#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:23:11 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171106 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036265.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_7036265
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         'C33 H28 Co N10 O6'
_chemical_formula_sum            'C33 H28 Co N10 O6'
_chemical_formula_weight         719.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                96.827(2)
_cell_angle_beta                 93.185(2)
_cell_angle_gamma                105.541(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1017(4)
_cell_length_b                   11.4199(5)
_cell_length_c                   15.8007(7)
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.37
_cell_volume                     1736.39(13)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9912
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.869
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       clock
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
;
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0666
_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)+(0.1438P)²+0.2380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4991
_reflns_number_total             6059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02774h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7036260--7036265.cif.'
_cod_database_code               7036265
_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   0.865
_shelx_estimated_absorpt_t_max   0.907
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7535(5) 0.3824(4) 0.8789(3) 0.0510(10) Uani 1 1 d . . . . .
C2 C 0.7043(5) 0.3638(4) 0.7936(3) 0.0506(10) Uani 1 1 d . . . . .
H2 H 0.6900 0.4295 0.7685 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6760(4) 0.2503(4) 0.7448(3) 0.0480(9) Uani 1 1 d . . . . .
H3 H 0.6421 0.2394 0.6876 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6985(5) 0.1532(4) 0.7817(3) 0.0491(10) Uani 1 1 d . . . . .
C5 C 0.7502(6) 0.1694(4) 0.8663(3) 0.0694(14) Uani 1 1 d . . . . .
H5 H 0.7678 0.1041 0.8904 0.083 Uiso 1 1 calc R U . . .
C6 C 0.7756(6) 0.2833(5) 0.9148(3) 0.0713(15) Uani 1 1 d . . . . .
H6 H 0.8080 0.2937 0.9722 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6676(4) 0.0083(3) 0.6473(2) 0.0421(8) Uani 1 1 d . . . . .
H7 H 0.6856 0.0659 0.6095 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6159(7) -0.1542(4) 0.6997(3) 0.0785(17) Uani 1 1 d . . . . .
H8 H 0.5919 -0.2377 0.7038 0.094 Uiso 1 1 calc R U . . .
C9 C 0.7396(5) 0.5214(3) 1.0092(2) 0.0474(10) Uani 1 1 d . . . . .
C10 C 0.6321(5) 0.4353(4) 1.0370(3) 0.0620(12) Uani 1 1 d . . . . .
H10 H 0.5876 0.3635 1.0008 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5905(5) 0.4556(4) 1.1183(3) 0.0529(10) Uani 1 1 d . . . . .
H11 H 0.5180 0.3974 1.1362 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6551(4) 0.5600(3) 1.1723(2) 0.0404(8) Uani 1 1 d . . . . .
C13 C 0.7626(5) 0.6475(4) 1.1453(3) 0.0567(11) Uani 1 1 d . . . . .
H13 H 0.8063 0.7196 1.1815 0.068 Uiso 1 1 calc R U . . .
C14 C 0.8036(5) 0.6273(4) 1.0655(3) 0.0588(12) Uani 1 1 d . . . . .
H14 H 0.8763 0.6859 1.0482 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6474(4) 0.6812(3) 1.3141(2) 0.0414(8) Uani 1 1 d . . . . .
H15 H 0.7078 0.7553 1.3057 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5100(4) 0.5416(3) 1.3663(2) 0.0390(8) Uani 1 1 d . . . . .
H16 H 0.4542 0.5009 1.4046 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8656(5) 0.6002(4) 0.8902(2) 0.0498(10) Uani 1 1 d . . . . .
C18 C 0.8215(7) 0.7005(6) 0.8778(5) 0.0904(19) Uani 1 1 d . . . . .
H18 H 0.7355 0.7061 0.8929 0.108 Uiso 1 1 calc R U . . .
C19 C 0.9084(12) 0.7936(7) 0.8419(6) 0.139(4) Uani 1 1 d . . . . .
H19 H 0.8814 0.8634 0.8334 0.167 Uiso 1 1 calc R U . . .
C20 C 1.0338(11) 0.7832(8) 0.8191(5) 0.133(4) Uani 1 1 d . . . . .
C21 C 1.0775(9) 0.6888(7) 0.8324(6) 0.131(4) Uani 1 1 d . . . . .
H21 H 1.1645 0.6853 0.8181 0.157 Uiso 1 1 calc R U . . .
C22 C 0.9959(6) 0.5967(5) 0.8670(3) 0.0738(14) Uani 1 1 d . . . . .
H22 H 1.0270 0.5291 0.8756 0.089 Uiso 1 1 calc R U . . .
C25 C 0.9540(3) -0.3270(3) 0.5659(2) 0.0329(7) Uani 1 1 d . . . . .
C26 C 1.0835(3) -0.2687(3) 0.5422(2) 0.0340(7) Uani 1 1 d . . . . .
H26 H 1.0963 -0.1979 0.5165 0.041 Uiso 1 1 calc R U . . .
C27 C 1.1935(3) -0.3172(3) 0.5573(2) 0.0325(7) Uani 1 1 d . . . . .
C28 C 1.1738(4) -0.4209(3) 0.5981(2) 0.0364(8) Uani 1 1 d . . . . .
H28 H 1.2480 -0.4525 0.6088 0.044 Uiso 1 1 calc R U . . .
C29 C 1.0451(4) -0.4788(3) 0.6234(2) 0.0370(8) Uani 1 1 d . . . . .
C30 C 0.9366(4) -0.4300(3) 0.6068(2) 0.0379(8) Uani 1 1 d . . . . .
H30 H 0.8502 -0.4671 0.6235 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8311(3) -0.2821(3) 0.5434(2) 0.0363(8) Uani 1 1 d . . . . .
C32 C 1.3313(3) -0.2593(3) 0.5267(2) 0.0327(7) Uani 1 1 d . . . . .
C33 C 1.0257(4) -0.5924(4) 0.6662(3) 0.0492(10) Uani 1 1 d . . . . .
H33A H 1.0700 -0.5706 0.7234 0.074 Uiso 1 1 calc R U . . .
H33B H 1.0656 -0.6492 0.6343 0.074 Uiso 1 1 calc R U . . .
H33C H 0.9289 -0.6299 0.6681 0.074 Uiso 1 1 calc R U . . .
Co1 Co 0.61273(4) -0.22080(4) 0.50340(3) 0.0308(2) Uani 1 1 d . . . . .
N1 N 0.7825(5) 0.5015(3) 0.9264(2) 0.0637(11) Uani 1 1 d . . . . .
N2 N 0.6703(4) 0.0356(3) 0.7314(2) 0.0508(9) Uani 1 1 d . . . . .
N3 N 0.6325(6) -0.0713(4) 0.7656(3) 0.0850(16) Uani 1 1 d . . . . .
N4 N 0.6361(3) -0.1106(3) 0.62470(19) 0.0406(7) Uani 1 1 d . . . . .
N5 N 0.6111(3) 0.5805(3) 1.25658(19) 0.0383(7) Uani 1 1 d . . . . .
N6 N 0.5226(3) 0.4888(3) 1.2898(2) 0.0416(7) Uani 1 1 d . . . . .
N7 N 0.5857(3) 0.6614(3) 1.38454(19) 0.0379(7) Uani 1 1 d . . . . .
N8 N 1.1510(11) 0.8801(11) 0.7959(8) 0.143(3) Uani 0.682(7) 1 d D . P A 1
N9 N 1.1229(11) 0.9387(12) 0.7315(9) 0.143(3) Uani 0.682(7) 1 d D . P A 1
C23 C 1.2472(13) 1.0214(13) 0.7198(10) 0.143(3) Uani 0.682(7) 1 d D . P A 1
H23A H 1.2638 1.0723 0.6775 0.171 Uiso 0.682(7) 1 calc R U P A 1
N10 N 1.3323(11) 1.0132(11) 0.7782(8) 0.143(3) Uani 0.682(7) 1 d D . P A 1
C24 C 1.2745(13) 0.9215(12) 0.8285(9) 0.143(3) Uani 0.682(7) 1 d D . P A 1
H24A H 1.3169 0.8974 0.8746 0.171 Uiso 0.682(7) 1 calc R U P A 1
N8' N 1.0362(12) 0.8923(11) 0.7520(8) 0.062(2) Uani 0.318(7) 1 d D . P A 2
N9' N 1.1751(13) 0.9295(13) 0.7279(9) 0.062(2) Uani 0.318(7) 1 d D . P A 2
C23' C 1.1631(15) 1.0192(13) 0.6780(9) 0.062(2) Uani 0.318(7) 1 d D . P A 2
H23B H 1.2319 1.0586 0.6461 0.074 Uiso 0.318(7) 1 calc R U P A 2
N10' N 1.0393(12) 1.0418(11) 0.6819(8) 0.062(2) Uani 0.318(7) 1 d D . P A 2
C24' C 0.9585(14) 0.9603(12) 0.7219(9) 0.062(2) Uani 0.318(7) 1 d D . P A 2
H24B H 0.8655 0.9513 0.7283 0.074 Uiso 0.318(7) 1 calc R U P A 2
O1 O 0.8434(3) -0.1931(3) 0.50155(19) 0.0473(7) Uani 1 1 d . . . . .
O2 O 0.7148(2) -0.3361(2) 0.56454(17) 0.0423(6) Uani 1 1 d . . . . .
O3 O 1.3502(3) -0.1600(3) 0.4979(2) 0.0521(7) Uani 1 1 d . . . . .
O4 O 1.4224(2) -0.3159(2) 0.53159(18) 0.0416(6) Uani 1 1 d . . . . .
O5 O 0.6352(3) -0.0725(3) 0.43533(18) 0.0515(7) Uani 1 1 d . . . . .
H5A H 0.5571 -0.0594 0.4258 0.077 Uiso 1 1 d R U . . .
H5B H 0.6903 -0.0092 0.4645 0.077 Uiso 1 1 d R U . . .
O6 O 0.0289(8) 0.9489(7) 0.4015(5) 0.173(3) Uani 1 1 d . . . . .
H6A H -0.0534 0.9075 0.3843 0.259 Uiso 1 1 d R U . . .
H6B H 0.0325 1.0246 0.4115 0.259 Uiso 1 1 d R U . . .
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'
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
C2 C1 C6 118.2(4) . .
C2 C1 N1 119.6(4) . .
C6 C1 N1 122.1(4) . .
C3 C2 C1 121.7(4) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 119.1(4) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 120.6(4) . .
C3 C4 N2 119.5(4) . .
C5 C4 N2 119.9(4) . .
C4 C5 C6 119.5(4) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C1 120.8(4) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
N4 C7 N2 110.9(3) . .
N4 C7 H7 124.6 . .
N2 C7 H7 124.6 . .
N3 C8 N4 114.9(4) . .
N3 C8 H8 122.6 . .
N4 C8 H8 122.6 . .
C10 C9 C14 117.8(4) . .
C10 C9 N1 120.8(4) . .
C14 C9 N1 121.4(4) . .
C9 C10 C11 120.5(4) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 120.5(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.7(4) . .
C11 C12 N5 120.2(3) . .
C13 C12 N5 120.1(3) . .
C14 C13 C12 119.7(4) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C9 121.8(4) . .
C13 C14 H14 119.1 . .
C9 C14 H14 119.1 . .
N7 C15 N5 110.6(3) . .
N7 C15 H15 124.7 . .
N5 C15 H15 124.7 . .
N6 C16 N7 114.1(3) . .
N6 C16 H16 122.9 . .
N7 C16 H16 122.9 . .
C18 C17 C22 118.7(4) . .
C18 C17 N1 121.4(4) . .
C22 C17 N1 119.9(4) . .
C17 C18 C19 118.1(6) . .
C17 C18 H18 120.9 . .
C19 C18 H18 120.9 . .
C20 C19 C18 120.1(7) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 122.0(6) . .
C21 C20 N8 108.5(10) . .
C19 C20 N8 128.1(9) . .
C21 C20 N8' 144.7(7) . .
C19 C20 N8' 88.9(8) . .
C20 C21 C22 119.5(7) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C21 C22 C17 121.5(6) . .
C21 C22 H22 119.2 . .
C17 C22 H22 119.2 . .
C30 C25 C26 120.1(3) . .
C30 C25 C31 119.6(3) . .
C26 C25 C31 120.3(3) . .
C27 C26 C25 119.5(3) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C28 C27 C26 119.5(3) . .
C28 C27 C32 120.8(3) . .
C26 C27 C32 119.7(3) . .
C27 C28 C29 121.4(3) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C30 C29 C28 118.2(3) . .
C30 C29 C33 121.3(3) . .
C28 C29 C33 120.4(3) . .
C29 C30 C25 121.3(3) . .
C29 C30 H30 119.4 . .
C25 C30 H30 119.4 . .
O2 C31 O1 119.9(3) . .
O2 C31 C25 119.6(3) . .
O1 C31 C25 120.5(3) . .
O3 C32 O4 123.3(3) . .
O3 C32 C27 119.5(3) . .
O4 C32 C27 117.2(3) . .
C29 C33 H33A 109.5 . .
C29 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C29 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O4 Co1 O5 120.64(11) 1_455 .
O4 Co1 N4 88.29(11) 1_455 .
O5 Co1 N4 93.81(11) . .
O4 Co1 N7 89.85(11) 1_455 1_544
O5 Co1 N7 88.74(11) . 1_544
N4 Co1 N7 177.36(10) . 1_544
O4 Co1 O2 92.96(10) 1_455 .
O5 Co1 O2 146.40(11) . .
N4 Co1 O2 87.42(11) . .
N7 Co1 O2 90.81(11) 1_544 .
O4 Co1 O1 151.72(10) 1_455 .
O5 Co1 O1 87.52(10) . .
N4 Co1 O1 92.71(11) . .
N7 Co1 O1 88.04(11) 1_544 .
O2 Co1 O1 58.89(9) . .
C9 N1 C17 120.4(3) . .
C9 N1 C1 122.2(3) . .
C17 N1 C1 117.3(3) . .
C7 N2 N3 108.3(3) . .
C7 N2 C4 128.8(3) . .
N3 N2 C4 122.8(3) . .
C8 N3 N2 103.1(4) . .
C7 N4 C8 102.7(3) . .
C7 N4 Co1 132.3(3) . .
C8 N4 Co1 124.9(3) . .
C15 N5 N6 109.4(3) . .
C15 N5 C12 129.4(3) . .
N6 N5 C12 121.1(3) . .
C16 N6 N5 103.0(3) . .
C15 N7 C16 102.9(3) . .
C15 N7 Co1 129.1(3) . 1_566
C16 N7 Co1 127.7(2) . 1_566
C24 N8 N9 112.8(10) . .
C24 N8 C20 131.1(10) . .
N9 N8 C20 116.0(11) . .
N8 N9 C23 105.8(11) . .
N10 C23 N9 105.7(11) . .
N10 C23 H23A 127.1 . .
N9 C23 H23A 127.1 . .
C23 N10 C24 112.3(11) . .
N8 C24 N10 103.2(11) . .
N8 C24 H24A 128.4 . .
N10 C24 H24A 128.4 . .
C24' N8' N9' 111.6(11) . .
C24' N8' C20 142.0(10) . .
N9' N8' C20 106.1(10) . .
C23' N9' N8' 99.7(11) . .
N10' C23' N9' 111.4(11) . .
N10' C23' H23B 124.3 . .
N9' C23' H23B 124.3 . .
C24' N10' C23' 109.8(12) . .
C24' N10' O6 111.4(11) . 2_676
C23' N10' O6 115.0(10) . 2_676
N10' C24' N8' 106.9(12) . .
N10' C24' H24B 126.6 . .
N8' C24' H24B 126.6 . .
C31 O1 Co1 88.0(2) . .
C31 O2 Co1 93.2(2) . .
C32 O4 Co1 114.5(2) . 1_655
Co1 O5 H5A 109.5 . .
Co1 O5 H5B 109.3 . .
H5A O5 H5B 109.5 . .
N10' O6 H6A 57.6 2_676 .
N10' O6 H6B 82.8 2_676 .
H6A O6 H6B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.382(6) .
C1 C6 1.388(6) .
C1 N1 1.421(5) .
C2 C3 1.376(6) .
C2 H2 0.9300 .
C3 C4 1.377(5) .
C3 H3 0.9300 .
C4 C5 1.380(6) .
C4 N2 1.426(5) .
C5 C6 1.380(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N4 1.309(5) .
C7 N2 1.325(5) .
C7 H7 0.9300 .
C8 N3 1.293(6) .
C8 N4 1.344(5) .
C8 H8 0.9300 .
C9 C10 1.386(6) .
C9 C14 1.390(6) .
C9 N1 1.413(5) .
C10 C11 1.388(6) .
C10 H10 0.9300 .
C11 C12 1.361(6) .
C11 H11 0.9300 .
C12 C13 1.390(5) .
C12 N5 1.440(4) .
C13 C14 1.361(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N7 1.320(5) .
C15 N5 1.331(5) .
C15 H15 0.9300 .
C16 N6 1.313(5) .
C16 N7 1.364(5) .
C16 H16 0.9300 .
C17 C18 1.365(7) .
C17 C22 1.396(7) .
C17 N1 1.416(5) .
C18 C19 1.386(9) .
C18 H18 0.9300 .
C19 C20 1.367(13) .
C19 H19 0.9300 .
C20 C21 1.303(14) .
C20 N8 1.485(11) .
C20 N8' 1.726(14) .
C21 C22 1.344(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C25 C30 1.383(5) .
C25 C26 1.394(5) .
C25 C31 1.506(5) .
C26 C27 1.389(5) .
C26 H26 0.9300 .
C27 C28 1.388(5) .
C27 C32 1.505(4) .
C28 C29 1.395(5) .
C28 H28 0.9300 .
C29 C30 1.383(5) .
C29 C33 1.506(5) .
C30 H30 0.9300 .
C31 O2 1.256(4) .
C31 O1 1.260(4) .
C32 O3 1.244(4) .
C32 O4 1.262(4) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
Co1 O4 2.041(2) 1_455
Co1 O5 2.081(3) .
Co1 N4 2.128(3) .
Co1 N7 2.135(3) 1_544
Co1 O2 2.156(2) .
Co1 O1 2.269(2) .
N2 N3 1.363(5) .
N5 N6 1.361(4) .
N7 Co1 2.135(3) 1_566
N8 C24 1.264(13) .
N8 N9 1.339(12) .
N9 C23 1.392(12) .
C23 N10 1.255(14) .
C23 H23A 0.9300 .
N10 C24 1.411(11) .
C24 H24A 0.9300 .
N8' C24' 1.348(15) .
N8' N9' 1.440(13) .
N9' C23' 1.390(15) .
C23' N10' 1.346(15) .
C23' H23B 0.9300 .
N10' C24' 1.312(13) .
N10' O6 1.481(14) 2_676
C24' H24B 0.9300 .
O4 Co1 2.041(2) 1_655
O5 H5A 0.8500 .
O5 H5B 0.8500 .
O6 N10' 1.481(14) 2_676
O6 H6A 0.8500 .
O6 H6B 0.8500 .
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
C6 C1 C2 C3 0.7(7) . .
N1 C1 C2 C3 179.4(4) . .
C1 C2 C3 C4 -0.6(6) . .
C2 C3 C4 C5 -0.7(7) . .
C2 C3 C4 N2 -179.6(4) . .
C3 C4 C5 C6 1.9(8) . .
N2 C4 C5 C6 -179.2(5) . .
C4 C5 C6 C1 -1.8(9) . .
C2 C1 C6 C5 0.6(8) . .
N1 C1 C6 C5 -178.1(5) . .
C14 C9 C10 C11 0.2(7) . .
N1 C9 C10 C11 -180.0(4) . .
C9 C10 C11 C12 -0.3(8) . .
C10 C11 C12 C13 0.6(7) . .
C10 C11 C12 N5 179.9(4) . .
C11 C12 C13 C14 -0.8(7) . .
N5 C12 C13 C14 179.9(4) . .
C12 C13 C14 C9 0.7(8) . .
C10 C9 C14 C13 -0.4(7) . .
N1 C9 C14 C13 179.7(5) . .
C22 C17 C18 C19 0.5(9) . .
N1 C17 C18 C19 -180.0(6) . .
C17 C18 C19 C20 0.8(13) . .
C18 C19 C20 C21 -2.2(15) . .
C18 C19 C20 N8 -167.2(9) . .
C18 C19 C20 N8' 159.7(9) . .
C19 C20 C21 C22 2.2(14) . .
N8 C20 C21 C22 169.8(8) . .
N8' C20 C21 C22 -145.3(12) . .
C20 C21 C22 C17 -0.9(11) . .
C18 C17 C22 C21 -0.4(8) . .
N1 C17 C22 C21 180.0(6) . .
C30 C25 C26 C27 2.2(5) . .
C31 C25 C26 C27 -174.8(3) . .
C25 C26 C27 C28 -1.9(5) . .
C25 C26 C27 C32 176.1(3) . .
C26 C27 C28 C29 0.9(5) . .
C32 C27 C28 C29 -177.1(3) . .
C27 C28 C29 C30 0.0(6) . .
C27 C28 C29 C33 179.0(4) . .
C28 C29 C30 C25 0.3(5) . .
C33 C29 C30 C25 -178.7(3) . .
C26 C25 C30 C29 -1.4(5) . .
C31 C25 C30 C29 175.7(3) . .
C30 C25 C31 O2 2.3(5) . .
C26 C25 C31 O2 179.4(3) . .
C30 C25 C31 O1 -175.6(3) . .
C26 C25 C31 O1 1.4(5) . .
C28 C27 C32 O3 -173.1(3) . .
C26 C27 C32 O3 8.9(5) . .
C28 C27 C32 O4 7.2(5) . .
C26 C27 C32 O4 -170.7(3) . .
C10 C9 N1 C17 163.5(5) . .
C14 C9 N1 C17 -16.6(7) . .
C10 C9 N1 C1 -21.0(7) . .
C14 C9 N1 C1 158.8(5) . .
C18 C17 N1 C9 -59.6(7) . .
C22 C17 N1 C9 119.9(5) . .
C18 C17 N1 C1 124.8(6) . .
C22 C17 N1 C1 -55.7(6) . .
C2 C1 N1 C9 134.3(5) . .
C6 C1 N1 C9 -47.0(7) . .
C2 C1 N1 C17 -50.2(6) . .
C6 C1 N1 C17 128.5(5) . .
N4 C7 N2 N3 -2.8(5) . .
N4 C7 N2 C4 -179.3(4) . .
C3 C4 N2 C7 24.7(7) . .
C5 C4 N2 C7 -154.1(5) . .
C3 C4 N2 N3 -151.3(5) . .
C5 C4 N2 N3 29.8(7) . .
N4 C8 N3 N2 -1.7(7) . .
C7 N2 N3 C8 2.7(6) . .
C4 N2 N3 C8 179.4(5) . .
N2 C7 N4 C8 1.7(5) . .
N2 C7 N4 Co1 -180.0(3) . .
N3 C8 N4 C7 0.1(7) . .
N3 C8 N4 Co1 -178.4(4) . .
N7 C15 N5 N6 -0.6(4) . .
N7 C15 N5 C12 -178.6(3) . .
C11 C12 N5 C15 -170.4(4) . .
C13 C12 N5 C15 8.8(6) . .
C11 C12 N5 N6 11.8(6) . .
C13 C12 N5 N6 -169.0(4) . .
N7 C16 N6 N5 -0.5(4) . .
C15 N5 N6 C16 0.7(4) . .
C12 N5 N6 C16 178.9(3) . .
N5 C15 N7 C16 0.3(4) . .
N5 C15 N7 Co1 174.3(2) . 1_566
N6 C16 N7 C15 0.2(4) . .
N6 C16 N7 Co1 -174.0(2) . 1_566
C21 C20 N8 C24 -45.5(19) . .
C19 C20 N8 C24 121.2(18) . .
C21 C20 N8 N9 137.5(12) . .
C19 C20 N8 N9 -55.8(17) . .
C24 N8 N9 C23 4.1(19) . .
C20 N8 N9 C23 -178.3(12) . .
N8 N9 C23 N10 -4.5(18) . .
N9 C23 N10 C24 3(2) . .
N9 N8 C24 N10 -2.0(18) . .
C20 N8 C24 N10 -179.1(13) . .
C23 N10 C24 N8 -1(2) . .
C21 C20 N8' C24' 148.2(19) . .
C19 C20 N8' C24' -4.7(19) . .
C21 C20 N8' N9' -40(2) . .
C19 C20 N8' N9' 167.0(11) . .
C24' N8' N9' C23' -3.1(16) . .
C20 N8' N9' C23' -177.6(10) . .
N8' N9' C23' N10' 7.0(16) . .
N9' C23' N10' C24' -8.9(19) . .
N9' C23' N10' O6 -135.4(12) . 2_676
C23' N10' C24' N8' 6.4(18) . .
O6 N10' C24' N8' 134.9(12) 2_676 .
N9' N8' C24' N10' -1.8(17) . .
C20 N8' C24' N10' 169.6(14) . .
O2 C31 O1 Co1 -0.7(3) . .
C25 C31 O1 Co1 177.3(3) . .
O1 C31 O2 Co1 0.7(4) . .
C25 C31 O2 Co1 -177.3(3) . .
O3 C32 O4 Co1 7.9(5) . 1_655
C27 C32 O4 Co1 -172.5(2) . 1_655
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 -0.012 0.000 0.000 157 30 ' '
