#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:23:11 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171106 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036263.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_7036263
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         'C104 H84 Co2 N32 O14'
_chemical_formula_sum            'C104 H84 Co2 N32 O14'
_chemical_formula_weight         2123.89
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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                111.8810(10)
_cell_angle_beta                 107.7390(10)
_cell_angle_gamma                94.2350(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8012(10)
_cell_length_b                   15.9766(13)
_cell_length_c                   16.0411(13)
_cell_measurement_reflns_used    8969
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.55
_cell_volume                     2612.3(4)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21683
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.466
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.8971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       clock
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         15854
_refine_ls_number_restraints     2291
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1136P)²+1.3731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         1.000
_reflns_friedel_fraction_full    0.984
_reflns_friedel_fraction_max     0.984
_reflns_number_gt                14170
_reflns_number_total             15854
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02774h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7036260--7036265.cif.'
_cod_database_code               7036263
_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   0.897
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'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
Co1 Co 0.85110(6) 1.34437(5) 0.97979(5) 0.01959(19) Uani 1 1 d . .
Co2 Co 0.37989(5) 0.13783(4) 0.17979(4) 0.01539(17) Uani 1 1 d . .
C1 C 0.8389(6) 1.1395(4) 0.8509(5) 0.0253(11) Uani 1 1 d . U
H1 H 0.8650 1.1255 0.9055 0.030 Uiso 1 1 calc R U
C2 C 0.7844(6) 1.2061(5) 0.7594(5) 0.0287(13) Uani 1 1 d . U
H2 H 0.7641 1.2531 0.7382 0.034 Uiso 1 1 calc R U
C3 C 0.8759(6) 0.4772(4) 0.8820(5) 0.0233(11) Uani 1 1 d . U
H3 H 0.8000 0.4931 0.8824 0.028 Uiso 1 1 calc R U
C4 C 1.0306(6) 0.4193(5) 0.9009(5) 0.0275(12) Uani 1 1 d . U
H4 H 1.0864 0.3837 0.9188 0.033 Uiso 1 1 calc R U
C5 C 0.8607(6) 0.4714(5) 0.1867(5) 0.0259(11) Uani 1 1 d . U
H5 H 0.8052 0.4250 0.1865 0.031 Uiso 1 1 calc R U
C6 C 0.9710(8) 0.5444(6) 0.1478(6) 0.0448(17) Uani 1 1 d . U
H6 H 1.0115 0.5592 0.1106 0.054 Uiso 1 1 calc R U
C7 C 0.8251(6) 0.9848(4) 0.7252(5) 0.0227(10) Uani 1 1 d . U
C8 C 0.9004(6) 0.9535(4) 0.7863(5) 0.0221(10) Uani 1 1 d . U
H8 H 0.9441 0.9938 0.8519 0.027 Uiso 1 1 calc R U
C9 C 0.9109(6) 0.8623(5) 0.7502(5) 0.0235(10) Uani 1 1 d . U
H9 H 0.9640 0.8405 0.7914 0.028 Uiso 1 1 calc R U
C10 C 0.8460(6) 0.8021(5) 0.6554(5) 0.0246(9) Uani 1 1 d . U
C11 C 0.7706(6) 0.8357(5) 0.5951(5) 0.0246(10) Uani 1 1 d . U
H11 H 0.7256 0.7952 0.5298 0.029 Uiso 1 1 calc R U
C12 C 0.7605(6) 0.9265(5) 0.6286(5) 0.0242(11) Uani 1 1 d . U
H12 H 0.7104 0.9492 0.5867 0.029 Uiso 1 1 calc R U
C13 C 0.8809(6) 0.6603(4) 0.6771(5) 0.0241(9) Uani 1 1 d . U
C14 C 0.8156(6) 0.6638(4) 0.7382(5) 0.0254(10) Uani 1 1 d . U
H14 H 0.7553 0.7000 0.7410 0.030 Uiso 1 1 calc R U
C15 C 0.8394(6) 0.6147(4) 0.7939(4) 0.0224(10) Uani 1 1 d . U
H15 H 0.7966 0.6178 0.8361 0.027 Uiso 1 1 calc R U
C16 C 0.9253(6) 0.5609(5) 0.7885(5) 0.0235(10) Uani 1 1 d . U
C17 C 0.9908(6) 0.5561(5) 0.7298(5) 0.0265(10) Uani 1 1 d . U
H17 H 1.0495 0.5186 0.7266 0.032 Uiso 1 1 calc R U
C18 C 0.9691(6) 0.6076(5) 0.6749(5) 0.0272(10) Uani 1 1 d . U
H18 H 1.0154 0.6065 0.6355 0.033 Uiso 1 1 calc R U
C19 C 0.8705(6) 0.6696(4) 0.5275(5) 0.0242(9) Uani 1 1 d . U
C20 C 0.9588(6) 0.7141(5) 0.5084(5) 0.0324(11) Uani 1 1 d . U
H20 H 1.0088 0.7720 0.5555 0.039 Uiso 1 1 calc R U
C21 C 0.9739(7) 0.6738(5) 0.4206(5) 0.0342(12) Uani 1 1 d . U
H21 H 1.0365 0.7033 0.4089 0.041 Uiso 1 1 calc R U
C22 C 0.9004(6) 0.5928(5) 0.3514(5) 0.0281(11) Uani 1 1 d . U
C23 C 0.8095(6) 0.5470(5) 0.3679(5) 0.0309(11) Uani 1 1 d . U
H23 H 0.7585 0.4899 0.3196 0.037 Uiso 1 1 calc R U
C24 C 0.7951(6) 0.5867(5) 0.4569(5) 0.0309(10) Uani 1 1 d . U
H24 H 0.7334 0.5567 0.4690 0.037 Uiso 1 1 calc R U
C25 C 0.5849(6) 1.3527(5) 0.9063(5) 0.0274(11) Uani 1 1 d . U
C26 C 0.0787(6) 1.2992(5) 0.2608(5) 0.0272(11) Uani 1 1 d . U
C27 C 0.4890(6) 1.3807(5) 0.8410(5) 0.0275(11) Uani 1 1 d . U
C28 C 0.3739(5) 1.3817(5) 0.8496(5) 0.0286(10) Uani 1 1 d . U
H28 H 0.3574 1.3652 0.8965 0.034 Uiso 1 1 calc R U
C29 C 0.2831(6) 1.4069(5) 0.7888(5) 0.0291(11) Uani 1 1 d . U
H29 H 0.2059 1.4091 0.7952 0.035 Uiso 1 1 calc R U
C30 C 0.3084(6) 1.4284(5) 0.7192(5) 0.0288(11) Uani 1 1 d . U
C31 C 0.4196(6) 1.4252(5) 0.7095(5) 0.0314(11) Uani 1 1 d . U
H31 H 0.4351 1.4392 0.6608 0.038 Uiso 1 1 calc R U
C32 C 0.5098(6) 1.4017(5) 0.7703(5) 0.0279(11) Uani 1 1 d . U
H32 H 0.5867 1.4001 0.7631 0.033 Uiso 1 1 calc R U
C33 C 0.1087(6) 1.3377(5) 0.3677(5) 0.0264(11) Uani 1 1 d . U
C34 C 0.1079(6) 1.4293(5) 0.4171(5) 0.0283(11) Uani 1 1 d . U
H34 H 0.0807 1.4653 0.3823 0.034 Uiso 1 1 calc R U
C35 C 0.1465(6) 1.4698(5) 0.5176(5) 0.0300(11) Uani 1 1 d . U
H35 H 0.1476 1.5331 0.5515 0.036 Uiso 1 1 calc R U
C36 C 0.1833(6) 1.4151(5) 0.5667(5) 0.0299(11) Uani 1 1 d . U
C37 C 0.1789(6) 1.3220(6) 0.5182(5) 0.0325(11) Uani 1 1 d . U
H37 H 0.2011 1.2848 0.5525 0.039 Uiso 1 1 calc R U
C38 C 0.1410(6) 1.2838(5) 0.4172(5) 0.0325(12) Uani 1 1 d . U
H38 H 0.1376 1.2201 0.3829 0.039 Uiso 1 1 calc R U
C39 C 0.4099(5) 0.2830(4) 0.0981(5) 0.0264(10) Uani 1 1 d . U
H39 H 0.3265 0.2672 0.0581 0.032 Uiso 1 1 calc R U
C40 C 0.5814(5) 0.2813(4) 0.1848(5) 0.0263(10) Uani 1 1 d . U
H40 H 0.6448 0.2607 0.2199 0.032 Uiso 1 1 calc R U
C42 C -0.1970(9) 0.8008(8) 0.1887(6) 0.085(2) Uani 1 1 d G U
H42 H -0.2365 0.8313 0.2313 0.102 Uiso 1 1 calc R U
N16 N -0.2504(6) 0.7520(8) 0.0871(6) 0.100(2) Uani 1 1 d G U
C41 C -0.1558(8) 0.7274(7) 0.0513(7) 0.0745(17) Uani 1 1 d G U
H41 H -0.1640 0.6897 -0.0130 0.089 Uiso 1 1 calc R U
C43 C 0.6371(7) 0.9424(5) -0.0708(6) 0.0389(13) Uani 1 1 d . U
H43 H 0.6456 0.9880 -0.0095 0.047 Uiso 1 1 calc R U
C44 C 0.6427(6) 0.8732(5) -0.2070(6) 0.0392(14) Uani 1 1 d . U
H44 H 0.6567 0.8625 -0.2650 0.047 Uiso 1 1 calc R U
C45 C 0.4561(6) 0.4427(4) 0.1111(5) 0.0282(10) Uani 1 1 d . U
C46 C 0.5444(6) 0.5047(5) 0.1104(5) 0.0343(11) Uani 1 1 d . U
H46 H 0.6249 0.4948 0.1203 0.041 Uiso 1 1 calc R U
C47 C 0.5140(6) 0.5801(5) 0.0951(5) 0.0357(11) Uani 1 1 d . U
H47 H 0.5744 0.6236 0.0961 0.043 Uiso 1 1 calc R U
C48 C 0.3964(6) 0.5938(5) 0.0783(5) 0.0331(10) Uani 1 1 d . U
C49 C 0.3076(6) 0.5299(5) 0.0745(5) 0.0324(10) Uani 1 1 d . U
H49 H 0.2254 0.5367 0.0583 0.039 Uiso 1 1 calc R U
C50 C 0.3396(6) 0.4553(4) 0.0948(5) 0.0304(10) Uani 1 1 d . U
H50 H 0.2804 0.4134 0.0971 0.036 Uiso 1 1 calc R U
C51 C 0.2625(6) 0.7032(5) 0.0803(5) 0.0358(10) Uani 1 1 d . U
C52 C 0.1722(7) 0.7218(5) 0.0114(6) 0.0403(11) Uani 1 1 d . U
H52 H 0.1814 0.7163 -0.0471 0.048 Uiso 1 1 calc R U
C53 C 0.0709(8) 0.7481(6) 0.0309(7) 0.0523(14) Uani 1 1 d . U
H53 H 0.0113 0.7633 -0.0132 0.063 Uiso 1 1 calc R U
C54 C 0.0557(8) 0.7524(6) 0.1162(7) 0.0520(13) Uani 1 1 d . U
C55 C 0.1419(7) 0.7372(6) 0.1811(6) 0.0470(11) Uani 1 1 d . U
H55 H 0.1318 0.7424 0.2392 0.056 Uiso 1 1 calc R U
C56 C 0.2439(7) 0.7142(5) 0.1655(6) 0.0397(11) Uani 1 1 d . U
H56 H 0.3050 0.7051 0.2140 0.048 Uiso 1 1 calc R U
C57 C 0.4248(6) 0.7165(5) 0.0215(5) 0.0329(10) Uani 1 1 d . U
C58 C 0.4379(7) 0.6670(5) -0.0649(5) 0.0369(11) Uani 1 1 d . U
H58 H 0.4082 0.6021 -0.0962 0.044 Uiso 1 1 calc R U
C59 C 0.4935(6) 0.7106(5) -0.1066(5) 0.0369(12) Uani 1 1 d . U
H59 H 0.5054 0.6761 -0.1648 0.044 Uiso 1 1 calc R U
C60 C 0.5315(6) 0.8054(4) -0.0617(5) 0.0304(10) Uani 1 1 d . U
C61 C 0.5171(6) 0.8562(5) 0.0238(5) 0.0331(11) Uani 1 1 d . U
H61 H 0.5441 0.9214 0.0542 0.040 Uiso 1 1 calc R U
C62 C 0.4628(6) 0.8109(5) 0.0646(5) 0.0338(11) Uani 1 1 d . U
H62 H 0.4514 0.8453 0.1230 0.041 Uiso 1 1 calc R U
C63 C 0.4690(7) 0.2846(5) 0.4015(5) 0.0380(15) Uani 1 1 d . U
H63 H 0.5026 0.2415 0.4241 0.046 Uiso 1 1 calc R U
C64 C 0.3745(6) 0.3399(5) 0.3093(5) 0.0263(11) Uani 1 1 d . U
H64 H 0.3259 0.3474 0.2543 0.032 Uiso 1 1 calc R U
C65 C 0.3615(6) 1.0082(4) 0.9719(5) 0.0228(11) Uani 1 1 d . U
H65 H 0.4227 1.0497 0.9710 0.027 Uiso 1 1 calc R U
C66 C 0.2377(6) 0.9453(5) 1.0115(5) 0.0295(13) Uani 1 1 d . U
H66 H 0.1930 0.9358 1.0486 0.035 Uiso 1 1 calc R U
C67 C 0.1875(6) 1.0446(5) 0.2405(5) 0.0255(12) Uani 1 1 d . U
H67 H 0.1251 1.0700 0.2115 0.031 Uiso 1 1 calc R U
C68 C 0.3584(6) 1.0123(5) 0.2877(5) 0.0241(11) Uani 1 1 d . U
H68 H 0.4413 1.0079 0.3008 0.029 Uiso 1 1 calc R U
C69 C 0.4039(6) 0.4987(4) 0.4332(5) 0.0259(10) Uani 1 1 d . U
C70 C 0.3258(7) 0.5288(5) 0.3703(5) 0.0309(12) Uani 1 1 d . U
H70 H 0.2853 0.4885 0.3043 0.037 Uiso 1 1 calc R U
C71 C 0.3081(7) 0.6195(5) 0.4061(5) 0.0296(11) Uani 1 1 d . U
H71 H 0.2538 0.6404 0.3646 0.036 Uiso 1 1 calc R U
C72 C 0.3699(6) 0.6786(5) 0.5020(5) 0.0268(10) Uani 1 1 d . U
C73 C 0.4482(7) 0.6483(5) 0.5646(5) 0.0290(11) Uani 1 1 d . U
H73 H 0.4890 0.6884 0.6306 0.035 Uiso 1 1 calc R U
C74 C 0.4650(7) 0.5571(5) 0.5276(5) 0.0280(11) Uani 1 1 d . U
H74 H 0.5195 0.5360 0.5687 0.034 Uiso 1 1 calc R U
C75 C 0.3324(6) 0.8073(4) 0.6283(5) 0.0280(10) Uani 1 1 d . U
C76 C 0.3743(6) 0.9007(4) 0.6852(5) 0.0306(10) Uani 1 1 d . U
H76 H 0.4136 0.9379 0.6634 0.037 Uiso 1 1 calc R U
C77 C 0.3605(6) 0.9410(4) 0.7726(5) 0.0301(11) Uani 1 1 d . U
H77 H 0.3883 1.0057 0.8102 0.036 Uiso 1 1 calc R U
C78 C 0.3067(6) 0.8875(4) 0.8047(5) 0.0259(10) Uani 1 1 d . U
C79 C 0.2632(6) 0.7933(4) 0.7500(5) 0.0281(11) Uani 1 1 d . U
H79 H 0.2250 0.7566 0.7728 0.034 Uiso 1 1 calc R U
C80 C 0.2764(7) 0.7539(5) 0.6615(5) 0.0301(11) Uani 1 1 d . U
H80 H 0.2466 0.6896 0.6232 0.036 Uiso 1 1 calc R U
C81 C 0.3027(6) 0.9231(4) 0.3735(5) 0.0233(10) Uani 1 1 d . U
C82 C 0.2240(6) 0.9198(5) 0.4221(5) 0.0260(10) Uani 1 1 d . U
H82 H 0.1604 0.9530 0.4192 0.031 Uiso 1 1 calc R U
C83 C 0.2401(6) 0.8675(5) 0.4744(5) 0.0269(10) Uani 1 1 d . U
H83 H 0.1852 0.8634 0.5061 0.032 Uiso 1 1 calc R U
C84 C 0.3340(6) 0.8206(4) 0.4822(5) 0.0257(10) Uani 1 1 d . U
C85 C 0.4122(6) 0.8256(5) 0.4341(5) 0.0278(10) Uani 1 1 d . U
H85 H 0.4770 0.7936 0.4385 0.033 Uiso 1 1 calc R U
C86 C 0.3973(6) 0.8762(5) 0.3803(5) 0.0304(11) Uani 1 1 d . U
H86 H 0.4515 0.8792 0.3477 0.037 Uiso 1 1 calc R U
C87 C 0.6312(5) 0.0946(4) 0.2281(5) 0.0242(10) Uani 1 1 d . U
C88 C 1.1419(6) 0.1737(5) 0.8962(5) 0.0269(11) Uani 1 1 d . U
C89 C 0.7335(6) 0.0820(5) 0.3025(5) 0.0250(10) Uani 1 1 d . U
C90 C 0.8344(6) 0.0567(5) 0.2820(5) 0.0320(11) Uani 1 1 d . U
H90 H 0.8389 0.0484 0.2213 0.038 Uiso 1 1 calc R U
C91 C 0.9288(6) 0.0433(5) 0.3481(5) 0.0330(11) Uani 1 1 d . U
H91 H 0.9992 0.0285 0.3339 0.040 Uiso 1 1 calc R U
C92 C 0.9214(6) 0.0514(5) 0.4338(5) 0.0308(11) Uani 1 1 d . U
C93 C 0.8196(6) 0.0751(5) 0.4575(5) 0.0310(11) Uani 1 1 d . U
H93 H 0.8135 0.0801 0.5169 0.037 Uiso 1 1 calc R U
C94 C 0.7285(6) 0.0907(5) 0.3900(5) 0.0289(11) Uani 1 1 d . U
H94 H 0.6594 0.1082 0.4048 0.035 Uiso 1 1 calc R U
C95 C 1.0438(6) 0.0666(5) 0.5914(5) 0.0295(11) Uani 1 1 d . U
C96 C 1.0727(6) 0.0089(6) 0.6372(5) 0.0310(11) Uani 1 1 d . U
H96 H 1.0699 -0.0544 0.6014 0.037 Uiso 1 1 calc R U
C97 C 1.1057(6) 0.0443(5) 0.7351(5) 0.0287(11) Uani 1 1 d . U
H97 H 1.1237 0.0043 0.7666 0.034 Uiso 1 1 calc R U
C98 C 1.1134(6) 0.1351(5) 0.7890(5) 0.0272(11) Uani 1 1 d . U
C99 C 1.0890(6) 0.1938(6) 0.7412(5) 0.0326(12) Uani 1 1 d . U
H99 H 1.0975 0.2580 0.7772 0.039 Uiso 1 1 calc R U
C100 C 1.0530(6) 0.1581(6) 0.6427(6) 0.0341(11) Uani 1 1 d . U
H100 H 1.0346 0.1974 0.6103 0.041 Uiso 1 1 calc R U
C101 C 0.4129(19) 0.1365(10) 0.6559(16) 0.167(9) Uani 1 1 d . U
H10A H 0.4511 0.1958 0.7116 0.251 Uiso 1 1 calc R U
H10B H 0.4341 0.0862 0.6744 0.251 Uiso 1 1 calc R U
H10C H 0.3243 0.1300 0.6334 0.251 Uiso 1 1 calc R U
C102 C 0.4605(17) 0.1325(10) 0.5712(10) 0.139(7) Uani 1 1 d D U
C103 C 0.8292(14) 0.3377(11) 0.4894(11) 0.104(4) Uani 1 1 d . U
H10G H 0.7893 0.3801 0.4654 0.156 Uiso 1 1 calc R U
H10H H 0.7993 0.2747 0.4389 0.156 Uiso 1 1 calc R U
H10I H 0.9175 0.3554 0.5074 0.156 Uiso 1 1 calc R U
C104 C 0.8043(9) 0.3416(7) 0.5659(7) 0.0535(17) Uani 1 1 d . U
N1 N 0.8212(5) 1.2202(4) 0.8545(4) 0.0263(12) Uani 1 1 d . U
N2 N 0.8155(5) 1.0795(4) 0.7611(4) 0.0210(11) Uani 1 1 d . U
N3 N 0.7799(6) 1.1211(4) 0.7002(4) 0.0300(12) Uani 1 1 d . U
N4 N 0.9465(5) 0.5070(4) 0.8429(4) 0.0227(11) Uani 1 1 d . U
N5 N 0.9274(5) 0.4226(4) 0.9200(4) 0.0213(11) Uani 1 1 d . U
N6 N 1.0476(5) 0.4693(4) 0.8557(5) 0.0293(12) Uani 1 1 d . U
N7 N 0.9132(5) 0.5514(4) 0.2599(4) 0.0297(13) Uani 1 1 d . U
N8 N 0.9860(8) 0.6014(5) 0.2355(6) 0.062(2) Uani 1 1 d . U
N9 N 0.8940(5) 0.4633(4) 0.1144(4) 0.0280(12) Uani 1 1 d . U
N10 N 0.8547(5) 0.7086(4) 0.6172(4) 0.0272(12) Uani 1 1 d . .
N11 N 0.4661(4) 0.2291(4) 0.1322(4) 0.0216(10) Uani 1 1 d . U
N12 N 0.5963(5) 0.3628(4) 0.1824(4) 0.0295(11) Uani 1 1 d . U
N13 N 0.4847(4) 0.3635(3) 0.1267(4) 0.0240(10) Uani 1 1 d . U
N14 N -0.0545(8) 0.7683(7) 0.1265(7) 0.085(2) Uani 1 1 d G U
N15 N -0.0818(9) 0.7951(8) 0.2119(7) 0.102(2) Uani 1 1 d G U
N17 N 0.5870(5) 0.8508(4) -0.1051(4) 0.0305(11) Uani 1 1 d . U
N18 N 0.5942(5) 0.8057(4) -0.1928(4) 0.0348(12) Uani 1 1 d . U
N19 N 0.6720(6) 0.9585(5) -0.1355(5) 0.0457(15) Uani 1 1 d . U
N20 N 0.3616(5) 0.6715(4) 0.0627(4) 0.0338(12) Uani 1 1 d . .
N21 N 0.4081(5) 0.2620(4) 0.3085(4) 0.0215(11) Uani 1 1 d . U
N22 N 0.4792(7) 0.3698(5) 0.4591(5) 0.0442(17) Uani 1 1 d . U
N23 N 0.4188(5) 0.4058(4) 0.3985(4) 0.0260(12) Uani 1 1 d . U
N24 N 0.3284(5) 1.0201(4) 1.0469(4) 0.0208(11) Uani 1 1 d . U
N25 N 0.2153(5) 0.8861(4) 0.9214(4) 0.0302(12) Uani 1 1 d . U
N26 N 0.2963(5) 0.9294(4) 0.8982(4) 0.0243(11) Uani 1 1 d . U
N27 N 0.3017(5) 1.0580(4) 0.2389(4) 0.0209(11) Uani 1 1 d . U
N28 N 0.1703(5) 0.9932(4) 0.2857(5) 0.0323(12) Uani 1 1 d . U
N29 N 0.2818(4) 0.9741(4) 0.3151(4) 0.0194(10) Uani 1 1 d . U
N30 N 0.3469(6) 0.7685(4) 0.5381(4) 0.0316(13) Uani 1 1 d . .
N31 N 0.4932(11) 0.1346(10) 0.5031(10) 0.133(6) Uani 1 1 d D U
N32 N 0.7892(15) 0.3405(9) 0.6367(11) 0.148(6) Uani 1 1 d . U
O1 O 0.6909(4) 1.3749(4) 0.9127(4) 0.0311(11) Uani 1 1 d . .
O2 O 0.5510(4) 1.3072(4) 0.9477(4) 0.0475(14) Uani 1 1 d . .
O3 O 0.0591(4) 1.2126(3) 0.2153(3) 0.0282(10) Uani 1 1 d . .
O4 O 0.0803(5) 1.3553(4) 0.2240(4) 0.0410(13) Uani 1 1 d . .
O5 O 0.2197(4) 1.4575(4) 0.6652(4) 0.0357(12) Uani 1 1 d . .
O6 O 0.5414(4) 0.1164(3) 0.2529(3) 0.0209(9) Uani 1 1 d . .
O7 O 0.6409(4) 0.0837(3) 0.1497(3) 0.0260(9) Uani 1 1 d . .
O8 O 1.1560(4) 0.2580(3) 0.9426(4) 0.0295(10) Uani 1 1 d . .
O9 O 1.1485(5) 0.1148(3) 0.9316(3) 0.0332(11) Uani 1 1 d . .
O10 O 1.0150(5) 0.0275(5) 0.4915(4) 0.0453(15) Uani 1 1 d . .
O1W O 0.7613(5) 1.2782(4) 1.0399(4) 0.0366(12) Uani 1 1 d . .
H1WA H 0.6880 1.2541 1.0018 0.055 Uiso 1 1 d R U
H1WB H 0.7972 1.2364 1.0486 0.055 Uiso 1 1 d R U
O2W O 1.0135(5) 1.3160(4) 1.0416(4) 0.0342(12) Uani 1 1 d . .
H2WA H 1.0496 1.3581 1.0980 0.051 Uiso 1 1 d R U
H2WB H 1.0576 1.3138 1.0080 0.051 Uiso 1 1 d R U
O3W O 0.2131(4) 0.1687(3) 0.1192(3) 0.0246(10) Uani 1 1 d . .
H3WA H 0.1485 0.1352 0.1287 0.037 Uiso 1 1 d R U
H3WB H 0.1948 0.1499 0.0502 0.037 Uiso 1 1 d R U
O4W O 0.8209(5) 0.1397(4) 0.0876(4) 0.0468(14) Uani 1 1 d . .
H4WA H 0.7667 0.1231 0.1064 0.070 Uiso 1 1 d R U
H4WB H 0.8835 0.1187 0.1057 0.070 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
O2W Co1 O1 177.0(2) . .
O2W Co1 O1W 92.3(2) . .
O1 Co1 O1W 90.66(19) . .
O2W Co1 N5 93.6(2) . 1_565
O1 Co1 N5 83.47(19) . 1_565
O1W Co1 N5 173.0(2) . 1_565
O2W Co1 N1 87.7(2) . .
O1 Co1 N1 91.4(2) . .
O1W Co1 N1 93.5(2) . .
N5 Co1 N1 90.4(2) 1_565 .
O2W Co1 N9 86.8(2) . 1_566
O1 Co1 N9 94.2(2) . 1_566
O1W Co1 N9 84.4(2) . 1_566
N5 Co1 N9 92.3(2) 1_565 1_566
N1 Co1 N9 174.1(2) . 1_566
O6 Co2 O3W 173.8(2) . .
O6 Co2 N24 100.1(2) . 1_544
O3W Co2 N24 85.6(2) . 1_544
O6 Co2 N27 84.71(17) . 1_545
O3W Co2 N27 92.88(18) . 1_545
N24 Co2 N27 90.2(2) 1_544 1_545
O6 Co2 N21 87.63(19) . .
O3W Co2 N21 86.62(19) . .
N24 Co2 N21 172.2(2) 1_544 .
N27 Co2 N21 89.4(2) 1_545 .
O6 Co2 N11 93.72(18) . .
O3W Co2 N11 88.21(18) . .
N24 Co2 N11 94.7(2) 1_544 .
N27 Co2 N11 175.0(2) 1_545 .
N21 Co2 N11 85.8(2) . .
N1 C1 N2 111.1(6) . .
N1 C1 H1 124.5 . .
N2 C1 H1 124.5 . .
N3 C2 N1 113.7(6) . .
N3 C2 H2 123.1 . .
N1 C2 H2 123.1 . .
N5 C3 N4 110.1(5) . .
N5 C3 H3 124.9 . .
N4 C3 H3 124.9 . .
N6 C4 N5 114.2(5) . .
N6 C4 H4 122.9 . .
N5 C4 H4 122.9 . .
N9 C5 N7 111.6(6) . .
N9 C5 H5 124.2 . .
N7 C5 H5 124.2 . .
N8 C6 N9 114.8(7) . .
N8 C6 H6 122.6 . .
N9 C6 H6 122.6 . .
C8 C7 C12 121.3(6) . .
C8 C7 N2 119.2(6) . .
C12 C7 N2 119.5(6) . .
C7 C8 C9 118.7(6) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C10 C9 C8 121.6(6) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 118.5(6) . .
C9 C10 N10 122.6(6) . .
C11 C10 N10 118.9(6) . .
C12 C11 C10 121.1(6) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C7 118.8(6) . .
C11 C12 H12 120.6 . .
C7 C12 H12 120.6 . .
C18 C13 C14 119.0(6) . .
C18 C13 N10 120.6(6) . .
C14 C13 N10 120.3(6) . .
C15 C14 C13 119.8(6) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 120.0(6) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 121.7(6) . .
C17 C16 N4 118.1(6) . .
C15 C16 N4 120.2(6) . .
C16 C17 C18 118.5(6) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
C13 C18 C17 120.9(6) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C24 C19 C20 119.5(6) . .
C24 C19 N10 119.4(6) . .
C20 C19 N10 121.0(6) . .
C21 C20 C19 120.0(7) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C22 C21 C20 120.7(6) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 120.6(6) . .
C21 C22 N7 121.4(6) . .
C23 C22 N7 118.0(6) . .
C24 C23 C22 118.9(6) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C19 C24 C23 120.3(6) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
O1 C25 O2 125.6(6) . .
O1 C25 C27 116.1(5) . .
O2 C25 C27 118.3(5) . .
O4 C26 O3 124.6(7) . .
O4 C26 C33 117.5(6) . .
O3 C26 C33 117.8(6) . .
C32 C27 C28 119.0(6) . .
C32 C27 C25 121.5(6) . .
C28 C27 C25 119.4(5) . .
C27 C28 C29 120.2(6) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C30 C29 C28 118.9(6) . .
C30 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
C31 C30 O5 122.3(6) . .
C31 C30 C29 120.8(6) . .
O5 C30 C29 116.8(6) . .
C30 C31 C32 120.4(6) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C27 C32 C31 120.7(6) . .
C27 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C38 C33 C34 119.8(7) . .
C38 C33 C26 120.8(7) . .
C34 C33 C26 119.4(6) . .
C33 C34 C35 120.9(6) . .
C33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C36 C35 C34 118.4(7) . .
C36 C35 H35 120.8 . .
C34 C35 H35 120.8 . .
O5 C36 C37 122.1(6) . .
O5 C36 C35 116.4(7) . .
C37 C36 C35 121.5(7) . .
C36 C37 C38 118.6(7) . .
C36 C37 H37 120.7 . .
C38 C37 H37 120.7 . .
C33 C38 C37 120.7(7) . .
C33 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
N11 C39 N13 111.3(5) . .
N11 C39 H39 124.3 . .
N13 C39 H39 124.3 . .
N12 C40 N11 113.7(5) . .
N12 C40 H40 123.1 . .
N11 C40 H40 123.1 . .
N15 C42 N16 106.2(6) . .
N15 C42 H42 126.9 . .
N16 C42 H42 126.9 . .
C41 N16 C42 108.0 . .
N16 C41 N14 104.9(6) . .
N16 C41 H41 127.5 . .
N14 C41 H41 127.5 . .
N19 C43 N17 110.2(7) . .
N19 C43 H43 124.9 . .
N17 C43 H43 124.9 . .
N18 C44 N19 116.9(7) . .
N18 C44 H44 121.5 . .
N19 C44 H44 121.5 . .
C50 C45 C46 120.8(6) . .
C50 C45 N13 118.6(5) . .
C46 C45 N13 120.6(6) . .
C47 C46 C45 119.2(6) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C46 C47 C48 120.7(6) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C49 C48 C47 120.0(6) . .
C49 C48 N20 117.7(6) . .
C47 C48 N20 122.3(6) . .
C48 C49 C50 119.4(6) . .
C48 C49 H49 120.3 . .
C50 C49 H49 120.3 . .
C45 C50 C49 119.7(6) . .
C45 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
N20 C51 C56 120.8(6) . .
N20 C51 C52 121.7(7) . .
C56 C51 C52 117.4(7) . .
C53 C52 C51 118.9(8) . .
C53 C52 H52 120.5 . .
C51 C52 H52 120.5 . .
C52 C53 C54 120.1(8) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
N14 C54 C55 122.0(9) . .
N14 C54 C53 117.5(9) . .
C55 C54 C53 120.4(8) . .
C54 C55 C56 120.8(8) . .
C54 C55 H55 119.6 . .
C56 C55 H55 119.6 . .
C55 C56 C51 122.2(7) . .
C55 C56 H56 118.9 . .
C51 C56 H56 118.9 . .
C62 C57 C58 119.5(6) . .
C62 C57 N20 119.4(6) . .
C58 C57 N20 120.9(6) . .
C57 C58 C59 120.9(7) . .
C57 C58 H58 119.5 . .
C59 C58 H58 119.5 . .
C60 C59 C58 118.5(7) . .
C60 C59 H59 120.8 . .
C58 C59 H59 120.8 . .
C59 C60 C61 121.3(6) . .
C59 C60 N17 118.7(6) . .
C61 C60 N17 120.0(6) . .
C62 C61 C60 119.1(6) . .
C62 C61 H61 120.5 . .
C60 C61 H61 120.5 . .
C57 C62 C61 120.7(7) . .
C57 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
N22 C63 N21 115.4(7) . .
N22 C63 H63 122.3 . .
N21 C63 H63 122.3 . .
N23 C64 N21 110.1(6) . .
N23 C64 H64 124.9 . .
N21 C64 H64 124.9 . .
N24 C65 N26 109.8(6) . .
N24 C65 H65 125.1 . .
N26 C65 H65 125.1 . .
N25 C66 N24 115.5(6) . .
N25 C66 H66 122.2 . .
N24 C66 H66 122.2 . .
N28 C67 N27 114.6(5) . .
N28 C67 H67 122.7 . .
N27 C67 H67 122.7 . .
N29 C68 N27 109.7(5) . .
N29 C68 H68 125.2 . .
N27 C68 H68 125.2 . .
C74 C69 C70 120.8(6) . .
C74 C69 N23 119.7(6) . .
C70 C69 N23 119.5(6) . .
C69 C70 C71 119.1(7) . .
C69 C70 H70 120.5 . .
C71 C70 H70 120.5 . .
C72 C71 C70 120.0(6) . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C71 C72 C73 120.7(6) . .
C71 C72 N30 119.3(6) . .
C73 C72 N30 119.8(6) . .
C72 C73 C74 118.6(6) . .
C72 C73 H73 120.7 . .
C74 C73 H73 120.7 . .
C69 C74 C73 120.8(6) . .
C69 C74 H74 119.6 . .
C73 C74 H74 119.6 . .
C76 C75 C80 118.5(6) . .
C76 C75 N30 119.7(6) . .
C80 C75 N30 121.7(6) . .
C77 C76 C75 121.4(6) . .
C77 C76 H76 119.3 . .
C75 C76 H76 119.3 . .
C78 C77 C76 119.3(6) . .
C78 C77 H77 120.3 . .
C76 C77 H77 120.3 . .
C77 C78 C79 121.2(6) . .
C77 C78 N26 119.3(6) . .
C79 C78 N26 119.5(6) . .
C80 C79 C78 118.8(6) . .
C80 C79 H79 120.6 . .
C78 C79 H79 120.6 . .
C75 C80 C79 120.7(6) . .
C75 C80 H80 119.6 . .
C79 C80 H80 119.6 . .
C86 C81 C82 120.2(6) . .
C86 C81 N29 121.3(6) . .
C82 C81 N29 118.4(5) . .
C83 C82 C81 118.6(6) . .
C83 C82 H82 120.7 . .
C81 C82 H82 120.7 . .
C82 C83 C84 121.9(6) . .
C82 C83 H83 119.1 . .
C84 C83 H83 119.1 . .
C83 C84 C85 118.5(6) . .
C83 C84 N30 119.3(6) . .
C85 C84 N30 122.1(6) . .
C86 C85 C84 120.8(6) . .
C86 C85 H85 119.6 . .
C84 C85 H85 119.6 . .
C85 C86 C81 119.9(6) . .
C85 C86 H86 120.1 . .
C81 C86 H86 120.1 . .
O7 C87 O6 126.0(5) . .
O7 C87 C89 119.0(5) . .
O6 C87 C89 115.0(5) . .
O8 C88 O9 125.0(7) . .
O8 C88 C98 119.7(6) . .
O9 C88 C98 115.3(6) . .
C94 C89 C90 117.9(6) . .
C94 C89 C87 122.5(5) . .
C90 C89 C87 119.5(6) . .
C91 C90 C89 120.9(6) . .
C91 C90 H90 119.5 . .
C89 C90 H90 119.5 . .
C92 C91 C90 120.1(6) . .
C92 C91 H91 119.9 . .
C90 C91 H91 119.9 . .
C91 C92 O10 116.0(6) . .
C91 C92 C93 121.3(6) . .
O10 C92 C93 122.6(6) . .
C94 C93 C92 116.6(6) . .
C94 C93 H93 121.7 . .
C92 C93 H93 121.7 . .
C89 C94 C93 123.1(6) . .
C89 C94 H94 118.5 . .
C93 C94 H94 118.5 . .
C100 C95 C96 120.9(7) . .
C100 C95 O10 122.5(7) . .
C96 C95 O10 116.4(7) . .
C97 C96 C95 118.8(7) . .
C97 C96 H96 120.6 . .
C95 C96 H96 120.6 . .
C98 C97 C96 122.2(7) . .
C98 C97 H97 118.9 . .
C96 C97 H97 118.9 . .
C97 C98 C99 118.1(7) . .
C97 C98 C88 122.6(6) . .
C99 C98 C88 119.3(7) . .
C100 C99 C98 120.0(8) . .
C100 C99 H99 120.0 . .
C98 C99 H99 120.0 . .
C95 C100 C99 120.0(7) . .
C95 C100 H100 120.0 . .
C99 C100 H100 120.0 . .
C102 C101 H10A 109.5 . .
C102 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C102 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N31 C102 C101 175.1(18) . .
C104 C103 H10G 109.5 . .
C104 C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
C104 C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
N32 C104 C103 174.1(15) . .
C1 N1 C2 102.9(6) . .
C1 N1 Co1 127.7(5) . .
C2 N1 Co1 129.4(4) . .
C1 N2 N3 109.9(5) . .
C1 N2 C7 129.5(5) . .
N3 N2 C7 120.6(5) . .
C2 N3 N2 102.5(6) . .
C3 N4 N6 108.2(5) . .
C3 N4 C16 130.3(5) . .
N6 N4 C16 121.3(5) . .
C3 N5 C4 103.7(5) . .
C3 N5 Co1 127.4(4) . 1_545
C4 N5 Co1 128.4(4) . 1_545
C4 N6 N4 103.8(5) . .
C5 N7 N8 108.9(6) . .
C5 N7 C22 131.8(6) . .
N8 N7 C22 119.2(6) . .
C6 N8 N7 102.0(6) . .
C5 N9 C6 102.6(6) . .
C5 N9 Co1 128.7(5) . 1_544
C6 N9 Co1 128.4(5) . 1_544
C10 N10 C19 119.8(5) . .
C10 N10 C13 120.5(6) . .
C19 N10 C13 117.5(5) . .
C39 N11 C40 102.9(5) . .
C39 N11 Co2 123.1(4) . .
C40 N11 Co2 121.7(4) . .
C40 N12 N13 103.3(5) . .
C39 N13 N12 108.8(5) . .
C39 N13 C45 128.4(5) . .
N12 N13 C45 122.7(5) . .
C54 N14 C41 119.0(8) . .
C54 N14 N15 127.6(9) . .
C41 N14 N15 109.4(8) . .
N14 N15 C42 107.3(9) . .
N18 N17 C43 108.9(5) . .
N18 N17 C60 122.6(5) . .
C43 N17 C60 128.5(6) . .
C44 N18 N17 102.1(6) . .
C43 N19 C44 101.7(6) . .
C51 N20 C48 121.6(5) . .
C51 N20 C57 117.4(5) . .
C48 N20 C57 120.8(5) . .
C64 N21 C63 102.6(6) . .
C64 N21 Co2 125.3(4) . .
C63 N21 Co2 131.9(5) . .
C63 N22 N23 103.0(6) . .
C64 N23 N22 108.9(5) . .
C64 N23 C69 129.5(6) . .
N22 N23 C69 121.6(6) . .
C65 N24 C66 102.5(6) . .
C65 N24 Co2 128.9(4) . 1_566
C66 N24 Co2 127.7(5) . 1_566
C66 N25 N26 101.0(5) . .
C65 N26 N25 111.2(5) . .
C65 N26 C78 128.2(6) . .
N25 N26 C78 120.6(5) . .
C68 N27 C67 102.8(5) . .
C68 N27 Co2 127.1(4) . 1_565
C67 N27 Co2 130.1(4) . 1_565
C67 N28 N29 101.8(5) . .
C68 N29 N28 111.1(5) . .
C68 N29 C81 129.9(5) . .
N28 N29 C81 118.8(5) . .
C72 N30 C75 121.5(5) . .
C72 N30 C84 119.9(5) . .
C75 N30 C84 118.5(5) . .
C25 O1 Co1 131.9(4) . .
C30 O5 C36 118.7(6) . .
C87 O6 Co2 131.1(4) . .
C92 O10 C95 119.5(5) . .
Co1 O1W H1WA 109.4 . .
Co1 O1W H1WB 109.3 . .
H1WA O1W H1WB 109.5 . .
Co1 O2W H2WA 109.3 . .
Co1 O2W H2WB 109.5 . .
H2WA O2W H2WB 109.5 . .
Co2 O3W H3WA 109.4 . .
Co2 O3W H3WB 109.4 . .
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
Co1 O2W 2.042(5) .
Co1 O1 2.064(5) .
Co1 O1W 2.094(5) .
Co1 N5 2.132(5) 1_565
Co1 N1 2.143(6) .
Co1 N9 2.159(6) 1_566
Co2 O6 2.039(4) .
Co2 O3W 2.097(4) .
Co2 N24 2.122(6) 1_544
Co2 N27 2.153(5) 1_545
Co2 N21 2.176(6) .
Co2 N11 2.198(5) .
C1 N1 1.305(8) .
C1 N2 1.326(8) .
C1 H1 0.9500 .
C2 N3 1.321(9) .
C2 N1 1.375(9) .
C2 H2 0.9500 .
C3 N5 1.324(8) .
C3 N4 1.340(8) .
C3 H3 0.9500 .
C4 N6 1.304(8) .
C4 N5 1.344(8) .
C4 H4 0.9500 .
C5 N9 1.301(9) .
C5 N7 1.310(9) .
C5 H5 0.9500 .
C6 N8 1.307(11) .
C6 N9 1.343(10) .
C6 H6 0.9500 .
C7 C8 1.379(9) .
C7 C12 1.397(9) .
C7 N2 1.431(8) .
C8 C9 1.384(9) .
C8 H8 0.9500 .
C9 C10 1.384(9) .
C9 H9 0.9500 .
C10 C11 1.397(9) .
C10 N10 1.413(8) .
C11 C12 1.375(9) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.387(9) .
C13 C14 1.408(9) .
C13 N10 1.422(8) .
C14 C15 1.378(8) .
C14 H14 0.9500 .
C15 C16 1.378(9) .
C15 H15 0.9500 .
C16 C17 1.374(9) .
C16 N4 1.423(8) .
C17 C18 1.398(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.387(9) .
C19 C20 1.388(9) .
C19 N10 1.416(8) .
C20 C21 1.387(10) .
C20 H20 0.9500 .
C21 C22 1.356(10) .
C21 H21 0.9500 .
C22 C23 1.399(9) .
C22 N7 1.429(9) .
C23 C24 1.399(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 O1 1.238(8) .
C25 O2 1.268(8) .
C25 C27 1.509(9) .
C26 O4 1.245(8) .
C26 O3 1.265(8) .
C26 C33 1.502(9) .
C27 C32 1.380(9) .
C27 C28 1.407(9) .
C28 C29 1.408(9) .
C28 H28 0.9500 .
C29 C30 1.388(9) .
C29 H29 0.9500 .
C30 C31 1.371(9) .
C30 O5 1.371(8) .
C31 C32 1.387(9) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.375(9) .
C33 C34 1.384(10) .
C34 C35 1.399(10) .
C34 H34 0.9500 .
C35 C36 1.390(10) .
C35 H35 0.9500 .
C36 O5 1.373(9) .
C36 C37 1.387(11) .
C37 C38 1.406(10) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 N11 1.302(8) .
C39 N13 1.338(8) .
C39 H39 0.9500 .
C40 N12 1.317(8) .
C40 N11 1.366(8) .
C40 H40 0.9500 .
C42 N15 1.316(14) .
C42 N16 1.4200 .
C42 H42 0.9500 .
N16 C41 1.4200 .
C41 N14 1.315(13) .
C41 H41 0.9500 .
C43 N19 1.324(9) .
C43 N17 1.367(9) .
C43 H43 0.9500 .
C44 N18 1.308(9) .
C44 N19 1.348(10) .
C44 H44 0.9500 .
C45 C50 1.364(9) .
C45 C46 1.389(9) .
C45 N13 1.423(7) .
C46 C47 1.368(9) .
C46 H46 0.9500 .
C47 C48 1.381(10) .
C47 H47 0.9500 .
C48 C49 1.378(9) .
C48 N20 1.421(8) .
C49 C50 1.397(8) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 N20 1.373(9) .
C51 C56 1.398(10) .
C51 C52 1.421(10) .
C52 C53 1.382(12) .
C52 H52 0.9500 .
C53 C54 1.410(13) .
C53 H53 0.9500 .
C54 N14 1.389(12) .
C54 C55 1.326(13) .
C55 C56 1.352(11) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C62 1.374(9) .
C57 C58 1.378(10) .
C57 N20 1.444(8) .
C58 C59 1.383(9) .
C58 H58 0.9500 .
C59 C60 1.380(9) .
C59 H59 0.9500 .
C60 C61 1.380(9) .
C60 N17 1.421(8) .
C61 C62 1.378(9) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 N22 1.301(10) .
C63 N21 1.334(9) .
C63 H63 0.9500 .
C64 N23 1.329(9) .
C64 N21 1.331(8) .
C64 H64 0.9500 .
C65 N24 1.328(8) .
C65 N26 1.329(9) .
C65 H65 0.9500 .
C66 N25 1.329(9) .
C66 N24 1.353(9) .
C66 H66 0.9500 .
C67 N28 1.323(8) .
C67 N27 1.359(8) .
C67 H67 0.9500 .
C68 N29 1.321(8) .
C68 N27 1.331(8) .
C68 H68 0.9500 .
C69 C74 1.366(10) .
C69 C70 1.401(9) .
C69 N23 1.422(8) .
C70 C71 1.404(9) .
C70 H70 0.9500 .
C71 C72 1.386(10) .
C71 H71 0.9500 .
C72 C73 1.400(9) .
C72 N30 1.416(8) .
C73 C74 1.409(9) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 C76 1.381(9) .
C75 C80 1.384(9) .
C75 N30 1.416(9) .
C76 C77 1.374(9) .
C76 H76 0.9500 .
C77 C78 1.359(9) .
C77 H77 0.9500 .
C78 C79 1.388(9) .
C78 N26 1.445(8) .
C79 C80 1.385(9) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C86 1.389(9) .
C81 C82 1.392(9) .
C81 N29 1.435(7) .
C82 C83 1.374(9) .
C82 H82 0.9500 .
C83 C84 1.383(9) .
C83 H83 0.9500 .
C84 C85 1.387(9) .
C84 N30 1.418(8) .
C85 C86 1.370(9) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 O7 1.246(7) .
C87 O6 1.270(7) .
C87 C89 1.504(8) .
C88 O8 1.240(8) .
C88 O9 1.263(8) .
C88 C98 1.509(9) .
C89 C94 1.378(9) .
C89 C90 1.379(8) .
C90 C91 1.376(9) .
C90 H90 0.9500 .
C91 C92 1.363(10) .
C91 H91 0.9500 .
C92 O10 1.388(8) .
C92 C93 1.403(9) .
C93 C94 1.387(9) .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C100 1.361(11) .
C95 C96 1.381(10) .
C95 O10 1.401(9) .
C96 C97 1.368(10) .
C96 H96 0.9500 .
C97 C98 1.363(10) .
C97 H97 0.9500 .
C98 C99 1.411(9) .
C99 C100 1.375(11) .
C99 H99 0.9500 .
C100 H100 0.9500 .
C101 C102 1.60(3) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 N31 1.275(12) .
C103 C104 1.327(17) .
C103 H10G 0.9800 .
C103 H10H 0.9800 .
C103 H10I 0.9800 .
C104 N32 1.209(17) .
N2 N3 1.360(7) .
N4 N6 1.371(7) .
N5 Co1 2.132(5) 1_545
N7 N8 1.366(8) .
N9 Co1 2.159(6) 1_544
N12 N13 1.351(7) .
N14 N15 1.4200 .
N17 N18 1.354(8) .
N22 N23 1.357(8) .
N24 Co2 2.122(6) 1_566
N25 N26 1.356(8) .
N27 Co2 2.153(5) 1_565
N28 N29 1.355(7) .
O1W H1WA 0.8500 .
O1W H1WB 0.8501 .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
O3W H3WA 0.9800 .
O3W H3WB 0.9800 .
O4W H4WA 0.8499 .
O4W H4WB 0.8501 .
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_4
C12 C7 C8 C9 -0.2(9) .
N2 C7 C8 C9 -178.6(5) .
C7 C8 C9 C10 -1.4(9) .
C8 C9 C10 C11 1.5(10) .
C8 C9 C10 N10 -179.6(6) .
C9 C10 C11 C12 -0.1(10) .
N10 C10 C11 C12 -179.1(6) .
C10 C11 C12 C7 -1.4(10) .
C8 C7 C12 C11 1.6(9) .
N2 C7 C12 C11 179.9(5) .
C18 C13 C14 C15 -0.5(10) .
N10 C13 C14 C15 178.2(6) .
C13 C14 C15 C16 -1.2(10) .
C14 C15 C16 C17 1.3(10) .
C14 C15 C16 N4 -177.4(6) .
C15 C16 C17 C18 0.2(10) .
N4 C16 C17 C18 179.0(6) .
C14 C13 C18 C17 2.1(10) .
N10 C13 C18 C17 -176.6(6) .
C16 C17 C18 C13 -2.0(10) .
C24 C19 C20 C21 -2.3(10) .
N10 C19 C20 C21 178.9(7) .
C19 C20 C21 C22 2.4(11) .
C20 C21 C22 C23 -1.5(12) .
C20 C21 C22 N7 178.7(7) .
C21 C22 C23 C24 0.5(11) .
N7 C22 C23 C24 -179.7(6) .
C20 C19 C24 C23 1.4(10) .
N10 C19 C24 C23 -179.8(6) .
C22 C23 C24 C19 -0.5(10) .
O1 C25 C27 C32 20.2(10) .
O2 C25 C27 C32 -158.1(7) .
O1 C25 C27 C28 -162.5(7) .
O2 C25 C27 C28 19.2(10) .
C32 C27 C28 C29 -2.2(11) .
C25 C27 C28 C29 -179.5(6) .
C27 C28 C29 C30 1.5(11) .
C28 C29 C30 C31 0.1(11) .
C28 C29 C30 O5 -176.5(6) .
O5 C30 C31 C32 175.4(7) .
C29 C30 C31 C32 -1.0(12) .
C28 C27 C32 C31 1.2(11) .
C25 C27 C32 C31 178.5(7) .
C30 C31 C32 C27 0.4(11) .
O4 C26 C33 C38 -162.4(7) .
O3 C26 C33 C38 14.5(9) .
O4 C26 C33 C34 15.4(9) .
O3 C26 C33 C34 -167.7(6) .
C38 C33 C34 C35 3.9(10) .
C26 C33 C34 C35 -173.9(6) .
C33 C34 C35 C36 -1.4(10) .
C34 C35 C36 O5 -179.6(6) .
C34 C35 C36 C37 -1.9(10) .
O5 C36 C37 C38 -179.8(6) .
C35 C36 C37 C38 2.6(11) .
C34 C33 C38 C37 -3.1(10) .
C26 C33 C38 C37 174.6(6) .
C36 C37 C38 C33 -0.1(11) .
N15 C42 N16 C41 -7.2(15) .
C42 N16 C41 N14 -6.2(14) .
C50 C45 C46 C47 1.4(11) .
N13 C45 C46 C47 180.0(6) .
C45 C46 C47 C48 -1.5(11) .
C46 C47 C48 C49 -1.5(11) .
C46 C47 C48 N20 179.6(7) .
C47 C48 C49 C50 4.6(11) .
N20 C48 C49 C50 -176.5(6) .
C46 C45 C50 C49 1.7(11) .
N13 C45 C50 C49 -176.9(6) .
C48 C49 C50 C45 -4.7(11) .
N20 C51 C52 C53 176.1(7) .
C56 C51 C52 C53 -1.0(10) .
C51 C52 C53 C54 -2.6(12) .
C52 C53 C54 N14 -172.4(8) .
C52 C53 C54 C55 4.3(14) .
N14 C54 C55 C56 174.3(8) .
C53 C54 C55 C56 -2.2(13) .
C54 C55 C56 C51 -1.6(12) .
N20 C51 C56 C55 -173.9(7) .
C52 C51 C56 C55 3.2(10) .
C62 C57 C58 C59 2.9(11) .
N20 C57 C58 C59 177.0(6) .
C57 C58 C59 C60 -2.6(11) .
C58 C59 C60 C61 1.3(10) .
C58 C59 C60 N17 -179.0(6) .
C59 C60 C61 C62 -0.4(10) .
N17 C60 C61 C62 179.9(6) .
C58 C57 C62 C61 -2.0(11) .
N20 C57 C62 C61 -176.2(6) .
C60 C61 C62 C57 0.8(10) .
C74 C69 C70 C71 -1.9(11) .
N23 C69 C70 C71 177.6(6) .
C69 C70 C71 C72 1.6(11) .
C70 C71 C72 C73 -1.4(11) .
C70 C71 C72 N30 -177.0(6) .
C71 C72 C73 C74 1.5(11) .
N30 C72 C73 C74 177.1(6) .
C70 C69 C74 C73 1.9(11) .
N23 C69 C74 C73 -177.5(6) .
C72 C73 C74 C69 -1.7(11) .
C80 C75 C76 C77 -0.6(11) .
N30 C75 C76 C77 179.1(6) .
C75 C76 C77 C78 1.4(11) .
C76 C77 C78 C79 -1.4(11) .
C76 C77 C78 N26 177.7(6) .
C77 C78 C79 C80 0.5(10) .
N26 C78 C79 C80 -178.5(6) .
C76 C75 C80 C79 -0.3(10) .
N30 C75 C80 C79 -180.0(7) .
C78 C79 C80 C75 0.3(10) .
C86 C81 C82 C83 -1.7(11) .
N29 C81 C82 C83 176.9(6) .
C81 C82 C83 C84 1.9(11) .
C82 C83 C84 C85 -1.2(11) .
C82 C83 C84 N30 179.3(6) .
C83 C84 C85 C86 0.2(11) .
N30 C84 C85 C86 179.7(7) .
C84 C85 C86 C81 -0.1(11) .
C82 C81 C86 C85 0.8(11) .
N29 C81 C86 C85 -177.8(6) .
O7 C87 C89 C94 -178.5(6) .
O6 C87 C89 C94 1.9(10) .
O7 C87 C89 C90 -1.5(10) .
O6 C87 C89 C90 178.9(6) .
C94 C89 C90 C91 -1.9(11) .
C87 C89 C90 C91 -179.1(7) .
C89 C90 C91 C92 2.7(12) .
C90 C91 C92 O10 173.6(7) .
C90 C91 C92 C93 -1.3(12) .
C91 C92 C93 C94 -0.7(11) .
O10 C92 C93 C94 -175.3(7) .
C90 C89 C94 C93 -0.2(11) .
C87 C89 C94 C93 176.9(7) .
C92 C93 C94 C89 1.4(11) .
C100 C95 C96 C97 3.0(10) .
O10 C95 C96 C97 177.8(6) .
C95 C96 C97 C98 -1.5(10) .
C96 C97 C98 C99 -1.4(10) .
C96 C97 C98 C88 176.0(6) .
O8 C88 C98 C97 175.1(6) .
O9 C88 C98 C97 -5.4(9) .
O8 C88 C98 C99 -7.5(9) .
O9 C88 C98 C99 172.1(6) .
C97 C98 C99 C100 3.0(10) .
C88 C98 C99 C100 -174.6(6) .
C96 C95 C100 C99 -1.4(11) .
O10 C95 C100 C99 -175.9(6) .
C98 C99 C100 C95 -1.6(11) .
N2 C1 N1 C2 0.2(7) .
N2 C1 N1 Co1 -177.3(4) .
N3 C2 N1 C1 -0.2(8) .
N3 C2 N1 Co1 177.3(5) .
N1 C1 N2 N3 -0.1(7) .
N1 C1 N2 C7 178.8(6) .
C8 C7 N2 C1 -22.2(10) .
C12 C7 N2 C1 159.4(6) .
C8 C7 N2 N3 156.6(6) .
C12 C7 N2 N3 -21.8(8) .
N1 C2 N3 N2 0.1(8) .
C1 N2 N3 C2 0.0(7) .
C7 N2 N3 C2 -179.0(6) .
N5 C3 N4 N6 0.5(8) .
N5 C3 N4 C16 174.9(6) .
C17 C16 N4 C3 -158.1(7) .
C15 C16 N4 C3 20.6(11) .
C17 C16 N4 N6 15.6(10) .
C15 C16 N4 N6 -165.6(6) .
N4 C3 N5 C4 -1.0(7) .
N4 C3 N5 Co1 -173.6(4) 1_545
N6 C4 N5 C3 1.3(8) .
N6 C4 N5 Co1 173.7(5) 1_545
N5 C4 N6 N4 -1.0(8) .
C3 N4 N6 C4 0.3(8) .
C16 N4 N6 C4 -174.7(6) .
N9 C5 N7 N8 0.7(9) .
N9 C5 N7 C22 176.2(7) .
C21 C22 N7 C5 173.4(8) .
C23 C22 N7 C5 -6.4(12) .
C21 C22 N7 N8 -11.4(11) .
C23 C22 N7 N8 168.8(7) .
N9 C6 N8 N7 0.8(11) .
C5 N7 N8 C6 -0.9(10) .
C22 N7 N8 C6 -177.1(7) .
N7 C5 N9 C6 -0.1(9) .
N7 C5 N9 Co1 174.2(5) 1_544
N8 C6 N9 C5 -0.5(11) .
N8 C6 N9 Co1 -174.8(7) 1_544
C9 C10 N10 C19 -133.1(7) .
C11 C10 N10 C19 45.8(9) .
C9 C10 N10 C13 29.7(9) .
C11 C10 N10 C13 -151.3(6) .
C24 C19 N10 C10 -130.0(7) .
C20 C19 N10 C10 48.8(9) .
C24 C19 N10 C13 66.6(8) .
C20 C19 N10 C13 -114.6(7) .
C18 C13 N10 C10 -132.6(7) .
C14 C13 N10 C10 48.7(9) .
C18 C13 N10 C19 30.6(9) .
C14 C13 N10 C19 -148.1(6) .
N13 C39 N11 C40 0.4(7) .
N13 C39 N11 Co2 142.8(4) .
N12 C40 N11 C39 -0.9(7) .
N12 C40 N11 Co2 -144.0(5) .
N11 C40 N12 N13 1.0(7) .
N11 C39 N13 N12 0.2(7) .
N11 C39 N13 C45 -174.8(6) .
C40 N12 N13 C39 -0.7(7) .
C40 N12 N13 C45 174.6(5) .
C50 C45 N13 C39 24.2(10) .
C46 C45 N13 C39 -154.4(7) .
C50 C45 N13 N12 -150.1(6) .
C46 C45 N13 N12 31.3(9) .
C55 C54 N14 C41 -136.6(11) .
C53 C54 N14 C41 40.0(14) .
C55 C54 N14 N15 18.2(17) .
C53 C54 N14 N15 -165.1(11) .
N16 C41 N14 C54 175.8(10) .
N16 C41 N14 N15 16.6(14) .
C54 N14 N15 C42 -178.9(11) .
C41 N14 N15 C42 -22.1(15) .
N16 C42 N15 N14 16.9(15) .
N19 C43 N17 N18 2.5(9) .
N19 C43 N17 C60 -175.6(6) .
C59 C60 N17 N18 6.1(9) .
C61 C60 N17 N18 -174.2(6) .
C59 C60 N17 C43 -176.0(7) .
C61 C60 N17 C43 3.7(11) .
N19 C44 N18 N17 2.0(9) .
C43 N17 N18 C44 -2.6(7) .
C60 N17 N18 C44 175.7(6) .
N17 C43 N19 C44 -1.2(9) .
N18 C44 N19 C43 -0.6(9) .
C56 C51 N20 C48 46.3(10) .
C52 C51 N20 C48 -130.7(7) .
C56 C51 N20 C57 -137.8(7) .
C52 C51 N20 C57 45.2(9) .
C49 C48 N20 C51 25.0(10) .
C47 C48 N20 C51 -156.1(7) .
C49 C48 N20 C57 -150.8(7) .
C47 C48 N20 C57 28.1(10) .
C62 C57 N20 C51 52.3(9) .
C58 C57 N20 C51 -121.8(8) .
C62 C57 N20 C48 -131.7(7) .
C58 C57 N20 C48 54.2(9) .
N23 C64 N21 C63 2.7(7) .
N23 C64 N21 Co2 -171.9(4) .
N22 C63 N21 C64 -2.0(9) .
N22 C63 N21 Co2 172.1(5) .
N21 C63 N22 N23 0.5(10) .
N21 C64 N23 N22 -2.6(8) .
N21 C64 N23 C69 -178.5(6) .
C63 N22 N23 C64 1.3(9) .
C63 N22 N23 C69 177.6(7) .
C74 C69 N23 C64 -175.5(7) .
C70 C69 N23 C64 5.0(11) .
C74 C69 N23 N22 9.1(10) .
C70 C69 N23 N22 -170.4(7) .
N26 C65 N24 C66 -1.9(7) .
N26 C65 N24 Co2 -171.6(4) 1_566
N25 C66 N24 C65 2.5(8) .
N25 C66 N24 Co2 172.4(4) 1_566
N24 C66 N25 N26 -2.0(8) .
N24 C65 N26 N25 0.8(7) .
N24 C65 N26 C78 -176.7(6) .
C66 N25 N26 C65 0.7(7) .
C66 N25 N26 C78 178.4(6) .
C77 C78 N26 C65 -21.4(10) .
C79 C78 N26 C65 157.6(7) .
C77 C78 N26 N25 161.3(6) .
C79 C78 N26 N25 -19.7(9) .
N29 C68 N27 C67 0.6(7) .
N29 C68 N27 Co2 177.9(4) 1_565
N28 C67 N27 C68 -0.8(8) .
N28 C67 N27 Co2 -178.0(5) 1_565
N27 C67 N28 N29 0.6(8) .
N27 C68 N29 N28 -0.2(8) .
N27 C68 N29 C81 -176.1(6) .
C67 N28 N29 C68 -0.3(8) .
C67 N28 N29 C81 176.1(6) .
C86 C81 N29 C68 -25.4(11) .
C82 C81 N29 C68 156.0(7) .
C86 C81 N29 N28 159.0(7) .
C82 C81 N29 N28 -19.6(9) .
C71 C72 N30 C75 136.4(7) .
C73 C72 N30 C75 -39.2(10) .
C71 C72 N30 C84 -41.6(10) .
C73 C72 N30 C84 142.8(7) .
C76 C75 N30 C72 145.0(7) .
C80 C75 N30 C72 -35.3(10) .
C76 C75 N30 C84 -37.0(10) .
C80 C75 N30 C84 142.7(7) .
C83 C84 N30 C72 135.1(7) .
C85 C84 N30 C72 -44.3(10) .
C83 C84 N30 C75 -42.9(10) .
C85 C84 N30 C75 137.6(7) .
O2 C25 O1 Co1 4.7(12) .
C27 C25 O1 Co1 -173.5(5) .
C31 C30 O5 C36 54.7(10) .
C29 C30 O5 C36 -128.7(7) .
C37 C36 O5 C30 34.3(9) .
C35 C36 O5 C30 -148.0(6) .
O7 C87 O6 Co2 2.4(10) .
C89 C87 O6 Co2 -178.1(4) .
C91 C92 O10 C95 154.2(7) .
C93 C92 O10 C95 -30.9(11) .
C100 C95 O10 C92 -44.7(10) .
C96 C95 O10 C92 140.6(7) .
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 -0.077 -0.069 0.017 51 9 ' '
2 0.591 0.653 0.325 48 7 ' '
3 0.562 0.125 0.905 22 6 ' '
4 0.850 0.250 0.298 7 0 ' '
5 0.850 0.364 0.297 8 1 ' '
6 0.879 0.850 0.425 13 1 ' '
