#------------------------------------------------------------------------------
#$Date: 2019-09-05 09:03:02 +0200 (jue 05 de sep de 2019) $
#$Revision: 217999 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/36/7233662.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_7233662
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 S28'
_chemical_formula_weight         5165.06
_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                   27.0806(4)
_cell_length_b                   27.0806(4)
_cell_length_c                   86.9594(12)
_cell_measurement_reflns_used    23429
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3914
_cell_measurement_theta_min      3.0837
_cell_volume                     55228.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       103
_diffrn_reflns_limit_l_min       -103
_diffrn_reflns_number            92674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.5722
_exptl_absorpt_correction_T_min  0.3026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             27216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.426
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10804
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1185P)²+2217.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2290
_reflns_number_gt                7589
_reflns_number_total             10804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-2528-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        55228.6(13)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7233662
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
Cd1 Cd 0.78611(4) 0.59806(4) 0.494678(12) 0.0533(3) Uani 1 1 d . . .
Cd2 Cd 0.73024(3) 0.43398(3) 0.508160(9) 0.0371(2) Uani 1 1 d . . .
Cd3 Cd 0.80402(3) 0.49179(3) 0.464844(10) 0.0427(2) Uani 1 1 d . . .
Cd4 Cd 0.64328(3) 0.47163(3) 0.474840(10) 0.0424(2) Uani 1 1 d . . .
Cd5 Cd 0.6667 0.3333 0.470118(14) 0.0308(3) Uani 1 3 d S . .
Cd6 Cd 0.76735(4) 0.36429(4) 0.432222(10) 0.0479(2) Uani 1 1 d . . .
Cd7 Cd 0.6667 0.3333 0.39343(2) 0.0679(5) Uani 1 3 d S . .
Br1A Br 0.83715(18) 0.71079(16) 0.50277(6) 0.0738(12) Uani 0.663(9) 1 d P A 1
Br1B Br 0.8387(3) 0.6983(3) 0.50765(14) 0.074(3) Uani 0.337(9) 1 d P A 2
Br2 Br 0.6667 0.3333 0.36435(6) 0.215(3) Uani 1 3 d S A .
S1 S 0.67916(14) 0.55768(14) 0.49213(4) 0.0578(8) Uani 1 1 d . A .
S2 S 0.82841(18) 0.59341(14) 0.46888(5) 0.0744(11) Uani 1 1 d . A .
S3 S 0.80094(13) 0.53684(13) 0.51468(4) 0.0512(8) Uani 1 1 d . A .
S4 S 0.77303(12) 0.37295(12) 0.51573(3) 0.0393(6) Uani 1 1 d . . .
S5 S 0.79828(14) 0.46974(14) 0.43640(4) 0.0577(8) Uani 1 1 d D A .
S6 S 0.67201(14) 0.49597(14) 0.44666(4) 0.0543(8) Uani 1 1 d . A .
S7 S 0.54060(12) 0.40061(13) 0.48157(4) 0.0479(7) Uani 1 1 d . A .
S8 S 0.7555(2) 0.3360(3) 0.40424(5) 0.1014(16) Uani 1 1 d . A .
S9 S 0.71118(10) 0.43397(10) 0.47956(3) 0.0316(5) Uani 1 1 d . A .
S10 S 0.6667 0.3333 0.44118(5) 0.0357(10) Uani 1 3 d S . .
C1 C 0.6738(7) 0.6123(7) 0.4813(3) 0.117(5) Uani 1 1 d DU . .
C2 C 0.6301(8) 0.6221(9) 0.4853(3) 0.139(5) Uani 1 1 d DU A .
C3 C 0.6255(11) 0.6632(10) 0.4769(3) 0.164(6) Uani 1 1 d DU . .
C4 C 0.6580(10) 0.6887(12) 0.4639(3) 0.179(7) Uani 1 1 d DU A .
C5 C 0.7009(11) 0.6773(11) 0.4596(3) 0.173(7) Uani 1 1 d DU . .
C6 C 0.7098(10) 0.6413(10) 0.4692(3) 0.150(6) Uani 1 1 d DU A .
C7 C 0.8996(8) 0.6406(8) 0.4688(2) 0.106(5) Uani 1 1 d DU . .
C8 C 0.9310(8) 0.6602(10) 0.4553(3) 0.144(7) Uani 1 1 d DU A .
C9 C 0.9901(8) 0.6959(10) 0.4551(3) 0.145(7) Uani 1 1 d DU . .
C10 C 1.0190(10) 0.7157(10) 0.4683(3) 0.141(7) Uani 1 1 d DU A .
C11 C 0.9881(8) 0.6979(11) 0.4819(3) 0.150(8) Uani 1 1 d DU . .
C12 C 0.9314(8) 0.6586(10) 0.4822(3) 0.132(7) Uani 1 1 d DU A .
C13 C 0.7755(5) 0.5504(6) 0.53279(16) 0.070(4) Uani 1 1 d D . .
C14 C 0.8104(8) 0.5616(8) 0.54549(16) 0.106(7) Uani 1 1 d D A .
C15 C 0.7928(9) 0.5723(10) 0.5596(2) 0.126(8) Uani 1 1 d D . .
C16 C 0.7414(10) 0.5703(11) 0.5610(2) 0.136(9) Uani 1 1 d D A .
C17 C 0.7069(9) 0.5573(9) 0.54796(19) 0.119(7) Uani 1 1 d D . .
C18 C 0.7235(6) 0.5476(7) 0.53403(17) 0.078(5) Uani 1 1 d D A .
C19 C 0.7814(2) 0.3837(2) 0.53606(5) 0.042(3) Uani 1 1 d G . .
C20 C 0.8237(2) 0.4365(2) 0.54136(5) 0.058(3) Uani 1 1 d G A .
C21 C 0.8328(2) 0.4464(3) 0.55706(6) 0.072(4) Uani 1 1 d G A .
C22 C 0.7996(3) 0.4035(3) 0.56747(5) 0.087(5) Uani 1 1 d G A .
C23 C 0.7573(3) 0.3507(3) 0.56217(5) 0.081(5) Uani 1 1 d G A .
C24 C 0.7482(2) 0.3408(2) 0.54647(5) 0.068(4) Uani 1 1 d G A .
C25A C 0.8580(3) 0.4906(4) 0.43084(6) 0.377(12) Uani 0.678(19) 1 d PGDU A 1
C26A C 0.9548(2) 0.5669(4) 0.43391(7) 0.370(12) Uani 0.678(19) 1 d PGU A 1
C27A C 0.9521(3) 0.5888(4) 0.41967(8) 0.392(14) Uani 0.678(19) 1 d PGU A 1
C28A C 0.9077(2) 0.5178(4) 0.43949(6) 0.372(12) Uani 0.678(19) 1 d PGU A 1
C29A C 0.9024(3) 0.5615(4) 0.41101(7) 0.399(12) Uani 0.678(19) 1 d PGU A 1
C30A C 0.8553(3) 0.5125(4) 0.41660(6) 0.391(12) Uani 0.678(19) 1 d PGU A 1
C25B C 0.8648(2) 0.5196(4) 0.43357(6) 0.116(9) Uani 0.322(19) 1 d PGDU A 2
C26B C 0.9403(3) 0.5274(5) 0.41730(7) 0.135(9) Uani 0.322(19) 1 d PGU A 2
C27B C 0.9433(3) 0.5747(5) 0.41014(7) 0.145(10) Uani 0.322(19) 1 d PGU A 2
C28B C 0.9010(3) 0.4999(4) 0.42902(6) 0.126(9) Uani 0.322(19) 1 d PGU A 2
C29B C 0.9071(3) 0.5945(4) 0.41470(7) 0.134(10) Uani 0.322(19) 1 d PGU A 2
C30B C 0.8678(3) 0.5670(4) 0.42641(7) 0.126(10) Uani 0.322(19) 1 d PGU A 2
C31 C 0.6331(3) 0.5285(3) 0.43843(7) 0.159(5) Uani 1 1 d GU A .
C32 C 0.6459(3) 0.5500(3) 0.42354(7) 0.204(7) Uani 1 1 d GU A .
C33 C 0.6197(3) 0.5786(3) 0.41743(8) 0.224(7) Uani 1 1 d GU A .
C34 C 0.5807(3) 0.5856(3) 0.42619(9) 0.216(7) Uani 1 1 d GU A .
C35 C 0.5679(3) 0.5641(3) 0.44107(9) 0.208(7) Uani 1 1 d GU A .
C36 C 0.5941(3) 0.5355(3) 0.44719(8) 0.189(6) Uani 1 1 d GU A .
C37 C 0.5017(2) 0.4361(3) 0.47712(8) 0.140(6) Uani 1 1 d GU A .
C38 C 0.4431(2) 0.4032(3) 0.47497(8) 0.172(6) Uani 1 1 d GU A .
C39 C 0.4107(3) 0.4293(4) 0.47264(9) 0.184(7) Uani 1 1 d GU A .
C40 C 0.4369(3) 0.4884(4) 0.47247(10) 0.171(6) Uani 1 1 d GU A .
C41 C 0.4955(3) 0.5214(4) 0.47462(9) 0.205(7) Uani 1 1 d GU A .
C42 C 0.5279(3) 0.4953(3) 0.47694(8) 0.194(7) Uani 1 1 d GU A .
C43 C 0.8135(4) 0.3726(5) 0.39217(6) 0.337(7) Uani 1 1 d GU A .
C44 C 0.8626(4) 0.3684(5) 0.39199(6) 0.340(7) Uani 1 1 d GU A .
C45 C 0.9120(4) 0.4111(6) 0.38520(7) 0.343(7) Uani 1 1 d GU A .
C46 C 0.9124(4) 0.4581(6) 0.37860(6) 0.343(7) Uani 1 1 d GU A .
C47 C 0.8633(4) 0.4623(6) 0.37878(6) 0.342(7) Uani 1 1 d GU A .
C48 C 0.8138(4) 0.4195(5) 0.38557(5) 0.339(7) Uani 1 1 d GU A .
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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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
S1 Cd1 S2 110.19(14) . .
S1 Cd1 S3 107.06(11) . .
S2 Cd1 S3 110.17(13) . .
S1 Cd1 Br1B 113.4(2) . .
S2 Cd1 Br1B 114.0(3) . .
S3 Cd1 Br1B 101.4(3) . .
S1 Cd1 Br1A 109.46(13) . .
S2 Cd1 Br1A 106.99(12) . .
S3 Cd1 Br1A 112.99(13) . .
Br1B Cd1 Br1A 11.6(3) . .
S3 Cd2 S4 108.56(10) . .
S3 Cd2 S9 105.14(10) . .
S4 Cd2 S9 114.42(9) . .
S3 Cd2 S4 115.30(10) . 2_655
S4 Cd2 S4 118.27(12) . 2_655
S9 Cd2 S4 93.82(9) . 2_655
S2 Cd3 S5 110.25(13) . .
S2 Cd3 S9 103.98(10) . .
S5 Cd3 S9 114.90(10) . .
S2 Cd3 S7 114.89(14) . 3_665
S5 Cd3 S7 116.92(11) . 3_665
S9 Cd3 S7 94.36(9) . 3_665
S1 Cd4 S7 109.45(11) . .
S1 Cd4 S9 104.62(10) . .
S7 Cd4 S9 113.42(9) . .
S1 Cd4 S6 113.95(12) . .
S7 Cd4 S6 119.60(11) . .
S9 Cd4 S6 94.03(10) . .
S9 Cd5 S9 109.80(6) 3_665 .
S9 Cd5 S9 109.80(6) 3_665 2_655
S9 Cd5 S9 109.80(6) . 2_655
S9 Cd5 S10 109.14(6) 3_665 .
S9 Cd5 S10 109.14(6) . .
S9 Cd5 S10 109.14(6) 2_655 .
S8 Cd6 S6 111.71(15) . 3_665
S8 Cd6 S10 104.07(14) . .
S6 Cd6 S10 118.59(11) 3_665 .
S8 Cd6 S5 113.29(17) . .
S6 Cd6 S5 115.97(11) 3_665 .
S10 Cd6 S5 91.33(8) . .
Br2 Cd7 S8 111.62(10) . .
Br2 Cd7 S8 111.62(10) . 3_665
S8 Cd7 S8 107.24(10) . 3_665
Br2 Cd7 S8 111.62(10) . 2_655
S8 Cd7 S8 107.24(10) . 2_655
S8 Cd7 S8 107.24(10) 3_665 2_655
C1 S1 Cd4 107.1(7) . .
C1 S1 Cd1 103.4(6) . .
Cd4 S1 Cd1 106.19(11) . .
C7 S2 Cd3 113.7(7) . .
C7 S2 Cd1 109.5(7) . .
Cd3 S2 Cd1 107.35(13) . .
C13 S3 Cd2 105.1(4) . .
C13 S3 Cd1 104.9(5) . .
Cd2 S3 Cd1 106.38(11) . .
C19 S4 Cd2 102.28(19) . .
C19 S4 Cd2 113.4(2) . 3_665
Cd2 S4 Cd2 108.74(10) . 3_665
C25A S5 C25B 27.17(10) . .
C25A S5 Cd3 107.4(3) . .
C25B S5 Cd3 92.3(3) . .
C25A S5 Cd6 93.7(4) . .
C25B S5 Cd6 120.5(4) . .
Cd3 S5 Cd6 110.36(13) . .
C31 S6 Cd6 104.8(3) . 2_655
C31 S6 Cd4 109.0(3) . .
Cd6 S6 Cd4 107.60(12) 2_655 .
C37 S7 Cd4 105.1(3) . .
C37 S7 Cd3 111.3(3) . 2_655
Cd4 S7 Cd3 108.20(11) . 2_655
C43 S8 Cd6 118.1(4) . .
C43 S8 Cd7 111.4(4) . .
Cd6 S8 Cd7 109.79(17) . .
Cd5 S9 Cd2 107.96(9) . .
Cd5 S9 Cd4 109.42(9) . .
Cd2 S9 Cd4 110.22(10) . .
Cd5 S9 Cd3 107.14(9) . .
Cd2 S9 Cd3 110.74(9) . .
Cd4 S9 Cd3 111.25(9) . .
Cd5 S10 Cd6 107.84(10) . .
Cd5 S10 Cd6 107.84(10) . 3_665
Cd6 S10 Cd6 111.05(9) . 3_665
Cd5 S10 Cd6 107.84(10) . 2_655
Cd6 S10 Cd6 111.05(9) . 2_655
Cd6 S10 Cd6 111.05(9) 3_665 2_655
C2 C1 C6 120.8(19) . .
C2 C1 S1 116.8(15) . .
C6 C1 S1 122.3(12) . .
C1 C2 C3 116.7(19) . .
C2 C3 C4 123(2) . .
C3 C4 C5 120(2) . .
C4 C5 C6 117(2) . .
C1 C6 C5 122(2) . .
C12 C7 C8 115.0(19) . .
C12 C7 S2 122.3(14) . .
C8 C7 S2 122.5(15) . .
C7 C8 C9 123(2) . .
C10 C9 C8 120(2) . .
C9 C10 C11 117(2) . .
C12 C11 C10 123(2) . .
C11 C12 C7 121(2) . .
C18 C13 C14 121.1(15) . .
C18 C13 S3 122.3(10) . .
C14 C13 S3 116.5(11) . .
C13 C14 C15 118.7(17) . .
C16 C15 C14 120.6(18) . .
C15 C16 C17 118.8(18) . .
C18 C17 C16 121.6(18) . .
C17 C18 C13 119.1(16) . .
C20 C19 C24 120.0 . .
C20 C19 S4 117.86(18) . .
C24 C19 S4 122.12(18) . .
C19 C20 C21 120.0 . .
C20 C21 C22 120.0 . .
C23 C22 C21 120.0 . .
C22 C23 C24 120.0 . .
C23 C24 C19 120.0 . .
C30A C25A C28A 120.0 . .
C30A C25A S5 99.9(2) . .
C28A C25A S5 127.0(2) . .
C27A C26A C28A 120.0 . .
C26A C27A C29A 120.0 . .
C25A C28A C26A 120.0 . .
C27A C29A C30A 120.0 . .
C25A C30A C29A 120.0 . .
C30B C25B C28B 120.0 . .
C30B C25B S5 111.2(3) . .
C28B C25B S5 114.8(3) . .
C27B C26B C28B 120.0 . .
C26B C27B C29B 120.0 . .
C26B C28B C25B 120.0 . .
C30B C29B C27B 120.0 . .
C29B C30B C25B 120.0 . .
C36 C31 C32 120.0 . .
C36 C31 S6 120.8(2) . .
C32 C31 S6 119.0(2) . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C35 C34 C33 120.0 . .
C34 C35 C36 120.0 . .
C35 C36 C31 120.0 . .
C38 C37 C42 120.0 . .
C38 C37 S7 118.3(2) . .
C42 C37 S7 121.6(2) . .
C37 C38 C39 120.0 . .
C40 C39 C38 120.0 . .
C39 C40 C41 120.0 . .
C42 C41 C40 120.0 . .
C41 C42 C37 120.0 . .
C44 C43 C48 120.0 . .
C44 C43 S8 126.2(3) . .
C48 C43 S8 111.4(3) . .
C43 C44 C45 120.0 . .
C44 C45 C46 120.0 . .
C47 C46 C45 120.0 . .
C46 C47 C48 120.0 . .
C43 C48 C47 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 S1 2.543(3) .
Cd1 S2 2.551(4) .
Cd1 S3 2.569(4) .
Cd1 Br1B 2.608(8) .
Cd1 Br1A 2.740(4) .
Cd2 S3 2.532(3) .
Cd2 S4 2.534(3) .
Cd2 S9 2.540(3) .
Cd2 S4 2.553(3) 2_655
Cd3 S2 2.513(3) .
Cd3 S5 2.531(3) .
Cd3 S9 2.544(3) .
Cd3 S7 2.552(3) 3_665
Cd4 S1 2.524(3) .
Cd4 S7 2.535(3) .
Cd4 S9 2.542(3) .
Cd4 S6 2.556(3) .
Cd5 S9 2.504(2) 3_665
Cd5 S9 2.504(2) .
Cd5 S9 2.504(2) 2_655
Cd5 S10 2.517(5) .
Cd6 S8 2.523(4) .
Cd6 S6 2.530(3) 3_665
Cd6 S10 2.5411(16) .
Cd6 S5 2.568(4) .
Cd7 Br2 2.529(5) .
Cd7 S8 2.551(5) .
Cd7 S8 2.551(5) 3_665
Cd7 S8 2.551(5) 2_655
S1 C1 1.818(18) .
S2 C7 1.698(18) .
S3 C13 1.829(14) .
S4 C19 1.787(5) .
S4 Cd2 2.553(3) 3_665
S5 C25A 1.501(5) .
S5 C25B 1.642(6) .
S6 C31 1.824(6) .
S6 Cd6 2.530(3) 2_655
S7 C37 1.789(5) .
S7 Cd3 2.552(3) 2_655
S8 C43 1.729(10) .
S10 Cd6 2.5411(16) 3_665
S10 Cd6 2.5411(16) 2_655
C1 C2 1.381(15) .
C1 C6 1.383(17) .
C2 C3 1.386(17) .
C3 C4 1.389(18) .
C4 C5 1.393(18) .
C5 C6 1.397(17) .
C7 C12 1.386(17) .
C7 C8 1.393(17) .
C8 C9 1.397(17) .
C9 C10 1.339(17) .
C10 C11 1.388(17) .
C11 C12 1.363(17) .
C13 C18 1.374(14) .
C13 C14 1.384(15) .
C14 C15 1.400(16) .
C15 C16 1.370(17) .
C16 C17 1.396(17) .
C17 C18 1.363(15) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C25A C30A 1.3899 .
C25A C28A 1.3899 .
C26A C27A 1.3897 .
C26A C28A 1.3901 .
C27A C29A 1.3901 .
C29A C30A 1.3901 .
C25B C30B 1.3901 .
C25B C28B 1.3901 .
C26B C27B 1.3899 .
C26B C28B 1.3900 .
C27B C29B 1.3901 .
C29B C30B 1.3897 .
C31 C36 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C40 C41 1.3900 .
C41 C42 1.3900 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3901 .
