#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:58:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179164 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312516.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_4312516
loop_
_publ_author_name
'Magdalena M. Makowska-Grzyska'
'Ewa Szajna'
'Crystal Shipley'
'Atta M. Arif'
'Michael H. Mitchell'
'Jason A. Halfen'
'Lisa M. Berreau'
_publ_section_title
;
 First Row Divalent Transition Metal Complexes of Aryl-Appended
 Tris((pyridyl)methyl)amine Ligands: Syntheses, Structures,
 Electrochemistry, and Hydroxamate Binding Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7472
_journal_page_last               7488
_journal_paper_doi               10.1021/ic034810y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H35 Cl2 Co N7 O8'
_chemical_formula_weight         823.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5372(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6560(3)
_cell_length_b                   19.2024(4)
_cell_length_c                   14.2572(3)
_cell_measurement_reflns_used    7988
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     3726.92(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14524
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pleochroic
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0073(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0579P)²+1.4695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                6168
_reflns_number_total             8517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034810ysi20030712_122956_03.cif
_cod_data_source_block           usu069(2(CH3CN)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4312516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70473(2) 0.406118(17) 0.16624(2) 0.02510(12) Uani 1 1 d . . .
Cl1 Cl 0.73514(5) 1.05690(4) 0.08833(5) 0.04122(19) Uani 1 1 d . . .
Cl2 Cl 0.93080(6) 0.79243(4) 0.41006(5) 0.0438(2) Uani 1 1 d . . .
O1 O 0.7416(3) 1.00423(17) 0.1581(2) 0.0883(10) Uani 1 1 d . A .
O2 O 0.8261(2) 1.09019(19) 0.0787(3) 0.0947(14) Uani 0.881(5) 1 d P A 1
O3 O 0.6635(3) 1.10943(15) 0.1099(2) 0.0678(10) Uani 0.881(5) 1 d P A 1
O4 O 0.7038(3) 1.0261(2) 0.0013(2) 0.0906(13) Uani 0.881(5) 1 d P A 1
O5 O 0.84827(18) 0.79902(14) 0.46499(19) 0.0654(7) Uani 1 1 d . A .
O6 O 0.9719(2) 0.72371(12) 0.41706(17) 0.0591(6) Uani 1 1 d . A .
O7 O 1.00584(18) 0.84098(13) 0.4507(2) 0.0503(8) Uani 0.881(5) 1 d P A 1
O8 O 0.9071(3) 0.8118(2) 0.3154(2) 0.0883(14) Uani 0.881(5) 1 d P A 1
O2' O 0.8263(18) 1.0405(14) 0.0346(17) 0.069(7) Uiso 0.119(5) 1 d P A 2
O3' O 0.7273(18) 1.1088(12) 0.1518(15) 0.056(6) Uiso 0.119(5) 1 d P A 2
O4' O 0.650(3) 1.0385(18) 0.036(2) 0.100(10) Uiso 0.119(5) 1 d P A 2
O7' O 0.982(2) 0.8403(17) 0.377(3) 0.098(10) Uiso 0.119(5) 1 d P A 2
O8' O 0.8542(17) 0.7693(13) 0.3243(15) 0.059(6) Uiso 0.119(5) 1 d P A 2
N1 N 0.78549(15) 0.33602(11) 0.24894(14) 0.0293(5) Uani 1 1 d . . .
N2 N 0.69003(15) 0.31325(11) 0.08150(14) 0.0265(4) Uani 1 1 d . . .
N3 N 0.77926(15) 0.43206(11) 0.04925(14) 0.0255(4) Uani 1 1 d . . .
N4 N 0.55104(16) 0.39519(11) 0.13951(15) 0.0284(5) Uani 1 1 d . . .
N5 N 0.70868(15) 0.48662(12) 0.26184(15) 0.0309(5) Uani 1 1 d . . .
N6 N 0.5823(2) 0.31038(17) 0.3498(2) 0.0562(7) Uani 1 1 d . . .
N7 N 0.6722(4) 0.7983(2) 0.0557(4) 0.0990(14) Uani 1 1 d . . .
C1 C 0.8171(2) 0.34623(16) 0.34033(18) 0.0334(6) Uani 1 1 d . . .
H1 H 0.793(2) 0.3873(15) 0.3692(19) 0.027(7) Uiso 1 1 d . . .
C2 C 0.8766(2) 0.29913(16) 0.3903(2) 0.0384(6) Uani 1 1 d . . .
H2 H 0.899(2) 0.3096(15) 0.453(2) 0.035(8) Uiso 1 1 d . . .
C3 C 0.9036(2) 0.23884(17) 0.3461(2) 0.0417(7) Uani 1 1 d . . .
H3 H 0.945(2) 0.2061(16) 0.383(2) 0.041(8) Uiso 1 1 d . . .
C4 C 0.8702(2) 0.22710(16) 0.2529(2) 0.0368(6) Uani 1 1 d . . .
H4 H 0.887(2) 0.1903(16) 0.223(2) 0.034(8) Uiso 1 1 d . . .
C5 C 0.81244(18) 0.27701(13) 0.20600(18) 0.0296(5) Uani 1 1 d . . .
C6 C 0.7801(2) 0.27143(15) 0.10271(19) 0.0301(6) Uani 1 1 d . . .
H6A H 0.768(2) 0.2289(17) 0.086(2) 0.033(8) Uiso 1 1 d . . .
H6B H 0.830(2) 0.2908(14) 0.0633(19) 0.028(7) Uiso 1 1 d . . .
C7 C 0.6793(2) 0.33667(14) -0.01741(18) 0.0285(5) Uani 1 1 d . . .
H7A H 0.6932(19) 0.3007(14) -0.0634(18) 0.024(7) Uiso 1 1 d . . .
H7B H 0.611(2) 0.3540(16) -0.032(2) 0.040(8) Uiso 1 1 d . . .
C8 C 0.74834(18) 0.39707(13) -0.02991(17) 0.0267(5) Uani 1 1 d . . .
C9 C 0.7774(2) 0.41594(14) -0.11721(19) 0.0308(6) Uani 1 1 d . . .
H9 H 0.754(2) 0.3898(16) -0.167(2) 0.035(8) Uiso 1 1 d . . .
C10 C 0.8390(2) 0.47241(15) -0.12420(19) 0.0339(6) Uani 1 1 d . . .
H10 H 0.860(2) 0.4864(15) -0.185(2) 0.034(7) Uiso 1 1 d . . .
C11 C 0.8732(2) 0.50713(15) -0.04303(19) 0.0332(6) Uani 1 1 d . . .
H11 H 0.919(2) 0.5391(17) -0.045(2) 0.046(9) Uiso 1 1 d . . .
C12 C 0.84343(18) 0.48529(13) 0.04337(18) 0.0277(5) Uani 1 1 d . . .
C13 C 0.88471(18) 0.51642(14) 0.13343(18) 0.0307(6) Uani 1 1 d . . .
C14 C 0.92865(19) 0.47354(16) 0.20299(19) 0.0332(6) Uani 1 1 d . . .
H14 H 0.937(2) 0.4257(17) 0.195(2) 0.040(8) Uiso 1 1 d . . .
C15 C 0.9673(2) 0.50193(18) 0.2882(2) 0.0406(7) Uani 1 1 d . . .
H15 H 0.991(2) 0.4681(17) 0.336(2) 0.047(9) Uiso 1 1 d . . .
C16 C 0.9614(2) 0.57309(18) 0.3033(2) 0.0454(7) Uani 1 1 d . . .
H16 H 0.992(3) 0.5915(17) 0.367(2) 0.054(10) Uiso 1 1 d . . .
C17 C 0.9188(2) 0.61606(17) 0.2336(2) 0.0438(7) Uani 1 1 d . . .
H17 H 0.920(2) 0.6647(18) 0.242(2) 0.044(9) Uiso 1 1 d . . .
C18 C 0.8817(2) 0.58840(15) 0.1475(2) 0.0366(6) Uani 1 1 d . . .
H18 H 0.850(2) 0.6174(15) 0.100(2) 0.032(7) Uiso 1 1 d . . .
C19 C 0.6017(2) 0.27693(14) 0.1091(2) 0.0302(6) Uani 1 1 d . . .
H19A H 0.620(2) 0.2511(14) 0.1677(19) 0.029(7) Uiso 1 1 d . . .
H19B H 0.582(2) 0.2428(16) 0.065(2) 0.039(8) Uiso 1 1 d . . .
C20 C 0.52263(19) 0.32814(14) 0.12701(18) 0.0309(6) Uani 1 1 d . . .
C21 C 0.4263(2) 0.30661(17) 0.1335(2) 0.0376(6) Uani 1 1 d . . .
H21 H 0.405(2) 0.2574(15) 0.1236(19) 0.033(7) Uiso 1 1 d . . .
C22 C 0.3575(2) 0.35533(17) 0.1570(2) 0.0425(7) Uani 1 1 d . . .
H22 H 0.296(3) 0.3425(17) 0.164(2) 0.045(9) Uiso 1 1 d . . .
C23 C 0.3849(2) 0.42442(17) 0.1668(2) 0.0389(7) Uani 1 1 d . . .
H23 H 0.335(3) 0.4624(17) 0.175(2) 0.050(9) Uiso 1 1 d . . .
C24 C 0.48150(19) 0.44372(14) 0.15471(18) 0.0311(6) Uani 1 1 d . . .
C25 C 0.51099(19) 0.51814(14) 0.15541(18) 0.0315(6) Uani 1 1 d . . .
C26 C 0.5763(2) 0.54250(15) 0.09259(19) 0.0329(6) Uani 1 1 d . . .
H26 H 0.602(2) 0.5133(16) 0.049(2) 0.038(8) Uiso 1 1 d . . .
C27 C 0.6058(2) 0.61223(16) 0.0944(2) 0.0415(7) Uani 1 1 d . . .
H27 H 0.655(2) 0.6267(17) 0.051(2) 0.043(9) Uiso 1 1 d . . .
C28 C 0.5673(3) 0.65760(17) 0.1576(2) 0.0475(8) Uani 1 1 d . . .
H28 H 0.590(3) 0.703(2) 0.157(2) 0.059(10) Uiso 1 1 d . . .
C29 C 0.5015(3) 0.63363(17) 0.2185(2) 0.0476(8) Uani 1 1 d . . .
H29 H 0.471(3) 0.6683(19) 0.261(2) 0.065(11) Uiso 1 1 d . . .
C30 C 0.4729(2) 0.56460(16) 0.2179(2) 0.0387(7) Uani 1 1 d . . .
H30 H 0.433(2) 0.5494(15) 0.261(2) 0.033(8) Uiso 1 1 d . . .
C31 C 0.7144(2) 0.53342(16) 0.3100(2) 0.0371(6) Uani 1 1 d . . .
C32 C 0.7211(3) 0.59381(18) 0.3722(2) 0.0558(9) Uani 1 1 d . . .
H32A H 0.6599 0.5985 0.4032 0.084 Uiso 1 1 calc R . .
H32B H 0.7316 0.6358 0.3353 0.084 Uiso 1 1 calc R . .
H32C H 0.7762 0.5877 0.4198 0.084 Uiso 1 1 calc R . .
C33 C 0.5430(2) 0.35624(19) 0.3799(2) 0.0475(8) Uani 1 1 d . . .
C34 C 0.4939(3) 0.4168(2) 0.4170(3) 0.0669(10) Uani 1 1 d . . .
H34A H 0.4243 0.4166 0.3939 0.100 Uiso 1 1 calc R . .
H34B H 0.5249 0.4595 0.3961 0.100 Uiso 1 1 calc R . .
H34C H 0.4994 0.4150 0.4859 0.100 Uiso 1 1 calc R . .
C35 C 0.7485(4) 0.8166(2) 0.0782(4) 0.0771(14) Uani 1 1 d . . .
C36 C 0.8446(4) 0.8429(3) 0.1035(3) 0.0889(15) Uani 1 1 d . . .
H36A H 0.8852 0.8377 0.0503 0.133 Uiso 1 1 calc R . .
H36B H 0.8743 0.8168 0.1576 0.133 Uiso 1 1 calc R . .
H36C H 0.8404 0.8923 0.1201 0.133 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
N1 Co1 N5 97.32(9) . . ?
N1 Co1 N3 110.04(8) . . ?
N5 Co1 N3 111.22(8) . . ?
N1 Co1 N4 121.28(8) . . ?
N5 Co1 N4 99.64(8) . . ?
N3 Co1 N4 114.88(8) . . ?
N1 Co1 N2 78.54(8) . . ?
N5 Co1 N2 171.55(8) . . ?
N3 Co1 N2 77.21(8) . . ?
N4 Co1 N2 76.68(8) . . ?
O3' Cl1 O4' 116.3(19) . . ?
O3' Cl1 O4 149.4(11) . . ?
O4' Cl1 O4 39.7(15) . . ?
O3' Cl1 O2 81.3(10) . . ?
O4' Cl1 O2 140.6(15) . . ?
O4 Cl1 O2 108.2(3) . . ?
O3' Cl1 O1 93.5(10) . . ?
O4' Cl1 O1 101.7(14) . . ?
O4 Cl1 O1 108.4(2) . . ?
O2 Cl1 O1 112.6(2) . . ?
O3' Cl1 O3 42.2(10) . . ?
O4' Cl1 O3 74.9(16) . . ?
O4 Cl1 O3 108.3(2) . . ?
O2 Cl1 O3 108.5(2) . . ?
O1 Cl1 O3 110.67(19) . . ?
O3' Cl1 O2' 126.2(14) . . ?
O4' Cl1 O2' 110.9(18) . . ?
O4 Cl1 O2' 71.2(9) . . ?
O2 Cl1 O2' 45.2(10) . . ?
O1 Cl1 O2' 101.2(9) . . ?
O3 Cl1 O2' 145.9(10) . . ?
O7' Cl2 O8 63.3(16) . . ?
O7' Cl2 O5 128.4(14) . . ?
O8 Cl2 O5 111.7(2) . . ?
O7' Cl2 O6 117.9(14) . . ?
O8 Cl2 O6 111.58(19) . . ?
O5 Cl2 O6 111.38(17) . . ?
O7' Cl2 O7 45.2(16) . . ?
O8 Cl2 O7 108.0(2) . . ?
O5 Cl2 O7 106.46(16) . . ?
O6 Cl2 O7 107.44(15) . . ?
O7' Cl2 O8' 105.6(18) . . ?
O8 Cl2 O8' 42.3(8) . . ?
O5 Cl2 O8' 87.0(8) . . ?
O6 Cl2 O8' 91.5(8) . . ?
O7 Cl2 O8' 150.1(9) . . ?
C5 N1 C1 118.6(2) . . ?
C5 N1 Co1 116.26(17) . . ?
C1 N1 Co1 125.01(19) . . ?
C19 N2 C7 112.2(2) . . ?
C19 N2 C6 111.9(2) . . ?
C7 N2 C6 112.2(2) . . ?
C19 N2 Co1 106.49(15) . . ?
C7 N2 Co1 106.34(15) . . ?
C6 N2 Co1 107.18(15) . . ?
C8 N3 C12 119.0(2) . . ?
C8 N3 Co1 114.18(16) . . ?
C12 N3 Co1 126.18(17) . . ?
C20 N4 C24 118.5(2) . . ?
C20 N4 Co1 112.87(17) . . ?
C24 N4 Co1 126.81(17) . . ?
C31 N5 Co1 175.1(2) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 H1 116.0(17) . . ?
C2 C1 H1 121.7(17) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 118.9(18) . . ?
C3 C2 H2 122.2(18) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 117.7(18) . . ?
C4 C3 H3 122.8(18) . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120(2) . . ?
C3 C4 H4 122(2) . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 115.6(2) . . ?
C4 C5 C6 122.4(2) . . ?
N2 C6 C5 109.6(2) . . ?
N2 C6 H6A 108(2) . . ?
C5 C6 H6A 112.2(19) . . ?
N2 C6 H6B 106.2(16) . . ?
C5 C6 H6B 111.5(16) . . ?
H6A C6 H6B 109(2) . . ?
N2 C7 C8 109.3(2) . . ?
N2 C7 H7A 114.5(15) . . ?
C8 C7 H7A 107.8(15) . . ?
N2 C7 H7B 108.8(17) . . ?
C8 C7 H7B 107.5(17) . . ?
H7A C7 H7B 109(2) . . ?
N3 C8 C9 121.8(2) . . ?
N3 C8 C7 116.0(2) . . ?
C9 C8 C7 122.1(2) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 123.8(19) . . ?
C8 C9 H9 116.8(19) . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 H10 120.4(17) . . ?
C11 C10 H10 120.5(17) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120(2) . . ?
C12 C11 H11 120(2) . . ?
N3 C12 C11 121.2(2) . . ?
N3 C12 C13 117.0(2) . . ?
C11 C12 C13 121.7(2) . . ?
C14 C13 C18 120.0(3) . . ?
C14 C13 C12 119.4(2) . . ?
C18 C13 C12 120.6(3) . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 122.9(19) . . ?
C15 C14 H14 116.8(19) . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 124.7(19) . . ?
C14 C15 H15 115.1(19) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 123.2(19) . . ?
C15 C16 H16 116.7(19) . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 120(2) . . ?
C18 C17 H17 120(2) . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 H18 121.0(17) . . ?
C13 C18 H18 119.5(17) . . ?
N2 C19 C20 110.6(2) . . ?
N2 C19 H19A 108.2(16) . . ?
C20 C19 H19A 108.7(16) . . ?
N2 C19 H19B 110.8(19) . . ?
C20 C19 H19B 113.5(19) . . ?
H19A C19 H19B 105(2) . . ?
N4 C20 C21 122.5(3) . . ?
N4 C20 C19 116.4(2) . . ?
C21 C20 C19 121.0(2) . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 H21 118.9(17) . . ?
C20 C21 H21 122.5(17) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120(2) . . ?
C21 C22 H22 120(2) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 121.6(19) . . ?
C24 C23 H23 118.4(19) . . ?
N4 C24 C23 121.1(3) . . ?
N4 C24 C25 117.9(2) . . ?
C23 C24 C25 120.9(2) . . ?
C30 C25 C26 119.2(3) . . ?
C30 C25 C24 120.4(3) . . ?
C26 C25 C24 120.4(2) . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 121.8(19) . . ?
C27 C26 H26 117.7(19) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 122.7(19) . . ?
C26 C27 H27 117.9(19) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 124(2) . . ?
C27 C28 H28 116(2) . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29 119(2) . . ?
C30 C29 H29 120(2) . . ?
C29 C30 C25 119.9(3) . . ?
C29 C30 H30 119.4(19) . . ?
C25 C30 H30 120.5(19) . . ?
N5 C31 C32 179.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 C34 178.3(4) . . ?
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 . . ?
N7 C35 C36 177.0(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 N1 2.052(2) . ?
Co1 N5 2.059(2) . ?
Co1 N3 2.082(2) . ?
Co1 N4 2.114(2) . ?
Co1 N2 2.154(2) . ?
Cl1 O3' 1.36(2) . ?
Cl1 O4' 1.38(3) . ?
Cl1 O4 1.409(3) . ?
Cl1 O2 1.413(3) . ?
Cl1 O1 1.416(3) . ?
Cl1 O3 1.455(3) . ?
Cl1 O2' 1.55(2) . ?
Cl2 O7' 1.27(3) . ?
Cl2 O8 1.413(3) . ?
Cl2 O5 1.428(2) . ?
Cl2 O6 1.434(2) . ?
Cl2 O7 1.470(3) . ?
Cl2 O8' 1.61(2) . ?
N1 C5 1.353(3) . ?
N1 C1 1.354(3) . ?
N2 C19 1.474(3) . ?
N2 C7 1.476(3) . ?
N2 C6 1.480(3) . ?
N3 C8 1.352(3) . ?
N3 C12 1.353(3) . ?
N4 C20 1.353(3) . ?
N4 C24 1.360(3) . ?
N5 C31 1.130(3) . ?
N6 C33 1.133(4) . ?
N7 C35 1.122(6) . ?
C1 C2 1.376(4) . ?
C1 H1 0.96(3) . ?
C2 C3 1.382(4) . ?
C2 H2 0.94(3) . ?
C3 C4 1.389(4) . ?
C3 H3 0.97(3) . ?
C4 C5 1.380(4) . ?
C4 H4 0.86(3) . ?
C5 C6 1.507(4) . ?
C6 H6A 0.87(3) . ?
C6 H6B 0.99(3) . ?
C7 C8 1.514(4) . ?
C7 H7A 0.98(3) . ?
C7 H7B 1.00(3) . ?
C8 C9 1.384(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.90(3) . ?
C10 C11 1.384(4) . ?
C10 H10 0.97(3) . ?
C11 C12 1.392(4) . ?
C11 H11 0.88(3) . ?
C12 C13 1.486(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.398(4) . ?
C14 C15 1.396(4) . ?
C14 H14 0.93(3) . ?
C15 C16 1.387(5) . ?
C15 H15 0.97(3) . ?
C16 C17 1.385(5) . ?
C16 H16 1.03(4) . ?
C17 C18 1.395(4) . ?
C17 H17 0.94(3) . ?
C18 H18 0.96(3) . ?
C19 C20 1.497(4) . ?
C19 H19A 0.99(3) . ?
C19 H19B 0.93(3) . ?
C20 C21 1.388(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.99(3) . ?
C22 C23 1.383(4) . ?
C22 H22 0.89(3) . ?
C23 C24 1.394(4) . ?
C23 H23 1.01(3) . ?
C24 C25 1.485(4) . ?
C25 C30 1.391(4) . ?
C25 C26 1.394(4) . ?
C26 C27 1.398(4) . ?
C26 H26 0.93(3) . ?
C27 C28 1.387(5) . ?
C27 H27 0.99(3) . ?
C28 C29 1.377(5) . ?
C28 H28 0.92(4) . ?
C29 C30 1.382(5) . ?
C29 H29 1.01(4) . ?
C30 H30 0.90(3) . ?
C31 C32 1.458(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.463(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.427(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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
N5 Co1 N1 C5 -170.95(18) . . . . ?
N3 Co1 N1 C5 -55.15(19) . . . . ?
N4 Co1 N1 C5 83.05(19) . . . . ?
N2 Co1 N1 C5 16.52(17) . . . . ?
N5 Co1 N1 C1 5.6(2) . . . . ?
N3 Co1 N1 C1 121.4(2) . . . . ?
N4 Co1 N1 C1 -100.4(2) . . . . ?
N2 Co1 N1 C1 -166.9(2) . . . . ?
N1 Co1 N2 C19 90.40(16) . . . . ?
N5 Co1 N2 C19 29.1(6) . . . . ?
N3 Co1 N2 C19 -155.74(17) . . . . ?
N4 Co1 N2 C19 -35.93(16) . . . . ?
N1 Co1 N2 C7 -149.75(16) . . . . ?
N5 Co1 N2 C7 148.9(5) . . . . ?
N3 Co1 N2 C7 -35.89(15) . . . . ?
N4 Co1 N2 C7 83.91(16) . . . . ?
N1 Co1 N2 C6 -29.54(16) . . . . ?
N5 Co1 N2 C6 -90.9(6) . . . . ?
N3 Co1 N2 C6 84.32(16) . . . . ?
N4 Co1 N2 C6 -155.88(17) . . . . ?
N1 Co1 N3 C8 98.82(18) . . . . ?
N5 Co1 N3 C8 -154.50(17) . . . . ?
N4 Co1 N3 C8 -42.29(19) . . . . ?
N2 Co1 N3 C8 26.25(17) . . . . ?
N1 Co1 N3 C12 -90.6(2) . . . . ?
N5 Co1 N3 C12 16.1(2) . . . . ?
N4 Co1 N3 C12 128.3(2) . . . . ?
N2 Co1 N3 C12 -163.1(2) . . . . ?
N1 Co1 N4 C20 -38.7(2) . . . . ?
N5 Co1 N4 C20 -143.39(18) . . . . ?
N3 Co1 N4 C20 97.70(18) . . . . ?
N2 Co1 N4 C20 28.84(17) . . . . ?
N1 Co1 N4 C24 125.5(2) . . . . ?
N5 Co1 N4 C24 20.7(2) . . . . ?
N3 Co1 N4 C24 -98.2(2) . . . . ?
N2 Co1 N4 C24 -167.0(2) . . . . ?
N1 Co1 N5 C31 116(3) . . . . ?
N3 Co1 N5 C31 1(3) . . . . ?
N4 Co1 N5 C31 -120(3) . . . . ?
N2 Co1 N5 C31 176(2) . . . . ?
C5 N1 C1 C2 0.9(4) . . . . ?
Co1 N1 C1 C2 -175.5(2) . . . . ?
N1 C1 C2 C3 -1.2(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C1 N1 C5 C4 0.6(4) . . . . ?
Co1 N1 C5 C4 177.4(2) . . . . ?
C1 N1 C5 C6 -176.1(2) . . . . ?
Co1 N1 C5 C6 0.7(3) . . . . ?
C3 C4 C5 N1 -1.8(4) . . . . ?
C3 C4 C5 C6 174.7(3) . . . . ?
C19 N2 C6 C5 -78.8(3) . . . . ?
C7 N2 C6 C5 154.0(2) . . . . ?
Co1 N2 C6 C5 37.6(2) . . . . ?
N1 C5 C6 N2 -26.7(3) . . . . ?
C4 C5 C6 N2 156.6(2) . . . . ?
C19 N2 C7 C8 156.2(2) . . . . ?
C6 N2 C7 C8 -76.7(3) . . . . ?
Co1 N2 C7 C8 40.1(2) . . . . ?
C12 N3 C8 C9 -2.6(4) . . . . ?
Co1 N3 C8 C9 168.72(19) . . . . ?
C12 N3 C8 C7 178.0(2) . . . . ?
Co1 N3 C8 C7 -10.6(3) . . . . ?
N2 C7 C8 N3 -21.0(3) . . . . ?
N2 C7 C8 C9 159.6(2) . . . . ?
N3 C8 C9 C10 -0.6(4) . . . . ?
C7 C8 C9 C10 178.7(2) . . . . ?
C8 C9 C10 C11 2.4(4) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C8 N3 C12 C11 4.0(4) . . . . ?
Co1 N3 C12 C11 -166.26(19) . . . . ?
C8 N3 C12 C13 -172.7(2) . . . . ?
Co1 N3 C12 C13 17.1(3) . . . . ?
C10 C11 C12 N3 -2.1(4) . . . . ?
C10 C11 C12 C13 174.4(3) . . . . ?
N3 C12 C13 C14 52.8(3) . . . . ?
C11 C12 C13 C14 -123.8(3) . . . . ?
N3 C12 C13 C18 -128.8(3) . . . . ?
C11 C12 C13 C18 54.6(4) . . . . ?
C18 C13 C14 C15 1.9(4) . . . . ?
C12 C13 C14 C15 -179.7(2) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C13 2.3(4) . . . . ?
C14 C13 C18 C17 -3.2(4) . . . . ?
C12 C13 C18 C17 178.4(2) . . . . ?
C7 N2 C19 C20 -77.5(3) . . . . ?
C6 N2 C19 C20 155.3(2) . . . . ?
Co1 N2 C19 C20 38.5(2) . . . . ?
C24 N4 C20 C21 -3.1(4) . . . . ?
Co1 N4 C20 C21 162.5(2) . . . . ?
C24 N4 C20 C19 179.1(2) . . . . ?
Co1 N4 C20 C19 -15.3(3) . . . . ?
N2 C19 C20 N4 -16.6(3) . . . . ?
N2 C19 C20 C21 165.6(2) . . . . ?
N4 C20 C21 C22 -2.4(4) . . . . ?
C19 C20 C21 C22 175.3(3) . . . . ?
C20 C21 C22 C23 4.4(4) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C20 N4 C24 C23 6.5(4) . . . . ?
Co1 N4 C24 C23 -156.8(2) . . . . ?
C20 N4 C24 C25 -171.9(2) . . . . ?
Co1 N4 C24 C25 24.8(3) . . . . ?
C22 C23 C24 N4 -4.4(4) . . . . ?
C22 C23 C24 C25 173.9(3) . . . . ?
N4 C24 C25 C30 -142.7(3) . . . . ?
C23 C24 C25 C30 39.0(4) . . . . ?
N4 C24 C25 C26 38.2(3) . . . . ?
C23 C24 C25 C26 -140.2(3) . . . . ?
C30 C25 C26 C27 2.2(4) . . . . ?
C24 C25 C26 C27 -178.6(2) . . . . ?
C25 C26 C27 C28 -1.8(4) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C25 0.2(5) . . . . ?
C26 C25 C30 C29 -1.4(4) . . . . ?
C24 C25 C30 C29 179.5(3) . . . . ?
Co1 N5 C31 C32 126(42) . . . . ?
