#------------------------------------------------------------------------------
#$Date: 2017-05-27 04:44:59 +0300 (Sat, 27 May 2017) $
#$Revision: 197011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/83/7228324.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_7228324
loop_
_publ_author_name
'Kowalkowska, Daria'
'Dołęga, Anna'
'Nedelko, Natalia'
'Hnatejko, Zbigniew'
'Ponikiewski, Łukasz'
'Matracka, Alicja'
'Ślawska-Waniewska, Anna'
'Strągowska, Alicja'
'Słowy, Klaudia'
'Gazda, Maria'
'Pladzyk, Agnieszka'
_publ_section_title
;
 Structural, spectral and magnetic properties of Ni(II), Co(II) and Cd(II)
 compounds with imidazole derivatives and silanethiolate ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00555E
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C30 H56 Cd N3 O6 S2 Si2), 2 (C H4 O)'
_chemical_formula_sum            'C62 H120 Cd2 N6 O14 S4 Si4'
_chemical_formula_weight         1639.03
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-12-11T23:22:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.161(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9772(18)
_cell_length_b                   9.0260(10)
_cell_length_c                   27.903(3)
_cell_measurement_reflns_used    21827
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.47
_cell_volume                     4408.7(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            98888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.081
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.9164
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         16638
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+6.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                15723
_reflns_number_total             16638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00555e2.cif
_cod_data_source_block           aplado_16_pl
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7228324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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 0.22816(2) 0.85346(4) 0.02823(2) 0.01827(10) Uani 1 1 d . . . . .
Cd2 Cd 0.72632(2) 1.12059(4) 0.03605(2) 0.01923(10) Uani 1 1 d . . . . .
S1 S 0.33118(8) 0.92431(17) 0.09852(5) 0.0270(3) Uani 1 1 d . . . . .
S2 S 0.22464(7) 0.62909(13) -0.02372(5) 0.0213(3) Uani 1 1 d . . . . .
S3 S 0.72217(8) 1.34665(14) -0.01567(5) 0.0223(3) Uani 1 1 d . . . . .
S4 S 0.82982(8) 1.05894(16) 0.10771(5) 0.0267(3) Uani 1 1 d . . . . .
Si1 Si 0.28355(8) 0.82498(16) 0.15170(5) 0.0212(3) Uani 1 1 d . . . . .
Si2 Si 0.12746(8) 0.63230(14) -0.08101(5) 0.0158(3) Uani 1 1 d . . . . .
Si3 Si 0.63127(8) 1.34078(15) -0.07695(5) 0.0172(3) Uani 1 1 d . . . . .
Si4 Si 0.78983(8) 1.19763(16) 0.15596(5) 0.0207(3) Uani 1 1 d . . . . .
O1 O 0.2242(2) 0.7008(4) 0.12299(13) 0.0274(8) Uani 1 1 d . . . . .
O2 O 0.2301(2) 0.9356(4) 0.17621(15) 0.0328(9) Uani 1 1 d . . . . .
O3 O 0.3462(2) 0.7630(5) 0.19792(14) 0.0322(9) Uani 1 1 d . . . . .
O4 O 0.1124(2) 0.8027(4) -0.10083(12) 0.0195(7) Uani 1 1 d . . . . .
O5 O 0.0490(2) 0.5836(4) -0.06518(12) 0.0199(7) Uani 1 1 d . . . . .
O6 O 0.1361(2) 0.5174(4) -0.12444(12) 0.0191(7) Uani 1 1 d . . . . .
O7 O 0.5483(2) 1.3856(4) -0.06609(13) 0.0220(7) Uani 1 1 d . . . . .
O8 O 0.6442(2) 1.4576(4) -0.11843(13) 0.0210(7) Uani 1 1 d . . . . .
O9 O 0.6207(2) 1.1707(4) -0.09721(12) 0.0191(7) Uani 1 1 d . . . . .
O10 O 0.7838(2) 1.1215(4) 0.20764(14) 0.0304(9) Uani 1 1 d . . . . .
O11 O 0.7075(2) 1.2604(4) 0.12510(13) 0.0289(9) Uani 1 1 d . . . . .
O12 O 0.8419(2) 1.3461(5) 0.17216(15) 0.0319(9) Uani 1 1 d . . . . .
N1 N 0.1131(2) 0.9337(5) 0.03475(15) 0.0217(9) Uani 1 1 d . . . . .
N2 N -0.0117(3) 0.9408(5) 0.02606(16) 0.0209(9) Uani 1 1 d . . . . .
N3 N -0.2611(3) 0.9491(5) -0.02460(17) 0.0217(9) Uani 1 1 d . . . . .
H3A H -0.251(4) 0.868(7) -0.012(2) 0.026 Uiso 1 1 d . U . . .
H3B H -0.307(4) 0.924(7) -0.041(2) 0.026 Uiso 1 1 d . U . . .
N4 N 0.6091(2) 1.0328(5) 0.03539(16) 0.0239(9) Uani 1 1 d . . . . .
N5 N 0.4840(2) 1.0267(5) 0.01971(16) 0.0217(9) Uani 1 1 d . . . . .
N6 N 0.2356(3) 1.0244(5) -0.03355(16) 0.0192(9) Uani 1 1 d . . . . .
H6A H 0.191(4) 1.029(7) -0.049(2) 0.023 Uiso 1 1 d . U . . .
H6B H 0.253(4) 1.119(7) -0.020(2) 0.023 Uiso 1 1 d . U . . .
C24 C 0.2466(3) 0.3618(6) -0.1193(2) 0.0309(13) Uani 1 1 d . . . . .
H24A H 0.2725 0.4013 -0.088 0.046 Uiso 1 1 calc R U . . .
H24B H 0.2835 0.3291 -0.137 0.046 Uiso 1 1 calc R U . . .
H24C H 0.2154 0.2795 -0.1143 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0162(4) 0.8985(8) -0.1163(2) 0.0417(16) Uani 1 1 d . . . . .
H15A H -0.0357 0.8073 -0.1064 0.063 Uiso 1 1 calc R U . . .
H15B H -0.0554 0.9467 -0.1404 0.063 Uiso 1 1 calc R U . . .
H15C H -0.0006 0.9619 -0.0882 0.063 Uiso 1 1 calc R U . . .
C16 C 0.0289(4) 0.7660(7) -0.1831(2) 0.0411(17) Uani 1 1 d . . . . .
H16A H 0.0721 0.7509 -0.1973 0.062 Uiso 1 1 calc R U . . .
H16B H -0.0117 0.8114 -0.2069 0.062 Uiso 1 1 calc R U . . .
H16C H 0.012 0.6724 -0.1732 0.062 Uiso 1 1 calc R U . . .
C2 C 0.0955(4) 0.7060(8) 0.1349(3) 0.054(2) Uani 1 1 d . . . . .
H2A H 0.1074 0.7891 0.1568 0.08 Uiso 1 1 calc R U . . .
H2B H 0.0563 0.6473 0.1439 0.08 Uiso 1 1 calc R U . . .
H2C H 0.078 0.7409 0.1018 0.08 Uiso 1 1 calc R U . . .
C3 C 0.1504(5) 0.4849(9) 0.1027(3) 0.055(2) Uani 1 1 d . . . . .
H3C H 0.1341 0.5222 0.0698 0.083 Uiso 1 1 calc R U . . .
H3D H 0.1111 0.4232 0.1103 0.083 Uiso 1 1 calc R U . . .
H3E H 0.1963 0.428 0.1054 0.083 Uiso 1 1 calc R U . . .
C1 C 0.1658(3) 0.6132(6) 0.13844(19) 0.0276(12) Uani 1 1 d . . . . .
C5 C 0.2473(4) 1.0451(7) 0.2145(2) 0.0370(15) Uani 1 1 d . . . . .
C6 C 0.3091(5) 1.1478(9) 0.2068(3) 0.061(2) Uani 1 1 d . . . . .
H6C H 0.356 1.0937 0.2103 0.091 Uiso 1 1 calc R U . . .
H6D H 0.3159 1.2258 0.2308 0.091 Uiso 1 1 calc R U . . .
H6E H 0.295 1.1898 0.1744 0.091 Uiso 1 1 calc R U . . .
C7 C 0.2670(6) 0.9725(9) 0.2642(3) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.2295 0.8985 0.2661 0.094 Uiso 1 1 calc R U . . .
H7B H 0.2678 1.0457 0.2892 0.094 Uiso 1 1 calc R U . . .
H7C H 0.3164 0.9269 0.269 0.094 Uiso 1 1 calc R U . . .
C8 C 0.1718(5) 1.1299(8) 0.2088(3) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.1596 1.1779 0.1773 0.086 Uiso 1 1 calc R U . . .
H8B H 0.1769 1.203 0.2343 0.086 Uiso 1 1 calc R U . . .
H8C H 0.1318 1.0619 0.2112 0.086 Uiso 1 1 calc R U . . .
C9 C 0.4173(4) 0.6828(8) 0.2046(2) 0.0412(15) Uani 1 1 d . . . . .
C10 C 0.4806(5) 0.7964(11) 0.2036(3) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.4705 0.8444 0.172 0.089 Uiso 1 1 calc R U . . .
H10B H 0.529 0.7467 0.2092 0.089 Uiso 1 1 calc R U . . .
H10C H 0.4817 0.869 0.2289 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4273(5) 0.6118(10) 0.2546(3) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.4301 0.6874 0.2791 0.095 Uiso 1 1 calc R U . . .
H11B H 0.4735 0.5546 0.2617 0.095 Uiso 1 1 calc R U . . .
H11C H 0.3845 0.5481 0.2548 0.095 Uiso 1 1 calc R U . . .
C12 C 0.4131(5) 0.5706(10) 0.1644(3) 0.064(2) Uani 1 1 d . . . . .
H12A H 0.3689 0.5091 0.1624 0.096 Uiso 1 1 calc R U . . .
H12B H 0.4583 0.5101 0.1715 0.096 Uiso 1 1 calc R U . . .
H12C H 0.4095 0.6207 0.1336 0.096 Uiso 1 1 calc R U . . .
C13 C 0.0516(3) 0.8665(6) -0.13836(18) 0.0222(11) Uani 1 1 d . . . . .
C14 C 0.0839(4) 1.0122(6) -0.1530(2) 0.0347(13) Uani 1 1 d . . . . .
H14A H 0.0913 1.0804 -0.1259 0.052 Uiso 1 1 calc R U . . .
H14B H 0.0487 1.0539 -0.1809 0.052 Uiso 1 1 calc R U . . .
H14C H 0.1319 0.9937 -0.1615 0.052 Uiso 1 1 calc R U . . .
C29 C -0.1310(3) 1.0345(5) -0.02652(19) 0.0201(10) Uani 1 1 d . . . . .
H29A H -0.1357 1.1189 -0.0059 0.024 Uiso 1 1 calc R U . . .
H29B H -0.0993 1.0641 -0.0488 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1952(5) 0.5575(8) 0.1905(2) 0.0459(17) Uani 1 1 d . . . . .
H4A H 0.2404 0.4993 0.1922 0.069 Uiso 1 1 calc R U . . .
H4B H 0.1567 0.4976 0.1999 0.069 Uiso 1 1 calc R U . . .
H4C H 0.2071 0.6403 0.2125 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0173(3) 0.4400(6) -0.05835(19) 0.0230(11) Uani 1 1 d . . . . .
C19 C -0.0273(3) 0.3862(6) -0.1085(2) 0.0318(12) Uani 1 1 d . . . . .
H19A H -0.0662 0.457 -0.1221 0.048 Uiso 1 1 calc R U . . .
H19B H -0.0505 0.2924 -0.1049 0.048 Uiso 1 1 calc R U . . .
H19C H 0.0069 0.3753 -0.1302 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0791(3) 0.3290(6) -0.0360(2) 0.0284(12) Uani 1 1 d . . . . .
H18A H 0.1123 0.3141 -0.0581 0.043 Uiso 1 1 calc R U . . .
H18B H 0.0559 0.2365 -0.0307 0.043 Uiso 1 1 calc R U . . .
H18C H 0.1081 0.3664 -0.0052 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0362(4) 0.4662(7) -0.0237(2) 0.0364(14) Uani 1 1 d . . . . .
H20A H -0.0071 0.5013 0.0075 0.055 Uiso 1 1 calc R U . . .
H20B H -0.061 0.3749 -0.0189 0.055 Uiso 1 1 calc R U . . .
H20C H -0.0739 0.5386 -0.0378 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1966(3) 0.4811(6) -0.14868(19) 0.0224(11) Uani 1 1 d . . . . .
C22 C 0.2432(4) 0.6173(6) -0.1546(2) 0.0332(13) Uani 1 1 d . . . . .
H22A H 0.2097 0.6948 -0.1702 0.05 Uiso 1 1 calc R U . . .
H22B H 0.2784 0.5931 -0.1747 0.05 Uiso 1 1 calc R U . . .
H22C H 0.271 0.6502 -0.1229 0.05 Uiso 1 1 calc R U . . .
C23 C 0.1567(4) 0.4183(7) -0.1985(2) 0.0324(13) Uani 1 1 d . . . . .
H23A H 0.1271 0.3333 -0.1938 0.049 Uiso 1 1 calc R U . . .
H23B H 0.1943 0.3896 -0.2163 0.049 Uiso 1 1 calc R U . . .
H23C H 0.1237 0.4923 -0.2168 0.049 Uiso 1 1 calc R U . . .
C25 C 0.0958(3) 1.0419(6) 0.06503(19) 0.0270(11) Uani 1 1 d . . . . .
H25 H 0.1312 1.1017 0.0858 0.032 Uiso 1 1 calc R U . . .
C26 C 0.0475(3) 0.8745(6) 0.01221(18) 0.0210(10) Uani 1 1 d . . . . .
H26 H 0.0425 0.7971 -0.0103 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0183(3) 1.0477(6) 0.0598(2) 0.0251(11) Uani 1 1 d . . . . .
H27 H -0.0086 1.1115 0.0759 0.03 Uiso 1 1 calc R U . . .
C28 C -0.0921(3) 0.9086(6) 0.0057(2) 0.0217(10) Uani 1 1 d . . . . .
H28A H -0.1176 0.8926 0.0324 0.026 Uiso 1 1 calc R U . . .
H28B H -0.0965 0.8183 -0.0136 0.026 Uiso 1 1 calc R U . . .
C30 C -0.2095(3) 0.9917(6) -0.05627(18) 0.0220(10) Uani 1 1 d . . . . .
H30A H -0.2314 1.0747 -0.0768 0.026 Uiso 1 1 calc R U . . .
H30B H -0.2046 0.9095 -0.0777 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5133(3) 1.5290(6) -0.0620(2) 0.0267(11) Uani 1 1 d . . . . .
C32 C 0.4557(4) 1.5016(7) -0.0309(3) 0.0387(15) Uani 1 1 d . . . . .
H32A H 0.4201 1.4267 -0.0461 0.058 Uiso 1 1 calc R U . . .
H32B H 0.4286 1.5916 -0.0281 0.058 Uiso 1 1 calc R U . . .
H32C H 0.4818 1.469 0.0013 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5721(4) 1.6426(6) -0.0377(2) 0.0329(13) Uani 1 1 d . . . . .
H33A H 0.5992 1.606 -0.0063 0.049 Uiso 1 1 calc R U . . .
H33B H 0.5468 1.7336 -0.0332 0.049 Uiso 1 1 calc R U . . .
H33C H 0.6075 1.6602 -0.0582 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4739(4) 1.5791(7) -0.1134(2) 0.0372(14) Uani 1 1 d . . . . .
H34A H 0.5116 1.5996 -0.132 0.056 Uiso 1 1 calc R U . . .
H34B H 0.4449 1.6672 -0.1113 0.056 Uiso 1 1 calc R U . . .
H34C H 0.4403 1.5024 -0.1294 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7079(3) 1.4937(6) -0.14034(19) 0.0240(11) Uani 1 1 d . . . . .
C36 C 0.6717(4) 1.5559(7) -0.1908(2) 0.0379(14) Uani 1 1 d . . . . .
H36A H 0.6418 1.4803 -0.2105 0.057 Uiso 1 1 calc R U . . .
H36B H 0.711 1.5889 -0.2065 0.057 Uiso 1 1 calc R U . . .
H36C H 0.6393 1.6379 -0.1873 0.057 Uiso 1 1 calc R U . . .
C37 C 0.7551(4) 1.3549(7) -0.1445(2) 0.0332(14) Uani 1 1 d . . . . .
H37A H 0.7753 1.3152 -0.1123 0.05 Uiso 1 1 calc R U . . .
H37B H 0.7963 1.3804 -0.1596 0.05 Uiso 1 1 calc R U . . .
H37C H 0.7231 1.2823 -0.1643 0.05 Uiso 1 1 calc R U . . .
C38 C 0.7563(4) 1.6101(6) -0.1088(2) 0.0320(13) Uani 1 1 d . . . . .
H38A H 0.725 1.6938 -0.1054 0.048 Uiso 1 1 calc R U . . .
H38B H 0.7964 1.641 -0.1242 0.048 Uiso 1 1 calc R U . . .
H38C H 0.7782 1.5695 -0.0769 0.048 Uiso 1 1 calc R U . . .
C39 C 0.5644(3) 1.1053(6) -0.13754(18) 0.0238(11) Uani 1 1 d . . . . .
C40 C 0.4946(4) 1.0631(8) -0.1184(2) 0.0362(14) Uani 1 1 d . . . . .
H40A H 0.5097 0.9991 -0.0904 0.054 Uiso 1 1 calc R U . . .
H40B H 0.4585 1.0126 -0.1438 0.054 Uiso 1 1 calc R U . . .
H40C H 0.4715 1.151 -0.109 0.054 Uiso 1 1 calc R U . . .
C41 C 0.5427(4) 1.2108(7) -0.1815(2) 0.0349(14) Uani 1 1 d . . . . .
H41A H 0.5194 1.2981 -0.1718 0.052 Uiso 1 1 calc R U . . .
H41B H 0.5074 1.1624 -0.2078 0.052 Uiso 1 1 calc R U . . .
H41C H 0.5878 1.238 -0.1924 0.052 Uiso 1 1 calc R U . . .
C42 C 0.6014(4) 0.9655(7) -0.1521(2) 0.0381(14) Uani 1 1 d . . . . .
H42A H 0.6482 0.991 -0.1612 0.057 Uiso 1 1 calc R U . . .
H42B H 0.5673 0.9193 -0.1795 0.057 Uiso 1 1 calc R U . . .
H42C H 0.6121 0.898 -0.1248 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7671(4) 0.9767(7) 0.2239(2) 0.0347(14) Uani 1 1 d . . . . .
C44 C 0.8386(6) 0.8853(10) 0.2328(3) 0.071(3) Uani 1 1 d . . . . .
H44A H 0.8497 0.8591 0.2018 0.107 Uiso 1 1 calc R U . . .
H44B H 0.8315 0.7968 0.2503 0.107 Uiso 1 1 calc R U . . .
H44C H 0.8803 0.9413 0.2519 0.107 Uiso 1 1 calc R U . . .
C45 C 0.7427(6) 1.0035(9) 0.2714(3) 0.064(3) Uani 1 1 d . . . . .
H45A H 0.7837 1.0496 0.2947 0.096 Uiso 1 1 calc R U . . .
H45B H 0.73 0.9108 0.2843 0.096 Uiso 1 1 calc R U . . .
H45C H 0.6988 1.0673 0.2653 0.096 Uiso 1 1 calc R U . . .
C46 C 0.7056(6) 0.9021(9) 0.1867(3) 0.065(2) Uani 1 1 d . . . . .
H46A H 0.6633 0.9687 0.1766 0.097 Uiso 1 1 calc R U . . .
H46B H 0.6889 0.8149 0.2009 0.097 Uiso 1 1 calc R U . . .
H46C H 0.7251 0.8749 0.1586 0.097 Uiso 1 1 calc R U . . .
C47 C 0.6521(4) 1.3612(6) 0.1378(2) 0.0309(13) Uani 1 1 d . . . . .
C51 C 0.9175(4) 1.3663(8) 0.2027(3) 0.0461(17) Uani 1 1 d . . . . .
C55 C 0.5457(3) 1.0938(6) 0.01066(19) 0.0221(10) Uani 1 1 d . . . . .
H55 H 0.5439 1.1739 -0.0105 0.027 Uiso 1 1 calc R U . . .
C56 C 0.5866(3) 0.9184(6) 0.0616(2) 0.0274(12) Uani 1 1 d . . . . .
H56 H 0.6195 0.8542 0.0824 0.033 Uiso 1 1 calc R U . . .
C57 C 0.5089(3) 0.9137(6) 0.0524(2) 0.0273(11) Uani 1 1 d . . . . .
H57 H 0.479 0.8479 0.0655 0.033 Uiso 1 1 calc R U . . .
C58 C 0.4045(3) 1.0633(6) -0.00353(19) 0.0216(11) Uani 1 1 d . . . . .
H58A H 0.4033 1.1532 -0.0227 0.026 Uiso 1 1 calc R U . . .
H58B H 0.3766 1.0818 0.0218 0.026 Uiso 1 1 calc R U . . .
C59 C 0.3655(3) 0.9392(5) -0.03682(19) 0.0219(10) Uani 1 1 d . . . . .
H59A H 0.397 0.912 -0.0594 0.026 Uiso 1 1 calc R U . . .
H59B H 0.361 0.853 -0.0169 0.026 Uiso 1 1 calc R U . . .
C60 C 0.2870(3) 0.9830(6) -0.06594(18) 0.0219(10) Uani 1 1 d . . . . .
H60A H 0.2917 1.0661 -0.0871 0.026 Uiso 1 1 calc R U . . .
H60B H 0.2647 0.9009 -0.0868 0.026 Uiso 1 1 calc R U . . .
C48A C 0.6857(9) 1.4546(19) 0.1825(5) 0.060(5) Uani 0.590(19) 1 d . . P A 1
C49A C 0.6186(8) 1.4533(15) 0.0928(5) 0.052(5) Uani 0.590(19) 1 d . . P A 1
C50A C 0.5885(8) 1.2534(15) 0.1471(7) 0.062(5) Uani 0.590(19) 1 d . . P A 1
C48B C 0.6545(14) 1.359(3) 0.1938(7) 0.065(8) Uani 0.410(19) 1 d . . P A 2
C49B C 0.6780(14) 1.518(2) 0.1232(10) 0.070(8) Uani 0.410(19) 1 d . . P A 2
C50B C 0.5754(11) 1.323(3) 0.1071(8) 0.066(9) Uani 0.410(19) 1 d . . P A 2
C52A C 0.9474(13) 1.251(3) 0.2402(10) 0.070(9) Uani 0.427(19) 1 d . . P B 3
C53A C 0.9737(10) 1.343(2) 0.1618(7) 0.056(6) Uani 0.427(19) 1 d . . P B 3
C54A C 0.9312(13) 1.518(2) 0.2169(11) 0.064(8) Uani 0.427(19) 1 d . . P B 3
C52B C 0.9669(9) 1.238(2) 0.2059(8) 0.081(7) Uani 0.573(19) 1 d . . P B 4
C53B C 0.8973(9) 1.396(2) 0.2566(4) 0.064(5) Uani 0.573(19) 1 d . . P B 4
C54B C 0.9428(12) 1.516(3) 0.1880(7) 0.086(8) Uani 0.573(19) 1 d . . P B 4
O13 O 0.2803(3) 0.3093(5) 0.01696(19) 0.0480(13) Uani 1 1 d . . . . .
H13 H 0.262(5) 0.386(10) -0.001(3) 0.072 Uiso 1 1 d . U . . .
C61 C 0.3319(4) 0.3515(7) 0.0606(2) 0.0397(15) Uani 1 1 d . . . . .
H61A H 0.3805 0.3741 0.0536 0.06 Uiso 1 1 calc R U . . .
H61B H 0.3377 0.2717 0.0839 0.06 Uiso 1 1 calc R U . . .
H61C H 0.3127 0.4374 0.0741 0.06 Uiso 1 1 calc R U . . .
O14 O 0.7747(4) 0.6655(5) 0.02851(19) 0.0593(16) Uani 1 1 d . . . . .
H14 H 0.750(6) 0.568(11) 0.015(4) 0.089 Uiso 1 1 d . U . . .
C62 C 0.8309(5) 0.6228(8) 0.0714(3) 0.058(2) Uani 1 1 d . . . . .
H62A H 0.8764 0.5907 0.0619 0.086 Uiso 1 1 calc R U . . .
H62B H 0.8113 0.5433 0.0878 0.086 Uiso 1 1 calc R U . . .
H62C H 0.8427 0.7059 0.0933 0.086 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 0 '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'
O O 0.0106 0.006 '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'
Si Si 0.0817 0.0704 '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
11 -2 28 0.102
-9 -1 -23 0.123
7 -23 12 0.198
-3 24 -1 0.176
6 4 -23 0.125
-6 -8 23 0.1
-1 -39 -4 0.18
0 15 2 0.183
3 8 -11 0.175
-5 14 23 0.196
3 -9 -14 0.195
-5 -22 16 0.161
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
N1 Cd1 N6 93.17(15) . .
N1 Cd1 S1 113.18(12) . .
N6 Cd1 S1 104.92(12) . .
N1 Cd1 S2 114.23(12) . .
N6 Cd1 S2 96.08(12) . .
S1 Cd1 S2 126.37(5) . .
N4 Cd2 N3 90.32(16) . 1_655
N4 Cd2 S4 117.40(12) . .
N3 Cd2 S4 104.93(13) 1_655 .
N4 Cd2 S3 112.32(12) . .
N3 Cd2 S3 96.77(12) 1_655 .
S4 Cd2 S3 124.93(5) . .
Si1 S1 Cd1 95.71(6) . .
Si2 S2 Cd1 110.02(6) . .
Si3 S3 Cd2 111.70(7) . .
Si4 S4 Cd2 94.63(6) . .
O3 Si1 O1 114.6(2) . .
O3 Si1 O2 104.3(2) . .
O1 Si1 O2 104.1(2) . .
O3 Si1 S1 113.31(18) . .
O1 Si1 S1 106.05(14) . .
O2 Si1 S1 114.28(17) . .
O6 Si2 O5 105.36(18) . .
O6 Si2 O4 112.55(18) . .
O5 Si2 O4 104.99(18) . .
O6 Si2 S2 110.89(15) . .
O5 Si2 S2 114.47(15) . .
O4 Si2 S2 108.52(14) . .
O8 Si3 O9 112.88(18) . .
O8 Si3 O7 104.81(19) . .
O9 Si3 O7 104.94(19) . .
O8 Si3 S3 110.92(15) . .
O9 Si3 S3 108.43(14) . .
O7 Si3 S3 114.80(15) . .
O10 Si4 O11 112.3(2) . .
O10 Si4 O12 104.5(2) . .
O11 Si4 O12 104.7(2) . .
O10 Si4 S4 115.00(16) . .
O11 Si4 S4 105.80(14) . .
O12 Si4 S4 114.21(17) . .
C1 O1 Si1 131.7(3) . .
C5 O2 Si1 133.0(4) . .
C9 O3 Si1 135.8(4) . .
C13 O4 Si2 131.0(3) . .
C17 O5 Si2 131.9(3) . .
C21 O6 Si2 134.7(3) . .
C31 O7 Si3 131.5(3) . .
C35 O8 Si3 134.5(3) . .
C39 O9 Si3 130.9(3) . .
C43 O10 Si4 136.6(4) . .
C47 O11 Si4 132.7(3) . .
C51 O12 Si4 132.0(4) . .
C26 N1 C25 106.3(4) . .
C26 N1 Cd1 125.0(3) . .
C25 N1 Cd1 128.5(4) . .
C26 N2 C27 107.2(4) . .
C26 N2 C28 125.2(4) . .
C27 N2 C28 127.5(4) . .
C30 N3 Cd2 116.1(3) . 1_455
C30 N3 H3A 113(4) . .
Cd2 N3 H3A 110(4) 1_455 .
C30 N3 H3B 114(4) . .
Cd2 N3 H3B 108(4) 1_455 .
H3A N3 H3B 94(6) . .
C55 N4 C56 105.6(4) . .
C55 N4 Cd2 123.9(3) . .
C56 N4 Cd2 130.4(4) . .
C55 N5 C57 107.6(5) . .
C55 N5 C58 125.5(4) . .
C57 N5 C58 126.8(4) . .
C60 N6 Cd1 115.6(3) . .
C60 N6 H6A 111(4) . .
Cd1 N6 H6A 102(4) . .
C60 N6 H6B 106(4) . .
Cd1 N6 H6B 112(3) . .
H6A N6 H6B 111(6) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3C 109.5 . .
C1 C3 H3D 109.5 . .
H3C C3 H3D 109.5 . .
C1 C3 H3E 109.5 . .
H3C C3 H3E 109.5 . .
H3D C3 H3E 109.5 . .
O1 C1 C2 109.3(5) . .
O1 C1 C3 104.9(4) . .
C2 C1 C3 111.0(6) . .
O1 C1 C4 110.3(5) . .
C2 C1 C4 110.6(6) . .
C3 C1 C4 110.5(5) . .
O2 C5 C7 110.6(5) . .
O2 C5 C6 111.0(5) . .
C7 C5 C6 112.0(7) . .
O2 C5 C8 103.3(6) . .
C7 C5 C8 109.4(6) . .
C6 C5 C8 110.1(6) . .
C5 C6 H6C 109.5 . .
C5 C6 H6D 109.5 . .
H6C C6 H6D 109.5 . .
C5 C6 H6E 109.5 . .
H6C C6 H6E 109.5 . .
H6D C6 H6E 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O3 C9 C12 110.4(6) . .
O3 C9 C11 104.4(6) . .
C12 C9 C11 112.3(7) . .
O3 C9 C10 107.5(6) . .
C12 C9 C10 110.3(7) . .
C11 C9 C10 111.7(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O4 C13 C15 109.1(4) . .
O4 C13 C16 111.9(4) . .
C15 C13 C16 110.9(5) . .
O4 C13 C14 105.3(4) . .
C15 C13 C14 109.5(5) . .
C16 C13 C14 109.9(5) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C30 C29 C28 112.3(4) . .
C30 C29 H29A 109.1 . .
C28 C29 H29A 109.1 . .
C30 C29 H29B 109.1 . .
C28 C29 H29B 109.1 . .
H29A C29 H29B 107.9 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O5 C17 C18 111.8(4) . .
O5 C17 C19 107.7(4) . .
C18 C17 C19 110.4(4) . .
O5 C17 C20 105.6(4) . .
C18 C17 C20 110.4(5) . .
C19 C17 C20 110.8(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 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 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 . .
O6 C21 C24 108.9(4) . .
O6 C21 C22 111.2(4) . .
C24 C21 C22 111.1(5) . .
O6 C21 C23 105.4(4) . .
C24 C21 C23 109.1(4) . .
C22 C21 C23 111.0(5) . .
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 . .
C27 C25 N1 109.2(5) . .
C27 C25 H25 125.4 . .
N1 C25 H25 125.4 . .
N1 C26 N2 111.2(4) . .
N1 C26 H26 124.4 . .
N2 C26 H26 124.4 . .
C25 C27 N2 106.1(4) . .
C25 C27 H27 126.9 . .
N2 C27 H27 126.9 . .
N2 C28 C29 111.3(4) . .
N2 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
N2 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108 . .
N3 C30 C29 111.9(4) . .
N3 C30 H30A 109.2 . .
C29 C30 H30A 109.2 . .
N3 C30 H30B 109.2 . .
C29 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
O7 C31 C34 108.0(4) . .
O7 C31 C32 105.3(4) . .
C34 C31 C32 111.0(5) . .
O7 C31 C33 111.4(4) . .
C34 C31 C33 110.4(5) . .
C32 C31 C33 110.6(5) . .
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 . .
O8 C35 C38 108.4(4) . .
O8 C35 C36 105.1(5) . .
C38 C35 C36 110.5(5) . .
O8 C35 C37 110.6(4) . .
C38 C35 C37 111.0(5) . .
C36 C35 C37 111.1(5) . .
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 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O9 C39 C40 108.3(4) . .
O9 C39 C42 105.9(4) . .
C40 C39 C42 109.4(5) . .
O9 C39 C41 111.9(4) . .
C40 C39 C41 110.9(5) . .
C42 C39 C41 110.4(5) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O10 C43 C46 111.4(5) . .
O10 C43 C44 108.6(6) . .
C46 C43 C44 109.7(7) . .
O10 C43 C45 104.8(5) . .
C46 C43 C45 111.5(7) . .
C44 C43 C45 110.7(6) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O11 C47 C50B 108.1(8) . .
O11 C47 C49A 108.0(6) . .
O11 C47 C48A 112.6(7) . .
C49A C47 C48A 112.8(10) . .
O11 C47 C48B 111.9(9) . .
C50B C47 C48B 112.6(14) . .
O11 C47 C50A 102.6(6) . .
C49A C47 C50A 108.1(10) . .
C48A C47 C50A 112.2(11) . .
O11 C47 C49B 104.0(9) . .
C50B C47 C49B 110.6(15) . .
C48B C47 C49B 109.4(16) . .
C54A C51 O12 111.4(10) . .
O12 C51 C52B 114.6(8) . .
C54A C51 C52A 117.5(17) . .
O12 C51 C52A 117.9(9) . .
O12 C51 C54B 104.7(9) . .
C52B C51 C54B 120.9(15) . .
O12 C51 C53B 100.7(7) . .
C52B C51 C53B 109.5(13) . .
C54B C51 C53B 104.0(11) . .
C54A C51 C53A 102.4(15) . .
O12 C51 C53A 102.3(8) . .
C52A C51 C53A 102.0(16) . .
N4 C55 N5 111.7(5) . .
N4 C55 H55 124.2 . .
N5 C55 H55 124.2 . .
C57 C56 N4 109.6(5) . .
C57 C56 H56 125.2 . .
N4 C56 H56 125.2 . .
C56 C57 N5 105.5(5) . .
C56 C57 H57 127.2 . .
N5 C57 H57 127.2 . .
N5 C58 C59 111.8(4) . .
N5 C58 H58A 109.3 . .
C59 C58 H58A 109.3 . .
N5 C58 H58B 109.3 . .
C59 C58 H58B 109.3 . .
H58A C58 H58B 107.9 . .
C60 C59 C58 112.3(4) . .
C60 C59 H59A 109.1 . .
C58 C59 H59A 109.1 . .
C60 C59 H59B 109.1 . .
C58 C59 H59B 109.1 . .
H59A C59 H59B 107.9 . .
N6 C60 C59 112.0(4) . .
N6 C60 H60A 109.2 . .
C59 C60 H60A 109.2 . .
N6 C60 H60B 109.2 . .
C59 C60 H60B 109.2 . .
H60A C60 H60B 107.9 . .
C61 O13 H13 112(6) . .
O13 C61 H61A 109.5 . .
O13 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
O13 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C62 O14 H14 104(6) . .
O14 C62 H62A 109.5 . .
O14 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O14 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.238(4) .
Cd1 N6 2.340(4) .
Cd1 S1 2.4560(14) .
Cd1 S2 2.4828(13) .
Cd2 N4 2.247(4) .
Cd2 N3 2.342(4) 1_655
Cd2 S4 2.4647(14) .
Cd2 S3 2.4906(13) .
S1 Si1 2.0779(18) .
S2 Si2 2.0824(19) .
S3 Si3 2.0795(19) .
S4 Si4 2.0826(18) .
Si1 O3 1.607(4) .
Si1 O1 1.627(4) .
Si1 O2 1.639(4) .
Si2 O6 1.629(3) .
Si2 O5 1.631(4) .
Si2 O4 1.636(3) .
Si3 O8 1.621(4) .
Si3 O9 1.632(3) .
Si3 O7 1.638(4) .
Si4 O10 1.623(4) .
Si4 O11 1.635(4) .
Si4 O12 1.638(4) .
O1 C1 1.455(6) .
O2 C5 1.437(7) .
O3 C9 1.444(7) .
O4 C13 1.450(6) .
O5 C17 1.446(6) .
O6 C21 1.442(6) .
O7 C31 1.456(6) .
O8 C35 1.454(6) .
O9 C39 1.456(6) .
O10 C43 1.438(7) .
O11 C47 1.451(6) .
O12 C51 1.441(8) .
N1 C26 1.317(7) .
N1 C25 1.372(7) .
N2 C26 1.352(6) .
N2 C27 1.370(7) .
N2 C28 1.456(7) .
N3 C30 1.471(6) .
N3 Cd2 2.342(4) 1_455
N3 H3A 0.81(7) .
N3 H3B 0.87(7) .
N4 C55 1.312(7) .
N4 C56 1.378(7) .
N5 C55 1.338(6) .
N5 C57 1.373(7) .
N5 C58 1.466(7) .
N6 C60 1.480(6) .
N6 H6A 0.81(7) .
N6 H6B 0.95(6) .
C24 C21 1.518(7) .
C24 H24A 0.96 .
C24 H24B 0.96 .
C24 H24C 0.96 .
C15 C13 1.513(8) .
C15 H15A 0.96 .
C15 H15B 0.96 .
C15 H15C 0.96 .
C16 C13 1.521(7) .
C16 H16A 0.96 .
C16 H16B 0.96 .
C16 H16C 0.96 .
C2 C1 1.500(9) .
C2 H2A 0.96 .
C2 H2B 0.96 .
C2 H2C 0.96 .
C3 C1 1.512(9) .
C3 H3C 0.96 .
C3 H3D 0.96 .
C3 H3E 0.96 .
C1 C4 1.515(8) .
C5 C7 1.500(9) .
C5 C6 1.501(10) .
C5 C8 1.534(10) .
C6 H6C 0.96 .
C6 H6D 0.96 .
C6 H6E 0.96 .
C7 H7A 0.96 .
C7 H7B 0.96 .
C7 H7C 0.96 .
C8 H8A 0.96 .
C8 H8B 0.96 .
C8 H8C 0.96 .
C9 C12 1.501(10) .
C9 C11 1.508(10) .
C9 C10 1.536(11) .
C10 H10A 0.96 .
C10 H10B 0.96 .
C10 H10C 0.96 .
C11 H11A 0.96 .
C11 H11B 0.96 .
C11 H11C 0.96 .
C12 H12A 0.96 .
C12 H12B 0.96 .
C12 H12C 0.96 .
C13 C14 1.531(7) .
C14 H14A 0.96 .
C14 H14B 0.96 .
C14 H14C 0.96 .
C29 C30 1.515(7) .
C29 C28 1.518(7) .
C29 H29A 0.97 .
C29 H29B 0.97 .
C4 H4A 0.96 .
C4 H4B 0.96 .
C4 H4C 0.96 .
C17 C18 1.520(8) .
C17 C19 1.526(7) .
C17 C20 1.530(7) .
C19 H19A 0.96 .
C19 H19B 0.96 .
C19 H19C 0.96 .
C18 H18A 0.96 .
C18 H18B 0.96 .
C18 H18C 0.96 .
C20 H20A 0.96 .
C20 H20B 0.96 .
C20 H20C 0.96 .
C21 C22 1.519(7) .
C21 C23 1.520(8) .
C22 H22A 0.96 .
C22 H22B 0.96 .
C22 H22C 0.96 .
C23 H23A 0.96 .
C23 H23B 0.96 .
C23 H23C 0.96 .
C25 C27 1.370(8) .
C25 H25 0.93 .
C26 H26 0.93 .
C27 H27 0.93 .
C28 H28A 0.97 .
C28 H28B 0.97 .
C30 H30A 0.97 .
C30 H30B 0.97 .
C31 C34 1.516(8) .
C31 C32 1.516(8) .
C31 C33 1.518(8) .
C32 H32A 0.96 .
C32 H32B 0.96 .
C32 H32C 0.96 .
C33 H33A 0.96 .
C33 H33B 0.96 .
C33 H33C 0.96 .
C34 H34A 0.96 .
C34 H34B 0.96 .
C34 H34C 0.96 .
C35 C38 1.511(7) .
C35 C36 1.518(8) .
C35 C37 1.531(8) .
C36 H36A 0.96 .
C36 H36B 0.96 .
C36 H36C 0.96 .
C37 H37A 0.96 .
C37 H37B 0.96 .
C37 H37C 0.96 .
C38 H38A 0.96 .
C38 H38B 0.96 .
C38 H38C 0.96 .
C39 C40 1.521(8) .
C39 C42 1.524(8) .
C39 C41 1.531(8) .
C40 H40A 0.96 .
C40 H40B 0.96 .
C40 H40C 0.96 .
C41 H41A 0.96 .
C41 H41B 0.96 .
C41 H41C 0.96 .
C42 H42A 0.96 .
C42 H42B 0.96 .
C42 H42C 0.96 .
C43 C46 1.494(10) .
C43 C44 1.500(10) .
C43 C45 1.506(9) .
C44 H44A 0.96 .
C44 H44B 0.96 .
C44 H44C 0.96 .
C45 H45A 0.96 .
C45 H45B 0.96 .
C45 H45C 0.96 .
C46 H46A 0.96 .
C46 H46B 0.96 .
C46 H46C 0.96 .
C47 C50B 1.49(2) .
C47 C49A 1.511(13) .
C47 C48A 1.514(13) .
C47 C48B 1.553(18) .
C47 C50A 1.567(14) .
C47 C49B 1.57(2) .
C51 C54A 1.427(19) .
C51 C52B 1.453(19) .
C51 C52A 1.489(19) .
C51 C54B 1.51(2) .
C51 C53B 1.648(15) .
C51 C53A 1.700(17) .
C55 H55 0.93 .
C56 C57 1.362(8) .
C56 H56 0.93 .
C57 H57 0.93 .
C58 C59 1.521(7) .
C58 H58A 0.97 .
C58 H58B 0.97 .
C59 C60 1.512(7) .
C59 H59A 0.97 .
C59 H59B 0.97 .
C60 H60A 0.97 .
C60 H60B 0.97 .
O13 C61 1.404(8) .
O13 H13 0.87(9) .
C61 H61A 0.96 .
C61 H61B 0.96 .
C61 H61C 0.96 .
O14 C62 1.433(9) .
O14 H14 1.02(10) .
C62 H62A 0.96 .
C62 H62B 0.96 .
C62 H62C 0.96 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13 S2 0.87(9) 2.34(9) 3.179(5) 160(8) .
N6 H6B O13 0.95(6) 2.01(6) 2.955(6) 170(5) 1_565
N3 H3A O14 0.81(7) 2.15(7) 2.954(7) 173(6) 1_455
O14 H14 S3 1.02(10) 2.19(10) 3.188(5) 167(8) 1_545
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
O3 Si1 O1 C1 65.4(5) .
O2 Si1 O1 C1 -48.0(5) .
S1 Si1 O1 C1 -168.9(4) .
O3 Si1 O2 C5 42.9(5) .
O1 Si1 O2 C5 163.4(5) .
S1 Si1 O2 C5 -81.4(5) .
O1 Si1 O3 C9 79.3(6) .
O2 Si1 O3 C9 -167.5(6) .
S1 Si1 O3 C9 -42.6(7) .
O6 Si2 O4 C13 59.6(4) .
O5 Si2 O4 C13 -54.4(4) .
S2 Si2 O4 C13 -177.3(4) .
O6 Si2 O5 C17 40.9(5) .
O4 Si2 O5 C17 159.9(4) .
S2 Si2 O5 C17 -81.2(4) .
O5 Si2 O6 C21 -167.6(4) .
O4 Si2 O6 C21 78.5(5) .
S2 Si2 O6 C21 -43.2(5) .
O8 Si3 O7 C31 -39.6(5) .
O9 Si3 O7 C31 -158.8(4) .
S3 Si3 O7 C31 82.3(4) .
O9 Si3 O8 C35 -75.3(5) .
O7 Si3 O8 C35 171.1(4) .
S3 Si3 O8 C35 46.7(5) .
O8 Si3 O9 C39 -59.3(4) .
O7 Si3 O9 C39 54.2(4) .
S3 Si3 O9 C39 177.3(4) .
O11 Si4 O10 C43 87.9(6) .
O12 Si4 O10 C43 -159.2(6) .
S4 Si4 O10 C43 -33.2(6) .
O10 Si4 O11 C47 54.3(6) .
O12 Si4 O11 C47 -58.5(5) .
S4 Si4 O11 C47 -179.5(5) .
O10 Si4 O12 C51 56.7(6) .
O11 Si4 O12 C51 174.9(5) .
S4 Si4 O12 C51 -69.8(6) .
Si1 O1 C1 C2 79.9(6) .
Si1 O1 C1 C3 -160.9(5) .
Si1 O1 C1 C4 -41.9(7) .
Si1 O2 C5 C7 -76.6(7) .
Si1 O2 C5 C6 48.5(8) .
Si1 O2 C5 C8 166.5(5) .
Si1 O3 C9 C12 -37.0(10) .
Si1 O3 C9 C11 -157.9(6) .
Si1 O3 C9 C10 83.4(7) .
Si2 O4 C13 C15 83.0(5) .
Si2 O4 C13 C16 -40.1(6) .
Si2 O4 C13 C14 -159.4(4) .
Si2 O5 C17 C18 36.4(6) .
Si2 O5 C17 C19 -85.1(5) .
Si2 O5 C17 C20 156.5(4) .
Si2 O6 C21 C24 87.1(5) .
Si2 O6 C21 C22 -35.6(7) .
Si2 O6 C21 C23 -155.9(4) .
C26 N1 C25 C27 -0.8(6) .
Cd1 N1 C25 C27 -175.4(4) .
C25 N1 C26 N2 0.8(6) .
Cd1 N1 C26 N2 175.7(3) .
C27 N2 C26 N1 -0.6(6) .
C28 N2 C26 N1 175.7(4) .
N1 C25 C27 N2 0.4(6) .
C26 N2 C27 C25 0.1(6) .
C28 N2 C27 C25 -176.1(5) .
C26 N2 C28 C29 -108.3(5) .
C27 N2 C28 C29 67.3(6) .
C30 C29 C28 N2 168.3(4) .
Cd2 N3 C30 C29 53.4(5) 1_455
C28 C29 C30 N3 60.3(5) .
Si3 O7 C31 C34 85.4(6) .
Si3 O7 C31 C32 -156.0(4) .
Si3 O7 C31 C33 -36.1(6) .
Si3 O8 C35 C38 -87.7(5) .
Si3 O8 C35 C36 154.1(4) .
Si3 O8 C35 C37 34.1(7) .
Si3 O9 C39 C40 -85.8(5) .
Si3 O9 C39 C42 156.9(4) .
Si3 O9 C39 C41 36.7(6) .
Si4 O10 C43 C46 -38.0(9) .
Si4 O10 C43 C44 82.9(8) .
Si4 O10 C43 C45 -158.7(6) .
Si4 O11 C47 C50B -152.6(13) .
Si4 O11 C47 C49A 143.3(8) .
Si4 O11 C47 C48A 18.2(12) .
Si4 O11 C47 C48B -28.1(15) .
Si4 O11 C47 C50A -102.6(9) .
Si4 O11 C47 C49B 89.9(12) .
Si4 O12 C51 C54A -164.4(15) .
Si4 O12 C51 C52B 25.0(15) .
Si4 O12 C51 C52A -24.0(18) .
Si4 O12 C51 C54B 159.8(10) .
Si4 O12 C51 C53B -92.4(8) .
Si4 O12 C51 C53A 86.8(9) .
C56 N4 C55 N5 0.6(6) .
Cd2 N4 C55 N5 -175.0(3) .
C57 N5 C55 N4 -0.3(6) .
C58 N5 C55 N4 -177.2(5) .
C55 N4 C56 C57 -0.7(6) .
Cd2 N4 C56 C57 174.6(4) .
N4 C56 C57 N5 0.5(6) .
C55 N5 C57 C56 -0.1(6) .
C58 N5 C57 C56 176.7(5) .
C55 N5 C58 C59 112.5(5) .
C57 N5 C58 C59 -63.8(7) .
N5 C58 C59 C60 -172.7(4) .
Cd1 N6 C60 C59 -51.0(5) .
C58 C59 C60 N6 -59.5(5) .
