#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:21:38 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/20/7232020.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_7232020
loop_
_publ_author_name
'Qin, Bo-Wen'
'Zhou, Bao-Lei'
'Cui, Zheng'
'Zhou, Lei'
'Zhang, Xiao-Ying'
'Li, Wen-Liang'
'Zhang, Jing-Ping'
_publ_section_title
;
 Selective CO2 adsorption and theoretical simulation of a stable
 Co(ii)-based metal--organic framework with tunable crystal size
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1564
_journal_paper_doi               10.1039/C8CE01942H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C108 H72 Co6 N18 O30'
_chemical_formula_sum            'C108 H72 Co6 N18 O30'
_chemical_formula_weight         2455.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-07 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.377
_cell_length_b                   43.654
_cell_length_c                   38.551
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.561
_cell_measurement_theta_min      2.2695
_cell_volume                     66267.764
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            110280
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.077
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             19968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.382(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         27283
_refine_ls_number_restraints     1453
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1012P)²+25.1212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                21383
_reflns_number_total             27283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01942h2.cif
_cod_data_source_block           jt_sq
_cod_depositor_comments          'Adding full bibliography for 7232020.cif.'
_cod_original_cell_volume        66267.8
_cod_database_code               7232020
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
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
Co1 Co 0.16307(2) 0.87898(2) 0.31144(2) 0.0467(2) Uani 1 1 d . U .
Co2 Co 0.12361(2) 0.88914(2) 0.37208(2) 0.0450(2) Uani 1 1 d . U .
Co3 Co 0.17997(2) 0.63083(2) 0.59800(2) 0.0482(2) Uani 1 1 d . U .
Co4 Co 0.12071(2) 0.61476(2) 0.56024(2) 0.0449(2) Uani 1 1 d . U .
Co5 Co 0.39823(2) 0.86850(2) 0.30541(2) 0.03929(19) Uani 1 1 d . U .
Co6 Co 0.35021(2) 0.87986(2) 0.35654(2) 0.0421(2) Uani 1 1 d . U .
C1 C 0.09915(19) 0.85168(17) 0.3096(2) 0.0626(18) Uani 1 1 d . U .
C2 C 0.0693(2) 0.83313(16) 0.2946(2) 0.0646(19) Uani 1 1 d . U .
C3 C 0.0700(2) 0.8240(2) 0.2602(2) 0.086(3) Uani 1 1 d . U .
H3 H 0.0876 0.8302 0.2458 0.103 Uiso 1 1 calc R U .
C4 C 0.0442(3) 0.8057(3) 0.2474(2) 0.105(3) Uani 1 1 d . U .
H4 H 0.0453 0.7980 0.2249 0.126 Uiso 1 1 calc R U .
C5 C 0.0162(2) 0.7987(2) 0.2690(2) 0.084(3) Uani 1 1 d . U .
C6 C 0.0156(2) 0.8082(2) 0.3017(3) 0.095(3) Uani 1 1 d . U .
H6 H -0.0027 0.8030 0.3158 0.114 Uiso 1 1 calc R U .
C7 C 0.0424(2) 0.8262(2) 0.3155(2) 0.080(2) Uani 1 1 d . U .
H7 H 0.0417 0.8331 0.3383 0.096 Uiso 1 1 calc R U .
C8 C -0.0236(2) 0.7570(2) 0.2693(2) 0.079(2) Uani 1 1 d . U .
C9 C -0.0556(2) 0.75002(19) 0.2572(2) 0.076(2) Uani 1 1 d . U .
H9 H -0.0668 0.7628 0.2416 0.091 Uiso 1 1 calc R U .
C10 C -0.0709(2) 0.72265(18) 0.2695(2) 0.078(2) Uani 1 1 d . U .
H10 H -0.0924 0.7171 0.2619 0.093 Uiso 1 1 calc R U .
C11 C -0.05388(17) 0.70452(15) 0.29232(18) 0.0540(16) Uani 1 1 d . U .
C12 C -0.02230(19) 0.71225(18) 0.3037(3) 0.076(2) Uani 1 1 d . U .
H12 H -0.0111 0.7001 0.3199 0.091 Uiso 1 1 calc R U .
C13 C -0.0068(2) 0.73912(19) 0.2905(3) 0.078(2) Uani 1 1 d . U .
H13 H 0.0153 0.7440 0.2968 0.093 Uiso 1 1 calc R U .
C14 C -0.07070(16) 0.67586(14) 0.30537(18) 0.0500(15) Uani 1 1 d . U .
C15 C 0.16455(19) 0.83518(15) 0.3711(2) 0.0579(17) Uani 1 1 d . U .
C16 C 0.17814(18) 0.80497(16) 0.38357(18) 0.0574(17) Uani 1 1 d . U .
C17 C 0.1961(2) 0.78581(17) 0.3611(2) 0.075(2) Uani 1 1 d . U .
H17 H 0.2005 0.7923 0.3385 0.090 Uiso 1 1 calc R U .
C18 C 0.2071(2) 0.75868(19) 0.3713(2) 0.080(2) Uani 1 1 d . U .
H18 H 0.2181 0.7460 0.3555 0.096 Uiso 1 1 calc R U .
C19 C 0.2026(2) 0.74859(17) 0.4050(2) 0.0643(19) Uani 1 1 d . U .
C20 C 0.1851(2) 0.76614(17) 0.4282(2) 0.070(2) Uani 1 1 d . U .
H20 H 0.1819 0.7595 0.4509 0.084 Uiso 1 1 calc R U .
C21 C 0.1721(2) 0.79443(16) 0.41714(19) 0.0643(19) Uani 1 1 d . U .
H21 H 0.1593 0.8063 0.4323 0.077 Uiso 1 1 calc R U .
C22 C 0.2082(2) 0.70677(17) 0.4443(2) 0.072(2) Uani 1 1 d . U .
C23 C 0.2296(2) 0.70580(19) 0.4712(3) 0.082(2) Uani 1 1 d . U .
H23 H 0.2501 0.7163 0.4699 0.098 Uiso 1 1 calc R U .
C24 C 0.22200(19) 0.68939(16) 0.5014(2) 0.0642(18) Uani 1 1 d . U .
H24 H 0.2371 0.6890 0.5200 0.077 Uiso 1 1 calc R U .
C25 C 0.19214(16) 0.67407(14) 0.50311(16) 0.0479(14) Uani 1 1 d . U .
C26 C 0.1711(2) 0.6749(2) 0.4752(2) 0.085(3) Uani 1 1 d . U .
H26 H 0.1504 0.6648 0.4762 0.103 Uiso 1 1 calc R U .
C27 C 0.1801(2) 0.6909(2) 0.4445(3) 0.093(3) Uani 1 1 d . U .
H27 H 0.1662 0.6902 0.4250 0.112 Uiso 1 1 calc R U .
C28 C 0.18169(18) 0.65586(15) 0.53432(18) 0.0526(15) Uani 1 1 d . U .
C29 C 0.18783(16) 0.91712(15) 0.37413(19) 0.0525(15) Uani 1 1 d . U .
C30 C 0.21592(16) 0.93645(15) 0.38791(18) 0.0519(15) Uani 1 1 d . U .
C31 C 0.21339(19) 0.95263(16) 0.41874(19) 0.0624(18) Uani 1 1 d . U .
H31 H 0.1935 0.9515 0.4316 0.075 Uiso 1 1 calc R U .
C32 C 0.2405(2) 0.97077(19) 0.4309(2) 0.074(2) Uani 1 1 d . U .
H32 H 0.2388 0.9814 0.4517 0.089 Uiso 1 1 calc R U .
C33 C 0.2689(2) 0.97228(19) 0.4115(2) 0.073(2) Uani 1 1 d . U .
C34 C 0.2733(2) 0.9572(2) 0.3815(2) 0.074(2) Uani 1 1 d . U .
H34 H 0.2934 0.9589 0.3692 0.089 Uiso 1 1 calc R U .
C35 C 0.24617(18) 0.93829(18) 0.3690(2) 0.0661(19) Uani 1 1 d . U .
H35 H 0.2487 0.9273 0.3485 0.079 Uiso 1 1 calc R U .
C36 C 0.3132(2) 1.0092(2) 0.4058(2) 0.079(2) Uani 1 1 d . U .
C37 C 0.3468(2) 1.0148(2) 0.4159(2) 0.075(2) Uani 1 1 d . U .
H37 H 0.3570 1.0037 0.4337 0.090 Uiso 1 1 calc R U .
C38 C 0.36420(19) 1.03787(19) 0.3979(2) 0.069(2) Uani 1 1 d . U .
H38 H 0.3868 1.0416 0.4036 0.082 Uiso 1 1 calc R U .
C39 C 0.34921(17) 1.05551(17) 0.3716(2) 0.0597(17) Uani 1 1 d . U .
C40 C 0.3151(2) 1.0495(2) 0.3612(3) 0.084(3) Uani 1 1 d . U .
H40 H 0.3048 1.0605 0.3435 0.100 Uiso 1 1 calc R U .
C41 C 0.2978(2) 1.0260(2) 0.3791(3) 0.103(3) Uani 1 1 d . U .
H41 H 0.2755 1.0215 0.3730 0.124 Uiso 1 1 calc R U .
C42 C 0.36733(17) 1.08102(17) 0.35397(18) 0.0567(16) Uani 1 1 d . U .
C43 C 0.1219(2) 0.93191(17) 0.3097(2) 0.0649(18) Uani 1 1 d . U .
C44 C 0.1073(2) 0.96072(19) 0.2938(2) 0.072(2) Uani 1 1 d . U .
C45 C 0.1180(2) 0.9694(2) 0.2618(2) 0.094(3) Uani 1 1 d . U .
H45 H 0.1336 0.9574 0.2500 0.113 Uiso 1 1 calc R U .
C46 C 0.1058(3) 0.9962(3) 0.2464(3) 0.116(4) Uani 1 1 d . U .
H46 H 0.1154 1.0035 0.2260 0.139 Uiso 1 1 calc R U .
C47 C 0.0798(3) 1.0111(3) 0.2617(3) 0.137(5) Uani 1 1 d . U .
C48 C 0.0689(3) 1.0025(3) 0.2937(3) 0.124(5) Uani 1 1 d . U .
H48 H 0.0522 1.0140 0.3049 0.149 Uiso 1 1 calc R U .
C49 C 0.0821(3) 0.9773(2) 0.3095(3) 0.114(4) Uani 1 1 d . U .
H49 H 0.0739 0.9713 0.3311 0.137 Uiso 1 1 calc R U .
C50 C 0.0789(2) 0.5490(2) 0.71744(18) 0.146(5) Uani 1 1 d G U .
C51 C 0.1085(2) 0.5663(2) 0.71886(15) 0.165(6) Uani 1 1 d G U .
H51 H 0.1199 0.5687 0.7398 0.198 Uiso 1 1 calc R U .
C52 C 0.12096(17) 0.58014(18) 0.68897(19) 0.111(3) Uani 1 1 d G U .
H52 H 0.1407 0.5917 0.6899 0.133 Uiso 1 1 calc R U .
C53 C 0.10389(17) 0.57659(16) 0.65767(15) 0.089(3) Uani 1 1 d G U .
C54 C 0.07432(19) 0.55924(19) 0.65625(17) 0.138(5) Uani 1 1 d G U .
H54 H 0.0629 0.5569 0.6353 0.166 Uiso 1 1 calc R U .
C55 C 0.06182(18) 0.54545(18) 0.6861(2) 0.143(5) Uani 1 1 d G U .
H55 H 0.0420 0.5338 0.6852 0.171 Uiso 1 1 calc R U .
C56 C 0.1187(3) 0.59104(18) 0.6254(2) 0.072(2) Uani 1 1 d . U .
C57 C 0.34289(17) 0.91364(16) 0.29203(19) 0.0546(16) Uani 1 1 d . U .
C58 C 0.32587(17) 0.93632(19) 0.2684(2) 0.070(2) Uani 1 1 d . U .
C59 C 0.2971(2) 0.9517(2) 0.2774(3) 0.098(3) Uani 1 1 d . U .
H59 H 0.2873 0.9481 0.2990 0.118 Uiso 1 1 calc R U .
C60 C 0.2825(3) 0.9719(3) 0.2558(4) 0.149(5) Uani 1 1 d . U .
H60 H 0.2630 0.9825 0.2623 0.179 Uiso 1 1 calc R U .
C61 C 0.2974(2) 0.9769(3) 0.2232(4) 0.139(5) Uani 1 1 d . U .
C62 C 0.3254(3) 0.9620(3) 0.2139(3) 0.133(5) Uani 1 1 d . U .
H62 H 0.3355 0.9661 0.1926 0.160 Uiso 1 1 calc R U .
C63 C 0.3396(2) 0.9406(3) 0.2357(3) 0.127(5) Uani 1 1 d . U .
H63 H 0.3582 0.9290 0.2285 0.152 Uiso 1 1 calc R U .
C64 C 0.2973(2) 1.0152(3) 0.1811(4) 0.144(5) Uani 1 1 d . U .
C65 C 0.2866(3) 1.0202(3) 0.1481(4) 0.144(5) Uani 1 1 d . U .
H65 H 0.2698 1.0081 0.1383 0.173 Uiso 1 1 calc R U .
C66 C 0.3017(2) 1.0440(2) 0.1293(3) 0.094(3) Uani 1 1 d . U .
H66 H 0.2936 1.0481 0.1070 0.113 Uiso 1 1 calc R U .
C67 C 0.32767(17) 1.06170(19) 0.1421(2) 0.065(2) Uani 1 1 d . U .
C68 C 0.3371(2) 1.0570(3) 0.1763(2) 0.100(3) Uani 1 1 d . U .
H68 H 0.3532 1.0697 0.1865 0.120 Uiso 1 1 calc R U .
C69 C 0.3222(3) 1.0330(4) 0.1960(3) 0.149(5) Uani 1 1 d . U .
H69 H 0.3292 1.0293 0.2186 0.179 Uiso 1 1 calc R U .
C70 C 0.34473(15) 1.08447(14) 0.12006(17) 0.0442(14) Uani 1 1 d . U .
C71 C 0.41049(17) 0.91734(14) 0.35883(19) 0.0517(15) Uani 1 1 d . U .
C72 C 0.43456(19) 0.94033(16) 0.37378(19) 0.0618(18) Uani 1 1 d . U .
C73 C 0.4664(2) 0.94482(19) 0.3619(2) 0.075(2) Uani 1 1 d . U .
H73 H 0.4741 0.9333 0.3433 0.090 Uiso 1 1 calc R U .
C74 C 0.4873(3) 0.9654(3) 0.3762(3) 0.109(4) Uani 1 1 d . U .
H74 H 0.5087 0.9688 0.3667 0.131 Uiso 1 1 calc R U .
C75 C 0.4768(4) 0.9819(3) 0.4060(3) 0.128(5) Uani 1 1 d . U .
C76 C 0.4474(4) 0.9785(2) 0.4183(2) 0.119(4) Uani 1 1 d . U .
H76 H 0.4412 0.9901 0.4375 0.143 Uiso 1 1 calc R U .
C77 C 0.4232(3) 0.95770(19) 0.4041(2) 0.090(3) Uani 1 1 d . U .
H77 H 0.4016 0.9553 0.4135 0.108 Uiso 1 1 calc R U .
C78 C 0.34031(16) 0.83057(14) 0.29854(17) 0.0478(15) Uani 1 1 d . U .
C79 C 0.31694(16) 0.80887(15) 0.28256(17) 0.0515(15) Uani 1 1 d . U .
C80 C 0.3242(2) 0.7954(2) 0.2517(2) 0.072(2) Uani 1 1 d . U .
H80 H 0.3445 0.8003 0.2408 0.086 Uiso 1 1 calc R U .
C81 C 0.3027(2) 0.7746(2) 0.2358(2) 0.084(3) Uani 1 1 d . U .
H81 H 0.3092 0.7651 0.2153 0.100 Uiso 1 1 calc R U .
C82 C 0.2723(2) 0.7682(2) 0.2503(2) 0.077(2) Uani 1 1 d . U .
C83 C 0.26282(19) 0.78285(18) 0.2811(2) 0.068(2) Uani 1 1 d . U .
H83 H 0.2416 0.7793 0.2908 0.082 Uiso 1 1 calc R U .
C84 C 0.28563(18) 0.80289(18) 0.2970(2) 0.067(2) Uani 1 1 d . U .
H84 H 0.2796 0.8124 0.3177 0.080 Uiso 1 1 calc R U .
C85 C 0.05171(18) 0.9011(2) 0.40029(17) 0.067(2) Uani 1 1 d . U .
C86 C 0.08925(18) 0.8902(2) 0.44315(17) 0.064(2) Uani 1 1 d . U .
C87 C 0.03365(16) 0.89192(16) 0.45457(16) 0.0508(15) Uani 1 1 d . U .
C88 C 0.00510(17) 0.88878(15) 0.47981(16) 0.0501(15) Uani 1 1 d . U .
C89 C -0.0272(2) 0.8974(3) 0.4715(2) 0.096(3) Uani 1 1 d . U .
H89 H -0.0322 0.9060 0.4500 0.115 Uiso 1 1 calc R U .
C90 C 0.01094(18) 0.8766(2) 0.51204(18) 0.064(2) Uani 1 1 d . U .
H90 H 0.0328 0.8710 0.5186 0.077 Uiso 1 1 calc R U .
C91 C -0.0528(2) 0.8928(2) 0.4969(2) 0.084(3) Uani 1 1 d . U .
H91 H -0.0746 0.9001 0.4924 0.100 Uiso 1 1 calc R U .
C92 C -0.01564(19) 0.8728(2) 0.5345(2) 0.074(2) Uani 1 1 d . U .
H92 H -0.0112 0.8654 0.5567 0.089 Uiso 1 1 calc R U .
C93 C 0.25012(16) 0.62693(16) 0.63199(17) 0.0510(15) Uani 1 1 d . U .
C94 C 0.21026(19) 0.6438(3) 0.6701(2) 0.082(3) Uani 1 1 d . U .
C95 C 0.26409(17) 0.63615(18) 0.68730(17) 0.0562(18) Uani 1 1 d . U .
C96 C 0.28921(17) 0.6365(2) 0.71579(17) 0.0612(19) Uani 1 1 d . U .
C97 C 0.32332(17) 0.63642(18) 0.70983(19) 0.0596(18) Uani 1 1 d . U .
H97 H 0.3315 0.6355 0.6872 0.072 Uiso 1 1 calc R U .
C98 C 0.34548(18) 0.63768(17) 0.73702(18) 0.0587(17) Uani 1 1 d . U .
H98 H 0.3686 0.6389 0.7321 0.070 Uiso 1 1 calc R U .
C99 C 0.30312(19) 0.6371(3) 0.7761(2) 0.109(4) Uani 1 1 d . U .
H99 H 0.2957 0.6384 0.7990 0.131 Uiso 1 1 calc R U .
C100 C 0.2789(2) 0.6351(4) 0.7495(2) 0.130(5) Uani 1 1 d . U .
H100 H 0.2560 0.6327 0.7548 0.156 Uiso 1 1 calc R U .
C101 C 0.31463(17) 0.90003(17) 0.42309(17) 0.0547(16) Uani 1 1 d . U .
C102 C 0.2843(2) 0.8657(2) 0.3921(2) 0.077(2) Uani 1 1 d . U .
C103 C 0.26359(16) 0.88359(15) 0.44333(17) 0.0487(16) Uani 1 1 d . U .
C104 C 0.23638(16) 0.88377(15) 0.47038(16) 0.0471(15) Uani 1 1 d . U .
C105 C 0.2154(2) 0.85909(17) 0.4726(2) 0.073(2) Uani 1 1 d . U .
H105 H 0.2177 0.8425 0.4577 0.088 Uiso 1 1 calc R U .
C106 C 0.1916(2) 0.85976(18) 0.4968(2) 0.076(2) Uani 1 1 d . U .
H106 H 0.1773 0.8429 0.4984 0.091 Uiso 1 1 calc R U .
C107 C 0.2071(2) 0.90706(18) 0.5156(2) 0.080(3) Uani 1 1 d . U .
H107 H 0.2034 0.9243 0.5293 0.096 Uiso 1 1 calc R U .
C108 C 0.23347(19) 0.90734(16) 0.4921(2) 0.070(2) Uani 1 1 d . U .
H108 H 0.2488 0.9235 0.4914 0.085 Uiso 1 1 calc R U .
N1 N 0.08428(13) 0.89557(12) 0.40878(13) 0.0481(12) Uani 1 1 d . U .
N2 N 0.04475(19) 0.9093(3) 0.36759(18) 0.118(4) Uani 1 1 d . U .
H2A H 0.0242 0.9136 0.3617 0.142 Uiso 1 1 calc R U .
H2B H 0.0608 0.9103 0.3525 0.142 Uiso 1 1 calc R U .
N3 N 0.12041(16) 0.8875(3) 0.45489(17) 0.126(4) Uani 1 1 d . U .
H3A H 0.1239 0.8842 0.4766 0.152 Uiso 1 1 calc R U .
H3B H 0.1373 0.8892 0.4409 0.152 Uiso 1 1 calc R U .
N4 N 0.02552(14) 0.90016(17) 0.42213(15) 0.0669(17) Uani 1 1 d . U .
N5 N 0.06464(14) 0.88735(16) 0.46672(15) 0.0618(16) Uani 1 1 d . U .
N6 N -0.04750(14) 0.87915(13) 0.52594(14) 0.0536(14) Uani 1 1 d . U .
N7 N 0.21731(13) 0.63447(13) 0.63723(14) 0.0506(13) Uani 1 1 d . U .
N8 N 0.25949(14) 0.61712(18) 0.60089(15) 0.076(2) Uani 1 1 d . U .
H8A H 0.2802 0.6118 0.5972 0.092 Uiso 1 1 calc R U .
H8B H 0.2448 0.6161 0.5844 0.092 Uiso 1 1 calc R U .
N9 N 0.17849(19) 0.6535(3) 0.6780(2) 0.147(5) Uani 1 1 d . U .
H9A H 0.1739 0.6598 0.6986 0.176 Uiso 1 1 calc R U .
H9B H 0.1629 0.6534 0.6624 0.176 Uiso 1 1 calc R U .
N10 N 0.27490(13) 0.62771(14) 0.65607(14) 0.0538(14) Uani 1 1 d . U .
N11 N 0.23292(16) 0.6448(2) 0.69608(16) 0.081(2) Uani 1 1 d . U .
N12 N 0.33621(13) 0.63724(13) 0.76969(14) 0.0502(13) Uani 1 1 d . U .
N13 N 0.31248(13) 0.88244(12) 0.39393(13) 0.0446(12) Uani 1 1 d . U .
N14 N 0.2750(4) 0.8502(4) 0.3645(3) 0.243(8) Uani 1 1 d . U .
H14A H 0.2874 0.8505 0.3462 0.292 Uiso 1 1 calc R U .
H14B H 0.2565 0.8398 0.3648 0.292 Uiso 1 1 calc R U .
N15 N 0.3428(2) 0.9163(3) 0.4288(3) 0.150(5) Uani 1 1 d . U .
H15A H 0.3450 0.9267 0.4476 0.180 Uiso 1 1 calc R U .
H15B H 0.3588 0.9165 0.4136 0.180 Uiso 1 1 calc R U .
N16 N 0.25855(17) 0.86617(17) 0.41585(17) 0.078(2) Uani 1 1 d . U .
N17 N 0.29111(15) 0.90143(15) 0.44876(17) 0.0672(17) Uani 1 1 d . U .
N18 N 0.18644(12) 0.88257(11) 0.51932(13) 0.0419(11) Uani 1 1 d . U .
O1 O 0.12442(13) 0.85481(13) 0.29057(16) 0.0760(15) Uani 1 1 d . U .
O2 O 0.09568(13) 0.86210(12) 0.33932(14) 0.0666(13) Uani 1 1 d . U .
O3 O -0.01013(19) 0.78401(16) 0.25378(18) 0.113(3) Uani 1 1 d . U .
O4 O -0.10030(12) 0.67056(11) 0.29449(13) 0.0631(13) Uani 1 1 d . U .
O5 O -0.05482(11) 0.65925(11) 0.32617(14) 0.0607(12) Uani 1 1 d . U .
O6 O 0.14623(14) 0.85086(11) 0.39049(13) 0.0658(13) Uani 1 1 d . U .
O7 O 0.17471(16) 0.84325(12) 0.34168(14) 0.0784(15) Uani 1 1 d . U .
O8 O 0.21750(17) 0.72136(14) 0.41302(16) 0.097(2) Uani 1 1 d . U .
O9 O 0.15422(13) 0.64272(12) 0.53350(14) 0.0661(13) Uani 1 1 d . U .
O10 O 0.20239(12) 0.65516(11) 0.55977(12) 0.0620(12) Uani 1 1 d . U .
O11 O 0.16114(11) 0.91472(10) 0.39256(12) 0.0550(11) Uani 1 1 d . U .
O12 O 0.19198(13) 0.90515(11) 0.34521(13) 0.0651(13) Uani 1 1 d . U .
O13 O 0.29559(18) 0.98897(17) 0.42619(16) 0.106(2) Uani 1 1 d . U .
O14 O 0.35148(13) 1.09701(12) 0.33280(14) 0.0683(14) Uani 1 1 d . U .
O15 O 0.39857(11) 1.08433(11) 0.36218(12) 0.0587(12) Uani 1 1 d . U .
O16 O 0.14430(15) 0.91810(12) 0.29318(14) 0.0729(14) Uani 1 1 d . U .
O17 O 0.10996(13) 0.92525(11) 0.33978(12) 0.0650(13) Uani 1 1 d . U .
O18 O 0.0649(2) 1.0373(2) 0.2483(2) 0.169(5) Uani 1 1 d . U .
O19 O 0.14559(18) 0.60365(15) 0.62690(17) 0.0875(17) Uani 1 1 d . U .
O20 O 0.09947(16) 0.59013(13) 0.59877(15) 0.0797(15) Uani 1 1 d . U .
O21 O 0.36855(11) 0.89999(11) 0.28117(11) 0.0528(11) Uani 1 1 d . U .
O22 O 0.32906(13) 0.90922(11) 0.32199(13) 0.0651(13) Uani 1 1 d . U .
O23 O 0.27885(17) 0.9947(2) 0.1989(3) 0.191(5) Uani 1 1 d . U .
O24 O 0.37049(12) 1.09754(11) 0.13156(12) 0.0606(12) Uani 1 1 d . U .
O25 O 0.33184(11) 1.08986(10) 0.09127(12) 0.0517(11) Uani 1 1 d . U .
O26 O 0.42117(12) 0.90382(11) 0.33144(12) 0.0578(12) Uani 1 1 d . U .
O27 O 0.38269(13) 0.91237(11) 0.37345(14) 0.0664(13) Uani 1 1 d . U .
O28 O 0.5000 1.0000 0.4222(4) 0.248(10) Uani 1 2 d S TU P
O29 O 0.36927(12) 0.83501(11) 0.28484(12) 0.0584(12) Uani 1 1 d . U .
O30 O 0.33034(12) 0.84495(11) 0.32561(13) 0.0597(12) Uani 1 1 d . U .
O31 O 0.2500 0.7500 0.2325(2) 0.109(4) Uani 1 2 d S TU P
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
O16 Co1 O7 163.9(2) . .
O16 Co1 O1 91.6(3) . .
O7 Co1 O1 89.9(3) . .
O16 Co1 O12 87.3(2) . .
O7 Co1 O12 86.4(2) . .
O1 Co1 O12 162.2(2) . .
O16 Co1 N6 100.9(2) . 8_564
O7 Co1 N6 94.5(2) . 8_564
O1 Co1 N6 102.1(2) . 8_564
O12 Co1 N6 95.5(2) . 8_564
O11 Co2 O6 89.9(2) . .
O11 Co2 O2 162.78(19) . .
O6 Co2 O2 88.7(2) . .
O11 Co2 O17 90.2(2) . .
O6 Co2 O17 161.89(19) . .
O2 Co2 O17 85.9(2) . .
O11 Co2 N1 101.6(2) . .
O6 Co2 N1 101.4(2) . .
O2 Co2 N1 95.5(2) . .
O17 Co2 N1 96.34(19) . .
O10 Co3 O5 91.3(2) . 4_565
O10 Co3 O15 93.9(2) . 16_465
O5 Co3 O15 159.06(19) 4_565 16_465
O10 Co3 N7 100.3(2) . .
O5 Co3 N7 99.0(2) 4_565 .
O15 Co3 N7 100.0(2) 16_465 .
O10 Co3 O19 163.4(2) . .
O5 Co3 O19 85.6(2) 4_565 .
O15 Co3 O19 83.6(2) 16_465 .
N7 Co3 O19 96.3(2) . .
O4 Co4 O20 92.8(2) 4_565 .
O4 Co4 O14 166.3(2) 4_565 16_465
O20 Co4 O14 88.2(2) . 16_465
O4 Co4 O9 86.6(2) 4_565 .
O20 Co4 O9 160.9(2) . .
O14 Co4 O9 88.1(2) 16_465 .
O4 Co4 N12 96.4(2) 4_565 12_464
O20 Co4 N12 105.2(2) . 12_464
O14 Co4 N12 96.5(2) 16_465 12_464
O9 Co4 N12 93.8(2) . 12_464
O29 Co5 O25 92.3(2) . 15_545
O29 Co5 O21 89.1(2) . .
O25 Co5 O21 162.88(18) 15_545 .
O29 Co5 O26 170.81(19) . .
O25 Co5 O26 87.67(19) 15_545 .
O21 Co5 O26 88.26(19) . .
O29 Co5 N18 97.58(19) . 8_564
O25 Co5 N18 99.49(19) 15_545 8_564
O21 Co5 N18 97.22(19) . 8_564
O26 Co5 N18 91.49(19) . 8_564
O27 Co6 O22 91.6(2) . .
O27 Co6 O24 88.6(2) . 15_545
O22 Co6 O24 165.86(19) . 15_545
O27 Co6 N13 101.0(2) . .
O22 Co6 N13 97.4(2) . .
O24 Co6 N13 96.48(19) 15_545 .
O27 Co6 O30 159.28(19) . .
O22 Co6 O30 86.1(2) . .
O24 Co6 O30 88.7(2) 15_545 .
N13 Co6 O30 99.7(2) . .
O2 C1 O1 126.3(7) . .
O2 C1 C2 117.1(6) . .
O1 C1 C2 116.6(7) . .
C7 C2 C3 121.2(7) . .
C7 C2 C1 119.1(7) . .
C3 C2 C1 119.7(7) . .
C4 C3 C2 119.6(8) . .
C3 C4 C5 119.1(8) . .
C6 C5 O3 123.1(9) . .
C6 C5 C4 120.3(8) . .
O3 C5 C4 116.5(8) . .
C5 C6 C7 121.0(8) . .
C2 C7 C6 118.6(8) . .
C13 C8 C9 122.8(7) . .
C13 C8 O3 124.6(8) . .
C9 C8 O3 112.4(8) . .
C8 C9 C10 117.4(8) . .
C11 C10 C9 119.9(7) . .
C12 C11 C10 120.9(7) . .
C12 C11 C14 120.1(7) . .
C10 C11 C14 119.0(6) . .
C11 C12 C13 118.8(8) . .
C8 C13 C12 120.1(7) . .
O5 C14 O4 124.8(6) . .
O5 C14 C11 118.5(6) . .
O4 C14 C11 116.7(6) . .
O6 C15 O7 125.0(6) . .
O6 C15 C16 119.9(6) . .
O7 C15 C16 114.9(6) . .
C21 C16 C17 117.7(6) . .
C21 C16 C15 121.7(6) . .
C17 C16 C15 120.6(6) . .
C18 C17 C16 121.1(7) . .
C17 C18 C19 121.7(7) . .
O8 C19 C20 124.1(7) . .
O8 C19 C18 115.8(7) . .
C20 C19 C18 120.0(7) . .
C19 C20 C21 118.6(7) . .
C16 C21 C20 120.7(7) . .
C27 C22 C23 120.8(8) . .
C27 C22 O8 117.6(9) . .
C23 C22 O8 121.0(8) . .
C22 C23 C24 121.8(7) . .
C25 C24 C23 118.6(7) . .
C24 C25 C26 118.5(7) . .
C24 C25 C28 122.6(6) . .
C26 C25 C28 118.9(6) . .
C25 C26 C27 121.5(8) . .
C22 C27 C26 118.5(9) . .
O9 C28 O10 124.9(7) . .
O9 C28 C25 118.0(6) . .
O10 C28 C25 117.0(6) . .
O12 C29 O11 125.1(6) . .
O12 C29 C30 117.4(6) . .
O11 C29 C30 117.4(6) . .
C31 C30 C35 118.6(6) . .
C31 C30 C29 122.8(6) . .
C35 C30 C29 118.6(6) . .
C30 C31 C32 121.1(7) . .
C33 C32 C31 118.3(8) . .
C34 C33 C32 123.9(7) . .
C34 C33 O13 120.6(8) . .
C32 C33 O13 115.3(8) . .
C33 C34 C35 118.6(7) . .
C30 C35 C34 119.5(7) . .
O13 C36 C41 122.6(8) . .
O13 C36 C37 115.3(8) . .
C41 C36 C37 121.7(7) . .
C38 C37 C36 116.5(8) . .
C37 C38 C39 123.1(7) . .
C38 C39 C40 119.8(7) . .
C38 C39 C42 122.7(6) . .
C40 C39 C42 117.5(7) . .
C41 C40 C39 116.9(8) . .
C36 C41 C40 121.9(7) . .
O14 C42 O15 125.7(7) . .
O14 C42 C39 118.7(6) . .
O15 C42 C39 115.6(6) . .
O16 C43 O17 127.7(7) . .
O16 C43 C44 117.8(7) . .
O17 C43 C44 114.4(7) . .
C45 C44 C49 118.5(7) . .
C45 C44 C43 118.9(7) . .
C49 C44 C43 122.5(7) . .
C44 C45 C46 121.0(8) . .
C47 C46 C45 118.7(8) . .
C46 C47 C48 120.2(9) . .
C46 C47 O18 124.1(8) . .
C48 C47 O18 115.5(9) . .
C49 C48 C47 120.4(9) . .
C48 C49 C44 120.6(8) . .
C51 C50 C55 120.0 . .
C51 C50 O18 119.5(8) . 5_545
C55 C50 O18 120.2(8) . 5_545
C52 C51 C50 120.0 . .
C51 C52 C53 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 C56 118.8(6) . .
C54 C53 C56 121.2(6) . .
C55 C54 C53 120.0 . .
C54 C55 C50 120.0 . .
O19 C56 O20 125.5(8) . .
O19 C56 C53 119.5(8) . .
O20 C56 C53 114.8(8) . .
O21 C57 O22 124.8(6) . .
O21 C57 C58 118.3(6) . .
O22 C57 C58 116.9(6) . .
C59 C58 C63 119.4(8) . .
C59 C58 C57 122.8(7) . .
C63 C58 C57 117.8(8) . .
C60 C59 C58 121.4(10) . .
C59 C60 C61 118.6(11) . .
C62 C61 C60 121.0(9) . .
C62 C61 O23 121.0(12) . .
C60 C61 O23 117.4(11) . .
C61 C62 C63 120.2(10) . .
C62 C63 C58 119.2(11) . .
O23 C64 C65 114.8(12) . .
O23 C64 C69 123.2(13) . .
C65 C64 C69 121.4(10) . .
C64 C65 C66 118.4(11) . .
C67 C66 C65 123.1(9) . .
C66 C67 C68 117.3(8) . .
C66 C67 C70 120.9(7) . .
C68 C67 C70 121.8(7) . .
C67 C68 C69 120.4(10) . .
C64 C69 C68 119.2(10) . .
O25 C70 O24 124.3(6) . .
O25 C70 C67 117.2(6) . .
O24 C70 C67 118.5(6) . .
O27 C71 O26 125.4(6) . .
O27 C71 C72 119.8(7) . .
O26 C71 C72 114.8(6) . .
C73 C72 C77 118.7(7) . .
C73 C72 C71 123.8(7) . .
C77 C72 C71 117.4(6) . .
C74 C73 C72 122.0(9) . .
C73 C74 C75 119.7(9) . .
C76 C75 O28 120.9(11) . .
C76 C75 C74 120.9(9) . .
O28 C75 C74 118.0(11) . .
C75 C76 C77 123.1(10) . .
C76 C77 C72 115.5(9) . .
O29 C78 O30 122.6(6) . .
O29 C78 C79 119.3(6) . .
O30 C78 C79 118.0(6) . .
C80 C79 C84 117.3(7) . .
C80 C79 C78 121.3(6) . .
C84 C79 C78 121.2(7) . .
C79 C80 C81 123.0(7) . .
C82 C81 C80 119.6(8) . .
C81 C82 O31 118.7(8) . .
C81 C82 C83 119.7(7) . .
O31 C82 C83 121.3(7) . .
C84 C83 C82 119.1(7) . .
C79 C84 C83 121.2(7) . .
N4 C85 N2 116.4(6) . .
N4 C85 N1 125.3(6) . .
N2 C85 N1 118.2(6) . .
N3 C86 N5 115.8(7) . .
N3 C86 N1 119.1(6) . .
N5 C86 N1 125.1(6) . .
N5 C87 N4 126.3(6) . .
N5 C87 C88 116.8(6) . .
N4 C87 C88 116.9(6) . .
C89 C88 C90 118.4(6) . .
C89 C88 C87 121.5(6) . .
C90 C88 C87 120.0(6) . .
C88 C89 C91 117.4(7) . .
C88 C90 C92 119.5(7) . .
N6 C91 C89 123.4(7) . .
N6 C92 C90 122.6(7) . .
N8 C93 N10 115.5(6) . .
N8 C93 N7 118.7(6) . .
N10 C93 N7 125.8(6) . .
N11 C94 N9 115.9(7) . .
N11 C94 N7 124.7(7) . .
N9 C94 N7 119.4(6) . .
N11 C95 N10 127.3(6) . .
N11 C95 C96 115.2(6) . .
N10 C95 C96 117.5(6) . .
C100 C96 C97 117.0(6) . .
C100 C96 C95 120.6(6) . .
C97 C96 C95 122.3(6) . .
C96 C97 C98 120.0(7) . .
N12 C98 C97 124.0(7) . .
N12 C99 C100 122.0(8) . .
C96 C100 C99 119.5(8) . .
N15 C101 N17 115.0(7) . .
N15 C101 N13 119.1(6) . .
N17 C101 N13 125.7(6) . .
N14 C102 N13 124.0(7) . .
N14 C102 N16 110.2(8) . .
N13 C102 N16 125.1(7) . .
N16 C103 N17 125.3(6) . .
N16 C103 C104 117.1(6) . .
N17 C103 C104 117.6(6) . .
C108 C104 C105 121.4(6) . .
C108 C104 C103 120.3(6) . .
C105 C104 C103 118.3(6) . .
C106 C105 C104 117.1(7) . .
C105 C106 N18 125.6(7) . .
N18 C107 C108 122.0(7) . .
C104 C108 C107 118.1(6) . .
C85 N1 C86 113.9(5) . .
C85 N1 Co2 124.0(4) . .
C86 N1 Co2 121.5(4) . .
C85 N4 C87 114.4(6) . .
C87 N5 C86 114.5(6) . .
C91 N6 C92 117.9(6) . .
C91 N6 Co1 121.7(5) . 16_465
C92 N6 Co1 120.1(5) . 16_465
C93 N7 C94 114.1(5) . .
C93 N7 Co3 122.7(4) . .
C94 N7 Co3 123.2(4) . .
C95 N10 C93 113.5(6) . .
C95 N11 C94 114.5(6) . .
C98 N12 C99 116.9(6) . .
C98 N12 Co4 122.9(4) . 4_565
C99 N12 Co4 120.2(5) . 4_565
C102 N13 C101 113.9(5) . .
C102 N13 Co6 122.1(5) . .
C101 N13 Co6 124.0(4) . .
C103 N16 C102 115.8(6) . .
C103 N17 C101 114.1(6) . .
C106 N18 C107 115.5(5) . .
C106 N18 Co5 122.4(4) . 16_465
C107 N18 Co5 122.1(4) . 16_465
C1 O1 Co1 115.2(5) . .
C1 O2 Co2 136.2(5) . .
C5 O3 C8 119.7(7) . .
C14 O4 Co4 124.4(4) . 12_464
C14 O5 Co3 128.2(4) . 12_464
C15 O6 Co2 120.0(5) . .
C15 O7 Co1 132.3(5) . .
C19 O8 C22 118.4(6) . .
C28 O9 Co4 145.6(5) . .
C28 O10 Co3 107.1(5) . .
C29 O11 Co2 115.6(4) . .
C29 O12 Co1 136.3(5) . .
C36 O13 C33 118.9(6) . .
C42 O14 Co4 123.8(4) . 8_564
C42 O15 Co3 127.0(5) . 8_564
C43 O16 Co1 119.9(5) . .
C43 O17 Co2 128.1(5) . .
C47 O18 C50 116.6(7) . 5_554
C56 O19 Co3 143.0(6) . .
C56 O20 Co4 109.2(5) . .
C57 O21 Co5 129.5(4) . .
C57 O22 Co6 120.6(4) . .
C64 O23 C61 115.2(7) . .
C70 O24 Co6 127.1(4) . 11_554
C70 O25 Co5 124.7(4) . 11_554
C71 O26 Co5 127.3(4) . .
C71 O27 Co6 122.1(5) . .
C75 O28 C75 125.3(14) . 2_675
C78 O29 Co5 117.0(4) . .
C78 O30 Co6 135.2(4) . .
C82 O31 C82 119.7(9) 14_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O16 1.990(5) .
Co1 O7 2.001(5) .
Co1 O1 2.019(5) .
Co1 O12 2.073(5) .
Co1 N6 2.100(5) 8_564
Co2 O11 2.013(5) .
Co2 O6 2.022(5) .
Co2 O2 2.049(5) .
Co2 O17 2.080(5) .
Co2 N1 2.117(5) .
Co3 O10 2.020(5) .
Co3 O5 2.032(5) 4_565
Co3 O15 2.035(4) 16_465
Co3 N7 2.115(5) .
Co3 O19 2.117(6) .
Co4 O4 2.012(5) 4_565
Co4 O20 2.015(5) .
Co4 O14 2.029(5) 16_465
Co4 O9 2.072(5) .
Co4 N12 2.073(5) 12_464
Co5 O29 2.017(4) .
Co5 O25 2.022(4) 15_545
Co5 O21 2.032(4) .
Co5 O26 2.049(5) .
Co5 N18 2.049(5) 8_564
Co6 O27 2.019(5) .
Co6 O22 2.028(5) .
Co6 O24 2.062(5) 15_545
Co6 N13 2.073(5) .
Co6 O30 2.087(5) .
C1 O2 1.241(9) .
C1 O1 1.243(9) .
C1 C2 1.541(10) .
C2 C7 1.363(10) .
C2 C3 1.385(11) .
C3 C4 1.383(12) .
C4 C5 1.415(13) .
C5 C6 1.329(12) .
C5 O3 1.352(10) .
C6 C7 1.419(11) .
C8 C13 1.308(12) .
C8 C9 1.379(11) .
C8 O3 1.425(10) .
C9 C10 1.418(10) .
C10 C11 1.359(10) .
C11 C12 1.362(10) .
C11 C14 1.502(9) .
C12 C13 1.418(11) .
C14 O5 1.249(8) .
C14 O4 1.260(8) .
C15 O6 1.243(8) .
C15 O7 1.255(9) .
C15 C16 1.501(10) .
C16 C21 1.394(10) .
C16 C17 1.397(10) .
C17 C18 1.321(11) .
C18 C19 1.383(11) .
C19 O8 1.361(9) .
C19 C20 1.364(11) .
C20 C21 1.404(10) .
C22 C27 1.307(12) .
C22 C23 1.339(12) .
C22 O8 1.411(9) .
C23 C24 1.399(11) .
C24 C25 1.354(9) .
C25 C26 1.359(10) .
C25 C28 1.499(9) .
C26 C27 1.419(11) .
C28 O9 1.225(8) .
C28 O10 1.276(8) .
C29 O12 1.242(8) .
C29 O11 1.273(8) .
C29 C30 1.489(9) .
C30 C31 1.386(10) .
C30 C35 1.398(9) .
C31 C32 1.408(11) .
C32 C33 1.347(12) .
C33 C34 1.343(12) .
C33 O13 1.397(9) .
C34 C35 1.432(10) .
C36 O13 1.372(10) .
C36 C41 1.398(12) .
C36 C37 1.401(11) .
C37 C38 1.405(11) .
C38 C39 1.402(10) .
C39 C40 1.427(10) .
C39 C42 1.488(10) .
C40 C41 1.412(12) .
C42 O14 1.242(8) .
C42 O15 1.278(8) .
C43 O16 1.243(9) .
C43 O17 1.286(9) .
C43 C44 1.511(10) .
C44 C45 1.357(11) .
C44 C49 1.369(11) .
C45 C46 1.395(12) .
C46 C47 1.349(13) .
C47 C48 1.363(12) .
C47 O18 1.386(11) .
C48 C49 1.362(12) .
C50 C51 1.3900 .
C50 C55 1.3900 .
C50 O18 1.406(8) 5_545
C51 C52 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C53 C56 1.514(9) .
C54 C55 1.3900 .
C56 O19 1.194(11) .
C56 O20 1.275(11) .
C57 O21 1.245(8) .
C57 O22 1.291(8) .
C57 C58 1.502(10) .
C58 C59 1.361(11) .
C58 C63 1.387(12) .
C59 C60 1.346(13) .
C60 C61 1.401(18) .
C61 C62 1.330(17) .
C61 O23 1.420(11) .
C62 C63 1.376(13) .
C64 O23 1.343(12) .
C64 C65 1.355(18) .
C64 C69 1.377(19) .
C65 C66 1.400(13) .
C66 C67 1.374(11) .
C67 C68 1.388(11) .
C67 C70 1.469(9) .
C68 C69 1.420(14) .
C70 O25 1.243(7) .
C70 O24 1.245(7) .
C71 O27 1.250(8) .
C71 O26 1.281(8) .
C71 C72 1.496(9) .
C72 C73 1.349(10) .
C72 C77 1.464(11) .
C73 C74 1.336(12) .
C74 C75 1.418(16) .
C75 C76 1.257(17) .
C75 O28 1.360(11) .
C76 C77 1.427(12) .
C78 O29 1.272(7) .
C78 O30 1.280(8) .
C78 C79 1.457(9) .
C79 C80 1.356(10) .
C79 C84 1.377(9) .
C80 C81 1.383(11) .
C81 C82 1.350(11) .
C82 O31 1.371(8) .
C82 C83 1.396(11) .
C83 C84 1.396(10) .
C85 N4 1.332(9) .
C85 N2 1.339(9) .
C85 N1 1.345(9) .
C86 N3 1.313(9) .
C86 N5 1.334(9) .
C86 N1 1.360(9) .
C87 N5 1.322(9) .
C87 N4 1.340(8) .
C87 C88 1.493(9) .
C88 C89 1.364(10) .
C88 C90 1.370(9) .
C89 C91 1.422(10) .
C90 C92 1.369(10) .
C91 N6 1.284(10) .
C92 N6 1.327(9) .
C93 N8 1.325(9) .
C93 N10 1.347(8) .
C93 N7 1.348(8) .
C94 N11 1.341(9) .
C94 N9 1.355(10) .
C94 N7 1.361(10) .
C95 N11 1.328(9) .
C95 N10 1.329(9) .
C95 C96 1.478(8) .
C96 C100 1.362(12) .
C96 C97 1.362(10) .
C97 C98 1.365(10) .
C98 N12 1.311(9) .
C99 N12 1.327(9) .
C99 C100 1.403(11) .
C101 N15 1.336(11) .
C101 N17 1.357(9) .
C101 N13 1.364(9) .
C102 N14 1.310(13) .
C102 N13 1.331(9) .
C102 N16 1.366(9) .
C103 N16 1.319(9) .
C103 N17 1.351(9) .
C103 C104 1.495(8) .
C104 C108 1.331(10) .
C104 C105 1.360(10) .
C105 C106 1.325(9) .
C106 N18 1.336(9) .
C107 N18 1.350(9) .
C107 C108 1.380(9) .
N6 Co1 2.100(5) 16_465
N12 Co4 2.073(5) 4_565
N18 Co5 2.050(5) 16_465
O4 Co4 2.012(5) 12_464
O5 Co3 2.032(5) 12_464
O14 Co4 2.029(5) 8_564
O15 Co3 2.035(4) 8_564
O18 C50 1.406(8) 5_554
O24 Co6 2.062(5) 11_554
O25 Co5 2.022(4) 11_554
O28 C75 1.360(11) 2_675
O31 C82 1.371(8) 14_565
