#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:26:29 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/96/1549681.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_1549681
loop_
_publ_author_name
'Shi, Cheng'
'Zhang, Min'
'Hang, Xinxin'
'Bi, Yanfeng'
'Huang, Liangliang'
'Zhou, Kun'
'Xu, Zhenhe'
'Zheng, Zhiping'
_publ_section_title
;
 Assembly of thiacalix[4]arene-supported high-nuclearity Cd24 cluster with
 enhanced photocatalytic activity.
;
_journal_issue                   30
_journal_name_full               Nanoscale
_journal_page_first              14448
_journal_page_last               14454
_journal_paper_doi               10.1039/c8nr03474e
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C88 H108 Cd4 N2 O11 S8'
_chemical_formula_weight         2075.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-20 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.228(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.7990(15)
_cell_length_b                   19.0653(8)
_cell_length_c                   31.1251(13)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0539
_cell_measurement_theta_min      2.3491
_cell_volume                     17748.9(14)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2016/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            113983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         2.151
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             8464
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.440
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         15696
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0478
_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)+(0.0853P)²+54.2764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12463
_reflns_number_total             15696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nr03474e2.cif
_cod_data_source_block           Cd4
_cod_depositor_comments
'Adding full bibliography for 1549680--1549681.cif.'
_cod_database_code               1549681
_shelx_shelxl_version_number     2014/7
_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   0.890
_shelx_estimated_absorpt_t_max   0.911
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.13810(2) 0.2500 0.03733(12) Uani 1 2 d S T P . .
Cd2 Cd 0.55643(2) 0.00740(2) 0.21379(2) 0.03687(10) Uani 1 1 d . . . . .
Cd3 Cd 0.5000 -0.12323(2) 0.2500 0.03584(12) Uani 1 2 d S T P . .
Cd4 Cd 0.53899(2) 0.41463(2) 0.31202(2) 0.04880(12) Uani 1 1 d . . . . .
Cd5 Cd 0.46168(2) 0.60305(2) 0.18753(2) 0.04813(12) Uani 1 1 d . . . . .
S1 S 0.55617(4) 0.21245(6) 0.32343(4) 0.0394(3) Uani 1 1 d . . . . .
S2 S 0.64444(4) 0.00679(6) 0.26881(4) 0.0387(2) Uani 1 1 d . . . . .
S3 S 0.55554(4) -0.19860(6) 0.32273(4) 0.0369(2) Uani 1 1 d . . . . .
S4 S 0.46992(4) 0.00672(6) 0.38120(4) 0.0390(3) Uani 1 1 d . . . . .
S5 S 0.61900(4) 0.36457(6) 0.32142(4) 0.0387(2) Uani 1 1 d . . . . .
S6 S 0.50078(4) 0.36240(6) 0.13333(4) 0.0410(3) Uani 1 1 d . . . . .
S7 S 0.50270(4) 0.65401(6) 0.13393(4) 0.0400(3) Uani 1 1 d . . . . .
S8 S 0.61754(4) 0.65535(6) 0.32302(4) 0.0407(3) Uani 1 1 d . . . . .
O1 O 0.56465(10) 0.07443(15) 0.27832(10) 0.0391(7) Uani 1 1 d . . . . .
O2 O 0.56735(10) -0.09052(16) 0.25705(10) 0.0387(7) Uani 1 1 d . . . . .
O3 O 0.50755(10) -0.05966(15) 0.31612(10) 0.0385(7) Uani 1 1 d . . . . .
O4 O 0.48296(10) 0.10597(16) 0.31084(10) 0.0400(7) Uani 1 1 d . . . . .
O5 O 0.53330(13) 0.3965(2) 0.23705(14) 0.0723(13) Uani 1 1 d . . . . .
O6 O 0.48075(15) 0.50854(17) 0.15725(16) 0.0606(11) Uani 1 1 d . . . . .
O7 O 0.53360(14) 0.6204(2) 0.23738(13) 0.0726(13) Uani 1 1 d . . . . .
O8 O 0.57829(13) 0.50889(16) 0.30943(17) 0.0577(10) Uani 1 1 d . . . . .
C1 C 0.60243(15) 0.1053(2) 0.30245(16) 0.0393(10) Uani 1 1 d . . . . .
C2 C 0.60601(15) 0.1674(2) 0.32934(16) 0.0398(10) Uani 1 1 d . . . . .
C3 C 0.64683(15) 0.1942(2) 0.35936(15) 0.0400(10) Uani 1 1 d . . . . .
H3A H 0.6474 0.2338 0.3771 0.048 Uiso 1 1 calc R U . . .
C4 C 0.68768(16) 0.1642(2) 0.36425(16) 0.0430(11) Uani 1 1 d . . . . .
C5 C 0.68499(16) 0.1068(2) 0.33568(16) 0.0414(10) Uani 1 1 d . . . . .
H5A H 0.7112 0.0864 0.3370 0.050 Uiso 1 1 calc R U . . .
C6 C 0.64399(15) 0.0788(2) 0.30504(16) 0.0388(10) Uani 1 1 d . . . . .
C7 C 0.60367(15) -0.1023(2) 0.29481(16) 0.0380(10) Uani 1 1 d . . . . .
C8 C 0.64399(15) -0.0660(2) 0.30490(16) 0.0392(10) Uani 1 1 d . . . . .
C9 C 0.68385(15) -0.0844(2) 0.34264(16) 0.0412(10) Uani 1 1 d . . . . .
H9A H 0.7098 -0.0598 0.3474 0.049 Uiso 1 1 calc R U . . .
C10 C 0.68578(16) -0.1383(2) 0.37322(17) 0.0450(11) Uani 1 1 d . . . . .
C11 C 0.64527(15) -0.1716(2) 0.36572(16) 0.0388(10) Uani 1 1 d . . . . .
H11A H 0.6450 -0.2064 0.3866 0.047 Uiso 1 1 calc R U . . .
C12 C 0.60588(15) -0.1544(2) 0.32844(16) 0.0381(10) Uani 1 1 d . . . . .
C13 C 0.51826(14) -0.0928(2) 0.35601(15) 0.0370(9) Uani 1 1 d . . . . .
C14 C 0.54270(15) -0.1560(2) 0.36705(16) 0.0379(10) Uani 1 1 d . . . . .
C15 C 0.55761(16) -0.1874(2) 0.41067(16) 0.0425(10) Uani 1 1 d . . . . .
H15A H 0.5742 -0.2286 0.4159 0.051 Uiso 1 1 calc R U . . .
C16 C 0.54846(17) -0.1591(3) 0.44728(17) 0.0469(11) Uani 1 1 d . . . . .
C17 C 0.52157(16) -0.0994(3) 0.43638(17) 0.0441(11) Uani 1 1 d . . . . .
H17A H 0.5135 -0.0804 0.4593 0.053 Uiso 1 1 calc R U . . .
C18 C 0.50633(14) -0.0673(2) 0.39240(16) 0.0375(9) Uani 1 1 d . . . . .
C19 C 0.51026(15) 0.1172(2) 0.35487(16) 0.0397(10) Uani 1 1 d . . . . .
C20 C 0.50822(15) 0.0790(2) 0.39295(16) 0.0391(10) Uani 1 1 d . . . . .
C21 C 0.53541(15) 0.0950(2) 0.43933(17) 0.0416(10) Uani 1 1 d . . . . .
H21A H 0.5322 0.0692 0.4631 0.050 Uiso 1 1 calc R U . . .
C22 C 0.56738(16) 0.1482(3) 0.45187(17) 0.0447(11) Uani 1 1 d . . . . .
C23 C 0.57068(16) 0.1844(2) 0.41407(16) 0.0424(10) Uani 1 1 d . . . . .
H23A H 0.5916 0.2202 0.4206 0.051 Uiso 1 1 calc R U . . .
C24 C 0.54406(15) 0.1689(2) 0.36798(16) 0.0398(10) Uani 1 1 d . . . . .
C25 C 0.73239(17) 0.1944(3) 0.39876(18) 0.0497(12) Uani 1 1 d . . . . .
C26 C 0.72940(17) -0.1635(3) 0.41277(19) 0.0547(13) Uani 1 1 d . . . . .
C27 C 0.5671(2) -0.1932(3) 0.49601(19) 0.0639(15) Uani 1 1 d . . . . .
C28 C 0.59816(18) 0.1670(3) 0.50208(17) 0.0518(12) Uani 1 1 d . . . . .
C29 C 0.7341(3) 0.2059(5) 0.4455(3) 0.0606(11) Uani 0.642(5) 1 d . . P A 1
H29A H 0.7628 0.2248 0.4656 0.091 Uiso 0.642(5) 1 calc R U P A 1
H29B H 0.7111 0.2383 0.4437 0.091 Uiso 0.642(5) 1 calc R U P A 1
H29C H 0.7296 0.1621 0.4582 0.091 Uiso 0.642(5) 1 calc R U P A 1
C30 C 0.7395(3) 0.2645(5) 0.3770(3) 0.0606(11) Uani 0.642(5) 1 d . . P A 1
H30A H 0.7382 0.2557 0.3461 0.091 Uiso 0.642(5) 1 calc R U P A 1
H30B H 0.7164 0.2972 0.3748 0.091 Uiso 0.642(5) 1 calc R U P A 1
H30C H 0.7682 0.2838 0.3966 0.091 Uiso 0.642(5) 1 calc R U P A 1
C31 C 0.7731(3) 0.1478(5) 0.4021(3) 0.0606(11) Uani 0.642(5) 1 d . . P A 1
H31A H 0.7719 0.1403 0.3711 0.091 Uiso 0.642(5) 1 calc R U P A 1
H31B H 0.8006 0.1712 0.4212 0.091 Uiso 0.642(5) 1 calc R U P A 1
H31C H 0.7719 0.1035 0.4161 0.091 Uiso 0.642(5) 1 calc R U P A 1
C29' C 0.7547(5) 0.1384(9) 0.4396(6) 0.0606(11) Uani 0.358(5) 1 d . . P A 2
H29D H 0.7341 0.1267 0.4532 0.091 Uiso 0.358(5) 1 calc R U P A 2
H29E H 0.7621 0.0970 0.4269 0.091 Uiso 0.358(5) 1 calc R U P A 2
H29F H 0.7814 0.1579 0.4635 0.091 Uiso 0.358(5) 1 calc R U P A 2
C30' C 0.7252(5) 0.2588(9) 0.4295(6) 0.0606(11) Uani 0.358(5) 1 d . . P A 2
H30D H 0.7071 0.2431 0.4452 0.091 Uiso 0.358(5) 1 calc R U P A 2
H30E H 0.7537 0.2741 0.4524 0.091 Uiso 0.358(5) 1 calc R U P A 2
H30F H 0.7106 0.2971 0.4089 0.091 Uiso 0.358(5) 1 calc R U P A 2
C31' C 0.7586(5) 0.2165(9) 0.3757(6) 0.0606(11) Uani 0.358(5) 1 d . . P A 2
H31D H 0.7863 0.2351 0.3983 0.091 Uiso 0.358(5) 1 calc R U P A 2
H31E H 0.7646 0.1774 0.3597 0.091 Uiso 0.358(5) 1 calc R U P A 2
H31F H 0.7430 0.2522 0.3532 0.091 Uiso 0.358(5) 1 calc R U P A 2
C32 C 0.76957(19) -0.1191(3) 0.4169(2) 0.0708(17) Uani 1 1 d . . . . .
H32A H 0.7722 -0.1190 0.3874 0.106 Uiso 1 1 calc R U . . .
H32B H 0.7655 -0.0719 0.4252 0.106 Uiso 1 1 calc R U . . .
H32C H 0.7963 -0.1383 0.4409 0.106 Uiso 1 1 calc R U . . .
C33 C 0.7388(2) -0.2395(3) 0.4007(3) 0.092(2) Uani 1 1 d . . . . .
H33A H 0.7143 -0.2694 0.3977 0.138 Uiso 1 1 calc R U . . .
H33B H 0.7423 -0.2391 0.3715 0.138 Uiso 1 1 calc R U . . .
H33C H 0.7658 -0.2568 0.4254 0.138 Uiso 1 1 calc R U . . .
C34 C 0.7246(2) -0.1642(4) 0.4596(2) 0.088(2) Uani 1 1 d . . . . .
H34A H 0.6993 -0.1923 0.4565 0.131 Uiso 1 1 calc R U . . .
H34B H 0.7512 -0.1836 0.4837 0.131 Uiso 1 1 calc R U . . .
H34C H 0.7204 -0.1171 0.4679 0.131 Uiso 1 1 calc R U . . .
C35 C 0.6062(5) -0.2401(8) 0.5059(4) 0.086(2) Uani 0.563(10) 1 d . . P B 1
H35A H 0.5988 -0.2748 0.4815 0.129 Uiso 0.563(10) 1 calc R U P B 1
H35B H 0.6312 -0.2129 0.5069 0.129 Uiso 0.563(10) 1 calc R U P B 1
H35C H 0.6139 -0.2629 0.5357 0.129 Uiso 0.563(10) 1 calc R U P B 1
C36 C 0.5292(5) -0.2393(8) 0.4996(4) 0.086(2) Uani 0.563(10) 1 d . . P B 1
H36A H 0.5033 -0.2109 0.4935 0.129 Uiso 0.563(10) 1 calc R U P B 1
H36B H 0.5218 -0.2766 0.4769 0.129 Uiso 0.563(10) 1 calc R U P B 1
H36C H 0.5394 -0.2588 0.5307 0.129 Uiso 0.563(10) 1 calc R U P B 1
C37 C 0.5767(6) -0.1373(8) 0.5333(5) 0.086(2) Uani 0.563(10) 1 d . . P B 1
H37A H 0.5508 -0.1082 0.5257 0.129 Uiso 0.563(10) 1 calc R U P B 1
H37B H 0.5840 -0.1591 0.5634 0.129 Uiso 0.563(10) 1 calc R U P B 1
H37C H 0.6014 -0.1090 0.5346 0.129 Uiso 0.563(10) 1 calc R U P B 1
C35' C 0.6204(6) -0.1956(11) 0.5128(6) 0.086(2) Uani 0.437(10) 1 d . . P B 2
H35D H 0.6316 -0.1488 0.5139 0.129 Uiso 0.437(10) 1 calc R U P B 2
H35E H 0.6339 -0.2164 0.5435 0.129 Uiso 0.437(10) 1 calc R U P B 2
H35F H 0.6275 -0.2231 0.4909 0.129 Uiso 0.437(10) 1 calc R U P B 2
C36' C 0.5492(7) -0.2648(10) 0.4940(5) 0.086(2) Uani 0.437(10) 1 d . . P B 2
H36D H 0.5614 -0.2849 0.5250 0.129 Uiso 0.437(10) 1 calc R U P B 2
H36E H 0.5172 -0.2629 0.4825 0.129 Uiso 0.437(10) 1 calc R U P B 2
H36F H 0.5574 -0.2932 0.4734 0.129 Uiso 0.437(10) 1 calc R U P B 2
C37' C 0.5583(7) -0.1513(11) 0.5334(7) 0.086(2) Uani 0.437(10) 1 d . . P B 2
H37D H 0.5697 -0.1046 0.5351 0.129 Uiso 0.437(10) 1 calc R U P B 2
H37E H 0.5267 -0.1494 0.5251 0.129 Uiso 0.437(10) 1 calc R U P B 2
H37F H 0.5729 -0.1738 0.5635 0.129 Uiso 0.437(10) 1 calc R U P B 2
C38 C 0.64652(19) 0.1568(4) 0.5090(2) 0.0691(17) Uani 1 1 d . . . . .
H38A H 0.6661 0.1687 0.5408 0.104 Uiso 1 1 calc R U . . .
H38B H 0.6512 0.1087 0.5030 0.104 Uiso 1 1 calc R U . . .
H38C H 0.6528 0.1865 0.4876 0.104 Uiso 1 1 calc R U . . .
C39 C 0.5901(2) 0.1204(3) 0.53801(18) 0.0599(14) Uani 1 1 d . . . . .
H39A H 0.6101 0.1339 0.5693 0.090 Uiso 1 1 calc R U . . .
H39B H 0.5598 0.1259 0.5345 0.090 Uiso 1 1 calc R U . . .
H39C H 0.5953 0.0723 0.5328 0.090 Uiso 1 1 calc R U . . .
C40 C 0.5914(3) 0.2440(3) 0.5114(2) 0.081(2) Uani 1 1 d . . . . .
H40A H 0.6109 0.2557 0.5433 0.121 Uiso 1 1 calc R U . . .
H40B H 0.5981 0.2732 0.4901 0.121 Uiso 1 1 calc R U . . .
H40C H 0.5609 0.2512 0.5069 0.121 Uiso 1 1 calc R U . . .
C41 C 0.56078(16) 0.3577(2) 0.22731(17) 0.0438(11) Uani 1 1 d . . . . .
C42 C 0.60269(16) 0.3364(2) 0.26174(16) 0.0398(10) Uani 1 1 d . . . . .
C43 C 0.63085(15) 0.2927(2) 0.25122(16) 0.0390(10) Uani 1 1 d . . . . .
H43A H 0.6578 0.2793 0.2753 0.047 Uiso 1 1 calc R U . . .
C44 C 0.62025(16) 0.2682(2) 0.20618(16) 0.0407(10) Uani 1 1 d . . . . .
C45 C 0.57955(16) 0.2901(2) 0.17134(16) 0.0413(10) Uani 1 1 d . . . . .
H45A H 0.5716 0.2749 0.1406 0.050 Uiso 1 1 calc R U . . .
C46 C 0.55086(15) 0.3334(2) 0.18084(16) 0.0398(10) Uani 1 1 d . . . . .
C47 C 0.50557(16) 0.5078(2) 0.13405(18) 0.0422(10) Uani 1 1 d . . . . .
C48 C 0.51926(15) 0.4453(2) 0.11940(16) 0.0398(10) Uani 1 1 d . . . . .
C49 C 0.54472(15) 0.4456(3) 0.09385(15) 0.0414(10) Uani 1 1 d . . . . .
H49A H 0.5526 0.4030 0.0848 0.050 Uiso 1 1 calc R U . . .
C50 C 0.55923(17) 0.5072(2) 0.08093(18) 0.0441(11) Uani 1 1 d . . . . .
C51 C 0.54553(15) 0.5693(2) 0.09411(16) 0.0423(10) Uani 1 1 d . . . . .
H51A H 0.5540 0.6116 0.0853 0.051 Uiso 1 1 calc R U . . .
C52 C 0.51993(15) 0.5707(2) 0.11960(15) 0.0386(10) Uani 1 1 d . . . . .
C53 C 0.56132(16) 0.6603(2) 0.22835(17) 0.0439(11) Uani 1 1 d . . . . .
C54 C 0.55225(15) 0.6835(2) 0.18202(16) 0.0404(10) Uani 1 1 d . . . . .
C55 C 0.58048(16) 0.7283(2) 0.17284(17) 0.0414(10) Uani 1 1 d . . . . .
H55A H 0.5729 0.7432 0.1421 0.050 Uiso 1 1 calc R U . . .
C56 C 0.62040(16) 0.7523(2) 0.20859(17) 0.0421(10) Uani 1 1 d . . . . .
C57 C 0.63021(15) 0.7284(2) 0.25391(16) 0.0396(10) Uani 1 1 d . . . . .
H57A H 0.6565 0.7431 0.2784 0.047 Uiso 1 1 calc R U . . .
C58 C 0.60198(16) 0.6834(2) 0.26366(17) 0.0417(10) Uani 1 1 d . . . . .
C59 C 0.62044(16) 0.5100(2) 0.31930(16) 0.0385(10) Uani 1 1 d . . . . .
C60 C 0.64497(15) 0.5729(2) 0.32597(16) 0.0395(10) Uani 1 1 d . . . . .
C61 C 0.69017(16) 0.5731(2) 0.33782(18) 0.0481(11) Uani 1 1 d . . . . .
H61A H 0.7048 0.6160 0.3420 0.058 Uiso 1 1 calc R U . . .
C62 C 0.71507(18) 0.5122(3) 0.3438(2) 0.0519(13) Uani 1 1 d . . . . .
C63 C 0.69113(16) 0.4498(2) 0.33686(18) 0.0472(11) Uani 1 1 d . . . . .
H63A H 0.7064 0.4076 0.3403 0.057 Uiso 1 1 calc R U . . .
C64 C 0.64548(15) 0.4477(2) 0.32503(16) 0.0387(10) Uani 1 1 d . . . . .
C65 C 0.64983(17) 0.2173(3) 0.19308(18) 0.0466(11) Uani 1 1 d . . . . .
C66 C 0.58657(19) 0.5075(3) 0.0504(2) 0.0541(13) Uani 1 1 d . . . . .
C67 C 0.64989(17) 0.8045(3) 0.19640(18) 0.0480(11) Uani 1 1 d . . . . .
C68 C 0.7656(2) 0.5128(3) 0.3565(3) 0.0690(18) Uani 1 1 d . . . . .
C69 C 0.69444(18) 0.2034(3) 0.23485(19) 0.0561(13) Uani 1 1 d . . . . .
H69A H 0.7104 0.2468 0.2450 0.084 Uiso 1 1 calc R U . . .
H69B H 0.6890 0.1833 0.2603 0.084 Uiso 1 1 calc R U . . .
H69C H 0.7119 0.1715 0.2255 0.084 Uiso 1 1 calc R U . . .
C70 C 0.62413(19) 0.1480(3) 0.17672(19) 0.0526(12) Uani 1 1 d . . . . .
H70A H 0.5961 0.1569 0.1505 0.079 Uiso 1 1 calc R U . . .
H70B H 0.6415 0.1160 0.1673 0.079 Uiso 1 1 calc R U . . .
H70C H 0.6186 0.1279 0.2021 0.079 Uiso 1 1 calc R U . . .
C71 C 0.6595(2) 0.2494(3) 0.1529(2) 0.0575(13) Uani 1 1 d . . . . .
H71A H 0.6318 0.2585 0.1263 0.086 Uiso 1 1 calc R U . . .
H71B H 0.6756 0.2926 0.1634 0.086 Uiso 1 1 calc R U . . .
H71C H 0.6771 0.2173 0.1439 0.086 Uiso 1 1 calc R U . . .
C72 C 0.6018(4) 0.4379(6) 0.0431(4) 0.0790(16) Uani 0.665(6) 1 d . . P C 1
H72A H 0.6192 0.4168 0.0731 0.118 Uiso 0.665(6) 1 calc R U P C 1
H72B H 0.5764 0.4089 0.0260 0.118 Uiso 0.665(6) 1 calc R U P C 1
H72C H 0.6199 0.4425 0.0256 0.118 Uiso 0.665(6) 1 calc R U P C 1
C73 C 0.5587(3) 0.5430(6) 0.0032(4) 0.0790(16) Uani 0.665(6) 1 d . . P C 1
H73A H 0.5492 0.5884 0.0089 0.118 Uiso 0.665(6) 1 calc R U P C 1
H73B H 0.5765 0.5482 -0.0145 0.118 Uiso 0.665(6) 1 calc R U P C 1
H73C H 0.5330 0.5147 -0.0142 0.118 Uiso 0.665(6) 1 calc R U P C 1
C74 C 0.6272(4) 0.5595(6) 0.0726(4) 0.0790(16) Uani 0.665(6) 1 d . . P C 1
H74A H 0.6165 0.6046 0.0770 0.118 Uiso 0.665(6) 1 calc R U P C 1
H74B H 0.6478 0.5415 0.1025 0.118 Uiso 0.665(6) 1 calc R U P C 1
H74C H 0.6421 0.5639 0.0519 0.118 Uiso 0.665(6) 1 calc R U P C 1
C72' C 0.6266(7) 0.4522(13) 0.0734(8) 0.0790(16) Uani 0.335(6) 1 d . . P C 2
H72D H 0.6148 0.4085 0.0787 0.118 Uiso 0.335(6) 1 calc R U P C 2
H72E H 0.6410 0.4448 0.0524 0.118 Uiso 0.335(6) 1 calc R U P C 2
H72F H 0.6479 0.4702 0.1029 0.118 Uiso 0.335(6) 1 calc R U P C 2
C73' C 0.5587(7) 0.4659(13) 0.0027(7) 0.0790(16) Uani 0.335(6) 1 d . . P C 2
H73D H 0.5497 0.4213 0.0102 0.118 Uiso 0.335(6) 1 calc R U P C 2
H73E H 0.5327 0.4926 -0.0162 0.118 Uiso 0.335(6) 1 calc R U P C 2
H73F H 0.5770 0.4589 -0.0143 0.118 Uiso 0.335(6) 1 calc R U P C 2
C74' C 0.6006(8) 0.5738(12) 0.0412(8) 0.0790(16) Uani 0.335(6) 1 d . . P C 2
H74D H 0.6171 0.5679 0.0221 0.118 Uiso 0.335(6) 1 calc R U P C 2
H74E H 0.5749 0.6028 0.0248 0.118 Uiso 0.335(6) 1 calc R U P C 2
H74F H 0.6193 0.5958 0.0704 0.118 Uiso 0.335(6) 1 calc R U P C 2
C75 C 0.6624(2) 0.7718(3) 0.1582(2) 0.0605(14) Uani 1 1 d . . . . .
H75A H 0.6357 0.7609 0.1310 0.091 Uiso 1 1 calc R U . . .
H75B H 0.6801 0.8045 0.1497 0.091 Uiso 1 1 calc R U . . .
H75C H 0.6793 0.7297 0.1702 0.091 Uiso 1 1 calc R U . . .
C76 C 0.62265(19) 0.8722(3) 0.1774(2) 0.0543(13) Uani 1 1 d . . . . .
H76A H 0.5957 0.8611 0.1504 0.081 Uiso 1 1 calc R U . . .
H76B H 0.6152 0.8926 0.2015 0.081 Uiso 1 1 calc R U . . .
H76C H 0.6401 0.9048 0.1685 0.081 Uiso 1 1 calc R U . . .
C77 C 0.69262(18) 0.8213(3) 0.2390(2) 0.0600(14) Uani 1 1 d . . . . .
H77A H 0.6853 0.8417 0.2632 0.090 Uiso 1 1 calc R U . . .
H77B H 0.7094 0.7790 0.2507 0.090 Uiso 1 1 calc R U . . .
H77C H 0.7102 0.8538 0.2302 0.090 Uiso 1 1 calc R U . . .
C78 C 0.7731(2) 0.5085(4) 0.3098(3) 0.091(2) Uani 1 1 d . . . . .
H78A H 0.7593 0.5482 0.2903 0.137 Uiso 1 1 calc R U . . .
H78B H 0.8045 0.5085 0.3174 0.137 Uiso 1 1 calc R U . . .
H78C H 0.7599 0.4661 0.2933 0.137 Uiso 1 1 calc R U . . .
C79 C 0.7884(2) 0.4490(4) 0.3823(3) 0.103(3) Uani 1 1 d . . . . .
H79A H 0.7728 0.4081 0.3654 0.155 Uiso 1 1 calc R U . . .
H79B H 0.8186 0.4481 0.3849 0.155 Uiso 1 1 calc R U . . .
H79C H 0.7885 0.4492 0.4132 0.155 Uiso 1 1 calc R U . . .
C80 C 0.78734(19) 0.5801(4) 0.3799(3) 0.0764(19) Uani 1 1 d . . . . .
H80A H 0.7709 0.6192 0.3614 0.115 Uiso 1 1 calc R U . . .
H80B H 0.7875 0.5826 0.4108 0.115 Uiso 1 1 calc R U . . .
H80C H 0.8175 0.5816 0.3825 0.115 Uiso 1 1 calc R U . . .
N1 N 0.67366(16) 0.5105(2) 0.19954(18) 0.0563(11) Uani 1 1 d . . . D 1
O9 O 0.7312(2) 0.5111(3) 0.1767(2) 0.111(2) Uani 1 1 d . . . D 1
C81 C 0.6758(4) 0.5884(6) 0.2025(4) 0.0780(15) Uani 0.611(6) 1 d . . P D 1
C82 C 0.6375(4) 0.4794(6) 0.2072(4) 0.0780(15) Uani 0.611(6) 1 d . . P D 1
C83 C 0.7024(4) 0.4779(6) 0.1864(4) 0.0780(15) Uani 0.611(6) 1 d . . P D 1
C81' C 0.6357(7) 0.5366(10) 0.2088(6) 0.0780(15) Uani 0.389(6) 1 d . . P D 2
C82' C 0.6762(7) 0.4329(10) 0.2000(6) 0.0780(15) Uani 0.389(6) 1 d . . P D 2
C83' C 0.7047(7) 0.5453(10) 0.1884(6) 0.0780(15) Uani 0.389(6) 1 d . . P D 2
N2 N 0.6515(5) 0.9961(6) 0.4450(5) 0.176(2) Uiso 1 1 d D . . . .
O10 O 0.7253(4) 1.0090(5) 0.4919(4) 0.176(2) Uiso 1 1 d D . . . .
C84 C 0.6207(6) 1.0095(7) 0.4034(6) 0.176(2) Uiso 1 1 d D . . . .
C85 C 0.6372(5) 0.9591(8) 0.4710(5) 0.176(2) Uiso 1 1 d D . . . .
C86 C 0.6878(6) 1.0242(8) 0.4479(5) 0.176(2) Uiso 1 1 d D . . . .
O11 O 0.3992(3) 0.5964(5) 0.0913(3) 0.0893(15) Uiso 0.540(4) 1 d . . P E 1
C87 C 0.3931(5) 0.5330(9) 0.0840(5) 0.0893(15) Uiso 0.540(4) 1 d . . P E 1
C88 C 0.3483(5) 0.5194(8) 0.0574(6) 0.0893(15) Uiso 0.540(4) 1 d . . P E 1
O11' O 0.3970(4) 0.4166(6) 0.0909(4) 0.0893(15) Uiso 0.460(4) 1 d . . P E 2
C87' C 0.3870(6) 0.4647(11) 0.0840(6) 0.0893(15) Uiso 0.460(4) 1 d . . P E 2
C88' C 0.3435(6) 0.4655(10) 0.0531(6) 0.0893(15) Uiso 0.460(4) 1 d . . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
O4 Cd1 O4 148.65(15) 2_655 .
O4 Cd1 O1 92.41(11) 2_655 2_655
O4 Cd1 O1 70.77(11) . 2_655
O4 Cd1 O1 70.77(10) 2_655 .
O4 Cd1 O1 92.41(11) . .
O1 Cd1 O1 115.76(15) 2_655 .
O4 Cd1 S1 122.46(8) 2_655 .
O4 Cd1 S1 75.48(8) . .
O1 Cd1 S1 144.65(8) 2_655 .
O1 Cd1 S1 75.36(8) . .
O4 Cd1 S1 75.48(8) 2_655 2_655
O4 Cd1 S1 122.46(8) . 2_655
O1 Cd1 S1 75.36(8) 2_655 2_655
O1 Cd1 S1 144.64(8) . 2_655
S1 Cd1 S1 116.08(5) . 2_655
O4 Cd2 O2 146.60(11) 2_655 .
O4 Cd2 O1 71.09(11) 2_655 .
O2 Cd2 O1 90.32(11) . .
O4 Cd2 O3 91.47(10) 2_655 2_655
O2 Cd2 O3 71.04(10) . 2_655
O1 Cd2 O3 114.97(10) . 2_655
O4 Cd2 S2 122.85(8) 2_655 .
O2 Cd2 S2 75.43(8) . .
O1 Cd2 S2 74.66(8) . .
O3 Cd2 S2 144.93(8) 2_655 .
O4 Cd2 S4 75.49(8) 2_655 2_655
O2 Cd2 S4 123.37(8) . 2_655
O1 Cd2 S4 145.38(8) . 2_655
O3 Cd2 S4 74.17(8) 2_655 2_655
S2 Cd2 S4 118.19(4) . 2_655
O2 Cd3 O2 147.34(16) 2_655 .
O2 Cd3 O3 71.29(10) 2_655 .
O2 Cd3 O3 91.49(11) . .
O2 Cd3 O3 91.49(11) 2_655 2_655
O2 Cd3 O3 71.29(10) . 2_655
O3 Cd3 O3 116.78(15) . 2_655
O2 Cd3 S3 76.23(8) 2_655 2_655
O2 Cd3 S3 122.73(8) . 2_655
O3 Cd3 S3 145.45(8) . 2_655
O3 Cd3 S3 74.98(8) 2_655 2_655
O2 Cd3 S3 122.73(8) 2_655 .
O2 Cd3 S3 76.23(8) . .
O3 Cd3 S3 74.98(8) . .
O3 Cd3 S3 145.45(8) 2_655 .
S3 Cd3 S3 114.85(5) 2_655 .
O8 Cd4 O6 69.24(13) . 2_655
O8 Cd4 O5 124.07(15) . 2_655
O6 Cd4 O5 90.21(18) 2_655 2_655
O8 Cd4 O5 83.77(17) . .
O6 Cd4 O5 129.56(15) 2_655 .
O5 Cd4 O5 70.35(19) 2_655 .
O8 Cd4 S5 74.80(9) . .
O6 Cd4 S5 132.41(12) 2_655 .
O5 Cd4 S5 136.46(13) 2_655 .
O5 Cd4 S5 74.07(9) . .
O8 Cd4 S6 138.51(11) . 2_655
O6 Cd4 S6 74.32(9) 2_655 2_655
O5 Cd4 S6 74.17(10) 2_655 2_655
O5 Cd4 S6 136.23(13) . 2_655
S5 Cd4 S6 119.87(4) . 2_655
O6 Cd5 O8 69.11(13) . 2_655
O6 Cd5 O7 90.76(18) . .
O8 Cd5 O7 123.50(15) 2_655 .
O6 Cd5 O7 128.97(15) . 2_655
O8 Cd5 O7 82.48(17) 2_655 2_655
O7 Cd5 O7 70.41(19) . 2_655
O6 Cd5 S8 132.36(12) . 2_655
O8 Cd5 S8 75.46(9) 2_655 2_655
O7 Cd5 S8 136.04(13) . 2_655
O7 Cd5 S8 74.24(10) 2_655 2_655
O6 Cd5 S7 74.63(9) . .
O8 Cd5 S7 139.10(11) 2_655 .
O7 Cd5 S7 74.22(9) . .
O7 Cd5 S7 136.75(13) 2_655 .
S8 Cd5 S7 119.49(4) 2_655 .
C2 S1 C24 100.4(2) . .
C2 S1 Cd1 96.50(15) . .
C24 S1 Cd1 96.98(15) . .
C6 S2 C8 101.3(2) . .
C6 S2 Cd2 96.57(16) . .
C8 S2 Cd2 96.90(15) . .
C14 S3 C12 102.0(2) . .
C14 S3 Cd3 96.57(15) . .
C12 S3 Cd3 96.39(15) . .
C18 S4 C20 102.2(2) . .
C18 S4 Cd2 96.00(15) . 2_655
C20 S4 Cd2 95.82(15) . 2_655
C64 S5 C42 105.2(2) . .
C64 S5 Cd4 96.85(15) . .
C42 S5 Cd4 97.49(16) . .
C46 S6 C48 100.6(2) . .
C46 S6 Cd4 96.28(15) . 2_655
C48 S6 Cd4 97.11(15) . 2_655
C54 S7 C52 102.4(2) . .
C54 S7 Cd5 96.17(15) . .
C52 S7 Cd5 96.97(15) . .
C58 S8 C60 103.9(2) . .
C58 S8 Cd5 97.70(16) . 2_655
C60 S8 Cd5 96.96(15) . 2_655
C1 O1 Cd1 119.8(3) . .
C1 O1 Cd2 120.0(3) . .
Cd1 O1 Cd2 101.58(11) . .
C7 O2 Cd3 123.0(3) . .
C7 O2 Cd2 123.1(3) . .
Cd3 O2 Cd2 105.51(12) . .
C13 O3 Cd2 119.8(3) . 2_655
C13 O3 Cd3 118.8(3) . .
Cd2 O3 Cd3 100.61(11) 2_655 .
C19 O4 Cd2 123.2(3) . 2_655
C19 O4 Cd1 122.1(3) . .
Cd2 O4 Cd1 104.31(12) 2_655 .
C41 O5 Cd4 124.6(3) . 2_655
C41 O5 Cd4 123.5(3) . .
Cd4 O5 Cd4 106.87(15) 2_655 .
C47 O6 Cd5 126.4(3) . .
C47 O6 Cd4 125.9(3) . 2_655
Cd5 O6 Cd4 106.44(14) . 2_655
C53 O7 Cd5 124.3(3) . .
C53 O7 Cd5 122.7(3) . 2_655
Cd5 O7 Cd5 107.05(16) . 2_655
C59 O8 Cd4 125.8(3) . .
C59 O8 Cd5 124.3(3) . 2_655
Cd4 O8 Cd5 106.62(14) . 2_655
O1 C1 C6 122.4(4) . .
O1 C1 C2 123.0(4) . .
C6 C1 C2 114.5(4) . .
C3 C2 C1 121.9(4) . .
C3 C2 S1 119.0(4) . .
C1 C2 S1 119.1(3) . .
C2 C3 C4 122.6(4) . .
C2 C3 H3A 118.7 . .
C4 C3 H3A 118.7 . .
C5 C4 C3 116.3(4) . .
C5 C4 C25 122.5(4) . .
C3 C4 C25 121.2(4) . .
C4 C5 C6 121.9(4) . .
C4 C5 H5A 119.0 . .
C6 C5 H5A 119.0 . .
C5 C6 C1 122.3(4) . .
C5 C6 S2 118.1(4) . .
C1 C6 S2 119.6(3) . .
O2 C7 C8 122.8(4) . .
O2 C7 C12 122.4(4) . .
C8 C7 C12 114.8(4) . .
C9 C8 C7 122.1(4) . .
C9 C8 S2 118.5(3) . .
C7 C8 S2 119.4(3) . .
C10 C9 C8 121.9(4) . .
C10 C9 H9A 119.1 . .
C8 C9 H9A 119.1 . .
C9 C10 C11 116.7(4) . .
C9 C10 C26 123.3(4) . .
C11 C10 C26 120.0(4) . .
C12 C11 C10 122.0(4) . .
C12 C11 H11A 119.0 . .
C10 C11 H11A 119.0 . .
C11 C12 C7 122.3(4) . .
C11 C12 S3 118.6(3) . .
C7 C12 S3 119.1(3) . .
O3 C13 C14 123.3(4) . .
O3 C13 C18 122.4(4) . .
C14 C13 C18 114.2(4) . .
C15 C14 C13 123.3(4) . .
C15 C14 S3 117.4(3) . .
C13 C14 S3 119.3(3) . .
C14 C15 C16 121.8(4) . .
C14 C15 H15A 119.1 . .
C16 C15 H15A 119.1 . .
C17 C16 C15 116.2(4) . .
C17 C16 C27 122.9(5) . .
C15 C16 C27 120.8(4) . .
C18 C17 C16 122.3(4) . .
C18 C17 H17A 118.8 . .
C16 C17 H17A 118.8 . .
C17 C18 C13 121.8(4) . .
C17 C18 S4 118.7(3) . .
C13 C18 S4 119.5(3) . .
O4 C19 C24 122.3(4) . .
O4 C19 C20 123.0(4) . .
C24 C19 C20 114.7(4) . .
C21 C20 C19 121.9(4) . .
C21 C20 S4 118.6(4) . .
C19 C20 S4 119.5(3) . .
C20 C21 C22 122.7(4) . .
C20 C21 H21A 118.6 . .
C22 C21 H21A 118.6 . .
C21 C22 C23 115.5(4) . .
C21 C22 C28 124.6(4) . .
C23 C22 C28 119.9(4) . .
C24 C23 C22 122.3(4) . .
C24 C23 H23A 118.9 . .
C22 C23 H23A 118.9 . .
C23 C24 C19 122.7(4) . .
C23 C24 S1 117.4(4) . .
C19 C24 S1 119.7(3) . .
C31' C25 C4 111.6(7) . .
C29 C25 C4 113.1(5) . .
C29 C25 C30 110.9(6) . .
C4 C25 C30 106.8(5) . .
C29 C25 C31 109.6(6) . .
C4 C25 C31 112.2(5) . .
C30 C25 C31 103.8(6) . .
C31' C25 C29' 115.9(10) . .
C4 C25 C29' 107.6(6) . .
C31' C25 C30' 110.0(10) . .
C4 C25 C30' 111.6(6) . .
C29' C25 C30' 99.5(9) . .
C32 C26 C34 110.2(5) . .
C32 C26 C10 112.5(4) . .
C34 C26 C10 110.0(5) . .
C32 C26 C33 106.6(5) . .
C34 C26 C33 109.3(6) . .
C10 C26 C33 108.0(4) . .
C35 C27 C37 112.0(9) . .
C36' C27 C16 111.2(8) . .
C35 C27 C16 114.8(6) . .
C37 C27 C16 109.6(7) . .
C36' C27 C37' 108.5(10) . .
C16 C27 C37' 114.2(8) . .
C35 C27 C36 106.8(9) . .
C37 C27 C36 105.2(8) . .
C16 C27 C36 107.8(6) . .
C36' C27 C35' 110.3(10) . .
C16 C27 C35' 105.9(7) . .
C37' C27 C35' 106.7(11) . .
C22 C28 C38 109.3(4) . .
C22 C28 C40 109.7(5) . .
C38 C28 C40 108.7(5) . .
C22 C28 C39 111.9(4) . .
C38 C28 C39 107.7(5) . .
C40 C28 C39 109.6(5) . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C31 H31A 109.5 . .
C25 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C25 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C29' H29D 109.5 . .
C25 C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C25 C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
C25 C30' H30D 109.5 . .
C25 C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
C25 C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C25 C31' H31D 109.5 . .
C25 C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C25 C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
C26 C32 H32A 109.5 . .
C26 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C26 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C33 H33A 109.5 . .
C26 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C26 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C26 C34 H34A 109.5 . .
C26 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C26 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C27 C35 H35A 109.5 . .
C27 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C27 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C27 C36 H36A 109.5 . .
C27 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C27 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C27 C37 H37A 109.5 . .
C27 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C27 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C27 C35' H35D 109.5 . .
C27 C35' H35E 109.5 . .
H35D C35' H35E 109.5 . .
C27 C35' H35F 109.5 . .
H35D C35' H35F 109.5 . .
H35E C35' H35F 109.5 . .
C27 C36' H36D 109.5 . .
C27 C36' H36E 109.5 . .
H36D C36' H36E 109.5 . .
C27 C36' H36F 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
C27 C37' H37D 109.5 . .
C27 C37' H37E 109.5 . .
H37D C37' H37E 109.5 . .
C27 C37' H37F 109.5 . .
H37D C37' H37F 109.5 . .
H37E C37' H37F 109.5 . .
C28 C38 H38A 109.5 . .
C28 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C28 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C28 C39 H39A 109.5 . .
C28 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C28 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C28 C40 H40A 109.5 . .
C28 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C28 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O5 C41 C42 122.7(4) . .
O5 C41 C46 122.2(4) . .
C42 C41 C46 115.0(4) . .
C43 C42 C41 122.1(4) . .
C43 C42 S5 118.9(4) . .
C41 C42 S5 119.0(3) . .
C44 C43 C42 122.1(4) . .
C44 C43 H43A 119.0 . .
C42 C43 H43A 119.0 . .
C43 C44 C45 116.8(4) . .
C43 C44 C65 123.9(4) . .
C45 C44 C65 119.3(4) . .
C46 C45 C44 122.4(4) . .
C46 C45 H45A 118.8 . .
C44 C45 H45A 118.8 . .
C45 C46 C41 121.6(4) . .
C45 C46 S6 119.1(4) . .
C41 C46 S6 119.3(3) . .
O6 C47 C48 123.2(4) . .
O6 C47 C52 122.2(4) . .
C48 C47 C52 114.6(4) . .
C49 C48 C47 122.3(4) . .
C49 C48 S6 119.2(4) . .
C47 C48 S6 118.5(3) . .
C48 C49 C50 122.4(4) . .
C48 C49 H49A 118.8 . .
C50 C49 H49A 118.8 . .
C49 C50 C51 116.4(4) . .
C49 C50 C66 122.3(4) . .
C51 C50 C66 121.1(4) . .
C52 C51 C50 122.5(4) . .
C52 C51 H51A 118.8 . .
C50 C51 H51A 118.8 . .
C51 C52 C47 121.7(4) . .
C51 C52 S7 119.2(4) . .
C47 C52 S7 119.0(3) . .
O7 C53 C58 122.5(4) . .
O7 C53 C54 121.9(4) . .
C58 C53 C54 115.6(4) . .
C55 C54 C53 121.8(4) . .
C55 C54 S7 118.7(4) . .
C53 C54 S7 119.5(3) . .
C54 C55 C56 121.8(4) . .
C54 C55 H55A 119.1 . .
C56 C55 H55A 119.1 . .
C57 C56 C55 116.8(4) . .
C57 C56 C67 123.7(4) . .
C55 C56 C67 119.4(4) . .
C58 C57 C56 121.9(4) . .
C58 C57 H57A 119.0 . .
C56 C57 H57A 119.0 . .
C57 C58 C53 121.9(4) . .
C57 C58 S8 118.7(4) . .
C53 C58 S8 119.4(3) . .
O8 C59 C60 122.8(4) . .
O8 C59 C64 121.8(4) . .
C60 C59 C64 115.4(4) . .
C61 C60 C59 121.9(4) . .
C61 C60 S8 118.4(3) . .
C59 C60 S8 119.5(3) . .
C60 C61 C62 123.1(4) . .
C60 C61 H61A 118.5 . .
C62 C61 H61A 118.5 . .
C61 C62 C63 115.5(5) . .
C61 C62 C68 122.9(5) . .
C63 C62 C68 121.6(5) . .
C64 C63 C62 122.9(4) . .
C64 C63 H63A 118.6 . .
C62 C63 H63A 118.6 . .
C63 C64 C59 121.1(4) . .
C63 C64 S5 119.0(3) . .
C59 C64 S5 119.7(3) . .
C69 C65 C70 109.7(4) . .
C69 C65 C71 108.4(4) . .
C70 C65 C71 109.9(4) . .
C69 C65 C44 111.8(4) . .
C70 C65 C44 108.0(4) . .
C71 C65 C44 109.1(4) . .
C72 C66 C73 111.1(7) . .
C74' C66 C50 116.5(9) . .
C72 C66 C50 114.1(5) . .
C73 C66 C50 108.7(5) . .
C72 C66 C74 110.9(7) . .
C73 C66 C74 102.0(7) . .
C50 C66 C74 109.3(5) . .
C74' C66 C73' 111.5(13) . .
C50 C66 C73' 108.2(8) . .
C74' C66 C72' 113.8(13) . .
C50 C66 C72' 107.2(7) . .
C73' C66 C72' 98.1(12) . .
C77 C67 C75 108.5(4) . .
C77 C67 C56 111.6(4) . .
C75 C67 C56 108.8(4) . .
C77 C67 C76 109.9(4) . .
C75 C67 C76 109.8(4) . .
C56 C67 C76 108.2(4) . .
C79 C68 C80 114.0(6) . .
C79 C68 C62 112.7(5) . .
C80 C68 C62 112.1(5) . .
C79 C68 C78 102.9(6) . .
C80 C68 C78 105.6(6) . .
C62 C68 C78 108.8(6) . .
C65 C69 H69A 109.5 . .
C65 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C65 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C65 C70 H70A 109.5 . .
C65 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C65 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C65 C71 H71A 109.5 . .
C65 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C65 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C66 C72 H72A 109.5 . .
C66 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C66 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C66 C73 H73A 109.5 . .
C66 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C66 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C66 C74 H74A 109.5 . .
C66 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C66 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C66 C72' H72D 109.5 . .
C66 C72' H72E 109.5 . .
H72D C72' H72E 109.5 . .
C66 C72' H72F 109.5 . .
H72D C72' H72F 109.5 . .
H72E C72' H72F 109.5 . .
C66 C73' H73D 109.5 . .
C66 C73' H73E 109.5 . .
H73D C73' H73E 109.5 . .
C66 C73' H73F 109.5 . .
H73D C73' H73F 109.5 . .
H73E C73' H73F 109.5 . .
C66 C74' H74D 109.5 . .
C66 C74' H74E 109.5 . .
H74D C74' H74E 109.5 . .
C66 C74' H74F 109.5 . .
H74D C74' H74F 109.5 . .
H74E C74' H74F 109.5 . .
C67 C75 H75A 109.5 . .
C67 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C67 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C67 C76 H76A 109.5 . .
C67 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C67 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C67 C77 H77A 109.5 . .
C67 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C67 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C68 C78 H78A 109.5 . .
C68 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C68 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C68 C79 H79A 109.5 . .
C68 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C68 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C68 C80 H80A 109.5 . .
C68 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C68 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C83 N1 C82 126.9(8) . .
C83 N1 C81 117.7(8) . .
C82 N1 C81 115.1(8) . .
O9 C83 N1 122.1(10) . .
C86 N2 C85 138.7(17) . .
C86 N2 C84 107.9(16) . .
C85 N2 C84 113.4(16) . .
N2 C86 O10 112.8(15) . .
O11 C87 C88 110.4(14) . .
C87' O11' C88' 42.1(14) . .
O11' C87' C88' 109(2) . .
C87' C88' O11' 28.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.268(3) 2_655
Cd1 O4 2.268(3) .
Cd1 O1 2.283(3) 2_655
Cd1 O1 2.283(3) .
Cd1 S1 2.6779(11) .
Cd1 S1 2.6779(11) 2_655
Cd2 O4 2.231(3) 2_655
Cd2 O2 2.243(3) .
Cd2 O1 2.301(3) .
Cd2 O3 2.303(3) 2_655
Cd2 S2 2.6849(12) .
Cd2 S4 2.7188(12) 2_655
Cd3 O2 2.218(3) 2_655
Cd3 O2 2.218(3) .
Cd3 O3 2.312(3) .
Cd3 O3 2.313(3) 2_655
Cd3 S3 2.6690(11) 2_655
Cd3 S3 2.6690(11) .
Cd4 O8 2.232(3) .
Cd4 O6 2.247(3) 2_655
Cd4 O5 2.259(4) 2_655
Cd4 O5 2.290(4) .
Cd4 S5 2.6932(12) .
Cd4 S6 2.7216(12) 2_655
Cd5 O6 2.238(3) .
Cd5 O8 2.248(3) 2_655
Cd5 O7 2.253(4) .
Cd5 O7 2.302(4) 2_655
Cd5 S8 2.6746(13) 2_655
Cd5 S7 2.7165(12) .
S1 C2 1.788(5) .
S1 C24 1.795(5) .
S2 C6 1.780(5) .
S2 C8 1.789(4) .
S3 C14 1.794(5) .
S3 C12 1.796(4) .
S4 C18 1.789(4) .
S4 C20 1.798(5) .
S4 Cd2 2.7187(12) 2_655
S5 C64 1.788(4) .
S5 C42 1.791(5) .
S6 C46 1.788(5) .
S6 C48 1.808(5) .
S6 Cd4 2.7214(12) 2_655
S7 C54 1.789(5) .
S7 C52 1.803(5) .
S8 C58 1.785(5) .
S8 C60 1.794(4) .
S8 Cd5 2.6746(13) 2_655
O1 C1 1.297(5) .
O2 C7 1.305(5) .
O3 C13 1.306(5) .
O3 Cd2 2.303(3) 2_655
O4 C19 1.311(5) .
O4 Cd2 2.231(3) 2_655
O5 C41 1.295(6) .
O5 Cd4 2.259(4) 2_655
O6 C47 1.291(6) .
O6 Cd4 2.247(3) 2_655
O7 C53 1.302(6) .
O7 Cd5 2.302(4) 2_655
O8 C59 1.287(6) .
O8 Cd5 2.248(3) 2_655
C1 C6 1.425(7) .
C1 C2 1.427(6) .
C2 C3 1.379(6) .
C3 C4 1.407(7) .
C3 H3A 0.9300 .
C4 C5 1.390(7) .
C4 C25 1.531(6) .
C5 C6 1.397(6) .
C5 H5A 0.9300 .
C7 C8 1.410(6) .
C7 C12 1.423(6) .
C8 C9 1.397(6) .
C9 C10 1.384(7) .
C9 H9A 0.9300 .
C10 C11 1.403(7) .
C10 C26 1.532(7) .
C11 C12 1.376(6) .
C11 H11A 0.9300 .
C13 C14 1.410(6) .
C13 C18 1.426(6) .
C14 C15 1.377(6) .
C15 C16 1.400(7) .
C15 H15A 0.9300 .
C16 C17 1.394(7) .
C16 C27 1.528(7) .
C17 C18 1.391(6) .
C17 H17A 0.9300 .
C19 C24 1.412(6) .
C19 C20 1.416(6) .
C20 C21 1.384(6) .
C21 C22 1.394(7) .
C21 H21A 0.9300 .
C22 C23 1.407(7) .
C22 C28 1.515(7) .
C23 C24 1.371(6) .
C23 H23A 0.9300 .
C25 C31' 1.392(17) .
C25 C29 1.450(10) .
C25 C30 1.559(10) .
C25 C31 1.572(10) .
C25 C29' 1.590(17) .
C25 C30' 1.631(17) .
C26 C32 1.527(8) .
C26 C34 1.527(8) .
C26 C33 1.560(9) .
C27 C36' 1.477(19) .
C27 C35 1.490(14) .
C27 C37 1.511(17) .
C27 C37' 1.53(2) .
C27 C36 1.563(16) .
C27 C35' 1.61(2) .
C28 C38 1.523(8) .
C28 C40 1.529(8) .
C28 C39 1.534(7) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C29' H29D 0.9600 .
C29' H29E 0.9600 .
C29' H29F 0.9600 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31' H31D 0.9600 .
C31' H31E 0.9600 .
C31' H31F 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C35' H35D 0.9600 .
C35' H35E 0.9600 .
C35' H35F 0.9600 .
C36' H36D 0.9600 .
C36' H36E 0.9600 .
C36' H36F 0.9600 .
C37' H37D 0.9600 .
C37' H37E 0.9600 .
C37' H37F 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.412(7) .
C41 C46 1.423(7) .
C42 C43 1.380(6) .
C43 C44 1.380(6) .
C43 H43A 0.9300 .
C44 C45 1.395(7) .
C44 C65 1.541(6) .
C45 C46 1.372(6) .
C45 H45A 0.9300 .
C47 C48 1.413(6) .
C47 C52 1.427(6) .
C48 C49 1.369(6) .
C49 C50 1.386(7) .
C49 H49A 0.9300 .
C50 C51 1.387(7) .
C50 C66 1.552(7) .
C51 C52 1.372(6) .
C51 H51A 0.9300 .
C53 C58 1.406(7) .
C53 C54 1.418(6) .
C54 C55 1.374(6) .
C55 C56 1.402(7) .
C55 H55A 0.9300 .
C56 C57 1.388(6) .
C56 C67 1.541(6) .
C57 C58 1.384(6) .
C57 H57A 0.9300 .
C59 C60 1.411(6) .
C59 C64 1.414(6) .
C60 C61 1.373(7) .
C61 C62 1.386(7) .
C61 H61A 0.9300 .
C62 C63 1.394(7) .
C62 C68 1.538(8) .
C63 C64 1.388(7) .
C63 H63A 0.9300 .
C65 C69 1.530(7) .
C65 C70 1.537(7) .
C65 C71 1.538(7) .
C66 C74' 1.41(2) .
C66 C72 1.467(12) .
C66 C73 1.531(12) .
C66 C74 1.574(12) .
C66 C73' 1.60(2) .
C66 C72' 1.61(2) .
C67 C77 1.517(8) .
C67 C75 1.540(7) .
C67 C76 1.542(7) .
C68 C79 1.479(9) .
C68 C80 1.505(8) .
C68 C78 1.572(11) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C72' H72D 0.9600 .
C72' H72E 0.9600 .
C72' H72F 0.9600 .
C73' H73D 0.9600 .
C73' H73E 0.9600 .
C73' H73F 0.9600 .
C74' H74D 0.9600 .
C74' H74E 0.9600 .
C74' H74F 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
N1 C83 1.327(13) .
N1 C82 1.432(13) .
N1 C81 1.487(12) .
O9 C83 1.272(13) .
N2 C86 1.277(18) .
N2 C85 1.299(13) .
N2 C84 1.300(14) .
O10 C86 1.446(13) .
O11 C87 1.232(17) .
C87 C88 1.38(2) .
O11' C87' 0.97(2) .
O11' C88' 1.91(2) .
C87' C88' 1.36(2) .
