#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018481.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_7018481
loop_
_publ_author_name
'Chen, Ziyi'
'Luo, Daibing'
'Luo, Xiuchao'
'Kang, Maoping'
'Lin, Zhien'
_publ_section_title
;
 Two-dimensional assembly of tetrahedral chalcogenide clusters with
 tetrakis(imidazolyl)borate ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3942
_journal_page_last               3944
_journal_paper_doi               10.1039/c2dt12043g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C162 H137 B Cd17 N8 S29'
_chemical_formula_weight         5047.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.749(2)
_cell_angle_beta                 93.328(2)
_cell_angle_gamma                117.501(2)
_cell_formula_units_Z            2
_cell_length_a                   18.8164(2)
_cell_length_b                   19.3559(2)
_cell_length_c                   30.0200(4)
_cell_measurement_reflns_used    28172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9457
_cell_measurement_theta_min      2.8430
_cell_volume                     9239.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87634
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4900
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         32493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0670P)²+56.3245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                24211
_reflns_number_total             32493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12043g.txt
_cod_data_source_block           1
_cod_original_cell_volume        9239.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.25023(4) 0.03690(3) 0.25388(2) 0.04726(15) Uani 1 1 d .
Cd2 Cd 0.22795(4) 0.21014(4) 0.21514(2) 0.05058(15) Uani 1 1 d .
Cd3 Cd -0.12839(4) -0.17032(4) 0.15388(2) 0.05158(16) Uani 1 1 d .
Cd4 Cd 0.04222(4) -0.17915(4) 0.23714(2) 0.05511(17) Uani 1 1 d .
Cd5 Cd 0.27119(4) -0.13224(4) 0.15428(2) 0.05740(17) Uani 1 1 d .
Cd6 Cd 0.09726(4) -0.06539(4) 0.12880(2) 0.05259(16) Uani 1 1 d .
Cd7 Cd 0.26448(4) -0.14465(4) 0.29486(2) 0.05548(16) Uani 1 1 d .
Cd8 Cd 0.02709(4) 0.02953(4) 0.24850(2) 0.05737(17) Uani 1 1 d .
Cd9 Cd 0.46141(4) 0.24788(4) 0.26632(3) 0.06028(18) Uani 1 1 d .
Cd10 Cd 0.21342(4) 0.20520(4) 0.35257(2) 0.05875(17) Uani 1 1 d .
Cd11 Cd 0.46612(4) 0.03821(4) 0.26538(3) 0.06236(19) Uani 1 1 d .
Cd12 Cd 0.41108(4) -0.19500(4) 0.22120(2) 0.05671(17) Uani 1 1 d .
Cd13 Cd 0.17916(4) -0.01115(4) 0.37360(2) 0.06241(18) Uani 1 1 d .
Cd14 Cd 0.33436(4) 0.08694(4) 0.13361(3) 0.06001(18) Uani 1 1 d .
Cd15 Cd 0.42238(4) 0.31483(4) 0.16014(3) 0.06253(18) Uani 1 1 d .
Cd16 Cd 0.41072(4) 0.16705(4) 0.37877(2) 0.06324(18) Uani 1 1 d .
Cd17 Cd 0.29002(5) 0.20782(5) 0.48445(3) 0.0716(2) Uani 1 1 d .
S1 S 0.26319(12) 0.10145(12) 0.33862(7) 0.0490(5) Uani 1 1 d .
S2 S 0.31988(12) 0.14674(11) 0.21567(7) 0.0463(5) Uani 1 1 d .
S3 S 0.31171(12) -0.05569(11) 0.24066(7) 0.0446(4) Uani 1 1 d .
S4 S 0.10180(12) -0.04642(11) 0.21552(7) 0.0448(4) Uani 1 1 d .
S5 S 0.26955(18) 0.29375(16) 0.43648(8) 0.0744(7) Uani 1 1 d .
S6 S 0.47297(16) 0.29400(16) 0.35282(10) 0.0745(7) Uani 1 1 d .
S7 S 0.51476(15) 0.15327(16) 0.22980(10) 0.0716(7) Uani 1 1 d .
S8 S 0.16257(16) 0.06587(16) 0.44874(9) 0.0700(7) Uani 1 1 d .
S9 S 0.37468(16) -0.02206(15) 0.12292(11) 0.0733(7) Uani 1 1 d .
S10 S 0.04123(15) -0.10217(15) 0.31874(9) 0.0691(7) Uani 1 1 d .
S11 S 0.26751(16) -0.07869(16) 0.37832(9) 0.0666(6) Uani 1 1 d .
S12 S 0.53079(15) -0.05178(15) 0.25337(9) 0.0650(6) Uani 1 1 d .
S13 S 0.32567(14) -0.23918(14) 0.28082(9) 0.0592(6) Uani 1 1 d .
S14 S 0.06081(15) 0.10580(15) 0.33355(8) 0.0612(6) Uani 1 1 d .
S15 S 0.27289(15) 0.29591(14) 0.30015(8) 0.0607(6) Uani 1 1 d .
S16 S 0.12656(14) -0.24790(14) 0.23774(9) 0.0593(6) Uani 1 1 d .
S17 S -0.12474(13) -0.05337(14) 0.21470(8) 0.0570(5) Uani 1 1 d .
S18 S 0.33341(16) -0.22555(14) 0.14105(8) 0.0624(6) Uani 1 1 d .
S19 S 0.12433(14) -0.18674(14) 0.11939(8) 0.0585(6) Uani 1 1 d .
S20 S 0.19054(14) 0.05090(14) 0.09929(8) 0.0581(5) Uani 1 1 d .
S21 S 0.07655(13) 0.10950(13) 0.18816(8) 0.0533(5) Uani 1 1 d .
S22 S -0.10464(14) -0.26334(13) 0.19279(9) 0.0601(6) Uani 1 1 d .
S23 S 0.27710(13) 0.28804(12) 0.15587(8) 0.0518(5) Uani 1 1 d .
S24 S -0.04821(12) -0.10412(13) 0.09711(7) 0.0498(5) Uani 1 1 d .
S25 S 0.2933(2) 0.2392(2) 0.56782(11) 0.1117(12) Uani 1 1 d .
S26 S 0.44673(18) 0.20413(15) 0.11362(13) 0.0858(9) Uani 1 1 d .
S27 S 0.49843(17) 0.37572(15) 0.24292(11) 0.0780(8) Uani 1 1 d .
S28 S 0.45710(16) 0.06317(17) 0.35082(9) 0.0714(7) Uani 1 1 d .
S29 S 0.41448(18) 0.1944(2) 0.46466(10) 0.0852(8) Uani 1 1 d .
N1 N 0.4715(4) -0.2704(4) 0.2024(3) 0.0567(18) Uani 1 1 d .
N2 N 0.5112(4) -0.3461(4) 0.1547(2) 0.0478(16) Uani 1 1 d .
N3 N 0.7439(4) -0.2527(4) 0.1128(3) 0.0528(17) Uani 1 1 d .
N4 N 0.6103(4) -0.3340(4) 0.0995(2) 0.0498(16) Uani 1 1 d .
N5 N 0.4796(5) -0.5858(5) 0.1286(3) 0.068(2) Uani 1 1 d .
N6 N 0.5223(4) -0.4686(4) 0.1133(3) 0.0558(18) Uani 1 1 d .
N7 N 0.3855(6) -0.4039(7) 0.0108(3) 0.089(3) Uani 1 1 d .
N8 N 0.4591(4) -0.4126(4) 0.0678(2) 0.0556(18) Uani 1 1 d .
B1 B 0.5257(6) -0.3898(6) 0.1088(3) 0.049(2) Uani 1 1 d .
C1 C 0.4670(5) -0.3084(5) 0.1586(3) 0.053(2) Uani 1 1 d .
H1A H 0.4362 -0.3087 0.1331 0.064 Uiso 1 1 calc R
C2 C 0.5464(6) -0.3310(6) 0.2000(3) 0.060(2) Uani 1 1 d .
H2A H 0.5809 -0.3495 0.2091 0.072 Uiso 1 1 calc R
C3 C 0.5221(6) -0.2847(6) 0.2288(3) 0.062(2) Uani 1 1 d .
H3A H 0.5373 -0.2657 0.2612 0.075 Uiso 1 1 calc R
C4 C 0.6777(5) -0.2788(5) 0.1308(3) 0.052(2) Uani 1 1 d .
H4A H 0.6780 -0.2605 0.1624 0.063 Uiso 1 1 calc R
C5 C 0.7173(5) -0.2954(6) 0.0660(3) 0.068(3) Uani 1 1 d .
H5A H 0.7503 -0.2905 0.0437 0.081 Uiso 1 1 calc R
C6 C 0.6360(5) -0.3454(6) 0.0576(3) 0.067(3) Uani 1 1 d .
H6A H 0.6031 -0.3812 0.0289 0.080 Uiso 1 1 calc R
C7 C 0.4798(5) -0.5170(5) 0.1376(3) 0.060(2) Uani 1 1 d .
H7A H 0.4522 -0.5026 0.1595 0.071 Uiso 1 1 calc R
C8 C 0.5271(8) -0.5818(7) 0.0959(5) 0.101(4) Uani 1 1 d .
H8A H 0.5395 -0.6224 0.0824 0.121 Uiso 1 1 calc R
C9 C 0.5535(7) -0.5120(6) 0.0857(4) 0.084(4) Uani 1 1 d .
H9A H 0.5865 -0.4954 0.0642 0.101 Uiso 1 1 calc R
C10 C 0.4527(6) -0.3660(7) 0.0423(4) 0.075(3) Uani 1 1 d .
H10A H 0.4924 -0.3121 0.0468 0.090 Uiso 1 1 calc R
C11 C 0.3446(7) -0.4785(8) 0.0171(4) 0.090(4) Uani 1 1 d .
H11A H 0.2931 -0.5192 0.0001 0.108 Uiso 1 1 calc R
C12 C 0.3873(6) -0.4857(7) 0.0503(4) 0.080(3) Uani 1 1 d .
H12A H 0.3718 -0.5318 0.0601 0.096 Uiso 1 1 calc R
C51 C 0.1865(6) 0.3042(8) 0.4542(4) 0.087(3) Uiso 1 1 d G
C52 C 0.1180(8) 0.2418(6) 0.4628(5) 0.175(8) Uiso 1 1 d G
H52A H 0.1147 0.1914 0.4596 0.210 Uiso 1 1 calc R
C53 C 0.0545(7) 0.2548(10) 0.4760(5) 0.243(13) Uiso 1 1 d G
H53A H 0.0087 0.2131 0.4817 0.291 Uiso 1 1 calc R
C54 C 0.0595(9) 0.3302(13) 0.4807(5) 0.175(8) Uiso 1 1 d G
H54A H 0.0170 0.3389 0.4895 0.210 Uiso 1 1 calc R
C55 C 0.1280(12) 0.3926(9) 0.4721(6) 0.38(2) Uiso 1 1 d G
H55A H 0.1313 0.4430 0.4753 0.451 Uiso 1 1 calc R
C56 C 0.1914(9) 0.3796(7) 0.4589(6) 0.36(2) Uiso 1 1 d G
H56A H 0.2372 0.4213 0.4532 0.431 Uiso 1 1 calc R
C61 C 0.5799(5) 0.3489(6) 0.3712(3) 0.089(3) Uiso 1 1 d G
C62 C 0.6219(6) 0.3204(5) 0.3944(3) 0.109(4) Uiso 1 1 d G
H62A H 0.5935 0.2706 0.4003 0.131 Uiso 1 1 calc R
C63 C 0.7063(7) 0.3664(8) 0.4087(4) 0.156(7) Uiso 1 1 d G
H63A H 0.7344 0.3474 0.4242 0.188 Uiso 1 1 calc R
C64 C 0.7487(5) 0.4410(8) 0.3998(5) 0.180(8) Uiso 1 1 d G
H64A H 0.8052 0.4717 0.4093 0.216 Uiso 1 1 calc R
C65 C 0.7067(7) 0.4694(6) 0.3766(5) 0.206(10) Uiso 1 1 d G
H65A H 0.7351 0.5193 0.3707 0.247 Uiso 1 1 calc R
C66 C 0.6223(7) 0.4234(6) 0.3623(4) 0.133(5) Uiso 1 1 d G
H66A H 0.5942 0.4425 0.3468 0.160 Uiso 1 1 calc R
C71 C 0.6211(5) 0.2065(6) 0.2382(4) 0.078(3) Uiso 1 1 d G
C72 C 0.6713(7) 0.2599(7) 0.2809(3) 0.149(6) Uiso 1 1 d G
H72A H 0.6486 0.2669 0.3072 0.178 Uiso 1 1 calc R
C73 C 0.7554(7) 0.3028(7) 0.2844(4) 0.178(8) Uiso 1 1 d G
H73A H 0.7890 0.3385 0.3130 0.213 Uiso 1 1 calc R
C74 C 0.7893(5) 0.2923(8) 0.2451(6) 0.172(8) Uiso 1 1 d G
H74A H 0.8456 0.3209 0.2474 0.207 Uiso 1 1 calc R
C75 C 0.7391(8) 0.2389(9) 0.2024(5) 0.192(9) Uiso 1 1 d G
H75A H 0.7618 0.2319 0.1761 0.231 Uiso 1 1 calc R
C76 C 0.6550(7) 0.1960(7) 0.1989(3) 0.161(7) Uiso 1 1 d G
H76A H 0.6214 0.1603 0.1704 0.193 Uiso 1 1 calc R
C81 C 0.1666(6) 0.0183(5) 0.4917(3) 0.081(3) Uiso 1 1 d G
C82 C 0.2356(5) 0.0131(6) 0.5048(4) 0.120(5) Uiso 1 1 d G
H82A H 0.2789 0.0307 0.4891 0.144 Uiso 1 1 calc R
C83 C 0.2400(7) -0.0186(7) 0.5412(4) 0.157(7) Uiso 1 1 d G
H83A H 0.2861 -0.0221 0.5499 0.189 Uiso 1 1 calc R
C84 C 0.1753(9) -0.0449(8) 0.5646(4) 0.176(8) Uiso 1 1 d G
H84A H 0.1781 -0.0661 0.5890 0.211 Uiso 1 1 calc R
C85 C 0.1062(8) -0.0397(8) 0.5516(4) 0.190(9) Uiso 1 1 d G
H85A H 0.0629 -0.0573 0.5672 0.229 Uiso 1 1 calc R
C86 C 0.1019(5) -0.0081(7) 0.5151(4) 0.168(8) Uiso 1 1 d G
H86A H 0.0557 -0.0045 0.5064 0.202 Uiso 1 1 calc R
C91 C 0.3655(6) -0.0647(6) 0.0629(3) 0.076(3) Uiso 1 1 d G
C92 C 0.3242(6) -0.1482(5) 0.0405(4) 0.125(5) Uiso 1 1 d G
H92A H 0.2994 -0.1846 0.0573 0.150 Uiso 1 1 calc R
C93 C 0.3201(7) -0.1773(6) -0.0072(4) 0.146(6) Uiso 1 1 d G
H93A H 0.2924 -0.2331 -0.0222 0.176 Uiso 1 1 calc R
C94 C 0.3572(9) -0.1228(10) -0.0324(3) 0.181(8) Uiso 1 1 d G
H94A H 0.3545 -0.1422 -0.0643 0.217 Uiso 1 1 calc R
C95 C 0.3986(9) -0.0393(9) -0.0099(5) 0.270(15) Uiso 1 1 d G
H95A H 0.4234 -0.0029 -0.0268 0.324 Uiso 1 1 calc R
C96 C 0.4027(7) -0.0102(5) 0.0377(5) 0.207(10) Uiso 1 1 d G
H96A H 0.4304 0.0456 0.0527 0.249 Uiso 1 1 calc R
C101 C -0.0205(5) -0.1692(5) 0.3489(3) 0.080(3) Uiso 1 1 d G
C102 C -0.0529(6) -0.2531(5) 0.3310(3) 0.104(4) Uiso 1 1 d G
H10B H -0.0420 -0.2749 0.3029 0.125 Uiso 1 1 calc R
C103 C -0.1017(6) -0.3044(5) 0.3552(4) 0.152(7) Uiso 1 1 d G
H10C H -0.1234 -0.3606 0.3432 0.182 Uiso 1 1 calc R
C104 C -0.1180(7) -0.2718(7) 0.3972(4) 0.173(8) Uiso 1 1 d G
H10D H -0.1506 -0.3061 0.4134 0.207 Uiso 1 1 calc R
C105 C -0.0856(7) -0.1878(8) 0.4151(3) 0.175(8) Uiso 1 1 d G
H10E H -0.0965 -0.1660 0.4433 0.210 Uiso 1 1 calc R
C106 C -0.0368(6) -0.1365(5) 0.3909(3) 0.123(5) Uiso 1 1 d G
H10F H -0.0151 -0.0804 0.4029 0.147 Uiso 1 1 calc R
C111 C 0.2174(5) -0.1606(4) 0.4015(3) 0.073(3) Uiso 1 1 d G
C112 C 0.1445(5) -0.1783(5) 0.4170(3) 0.100(4) Uiso 1 1 d G
H11B H 0.1197 -0.1471 0.4147 0.120 Uiso 1 1 calc R
C113 C 0.1088(5) -0.2426(6) 0.4359(4) 0.143(6) Uiso 1 1 d G
H11C H 0.0600 -0.2544 0.4463 0.171 Uiso 1 1 calc R
C114 C 0.1459(7) -0.2892(5) 0.4394(4) 0.141(6) Uiso 1 1 d G
H11D H 0.1220 -0.3322 0.4520 0.169 Uiso 1 1 calc R
C115 C 0.2188(6) -0.2716(5) 0.4238(4) 0.137(6) Uiso 1 1 d G
H11E H 0.2437 -0.3028 0.4261 0.165 Uiso 1 1 calc R
C116 C 0.2546(5) -0.2073(6) 0.4049(3) 0.102(4) Uiso 1 1 d G
H11F H 0.3033 -0.1955 0.3945 0.123 Uiso 1 1 calc R
C121 C 0.5863(7) -0.0274(6) 0.2097(3) 0.082(3) Uiso 1 1 d G
C122 C 0.5492(6) -0.0476(7) 0.1637(4) 0.140(6) Uiso 1 1 d G
H12B H 0.4925 -0.0753 0.1552 0.168 Uiso 1 1 calc R
C123 C 0.5967(11) -0.0265(9) 0.1303(3) 0.199(9) Uiso 1 1 d G
H12C H 0.5719 -0.0400 0.0995 0.239 Uiso 1 1 calc R
C124 C 0.6814(10) 0.0149(9) 0.1430(6) 0.202(10) Uiso 1 1 d G
H12D H 0.7132 0.0290 0.1207 0.243 Uiso 1 1 calc R
C125 C 0.7186(6) 0.0351(9) 0.1891(7) 0.271(15) Uiso 1 1 d G
H12E H 0.7752 0.0627 0.1976 0.325 Uiso 1 1 calc R
C126 C 0.6710(7) 0.0139(8) 0.2224(4) 0.247(13) Uiso 1 1 d G
H12F H 0.6958 0.0274 0.2533 0.296 Uiso 1 1 calc R
C131 C 0.4020(4) -0.2152(5) 0.3279(2) 0.064(2) Uiso 1 1 d G
C132 C 0.4632(5) -0.1356(4) 0.3503(3) 0.104(4) Uiso 1 1 d G
H13A H 0.4632 -0.0925 0.3417 0.125 Uiso 1 1 calc R
C133 C 0.5244(5) -0.1204(5) 0.3856(3) 0.147(6) Uiso 1 1 d G
H13B H 0.5654 -0.0671 0.4006 0.177 Uiso 1 1 calc R
C134 C 0.5244(6) -0.1847(7) 0.3985(3) 0.148(6) Uiso 1 1 d G
H13C H 0.5654 -0.1745 0.4221 0.178 Uiso 1 1 calc R
C135 C 0.4632(6) -0.2644(6) 0.3761(3) 0.137(6) Uiso 1 1 d G
H13D H 0.4632 -0.3074 0.3847 0.165 Uiso 1 1 calc R
C136 C 0.4020(5) -0.2796(4) 0.3408(3) 0.101(4) Uiso 1 1 d G
H13E H 0.3610 -0.3329 0.3258 0.121 Uiso 1 1 calc R
C141 C 0.0054(5) 0.1589(5) 0.3347(3) 0.063(2) Uiso 1 1 d G
C142 C -0.0777(5) 0.1169(5) 0.3346(4) 0.130(5) Uiso 1 1 d G
H14A H -0.1025 0.0625 0.3342 0.156 Uiso 1 1 calc R
C143 C -0.1238(5) 0.1561(7) 0.3352(4) 0.155(7) Uiso 1 1 d G
H14B H -0.1794 0.1280 0.3351 0.186 Uiso 1 1 calc R
C144 C -0.0867(7) 0.2374(8) 0.3358(4) 0.142(6) Uiso 1 1 d G
H14C H -0.1175 0.2637 0.3362 0.170 Uiso 1 1 calc R
C145 C -0.0035(8) 0.2794(5) 0.3360(4) 0.173(8) Uiso 1 1 d G
H14D H 0.0213 0.3338 0.3364 0.207 Uiso 1 1 calc R
C146 C 0.0425(5) 0.2402(5) 0.3354(4) 0.146(6) Uiso 1 1 d G
H14E H 0.0982 0.2683 0.3355 0.175 Uiso 1 1 calc R
C151 C 0.2351(4) 0.3658(4) 0.3075(2) 0.062(2) Uiso 1 1 d G
C152 C 0.1762(4) 0.3572(4) 0.2731(2) 0.077(3) Uiso 1 1 d G
H15A H 0.1533 0.3121 0.2465 0.092 Uiso 1 1 calc R
C153 C 0.1518(5) 0.4158(5) 0.2784(3) 0.113(4) Uiso 1 1 d G
H15B H 0.1124 0.4100 0.2553 0.135 Uiso 1 1 calc R
C154 C 0.1861(6) 0.4832(5) 0.3181(3) 0.130(5) Uiso 1 1 d G
H15C H 0.1697 0.5224 0.3216 0.156 Uiso 1 1 calc R
C155 C 0.2449(6) 0.4919(4) 0.3525(3) 0.125(5) Uiso 1 1 d G
H15D H 0.2679 0.5369 0.3790 0.150 Uiso 1 1 calc R
C156 C 0.2694(4) 0.4332(5) 0.3472(2) 0.095(4) Uiso 1 1 d G
H15E H 0.3087 0.4390 0.3702 0.114 Uiso 1 1 calc R
C161 C 0.0713(5) -0.3345(5) 0.2566(3) 0.065(2) Uiso 1 1 d G
C162 C 0.0064(6) -0.4039(6) 0.2253(3) 0.148(6) Uiso 1 1 d G
H16A H -0.0081 -0.4039 0.1952 0.177 Uiso 1 1 calc R
C163 C -0.0369(6) -0.4734(5) 0.2390(4) 0.164(7) Uiso 1 1 d G
H16B H -0.0803 -0.5199 0.2181 0.197 Uiso 1 1 calc R
C164 C -0.0152(7) -0.4735(6) 0.2840(5) 0.142(6) Uiso 1 1 d G
H16C H -0.0441 -0.5200 0.2932 0.171 Uiso 1 1 calc R
C165 C 0.0498(7) -0.4041(7) 0.3154(3) 0.153(7) Uiso 1 1 d G
H16D H 0.0643 -0.4042 0.3455 0.184 Uiso 1 1 calc R
C166 C 0.0930(5) -0.3346(5) 0.3016(3) 0.125(5) Uiso 1 1 d G
H16E H 0.1365 -0.2882 0.3226 0.150 Uiso 1 1 calc R
C171 C -0.1825(5) -0.0929(5) 0.2569(2) 0.057(2) Uiso 1 1 d G
C172 C -0.1643(5) -0.1348(5) 0.2833(3) 0.117(5) Uiso 1 1 d G
H17A H -0.1218 -0.1459 0.2785 0.141 Uiso 1 1 calc R
C173 C -0.2096(6) -0.1600(6) 0.3169(3) 0.137(6) Uiso 1 1 d G
H17B H -0.1974 -0.1880 0.3345 0.164 Uiso 1 1 calc R
C174 C -0.2731(6) -0.1433(6) 0.3241(3) 0.110(4) Uiso 1 1 d G
H17C H -0.3035 -0.1602 0.3466 0.133 Uiso 1 1 calc R
C175 C -0.2913(5) -0.1014(7) 0.2977(4) 0.154(7) Uiso 1 1 d G
H17D H -0.3338 -0.0903 0.3025 0.185 Uiso 1 1 calc R
C176 C -0.2460(6) -0.0762(6) 0.2641(3) 0.144(6) Uiso 1 1 d G
H17E H -0.2582 -0.0482 0.2465 0.173 Uiso 1 1 calc R
C181 C 0.2538(4) -0.3276(3) 0.1237(2) 0.058(2) Uiso 1 1 d G
C182 C 0.2466(4) -0.3761(4) 0.0795(2) 0.079(3) Uiso 1 1 d G
H18A H 0.2848 -0.3553 0.0612 0.095 Uiso 1 1 calc R
C183 C 0.1823(5) -0.4558(4) 0.0626(2) 0.099(4) Uiso 1 1 d G
H18B H 0.1775 -0.4882 0.0330 0.119 Uiso 1 1 calc R
C184 C 0.1252(4) -0.4869(3) 0.0900(3) 0.098(4) Uiso 1 1 d G
H18C H 0.0821 -0.5402 0.0787 0.117 Uiso 1 1 calc R
C185 C 0.1323(4) -0.4384(5) 0.1342(3) 0.112(4) Uiso 1 1 d G
H18D H 0.0941 -0.4592 0.1525 0.135 Uiso 1 1 calc R
C186 C 0.1966(4) -0.3587(4) 0.1511(2) 0.082(3) Uiso 1 1 d G
H18E H 0.2014 -0.3263 0.1807 0.099 Uiso 1 1 calc R
C191 C 0.1116(4) -0.2391(4) 0.05987(18) 0.057(2) Uiso 1 1 d G
C192 C 0.0997(4) -0.3181(4) 0.0487(2) 0.069(3) Uiso 1 1 d G
H19A H 0.0995 -0.3419 0.0722 0.083 Uiso 1 1 calc R
C193 C 0.0882(5) -0.3615(3) 0.0023(2) 0.089(3) Uiso 1 1 d G
H19B H 0.0802 -0.4144 -0.0052 0.107 Uiso 1 1 calc R
C194 C 0.0885(5) -0.3259(4) -0.03290(18) 0.089(3) Uiso 1 1 d G
H19C H 0.0807 -0.3550 -0.0639 0.107 Uiso 1 1 calc R
C195 C 0.1003(5) -0.2469(5) -0.0217(2) 0.107(4) Uiso 1 1 d G
H19D H 0.1006 -0.2231 -0.0452 0.128 Uiso 1 1 calc R
C196 C 0.1119(5) -0.2035(3) 0.0247(2) 0.083(3) Uiso 1 1 d G
H19E H 0.1198 -0.1507 0.0322 0.100 Uiso 1 1 calc R
C201 C 0.1667(5) 0.0069(5) 0.0379(2) 0.066(2) Uiso 1 1 d G
C202 C 0.0912(4) -0.0152(5) 0.0127(3) 0.093(3) Uiso 1 1 d G
H20A H 0.0523 -0.0089 0.0283 0.111 Uiso 1 1 calc R
C203 C 0.0739(5) -0.0466(5) -0.0357(3) 0.106(4) Uiso 1 1 d G
H20B H 0.0234 -0.0614 -0.0526 0.127 Uiso 1 1 calc R
C204 C 0.1321(6) -0.0560(6) -0.0590(2) 0.129(5) Uiso 1 1 d G
H20C H 0.1205 -0.0771 -0.0914 0.155 Uiso 1 1 calc R
C205 C 0.2076(6) -0.0340(6) -0.0339(3) 0.143(6) Uiso 1 1 d G
H20D H 0.2465 -0.0402 -0.0495 0.172 Uiso 1 1 calc R
C206 C 0.2249(4) -0.0025(6) 0.0146(3) 0.119(5) Uiso 1 1 d G
H20E H 0.2754 0.0122 0.0314 0.142 Uiso 1 1 calc R
C211 C 0.0305(4) 0.1689(4) 0.1803(2) 0.053(2) Uiso 1 1 d G
C212 C 0.0569(4) 0.2152(4) 0.1496(2) 0.079(3) Uiso 1 1 d G
H21A H 0.0980 0.2148 0.1339 0.094 Uiso 1 1 calc R
C213 C 0.0218(5) 0.2619(5) 0.1423(3) 0.110(4) Uiso 1 1 d G
H21B H 0.0394 0.2928 0.1217 0.132 Uiso 1 1 calc R
C214 C -0.0397(5) 0.2624(5) 0.1657(3) 0.115(5) Uiso 1 1 d G
H21C H -0.0631 0.2937 0.1608 0.137 Uiso 1 1 calc R
C215 C -0.0660(5) 0.2162(6) 0.1964(3) 0.132(5) Uiso 1 1 d G
H21D H -0.1071 0.2165 0.2120 0.158 Uiso 1 1 calc R
C216 C -0.0309(5) 0.1694(5) 0.2037(3) 0.098(4) Uiso 1 1 d G
H21E H -0.0485 0.1385 0.2242 0.118 Uiso 1 1 calc R
C221 C -0.1257(4) -0.3525(3) 0.1477(2) 0.055(2) Uiso 1 1 d G
C222 C -0.0645(3) -0.3662(4) 0.1311(2) 0.073(3) Uiso 1 1 d G
H22A H -0.0099 -0.3272 0.1430 0.087 Uiso 1 1 calc R
C223 C -0.0848(4) -0.4382(4) 0.0967(2) 0.080(3) Uiso 1 1 d G
H22B H -0.0439 -0.4474 0.0856 0.096 Uiso 1 1 calc R
C224 C -0.1664(4) -0.4965(3) 0.0790(2) 0.092(3) Uiso 1 1 d G
H22C H -0.1800 -0.5447 0.0559 0.110 Uiso 1 1 calc R
C225 C -0.2276(3) -0.4828(4) 0.0956(2) 0.088(3) Uiso 1 1 d G
H22D H -0.2821 -0.5218 0.0837 0.105 Uiso 1 1 calc R
C226 C -0.2072(3) -0.4108(4) 0.1299(2) 0.077(3) Uiso 1 1 d G
H22E H -0.2482 -0.4016 0.1411 0.093 Uiso 1 1 calc R
C231 C 0.2972(4) 0.3898(3) 0.1805(2) 0.051(2) Uiso 1 1 d G
C232 C 0.3409(4) 0.4374(4) 0.22557(19) 0.063(2) Uiso 1 1 d G
H23A H 0.3615 0.4164 0.2444 0.076 Uiso 1 1 calc R
C233 C 0.3537(4) 0.5164(3) 0.24250(18) 0.074(3) Uiso 1 1 d G
H23B H 0.3829 0.5483 0.2726 0.089 Uiso 1 1 calc R
C234 C 0.3228(5) 0.5479(3) 0.2144(3) 0.087(3) Uiso 1 1 d G
H23C H 0.3314 0.6007 0.2257 0.104 Uiso 1 1 calc R
C235 C 0.2791(5) 0.5002(4) 0.1694(2) 0.103(4) Uiso 1 1 d G
H23D H 0.2584 0.5213 0.1506 0.123 Uiso 1 1 calc R
C236 C 0.2663(4) 0.4212(4) 0.15243(18) 0.091(3) Uiso 1 1 d G
H23E H 0.2371 0.3893 0.1223 0.110 Uiso 1 1 calc R
C241 C -0.0829(3) -0.1911(3) 0.04741(17) 0.0452(18) Uiso 1 1 d G
C242 C -0.0816(4) -0.2610(3) 0.05060(17) 0.058(2) Uiso 1 1 d G
H24A H -0.0607 -0.2624 0.0790 0.070 Uiso 1 1 calc R
C243 C -0.1114(4) -0.3287(3) 0.0113(2) 0.074(3) Uiso 1 1 d G
H24B H -0.1105 -0.3754 0.0135 0.089 Uiso 1 1 calc R
C244 C -0.1425(4) -0.3265(3) -0.03115(18) 0.091(3) Uiso 1 1 d G
H24C H -0.1625 -0.3718 -0.0574 0.109 Uiso 1 1 calc R
C245 C -0.1439(4) -0.2566(4) -0.03434(16) 0.084(3) Uiso 1 1 d G
H24D H -0.1647 -0.2552 -0.0627 0.101 Uiso 1 1 calc R
C246 C -0.1141(4) -0.1889(3) 0.0049(2) 0.065(2) Uiso 1 1 d G
H24E H -0.1150 -0.1422 0.0028 0.078 Uiso 1 1 calc R
C251 C 0.3748(5) 0.3331(5) 0.5948(4) 0.090(3) Uiso 1 1 d G
C252 C 0.4197(7) 0.3907(8) 0.5729(3) 0.152(7) Uiso 1 1 d G
H25A H 0.4041 0.3804 0.5410 0.183 Uiso 1 1 calc R
C253 C 0.4877(7) 0.4639(7) 0.5987(5) 0.203(10) Uiso 1 1 d G
H25B H 0.5177 0.5024 0.5841 0.244 Uiso 1 1 calc R
C254 C 0.5109(6) 0.4794(6) 0.6464(5) 0.152(7) Uiso 1 1 d G
H25C H 0.5564 0.5283 0.6637 0.182 Uiso 1 1 calc R
C255 C 0.4660(8) 0.4217(8) 0.6683(3) 0.207(10) Uiso 1 1 d G
H25D H 0.4815 0.4321 0.7002 0.248 Uiso 1 1 calc R
C256 C 0.3980(7) 0.3486(7) 0.6425(4) 0.142(6) Uiso 1 1 d G
H25E H 0.3680 0.3101 0.6572 0.171 Uiso 1 1 calc R
C261 C 0.4168(6) 0.1947(6) 0.0578(3) 0.097(4) Uiso 1 1 d G
C262 C 0.4647(5) 0.1841(6) 0.0262(4) 0.128(5) Uiso 1 1 d G
H26A H 0.5130 0.1855 0.0366 0.153 Uiso 1 1 calc R
C263 C 0.4404(7) 0.1715(7) -0.0210(4) 0.155(7) Uiso 1 1 d G
H26B H 0.4724 0.1643 -0.0421 0.186 Uiso 1 1 calc R
C264 C 0.3683(8) 0.1694(7) -0.0365(3) 0.150(6) Uiso 1 1 d G
H26C H 0.3520 0.1610 -0.0681 0.180 Uiso 1 1 calc R
C265 C 0.3204(6) 0.1801(7) -0.0049(4) 0.157(7) Uiso 1 1 d G
H26D H 0.2721 0.1787 -0.0153 0.188 Uiso 1 1 calc R
C266 C 0.3447(6) 0.1927(6) 0.0423(4) 0.125(5) Uiso 1 1 d G
H26E H 0.3127 0.1998 0.0634 0.149 Uiso 1 1 calc R
C271 C 0.5981(6) 0.4303(7) 0.2370(4) 0.092(3) Uiso 1 1 d G
C272 C 0.6394(9) 0.5141(8) 0.2587(5) 0.224(11) Uiso 1 1 d G
H27A H 0.6133 0.5387 0.2759 0.268 Uiso 1 1 calc R
C273 C 0.7198(9) 0.5611(6) 0.2546(5) 0.250(13) Uiso 1 1 d G
H27B H 0.7474 0.6171 0.2691 0.300 Uiso 1 1 calc R
C274 C 0.7589(6) 0.5243(10) 0.2289(6) 0.176(8) Uiso 1 1 d G
H27C H 0.8126 0.5557 0.2262 0.212 Uiso 1 1 calc R
C275 C 0.7176(9) 0.4405(11) 0.2073(5) 0.252(13) Uiso 1 1 d G
H27D H 0.7438 0.4159 0.1901 0.303 Uiso 1 1 calc R
C276 C 0.6372(8) 0.3935(6) 0.2113(4) 0.167(7) Uiso 1 1 d G
H27E H 0.6096 0.3375 0.1968 0.200 Uiso 1 1 calc R
C281 C 0.5516(7) 0.1025(7) 0.3855(5) 0.116(5) Uiso 1 1 d G
C282 C 0.6240(9) 0.1353(8) 0.3690(4) 0.151(6) Uiso 1 1 d G
H28A H 0.6227 0.1367 0.3382 0.181 Uiso 1 1 calc R
C283 C 0.6983(7) 0.1660(9) 0.3985(7) 0.245(13) Uiso 1 1 d G
H28B H 0.7468 0.1879 0.3874 0.294 Uiso 1 1 calc R
C284 C 0.7003(9) 0.1638(10) 0.4445(6) 0.221(11) Uiso 1 1 d G
H28C H 0.7501 0.1844 0.4642 0.265 Uiso 1 1 calc R
C285 C 0.6280(13) 0.1310(10) 0.4610(4) 0.245(13) Uiso 1 1 d G
H28D H 0.6293 0.1296 0.4918 0.294 Uiso 1 1 calc R
C286 C 0.5536(9) 0.1004(9) 0.4315(5) 0.197(9) Uiso 1 1 d G
H28E H 0.5052 0.0784 0.4426 0.237 Uiso 1 1 calc R
C291 C 0.5012(6) 0.2914(6) 0.4861(4) 0.101(4) Uiso 1 1 d G
C292 C 0.5033(7) 0.3608(8) 0.4793(4) 0.146(6) Uiso 1 1 d G
H29A H 0.4569 0.3572 0.4638 0.176 Uiso 1 1 calc R
C293 C 0.5747(10) 0.4356(6) 0.4956(5) 0.208(10) Uiso 1 1 d G
H29B H 0.5761 0.4821 0.4911 0.249 Uiso 1 1 calc R
C294 C 0.6440(7) 0.4410(7) 0.5189(5) 0.198(9) Uiso 1 1 d G
H29C H 0.6918 0.4911 0.5298 0.238 Uiso 1 1 calc R
C295 C 0.6419(6) 0.3716(10) 0.5257(4) 0.174(8) Uiso 1 1 d G
H29D H 0.6883 0.3752 0.5412 0.208 Uiso 1 1 calc R
C296 C 0.5705(8) 0.2968(7) 0.5093(4) 0.166(7) Uiso 1 1 d G
H29E H 0.5691 0.2504 0.5139 0.200 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 S4 109.44(7) . .
S1 Cd1 S2 109.18(7) . .
S4 Cd1 S2 108.53(7) . .
S1 Cd1 S3 112.42(7) . .
S4 Cd1 S3 108.08(6) . .
S2 Cd1 S3 109.11(7) . .
S15 Cd2 S21 115.87(8) . .
S15 Cd2 S2 98.03(7) . .
S21 Cd2 S2 115.30(7) . .
S15 Cd2 S23 115.89(8) . .
S21 Cd2 S23 109.00(8) . .
S2 Cd2 S23 101.65(7) . .
N3 Cd3 S17 109.14(19) 1_455 .
N3 Cd3 S24 104.67(19) 1_455 .
S17 Cd3 S24 103.81(8) . .
N3 Cd3 S22 102.17(19) 1_455 .
S17 Cd3 S22 110.27(8) . .
S24 Cd3 S22 125.96(8) . .
S16 Cd4 S22 118.55(8) . .
S16 Cd4 S4 118.12(7) . .
S22 Cd4 S4 105.72(7) . .
S16 Cd4 S10 113.36(9) . .
S22 Cd4 S10 107.40(8) . .
S4 Cd4 S10 89.63(8) . .
S19 Cd5 S3 114.61(7) . .
S19 Cd5 S18 120.03(8) . .
S3 Cd5 S18 107.04(7) . .
S19 Cd5 S9 114.98(9) . .
S3 Cd5 S9 99.90(8) . .
S18 Cd5 S9 97.24(9) . .
S4 Cd6 S20 120.91(7) . .
S4 Cd6 S24 103.76(7) . .
S20 Cd6 S24 107.12(8) . .
S4 Cd6 S19 91.28(7) . .
S20 Cd6 S19 117.89(8) . .
S24 Cd6 S19 114.91(7) . .
S11 Cd7 S13 117.03(9) . .
S11 Cd7 S3 118.50(8) . .
S13 Cd7 S3 108.05(7) . .
S11 Cd7 S16 120.63(8) . .
S13 Cd7 S16 95.50(8) . .
S3 Cd7 S16 92.61(7) . .
S14 Cd8 S17 113.86(8) . .
S14 Cd8 S4 120.82(7) . .
S17 Cd8 S4 111.47(7) . .
S14 Cd8 S21 119.65(8) . .
S17 Cd8 S21 99.95(8) . .
S4 Cd8 S21 86.66(7) . .
S6 Cd9 S27 103.50(10) . .
S6 Cd9 S7 121.04(10) . .
S27 Cd9 S7 119.89(10) . .
S6 Cd9 S2 118.32(8) . .
S27 Cd9 S2 102.86(8) . .
S7 Cd9 S2 90.16(8) . .
S5 Cd10 S14 115.09(9) . .
S5 Cd10 S1 108.23(8) . .
S14 Cd10 S1 98.19(7) . .
S5 Cd10 S15 108.02(9) . .
S14 Cd10 S15 118.32(8) . .
S1 Cd10 S15 107.98(8) . .
S7 Cd11 S12 118.85(9) . .
S7 Cd11 S28 120.64(9) . .
S12 Cd11 S28 103.27(9) . .
S7 Cd11 S3 111.67(8) . .
S12 Cd11 S3 107.06(7) . .
S28 Cd11 S3 91.46(8) . .
N1 Cd12 S13 109.7(2) . .
N1 Cd12 S18 99.4(2) . .
S13 Cd12 S18 115.94(9) . .
N1 Cd12 S12 102.8(2) . .
S13 Cd12 S12 112.61(8) . .
S18 Cd12 S12 114.49(9) . .
S8 Cd13 S1 102.75(8) . .
S8 Cd13 S10 109.77(9) . .
S1 Cd13 S10 107.21(8) . .
S8 Cd13 S11 118.23(9) . .
S1 Cd13 S11 102.42(8) . .
S10 Cd13 S11 114.82(9) . .
S9 Cd14 S26 106.40(9) . .
S9 Cd14 S20 120.25(8) . .
S26 Cd14 S20 114.77(10) . .
S9 Cd14 S2 116.92(9) . .
S26 Cd14 S2 105.80(9) . .
S20 Cd14 S2 91.65(7) . .
N5 Cd15 S27 104.2(2) 1_565 .
N5 Cd15 S26 104.5(2) 1_565 .
S27 Cd15 S26 113.13(11) . .
N5 Cd15 S23 103.9(2) 1_565 .
S27 Cd15 S23 111.01(9) . .
S26 Cd15 S23 118.36(9) . .
S29 Cd16 S6 114.08(10) . .
S29 Cd16 S1 107.57(9) . .
S6 Cd16 S1 100.57(8) . .
S29 Cd16 S28 109.44(10) . .
S6 Cd16 S28 117.51(10) . .
S1 Cd16 S28 106.57(8) . .
S25 Cd17 S29 111.23(13) . .
S25 Cd17 S5 121.69(13) . .
S29 Cd17 S5 107.57(11) . .
S25 Cd17 S8 104.91(11) . .
S29 Cd17 S8 107.37(10) . .
S5 Cd17 S8 102.93(9) . .
Cd1 S1 Cd16 108.78(8) . .
Cd1 S1 Cd13 107.86(7) . .
Cd16 S1 Cd13 107.40(8) . .
Cd1 S1 Cd10 112.75(8) . .
Cd16 S1 Cd10 110.70(8) . .
Cd13 S1 Cd10 109.18(8) . .
Cd1 S2 Cd2 103.98(7) . .
Cd1 S2 Cd14 110.95(7) . .
Cd2 S2 Cd14 112.36(8) . .
Cd1 S2 Cd9 107.54(8) . .
Cd2 S2 Cd9 112.18(7) . .
Cd14 S2 Cd9 109.62(8) . .
Cd1 S3 Cd5 107.12(7) . .
Cd1 S3 Cd7 108.15(8) . .
Cd5 S3 Cd7 115.30(7) . .
Cd1 S3 Cd11 105.76(7) . .
Cd5 S3 Cd11 111.34(8) . .
Cd7 S3 Cd11 108.68(8) . .
Cd1 S4 Cd6 106.11(8) . .
Cd1 S4 Cd4 107.78(7) . .
Cd6 S4 Cd4 114.17(7) . .
Cd1 S4 Cd8 109.26(7) . .
Cd6 S4 Cd8 111.73(8) . .
Cd4 S4 Cd8 107.65(8) . .
C51 S5 Cd10 103.4(4) . .
C51 S5 Cd17 104.6(4) . .
Cd10 S5 Cd17 107.48(10) . .
C61 S6 Cd9 100.5(3) . .
C61 S6 Cd16 111.2(4) . .
Cd9 S6 Cd16 106.80(10) . .
C71 S7 Cd11 111.5(3) . .
C71 S7 Cd9 110.5(3) . .
Cd11 S7 Cd9 108.42(10) . .
C81 S8 Cd13 108.0(3) . .
C81 S8 Cd17 100.5(3) . .
Cd13 S8 Cd17 111.36(10) . .
C91 S9 Cd14 108.8(3) . .
C91 S9 Cd5 108.6(4) . .
Cd14 S9 Cd5 106.25(10) . .
C101 S10 Cd13 105.6(3) . .
C101 S10 Cd4 112.0(3) . .
Cd13 S10 Cd4 116.20(10) . .
C111 S11 Cd7 104.8(3) . .
C111 S11 Cd13 108.9(3) . .
Cd7 S11 Cd13 105.07(10) . .
C121 S12 Cd11 104.7(4) . .
C121 S12 Cd12 109.0(4) . .
Cd11 S12 Cd12 104.21(9) . .
C131 S13 Cd12 100.5(3) . .
C131 S13 Cd7 113.3(3) . .
Cd12 S13 Cd7 102.73(9) . .
C141 S14 Cd8 101.4(3) . .
C141 S14 Cd10 110.3(3) . .
Cd8 S14 Cd10 106.30(9) . .
C151 S15 Cd2 108.2(3) . .
C151 S15 Cd10 108.6(3) . .
Cd2 S15 Cd10 110.17(9) . .
C161 S16 Cd4 107.4(3) . .
C161 S16 Cd7 111.4(3) . .
Cd4 S16 Cd7 107.89(8) . .
C171 S17 Cd3 108.4(3) . .
C171 S17 Cd8 111.6(3) . .
Cd3 S17 Cd8 99.88(8) . .
C181 S18 Cd12 108.5(3) . .
C181 S18 Cd5 108.6(2) . .
Cd12 S18 Cd5 103.92(8) . .
C191 S19 Cd5 105.5(2) . .
C191 S19 Cd6 112.2(2) . .
Cd5 S19 Cd6 108.48(8) . .
C201 S20 Cd6 103.6(3) . .
C201 S20 Cd14 111.7(3) . .
Cd6 S20 Cd14 104.93(9) . .
C211 S21 Cd2 105.2(2) . .
C211 S21 Cd8 116.1(2) . .
Cd2 S21 Cd8 108.82(9) . .
C221 S22 Cd4 114.7(2) . .
C221 S22 Cd3 107.2(2) . .
Cd4 S22 Cd3 105.36(8) . .
C231 S23 Cd15 99.0(2) . .
C231 S23 Cd2 108.9(2) . .
Cd15 S23 Cd2 102.64(8) . .
C241 S24 Cd3 100.2(2) . .
C241 S24 Cd6 105.4(2) . .
Cd3 S24 Cd6 103.82(8) . .
C251 S25 Cd17 108.7(4) . .
C261 S26 Cd15 104.3(4) . .
C261 S26 Cd14 107.0(4) . .
Cd15 S26 Cd14 97.33(10) . .
C271 S27 Cd15 102.6(4) . .
C271 S27 Cd9 116.3(4) . .
Cd15 S27 Cd9 100.51(9) . .
C281 S28 Cd11 111.0(5) . .
C281 S28 Cd16 105.6(4) . .
Cd11 S28 Cd16 112.42(11) . .
C291 S29 Cd16 101.0(4) . .
C291 S29 Cd17 108.0(4) . .
Cd16 S29 Cd17 109.97(11) . .
C1 N1 C3 105.2(7) . .
C1 N1 Cd12 122.5(6) . .
C3 N1 Cd12 132.2(6) . .
C1 N2 C2 104.9(7) . .
C1 N2 B1 126.6(7) . .
C2 N2 B1 128.2(7) . .
C4 N3 C5 104.8(7) . .
C4 N3 Cd3 125.2(6) . 1_655
C5 N3 Cd3 129.5(6) . 1_655
C4 N4 C6 105.2(7) . .
C4 N4 B1 127.7(7) . .
C6 N4 B1 125.4(7) . .
C7 N5 C8 103.8(8) . .
C7 N5 Cd15 129.4(7) . 1_545
C8 N5 Cd15 126.8(6) . 1_545
C7 N6 C9 104.1(8) . .
C7 N6 B1 129.5(7) . .
C9 N6 B1 125.5(8) . .
C10 N7 C11 104.1(10) . .
C10 N8 C12 103.5(9) . .
C10 N8 B1 129.4(8) . .
C12 N8 B1 126.9(9) . .
N8 B1 N6 108.4(7) . .
N8 B1 N4 109.7(7) . .
N6 B1 N4 109.4(7) . .
N8 B1 N2 110.3(7) . .
N6 B1 N2 108.9(7) . .
N4 B1 N2 110.1(7) . .
N1 C1 N2 113.1(8) . .
C3 C2 N2 108.1(8) . .
C2 C3 N1 108.8(8) . .
N3 C4 N4 113.5(8) . .
C6 C5 N3 109.1(8) . .
C5 C6 N4 107.5(8) . .
N5 C7 N6 114.8(8) . .
C9 C8 N5 110.7(9) . .
C8 C9 N6 106.6(9) . .
N7 C10 N8 113.6(10) . .
C12 C11 N7 111.0(10) . .
C11 C12 N8 107.7(11) . .
C52 C51 C56 120.0 . .
C52 C51 S5 123.7(9) . .
C56 C51 S5 116.3(9) . .
C53 C52 C51 120.0 . .
C52 C53 C54 120.0 . .
C53 C54 C55 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C51 120.0 . .
C62 C61 C66 120.0 . .
C62 C61 S6 122.2(7) . .
C66 C61 S6 117.8(7) . .
C61 C62 C63 120.0 . .
C62 C63 C64 120.0 . .
C65 C64 C63 120.0 . .
C64 C65 C66 120.0 . .
C65 C66 C61 120.0 . .
C72 C71 C76 120.0 . .
C72 C71 S7 123.4(7) . .
C76 C71 S7 116.5(7) . .
C71 C72 C73 120.0 . .
C74 C73 C72 120.0 . .
C75 C74 C73 120.0 . .
C74 C75 C76 120.0 . .
C75 C76 C71 120.0 . .
C82 C81 C86 120.0 . .
C82 C81 S8 121.1(7) . .
C86 C81 S8 118.7(7) . .
C83 C82 C81 120.0 . .
C82 C83 C84 120.0 . .
C83 C84 C85 120.0 . .
C86 C85 C84 120.0 . .
C85 C86 C81 120.0 . .
C92 C91 C96 120.0 . .
C92 C91 S9 123.4(7) . .
C96 C91 S9 116.6(7) . .
C91 C92 C93 120.0 . .
C92 C93 C94 120.0 . .
C95 C94 C93 120.0 . .
C96 C95 C94 120.0 . .
C95 C96 C91 120.0 . .
C102 C101 C106 120.0 . .
C102 C101 S10 121.1(6) . .
C106 C101 S10 118.9(6) . .
C101 C102 C103 120.0 . .
C102 C103 C104 120.0 . .
C105 C104 C103 120.0 . .
C106 C105 C104 120.0 . .
C105 C106 C101 120.0 . .
C112 C111 C116 120.0 . .
C112 C111 S11 122.5(5) . .
C116 C111 S11 117.4(5) . .
C113 C112 C111 120.0 . .
C112 C113 C114 120.0 . .
C113 C114 C115 120.0 . .
C116 C115 C114 120.0 . .
C115 C116 C111 120.0 . .
C122 C121 C126 120.0 . .
C122 C121 S12 122.6(8) . .
C126 C121 S12 117.4(8) . .
C123 C122 C121 120.0 . .
C122 C123 C124 120.0 . .
C125 C124 C123 120.0 . .
C124 C125 C126 120.0 . .
C125 C126 C121 120.0 . .
C132 C131 C136 120.0 . .
C132 C131 S13 122.2(5) . .
C136 C131 S13 117.7(5) . .
C133 C132 C131 120.0 . .
C132 C133 C134 120.0 . .
C135 C134 C133 120.0 . .
C134 C135 C136 120.0 . .
C135 C136 C131 120.0 . .
C142 C141 C146 120.0 . .
C142 C141 S14 118.1(6) . .
C146 C141 S14 121.9(6) . .
C141 C142 C143 120.0 . .
C142 C143 C144 120.0 . .
C145 C144 C143 120.0 . .
C144 C145 C146 120.0 . .
C145 C146 C141 120.0 . .
C152 C151 C156 120.0 . .
C152 C151 S15 121.3(4) . .
C156 C151 S15 118.6(4) . .
C151 C152 C153 120.0 . .
C152 C153 C154 120.0 . .
C153 C154 C155 120.0 . .
C156 C155 C154 120.0 . .
C155 C156 C151 120.0 . .
C162 C161 C166 120.0 . .
C162 C161 S16 118.9(6) . .
C166 C161 S16 121.0(6) . .
C161 C162 C163 120.0 . .
C164 C163 C162 120.0 . .
C163 C164 C165 120.0 . .
C166 C165 C164 120.0 . .
C165 C166 C161 120.0 . .
C172 C171 C176 120.0 . .
C172 C171 S17 123.5(5) . .
C176 C171 S17 116.4(5) . .
C171 C172 C173 120.0 . .
C174 C173 C172 120.0 . .
C175 C174 C173 120.0 . .
C174 C175 C176 120.0 . .
C175 C176 C171 120.0 . .
C182 C181 C186 120.0 . .
C182 C181 S18 117.1(4) . .
C186 C181 S18 122.8(4) . .
C181 C182 C183 120.0 . .
C182 C183 C184 120.0 . .
C185 C184 C183 120.0 . .
C184 C185 C186 120.0 . .
C185 C186 C181 120.0 . .
C192 C191 C196 120.0 . .
C192 C191 S19 118.4(4) . .
C196 C191 S19 121.5(4) . .
C191 C192 C193 120.0 . .
C192 C193 C194 120.0 . .
C193 C194 C195 120.0 . .
C196 C195 C194 120.0 . .
C195 C196 C191 120.0 . .
C202 C201 C206 120.0 . .
C202 C201 S20 120.1(5) . .
C206 C201 S20 119.9(5) . .
C203 C202 C201 120.0 . .
C202 C203 C204 120.0 . .
C205 C204 C203 120.0 . .
C204 C205 C206 120.0 . .
C205 C206 C201 120.0 . .
C212 C211 C216 120.0 . .
C212 C211 S21 118.4(4) . .
C216 C211 S21 121.6(4) . .
C213 C212 C211 120.0 . .
C212 C213 C214 120.0 . .
C215 C214 C213 120.0 . .
C214 C215 C216 120.0 . .
C215 C216 C211 120.0 . .
C222 C221 C226 120.0 . .
C222 C221 S22 122.7(4) . .
C226 C221 S22 117.3(4) . .
C223 C222 C221 120.0 . .
C222 C223 C224 120.0 . .
C225 C224 C223 120.0 . .
C224 C225 C226 120.0 . .
C225 C226 C221 120.0 . .
C232 C231 C236 120.0 . .
C232 C231 S23 123.4(4) . .
C236 C231 S23 116.6(4) . .
C233 C232 C231 120.0 . .
C232 C233 C234 120.0 . .
C235 C234 C233 120.0 . .
C236 C235 C234 120.0 . .
C235 C236 C231 120.0 . .
C242 C241 C246 120.0 . .
C242 C241 S24 121.6(3) . .
C246 C241 S24 118.4(3) . .
C241 C242 C243 120.0 . .
C244 C243 C242 120.0 . .
C243 C244 C245 120.0 . .
C246 C245 C244 120.0 . .
C245 C246 C241 120.0 . .
C252 C251 C256 120.0 . .
C252 C251 S25 125.7(8) . .
C256 C251 S25 114.2(8) . .
C251 C252 C253 120.0 . .
C254 C253 C252 120.0 . .
C253 C254 C255 120.0 . .
C254 C255 C256 120.0 . .
C255 C256 C251 120.0 . .
C262 C261 C266 120.0 . .
C262 C261 S26 117.5(7) . .
C266 C261 S26 122.4(7) . .
C261 C262 C263 120.0 . .
C262 C263 C264 120.0 . .
C265 C264 C263 120.0 . .
C266 C265 C264 120.0 . .
C265 C266 C261 120.0 . .
C272 C271 C276 120.0 . .
C272 C271 S27 117.7(9) . .
C276 C271 S27 122.3(9) . .
C273 C272 C271 120.0 . .
C274 C273 C272 120.0 . .
C273 C274 C275 120.0 . .
C274 C275 C276 120.0 . .
C275 C276 C271 120.0 . .
C282 C281 C286 120.0 . .
C282 C281 S28 122.5(10) . .
C286 C281 S28 117.5(10) . .
C281 C282 C283 120.0 . .
C284 C283 C282 120.0 . .
C283 C284 C285 120.0 . .
C286 C285 C284 120.0 . .
C285 C286 C281 120.0 . .
C292 C291 C296 120.0 . .
C292 C291 S29 122.6(8) . .
C296 C291 S29 117.4(8) . .
C291 C292 C293 120.0 . .
C294 C293 C292 120.0 . .
C293 C294 C295 120.0 . .
C296 C295 C294 120.0 . .
C295 C296 C291 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 2.496(2) .
Cd1 S4 2.512(2) .
Cd1 S2 2.513(2) .
Cd1 S3 2.517(2) .
Cd2 S15 2.534(2) .
Cd2 S21 2.534(2) .
Cd2 S2 2.543(2) .
Cd2 S23 2.544(2) .
Cd3 N3 2.241(7) 1_455
Cd3 S17 2.518(2) .
Cd3 S24 2.525(2) .
Cd3 S22 2.547(2) .
Cd4 S16 2.499(2) .
Cd4 S22 2.539(2) .
Cd4 S4 2.549(2) .
Cd4 S10 2.553(3) .
Cd5 S19 2.509(2) .
Cd5 S3 2.530(2) .
Cd5 S18 2.541(2) .
Cd5 S9 2.561(3) .
Cd6 S4 2.532(2) .
Cd6 S20 2.532(2) .
Cd6 S24 2.534(2) .
Cd6 S19 2.581(2) .
Cd7 S11 2.511(3) .
Cd7 S13 2.547(2) .
Cd7 S3 2.547(2) .
Cd7 S16 2.595(2) .
Cd8 S14 2.501(2) .
Cd8 S17 2.534(2) .
Cd8 S4 2.549(2) .
Cd8 S21 2.596(2) .
Cd9 S6 2.498(3) .
Cd9 S27 2.528(3) .
Cd9 S7 2.537(3) .
Cd9 S2 2.557(2) .
Cd10 S5 2.523(2) .
Cd10 S14 2.541(3) .
Cd10 S1 2.543(2) .
Cd10 S15 2.552(3) .
Cd11 S7 2.510(3) .
Cd11 S12 2.521(2) .
Cd11 S28 2.526(3) .
Cd11 S3 2.555(2) .
Cd12 N1 2.225(7) .
Cd12 S13 2.512(3) .
Cd12 S18 2.528(2) .
Cd12 S12 2.530(2) .
Cd13 S8 2.514(3) .
Cd13 S1 2.540(2) .
Cd13 S10 2.540(3) .
Cd13 S11 2.561(3) .
Cd14 S9 2.513(3) .
Cd14 S26 2.518(3) .
Cd14 S20 2.542(2) .
Cd14 S2 2.549(2) .
Cd15 N5 2.197(8) 1_565
Cd15 S27 2.500(3) .
Cd15 S26 2.512(3) .
Cd15 S23 2.525(2) .
Cd16 S29 2.496(3) .
Cd16 S6 2.525(3) .
Cd16 S1 2.530(2) .
Cd16 S28 2.532(3) .
Cd17 S25 2.421(3) .
Cd17 S29 2.560(3) .
Cd17 S5 2.580(3) .
Cd17 S8 2.582(3) .
S5 C51 1.763(10) .
S6 C61 1.761(8) .
S7 C71 1.744(8) .
S8 C81 1.771(8) .
S9 C91 1.756(8) .
S10 C101 1.772(8) .
S11 C111 1.763(7) .
S12 C121 1.740(9) .
S13 C131 1.764(7) .
S14 C141 1.766(7) .
S15 C151 1.776(6) .
S16 C161 1.767(7) .
S17 C171 1.795(7) .
S18 C181 1.762(6) .
S19 C191 1.773(5) .
S20 C201 1.770(7) .
S21 C211 1.776(6) .
S22 C221 1.778(5) .
S23 C231 1.777(5) .
S24 C241 1.779(5) .
S25 C251 1.701(9) .
S26 C261 1.675(9) .
S27 C271 1.722(10) .
S28 C281 1.728(11) .
S29 C291 1.754(10) .
N1 C1 1.324(11) .
N1 C3 1.369(11) .
N2 C1 1.329(10) .
N2 C2 1.380(11) .
N2 B1 1.547(11) .
N3 C4 1.313(10) .
N3 C5 1.374(11) .
N3 Cd3 2.241(7) 1_655
N4 C4 1.329(10) .
N4 C6 1.377(11) .
N4 B1 1.545(11) .
N5 C7 1.292(11) .
N5 C8 1.358(13) .
N5 Cd15 2.197(8) 1_545
N6 C7 1.322(11) .
N6 C9 1.385(11) .
N6 B1 1.536(12) .
N7 C10 1.306(13) .
N7 C11 1.353(16) .
N8 C10 1.352(12) .
N8 C12 1.380(12) .
N8 B1 1.527(12) .
C2 C3 1.345(12) .
C5 C6 1.348(12) .
C8 C9 1.326(14) .
C11 C12 1.318(16) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C81 C82 1.3900 .
C81 C86 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C84 C85 1.3900 .
C85 C86 1.3900 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C93 C94 1.3900 .
C94 C95 1.3900 .
C95 C96 1.3900 .
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C111 C112 1.3900 .
C111 C116 1.3900 .
C112 C113 1.3900 .
C113 C114 1.3900 .
C114 C115 1.3900 .
C115 C116 1.3900 .
C121 C122 1.3900 .
C121 C126 1.3900 .
C122 C123 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C125 C126 1.3900 .
C131 C132 1.3900 .
C131 C136 1.3900 .
C132 C133 1.3900 .
C133 C134 1.3900 .
C134 C135 1.3900 .
C135 C136 1.3900 .
C141 C142 1.3900 .
C141 C146 1.3900 .
C142 C143 1.3900 .
C143 C144 1.3900 .
C144 C145 1.3900 .
C145 C146 1.3900 .
C151 C152 1.3900 .
C151 C156 1.3900 .
C152 C153 1.3900 .
C153 C154 1.3900 .
C154 C155 1.3900 .
C155 C156 1.3900 .
C161 C162 1.3900 .
C161 C166 1.3900 .
C162 C163 1.3900 .
C163 C164 1.3900 .
C164 C165 1.3900 .
C165 C166 1.3900 .
C171 C172 1.3900 .
C171 C176 1.3900 .
C172 C173 1.3900 .
C173 C174 1.3900 .
C174 C175 1.3900 .
C175 C176 1.3900 .
C181 C182 1.3900 .
C181 C186 1.3900 .
C182 C183 1.3900 .
C183 C184 1.3900 .
C184 C185 1.3900 .
C185 C186 1.3900 .
C191 C192 1.3900 .
C191 C196 1.3900 .
C192 C193 1.3900 .
C193 C194 1.3900 .
C194 C195 1.3900 .
C195 C196 1.3900 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
C211 C212 1.3900 .
C211 C216 1.3900 .
C212 C213 1.3900 .
C213 C214 1.3900 .
C214 C215 1.3900 .
C215 C216 1.3900 .
C221 C222 1.3900 .
C221 C226 1.3900 .
C222 C223 1.3900 .
C223 C224 1.3900 .
C224 C225 1.3900 .
C225 C226 1.3900 .
C231 C232 1.3900 .
C231 C236 1.3900 .
C232 C233 1.3900 .
C233 C234 1.3900 .
C234 C235 1.3900 .
C235 C236 1.3900 .
C241 C242 1.3900 .
C241 C246 1.3900 .
C242 C243 1.3900 .
C243 C244 1.3900 .
C244 C245 1.3900 .
C245 C246 1.3900 .
C251 C252 1.3900 .
C251 C256 1.3900 .
C252 C253 1.3900 .
C253 C254 1.3900 .
C254 C255 1.3900 .
C255 C256 1.3900 .
C261 C262 1.3900 .
C261 C266 1.3900 .
C262 C263 1.3900 .
C263 C264 1.3900 .
C264 C265 1.3900 .
C265 C266 1.3900 .
C271 C272 1.3900 .
C271 C276 1.3900 .
C272 C273 1.3900 .
C273 C274 1.3900 .
C274 C275 1.3900 .
C275 C276 1.3900 .
C281 C282 1.3900 .
C281 C286 1.3900 .
C282 C283 1.3900 .
C283 C284 1.3900 .
C284 C285 1.3900 .
C285 C286 1.3900 .
C291 C292 1.3900 .
C291 C296 1.3900 .
C292 C293 1.3900 .
C293 C294 1.3900 .
C294 C295 1.3900 .
C295 C296 1.3900 .
