#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/33/7013354.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_7013354
loop_
_publ_author_name
'Marilyn M. Olmstead'
'Ana de Bettencourt-Dias'
'Hon Man Lee'
'David Pham'
'Alan L. Balch'
_publ_section_title
;
 Interactions of metalloporphyrins as donors with the electron
 acceptors C60, tetracyanoquinomethane (TCNQ) and
 trinitrofluorenylidenemalonitrile
;
_journal_issue                   16
_journal_name_full               'Dalton Trans.'
_journal_page_first              3227
_journal_page_last               3232
_journal_paper_doi               10.1039/b306714a
_journal_year                    2003
_chemical_formula_sum            'C52 H48 Co N9 O6'
_chemical_formula_weight         953.92
_chemical_name_common            TNFM$.!Co(OEP)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.873(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2190(10)
_cell_length_b                   22.5632(17)
_cell_length_c                   15.0954(11)
_cell_measurement_reflns_used    4158
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.4
_cell_volume                     4406.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.10
_diffrn_reflns_av_sigmaI/netI    0.10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41106
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         10084
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0661P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                4933
_reflns_number_total             10084
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b306714a.txt
_cod_data_source_block           ab028
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7013354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.01449(15) Uani 1 2 d S . .
N1 N 0.5004(2) 0.41309(11) 0.48857(17) 0.0144(6) Uani 1 1 d . . .
N2 N 0.4661(2) 0.50825(11) 0.36729(17) 0.0171(6) Uani 1 1 d . . .
C1 C 0.5196(3) 0.37095(14) 0.5568(2) 0.0190(8) Uani 1 1 d . . .
C2 C 0.5129(2) 0.31151(14) 0.5187(2) 0.0212(8) Uani 1 1 d . . .
C3 C 0.4909(2) 0.31778(14) 0.4276(2) 0.0189(7) Uani 1 1 d . . .
C4 C 0.4825(2) 0.38068(14) 0.4094(2) 0.0172(7) Uani 1 1 d . . .
C5 C 0.4604(2) 0.40393(14) 0.3240(2) 0.0183(8) Uani 1 1 d . . .
H5 H 0.4491 0.3768 0.2748 0.022 Uiso 1 1 calc R . .
C6 C 0.4532(3) 0.46358(14) 0.3034(2) 0.0190(7) Uani 1 1 d . . .
C7 C 0.4311(3) 0.48707(15) 0.2127(2) 0.0208(8) Uani 1 1 d . . .
C8 C 0.4311(3) 0.54702(15) 0.2207(2) 0.0218(8) Uani 1 1 d . . .
C9 C 0.4533(2) 0.55991(14) 0.3164(2) 0.0183(7) Uani 1 1 d . . .
C10 C 0.4603(2) 0.61653(14) 0.3525(2) 0.0187(8) Uani 1 1 d . . .
H10 H 0.4504 0.6490 0.3114 0.022 Uiso 1 1 calc R . .
C11 C 0.5267(3) 0.25513(14) 0.5730(2) 0.0246(8) Uani 1 1 d . . .
H11A H 0.5739 0.2628 0.6319 0.029 Uiso 1 1 calc R . .
H11B H 0.5598 0.2251 0.5405 0.029 Uiso 1 1 calc R . .
C12 C 0.4259(3) 0.23016(15) 0.5903(3) 0.0331(9) Uani 1 1 d . . .
H12A H 0.3929 0.2595 0.6230 0.050 Uiso 1 1 calc R . .
H12B H 0.4400 0.1939 0.6265 0.050 Uiso 1 1 calc R . .
H12C H 0.3798 0.2209 0.5323 0.050 Uiso 1 1 calc R . .
C13 C 0.4721(3) 0.27062(14) 0.3566(2) 0.0263(8) Uani 1 1 d . . .
H13A H 0.5064 0.2335 0.3819 0.032 Uiso 1 1 calc R . .
H13B H 0.5032 0.2829 0.3051 0.032 Uiso 1 1 calc R . .
C14 C 0.3569(3) 0.25887(16) 0.3224(2) 0.0318(9) Uani 1 1 d . . .
H14A H 0.3261 0.2460 0.3730 0.048 Uiso 1 1 calc R . .
H14B H 0.3477 0.2278 0.2761 0.048 Uiso 1 1 calc R . .
H14C H 0.3229 0.2953 0.2962 0.048 Uiso 1 1 calc R . .
C15 C 0.4105(3) 0.45071(16) 0.1281(2) 0.0296(9) Uani 1 1 d . . .
H15A H 0.4597 0.4171 0.1352 0.035 Uiso 1 1 calc R . .
H15B H 0.4225 0.4753 0.0770 0.035 Uiso 1 1 calc R . .
C16 C 0.2998(3) 0.42646(19) 0.1056(3) 0.0457(11) Uani 1 1 d . . .
H16A H 0.2865 0.4034 0.1570 0.068 Uiso 1 1 calc R . .
H16B H 0.2914 0.4010 0.0520 0.068 Uiso 1 1 calc R . .
H16C H 0.2509 0.4595 0.0934 0.068 Uiso 1 1 calc R . .
C17 C 0.4161(3) 0.59154(15) 0.1444(2) 0.0279(9) Uani 1 1 d . . .
H17A H 0.3908 0.6292 0.1654 0.033 Uiso 1 1 calc R . .
H17B H 0.3627 0.5766 0.0934 0.033 Uiso 1 1 calc R . .
C18 C 0.5156(3) 0.60333(16) 0.1110(3) 0.0351(9) Uani 1 1 d . . .
H18A H 0.5664 0.6221 0.1594 0.053 Uiso 1 1 calc R . .
H18B H 0.5009 0.6297 0.0583 0.053 Uiso 1 1 calc R . .
H18C H 0.5435 0.5658 0.0938 0.053 Uiso 1 1 calc R . .
O1A O 0.3239(3) 0.53657(19) 0.8383(3) 0.0342(12) Uani 0.592(4) 1 d PD A 1
O2A O 0.3589(4) 0.6178(2) 0.7771(4) 0.0353(13) Uani 0.592(4) 1 d PD A 1
N5A N 0.3256(4) 0.5666(2) 0.7697(3) 0.0249(12) Uani 0.592(4) 1 d PD A 1
O1B O 0.2885(5) 0.7382(3) 0.7480(4) 0.044(2) Uani 0.408(4) 1 d PD A 2
O2B O 0.3475(6) 0.6498(4) 0.7570(5) 0.041(2) Uani 0.408(4) 1 d PD A 2
N5B N 0.2996(5) 0.6904(3) 0.7116(5) 0.0225(17) Uani 0.408(4) 1 d PD A 2
O3 O 0.29971(19) 0.35808(10) 0.67082(16) 0.0298(6) Uani 1 1 d . . .
O4 O 0.2621(2) 0.35753(11) 0.52335(17) 0.0322(7) Uani 1 1 d . . .
O5 O 0.1842(3) 0.80315(12) 0.35946(19) 0.0582(9) Uani 1 1 d . . .
O6 O 0.2415(3) 0.84555(12) 0.4865(2) 0.0653(11) Uani 1 1 d . . .
N6 N 0.2792(2) 0.38335(12) 0.5974(2) 0.0259(7) Uani 1 1 d . . .
N7 N 0.1982(2) 0.45613(14) 0.2900(2) 0.0324(8) Uani 1 1 d . A .
N8 N 0.1828(3) 0.63922(13) 0.2155(2) 0.0359(8) Uani 1 1 d . A .
N9 N 0.2190(2) 0.80147(13) 0.4403(2) 0.0339(8) Uani 1 1 d . . .
C37 C 0.2672(3) 0.68766(15) 0.6219(2) 0.0283(8) Uani 1 1 d . . .
C38 C 0.2616(2) 0.63496(15) 0.5723(2) 0.0231(8) Uani 1 1 d . A .
C39 C 0.2712(2) 0.57069(14) 0.5967(2) 0.0200(7) Uani 1 1 d . . .
C40 C 0.2930(3) 0.54010(15) 0.6783(2) 0.0249(8) Uani 1 1 d . A .
C41 C 0.2945(3) 0.47808(15) 0.6785(2) 0.0228(8) Uani 1 1 d . . .
H41 H 0.3089 0.4568 0.7340 0.027 Uiso 1 1 calc R A .
C42 C 0.2748(3) 0.44849(15) 0.5971(2) 0.0238(8) Uani 1 1 d . A .
C43 C 0.2546(2) 0.47661(16) 0.5130(2) 0.0244(8) Uani 1 1 d . . .
H43 H 0.2427 0.4549 0.4580 0.029 Uiso 1 1 calc R A .
C44 C 0.2527(3) 0.53792(16) 0.5142(2) 0.0247(8) Uani 1 1 d . A .
C45 C 0.2322(2) 0.57882(15) 0.4372(2) 0.0215(7) Uani 1 1 d . . .
C46 C 0.2394(2) 0.63930(14) 0.4758(2) 0.0215(8) Uani 1 1 d . A .
C47 C 0.2246(2) 0.69336(14) 0.4321(2) 0.0243(8) Uani 1 1 d . . .
H47 H 0.2091 0.6960 0.3679 0.029 Uiso 1 1 calc R A .
C48 C 0.2332(2) 0.74323(15) 0.4858(2) 0.0279(9) Uani 1 1 d . A .
C49 C 0.2533(3) 0.74144(15) 0.5790(2) 0.0283(8) Uani 1 1 d . A .
H49 H 0.2573 0.7771 0.6132 0.034 Uiso 1 1 calc R . .
C50 C 0.2124(3) 0.56425(15) 0.3474(2) 0.0236(8) Uani 1 1 d . A .
C51 C 0.2048(3) 0.50349(17) 0.3155(2) 0.0254(8) Uani 1 1 d . . .
C52 C 0.1952(3) 0.60676(16) 0.2753(2) 0.0277(8) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 0.5000 0.01284(15) Uani 1 2 d S . .
N3 N -0.0024(2) 0.41345(11) 0.48443(17) 0.0157(6) Uani 1 1 d . . .
N4 N 0.03078(19) 0.48955(11) 0.63213(16) 0.0140(6) Uani 1 1 d . . .
C19 C -0.0185(2) 0.38231(13) 0.4043(2) 0.0165(7) Uani 1 1 d . . .
C20 C -0.0100(2) 0.31902(14) 0.4200(2) 0.0170(7) Uani 1 1 d . . .
C21 C 0.0099(2) 0.31129(13) 0.5113(2) 0.0172(7) Uani 1 1 d . . .
C22 C 0.0152(2) 0.36970(13) 0.5504(2) 0.0150(7) Uani 1 1 d . . .
C23 C 0.0348(2) 0.38109(13) 0.6423(2) 0.0163(7) Uani 1 1 d . . .
H23 H 0.0437 0.3480 0.6821 0.020 Uiso 1 1 calc R . .
C24 C 0.0424(2) 0.43701(14) 0.6807(2) 0.0161(7) Uani 1 1 d . . .
C25 C 0.0659(2) 0.44739(13) 0.7771(2) 0.0165(7) Uani 1 1 d . . .
C26 C 0.0714(2) 0.50746(14) 0.7879(2) 0.0184(7) Uani 1 1 d . . .
C27 C 0.0486(2) 0.53283(13) 0.6983(2) 0.0151(7) Uani 1 1 d . . .
C28 C 0.0423(2) 0.59304(13) 0.6809(2) 0.0176(7) Uani 1 1 d . . .
H28 H 0.0554 0.6192 0.7313 0.021 Uiso 1 1 calc R . .
C29 C -0.0131(3) 0.27333(14) 0.3476(2) 0.0223(8) Uani 1 1 d . . .
H29A H -0.0697 0.2826 0.2955 0.027 Uiso 1 1 calc R . .
H29B H -0.0269 0.2339 0.3712 0.027 Uiso 1 1 calc R . .
C30 C 0.0905(3) 0.27225(15) 0.3166(2) 0.0314(9) Uani 1 1 d . . .
H30A H 0.1023 0.3108 0.2905 0.047 Uiso 1 1 calc R . .
H30B H 0.0889 0.2412 0.2709 0.047 Uiso 1 1 calc R . .
H30C H 0.1466 0.2641 0.3687 0.047 Uiso 1 1 calc R . .
C31 C 0.0273(3) 0.25386(14) 0.5618(2) 0.0210(8) Uani 1 1 d . . .
H31A H -0.0130 0.2225 0.5244 0.025 Uiso 1 1 calc R . .
H31B H 0.0003 0.2575 0.6181 0.025 Uiso 1 1 calc R . .
C32 C 0.1402(3) 0.23460(15) 0.5866(2) 0.0280(8) Uani 1 1 d . . .
H32A H 0.1684 0.2321 0.5315 0.042 Uiso 1 1 calc R . .
H32B H 0.1449 0.1957 0.6160 0.042 Uiso 1 1 calc R . .
H32C H 0.1798 0.2636 0.6280 0.042 Uiso 1 1 calc R . .
C33 C 0.0865(3) 0.40073(14) 0.8490(2) 0.0207(8) Uani 1 1 d . . .
H33A H 0.0384 0.3672 0.8312 0.025 Uiso 1 1 calc R . .
H33B H 0.0734 0.4173 0.9063 0.025 Uiso 1 1 calc R . .
C34 C 0.1981(3) 0.37794(15) 0.8645(2) 0.0257(8) Uani 1 1 d . . .
H34A H 0.2119 0.3623 0.8076 0.039 Uiso 1 1 calc R . .
H34B H 0.2077 0.3464 0.9101 0.039 Uiso 1 1 calc R . .
H34C H 0.2459 0.4105 0.8858 0.039 Uiso 1 1 calc R . .
C35 C 0.0962(3) 0.54223(15) 0.8747(2) 0.0256(8) Uani 1 1 d . . .
H35A H 0.1400 0.5765 0.8664 0.031 Uiso 1 1 calc R . .
H35B H 0.1365 0.5168 0.9228 0.031 Uiso 1 1 calc R . .
C36 C -0.0002(3) 0.56481(18) 0.9059(2) 0.0402(10) Uani 1 1 d . . .
H36A H -0.0412 0.5896 0.8583 0.060 Uiso 1 1 calc R . .
H36B H 0.0208 0.5883 0.9612 0.060 Uiso 1 1 calc R . .
H36C H -0.0419 0.5310 0.9180 0.060 Uiso 1 1 calc 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
_geom_angle_publ_flag
N1 Co1 N1 180.00(15) . 3_666 ?
N1 Co1 N2 90.53(10) . . ?
N1 Co1 N2 89.47(10) 3_666 . ?
N1 Co1 N2 89.47(10) . 3_666 ?
N1 Co1 N2 90.53(10) 3_666 3_666 ?
N2 Co1 N2 180.000(1) . 3_666 ?
C4 N1 C1 104.6(2) . . ?
C4 N1 Co1 126.9(2) . . ?
C1 N1 Co1 128.4(2) . . ?
C6 N2 C9 104.0(3) . . ?
C6 N2 Co1 127.7(2) . . ?
C9 N2 Co1 128.3(2) . . ?
C10 C1 N1 124.7(3) 3_666 . ?
C10 C1 C2 124.6(3) 3_666 . ?
N1 C1 C2 110.6(3) . . ?
C3 C2 C1 106.7(3) . . ?
C3 C2 C11 128.2(3) . . ?
C1 C2 C11 125.0(3) . . ?
C2 C3 C4 106.7(3) . . ?
C2 C3 C13 128.6(3) . . ?
C4 C3 C13 124.6(3) . . ?
C5 C4 N1 125.4(3) . . ?
C5 C4 C3 123.3(3) . . ?
N1 C4 C3 111.3(3) . . ?
C4 C5 C6 125.3(3) . . ?
C5 C6 N2 124.1(3) . . ?
C5 C6 C7 124.3(3) . . ?
N2 C6 C7 111.5(3) . . ?
C8 C7 C6 106.6(3) . . ?
C8 C7 C15 128.2(3) . . ?
C6 C7 C15 125.1(3) . . ?
C7 C8 C9 106.6(3) . . ?
C7 C8 C17 126.7(3) . . ?
C9 C8 C17 126.6(3) . . ?
C10 C9 N2 124.5(3) . . ?
C10 C9 C8 124.3(3) . . ?
N2 C9 C8 111.2(3) . . ?
C1 C10 C9 124.5(3) 3_666 . ?
C2 C11 C12 113.2(3) . . ?
C3 C13 C14 111.9(3) . . ?
C7 C15 C16 112.5(3) . . ?
C8 C17 C18 112.4(3) . . ?
O2A N5A O1A 120.2(5) . . ?
O2A N5A C40 119.5(5) . . ?
O1A N5A C40 120.3(4) . . ?
O2B N5B O1B 119.7(7) . . ?
O2B N5B C37 123.2(6) . . ?
O1B N5B C37 116.7(6) . . ?
O3 N6 O4 124.2(3) . . ?
O3 N6 C42 117.9(3) . . ?
O4 N6 C42 117.9(3) . . ?
O5 N9 O6 123.3(3) . . ?
O5 N9 C48 118.8(3) . . ?
O6 N9 C48 118.0(3) . . ?
N5B C37 C49 114.9(4) . . ?
N5B C37 C38 123.6(4) . . ?
C49 C37 C38 120.9(3) . . ?
C37 C38 C46 117.7(3) . . ?
C37 C38 C39 134.5(3) . . ?
C46 C38 C39 107.9(3) . . ?
C40 C39 C44 118.9(3) . . ?
C40 C39 C38 133.8(3) . . ?
C44 C39 C38 107.3(3) . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 N5A 126.3(3) . . ?
C41 C40 N5A 113.5(4) . . ?
C42 C41 C40 118.9(3) . . ?
C41 C42 C43 123.9(3) . . ?
C41 C42 N6 118.9(3) . . ?
C43 C42 N6 117.2(3) . . ?
C44 C43 C42 116.3(3) . . ?
C43 C44 C39 121.9(3) . . ?
C43 C44 C45 128.4(4) . . ?
C39 C44 C45 109.7(3) . . ?
C50 C45 C44 127.0(3) . . ?
C50 C45 C46 126.6(3) . . ?
C44 C45 C46 106.4(3) . . ?
C47 C46 C38 121.8(3) . . ?
C47 C46 C45 129.4(3) . . ?
C38 C46 C45 108.7(3) . . ?
C48 C47 C46 117.0(3) . . ?
C49 C48 C47 123.5(3) . . ?
C49 C48 N9 118.7(3) . . ?
C47 C48 N9 117.8(3) . . ?
C37 C49 C48 119.1(3) . . ?
C45 C50 C52 124.1(3) . . ?
C45 C50 C51 122.9(3) . . ?
C52 C50 C51 113.0(3) . . ?
N7 C51 C50 179.4(4) . . ?
N8 C52 C50 177.4(4) . . ?
N3 Co2 N3 180.00(15) . 3_566 ?
N3 Co2 N4 90.17(10) . 3_566 ?
N3 Co2 N4 89.83(10) 3_566 3_566 ?
N3 Co2 N4 89.83(10) . . ?
N3 Co2 N4 90.17(10) 3_566 . ?
N4 Co2 N4 180.000(1) 3_566 . ?
C19 N3 C22 103.9(2) . . ?
C19 N3 Co2 127.4(2) . . ?
C22 N3 Co2 128.7(2) . . ?
C27 N4 C24 103.8(2) . . ?
C27 N4 Co2 128.1(2) . . ?
C24 N4 Co2 128.1(2) . . ?
N3 C19 C28 125.4(3) . 3_566 ?
N3 C19 C20 111.5(3) . . ?
C28 C19 C20 123.1(3) 3_566 . ?
C21 C20 C19 106.5(3) . . ?
C21 C20 C29 128.5(3) . . ?
C19 C20 C29 124.8(3) . . ?
C20 C21 C22 106.3(3) . . ?
C20 C21 C31 127.2(3) . . ?
C22 C21 C31 126.5(3) . . ?
C23 C22 N3 123.9(3) . . ?
C23 C22 C21 124.4(3) . . ?
N3 C22 C21 111.7(3) . . ?
C22 C23 C24 124.9(3) . . ?
C23 C24 N4 124.6(3) . . ?
C23 C24 C25 123.5(3) . . ?
N4 C24 C25 111.8(3) . . ?
C26 C25 C24 106.1(3) . . ?
C26 C25 C33 127.9(3) . . ?
C24 C25 C33 125.9(3) . . ?
C25 C26 C27 106.6(3) . . ?
C25 C26 C35 128.2(3) . . ?
C27 C26 C35 125.2(3) . . ?
N4 C27 C28 124.2(3) . . ?
N4 C27 C26 111.7(3) . . ?
C28 C27 C26 124.1(3) . . ?
C19 C28 C27 124.5(3) 3_566 . ?
C20 C29 C30 109.9(3) . . ?
C21 C31 C32 114.3(3) . . ?
C25 C33 C34 111.9(3) . . ?
C26 C35 C36 113.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.969(2) . ?
Co1 N1 1.969(2) 3_666 ?
Co1 N2 1.970(3) . ?
Co1 N2 1.970(3) 3_666 ?
N1 C4 1.379(4) . ?
N1 C1 1.386(4) . ?
N2 C6 1.382(4) . ?
N2 C9 1.387(4) . ?
C1 C10 1.371(5) 3_666 ?
C1 C2 1.454(4) . ?
C2 C3 1.353(5) . ?
C2 C11 1.504(4) . ?
C3 C4 1.446(4) . ?
C3 C13 1.495(4) . ?
C4 C5 1.367(5) . ?
C5 C6 1.380(4) . ?
C6 C7 1.441(5) . ?
C7 C8 1.358(5) . ?
C7 C15 1.495(4) . ?
C8 C9 1.444(4) . ?
C8 C17 1.510(4) . ?
C9 C10 1.384(4) . ?
C10 C1 1.371(5) 3_666 ?
C11 C12 1.518(5) . ?
C13 C14 1.528(5) . ?
C15 C16 1.532(5) . ?
C17 C18 1.526(5) . ?
O1A N5A 1.242(6) . ?
O2A N5A 1.234(6) . ?
N5A C40 1.483(6) . ?
O1B N5B 1.233(8) . ?
O2B N5B 1.237(9) . ?
N5B C37 1.335(7) . ?
O3 N6 1.226(3) . ?
O4 N6 1.239(4) . ?
O5 N9 1.213(4) . ?
O6 N9 1.216(4) . ?
N6 C42 1.471(4) . ?
N7 C51 1.134(4) . ?
N8 C52 1.147(4) . ?
N9 C48 1.477(4) . ?
C37 C49 1.370(5) . ?
C37 C38 1.399(5) . ?
C38 C46 1.429(5) . ?
C38 C39 1.495(4) . ?
C39 C40 1.390(5) . ?
C39 C44 1.426(5) . ?
C40 C41 1.400(5) . ?
C41 C42 1.375(5) . ?
C42 C43 1.395(5) . ?
C43 C44 1.384(5) . ?
C44 C45 1.465(5) . ?
C45 C50 1.366(5) . ?
C45 C46 1.479(5) . ?
C46 C47 1.381(4) . ?
C47 C48 1.378(5) . ?
C48 C49 1.378(5) . ?
C50 C52 1.434(5) . ?
C50 C51 1.450(5) . ?
Co2 N3 1.966(2) . ?
Co2 N3 1.966(2) 3_566 ?
Co2 N4 1.966(2) 3_566 ?
Co2 N4 1.966(2) . ?
N3 C19 1.377(4) . ?
N3 C22 1.387(4) . ?
N4 C27 1.382(4) . ?
N4 C24 1.386(4) . ?
C19 C28 1.378(4) 3_566 ?
C19 C20 1.448(4) . ?
C20 C21 1.361(4) . ?
C20 C29 1.496(4) . ?
C21 C22 1.440(4) . ?
C21 C31 1.497(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.444(4) . ?
C25 C26 1.365(4) . ?
C25 C33 1.496(4) . ?
C26 C27 1.443(4) . ?
C26 C35 1.504(4) . ?
C27 C28 1.383(4) . ?
C28 C19 1.378(4) 3_566 ?
C29 C30 1.537(5) . ?
C31 C32 1.525(4) . ?
C33 C34 1.533(5) . ?
C35 C36 1.533(5) . ?
