#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307329.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_4307329
loop_
_publ_author_name
'Takashi Aridomi'
'Tatsuya Kawamoto'
'Takumi Konno'
_publ_contact_author             'Takumi Konno'
_publ_contact_author_address
;
  Department of Chemistry, Graduate School of Science, Osaka University, 
Toyonaka, Osaka, 560-0043, Japan
;
_publ_contact_author_email       ' konno@ch.wani.osaka-u.ac.jp '
_publ_contact_author_fax         ' +81-6-6850-5765 '
_publ_contact_author_phone       ' +81-6-6850-5765 '
_publ_section_title
;
Controlled Binding of al-Cysteinato Cobalt(III) Octahedron to a Cadmium(II)
Center
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1343
_journal_page_last               1353
_journal_paper_doi               10.1021/ic061868e
_journal_volume                  46
_journal_year                    2007
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C28 H108 Cd4 Cl13 Co4 N20 Na O20 S4'
_chemical_formula_weight         2342.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 98.2430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.0324(14)
_cell_length_b                   12.7921(5)
_cell_length_c                   23.5524(11)
_cell_measurement_reflns_used    5809
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8060.3(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        ydkr
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.546
_diffrn_measured_fraction_theta_max 0.546
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14024
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption correction given as multi-scan.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.241
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8761
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                7252
_reflns_number_total             8761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061868esi20061121_121855_5.cif
_cod_data_source_block           4Cl.0.25NaCl.3H2O
_cod_database_code               4307329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.22738(5) 0.61676(12) -0.08478(6) 0.0239(3) Uani 1 1 d . . .
Cd2 Cd 0.43661(5) 0.66195(12) 0.22823(7) 0.0274(4) Uani 1 1 d . . .
Cd3 Cd 0.58631(5) 0.15963(12) 0.24018(6) 0.0237(4) Uani 1 1 d . . .
Cd4 Cd 0.76208(5) 0.12023(12) 0.58644(6) 0.0264(4) Uani 1 1 d . . .
Co1 Co 0.25219(9) 0.6728(2) 0.08649(10) 0.0178(6) Uani 1 1 d . . .
Co2 Co 0.58132(9) 0.6141(2) 0.20803(10) 0.0211(6) Uani 1 1 d . . .
Co3 Co 0.43919(9) 0.1100(2) 0.26044(10) 0.0203(6) Uani 1 1 d . . .
Co4 Co 0.76801(9) 0.1697(2) 0.41419(10) 0.0198(6) Uani 1 1 d . . .
Cl1 Cl 0.1281(3) 0.6711(6) -0.0784(3) 0.069(2) Uani 1 1 d . . .
Cl2 Cl 0.2268(2) 0.7065(4) -0.1764(2) 0.0306(12) Uani 1 1 d . . .
Cl3 Cl 0.31523(19) 0.5339(4) -0.0695(2) 0.0280(12) Uani 1 1 d . . .
Cl4 Cl 0.36473(18) 0.5632(4) 0.2544(2) 0.0278(12) Uani 1 1 d . . .
Cl5 Cl 0.4685(2) 0.7473(4) 0.3281(2) 0.0347(13) Uani 1 1 d . . .
Cl6 Cl 0.42175(17) 0.6089(4) 0.1069(2) 0.0296(12) Uani 1 1 d . . .
Cl7 Cl 0.54679(19) 0.2520(4) 0.1459(2) 0.0294(12) Uani 1 1 d . . .
Cl8 Cl 0.6482(2) 0.0493(4) 0.1969(3) 0.0375(14) Uani 1 1 d . . .
Cl9 Cl 0.6152(2) 0.0860(5) 0.3453(3) 0.0566(18) Uani 1 1 d . . .
Cl10 Cl 0.6747(2) 0.0251(5) 0.5506(3) 0.0484(16) Uani 1 1 d . . .
Cl11 Cl 0.7247(2) 0.2139(4) 0.6614(2) 0.0413(15) Uani 1 1 d . . .
Cl12 Cl 0.8555(2) 0.1855(5) 0.6122(3) 0.0473(16) Uani 1 1 d . . .
Cl13 Cl 0.7591(2) 0.2873(4) 0.2540(2) 0.0296(12) Uani 1 1 d . . .
S1 S 0.24828(19) 0.7471(4) -0.0006(2) 0.0208(11) Uani 1 1 d . . .
S2 S 0.51090(18) 0.5338(4) 0.2283(2) 0.0216(11) Uani 1 1 d . . .
S3 S 0.51083(17) 0.0327(4) 0.2400(2) 0.0188(11) Uani 1 1 d . . .
S4 S 0.75408(19) 0.2441(4) 0.4981(2) 0.0228(11) Uani 1 1 d . . .
Na1 Na 0.510(2) 0.310(3) 0.016(2) 0.099(17) Uani 0.30 1 d P . .
Na2 Na 0.4589(8) 0.8030(16) 0.0302(9) 0.103(7) Uani 0.70 1 d P . .
O1 O 0.3059(5) 0.9493(10) 0.1196(6) 0.030(3) Uiso 1 1 d . . .
O2 O 0.3037(5) 0.9829(10) 0.0262(6) 0.029(3) Uiso 1 1 d . . .
O3 O 0.6235(5) 0.3279(11) 0.2614(6) 0.032(4) Uiso 1 1 d . . .
O4 O 0.5493(5) 0.3007(10) 0.2927(5) 0.024(3) Uiso 1 1 d . . .
O5 O 0.4737(5) -0.1991(10) 0.1850(5) 0.024(3) Uiso 1 1 d . . .
O6 O 0.3963(5) -0.1749(10) 0.2033(6) 0.028(3) Uiso 1 1 d . . .
O7 O 0.6982(5) 0.4771(10) 0.4592(6) 0.029(3) Uiso 1 1 d . . .
O8 O 0.7162(5) 0.4531(10) 0.3714(6) 0.026(3) Uiso 1 1 d . . .
O9 O 0.2053(6) 0.9973(11) 0.2177(6) 0.040(4) Uiso 1 1 d . . .
O10 O 0.4194(6) 0.0053(13) 0.0082(7) 0.055(5) Uiso 1 1 d . . .
O11 O 0.3900(8) 0.2673(16) 0.4014(9) 0.082(6) Uiso 1 1 d . . .
O12 O 0.3913(8) 0.4805(17) 0.3835(9) 0.089(7) Uiso 1 1 d . . .
O13 O 0.3176(6) 0.9889(13) 0.2859(7) 0.049(4) Uiso 1 1 d . . .
O14 O 0.4468(12) 0.199(2) 0.5023(14) 0.163(12) Uiso 1 1 d . . .
O15 O 0.1075(7) 0.3707(14) 0.1028(8) 0.058(5) Uiso 1 1 d . . .
O16 O 0.4195(10) 0.371(2) 0.0476(11) 0.113(9) Uiso 1 1 d . . .
O17 O 0.5162(11) 0.116(2) 0.0337(11) 0.144(10) Uiso 1 1 d . . .
O18 O 0.4225(18) -0.007(4) 0.523(2) 0.102(15) Uiso 0.50 1 d P . .
O19 O 0.5790(18) 0.475(4) 0.451(2) 0.096(15) Uiso 0.50 1 d P . .
O20 O 0.4873(15) 0.549(3) 0.4369(16) 0.072(11) Uiso 0.50 1 d P . .
O21 O 0.5000 -0.141(8) 0.5000 0.18(4) Uiso 0.50 2 d SP . .
O22 O 0.546(2) 0.333(5) 0.416(3) 0.15(2) Uiso 0.50 1 d P . .
O23 O 0.545(2) 0.699(4) 0.438(2) 0.034(15) Uiso 0.25 1 d P . .
O24 O 0.572(5) 0.569(10) 0.445(5) 0.15(4) Uiso 0.25 1 d P . .
O25 O 0.506(2) 0.649(5) 0.448(3) 0.056(18) Uiso 0.25 1 d P . .
N1 N 0.2225(5) 0.7970(11) 0.1166(6) 0.017(4) Uiso 1 1 d . . .
H1 H 0.2376 0.8103 0.1534 0.020 Uiso 1 1 calc R . .
H2 H 0.2270 0.8541 0.0942 0.020 Uiso 1 1 calc R . .
N2 N 0.1829(5) 0.6218(13) 0.0675(6) 0.023(3) Uiso 1 1 d . . .
H3 H 0.1786 0.5911 0.0318 0.027 Uiso 1 1 calc R . .
H4 H 0.1765 0.5723 0.0939 0.027 Uiso 1 1 calc R . .
N3 N 0.2594(6) 0.6040(13) 0.1620(6) 0.032(4) Uiso 1 1 d . . .
H5 H 0.2874 0.6288 0.1848 0.038 Uiso 1 1 calc R . .
H6 H 0.2320 0.6183 0.1798 0.038 Uiso 1 1 calc R . .
N4 N 0.2823(6) 0.5424(11) 0.0624(6) 0.020(4) Uiso 1 1 d . . .
H7 H 0.2587 0.5061 0.0381 0.024 Uiso 1 1 calc R . .
H8 H 0.3081 0.5589 0.0424 0.024 Uiso 1 1 calc R . .
N5 N 0.3188(5) 0.7379(11) 0.1045(6) 0.017(4) Uiso 1 1 d . . .
H9 H 0.3204 0.7712 0.1393 0.020 Uiso 1 1 calc R . .
H10 H 0.3424 0.6855 0.1087 0.020 Uiso 1 1 calc R . .
N6 N 0.5700(6) 0.7401(12) 0.2553(6) 0.020(4) Uiso 1 1 d . . .
H11 H 0.5382 0.7654 0.2444 0.024 Uiso 1 1 calc R . .
H12 H 0.5732 0.7219 0.2934 0.024 Uiso 1 1 calc R . .
N7 N 0.6445(6) 0.6861(12) 0.1966(7) 0.031(4) Uiso 1 1 d . . .
H13 H 0.6708 0.6399 0.2021 0.037 Uiso 1 1 calc R . .
H14 H 0.6420 0.7124 0.1600 0.037 Uiso 1 1 calc R . .
N8 N 0.5464(6) 0.6782(14) 0.1389(7) 0.033(4) Uiso 1 1 d . . .
H15 H 0.5126 0.6790 0.1403 0.040 Uiso 1 1 calc R . .
H16 H 0.5570 0.7461 0.1361 0.040 Uiso 1 1 calc R . .
N9 N 0.5922(6) 0.4968(13) 0.1595(7) 0.028(4) Uiso 1 1 d . . .
H17 H 0.6255 0.4938 0.1553 0.034 Uiso 1 1 calc R . .
H18 H 0.5842 0.4359 0.1769 0.034 Uiso 1 1 calc R . .
N10 N 0.6168(6) 0.5388(12) 0.2739(6) 0.023(4) Uiso 1 1 d . . .
H19 H 0.6400 0.4956 0.2610 0.027 Uiso 1 1 calc R . .
H20 H 0.6340 0.5868 0.2983 0.027 Uiso 1 1 calc R . .
N11 N 0.4529(5) 0.2380(11) 0.2183(6) 0.017(4) Uiso 1 1 d . . .
H21 H 0.4796 0.2734 0.2380 0.020 Uiso 1 1 calc R . .
H22 H 0.4605 0.2209 0.1826 0.020 Uiso 1 1 calc R . .
N12 N 0.3757(5) 0.1802(12) 0.2732(6) 0.023(4) Uiso 1 1 d . . .
H23 H 0.3491 0.1534 0.2486 0.028 Uiso 1 1 calc R . .
H24 H 0.3698 0.1699 0.3103 0.028 Uiso 1 1 calc R . .
N13 N 0.4746(6) 0.1662(14) 0.3325(6) 0.032(4) Uiso 1 1 d . . .
H25 H 0.5040 0.1970 0.3260 0.038 Uiso 1 1 calc R . .
H26 H 0.4553 0.2162 0.3468 0.038 Uiso 1 1 calc R . .
N14 N 0.4246(6) -0.0115(13) 0.3066(7) 0.029(4) Uiso 1 1 d . . .
H27 H 0.3910 -0.0266 0.2992 0.034 Uiso 1 1 calc R . .
H28 H 0.4419 -0.0687 0.2963 0.034 Uiso 1 1 calc R . .
N15 N 0.4041(6) 0.0391(12) 0.1909(6) 0.018(4) Uiso 1 1 d . . .
H29 H 0.3778 0.0017 0.2014 0.022 Uiso 1 1 calc R . .
H30 H 0.3909 0.0897 0.1654 0.022 Uiso 1 1 calc R . .
N16 N 0.8324(6) 0.1132(15) 0.4519(7) 0.035(4) Uiso 1 1 d . . .
H31 H 0.8293 0.0878 0.4877 0.042 Uiso 1 1 calc R . .
H32 H 0.8431 0.0598 0.4304 0.042 Uiso 1 1 calc R . .
N17 N 0.8059(6) 0.2892(12) 0.3928(7) 0.024(4) Uiso 1 1 d . . .
H33 H 0.7964 0.3046 0.3547 0.029 Uiso 1 1 calc R . .
H34 H 0.7994 0.3466 0.4141 0.029 Uiso 1 1 calc R . .
N18 N 0.7319(6) 0.0431(12) 0.4281(7) 0.028(4) Uiso 1 1 d . . .
H35 H 0.7415 0.0229 0.4655 0.034 Uiso 1 1 calc R . .
H36 H 0.6983 0.0585 0.4240 0.034 Uiso 1 1 calc R . .
N19 N 0.7761(6) 0.0998(13) 0.3407(6) 0.030(4) Uiso 1 1 d . . .
H37 H 0.7671 0.1453 0.3107 0.036 Uiso 1 1 calc R . .
H38 H 0.8090 0.0817 0.3409 0.036 Uiso 1 1 calc R . .
N20 N 0.7059(5) 0.2414(11) 0.3788(6) 0.013(3) Uiso 1 1 d . . .
H39 H 0.7132 0.2804 0.3482 0.015 Uiso 1 1 calc R . .
H40 H 0.6830 0.1914 0.3646 0.015 Uiso 1 1 calc R . .
C1 C 0.1682(7) 0.7775(14) 0.1162(8) 0.020(4) Uiso 1 1 d . . .
H41 H 0.1629 0.7439 0.1527 0.024 Uiso 1 1 calc R . .
H42 H 0.1501 0.8450 0.1133 0.024 Uiso 1 1 calc R . .
C2 C 0.1480(8) 0.7103(15) 0.0681(9) 0.029(5) Uiso 1 1 d . . .
H43 H 0.1454 0.7495 0.0316 0.035 Uiso 1 1 calc R . .
H44 H 0.1144 0.6847 0.0732 0.035 Uiso 1 1 calc R . .
C3 C 0.2641(7) 0.4835(14) 0.1533(9) 0.024(5) Uiso 1 1 d . . .
H45 H 0.2774 0.4481 0.1897 0.029 Uiso 1 1 calc R . .
H46 H 0.2315 0.4521 0.1377 0.029 Uiso 1 1 calc R . .
C4 C 0.3011(7) 0.4766(14) 0.1100(7) 0.015(4) Uiso 1 1 d . . .
H47 H 0.3346 0.5007 0.1277 0.018 Uiso 1 1 calc R . .
H48 H 0.3039 0.4035 0.0970 0.018 Uiso 1 1 calc R . .
C5 C 0.3140(7) 0.7687(16) 0.0024(8) 0.028(5) Uiso 1 1 d . . .
H49 H 0.3313 0.7021 -0.0034 0.034 Uiso 1 1 calc R . .
H50 H 0.3205 0.8186 -0.0277 0.034 Uiso 1 1 calc R . .
C6 C 0.3326(8) 0.8136(15) 0.0624(8) 0.028(5) Uiso 1 1 d . . .
H51 H 0.3699 0.8172 0.0669 0.033 Uiso 1 1 calc R . .
C7 C 0.3130(8) 0.9231(16) 0.0697(9) 0.027(5) Uiso 1 1 d . . .
C8 C 0.6057(7) 0.8187(15) 0.2472(9) 0.027(5) Uiso 1 1 d . . .
H52 H 0.6107 0.8654 0.2810 0.033 Uiso 1 1 calc R . .
H53 H 0.5930 0.8613 0.2131 0.033 Uiso 1 1 calc R . .
C9 C 0.6526(8) 0.7724(15) 0.2393(9) 0.028(5) Uiso 1 1 d . . .
H54 H 0.6694 0.7447 0.2764 0.034 Uiso 1 1 calc R . .
H55 H 0.6746 0.8262 0.2258 0.034 Uiso 1 1 calc R . .
C10 C 0.5571(7) 0.6164(17) 0.0873(8) 0.030(5) Uiso 1 1 d . . .
H56 H 0.5298 0.6273 0.0551 0.036 Uiso 1 1 calc R . .
H57 H 0.5886 0.6413 0.0752 0.036 Uiso 1 1 calc R . .
C11 C 0.5614(9) 0.5047(18) 0.1014(10) 0.041(6) Uiso 1 1 d . . .
H58 H 0.5778 0.4670 0.0725 0.049 Uiso 1 1 calc R . .
H59 H 0.5278 0.4740 0.1020 0.049 Uiso 1 1 calc R . .
C12 C 0.5364(7) 0.5142(15) 0.3049(8) 0.020(4) Uiso 1 1 d . . .
H60 H 0.5370 0.5815 0.3258 0.024 Uiso 1 1 calc R . .
H61 H 0.5151 0.4646 0.3228 0.024 Uiso 1 1 calc R . .
C13 C 0.5853(7) 0.4740(14) 0.3079(8) 0.020(5) Uiso 1 1 d . . .
H62 H 0.6012 0.4741 0.3489 0.024 Uiso 1 1 calc R . .
C14 C 0.5843(8) 0.3568(17) 0.2847(10) 0.034(6) Uiso 1 1 d . . .
C15 C 0.4061(8) 0.3065(16) 0.2123(9) 0.028(5) Uiso 1 1 d . . .
H63 H 0.4156 0.3802 0.2068 0.034 Uiso 1 1 calc R . .
H64 H 0.3829 0.2844 0.1781 0.034 Uiso 1 1 calc R . .
C16 C 0.3821(8) 0.2987(16) 0.2614(9) 0.033(5) Uiso 1 1 d . . .
H65 H 0.3491 0.3336 0.2546 0.039 Uiso 1 1 calc R . .
H66 H 0.4025 0.3324 0.2946 0.039 Uiso 1 1 calc R . .
C17 C 0.4384(7) 0.0083(16) 0.3672(8) 0.026(5) Uiso 1 1 d . . .
H67 H 0.4458 -0.0584 0.3881 0.032 Uiso 1 1 calc R . .
H68 H 0.4105 0.0432 0.3828 0.032 Uiso 1 1 calc R . .
C18 C 0.4855(9) 0.0797(18) 0.3750(10) 0.046(7) Uiso 1 1 d . . .
H69 H 0.4918 0.1080 0.4145 0.056 Uiso 1 1 calc R . .
H70 H 0.5153 0.0399 0.3675 0.056 Uiso 1 1 calc R . .
C19 C 0.4893(8) 0.0143(16) 0.1647(8) 0.029(5) Uiso 1 1 d . . .
H71 H 0.4890 0.0815 0.1439 0.034 Uiso 1 1 calc R . .
H72 H 0.5112 -0.0354 0.1478 0.034 Uiso 1 1 calc R . .
C20 C 0.4342(7) -0.0314(14) 0.1613(9) 0.023(5) Uiso 1 1 d . . .
H73 H 0.4192 -0.0341 0.1200 0.028 Uiso 1 1 calc R . .
C21 C 0.4368(7) -0.1405(14) 0.1841(8) 0.015(4) Uiso 1 1 d . . .
C22 C 0.8681(10) 0.2010(19) 0.4562(11) 0.055(7) Uiso 1 1 d . . .
H74 H 0.9027 0.1734 0.4624 0.066 Uiso 1 1 calc R . .
H75 H 0.8635 0.2451 0.4896 0.066 Uiso 1 1 calc R . .
C23 C 0.8606(8) 0.2653(16) 0.4033(9) 0.029(5) Uiso 1 1 d . . .
H76 H 0.8707 0.2262 0.3706 0.035 Uiso 1 1 calc R . .
H77 H 0.8804 0.3306 0.4087 0.035 Uiso 1 1 calc R . .
C24 C 0.7390(11) -0.045(2) 0.3906(12) 0.065(8) Uiso 1 1 d . . .
H78 H 0.7098 -0.0931 0.3871 0.078 Uiso 1 1 calc R . .
H79 H 0.7694 -0.0854 0.4058 0.078 Uiso 1 1 calc R . .
C25 C 0.7443(8) 0.0044(16) 0.3323(9) 0.031(5) Uiso 1 1 d . . .
H80 H 0.7596 -0.0466 0.3084 0.037 Uiso 1 1 calc R . .
H81 H 0.7109 0.0231 0.3119 0.037 Uiso 1 1 calc R . .
C26 C 0.6880(7) 0.2628(15) 0.4772(8) 0.023(5) Uiso 1 1 d . . .
H82 H 0.6700 0.1953 0.4767 0.028 Uiso 1 1 calc R . .
H83 H 0.6743 0.3110 0.5039 0.028 Uiso 1 1 calc R . .
C27 C 0.6829(7) 0.3098(14) 0.4170(8) 0.021(5) Uiso 1 1 d . . .
H84 H 0.6463 0.3110 0.4022 0.026 Uiso 1 1 calc R . .
C28 C 0.7013(7) 0.4238(14) 0.4151(8) 0.019(4) Uiso 1 1 d . . .
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'
Cd Cd -0.8075 1.2024 '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'
Co Co 0.3494 0.9721 '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'
Na Na 0.0362 0.0249 '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
O1 Cd1 O2 54.9(4) 4_545 4_545 ?
O1 Cd1 Cl2 99.3(3) 4_545 . ?
O2 Cd1 Cl2 151.2(3) 4_545 . ?
O1 Cd1 Cl3 88.5(3) 4_545 . ?
O2 Cd1 Cl3 91.0(3) 4_545 . ?
Cl2 Cd1 Cl3 101.88(17) . . ?
O1 Cd1 S1 149.2(3) 4_545 . ?
O2 Cd1 S1 94.3(3) 4_545 . ?
Cl2 Cd1 S1 110.26(17) . . ?
Cl3 Cd1 S1 93.58(16) . . ?
O1 Cd1 Cl1 85.7(4) 4_545 . ?
O2 Cd1 Cl1 74.4(4) 4_545 . ?
Cl2 Cd1 Cl1 92.6(2) . . ?
Cl3 Cd1 Cl1 165.1(2) . . ?
S1 Cd1 Cl1 84.52(19) . . ?
C7 Cd1 Cl1 79.3(5) 4_545 . ?
O5 Cd2 O6 55.9(4) 1_565 1_565 ?
O5 Cd2 Cl4 153.9(3) 1_565 . ?
O6 Cd2 Cl4 99.3(3) 1_565 . ?
O5 Cd2 S2 95.7(3) 1_565 . ?
O6 Cd2 S2 151.5(3) 1_565 . ?
Cl4 Cd2 S2 108.27(17) . . ?
O5 Cd2 Cl5 88.1(3) 1_565 . ?
O6 Cd2 Cl5 86.4(3) 1_565 . ?
Cl4 Cd2 Cl5 99.11(18) . . ?
S2 Cd2 Cl5 96.18(17) . . ?
O5 Cd2 Cl6 76.0(3) 1_565 . ?
O6 Cd2 Cl6 88.2(3) 1_565 . ?
Cl4 Cd2 Cl6 97.06(16) . . ?
S2 Cd2 Cl6 81.42(15) . . ?
Cl5 Cd2 Cl6 163.57(17) . . ?
C21 Cd2 Cl6 81.3(4) 1_565 . ?
O3 Cd3 O4 55.2(4) . . ?
O3 Cd3 Cl8 107.8(4) . . ?
O4 Cd3 Cl8 162.0(3) . . ?
O3 Cd3 Cl7 83.1(3) . . ?
O4 Cd3 Cl7 87.1(3) . . ?
Cl8 Cd3 Cl7 97.17(18) . . ?
O3 Cd3 S3 149.8(4) . . ?
O4 Cd3 S3 94.7(3) . . ?
Cl8 Cd3 S3 102.45(17) . . ?
Cl7 Cd3 S3 93.19(16) . . ?
O3 Cd3 Cl9 93.7(4) . . ?
O4 Cd3 Cl9 83.1(3) . . ?
Cl8 Cd3 Cl9 93.2(2) . . ?
Cl7 Cd3 Cl9 169.7(2) . . ?
S3 Cd3 Cl9 84.62(18) . . ?
O8 Cd4 O7 54.3(4) 4_646 4_646 ?
O8 Cd4 Cl11 103.8(3) 4_646 . ?
O7 Cd4 Cl11 158.1(3) 4_646 . ?
O8 Cd4 S4 149.7(3) 4_646 . ?
O7 Cd4 S4 95.5(3) 4_646 . ?
Cl11 Cd4 S4 106.30(18) . . ?
O8 Cd4 Cl12 91.0(3) 4_646 . ?
O7 Cd4 Cl12 82.7(3) 4_646 . ?
Cl11 Cd4 Cl12 99.1(2) . . ?
S4 Cd4 Cl12 87.59(18) . . ?
O8 Cd4 Cl10 83.0(3) 4_646 . ?
O7 Cd4 Cl10 86.8(3) 4_646 . ?
Cl11 Cd4 Cl10 90.8(2) . . ?
S4 Cd4 Cl10 93.22(17) . . ?
Cl12 Cd4 Cl10 169.4(2) . . ?
N1 Co1 N3 91.6(6) . . ?
N1 Co1 N2 85.7(6) . . ?
N3 Co1 N2 91.4(7) . . ?
N1 Co1 N5 89.4(6) . . ?
N3 Co1 N5 91.4(6) . . ?
N2 Co1 N5 174.4(6) . . ?
N1 Co1 N4 175.3(6) . . ?
N3 Co1 N4 83.7(6) . . ?
N2 Co1 N4 94.2(7) . . ?
N5 Co1 N4 90.9(6) . . ?
N1 Co1 S1 91.1(5) . . ?
N3 Co1 S1 176.6(5) . . ?
N2 Co1 S1 90.8(5) . . ?
N5 Co1 S1 86.5(5) . . ?
N4 Co1 S1 93.6(5) . . ?
N9 Co2 N8 85.9(7) . . ?
N9 Co2 N10 89.3(7) . . ?
N8 Co2 N10 175.2(7) . . ?
N9 Co2 N7 94.2(7) . . ?
N8 Co2 N7 90.8(7) . . ?
N10 Co2 N7 90.1(7) . . ?
N9 Co2 N6 177.4(7) . . ?
N8 Co2 N6 91.8(7) . . ?
N10 Co2 N6 93.0(6) . . ?
N7 Co2 N6 84.6(6) . . ?
N9 Co2 S2 88.6(5) . . ?
N8 Co2 S2 92.7(5) . . ?
N10 Co2 S2 86.6(5) . . ?
N7 Co2 S2 175.7(5) . . ?
N6 Co2 S2 92.7(5) . . ?
N13 Co3 N14 85.6(7) . . ?
N13 Co3 N11 91.6(7) . . ?
N14 Co3 N11 176.2(6) . . ?
N13 Co3 N15 174.4(7) . . ?
N14 Co3 N15 89.2(6) . . ?
N11 Co3 N15 93.8(6) . . ?
N13 Co3 N12 91.7(6) . . ?
N14 Co3 N12 91.6(7) . . ?
N11 Co3 N12 86.0(6) . . ?
N15 Co3 N12 90.5(6) . . ?
N13 Co3 S3 91.0(5) . . ?
N14 Co3 S3 91.0(5) . . ?
N11 Co3 S3 91.6(4) . . ?
N15 Co3 S3 87.0(5) . . ?
N12 Co3 S3 176.4(5) . . ?
N18 Co4 N17 173.8(7) . . ?
N18 Co4 N16 93.0(7) . . ?
N17 Co4 N16 86.6(7) . . ?
N18 Co4 N19 83.8(7) . . ?
N17 Co4 N19 90.0(7) . . ?
N16 Co4 N19 91.6(7) . . ?
N18 Co4 N20 92.3(7) . . ?
N17 Co4 N20 88.5(6) . . ?
N16 Co4 N20 173.9(7) . . ?
N19 Co4 N20 92.0(6) . . ?
N18 Co4 S4 93.0(5) . . ?
N17 Co4 S4 93.1(5) . . ?
N16 Co4 S4 90.5(5) . . ?
N19 Co4 S4 176.3(5) . . ?
N20 Co4 S4 86.3(4) . . ?
C5 S1 Co1 96.4(7) . . ?
C5 S1 Cd1 103.7(7) . . ?
Co1 S1 Cd1 113.7(2) . . ?
C12 S2 Co2 93.5(6) . . ?
C12 S2 Cd2 105.4(6) . . ?
Co2 S2 Cd2 112.7(2) . . ?
C19 S3 Co3 95.8(7) . . ?
C19 S3 Cd3 103.0(7) . . ?
Co3 S3 Cd3 114.6(2) . . ?
C26 S4 Co4 95.7(7) . . ?
C26 S4 Cd4 105.4(7) . . ?
Co4 S4 Cd4 115.8(2) . . ?
C7 O1 Cd1 91.0(12) . 4 ?
C7 O2 Cd1 90.7(12) . 4 ?
C14 O3 Cd3 90.0(12) . . ?
C14 O4 Cd3 88.5(13) . . ?
C21 O5 Cd2 94.1(11) . 1_545 ?
C21 O6 Cd2 90.2(10) . 1_545 ?
C28 O7 Cd4 87.6(11) . 4_656 ?
C28 O8 Cd4 90.9(11) . 4_656 ?
C1 N1 Co1 108.5(11) . . ?
C1 N1 H1 110.0 . . ?
Co1 N1 H1 110.0 . . ?
C1 N1 H2 110.0 . . ?
Co1 N1 H2 110.0 . . ?
H1 N1 H2 108.4 . . ?
C2 N2 Co1 109.3(12) . . ?
C2 N2 H3 109.8 . . ?
Co1 N2 H3 109.8 . . ?
C2 N2 H4 109.8 . . ?
Co1 N2 H4 109.8 . . ?
H3 N2 H4 108.3 . . ?
C3 N3 Co1 108.8(11) . . ?
C3 N3 H5 109.9 . . ?
Co1 N3 H5 109.9 . . ?
C3 N3 H6 109.9 . . ?
Co1 N3 H6 109.9 . . ?
H5 N3 H6 108.3 . . ?
C4 N4 Co1 112.6(11) . . ?
C4 N4 H7 109.1 . . ?
Co1 N4 H7 109.1 . . ?
C4 N4 H8 109.1 . . ?
Co1 N4 H8 109.1 . . ?
H7 N4 H8 107.8 . . ?
C6 N5 Co1 116.4(12) . . ?
C6 N5 H9 108.2 . . ?
Co1 N5 H9 108.2 . . ?
C6 N5 H10 108.2 . . ?
Co1 N5 H10 108.2 . . ?
H9 N5 H10 107.3 . . ?
C8 N6 Co2 109.4(12) . . ?
C8 N6 H11 109.8 . . ?
Co2 N6 H11 109.8 . . ?
C8 N6 H12 109.8 . . ?
Co2 N6 H12 109.8 . . ?
H11 N6 H12 108.2 . . ?
C9 N7 Co2 107.3(12) . . ?
C9 N7 H13 110.2 . . ?
Co2 N7 H13 110.2 . . ?
C9 N7 H14 110.2 . . ?
Co2 N7 H14 110.2 . . ?
H13 N7 H14 108.5 . . ?
C10 N8 Co2 109.1(12) . . ?
C10 N8 H15 109.9 . . ?
Co2 N8 H15 109.9 . . ?
C10 N8 H16 109.9 . . ?
Co2 N8 H16 109.9 . . ?
H15 N8 H16 108.3 . . ?
C11 N9 Co2 112.0(13) . . ?
C11 N9 H17 109.2 . . ?
Co2 N9 H17 109.2 . . ?
C11 N9 H18 109.2 . . ?
Co2 N9 H18 109.2 . . ?
H17 N9 H18 107.9 . . ?
C13 N10 Co2 116.4(11) . . ?
C13 N10 H19 108.2 . . ?
Co2 N10 H19 108.2 . . ?
C13 N10 H20 108.2 . . ?
Co2 N10 H20 108.2 . . ?
H19 N10 H20 107.4 . . ?
C15 N11 Co3 108.1(11) . . ?
C15 N11 H21 110.1 . . ?
Co3 N11 H21 110.1 . . ?
C15 N11 H22 110.1 . . ?
Co3 N11 H22 110.1 . . ?
H21 N11 H22 108.4 . . ?
C16 N12 Co3 106.9(11) . . ?
C16 N12 H23 110.3 . . ?
Co3 N12 H23 110.3 . . ?
C16 N12 H24 110.3 . . ?
Co3 N12 H24 110.3 . . ?
H23 N12 H24 108.6 . . ?
C18 N13 Co3 109.5(13) . . ?
C18 N13 H25 109.8 . . ?
Co3 N13 H25 109.8 . . ?
C18 N13 H26 109.8 . . ?
Co3 N13 H26 109.8 . . ?
H25 N13 H26 108.2 . . ?
C17 N14 Co3 111.3(12) . . ?
C17 N14 H27 109.4 . . ?
Co3 N14 H27 109.4 . . ?
C17 N14 H28 109.4 . . ?
Co3 N14 H28 109.4 . . ?
H27 N14 H28 108.0 . . ?
C20 N15 Co3 116.2(12) . . ?
C20 N15 H29 108.2 . . ?
Co3 N15 H29 108.2 . . ?
C20 N15 H30 108.2 . . ?
Co3 N15 H30 108.2 . . ?
H29 N15 H30 107.4 . . ?
C22 N16 Co4 106.2(14) . . ?
C22 N16 H31 110.5 . . ?
Co4 N16 H31 110.5 . . ?
C22 N16 H32 110.5 . . ?
Co4 N16 H32 110.5 . . ?
H31 N16 H32 108.7 . . ?
C23 N17 Co4 110.0(12) . . ?
C23 N17 H33 109.7 . . ?
Co4 N17 H33 109.7 . . ?
C23 N17 H34 109.7 . . ?
Co4 N17 H34 109.7 . . ?
H33 N17 H34 108.2 . . ?
C24 N18 Co4 115.5(15) . . ?
C24 N18 H35 108.4 . . ?
Co4 N18 H35 108.4 . . ?
C24 N18 H36 108.4 . . ?
Co4 N18 H36 108.4 . . ?
H35 N18 H36 107.5 . . ?
C25 N19 Co4 110.6(12) . . ?
C25 N19 H37 109.5 . . ?
Co4 N19 H37 109.5 . . ?
C25 N19 H38 109.5 . . ?
Co4 N19 H38 109.5 . . ?
H37 N19 H38 108.1 . . ?
C27 N20 Co4 115.4(11) . . ?
C27 N20 H39 108.4 . . ?
Co4 N20 H39 108.4 . . ?
C27 N20 H40 108.4 . . ?
Co4 N20 H40 108.4 . . ?
H39 N20 H40 107.5 . . ?
C2 C1 N1 111.1(16) . . ?
C2 C1 H41 109.4 . . ?
N1 C1 H41 109.4 . . ?
C2 C1 H42 109.4 . . ?
N1 C1 H42 109.4 . . ?
H41 C1 H42 108.0 . . ?
C1 C2 N2 106.9(16) . . ?
C1 C2 H43 110.3 . . ?
N2 C2 H43 110.3 . . ?
C1 C2 H44 110.3 . . ?
N2 C2 H44 110.3 . . ?
H43 C2 H44 108.6 . . ?
C4 C3 N3 102.6(14) . . ?
C4 C3 H45 111.3 . . ?
N3 C3 H45 111.3 . . ?
C4 C3 H46 111.3 . . ?
N3 C3 H46 111.3 . . ?
H45 C3 H46 109.2 . . ?
N4 C4 C3 107.2(15) . . ?
N4 C4 H47 110.3 . . ?
C3 C4 H47 110.3 . . ?
N4 C4 H48 110.3 . . ?
C3 C4 H48 110.3 . . ?
H47 C4 H48 108.5 . . ?
C6 C5 S1 106.7(14) . . ?
C6 C5 H49 110.4 . . ?
S1 C5 H49 110.4 . . ?
C6 C5 H50 110.4 . . ?
S1 C5 H50 110.4 . . ?
H49 C5 H50 108.6 . . ?
N5 C6 C7 113.8(17) . . ?
N5 C6 C5 106.9(16) . . ?
C7 C6 C5 112.0(16) . . ?
N5 C6 H51 107.9 . . ?
C7 C6 H51 107.9 . . ?
C5 C6 H51 107.9 . . ?
O1 C7 O2 123.3(19) . . ?
O1 C7 C6 116.9(18) . . ?
O2 C7 C6 119.7(18) . . ?
N6 C8 C9 110.7(17) . . ?
N6 C8 H52 109.5 . . ?
C9 C8 H52 109.5 . . ?
N6 C8 H53 109.5 . . ?
C9 C8 H53 109.5 . . ?
H52 C8 H53 108.1 . . ?
C8 C9 N7 110.2(17) . . ?
C8 C9 H54 109.6 . . ?
N7 C9 H54 109.6 . . ?
C8 C9 H55 109.6 . . ?
N7 C9 H55 109.6 . . ?
H54 C9 H55 108.1 . . ?
C11 C10 N8 110.3(17) . . ?
C11 C10 H56 109.6 . . ?
N8 C10 H56 109.6 . . ?
C11 C10 H57 109.6 . . ?
N8 C10 H57 109.6 . . ?
H56 C10 H57 108.1 . . ?
C10 C11 N9 106.7(17) . . ?
C10 C11 H58 110.4 . . ?
N9 C11 H58 110.4 . . ?
C10 C11 H59 110.4 . . ?
N9 C11 H59 110.4 . . ?
H58 C11 H59 108.6 . . ?
C13 C12 S2 108.2(14) . . ?
C13 C12 H60 110.1 . . ?
S2 C12 H60 110.1 . . ?
C13 C12 H61 110.1 . . ?
S2 C12 H61 110.1 . . ?
H60 C12 H61 108.4 . . ?
C12 C13 N10 111.9(16) . . ?
C12 C13 C14 110.8(16) . . ?
N10 C13 C14 108.7(15) . . ?
C12 C13 H62 108.5 . . ?
N10 C13 H62 108.5 . . ?
C14 C13 H62 108.5 . . ?
O4 C14 O3 126(2) . . ?
O4 C14 C13 118.3(19) . . ?
O3 C14 C13 115.6(18) . . ?
C16 C15 N11 110.9(17) . . ?
C16 C15 H63 109.5 . . ?
N11 C15 H63 109.5 . . ?
C16 C15 H64 109.5 . . ?
N11 C15 H64 109.5 . . ?
H63 C15 H64 108.0 . . ?
C15 C16 N12 107.0(17) . . ?
C15 C16 H65 110.3 . . ?
N12 C16 H65 110.3 . . ?
C15 C16 H66 110.3 . . ?
N12 C16 H66 110.3 . . ?
H65 C16 H66 108.6 . . ?
N14 C17 C18 108.0(17) . . ?
N14 C17 H67 110.1 . . ?
C18 C17 H67 110.1 . . ?
N14 C17 H68 110.1 . . ?
C18 C17 H68 110.1 . . ?
H67 C17 H68 108.4 . . ?
N13 C18 C17 106.1(17) . . ?
N13 C18 H69 110.5 . . ?
C17 C18 H69 110.5 . . ?
N13 C18 H70 110.5 . . ?
C17 C18 H70 110.5 . . ?
H69 C18 H70 108.7 . . ?
C20 C19 S3 105.4(13) . . ?
C20 C19 H71 110.7 . . ?
S3 C19 H71 110.7 . . ?
C20 C19 H72 110.7 . . ?
S3 C19 H72 110.7 . . ?
H71 C19 H72 108.8 . . ?
N15 C20 C21 113.9(16) . . ?
N15 C20 C19 109.4(15) . . ?
C21 C20 C19 109.3(15) . . ?
N15 C20 H73 108.0 . . ?
C21 C20 H73 108.0 . . ?
C19 C20 H73 108.0 . . ?
O5 C21 O6 119.7(16) . . ?
O5 C21 C20 124.3(17) . . ?
O6 C21 C20 115.9(16) . . ?
N16 C22 C23 110.7(19) . . ?
N16 C22 H74 109.5 . . ?
C23 C22 H74 109.5 . . ?
N16 C22 H75 109.5 . . ?
C23 C22 H75 109.5 . . ?
H74 C22 H75 108.1 . . ?
C22 C23 N17 105.4(18) . . ?
C22 C23 H76 110.7 . . ?
N17 C23 H76 110.7 . . ?
C22 C23 H77 110.7 . . ?
N17 C23 H77 110.7 . . ?
H76 C23 H77 108.8 . . ?
N18 C24 C25 105(2) . . ?
N18 C24 H78 110.8 . . ?
C25 C24 H78 110.8 . . ?
N18 C24 H79 110.8 . . ?
C25 C24 H79 110.8 . . ?
H78 C24 H79 108.9 . . ?
N19 C25 C24 110.3(18) . . ?
N19 C25 H80 109.6 . . ?
C24 C25 H80 109.6 . . ?
N19 C25 H81 109.6 . . ?
C24 C25 H81 109.6 . . ?
H80 C25 H81 108.1 . . ?
C27 C26 S4 105.1(13) . . ?
C27 C26 H82 110.7 . . ?
S4 C26 H82 110.7 . . ?
C27 C26 H83 110.7 . . ?
S4 C26 H83 110.7 . . ?
H82 C26 H83 108.8 . . ?
N20 C27 C26 110.3(15) . . ?
N20 C27 C28 112.4(15) . . ?
C26 C27 C28 114.3(15) . . ?
N20 C27 H84 106.4 . . ?
C26 C27 H84 106.4 . . ?
C28 C27 H84 106.4 . . ?
O8 C28 O7 127.0(18) . . ?
O8 C28 C27 117.6(16) . . ?
O7 C28 C27 115.4(16) . . ?
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
Cd1 O1 2.421(13) 4_545 ?
Cd1 O2 2.423(13) 4_545 ?
Cd1 Cl2 2.441(5) . ?
Cd1 Cl3 2.578(5) . ?
Cd1 S1 2.590(5) . ?
Cd1 Cl1 2.797(7) . ?
Cd2 O5 2.344(13) 1_565 ?
Cd2 O6 2.389(13) 1_565 ?
Cd2 Cl4 2.469(5) . ?
Cd2 S2 2.592(5) . ?
Cd2 Cl5 2.625(6) . ?
Cd2 Cl6 2.909(5) . ?
Cd3 O3 2.398(14) . ?
Cd3 O4 2.479(13) . ?
Cd3 Cl8 2.513(6) . ?
Cd3 Cl7 2.605(5) . ?
Cd3 S3 2.607(5) . ?
Cd3 Cl9 2.660(7) . ?
Cd4 O8 2.394(13) 4_646 ?
Cd4 O7 2.447(13) 4_646 ?
Cd4 Cl11 2.467(6) . ?
Cd4 S4 2.599(5) . ?
Cd4 Cl12 2.647(6) . ?
Cd4 Cl10 2.683(7) . ?
Co1 N1 1.958(15) . ?
Co1 N3 1.968(15) . ?
Co1 N2 1.972(14) . ?
Co1 N5 1.974(14) . ?
Co1 N4 1.976(15) . ?
Co1 S1 2.250(5) . ?
Co2 N9 1.935(16) . ?
Co2 N8 1.943(16) . ?
Co2 N10 1.957(15) . ?
Co2 N7 1.992(16) . ?
Co2 N6 2.006(15) . ?
Co2 S2 2.273(6) . ?
Co3 N13 1.962(15) . ?
Co3 N14 1.969(16) . ?
Co3 N11 1.978(14) . ?
Co3 N15 1.990(14) . ?
Co3 N12 1.998(15) . ?
Co3 S3 2.286(5) . ?
Co4 N18 1.943(16) . ?
Co4 N17 1.947(16) . ?
Co4 N16 1.974(16) . ?
Co4 N19 1.988(15) . ?
Co4 N20 1.988(14) . ?
Co4 S4 2.274(5) . ?
S1 C5 1.79(2) . ?
S2 C12 1.854(18) . ?
S3 C19 1.80(2) . ?
S4 C26 1.801(19) . ?
O1 C7 1.26(2) . ?
O1 Cd1 2.421(13) 4 ?
O2 C7 1.27(2) . ?
O2 Cd1 2.423(13) 4 ?
O3 C14 1.31(2) . ?
O4 C14 1.22(2) . ?
O5 C21 1.25(2) . ?
O5 Cd2 2.344(13) 1_545 ?
O6 C21 1.32(2) . ?
O6 Cd2 2.389(13) 1_545 ?
O7 C28 1.25(2) . ?
O7 Cd4 2.447(13) 4_656 ?
O8 C28 1.22(2) . ?
O8 Cd4 2.394(13) 4_656 ?
N1 C1 1.49(2) . ?
N1 H1 0.9200 . ?
N1 H2 0.9200 . ?
N2 C2 1.48(2) . ?
N2 H3 0.9200 . ?
N2 H4 0.9200 . ?
N3 C3 1.56(2) . ?
N3 H5 0.9200 . ?
N3 H6 0.9200 . ?
N4 C4 1.43(2) . ?
N4 H7 0.9200 . ?
N4 H8 0.9200 . ?
N5 C6 1.47(2) . ?
N5 H9 0.9200 . ?
N5 H10 0.9200 . ?
N6 C8 1.43(2) . ?
N6 H11 0.9200 . ?
N6 H12 0.9200 . ?
N7 C9 1.49(2) . ?
N7 H13 0.9200 . ?
N7 H14 0.9200 . ?
N8 C10 1.51(2) . ?
N8 H15 0.9200 . ?
N8 H16 0.9200 . ?
N9 C11 1.50(3) . ?
N9 H17 0.9200 . ?
N9 H18 0.9200 . ?
N10 C13 1.50(2) . ?
N10 H19 0.9200 . ?
N10 H20 0.9200 . ?
N11 C15 1.53(2) . ?
N11 H21 0.9200 . ?
N11 H22 0.9200 . ?
N12 C16 1.56(2) . ?
N12 H23 0.9200 . ?
N12 H24 0.9200 . ?
N13 C18 1.49(3) . ?
N13 H25 0.9200 . ?
N13 H26 0.9200 . ?
N14 C17 1.45(2) . ?
N14 H27 0.9200 . ?
N14 H28 0.9200 . ?
N15 C20 1.46(2) . ?
N15 H29 0.9200 . ?
N15 H30 0.9200 . ?
N16 C22 1.47(3) . ?
N16 H31 0.9200 . ?
N16 H32 0.9200 . ?
N17 C23 1.49(2) . ?
N17 H33 0.9200 . ?
N17 H34 0.9200 . ?
N18 C24 1.46(3) . ?
N18 H35 0.9200 . ?
N18 H36 0.9200 . ?
N19 C25 1.49(2) . ?
N19 H37 0.9200 . ?
N19 H38 0.9200 . ?
N20 C27 1.46(2) . ?
N20 H39 0.9200 . ?
N20 H40 0.9200 . ?
C1 C2 1.46(3) . ?
C1 H41 0.9900 . ?
C1 H42 0.9900 . ?
C2 H43 0.9900 . ?
C2 H44 0.9900 . ?
C3 C4 1.53(3) . ?
C3 H45 0.9900 . ?
C3 H46 0.9900 . ?
C4 H47 0.9900 . ?
C4 H48 0.9900 . ?
C5 C6 1.54(3) . ?
C5 H49 0.9900 . ?
C5 H50 0.9900 . ?
C6 C7 1.52(3) . ?
C6 H51 1.0000 . ?
C8 C9 1.43(3) . ?
C8 H52 0.9900 . ?
C8 H53 0.9900 . ?
C9 H54 0.9900 . ?
C9 H55 0.9900 . ?
C10 C11 1.47(3) . ?
C10 H56 0.9900 . ?
C10 H57 0.9900 . ?
C11 H58 0.9900 . ?
C11 H59 0.9900 . ?
C12 C13 1.41(3) . ?
C12 H60 0.9900 . ?
C12 H61 0.9900 . ?
C13 C14 1.59(3) . ?
C13 H62 1.0000 . ?
C15 C16 1.41(3) . ?
C15 H63 0.9900 . ?
C15 H64 0.9900 . ?
C16 H65 0.9900 . ?
C16 H66 0.9900 . ?
C17 C18 1.56(3) . ?
C17 H67 0.9900 . ?
C17 H68 0.9900 . ?
C18 H69 0.9900 . ?
C18 H70 0.9900 . ?
C19 C20 1.59(3) . ?
C19 H71 0.9900 . ?
C19 H72 0.9900 . ?
C20 C21 1.49(3) . ?
C20 H73 1.0000 . ?
C22 C23 1.48(3) . ?
C22 H74 0.9900 . ?
C22 H75 0.9900 . ?
C23 H76 0.9900 . ?
C23 H77 0.9900 . ?
C24 C25 1.54(3) . ?
C24 H78 0.9900 . ?
C24 H79 0.9900 . ?
C25 H80 0.9900 . ?
C25 H81 0.9900 . ?
C26 C27 1.53(3) . ?
C26 H82 0.9900 . ?
C26 H83 0.9900 . ?
C27 C28 1.54(3) . ?
C27 H84 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H3 O2 0.92 2.05 2.90(2) 152.5 4_545
N4 H7 O2 0.92 2.12 2.99(2) 157.7 4_545
N4 H8 Cl3 0.92 2.69 3.353(16) 129.9 .
N11 H21 O4 0.92 2.15 3.032(19) 159.8 .
N13 H25 O4 0.92 2.04 2.91(2) 157.7 .
N6 H11 O5 0.92 2.12 2.980(19) 154.9 1_565
N8 H15 O5 0.92 2.23 2.85(2) 124.3 1_565
N6 H11 Cl5 0.92 2.93 3.440(16) 116.8 .
N16 H31 O7 0.92 2.10 2.93(2) 150.9 4_646
N18 H35 O7 0.92 2.31 3.15(2) 151.8 4_646
N18 H35 Cl10 0.92 2.88 3.470(18) 122.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 S1 C5 108.5(8) . . . . ?
N2 Co1 S1 C5 -165.8(8) . . . . ?
N5 Co1 S1 C5 19.2(8) . . . . ?
N4 Co1 S1 C5 -71.6(8) . . . . ?
N1 Co1 S1 Cd1 -143.5(5) . . . . ?
N2 Co1 S1 Cd1 -57.8(5) . . . . ?
N5 Co1 S1 Cd1 127.2(5) . . . . ?
N4 Co1 S1 Cd1 36.5(5) . . . . ?
O1 Cd1 S1 C5 122.3(10) 4_545 . . . ?
O2 Cd1 S1 C5 120.5(8) 4_545 . . . ?
Cl2 Cd1 S1 C5 -74.9(7) . . . . ?
Cl3 Cd1 S1 C5 29.2(7) . . . . ?
Cl1 Cd1 S1 C5 -165.7(7) . . . . ?
O1 Cd1 S1 Co1 18.8(7) 4_545 . . . ?
O2 Cd1 S1 Co1 17.0(4) 4_545 . . . ?
Cl2 Cd1 S1 Co1 -178.3(2) . . . . ?
Cl3 Cd1 S1 Co1 -74.3(2) . . . . ?
Cl1 Cd1 S1 Co1 90.9(3) . . . . ?
N9 Co2 S2 C12 114.0(8) . . . . ?
N8 Co2 S2 C12 -160.2(8) . . . . ?
N10 Co2 S2 C12 24.6(8) . . . . ?
N6 Co2 S2 C12 -68.2(8) . . . . ?
N9 Co2 S2 Cd2 -137.8(5) . . . . ?
N8 Co2 S2 Cd2 -51.9(5) . . . . ?
N10 Co2 S2 Cd2 132.8(5) . . . . ?
N6 Co2 S2 Cd2 40.0(5) . . . . ?
O5 Cd2 S2 C12 113.1(7) 1_565 . . . ?
O6 Cd2 S2 C12 118.2(9) 1_565 . . . ?
Cl4 Cd2 S2 C12 -77.4(7) . . . . ?
Cl5 Cd2 S2 C12 24.3(7) . . . . ?
Cl6 Cd2 S2 C12 -172.1(7) . . . . ?
O5 Cd2 S2 Co2 12.5(4) 1_565 . . . ?
O6 Cd2 S2 Co2 17.6(8) 1_565 . . . ?
Cl4 Cd2 S2 Co2 -177.9(2) . . . . ?
Cl5 Cd2 S2 Co2 -76.2(2) . . . . ?
Cl6 Cd2 S2 Co2 87.4(2) . . . . ?
N13 Co3 S3 C19 -162.1(9) . . . . ?
N14 Co3 S3 C19 112.3(8) . . . . ?
N11 Co3 S3 C19 -70.5(8) . . . . ?
N15 Co3 S3 C19 23.2(8) . . . . ?
N13 Co3 S3 Cd3 -55.0(5) . . . . ?
N14 Co3 S3 Cd3 -140.6(5) . . . . ?
N11 Co3 S3 Cd3 36.7(5) . . . . ?
N15 Co3 S3 Cd3 130.3(5) . . . . ?
O3 Cd3 S3 C19 113.4(10) . . . . ?
O4 Cd3 S3 C19 119.1(8) . . . . ?
Cl8 Cd3 S3 C19 -66.3(7) . . . . ?
Cl7 Cd3 S3 C19 31.7(7) . . . . ?
Cl9 Cd3 S3 C19 -158.4(7) . . . . ?
O3 Cd3 S3 Co3 10.7(8) . . . . ?
O4 Cd3 S3 Co3 16.4(4) . . . . ?
Cl8 Cd3 S3 Co3 -169.0(2) . . . . ?
Cl7 Cd3 S3 Co3 -71.0(2) . . . . ?
Cl9 Cd3 S3 Co3 98.9(3) . . . . ?
N18 Co4 S4 C26 -69.3(8) . . . . ?
N17 Co4 S4 C26 111.1(8) . . . . ?
N16 Co4 S4 C26 -162.3(8) . . . . ?
N20 Co4 S4 C26 22.9(8) . . . . ?
N18 Co4 S4 Cd4 40.9(5) . . . . ?
N17 Co4 S4 Cd4 -138.7(5) . . . . ?
N16 Co4 S4 Cd4 -52.1(6) . . . . ?
N20 Co4 S4 Cd4 133.0(5) . . . . ?
O8 Cd4 S4 C26 111.4(9) 4_646 . . . ?
O7 Cd4 S4 C26 116.9(7) 4_646 . . . ?
Cl11 Cd4 S4 C26 -61.9(7) . . . . ?
Cl12 Cd4 S4 C26 -160.8(7) . . . . ?
Cl10 Cd4 S4 C26 29.8(7) . . . . ?
O8 Cd4 S4 Co4 7.2(8) 4_646 . . . ?
O7 Cd4 S4 Co4 12.6(4) 4_646 . . . ?
Cl11 Cd4 S4 Co4 -166.2(2) . . . . ?
Cl12 Cd4 S4 Co4 95.0(3) . . . . ?
Cl10 Cd4 S4 Co4 -74.5(3) . . . . ?
O4 Cd3 O3 C14 -3.0(11) . . . . ?
Cl8 Cd3 O3 C14 -176.4(11) . . . . ?
Cl7 Cd3 O3 C14 88.3(11) . . . . ?
S3 Cd3 O3 C14 3.9(15) . . . . ?
Cl9 Cd3 O3 C14 -81.9(12) . . . . ?
O3 Cd3 O4 C14 3.2(12) . . . . ?
Cl8 Cd3 O4 C14 24.0(19) . . . . ?
Cl7 Cd3 O4 C14 -80.3(12) . . . . ?
S3 Cd3 O4 C14 -173.3(12) . . . . ?
Cl9 Cd3 O4 C14 102.7(12) . . . . ?
N3 Co1 N1 C1 -83.4(12) . . . . ?
N2 Co1 N1 C1 7.8(11) . . . . ?
N5 Co1 N1 C1 -174.9(12) . . . . ?
S1 Co1 N1 C1 98.6(11) . . . . ?
N1 Co1 N2 C2 17.5(12) . . . . ?
N3 Co1 N2 C2 109.0(13) . . . . ?
N4 Co1 N2 C2 -167.2(12) . . . . ?
S1 Co1 N2 C2 -73.5(12) . . . . ?
N1 Co1 N3 C3 159.1(12) . . . . ?
N2 Co1 N3 C3 73.3(12) . . . . ?
N5 Co1 N3 C3 -111.5(12) . . . . ?
N4 Co1 N3 C3 -20.7(12) . . . . ?
N3 Co1 N4 C4 -9.9(13) . . . . ?
N2 Co1 N4 C4 -100.8(13) . . . . ?
N5 Co1 N4 C4 81.5(12) . . . . ?
S1 Co1 N4 C4 168.1(12) . . . . ?
N1 Co1 N5 C6 -81.8(13) . . . . ?
N3 Co1 N5 C6 -173.4(13) . . . . ?
N4 Co1 N5 C6 102.9(13) . . . . ?
S1 Co1 N5 C6 9.3(12) . . . . ?
N8 Co2 N6 C8 -80.0(13) . . . . ?
N10 Co2 N6 C8 100.5(13) . . . . ?
N7 Co2 N6 C8 10.6(13) . . . . ?
S2 Co2 N6 C8 -172.8(12) . . . . ?
N9 Co2 N7 C9 -168.5(12) . . . . ?
N8 Co2 N7 C9 105.6(13) . . . . ?
N10 Co2 N7 C9 -79.2(13) . . . . ?
N6 Co2 N7 C9 13.8(12) . . . . ?
N9 Co2 N8 C10 -12.5(13) . . . . ?
N7 Co2 N8 C10 81.6(13) . . . . ?
N6 Co2 N8 C10 166.2(13) . . . . ?
S2 Co2 N8 C10 -100.9(12) . . . . ?
N8 Co2 N9 C11 -11.5(14) . . . . ?
N10 Co2 N9 C11 167.8(14) . . . . ?
N7 Co2 N9 C11 -102.1(14) . . . . ?
S2 Co2 N9 C11 81.2(14) . . . . ?
N9 Co2 N10 C13 -92.4(13) . . . . ?
N7 Co2 N10 C13 173.4(13) . . . . ?
N6 Co2 N10 C13 88.8(13) . . . . ?
S2 Co2 N10 C13 -3.8(12) . . . . ?
N13 Co3 N11 C15 -99.5(12) . . . . ?
N15 Co3 N11 C15 82.4(12) . . . . ?
N12 Co3 N11 C15 -7.9(12) . . . . ?
S3 Co3 N11 C15 169.5(11) . . . . ?
N13 Co3 N12 C16 74.0(12) . . . . ?
N14 Co3 N12 C16 159.6(12) . . . . ?
N11 Co3 N12 C16 -17.5(12) . . . . ?
N15 Co3 N12 C16 -111.2(12) . . . . ?
N14 Co3 N13 C18 18.1(14) . . . . ?
N11 Co3 N13 C18 -164.5(14) . . . . ?
N12 Co3 N13 C18 109.5(14) . . . . ?
S3 Co3 N13 C18 -72.9(13) . . . . ?
N13 Co3 N14 C17 9.7(13) . . . . ?
N15 Co3 N14 C17 -172.4(13) . . . . ?
N12 Co3 N14 C17 -81.9(13) . . . . ?
S3 Co3 N14 C17 100.6(13) . . . . ?
N14 Co3 N15 C20 -87.0(13) . . . . ?
N11 Co3 N15 C20 95.5(13) . . . . ?
N12 Co3 N15 C20 -178.5(13) . . . . ?
S3 Co3 N15 C20 4.1(12) . . . . ?
N18 Co4 N16 C22 -171.4(14) . . . . ?
N17 Co4 N16 C22 14.8(14) . . . . ?
N19 Co4 N16 C22 104.7(14) . . . . ?
S4 Co4 N16 C22 -78.4(14) . . . . ?
N16 Co4 N17 C23 12.4(13) . . . . ?
N19 Co4 N17 C23 -79.1(13) . . . . ?
N20 Co4 N17 C23 -171.1(13) . . . . ?
S4 Co4 N17 C23 102.7(12) . . . . ?
N16 Co4 N18 C24 -76.0(17) . . . . ?
N19 Co4 N18 C24 15.2(16) . . . . ?
N20 Co4 N18 C24 107.0(16) . . . . ?
S4 Co4 N18 C24 -166.6(16) . . . . ?
N18 Co4 N19 C25 9.8(13) . . . . ?
N17 Co4 N19 C25 -170.8(13) . . . . ?
N16 Co4 N19 C25 102.6(13) . . . . ?
N20 Co4 N19 C25 -82.3(13) . . . . ?
N18 Co4 N20 C27 97.0(13) . . . . ?
N17 Co4 N20 C27 -89.2(13) . . . . ?
N19 Co4 N20 C27 -179.1(12) . . . . ?
S4 Co4 N20 C27 4.1(12) . . . . ?
Co1 N1 C1 C2 -32.6(18) . . . . ?
N1 C1 C2 N2 47(2) . . . . ?
Co1 N2 C2 C1 -39.0(18) . . . . ?
Co1 N3 C3 C4 44.7(16) . . . . ?
Co1 N4 C4 C3 38.5(17) . . . . ?
N3 C3 C4 N4 -52.6(17) . . . . ?
Co1 S1 C5 C6 -44.7(13) . . . . ?
Cd1 S1 C5 C6 -161.1(12) . . . . ?
Co1 N5 C6 C7 83.8(18) . . . . ?
Co1 N5 C6 C5 -40.5(19) . . . . ?
S1 C5 C6 N5 56.6(18) . . . . ?
S1 C5 C6 C7 -68.7(19) . . . . ?
Cd1 O1 C7 O2 2(2) 4 . . . ?
Cd1 O1 C7 C6 -176.7(16) 4 . . . ?
Cd1 O2 C7 O1 -2(2) 4 . . . ?
Cd1 O2 C7 C6 176.6(17) 4 . . . ?
N5 C6 C7 O1 28(3) . . . . ?
C5 C6 C7 O1 149.0(18) . . . . ?
N5 C6 C7 O2 -151.2(18) . . . . ?
C5 C6 C7 O2 -30(3) . . . . ?
Co2 N6 C8 C9 -34.4(19) . . . . ?
N6 C8 C9 N7 48(2) . . . . ?
Co2 N7 C9 C8 -36.5(19) . . . . ?
Co2 N8 C10 C11 35(2) . . . . ?
N8 C10 C11 N9 -44(2) . . . . ?
Co2 N9 C11 C10 33(2) . . . . ?
Co2 S2 C12 C13 -46.7(13) . . . . ?
Cd2 S2 C12 C13 -161.3(12) . . . . ?
S2 C12 C13 N10 51.4(18) . . . . ?
S2 C12 C13 C14 -70.0(18) . . . . ?
Co2 N10 C13 C12 -28(2) . . . . ?
Co2 N10 C13 C14 94.5(16) . . . . ?
Cd3 O4 C14 O3 -6(2) . . . . ?
Cd3 O4 C14 C13 178.5(17) . . . . ?
Cd3 O3 C14 O4 6(2) . . . . ?
Cd3 O3 C14 C13 -178.2(15) . . . . ?
C12 C13 C14 O4 -33(3) . . . . ?
N10 C13 C14 O4 -156.7(18) . . . . ?
C12 C13 C14 O3 150.7(18) . . . . ?
N10 C13 C14 O3 27(2) . . . . ?
Co3 N11 C15 C16 35.6(19) . . . . ?
N11 C15 C16 N12 -51(2) . . . . ?
Co3 N12 C16 C15 41.6(18) . . . . ?
Co3 N14 C17 C18 -33.8(19) . . . . ?
Co3 N13 C18 C17 -39.6(19) . . . . ?
N14 C17 C18 N13 48(2) . . . . ?
Co3 S3 C19 C20 -45.5(12) . . . . ?
Cd3 S3 C19 C20 -162.5(11) . . . . ?
Co3 N15 C20 C21 87.1(17) . . . . ?
Co3 N15 C20 C19 -35.5(18) . . . . ?
S3 C19 C20 N15 55.4(17) . . . . ?
S3 C19 C20 C21 -70.0(17) . . . . ?
Cd2 O5 C21 O6 -1.8(17) 1_545 . . . ?
Cd2 O5 C21 C20 179.3(16) 1_545 . . . ?
Cd2 O6 C21 O5 1.7(17) 1_545 . . . ?
Cd2 O6 C21 C20 -179.3(14) 1_545 . . . ?
N15 C20 C21 O5 -147.3(17) . . . . ?
C19 C20 C21 O5 -25(3) . . . . ?
N15 C20 C21 O6 34(2) . . . . ?
C19 C20 C21 O6 156.4(16) . . . . ?
Co4 N16 C22 C23 -40(2) . . . . ?
N16 C22 C23 N17 51(2) . . . . ?
Co4 N17 C23 C22 -36.4(19) . . . . ?
Co4 N18 C24 C25 -35(2) . . . . ?
Co4 N19 C25 C24 -31(2) . . . . ?
N18 C24 C25 N19 41(2) . . . . ?
Co4 S4 C26 C27 -46.3(13) . . . . ?
Cd4 S4 C26 C27 -165.1(11) . . . . ?
Co4 N20 C27 C26 -36.9(18) . . . . ?
Co4 N20 C27 C28 91.9(15) . . . . ?
S4 C26 C27 N20 56.8(17) . . . . ?
S4 C26 C27 C28 -71.0(18) . . . . ?
Cd4 O8 C28 O7 5(2) 4_656 . . . ?
Cd4 O8 C28 C27 -177.0(15) 4_656 . . . ?
Cd4 O7 C28 O8 -5(2) 4_656 . . . ?
Cd4 O7 C28 C27 177.1(14) 4_656 . . . ?
N20 C27 C28 O8 26(2) . . . . ?
C26 C27 C28 O8 152.9(17) . . . . ?
N20 C27 C28 O7 -155.3(16) . . . . ?
C26 C27 C28 O7 -29(2) . . . . ?
