#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/18/4311896.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_4311896
loop_
_publ_author_name
'Long Pan'
'Xiaoying Huang'
'Hoa-Loan N. Phan'
'T. J. Emge'
'Jing Li'
'Xiaotai Wang'
_publ_section_title
;
 1-D Infinite Array of Metalloporphyrin Cages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6878
_journal_page_last               6880
_journal_paper_doi               10.1021/ic049141i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '[Co3(dpydpp)3].4DMF'
_chemical_formula_sum            'C138 H106 Co3 N22 O4'
_chemical_formula_weight         2313.24
_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                90.1680(10)
_cell_angle_beta                 104.6650(10)
_cell_angle_gamma                98.7190(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7984(5)
_cell_length_b                   14.7047(6)
_cell_length_c                   16.5434(7)
_cell_measurement_reflns_used    11563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.010
_cell_measurement_theta_min      4.927
_cell_volume                     2742.0(2)
_computing_cell_refinement       'SAINT+ V6.02A (Bruker-AXS, 2001)'
_computing_data_collection       'SMART (Bruker-AXS, 2001)'
_computing_data_reduction        'SAINT+ V6.02A (Bruker-AXS, 2001)'
_computing_molecular_graphics    'Materials Studio(MCI, 2001)'
_computing_publication_material  'Window Word2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean .8
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX'
_diffrn_measurement_method       '0.3 deg omeg slices'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38630
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2.03 (Bruker-AXS, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1201
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         16475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0629
_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)+(0.0200P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                11646
_reflns_number_total             16475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049141isi20040630_030352.cif
_cod_data_source_block           porphco
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4311896
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
Co1 Co 0.0000 1.0000 0.0000 0.01225(10) Uani 1 2 d S . .
Co2 Co 0.39242(3) 0.56431(2) 0.35722(2) 0.01361(8) Uani 1 1 d . . .
N1 N -0.03975(18) 0.95463(14) 0.10497(13) 0.0144(4) Uani 1 1 d . . .
N2 N 0.13334(19) 0.92970(14) 0.02206(13) 0.0168(4) Uani 1 1 d . . .
N4 N 0.28691(19) 0.45112(14) 0.36917(13) 0.0165(4) Uani 1 1 d . . .
N5 N 0.40720(19) 0.60274(14) 0.47431(13) 0.0154(4) Uani 1 1 d . . .
N6 N 0.50198(19) 0.67604(14) 0.34562(13) 0.0154(4) Uani 1 1 d . . .
N7 N 0.40073(19) 0.51665(14) 0.24784(13) 0.0157(4) Uani 1 1 d . . .
C1 C -0.1249(2) 0.98034(18) 0.14042(16) 0.0183(5) Uani 1 1 d . . .
C2 C -0.1208(2) 0.93798(18) 0.21897(16) 0.0196(5) Uani 1 1 d . . .
H2A H -0.1689 0.9463 0.2557 0.024 Uiso 1 1 calc R . .
C3 C -0.0361(2) 0.88444(17) 0.23057(16) 0.0180(5) Uani 1 1 d . . .
H3A H -0.0141 0.8466 0.2766 0.022 Uiso 1 1 calc R . .
C4 C 0.0154(2) 0.89498(16) 0.16041(15) 0.0138(5) Uani 1 1 d . . .
C5 C 0.1082(2) 0.85222(17) 0.14945(15) 0.0154(5) Uani 1 1 d . . .
C6 C 0.1660(2) 0.87237(18) 0.08682(16) 0.0180(5) Uani 1 1 d . . .
C7 C 0.2694(3) 0.8352(2) 0.08085(19) 0.0299(7) Uani 1 1 d . . .
H7A H 0.3098 0.7950 0.1185 0.036 Uiso 1 1 calc R . .
C8 C 0.2983(3) 0.8682(2) 0.0117(2) 0.0348(8) Uani 1 1 d . . .
H8A H 0.3634 0.8561 -0.0084 0.042 Uiso 1 1 calc R . .
C9 C 0.2119(3) 0.9250(2) -0.02598(18) 0.0238(6) Uani 1 1 d . . .
C10 C 0.2076(3) 0.96428(19) -0.10296(17) 0.0232(6) Uani 1 1 d . . .
C11 C 0.1490(2) 0.77772(17) 0.20604(16) 0.0157(5) Uani 1 1 d . . .
C12 C 0.1365(2) 0.68834(17) 0.17260(16) 0.0166(5) Uani 1 1 d . . .
H12A H 0.0934 0.6730 0.1163 0.020 Uiso 1 1 calc R . .
C13 C 0.1876(2) 0.62235(17) 0.22248(16) 0.0167(5) Uani 1 1 d . . .
H13A H 0.1788 0.5620 0.1988 0.020 Uiso 1 1 calc R . .
N3 N 0.24862(19) 0.63933(14) 0.30237(13) 0.0156(4) Uani 1 1 d . . .
C14 C 0.2531(2) 0.72359(17) 0.33559(16) 0.0171(5) Uani 1 1 d . . .
H14A H 0.2912 0.7356 0.3933 0.021 Uiso 1 1 calc R . .
C15 C 0.2054(2) 0.79411(17) 0.29030(16) 0.0181(5) Uani 1 1 d . . .
H15A H 0.2111 0.8528 0.3166 0.022 Uiso 1 1 calc R . .
C16 C 0.2969(3) 0.9419(2) -0.14760(19) 0.0343(8) Uani 1 1 d . . .
C17 C 0.2765(4) 0.8611(3) -0.1939(3) 0.0618(13) Uani 1 1 d . . .
H17A H 0.2029 0.8213 -0.2018 0.074 Uiso 1 1 calc R . .
C18 C 0.3637(5) 0.8369(4) -0.2296(3) 0.0757(17) Uani 1 1 d . . .
H18A H 0.3491 0.7802 -0.2608 0.091 Uiso 1 1 calc R . .
C19 C 0.4684(4) 0.8929(5) -0.2204(3) 0.0779(19) Uani 1 1 d . . .
H19A H 0.5264 0.8770 -0.2463 0.094 Uiso 1 1 calc R . .
C20 C 0.4888(4) 0.9711(5) -0.1740(3) 0.088(2) Uani 1 1 d . . .
H20A H 0.5632 1.0099 -0.1659 0.105 Uiso 1 1 calc R . .
C21 C 0.4042(3) 0.9972(4) -0.1375(2) 0.0602(13) Uani 1 1 d . . .
H21A H 0.4209 1.0536 -0.1055 0.072 Uiso 1 1 calc R . .
C22 C 0.2368(2) 0.38027(17) 0.31001(16) 0.0181(5) Uani 1 1 d . . .
C23 C 0.1428(2) 0.32182(18) 0.33434(17) 0.0219(6) Uani 1 1 d . . .
H23A H 0.0935 0.2695 0.3035 0.026 Uiso 1 1 calc R . .
C24 C 0.1380(2) 0.35527(18) 0.40893(17) 0.0212(5) Uani 1 1 d . . .
H24A H 0.0841 0.3313 0.4405 0.025 Uiso 1 1 calc R . .
C25 C 0.2297(2) 0.43414(17) 0.43185(16) 0.0175(5) Uani 1 1 d . . .
C26 C 0.2602(2) 0.48236(17) 0.50882(16) 0.0179(5) Uani 1 1 d . . .
C27 C 0.3498(2) 0.55786(17) 0.52953(16) 0.0169(5) Uani 1 1 d . . .
C28 C 0.3931(2) 0.60249(18) 0.61160(16) 0.0202(5) Uani 1 1 d . . .
H28A H 0.3687 0.5840 0.6604 0.024 Uiso 1 1 calc R . .
C29 C 0.4745(2) 0.67532(18) 0.60598(16) 0.0206(5) Uani 1 1 d . . .
H29A H 0.5193 0.7175 0.6502 0.025 Uiso 1 1 calc R . .
C30 C 0.4810(2) 0.67717(17) 0.52020(16) 0.0164(5) Uani 1 1 d . . .
C31 C 0.5442(2) 0.74829(17) 0.48665(16) 0.0169(5) Uani 1 1 d . . .
C32 C 0.5466(2) 0.74890(17) 0.40292(16) 0.0176(5) Uani 1 1 d . . .
C33 C 0.5943(3) 0.82768(19) 0.36407(18) 0.0260(6) Uani 1 1 d . . .
H33A H 0.6290 0.8864 0.3903 0.031 Uiso 1 1 calc R . .
C34 C 0.5804(3) 0.8024(2) 0.28348(18) 0.0304(7) Uani 1 1 d . . .
H34A H 0.6020 0.8404 0.2417 0.036 Uiso 1 1 calc R . .
C35 C 0.5270(2) 0.70742(18) 0.27233(17) 0.0201(5) Uani 1 1 d . . .
C36 C 0.5100(2) 0.65325(18) 0.19970(16) 0.0194(5) Uani 1 1 d . . .
C37 C 0.4590(2) 0.56086(17) 0.19296(16) 0.0174(5) Uani 1 1 d . . .
C38 C 0.4551(3) 0.49911(19) 0.12441(17) 0.0239(6) Uani 1 1 d . . .
H38A H 0.4905 0.5126 0.0794 0.029 Uiso 1 1 calc R . .
C39 C 0.3916(3) 0.41844(19) 0.13630(18) 0.0251(6) Uani 1 1 d . . .
H39A H 0.3750 0.3638 0.1018 0.030 Uiso 1 1 calc R . .
C40 C 0.3540(2) 0.43055(17) 0.21089(16) 0.0192(5) Uani 1 1 d . . .
C41 C 0.2726(2) 0.36720(17) 0.23782(16) 0.0187(5) Uani 1 1 d . . .
C42 C 0.1942(2) 0.44858(18) 0.57197(16) 0.0191(5) Uani 1 1 d . . .
C43 C 0.2084(3) 0.3635(2) 0.60707(19) 0.0283(6) Uani 1 1 d . . .
H43A H 0.2634 0.3291 0.5933 0.034 Uiso 1 1 calc R . .
C44 C 0.1429(3) 0.3291(2) 0.6618(2) 0.0349(7) Uani 1 1 d . . .
H44A H 0.1535 0.2712 0.6854 0.042 Uiso 1 1 calc R . .
C45 C 0.0625(3) 0.3778(2) 0.6826(2) 0.0332(7) Uani 1 1 d . . .
H45A H 0.0180 0.3539 0.7205 0.040 Uiso 1 1 calc R . .
C46 C 0.0474(3) 0.4616(2) 0.6479(2) 0.0343(7) Uani 1 1 d . . .
H46A H -0.0086 0.4952 0.6612 0.041 Uiso 1 1 calc R . .
C47 C 0.1137(3) 0.4970(2) 0.59357(19) 0.0284(6) Uani 1 1 d . . .
H47A H 0.1036 0.5554 0.5709 0.034 Uiso 1 1 calc R . .
C48 C 0.6085(3) 0.83128(18) 0.54063(16) 0.0213(6) Uani 1 1 d . . .
C49 C 0.5488(3) 0.8895(2) 0.5742(2) 0.0349(8) Uani 1 1 d . . .
H49A H 0.4652 0.8760 0.5657 0.042 Uiso 1 1 calc R . .
C50 C 0.6132(4) 0.9682(2) 0.6206(2) 0.0478(10) Uani 1 1 d . . .
H50A H 0.5705 1.0080 0.6422 0.057 Uiso 1 1 calc R . .
N8 N 0.7295(3) 0.99110(19) 0.63666(18) 0.0464(8) Uani 1 1 d . . .
C51 C 0.7861(3) 0.9351(2) 0.6046(2) 0.0400(8) Uani 1 1 d . . .
H51A H 0.8699 0.9502 0.6151 0.048 Uiso 1 1 calc R . .
C52 C 0.7307(3) 0.8558(2) 0.55641(19) 0.0287(7) Uani 1 1 d . . .
H52A H 0.7759 0.8186 0.5344 0.034 Uiso 1 1 calc R . .
C53 C 0.5472(3) 0.69470(19) 0.12623(17) 0.0244(6) Uani 1 1 d . . .
C54 C 0.6625(4) 0.7369(3) 0.1331(2) 0.0515(11) Uani 1 1 d . . .
H54A H 0.7204 0.7372 0.1849 0.062 Uiso 1 1 calc R . .
C55 C 0.6950(4) 0.7788(3) 0.0653(3) 0.0692(16) Uani 1 1 d . . .
H55A H 0.7744 0.8079 0.0712 0.083 Uiso 1 1 calc R . .
C56 C 0.6125(4) 0.7782(2) -0.0102(2) 0.0527(12) Uani 1 1 d . . .
H56A H 0.6343 0.8080 -0.0561 0.063 Uiso 1 1 calc R . .
C57 C 0.4986(4) 0.7343(2) -0.0189(2) 0.0394(9) Uani 1 1 d . . .
H57A H 0.4420 0.7322 -0.0715 0.047 Uiso 1 1 calc R . .
C58 C 0.4655(3) 0.69279(19) 0.04894(18) 0.0265(6) Uani 1 1 d . . .
H58A H 0.3862 0.6629 0.0424 0.032 Uiso 1 1 calc R . .
C59 C 0.2171(2) 0.28264(18) 0.18331(17) 0.0205(6) Uani 1 1 d . . .
C60 C 0.1487(3) 0.28898(18) 0.10203(17) 0.0269(6) Uani 1 1 d . . .
H60A H 0.1368 0.3475 0.0803 0.032 Uiso 1 1 calc R . .
C61 C 0.0985(3) 0.20963(18) 0.05327(17) 0.0257(6) Uani 1 1 d . . .
H61A H 0.0516 0.2156 -0.0017 0.031 Uiso 1 1 calc R . .
N9 N 0.1121(2) 0.12460(15) 0.07897(14) 0.0195(5) Uani 1 1 d . . .
C62 C 0.1779(2) 0.11854(17) 0.15709(16) 0.0192(5) Uani 1 1 d . . .
H62A H 0.1888 0.0591 0.1768 0.023 Uiso 1 1 calc R . .
C63 C 0.2312(2) 0.19449(17) 0.21081(16) 0.0192(5) Uani 1 1 d . . .
H63A H 0.2769 0.1865 0.2658 0.023 Uiso 1 1 calc R . .
O1A O -0.3131(11) 0.0499(6) 0.4320(7) 0.116(3) Uani 0.45 1 d P . .
O1B O 0.0216(6) 0.1079(5) 0.5530(4) 0.0715(19) Uani 0.55 1 d P . .
N10 N -0.1279(3) 0.1487(3) 0.4581(2) 0.0699(12) Uani 1 1 d . . .
C64A C -0.2149(8) 0.0544(6) 0.4304(7) 0.045(2) Uani 0.45 1 d P . .
C64B C -0.0392(7) 0.1628(6) 0.5299(5) 0.0542(19) Uani 0.55 1 d P . .
C65 C -0.1752(5) 0.2306(4) 0.4539(5) 0.121(3) Uani 1 1 d . . .
H65A H -0.1111 0.2824 0.4743 0.181 Uiso 1 1 calc R . .
H65B H -0.2317 0.2272 0.4886 0.181 Uiso 1 1 calc R . .
H65C H -0.2161 0.2397 0.3957 0.181 Uiso 1 1 calc R . .
C66A C -0.0137(11) 0.1236(10) 0.4698(15) 0.130(8) Uani 0.45 1 d P . .
C66B C -0.1427(12) 0.0868(8) 0.3962(7) 0.104(5) Uani 0.55 1 d P . .
O2A O 0.2421(6) 0.6431(4) -0.2316(4) 0.0941(18) Uani 0.67 1 d P . .
O2B O 0.0532(10) 0.4989(10) -0.0094(8) 0.108(5) Uani 0.33 1 d P . .
N11 N 0.1778(5) 0.5468(4) -0.1157(5) 0.125(3) Uani 1 1 d . . .
C67A C 0.2500(6) 0.5677(6) -0.1897(6) 0.073(2) Uani 0.67 1 d P . .
C67B C 0.1263(15) 0.4814(12) -0.0440(10) 0.077(5) Uani 0.33 1 d P . .
C68 C 0.1145(6) 0.6141(4) -0.1147(4) 0.098(2) Uani 1 1 d . . .
H68A H 0.1302 0.6595 -0.1554 0.146 Uiso 1 1 calc R . .
H68B H 0.1369 0.6439 -0.0587 0.146 Uiso 1 1 calc R . .
H68C H 0.0299 0.5884 -0.1294 0.146 Uiso 1 1 calc R . .
C69A C 0.2038(7) 0.4608(5) -0.0920(5) 0.067(2) Uani 0.67 1 d P . .
C69B C 0.2493(16) 0.5325(10) -0.1319(7) 0.059(4) Uani 0.33 1 d 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
_geom_angle_publ_flag
N2 Co1 N2 180.0 . 2_575 ?
N2 Co1 N1 90.42(8) . 2_575 ?
N2 Co1 N1 89.58(8) 2_575 2_575 ?
N2 Co1 N1 89.58(8) . . ?
N2 Co1 N1 90.42(8) 2_575 . ?
N1 Co1 N1 180.0 2_575 . ?
N2 Co1 N9 87.35(9) . 2_565 ?
N2 Co1 N9 92.65(9) 2_575 2_565 ?
N1 Co1 N9 86.76(8) 2_575 2_565 ?
N1 Co1 N9 93.24(8) . 2_565 ?
N2 Co1 N9 92.65(9) . 1_565 ?
N2 Co1 N9 87.35(9) 2_575 1_565 ?
N1 Co1 N9 93.24(8) 2_575 1_565 ?
N1 Co1 N9 86.76(8) . 1_565 ?
N9 Co1 N9 180.0 2_565 1_565 ?
N4 Co2 N7 90.07(9) . . ?
N4 Co2 N6 178.44(9) . . ?
N7 Co2 N6 89.40(9) . . ?
N4 Co2 N5 90.20(9) . . ?
N7 Co2 N5 170.68(9) . . ?
N6 Co2 N5 90.10(9) . . ?
N4 Co2 N3 94.43(8) . . ?
N7 Co2 N3 93.28(8) . . ?
N6 Co2 N3 87.06(8) . . ?
N5 Co2 N3 95.99(8) . . ?
C1 N1 C4 104.6(2) . . ?
C1 N1 Co1 127.25(16) . . ?
C4 N1 Co1 128.09(17) . . ?
C9 N2 C6 105.0(2) . . ?
C9 N2 Co1 127.00(17) . . ?
C6 N2 Co1 127.98(17) . . ?
C25 N4 C22 105.1(2) . . ?
C25 N4 Co2 126.49(17) . . ?
C22 N4 Co2 127.39(17) . . ?
C30 N5 C27 104.9(2) . . ?
C30 N5 Co2 127.81(17) . . ?
C27 N5 Co2 127.18(17) . . ?
C32 N6 C35 105.0(2) . . ?
C32 N6 Co2 126.86(17) . . ?
C35 N6 Co2 126.57(17) . . ?
C40 N7 C37 104.7(2) . . ?
C40 N7 Co2 127.63(17) . . ?
C37 N7 Co2 127.58(17) . . ?
N1 C1 C10 124.6(2) . 2_575 ?
N1 C1 C2 110.8(2) . . ?
C10 C1 C2 124.6(2) 2_575 . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 H2A 126.5 . . ?
C1 C2 H2A 126.5 . . ?
C2 C3 C4 107.2(2) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
N1 C4 C5 124.2(2) . . ?
N1 C4 C3 110.4(2) . . ?
C5 C4 C3 125.3(2) . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 C11 116.1(2) . . ?
C4 C5 C11 119.8(2) . . ?
N2 C6 C5 125.6(2) . . ?
N2 C6 C7 110.5(2) . . ?
C5 C6 C7 123.9(2) . . ?
C8 C7 C6 106.9(2) . . ?
C8 C7 H7A 126.5 . . ?
C6 C7 H7A 126.5 . . ?
C7 C8 C9 107.0(3) . . ?
C7 C8 H8A 126.5 . . ?
C9 C8 H8A 126.5 . . ?
N2 C9 C10 126.4(2) . . ?
N2 C9 C8 110.5(2) . . ?
C10 C9 C8 123.0(3) . . ?
C1 C10 C9 123.9(2) 2_575 . ?
C1 C10 C16 119.6(2) 2_575 . ?
C9 C10 C16 116.5(2) . . ?
C15 C11 C12 117.6(2) . . ?
C15 C11 C5 122.9(2) . . ?
C12 C11 C5 119.4(2) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
N3 C13 C12 123.3(2) . . ?
N3 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
C13 N3 C14 116.9(2) . . ?
C13 N3 Co2 120.48(16) . . ?
C14 N3 Co2 117.32(17) . . ?
N3 C14 C15 123.6(2) . . ?
N3 C14 H14A 118.2 . . ?
C15 C14 H14A 118.2 . . ?
C14 C15 C11 119.0(2) . . ?
C14 C15 H15A 120.5 . . ?
C11 C15 H15A 120.5 . . ?
C21 C16 C17 118.1(3) . . ?
C21 C16 C10 121.4(3) . . ?
C17 C16 C10 120.3(3) . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 H19A 120.7 . . ?
C18 C19 H19A 120.7 . . ?
C19 C20 C21 121.8(5) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C16 C21 C20 120.2(5) . . ?
C16 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
N4 C22 C41 124.8(2) . . ?
N4 C22 C23 110.3(2) . . ?
C41 C22 C23 125.0(2) . . ?
C24 C23 C22 107.1(2) . . ?
C24 C23 H23A 126.5 . . ?
C22 C23 H23A 126.5 . . ?
C23 C24 C25 107.1(2) . . ?
C23 C24 H24A 126.4 . . ?
C25 C24 H24A 126.4 . . ?
N4 C25 C26 125.3(2) . . ?
N4 C25 C24 110.4(2) . . ?
C26 C25 C24 124.3(2) . . ?
C27 C26 C25 123.0(2) . . ?
C27 C26 C42 119.4(2) . . ?
C25 C26 C42 117.5(2) . . ?
N5 C27 C26 125.1(2) . . ?
N5 C27 C28 110.4(2) . . ?
C26 C27 C28 124.4(2) . . ?
C29 C28 C27 107.0(2) . . ?
C29 C28 H28A 126.5 . . ?
C27 C28 H28A 126.5 . . ?
C28 C29 C30 107.1(2) . . ?
C28 C29 H29A 126.5 . . ?
C30 C29 H29A 126.5 . . ?
N5 C30 C31 124.6(2) . . ?
N5 C30 C29 110.5(2) . . ?
C31 C30 C29 124.7(2) . . ?
C30 C31 C32 123.3(2) . . ?
C30 C31 C48 119.6(2) . . ?
C32 C31 C48 117.1(2) . . ?
N6 C32 C31 125.5(2) . . ?
N6 C32 C33 110.5(2) . . ?
C31 C32 C33 124.0(2) . . ?
C34 C33 C32 106.9(2) . . ?
C34 C33 H33A 126.6 . . ?
C32 C33 H33A 126.6 . . ?
C33 C34 C35 107.3(2) . . ?
C33 C34 H34A 126.4 . . ?
C35 C34 H34A 126.4 . . ?
N6 C35 C36 125.0(2) . . ?
N6 C35 C34 110.2(2) . . ?
C36 C35 C34 124.6(2) . . ?
C37 C36 C35 122.0(2) . . ?
C37 C36 C53 118.3(2) . . ?
C35 C36 C53 119.6(2) . . ?
N7 C37 C36 125.6(2) . . ?
N7 C37 C38 110.5(2) . . ?
C36 C37 C38 123.9(2) . . ?
C39 C38 C37 106.9(2) . . ?
C39 C38 H38A 126.6 . . ?
C37 C38 H38A 126.6 . . ?
C38 C39 C40 107.0(2) . . ?
C38 C39 H39A 126.5 . . ?
C40 C39 H39A 126.5 . . ?
N7 C40 C41 124.6(2) . . ?
N7 C40 C39 110.7(2) . . ?
C41 C40 C39 124.4(2) . . ?
C22 C41 C40 123.6(2) . . ?
C22 C41 C59 118.6(2) . . ?
C40 C41 C59 117.7(2) . . ?
C47 C42 C43 118.4(3) . . ?
C47 C42 C26 121.8(2) . . ?
C43 C42 C26 119.7(2) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C46 C45 C44 119.2(3) . . ?
C46 C45 H45A 120.4 . . ?
C44 C45 H45A 120.4 . . ?
C45 C46 C47 120.3(3) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C42 C47 C46 121.0(3) . . ?
C42 C47 H47A 119.5 . . ?
C46 C47 H47A 119.5 . . ?
C49 C48 C52 116.8(3) . . ?
C49 C48 C31 121.7(3) . . ?
C52 C48 C31 121.4(3) . . ?
C48 C49 C50 119.0(3) . . ?
C48 C49 H49A 120.5 . . ?
C50 C49 H49A 120.5 . . ?
N8 C50 C49 124.4(3) . . ?
N8 C50 H50A 117.8 . . ?
C49 C50 H50A 117.8 . . ?
C50 N8 C51 116.4(3) . . ?
N8 C51 C52 124.0(4) . . ?
N8 C51 H51A 118.0 . . ?
C52 C51 H51A 118.0 . . ?
C51 C52 C48 119.5(3) . . ?
C51 C52 H52A 120.3 . . ?
C48 C52 H52A 120.3 . . ?
C54 C53 C58 118.1(3) . . ?
C54 C53 C36 121.4(3) . . ?
C58 C53 C36 120.4(3) . . ?
C53 C54 C55 121.0(4) . . ?
C53 C54 H54A 119.5 . . ?
C55 C54 H54A 119.5 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C57 C56 C55 119.7(3) . . ?
C57 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
C56 C57 C58 120.3(4) . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
C53 C58 C57 120.7(3) . . ?
C53 C58 H58A 119.7 . . ?
C57 C58 H58A 119.7 . . ?
C60 C59 C63 117.0(2) . . ?
C60 C59 C41 120.9(2) . . ?
C63 C59 C41 122.0(2) . . ?
C61 C60 C59 119.5(2) . . ?
C61 C60 H60A 120.2 . . ?
C59 C60 H60A 120.2 . . ?
N9 C61 C60 123.9(3) . . ?
N9 C61 H61A 118.1 . . ?
C60 C61 H61A 118.1 . . ?
C62 N9 C61 116.6(2) . . ?
C62 N9 Co1 122.92(17) . 1_545 ?
C61 N9 Co1 119.63(18) . 1_545 ?
N9 C62 C63 123.6(2) . . ?
N9 C62 H62A 118.2 . . ?
C63 C62 H62A 118.2 . . ?
C62 C63 C59 119.4(2) . . ?
C62 C63 H63A 120.3 . . ?
C59 C63 H63A 120.3 . . ?
C64B O1B C66A 59.6(7) . . ?
C66B N10 C64B 128.0(7) . . ?
C66B N10 C65 127.0(6) . . ?
C64B N10 C65 102.4(6) . . ?
C66B N10 C66A 76.7(9) . . ?
C64B N10 C66A 54.3(9) . . ?
C65 N10 C66A 136.5(7) . . ?
C66B N10 C64A 46.8(7) . . ?
C64B N10 C64A 124.4(6) . . ?
C65 N10 C64A 119.1(5) . . ?
C66A N10 C64A 103.6(7) . . ?
O1A C64A C66B 144.4(13) . . ?
O1A C64A N10 118.9(9) . . ?
C66B C64A N10 55.0(6) . . ?
O1B C64B C66A 68.1(10) . . ?
O1B C64B N10 121.6(8) . . ?
C66A C64B N10 65.1(8) . . ?
N10 C65 H65A 109.5 . . ?
N10 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N10 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64B C66A O1B 52.2(10) . . ?
C64B C66A N10 60.6(7) . . ?
O1B C66A N10 104.8(13) . . ?
C64B C66A C66B 107.8(10) . . ?
O1B C66A C66B 131.6(14) . . ?
N10 C66A C66B 49.3(6) . . ?
C64A C66B N10 78.2(9) . . ?
C64A C66B C66A 108.6(12) . . ?
N10 C66B C66A 54.0(6) . . ?
C67B O2B O2B 162(2) . 2_565 ?
C69B N11 C68 142.1(12) . . ?
C69B N11 C69A 67.5(9) . . ?
C68 N11 C69A 150.1(9) . . ?
C69B N11 C67A 39.1(10) . . ?
C68 N11 C67A 107.9(6) . . ?
C69A N11 C67A 101.3(7) . . ?
C69B N11 C67B 118.8(12) . . ?
C68 N11 C67B 96.9(9) . . ?
C69A N11 C67B 53.5(8) . . ?
C67A N11 C67B 154.7(9) . . ?
C69B C67A O2A 148.9(12) . . ?
C69B C67A N11 35.3(11) . . ?
O2A C67A N11 120.1(7) . . ?
O2B C67B C69A 174.6(15) . . ?
O2B C67B N11 125.8(14) . . ?
C69A C67B N11 51.6(6) . . ?
N11 C68 H68A 109.5 . . ?
N11 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N11 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69B C69A N11 42.7(8) . . ?
C69B C69A C67B 115.7(11) . . ?
N11 C69A C67B 74.9(8) . . ?
N11 C69B C67A 105.6(18) . . ?
N11 C69B C69A 69.9(10) . . ?
C67A C69B C69A 149.2(13) . . ?
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 N2 1.970(2) . ?
Co1 N2 1.970(2) 2_575 ?
Co1 N1 2.001(2) 2_575 ?
Co1 N1 2.001(2) . ?
Co1 N9 2.278(2) 2_565 ?
Co1 N9 2.278(2) 1_565 ?
Co2 N4 1.964(2) . ?
Co2 N7 1.969(2) . ?
Co2 N6 1.973(2) . ?
Co2 N5 1.973(2) . ?
Co2 N3 2.171(2) . ?
N1 C1 1.381(3) . ?
N1 C4 1.382(3) . ?
N2 C9 1.373(3) . ?
N2 C6 1.379(3) . ?
N4 C25 1.378(3) . ?
N4 C22 1.381(3) . ?
N5 C30 1.380(3) . ?
N5 C27 1.382(3) . ?
N6 C32 1.376(3) . ?
N6 C35 1.383(3) . ?
N7 C40 1.376(3) . ?
N7 C37 1.380(3) . ?
C1 C10 1.392(4) 2_575 ?
C1 C2 1.436(3) . ?
C2 C3 1.341(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.438(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.387(3) . ?
C5 C11 1.499(3) . ?
C6 C7 1.435(4) . ?
C7 C8 1.344(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.438(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C1 1.392(4) 2_575 ?
C10 C16 1.503(4) . ?
C11 C15 1.387(4) . ?
C11 C12 1.397(3) . ?
C12 C13 1.384(3) . ?
C12 H12A 0.9500 . ?
C13 N3 1.338(3) . ?
C13 H13A 0.9500 . ?
N3 C14 1.342(3) . ?
C14 C15 1.387(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.368(5) . ?
C16 C17 1.369(5) . ?
C17 C18 1.396(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.350(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.337(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C41 1.386(4) . ?
C22 C23 1.439(4) . ?
C23 C24 1.345(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.438(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.392(4) . ?
C26 C27 1.388(4) . ?
C26 C42 1.498(4) . ?
C27 C28 1.441(4) . ?
C28 C29 1.346(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.440(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.391(4) . ?
C31 C32 1.392(3) . ?
C31 C48 1.494(4) . ?
C32 C33 1.436(4) . ?
C33 C34 1.346(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.433(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.394(4) . ?
C36 C37 1.392(4) . ?
C36 C53 1.495(4) . ?
C37 C38 1.438(4) . ?
C38 C39 1.346(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.432(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.391(4) . ?
C41 C59 1.495(4) . ?
C42 C47 1.383(4) . ?
C42 C43 1.396(4) . ?
C43 C44 1.383(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.378(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.387(4) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.384(4) . ?
C48 C52 1.388(4) . ?
C49 C50 1.392(5) . ?
C49 H49A 0.9500 . ?
C50 N8 1.320(5) . ?
C50 H50A 0.9500 . ?
N8 C51 1.323(5) . ?
C51 C52 1.386(4) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.384(4) . ?
C53 C58 1.390(4) . ?
C54 C55 1.390(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.374(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.372(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.392(4) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.393(4) . ?
C59 C63 1.395(4) . ?
C60 C61 1.381(4) . ?
C60 H60A 0.9500 . ?
C61 N9 1.341(3) . ?
C61 H61A 0.9500 . ?
N9 C62 1.340(3) . ?
N9 Co1 2.278(2) 1_545 ?
C62 C63 1.390(4) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
O1A C64A 1.159(12) . ?
O1B C64B 1.163(9) . ?
O1B C66A 1.37(2) . ?
N10 C66B 1.327(10) . ?
N10 C64B 1.361(8) . ?
N10 C65 1.398(7) . ?
N10 C66A 1.417(13) . ?
N10 C64A 1.585(10) . ?
C64A C66B 1.181(16) . ?
C64B C66A 1.269(18) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66A C66B 1.703(19) . ?
O2A C67A 1.313(10) . ?
O2B C67B 1.21(2) . ?
O2B O2B 1.37(2) 2_565 ?
N11 C69B 0.998(18) . ?
N11 C68 1.328(7) . ?
N11 C69A 1.382(8) . ?
N11 C67A 1.663(11) . ?
N11 C67B 1.702(16) . ?
C67A C69B 1.089(14) . ?
C67B C69A 1.42(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69A C69B 1.359(14) . ?
