#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015699.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_7015699
loop_
_publ_author_name
'Reid, Derek J.'
'Cull, John E. W.'
'Chisholm, Kimberley D. S.'
'Langlois, Alexandre'
'Lin, Po-Heng'
'Long, Jérôme'
'Lebel, Olivier'
'Korobkov, Ilia'
'Wang, Ruiyao'
'Wuest, James D.'
'Murugesu, Muralee'
'Scott, Jennifer'
_publ_section_title
;
 Synthesis, structure and magnetism of homodinuclear complexes of Co,
 Ni and Cu supported by a novel bitriazine scaffold.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5009
_journal_page_last               5017
_journal_paper_doi               10.1039/c1dt00018g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C36 H54 Co2 N16 O6 S4'
_chemical_formula_weight         1053.05
_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                 96.962(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8096(18)
_cell_length_b                   17.481(3)
_cell_length_c                   14.825(3)
_cell_measurement_reflns_used    1292
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.39
_cell_measurement_theta_min      2.39
_cell_volume                     2523.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11595
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.9329
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0590
_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)+(0.0743P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                2479
_reflns_number_total             4956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt00018g.txt
_cod_data_source_block           jen03_complex_2
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015699
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 0.64845(7) 0.85856(4) 0.04813(4) 0.0497(2) Uani 1 1 d . . .
O1 O 0.8508(3) 0.83573(19) 0.1172(2) 0.0617(10) Uani 1 1 d . . .
O2 O 0.5784(4) 0.8585(2) 0.1735(2) 0.0643(11) Uani 1 1 d D B .
H2H H 0.532(6) 0.892(3) 0.185(4) 0.077 Uiso 1 1 d D . .
N1 N 0.4466(4) 0.9016(2) -0.0085(2) 0.0428(9) Uani 1 1 d . . .
N2 N 0.2132(4) 0.8973(2) -0.0760(3) 0.0577(11) Uani 1 1 d . . .
N3 N 0.3307(4) 1.0173(2) -0.0540(2) 0.0486(10) Uani 1 1 d . . .
N4 N 0.1069(4) 1.0086(3) -0.1216(3) 0.0960(18) Uani 1 1 d . . .
H4A H 0.0339 0.9823 -0.1408 0.115 Uiso 1 1 calc R . .
H4B H 0.1065 1.0581 -0.1276 0.115 Uiso 1 1 calc R . .
N5 N 0.3311(4) 0.7882(2) -0.0281(2) 0.0512(11) Uani 1 1 d . . .
H5B H 0.4098 0.7696 -0.0047 0.061 Uiso 1 1 calc R . .
N6 N 1.0426(5) 0.7686(2) 0.1622(3) 0.0636(12) Uani 1 1 d . . .
N7 N 0.7312(5) 0.8657(3) -0.0725(3) 0.0656(12) Uani 1 1 d . . .
N8 N 0.6135(4) 0.7420(2) 0.0359(3) 0.0614(12) Uani 1 1 d . . .
S1 S 0.82619(17) 0.91807(11) -0.22997(10) 0.0862(6) Uani 1 1 d . . .
S2 S 0.6711(2) 0.59126(9) 0.00321(12) 0.0991(7) Uani 1 1 d . . .
C1 C 0.3275(5) 0.8637(3) -0.0380(3) 0.0435(11) Uani 1 1 d . . .
C2 C 0.2175(5) 0.9738(3) -0.0837(3) 0.0588(14) Uani 1 1 d . . .
C3 C 0.4368(5) 0.9768(3) -0.0177(3) 0.0432(11) Uani 1 1 d . . .
C4 C 0.2246(5) 0.7329(3) -0.0503(3) 0.0511(13) Uani 1 1 d . . .
C5 C 0.2663(6) 0.6564(3) -0.0513(4) 0.0659(15) Uani 1 1 d . . .
H5A H 0.3601 0.6440 -0.0402 0.079 Uiso 1 1 calc R . .
C6 C 0.1705(7) 0.5997(3) -0.0683(4) 0.0834(19) Uani 1 1 d . . .
H6A H 0.1992 0.5484 -0.0687 0.100 Uiso 1 1 calc R . .
C7 C 0.0346(7) 0.6163(3) -0.0846(4) 0.089(2) Uani 1 1 d . . .
H7A H -0.0298 0.5767 -0.0971 0.107 Uiso 1 1 calc R . .
C8 C -0.0095(6) 0.6918(4) -0.0828(4) 0.0796(18) Uani 1 1 d . . .
H8A H -0.1038 0.7033 -0.0921 0.095 Uiso 1 1 calc R . .
C9 C 0.0866(5) 0.7502(3) -0.0673(4) 0.0646(15) Uani 1 1 d . . .
H9A H 0.0577 0.8015 -0.0683 0.078 Uiso 1 1 calc R . .
C10 C 0.9124(6) 0.7746(3) 0.1315(3) 0.0605(14) Uani 1 1 d . . .
H10A H 0.8621 0.7292 0.1196 0.073 Uiso 1 1 calc R . .
C11 C 1.1289(6) 0.8374(4) 0.1792(5) 0.096(2) Uani 1 1 d . . .
H11A H 1.0952 0.8773 0.1368 0.144 Uiso 1 1 calc R . .
H11B H 1.2230 0.8250 0.1710 0.144 Uiso 1 1 calc R . .
H11C H 1.1252 0.8550 0.2408 0.144 Uiso 1 1 calc R . .
C12 C 1.1095(6) 0.6939(3) 0.1770(4) 0.0838(19) Uani 1 1 d . . .
H12A H 1.0451 0.6538 0.1558 0.126 Uiso 1 1 calc R . .
H12B H 1.1388 0.6869 0.2414 0.126 Uiso 1 1 calc R . .
H12C H 1.1887 0.6915 0.1438 0.126 Uiso 1 1 calc R . .
C13 C 0.6137(6) 0.8049(3) 0.2486(4) 0.0722(16) Uani 1 1 d D . .
H13A H 0.6754 0.7665 0.2275 0.087 Uiso 1 1 calc R A 1
H13B H 0.6672 0.8334 0.2976 0.087 Uiso 1 1 calc R A 1
C14A C 0.506(4) 0.764(3) 0.289(4) 0.079(7) Uani 0.33 1 d PD B 1
H14A H 0.5160 0.7732 0.3537 0.119 Uiso 0.33 1 calc PR B 1
H14B H 0.5150 0.7093 0.2778 0.119 Uiso 0.33 1 calc PR B 1
H14C H 0.4170 0.7813 0.2615 0.119 Uiso 0.33 1 calc PR B 1
C14B C 0.486(3) 0.781(4) 0.282(3) 0.079(7) Uani 0.33 1 d PD B 2
H14D H 0.4640 0.8174 0.3281 0.119 Uiso 0.33 1 calc PR B 2
H14E H 0.4976 0.7308 0.3086 0.119 Uiso 0.33 1 calc PR B 2
H14F H 0.4126 0.7807 0.2323 0.119 Uiso 0.33 1 calc PR B 2
C14C C 0.492(3) 0.757(2) 0.252(3) 0.079(7) Uani 0.33 1 d PD B 3
H14G H 0.4596 0.7386 0.1915 0.119 Uiso 0.33 1 calc PR B 3
H14H H 0.4207 0.7863 0.2756 0.119 Uiso 0.33 1 calc PR B 3
H14I H 0.5163 0.7133 0.2917 0.119 Uiso 0.33 1 calc PR B 3
C15 C 0.7732(5) 0.8865(3) -0.1368(4) 0.0528(13) Uani 1 1 d . . .
C16 C 0.6368(5) 0.6783(3) 0.0225(3) 0.0562(14) Uani 1 1 d . . .
O3 O 0.4625(6) 0.9863(3) 0.2257(4) 0.1183(19) Uani 1 1 d D . .
H3H H 0.389(6) 1.005(4) 0.216(5) 0.142 Uiso 1 1 d D . .
C17 C 0.5249(10) 1.0256(8) 0.2997(7) 0.205(7) Uani 1 1 d D . .
H17A H 0.5044 0.9997 0.3551 0.246 Uiso 1 1 calc R . .
H17B H 0.4851 1.0770 0.2997 0.246 Uiso 1 1 calc R . .
C18 C 0.6716(13) 1.0325(6) 0.3027(6) 0.206(6) Uani 1 1 d D . .
H18A H 0.7074 1.0629 0.3550 0.309 Uiso 1 1 calc R . .
H18B H 0.6934 1.0573 0.2477 0.309 Uiso 1 1 calc R . .
H18C H 0.7129 0.9821 0.3073 0.309 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'
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'
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
N7 Co1 O2 174.90(17) . . ?
N7 Co1 N8 93.57(17) . . ?
O2 Co1 N8 90.50(16) . . ?
N7 Co1 O1 89.22(16) . . ?
O2 Co1 O1 87.74(14) . . ?
N8 Co1 O1 89.59(15) . . ?
N7 Co1 N3 85.93(16) . 3_675 ?
O2 Co1 N3 90.26(14) . 3_675 ?
N8 Co1 N3 175.29(16) . 3_675 ?
O1 Co1 N3 95.09(13) . 3_675 ?
N7 Co1 N1 94.57(16) . . ?
O2 Co1 N1 87.75(14) . . ?
N8 Co1 N1 99.91(15) . . ?
O1 Co1 N1 169.51(13) . . ?
N3 Co1 N1 75.48(13) 3_675 . ?
C10 O1 Co1 130.2(3) . . ?
C13 O2 Co1 127.8(3) . . ?
C13 O2 H2H 114(4) . . ?
Co1 O2 H2H 118(4) . . ?
C3 N1 C1 113.5(4) . . ?
C3 N1 Co1 115.6(3) . . ?
C1 N1 Co1 130.9(3) . . ?
C1 N2 C2 116.2(4) . . ?
C3 N3 C2 113.6(4) . . ?
C3 N3 Co1 116.9(3) . 3_675 ?
C2 N3 Co1 129.3(3) . 3_675 ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 N5 C4 129.5(4) . . ?
C1 N5 H5B 115.2 . . ?
C4 N5 H5B 115.2 . . ?
C10 N6 C12 121.7(5) . . ?
C10 N6 C11 120.7(5) . . ?
C12 N6 C11 117.6(5) . . ?
C15 N7 Co1 164.9(4) . . ?
C16 N8 Co1 157.9(4) . . ?
N5 C1 N2 119.7(4) . . ?
N5 C1 N1 115.8(4) . . ?
N2 C1 N1 124.5(4) . . ?
N4 C2 N2 117.8(5) . . ?
N4 C2 N3 118.3(5) . . ?
N2 C2 N3 123.9(4) . . ?
N3 C3 N1 128.3(4) . . ?
N3 C3 C3 115.1(5) . 3_675 ?
N1 C3 C3 116.6(5) . 3_675 ?
C9 C4 C5 119.4(5) . . ?
C9 C4 N5 124.4(4) . . ?
C5 C4 N5 116.2(4) . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C7 C6 C5 121.0(6) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C4 C9 C8 120.0(5) . . ?
C4 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
O1 C10 N6 124.6(5) . . ?
O1 C10 H10A 117.7 . . ?
N6 C10 H10A 117.7 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14B C13 C14A 15(3) . . ?
C14B C13 O2 107.8(16) . . ?
C14A C13 O2 121(2) . . ?
C14B C13 C14C 25(4) . . ?
C14A C13 C14C 22(3) . . ?
O2 C13 C14C 106.1(18) . . ?
C14B C13 H13A 120.2 . . ?
C14A C13 H13A 107.2 . . ?
O2 C13 H13A 107.2 . . ?
C14C C13 H13A 98.8 . . ?
C14B C13 H13B 107.0 . . ?
C14A C13 H13B 107.2 . . ?
O2 C13 H13B 107.2 . . ?
C14C C13 H13B 129.0 . . ?
H13A C13 H13B 106.8 . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C14C H14G 109.5 . . ?
C13 C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
C13 C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
N7 C15 S1 177.3(5) . . ?
N8 C16 S2 179.0(5) . . ?
C17 O3 H3H 104(6) . . ?
O3 C17 C18 114.4(9) . . ?
O3 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
O3 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 N7 2.056(5) . ?
Co1 O2 2.058(4) . ?
Co1 N8 2.071(4) . ?
Co1 O1 2.158(3) . ?
Co1 N3 2.180(4) 3_675 ?
Co1 N1 2.188(4) . ?
O1 C10 1.233(5) . ?
O2 C13 1.464(6) . ?
O2 H2H 0.78(4) . ?
N1 C3 1.323(5) . ?
N1 C1 1.368(5) . ?
N2 C1 1.329(5) . ?
N2 C2 1.343(6) . ?
N3 C3 1.319(5) . ?
N3 C2 1.375(6) . ?
N3 Co1 2.180(4) 3_675 ?
N4 C2 1.310(6) . ?
N4 H4A 0.8700 . ?
N4 H4B 0.8700 . ?
N5 C1 1.328(5) . ?
N5 C4 1.433(6) . ?
N5 H5B 0.8700 . ?
N6 C10 1.307(6) . ?
N6 C12 1.466(6) . ?
N6 C11 1.475(7) . ?
N7 C15 1.142(6) . ?
N8 C16 1.159(6) . ?
S1 C15 1.630(6) . ?
S2 C16 1.592(6) . ?
C3 C3 1.521(9) 3_675 ?
C4 C9 1.380(7) . ?
C4 C5 1.398(6) . ?
C5 C6 1.369(7) . ?
C5 H5A 0.9400 . ?
C6 C7 1.357(8) . ?
C6 H6A 0.9400 . ?
C7 C8 1.390(8) . ?
C7 H7A 0.9400 . ?
C8 C9 1.390(7) . ?
C8 H8A 0.9400 . ?
C9 H9A 0.9400 . ?
C10 H10A 0.9400 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14B 1.459(15) . ?
C13 C14A 1.461(15) . ?
C13 C14C 1.465(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C14B H14E 0.9700 . ?
C14B H14F 0.9700 . ?
C14C H14G 0.9700 . ?
C14C H14H 0.9700 . ?
C14C H14I 0.9700 . ?
O3 C17 1.374(8) . ?
O3 H3H 0.79(5) . ?
C17 C18 1.439(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
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
O2 H2H O3 0.78(4) 1.90(5) 2.663(6) 165(6) .
O3 H3H S1 0.79(5) 2.53(5) 3.296(5) 164(7) 3_675
N4 H4A S1 0.87 2.55 3.405(5) 167.6 1_455
N5 H5B N8 0.87 2.07 2.930(6) 168.5 .
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
N7 Co1 O1 C10 -88.2(4) . . . . ?
O2 Co1 O1 C10 95.9(4) . . . . ?
N8 Co1 O1 C10 5.4(4) . . . . ?
N3 Co1 O1 C10 -174.0(4) 3_675 . . . ?
N1 Co1 O1 C10 160.5(7) . . . . ?
N7 Co1 O2 C13 -96.8(17) . . . . ?
N8 Co1 O2 C13 46.2(4) . . . . ?
O1 Co1 O2 C13 -43.4(4) . . . . ?
N3 Co1 O2 C13 -138.4(4) 3_675 . . . ?
N1 Co1 O2 C13 146.1(4) . . . . ?
N7 Co1 N1 C3 -80.1(3) . . . . ?
O2 Co1 N1 C3 95.3(3) . . . . ?
N8 Co1 N1 C3 -174.6(3) . . . . ?
O1 Co1 N1 C3 30.7(9) . . . . ?
N3 Co1 N1 C3 4.4(3) 3_675 . . . ?
N7 Co1 N1 C1 98.4(4) . . . . ?
O2 Co1 N1 C1 -86.1(4) . . . . ?
N8 Co1 N1 C1 4.0(4) . . . . ?
O1 Co1 N1 C1 -150.7(6) . . . . ?
N3 Co1 N1 C1 -177.0(4) 3_675 . . . ?
O2 Co1 N7 C15 -51(3) . . . . ?
N8 Co1 N7 C15 166.4(16) . . . . ?
O1 Co1 N7 C15 -104.1(17) . . . . ?
N3 Co1 N7 C15 -8.9(16) 3_675 . . . ?
N1 Co1 N7 C15 66.1(17) . . . . ?
N7 Co1 N8 C16 47.3(11) . . . . ?
O2 Co1 N8 C16 -129.7(11) . . . . ?
O1 Co1 N8 C16 -41.9(11) . . . . ?
N3 Co1 N8 C16 131.0(18) 3_675 . . . ?
N1 Co1 N8 C16 142.5(11) . . . . ?
C4 N5 C1 N2 -2.2(7) . . . . ?
C4 N5 C1 N1 178.8(4) . . . . ?
C2 N2 C1 N5 -180.0(4) . . . . ?
C2 N2 C1 N1 -1.0(7) . . . . ?
C3 N1 C1 N5 -178.4(4) . . . . ?
Co1 N1 C1 N5 3.0(6) . . . . ?
C3 N1 C1 N2 2.6(6) . . . . ?
Co1 N1 C1 N2 -176.0(3) . . . . ?
C1 N2 C2 N4 179.4(5) . . . . ?
C1 N2 C2 N3 -0.8(7) . . . . ?
C3 N3 C2 N4 -179.4(5) . . . . ?
Co1 N3 C2 N4 6.4(7) 3_675 . . . ?
C3 N3 C2 N2 0.9(7) . . . . ?
Co1 N3 C2 N2 -173.3(4) 3_675 . . . ?
C2 N3 C3 N1 1.0(7) . . . . ?
Co1 N3 C3 N1 176.0(4) 3_675 . . . ?
C2 N3 C3 C3 -178.8(5) . . . 3_675 ?
Co1 N3 C3 C3 -3.8(6) 3_675 . . 3_675 ?
C1 N1 C3 N3 -2.7(7) . . . . ?
Co1 N1 C3 N3 176.2(4) . . . . ?
C1 N1 C3 C3 177.2(5) . . . 3_675 ?
Co1 N1 C3 C3 -4.0(6) . . . 3_675 ?
C1 N5 C4 C9 -16.2(8) . . . . ?
C1 N5 C4 C5 166.1(5) . . . . ?
C9 C4 C5 C6 -0.4(8) . . . . ?
N5 C4 C5 C6 177.4(5) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C5 C6 C7 C8 -1.0(10) . . . . ?
C6 C7 C8 C9 2.1(9) . . . . ?
C5 C4 C9 C8 1.6(8) . . . . ?
N5 C4 C9 C8 -176.1(5) . . . . ?
C7 C8 C9 C4 -2.5(8) . . . . ?
Co1 O1 C10 N6 169.2(4) . . . . ?
C12 N6 C10 O1 -179.5(5) . . . . ?
C11 N6 C10 O1 -2.3(8) . . . . ?
Co1 O2 C13 C14B -133(3) . . . . ?
Co1 O2 C13 C14A -125(3) . . . . ?
Co1 O2 C13 C14C -107.3(19) . . . . ?
Co1 N7 C15 S1 -59(12) . . . . ?
Co1 N8 C16 S2 -21(31) . . . . ?
