#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:28:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179142 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/03/4310397.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_4310397
loop_
_publ_author_name
'Shane G. Telfer'
'Tomohiro Sato'
'Reiko Kuroda'
'Julie Lefebvre'
'Daniel B. Leznoff'
_publ_section_title
;
 Dinuclear Complexes of Chiral Tetradentate Pyridylimine Ligands:
 Diastereoselectivity, Positive Cooperativity, Anion Selectivity, Ligand
 Self-Sorting Based on Chirality, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              421
_journal_page_last               429
_journal_paper_doi               10.1021/ic034585k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C68 H89 Cl6 Co3 N11 O4'
_chemical_formula_weight         1513.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.643(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5946(18)
_cell_length_b                   22.246(4)
_cell_length_c                   15.350(2)
_cell_measurement_reflns_used    15744
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      1.42
_cell_volume                     3705.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27513
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         15744
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0478P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                11119
_reflns_number_total             15744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034585ksi20030911_020152.cif
_cod_data_source_block           st192a
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3705.0(10)
_cod_database_code               4310397
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
N1 N 0.6578(3) 0.04634(16) 0.5612(2) 0.0218(8) Uani 1 1 d . . .
C2 C 0.5486(4) 0.0760(2) 0.5324(3) 0.0246(9) Uani 1 1 d . . .
C3 C 0.4383(4) 0.0465(2) 0.4822(3) 0.0329(11) Uani 1 1 d . . .
H3 H 0.3642 0.0674 0.4634 0.039 Uiso 1 1 calc R . .
C4 C 0.4398(4) -0.0124(2) 0.4611(3) 0.0402(12) Uani 1 1 d . . .
H4 H 0.3669 -0.0321 0.4275 0.048 Uiso 1 1 calc R . .
C5 C 0.5512(4) -0.0433(2) 0.4901(3) 0.0402(12) Uani 1 1 d . . .
H5 H 0.5544 -0.0839 0.4763 0.048 Uiso 1 1 calc R . .
C6 C 0.6584(4) -0.0118(2) 0.5405(3) 0.0319(11) Uani 1 1 d . . .
H6 H 0.7331 -0.0323 0.5603 0.038 Uiso 1 1 calc R . .
C7 C 0.5520(4) 0.1398(2) 0.5581(3) 0.0231(9) Uani 1 1 d . . .
H7 H 0.4794 0.1618 0.5426 0.028 Uiso 1 1 calc R . .
N8 N 0.6553(3) 0.16475(15) 0.6016(2) 0.0214(7) Uani 1 1 d . . .
C9 C 0.6622(4) 0.22819(19) 0.6321(3) 0.0238(9) Uani 1 1 d . . .
H9 H 0.7308 0.2301 0.6918 0.029 Uiso 1 1 calc R . .
C10 C 0.6991(4) 0.2689(2) 0.5657(3) 0.0293(10) Uani 1 1 d . . .
H10 H 0.7610 0.2470 0.5482 0.035 Uiso 1 1 calc R . .
C11 C 0.7609(5) 0.3271(2) 0.6146(4) 0.0404(12) Uani 1 1 d . . .
H11A H 0.7832 0.3516 0.5715 0.061 Uiso 1 1 calc R . .
H11B H 0.8335 0.3172 0.6666 0.061 Uiso 1 1 calc R . .
H11C H 0.7045 0.3488 0.6360 0.061 Uiso 1 1 calc R . .
C12 C 0.5934(4) 0.2836(2) 0.4756(3) 0.0378(12) Uani 1 1 d . . .
H12A H 0.6231 0.3088 0.4373 0.057 Uiso 1 1 calc R . .
H12B H 0.5295 0.3042 0.4899 0.057 Uiso 1 1 calc R . .
H12C H 0.5611 0.2470 0.4429 0.057 Uiso 1 1 calc R . .
C13 C 0.5490(4) 0.2506(2) 0.6518(3) 0.0292(10) Uani 1 1 d . . .
H13A H 0.5534 0.2938 0.6609 0.035 Uiso 1 1 calc R . .
H13B H 0.4743 0.2412 0.5999 0.035 Uiso 1 1 calc R . .
O14 O 0.5489(3) 0.22135(15) 0.7328(2) 0.0353(8) Uani 1 1 d . . .
C15 C 0.4492(4) 0.2380(2) 0.7618(3) 0.0316(10) Uani 1 1 d . . .
H15A H 0.3716 0.2242 0.7170 0.038 Uiso 1 1 calc R . .
H15B H 0.4457 0.2813 0.7673 0.038 Uiso 1 1 calc R . .
C16 C 0.4730(4) 0.2087(2) 0.8543(3) 0.0310(10) Uani 1 1 d . . .
C17 C 0.5081(4) 0.1477(2) 0.8662(3) 0.0348(11) Uani 1 1 d . A .
H17 H 0.5108 0.1253 0.8158 0.042 Uiso 1 1 calc R . .
C18 C 0.5386(4) 0.1212(2) 0.9530(4) 0.0437(13) Uani 1 1 d . . .
C19 C 0.5355(4) 0.1542(3) 1.0281(3) 0.0435(13) Uani 1 1 d . A .
H19 H 0.5563 0.1357 1.0860 0.052 Uiso 1 1 calc R . .
C20 C 0.5019(4) 0.2145(2) 1.0194(3) 0.0366(12) Uani 1 1 d . . .
C21 C 0.4706(4) 0.2406(2) 0.9311(3) 0.0337(11) Uani 1 1 d . A .
H21 H 0.4475 0.2809 0.9237 0.040 Uiso 1 1 calc R . .
C22 C 0.5042(5) 0.2503(3) 1.1036(3) 0.0514(15) Uani 1 1 d . A .
H22A H 0.5013 0.2234 1.1516 0.077 Uiso 1 1 calc R . .
H22B H 0.4342 0.2767 1.0867 0.077 Uiso 1 1 calc R . .
H22C H 0.5786 0.2737 1.1259 0.077 Uiso 1 1 calc R . .
C23A C 0.5812(7) 0.0570(3) 0.9668(5) 0.082(2) Uani 0.741(8) 1 d P A 1
H23A H 0.5827 0.0397 0.9092 0.099 Uiso 0.741(8) 1 calc PR A 1
H23B H 0.5281 0.0328 0.9895 0.099 Uiso 0.741(8) 1 calc PR A 1
O24A O 0.7121(4) 0.06140(19) 1.0400(3) 0.0300(13) Uiso 0.741(8) 1 d P A 1
C25A C 0.7569(5) 0.0072(3) 1.0674(4) 0.0537(15) Uani 0.741(8) 1 d P A 1
H25A H 0.6934 -0.0167 1.0784 0.064 Uiso 0.741(8) 1 calc PR A 1
H25B H 0.8249 0.0108 1.1262 0.064 Uiso 0.741(8) 1 calc PR A 1
C23B C 0.5812(7) 0.0570(3) 0.9668(5) 0.082(2) Uani 0.259(8) 1 d P A 2
H23C H 0.5204 0.0373 0.9140 0.099 Uiso 0.259(8) 1 calc PR A 2
H23D H 0.6551 0.0585 0.9510 0.099 Uiso 0.259(8) 1 calc PR A 2
O24B O 0.6078(9) 0.0154(5) 1.0284(7) 0.024(3) Uiso 0.259(8) 1 d P A 2
C25B C 0.7569(5) 0.0072(3) 1.0674(4) 0.0537(15) Uani 0.259(8) 1 d P A 2
H25C H 0.7955 0.0465 1.0797 0.064 Uiso 0.259(8) 1 calc PR A 2
H25D H 0.7818 -0.0148 1.1257 0.064 Uiso 0.259(8) 1 calc PR A 2
C26 C 0.8015(4) -0.0259(2) 0.9998(3) 0.0305(10) Uani 1 1 d . . .
H26 H 0.7304 -0.0308 0.9421 0.037 Uiso 1 1 calc R A 1
C27 C 0.8476(4) -0.0898(2) 1.0362(3) 0.0386(12) Uani 1 1 d . A .
H27 H 0.8924 -0.1054 0.9975 0.046 Uiso 1 1 calc R . .
C28 C 0.9367(5) -0.0906(3) 1.1374(3) 0.0486(14) Uani 1 1 d . . .
H28A H 1.0046 -0.0640 1.1439 0.073 Uiso 1 1 calc R A .
H28B H 0.9671 -0.1307 1.1540 0.073 Uiso 1 1 calc R . .
H28C H 0.8944 -0.0775 1.1776 0.073 Uiso 1 1 calc R . .
C29 C 0.7388(5) -0.1315(3) 1.0234(4) 0.0602(18) Uani 1 1 d . . .
H29A H 0.6844 -0.1305 0.9596 0.090 Uiso 1 1 calc R A .
H29B H 0.6952 -0.1186 1.0629 0.090 Uiso 1 1 calc R . .
H29C H 0.7683 -0.1718 1.0397 0.090 Uiso 1 1 calc R . .
N30 N 0.8982(3) 0.00623(16) 0.9752(2) 0.0234(7) Uani 1 1 d . A .
C31 C 0.9682(4) 0.0442(2) 1.0301(3) 0.0266(9) Uani 1 1 d . . .
H31 H 0.9607 0.0521 1.0873 0.032 Uiso 1 1 calc R A .
C32 C 1.0618(4) 0.07581(19) 1.0023(3) 0.0232(9) Uani 1 1 d . A .
N33 N 1.0641(3) 0.06125(15) 0.9170(2) 0.0225(8) Uani 1 1 d . . .
C34 C 1.1465(4) 0.0885(2) 0.8892(3) 0.0267(10) Uani 1 1 d . A .
H34 H 1.1485 0.0788 0.8308 0.032 Uiso 1 1 calc R . .
C35 C 1.2296(4) 0.1305(2) 0.9416(3) 0.0291(10) Uani 1 1 d . . .
H35 H 1.2862 0.1484 0.9193 0.035 Uiso 1 1 calc R A .
C36 C 1.2264(4) 0.1453(2) 1.0278(3) 0.0359(11) Uani 1 1 d . A .
H36 H 1.2803 0.1739 1.0645 0.043 Uiso 1 1 calc R . .
C37 C 1.1424(4) 0.1172(2) 1.0593(3) 0.0349(11) Uani 1 1 d . . .
H37 H 1.1401 0.1259 1.1179 0.042 Uiso 1 1 calc R A .
N41 N 0.7938(3) -0.07053(15) 0.7921(2) 0.0218(8) Uani 1 1 d . . .
C42 C 0.8462(4) -0.1263(2) 0.8058(3) 0.0236(9) Uani 1 1 d . A .
C43 C 0.7767(4) -0.1784(2) 0.7835(3) 0.0280(10) Uani 1 1 d . . .
H43 H 0.8149 -0.2158 0.7919 0.034 Uiso 1 1 calc R A .
C44 C 0.6487(4) -0.1741(2) 0.7483(3) 0.0292(10) Uani 1 1 d . A .
H44 H 0.5997 -0.2084 0.7347 0.035 Uiso 1 1 calc R . .
C45 C 0.5960(4) -0.1171(2) 0.7341(3) 0.0293(10) Uani 1 1 d . . .
H45 H 0.5108 -0.1129 0.7092 0.035 Uiso 1 1 calc R A .
C46 C 0.6710(4) -0.0667(2) 0.7571(3) 0.0249(9) Uani 1 1 d . A .
H46 H 0.6345 -0.0289 0.7478 0.030 Uiso 1 1 calc R . .
C47 C 0.9822(4) -0.1267(2) 0.8419(3) 0.0252(9) Uani 1 1 d . . .
H47 H 1.0256 -0.1626 0.8493 0.030 Uiso 1 1 calc R A .
N48 N 1.0384(3) -0.07672(16) 0.8626(2) 0.0236(8) Uani 1 1 d . A .
C49 C 1.1762(4) -0.0759(2) 0.8903(3) 0.0293(10) Uani 1 1 d . . .
H49 H 1.2015 -0.0339 0.9043 0.035 Uiso 1 1 calc R A .
C50 C 1.2414(4) -0.1115(2) 0.9799(3) 0.0332(11) Uani 1 1 d . A .
H50 H 1.2201 -0.1541 0.9676 0.040 Uiso 1 1 calc R . .
C51 C 1.2028(4) -0.0916(3) 1.0587(3) 0.0449(13) Uani 1 1 d . . .
H51A H 1.2446 -0.1154 1.1128 0.067 Uiso 1 1 calc R A .
H51B H 1.1154 -0.0967 1.0416 0.067 Uiso 1 1 calc R . .
H51C H 1.2238 -0.0501 1.0721 0.067 Uiso 1 1 calc R . .
C52 C 1.3826(4) -0.1048(3) 1.0058(4) 0.0491(14) Uani 1 1 d . . .
H52A H 1.4056 -0.1181 0.9546 0.074 Uiso 1 1 calc R A .
H52B H 1.4244 -0.1288 1.0597 0.074 Uiso 1 1 calc R . .
H52C H 1.4054 -0.0634 1.0190 0.074 Uiso 1 1 calc R . .
C53 C 1.2103(4) -0.0932(2) 0.8066(3) 0.0350(11) Uani 1 1 d . A .
H53A H 1.1568 -0.0725 0.7515 0.042 Uiso 1 1 calc R . .
H53B H 1.2946 -0.0814 0.8170 0.042 Uiso 1 1 calc R . .
O54 O 1.1974(3) -0.15660(15) 0.7930(2) 0.0336(8) Uani 1 1 d . . .
C55 C 1.2005(5) -0.1751(3) 0.7046(3) 0.0448(13) Uani 1 1 d . A .
H55A H 1.2051 -0.2186 0.7035 0.054 Uiso 1 1 calc R . .
H55B H 1.2745 -0.1592 0.6973 0.054 Uiso 1 1 calc R . .
C56 C 1.0894(4) -0.1545(2) 0.6233(3) 0.0342(11) Uani 1 1 d . . .
C57 C 0.9730(5) -0.1758(2) 0.6145(4) 0.0385(12) Uani 1 1 d . A .
H57 H 0.9648 -0.2036 0.6571 0.046 Uiso 1 1 calc R . .
C58 C 0.8682(4) -0.1559(2) 0.5420(3) 0.0343(11) Uani 1 1 d . . .
C59 C 0.8820(4) -0.1171(2) 0.4766(3) 0.0334(11) Uani 1 1 d . A .
H59 H 0.8125 -0.1050 0.4273 0.040 Uiso 1 1 calc R . .
C60 C 0.9983(4) -0.0951(2) 0.4824(3) 0.0326(11) Uani 1 1 d . . .
C61 C 1.1010(4) -0.1138(2) 0.5571(3) 0.0338(11) Uani 1 1 d . A .
H61 H 1.1784 -0.0990 0.5632 0.041 Uiso 1 1 calc R . .
C62 C 0.7422(5) -0.1768(2) 0.5361(4) 0.0482(14) Uani 1 1 d . A .
H62A H 0.7448 -0.2190 0.5496 0.072 Uiso 1 1 calc R . .
H62B H 0.6844 -0.1696 0.4745 0.072 Uiso 1 1 calc R . .
H62C H 0.7170 -0.1551 0.5805 0.072 Uiso 1 1 calc R . .
C63 C 1.0089(5) -0.0545(2) 0.4073(3) 0.0396(12) Uani 1 1 d . A .
H63A H 1.0903 -0.0364 0.4282 0.048 Uiso 1 1 calc R . .
H63B H 0.9997 -0.0781 0.3522 0.048 Uiso 1 1 calc R . .
O64 O 0.9171(3) -0.00745(15) 0.3836(2) 0.0398(8) Uani 1 1 d . . .
C65 C 0.9532(4) 0.0401(2) 0.4481(3) 0.0325(11) Uani 1 1 d . A .
H65A H 1.0198 0.0625 0.4389 0.039 Uiso 1 1 calc R . .
H65B H 0.9827 0.0242 0.5109 0.039 Uiso 1 1 calc R . .
C66 C 0.8420(4) 0.0826(2) 0.4350(3) 0.0294(10) Uani 1 1 d . . .
H66 H 0.7696 0.0576 0.4277 0.035 Uiso 1 1 calc R A .
C67 C 0.8102(4) 0.1245(2) 0.3503(3) 0.0310(10) Uani 1 1 d . A .
H67 H 0.8808 0.1512 0.3592 0.037 Uiso 1 1 calc R . .
C68 C 0.7858(4) 0.0907(2) 0.2609(3) 0.0396(12) Uani 1 1 d . . .
H68A H 0.8560 0.0662 0.2657 0.059 Uiso 1 1 calc R A .
H68B H 0.7712 0.1187 0.2106 0.059 Uiso 1 1 calc R . .
H68C H 0.7147 0.0656 0.2494 0.059 Uiso 1 1 calc R . .
C69 C 0.7004(5) 0.1632(3) 0.3455(3) 0.0491(14) Uani 1 1 d . . .
H69A H 0.7178 0.1844 0.4032 0.074 Uiso 1 1 calc R A .
H69B H 0.6294 0.1381 0.3347 0.074 Uiso 1 1 calc R . .
H69C H 0.6845 0.1916 0.2955 0.074 Uiso 1 1 calc R . .
N70 N 0.8724(3) 0.11717(15) 0.5249(2) 0.0228(8) Uani 1 1 d . A .
C71 C 0.9550(4) 0.15760(19) 0.5411(3) 0.0261(10) Uani 1 1 d . . .
H71 H 0.9900 0.1666 0.4966 0.031 Uiso 1 1 calc R A .
C72 C 0.9942(4) 0.18946(19) 0.6290(3) 0.0251(9) Uani 1 1 d . A .
N73 N 0.9440(3) 0.17074(16) 0.6918(2) 0.0224(8) Uani 1 1 d . . .
C74 C 0.9785(4) 0.1993(2) 0.7735(3) 0.0279(10) Uani 1 1 d . A .
H74 H 0.9434 0.1871 0.8166 0.033 Uiso 1 1 calc R . .
C75 C 1.0634(4) 0.2458(2) 0.7981(3) 0.0319(11) Uani 1 1 d . . .
H75 H 1.0849 0.2641 0.8561 0.038 Uiso 1 1 calc R A .
C76 C 1.1145(4) 0.2639(2) 0.7348(3) 0.0366(12) Uani 1 1 d . A .
H76 H 1.1721 0.2949 0.7497 0.044 Uiso 1 1 calc R . .
C77 C 1.0809(4) 0.2362(2) 0.6484(3) 0.0315(10) Uani 1 1 d . . .
H77 H 1.1148 0.2482 0.6046 0.038 Uiso 1 1 calc R A .
Co1 Co 0.80817(5) 0.10142(2) 0.63963(4) 0.02089(12) Uani 1 1 d . A .
Co2 Co 0.92193(5) 0.00091(2) 0.84042(4) 0.02081(12) Uani 1 1 d . A .
Cl1 Cl 0.77174(9) 0.08456(4) 0.78751(7) 0.0231(2) Uani 1 1 d . . .
Cl2 Cl 0.95484(9) 0.01694(5) 0.69097(7) 0.0238(2) Uani 1 1 d . . .
Co3 Co 0.81942(5) -0.35668(3) 0.68445(4) 0.02779(14) Uani 1 1 d . . .
Cl3 Cl 0.64304(9) -0.33142(5) 0.71019(8) 0.0320(2) Uani 1 1 d . . .
Cl4 Cl 0.85340(10) -0.45708(5) 0.71532(8) 0.0349(3) Uani 1 1 d . . .
Cl5 Cl 0.78785(10) -0.33542(5) 0.53030(7) 0.0320(2) Uani 1 1 d . . .
Cl6 Cl 0.98564(10) -0.30384(5) 0.77693(8) 0.0336(3) Uani 1 1 d . . .
N81 N 1.0072(4) -0.2264(2) 1.0146(3) 0.0480(11) Uiso 1 1 d . . .
C82 C 1.0840(4) -0.2573(2) 1.0148(3) 0.0347(11) Uiso 1 1 d . . .
C83 C 1.1836(4) -0.2973(2) 1.0140(4) 0.0420(12) Uiso 1 1 d . . .
H83A H 1.1657 -0.3131 0.9524 0.063 Uiso 1 1 calc R . .
H83B H 1.1907 -0.3299 1.0567 0.063 Uiso 1 1 calc R . .
H83C H 1.2596 -0.2753 1.0325 0.063 Uiso 1 1 calc R . .
C86 C 0.3920(6) -0.0057(3) 0.7050(5) 0.077(2) Uiso 1 1 d . . .
H86A H 0.3531 -0.0402 0.6690 0.116 Uiso 1 1 calc R . .
H86B H 0.4187 -0.0153 0.7700 0.116 Uiso 1 1 calc R . .
H86C H 0.4619 0.0058 0.6890 0.116 Uiso 1 1 calc R . .
C87 C 0.3266(5) 0.0313(3) 0.6901(4) 0.0572(15) Uiso 1 1 d . . .
N88 N 0.2404(5) 0.0809(3) 0.6693(4) 0.0793(17) Uiso 1 1 d . . .
N91 N 0.4381(6) 0.0181(3) 0.2297(5) 0.103(2) Uiso 1 1 d . . .
C92 C 0.4930(6) -0.0434(4) 0.2525(5) 0.0706(18) Uiso 1 1 d . . .
C93 C 0.5345(7) -0.0889(3) 0.2685(5) 0.078(2) Uiso 1 1 d . . .
H93A H 0.4765 -0.1159 0.2795 0.117 Uiso 1 1 calc R . .
H93B H 0.6077 -0.0870 0.3230 0.117 Uiso 1 1 calc R . .
H93C H 0.5551 -0.1031 0.2167 0.117 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
C6 N1 C2 118.5(4) . . ?
C6 N1 Co1 128.5(3) . . ?
C2 N1 Co1 112.9(3) . . ?
N1 C2 C3 121.1(4) . . ?
N1 C2 C7 116.7(4) . . ?
C3 C2 C7 122.3(4) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 119.4(4) . . ?
C4 C5 C6 118.2(4) . . ?
N1 C6 C5 122.7(4) . . ?
N8 C7 C2 119.5(4) . . ?
C7 N8 C9 121.2(3) . . ?
C7 N8 Co1 112.6(3) . . ?
C9 N8 Co1 125.7(2) . . ?
N8 C9 C13 114.7(3) . . ?
N8 C9 C10 110.5(3) . . ?
C13 C9 C10 113.5(3) . . ?
C12 C10 C9 113.9(4) . . ?
C12 C10 C11 110.5(4) . . ?
C9 C10 C11 111.3(4) . . ?
O14 C13 C9 107.0(3) . . ?
C13 O14 C15 114.2(3) . . ?
O14 C15 C16 106.6(3) . . ?
C21 C16 C17 118.4(4) . . ?
C21 C16 C15 122.2(4) . . ?
C17 C16 C15 119.3(4) . . ?
C18 C17 C16 119.9(5) . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 C23A 119.5(5) . . ?
C17 C18 C23A 120.0(5) . . ?
C18 C19 C20 121.5(5) . . ?
C19 C20 C21 117.5(5) . . ?
C19 C20 C22 120.4(5) . . ?
C21 C20 C22 122.1(5) . . ?
C16 C21 C20 122.4(5) . . ?
C18 C23A O24A 103.4(6) . . ?
C25A O24A C23A 110.4(4) . . ?
O24A C25A C26 114.7(5) . . ?
N30 C26 C25A 114.5(4) . . ?
N30 C26 C27 109.6(4) . . ?
C25A C26 C27 111.0(4) . . ?
C29 C27 C28 110.8(4) . . ?
C29 C27 C26 110.3(4) . . ?
C28 C27 C26 113.5(4) . . ?
C31 N30 C26 121.1(4) . . ?
C31 N30 Co2 113.7(3) . . ?
C26 N30 Co2 124.9(3) . . ?
N30 C31 C32 119.3(4) . . ?
N33 C32 C37 122.1(4) . . ?
N33 C32 C31 115.5(4) . . ?
C37 C32 C31 122.4(4) . . ?
C34 N33 C32 117.6(4) . . ?
C34 N33 Co2 128.1(3) . . ?
C32 N33 Co2 114.1(3) . . ?
N33 C34 C35 123.8(4) . . ?
C36 C35 C34 118.2(4) . . ?
C35 C36 C37 119.4(4) . . ?
C36 C37 C32 118.9(4) . . ?
C46 N41 C42 118.3(4) . . ?
C46 N41 Co2 127.5(3) . . ?
C42 N41 Co2 114.1(3) . . ?
N41 C42 C43 122.3(4) . . ?
N41 C42 C47 115.0(4) . . ?
C43 C42 C47 122.6(4) . . ?
C42 C43 C44 119.1(4) . . ?
C45 C44 C43 118.2(4) . . ?
C46 C45 C44 119.7(4) . . ?
N41 C46 C45 122.3(4) . . ?
N48 C47 C42 118.3(4) . . ?
C47 N48 C49 118.8(4) . . ?
C47 N48 Co2 115.2(3) . . ?
C49 N48 Co2 125.6(3) . . ?
N48 C49 C53 109.0(3) . . ?
N48 C49 C50 112.7(3) . . ?
C53 C49 C50 115.7(4) . . ?
C51 C50 C49 112.2(4) . . ?
C51 C50 C52 110.7(4) . . ?
C49 C50 C52 108.8(4) . . ?
O54 C53 C49 109.2(4) . . ?
C53 O54 C55 112.7(4) . . ?
O54 C55 C56 113.3(4) . . ?
C57 C56 C61 119.1(4) . . ?
C57 C56 C55 119.4(5) . . ?
C61 C56 C55 121.5(4) . . ?
C56 C57 C58 120.7(5) . . ?
C59 C58 C57 119.2(4) . . ?
C59 C58 C62 120.7(4) . . ?
C57 C58 C62 120.2(5) . . ?
C58 C59 C60 121.8(4) . . ?
C61 C60 C59 118.0(4) . . ?
C61 C60 C63 122.2(4) . . ?
C59 C60 C63 119.7(4) . . ?
C60 C61 C56 121.1(4) . . ?
O64 C63 C60 112.2(4) . . ?
C65 O64 C63 111.0(3) . . ?
O64 C65 C66 109.9(3) . . ?
N70 C66 C67 112.0(4) . . ?
N70 C66 C65 106.0(3) . . ?
C67 C66 C65 114.8(4) . . ?
C68 C67 C69 110.8(4) . . ?
C68 C67 C66 112.4(4) . . ?
C69 C67 C66 109.4(4) . . ?
C71 N70 C66 117.0(3) . . ?
C71 N70 Co1 114.0(3) . . ?
C66 N70 Co1 128.6(3) . . ?
N70 C71 C72 119.6(4) . . ?
N73 C72 C77 122.2(4) . . ?
N73 C72 C71 116.1(4) . . ?
C77 C72 C71 121.7(4) . . ?
C74 N73 C72 117.5(4) . . ?
C74 N73 Co1 129.0(3) . . ?
C72 N73 Co1 113.4(3) . . ?
N73 C74 C75 124.0(4) . . ?
C76 C75 C74 118.2(4) . . ?
C75 C76 C77 120.1(4) . . ?
C76 C77 C72 118.1(4) . . ?
N1 Co1 N73 166.76(13) . . ?
N1 Co1 N70 94.68(13) . . ?
N73 Co1 N70 76.70(13) . . ?
N1 Co1 N8 78.06(13) . . ?
N73 Co1 N8 93.22(13) . . ?
N70 Co1 N8 99.10(12) . . ?
N1 Co1 Cl2 94.43(10) . . ?
N73 Co1 Cl2 95.48(9) . . ?
N70 Co1 Cl2 89.27(9) . . ?
N8 Co1 Cl2 169.12(9) . . ?
N1 Co1 Cl1 93.47(9) . . ?
N73 Co1 Cl1 96.12(9) . . ?
N70 Co1 Cl1 170.39(9) . . ?
N8 Co1 Cl1 87.58(9) . . ?
Cl2 Co1 Cl1 85.02(4) . . ?
N41 Co2 N33 167.14(13) . . ?
N41 Co2 N48 77.10(13) . . ?
N33 Co2 N48 95.65(13) . . ?
N41 Co2 N30 93.73(13) . . ?
N33 Co2 N30 76.94(13) . . ?
N48 Co2 N30 100.11(13) . . ?
N41 Co2 Cl2 95.84(9) . . ?
N33 Co2 Cl2 94.51(10) . . ?
N48 Co2 Cl2 88.23(9) . . ?
N30 Co2 Cl2 168.52(10) . . ?
N41 Co2 Cl1 97.08(9) . . ?
N33 Co2 Cl1 91.44(10) . . ?
N48 Co2 Cl1 170.40(9) . . ?
N30 Co2 Cl1 87.78(9) . . ?
Cl2 Co2 Cl1 84.75(4) . . ?
Co1 Cl1 Co2 94.97(4) . . ?
Co1 Cl2 Co2 95.24(4) . . ?
Cl6 Co3 Cl3 112.19(5) . . ?
Cl6 Co3 Cl4 109.19(5) . . ?
Cl3 Co3 Cl4 107.66(5) . . ?
Cl6 Co3 Cl5 109.05(5) . . ?
Cl3 Co3 Cl5 107.35(4) . . ?
Cl4 Co3 Cl5 111.42(5) . . ?
N81 C82 C83 179.4(5) . . ?
C86 C87 N88 179.1(8) . . ?
C93 C92 N91 179.0(8) . . ?
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
N1 C6 1.333(5) . ?
N1 C2 1.357(5) . ?
N1 Co1 2.124(3) . ?
C2 C3 1.402(6) . ?
C2 C7 1.469(6) . ?
C3 C4 1.351(6) . ?
C4 C5 1.391(7) . ?
C5 C6 1.399(6) . ?
C7 N8 1.274(5) . ?
N8 C9 1.480(5) . ?
N8 Co1 2.177(3) . ?
C9 C13 1.530(6) . ?
C9 C10 1.533(6) . ?
C10 C12 1.525(6) . ?
C10 C11 1.540(7) . ?
C13 O14 1.404(5) . ?
O14 C15 1.426(5) . ?
C15 C16 1.497(6) . ?
C16 C21 1.384(6) . ?
C16 C17 1.410(7) . ?
C17 C18 1.384(7) . ?
C18 C19 1.378(7) . ?
C18 C23A 1.503(8) . ?
C19 C20 1.391(7) . ?
C20 C21 1.400(6) . ?
C20 C22 1.510(7) . ?
C23A O24A 1.541(8) . ?
O24A C25A 1.322(7) . ?
C25A C26 1.504(7) . ?
C26 N30 1.486(5) . ?
C26 C27 1.552(7) . ?
C27 C29 1.522(6) . ?
C27 C28 1.533(6) . ?
N30 C31 1.264(5) . ?
N30 Co2 2.184(3) . ?
C31 C32 1.478(6) . ?
C32 N33 1.357(5) . ?
C32 C37 1.382(6) . ?
N33 C34 1.324(5) . ?
N33 Co2 2.129(3) . ?
C34 C35 1.379(6) . ?
C35 C36 1.376(6) . ?
C36 C37 1.379(6) . ?
N41 C46 1.336(5) . ?
N41 C42 1.364(5) . ?
N41 Co2 2.123(3) . ?
C42 C43 1.386(6) . ?
C42 C47 1.476(6) . ?
C43 C44 1.392(6) . ?
C44 C45 1.391(6) . ?
C45 C46 1.387(6) . ?
C47 N48 1.271(5) . ?
N48 C49 1.501(5) . ?
N48 Co2 2.144(3) . ?
C49 C53 1.521(6) . ?
C49 C50 1.536(6) . ?
C50 C51 1.496(7) . ?
C50 C52 1.550(6) . ?
C53 O54 1.426(5) . ?
O54 C55 1.430(6) . ?
C55 C56 1.514(6) . ?
C56 C57 1.392(7) . ?
C56 C61 1.402(7) . ?
C57 C58 1.399(7) . ?
C58 C59 1.375(7) . ?
C58 C62 1.505(7) . ?
C59 C60 1.407(6) . ?
C60 C61 1.394(6) . ?
C60 C63 1.503(7) . ?
C63 O64 1.444(6) . ?
O64 C65 1.408(5) . ?
C65 C66 1.554(6) . ?
C66 N70 1.509(5) . ?
C66 C67 1.535(6) . ?
C67 C68 1.501(6) . ?
C67 C69 1.517(6) . ?
N70 C71 1.273(5) . ?
N70 Co1 2.168(3) . ?
C71 C72 1.449(6) . ?
C72 N73 1.354(5) . ?
C72 C77 1.403(6) . ?
N73 C74 1.335(5) . ?
N73 Co1 2.147(3) . ?
C74 C75 1.385(6) . ?
C75 C76 1.366(7) . ?
C76 C77 1.389(6) . ?
Co1 Cl2 2.4698(11) . ?
Co1 Cl1 2.4795(11) . ?
Co2 Cl2 2.4805(11) . ?
Co2 Cl1 2.4816(11) . ?
Co3 Cl6 2.2765(12) . ?
Co3 Cl3 2.2855(12) . ?
Co3 Cl4 2.2883(14) . ?
Co3 Cl5 2.3121(12) . ?
N81 C82 1.123(6) . ?
C82 C83 1.461(7) . ?
C86 C87 1.088(8) . ?
C87 N88 1.447(8) . ?
N91 C92 1.497(10) . ?
C92 C93 1.111(9) . ?
