B -72.4(3) . . . . ?
Cs1D C8B C9B C4B -70.5(3) . . . . ?
C7B C8B C9B C13B 178.1(4) . . . . ?
Cs1B C8B C9B C13B 105.7(3) . . . . ?
Cs1D C8B C9B C13B 107.5(3) . . . . ?
C7B C8B C9B Cs1B 72.4(4) . . . . ?
C7B C8B C9B Cs1D 70.5(4) . . . . ?
C5B C4B C9B C8B -1.1(5) . . . . ?
N1B C4B C9B C8B 169.4(3) . . . . ?
Cs1B C4B C9B C8B 77.2(3) . . . . ?
Cs1D C4B C9B C8B 76.3(3) . . . . ?
C5B C4B C9B C13B -179.1(3) . . . . ?
N1B C4B C9B C13B -8.6(5) . . . . ?
Cs1B C4B C9B C13B -100.8(3) . . . . ?
Cs1D C4B C9B C13B -101.7(3) . . . . ?
C5B C4B C9B Cs1B -78.3(3) . . . . ?
N1B C4B C9B Cs1B 92.2(2) . . . . ?
C5B C4B C9B Cs1D -77.4(3) . . . . ?
N1B C4B C9B Cs1D 93.1(2) . . . . ?
C4B C5B C10B C11B -94.9(4) . . . . ?
C6B C5B C10B C11B 80.9(4) . . . . ?
Cs1B C5B C10B C11B -15.2(3) . . . . ?
Cs1D C5B C10B C11B -13.7(3) . . . . ?
C4B C5B C10B C12B 141.7(3) . . . . ?
C6B C5B C10B C12B -42.5(4) . . . . ?
Cs1B C5B C10B C12B -138.7(2) . . . . ?
Cs1D C5B C10B C12B -137.2(2) . . . . ?
C5B C10B C11B Cs1D 12.8(3) . . . . ?
C12B C10B C11B Cs1D 138.2(2) . . . . ?
C5B C10B C11B Cs1B 13.4(3) . . . . ?
C12B C10B C11B Cs1B 138.8(2) . . . . ?
C8B C9B C13B C15B -70.2(4) . . . . ?
C4B C9B C13B C15B 107.7(4) . . . . ?
Cs1B C9B C13B C15B 23.2(3) . . . . ?
Cs1D C9B C13B C15B 24.2(3) . . . . ?
C8B C9B C13B C14B 53.4(5) . . . . ?
C4B C9B C13B C14B -128.7(4) . . . . ?
Cs1B C9B C13B C14B 146.8(3) . . . . ?
Cs1D C9B C13B C14B 147.8(3) . . . . ?
C9B C13B C15B Cs1B -20.9(3) . . . . ?
C14B C13B C15B Cs1B -145.8(3) . . . . ?
C9B C13B C15B Cs1D -21.4(3) . . . . ?
C14B C13B C15B Cs1D -146.4(3) . . . . ?
C1B N2B C16B C17B 80.8(4) . . . . ?
C3B N2B C16B C17B -105.0(3) . . . . ?
C1B N2B C16B C21B -98.9(3) . . . . ?
C3B N2B C16B C21B 75.3(4) . . . . ?
C21B C16B C17B C18B -0.7(5) . . . . ?
N2B C16B C17B C18B 179.6(3) . . . . ?
C21B C16B C17B C22B 178.6(3) . . . . ?
N2B C16B C17B C22B -1.1(4) . . . . ?
C16B C17B C18B C19B -0.7(5) . . . . ?
C22B C17B C18B C19B -180.0(3) . . . . ?
C17B C18B C19B C20B 0.9(6) . . . . ?
C18B C19B C20B C21B 0.1(6) . . . . ?
C19B C20B C21B C16B -1.4(5) . . . . ?
C19B C20B C21B C25B -179.1(3) . . . . ?
C17B C16B C21B C20B 1.7(4) . . . . ?
N2B C16B C21B C20B -178.6(3) . . . . ?
C17B C16B C21B C25B 179.4(3) . . . . ?
N2B C16B C21B C25B -0.9(4) . . . . ?
C16B C17B C22B C23B -113.2(4) . . . . ?
C18B C17B C22B C23B 66.1(4) . . . . ?
C16B C17B C22B C24B 122.8(3) . . . . ?
C18B C17B C22B C24B -57.9(4) . . . . ?
C20B C21B C25B C27B -51.1(4) . . . . ?
C16B C21B C25B C27B 131.2(3) . . . . ?
C20B C21B C25B C26B 73.3(4) . . . . ?
C16B C21B C25B C26B -104.4(3) . . . . ?
C33B C28B C29B F1B 177.6(3) . . . . ?
B1B C28B C29B F1B -0.9(5) . . . . ?
C33B C28B C29B C30B -2.2(4) . . . . ?
B1B C28B C29B C30B 179.3(3) . . . . ?
F1B C29B C30B F2B 0.9(4) . . . . ?
C28B C29B C30B F2B -179.3(3) . . . . ?
F1B C29B C30B C31B -178.2(3) . . . . ?
C28B C29B C30B C31B 1.6(5) . . . . ?
Cs1 F3B C31B C32B 42.5(4) . . . . ?
Cs1 F3B C31B C30B -136.0(3) . . . . ?
F2B C30B C31B F3B -0.5(5) . . . . ?
C29B C30B C31B F3B 178.5(3) . . . . ?
F2B C30B C31B C32B -179.0(3) . . . . ?
C29B C30B C31B C32B 0.0(5) . . . . ?
F3B C31B C32B F4B -0.5(5) . . . . ?
C30B C31B C32B F4B 178.0(3) . . . . ?
F3B C31B C32B C33B -179.3(3) . . . . ?
C30B C31B C32B C33B -0.8(5) . . . . ?
F4B C32B C33B F5B -1.6(4) . . . . ?
C31B C32B C33B F5B 177.2(3) . . . . ?
F4B C32B C33B C28B -178.7(3) . . . . ?
C31B C32B C33B C28B 0.1(5) . . . . ?
C29B C28B C33B F5B -175.6(3) . . . . ?
B1B C28B C33B F5B 2.9(4) . . . . ?
C29B C28B C33B C32B 1.4(4) . . . . ?
B1B C28B C33B C32B 180.0(3) . . . . ?
C39B C34B C35B F6B -179.0(2) . . . . ?
B1B C34B C35B F6B -3.4(4) . . . . ?
C39B C34B C35B C36B 2.0(4) . . . . ?
B1B C34B C35B C36B 177.6(3) . . . . ?
F6B C35B C36B F7B -0.7(4) . . . . ?
C34B C35B C36B F7B 178.4(3) . . . . ?
F6B C35B C36B C37B 179.0(3) . . . . ?
C34B C35B C36B C37B -1.9(5) . . . . ?
F7B C36B C37B F8B 1.6(4) . . . . ?
C35B C36B C37B F8B -178.1(3) . . . . ?
F7B C36B C37B C38B -179.9(3) . . . . ?
C35B C36B C37B C38B 0.4(4) . . . . ?
F8B C37B C38B F9B -0.2(4) . . . . ?
C36B C37B C38B F9B -178.7(3) . . . . ?
F8B C37B C38B C39B 179.3(3) . . . . ?
C36B C37B C38B C39B 0.8(4) . . . . ?
F9B C38B C39B F10B -0.4(4) . . . . ?
C37B C38B C39B F10B -179.9(3) . . . . ?
F9B C38B C39B C34B 178.8(3) . . . . ?
C37B C38B C39B C34B -0.7(4) . . . . ?
C35B C34B C39B F10B 178.5(2) . . . . ?
B1B C34B C39B F10B 3.3(4) . . . . ?
C35B C34B C39B C38B -0.6(4) . . . . ?
B1B C34B C39B C38B -175.9(3) . . . . ?
C45B C40B C41B F11B -174.0(3) . . . . ?
B1B C40B C41B F11B -1.2(5) . . . . ?
C45B C40B C41B C42B 3.9(5) . . . . ?
B1B C40B C41B C42B 176.7(3) . . . . ?
F11B C41B C42B F12B -0.5(5) . . . . ?
C40B C41B C42B F12B -178.6(3) . . . . ?
F11B C41B C42B C43B 178.2(3) . . . . ?
C40B C41B C42B C43B 0.2(5) . . . . ?
F12B C42B C43B F13B -2.7(5) . . . . ?
C41B C42B C43B F13B 178.6(3) . . . . ?
F12B C42B C43B C44B 175.3(3) . . . . ?
C41B C42B C43B C44B -3.4(5) . . . . ?
Cs1A F14B C44B C43B 89.0(4) . . . . ?
Cs1C F14B C44B C43B 80.2(5) . . . . ?
Cs1A F14B C44B C45B -90.3(4) . . . . ?
Cs1C F14B C44B C45B -99.1(4) . . . . ?
F13B C43B C44B F14B 1.0(5) . . . . ?
C42B C43B C44B F14B -177.1(3) . . . . ?
F13B C43B C44B C45B -179.7(3) . . . . ?
C42B C43B C44B C45B 2.2(5) . . . . ?
F14B C44B C45B F15B 4.8(5) . . . . ?
C43B C44B C45B F15B -174.5(3) . . . . ?
F14B C44B C45B C40B -178.4(3) . . . . ?
C43B C44B C45B C40B 2.3(5) . . . . ?
C41B C40B C45B F15B 171.6(3) . . . . ?
B1B C40B C45B F15B -1.9(4) . . . . ?
C41B C40B C45B C44B -5.2(5) . . . . ?
B1B C40B C45B C44B -178.6(3) . . . . ?
C3B C2B B1B C28B 90.4(3) . . . . ?
N1B C2B B1B C28B -87.1(4) . . . . ?
C3B C2B B1B C34B -28.1(3) . . . . ?
N1B C2B B1B C34B 154.3(3) . . . . ?
C3B C2B B1B C40B -149.5(3) . . . . ?
N1B C2B B1B C40B 33.0(4) . . . . ?
C29B C28B B1B C2B -8.8(4) . . . . ?
C33B C28B B1B C2B 172.9(2) . . . . ?
C29B C28B B1B C34B 105.8(3) . . . . ?
C33B C28B B1B C34B -72.6(3) . . . . ?
C29B C28B B1B C40B -134.5(3) . . . . ?
C33B C28B B1B C40B 47.2(3) . . . . ?
C39B C34B B1B C2B 114.7(3) . . . . ?
C35B C34B B1B C2B -60.2(3) . . . . ?
C39B C34B B1B C28B -5.9(4) . . . . ?
C35B C34B B1B C28B 179.2(2) . . . . ?
C39B C34B B1B C40B -121.5(3) . . . . ?
C35B C34B B1B C40B 63.5(3) . . . . ?
C45B C40B B1B C2B -70.9(3) . . . . ?
C41B C40B B1B C2B 116.8(3) . . . . ?
C45B C40B B1B C28B 53.6(3) . . . . ?
C41B C40B B1B C28B -118.8(3) . . . . ?
C45B C40B B1B C34B 172.3(3) . . . . ?
C41B C40B B1B C34B 0.0(4) . . . . ?
C32C C31C C30C F2C 177(3) . . . . ?
F3C C31C C30C F2C -2(4) . . . . ?
C32C C31C C30C C29C 0(4) . . . . ?
F3C C31C C30C C29C -180(2) . . . . ?
C2 B1 C28C C33C 176(2) . . . . ?
C40 B1 C28C C33C 51(3) . . . . ?
C34 B1 C28C C33C -66(3) . . . . ?
C2 B1 C28C C29C 0(3) . . . . ?
C40 B1 C28C C29C -126(2) . . . . ?
C34 B1 C28C C29C 118(2) . . . . ?
C29C C28C C33C F5C 179(3) . . . . ?
B1 C28C C33C F5C 3(4) . . . . ?
C29C C28C C33C C32C -2(5) . . . . ?
B1 C28C C33C C32C -178(2) . . . . ?
C30C C31C C32C F4C 177(3) . . . . ?
F3C C31C C32C F4C -3(4) . . . . ?
C30C C31C C32C C33C 0(5) . . . . ?
F3C C31C C32C C33C 180(2) . . . . ?
C28C C33C C32C C31C 1(4) . . . . ?
F5C C33C C32C C31C -180(3) . . . . ?
C28C C33C C32C F4C -176(3) . . . . ?
F5C C33C C32C F4C 3(4) . . . . ?
C33C C28C C29C F1C 179(3) . . . . ?
B1 C28C C29C F1C -5(5) . . . . ?
C33C C28C C29C C30C 2(5) . . . . ?
B1 C28C C29C C30C 178(2) . . . . ?
F2C C30C C29C F1C 4(4) . . . . ?
C31C C30C C29C F1C -178(3) . . . . ?
F2C C30C C29C C28C -179(3) . . . . ?
C31C C30C C29C C28C -1(4) . . . . ?
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
8.6314 -32.6104 -35.1762 -0.9426 0.3338 -0.0089
-1.0906 49.1005 -15.0986 0.5034 -0.1792 -0.8453
11.8001 -27.5687 -23.9873 -0.9996 0.0262 -0.0089
-12.2777 5.9483 40.1912 0.8703 -0.0223 0.4921
-8.1813 39.0018 -16.9810 0.7491 0.2212 -0.6245
-14.1938 -12.9642 19.3729 0.6737 0.4636 0.5755
14.9751 -2.9920 -3.4142 -0.8085 -0.5559 -0.1931
12.1223 16.8615 23.9926 -0.3295 -0.9308 -0.1583
4.0440 37.0885 -40.2435 0.0012 0.0090 -1.0000
-2.0528 11.6774 59.5743 0.4990 -0.7270 0.4717
-3.1605 -49.7948 2.8497 -0.3504 0.5086 0.7865
-2.4825 -49.2044 -10.9967 -0.4418 0.6419 0.6267
0.3046 36.8823 41.7964 0.5634 -0.8196 -0.1043
-9.8737 -15.9723 46.3715 0.5455 -0.0152 0.8380
-14.4113 10.7234 -4.7270 0.8241 0.5663 -0.0091
9.2497 -30.3014 27.0467 -0.6659 -0.4584 0.5886
14.4113 -10.7234 4.7270 -0.8241 -0.5663 0.0091
-13.8675 -19.5654 4.8868 0.5215 0.6787 0.5171
-12.1765 -28.1229 17.7166 0.4040 0.5251 0.7490
13.6653 0.0371 18.7925 -0.6088 -0.7933 0.0091
-8.3079 -42.2719 8.5257 0.0164 0.5919 0.8059
8.0615 17.9214 42.8001 -0.0261 -0.9969 0.0741
-0.0002 1.0003 -2.0001 0.0014 0.0158 -0.0349
9.3744 15.9733 39.0615 -0.1304 -0.9904 0.0460
3.6744 -14.4618 54.6132 -0.0899 -0.6890 0.7191
10.4151 29.3864 21.3219 -0.1231 -0.9314 -0.3427
0.9995 -1.9996 -2.0002 -0.0810 -0.0009 -0.0052
-3.5568 46.5540 -18.3935 0.5869 -0.0162 -0.8095
-5.0832 -17.7344 55.5646 0.3253 -0.3099 0.8934
-5.0082 3.9771 59.5107 0.5680 -0.5399 0.6212
-3.5736 30.1647 48.5346 0.7206 -0.6840 0.1133
-0.6342 48.6447 18.2322 0.6274 -0.5948 -0.5026
