#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:57:44 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716378.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_7716378
loop_
_publ_author_name
'Robson, Max E.'
'Johnson, Andrew L.'
_publ_section_title
;
 Zinc and cadmium thioamidate complexes: rational design of single-source
 precursors for the AACVD of ZnS.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11380
_journal_page_last               11392
_journal_paper_doi               10.1039/d4dt01278j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H96 Cd3 N6 S6, C4 H8 O'
_chemical_formula_sum            'C52 H104 Cd3 N6 O S6'
_chemical_formula_weight         1358.97
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-25 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.1994(19)
_cell_angle_beta                 99.1325(16)
_cell_angle_gamma                101.580(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6481(2)
_cell_length_b                   15.5456(4)
_cell_length_c                   19.0812(4)
_cell_measurement_reflns_used    18520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1550
_cell_measurement_theta_min      3.4260
_cell_volume                     3336.94(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.421
_diffrn_reflns_theta_min         2.944
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         17582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²+0.1099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13361
_reflns_number_total             17582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01278j2.cif
_cod_data_source_block           e23alj36
_cod_depositor_comments
'Adding full bibliography for 7716374--7716379.cif.'
_cod_database_code               7716378
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.922
_oxdiff_exptl_absorpt_empirical_full_min 0.911
_oxdiff_exptl_absorpt_empirical_full_max 1.120
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.53661(2) 0.56737(2) 0.26051(2) 0.02024(5) Uani 1 1 d . . . . .
Cd2 Cd 0.68846(2) 0.40405(2) 0.22604(2) 0.01776(5) Uani 1 1 d . . . . .
Cd3 Cd 0.82012(2) 0.22172(2) 0.19115(2) 0.01846(5) Uani 1 1 d . . . . .
S1 S 0.48957(7) 0.71262(5) 0.21412(4) 0.02735(16) Uani 1 1 d . . . . .
S2 S 0.56908(6) 0.41078(5) 0.32661(3) 0.02078(14) Uani 1 1 d . . . . .
S3 S 0.68341(6) 0.54427(5) 0.16157(3) 0.02086(14) Uani 1 1 d . . . . .
S4 S 0.89857(5) 0.38607(4) 0.26781(3) 0.01889(14) Uani 1 1 d . . . . .
S5 S 0.60294(6) 0.26460(4) 0.14687(3) 0.01921(14) Uani 1 1 d . . . . .
S6 S 1.02070(6) 0.16987(5) 0.22132(4) 0.02509(15) Uani 1 1 d . . . . .
N1 N 0.42997(19) 0.64485(16) 0.32993(11) 0.0227(5) Uani 1 1 d . . . . .
N2 N 0.39635(18) 0.43522(15) 0.22924(11) 0.0205(5) Uani 1 1 d . . . . .
N3 N 0.74917(18) 0.63154(15) 0.28501(11) 0.0194(5) Uani 1 1 d . . . . .
N4 N 0.80991(18) 0.23490(15) 0.31612(11) 0.0189(5) Uani 1 1 d . . . . .
N5 N 0.77662(18) 0.27321(14) 0.07486(11) 0.0190(5) Uani 1 1 d . . . . .
N6 N 0.82179(19) 0.07638(15) 0.15373(11) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.4287(2) 0.71331(19) 0.29203(14) 0.0224(6) Uani 1 1 d . . . . .
C2 C 0.4253(2) 0.37865(19) 0.27260(14) 0.0204(6) Uani 1 1 d . . . . .
C3 C 0.7838(2) 0.62007(17) 0.22559(14) 0.0204(6) Uani 1 1 d . . . . .
C4 C 0.8689(2) 0.31208(18) 0.33615(13) 0.0175(5) Uani 1 1 d . . . . .
C5 C 0.6709(2) 0.28724(17) 0.07016(13) 0.0188(5) Uani 1 1 d . . . . .
C6 C 0.9319(2) 0.07476(19) 0.17533(14) 0.0240(6) Uani 1 1 d . . . . .
C7 C 0.3827(3) 0.7950(2) 0.30801(16) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.350389 0.787102 0.353502 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2824(3) 0.8077(3) 0.2503(2) 0.0597(12) Uani 1 1 d . . . . .
H8A H 0.253684 0.860124 0.262884 0.090 Uiso 1 1 calc R U . . .
H8B H 0.217209 0.756057 0.245911 0.090 Uiso 1 1 calc R U . . .
H8C H 0.311642 0.815120 0.204957 0.090 Uiso 1 1 calc R U . . .
C9 C 0.4840(3) 0.8760(2) 0.3188(2) 0.0529(10) Uani 1 1 d . . . . .
H9A H 0.454987 0.926714 0.334995 0.079 Uiso 1 1 calc R U . . .
H9B H 0.512887 0.888127 0.273803 0.079 Uiso 1 1 calc R U . . .
H9C H 0.548948 0.865109 0.354633 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3757(3) 0.6302(2) 0.39655(15) 0.0293(7) Uani 1 1 d . . . . .
C11 C 0.4411(3) 0.6966(3) 0.45770(16) 0.0460(10) Uani 1 1 d . . . . .
H11A H 0.412265 0.678749 0.501818 0.069 Uiso 1 1 calc R U . . .
H11B H 0.426140 0.755066 0.446889 0.069 Uiso 1 1 calc R U . . .
H11C H 0.526640 0.698205 0.463407 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3912(3) 0.5387(3) 0.41650(17) 0.0470(10) Uani 1 1 d . . . . .
H12A H 0.362287 0.525295 0.461349 0.071 Uiso 1 1 calc R U . . .
H12B H 0.475580 0.536243 0.422076 0.071 Uiso 1 1 calc R U . . .
H12C H 0.345832 0.495548 0.378948 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2419(2) 0.6291(2) 0.38189(16) 0.0368(8) Uani 1 1 d . . . . .
H13A H 0.205750 0.605650 0.422346 0.055 Uiso 1 1 calc R U . . .
H13B H 0.204996 0.591943 0.338904 0.055 Uiso 1 1 calc R U . . .
H13C H 0.229720 0.689156 0.375051 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3518(2) 0.29013(19) 0.28693(14) 0.0240(6) Uani 1 1 d . . . . .
H14 H 0.271754 0.283181 0.256721 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4045(3) 0.2130(2) 0.26784(18) 0.0375(8) Uani 1 1 d . . . . .
H15A H 0.351770 0.157985 0.276150 0.056 Uiso 1 1 calc R U . . .
H15B H 0.482568 0.217347 0.297411 0.056 Uiso 1 1 calc R U . . .
H15C H 0.413323 0.213866 0.217613 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3337(3) 0.2881(2) 0.36455(16) 0.0390(8) Uani 1 1 d . . . . .
H16A H 0.275253 0.235215 0.370898 0.059 Uiso 1 1 calc R U . . .
H16B H 0.304955 0.340432 0.377299 0.059 Uiso 1 1 calc R U . . .
H16C H 0.409440 0.287377 0.395215 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2854(2) 0.4199(2) 0.17464(15) 0.0270(6) Uani 1 1 d . . . . .
C18 C 0.1783(2) 0.4239(2) 0.21076(16) 0.0354(8) Uani 1 1 d . . . . .
H18A H 0.107707 0.421009 0.174484 0.053 Uiso 1 1 calc R U . . .
H18B H 0.193681 0.479106 0.239693 0.053 Uiso 1 1 calc R U . . .
H18C H 0.164834 0.374149 0.241255 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3038(3) 0.4957(2) 0.12604(17) 0.0448(9) Uani 1 1 d . . . . .
H19A H 0.237689 0.486822 0.086089 0.067 Uiso 1 1 calc R U . . .
H19B H 0.378580 0.498314 0.107956 0.067 Uiso 1 1 calc R U . . .
H19C H 0.307146 0.550981 0.152693 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2689(2) 0.3336(2) 0.12903(15) 0.0335(7) Uani 1 1 d . . . . .
H20A H 0.223013 0.338916 0.082185 0.050 Uiso 1 1 calc R U . . .
H20B H 0.226249 0.284709 0.152604 0.050 Uiso 1 1 calc R U . . .
H20C H 0.346872 0.322470 0.123375 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8957(2) 0.66646(19) 0.19976(15) 0.0266(6) Uani 1 1 d . . . . .
H21 H 0.941112 0.711541 0.237573 0.032 Uiso 1 1 calc R U . . .
C22 C 0.9753(3) 0.6025(2) 0.18732(18) 0.0371(8) Uani 1 1 d . . . . .
H22A H 1.048733 0.634924 0.173421 0.056 Uiso 1 1 calc R U . . .
H22B H 0.933562 0.558584 0.149392 0.056 Uiso 1 1 calc R U . . .
H22C H 0.994709 0.572904 0.231176 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8638(3) 0.7145(2) 0.13210(18) 0.0407(8) Uani 1 1 d . . . . .
H23A H 0.936264 0.750307 0.119615 0.061 Uiso 1 1 calc R U . . .
H23B H 0.809125 0.752491 0.140541 0.061 Uiso 1 1 calc R U . . .
H23C H 0.825599 0.671218 0.092986 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8160(2) 0.6933(2) 0.34563(15) 0.0254(6) Uani 1 1 d . . . . .
C25 C 0.9419(2) 0.6782(2) 0.37128(16) 0.0332(7) Uani 1 1 d . . . . .
H25A H 0.975043 0.711335 0.416682 0.050 Uiso 1 1 calc R U . . .
H25B H 0.992517 0.698174 0.335921 0.050 Uiso 1 1 calc R U . . .
H25C H 0.938515 0.615369 0.377581 0.050 Uiso 1 1 calc R U . . .
C26 C 0.7440(3) 0.6715(2) 0.40600(15) 0.0393(8) Uani 1 1 d . . . . .
H26A H 0.782779 0.709123 0.448457 0.059 Uiso 1 1 calc R U . . .
H26B H 0.739587 0.609675 0.416753 0.059 Uiso 1 1 calc R U . . .
H26C H 0.663514 0.681763 0.391348 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8176(3) 0.7885(2) 0.32610(17) 0.0390(8) Uani 1 1 d . . . . .
H27A H 0.850137 0.828034 0.368386 0.059 Uiso 1 1 calc R U . . .
H27B H 0.736446 0.795146 0.308024 0.059 Uiso 1 1 calc R U . . .
H27C H 0.867284 0.803361 0.289392 0.059 Uiso 1 1 calc R U . . .
C28 C 0.9236(2) 0.34925(19) 0.41093(14) 0.0241(6) Uani 1 1 d . . . . .
H28 H 0.906965 0.301392 0.444398 0.029 Uiso 1 1 calc R U . . .
C29 C 1.0590(2) 0.3778(2) 0.41652(16) 0.0390(8) Uani 1 1 d . . . . .
H29A H 1.094464 0.396877 0.465846 0.059 Uiso 1 1 calc R U . . .
H29B H 1.077465 0.426529 0.385689 0.059 Uiso 1 1 calc R U . . .
H29C H 1.091311 0.328131 0.401607 0.059 Uiso 1 1 calc R U . . .
C30 C 0.8687(3) 0.4249(2) 0.43240(15) 0.0336(7) Uani 1 1 d . . . . .
H30A H 0.904733 0.446777 0.481085 0.050 Uiso 1 1 calc R U . . .
H30B H 0.782901 0.404102 0.429962 0.050 Uiso 1 1 calc R U . . .
H30C H 0.883201 0.472457 0.399964 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7773(3) 0.16270(19) 0.36450(15) 0.0262(6) Uani 1 1 d . . . . .
C32 C 0.6985(3) 0.0876(2) 0.31561(17) 0.0442(9) Uani 1 1 d . . . . .
H32A H 0.671709 0.037941 0.343971 0.066 Uiso 1 1 calc R U . . .
H32B H 0.743924 0.068997 0.281106 0.066 Uiso 1 1 calc R U . . .
H32C H 0.629420 0.107569 0.290363 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8883(3) 0.1318(2) 0.39978(17) 0.0390(8) Uani 1 1 d . . . . .
H33A H 0.864661 0.079424 0.426072 0.059 Uiso 1 1 calc R U . . .
H33B H 0.938543 0.178665 0.432648 0.059 Uiso 1 1 calc R U . . .
H33C H 0.932815 0.117385 0.363210 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7044(3) 0.1882(2) 0.41927(15) 0.0320(7) Uani 1 1 d . . . . .
H34A H 0.669746 0.135516 0.442020 0.048 Uiso 1 1 calc R U . . .
H34B H 0.640610 0.215079 0.395218 0.048 Uiso 1 1 calc R U . . .
H34C H 0.756313 0.230349 0.455423 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5922(2) 0.31443(19) 0.00618(14) 0.0224(6) Uani 1 1 d . . . . .
H35 H 0.640887 0.326599 -0.032565 0.027 Uiso 1 1 calc R U . . .
C36 C 0.4888(3) 0.2375(2) -0.02050(16) 0.0360(8) Uani 1 1 d . . . . .
H36A H 0.442711 0.252522 -0.064430 0.054 Uiso 1 1 calc R U . . .
H36B H 0.437441 0.225690 0.015689 0.054 Uiso 1 1 calc R U . . .
H36C H 0.519926 0.185123 -0.029846 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5469(3) 0.3972(2) 0.02108(15) 0.0302(7) Uani 1 1 d . . . . .
H37A H 0.496003 0.410333 -0.021660 0.045 Uiso 1 1 calc R U . . .
H37B H 0.614535 0.446621 0.034372 0.045 Uiso 1 1 calc R U . . .
H37C H 0.501077 0.387920 0.060109 0.045 Uiso 1 1 calc R U . . .
C38 C 0.8511(2) 0.2863(2) 0.01729(14) 0.0249(6) Uani 1 1 d . . . . .
C39 C 0.8882(3) 0.3846(2) 0.00746(18) 0.0429(9) Uani 1 1 d . . . . .
H39A H 0.943496 0.394003 -0.026667 0.064 Uiso 1 1 calc R U . . .
H39B H 0.927097 0.414864 0.053206 0.064 Uiso 1 1 calc R U . . .
H39C H 0.817672 0.408078 -0.010471 0.064 Uiso 1 1 calc R U . . .
C40 C 0.7917(3) 0.2340(2) -0.05255(15) 0.0392(8) Uani 1 1 d . . . . .
H40A H 0.851446 0.231860 -0.082996 0.059 Uiso 1 1 calc R U . . .
H40B H 0.730103 0.262650 -0.076961 0.059 Uiso 1 1 calc R U . . .
H40C H 0.755466 0.174036 -0.042332 0.059 Uiso 1 1 calc R U . . .
C41 C 0.9621(2) 0.2508(2) 0.04535(16) 0.0369(8) Uani 1 1 d . . . . .
H41A H 1.016363 0.259213 0.010583 0.055 Uiso 1 1 calc R U . . .
H41B H 0.939110 0.188025 0.053072 0.055 Uiso 1 1 calc R U . . .
H41C H 1.001918 0.282562 0.090379 0.055 Uiso 1 1 calc R U . . .
C42 C 0.9937(3) -0.0006(2) 0.16562(17) 0.0379(8) Uani 1 1 d . . . . .
H42 H 0.932870 -0.051333 0.141005 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0892(4) 0.0255(3) 0.1177(2) 0.0708(14) Uani 1 1 d . . . . .
H43A H 1.123702 -0.025291 0.108575 0.106 Uiso 1 1 calc R U . . .
H43B H 1.151782 0.073590 0.141693 0.106 Uiso 1 1 calc R U . . .
H43C H 1.052495 0.044810 0.072560 0.106 Uiso 1 1 calc R U . . .
C44 C 1.0477(4) -0.0301(3) 0.2367(2) 0.0606(11) Uani 1 1 d . . . . .
H44A H 1.076582 -0.083986 0.228918 0.091 Uiso 1 1 calc R U . . .
H44B H 0.987157 -0.041546 0.267494 0.091 Uiso 1 1 calc R U . . .
H44C H 1.114075 0.016176 0.259350 0.091 Uiso 1 1 calc R U . . .
C45 C 0.7301(3) 0.00187(19) 0.11561(15) 0.0289(7) Uani 1 1 d . . . . .
C46 C 0.6155(3) 0.0370(2) 0.10117(18) 0.0413(8) Uani 1 1 d . . . . .
H46A H 0.550889 -0.009240 0.076580 0.062 Uiso 1 1 calc R U . . .
H46B H 0.627015 0.087603 0.071361 0.062 Uiso 1 1 calc R U . . .
H46C H 0.595159 0.055241 0.146335 0.062 Uiso 1 1 calc R U . . .
C47 C 0.7594(3) -0.0242(2) 0.04320(16) 0.0446(9) Uani 1 1 d . . . . .
H47A H 0.689967 -0.063903 0.015784 0.067 Uiso 1 1 calc R U . . .
H47B H 0.826601 -0.053900 0.050721 0.067 Uiso 1 1 calc R U . . .
H47C H 0.780107 0.028746 0.017012 0.067 Uiso 1 1 calc R U . . .
C48 C 0.7085(3) -0.0766(2) 0.16259(16) 0.0379(8) Uani 1 1 d . . . . .
H48A H 0.643790 -0.122450 0.137569 0.057 Uiso 1 1 calc R U . . .
H48B H 0.686750 -0.057403 0.207057 0.057 Uiso 1 1 calc R U . . .
H48C H 0.781047 -0.099973 0.173195 0.057 Uiso 1 1 calc R U . . .
O1 O 0.6639(4) 0.0303(3) 0.5541(2) 0.1197(14) Uani 1 1 d . . . . .
C51 C 0.7826(6) 0.0432(5) 0.5839(3) 0.129(3) Uani 1 1 d . . . . .
H51A H 0.790900 0.048249 0.636379 0.155 Uiso 1 1 calc R U . . .
H51B H 0.826572 0.098649 0.568038 0.155 Uiso 1 1 calc R U . . .
C52 C 0.8342(5) -0.0327(4) 0.5621(3) 0.0924(18) Uani 1 1 d . . . . .
H52A H 0.855429 -0.067522 0.603177 0.111 Uiso 1 1 calc R U . . .
H52B H 0.905527 -0.011958 0.540019 0.111 Uiso 1 1 calc R U . . .
C53 C 0.7319(5) -0.0863(4) 0.5079(3) 0.0901(16) Uani 1 1 d . . . . .
H53A H 0.739427 -0.069967 0.458706 0.108 Uiso 1 1 calc R U . . .
H53B H 0.728176 -0.150278 0.511202 0.108 Uiso 1 1 calc R U . . .
C54 C 0.6276(6) -0.0605(4) 0.5305(4) 0.111(2) Uani 1 1 d . . . . .
H54A H 0.560665 -0.068775 0.490216 0.133 Uiso 1 1 calc R U . . .
H54B H 0.601930 -0.096552 0.569506 0.133 Uiso 1 1 calc R U . . .
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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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_
_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
N2 Cd1 N1 100.72(7) . . ?
N2 Cd1 N3 143.78(7) . . ?
N1 Cd1 N3 110.62(7) . . ?
N2 Cd1 S1 119.65(6) . . ?
N1 Cd1 S1 62.88(6) . . ?
N3 Cd1 S1 91.33(6) . . ?
N2 Cd1 S3 96.57(5) . . ?
N1 Cd1 S3 157.37(6) . . ?
N3 Cd1 S3 59.39(5) . . ?
S1 Cd1 S3 95.84(2) . . ?
N2 Cd1 S2 59.54(6) . . ?
N1 Cd1 S2 109.04(6) . . ?
N3 Cd1 S2 92.44(5) . . ?
S1 Cd1 S2 171.89(2) . . ?
S3 Cd1 S2 92.26(2) . . ?
S4 Cd2 S3 111.74(2) . . ?
S4 Cd2 S5 101.55(2) . . ?
S3 Cd2 S5 113.71(2) . . ?
S4 Cd2 S2 113.72(2) . . ?
S3 Cd2 S2 105.97(2) . . ?
S5 Cd2 S2 110.36(2) . . ?
N6 Cd3 N5 96.22(7) . . ?
N6 Cd3 N4 111.94(8) . . ?
N5 Cd3 N4 148.41(7) . . ?
N6 Cd3 S6 62.95(6) . . ?
N5 Cd3 S6 116.15(5) . . ?
N4 Cd3 S6 90.19(5) . . ?
N6 Cd3 S5 111.83(6) . . ?
N5 Cd3 S5 60.36(5) . . ?
N4 Cd3 S5 94.71(5) . . ?
S6 Cd3 S5 174.00(2) . . ?
N6 Cd3 S4 158.12(6) . . ?
N5 Cd3 S4 98.67(5) . . ?
N4 Cd3 S4 59.36(5) . . ?
S6 Cd3 S4 95.96(2) . . ?
S5 Cd3 S4 89.52(2) . . ?
C1 S1 Cd1 82.04(10) . . ?
C2 S2 Cd2 96.27(8) . . ?
C2 S2 Cd1 77.01(9) . . ?
Cd2 S2 Cd1 80.359(19) . . ?
C3 S3 Cd2 99.10(9) . . ?
C3 S3 Cd1 78.76(8) . . ?
Cd2 S3 Cd1 81.255(19) . . ?
C4 S4 Cd2 97.96(8) . . ?
C4 S4 Cd3 77.38(9) . . ?
Cd2 S4 Cd3 83.829(19) . . ?
C5 S5 Cd2 102.44(9) . . ?
C5 S5 Cd3 79.26(9) . . ?
Cd2 S5 Cd3 84.87(2) . . ?
C6 S6 Cd3 80.15(10) . . ?
C1 N1 C10 124.8(2) . . ?
C1 N1 Cd1 98.44(16) . . ?
C10 N1 Cd1 136.75(18) . . ?
C2 N2 C17 124.7(2) . . ?
C2 N2 Cd1 107.09(17) . . ?
C17 N2 Cd1 127.94(17) . . ?
C3 N3 C24 125.9(2) . . ?
C3 N3 Cd1 103.67(17) . . ?
C24 N3 Cd1 127.99(15) . . ?
C4 N4 C31 125.2(2) . . ?
C4 N4 Cd3 104.34(16) . . ?
C31 N4 Cd3 127.91(17) . . ?
C5 N5 C38 125.3(2) . . ?
C5 N5 Cd3 104.92(16) . . ?
C38 N5 Cd3 129.79(16) . . ?
C6 N6 C45 125.6(2) . . ?
C6 N6 Cd3 100.09(17) . . ?
C45 N6 Cd3 134.35(17) . . ?
N1 C1 C7 127.8(2) . . ?
N1 C1 S1 116.5(2) . . ?
C7 C1 S1 115.7(2) . . ?
N2 C2 C14 128.7(2) . . ?
N2 C2 S2 115.2(2) . . ?
C14 C2 S2 116.0(2) . . ?
N3 C3 C21 129.0(3) . . ?
N3 C3 S3 116.24(19) . . ?
C21 C3 S3 114.6(2) . . ?
N4 C4 C28 128.7(2) . . ?
N4 C4 S4 116.68(19) . . ?
C28 C4 S4 114.59(19) . . ?
N5 C5 C35 128.9(2) . . ?
N5 C5 S5 115.46(19) . . ?
C35 C5 S5 115.47(18) . . ?
N6 C6 C42 127.3(3) . . ?
N6 C6 S6 116.8(2) . . ?
C42 C6 S6 116.0(2) . . ?
C1 C7 C8 111.7(2) . . ?
C1 C7 C9 110.5(2) . . ?
C8 C7 C9 111.1(3) . . ?
C1 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C12 104.2(2) . . ?
N1 C10 C13 111.4(2) . . ?
C12 C10 C13 107.9(3) . . ?
N1 C10 C11 112.1(2) . . ?
C12 C10 C11 109.0(3) . . ?
C13 C10 C11 111.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C2 113.2(2) . . ?
C15 C14 C16 110.1(2) . . ?
C2 C14 C16 110.6(2) . . ?
C15 C14 H14 107.6 . . ?
C2 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C19 105.0(2) . . ?
N2 C17 C18 109.8(2) . . ?
C19 C17 C18 109.2(3) . . ?
N2 C17 C20 112.2(2) . . ?
C19 C17 C20 107.8(2) . . ?
C18 C17 C20 112.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C21 C22 111.5(2) . . ?
C3 C21 C23 110.4(2) . . ?
C22 C21 C23 111.0(2) . . ?
C3 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C27 110.1(2) . . ?
N3 C24 C26 104.2(2) . . ?
C27 C24 C26 109.6(3) . . ?
N3 C24 C25 113.1(2) . . ?
C27 C24 C25 111.7(2) . . ?
C26 C24 C25 107.8(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 C30 111.4(2) . . ?
C4 C28 C29 109.8(2) . . ?
C30 C28 C29 111.4(3) . . ?
C4 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 104.7(2) . . ?
N4 C31 C33 110.4(2) . . ?
C32 C31 C33 108.5(3) . . ?
N4 C31 C34 112.6(2) . . ?
C32 C31 C34 108.0(2) . . ?
C33 C31 C34 112.2(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C5 113.6(2) . . ?
C37 C35 C36 110.9(2) . . ?
C5 C35 C36 109.2(2) . . ?
C37 C35 H35 107.6 . . ?
C5 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C39 109.0(2) . . ?
N5 C38 C41 105.2(2) . . ?
C39 C38 C41 108.7(3) . . ?
N5 C38 C40 113.6(2) . . ?
C39 C38 C40 112.6(3) . . ?
C41 C38 C40 107.3(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C6 C42 C44 111.6(3) . . ?
C6 C42 C43 110.3(3) . . ?
C44 C42 C43 111.0(3) . . ?
C6 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C46 105.2(2) . . ?
N6 C45 C48 111.4(2) . . ?
C46 C45 C48 107.7(3) . . ?
N6 C45 C47 112.2(2) . . ?
C46 C45 C47 107.4(3) . . ?
C48 C45 C47 112.4(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 O1 C54 106.4(5) . . ?
O1 C51 C52 110.1(5) . . ?
O1 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
O1 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 102.6(4) . . ?
C51 C52 H52A 111.2 . . ?
C53 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C53 C52 H52B 111.2 . . ?
H52A C52 H52B 109.2 . . ?
C54 C53 C52 101.7(5) . . ?
C54 C53 H53A 111.4 . . ?
C52 C53 H53A 111.4 . . ?
C54 C53 H53B 111.4 . . ?
C52 C53 H53B 111.4 . . ?
H53A C53 H53B 109.3 . . ?
O1 C54 C53 106.5(5) . . ?
O1 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
O1 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.353(2) . ?
Cd1 N1 2.409(2) . ?
Cd1 N3 2.442(2) . ?
Cd1 S1 2.5707(8) . ?
Cd1 S3 2.8035(7) . ?
Cd1 S2 2.8296(7) . ?
Cd2 S4 2.5234(7) . ?
Cd2 S3 2.5316(7) . ?
Cd2 S5 2.5480(7) . ?
Cd2 S2 2.5543(7) . ?
Cd3 N6 2.360(2) . ?
Cd3 N5 2.388(2) . ?
Cd3 N4 2.413(2) . ?
Cd3 S6 2.6055(7) . ?
Cd3 S5 2.7532(7) . ?
Cd3 S4 2.8257(7) . ?
S1 C1 1.746(3) . ?
S2 C2 1.792(3) . ?
S3 C3 1.784(3) . ?
S4 C4 1.786(3) . ?
S5 C5 1.781(3) . ?
S6 C6 1.752(3) . ?
N1 C1 1.300(4) . ?
N1 C10 1.509(3) . ?
N2 C2 1.278(3) . ?
N2 C17 1.500(3) . ?
N3 C3 1.283(3) . ?
N3 C24 1.495(3) . ?
N4 C4 1.274(3) . ?
N4 C31 1.497(3) . ?
N5 C5 1.283(3) . ?
N5 C38 1.497(3) . ?
N6 C6 1.289(3) . ?
N6 C45 1.494(3) . ?
C1 C7 1.517(4) . ?
C2 C14 1.523(4) . ?
C3 C21 1.518(4) . ?
C4 C28 1.518(3) . ?
C5 C35 1.527(3) . ?
C6 C42 1.515(4) . ?
C7 C8 1.520(4) . ?
C7 C9 1.528(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.518(4) . ?
C10 C13 1.535(4) . ?
C10 C11 1.536(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.515(4) . ?
C14 C16 1.529(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.517(4) . ?
C17 C18 1.529(4) . ?
C17 C20 1.545(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.528(4) . ?
C21 C23 1.537(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.531(4) . ?
C24 C26 1.535(4) . ?
C24 C25 1.537(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.525(4) . ?
C28 C29 1.536(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.526(4) . ?
C31 C33 1.531(4) . ?
C31 C34 1.540(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.523(4) . ?
C35 C36 1.530(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.526(4) . ?
C38 C41 1.530(4) . ?
C38 C40 1.534(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.522(5) . ?
C42 C43 1.547(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.529(4) . ?
C45 C48 1.532(4) . ?
C45 C47 1.539(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O1 C51 1.382(6) . ?
O1 C54 1.431(7) . ?
C51 C52 1.507(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.535(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.476(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
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
C10 N1 C1 C7 5.0(4) . . . . ?
Cd1 N1 C1 C7 -174.9(2) . . . . ?
C10 N1 C1 S1 -176.3(2) . . . . ?
Cd1 N1 C1 S1 3.8(2) . . . . ?
Cd1 S1 C1 N1 -3.6(2) . . . . ?
Cd1 S1 C1 C7 175.3(2) . . . . ?
C17 N2 C2 C14 -8.8(4) . . . . ?
Cd1 N2 C2 C14 165.2(2) . . . . ?
C17 N2 C2 S2 174.53(19) . . . . ?
Cd1 N2 C2 S2 -11.4(2) . . . . ?
Cd2 S2 C2 N2 -69.3(2) . . . . ?
Cd1 S2 C2 N2 9.30(18) . . . . ?
Cd2 S2 C2 C14 113.66(18) . . . . ?
Cd1 S2 C2 C14 -167.8(2) . . . . ?
C24 N3 C3 C21 -2.5(5) . . . . ?
Cd1 N3 C3 C21 161.0(2) . . . . ?
C24 N3 C3 S3 -178.1(2) . . . . ?
Cd1 N3 C3 S3 -14.6(2) . . . . ?
Cd2 S3 C3 N3 -66.5(2) . . . . ?
Cd1 S3 C3 N3 12.6(2) . . . . ?
Cd2 S3 C3 C21 117.22(19) . . . . ?
Cd1 S3 C3 C21 -163.7(2) . . . . ?
C31 N4 C4 C28 2.4(4) . . . . ?
Cd3 N4 C4 C28 -160.8(2) . . . . ?
C31 N4 C4 S4 179.00(19) . . . . ?
Cd3 N4 C4 S4 15.9(2) . . . . ?
Cd2 S4 C4 N4 68.4(2) . . . . ?
Cd3 S4 C4 N4 -13.39(18) . . . . ?
Cd2 S4 C4 C28 -114.47(17) . . . . ?
Cd3 S4 C4 C28 163.72(19) . . . . ?
C38 N5 C5 C35 4.0(4) . . . . ?
Cd3 N5 C5 C35 -175.1(2) . . . . ?
C38 N5 C5 S5 179.2(2) . . . . ?
Cd3 N5 C5 S5 0.1(2) . . . . ?
Cd2 S5 C5 N5 82.2(2) . . . . ?
Cd3 S5 C5 N5 -0.09(19) . . . . ?
Cd2 S5 C5 C35 -101.97(19) . . . . ?
Cd3 S5 C5 C35 175.8(2) . . . . ?
C45 N6 C6 C42 1.8(4) . . . . ?
Cd3 N6 C6 C42 -177.9(2) . . . . ?
C45 N6 C6 S6 -178.1(2) . . . . ?
Cd3 N6 C6 S6 2.3(2) . . . . ?
Cd3 S6 C6 N6 -2.08(19) . . . . ?
Cd3 S6 C6 C42 178.1(2) . . . . ?
N1 C1 C7 C8 -119.6(3) . . . . ?
S1 C1 C7 C8 61.6(3) . . . . ?
N1 C1 C7 C9 116.2(3) . . . . ?
S1 C1 C7 C9 -62.5(3) . . . . ?
C1 N1 C10 C12 175.2(3) . . . . ?
Cd1 N1 C10 C12 -4.9(4) . . . . ?
C1 N1 C10 C13 59.2(4) . . . . ?
Cd1 N1 C10 C13 -121.0(3) . . . . ?
C1 N1 C10 C11 -67.0(4) . . . . ?
Cd1 N1 C10 C11 112.8(3) . . . . ?
N2 C2 C14 C15 116.8(3) . . . . ?
S2 C2 C14 C15 -66.6(3) . . . . ?
N2 C2 C14 C16 -119.1(3) . . . . ?
S2 C2 C14 C16 57.5(3) . . . . ?
C2 N2 C17 C19 -167.4(3) . . . . ?
Cd1 N2 C17 C19 19.8(3) . . . . ?
C2 N2 C17 C18 75.3(3) . . . . ?
Cd1 N2 C17 C18 -97.5(3) . . . . ?
C2 N2 C17 C20 -50.6(3) . . . . ?
Cd1 N2 C17 C20 136.6(2) . . . . ?
N3 C3 C21 C22 116.9(3) . . . . ?
S3 C3 C21 C22 -67.5(3) . . . . ?
N3 C3 C21 C23 -119.3(3) . . . . ?
S3 C3 C21 C23 56.4(3) . . . . ?
C3 N3 C24 C27 70.3(3) . . . . ?
Cd1 N3 C24 C27 -89.1(3) . . . . ?
C3 N3 C24 C26 -172.2(3) . . . . ?
Cd1 N3 C24 C26 28.3(3) . . . . ?
C3 N3 C24 C25 -55.4(4) . . . . ?
Cd1 N3 C24 C25 145.1(2) . . . . ?
N4 C4 C28 C30 -117.5(3) . . . . ?
S4 C4 C28 C30 65.8(3) . . . . ?
N4 C4 C28 C29 118.6(3) . . . . ?
S4 C4 C28 C29 -58.1(3) . . . . ?
C4 N4 C31 C32 175.1(3) . . . . ?
Cd3 N4 C31 C32 -25.8(3) . . . . ?
C4 N4 C31 C33 -68.3(3) . . . . ?
Cd3 N4 C31 C33 90.8(3) . . . . ?
C4 N4 C31 C34 57.9(3) . . . . ?
Cd3 N4 C31 C34 -142.91(19) . . . . ?
N5 C5 C35 C37 -125.2(3) . . . . ?
S5 C5 C35 C37 59.6(3) . . . . ?
N5 C5 C35 C36 110.4(3) . . . . ?
S5 C5 C35 C36 -64.8(3) . . . . ?
C5 N5 C38 C39 69.9(3) . . . . ?
Cd3 N5 C38 C39 -111.2(2) . . . . ?
C5 N5 C38 C41 -173.6(3) . . . . ?
Cd3 N5 C38 C41 5.3(3) . . . . ?
C5 N5 C38 C40 -56.5(4) . . . . ?
Cd3 N5 C38 C40 122.4(2) . . . . ?
N6 C6 C42 C44 -121.1(3) . . . . ?
S6 C6 C42 C44 58.8(3) . . . . ?
N6 C6 C42 C43 115.1(3) . . . . ?
S6 C6 C42 C43 -65.1(3) . . . . ?
C6 N6 C45 C46 -179.4(3) . . . . ?
Cd3 N6 C45 C46 0.1(4) . . . . ?
C6 N6 C45 C48 64.1(4) . . . . ?
Cd3 N6 C45 C48 -116.4(3) . . . . ?
C6 N6 C45 C47 -62.9(4) . . . . ?
Cd3 N6 C45 C47 116.6(3) . . . . ?
C54 O1 C51 C52 15.8(7) . . . . ?
O1 C51 C52 C53 6.5(7) . . . . ?
C51 C52 C53 C54 -25.0(6) . . . . ?
C51 O1 C54 C53 -33.1(7) . . . . ?
C52 C53 C54 O1 35.9(6) . . . . ?
