#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/02/4310220.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_4310220
loop_
_publ_author_name
'Wlodzimierz Galezowski'
'Maciej Kubicki'
_publ_contact_author
;
Maciej Kubicki   
Faculty of Chemistry 
Adam Mickiewicz University
Grunwaldzka 6              
60-780 Poznań   
Poland             
;
_publ_contact_author_email       mkubicki@amu.edu.pl
_publ_section_title
;
X-ray Structures and Homolysis of Some Alkylcobalt(III) Phthalocyanine
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9902
_journal_page_last               9913
_journal_paper_doi               10.1021/ic051078p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C38 H24 Co N9, 0.5(C5 H5 N)'
_chemical_formula_sum            'C40.5 H26.5 Co N9.5'
_chemical_formula_weight         705.14
_chemical_name_systematic
; 
(Phthalocyaninato)-methyl-pyridine-cobalt(iii) pyridine 
solvate
;
_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                 104.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.530(2)
_cell_length_b                   14.977(3)
_cell_length_c                   20.736(4)
_cell_measurement_reflns_used    5722
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      4
_cell_volume                     3168.1(11)
_computing_cell_refinement       'CrysAlisCCD v.169 (Oxford Diffraction, 2002a)'
_computing_data_collection       'CrysAlisCCD v.169 (Oxford Diffraction, 2002a)'
_computing_data_reduction        'CrysAlisRed v.169 (Oxford Diffraction, 2002b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'KUMA KM4CCD four-circle diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15858
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1989)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5542
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+2.7153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                4409
_reflns_number_total             5542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051078psi20050629_060644.cif
_cod_data_source_block           2
_cod_depositor_comments
;
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               4310220
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 0.12828(5) 0.06823(3) 0.31661(2) 0.01497(17) Uani 1 1 d . . .
C11 C 0.0454(4) 0.1778(3) 0.26999(19) 0.0249(9) Uani 1 1 d . . .
H11A H -0.0238 0.1608 0.2309 0.035 Uiso 1 1 calc R . .
H11B H 0.1118 0.2134 0.2559 0.035 Uiso 1 1 calc R . .
H11C H 0.0074 0.2132 0.3003 0.035 Uiso 1 1 calc R . .
N21 N 0.2207(3) -0.0506(2) 0.36811(15) 0.0167(7) Uani 1 1 d . . .
C22 C 0.1985(4) -0.1319(2) 0.3410(2) 0.0233(9) Uani 1 1 d . . .
H22 H 0.1416 -0.1373 0.2978 0.028 Uiso 1 1 calc R . .
C23 C 0.2546(4) -0.2084(3) 0.3729(2) 0.0299(10) Uani 1 1 d . . .
H23 H 0.2365 -0.2649 0.3518 0.036 Uiso 1 1 calc R . .
C24 C 0.3370(5) -0.2020(3) 0.4357(2) 0.0339(10) Uani 1 1 d . . .
H24 H 0.3765 -0.2537 0.4587 0.041 Uiso 1 1 calc R . .
C25 C 0.3607(4) -0.1185(3) 0.4643(2) 0.0293(10) Uani 1 1 d . . .
H25 H 0.4172 -0.1118 0.5075 0.035 Uiso 1 1 calc R . .
C26 C 0.3015(4) -0.0451(3) 0.42941(19) 0.0240(9) Uani 1 1 d . . .
H26 H 0.3184 0.0121 0.4496 0.029 Uiso 1 1 calc R . .
N1A N 0.2978(3) 0.11730(19) 0.31922(14) 0.0164(7) Uani 1 1 d . . .
C2A C 0.3663(3) 0.1069(2) 0.27168(17) 0.0152(8) Uani 1 1 d . . .
C3A C 0.4910(3) 0.1533(2) 0.29117(18) 0.0172(8) Uani 1 1 d . . .
C4A C 0.5945(4) 0.1594(2) 0.26099(19) 0.0201(8) Uani 1 1 d . . .
H4A H 0.5908 0.1317 0.2193 0.024 Uiso 1 1 calc R . .
C5A C 0.7032(4) 0.2074(2) 0.29409(19) 0.0212(8) Uani 1 1 d . . .
H5A H 0.7771 0.2112 0.2756 0.025 Uiso 1 1 calc R . .
C6A C 0.7067(4) 0.2505(3) 0.35409(19) 0.0226(9) Uani 1 1 d . . .
H6A H 0.7818 0.2843 0.3751 0.027 Uiso 1 1 calc R . .
C7A C 0.6025(4) 0.2448(3) 0.38351(18) 0.0214(8) Uani 1 1 d . . .
H7A H 0.6051 0.2741 0.4245 0.026 Uiso 1 1 calc R . .
C8A C 0.4937(3) 0.1948(2) 0.35123(18) 0.0177(8) Uani 1 1 d . . .
C9A C 0.3717(3) 0.1715(2) 0.36803(17) 0.0165(8) Uani 1 1 d . . .
N1AB N 0.3305(3) 0.0630(2) 0.21455(14) 0.0162(7) Uani 1 1 d . . .
N1B N 0.1216(3) 0.01535(19) 0.23122(14) 0.0167(7) Uani 1 1 d . . .
C2B C 0.0193(4) -0.0314(2) 0.19215(18) 0.0185(8) Uani 1 1 d . . .
C3B C 0.0486(4) -0.0565(2) 0.12959(18) 0.0193(8) Uani 1 1 d . . .
C4B C -0.0211(4) -0.1031(3) 0.07457(18) 0.0219(8) Uani 1 1 d . . .
H4B H -0.1054 -0.1269 0.0731 0.026 Uiso 1 1 calc R . .
C5B C 0.0352(4) -0.1140(3) 0.02217(18) 0.0226(9) Uani 1 1 d . . .
H5B H -0.0108 -0.1458 -0.0162 0.027 Uiso 1 1 calc R . .
C6B C 0.1591(4) -0.0790(2) 0.02422(19) 0.0228(9) Uani 1 1 d . . .
H6B H 0.1954 -0.0870 -0.0130 0.027 Uiso 1 1 calc R . .
C7B C 0.2305(4) -0.0326(3) 0.07947(18) 0.0217(8) Uani 1 1 d . . .
H7B H 0.3151 -0.0093 0.0810 0.026 Uiso 1 1 calc R . .
C8B C 0.1726(4) -0.0219(2) 0.13215(18) 0.0187(8) Uani 1 1 d . . .
C9B C 0.2164(3) 0.0228(2) 0.19614(17) 0.0159(8) Uani 1 1 d . . .
N1BC N -0.0924(3) -0.0543(2) 0.20639(16) 0.0215(7) Uani 1 1 d . . .
N1C N -0.0416(3) 0.01876(19) 0.31401(14) 0.0168(7) Uani 1 1 d . . .
C2C C -0.1096(4) 0.0270(2) 0.36230(17) 0.0167(8) Uani 1 1 d . . .
C3C C -0.2351(3) -0.0187(2) 0.34162(18) 0.0176(8) Uani 1 1 d . . .
C4C C -0.3381(4) -0.0291(2) 0.37192(19) 0.0205(8) Uani 1 1 d . . .
H4C H -0.3345 -0.0048 0.4146 0.025 Uiso 1 1 calc R . .
C5C C -0.4458(4) -0.0766(2) 0.3370(2) 0.0231(9) Uani 1 1 d . . .
H5C H -0.5184 -0.0842 0.3560 0.028 Uiso 1 1 calc R . .
C6C C -0.4512(4) -0.1133(3) 0.2751(2) 0.0257(9) Uani 1 1 d . . .
H6C H -0.5270 -0.1458 0.2529 0.031 Uiso 1 1 calc R . .
C7C C -0.3484(4) -0.1037(3) 0.2449(2) 0.0241(9) Uani 1 1 d . . .
H7C H -0.3514 -0.1294 0.2026 0.029 Uiso 1 1 calc R . .
C8C C -0.2404(4) -0.0546(3) 0.27956(19) 0.0202(8) Uani 1 1 d . . .
C9C C -0.1190(4) -0.0304(2) 0.26309(18) 0.0192(8) Uani 1 1 d . . .
N1CD N -0.0728(3) 0.06902(19) 0.41961(15) 0.0168(7) Uani 1 1 d . . .
N1D N 0.1332(3) 0.12214(19) 0.40126(14) 0.0164(7) Uani 1 1 d . . .
C2D C 0.2320(3) 0.1739(2) 0.43833(17) 0.0157(8) Uani 1 1 d . . .
C3D C 0.2020(4) 0.1982(2) 0.50104(17) 0.0176(8) Uani 1 1 d . . .
C4D C 0.2685(4) 0.2469(2) 0.55625(18) 0.0216(8) Uani 1 1 d . . .
H4D H 0.3506 0.2740 0.5576 0.026 Uiso 1 1 calc R . .
C5D C 0.2110(4) 0.2544(2) 0.60909(18) 0.0231(9) Uani 1 1 d . . .
H5D H 0.2546 0.2875 0.6473 0.028 Uiso 1 1 calc R . .
C6D C 0.0902(4) 0.2146(3) 0.60771(18) 0.0230(9) Uani 1 1 d . . .
H6D H 0.0534 0.2211 0.6449 0.028 Uiso 1 1 calc R . .
C7D C 0.0238(4) 0.1662(2) 0.55334(18) 0.0195(8) Uani 1 1 d . . .
H7D H -0.0582 0.1389 0.5523 0.023 Uiso 1 1 calc R . .
C8D C 0.0811(3) 0.1587(2) 0.49998(17) 0.0167(8) Uani 1 1 d . . .
C9D C 0.0402(4) 0.1127(2) 0.43700(17) 0.0154(8) Uani 1 1 d . . .
N1DA N 0.3422(3) 0.1985(2) 0.42356(14) 0.0178(7) Uani 1 1 d . . .
N1S C 0.4623(9) 0.9190(6) -0.0527(4) 0.0469(10) Uiso 0.50 1 d PD . .
C2S N 0.5454(11) 0.9222(7) 0.0115(4) 0.0469(10) Uiso 0.50 1 d PD . .
H2S H 0.5857 0.8745 0.0314 0.056 Uiso 0.50 1 d PR . .
C6S C 0.3891(9) 0.9826(6) -0.0943(4) 0.0469(10) Uiso 0.50 1 d PD . .
H6S H 0.3386 0.9724 -0.1384 0.056 Uiso 0.50 1 d PR . .
C5S C 0.3957(9) 1.0630(6) -0.0630(4) 0.0469(10) Uiso 0.50 1 d PD . .
H5S H 0.3441 1.1113 -0.0848 0.056 Uiso 0.50 1 d PR . .
C4S C 0.4744(13) 1.0735(8) 0.0032(5) 0.0469(10) Uiso 0.50 1 d PD . .
H4S H 0.4791 1.1291 0.0256 0.056 Uiso 0.50 1 d PR . .
C3S C 0.5570(9) 1.0073(6) 0.0385(4) 0.0469(10) Uiso 0.50 1 d PD . .
H3S H 0.6199 1.0142 0.0799 0.056 Uiso 0.50 1 d PR . .
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'
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
N1A Co1 N1D 89.94(13) . . ?
N1A Co1 N1C 179.89(14) . . ?
N1D Co1 N1C 90.11(13) . . ?
N1A Co1 N1B 90.28(13) . . ?
N1D Co1 N1B 179.25(13) . . ?
N1C Co1 N1B 89.68(13) . . ?
N1A Co1 C11 89.46(15) . . ?
N1D Co1 C11 90.37(15) . . ?
N1C Co1 C11 90.64(15) . . ?
N1B Co1 C11 88.91(15) . . ?
N1A Co1 N21 89.98(12) . . ?
N1D Co1 N21 89.30(12) . . ?
N1C Co1 N21 89.92(12) . . ?
N1B Co1 N21 91.42(12) . . ?
C11 Co1 N21 179.35(15) . . ?
Co1 C11 H11A 109.5 . . ?
Co1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Co1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 N21 C26 117.1(3) . . ?
C22 N21 Co1 121.9(3) . . ?
C26 N21 Co1 121.0(3) . . ?
N21 C22 C23 123.1(4) . . ?
N21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N21 C26 C25 123.0(4) . . ?
N21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C2A N1A C9A 107.1(3) . . ?
C2A N1A Co1 126.1(2) . . ?
C9A N1A Co1 126.8(2) . . ?
N1AB C2A N1A 128.1(3) . . ?
N1AB C2A C3A 121.6(3) . . ?
N1A C2A C3A 110.3(3) . . ?
C8A C3A C4A 122.2(3) . . ?
C8A C3A C2A 106.3(3) . . ?
C4A C3A C2A 131.5(3) . . ?
C5A C4A C3A 117.2(4) . . ?
C5A C4A H4A 121.4 . . ?
C3A C4A H4A 121.4 . . ?
C4A C5A C6A 121.3(4) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C7A C6A C5A 121.1(4) . . ?
C7A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C6A C7A C8A 117.9(4) . . ?
C6A C7A H7A 121.0 . . ?
C8A C7A H7A 121.0 . . ?
C3A C8A C7A 120.2(3) . . ?
C3A C8A C9A 106.6(3) . . ?
C7A C8A C9A 133.2(3) . . ?
N1DA C9A N1A 127.3(3) . . ?
N1DA C9A C8A 123.0(3) . . ?
N1A C9A C8A 109.7(3) . . ?
C9B N1AB C2A 121.6(3) . . ?
C2B N1B C9B 107.2(3) . . ?
C2B N1B Co1 126.8(2) . . ?
C9B N1B Co1 125.9(2) . . ?
N1BC C2B N1B 127.7(3) . . ?
N1BC C2B C3B 121.8(3) . . ?
N1B C2B C3B 110.5(3) . . ?
C4B C3B C8B 121.3(3) . . ?
C4B C3B C2B 132.8(3) . . ?
C8B C3B C2B 105.9(3) . . ?
C5B C4B C3B 117.9(4) . . ?
C5B C4B H4B 121.0 . . ?
C3B C4B H4B 121.0 . . ?
C4B C5B C6B 121.1(4) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C7B C6B C5B 121.5(3) . . ?
C7B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
C8B C7B C6B 117.0(4) . . ?
C8B C7B H7B 121.5 . . ?
C6B C7B H7B 121.5 . . ?
C7B C8B C3B 121.2(3) . . ?
C7B C8B C9B 132.0(3) . . ?
C3B C8B C9B 106.7(3) . . ?
N1AB C9B N1B 127.9(3) . . ?
N1AB C9B C8B 122.4(3) . . ?
N1B C9B C8B 109.7(3) . . ?
C9C N1BC C2B 121.5(3) . . ?
C2C N1C C9C 106.9(3) . . ?
C2C N1C Co1 126.4(2) . . ?
C9C N1C Co1 126.6(2) . . ?
N1CD C2C N1C 127.8(3) . . ?
N1CD C2C C3C 122.2(3) . . ?
N1C C2C C3C 110.0(3) . . ?
C8C C3C C4C 121.4(3) . . ?
C8C C3C C2C 106.3(3) . . ?
C4C C3C C2C 132.3(3) . . ?
C5C C4C C3C 116.9(4) . . ?
C5C C4C H4C 121.6 . . ?
C3C C4C H4C 121.6 . . ?
C4C C5C C6C 122.0(4) . . ?
C4C C5C H5C 119.0 . . ?
C6C C5C H5C 119.0 . . ?
C5C C6C C7C 121.4(4) . . ?
C5C C6C H6C 119.3 . . ?
C7C C6C H6C 119.3 . . ?
C6C C7C C8C 116.7(4) . . ?
C6C C7C H7C 121.6 . . ?
C8C C7C H7C 121.6 . . ?
C3C C8C C7C 121.6(3) . . ?
C3C C8C C9C 106.7(3) . . ?
C7C C8C C9C 131.6(4) . . ?
N1BC C9C N1C 127.6(3) . . ?
N1BC C9C C8C 122.4(3) . . ?
N1C C9C C8C 110.0(3) . . ?
C2C N1CD C9D 121.6(3) . . ?
C2D N1D C9D 107.4(3) . . ?
C2D N1D Co1 126.5(2) . . ?
C9D N1D Co1 126.0(2) . . ?
N1DA C2D N1D 127.9(3) . . ?
N1DA C2D C3D 122.2(3) . . ?
N1D C2D C3D 109.9(3) . . ?
C4D C3D C8D 120.3(3) . . ?
C4D C3D C2D 133.6(3) . . ?
C8D C3D C2D 106.1(3) . . ?
C5D C4D C3D 117.8(4) . . ?
C5D C4D H4D 121.1 . . ?
C3D C4D H4D 121.1 . . ?
C4D C5D C6D 121.6(4) . . ?
C4D C5D H5D 119.2 . . ?
C6D C5D H5D 119.2 . . ?
C7D C6D C5D 121.1(3) . . ?
C7D C6D H6D 119.5 . . ?
C5D C6D H6D 119.5 . . ?
C6D C7D C8D 117.5(4) . . ?
C6D C7D H7D 121.3 . . ?
C8D C7D H7D 121.3 . . ?
C7D C8D C3D 121.8(3) . . ?
C7D C8D C9D 131.8(3) . . ?
C3D C8D C9D 106.4(3) . . ?
N1CD C9D N1D 128.0(3) . . ?
N1CD C9D C8D 121.8(3) . . ?
N1D C9D C8D 110.2(3) . . ?
C2D N1DA C9A 121.5(3) . . ?
C6S N1S C2S 133.6(8) . . ?
C3S C2S N1S 112.9(7) . . ?
C3S C2S H2S 124.9 . . ?
N1S C2S H2S 122.2 . . ?
C5S C6S N1S 110.9(7) . . ?
C5S C6S H6S 123.5 . . ?
N1S C6S H6S 125.6 . . ?
C6S C5S C4S 120.3(8) . . ?
C6S C5S H5S 119.4 . . ?
C4S C5S H5S 120.2 . . ?
C3S C4S C5S 124.4(9) . . ?
C3S C4S H4S 114.5 . . ?
C5S C4S H4S 121.0 . . ?
C2S C3S C4S 117.2(7) . . ?
C2S C3S H3S 116.0 . . ?
C4S C3S H3S 126.8 . . ?
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 N1A 1.918(3) . ?
Co1 N1D 1.921(3) . ?
Co1 N1C 1.925(3) . ?
Co1 N1B 1.925(3) . ?
Co1 C11 1.993(4) . ?
Co1 N21 2.177(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N21 C22 1.338(5) . ?
N21 C26 1.345(5) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N1A C2A 1.368(5) . ?
N1A C9A 1.378(5) . ?
C2A N1AB 1.325(5) . ?
C2A C3A 1.452(5) . ?
C3A C8A 1.386(5) . ?
C3A C4A 1.388(5) . ?
C4A C5A 1.382(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.384(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.393(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.455(5) . ?
C9A N1DA 1.328(5) . ?
N1AB C9B 1.313(5) . ?
N1B C2B 1.369(5) . ?
N1B C9B 1.378(4) . ?
C2B N1BC 1.327(5) . ?
C2B C3B 1.455(5) . ?
C3B C4B 1.383(5) . ?
C3B C8B 1.394(5) . ?
C4B C5B 1.370(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.397(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.390(5) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.386(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.456(5) . ?
N1BC C9C 1.324(5) . ?
N1C C2C 1.373(5) . ?
N1C C9C 1.376(5) . ?
C2C N1CD 1.315(5) . ?
C2C C3C 1.456(5) . ?
C3C C8C 1.383(5) . ?
C3C C4C 1.390(5) . ?
C4C C5C 1.382(5) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.384(6) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.387(5) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.395(5) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.449(5) . ?
N1CD C9D 1.327(5) . ?
N1D C2D 1.370(5) . ?
N1D C9D 1.375(4) . ?
C2D N1DA 1.324(4) . ?
C2D C3D 1.458(5) . ?
C3D C4D 1.391(5) . ?
C3D C8D 1.399(5) . ?
C4D C5D 1.382(5) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.399(5) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.377(5) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.390(5) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.445(5) . ?
N1S C6S 1.384(8) . ?
N1S C2S 1.400(8) . ?
C2S C3S 1.385(8) . ?
C2S H2S 0.8800 . ?
C6S C5S 1.362(8) . ?
C6S H6S 0.9500 . ?
C5S C4S 1.424(8) . ?
C5S H5S 0.9500 . ?
C4S C3S 1.400(8) . ?
C4S H4S 0.9500 . ?
C3S H3S 0.9500 . ?
