#------------------------------------------------------------------------------
#$Date: 2017-10-31 05:27:58 +0200 (Tue, 31 Oct 2017) $
#$Revision: 202440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229426.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_7229426
loop_
_publ_author_name
'Goswami, Soumyabrata'
'Tripuramallu, Bharat Kumar'
'Goldberg, Israel'
_publ_section_title
;
 New meso-substituted trans-A2B2 porphyrins: Synthesis and structure of
 their metal-mediated supramolecular assemblies†
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01642E
_journal_year                    2017
_chemical_formula_moiety         'C120 H80 Co3 N20 O2 S6, 2(C3 H7 N O)'
_chemical_formula_sum            'C126 H94 Co3 N22 O4 S6'
_chemical_formula_weight         2349.38
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-11 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                89.9060(10)
_cell_angle_beta                 77.4940(10)
_cell_angle_gamma                81.5150(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7272(3)
_cell_length_b                   14.5220(4)
_cell_length_c                   16.3087(4)
_cell_measurement_reflns_used    11248
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      1.28
_cell_volume                     2680.51(12)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50493
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.644
_diffrn_reflns_theta_min         1.280
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             1213
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     783
_refine_ls_number_reflns         13681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0682P)²+3.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11248
_reflns_number_total             13681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01642e2.cif
_cod_data_source_block           gs32
_cod_database_code               7229426
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.882
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 1.0000 0.00839(8) Uani 1 2 d S . P . .
Co2 Co 0.89419(2) 0.43656(2) 0.64079(2) 0.00993(7) Uani 1 1 d . . . . .
N1 N 0.45329(14) 0.04751(11) 0.89455(10) 0.0103(3) Uani 1 1 d . . . . .
N2 N 0.78626(15) 0.54978(11) 0.62614(10) 0.0116(3) Uani 1 1 d . . . . .
N3 N 0.63312(15) 0.07144(12) 0.97713(10) 0.0114(3) Uani 1 1 d . . . . .
N4 N 0.91117(15) 0.39926(12) 0.52196(10) 0.0117(3) Uani 1 1 d . . . . .
N5 N 1.00554(15) 0.32482(12) 0.65513(11) 0.0134(3) Uani 1 1 d . . . . .
N6 N 0.90127(15) 0.48404(12) 0.75238(10) 0.0124(3) Uani 1 1 d . . . . .
N7 N 0.60792(15) 0.87501(12) 0.91907(11) 0.0135(3) Uani 1 1 d . . . . .
N8 N 0.75188(15) 0.35912(12) 0.69236(11) 0.0126(3) Uani 1 1 d . . . . .
N9 N 1.2366(2) 0.00876(15) 0.36772(15) 0.0337(5) Uani 1 1 d . . . . .
C1 C 0.64281(17) 0.22379(14) 0.78972(12) 0.0121(4) Uani 1 1 d . . . . .
C2 C 0.36593(18) 0.02141(14) 0.85968(12) 0.0124(4) Uani 1 1 d . . . . .
C3 C 0.76209(18) 0.51892(14) 0.48328(13) 0.0136(4) Uani 1 1 d . . . . .
C4 C 0.63029(18) 0.31564(14) 0.82020(12) 0.0136(4) Uani 1 1 d . . . . .
H4 H 0.5838 0.3337 0.8746 0.016 Uiso 1 1 calc R U . . .
C5 C 0.70260(19) 0.20379(14) 0.70686(13) 0.0146(4) Uani 1 1 d . . . . .
H5 H 0.7072 0.1439 0.6818 0.018 Uiso 1 1 calc R U . . .
C6 C 0.98627(18) 0.32531(14) 0.47751(12) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.85272(18) 0.57043(14) 0.78872(13) 0.0138(4) Uani 1 1 d . . . . .
C8 C 0.60145(17) 0.15027(14) 0.84803(12) 0.0119(4) Uani 1 1 d . . . . .
C9 C 0.72994(18) 0.56663(14) 0.56072(13) 0.0137(4) Uani 1 1 d . . . . .
C10 C 0.28383(19) -0.03392(15) 0.89789(13) 0.0154(4) Uani 1 1 d . . . . .
C11 C 0.36716(19) 0.06285(14) 0.77923(13) 0.0145(4) Uani 1 1 d . . . . .
H11 H 0.3169 0.0539 0.7423 0.017 Uiso 1 1 calc R U . . .
C12 C 0.73479(18) 0.62013(14) 0.68491(13) 0.0132(4) Uani 1 1 d . . . . .
C13 C 0.68634(18) 0.37979(14) 0.77017(12) 0.0132(4) Uani 1 1 d . . . . .
H13 H 0.6781 0.4416 0.7920 0.016 Uiso 1 1 calc R U . . .
C14 C 0.50714(17) 0.10706(13) 0.83809(12) 0.0112(4) Uani 1 1 d . . . . .
C15 C 0.98099(19) 0.32800(15) 0.38993(13) 0.0154(4) Uani 1 1 d . . . . .
H15 H 1.0265 0.2863 0.3462 0.019 Uiso 1 1 calc R U . . .
C16 C 0.6484(2) 0.70924(15) 0.89535(13) 0.0172(4) Uani 1 1 d . . . . .
H16 H 0.6390 0.6493 0.9167 0.021 Uiso 1 1 calc R U . . .
C17 C 1.04951(18) 0.25332(14) 0.51287(13) 0.0137(4) Uani 1 1 d . . . . .
C18 C 0.66217(18) 0.13031(14) 0.91218(12) 0.0131(4) Uani 1 1 d . . . . .
C19 C 1.05098(19) 0.25167(14) 0.59804(13) 0.0154(4) Uani 1 1 d . . . . .
C20 C 0.71534(18) 0.07540(15) 1.02516(13) 0.0157(4) Uani 1 1 d . . . . .
C21 C 0.45354(19) 0.11693(14) 0.76628(12) 0.0148(4) Uani 1 1 d . . . . .
H21 H 0.4748 0.1542 0.7191 0.018 Uiso 1 1 calc R U . . .
C22 C 0.85410(18) 0.44441(14) 0.46469(12) 0.0127(4) Uani 1 1 d . . . . .
C23 C 0.89866(19) 0.40145(15) 0.38199(13) 0.0155(4) Uani 1 1 d . . . . .
H23 H 0.8749 0.4209 0.3318 0.019 Uiso 1 1 calc R U . . .
C24 C 0.76942(18) 0.63395(14) 0.75979(13) 0.0130(4) Uani 1 1 d . . . . .
C25 C 1.02828(19) 0.29199(15) 0.73051(13) 0.0168(4) Uani 1 1 d . . . . .
C26 C 1.0124(2) 0.34697(15) 0.80320(13) 0.0174(4) Uani 1 1 d . . . . .
C27 C 0.67030(19) 0.88400(14) 0.84073(13) 0.0153(4) Uani 1 1 d . . . . .
H27 H 0.6783 0.9449 0.8212 0.018 Uiso 1 1 calc R U . . .
C28 C 0.72370(19) 0.80812(15) 0.78697(13) 0.0163(4) Uani 1 1 d . . . . .
H28 H 0.7671 0.8177 0.7321 0.020 Uiso 1 1 calc R U . . .
C29 C 0.63742(19) 0.64535(15) 0.58089(14) 0.0177(4) Uani 1 1 d . . . . .
H29 H 0.5842 0.6692 0.5469 0.021 Uiso 1 1 calc R U . . .
C30 C 0.5983(2) 0.78816(15) 0.94450(13) 0.0169(4) Uani 1 1 d . . . . .
H30 H 0.5542 0.7805 0.9996 0.020 Uiso 1 1 calc R U . . .
C31 C 0.8903(2) 0.58356(16) 0.86522(14) 0.0188(4) Uani 1 1 d . . . . .
H31 H 0.8719 0.6384 0.9001 0.023 Uiso 1 1 calc R U . . .
C32 C 0.71325(18) 0.71810(14) 0.81398(12) 0.0134(4) Uani 1 1 d . . . . .
C33 C 0.96120(18) 0.44038(15) 0.80881(13) 0.0151(4) Uani 1 1 d . . . . .
C34 C 0.75541(19) 0.27292(15) 0.66148(13) 0.0150(4) Uani 1 1 d . . . . .
H34 H 0.7966 0.2584 0.6051 0.018 Uiso 1 1 calc R U . . .
C35 C 1.0964(2) 0.17100(16) 0.63908(14) 0.0217(5) Uani 1 1 d . . . . .
H35 H 1.1312 0.1119 0.6134 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7670(2) 0.16832(17) 0.91785(15) 0.0210(5) Uani 1 1 d . . . . .
H36 H 0.8055 0.2095 0.8799 0.025 Uiso 1 1 calc R U . . .
C37 C 0.69420(19) 0.54783(15) 0.41786(13) 0.0172(4) Uani 1 1 d . . . A 1
C38 C 0.64095(19) 0.67874(15) 0.65746(14) 0.0178(4) Uani 1 1 d . . . . .
H38 H 0.5910 0.7309 0.6874 0.021 Uiso 1 1 calc R U . . .
C39 C 1.0801(2) 0.19540(16) 0.72135(14) 0.0226(5) Uani 1 1 d . . . . .
H39 H 1.0991 0.1563 0.7647 0.027 Uiso 1 1 calc R U . . .
C40 C 1.0565(2) 0.11320(16) 0.41998(14) 0.0224(5) Uani 1 1 d . . . . .
H40 H 0.9740 0.1282 0.4232 0.027 Uiso 1 1 calc R U . . .
C41 C 0.9570(2) 0.50289(16) 0.87819(14) 0.0205(4) Uani 1 1 d . . . . .
H41 H 0.9939 0.4900 0.9242 0.025 Uiso 1 1 calc R U . . .
C42 C 1.1146(2) 0.16996(14) 0.46033(13) 0.0167(4) Uani 1 1 d . . . . .
C43 C 0.7999(2) 0.13402(18) 0.98744(15) 0.0241(5) Uani 1 1 d . . . . .
H43 H 0.8664 0.1462 1.0078 0.029 Uiso 1 1 calc R U . . .
C44 C 1.1209(3) 0.03430(17) 0.37504(16) 0.0288(5) Uani 1 1 d . . . . .
H44 H 1.0800 -0.0037 0.3479 0.035 Uiso 1 1 calc R U . . .
C45 C 0.1873(2) -0.05060(18) 0.85630(14) 0.0227(5) Uani 1 1 d . . . B 1
C46 C 1.2357(2) 0.14314(16) 0.45336(15) 0.0231(5) Uani 1 1 d . . . . .
H46 H 1.2792 0.1793 0.4801 0.028 Uiso 1 1 calc R U . . .
C47 C 1.0498(2) 0.30460(16) 0.87759(15) 0.0241(5) Uani 1 1 d . . . C 1
C48 C 1.2915(2) 0.06287(18) 0.40678(17) 0.0308(6) Uani 1 1 d . . . . .
H48 H 1.3740 0.0456 0.4026 0.037 Uiso 1 1 calc R U . . .
C49 C 1.0449(4) 0.2436(2) 1.01483(19) 0.0459(9) Uani 1 1 d . . . C 1
H49 H 1.0155 0.2309 1.0720 0.055 Uiso 1 1 calc R U . C 1
C50 C 0.5535(3) 0.5543(2) 0.3312(2) 0.0454(8) Uani 1 1 d . . . A 1
H50 H 0.4952 0.5356 0.3051 0.055 Uiso 1 1 calc R U . A 1
C51 C 0.6101(3) 0.6276(2) 0.31034(19) 0.0429(8) Uani 1 1 d . . . A 1
H51 H 0.5920 0.6697 0.2687 0.052 Uiso 1 1 calc R U . A 1
C52 C -0.0035(3) -0.0426(3) 0.8221(2) 0.0480(9) Uani 1 1 d . . . B 1
H52 H -0.0839 -0.0193 0.8230 0.058 Uiso 1 1 calc R U . B 1
C53 C 0.0645(4) -0.1163(3) 0.7802(2) 0.0537(10) Uani 1 1 d . . . B 1
H53 H 0.0440 -0.1587 0.7436 0.064 Uiso 1 1 calc R U . B 1
C54 C 1.1531(4) 0.2149(2) 0.9708(3) 0.0558(11) Uani 1 1 d . . . C 1
H54 H 1.2148 0.1780 0.9907 0.067 Uiso 1 1 calc R U . C 1
O1 O 0.6111(5) 0.5696(5) 1.0467(3) 0.163(3) Uani 1 1 d . . . . .
C55 C 0.6880(4) 0.5310(3) 1.0886(2) 0.0592(10) Uani 1 1 d . . . . .
H55 H 0.7470 0.5642 1.1003 0.071 Uiso 1 1 d R U . . .
N10 N 0.6822(3) 0.4440(2) 1.1146(2) 0.0575(8) Uani 1 1 d . . . . .
C56 C 0.7579(4) 0.4081(4) 1.1710(3) 0.0787(14) Uani 1 1 d . . . . .
H56A H 0.7944 0.4588 1.1891 0.118 Uiso 1 1 calc R U . . .
H56B H 0.8198 0.3592 1.1415 0.118 Uiso 1 1 calc R U . . .
H56C H 0.7106 0.3823 1.2202 0.118 Uiso 1 1 calc R U . . .
C57 C 0.6016(6) 0.3849(5) 1.1045(4) 0.115(2) Uani 1 1 d . . . . .
H57A H 0.5340 0.3939 1.1526 0.173 Uiso 1 1 calc R U . . .
H57B H 0.6403 0.3200 1.1012 0.173 Uiso 1 1 calc R U . . .
H57C H 0.5742 0.3996 1.0527 0.173 Uiso 1 1 calc R U . . .
O2 O 0.4661(2) 0.1210(2) 0.55995(16) 0.0582(7) Uani 1 1 d . . . . .
C58 C 0.5327(3) 0.1765(2) 0.53602(19) 0.0398(7) Uani 1 1 d . . . . .
H58 H 0.5223 0.2322 0.5690 0.048 Uiso 1 1 calc R U . . .
N11 N 0.6204(2) 0.16582(19) 0.46656(16) 0.0389(6) Uani 1 1 d . . . . .
C59 C 0.6869(3) 0.2405(3) 0.4428(3) 0.0512(8) Uani 1 1 d . . . . .
H59A H 0.6610 0.2910 0.4855 0.077 Uiso 1 1 calc R U . . .
H59B H 0.6742 0.2637 0.3885 0.077 Uiso 1 1 calc R U . . .
H59C H 0.7711 0.2178 0.4380 0.077 Uiso 1 1 calc R U . . .
C60 C 0.6386(5) 0.0857(3) 0.4123(3) 0.0813(16) Uani 1 1 d . . . . .
H60A H 0.5890 0.0405 0.4390 0.122 Uiso 1 1 calc R U . . .
H60B H 0.7219 0.0574 0.4016 0.122 Uiso 1 1 calc R U . . .
H60C H 0.6175 0.1040 0.3590 0.122 Uiso 1 1 calc R U . . .
C61 C 1.1609(6) 0.2511(4) 0.8834(4) 0.0372(15) Uani 0.497(6) 1 d . . P C 1
H61 H 1.2291 0.2402 0.8388 0.045 Uiso 0.497(6) 1 calc R U P C 1
C61' C 0.9770(6) 0.2994(5) 0.9594(5) 0.0473(18) Uani 0.503(6) 1 d . . P C 1
H61' H 0.8967 0.3275 0.9761 0.057 Uiso 0.503(6) 1 calc R U P C 1
C62 C 0.7093(5) 0.6387(4) 0.3601(3) 0.0300(13) Uani 0.503(6) 1 d . . P A 1
H62 H 0.7609 0.6838 0.3573 0.036 Uiso 0.503(6) 1 calc R U P C 1
C62' C 0.5978(6) 0.5065(5) 0.4028(4) 0.0464(18) Uani 0.497(6) 1 d . . P A 1
H62' H 0.5663 0.4566 0.4331 0.056 Uiso 0.497(6) 1 calc R U P C 1
C63 C 0.0732(5) -0.0083(4) 0.8640(3) 0.0343(13) Uani 0.572(8) 1 d . . P B 1
H63 H 0.0456 0.0462 0.8991 0.041 Uiso 0.572(8) 1 calc R U P B 1
C63' C 0.1814(6) -0.1170(5) 0.8042(4) 0.0306(17) Uiso 0.428(8) 1 d . . P B 1
H63' H 0.2473 -0.1633 0.7826 0.037 Uiso 0.428(8) 1 calc R U P B 1
S1 S 1.18376(11) 0.24672(9) 0.87679(8) 0.0277(3) Uani 0.5 1 d . . P D 2
S1' S 0.96405(12) 0.31031(9) 0.96987(7) 0.0277(3) Uani 0.5 1 d . . P E 2
S2 S 0.71376(12) 0.63832(10) 0.35682(9) 0.0323(3) Uani 0.5 1 d . . P F 2
S2' S 0.59924(14) 0.48434(13) 0.39499(10) 0.0419(4) Uani 0.5 1 d . . P G 2
S3 S 0.05246(11) 0.01848(11) 0.88444(9) 0.0350(3) Uani 0.5 1 d . . P H 2
S3' S 0.20073(14) -0.14532(11) 0.79197(9) 0.0378(3) Uani 0.5 1 d . . P I 2
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
N3 Co1 N3 180.0 2_657 .
N3 Co1 N1 89.47(7) 2_657 2_657
N3 Co1 N1 90.53(7) . 2_657
N3 Co1 N1 90.53(7) 2_657 .
N3 Co1 N1 89.47(7) . .
N1 Co1 N1 180.0 2_657 .
N3 Co1 N7 92.40(7) 2_657 2_667
N3 Co1 N7 87.60(7) . 2_667
N1 Co1 N7 86.40(6) 2_657 2_667
N1 Co1 N7 93.60(6) . 2_667
N3 Co1 N7 87.60(7) 2_657 1_545
N3 Co1 N7 92.40(7) . 1_545
N1 Co1 N7 93.60(6) 2_657 1_545
N1 Co1 N7 86.40(6) . 1_545
N7 Co1 N7 180.00(8) 2_667 1_545
N2 Co2 N6 90.20(7) . .
N2 Co2 N4 90.21(7) . .
N6 Co2 N4 170.21(7) . .
N2 Co2 N5 178.62(7) . .
N6 Co2 N5 89.38(7) . .
N4 Co2 N5 89.99(7) . .
N2 Co2 N8 93.68(7) . .
N6 Co2 N8 92.85(7) . .
N4 Co2 N8 96.89(7) . .
N5 Co2 N8 87.65(7) . .
C2 N1 C14 105.03(16) . .
C2 N1 Co1 126.89(13) . .
C14 N1 Co1 127.89(13) . .
C9 N2 C12 105.13(17) . .
C9 N2 Co2 126.50(14) . .
C12 N2 Co2 127.41(14) . .
C20 N3 C18 105.00(16) . .
C20 N3 Co1 126.80(14) . .
C18 N3 Co1 128.16(13) . .
C22 N4 C6 105.22(16) . .
C22 N4 Co2 127.04(14) . .
C6 N4 Co2 127.68(14) . .
C19 N5 C25 104.86(17) . .
C19 N5 Co2 126.92(14) . .
C25 N5 Co2 126.17(14) . .
C33 N6 C7 104.97(16) . .
C33 N6 Co2 127.60(14) . .
C7 N6 Co2 127.34(14) . .
C30 N7 C27 116.93(18) . .
C30 N7 Co1 120.14(14) . 1_565
C27 N7 Co1 122.37(14) . 1_565
C34 N8 C13 116.75(18) . .
C34 N8 Co2 118.89(14) . .
C13 N8 Co2 120.24(14) . .
C48 N9 C44 116.8(2) . .
C5 C1 C4 117.62(18) . .
C5 C1 C8 122.54(18) . .
C4 C1 C8 119.63(18) . .
N1 C2 C10 124.98(18) . .
N1 C2 C11 110.77(17) . .
C10 C2 C11 124.20(18) . .
C9 C3 C22 122.84(19) . .
C9 C3 C37 118.61(18) . .
C22 C3 C37 118.55(18) . .
C13 C4 C1 119.23(19) . .
C13 C4 H4 120.4 . .
C1 C4 H4 120.4 . .
C34 C5 C1 118.67(19) . .
C34 C5 H5 120.7 . .
C1 C5 H5 120.7 . .
N4 C6 C17 124.98(18) . .
N4 C6 C15 110.40(18) . .
C17 C6 C15 124.35(19) . .
N6 C7 C24 125.10(19) . .
N6 C7 C31 110.76(18) . .
C24 C7 C31 123.90(19) . .
C14 C8 C18 123.56(18) . .
C14 C8 C1 120.77(17) . .
C18 C8 C1 115.67(18) . .
N2 C9 C3 125.24(19) . .
N2 C9 C29 110.60(18) . .
C3 C9 C29 124.03(19) . .
C2 C10 C20 123.91(19) . 2_657
C2 C10 C45 119.58(18) . .
C20 C10 C45 116.51(19) 2_657 .
C21 C11 C2 106.87(18) . .
C21 C11 H11 126.6 . .
C2 C11 H11 126.6 . .
N2 C12 C24 125.06(19) . .
N2 C12 C38 110.47(18) . .
C24 C12 C38 124.46(19) . .
N8 C13 C4 123.33(19) . .
N8 C13 H13 118.3 . .
C4 C13 H13 118.3 . .
N1 C14 C8 124.81(17) . .
N1 C14 C21 110.67(17) . .
C8 C14 C21 124.51(18) . .
C23 C15 C6 106.91(18) . .
C23 C15 H15 126.5 . .
C6 C15 H15 126.5 . .
C30 C16 C32 119.50(19) . .
C30 C16 H16 120.3 . .
C32 C16 H16 120.2 . .
C6 C17 C19 123.09(19) . .
C6 C17 C42 120.27(18) . .
C19 C17 C42 116.55(18) . .
N3 C18 C8 125.76(18) . .
N3 C18 C36 110.65(17) . .
C8 C18 C36 123.58(19) . .
N5 C19 C17 125.27(19) . .
N5 C19 C35 110.65(18) . .
C17 C19 C35 124.04(19) . .
N3 C20 C10 126.37(19) . 2_657
N3 C20 C43 110.53(18) . .
C10 C20 C43 123.01(19) 2_657 .
C11 C21 C14 106.63(18) . .
C11 C21 H21 126.7 . .
C14 C21 H21 126.7 . .
N4 C22 C3 125.42(18) . .
N4 C22 C23 110.73(18) . .
C3 C22 C23 123.79(19) . .
C15 C23 C22 106.62(18) . .
C15 C23 H23 126.7 . .
C22 C23 H23 126.7 . .
C12 C24 C7 122.95(19) . .
C12 C24 C32 119.36(18) . .
C7 C24 C32 117.65(18) . .
N5 C25 C26 124.50(19) . .
N5 C25 C39 110.58(18) . .
C26 C25 C39 124.7(2) . .
C25 C26 C33 122.36(19) . .
C25 C26 C47 118.94(19) . .
C33 C26 C47 118.69(19) . .
N7 C27 C28 122.95(19) . .
N7 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C27 C28 C32 119.71(19) . .
C27 C28 H28 120.1 . .
C32 C28 H28 120.1 . .
C38 C29 C9 106.78(19) . .
C38 C29 H29 126.6 . .
C9 C29 H29 126.6 . .
N7 C30 C16 123.8(2) . .
N7 C30 H30 118.1 . .
C16 C30 H30 118.1 . .
C41 C31 C7 106.81(19) . .
C41 C31 H31 126.6 . .
C7 C31 H31 126.6 . .
C28 C32 C16 117.06(18) . .
C28 C32 C24 122.31(18) . .
C16 C32 C24 120.63(18) . .
N6 C33 C26 125.19(18) . .
N6 C33 C41 110.47(18) . .
C26 C33 C41 124.21(19) . .
N8 C34 C5 124.00(19) . .
N8 C34 H34 118.0 . .
C5 C34 H34 118.0 . .
C39 C35 C19 106.91(19) . .
C39 C35 H35 126.5 . .
C19 C35 H35 126.5 . .
C43 C36 C18 106.64(19) . .
C43 C36 H36 126.7 . .
C18 C36 H36 126.7 . .
C62' C37 C3 125.0(3) . .
C62' C37 C62 109.6(3) . .
C3 C37 C62 125.0(2) . .
C29 C38 C12 106.91(19) . .
C29 C38 H38 126.5 . .
C12 C38 H38 126.5 . .
C35 C39 C25 106.81(19) . .
C35 C39 H39 126.6 . .
C25 C39 H39 126.6 . .
C44 C40 C42 119.0(2) . .
C44 C40 H40 120.5 . .
C42 C40 H40 120.5 . .
C31 C41 C33 106.78(19) . .
C31 C41 H41 126.6 . .
C33 C41 H41 126.6 . .
C40 C42 C46 117.3(2) . .
C40 C42 C17 121.6(2) . .
C46 C42 C17 121.0(2) . .
C36 C43 C20 107.1(2) . .
C36 C43 H43 126.5 . .
C20 C43 H43 126.5 . .
N9 C44 C40 123.9(2) . .
N9 C44 H44 118.0 . .
C40 C44 H44 118.0 . .
C63' C45 C63 95.8(4) . .
C63' C45 C10 130.9(4) . .
C63 C45 C10 133.1(3) . .
C48 C46 C42 119.0(2) . .
C48 C46 H46 120.5 . .
C42 C46 H46 120.5 . .
C61' C47 C61 103.8(4) . .
C61' C47 C26 126.7(3) . .
C61 C47 C26 129.2(3) . .
N9 C48 C46 123.9(3) . .
N9 C48 H48 118.0 . .
C46 C48 H48 118.0 . .
C54 C49 C61' 108.4(4) . .
C54 C49 H49 125.8 . .
C61' C49 H49 125.8 . .
C51 C50 C62' 108.7(4) . .
C51 C50 H50 125.7 . .
C62' C50 H50 125.7 . .
C50 C51 C62 115.1(3) . .
C50 C51 H51 122.5 . .
C62 C51 H51 122.5 . .
C53 C52 C63 102.0(3) . .
C53 C52 H52 129.0 . .
C63 C52 H52 129.0 . .
C52 C53 C63' 104.1(4) . .
C52 C53 H53 128.0 . .
C63' C53 H53 128.0 . .
C49 C54 C61 107.8(3) . .
C49 C54 H54 126.1 . .
C61 C54 H54 126.1 . .
O1 C55 N10 118.9(5) . .
O1 C55 H55 120.6 . .
N10 C55 H55 120.6 . .
C55 N10 C57 128.9(5) . .
C55 N10 C56 117.3(4) . .
C57 N10 C56 113.3(5) . .
N10 C56 H56A 109.5 . .
N10 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N10 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N10 C57 H57A 109.5 . .
N10 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N10 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O2 C58 N11 125.4(3) . .
O2 C58 H58 117.3 . .
N11 C58 H58 117.3 . .
C58 N11 C60 120.5(3) . .
C58 N11 C59 119.2(3) . .
C60 N11 C59 120.0(3) . .
N11 C59 H59A 109.5 . .
N11 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N11 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N11 C60 H60A 109.5 . .
N11 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N11 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C47 C61 C54 109.7(5) . .
C47 C61 H61 125.1 . .
C54 C61 H61 125.1 . .
C47 C61' C49 110.3(5) . .
C47 C61' H61' 124.8 . .
C49 C61' H61' 124.8 . .
C51 C62 C37 97.1(3) . .
C51 C62 H62 131.4 . .
C37 C62 H62 131.4 . .
C37 C62' C50 109.1(5) . .
C37 C62' H62' 125.5 . .
C50 C62' H62' 125.5 . .
C45 C63 C52 121.8(4) . .
C45 C63 H63 119.1 . .
C52 C63 H63 119.1 . .
C63' C63 H63 160.0 . .
C45 C63' C53 116.3(5) . .
C45 C63' H63' 121.8 . .
C53 C63' H63' 121.8 . .
C63 C63' H63' 165.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 1.9690(17) 2_657
Co1 N3 1.9691(17) .
Co1 N1 2.0064(16) 2_657
Co1 N1 2.0065(16) .
Co1 N7 2.2901(17) 2_667
Co1 N7 2.2901(17) 1_545
Co2 N2 1.9693(17) .
Co2 N6 1.9700(17) .
Co2 N4 1.9731(17) .
Co2 N5 1.9746(17) .
Co2 N8 2.1680(17) .
N1 C2 1.373(2) .
N1 C14 1.379(3) .
N2 C9 1.375(3) .
N2 C12 1.377(3) .
N3 C20 1.375(3) .
N3 C18 1.377(3) .
N4 C22 1.375(3) .
N4 C6 1.379(3) .
N5 C19 1.379(3) .
N5 C25 1.383(3) .
N6 C33 1.375(3) .
N6 C7 1.376(3) .
N7 C30 1.340(3) .
N7 C27 1.344(3) .
N7 Co1 2.2901(17) 1_565
N8 C34 1.342(3) .
N8 C13 1.342(3) .
N9 C48 1.329(4) .
N9 C44 1.332(4) .
C1 C5 1.390(3) .
C1 C4 1.400(3) .
C1 C8 1.493(3) .
C2 C10 1.388(3) .
C2 C11 1.441(3) .
C3 C9 1.392(3) .
C3 C22 1.394(3) .
C3 C37 1.489(3) .
C4 C13 1.383(3) .
C4 H4 0.9500 .
C5 C34 1.386(3) .
C5 H5 0.9500 .
C6 C17 1.389(3) .
C6 C15 1.443(3) .
C7 C24 1.400(3) .
C7 C31 1.432(3) .
C8 C14 1.388(3) .
C8 C18 1.395(3) .
C9 C29 1.440(3) .
C10 C20 1.392(3) 2_657
C10 C45 1.488(3) .
C11 C21 1.353(3) .
C11 H11 0.9500 .
C12 C24 1.391(3) .
C12 C38 1.439(3) .
C13 H13 0.9500 .
C14 C21 1.442(3) .
C15 C23 1.355(3) .
C15 H15 0.9500 .
C16 C30 1.379(3) .
C16 C32 1.395(3) .
C16 H16 0.9500 .
C17 C19 1.393(3) .
C17 C42 1.493(3) .
C18 C36 1.441(3) .
C19 C35 1.439(3) .
C20 C10 1.392(3) 2_657
C20 C43 1.439(3) .
C21 H21 0.9500 .
C22 C23 1.443(3) .
C23 H23 0.9500 .
C24 C32 1.491(3) .
C25 C26 1.393(3) .
C25 C39 1.438(3) .
C26 C33 1.395(3) .
C26 C47 1.480(3) .
C27 C28 1.392(3) .
C27 H27 0.9500 .
C28 C32 1.393(3) .
C28 H28 0.9500 .
C29 C38 1.352(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C41 1.352(3) .
C31 H31 0.9500 .
C33 C41 1.440(3) .
C34 H34 0.9500 .
C35 C39 1.354(3) .
C35 H35 0.9500 .
C36 C43 1.348(3) .
C36 H36 0.9500 .
C37 C62' 1.422(8) .
C37 C62 1.629(6) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C44 1.389(3) .
C40 C42 1.392(3) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C46 1.395(3) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C63' 1.306(7) .
C45 C63 1.367(6) .
C46 C48 1.388(3) .
C46 H46 0.9500 .
C47 C61' 1.428(8) .
C47 C61 1.437(7) .
C48 H48 0.9500 .
C49 C54 1.322(6) .
C49 C61' 1.493(7) .
C49 H49 0.9500 .
C50 C51 1.341(5) .
C50 C62' 1.507(7) .
C50 H50 0.9500 .
C51 C62 1.582(6) .
C51 H51 0.9500 .
C52 C53 1.327(6) .
C52 C63 1.387(6) .
C52 H52 0.9500 .
C53 C63' 1.503(7) .
C53 H53 0.9500 .
C54 C61 1.508(7) .
C54 H54 0.9500 .
O1 C55 1.307(6) .
C55 N10 1.340(5) .
C55 H55 0.9500 .
N10 C57 1.401(6) .
N10 C56 1.455(6) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
O2 C58 1.211(4) .
C58 N11 1.346(4) .
C58 H58 0.9500 .
N11 C60 1.425(5) .
N11 C59 1.432(4) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61 0.9500 .
C61' H61' 0.9500 .
C62 H62 0.9500 .
C62' H62' 0.9500 .
C63 C63' 1.984(9) .
C63 H63 0.9500 .
C63' H63' 0.9500 .
