#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321333.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_4321333
loop_
_publ_author_name
'Katherine J. Franz'
'Nisha Singh'
'Bernhard Spingler'
'Stephen J. Lippard'
_publ_section_title
;
 Aminotroponiminates as Ligands for Potential Metal-Based Nitric Oxide
 Sensors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4081
_journal_page_last               4092
_journal_paper_doi               10.1021/ic000344q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         CoC44H46N6O4S2
_chemical_formula_sum            'C45 H48 Cl2 Co N6 O4 S2'
_chemical_formula_weight         930.84
_chemical_name_common            '[Co(iPrDATI)2]'
_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                102.7690(10)
_cell_angle_beta                 101.4010(10)
_cell_angle_gamma                94.3090(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1739(2)
_cell_length_b                   13.2855(3)
_cell_length_c                   14.8238(3)
_cell_measurement_temperature    188(2)
_cell_volume                     2274.34(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14424
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.847032
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10060
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+3.0574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                7829
_reflns_number_total             10060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000344q_3.cif
_cod_data_source_block           sad
_cod_database_code               4321333
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.46043(3) 0.23808(3) 0.24053(2) 0.02696(11) Uani 1 1 d . . .
N1 N 0.5143(2) 0.29166(18) 0.13881(16) 0.0280(5) Uani 1 1 d . . .
N2 N 0.3791(2) 0.12686(19) 0.12756(17) 0.0311(5) Uani 1 1 d . . .
N3 N 0.3795(2) 0.32689(19) 0.32666(16) 0.0294(5) Uani 1 1 d . . .
N4 N 0.5268(2) 0.20339(18) 0.36249(16) 0.0289(5) Uani 1 1 d . . .
N5 N 0.9851(3) 0.2192(3) -0.0649(2) 0.0554(8) Uani 1 1 d . . .
N6 N 1.0087(2) 0.4063(3) 0.7179(2) 0.0525(8) Uani 1 1 d . . .
S1 S 0.60172(6) 0.39662(5) 0.16031(5) 0.03020(16) Uani 1 1 d . . .
S2 S 0.61887(6) 0.12144(5) 0.36799(5) 0.03268(17) Uani 1 1 d . . .
O1 O 0.5446(2) 0.48512(16) 0.14509(16) 0.0407(5) Uani 1 1 d . . .
O2 O 0.66875(19) 0.40661(17) 0.25397(14) 0.0375(5) Uani 1 1 d . . .
O3 O 0.6783(2) 0.13105(18) 0.29486(15) 0.0409(5) Uani 1 1 d . . .
O4 O 0.5670(2) 0.01911(16) 0.36407(17) 0.0469(6) Uani 1 1 d . . .
C1 C 0.4475(2) 0.2466(2) 0.04877(19) 0.0287(6) Uani 1 1 d . . .
C2 C 0.43268(15) 0.29768(15) -0.02367(11) 0.0362(7) Uani 1 1 d . . .
H2B H 0.4665 0.3680 -0.0053 0.043 Uiso 1 1 calc R . .
C3 C 0.37645(15) 0.26432(15) -0.11997(11) 0.0481(8) Uani 1 1 d R . .
H3B H 0.3718 0.3169 -0.1543 0.058 Uiso 1 1 d R . .
C4 C 0.32797(15) 0.16760(15) -0.17056(11) 0.0525(10) Uani 1 1 d R . .
H4B H 0.2959 0.1597 -0.2360 0.063 Uiso 1 1 d R . .
C5 C 0.32090(15) 0.07860(15) -0.13524(11) 0.0461(8) Uani 1 1 d R . .
H5A H 0.2960 0.0151 -0.1819 0.055 Uiso 1 1 d R . .
C6 C 0.3444(3) 0.0689(3) -0.0436(2) 0.0390(7) Uani 1 1 d . . .
H6A H 0.3306 -0.0002 -0.0371 0.047 Uiso 1 1 calc R . .
C7 C 0.3863(2) 0.1452(2) 0.04490(19) 0.0297(6) Uani 1 1 d . . .
C8 C 0.3117(3) 0.0305(3) 0.1307(2) 0.0413(7) Uani 1 1 d . . .
H8A H 0.2498 0.0094 0.0723 0.050 Uiso 1 1 calc R . .
C9 C 0.2590(4) 0.0541(4) 0.2163(3) 0.0639(12) Uani 1 1 d . . .
H9A H 0.2130 0.1111 0.2123 0.096 Uiso 1 1 calc R . .
H9B H 0.3187 0.0745 0.2743 0.096 Uiso 1 1 calc R . .
H9C H 0.2111 -0.0079 0.2178 0.096 Uiso 1 1 calc R . .
C10 C 0.3841(4) -0.0577(3) 0.1335(3) 0.0622(11) Uani 1 1 d . . .
H10A H 0.4170 -0.0709 0.0774 0.093 Uiso 1 1 calc R . .
H10B H 0.3371 -0.1208 0.1341 0.093 Uiso 1 1 calc R . .
H10C H 0.4447 -0.0385 0.1909 0.093 Uiso 1 1 calc R . .
C11 C 0.6886(2) 0.3758(2) 0.0754(2) 0.0305(6) Uani 1 1 d . . .
C12 C 0.6790(3) 0.4373(3) 0.0120(2) 0.0423(7) Uani 1 1 d . . .
H12A H 0.6303 0.4900 0.0165 0.051 Uiso 1 1 calc R . .
C13 C 0.7408(3) 0.4230(3) -0.0601(3) 0.0518(9) Uani 1 1 d . . .
H13A H 0.7304 0.4632 -0.1060 0.062 Uiso 1 1 calc R . .
C14 C 0.8145(3) 0.3526(3) -0.0637(2) 0.0465(8) Uani 1 1 d . . .
H14A H 0.8548 0.3431 -0.1130 0.056 Uiso 1 1 calc R . .
C15 C 0.8334(3) 0.2918(2) 0.0046(2) 0.0358(7) Uani 1 1 d . . .
C16 C 0.9163(3) 0.2212(3) 0.0030(2) 0.0424(8) Uani 1 1 d . . .
C17 C 0.9251(3) 0.1586(3) 0.0648(3) 0.0487(8) Uani 1 1 d . . .
H17A H 0.9789 0.1104 0.0634 0.058 Uiso 1 1 calc R . .
C18 C 0.8550(3) 0.1642(3) 0.1312(3) 0.0470(8) Uani 1 1 d . . .
H18A H 0.8622 0.1189 0.1728 0.056 Uiso 1 1 calc R . .
C19 C 0.7779(3) 0.2328(2) 0.1367(2) 0.0374(7) Uani 1 1 d . . .
H19A H 0.7326 0.2360 0.1823 0.045 Uiso 1 1 calc R . .
C20 C 0.7654(2) 0.2998(2) 0.0735(2) 0.0310(6) Uani 1 1 d . . .
C21 C 1.0657(4) 0.3109(4) -0.0486(3) 0.0704(13) Uani 1 1 d . . .
H21A H 1.0285 0.3734 -0.0331 0.106 Uiso 1 1 calc R . .
H21B H 1.0947 0.3102 -0.1058 0.106 Uiso 1 1 calc R . .
H21C H 1.1285 0.3112 0.0043 0.106 Uiso 1 1 calc R . .
C22 C 1.0353(4) 0.1232(5) -0.0886(4) 0.0845(16) Uani 1 1 d . . .
H22A H 0.9782 0.0634 -0.0987 0.127 Uiso 1 1 calc R . .
H22B H 1.0981 0.1214 -0.0364 0.127 Uiso 1 1 calc R . .
H22C H 1.0634 0.1204 -0.1466 0.127 Uiso 1 1 calc R . .
C23 C 0.4698(2) 0.2353(2) 0.43400(19) 0.0284(6) Uani 1 1 d . . .
C24 C 0.4703(3) 0.1879(2) 0.5082(2) 0.0361(7) Uani 1 1 d . . .
H24A H 0.5037 0.1251 0.5014 0.043 Uiso 1 1 calc R . .
C25 C 0.4303(3) 0.2161(3) 0.5920(2) 0.0437(8) Uani 1 1 d . . .
H25A H 0.4357 0.1673 0.6304 0.052 Uiso 1 1 calc R . .
C26 C 0.3847(3) 0.3039(3) 0.6257(2) 0.0469(8) Uani 1 1 d . . .
H26A H 0.3668 0.3114 0.6861 0.056 Uiso 1 1 calc R . .
C27 C 0.3620(3) 0.3837(3) 0.5800(2) 0.0396(7) Uani 1 1 d . . .
H27A H 0.3396 0.4432 0.6172 0.047 Uiso 1 1 calc R . .
C28 C 0.3670(3) 0.3894(2) 0.4901(2) 0.0348(6) Uani 1 1 d . . .
H28A H 0.3439 0.4510 0.4740 0.042 Uiso 1 1 calc R . .
C29 C 0.4011(2) 0.3180(2) 0.41540(19) 0.0285(6) Uani 1 1 d . . .
C30 C 0.3004(3) 0.3993(2) 0.2978(2) 0.0331(6) Uani 1 1 d . . .
H30A H 0.2429 0.4040 0.3378 0.040 Uiso 1 1 calc R . .
C31 C 0.2399(3) 0.3543(3) 0.1945(2) 0.0440(8) Uani 1 1 d . . .
H31A H 0.2021 0.2844 0.1875 0.066 Uiso 1 1 calc R . .
H31B H 0.2951 0.3506 0.1542 0.066 Uiso 1 1 calc R . .
H31C H 0.1838 0.3992 0.1755 0.066 Uiso 1 1 calc R . .
C32 C 0.3599(3) 0.5075(3) 0.3107(2) 0.0421(7) Uani 1 1 d . . .
H32A H 0.3981 0.5352 0.3774 0.063 Uiso 1 1 calc R . .
H32B H 0.3043 0.5530 0.2921 0.063 Uiso 1 1 calc R . .
H32C H 0.4157 0.5044 0.2710 0.063 Uiso 1 1 calc R . .
C33 C 0.7153(2) 0.1641(2) 0.4796(2) 0.0324(6) Uani 1 1 d . . .
C34 C 0.7270(3) 0.0938(3) 0.5350(3) 0.0489(9) Uani 1 1 d . . .
H34A H 0.6839 0.0270 0.5133 0.059 Uiso 1 1 calc R . .
C35 C 0.8024(3) 0.1203(4) 0.6236(3) 0.0620(12) Uani 1 1 d . . .
H35A H 0.8104 0.0712 0.6616 0.074 Uiso 1 1 calc R . .
C36 C 0.8646(3) 0.2160(3) 0.6557(2) 0.0508(9) Uani 1 1 d . . .
H36A H 0.9129 0.2337 0.7171 0.061 Uiso 1 1 calc R . .
C37 C 0.8581(3) 0.2894(3) 0.5990(2) 0.0356(7) Uani 1 1 d . . .
C38 C 0.9273(3) 0.3877(3) 0.6299(2) 0.0389(7) Uani 1 1 d . . .
C39 C 0.9137(3) 0.4579(3) 0.5756(3) 0.0467(8) Uani 1 1 d . . .
H39A H 0.9574 0.5244 0.5974 0.056 Uiso 1 1 calc R . .
C40 C 0.8356(3) 0.4337(2) 0.4873(3) 0.0424(8) Uani 1 1 d . . .
H40A H 0.8280 0.4840 0.4506 0.051 Uiso 1 1 calc R . .
C41 C 0.7709(3) 0.3390(2) 0.4537(2) 0.0346(6) Uani 1 1 d . . .
H41A H 0.7201 0.3234 0.3935 0.042 Uiso 1 1 calc R . .
C42 C 0.7801(2) 0.2644(2) 0.5089(2) 0.0306(6) Uani 1 1 d . . .
C43 C 1.0416(4) 0.5160(4) 0.7661(4) 0.0828(16) Uani 1 1 d . . .
H43A H 0.9739 0.5498 0.7729 0.124 Uiso 1 1 calc R . .
H43B H 1.0837 0.5500 0.7287 0.124 Uiso 1 1 calc R . .
H43C H 1.0895 0.5219 0.8290 0.124 Uiso 1 1 calc R . .
C44 C 1.1086(3) 0.3558(4) 0.7079(3) 0.0587(10) Uani 1 1 d . . .
H44A H 1.0862 0.2823 0.6753 0.088 Uiso 1 1 calc R . .
H44B H 1.1562 0.3613 0.7708 0.088 Uiso 1 1 calc R . .
H44C H 1.1510 0.3898 0.6707 0.088 Uiso 1 1 calc R . .
C1S C 1.0300(11) 0.8379(8) 0.6151(8) 0.235(4) Uani 1 1 d DU . .
Cl1 Cl 1.0312(4) 0.9658(4) 0.6570(3) 0.1798(16) Uani 0.70 1 d PDU . .
Cl2 Cl 0.9080(5) 0.7705(5) 0.5751(5) 0.184(2) Uani 0.50 1 d PDU . .
Cl1A Cl 0.9696(8) 0.9078(7) 0.6966(6) 0.143(2) Uani 0.30 1 d PDU . .
Cl2A Cl 0.9687(14) 0.8896(11) 0.5347(8) 0.229(5) Uani 0.30 1 d PDU . .
Cl1B Cl 0.9224(11) 0.7907(11) 0.6499(10) 0.149(4) Uani 0.20 1 d PDU . .
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'
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'
Co Co 0.3494 0.9721 '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'
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
N4 Co1 N2 120.92(10) . . ?
N4 Co1 N3 80.33(9) . . ?
N2 Co1 N3 122.55(10) . . ?
N4 Co1 N1 138.20(10) . . ?
N2 Co1 N1 80.75(9) . . ?
N3 Co1 N1 120.03(10) . . ?
C1 N1 S1 122.3(2) . . ?
C1 N1 Co1 112.47(18) . . ?
S1 N1 Co1 123.18(13) . . ?
C7 N2 C8 119.6(2) . . ?
C7 N2 Co1 114.96(19) . . ?
C8 N2 Co1 125.41(19) . . ?
C29 N3 C30 119.8(2) . . ?
C29 N3 Co1 115.29(19) . . ?
C30 N3 Co1 124.90(17) . . ?
C23 N4 S2 122.9(2) . . ?
C23 N4 Co1 114.07(18) . . ?
S2 N4 Co1 121.44(13) . . ?
C16 N5 C21 115.7(3) . . ?
C16 N5 C22 114.8(4) . . ?
C21 N5 C22 112.2(4) . . ?
C38 N6 C44 112.3(3) . . ?
C38 N6 C43 114.5(4) . . ?
C44 N6 C43 109.7(3) . . ?
O2 S1 O1 116.14(13) . . ?
O2 S1 N1 105.42(13) . . ?
O1 S1 N1 112.17(13) . . ?
O2 S1 C11 110.06(14) . . ?
O1 S1 C11 105.60(14) . . ?
N1 S1 C11 107.19(12) . . ?
O4 S2 O3 116.93(15) . . ?
O4 S2 N4 111.72(14) . . ?
O3 S2 N4 104.81(13) . . ?
O4 S2 C33 106.72(14) . . ?
O3 S2 C33 108.48(14) . . ?
N4 S2 C33 107.87(13) . . ?
C2 C1 N1 122.8(2) . . ?
C2 C1 C7 125.1(2) . . ?
N1 C1 C7 111.8(2) . . ?
C1 C2 C3 131.68(13) . . ?
C4 C3 C2 129.2 . . ?
C3 C4 C5 126.0 . . ?
C6 C5 C4 129.88(15) . . ?
C5 C6 C7 131.3(3) . . ?
N2 C7 C6 122.7(3) . . ?
N2 C7 C1 115.6(2) . . ?
C6 C7 C1 121.5(3) . . ?
N2 C8 C9 108.4(3) . . ?
N2 C8 C10 111.2(3) . . ?
C9 C8 C10 111.6(3) . . ?
C12 C11 C20 121.0(3) . . ?
C12 C11 S1 116.8(2) . . ?
C20 C11 S1 122.2(2) . . ?
C11 C12 C13 120.5(3) . . ?
C14 C13 C12 120.0(3) . . ?
C13 C14 C15 121.6(3) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 C20 118.9(3) . . ?
C16 C15 C20 120.0(3) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 N5 123.3(3) . . ?
C15 C16 N5 117.7(3) . . ?
C16 C17 C18 121.0(3) . . ?
C19 C18 C17 121.6(3) . . ?
C18 C19 C20 119.6(3) . . ?
C19 C20 C11 123.5(3) . . ?
C19 C20 C15 118.8(3) . . ?
C11 C20 C15 117.6(3) . . ?
C24 C23 N4 123.4(3) . . ?
C24 C23 C29 124.9(3) . . ?
N4 C23 C29 111.4(2) . . ?
C23 C24 C25 131.6(3) . . ?
C26 C25 C24 128.8(3) . . ?
C25 C26 C27 126.4(3) . . ?
C28 C27 C26 129.9(3) . . ?
C27 C28 C29 131.2(3) . . ?
N3 C29 C28 122.3(3) . . ?
N3 C29 C23 115.4(2) . . ?
C28 C29 C23 122.1(2) . . ?
N3 C30 C32 112.2(3) . . ?
N3 C30 C31 108.4(2) . . ?
C32 C30 C31 110.6(3) . . ?
C34 C33 C42 121.6(3) . . ?
C34 C33 S2 116.2(2) . . ?
C42 C33 S2 122.1(2) . . ?
C33 C34 C35 120.1(3) . . ?
C36 C35 C34 120.6(3) . . ?
C35 C36 C37 121.0(3) . . ?
C36 C37 C38 121.4(3) . . ?
C36 C37 C42 119.1(3) . . ?
C38 C37 C42 119.4(3) . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 N6 123.5(3) . . ?
C37 C38 N6 117.2(3) . . ?
C38 C39 C40 121.1(3) . . ?
C41 C40 C39 121.2(3) . . ?
C40 C41 C42 119.7(3) . . ?
C41 C42 C33 123.4(3) . . ?
C41 C42 C37 119.1(3) . . ?
C33 C42 C37 117.5(3) . . ?
Cl2A C1S Cl2 75.4(9) . . ?
Cl2A C1S Cl1B 101.3(12) . . ?
Cl2 C1S Cl1B 38.1(5) . . ?
Cl2A C1S Cl1 68.9(7) . . ?
Cl2 C1S Cl1 116.3(9) . . ?
Cl1B C1S Cl1 101.5(9) . . ?
Cl2A C1S Cl1A 92.0(9) . . ?
Cl2 C1S Cl1A 85.2(8) . . ?
Cl1B C1S Cl1A 56.6(7) . . ?
Cl1 C1S Cl1A 47.0(4) . . ?
Cl1A Cl1 C1S 66.8(5) . . ?
Cl1A Cl1 Cl2A 94.0(7) . . ?
C1S Cl1 Cl2A 53.5(5) . . ?
Cl1B Cl2 C1S 72.3(7) . . ?
Cl1B Cl2 Cl2A 108.0(9) . . ?
C1S Cl2 Cl2A 52.0(5) . . ?
Cl1B Cl2 Cl1A 40.1(8) . . ?
C1S Cl2 Cl1A 48.8(5) . . ?
Cl2A Cl2 Cl1A 68.3(5) . . ?
Cl1 Cl1A Cl1B 123.3(7) . . ?
Cl1 Cl1A C1S 66.2(5) . . ?
Cl1B Cl1A C1S 60.2(5) . . ?
Cl1 Cl1A Cl2 100.0(5) . . ?
Cl1B Cl1A Cl2 25.7(5) . . ?
C1S Cl1A Cl2 46.0(4) . . ?
Cl1 Cl1A Cl2A 51.5(5) . . ?
Cl1B Cl1A Cl2A 76.0(7) . . ?
C1S Cl1A Cl2A 42.5(5) . . ?
Cl2 Cl1A Cl2A 50.5(4) . . ?
C1S Cl2A Cl1 57.6(5) . . ?
C1S Cl2A Cl2 52.6(6) . . ?
Cl1 Cl2A Cl2 94.1(6) . . ?
C1S Cl2A Cl1A 45.5(5) . . ?
Cl1 Cl2A Cl1A 34.5(3) . . ?
Cl2 Cl2A Cl1A 61.3(4) . . ?
Cl2 Cl1B Cl1A 114.2(12) . . ?
Cl2 Cl1B C1S 69.5(7) . . ?
Cl1A Cl1B C1S 63.2(6) . . ?
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
Co1 N4 1.995(2) . ?
Co1 N2 2.000(2) . ?
Co1 N3 1.999(2) . ?
Co1 N1 2.001(2) . ?
N1 C1 1.395(3) . ?
N1 S1 1.620(2) . ?
N2 C7 1.319(4) . ?
N2 C8 1.482(4) . ?
N3 C29 1.323(3) . ?
N3 C30 1.481(4) . ?
N4 C23 1.386(4) . ?
N4 S2 1.623(2) . ?
N5 C16 1.430(4) . ?
N5 C21 1.450(6) . ?
N5 C22 1.458(6) . ?
N6 C38 1.433(4) . ?
N6 C44 1.449(5) . ?
N6 C43 1.461(5) . ?
S1 O2 1.437(2) . ?
S1 O1 1.447(2) . ?
S1 C11 1.788(3) . ?
S2 O4 1.439(2) . ?
S2 O3 1.440(2) . ?
S2 C33 1.776(3) . ?
C1 C2 1.382(3) . ?
C1 C7 1.473(4) . ?
C2 C3 1.4111 . ?
C3 C4 1.3590 . ?
C4 C5 1.3985 . ?
C5 C6 1.369(4) . ?
C6 C7 1.441(4) . ?
C8 C9 1.516(5) . ?
C8 C10 1.522(5) . ?
C11 C12 1.368(4) . ?
C11 C20 1.426(4) . ?
C12 C13 1.413(5) . ?
C13 C14 1.344(5) . ?
C14 C15 1.423(5) . ?
C15 C16 1.429(5) . ?
C15 C20 1.429(4) . ?
C16 C17 1.361(5) . ?
C17 C18 1.417(5) . ?
C18 C19 1.358(5) . ?
C19 C20 1.423(4) . ?
C23 C24 1.382(4) . ?
C23 C29 1.471(4) . ?
C24 C25 1.408(4) . ?
C25 C26 1.367(5) . ?
C26 C27 1.395(5) . ?
C27 C28 1.363(4) . ?
C28 C29 1.441(4) . ?
C30 C32 1.515(5) . ?
C30 C31 1.526(4) . ?
C33 C34 1.371(4) . ?
C33 C42 1.428(4) . ?
C34 C35 1.401(5) . ?
C35 C36 1.363(6) . ?
C36 C37 1.420(5) . ?
C37 C38 1.429(4) . ?
C37 C42 1.431(4) . ?
C38 C39 1.359(5) . ?
C39 C40 1.413(5) . ?
C40 C41 1.367(4) . ?
C41 C42 1.416(4) . ?
C1S Cl2A 1.593(13) . ?
C1S Cl2 1.605(12) . ?
C1S Cl1B 1.632(13) . ?
C1S Cl1 1.673(11) . ?
C1S Cl1A 1.680(13) . ?
Cl1 Cl1A 1.336(9) . ?
Cl1 Cl2A 1.848(13) . ?
Cl2 Cl1B 1.057(12) . ?
Cl2 Cl2A 1.955(16) . ?
Cl2 Cl1A 2.223(10) . ?
Cl1A Cl1B 1.570(15) . ?
Cl1A Cl2A 2.355(14) . ?
