#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007631.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_7007631
loop_
_publ_author_name
'Melnick, Jonathan G.'
'Parkin, Gerard'
_publ_section_title
;
 Methyl and arylchalcogenolate complexes of cadmium in a sulfur rich
 coordination environment: syntheses and structural characterization of
 the tris(2-mercapto-1-tert-butylimidazolyl)hydroborato cadmium
 complexes [Tm(Bu(t))]CdMe, and [Tm(Bu(t))]CdEAr (E = O, S, Se, Te) and
 analysis of the bonding in chalcogenolate compounds.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4207
_journal_page_last               4210
_journal_paper_doi               10.1039/b607916d
_journal_year                    2006
_chemical_formula_sum            'C46 H55 B Cd N6 O S3'
_chemical_formula_weight         927.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.560(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.379(3)
_cell_length_b                   10.8272(13)
_cell_length_c                   21.656(3)
_cell_measurement_reflns_used    1242
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      17.900
_cell_measurement_theta_min      2.612
_cell_volume                     4608.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1125
_diffrn_reflns_av_sigmaI/netI    0.1887
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12510
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.7809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0133P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2642
_reflns_number_total             5652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607916d.txt
_cod_data_source_block           cdophs10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4608.8(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.18429(4) 0.08522(7) 0.91011(3) 0.0390(2) Uani 1 1 d . . .
O O 0.1870(3) 0.1524(5) 0.8201(3) 0.0411(19) Uani 1 1 d . . .
S1 S 0.09875(12) 0.1679(2) 0.94615(11) 0.0422(8) Uani 1 1 d . . .
S2 S 0.29700(12) 0.1258(2) 1.01981(12) 0.0447(8) Uani 1 1 d . . .
S3 S 0.16659(13) -0.1453(2) 0.91544(12) 0.0425(8) Uani 1 1 d . . .
B B 0.2023(7) -0.0382(12) 1.0803(6) 0.039(4) Uani 1 1 d . . .
H1 H 0.205(3) -0.072(6) 1.124(3) 0.007(18) Uiso 1 1 d . . .
N11 N 0.1933(4) 0.1066(8) 1.0823(4) 0.039(2) Uani 1 1 d . . .
N12 N 0.1752(4) 0.3101(8) 1.0634(4) 0.041(2) Uani 1 1 d . . .
N21 N 0.2676(4) -0.0725(9) 1.0791(4) 0.036(2) Uani 1 1 d . . .
N22 N 0.3571(4) -0.1041(9) 1.0648(4) 0.036(2) Uani 1 1 d . . .
N31 N 0.1352(4) -0.0976(7) 1.0213(3) 0.040(2) Uani 1 1 d . . .
N32 N 0.0485(4) -0.1612(6) 0.9244(4) 0.035(2) Uani 1 1 d . . .
C11 C 0.1585(5) 0.1974(10) 1.0345(4) 0.031(3) Uani 1 1 d . . .
C12 C 0.2327(5) 0.1703(11) 1.1453(4) 0.048(3) Uani 1 1 d . . .
H12A H 0.2623 0.1333 1.1886 0.057 Uiso 1 1 calc R . .
C13 C 0.2219(5) 0.2902(10) 1.1346(5) 0.048(3) Uani 1 1 d . . .
H13A H 0.2420 0.3521 1.1690 0.058 Uiso 1 1 calc R . .
C14 C 0.1518(5) 0.4347(10) 1.0304(5) 0.045(3) Uani 1 1 d . . .
C15 C 0.1672(5) 0.4444(9) 0.9689(4) 0.064(3) Uani 1 1 d . . .
H15A H 0.1424 0.3808 0.9346 0.097 Uiso 1 1 calc R . .
H15B H 0.2156 0.4336 0.9861 0.097 Uiso 1 1 calc R . .
H15C H 0.1533 0.5250 0.9471 0.097 Uiso 1 1 calc R . .
C16 C 0.1919(5) 0.5329(8) 1.0853(4) 0.068(4) Uani 1 1 d . . .
H16A H 0.1816 0.5270 1.1240 0.103 Uiso 1 1 calc R . .
H16B H 0.1793 0.6142 1.0641 0.103 Uiso 1 1 calc R . .
H16C H 0.2402 0.5200 1.1028 0.103 Uiso 1 1 calc R . .
C17 C 0.0775(5) 0.4494(8) 1.0090(4) 0.056(3) Uani 1 1 d . . .
H17A H 0.0712 0.4429 1.0502 0.084 Uiso 1 1 calc R . .
H17B H 0.0516 0.3851 0.9757 0.084 Uiso 1 1 calc R . .
H17C H 0.0619 0.5296 0.9872 0.084 Uiso 1 1 calc R . .
C21 C 0.3069(6) -0.0235(9) 1.0552(4) 0.035(3) Uani 1 1 d . . .
C22 C 0.2932(6) -0.1890(10) 1.1064(5) 0.048(3) Uani 1 1 d . . .
H22A H 0.2757 -0.2446 1.1270 0.057 Uiso 1 1 calc R . .
C23 C 0.3475(6) -0.2060(10) 1.0974(5) 0.049(3) Uani 1 1 d . . .
H23A H 0.3751 -0.2769 1.1112 0.059 Uiso 1 1 calc R . .
C24 C 0.4095(5) -0.0865(11) 1.0407(5) 0.048(3) Uani 1 1 d . . .
C25 C 0.4537(5) 0.0249(9) 1.0744(5) 0.075(4) Uani 1 1 d . . .
H25A H 0.4257 0.0987 1.0608 0.112 Uiso 1 1 calc R . .
H25B H 0.4878 0.0315 1.0590 0.112 Uiso 1 1 calc R . .
H25C H 0.4760 0.0160 1.1251 0.112 Uiso 1 1 calc R . .
C26 C 0.4555(5) -0.2029(9) 1.0632(5) 0.077(4) Uani 1 1 d . . .
H26A H 0.4795 -0.2085 1.1141 0.116 Uiso 1 1 calc R . .
H26B H 0.4881 -0.1970 1.0458 0.116 Uiso 1 1 calc R . .
H26C H 0.4275 -0.2759 1.0438 0.116 Uiso 1 1 calc R . .
C27 C 0.3742(4) -0.0780(10) 0.9607(4) 0.070(3) Uani 1 1 d . . .
H27A H 0.3453 -0.0054 0.9456 0.106 Uiso 1 1 calc R . .
H27B H 0.3466 -0.1512 0.9407 0.106 Uiso 1 1 calc R . .
H27C H 0.4080 -0.0721 0.9450 0.106 Uiso 1 1 calc R . .
C31 C 0.1152(5) -0.1355(7) 0.9551(5) 0.026(3) Uani 1 1 d . . .
C32 C 0.0810(5) -0.1081(9) 1.0336(5) 0.049(3) Uani 1 1 d . . .
H32A H 0.0809 -0.0907 1.0761 0.059 Uiso 1 1 calc R . .
C33 C 0.0275(5) -0.1482(8) 0.9736(5) 0.039(3) Uani 1 1 d . . .
H33A H -0.0165 -0.1643 0.9669 0.047 Uiso 1 1 calc R . .
C34 C 0.0005(5) -0.1960(10) 0.8477(4) 0.042(3) Uani 1 1 d . . .
C35 C 0.0234(4) -0.3198(8) 0.8292(4) 0.057(3) Uani 1 1 d . . .
H35A H 0.0685 -0.3099 0.8338 0.086 Uiso 1 1 calc R . .
H35B H -0.0084 -0.3427 0.7812 0.086 Uiso 1 1 calc R . .
H35C H 0.0245 -0.3839 0.8610 0.086 Uiso 1 1 calc R . .
C36 C -0.0703(5) -0.2128(8) 0.8395(4) 0.058(3) Uani 1 1 d . . .
H36A H -0.0855 -0.1358 0.8503 0.087 Uiso 1 1 calc R . .
H36B H -0.0693 -0.2766 0.8715 0.087 Uiso 1 1 calc R . .
H36C H -0.1015 -0.2369 0.7915 0.087 Uiso 1 1 calc R . .
C37 C 0.0000(4) -0.0888(9) 0.8016(4) 0.058(3) Uani 1 1 d . . .
H37A H -0.0152 -0.0144 0.8148 0.087 Uiso 1 1 calc R . .
H37B H -0.0307 -0.1078 0.7527 0.087 Uiso 1 1 calc R . .
H37C H 0.0455 -0.0762 0.8081 0.087 Uiso 1 1 calc R . .
C41 C 0.2398(6) 0.1252(10) 0.8122(4) 0.037(3) Uani 1 1 d . . .
C42 C 0.2955(6) 0.2086(11) 0.8354(5) 0.040(3) Uani 1 1 d . . .
C43 C 0.3526(6) 0.1811(13) 0.8280(5) 0.063(4) Uani 1 1 d . . .
H43A H 0.3883 0.2386 0.8432 0.076 Uiso 1 1 calc R . .
C44 C 0.3577(6) 0.0701(14) 0.7983(5) 0.067(4) Uani 1 1 d . . .
H44A H 0.3964 0.0526 0.7934 0.080 Uiso 1 1 calc R . .
C45 C 0.3053(6) -0.0132(11) 0.7764(5) 0.060(4) Uani 1 1 d . . .
H45A H 0.3088 -0.0885 0.7568 0.072 Uiso 1 1 calc R . .
C46 C 0.2473(6) 0.0101(11) 0.7823(5) 0.043(3) Uani 1 1 d . . .
C51 C 0.2970(6) 0.3273(12) 0.8703(5) 0.053(3) Uani 1 1 d . . .
C52 C 0.3533(6) 0.3658(12) 0.9312(6) 0.082(4) Uani 1 1 d . . .
H52A H 0.3918 0.3144 0.9511 0.098 Uiso 1 1 calc R . .
C53 C 0.3557(7) 0.4779(14) 0.9647(6) 0.084(5) Uani 1 1 d . . .
H53A H 0.3952 0.4994 1.0063 0.100 Uiso 1 1 calc R . .
C54 C 0.3006(7) 0.5572(12) 0.9371(7) 0.091(5) Uani 1 1 d . . .
H54A H 0.3013 0.6332 0.9584 0.109 Uiso 1 1 calc R . .
C55 C 0.2445(6) 0.5180(11) 0.8765(6) 0.058(3) Uani 1 1 d . . .
H55A H 0.2060 0.5693 0.8566 0.070 Uiso 1 1 calc R . .
C56 C 0.2420(6) 0.4055(13) 0.8431(5) 0.058(3) Uani 1 1 d . . .
H56A H 0.2024 0.3836 0.8018 0.070 Uiso 1 1 calc R . .
C61 C 0.1912(5) -0.0819(12) 0.7546(4) 0.038(3) Uani 1 1 d . . .
C62 C 0.2041(6) -0.2086(13) 0.7605(5) 0.053(3) Uani 1 1 d . . .
H62A H 0.2490 -0.2367 0.7873 0.064 Uiso 1 1 calc R . .
C63 C 0.1529(8) -0.2927(12) 0.7282(6) 0.076(4) Uani 1 1 d . . .
H63A H 0.1634 -0.3772 0.7308 0.091 Uiso 1 1 calc R . .
C64 C 0.0864(7) -0.2551(12) 0.6920(5) 0.066(4) Uani 1 1 d . . .
H64A H 0.0513 -0.3139 0.6716 0.079 Uiso 1 1 calc R . .
C65 C 0.0712(6) -0.1322(12) 0.6856(5) 0.056(4) Uani 1 1 d . . .
H65A H 0.0258 -0.1059 0.6596 0.067 Uiso 1 1 calc R . .
C66 C 0.1228(5) -0.0461(10) 0.7175(4) 0.046(3) Uani 1 1 d . . .
H66A H 0.1117 0.0382 0.7141 0.056 Uiso 1 1 calc R . .
C101 C 0.4025(14) 0.640(2) 0.8323(16) 0.45(3) Uani 1 1 d . . .
H10A H 0.3629 0.5878 0.8073 0.676 Uiso 1 1 calc R . .
H10B H 0.3925 0.7226 0.8125 0.676 Uiso 1 1 calc R . .
H10C H 0.4142 0.6438 0.8816 0.676 Uiso 1 1 calc R . .
C102 C 0.4542(10) 0.5940(14) 0.8264(9) 0.235(18) Uani 1 1 d G . .
C103 C 0.4268(5) 0.4908(18) 0.7840(8) 0.178(11) Uani 1 1 d G . .
H10D H 0.3812 0.4687 0.7685 0.213 Uiso 1 1 calc R . .
C104 C 0.4669(11) 0.4202(10) 0.7644(6) 0.30(2) Uani 1 1 d G . .
H10E H 0.4484 0.3503 0.7357 0.363 Uiso 1 1 calc R . .
C105 C 0.5343(10) 0.4528(15) 0.7872(10) 0.237(16) Uani 1 1 d G . .
H10F H 0.5614 0.4051 0.7740 0.285 Uiso 1 1 calc R . .
C106 C 0.5616(5) 0.556(2) 0.8297(8) 0.253(16) Uani 1 1 d G . .
H10G H 0.6072 0.5782 0.8452 0.303 Uiso 1 1 calc R . .
C107 C 0.5216(11) 0.6267(11) 0.8493(6) 0.173(11) Uani 1 1 d G . .
H10H H 0.5401 0.6965 0.8780 0.208 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O Cd S3 117.07(17) . . ?
O Cd S2 110.49(17) . . ?
S3 Cd S2 103.54(8) . . ?
O Cd S1 121.31(18) . . ?
S3 Cd S1 100.07(8) . . ?
S2 Cd S1 101.99(8) . . ?
C41 O Cd 118.1(5) . . ?
C11 S1 Cd 96.0(3) . . ?
C21 S2 Cd 96.3(3) . . ?
C31 S3 Cd 96.7(3) . . ?
N21 B N31 116.1(9) . . ?
N21 B N11 112.3(9) . . ?
N31 B N11 110.0(9) . . ?
C11 N11 C12 104.4(9) . . ?
C11 N11 B 136.4(8) . . ?
C12 N11 B 118.9(8) . . ?
C11 N12 C13 105.5(8) . . ?
C11 N12 C14 129.8(8) . . ?
C13 N12 C14 124.6(8) . . ?
C21 N21 C22 108.2(9) . . ?
C21 N21 B 137.0(10) . . ?
C22 N21 B 114.7(10) . . ?
C21 N22 C23 105.7(9) . . ?
C21 N22 C24 126.2(10) . . ?
C23 N22 C24 128.0(11) . . ?
C31 N31 C32 108.0(8) . . ?
C31 N31 B 133.8(9) . . ?
C32 N31 B 117.9(8) . . ?
C31 N32 C33 108.1(7) . . ?
C31 N32 C34 128.6(8) . . ?
C33 N32 C34 123.3(8) . . ?
N12 C11 N11 111.7(8) . . ?
N12 C11 S1 124.7(8) . . ?
N11 C11 S1 123.6(8) . . ?
C13 C12 N11 109.6(9) . . ?
C12 C13 N12 108.7(8) . . ?
C17 C14 N12 109.0(8) . . ?
C17 C14 C16 108.5(8) . . ?
N12 C14 C16 108.3(7) . . ?
C17 C14 C15 113.5(7) . . ?
N12 C14 C15 107.7(8) . . ?
C16 C14 C15 109.7(9) . . ?
N21 C21 N22 109.8(9) . . ?
N21 C21 S2 124.7(10) . . ?
N22 C21 S2 125.4(10) . . ?
C23 C22 N21 106.4(10) . . ?
C22 C23 N22 109.9(11) . . ?
N22 C24 C27 109.5(8) . . ?
N22 C24 C25 111.8(8) . . ?
C27 C24 C25 111.5(9) . . ?
N22 C24 C26 107.3(9) . . ?
C27 C24 C26 108.2(8) . . ?
C25 C24 C26 108.4(8) . . ?
N31 C31 N32 108.4(8) . . ?
N31 C31 S3 125.7(8) . . ?
N32 C31 S3 125.9(7) . . ?
C33 C32 N31 107.4(8) . . ?
C32 C33 N32 108.0(9) . . ?
C37 C34 C36 109.5(8) . . ?
C37 C34 C35 112.8(8) . . ?
C36 C34 C35 108.7(8) . . ?
C37 C34 N32 107.7(8) . . ?
C36 C34 N32 107.9(7) . . ?
C35 C34 N32 110.2(8) . . ?
O C41 C42 120.4(11) . . ?
O C41 C46 123.8(10) . . ?
C42 C41 C46 115.8(11) . . ?
C43 C42 C41 121.3(12) . . ?
C43 C42 C51 116.4(12) . . ?
C41 C42 C51 122.3(11) . . ?
C44 C43 C42 121.3(13) . . ?
C43 C44 C45 118.7(13) . . ?
C44 C45 C46 122.1(13) . . ?
C45 C46 C41 120.7(12) . . ?
C45 C46 C61 119.2(11) . . ?
C41 C46 C61 120.1(11) . . ?
C52 C51 C56 116.4(12) . . ?
C52 C51 C42 122.4(12) . . ?
C56 C51 C42 121.2(11) . . ?
C51 C52 C53 123.1(12) . . ?
C52 C53 C54 120.5(12) . . ?
C55 C54 C53 116.0(14) . . ?
C54 C55 C56 123.5(12) . . ?
C55 C56 C51 120.4(11) . . ?
C62 C61 C66 116.4(11) . . ?
C62 C61 C46 121.7(11) . . ?
C66 C61 C46 121.8(11) . . ?
C61 C62 C63 121.6(12) . . ?
C62 C63 C64 120.7(13) . . ?
C65 C64 C63 119.8(13) . . ?
C66 C65 C64 119.9(11) . . ?
C65 C66 C61 121.5(11) . . ?
C101 C102 C103 104(2) . . ?
C101 C102 C107 136(2) . . ?
C103 C102 C107 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C106 C107 C102 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O 2.109(6) . ?
Cd S3 2.538(3) . ?
Cd S2 2.544(2) . ?
Cd S1 2.550(3) . ?
O C41 1.305(10) . ?
S1 C11 1.762(9) . ?
S2 C21 1.758(10) . ?
S3 C31 1.737(9) . ?
B N21 1.519(13) . ?
B N31 1.571(12) . ?
B N11 1.585(13) . ?
N11 C11 1.368(10) . ?
N11 C12 1.403(10) . ?
N12 C11 1.341(10) . ?
N12 C13 1.406(10) . ?
N12 C14 1.500(11) . ?
N21 C21 1.325(10) . ?
N21 C22 1.395(11) . ?
N22 C21 1.358(11) . ?
N22 C23 1.382(11) . ?
N22 C24 1.507(11) . ?
N31 C31 1.346(9) . ?
N31 C32 1.366(9) . ?
N32 C31 1.341(9) . ?
N32 C33 1.360(9) . ?
N32 C34 1.533(10) . ?
C12 C13 1.321(11) . ?
C14 C17 1.505(11) . ?
C14 C16 1.527(11) . ?
C14 C15 1.530(11) . ?
C22 C23 1.330(11) . ?
C24 C27 1.523(10) . ?
C24 C25 1.508(12) . ?
C24 C26 1.550(12) . ?
C32 C33 1.351(10) . ?
C34 C37 1.527(11) . ?
C34 C36 1.519(11) . ?
C34 C35 1.555(11) . ?
C41 C42 1.421(12) . ?
C41 C46 1.451(12) . ?
C42 C43 1.396(13) . ?
C42 C51 1.482(13) . ?
C43 C44 1.393(13) . ?
C44 C45 1.373(13) . ?
C45 C46 1.387(12) . ?
C46 C61 1.485(13) . ?
C51 C52 1.383(13) . ?
C51 C56 1.373(13) . ?
C52 C53 1.402(13) . ?
C53 C54 1.383(14) . ?
C54 C55 1.379(12) . ?
C55 C56 1.404(13) . ?
C61 C62 1.395(13) . ?
C61 C66 1.402(11) . ?
C62 C63 1.365(13) . ?
C63 C64 1.371(13) . ?
C64 C65 1.365(12) . ?
C65 C66 1.383(11) . ?
C101 C102 1.320(19) . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C106 C107 1.3900 . ?
