#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180025 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/19/7031943.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_7031943
loop_
_publ_author_name
'Palmer, Joshua H.'
'Parkin, Gerard'
_publ_section_title
;
 Synthesis and structural characterization of
 tris(2-mercapto-1-methylbenzimidazolyl)hydroborato cadmium halide
 complexes, {[Tm(MeBenz)]Cd(μ-Cl)}2 and [Tm(MeBenz)]CdI: a rare example
 of cadmium in a trigonal bipyramidal sulfur-rich coordination
 environment.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13874
_journal_page_last               13882
_journal_paper_doi               10.1039/c4dt01820f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C54 H50 B2 Cd2 Cl20 N12 S6'
_chemical_formula_weight         2014.84
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                104.902(4)
_cell_angle_beta                 94.113(4)
_cell_angle_gamma                104.429(4)
_cell_formula_units_Z            3
_cell_length_a                   12.773(3)
_cell_length_b                   20.555(5)
_cell_length_c                   24.286(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.29
_cell_measurement_theta_min      2.30
_cell_volume                     5904(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70908
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.562
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5323
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       rod
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          1.080
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         5.971
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         24139
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0863P)²+83.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19891
_reflns_number_total             24139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01820f2.cif
_cod_data_source_block           tmcdclsolv
_cod_depositor_comments
'Adding full bibliography for 7031942--7031944.cif.'
_cod_original_cell_volume        5904(3)
_cod_database_code               7031943
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.309
_shelx_estimated_absorpt_t_max   0.826
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cl11_1 Cl 0.1429(3) 0.4249(2) 0.69077(13) 0.0896(13) Uani 1 1 d D U
Cl12_1 Cl 0.1027(2) 0.39222(14) 0.79804(15) 0.0610(8) Uani 1 1 d D U
Cl13_1 Cl 0.04240(19) 0.50946(12) 0.77312(13) 0.0486(6) Uani 1 1 d D U
C100_1 C 0.1356(8) 0.4592(5) 0.7638(4) 0.044(2) Uani 1 1 d D U
H10A_1 H 0.2094 0.4908 0.7826 0.053 Uiso 1 1 calc R U
Cl11_2 Cl -0.8545(3) 0.7428(2) 1.36418(12) 0.0736(10) Uani 1 1 d D U
Cl12_2 Cl -0.9051(3) 0.71127(17) 1.47025(16) 0.0685(9) Uani 1 1 d D U
Cl13_2 Cl -0.9668(2) 0.82594(14) 1.44061(14) 0.0551(7) Uani 1 1 d D U
C100_2 C -0.8702(8) 0.7776(5) 1.4355(4) 0.046(2) Uani 1 1 d D U
H10A_2 H -0.7982 0.8104 1.4560 0.055 Uiso 1 1 calc R U
Cl11_3 Cl -0.0433(3) 0.9465(2) 0.90597(16) 0.0766(10) Uani 1 1 d D U
Cl12_3 Cl -0.0802(3) 0.85324(17) 0.97980(18) 0.0872(13) Uani 1 1 d D U
Cl13_3 Cl 0.1382(2) 0.92565(13) 0.97098(11) 0.0448(6) Uani 1 1 d D U
C100_3 C 0.0047(7) 0.8861(5) 0.9322(4) 0.052(2) Uani 1 1 d D U
H10A_3 H 0.0067 0.8460 0.8991 0.062 Uiso 1 1 calc R U
Cl11_4 Cl 0.3209(3) 0.19429(19) 0.64995(17) 0.0765(10) Uani 1 1 d D U
Cl12_4 Cl 0.1698(2) 0.24835(14) 0.72019(15) 0.0610(8) Uani 1 1 d D U
Cl13_4 Cl 0.2275(2) 0.12446(16) 0.73360(13) 0.0560(7) Uani 1 1 d D U
C100_4 C 0.2061(7) 0.1724(4) 0.6846(4) 0.043(2) Uani 1 1 d D U
H10A_4 H 0.1435 0.1420 0.6543 0.051 Uiso 1 1 calc R U
Cl11_5 Cl -0.1598(2) 0.44081(14) 0.62217(17) 0.0652(9) Uani 1 1 d D U
Cl12_5 Cl -0.2214(2) 0.55740(18) 0.59650(14) 0.0614(8) Uani 1 1 d D U
Cl13_5 Cl -0.3150(2) 0.49902(16) 0.68579(14) 0.0577(7) Uani 1 1 d D U
C100_5 C -0.1977(7) 0.5176(4) 0.6509(4) 0.042(2) Uani 1 1 d D U
H10A_5 H -0.1360 0.5511 0.6803 0.050 Uiso 1 1 calc R U
Cl11_6 Cl -0.6765(2) 0.85920(14) 1.04601(13) 0.0502(6) Uani 1 1 d D U
Cl12_6 Cl -0.84558(18) 0.89087(11) 1.11322(11) 0.0398(5) Uani 1 1 d D U
Cl13_6 Cl -0.79618(19) 0.75817(11) 1.09835(11) 0.0398(5) Uani 1 1 d D U
C100_6 C -0.8034(6) 0.8241(4) 1.0649(4) 0.0318(17) Uani 1 1 d D U
H10A_6 H -0.8586 0.8032 1.0293 0.038 Uiso 1 1 calc R U
Cl11_7 Cl 0.7500(3) -0.07847(16) 0.07081(17) 0.0721(10) Uani 1 1 d D U
Cl12_7 Cl 0.5853(2) -0.0086(2) 0.05701(11) 0.0622(8) Uani 1 1 d D U
Cl13_7 Cl 0.63494(19) -0.03476(12) 0.16722(9) 0.0365(5) Uani 1 1 d D U
C100_7 C 0.6882(6) -0.0159(4) 0.1062(3) 0.0330(17) Uani 1 1 d D U
H10A_7 H 0.7451 0.0303 0.1196 0.040 Uiso 1 1 calc R U
Cl11_8 Cl -0.5864(3) 0.68540(15) 1.29010(11) 0.0561(7) Uani 1 1 d D U
Cl12_8 Cl -0.8147(2) 0.64901(19) 1.24323(13) 0.0696(10) Uani 1 1 d D U
Cl13_8 Cl -0.65024(18) 0.67033(11) 1.16986(9) 0.0331(4) Uani 1 1 d D U
C100_8 C -0.6845(6) 0.6408(5) 1.2300(3) 0.0355(19) Uani 1 1 d D U
H10A_8 H -0.6877 0.5900 1.2204 0.043 Uiso 1 1 calc R U
Cl11_9 Cl 0.1979(3) 0.3345(3) 0.56838(17) 0.1039(16) Uani 1 1 d D U
Cl12_9 Cl 0.4295(3) 0.37579(18) 0.61066(12) 0.0730(10) Uani 1 1 d D U
Cl13_9 Cl 0.3553(2) 0.35787(18) 0.49169(12) 0.0586(7) Uani 1 1 d D U
C100_9 C 0.3265(7) 0.3281(6) 0.5519(3) 0.053(3) Uani 1 1 d D U
H10A_9 H 0.3258 0.2776 0.5424 0.063 Uiso 1 1 calc R U
B1 B 0.3389(6) 0.0900(4) 0.3695(3) 0.0129(14) Uani 1 1 d . .
H1 H 0.413(6) 0.114(4) 0.352(3) 0.015 Uiso 1 1 d . U
B2 B -0.3462(6) 0.5672(4) 0.9613(3) 0.0104(13) Uani 1 1 d . .
H2 H -0.416(6) 0.538(4) 0.969(3) 0.013 Uiso 1 1 d . U
B3 B 0.3472(6) 0.7798(4) 0.7222(3) 0.0103(13) Uani 1 1 d . .
H3 H 0.418(6) 0.803(4) 0.706(3) 0.012 Uiso 1 1 d . U
Cd1 Cd 0.10359(4) 0.01467(3) 0.44398(2) 0.01794(13) Uani 1 1 d . .
Cd2 Cd -0.10136(4) 0.66193(3) 0.90429(2) 0.01945(13) Uani 1 1 d . .
Cd3 Cd 0.10705(4) 0.70033(3) 0.79146(2) 0.01798(13) Uani 1 1 d . .
Cl1 Cl -0.09703(13) -0.04259(10) 0.43953(7) 0.0199(3) Uani 1 1 d . .
Cl2 Cl 0.09316(13) 0.72911(9) 0.91194(8) 0.0211(4) Uani 1 1 d . .
Cl3 Cl -0.09115(13) 0.64179(9) 0.78413(8) 0.0215(4) Uani 1 1 d . .
N11 N 0.2965(4) 0.0139(3) 0.3316(2) 0.0128(11) Uani 1 1 d . .
N12 N 0.2009(5) -0.0929(3) 0.2821(3) 0.0198(12) Uani 1 1 d . .
N21 N 0.2553(4) 0.1328(3) 0.3665(2) 0.0131(11) Uani 1 1 d . .
N22 N 0.1447(5) 0.2014(3) 0.3835(3) 0.0167(12) Uani 1 1 d . .
N31 N 0.3827(4) 0.0960(3) 0.4332(2) 0.0134(11) Uani 1 1 d . .
N32 N 0.4281(5) 0.0802(3) 0.5175(3) 0.0201(13) Uani 1 1 d . .
N41 N -0.3062(5) 0.6395(3) 1.0067(2) 0.0161(12) Uani 1 1 d . .
N42 N -0.2153(5) 0.7326(3) 1.0756(3) 0.0220(13) Uani 1 1 d . .
N51 N -0.2619(4) 0.5244(3) 0.9610(2) 0.0131(11) Uani 1 1 d . .
N52 N -0.1439(4) 0.4626(3) 0.9404(2) 0.0127(11) Uani 1 1 d . .
N61 N -0.3827(4) 0.5724(3) 0.9002(2) 0.0127(11) Uani 1 1 d . .
N62 N -0.4197(5) 0.6042(3) 0.8222(3) 0.0183(12) Uani 1 1 d . .
N71 N 0.3049(4) 0.7033(3) 0.6817(2) 0.0147(11) Uani 1 1 d . .
N72 N 0.2096(5) 0.6002(4) 0.6242(3) 0.0318(16) Uani 1 1 d . .
N81 N 0.2636(4) 0.8220(3) 0.7183(2) 0.0126(11) Uani 1 1 d . .
N82 N 0.1502(4) 0.8882(3) 0.7322(3) 0.0148(11) Uani 1 1 d . .
N91 N 0.3884(4) 0.7827(3) 0.7848(2) 0.0096(10) Uani 1 1 d . .
N92 N 0.4363(5) 0.7621(3) 0.8667(3) 0.0181(12) Uani 1 1 d . .
S11 S 0.07231(14) -0.01487(10) 0.32994(8) 0.0193(4) Uani 1 1 d . .
S12 S 0.17962(15) 0.14842(10) 0.47188(7) 0.0193(4) Uani 1 1 d . .
S13 S 0.27298(14) -0.03266(10) 0.44644(8) 0.0200(4) Uani 1 1 d . .
S21 S -0.08151(14) 0.66771(10) 1.01591(8) 0.0214(4) Uani 1 1 d . .
S22 S -0.17242(13) 0.52986(9) 0.86086(7) 0.0149(3) Uani 1 1 d . .
S23 S -0.27066(14) 0.70748(9) 0.90340(9) 0.0206(4) Uani 1 1 d . .
S31 S 0.08088(14) 0.67477(10) 0.67696(8) 0.0222(4) Uani 1 1 d . .
S32 S 0.17826(14) 0.83389(9) 0.82081(7) 0.0167(3) Uani 1 1 d . .
S33 S 0.27507(13) 0.65451(9) 0.79634(8) 0.0172(3) Uani 1 1 d . .
C11 C 0.1939(5) -0.0300(4) 0.3145(3) 0.0155(13) Uani 1 1 d . .
C12 C 0.3700(6) -0.0231(4) 0.3096(3) 0.0168(14) Uani 1 1 d . .
C13 C 0.3097(6) -0.0909(4) 0.2783(3) 0.0204(15) Uani 1 1 d . .
C14 C 0.3590(7) -0.1416(4) 0.2517(3) 0.0272(17) Uani 1 1 d . .
H14A H 0.3176 -0.1875 0.2301 0.033 Uiso 1 1 calc R U
C15 C 0.4722(7) -0.1212(4) 0.2587(4) 0.0297(18) Uani 1 1 d . .
H15A H 0.5093 -0.1545 0.2421 0.036 Uiso 1 1 calc R U
C16 C 0.5337(6) -0.0533(4) 0.2892(3) 0.0202(15) Uani 1 1 d . .
H16A H 0.6110 -0.0410 0.2917 0.024 Uiso 1 1 calc R U
C17 C 0.4831(6) -0.0031(4) 0.3161(3) 0.0158(13) Uani 1 1 d . .
H17A H 0.5245 0.0428 0.3379 0.019 Uiso 1 1 calc R U
C18 C 0.1073(7) -0.1541(5) 0.2556(4) 0.035(2) Uani 1 1 d . .
H18A H 0.0452 -0.1386 0.2433 0.052 Uiso 1 1 calc R U
H18B H 0.0872 -0.1801 0.2836 0.052 Uiso 1 1 calc R U
H18C H 0.1269 -0.1845 0.2221 0.052 Uiso 1 1 calc R U
C21 C 0.1949(5) 0.1603(4) 0.4049(3) 0.0141(13) Uani 1 1 d . .
C22 C 0.2405(5) 0.1555(3) 0.3177(3) 0.0126(12) Uani 1 1 d . .
C23 C 0.1716(5) 0.1995(4) 0.3281(3) 0.0155(13) Uani 1 1 d . .
C24 C 0.1432(6) 0.2314(4) 0.2876(3) 0.0220(15) Uani 1 1 d . .
H24A H 0.0977 0.2619 0.2951 0.026 Uiso 1 1 calc R U
C25 C 0.1839(6) 0.2169(4) 0.2360(3) 0.0233(16) Uani 1 1 d . .
H25A H 0.1664 0.2382 0.2075 0.028 Uiso 1 1 calc R U
C26 C 0.2502(6) 0.1716(4) 0.2249(3) 0.0229(15) Uani 1 1 d . .
H26A H 0.2756 0.1619 0.1887 0.028 Uiso 1 1 calc R U
C27 C 0.2797(6) 0.1405(4) 0.2656(3) 0.0181(14) Uani 1 1 d . .
H27A H 0.3252 0.1100 0.2580 0.022 Uiso 1 1 calc R U
C28 C 0.0714(6) 0.2390(4) 0.4111(3) 0.0244(16) Uani 1 1 d . .
H28A H 0.0462 0.2204 0.4427 0.037 Uiso 1 1 calc R U
H28B H 0.0084 0.2329 0.3829 0.037 Uiso 1 1 calc R U
H28C H 0.1100 0.2889 0.4264 0.037 Uiso 1 1 calc R U
C31 C 0.3635(5) 0.0499(4) 0.4650(3) 0.0162(14) Uani 1 1 d . .
C32 C 0.4879(6) 0.1480(4) 0.5205(3) 0.0202(15) Uani 1 1 d . .
C33 C 0.4579(5) 0.1578(4) 0.4671(3) 0.0160(13) Uani 1 1 d . .
C34 C 0.5012(6) 0.2230(4) 0.4574(3) 0.0200(14) Uani 1 1 d . .
H34A H 0.4801 0.2313 0.4221 0.024 Uiso 1 1 calc R U
C35 C 0.5752(7) 0.2746(4) 0.5004(4) 0.0296(18) Uani 1 1 d . .
H35A H 0.6059 0.3188 0.4943 0.036 Uiso 1 1 calc R U
C36 C 0.6061(7) 0.2628(5) 0.5533(4) 0.0314(18) Uani 1 1 d . .
H36A H 0.6579 0.2992 0.5820 0.038 Uiso 1 1 calc R U
C37 C 0.5624(7) 0.1993(5) 0.5640(3) 0.0282(17) Uani 1 1 d . .
H37A H 0.5824 0.1914 0.5996 0.034 Uiso 1 1 calc R U
C38 C 0.4298(7) 0.0479(5) 0.5646(3) 0.0285(18) Uani 1 1 d . .
H38A H 0.4158 -0.0028 0.5487 0.043 Uiso 1 1 calc R U
H38B H 0.3731 0.0577 0.5881 0.043 Uiso 1 1 calc R U
H38C H 0.5015 0.0673 0.5887 0.043 Uiso 1 1 calc R U
C41 C -0.2053(6) 0.6784(4) 1.0326(3) 0.0203(15) Uani 1 1 d . .
C42 C -0.3821(6) 0.6719(4) 1.0328(3) 0.0166(14) Uani 1 1 d . .
C43 C -0.3247(6) 0.7300(4) 1.0770(3) 0.0224(15) Uani 1 1 d . .
C44 C -0.3767(7) 0.7744(4) 1.1105(4) 0.0295(18) Uani 1 1 d . .
H44A H -0.3373 0.8138 1.1414 0.035 Uiso 1 1 calc R U
C45 C -0.4896(7) 0.7578(4) 1.0962(4) 0.0310(18) Uani 1 1 d . .
H45A H -0.5280 0.7873 1.1176 0.037 Uiso 1 1 calc R U
C46 C -0.5476(6) 0.6997(4) 1.0520(3) 0.0246(16) Uani 1 1 d . .
H46A H -0.6247 0.6902 1.0439 0.029 Uiso 1 1 calc R U
C47 C -0.4948(6) 0.6549(4) 1.0190(3) 0.0169(14) Uani 1 1 d . .
H47A H -0.5341 0.6148 0.9886 0.020 Uiso 1 1 calc R U
C48 C -0.1254(7) 0.7854(5) 1.1165(4) 0.036(2) Uani 1 1 d . .
H48A H -0.0624 0.7665 1.1191 0.055 Uiso 1 1 calc R U
H48B H -0.1486 0.7975 1.1545 0.055 Uiso 1 1 calc R U
H48C H -0.1049 0.8274 1.1033 0.055 Uiso 1 1 calc R U
C51 C -0.1944(5) 0.5059(3) 0.9229(3) 0.0108(12) Uani 1 1 d . .
C52 C -0.2510(5) 0.4933(3) 1.0053(3) 0.0138(13) Uani 1 1 d . .
C53 C -0.1784(5) 0.4528(3) 0.9916(3) 0.0128(12) Uani 1 1 d . .
C54 C -0.1518(6) 0.4130(4) 1.0263(3) 0.0190(14) Uani 1 1 d . .
H54A H -0.1030 0.3851 1.0167 0.023 Uiso 1 1 calc R U
C55 C -0.2015(6) 0.4167(4) 1.0763(3) 0.0235(16) Uani 1 1 d . .
H55A H -0.1865 0.3902 1.1012 0.028 Uiso 1 1 calc R U
C56 C -0.2727(6) 0.4585(4) 1.0903(3) 0.0228(15) Uani 1 1 d . .
H56A H -0.3044 0.4600 1.1247 0.027 Uiso 1 1 calc R U
C57 C -0.2979(6) 0.4975(4) 1.0555(3) 0.0189(14) Uani 1 1 d . .
H57A H -0.3455 0.5261 1.0655 0.023 Uiso 1 1 calc R U
C58 C -0.0645(5) 0.4315(4) 0.9109(3) 0.0169(14) Uani 1 1 d . .
H58A H -0.0322 0.4594 0.8861 0.025 Uiso 1 1 calc R U
H58B H -0.1013 0.3835 0.8874 0.025 Uiso 1 1 calc R U
H58C H -0.0069 0.4308 0.9394 0.025 Uiso 1 1 calc R U
C61 C -0.3599(5) 0.6254(4) 0.8757(3) 0.0148(13) Uani 1 1 d . .
C62 C -0.4578(5) 0.5149(3) 0.8608(3) 0.0132(13) Uani 1 1 d . .
C63 C -0.4821(5) 0.5350(4) 0.8116(3) 0.0154(13) Uani 1 1 d . .
C64 C -0.5544(6) 0.4895(5) 0.7636(3) 0.0273(17) Uani 1 1 d . .
H64A H -0.5702 0.5035 0.7303 0.033 Uiso 1 1 calc R U
C65 C -0.6024(7) 0.4220(5) 0.7673(4) 0.0317(19) Uani 1 1 d . .
H65A H -0.6527 0.3891 0.7358 0.038 Uiso 1 1 calc R U
C66 C -0.5777(6) 0.4020(4) 0.8165(4) 0.0267(17) Uani 1 1 d . .
H66A H -0.6116 0.3556 0.8174 0.032 Uiso 1 1 calc R U
C67 C -0.5053(6) 0.4475(4) 0.8637(3) 0.0176(14) Uani 1 1 d . .
H67A H -0.4888 0.4333 0.8968 0.021 Uiso 1 1 calc R U
C68 C -0.4164(7) 0.6454(5) 0.7816(4) 0.0300(19) Uani 1 1 d . .
H68A H -0.3872 0.6953 0.8023 0.045 Uiso 1 1 calc R U
H68B H -0.4905 0.6369 0.7620 0.045 Uiso 1 1 calc R U
H68C H -0.3695 0.6320 0.7531 0.045 Uiso 1 1 calc R U
C71 C 0.2021(6) 0.6606(4) 0.6611(3) 0.0203(14) Uani 1 1 d . .
C72 C 0.3800(6) 0.6681(4) 0.6575(3) 0.0178(14) Uani 1 1 d . .
C73 C 0.3197(7) 0.6034(5) 0.6218(4) 0.0311(18) Uani 1 1 d . .
C74 C 0.3685(8) 0.5545(6) 0.5919(5) 0.048(3) Uani 1 1 d . .
H74A H 0.3270 0.5099 0.5676 0.057 Uiso 1 1 calc R U
C75 C 0.4832(8) 0.5751(5) 0.6000(5) 0.043(2) Uani 1 1 d . .
H75A H 0.5206 0.5435 0.5804 0.052 Uiso 1 1 calc R U
C76 C 0.5440(7) 0.6402(5) 0.6358(4) 0.0285(17) Uani 1 1 d . .
H76A H 0.6215 0.6519 0.6397 0.034 Uiso 1 1 calc R U
C77 C 0.4941(6) 0.6889(4) 0.6661(3) 0.0200(14) Uani 1 1 d . .
H77A H 0.5352 0.7332 0.6909 0.024 Uiso 1 1 calc R U
C78 C 0.1168(8) 0.5412(6) 0.5929(5) 0.053(3) Uani 1 1 d . .
H78A H 0.0558 0.5588 0.5826 0.080 Uiso 1 1 calc R U
H78B H 0.0946 0.5104 0.6173 0.080 Uiso 1 1 calc R U
H78C H 0.1379 0.5149 0.5578 0.080 Uiso 1 1 calc R U
C81 C 0.1993(5) 0.8478(3) 0.7553(3) 0.0104(12) Uani 1 1 d . .
C82 C 0.2534(5) 0.8464(3) 0.6700(3) 0.0127(12) Uani 1 1 d . .
C83 C 0.1832(5) 0.8889(3) 0.6792(3) 0.0129(12) Uani 1 1 d . .
C84 C 0.1584(6) 0.9230(4) 0.6391(3) 0.0201(15) Uani 1 1 d . .
H84A H 0.1116 0.9527 0.6458 0.024 Uiso 1 1 calc R U
C85 C 0.2057(7) 0.9113(4) 0.5889(3) 0.0271(17) Uani 1 1 d . .
H85A H 0.1899 0.9327 0.5602 0.033 Uiso 1 1 calc R U
C86 C 0.2765(6) 0.8684(4) 0.5800(3) 0.0250(16) Uani 1 1 d . .
H86A H 0.3094 0.8626 0.5459 0.030 Uiso 1 1 calc R U
C87 C 0.2997(6) 0.8342(4) 0.6195(3) 0.0209(15) Uani 1 1 d . .
H87A H 0.3453 0.8037 0.6125 0.025 Uiso 1 1 calc R U
C88 C 0.0763(6) 0.9270(4) 0.7593(3) 0.0199(14) Uani 1 1 d . .
H88A H 0.0427 0.9051 0.7875 0.030 Uiso 1 1 calc R U
H88B H 0.0191 0.9260 0.7297 0.030 Uiso 1 1 calc R U
H88C H 0.1176 0.9756 0.7787 0.030 Uiso 1 1 calc R U
C91 C 0.3680(5) 0.7354(3) 0.8154(3) 0.0109(12) Uani 1 1 d . .
C92 C 0.4696(5) 0.8420(4) 0.8186(3) 0.0142(13) Uani 1 1 d . .
C93 C 0.5009(6) 0.8283(4) 0.8698(3) 0.0197(14) Uani 1 1 d . .
C94 C 0.5848(6) 0.8765(5) 0.9123(3) 0.0300(18) Uani 1 1 d . .
H94A H 0.6065 0.8669 0.9469 0.036 Uiso 1 1 calc R U
C95 C 0.6333(7) 0.9381(5) 0.9009(4) 0.034(2) Uani 1 1 d . .
H95A H 0.6918 0.9716 0.9279 0.041 Uiso 1 1 calc R U
C96 C 0.5992(6) 0.9528(4) 0.8509(4) 0.0284(18) Uani 1 1 d . .
H96A H 0.6338 0.9968 0.8455 0.034 Uiso 1 1 calc R U
C97 C 0.5158(6) 0.9053(4) 0.8082(3) 0.0189(14) Uani 1 1 d . .
H97A H 0.4926 0.9159 0.7743 0.023 Uiso 1 1 calc R U
C98 C 0.4369(6) 0.7297(5) 0.9136(3) 0.0275(17) Uani 1 1 d . .
H98A H 0.4312 0.6798 0.8978 0.041 Uiso 1 1 calc R U
H98B H 0.3747 0.7348 0.9340 0.041 Uiso 1 1 calc R U
H98C H 0.5051 0.7527 0.9403 0.041 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 0.0000 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'
Cl Cl 0.1484 0.1585 '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_3
Cl11_1 C100_1 Cl13_1 111.4(5) .
Cl11_1 C100_1 Cl12_1 111.2(5) .
Cl13_1 C100_1 Cl12_1 110.8(5) .
Cl11_2 C100_2 Cl13_2 111.6(5) .
Cl11_2 C100_2 Cl12_2 111.1(5) .
Cl13_2 C100_2 Cl12_2 110.8(5) .
Cl11_3 C100_3 Cl13_3 110.5(5) .
Cl11_3 C100_3 Cl12_3 111.8(5) .
Cl13_3 C100_3 Cl12_3 107.5(5) .
Cl11_4 C100_4 Cl12_4 110.8(5) .
Cl11_4 C100_4 Cl13_4 112.1(5) .
Cl12_4 C100_4 Cl13_4 110.4(5) .
Cl11_5 C100_5 Cl12_5 110.6(5) .
Cl11_5 C100_5 Cl13_5 110.3(5) .
Cl12_5 C100_5 Cl13_5 111.1(5) .
Cl11_6 C100_6 Cl13_6 110.3(4) .
Cl11_6 C100_6 Cl12_6 110.5(4) .
Cl13_6 C100_6 Cl12_6 109.0(4) .
Cl11_7 C100_7 Cl13_7 112.4(4) .
Cl11_7 C100_7 Cl12_7 109.4(5) .
Cl13_7 C100_7 Cl12_7 111.2(4) .
Cl11_8 C100_8 Cl12_8 111.6(4) .
Cl11_8 C100_8 Cl13_8 111.3(4) .
Cl12_8 C100_8 Cl13_8 109.5(5) .
Cl11_9 C100_9 Cl13_9 110.4(6) .
Cl11_9 C100_9 Cl12_9 111.3(5) .
Cl13_9 C100_9 Cl12_9 109.9(5) .
N11 B1 N21 112.8(5) .
N11 B1 N31 112.9(5) .
N21 B1 N31 112.1(5) .
N41 B2 N51 111.8(5) .
N41 B2 N61 112.6(5) .
N51 B2 N61 112.7(5) .
N81 B3 N91 113.7(5) .
N81 B3 N71 111.8(5) .
N91 B3 N71 112.7(5) .
Cl1 Cd1 S12 121.14(6) .
Cl1 Cd1 S13 132.12(6) .
S12 Cd1 S13 105.40(6) .
Cl1 Cd1 S11 88.58(6) .
S12 Cd1 S11 100.47(6) .
S13 Cd1 S11 93.84(6) .
Cl1 Cd1 Cl1 81.98(6) 2_556
S12 Cd1 Cl1 81.53(6) 2_556
S13 Cd1 Cl1 95.16(6) 2_556
S11 Cd1 Cl1 169.90(5) 2_556
Cl2 Cd2 S22 123.56(6) .
Cl2 Cd2 S23 127.93(6) .
S22 Cd2 S23 105.42(6) .
Cl2 Cd2 S21 92.74(6) .
S22 Cd2 S21 99.25(6) .
S23 Cd2 S21 96.05(6) .
Cl2 Cd2 Cl3 81.95(5) .
S22 Cd2 Cl3 76.08(5) .
S23 Cd2 Cl3 94.80(6) .
S21 Cd2 Cl3 169.01(6) .
Cl3 Cd3 S32 120.64(6) .
Cl3 Cd3 S33 131.65(6) .
S32 Cd3 S33 106.29(6) .
Cl3 Cd3 S31 88.73(6) .
S32 Cd3 S31 99.46(6) .
S33 Cd3 S31 94.83(6) .
Cl3 Cd3 Cl2 81.94(5) .
S32 Cd3 Cl2 80.71(5) .
S33 Cd3 Cl2 95.55(6) .
S31 Cd3 Cl2 169.12(5) .
Cd1 Cl1 Cd1 98.02(6) 2_556
Cd2 Cl2 Cd3 97.84(6) .
Cd3 Cl3 Cd2 97.96(6) .
C11 N11 C12 108.0(6) .
C11 N11 B1 131.7(6) .
C12 N11 B1 120.2(6) .
C11 N12 C13 110.1(6) .
C11 N12 C18 124.8(6) .
C13 N12 C18 125.0(6) .
C21 N21 C22 107.6(5) .
C21 N21 B1 133.2(6) .
C22 N21 B1 119.0(5) .
C21 N22 C23 108.5(5) .
C21 N22 C28 126.7(6) .
C23 N22 C28 124.7(6) .
C31 N31 C33 108.0(6) .
C31 N31 B1 132.1(6) .
C33 N31 B1 119.9(5) .
C31 N32 C32 109.7(6) .
C31 N32 C38 125.4(7) .
C32 N32 C38 124.9(7) .
C41 N41 C42 108.3(6) .
C41 N41 B2 131.2(6) .
C42 N41 B2 120.1(6) .
C41 N42 C43 110.2(6) .
C41 N42 C48 125.8(6) .
C43 N42 C48 124.0(7) .
C51 N51 C52 107.9(5) .
C51 N51 B2 132.7(5) .
C52 N51 B2 119.3(5) .
C51 N52 C53 109.2(5) .
C51 N52 C58 125.5(5) .
C53 N52 C58 125.2(5) .
C61 N61 C62 108.0(5) .
C61 N61 B2 132.5(6) .
C62 N61 B2 119.4(5) .
C61 N62 C63 108.8(5) .
C61 N62 C68 126.1(6) .
C63 N62 C68 125.0(6) .
C71 N71 C72 108.3(6) .
C71 N71 B3 131.7(6) .
C72 N71 B3 119.9(5) .
C71 N72 C73 109.2(7) .
C71 N72 C78 125.1(7) .
C73 N72 C78 125.7(7) .
C81 N81 C82 107.8(5) .
C81 N81 B3 133.6(5) .
C82 N81 B3 118.4(5) .
C81 N82 C83 109.2(5) .
C81 N82 C88 125.9(6) .
C83 N82 C88 124.8(5) .
C91 N91 C92 107.8(5) .
C91 N91 B3 132.9(5) .
C92 N91 B3 119.1(5) .
C91 N92 C93 109.4(6) .
C91 N92 C98 126.3(6) .
C93 N92 C98 124.1(6) .
C11 S11 Cd1 100.5(2) .
C21 S12 Cd1 100.1(2) .
C31 S13 Cd1 93.2(2) .
C41 S21 Cd2 101.2(3) .
C51 S22 Cd2 99.2(2) .
C61 S23 Cd2 94.0(2) .
C71 S31 Cd3 101.8(3) .
C81 S32 Cd3 100.6(2) .
C91 S33 Cd3 95.3(2) .
N12 C11 N11 108.4(6) .
N12 C11 S11 122.5(5) .
N11 C11 S11 129.1(5) .
C17 C12 C13 121.1(6) .
C17 C12 N11 130.8(7) .
C13 C12 N11 108.0(6) .
N12 C13 C14 132.1(7) .
N12 C13 C12 105.5(6) .
C14 C13 C12 122.4(7) .
C15 C14 C13 116.0(7) .
C14 C15 C16 122.3(7) .
C15 C16 C17 121.0(7) .
C12 C17 C16 117.1(7) .
N21 C21 N22 109.9(6) .
N21 C21 S12 127.9(5) .
N22 C21 S12 122.1(5) .
C27 C22 N21 131.1(6) .
C27 C22 C23 120.8(6) .
N21 C22 C23 108.1(6) .
C24 C23 C22 121.7(6) .
C24 C23 N22 132.5(6) .
C22 C23 N22 105.8(6) .
C25 C24 C23 117.1(7) .
C24 C25 C26 121.4(7) .
C27 C26 C25 121.4(7) .
C22 C27 C26 117.5(6) .
N31 C31 N32 108.5(6) .
N31 C31 S13 128.2(5) .
N32 C31 S13 123.3(5) .
C37 C32 N32 131.6(7) .
C37 C32 C33 122.9(7) .
N32 C32 C33 105.5(6) .
N31 C33 C34 132.3(6) .
N31 C33 C32 108.3(6) .
C34 C33 C32 119.4(7) .
C35 C34 C33 118.4(7) .
C34 C35 C36 121.1(8) .
C37 C36 C35 121.3(8) .
C36 C37 C32 116.9(7) .
N41 C41 N42 108.0(6) .
N41 C41 S21 129.0(6) .
N42 C41 S21 123.0(6) .
C43 C42 C47 121.9(6) .
C43 C42 N41 107.8(6) .
C47 C42 N41 130.2(7) .
C42 C43 N42 105.6(6) .
C42 C43 C44 121.9(7) .
N42 C43 C44 132.4(7) .
C43 C44 C45 116.3(8) .
C46 C45 C44 122.2(7) .
C45 C46 C47 121.2(7) .
C42 C47 C46 116.6(7) .
N52 C51 N51 109.1(5) .
N52 C51 S22 122.6(5) .
N51 C51 S22 128.3(5) .
C57 C52 C53 121.1(6) .
C57 C52 N51 131.4(6) .
C53 C52 N51 107.5(6) .
N52 C53 C54 131.6(6) .
N52 C53 C52 106.2(5) .
C54 C53 C52 122.2(6) .
C53 C54 C55 116.0(6) .
C56 C55 C54 121.5(6) .
C57 C56 C55 121.6(7) .
C56 C57 C52 117.6(6) .
N61 C61 N62 109.2(6) .
N61 C61 S23 128.4(5) .
N62 C61 S23 122.3(5) .
C67 C62 N61 131.5(6) .
C67 C62 C63 120.8(6) .
N61 C62 C63 107.7(6) .
C64 C63 N62 131.4(7) .
C64 C63 C62 122.4(7) .
N62 C63 C62 106.2(6) .
C63 C64 C65 116.2(7) .
C64 C65 C66 121.3(7) .
C67 C66 C65 122.0(7) .
C66 C67 C62 117.3(7) .
N71 C71 N72 108.4(6) .
N71 C71 S31 128.8(6) .
N72 C71 S31 122.8(6) .
C73 C72 C77 122.5(7) .
C73 C72 N71 107.1(6) .
C77 C72 N71 130.3(7) .
C72 C73 C74 122.2(8) .
C72 C73 N72 107.0(7) .
C74 C73 N72 130.8(8) .
C73 C74 C75 115.7(9) .
C76 C75 C74 122.1(8) .
C75 C76 C77 121.8(8) .
C72 C77 C76 115.6(7) .
N81 C81 N82 108.9(5) .
N81 C81 S32 128.1(5) .
N82 C81 S32 123.0(5) .
C87 C82 C83 121.4(6) .
C87 C82 N81 130.9(6) .
C83 C82 N81 107.7(6) .
N82 C83 C82 106.4(5) .
N82 C83 C84 131.9(6) .
C82 C83 C84 121.7(6) .
C85 C84 C83 116.8(6) .
C84 C85 C86 121.0(7) .
C87 C86 C85 121.9(7) .
C86 C87 C82 117.1(7) .
N91 C91 N92 108.7(5) .
N91 C91 S33 128.4(5) .
N92 C91 S33 122.8(5) .
C97 C92 C93 121.6(6) .
C97 C92 N91 130.7(6) .
C93 C92 N91 107.7(6) .
N92 C93 C92 106.3(6) .
N92 C93 C94 131.8(7) .
C92 C93 C94 121.9(7) .
C95 C94 C93 116.4(8) .
C94 C95 C96 121.6(7) .
C95 C96 C97 122.7(8) .
C92 C97 C96 115.7(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl11_1 C100_1 1.750(8) .
Cl12_1 C100_1 1.766(9) .
Cl13_1 C100_1 1.750(8) .
Cl11_2 C100_2 1.743(8) .
Cl12_2 C100_2 1.763(9) .
Cl13_2 C100_2 1.760(8) .
Cl11_3 C100_3 1.748(9) .
Cl12_3 C100_3 1.783(9) .
Cl13_3 C100_3 1.772(9) .
Cl11_4 C100_4 1.761(8) .
Cl12_4 C100_4 1.767(8) .
Cl13_4 C100_4 1.776(9) .
Cl11_5 C100_5 1.754(8) .
Cl12_5 C100_5 1.769(9) .
Cl13_5 C100_5 1.781(8) .
Cl11_6 C100_6 1.748(8) .
Cl12_6 C100_6 1.783(8) .
Cl13_6 C100_6 1.767(8) .
Cl11_7 C100_7 1.747(8) .
Cl12_7 C100_7 1.772(8) .
Cl13_7 C100_7 1.766(8) .
Cl11_8 C100_8 1.738(8) .
Cl12_8 C100_8 1.757(8) .
Cl13_8 C100_8 1.763(8) .
Cl11_9 C100_9 1.747(9) .
Cl12_9 C100_9 1.760(9) .
Cl13_9 C100_9 1.753(9) .
B1 N11 1.533(9) .
B1 N21 1.553(8) .
B1 N31 1.568(9) .
B2 N41 1.543(9) .
B2 N51 1.549(9) .
B2 N61 1.561(8) .
B3 N81 1.547(9) .
B3 N91 1.554(8) .
B3 N71 1.561(9) .
Cd1 Cl1 2.5210(18) .
Cd1 S12 2.565(2) .
Cd1 S13 2.5868(18) .
Cd1 S11 2.656(2) .
Cd1 Cl1 2.7502(18) 2_556
Cd2 Cl2 2.4913(18) .
Cd2 S22 2.5433(19) .
Cd2 S23 2.5624(18) .
Cd2 S21 2.673(2) .
Cd2 Cl3 2.857(2) .
Cd3 Cl3 2.4891(17) .
Cd3 S32 2.5552(19) .
Cd3 S33 2.5565(18) .
Cd3 S31 2.674(2) .
Cd3 Cl2 2.860(2) .
Cl1 Cd1 2.7502(18) 2_556
N11 C11 1.358(9) .
N11 C12 1.401(8) .
N12 C11 1.358(9) .
N12 C13 1.391(9) .
N12 C18 1.467(10) .
N21 C21 1.354(8) .
N21 C22 1.397(8) .
N22 C21 1.357(9) .
N22 C23 1.406(9) .
N22 C28 1.452(9) .
N31 C31 1.358(8) .
N31 C33 1.398(9) .
N32 C31 1.370(9) .
N32 C32 1.393(10) .
N32 C38 1.465(9) .
N41 C41 1.345(9) .
N41 C42 1.406(8) .
N42 C41 1.357(10) .
N42 C43 1.388(9) .
N42 C48 1.464(10) .
N51 C51 1.358(8) .
N51 C52 1.401(8) .
N52 C51 1.353(8) .
N52 C53 1.394(8) .
N52 C58 1.464(8) .
N61 C61 1.353(8) .
N61 C62 1.398(9) .
N62 C61 1.365(9) .
N62 C63 1.393(9) .
N62 C68 1.452(9) .
N71 C71 1.360(9) .
N71 C72 1.414(9) .
N72 C71 1.362(10) .
N72 C73 1.397(10) .
N72 C78 1.460(11) .
N81 C81 1.356(8) .
N81 C82 1.400(8) .
N82 C81 1.360(8) .
N82 C83 1.384(9) .
N82 C88 1.467(8) .
N91 C91 1.357(8) .
N91 C92 1.403(8) .
N92 C91 1.366(9) .
N92 C93 1.383(9) .
N92 C98 1.460(9) .
S11 C11 1.706(7) .
S12 C21 1.724(7) .
S13 C31 1.725(7) .
S21 C41 1.712(7) .
S22 C51 1.722(6) .
S23 C61 1.716(7) .
S31 C71 1.698(7) .
S32 C81 1.715(6) .
S33 C91 1.712(7) .
C12 C17 1.385(10) .
C12 C13 1.397(10) .
C13 C14 1.392(10) .
C14 C15 1.386(12) .
C15 C16 1.396(11) .
C16 C17 1.399(9) .
C22 C27 1.384(10) .
C22 C23 1.401(9) .
C23 C24 1.388(9) .
C24 C25 1.381(11) .
C25 C26 1.398(11) .
C26 C27 1.385(10) .
C32 C37 1.385(11) .
C32 C33 1.403(10) .
C33 C34 1.403(10) .
C34 C35 1.376(12) .
C35 C36 1.414(12) .
C36 C37 1.384(12) .
C42 C43 1.381(11) .
C42 C47 1.388(10) .
C43 C44 1.390(11) .
C44 C45 1.393(12) .
C45 C46 1.383(12) .
C46 C47 1.398(10) .
C52 C57 1.389(9) .
C52 C53 1.397(9) .
C53 C54 1.395(9) .
C54 C55 1.403(10) .
C55 C56 1.402(11) .
C56 C57 1.378(10) .
C62 C67 1.389(9) .
C62 C63 1.401(9) .
C63 C64 1.393(10) .
C64 C65 1.399(13) .
C65 C66 1.400(12) .
C66 C67 1.382(11) .
C72 C73 1.383(11) .
C72 C77 1.397(10) .
C73 C74 1.389(12) .
C74 C75 1.404(14) .
C75 C76 1.392(14) .
C76 C77 1.397(11) .
C82 C87 1.390(10) .
C82 C83 1.392(9) .
C83 C84 1.399(9) .
C84 C85 1.392(11) .
C85 C86 1.405(11) .
C86 C87 1.383(10) .
C92 C97 1.383(10) .
C92 C93 1.398(10) .
C93 C94 1.407(10) .
C94 C95 1.369(13) .
C95 C96 1.391(13) .
C96 C97 1.401(10) .
