#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:53:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/22/7212275.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_7212275
loop_
_publ_author_name
'Wu, Biao'
'Yang, Jin'
'Liu, Yanyan'
'Zhuge, Fuyu'
'Tang, Ning'
'Yang, Xiao-Juan'
_publ_section_title
;
 Solvent-directed conformational variation of Co(ii)/(iii) complexes with
 a diiminopyridine ligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2755
_journal_paper_doi               10.1039/b923820d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C87 H100 Cl2 Co N12 O6'
_chemical_formula_weight         1539.62
_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                98.737(3)
_cell_angle_beta                 91.191(4)
_cell_angle_gamma                97.732(4)
_cell_formula_units_Z            1
_cell_length_a                   9.3682(18)
_cell_length_b                   13.489(3)
_cell_length_c                   19.188(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2372.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11829
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.9312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             815
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0807
_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)+(0.1642P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                5327
_reflns_number_total             8080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923820d.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212275
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
Co Co 0.5000 0.0000 -0.5000 0.0360(2) Uani 1 2 d S
N1 N 0.6976(3) -0.0231(2) -0.44678(15) 0.0401(7) Uani 1 1 d .
N2 N 0.8863(4) 0.1123(2) -0.03878(16) 0.0465(8) Uani 1 1 d .
N3 N 0.7960(4) 0.2736(2) 0.11273(16) 0.0450(8) Uani 1 1 d .
N4 N 0.7257(4) 0.3748(2) 0.28757(16) 0.0440(8) Uani 1 1 d .
N5 N 0.4150(3) 0.8408(2) 0.49641(15) 0.0393(7) Uani 1 1 d .
N6 N 0.3433(6) 0.0517(4) -0.3476(2) 0.0820(14) Uani 1 1 d .
O1 O 0.4043(4) 0.0387(2) -0.40074(15) 0.0671(9) Uani 1 1 d .
O2 O 0.3161(12) -0.0039(7) -0.3095(3) 0.218(4) Uani 1 1 d .
O3 O 0.2782(7) 0.1340(4) -0.3425(3) 0.141(2) Uani 1 1 d .
C1 C 0.8025(4) -0.0701(3) -0.4796(2) 0.0450(9) Uani 1 1 d .
H1A H 0.7896 -0.0955 -0.5275 0.054 Uiso 1 1 calc R
C2 C 0.9270(5) -0.0814(3) -0.4446(2) 0.0549(11) Uani 1 1 d .
H2A H 0.9963 -0.1146 -0.4687 0.066 Uiso 1 1 calc R
C3 C 0.9497(5) -0.0441(3) -0.3740(2) 0.0482(9) Uani 1 1 d .
H3A H 1.0356 -0.0497 -0.3506 0.058 Uiso 1 1 calc R
C4 C 0.8430(4) 0.0024(3) -0.33765(18) 0.0411(9) Uani 1 1 d .
C5 C 0.7207(4) 0.0121(3) -0.37726(19) 0.0430(9) Uani 1 1 d .
H5A H 0.6501 0.0452 -0.3541 0.052 Uiso 1 1 calc R
C6 C 0.8529(4) 0.0362(3) -0.26057(19) 0.0423(9) Uani 1 1 d .
C7 C 0.7408(5) 0.0008(3) -0.21947(19) 0.0466(9) Uani 1 1 d .
H7A H 0.6595 -0.0399 -0.2415 0.056 Uiso 1 1 calc R
C8 C 0.7490(5) 0.0259(3) -0.1457(2) 0.0476(9) Uani 1 1 d .
C9 C 0.8709(5) 0.0910(3) -0.11389(19) 0.0436(9) Uani 1 1 d .
C10 C 0.9842(5) 0.1288(3) -0.1541(2) 0.0470(9) Uani 1 1 d .
C11 C 0.9720(5) 0.0987(3) -0.2273(2) 0.0456(9) Uani 1 1 d .
H11A H 1.0466 0.1216 -0.2546 0.055 Uiso 1 1 calc R
C12 C 0.6309(6) -0.0192(4) -0.1014(2) 0.0649(12) Uani 1 1 d .
H12A H 0.6143 0.0345 -0.0632 0.078 Uiso 1 1 calc R
C13 C 0.6755(9) -0.1022(6) -0.0687(4) 0.125(3) Uani 1 1 d .
H13A H 0.7626 -0.0782 -0.0405 0.188 Uiso 1 1 calc R
H13B H 0.6922 -0.1564 -0.1049 0.188 Uiso 1 1 calc R
H13C H 0.6009 -0.1264 -0.0394 0.188 Uiso 1 1 calc R
C14 C 0.4838(7) -0.0567(7) -0.1434(4) 0.114(2) Uani 1 1 d .
H14A H 0.4143 -0.0835 -0.1127 0.171 Uiso 1 1 calc R
H14B H 0.4968 -0.1085 -0.1820 0.171 Uiso 1 1 calc R
H14C H 0.4501 -0.0009 -0.1614 0.171 Uiso 1 1 calc R
C15 C 1.1141(6) 0.1993(3) -0.1197(2) 0.0665(13) Uani 1 1 d .
H15A H 1.0950 0.2184 -0.0698 0.080 Uiso 1 1 calc R
C16 C 1.2457(8) 0.1453(7) -0.1233(5) 0.138(3) Uani 1 1 d .
H16A H 1.2227 0.0810 -0.1077 0.207 Uiso 1 1 calc R
H16B H 1.3223 0.1857 -0.0935 0.207 Uiso 1 1 calc R
H16C H 1.2758 0.1351 -0.1711 0.207 Uiso 1 1 calc R
C17 C 1.1424(11) 0.2953(5) -0.1518(6) 0.166(5) Uani 1 1 d .
H17A H 1.0620 0.3324 -0.1444 0.249 Uiso 1 1 calc R
H17B H 1.1550 0.2783 -0.2015 0.249 Uiso 1 1 calc R
H17C H 1.2281 0.3361 -0.1299 0.249 Uiso 1 1 calc R
C18 C 0.8312(5) 0.1840(3) -0.00347(19) 0.0482(10) Uani 1 1 d .
C19 C 0.7506(8) 0.2563(4) -0.0331(3) 0.091(2) Uani 1 1 d .
H19A H 0.7481 0.2419 -0.0837 0.136 Uiso 1 1 calc R
H19B H 0.7975 0.3242 -0.0177 0.136 Uiso 1 1 calc R
H19C H 0.6539 0.2498 -0.0170 0.136 Uiso 1 1 calc R
C20 C 0.8544(5) 0.1970(3) 0.07582(19) 0.0443(9) Uani 1 1 d .
C21 C 0.9271(5) 0.1328(3) 0.1074(2) 0.0541(11) Uani 1 1 d .
H21A H 0.9684 0.0817 0.0805 0.065 Uiso 1 1 calc R
C22 C 0.9374(6) 0.1461(4) 0.1802(2) 0.0732(15) Uani 1 1 d .
H22A H 0.9855 0.1033 0.2029 0.088 Uiso 1 1 calc R
C23 C 0.8760(6) 0.2234(3) 0.2194(2) 0.0622(13) Uani 1 1 d .
H23A H 0.8813 0.2331 0.2685 0.075 Uiso 1 1 calc R
C24 C 0.8064(5) 0.2858(3) 0.18307(19) 0.0453(9) Uani 1 1 d .
C25 C 0.7346(5) 0.3709(3) 0.2215(2) 0.0487(10) Uani 1 1 d .
C26 C 0.6805(7) 0.4424(4) 0.1779(2) 0.0838(18) Uani 1 1 d .
H26A H 0.6366 0.4925 0.2078 0.126 Uiso 1 1 calc R
H26B H 0.6106 0.4054 0.1429 0.126 Uiso 1 1 calc R
H26C H 0.7597 0.4752 0.1551 0.126 Uiso 1 1 calc R
C27 C 0.6538(5) 0.4498(2) 0.32880(19) 0.0419(9) Uani 1 1 d .
C28 C 0.7336(4) 0.5430(3) 0.35905(19) 0.0438(9) Uani 1 1 d .
C29 C 0.6601(4) 0.6112(2) 0.40239(19) 0.0422(9) Uani 1 1 d .
H29A H 0.7103 0.6735 0.4227 0.051 Uiso 1 1 calc R
C30 C 0.5150(4) 0.5891(2) 0.41596(19) 0.0413(9) Uani 1 1 d .
C31 C 0.4416(4) 0.4941(2) 0.3862(2) 0.0441(9) Uani 1 1 d .
H31A H 0.3451 0.4777 0.3956 0.053 Uiso 1 1 calc R
C32 C 0.5087(5) 0.4241(2) 0.34304(19) 0.0441(9) Uani 1 1 d .
C33 C 0.8930(5) 0.5697(3) 0.3464(2) 0.0565(11) Uani 1 1 d .
H33A H 0.9055 0.5475 0.2961 0.068 Uiso 1 1 calc R
C34 C 0.9856(6) 0.5109(5) 0.3869(4) 0.102(2) Uani 1 1 d .
H34A H 0.9501 0.4399 0.3764 0.153 Uiso 1 1 calc R
H34B H 0.9813 0.5334 0.4366 0.153 Uiso 1 1 calc R
H34C H 1.0837 0.5224 0.3731 0.153 Uiso 1 1 calc R
C35 C 0.9477(7) 0.6832(4) 0.3613(4) 0.0935(19) Uani 1 1 d .
H35A H 1.0485 0.6944 0.3521 0.140 Uiso 1 1 calc R
H35B H 0.9337 0.7088 0.4098 0.140 Uiso 1 1 calc R
H35C H 0.8952 0.7178 0.3313 0.140 Uiso 1 1 calc R
C36 C 0.4216(5) 0.3222(3) 0.3099(2) 0.0591(12) Uani 1 1 d .
H36A H 0.4896 0.2776 0.2897 0.071 Uiso 1 1 calc R
C37 C 0.3379(9) 0.2708(4) 0.3659(4) 0.109(2) Uani 1 1 d .
H37A H 0.2871 0.2065 0.3443 0.163 Uiso 1 1 calc R
H37B H 0.2701 0.3131 0.3863 0.163 Uiso 1 1 calc R
H37C H 0.4041 0.2607 0.4022 0.163 Uiso 1 1 calc R
C38 C 0.3166(11) 0.3309(6) 0.2530(4) 0.151(4) Uani 1 1 d .
H38A H 0.3661 0.3627 0.2171 0.227 Uiso 1 1 calc R
H38B H 0.2454 0.3711 0.2722 0.227 Uiso 1 1 calc R
H38C H 0.2702 0.2646 0.2327 0.227 Uiso 1 1 calc R
C39 C 0.4381(4) 0.6642(2) 0.45999(19) 0.0402(8) Uani 1 1 d .
C40 C 0.3292(5) 0.6362(3) 0.5036(2) 0.0511(10) Uani 1 1 d .
H40A H 0.3007 0.5684 0.5070 0.061 Uiso 1 1 calc R
C41 C 0.2637(5) 0.7119(3) 0.5421(3) 0.0630(12) Uani 1 1 d .
H41A H 0.1885 0.6951 0.5709 0.076 Uiso 1 1 calc R
C42 C 0.3102(5) 0.8118(3) 0.5376(2) 0.0522(10) Uani 1 1 d .
H42A H 0.2661 0.8613 0.5646 0.063 Uiso 1 1 calc R
C43 C 0.4767(4) 0.7674(2) 0.45813(19) 0.0406(8) Uani 1 1 d .
H43A H 0.5495 0.7864 0.4286 0.049 Uiso 1 1 calc R
C44 C 0.391(4) 0.660(5) 0.2428(17) 0.26(2) Uani 0.25 1 d PDU
H44A H 0.3905 0.7328 0.2550 0.310 Uiso 0.25 1 calc PR
H44B H 0.4502 0.6378 0.2778 0.310 Uiso 0.25 1 calc PR
Cl1 Cl 0.4532(13) 0.6294(9) 0.1576(6) 0.163(4) Uani 0.25 1 d PDU
Cl2 Cl 0.215(2) 0.5940(17) 0.2358(11) 0.267(8) Uani 0.25 1 d PDU
C45 C 0.186(3) 0.368(2) 0.0703(17) 0.117(9) Uani 0.25 1 d PDU
H45A H 0.1422 0.3018 0.0474 0.141 Uiso 0.25 1 calc PR
H45B H 0.2011 0.3655 0.1200 0.141 Uiso 0.25 1 calc PR
Cl3 Cl 0.350(2) 0.4001(18) 0.0340(13) 0.298(10) Uani 0.25 1 d PDU
Cl4 Cl 0.070(3) 0.454(2) 0.0613(17) 0.370(14) Uani 0.25 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'
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'
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
O1 Co O1 180.0 2_654 .
O1 Co N1 88.90(12) 2_654 .
O1 Co N1 91.10(12) . .
O1 Co N1 91.10(12) 2_654 2_654
O1 Co N1 88.90(12) . 2_654
N1 Co N1 180.00(13) . 2_654
O1 Co N5 88.97(12) 2_654 1_544
O1 Co N5 91.03(12) . 1_544
N1 Co N5 90.29(11) . 1_544
N1 Co N5 89.71(11) 2_654 1_544
O1 Co N5 91.03(12) 2_654 2_665
O1 Co N5 88.97(12) . 2_665
N1 Co N5 89.71(11) . 2_665
N1 Co N5 90.29(11) 2_654 2_665
N5 Co N5 180.0 1_544 2_665
C5 N1 C1 116.8(3) . .
C5 N1 Co 119.4(2) . .
C1 N1 Co 123.8(2) . .
C18 N2 C9 121.8(3) . .
C24 N3 C20 118.4(3) . .
C25 N4 C27 121.3(3) . .
C42 N5 C43 117.0(3) . .
C42 N5 Co 121.4(2) . 1_566
C43 N5 Co 121.2(3) . 1_566
O2 N6 O1 127.7(7) . .
O2 N6 O3 119.1(8) . .
O1 N6 O3 111.7(5) . .
N6 O1 Co 173.9(4) . .
N1 C1 C2 122.1(3) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C1 C2 C3 120.4(4) . .
C1 C2 H2A 119.8 . .
C3 C2 H2A 119.8 . .
C2 C3 C4 119.4(4) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 116.6(3) . .
C5 C4 C6 120.4(3) . .
C3 C4 C6 122.9(3) . .
N1 C5 C4 124.6(3) . .
N1 C5 H5A 117.7 . .
C4 C5 H5A 117.7 . .
C11 C6 C7 118.9(3) . .
C11 C6 C4 122.0(4) . .
C7 C6 C4 119.1(3) . .
C6 C7 C8 121.2(4) . .
C6 C7 H7A 119.4 . .
C8 C7 H7A 119.4 . .
C7 C8 C9 118.1(4) . .
C7 C8 C12 120.5(4) . .
C9 C8 C12 121.3(4) . .
C10 C9 C8 121.8(3) . .
C10 C9 N2 118.8(4) . .
C8 C9 N2 119.2(4) . .
C11 C10 C9 117.5(4) . .
C11 C10 C15 121.0(4) . .
C9 C10 C15 121.5(4) . .
C6 C11 C10 122.4(4) . .
C6 C11 H11A 118.8 . .
C10 C11 H11A 118.8 . .
C13 C12 C8 111.7(5) . .
C13 C12 C14 109.3(5) . .
C8 C12 C14 113.6(4) . .
C13 C12 H12A 107.3 . .
C8 C12 H12A 107.3 . .
C14 C12 H12A 107.3 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C17 110.5(7) . .
C16 C15 C10 110.3(4) . .
C17 C15 C10 112.4(5) . .
C16 C15 H15A 107.8 . .
C17 C15 H15A 107.8 . .
C10 C15 H15A 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 C19 125.9(4) . .
N2 C18 C20 116.1(3) . .
C19 C18 C20 118.0(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N3 C20 C21 122.8(3) . .
N3 C20 C18 115.6(3) . .
C21 C20 C18 121.6(3) . .
C20 C21 C22 118.3(4) . .
C20 C21 H21A 120.8 . .
C22 C21 H21A 120.8 . .
C21 C22 C23 119.9(4) . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 117.9(4) . .
C24 C23 H23A 121.0 . .
C22 C23 H23A 121.0 . .
N3 C24 C23 122.6(3) . .
N3 C24 C25 115.9(3) . .
C23 C24 C25 121.5(3) . .
N4 C25 C26 126.2(3) . .
N4 C25 C24 116.7(3) . .
C26 C25 C24 117.1(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C32 C27 C28 121.8(3) . .
C32 C27 N4 118.5(3) . .
C28 C27 N4 119.4(4) . .
C29 C28 C27 117.2(4) . .
C29 C28 C33 120.7(3) . .
C27 C28 C33 122.1(3) . .
C30 C29 C28 122.4(3) . .
C30 C29 H29A 118.8 . .
C28 C29 H29A 118.8 . .
C29 C30 C31 118.1(3) . .
C29 C30 C39 121.4(3) . .
C31 C30 C39 120.5(4) . .
C32 C31 C30 121.9(4) . .
C32 C31 H31A 119.1 . .
C30 C31 H31A 119.1 . .
C31 C32 C27 118.6(3) . .
C31 C32 C36 119.7(4) . .
C27 C32 C36 121.7(3) . .
C28 C33 C34 111.4(4) . .
C28 C33 C35 114.1(4) . .
C34 C33 C35 110.9(5) . .
C28 C33 H33A 106.7 . .
C34 C33 H33A 106.7 . .
C35 C33 H33A 106.7 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C38 C36 C37 107.7(6) . .
C38 C36 C32 113.7(4) . .
C37 C36 C32 111.1(4) . .
C38 C36 H36A 108.1 . .
C37 C36 H36A 108.1 . .
C32 C36 H36A 108.1 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C43 117.8(3) . .
C40 C39 C30 122.7(3) . .
C43 C39 C30 119.5(3) . .
C39 C40 C41 118.2(3) . .
C39 C40 H40A 120.9 . .
C41 C40 H40A 120.9 . .
C42 C41 C40 119.9(4) . .
C42 C41 H41A 120.1 . .
C40 C41 H41A 120.1 . .
N5 C42 C41 123.1(3) . .
N5 C42 H42A 118.4 . .
C41 C42 H42A 118.4 . .
N5 C43 C39 123.9(4) . .
N5 C43 H43A 118.0 . .
C39 C43 H43A 118.0 . .
Cl1 C44 Cl2 102.5(14) . .
Cl1 C44 H44A 111.3 . .
Cl2 C44 H44A 111.3 . .
Cl1 C44 H44B 111.3 . .
Cl2 C44 H44B 111.3 . .
H44A C44 H44B 109.2 . .
Cl4 C45 Cl3 112.1(14) . .
Cl4 C45 H45A 109.2 . .
Cl3 C45 H45A 109.2 . .
Cl4 C45 H45B 109.2 . .
Cl3 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O1 2.144(3) 2_654
Co O1 2.144(3) .
Co N1 2.177(3) .
Co N1 2.177(3) 2_654
Co N5 2.178(3) 1_544
Co N5 2.178(3) 2_665
N1 C5 1.349(4) .
N1 C1 1.355(5) .
N2 C18 1.269(5) .
N2 C9 1.427(5) .
N3 C24 1.335(5) .
N3 C20 1.347(4) .
N4 C25 1.267(5) .
N4 C27 1.438(4) .
N5 C42 1.329(5) .
N5 C43 1.344(4) .
N5 Co 2.178(3) 1_566
N6 O2 1.133(7) .
N6 O1 1.181(5) .
N6 O3 1.330(7) .
C1 C2 1.372(6) .
C1 H1A 0.9300 .
C2 C3 1.373(5) .
C2 H2A 0.9300 .
C3 C4 1.394(5) .
C3 H3A 0.9300 .
C4 C5 1.394(5) .
C4 C6 1.477(5) .
C5 H5A 0.9300 .
C6 C11 1.385(6) .
C6 C7 1.402(6) .
C7 C8 1.403(5) .
C7 H7A 0.9300 .
C8 C9 1.410(6) .
C8 C12 1.526(6) .
C9 C10 1.410(6) .
C10 C11 1.400(5) .
C10 C15 1.512(6) .
C11 H11A 0.9300 .
C12 C13 1.467(8) .
C12 C14 1.564(9) .
C12 H12A 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.511(9) .
C15 C17 1.511(8) .
C15 H15A 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.482(6) .
C18 C20 1.512(5) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.372(6) .
C21 C22 1.380(6) .
C21 H21A 0.9300 .
C22 C23 1.388(6) .
C22 H22A 0.9300 .
C23 C24 1.387(6) .
C23 H23A 0.9300 .
C24 C25 1.511(5) .
C25 C26 1.498(6) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C32 1.400(6) .
C27 C28 1.409(5) .
C28 C29 1.405(5) .
C28 C33 1.522(6) .
C29 C30 1.390(6) .
C29 H29A 0.9300 .
C30 C31 1.402(5) .
C30 C39 1.490(5) .
C31 C32 1.384(5) .
C31 H31A 0.9300 .
C32 C36 1.540(5) .
C33 C34 1.526(7) .
C33 C35 1.530(6) .
C33 H33A 0.9800 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C38 1.483(9) .
C36 C37 1.539(8) .
C36 H36A 0.9800 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.382(6) .
C39 C43 1.397(5) .
C40 C41 1.387(6) .
C40 H40A 0.9300 .
C41 C42 1.376(6) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
C44 Cl1 1.76(2) .
C44 Cl2 1.76(2) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 Cl4 1.712(18) .
C45 Cl3 1.732(18) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
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
O1 Co N1 C5 165.1(3) 2_654
O1 Co N1 C5 -14.9(3) .
N1 Co N1 C5 11(15) 2_654
N5 Co N1 C5 -105.9(3) 1_544
N5 Co N1 C5 74.1(3) 2_665
O1 Co N1 C1 -13.8(3) 2_654
O1 Co N1 C1 166.2(3) .
N1 Co N1 C1 -168(15) 2_654
N5 Co N1 C1 75.2(3) 1_544
N5 Co N1 C1 -104.8(3) 2_665
O2 N6 O1 Co 47(4) .
O3 N6 O1 Co -118(3) .
O1 Co O1 N6 -29(16) 2_654
N1 Co O1 N6 -110(3) .
N1 Co O1 N6 70(3) 2_654
N5 Co O1 N6 -20(3) 1_544
N5 Co O1 N6 160(3) 2_665
C5 N1 C1 C2 -0.3(5) .
Co N1 C1 C2 178.6(3) .
N1 C1 C2 C3 -0.5(6) .
C1 C2 C3 C4 2.2(6) .
C2 C3 C4 C5 -3.0(6) .
C2 C3 C4 C6 174.2(4) .
C1 N1 C5 C4 -0.7(5) .
Co N1 C5 C4 -179.7(3) .
C3 C4 C5 N1 2.3(5) .
C6 C4 C5 N1 -175.0(3) .
C5 C4 C6 C11 -130.0(4) .
C3 C4 C6 C11 52.8(5) .
C5 C4 C6 C7 52.4(5) .
C3 C4 C6 C7 -124.7(4) .
C11 C6 C7 C8 -1.5(5) .
C4 C6 C7 C8 176.2(3) .
C6 C7 C8 C9 2.4(5) .
C6 C7 C8 C12 -175.7(4) .
C7 C8 C9 C10 -1.5(5) .
C12 C8 C9 C10 176.6(4) .
C7 C8 C9 N2 -175.9(3) .
C12 C8 C9 N2 2.2(5) .
C18 N2 C9 C10 98.1(5) .
C18 N2 C9 C8 -87.3(5) .
C8 C9 C10 C11 -0.4(5) .
N2 C9 C10 C11 174.0(3) .
C8 C9 C10 C15 179.5(4) .
N2 C9 C10 C15 -6.0(5) .
C7 C6 C11 C10 -0.6(5) .
C4 C6 C11 C10 -178.1(3) .
C9 C10 C11 C6 1.5(5) .
C15 C10 C11 C6 -178.5(4) .
C7 C8 C12 C13 102.0(6) .
C9 C8 C12 C13 -76.0(6) .
C7 C8 C12 C14 -22.2(6) .
C9 C8 C12 C14 159.8(5) .
C11 C10 C15 C16 -70.6(6) .
C9 C10 C15 C16 109.4(6) .
C11 C10 C15 C17 53.2(7) .
C9 C10 C15 C17 -126.8(6) .
C9 N2 C18 C19 -2.4(7) .
C9 N2 C18 C20 179.2(4) .
C24 N3 C20 C21 -1.7(6) .
C24 N3 C20 C18 176.6(4) .
N2 C18 C20 N3 179.7(4) .
C19 C18 C20 N3 1.2(6) .
N2 C18 C20 C21 -1.9(6) .
C19 C18 C20 C21 179.5(5) .
N3 C20 C21 C22 1.6(7) .
C18 C20 C21 C22 -176.6(4) .
C20 C21 C22 C23 -0.5(8) .
C21 C22 C23 C24 -0.5(8) .
C20 N3 C24 C23 0.6(6) .
C20 N3 C24 C25 -178.1(4) .
C22 C23 C24 N3 0.5(7) .
C22 C23 C24 C25 179.1(5) .
C27 N4 C25 C26 2.7(7) .
C27 N4 C25 C24 -177.1(3) .
N3 C24 C25 N4 170.4(4) .
C23 C24 C25 N4 -8.3(6) .
N3 C24 C25 C26 -9.5(6) .
C23 C24 C25 C26 171.8(5) .
C25 N4 C27 C32 94.7(5) .
C25 N4 C27 C28 -91.2(5) .
C32 C27 C28 C29 -2.2(5) .
N4 C27 C28 C29 -176.2(3) .
C32 C27 C28 C33 177.3(3) .
N4 C27 C28 C33 3.3(5) .
C27 C28 C29 C30 0.4(6) .
C33 C28 C29 C30 -179.1(3) .
C28 C29 C30 C31 1.4(5) .
C28 C29 C30 C39 -177.8(3) .
C29 C30 C31 C32 -1.4(6) .
C39 C30 C31 C32 177.7(3) .
C30 C31 C32 C27 -0.3(6) .
C30 C31 C32 C36 -178.1(4) .
C28 C27 C32 C31 2.2(5) .
N4 C27 C32 C31 176.2(3) .
C28 C27 C32 C36 179.9(4) .
N4 C27 C32 C36 -6.0(5) .
C29 C28 C33 C34 106.1(5) .
C27 C28 C33 C34 -73.4(5) .
C29 C28 C33 C35 -20.5(6) .
C27 C28 C33 C35 160.1(4) .
C31 C32 C36 C38 71.6(7) .
C27 C32 C36 C38 -106.1(6) .
C31 C32 C36 C37 -50.0(6) .
C27 C32 C36 C37 132.3(5) .
C29 C30 C39 C40 -146.3(4) .
C31 C30 C39 C40 34.6(6) .
C29 C30 C39 C43 33.3(5) .
C31 C30 C39 C43 -145.8(4) .
C43 C39 C40 C41 0.8(6) .
C30 C39 C40 C41 -179.6(4) .
C39 C40 C41 C42 -1.7(7) .
C43 N5 C42 C41 -0.2(6) .
Co N5 C42 C41 -173.2(4) 1_566
C40 C41 C42 N5 1.4(8) .
C42 N5 C43 C39 -0.7(6) .
Co N5 C43 C39 172.3(3) 1_566
C40 C39 C43 N5 0.4(6) .
C30 C39 C43 N5 -179.2(3) .
