#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:23:11 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171106 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036262.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_7036262
loop_
_publ_author_name
'Shi, Zhenzhen'
'Pan, Zhaorui'
'Zhang, Chuanlei'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, structures, and properties of six cobalt(ii) complexes based
 on a tripodal tris(4-(1H-1,2,4-triazol-1-yl)phenyl)amine ligand.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16854
_journal_page_last               16864
_journal_paper_doi               10.1039/c5dt02774h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C31 H26 Co N11 O7'
_chemical_formula_sum            'C31 H26 Co N11 O7'
_chemical_formula_weight         723.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-15 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.6457(12)
_cell_length_b                   12.5440(5)
_cell_length_c                   21.6016(9)
_cell_measurement_reflns_used    7814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.51
_cell_volume                     7557.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20818
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.460
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       clock
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1242P)²+8.8676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5571
_reflns_number_total             6658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02774h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7036260--7036265.cif.'
_cod_database_code               7036262
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.914
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.17737(12) 0.4481(3) 0.32255(16) 0.0450(8) Uani 1 1 d . . .
H1 H 0.2045 0.4217 0.3505 0.054 Uiso 1 1 calc R U .
C2 C 0.12864(12) 0.5558(3) 0.26967(17) 0.0460(8) Uani 1 1 d . . .
H2 H 0.1135 0.6176 0.2516 0.055 Uiso 1 1 calc R U .
C3 C -0.15485(11) -0.1273(2) 0.14047(15) 0.0390(7) Uani 1 1 d . . .
H3 H -0.1674 -0.0834 0.1673 0.047 Uiso 1 1 calc R U .
C4 C -0.13924(14) -0.2574(3) 0.08852(19) 0.0552(9) Uani 1 1 d . . .
H4 H -0.1395 -0.3262 0.0723 0.066 Uiso 1 1 calc R U .
C5 C -0.19716(18) 0.6697(4) -0.1741(2) 0.0884(18) Uani 1 1 d . . .
H5 H -0.1998 0.6950 -0.2152 0.106 Uiso 1 1 calc R U .
C6 C -0.21212(11) 0.6433(3) -0.08618(14) 0.0395(7) Uani 1 1 d . . .
H6 H -0.2264 0.6429 -0.0516 0.047 Uiso 1 1 calc R U .
C7 C 0.06892(10) 0.4230(2) 0.21416(14) 0.0374(7) Uani 1 1 d . . .
C8 C 0.03212(12) 0.4935(3) 0.19156(18) 0.0503(8) Uani 1 1 d . . .
H8 H 0.0348 0.5640 0.2052 0.060 Uiso 1 1 calc R U .
C9 C -0.00849(12) 0.4601(3) 0.14887(19) 0.0507(9) Uani 1 1 d . . .
H9 H -0.0328 0.5086 0.1331 0.061 Uiso 1 1 calc R U .
C10 C -0.01354(11) 0.3538(3) 0.12889(16) 0.0416(7) Uani 1 1 d . . .
C11 C 0.02392(12) 0.2841(3) 0.15175(17) 0.0466(8) Uani 1 1 d . . .
H11 H 0.0213 0.2133 0.1386 0.056 Uiso 1 1 calc R U .
C12 C 0.06522(12) 0.3182(2) 0.19393(16) 0.0420(7) Uani 1 1 d . . .
H12 H 0.0903 0.2708 0.2085 0.050 Uiso 1 1 calc R U .
C13 C -0.10510(11) 0.0078(2) 0.10235(16) 0.0399(7) Uani 1 1 d . . .
C14 C -0.09297(14) 0.0708(3) 0.15569(17) 0.0545(9) Uani 1 1 d . . .
H14 H -0.0958 0.0447 0.1950 0.065 Uiso 1 1 calc R U .
C15 C -0.07650(15) 0.1734(3) 0.15044(18) 0.0552(9) Uani 1 1 d . . .
H15 H -0.0684 0.2166 0.1863 0.066 Uiso 1 1 calc R U .
C16 C -0.07216(11) 0.2116(3) 0.09247(16) 0.0424(7) Uani 1 1 d . . .
C17 C -0.08467(13) 0.1480(3) 0.03897(17) 0.0502(8) Uani 1 1 d . . .
H17 H -0.0816 0.1739 -0.0002 0.060 Uiso 1 1 calc R U .
C18 C -0.10166(13) 0.0461(3) 0.04368(16) 0.0487(8) Uani 1 1 d . . .
H18 H -0.1107 0.0036 0.0076 0.058 Uiso 1 1 calc R U .
C19 C -0.08502(11) 0.3872(3) 0.04284(16) 0.0445(8) Uani 1 1 d . . .
C20 C -0.13299(12) 0.3960(3) 0.04140(16) 0.0449(8) Uani 1 1 d . . .
H20 H -0.1460 0.3568 0.0699 0.054 Uiso 1 1 calc R U .
C21 C -0.16230(12) 0.4626(3) -0.00187(16) 0.0444(7) Uani 1 1 d . . .
H21 H -0.1948 0.4679 -0.0026 0.053 Uiso 1 1 calc R U .
C22 C -0.14298(11) 0.5204(3) -0.04352(15) 0.0409(7) Uani 1 1 d . . .
C23 C -0.09532(13) 0.5130(4) -0.0426(2) 0.0705(13) Uani 1 1 d . . .
H23 H -0.0825 0.5528 -0.0711 0.085 Uiso 1 1 calc R U .
C24 C -0.06626(13) 0.4470(4) 0.0002(2) 0.0742(14) Uani 1 1 d . . .
H24 H -0.0338 0.4423 0.0007 0.089 Uiso 1 1 calc R U .
C25 C 0.22478(12) 0.6987(2) 0.22225(14) 0.0395(7) Uani 1 1 d . . .
C26 C 0.23224(12) 0.7132(3) 0.15632(14) 0.0387(7) Uani 1 1 d . . .
C27 C 0.20353(13) 0.7808(3) 0.11428(15) 0.0474(8) Uani 1 1 d . . .
H27 H 0.1788 0.8167 0.1267 0.057 Uiso 1 1 calc R U .
C28 C 0.21074(13) 0.7965(3) 0.05360(15) 0.0457(8) Uani 1 1 d . . .
H28 H 0.1911 0.8438 0.0263 0.055 Uiso 1 1 calc R U .
C29 C 0.24668(11) 0.7430(3) 0.03296(13) 0.0380(7) Uani 1 1 d . . .
C30 C 0.27608(14) 0.6773(3) 0.07654(17) 0.0562(10) Uani 1 1 d . . .
H30 H 0.3015 0.6426 0.0649 0.067 Uiso 1 1 calc R U .
C31 C 0.26868(14) 0.6621(3) 0.13678(16) 0.0536(9) Uani 1 1 d . . .
H31 H 0.2888 0.6164 0.1647 0.064 Uiso 1 1 calc R U .
Co1 Co 0.21807(2) 0.68328(3) 0.33777(2) 0.03079(17) Uani 1 1 d . U .
N1 N 0.17036(9) 0.5528(2) 0.31125(12) 0.0388(6) Uani 1 1 d . . .
N2 N 0.11154(9) 0.45772(19) 0.25753(12) 0.0364(6) Uani 1 1 d . . .
N3 N 0.14329(10) 0.3860(2) 0.29150(14) 0.0499(7) Uani 1 1 d . . .
N4 N -0.16548(9) -0.2291(2) 0.12997(12) 0.0385(6) Uani 1 1 d . . .
N5 N -0.12368(9) -0.0967(2) 0.10716(13) 0.0395(6) Uani 1 1 d . . .
N6 N -0.11310(13) -0.1803(2) 0.07256(18) 0.0582(9) Uani 1 1 d . . .
N7 N -0.22788(10) 0.6983(2) -0.13866(13) 0.0433(6) Uani 1 1 d . . .
N8 N -0.16312(15) 0.6038(4) -0.14692(18) 0.0929(15) Uani 1 1 d . . .
N9 N -0.17299(10) 0.5882(2) -0.08911(12) 0.0437(6) Uani 1 1 d . . .
N10 N -0.05528(10) 0.3176(2) 0.08662(16) 0.0530(8) Uani 1 1 d . . .
N11 N 0.27356(11) 0.5802(2) 0.44624(13) 0.0493(7) Uani 1 1 d . . .
O1 O 0.24990(9) 0.63271(18) 0.25978(10) 0.0459(5) Uani 1 1 d . . .
O2 O 0.19471(9) 0.75593(19) 0.24154(10) 0.0469(5) Uani 1 1 d . . .
O3 O 0.23461(10) 0.6275(2) 0.43393(13) 0.068 Uani 1 1 d . U .
O4 O 0.2904(2) 0.5636(3) 0.4007(2) 0.1282(18) Uani 1 1 d . . .
O5 O 0.29002(12) 0.5507(3) 0.50014(14) 0.0795(9) Uani 1 1 d . . .
O1W O 0.32300(14) 0.4806(3) 0.26313(16) 0.0894(11) Uani 1 1 d . . .
H1WA H 0.3011 0.5268 0.2620 0.134 Uiso 1 1 d R U .
H1WB H 0.3136 0.4206 0.2740 0.134 Uiso 1 1 d R U .
O2W O 0.0176(9) 0.811(2) 0.4688(16) 0.274(15) Uani 0.3 1 d . U P
H2WA H 0.0152 0.7974 0.5064 0.411 Uiso 0.3 1 d R U P
H2WB H 0.0157 0.8782 0.4627 0.411 Uiso 0.3 1 d R U P
O3W O 0.3906(6) 0.5689(17) 0.3666(11) 0.178(9) Uani 0.3 1 d . U P
H3WA H 0.3875 0.5508 0.3280 0.267 Uiso 0.3 1 d R U P
H3WB H 0.4020 0.6316 0.3721 0.267 Uiso 0.3 1 d R U P
O4W O 0.0508(6) 0.7490(13) 0.2584(11) 0.261(11) Uani 0.4 1 d . U P
H4WA H 0.0704 0.7900 0.2828 0.392 Uiso 0.4 1 d R U P
H4WB H 0.0446 0.7740 0.2208 0.392 Uiso 0.4 1 d R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N3 C1 N1 115.2(3) . .
N3 C1 H1 122.4 . .
N1 C1 H1 122.4 . .
N1 C2 N2 110.1(3) . .
N1 C2 H2 125.0 . .
N2 C2 H2 125.0 . .
N4 C3 N5 110.1(3) . .
N4 C3 H3 124.9 . .
N5 C3 H3 124.9 . .
N6 C4 N4 114.7(3) . .
N6 C4 H4 122.6 . .
N4 C4 H4 122.6 . .
N8 C5 N7 115.6(4) . .
N8 C5 H5 122.2 . .
N7 C5 H5 122.2 . .
N7 C6 N9 111.0(3) . .
N7 C6 H6 124.5 . .
N9 C6 H6 124.5 . .
C8 C7 C12 120.1(3) . .
C8 C7 N2 120.5(3) . .
C12 C7 N2 119.4(3) . .
C9 C8 C7 120.2(3) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C10 120.7(3) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 118.3(3) . .
C11 C10 N10 120.2(3) . .
C9 C10 N10 121.5(3) . .
C12 C11 C10 121.0(3) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C7 C12 C11 119.6(3) . .
C7 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C18 120.8(3) . .
C14 C13 N5 119.6(3) . .
C18 C13 N5 119.5(3) . .
C13 C14 C15 119.4(3) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.1(3) . .
C15 C16 N10 120.5(3) . .
C17 C16 N10 119.4(3) . .
C16 C17 C18 120.1(3) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C13 C18 C17 119.4(3) . .
C13 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C20 C19 C24 118.6(3) . .
C20 C19 N10 120.7(3) . .
C24 C19 N10 120.7(3) . .
C19 C20 C21 120.9(3) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C22 C21 C20 119.3(3) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C21 120.6(3) . .
C23 C22 N9 119.5(3) . .
C21 C22 N9 119.9(3) . .
C22 C23 C24 120.1(3) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C19 120.4(3) . .
C23 C24 H24 119.8 . .
C19 C24 H24 119.8 . .
O1 C25 O2 119.5(3) . .
O1 C25 C26 120.4(3) . .
O2 C25 C26 120.0(3) . .
C31 C26 C27 118.0(3) . .
C31 C26 C25 121.3(3) . .
C27 C26 C25 120.7(3) . .
C26 C27 C28 121.2(3) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C27 C28 C29 121.1(3) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C30 C29 C28 116.8(3) . .
C30 C29 C29 122.0(4) . 7_565
C28 C29 C29 121.1(4) . 7_565
C31 C30 C29 121.6(3) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C26 C31 C30 121.2(3) . .
C26 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
N4 Co1 N7 95.33(11) 2_565 8_566
N4 Co1 N1 91.52(10) 2_565 .
N7 Co1 N1 173.12(10) 8_566 .
N4 Co1 O3 82.32(11) 2_565 .
N7 Co1 O3 90.48(11) 8_566 .
N1 Co1 O3 89.77(11) . .
N4 Co1 O1 149.54(10) 2_565 .
N7 Co1 O1 88.76(10) 8_566 .
N1 Co1 O1 85.67(9) . .
O3 Co1 O1 127.91(11) . .
N4 Co1 O2 90.57(9) 2_565 .
N7 Co1 O2 89.13(10) 8_566 .
N1 Co1 O2 91.47(10) . .
O3 Co1 O2 172.82(11) . .
O1 Co1 O2 59.25(8) . .
C2 N1 C1 103.1(3) . .
C2 N1 Co1 126.0(2) . .
C1 N1 Co1 130.1(2) . .
C2 N2 N3 109.5(3) . .
C2 N2 C7 129.4(3) . .
N3 N2 C7 121.1(2) . .
C1 N3 N2 102.1(3) . .
C3 N4 C4 103.2(3) . .
C3 N4 Co1 127.0(2) . 2_545
C4 N4 Co1 129.3(2) . 2_545
C3 N5 N6 109.7(2) . .
C3 N5 C13 127.9(3) . .
N6 N5 C13 122.3(2) . .
C4 N6 N5 102.2(3) . .
C6 N7 C5 102.2(3) . .
C6 N7 Co1 131.4(2) . 8_465
C5 N7 Co1 126.1(2) . 8_465
C5 N8 N9 102.3(3) . .
C6 N9 N8 108.9(3) . .
C6 N9 C22 131.0(3) . .
N8 N9 C22 120.1(3) . .
C10 N10 C19 121.8(2) . .
C10 N10 C16 119.9(3) . .
C19 N10 C16 117.8(3) . .
O4 N11 O5 126.2(4) . .
O4 N11 O3 114.5(4) . .
O5 N11 O3 119.2(3) . .
C25 O1 Co1 91.59(19) . .
C25 O2 Co1 89.60(19) . .
N11 O3 Co1 110.8(2) . .
H1WA O1W H1WB 109.4 . .
H2WA O2W H2WB 109.5 . .
H3WA O3W H3WB 109.5 . .
H4WA O4W H4WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.308(4) .
C1 N1 1.343(4) .
C1 H1 0.9300 .
C2 N1 1.321(4) .
C2 N2 1.328(4) .
C2 H2 0.9300 .
C3 N4 1.320(4) .
C3 N5 1.325(4) .
C3 H3 0.9300 .
C4 N6 1.317(4) .
C4 N4 1.342(4) .
C4 H4 0.9300 .
C5 N8 1.310(5) .
C5 N7 1.340(5) .
C5 H5 0.9300 .
C6 N7 1.316(4) .
C6 N9 1.330(4) .
C6 H6 0.9300 .
C7 C8 1.378(5) .
C7 C12 1.382(4) .
C7 N2 1.427(4) .
C8 C9 1.375(5) .
C8 H8 0.9300 .
C9 C10 1.398(5) .
C9 H9 0.9300 .
C10 C11 1.385(5) .
C10 N10 1.404(4) .
C11 C12 1.386(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.375(5) .
C13 C18 1.380(5) .
C13 N5 1.427(4) .
C14 C15 1.385(5) .
C14 H14 0.9300 .
C15 C16 1.373(5) .
C15 H15 0.9300 .
C16 C17 1.383(5) .
C16 N10 1.430(4) .
C17 C18 1.380(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.372(5) .
C19 C24 1.387(5) .
C19 N10 1.419(4) .
C20 C21 1.385(5) .
C20 H20 0.9300 .
C21 C22 1.367(5) .
C21 H21 0.9300 .
C22 C23 1.364(5) .
C22 N9 1.430(4) .
C23 C24 1.373(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O1 1.262(4) .
C25 O2 1.263(4) .
C25 C26 1.499(4) .
C26 C31 1.371(5) .
C26 C27 1.370(5) .
C27 C28 1.387(5) .
C27 H27 0.9300 .
C28 C29 1.385(5) .
C28 H28 0.9300 .
C29 C30 1.383(5) .
C29 C29 1.489(6) 7_565
C30 C31 1.379(5) .
C30 H30 0.9300 .
C31 H31 0.9300 .
Co1 N4 2.108(2) 2_565
Co1 N7 2.122(3) 8_566
Co1 N1 2.125(2) .
Co1 O3 2.140(2) .
Co1 O1 2.185(2) .
Co1 O2 2.228(2) .
N2 N3 1.367(4) .
N4 Co1 2.108(2) 2_545
N5 N6 1.361(4) .
N7 Co1 2.122(3) 8_465
N8 N9 1.356(4) .
N11 O4 1.209(4) .
N11 O5 1.210(4) .
N11 O3 1.238(4) .
O1W H1WA 0.8501 .
O1W H1WB 0.8502 .
O2W H2WA 0.8499 .
O2W H2WB 0.8500 .
O3W H3WA 0.8499 .
O3W H3WB 0.8499 .
O4W H4WA 0.8501 .
O4W H4WB 0.8499 .
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_4
C12 C7 C8 C9 0.1(5) . .
N2 C7 C8 C9 178.8(3) . .
C7 C8 C9 C10 1.5(6) . .
C8 C9 C10 C11 -1.9(6) . .
C8 C9 C10 N10 178.3(4) . .
C9 C10 C11 C12 0.7(5) . .
N10 C10 C11 C12 -179.4(3) . .
C8 C7 C12 C11 -1.2(5) . .
N2 C7 C12 C11 -179.9(3) . .
C10 C11 C12 C7 0.8(5) . .
C18 C13 C14 C15 -0.9(6) . .
N5 C13 C14 C15 -177.8(3) . .
C13 C14 C15 C16 -0.3(6) . .
C14 C15 C16 C17 0.6(6) . .
C14 C15 C16 N10 179.9(4) . .
C15 C16 C17 C18 0.2(6) . .
N10 C16 C17 C18 -179.1(3) . .
C14 C13 C18 C17 1.7(5) . .
N5 C13 C18 C17 178.6(3) . .
C16 C17 C18 C13 -1.3(6) . .
C24 C19 C20 C21 0.4(6) . .
N10 C19 C20 C21 -179.0(3) . .
C19 C20 C21 C22 -0.2(5) . .
C20 C21 C22 C23 -0.1(6) . .
C20 C21 C22 N9 179.1(3) . .
C21 C22 C23 C24 0.2(7) . .
N9 C22 C23 C24 -179.0(4) . .
C22 C23 C24 C19 0.1(8) . .
C20 C19 C24 C23 -0.4(7) . .
N10 C19 C24 C23 179.1(4) . .
O1 C25 C26 C31 -5.2(5) . .
O2 C25 C26 C31 171.6(3) . .
O1 C25 C26 C27 176.7(3) . .
O2 C25 C26 C27 -6.4(5) . .
C31 C26 C27 C28 0.5(5) . .
C25 C26 C27 C28 178.7(3) . .
C26 C27 C28 C29 1.2(6) . .
C27 C28 C29 C30 -2.8(5) . .
C27 C28 C29 C29 177.8(4) . 7_565
C28 C29 C30 C31 2.8(6) . .
C29 C29 C30 C31 -177.8(4) 7_565 .
C27 C26 C31 C30 -0.5(6) . .
C25 C26 C31 C30 -178.7(4) . .
C29 C30 C31 C26 -1.2(7) . .
N2 C2 N1 C1 0.7(4) . .
N2 C2 N1 Co1 170.8(2) . .
N3 C1 N1 C2 -0.2(4) . .
N3 C1 N1 Co1 -169.8(2) . .
N1 C2 N2 N3 -0.9(4) . .
N1 C2 N2 C7 -177.3(3) . .
C8 C7 N2 C2 -19.2(5) . .
C12 C7 N2 C2 159.5(3) . .
C8 C7 N2 N3 164.8(3) . .
C12 C7 N2 N3 -16.5(4) . .
N1 C1 N3 N2 -0.3(4) . .
C2 N2 N3 C1 0.7(4) . .
C7 N2 N3 C1 177.4(3) . .
N5 C3 N4 C4 -0.3(4) . .
N5 C3 N4 Co1 -173.2(2) . 2_545
N6 C4 N4 C3 0.0(5) . .
N6 C4 N4 Co1 172.6(3) . 2_545
N4 C3 N5 N6 0.5(4) . .
N4 C3 N5 C13 176.3(3) . .
C14 C13 N5 C3 40.8(5) . .
C18 C13 N5 C3 -136.2(4) . .
C14 C13 N5 N6 -143.9(4) . .
C18 C13 N5 N6 39.2(5) . .
N4 C4 N6 N5 0.3(5) . .
C3 N5 N6 C4 -0.5(4) . .
C13 N5 N6 C4 -176.5(3) . .
N9 C6 N7 C5 2.4(5) . .
N9 C6 N7 Co1 -171.0(2) . 8_465
N8 C5 N7 C6 -1.7(6) . .
N8 C5 N7 Co1 172.2(4) . 8_465
N7 C5 N8 N9 0.3(7) . .
N7 C6 N9 N8 -2.3(5) . .
N7 C6 N9 C22 178.1(3) . .
C5 N8 N9 C6 1.2(6) . .
C5 N8 N9 C22 -179.2(4) . .
C23 C22 N9 C6 -149.0(4) . .
C21 C22 N9 C6 31.9(5) . .
C23 C22 N9 N8 31.5(6) . .
C21 C22 N9 N8 -147.6(4) . .
C11 C10 N10 C19 -153.8(4) . .
C9 C10 N10 C19 26.0(6) . .
C11 C10 N10 C16 34.3(5) . .
C9 C10 N10 C16 -145.9(4) . .
C20 C19 N10 C10 -125.0(4) . .
C24 C19 N10 C10 55.5(6) . .
C20 C19 N10 C16 47.0(5) . .
C24 C19 N10 C16 -132.4(4) . .
C15 C16 N10 C10 48.7(5) . .
C17 C16 N10 C10 -132.0(4) . .
C15 C16 N10 C19 -123.5(4) . .
C17 C16 N10 C19 55.8(5) . .
O2 C25 O1 Co1 -2.2(3) . .
C26 C25 O1 Co1 174.7(3) . .
O1 C25 O2 Co1 2.1(3) . .
C26 C25 O2 Co1 -174.7(3) . .
O4 N11 O3 Co1 -9.1(4) . .
O5 N11 O3 Co1 174.3(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.131 0.250 174 36 ' '
2 0.000 0.130 0.750 174 34 ' '
3 0.500 0.369 0.250 174 36 ' '
4 0.500 0.630 0.750 174 34 ' '
