#------------------------------------------------------------------------------
#$Date: 2019-09-05 10:02:41 +0300 (Thu, 05 Sep 2019) $
#$Revision: 217998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/36/7233661.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_7233661
loop_
_publ_author_name
'Jian-Bing Jiang'
'Peng Huo'
'Peng Wang'
'Yin-Yin Wu'
'Guo-Qing Bian'
'Qin-Yu Zhu'
'Jie Dai'
_publ_section_title
;
 Synthesis and photocurrent responsive properties of CdS/Se clusters
 integrated with methylviologen
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2528
_journal_page_last               2533
_journal_paper_doi               10.1039/C3TC32093F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C156 H134 Br4 Cd17 N2 S24 Se4'
_chemical_formula_weight         5352.75
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   27.3772(3)
_cell_length_b                   27.3772(3)
_cell_length_c                   87.5257(10)
_cell_measurement_reflns_used    49349
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.5103
_cell_measurement_theta_min      3.0509
_cell_volume                     56812.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -104
_diffrn_reflns_number            172651
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    3.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             28080
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         11117
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1391P)²+1252.5734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2598
_reflns_number_gt                6568
_reflns_number_total             11117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-2528-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7233661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C19 C -0.0625(4) 0.0515(4) 0.20289(12) 0.065(3) Uani 1 1 d . . .
C23 C -0.0524(6) 0.1131(6) 0.22404(14) 0.105(5) Uani 1 1 d . . .
C24 C -0.0507(5) 0.1034(5) 0.20816(14) 0.087(4) Uani 1 1 d . . .
C22 C -0.0627(7) 0.0703(8) 0.23411(14) 0.132(7) Uani 1 1 d . . .
C20 C -0.0738(5) 0.0066(6) 0.21306(15) 0.099(4) Uani 1 1 d . . .
C21 C -0.0707(6) 0.0205(6) 0.22897(15) 0.115(5) Uani 1 1 d . . .
C7 C 0.27394(12) 0.27434(13) 0.14846(5) 0.165(4) Uani 1 1 d GU . .
C8 C 0.26249(13) 0.30117(14) 0.13667(5) 0.196(5) Uani 1 1 d GU . .
C9 C 0.30644(14) 0.34277(14) 0.12814(5) 0.224(6) Uani 1 1 d GU . .
C10 C 0.36185(14) 0.35754(15) 0.13140(5) 0.228(6) Uani 1 1 d GU . .
C11 C 0.37330(12) 0.33072(15) 0.14319(5) 0.208(6) Uani 1 1 d GU . .
C12 C 0.32934(12) 0.28912(15) 0.15172(5) 0.188(5) Uani 1 1 d GU . .
C31 C 0.22817(17) 0.18834(18) 0.10302(5) 0.215(6) Uani 1 1 d GU . .
C32 C 0.23497(19) 0.2097(2) 0.08828(4) 0.258(7) Uani 1 1 d GU . .
C33 C 0.2887(2) 0.2419(2) 0.08219(5) 0.282(7) Uani 1 1 d GU . .
C34 C 0.33572(19) 0.2528(2) 0.09082(5) 0.280(7) Uani 1 1 d GU . .
C35 C 0.32892(16) 0.23143(19) 0.10556(5) 0.270(7) Uani 1 1 d GU . .
C36 C 0.27515(16) 0.19920(17) 0.11166(5) 0.246(7) Uani 1 1 d GU . .
C44 C 0.1490(3) 0.0578(3) 0.05140(5) 0.245(6) Uani 1 1 d GU . .
C45 C 0.1989(3) 0.0702(3) 0.04401(5) 0.259(6) Uani 1 1 d GU . .
C46 C 0.2458(3) 0.1238(3) 0.04517(5) 0.271(6) Uani 1 1 d GU . .
C47 C 0.2429(3) 0.1651(3) 0.05373(5) 0.266(7) Uani 1 1 d GU . .
C48 C 0.1931(3) 0.1527(3) 0.06113(5) 0.229(6) Uani 1 1 d GU . .
C43 C 0.1461(3) 0.0990(3) 0.05996(5) 0.193(5) Uani 1 1 d GU . .
C15 C 0.0393(2) 0.3641(2) 0.12268(8) 0.205(5) Uani 1 1 d GU . .
C16 C 0.0333(2) 0.3833(2) 0.13688(8) 0.216(5) Uani 1 1 d GU . .
C17 C 0.0461(2) 0.3638(2) 0.15010(7) 0.198(5) Uani 1 1 d GU . .
C18 C 0.06501(18) 0.3253(2) 0.14911(7) 0.196(5) Uani 1 1 d GU . .
C13 C 0.07100(17) 0.3062(2) 0.13491(6) 0.187(5) Uani 1 1 d GU . .
C14 C 0.0581(2) 0.3256(2) 0.12169(7) 0.207(5) Uani 1 1 d GU . .
C2 C 0.0893(2) 0.2319(2) 0.21172(5) 0.122(4) Uani 1 1 d GU . .
C3 C 0.1163(2) 0.2396(3) 0.22571(5) 0.152(5) Uani 1 1 d GU . .
C4 C 0.1640(2) 0.2343(2) 0.22677(5) 0.156(5) Uani 1 1 d GU . .
C5 C 0.1848(2) 0.2212(2) 0.21386(4) 0.146(5) Uani 1 1 d GU . .
C6 C 0.15783(18) 0.21356(19) 0.19987(5) 0.111(4) Uani 1 1 d GU . .
C1 C 0.11006(18) 0.2189(2) 0.19881(5) 0.100(3) Uani 1 1 d GU . .
C25 C 0.26868(17) 0.10380(16) 0.14364(6) 0.080(3) Uani 1 1 d GU . .
C28 C 0.38498(17) 0.1587(2) 0.13973(6) 0.109(3) Uani 1 1 d GU . .
C26 C 0.30116(19) 0.07673(18) 0.14731(6) 0.075(4) Uani 0.469(5) 1 d PGU A 1
C27 C 0.35566(19) 0.1015(2) 0.14561(7) 0.090(5) Uani 0.469(5) 1 d PGU A 1
C29 C 0.35377(15) 0.18321(18) 0.13321(6) 0.109(5) Uani 0.469(5) 1 d PGU A 1
C30 C 0.29946(15) 0.15688(16) 0.13649(5) 0.096(5) Uani 0.469(5) 1 d PGU A 1
C26B C 0.29142(19) 0.07824(18) 0.13196(6) 0.106(5) Uani 0.531(5) 1 d PGU A 2
C27B C 0.35132(19) 0.1053(2) 0.13048(6) 0.113(5) Uani 0.531(5) 1 d PGU A 2
C29B C 0.36696(15) 0.17842(19) 0.14954(6) 0.111(6) Uani 0.531(5) 1 d PGU A 2
C30B C 0.30517(15) 0.15070(16) 0.15285(5) 0.099(5) Uani 0.531(5) 1 d PGU A 2
C39 C -0.0618(2) 0.2128(3) 0.07583(7) 0.362(5) Uani 1 1 d GU . .
C41 C -0.0612(2) 0.2419(3) 0.10181(8) 0.353(5) Uani 1 1 d GU . .
C42 C -0.03504(18) 0.2120(3) 0.10644(7) 0.343(5) Uani 1 1 d GU . .
C37 C -0.02226(19) 0.1825(3) 0.09576(7) 0.338(4) Uani 1 1 d GU . .
C38 C -0.0356(2) 0.1829(3) 0.08045(7) 0.356(5) Uani 1 1 d GU . .
C40 C -0.0745(2) 0.2423(3) 0.08651(8) 0.349(5) Uani 1 1 d GU . .
Br2 Br 0.0000 0.0000 0.03111(7) 0.335(5) Uani 1 3 d S A .
Cd1 Cd 0.14570(3) 0.26389(3) 0.161128(10) 0.0682(2) Uani 1 1 d . . .
Cd2 Cd 0.03873(3) 0.10051(3) 0.175548(8) 0.05261(18) Uani 1 1 d . . .
Cd3 Cd 0.16534(2) 0.13987(3) 0.140524(9) 0.0589(2) Uani 1 1 d . . .
Cd4 Cd 0.01905(3) 0.16058(3) 0.131187(9) 0.0577(2) Uani 1 1 d . . .
Cd5 Cd 0.0000 0.0000 0.136315(12) 0.0454(3) Uani 1 3 d S . .
Cd6 Cd 0.10519(3) 0.06852(3) 0.098138(9) 0.0664(2) Uani 1 1 d . . .
Cd7 Cd 0.0000 0.0000 0.059665(18) 0.0926(5) Uani 1 3 d S . .
S1 S 0.07156(10) 0.20281(10) 0.18140(3) 0.0642(7) Uani 1 1 d . A .
S6 S 0.16000(11) 0.16069(11) 0.11233(3) 0.0737(9) Uani 1 1 d . A .
S2 S 0.21259(10) 0.22495(11) 0.15792(4) 0.0761(9) Uani 1 1 d . A .
S7 S 0.00475(12) 0.14068(12) 0.10277(3) 0.0801(9) Uani 1 1 d U A .
S8 S 0.09066(16) 0.08322(17) 0.07033(4) 0.1102(14) Uani 1 1 d U A .
S3 S 0.09525(13) 0.26037(11) 0.13624(4) 0.1040(12) Uani 1 1 d . A .
S4 S -0.06450(9) 0.04117(9) 0.18285(3) 0.0551(6) Uani 1 1 d . A .
S5 S 0.19567(9) 0.06915(10) 0.14756(3) 0.0648(7) Uani 1 1 d . . .
Se1 Se 0.05778(3) 0.10295(3) 0.145951(10) 0.0426(2) Uani 1 1 d . A .
Se2 Se 0.0000 0.0000 0.106606(18) 0.0511(4) Uani 1 3 d S . .
Br1 Br 0.20760(15) 0.37547(12) 0.16899(4) 0.1074(13) Uani 0.469(5) 1 d P A 1
Br1B Br 0.19856(15) 0.36584(13) 0.17180(6) 0.1336(17) Uani 0.531(5) 1 d P A 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'
Br Br -0.2901 2.4595 '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'
Se Se -0.0929 2.2259 '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'
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
C24 C19 C20 121.5(11) . .
C24 C19 S4 118.1(9) . .
C20 C19 S4 120.3(9) . .
C22 C23 C24 118.5(13) . .
C19 C24 C23 120.8(12) . .
C21 C22 C23 120.6(12) . .
C19 C20 C21 114.8(13) . .
C22 C21 C20 123.4(14) . .
C8 C7 C12 120.0 . .
C8 C7 S2 112.12(16) . .
C12 C7 S2 127.86(16) . .
C9 C8 C7 120.0 . .
C10 C9 C8 120.0 . .
C9 C10 C11 120.0 . .
C12 C11 C10 120.0 . .
C11 C12 C7 120.0 . .
C36 C31 C32 120.0 . .
C36 C31 S6 119.50(16) . .
C32 C31 S6 118.99(16) . .
C33 C32 C31 120.0 . .
C32 C33 C34 120.0 . .
C33 C34 C35 120.0 . .
C34 C35 C36 120.0 . .
C35 C36 C31 120.0 . .
C43 C44 C45 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C47 120.0 . .
C48 C47 C46 120.0 . .
C43 C48 C47 120.0 . .
C44 C43 C48 120.0 . .
C44 C43 S8 120.5(2) . .
C48 C43 S8 119.1(2) . .
C16 C15 C14 120.0 . .
C15 C16 C17 120.0 . .
C16 C17 C18 120.0 . .
C13 C18 C17 120.0 . .
C18 C13 C14 120.0 . .
C18 C13 S3 112.4(2) . .
C14 C13 S3 127.5(2) . .
C13 C14 C15 120.0 . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C1 C6 C5 120.0 . .
C6 C1 C2 120.0 . .
C6 C1 S1 120.26(15) . .
C2 C1 S1 119.49(15) . .
C30 C25 C30B 62.1 . .
C30 C25 C26 115.0 . .
C30B C25 C26 90.1 . .
C30 C25 C26B 90.3 . .
C30B C25 C26B 121.9 . .
C26 C25 C26B 54.7 . .
C30 C25 S5 124.93(15) . .
C30B C25 S5 118.15(16) . .
C26 C25 S5 120.08(15) . .
C26B C25 S5 119.49(16) . .
C29B C28 C29 67.3 . .
C29B C28 C27 95.7 . .
C29 C28 C27 120.4 . .
C29B C28 C27B 127.4 . .
C29 C28 C27B 91.3 . .
C27 C28 C27B 53.6 . .
C27 C26 C25 122.9 . .
C26 C27 C28 118.4 . .
C30 C29 C28 115.3 . .
C29 C30 C25 126.1 . .
C27B C26B C25 116.5 . .
C26B C27B C28 116.0 . .
C28 C29B C30B 120.5 . .
C25 C30B C29B 117.1 . .
C38 C39 C40 120.0 . .
C40 C41 C42 120.0 . .
C37 C42 C41 120.0 . .
C42 C37 C38 120.0 . .
C42 C37 S7 117.0(2) . .
C38 C37 S7 122.7(2) . .
C39 C38 C37 120.0 . .
C41 C40 C39 120.0 . .
S2 Cd1 S3 112.17(12) . .
S2 Cd1 S1 107.50(9) . .
S3 Cd1 S1 109.05(10) . .
S2 Cd1 Br1B 111.00(11) . .
S3 Cd1 Br1B 110.38(13) . .
S1 Cd1 Br1B 106.53(13) . .
S2 Cd1 Br1 108.69(11) . .
S3 Cd1 Br1 106.12(11) . .
S1 Cd1 Br1 113.40(10) . .
Br1B Cd1 Br1 6.96(16) . .
S1 Cd2 S4 108.86(9) . .
S1 Cd2 S4 116.72(8) . 3
S4 Cd2 S4 118.24(11) . 3
S1 Cd2 Se1 102.40(7) . .
S4 Cd2 Se1 113.99(6) . .
S4 Cd2 Se1 94.85(6) 3 .
S2 Cd3 S5 110.19(9) . .
S2 Cd3 S6 115.85(10) . .
S5 Cd3 S6 118.84(10) . .
S2 Cd3 Se1 101.74(7) . .
S5 Cd3 Se1 113.16(6) . .
S6 Cd3 Se1 94.72(7) . .
S3 Cd4 S7 111.19(11) . .
S3 Cd4 S5 114.73(12) . 2
S7 Cd4 S5 117.17(10) . 2
S3 Cd4 Se1 101.57(8) . .
S7 Cd4 Se1 114.67(9) . .
S5 Cd4 Se1 95.53(6) 2 .
Se1 Cd5 Se1 109.92(3) 3 .
Se1 Cd5 Se1 109.92(3) 3 2
Se1 Cd5 Se1 109.92(3) . 2
Se1 Cd5 Se2 109.02(3) 3 .
Se1 Cd5 Se2 109.02(3) . .
Se1 Cd5 Se2 109.02(3) 2 .
S6 Cd6 S8 112.12(12) . .
S6 Cd6 S7 116.10(11) . 3
S8 Cd6 S7 114.54(13) . 3
S6 Cd6 Se2 117.67(8) . .
S8 Cd6 Se2 100.42(9) . .
S7 Cd6 Se2 93.88(8) 3 .
Br2 Cd7 S8 111.36(8) . 3
Br2 Cd7 S8 111.36(8) . .
S8 Cd7 S8 107.51(9) 3 .
Br2 Cd7 S8 111.36(8) . 2
S8 Cd7 S8 107.51(9) 3 2
S8 Cd7 S8 107.51(9) . 2
C1 S1 Cd2 106.6(2) . .
C1 S1 Cd1 104.58(16) . .
Cd2 S1 Cd1 107.87(10) . .
C31 S6 Cd6 99.73(18) . .
C31 S6 Cd3 111.39(19) . .
Cd6 S6 Cd3 108.92(10) . .
C7 S2 Cd3 106.13(19) . .
C7 S2 Cd1 109.93(19) . .
Cd3 S2 Cd1 107.89(10) . .
C37 S7 Cd4 105.9(2) . .
C37 S7 Cd6 108.5(2) . 2
Cd4 S7 Cd6 110.16(11) . 2
C43 S8 Cd6 112.2(3) . .
C43 S8 Cd7 113.1(2) . .
Cd6 S8 Cd7 111.62(13) . .
C13 S3 Cd4 112.0(2) . .
C13 S3 Cd1 115.8(3) . .
Cd4 S3 Cd1 109.29(12) . .
C19 S4 Cd2 102.2(3) . .
C19 S4 Cd2 112.8(3) . 2
Cd2 S4 Cd2 109.55(10) . 2
C25 S5 Cd3 104.93(17) . .
C25 S5 Cd4 111.46(19) . 3
Cd3 S5 Cd4 109.24(10) . 3
Cd5 Se1 Cd3 108.45(4) . .
Cd5 Se1 Cd2 106.69(4) . .
Cd3 Se1 Cd2 110.85(4) . .
Cd5 Se1 Cd4 106.38(3) . .
Cd3 Se1 Cd4 112.87(3) . .
Cd2 Se1 Cd4 111.27(4) . .
Cd5 Se2 Cd6 106.32(4) . 3
Cd5 Se2 Cd6 106.32(4) . .
Cd6 Se2 Cd6 112.43(3) 3 .
Cd5 Se2 Cd6 106.32(4) . 2
Cd6 Se2 Cd6 112.43(3) 3 2
Cd6 Se2 Cd6 112.43(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C19 C24 1.368(16) .
C19 C20 1.422(17) .
C19 S4 1.773(10) .
C23 C22 1.38(2) .
C23 C24 1.421(17) .
C22 C21 1.35(2) .
C20 C21 1.435(18) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C7 S2 1.750(4) .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C31 C36 1.3901 .
C31 C32 1.3901 .
C31 S6 1.819(5) .
C32 C33 1.3899 .
C33 C34 1.3899 .
C34 C35 1.3899 .
C35 C36 1.3899 .
C44 C43 1.3899 .
C44 C45 1.3901 .
C45 C46 1.3899 .
C46 C47 1.3902 .
C47 C48 1.3901 .
C48 C43 1.3900 .
C43 S8 1.632(7) .
C15 C16 1.3900 .
C15 C14 1.3901 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C13 1.3899 .
C13 C14 1.3901 .
C13 S3 1.692(5) .
C2 C1 1.3900 .
C2 C3 1.3901 .
C3 C4 1.3900 .
C4 C5 1.3896 .
C5 C6 1.3902 .
C6 C1 1.3899 .
C1 S1 1.778(6) .
C25 C30 1.4101 .
C25 C30B 1.4190 .
C25 C26 1.4501 .
C25 C26B 1.5361 .
C25 S5 1.765(5) .
C28 C29B 1.2408 .
C28 C29 1.4425 .
C28 C27 1.4491 .
C28 C27B 1.5148 .
C26 C27 1.3024 .
C29 C30 1.3195 .
C26B C27B 1.4282 .
C29B C30B 1.4959 .
C39 C38 1.3900 .
C39 C40 1.3900 .
C41 C40 1.3897 .
C41 C42 1.3900 .
C42 C37 1.3900 .
C37 C38 1.3900 .
C37 S7 1.755(6) .
Br2 Cd7 2.499(6) .
Cd1 S2 2.553(3) .
Cd1 S3 2.555(4) .
Cd1 S1 2.583(3) .
Cd1 Br1B 2.592(3) .
Cd1 Br1 2.739(3) .
Cd2 S1 2.529(2) .
Cd2 S4 2.539(2) .
Cd2 S4 2.559(2) 3
Cd2 Se1 2.6367(11) .
Cd3 S2 2.531(3) .
Cd3 S5 2.535(3) .
Cd3 S6 2.553(3) .
Cd3 Se1 2.6346(10) .
Cd4 S3 2.512(3) .
Cd4 S7 2.534(3) .
Cd4 S5 2.550(3) 2
Cd4 Se1 2.6376(11) .
Cd5 Se1 2.5882(8) 3
Cd5 Se1 2.5882(8) .
Cd5 Se1 2.5882(8) 2
Cd5 Se2 2.6003(19) .
Cd6 S6 2.525(3) .
Cd6 S8 2.530(3) .
Cd6 S7 2.566(3) 3
Cd6 Se2 2.6380(8) .
Cd7 S8 2.563(4) 3
Cd7 S8 2.563(4) .
Cd7 S8 2.563(4) 2
S7 Cd6 2.566(3) 2
S4 Cd2 2.559(2) 2
S5 Cd4 2.550(3) 3
Se2 Cd6 2.6380(8) 3
Se2 Cd6 2.6380(8) 2
