#------------------------------------------------------------------------------
#$Date: 2016-09-07 18:10:15 +0300 (Wed, 07 Sep 2016) $
#$Revision: 186258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086596.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_4086596
loop_
_publ_author_name
'Lee, Siu Yin'
'Fung, Hong Sang'
'Feng, Shiyu'
'Chan, Kin Shing'
_publ_section_title
;
 Visible Light Photocatalysis of Carbon--Carbon σ-Bond Anaerobic
 Oxidation of Ketones with Water by Cobalt(II) Porphyrins
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2480
_journal_paper_doi               10.1021/acs.organomet.6b00352
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C55 H47 Co N4 O2'
_chemical_formula_weight         854.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.954(2)
_cell_length_b                   25.303(2)
_cell_length_c                   17.5417(17)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     9744.5(15)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA 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  0.1079
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44714
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_correction_T_min  0.5543
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0837
_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)+(0.1697P)²+1.8713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                6000
_reflns_number_total             8830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00352_si_002.cif
_cod_data_source_block           Co(ttp)COCMe(CH2)3COMe_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086593--4086596.cif.
;
_cod_original_cell_volume        9744.2(16)
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               4086596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Co1' Co 0.13715(5) 0.5000 1.0000 0.0345(3) Uani 1 2 d S
Co1 Co 0.0000 0.11394(4) 0.7500 0.0488(4) Uani 1 2 d S
C1' C 0.0114(2) 0.5474(2) 0.9885(4) 0.0397(14) Uani 1 1 d .
C2' C -0.0189(3) 0.5969(2) 0.9758(4) 0.0470(17) Uani 1 1 d .
H2' H -0.0616 0.6022 0.9718 0.056 Uiso 1 1 calc R
C3' C 0.2929(3) 0.5000 1.0000 0.044(2) Uani 1 2 d S
C4' C 0.2619(2) 0.4526(3) 1.0074(5) 0.0484(16) Uani 1 1 d .
C5' C 0.2928(3) 0.4025(3) 1.0110(5) 0.059(2) Uani 1 1 d .
H5'A H 0.3356 0.3970 1.0094 0.071 Uiso 1 1 calc R
C6' C 0.2504(3) 0.3655(3) 1.0167(5) 0.063(2) Uani 1 1 d .
H6'A H 0.2571 0.3285 1.0204 0.076 Uiso 1 1 calc R
C7' C 0.1923(2) 0.3915(3) 1.0165(4) 0.0463(17) Uani 1 1 d .
C8' C 0.1377(3) 0.3656(2) 1.0224(4) 0.0495(15) Uani 1 1 d .
C9' C 0.0820(3) 0.3916(2) 1.0219(4) 0.0439(16) Uani 1 1 d .
C10 C 0.0000 0.2474(3) 0.7500 0.071(3) Uani 1 2 d S
C11 C 0.0000 -0.0222(3) 0.7500 0.053(2) Uani 1 2 d S
C21 C 0.2216(4) 0.1126(3) 0.7756(5) 0.065(2) Uani 1 1 d .
C22 C 0.2591(5) 0.0952(7) 0.7133(6) 0.141(6) Uani 1 1 d .
H22A H 0.2402 0.0825 0.6681 0.169 Uiso 1 1 calc R
C23 C 0.3219(5) 0.0964(7) 0.7176(6) 0.135(6) Uani 1 1 d .
H23A H 0.3444 0.0849 0.6744 0.162 Uiso 1 1 calc R
C24 C 0.3526(4) 0.1125(3) 0.7779(6) 0.076(2) Uani 1 1 d .
C25 C 0.3170(5) 0.1307(7) 0.8372(7) 0.149(7) Uani 1 1 d .
H25A H 0.3362 0.1479 0.8789 0.178 Uiso 1 1 calc R
C26 C 0.2533(5) 0.1248(8) 0.8382(7) 0.171(8) Uani 1 1 d .
H26A H 0.2321 0.1296 0.8849 0.205 Uiso 1 1 calc R
C27 C 0.4203(4) 0.1140(4) 0.7765(7) 0.101(3) Uani 1 1 d .
H27A H 0.4350 0.0973 0.7296 0.151 Uiso 1 1 calc R
H27B H 0.4363 0.0948 0.8208 0.151 Uiso 1 1 calc R
H27C H 0.4341 0.1508 0.7784 0.151 Uiso 1 1 calc R
C31 C 0.0000 0.3089(3) 0.7500 0.074(4) Uani 1 2 d S
C32 C -0.0106(6) 0.3356(3) 0.6865(5) 0.105(4) Uani 1 1 d .
H32A H -0.0186 0.3166 0.6409 0.126 Uiso 1 1 calc R
C33 C -0.0105(8) 0.3922(3) 0.6841(5) 0.139(6) Uani 1 1 d .
H33A H -0.0176 0.4104 0.6375 0.167 Uiso 1 1 calc R
C34 C 0.0000 0.4195(5) 0.7500 0.174(11) Uani 1 2 d S
C35 C 0.0000 0.4788(5) 0.7500 0.226(15) Uani 1 2 d SU
H35A H 0.0077 0.4917 0.8018 0.338 Uiso 0.50 1 calc PR
H35B H -0.0397 0.4917 0.7324 0.338 Uiso 0.50 1 calc PR
H35C H 0.0320 0.4917 0.7158 0.338 Uiso 0.50 1 calc PR
C41 C 0.0000 -0.0818(4) 0.7500 0.065(3) Uani 1 2 d S
C42 C 0.0183(8) -0.1083(3) 0.6897(8) 0.148(6) Uani 1 1 d .
H42A H 0.0343 -0.0894 0.6474 0.177 Uiso 1 1 calc R
C43 C 0.0148(12) -0.1649(5) 0.6859(11) 0.206(10) Uani 1 1 d .
H43A H 0.0227 -0.1831 0.6396 0.247 Uiso 1 1 calc R
C44 C 0.0000 -0.1917(6) 0.7500 0.166(12) Uani 1 2 d S
C45 C 0.0000 -0.2535(5) 0.7500 0.254(18) Uani 1 2 d SU
H45A H -0.0096 -0.2664 0.8013 0.381 Uiso 0.50 1 calc PR
H45B H 0.0403 -0.2664 0.7348 0.381 Uiso 0.50 1 calc PR
H45C H -0.0307 -0.2664 0.7140 0.381 Uiso 0.50 1 calc PR
C10' C 0.0239(3) 0.3659(3) 1.0292(4) 0.0506(18) Uani 1 1 d .
H10' H 0.0173 0.3291 1.0362 0.061 Uiso 1 1 calc R
C11' C -0.0191(3) 0.5000 1.0000 0.0435(19) Uani 1 2 d S
C21' C 0.3612(4) 0.5000 1.0000 0.048(2) Uani 1 2 d S
C22' C 0.3929(3) 0.4911(5) 1.0637(5) 0.093(4) Uani 1 1 d .
H22B H 0.3717 0.4842 1.1099 0.112 Uiso 1 1 calc R
C23' C 0.4568(3) 0.4917(6) 1.0637(5) 0.101(4) Uani 1 1 d .
H23' H 0.4778 0.4860 1.1104 0.121 Uiso 1 1 calc R
C24' C 0.4893(4) 0.5000 1.0000 0.052(2) Uani 1 2 d S
C25' C 0.5582(4) 0.5000 1.0000 0.071(3) Uani 1 2 d S
H25B H 0.5731 0.5032 0.9475 0.106 Uiso 0.50 1 calc PR
H25C H 0.5731 0.4669 1.0222 0.106 Uiso 0.50 1 calc PR
H25D H 0.5731 0.5299 1.0303 0.106 Uiso 0.50 1 calc PR
C31' C 0.1369(3) 0.3071(2) 1.0308(4) 0.0523(16) Uani 1 1 d .
C32' C 0.1396(7) 0.2838(3) 1.1004(6) 0.116(4) Uani 1 1 d .
H32B H 0.1410 0.3050 1.1450 0.139 Uiso 1 1 calc R
C33' C 0.1404(7) 0.2278(4) 1.1067(7) 0.125(4) Uani 1 1 d .
H33B H 0.1435 0.2121 1.1558 0.151 Uiso 1 1 calc R
C34' C 0.1370(5) 0.1963(3) 1.0448(7) 0.089(3) Uani 1 1 d .
C35' C 0.1340(5) 0.2203(3) 0.9755(6) 0.085(3) Uani 1 1 d .
H35D H 0.1308 0.1991 0.9309 0.102 Uiso 1 1 calc R
C36' C 0.1353(5) 0.2738(3) 0.9682(6) 0.085(3) Uani 1 1 d .
H36A H 0.1351 0.2888 0.9185 0.102 Uiso 1 1 calc R
C37' C 0.1371(7) 0.1369(3) 1.0542(8) 0.141(5) Uani 1 1 d .
H37A H 0.1330 0.1200 1.0042 0.212 Uiso 1 1 calc R
H37B H 0.1030 0.1263 1.0868 0.212 Uiso 1 1 calc R
H37C H 0.1755 0.1257 1.0779 0.212 Uiso 1 1 calc R
C41' C -0.0880(4) 0.5000 1.0000 0.048(2) Uani 1 2 d S
C42' C -0.1191(3) 0.4910(8) 0.9372(5) 0.131(6) Uani 1 1 d .
H42B H -0.0983 0.4841 0.8908 0.157 Uiso 1 1 calc R
C43' C -0.1828(4) 0.4917(9) 0.9384(6) 0.172(8) Uani 1 1 d .
H43B H -0.2037 0.4858 0.8917 0.207 Uiso 1 1 calc R
C44' C -0.2160(4) 0.5000 1.0000 0.059(3) Uani 1 2 d S
C45' C -0.2840(4) 0.5000 1.0000 0.084(4) Uani 1 2 d S
H45D H -0.2988 0.5067 1.0518 0.126 Uiso 0.50 1 calc PR
H45E H -0.2988 0.4656 0.9825 0.126 Uiso 0.50 1 calc PR
H45F H -0.2988 0.5277 0.9657 0.126 Uiso 0.50 1 calc PR
O1' O 0.0853(5) 0.4974(6) 0.8572(6) 0.089(4) Uani 0.50 1 d PD
C51' C 0.1323(5) 0.4933(5) 0.8898(7) 0.048(3) Uani 0.50 1 d PD
C52' C 0.1918(6) 0.4834(8) 0.8482(9) 0.090(6) Uani 0.50 1 d PD
H52C H 0.2106 0.5180 0.8362 0.108 Uiso 0.50 1 calc PR
H52D H 0.2197 0.4645 0.8830 0.108 Uiso 0.50 1 calc PR
C53' C 0.1866(8) 0.4520(7) 0.7750(8) 0.077(5) Uani 0.50 1 d PD
H53C H 0.2282 0.4568 0.7543 0.093 Uiso 0.50 1 calc PR
H53D H 0.1610 0.4762 0.7444 0.093 Uiso 0.50 1 calc PR
C54' C 0.1698(15) 0.3995(7) 0.7391(18) 0.180(16) Uani 0.50 1 d PD
H54C H 0.1886 0.3934 0.6885 0.216 Uiso 0.50 1 calc PR
H54D H 0.1255 0.3922 0.7381 0.216 Uiso 0.50 1 calc PR
O2' O 0.2666(15) 0.3724(13) 0.7141(18) 0.250(15) Uani 0.50 1 d PDU
C56' C 0.2624(8) 0.3481(9) 0.7732(13) 0.093(7) Uani 0.50 1 d PD
C55' C 0.2037(9) 0.3729(11) 0.8051(11) 0.28(3) Uani 0.50 1 d PD
H55A H 0.1778 0.3453 0.8285 0.342 Uiso 0.50 1 calc PR
H55B H 0.2139 0.3994 0.8447 0.342 Uiso 0.50 1 calc PR
C57' C 0.3155(15) 0.3222(15) 0.8147(14) 0.23(2) Uani 0.50 1 d PDU
H57D H 0.3435 0.3067 0.7774 0.338 Uiso 0.50 1 calc PR
H57E H 0.3001 0.2945 0.8485 0.338 Uiso 0.50 1 calc PR
H57F H 0.3371 0.3489 0.8449 0.338 Uiso 0.50 1 calc PR
N1' N 0.0738(2) 0.55487(19) 0.9895(4) 0.0399(13) Uani 1 1 d .
N2' N 0.2005(2) 0.4459(2) 1.0104(4) 0.0437(13) Uani 1 1 d .
N1 N 0.0624(3) 0.05886(19) 0.7604(4) 0.0496(15) Uani 1 1 d .
N2 N 0.0628(3) 0.1691(2) 0.7582(5) 0.071(2) Uani 1 1 d .
C1 C 0.0537(3) 0.0039(3) 0.7641(4) 0.0503(16) Uani 1 1 d .
C2 C 0.1100(3) -0.0214(3) 0.7796(5) 0.057(2) Uani 1 1 d .
H2A H 0.1162 -0.0583 0.7851 0.069 Uiso 1 1 calc R
C3 C 0.1530(3) 0.0162(3) 0.7850(4) 0.059(2) Uani 1 1 d .
H3A H 0.1950 0.0108 0.7953 0.071 Uiso 1 1 calc R
C4 C 0.1240(4) 0.0657(3) 0.7722(4) 0.059(2) Uani 1 1 d .
C5 C 0.1544(4) 0.1143(3) 0.7706(4) 0.062(2) Uani 1 1 d .
C6 C 0.1253(4) 0.1613(3) 0.7622(5) 0.067(2) Uani 1 1 d .
C7 C 0.1564(5) 0.2117(3) 0.7579(7) 0.097(4) Uani 1 1 d .
H7A H 0.1992 0.2174 0.7584 0.117 Uiso 1 1 calc R
C8 C 0.1131(4) 0.2484(3) 0.7531(7) 0.092(3) Uani 1 1 d .
H8A H 0.1196 0.2854 0.7496 0.111 Uiso 1 1 calc R
C9 C 0.0545(4) 0.2221(2) 0.7541(6) 0.076(3) Uani 1 1 d .
O1 O 0.0485(7) 0.1176(6) 0.8964(7) 0.108(5) Uani 0.50 1 d PD
C51 C 0.0059(8) 0.1216(6) 0.8592(8) 0.086(6) Uani 0.50 1 d PD
C52 C -0.0556(7) 0.1292(8) 0.8979(8) 0.098(6) Uani 0.50 1 d PDU
H52A H -0.0763 0.0949 0.9060 0.118 Uiso 0.50 1 calc PR
H52B H -0.0824 0.1525 0.8674 0.118 Uiso 0.50 1 calc PR
C53 C -0.0385(7) 0.1549(4) 0.9735(7) 0.055(4) Uani 0.50 1 d PD
H53A H -0.0685 0.1435 1.0123 0.066 Uiso 0.50 1 calc PR
H53B H 0.0017 0.1410 0.9893 0.066 Uiso 0.50 1 calc PR
C54 C -0.0354(5) 0.2149(4) 0.9744(8) 0.052(3) Uani 0.50 1 d PD
H54A H -0.0103 0.2294 0.9325 0.062 Uiso 0.50 1 calc PR
H54B H -0.0216 0.2292 1.0240 0.062 Uiso 0.50 1 calc PR
O2 O -0.1059(16) 0.2828(12) 1.0353(13) 0.250(15) Uani 0.50 1 d PDU
C56 C -0.1192(6) 0.2808(5) 0.9701(12) 0.077(5) Uani 0.50 1 d PD
C55 C -0.1042(6) 0.2223(6) 0.9612(11) 0.083(5) Uani 0.50 1 d PD
H55C H -0.1153 0.2101 0.9093 0.099 Uiso 0.50 1 calc PR
H55D H -0.1275 0.2012 0.9987 0.099 Uiso 0.50 1 calc PR
C57 C -0.1858(6) 0.2945(7) 0.9556(12) 0.086(6) Uani 0.50 1 d PD
H57A H -0.1922 0.3323 0.9645 0.130 Uiso 0.50 1 calc PR
H57B H -0.2117 0.2741 0.9902 0.130 Uiso 0.50 1 calc PR
H57C H -0.1963 0.2859 0.9027 0.130 Uiso 0.50 1 calc 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'
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
C51' Co1' C51' 173.8(6) 4_567 .
C51' Co1' N2' 90.4(4) 4_567 .
C51' Co1' N2' 94.0(4) . .
C51' Co1' N2' 94.0(4) 4_567 4_567
C51' Co1' N2' 90.4(4) . 4_567
N2' Co1' N2' 89.6(3) . 4_567
C51' Co1' N1' 86.0(4) 4_567 4_567
C51' Co1' N1' 89.6(4) . 4_567
N2' Co1' N1' 89.98(18) . 4_567
N2' Co1' N1' 179.6(2) 4_567 4_567
C51' Co1' N1' 89.6(4) 4_567 .
C51' Co1' N1' 86.0(4) . .
N2' Co1' N1' 179.6(2) . .
N2' Co1' N1' 89.98(18) 4_567 .
N1' Co1' N1' 90.4(3) 4_567 .
C51 Co1 C51 168.5(10) . 3_556
C51 Co1 N1 86.1(5) . .
C51 Co1 N1 102.1(5) 3_556 .
C51 Co1 N1 102.1(5) . 3_556
C51 Co1 N1 86.1(5) 3_556 3_556
N1 Co1 N1 89.5(3) . 3_556
C51 Co1 N2 92.8(6) . 3_556
C51 Co1 N2 79.0(5) 3_556 3_556
N1 Co1 N2 178.9(4) . 3_556
N1 Co1 N2 90.5(2) 3_556 3_556
C51 Co1 N2 79.0(5) . .
C51 Co1 N2 92.8(6) 3_556 .
N1 Co1 N2 90.5(2) . .
N1 Co1 N2 178.9(4) 3_556 .
N2 Co1 N2 89.6(4) 3_556 .
N1' C1' C11' 126.4(5) . .
N1' C1' C2' 110.0(5) . .
C11' C1' C2' 123.6(5) . .
C10' C2' C1' 107.4(5) 4_567 .
C4' C3' C4' 121.1(7) . 4_567
C4' C3' C21' 119.5(3) . .
C4' C3' C21' 119.5(3) 4_567 .
N2' C4' C3' 126.8(6) . .
N2' C4' C5' 110.9(6) . .
C3' C4' C5' 122.2(5) . .
C6' C5' C4' 107.1(5) . .
C5' C6' C7' 107.4(6) . .
C8' C7' N2' 126.3(5) . .
C8' C7' C6' 123.9(6) . .
N2' C7' C6' 109.8(5) . .
C7' C8' C9' 123.0(6) . .
C7' C8' C31' 119.6(6) . .
C9' C8' C31' 117.5(6) . .
N1' C9' C8' 125.4(5) 4_567 .
N1' C9' C10' 110.0(5) 4_567 .
C8' C9' C10' 124.5(6) . .
C9 C10 C9 124.0(9) 3_556 .
C9 C10 C31 118.0(4) 3_556 .
C9 C10 C31 118.0(4) . .
C1 C11 C1 122.5(8) . 3_556
C1 C11 C41 118.8(4) . .
C1 C11 C41 118.8(4) 3_556 .
C26 C21 C22 113.4(9) . .
C26 C21 C5 124.2(9) . .
C22 C21 C5 122.3(7) . .
C23 C22 C21 121.6(10) . .
C24 C23 C22 124.0(12) . .
C23 C24 C25 114.8(10) . .
C23 C24 C27 120.3(11) . .
C25 C24 C27 124.7(9) . .
C24 C25 C26 122.4(11) . .
C21 C26 C25 122.2(12) . .
C32 C31 C32 118.6(10) . 3_556
C32 C31 C10 120.7(5) . .
C32 C31 C10 120.7(5) 3_556 .
C31 C32 C33 122.4(9) . .
C34 C33 C32 118.7(9) . .
C33 C34 C33 119.2(11) . 3_556
C33 C34 C35 120.4(5) . .
C33 C34 C35 120.4(5) 3_556 .
C42 C41 C42 118.7(12) . 3_556
C42 C41 C11 120.6(6) . .
C42 C41 C11 120.6(6) 3_556 .
C41 C42 C43 122.0(13) . .
C44 C43 C42 118.4(15) . .
C43 C44 C43 119.8(16) . 3_556
C43 C44 C45 120.1(8) . .
C43 C44 C45 120.1(8) 3_556 .
C2' C10' C9' 107.5(6) 4_567 .
C1' C11' C1' 122.3(7) 4_567 .
C1' C11' C41' 118.8(3) 4_567 .
C1' C11' C41' 118.8(3) . .
C22' C21' C22' 117.3(9) . 4_567
C22' C21' C3' 121.3(4) . .
C22' C21' C3' 121.3(4) 4_567 .
C21' C22' C23' 121.2(8) . .
C24' C23' C22' 122.2(7) . .
C23' C24' C23' 115.8(9) . 4_567
C23' C24' C25' 122.1(4) . .
C23' C24' C25' 122.1(4) 4_567 .
C32' C31' C36' 116.8(7) . .
C32' C31' C8' 121.4(7) . .
C36' C31' C8' 121.8(7) . .
C31' C32' C33' 120.2(10) . .
C34' C33' C32' 121.7(10) . .
C33' C34' C35' 117.3(8) . .
C33' C34' C37' 119.9(10) . .
C35' C34' C37' 122.8(10) . .
C36' C35' C34' 121.8(9) . .
C35' C36' C31' 122.1(9) . .
C42' C41' C42' 117.4(9) . 4_567
C42' C41' C11' 121.3(5) . .
C42' C41' C11' 121.3(5) 4_567 .
C41' C42' C43' 120.3(8) . .
C44' C43' C42' 124.5(8) . .
C43' C44' C43' 113.1(9) 4_567 .
C43' C44' C45' 123.5(5) 4_567 .
C43' C44' C45' 123.5(5) . .
O1' C51' C52' 122.2(12) . .
O1' C51' Co1' 121.2(9) . .
C52' C51' Co1' 116.5(9) . .
C53' C52' C51' 115.4(12) . .
C52' C53' C54' 146(2) . .
C53' C54' C55' 87.2(19) . .
O2' C56' C57' 125(3) . .
O2' C56' C55' 100(2) . .
C57' C56' C55' 130(2) . .
C54' C55' C56' 108.1(19) . .
C9' N1' C1' 105.1(5) 4_567 .
C9' N1' Co1' 127.7(4) 4_567 .
C1' N1' Co1' 127.1(4) . .
C4' N2' C7' 104.7(5) . .
C4' N2' Co1' 127.8(4) . .
C7' N2' Co1' 127.3(4) . .
C4 N1 C1 104.5(5) . .
C4 N1 Co1 127.6(4) . .
C1 N1 Co1 127.8(5) . .
C9 N2 C6 106.0(7) . .
C9 N2 Co1 127.2(6) . .
C6 N2 Co1 126.5(5) . .
C11 C1 N1 125.7(6) . .
C11 C1 C2 124.4(6) . .
N1 C1 C2 109.7(6) . .
C3 C2 C1 107.9(6) . .
C2 C3 C4 107.2(6) . .
N1 C4 C5 125.1(7) . .
N1 C4 C3 110.7(6) . .
C5 C4 C3 124.2(7) . .
C6 C5 C4 123.1(7) . .
C6 C5 C21 120.2(6) . .
C4 C5 C21 116.7(7) . .
C5 C6 N2 126.6(6) . .
C5 C6 C7 123.6(8) . .
N2 C6 C7 109.8(7) . .
C8 C7 C6 106.3(8) . .
C7 C8 C9 108.3(6) . .
N2 C9 C10 125.8(8) . .
N2 C9 C8 109.6(8) . .
C10 C9 C8 124.5(6) . .
O1 C51 C52 118.8(14) . .
O1 C51 Co1 127.8(13) . .
C52 C51 Co1 113.3(11) . .
C51 C52 C53 102.9(12) . .
C54 C53 C52 116.5(13) . .
C53 C54 C55 94.4(10) . .
O2 C56 C57 113(2) . .
O2 C56 C55 95.0(18) . .
C57 C56 C55 114.3(11) . .
C56 C55 C54 108.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1' C51' 1.944(12) 4_567
Co1' C51' 1.944(12) .
Co1' N2' 1.960(5) .
Co1' N2' 1.960(5) 4_567
Co1' N1' 1.973(5) 4_567
Co1' N1' 1.973(5) .
Co1 C51 1.930(15) .
Co1 C51 1.930(15) 3_556
Co1 N1 1.962(6) .
Co1 N1 1.962(6) 3_556
Co1 N2 1.966(6) 3_556
Co1 N2 1.966(6) .
C1' N1' 1.384(7) .
C1' C11' 1.389(6) .
C1' C2' 1.435(8) .
C2' C10' 1.334(9) 4_567
C3' C4' 1.386(7) .
C3' C4' 1.386(7) 4_567
C3' C21' 1.500(12) .
C4' N2' 1.359(7) .
C4' C5' 1.440(9) .
C5' C6' 1.326(9) .
C6' C7' 1.435(8) .
C7' C8' 1.370(9) .
C7' N2' 1.392(8) .
C8' C9' 1.387(9) .
C8' C31' 1.489(9) .
C9' N1' 1.381(8) 4_567
C9' C10' 1.437(8) .
C10 C9 1.358(10) 3_556
C10 C9 1.359(10) .
C10 C31 1.557(12) .
C11 C1 1.374(7) .
C11 C1 1.374(7) 3_556
C11 C41 1.508(12) .
C21 C26 1.337(13) .
C21 C22 1.437(15) .
C21 C5 1.477(11) .
C22 C23 1.383(15) .
C23 C24 1.319(13) .
C24 C25 1.381(14) .
C24 C27 1.486(13) .
C25 C26 1.406(16) .
C31 C32 1.324(9) .
C31 C32 1.324(9) 3_556
C32 C33 1.432(11) .
C33 C34 1.368(12) .
C34 C33 1.368(12) 3_556
C34 C35 1.499(18) .
C41 C42 1.314(13) .
C41 C42 1.314(13) 3_556
C42 C43 1.436(13) .
C43 C44 1.352(19) .
C44 C43 1.352(19) 3_556
C44 C45 1.56(2) .
C10' C2' 1.334(9) 4_567
C11' C1' 1.389(6) 4_567
C11' C41' 1.512(11) .
C21' C22' 1.335(9) .
C21' C22' 1.336(9) 4_567
C22' C23' 1.403(10) .
C23' C24' 1.343(9) .
C24' C23' 1.343(9) 4_567
C24' C25' 1.514(12) .
C31' C32' 1.356(12) .
C31' C36' 1.385(11) .
C32' C33' 1.423(12) .
C33' C34' 1.349(15) .
C34' C35' 1.361(13) .
C34' C37' 1.512(11) .
C35' C36' 1.360(11) .
C41' C42' 1.316(9) .
C41' C42' 1.316(9) 4_567
C42' C43' 1.398(11) .
C43' C44' 1.319(10) .
C44' C43' 1.319(10) 4_567
C44' C45' 1.492(13) .
O1' C51' 1.184(13) .
C51' C52' 1.516(9) .
C52' C53' 1.514(10) .
C53' C54' 1.515(10) .
C54' C55' 1.532(10) .
O2' C56' 1.209(9) .
C56' C57' 1.522(10) .
C56' C55' 1.538(9) .
N1' C9' 1.381(8) 4_567
N1 C4 1.379(9) .
N1 C1 1.404(8) .
N2 C9 1.356(8) .
N2 C6 1.388(10) .
C1 C2 1.418(9) .
C2 C3 1.344(9) .
C3 C4 1.422(10) .
C4 C5 1.401(9) .
C5 C6 1.358(10) .
C6 C7 1.448(10) .
C7 C8 1.331(12) .
C8 C9 1.448(12) .
O1 C51 1.145(15) .
C51 C52 1.523(9) .
C52 C53 1.524(10) .
C53 C54 1.520(9) .
C54 C55 1.538(9) .
O2 C56 1.183(10) .
C56 C57 1.524(10) .
C56 C55 1.525(9) .
