#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:51:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179600 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/64/4506464.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_4506464
loop_
_publ_author_name
'Zhang, Ming-Dao'
'Di, Chang-Miao'
'Qin, Ling'
'Yao, Xiao-Qiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Diverse Structures of Metal--Organic Frameworks Based on a New Star-Like
 Tri(4-pyridylphenyl)amine Ligand
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3957
_journal_paper_doi               10.1021/cg300386p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C86 H78 Co2 N8 O9'
_chemical_formula_sum            'C86 H78 Co2 N8 O9'
_chemical_formula_weight         1485.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.591(2)
_cell_angle_beta                 100.939(2)
_cell_angle_gamma                91.078(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0956(15)
_cell_length_b                   13.3473(15)
_cell_length_c                   21.610(2)
_cell_measurement_reflns_used    5226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.155
_cell_measurement_theta_min      2.219
_cell_volume                     3596.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19173
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     970
_refine_ls_number_reflns         13730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                9815
_reflns_number_total             13730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300386p_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4506464
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0518(2) 1.3934(2) 0.22769(14) 0.0370(7) Uani 1 1 d . . .
C2 C 0.9873(3) 1.4716(3) 0.24522(16) 0.0470(8) Uani 1 1 d . . .
H2 H 0.9722 1.5194 0.2202 0.056 Uiso 1 1 calc R . .
C3 C 0.9456(3) 1.4787(3) 0.29978(14) 0.0430(7) Uani 1 1 d . . .
H3 H 0.9002 1.5300 0.3098 0.052 Uiso 1 1 calc R . .
C4 C 1.0251(3) 1.3370(3) 0.32097(16) 0.0492(8) Uani 1 1 d . . .
H4 H 1.0367 1.2892 0.3463 0.059 Uiso 1 1 calc R . .
C5 C 1.0676(3) 1.3247(3) 0.26696(16) 0.0470(8) Uani 1 1 d . . .
H5 H 1.1080 1.2691 0.2563 0.056 Uiso 1 1 calc R . .
C6 C 1.2343(3) 1.7024(3) -0.11532(15) 0.0517(9) Uani 1 1 d . . .
C7 C 1.3019(3) 1.7160(3) -0.15623(17) 0.0567(10) Uani 1 1 d . . .
H7 H 1.3482 1.6659 -0.1670 0.068 Uiso 1 1 calc R . .
C8 C 1.3007(4) 1.8016(3) -0.1804(2) 0.0637(10) Uani 1 1 d . . .
H8 H 1.3494 1.8091 -0.2055 0.076 Uiso 1 1 calc R . .
C9 C 1.1692(4) 1.8626(4) -0.1336(2) 0.0671(11) Uani 1 1 d . . .
H9 H 1.1215 1.9126 -0.1261 0.080 Uiso 1 1 calc R . .
C10 C 1.1655(4) 1.7805(3) -0.1049(2) 0.0654(11) Uani 1 1 d . . .
H10 H 1.1173 1.7774 -0.0787 0.079 Uiso 1 1 calc R . .
C11 C 1.5381(3) 1.0737(3) -0.06141(19) 0.0570(9) Uani 1 1 d . . .
C12 C 1.6183(3) 1.0461(3) -0.0188(2) 0.0635(10) Uani 1 1 d . . .
H12 H 1.6243 1.0752 0.0253 0.076 Uiso 1 1 calc R . .
C13 C 1.6899(3) 0.9779(3) -0.0381(2) 0.0634(10) Uani 1 1 d . . .
H13 H 1.7444 0.9649 -0.0072 0.076 Uiso 1 1 calc R . .
C14 C 1.6095(3) 0.9539(4) -0.1424(2) 0.0752(13) Uani 1 1 d . . .
H14 H 1.6059 0.9241 -0.1863 0.090 Uiso 1 1 calc R . .
C15 C 1.5347(3) 1.0236(3) -0.1248(2) 0.0713(12) Uani 1 1 d . . .
H15 H 1.4817 1.0358 -0.1569 0.086 Uiso 1 1 calc R . .
C16 C 1.1998(3) 1.3763(3) 0.06477(15) 0.0427(7) Uani 1 1 d . . .
C17 C 1.1786(3) 1.4713(3) 0.10148(16) 0.0512(9) Uani 1 1 d . . .
H17 H 1.1966 1.5323 0.0912 0.061 Uiso 1 1 calc R . .
C18 C 1.1305(3) 1.4738(3) 0.15353(17) 0.0489(8) Uani 1 1 d . . .
H18 H 1.1162 1.5374 0.1777 0.059 Uiso 1 1 calc R . .
C19 C 1.1032(2) 1.3860(2) 0.17081(14) 0.0368(7) Uani 1 1 d . . .
C20 C 1.1281(3) 1.2945(3) 0.13533(16) 0.0485(8) Uani 1 1 d . . .
H20 H 1.1139 1.2340 0.1474 0.058 Uiso 1 1 calc R . .
C21 C 1.1743(3) 1.2882(3) 0.08149(15) 0.0456(8) Uani 1 1 d . . .
H21 H 1.1875 1.2242 0.0572 0.055 Uiso 1 1 calc R . .
C22 C 1.2438(3) 1.4525(3) -0.02194(15) 0.0449(8) Uani 1 1 d . . .
C23 C 1.3323(3) 1.4913(3) -0.03717(17) 0.0504(8) Uani 1 1 d . . .
H23 H 1.3960 1.4643 -0.0254 0.060 Uiso 1 1 calc R . .
C24 C 1.3275(3) 1.5683(3) -0.06910(16) 0.0476(8) Uani 1 1 d . . .
H24 H 1.3874 1.5899 -0.0809 0.057 Uiso 1 1 calc R . .
C25 C 1.2349(3) 1.6155(3) -0.08468(15) 0.0467(8) Uani 1 1 d . . .
C26 C 1.1480(3) 1.5763(3) -0.06900(18) 0.0555(9) Uani 1 1 d . . .
H26 H 1.0849 1.6053 -0.0794 0.067 Uiso 1 1 calc R . .
C27 C 1.1499(3) 1.4978(3) -0.03921(18) 0.0557(9) Uani 1 1 d . . .
H27 H 1.0888 1.4736 -0.0301 0.067 Uiso 1 1 calc R . .
C28 C 1.3198(3) 1.2955(3) -0.00519(16) 0.0457(8) Uani 1 1 d . . .
C29 C 1.4004(3) 1.2754(3) 0.03944(18) 0.0551(9) Uani 1 1 d . . .
H29 H 1.4079 1.3109 0.0827 0.066 Uiso 1 1 calc R . .
C30 C 1.4704(3) 1.2045(3) 0.02228(18) 0.0559(9) Uani 1 1 d . . .
H30 H 1.5245 1.1930 0.0540 0.067 Uiso 1 1 calc R . .
C31 C 1.4623(3) 1.1494(3) -0.04165(17) 0.0497(8) Uani 1 1 d . . .
C32 C 1.3824(3) 1.1698(3) -0.08575(18) 0.0569(9) Uani 1 1 d . . .
H32 H 1.3744 1.1338 -0.1290 0.068 Uiso 1 1 calc R . .
C33 C 1.3118(3) 1.2427(3) -0.06878(17) 0.0550(9) Uani 1 1 d . . .
H33 H 1.2589 1.2558 -0.1007 0.066 Uiso 1 1 calc R . .
C34 C 0.5054(3) 0.7537(2) 0.69118(14) 0.0423(8) Uani 1 1 d . . .
C35 C 0.6029(3) 0.7950(3) 0.68664(17) 0.0478(8) Uani 1 1 d . . .
H35 H 0.6639 0.7664 0.7020 0.057 Uiso 1 1 calc R . .
C36 C 0.6072(3) 0.8769(3) 0.65967(15) 0.0444(8) Uani 1 1 d . C .
H36 H 0.6724 0.9013 0.6564 0.053 Uiso 1 1 calc R . .
C37 C 0.4331(3) 0.8883(2) 0.64473(14) 0.0396(7) Uani 1 1 d . C .
H37 H 0.3743 0.9220 0.6318 0.048 Uiso 1 1 calc R . .
C38 C 0.4196(3) 0.8050(3) 0.66974(16) 0.0438(8) Uani 1 1 d . . .
H38 H 0.3532 0.7828 0.6724 0.053 Uiso 1 1 calc R . .
C39 C 0.1002(3) 0.1319(3) 0.74036(17) 0.0564(9) Uani 1 1 d . . .
C40 C 0.0000(3) 0.1623(3) 0.71530(18) 0.0562(9) Uani 1 1 d . . .
H40 H -0.0063 0.2260 0.7050 0.067 Uiso 1 1 calc R . .
C41 C -0.0875(4) 0.0976(3) 0.7062(2) 0.0674(11) Uani 1 1 d . . .
H41 H -0.1520 0.1189 0.6896 0.081 Uiso 1 1 calc R . .
C42 C 0.0093(4) -0.0231(4) 0.7397(2) 0.0721(12) Uani 1 1 d . . .
H42 H 0.0131 -0.0895 0.7462 0.086 Uiso 1 1 calc R . .
C43 C 0.0996(4) 0.0359(3) 0.7509(2) 0.0651(11) Uani 1 1 d . . .
H43 H 0.1623 0.0098 0.7660 0.078 Uiso 1 1 calc R . .
C44 C 0.8403(3) 0.2113(3) 0.8876(2) 0.0625(10) Uani 1 1 d . . .
C45 C 0.8425(4) 0.1506(3) 0.9290(2) 0.0672(11) Uani 1 1 d . . .
H45 H 0.7828 0.1394 0.9445 0.081 Uiso 1 1 calc R . .
C46 C 0.9330(4) 0.1039(4) 0.9492(2) 0.0682(11) Uani 1 1 d . . .
H46 H 0.9256 0.0559 0.9733 0.082 Uiso 1 1 calc R . .
C47 C 1.0258(4) 0.1875(3) 0.9016(2) 0.0690(11) Uani 1 1 d . . .
H47 H 1.0897 0.2035 0.8923 0.083 Uiso 1 1 calc R . .
C48 C 0.9401(3) 0.2339(3) 0.8775(2) 0.0663(11) Uani 1 1 d . . .
H48 H 0.9481 0.2820 0.8536 0.080 Uiso 1 1 calc R . .
C49 C 0.4943(3) 0.6612(3) 0.71682(15) 0.0424(8) Uani 1 1 d . . .
C50 C 0.4093(3) 0.5931(3) 0.69471(15) 0.0463(8) Uani 1 1 d . . .
H50 H 0.3555 0.6074 0.6638 0.056 Uiso 1 1 calc R . .
C51 C 0.3985(3) 0.5047(3) 0.71532(16) 0.0482(8) Uani 1 1 d . . .
H51 H 0.3385 0.4609 0.6988 0.058 Uiso 1 1 calc R . .
C52 C 0.4795(3) 0.4807(3) 0.76197(16) 0.0480(8) Uani 1 1 d . . .
C53 C 0.5653(3) 0.5508(3) 0.78574(16) 0.0536(10) Uani 1 1 d . . .
H53 H 0.6182 0.5382 0.8177 0.064 Uiso 1 1 calc R . .
C54 C 0.5748(3) 0.6373(3) 0.76406(16) 0.0502(9) Uani 1 1 d . . .
H54 H 0.6346 0.6813 0.7803 0.060 Uiso 1 1 calc R . .
C55 C 0.3794(3) 0.3271(3) 0.77266(16) 0.0468(8) Uani 1 1 d . . .
C56 C 0.2869(3) 0.3673(3) 0.78405(17) 0.0508(9) Uani 1 1 d . . .
H56 H 0.2848 0.4383 0.7993 0.061 Uiso 1 1 calc R . .
C57 C 0.1975(3) 0.3049(3) 0.77334(17) 0.0526(9) Uani 1 1 d . . .
H57 H 0.1358 0.3340 0.7811 0.063 Uiso 1 1 calc R . .
C58 C 0.1988(3) 0.1995(3) 0.75112(17) 0.0506(9) Uani 1 1 d . . .
C59 C 0.2898(3) 0.1601(3) 0.74202(19) 0.0571(10) Uani 1 1 d . . .
H59 H 0.2928 0.0888 0.7295 0.068 Uiso 1 1 calc R . .
C60 C 0.3782(3) 0.2222(3) 0.7507(2) 0.0584(10) Uani 1 1 d . . .
H60 H 0.4390 0.1924 0.7415 0.070 Uiso 1 1 calc R . .
C61 C 0.7437(3) 0.2583(3) 0.86086(19) 0.0559(9) Uani 1 1 d . . .
C62 C 0.7273(3) 0.2709(3) 0.79821(19) 0.0597(10) Uani 1 1 d . . .
H62 H 0.7763 0.2495 0.7727 0.072 Uiso 1 1 calc R . .
C63 C 0.6398(3) 0.3147(3) 0.7729(2) 0.0624(11) Uani 1 1 d . . .
H63 H 0.6296 0.3218 0.7304 0.075 Uiso 1 1 calc R . .
C64 C 0.5676(3) 0.3478(3) 0.81006(17) 0.0506(9) Uani 1 1 d . . .
C65 C 0.5825(3) 0.3335(3) 0.87223(17) 0.0508(9) Uani 1 1 d . . .
H65 H 0.5332 0.3545 0.8976 0.061 Uiso 1 1 calc R . .
C66 C 0.6687(3) 0.2888(3) 0.89685(18) 0.0483(8) Uani 1 1 d . . .
H66 H 0.6770 0.2789 0.9386 0.058 Uiso 1 1 calc R . .
C67 C 0.7192(2) 1.3314(2) 0.56203(16) 0.0377(7) Uani 1 1 d . . .
C69 C 0.6086(3) 1.4084(3) 0.48336(18) 0.0486(8) Uani 1 1 d . . .
H69A H 0.5756 1.4730 0.4838 0.058 Uiso 1 1 calc R A 1
H69B H 0.6211 1.3805 0.4400 0.058 Uiso 1 1 calc R A 1
C70 C 0.5394(3) 1.3347(3) 0.50027(19) 0.0505(9) Uani 1 1 d . C .
H70A H 0.5219 1.2729 0.4651 0.061 Uiso 1 1 calc R B 1
H70B H 0.4754 1.3658 0.5086 0.061 Uiso 1 1 calc R B 1
C72 C 0.8053(2) 1.4460(2) 0.50382(17) 0.0377(7) Uani 1 1 d . . .
C68A C 0.7125(2) 1.4280(2) 0.53272(16) 0.0388(7) Uani 0.566(8) 1 d P C 1
H68A H 0.7098 1.4848 0.5658 0.047 Uiso 0.566(8) 1 d PR C 1
C71A C 0.6023(2) 1.3078(2) 0.56305(17) 0.0397(7) Uani 0.566(8) 1 d P C 1
C73A C 0.5577(5) 1.3840(5) 0.6113(4) 0.057(2) Uani 0.566(8) 1 d P C 1
H73A H 0.4859 1.3634 0.6083 0.085 Uiso 0.566(8) 1 calc PR C 1
H73B H 0.5623 1.4510 0.6025 0.085 Uiso 0.566(8) 1 calc PR C 1
H73C H 0.5960 1.3868 0.6543 0.085 Uiso 0.566(8) 1 calc PR C 1
C68B C 0.7125(2) 1.4280(2) 0.53272(16) 0.0388(7) Uani 0.434(8) 1 d P C 2
C71B C 0.6023(2) 1.3078(2) 0.56305(17) 0.0397(7) Uani 0.434(8) 1 d P C 2
H71B H 0.5841 1.3496 0.5978 0.048 Uiso 0.434(8) 1 d PR C 2
C73B C 0.6981(7) 1.5228(6) 0.5875(4) 0.047(2) Uani 0.434(8) 1 d P C 2
H73D H 0.6939 1.5836 0.5708 0.071 Uiso 0.434(8) 1 calc PR C 2
H73E H 0.7565 1.5320 0.6231 0.071 Uiso 0.434(8) 1 calc PR C 2
H73F H 0.6352 1.5112 0.6021 0.071 Uiso 0.434(8) 1 calc PR C 2
C74 C 0.7908(3) 1.3470(3) 0.62997(19) 0.0653(11) Uani 1 1 d . C .
H74A H 0.7857 1.2857 0.6454 0.098 Uiso 1 1 calc R . .
H74B H 0.7695 1.4044 0.6597 0.098 Uiso 1 1 calc R . .
H74C H 0.8617 1.3607 0.6268 0.098 Uiso 1 1 calc R . .
C75 C 0.7595(3) 1.2417(3) 0.51572(18) 0.0485(8) Uani 1 1 d . C .
H75A H 0.8300 1.2592 0.5136 0.073 Uiso 1 1 calc R . .
H75B H 0.7163 1.2294 0.4731 0.073 Uiso 1 1 calc R . .
H75C H 0.7574 1.1804 0.5316 0.073 Uiso 1 1 calc R . .
C76 C 0.5747(2) 1.1973(2) 0.56334(15) 0.0345(6) Uani 1 1 d . . .
C77 C 0.7943(3) 0.7934(3) 0.47411(17) 0.0448(8) Uani 1 1 d . . .
C79 C 0.8756(3) 0.9581(3) 0.54006(18) 0.0510(9) Uani 1 1 d . . .
H79A H 0.8501 0.9707 0.5804 0.061 Uiso 1 1 calc R D 1
H79B H 0.9042 1.0229 0.5354 0.061 Uiso 1 1 calc R D 1
C80 C 0.9636(3) 0.8728(3) 0.53922(18) 0.0497(8) Uani 1 1 d . F .
H80A H 1.0285 0.9003 0.5324 0.060 Uiso 1 1 calc R E 1
H80B H 0.9768 0.8506 0.5795 0.060 Uiso 1 1 calc R E 1
C82 C 0.6826(2) 0.9466(2) 0.49134(15) 0.0350(7) Uani 1 1 d . . .
C78A C 0.7886(2) 0.9107(2) 0.48255(16) 0.0381(7) Uani 0.623(8) 1 d P F 1
H78A H 0.8056 0.9271 0.4462 0.046 Uiso 0.623(8) 1 d PR F 1
C81A C 0.9146(2) 0.7854(2) 0.48276(15) 0.0365(7) Uani 0.623(8) 1 d P F 1
C83A C 0.9331(5) 0.8009(5) 0.4182(3) 0.0544(19) Uani 0.623(8) 1 d P F 1
H83C H 0.8733 0.8292 0.3971 0.065 Uiso 0.623(8) 1 calc PR F 1
H83D H 0.9445 0.7357 0.3911 0.065 Uiso 0.623(8) 1 calc PR F 1
H83A H 0.9933 0.8477 0.4257 0.065 Uiso 0.623(8) 1 calc PR F 1
C78B C 0.7886(2) 0.9107(2) 0.48255(16) 0.0381(7) Uani 0.377(8) 1 d P F 2
C81B C 0.9146(2) 0.7854(2) 0.48276(15) 0.0365(7) Uani 0.377(8) 1 d P F 2
H81B H 0.9316 0.7961 0.4441 0.044 Uiso 0.377(8) 1 d PR F 2
C83B C 0.8228(7) 0.9427(9) 0.4246(5) 0.055(3) Uani 0.377(8) 1 d P F 2
H83E H 0.8975 0.9487 0.4318 0.066 Uiso 0.377(8) 1 calc PR F 2
H83F H 0.7960 1.0080 0.4210 0.066 Uiso 0.377(8) 1 calc PR F 2
H83B H 0.7961 0.8913 0.3853 0.066 Uiso 0.377(8) 1 calc PR F 2
C84 C 0.7329(4) 0.7319(3) 0.4070(2) 0.0755(14) Uani 1 1 d . F .
H84D H 0.6929 0.6746 0.4124 0.113 Uiso 1 1 calc R . .
H84E H 0.7808 0.7067 0.3793 0.113 Uiso 1 1 calc R . .
H84F H 0.6868 0.7762 0.3877 0.113 Uiso 1 1 calc R . .
C85 C 0.7534(3) 0.7557(3) 0.5282(2) 0.0590(10) Uani 1 1 d . F .
H85A H 0.7957 0.7884 0.5697 0.089 Uiso 1 1 calc R . .
H85B H 0.7567 0.6821 0.5207 0.089 Uiso 1 1 calc R . .
H85C H 0.6825 0.7732 0.5276 0.089 Uiso 1 1 calc R . .
C86 C 0.9423(2) 0.6774(2) 0.48761(13) 0.0294(6) Uani 1 1 d . . .
Co1 Co 0.94547(3) 1.45598(3) 0.434814(18) 0.02907(10) Uani 1 1 d . . .
Co2 Co 0.52928(3) 1.01970(3) 0.573016(19) 0.03072(10) Uani 1 1 d . . .
N1 N 0.96729(19) 1.4160(2) 0.33836(12) 0.0351(5) Uani 1 1 d . C .
N2 N 1.2341(3) 1.8753(3) -0.17033(17) 0.0676(9) Uani 1 1 d . . .
N3 N 1.6824(3) 0.9295(3) -0.10097(17) 0.0645(9) Uani 1 1 d . . .
N4 N 0.5245(2) 0.9247(2) 0.63758(11) 0.0378(6) Uani 1 1 d . . .
N5 N -0.0836(3) 0.0083(3) 0.72006(19) 0.0741(10) Uani 1 1 d . . .
N6 N 1.0208(3) 0.1171(3) 0.93979(17) 0.0651(9) Uani 1 1 d . . .
N7 N 1.2494(2) 1.3732(2) 0.01020(14) 0.0515(7) Uani 1 1 d . . .
N8 N 0.4746(3) 0.3921(2) 0.78642(15) 0.0516(7) Uani 1 1 d . . .
O1 O 0.88863(17) 1.48717(18) 0.54271(12) 0.0473(6) Uani 1 1 d . . .
O2 O 0.79697(18) 1.4186(2) 0.44097(12) 0.0516(6) Uani 1 1 d . C .
O3 O 0.59089(18) 1.16850(17) 0.61537(10) 0.0420(5) Uani 1 1 d . C .
O4 O 0.54026(17) 1.13220(15) 0.51095(10) 0.0364(5) Uani 1 1 d . . .
O5 O 0.65919(16) 0.96448(17) 0.54555(10) 0.0381(5) Uani 1 1 d . F .
O6 O 0.61912(16) 0.95194(15) 0.43854(10) 0.0334(4) Uani 1 1 d . . .
O7 O 0.92088(17) 0.60421(16) 0.43731(10) 0.0371(5) Uani 1 1 d . . .
O8 O 0.99528(16) 0.66869(15) 0.54094(9) 0.0345(4) Uani 1 1 d . . .
O9 O 0.8175(2) 0.8871(2) 0.78924(15) 0.0742(8) Uani 1 1 d . . .
H9B H 0.8379 0.9340 0.7728 0.089 Uiso 1 1 d R . .
H9C H 0.7948 0.9148 0.8232 0.089 Uiso 1 1 d 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'
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
C5 C1 C2 115.9(3) . .
C5 C1 C19 122.4(3) . .
C2 C1 C19 121.7(3) . .
C3 C2 C1 119.9(3) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
N1 C3 C2 122.8(3) . .
N1 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
N1 C4 C5 121.5(3) . .
N1 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C1 121.3(3) . .
C4 C5 H5 119.4 . .
C1 C5 H5 119.4 . .
C10 C6 C7 114.2(3) . .
C10 C6 C25 121.7(4) . .
C7 C6 C25 124.0(3) . .
C8 C7 C6 120.9(4) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
N2 C8 C7 124.1(4) . .
N2 C8 H8 117.9 . .
C7 C8 H8 117.9 . .
N2 C9 C10 125.2(4) . .
N2 C9 H9 117.4 . .
C10 C9 H9 117.4 . .
C9 C10 C6 119.8(4) . .
C9 C10 H10 120.1 . .
C6 C10 H10 120.1 . .
C15 C11 C12 113.2(4) . .
C15 C11 C31 122.6(4) . .
C12 C11 C31 124.2(4) . .
C13 C12 C11 123.5(4) . .
C13 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
N3 C13 C12 121.1(4) . .
N3 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
N3 C14 C15 123.2(4) . .
N3 C14 H14 118.4 . .
C15 C14 H14 118.4 . .
C11 C15 C14 121.4(4) . .
C11 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C21 C16 C17 119.3(3) . .
C21 C16 N7 121.3(3) . .
C17 C16 N7 119.3(3) . .
C18 C17 C16 119.1(3) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C19 C18 C17 122.6(3) . .
C19 C18 H18 118.7 . .
C17 C18 H18 118.7 . .
C20 C19 C18 117.0(3) . .
C20 C19 C1 122.8(3) . .
C18 C19 C1 120.2(3) . .
C19 C20 C21 122.3(3) . .
C19 C20 H20 118.9 . .
C21 C20 H20 118.9 . .
C16 C21 C20 119.7(3) . .
C16 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C23 C22 N7 120.7(3) . .
C23 C22 C27 117.2(3) . .
N7 C22 C27 122.0(3) . .
C24 C23 C22 121.2(3) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C25 121.7(3) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C26 C25 C24 116.3(3) . .
C26 C25 C6 123.5(3) . .
C24 C25 C6 120.2(3) . .
C27 C26 C25 123.1(4) . .
C27 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
C26 C27 C22 120.4(4) . .
C26 C27 H27 119.8 . .
C22 C27 H27 119.8 . .
C29 C28 C33 117.5(3) . .
C29 C28 N7 123.4(3) . .
C33 C28 N7 118.9(3) . .
C28 C29 C30 121.8(3) . .
C28 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C29 C30 C31 121.2(4) . .
C29 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C32 C31 C30 116.7(3) . .
C32 C31 C11 121.2(3) . .
C30 C31 C11 122.1(4) . .
C31 C32 C33 122.4(3) . .
C31 C32 H32 118.8 . .
C33 C32 H32 118.8 . .
C28 C33 C32 120.3(4) . .
C28 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C38 C34 C35 115.7(3) . .
C38 C34 C49 121.7(3) . .
C35 C34 C49 122.6(3) . .
C36 C35 C34 119.6(3) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
N4 C36 C35 124.7(3) . .
N4 C36 H36 117.7 . .
C35 C36 H36 117.7 . .
N4 C37 C38 124.7(3) . .
N4 C37 H37 117.6 . .
C38 C37 H37 117.6 . .
C37 C38 C34 119.8(3) . .
C37 C38 H38 120.1 . .
C34 C38 H38 120.1 . .
C43 C39 C40 114.3(3) . .
C43 C39 C58 123.1(3) . .
C40 C39 C58 122.6(3) . .
C41 C40 C39 120.3(3) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
N5 C41 C40 122.5(4) . .
N5 C41 H41 118.7 . .
C40 C41 H41 118.7 . .
N5 C42 C43 123.8(4) . .
N5 C42 H42 118.1 . .
C43 C42 H42 118.1 . .
C39 C43 C42 121.3(4) . .
C39 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C45 C44 C48 112.2(4) . .
C45 C44 C61 123.4(4) . .
C48 C44 C61 124.1(4) . .
C44 C45 C46 120.9(4) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
N6 C46 C45 129.2(5) . .
N6 C46 H46 115.4 . .
C45 C46 H46 115.4 . .
C48 C47 N6 122.4(4) . .
C48 C47 H47 118.8 . .
N6 C47 H47 118.8 . .
C47 C48 C44 122.1(4) . .
C47 C48 H48 118.9 . .
C44 C48 H48 118.9 . .
C50 C49 C54 116.7(3) . .
C50 C49 C34 122.2(3) . .
C54 C49 C34 121.1(3) . .
C49 C50 C51 123.7(3) . .
C49 C50 H50 118.2 . .
C51 C50 H50 118.2 . .
C50 C51 C52 119.4(4) . .
C50 C51 H51 120.3 . .
C52 C51 H51 120.3 . .
C53 C52 N8 119.5(3) . .
C53 C52 C51 117.2(3) . .
N8 C52 C51 123.3(3) . .
C54 C53 C52 122.4(3) . .
C54 C53 H53 118.8 . .
C52 C53 H53 118.8 . .
C53 C54 C49 120.6(4) . .
C53 C54 H54 119.7 . .
C49 C54 H54 119.7 . .
C60 C55 C56 116.8(4) . .
C60 C55 N8 121.5(3) . .
C56 C55 N8 121.6(3) . .
C57 C56 C55 121.4(3) . .
C57 C56 H56 119.3 . .
C55 C56 H56 119.3 . .
C56 C57 C58 120.4(4) . .
C56 C57 H57 119.8 . .
C58 C57 H57 119.8 . .
C59 C58 C57 118.1(4) . .
C59 C58 C39 122.2(3) . .
C57 C58 C39 119.7(3) . .
C58 C59 C60 121.6(4) . .
C58 C59 H59 119.2 . .
C60 C59 H59 119.2 . .
C55 C60 C59 121.5(4) . .
C55 C60 H60 119.2 . .
C59 C60 H60 119.2 . .
C66 C61 C62 118.0(4) . .
C66 C61 C44 121.9(4) . .
C62 C61 C44 120.2(4) . .
C63 C62 C61 121.1(4) . .
C63 C62 H62 119.4 . .
C61 C62 H62 119.4 . .
C64 C63 C62 120.1(4) . .
C64 C63 H63 119.9 . .
C62 C63 H63 119.9 . .
C63 C64 C65 119.0(4) . .
C63 C64 N8 122.9(3) . .
C65 C64 N8 118.1(3) . .
C66 C65 C64 120.7(4) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C65 C66 C61 121.0(3) . .
C65 C66 H66 119.5 . .
C61 C66 H66 119.5 . .
C75 C67 C74 107.3(3) . .
C75 C67 C68A 109.4(3) . .
C74 C67 C68A 115.5(3) . .
C75 C67 C71A 110.6(3) . .
C74 C67 C71A 112.5(3) . .
C68A C67 C71A 101.5(2) . .
C70 C69 C68A 109.5(3) . .
C70 C69 H69A 109.8 . .
C68A C69 H69A 109.8 . .
C70 C69 H69B 109.8 . .
C68A C69 H69B 109.8 . .
H69A C69 H69B 108.2 . .
C69 C70 C71A 105.8(3) . .
C69 C70 H70A 110.6 . .
C71A C70 H70A 110.6 . .
C69 C70 H70B 110.6 . .
C71A C70 H70B 110.6 . .
H70A C70 H70B 108.7 . .
O1 C72 O2 123.2(3) . .
O1 C72 C68A 117.5(3) . .
O2 C72 C68A 119.3(3) . .
C72 C68A C69 113.7(3) . .
C72 C68A C67 113.3(3) . .
C69 C68A C67 104.3(3) . .
C72 C68A H68A 107.8 . .
C69 C68A H68A 109.9 . .
C67 C68A H68A 107.6 . .
C73A C71A C76 112.4(4) . .
C73A C71A C67 115.4(4) . .
C76 C71A C67 114.6(2) . .
C73A C71A C70 97.4(4) . .
C76 C71A C70 110.3(3) . .
C67 C71A C70 104.9(3) . .
C73A C71A H71B 10.9 . .
C76 C71A H71B 108.2 . .
C67 C71A H71B 110.5 . .
C70 C71A H71B 108.3 . .
C71A C73A H73A 109.5 . .
C71A C73A H73B 109.5 . .
H73A C73A H73B 109.5 . .
C71A C73A H73C 109.5 . .
H73A C73A H73C 109.5 . .
H73B C73A H73C 109.5 . .
C71A C73A H71B 15.6 . .
H73A C73A H71B 115.4 . .
H73B C73A H71B 117.8 . .
H73C C73A H71B 93.9 . .
H68A C73B H73D 109.1 . .
H68A C73B H73E 103.8 . .
H73D C73B H73E 109.5 . .
H68A C73B H73F 115.3 . .
H73D C73B H73F 109.5 . .
H73E C73B H73F 109.5 . .
C67 C74 H74A 109.5 . .
C67 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C67 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C67 C75 H75A 109.5 . .
C67 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C67 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O4 C76 O3 119.1(3) . .
O4 C76 C71A 120.1(3) . .
O3 C76 C71A 120.7(3) . .
O4 C76 Co2 64.17(15) . .
O3 C76 Co2 55.18(15) . .
C71A C76 Co2 175.6(2) . .
C78A C77 C84 112.0(3) . .
C78A C77 C85 112.0(3) . .
C84 C77 C85 109.0(3) . .
C78A C77 C81A 99.9(3) . .
C84 C77 C81A 113.6(3) . .
C85 C77 C81A 110.2(3) . .
C78A C79 C80 105.1(3) . .
C78A C79 H79A 110.7 . .
C80 C79 H79A 110.7 . .
C78A C79 H79B 110.7 . .
C80 C79 H79B 110.7 . .
H79A C79 H79B 108.8 . .
C81A C80 C79 103.0(3) . .
C81A C80 H80A 111.2 . .
C79 C80 H80A 111.2 . .
C81A C80 H80B 111.2 . .
C79 C80 H80B 111.2 . .
H80A C80 H80B 109.1 . .
O5 C82 O6 124.1(3) . .
O5 C82 C78A 120.5(3) . .
O6 C82 C78A 115.3(3) . .
C82 C78A C79 113.6(3) . .
C82 C78A C77 112.5(3) . .
C79 C78A C77 104.7(3) . .
C82 C78A H78A 110.3 . .
C79 C78A H78A 107.5 . .
C77 C78A H78A 107.8 . .
C80 C81A C86 116.6(3) . .
C80 C81A C83A 112.5(3) . .
C86 C81A C83A 108.7(3) . .
C80 C81A C77 106.7(3) . .
C86 C81A C77 110.0(2) . .
C83A C81A C77 101.2(3) . .
C80 C81A H81B 109.6 . .
C86 C81A H81B 107.9 . .
C83A C81A H81B 4.4 . .
C77 C81A H81B 105.4 . .
C81A C83A H83C 109.5 . .
C81A C83A H83D 109.5 . .
H83C C83A H83D 109.5 . .
C81A C83A H83A 109.5 . .
H83C C83A H83A 109.5 . .
H83D C83A H83A 109.5 . .
C81A C83A H81B 7.2 . .
H83C C83A H81B 115.5 . .
H83D C83A H81B 109.5 . .
H83A C83A H81B 103.1 . .
H78A C83B H83E 113.7 . .
H78A C83B H83F 110.2 . .
H83E C83B H83F 109.5 . .
H78A C83B H83B 104.4 . .
H83E C83B H83B 109.5 . .
H83F C83B H83B 109.5 . .
C77 C84 H84D 109.5 . .
C77 C84 H84E 109.5 . .
H84D C84 H84E 109.5 . .
C77 C84 H84F 109.5 . .
H84D C84 H84F 109.5 . .
H84E C84 H84F 109.5 . .
C77 C85 H85A 109.5 . .
C77 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C77 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O8 C86 O7 123.7(3) . .
O8 C86 C81A 116.8(3) . .
O7 C86 C81A 119.1(3) . .
O8 Co1 O7 160.67(9) 2_776 1_565
O8 Co1 O2 95.33(9) 2_776 .
O7 Co1 O2 94.39(10) 1_565 .
O8 Co1 N1 96.00(9) 2_776 .
O7 Co1 N1 95.84(9) 1_565 .
O2 Co1 N1 111.78(10) . .
O8 Co1 O1 82.90(9) 2_776 2_786
O7 Co1 O1 83.21(9) 1_565 2_786
O2 Co1 O1 164.22(10) . 2_786
N1 Co1 O1 83.99(10) . 2_786
O8 Co1 Co1 79.31(6) 2_776 2_786
O7 Co1 Co1 81.94(6) 1_565 2_786
O2 Co1 Co1 106.28(7) . 2_786
N1 Co1 Co1 141.92(7) . 2_786
O1 Co1 Co1 57.95(7) 2_786 2_786
O6 Co2 O5 156.13(9) 2_676 .
O6 Co2 O3 98.04(9) 2_676 .
O5 Co2 O3 96.35(9) . .
O6 Co2 N4 96.11(9) 2_676 .
O5 Co2 N4 94.80(9) . .
O3 Co2 N4 115.33(9) . .
O6 Co2 O4 84.86(8) 2_676 .
O5 Co2 O4 86.01(8) . .
O3 Co2 O4 59.93(8) . .
N4 Co2 O4 175.27(9) . .
O6 Co2 O4 81.29(8) 2_676 2_676
O5 Co2 O4 78.52(8) . 2_676
O3 Co2 O4 159.23(7) . 2_676
N4 Co2 O4 85.29(9) . 2_676
O4 Co2 O4 99.44(6) . 2_676
O6 Co2 C76 90.16(9) 2_676 .
O5 Co2 C76 92.88(9) . .
O3 Co2 C76 30.01(9) . .
N4 Co2 C76 145.27(10) . .
O4 Co2 C76 30.00(9) . .
O4 Co2 C76 129.44(8) 2_676 .
C3 N1 C4 118.5(2) . .
C3 N1 Co1 121.51(16) . .
C4 N1 Co1 118.36(15) . .
C9 N2 C8 115.6(3) . .
C14 N3 C13 117.5(3) . .
C37 N4 C36 115.4(2) . .
C37 N4 Co2 120.00(15) . .
C36 N4 Co2 122.42(16) . .
C41 N5 C42 117.6(4) . .
C46 N6 C47 112.4(4) . .
C22 N7 C28 117.7(2) . .
C22 N7 C16 122.2(2) . .
C28 N7 C16 119.3(2) . .
C52 N8 C64 120.5(3) . .
C52 N8 C55 121.5(3) . .
C64 N8 C55 115.9(3) . .
C72 O1 Co1 152.8(2) . 2_786
C72 O2 Co1 99.72(19) . .
C76 O3 Co2 94.82(19) . .
C76 O4 Co2 85.83(17) . .
C76 O4 Co2 166.38(19) . 2_676
Co2 O4 Co2 80.56(6) . 2_676
C82 O5 Co2 129.6(2) . .
C82 O6 Co2 128.32(19) . 2_676
C86 O7 Co1 124.91(18) . 1_545
C86 O8 Co1 129.33(19) . 2_776
H9B O9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.382(4) .
C1 C2 1.384(4) .
C1 C19 1.494(4) .
C2 C3 1.375(4) .
C2 H2 0.9300 .
C3 N1 1.312(3) .
C3 H3 0.9300 .
C4 N1 1.334(3) .
C4 C5 1.363(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C10 1.397(5) .
C6 C7 1.402(5) .
C6 C25 1.464(5) .
C7 C8 1.362(5) .
C7 H7 0.9300 .
C8 N2 1.334(4) .
C8 H8 0.9300 .
C9 N2 1.303(4) .
C9 C10 1.384(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C15 1.368(5) .
C11 C12 1.376(6) .
C11 C31 1.478(5) .
C12 C13 1.373(5) .
C12 H12 0.9300 .
C13 N3 1.343(4) .
C13 H13 0.9300 .
C14 N3 1.283(5) .
C14 C15 1.407(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.362(5) .
C16 C17 1.393(5) .
C16 N7 1.443(3) .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 C19 1.371(5) .
C18 H18 0.9300 .
C19 C20 1.363(4) .
C20 C21 1.396(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.386(5) .
C22 N7 1.392(3) .
C22 C27 1.406(5) .
C23 C24 1.362(5) .
C23 H23 0.9300 .
C24 C25 1.398(5) .
C24 H24 0.9300 .
C25 C26 1.375(5) .
C26 C27 1.351(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.364(5) .
C28 C33 1.372(5) .
C28 N7 1.424(3) .
C29 C30 1.368(5) .
C29 H29 0.9300 .
C30 C31 1.387(5) .
C30 H30 0.9300 .
C31 C32 1.354(5) .
C32 C33 1.389(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C38 1.388(4) .
C34 C35 1.410(5) .
C34 C49 1.484(3) .
C35 C36 1.358(5) .
C35 H35 0.9300 .
C36 N4 1.334(3) .
C36 H36 0.9300 .
C37 N4 1.333(3) .
C37 C38 1.368(4) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C43 1.352(4) .
C39 C40 1.426(5) .
C39 C58 1.510(4) .
C40 C41 1.377(5) .
C40 H40 0.9300 .
C41 N5 1.294(6) .
C41 H41 0.9300 .
C42 N5 1.319(6) .
C42 C43 1.358(6) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C45 1.337(6) .
C44 C48 1.404(6) .
C44 C61 1.501(5) .
C45 C46 1.395(6) .
C45 H45 0.9300 .
C46 N6 1.221(5) .
C46 H46 0.9300 .
C47 C48 1.368(6) .
C47 N6 1.397(6) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.360(5) .
C49 C54 1.418(5) .
C50 C51 1.369(5) .
C50 H50 0.9300 .
C51 C52 1.416(5) .
C51 H51 0.9300 .
C52 C53 1.385(5) .
C52 N8 1.409(4) .
C53 C54 1.355(5) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C60 1.368(5) .
C55 C56 1.375(5) .
C55 N8 1.446(5) .
C56 C57 1.374(5) .
C56 H56 0.9300 .
C57 C58 1.377(5) .
C57 H57 0.9300 .
C58 C59 1.340(5) .
C59 C60 1.369(6) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 C66 1.375(5) .
C61 C62 1.381(5) .
C62 C63 1.375(5) .
C62 H62 0.9300 .
C63 C64 1.368(5) .
C63 H63 0.9300 .
C64 C65 1.379(5) .
C64 N8 1.423(5) .
C65 C66 1.364(5) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 C75 1.542(4) .
C67 C74 1.551(5) .
C67 C68A 1.561(4) .
C67 C71A 1.563(4) .
C69 C70 1.478(5) .
C69 C68A 1.537(5) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71A 1.569(5) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C72 O1 1.270(4) .
C72 O2 1.304(4) .
C72 C68A 1.507(4) .
C68A H68A 0.9193 .
C71A C73A 1.490(7) .
C71A C76 1.514(4) .
C71A H71B 0.8978 .
C73A H73A 0.9600 .
C73A H73B 0.9600 .
C73A H73C 0.9600 .
C73A H71B 0.6314 .
C73B H68A 0.6459 .
C73B H73D 0.9600 .
C73B H73E 0.9600 .
C73B H73F 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 O4 1.253(4) .
C76 O3 1.254(4) .
C76 Co2 2.499(3) .
C77 C78A 1.538(4) .
C77 C84 1.548(5) .
C77 C85 1.552(5) .
C77 C81A 1.559(4) .
C79 C78A 1.519(5) .
C79 C80 1.634(5) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 C81A 1.506(5) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C82 O5 1.237(4) .
C82 O6 1.295(4) .
C82 C78A 1.509(4) .
C78A H78A 0.9276 .
C81A C86 1.516(4) .
C81A C83A 1.520(6) .
C81A H81B 0.9454 .
C83A H83C 0.9600 .
C83A H83D 0.9600 .
C83A H83A 0.9600 .
C83A H81B 0.5817 .
C83B H78A 0.6283 .
C83B H83E 0.9600 .
C83B H83F 0.9600 .
C83B H83B 0.9600 .
C84 H84D 0.9600 .
C84 H84E 0.9600 .
C84 H84F 0.9600 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C86 O8 1.260(3) .
C86 O7 1.261(3) .
Co1 O8 1.987(2) 2_776
Co1 O7 2.000(2) 1_565
Co1 O2 2.035(2) .
Co1 N1 2.102(2) .
Co1 O1 2.213(2) 2_786
Co1 Co1 2.8656(8) 2_786
Co2 O6 1.967(2) 2_676
Co2 O5 2.004(2) .
Co2 O3 2.059(2) .
Co2 N4 2.103(2) .
Co2 O4 2.2553(19) .
Co2 O4 2.410(2) 2_676
O1 Co1 2.213(2) 2_786
O4 Co2 2.410(2) 2_676
O6 Co2 1.967(2) 2_676
O7 Co1 2.000(2) 1_545
O8 Co1 1.987(2) 2_776
O9 H9B 0.8501 .
O9 H9C 0.8500 .
