#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/75/7127563.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_7127563
loop_
_publ_author_name
'Nichols, Asa W.'
'Kuehner, Joseph S.'
'Huffman, Brittany L.'
'Miedaner, Peter R.'
'Dickie, Diane A.'
'Machan, Charles W.'
_publ_section_title
;
 Reduction of dioxygen to water by a Co(N₂O₂)
 complex with a 2,2'-bipyridine backbone.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              516
_journal_page_last               519
_journal_paper_doi               10.1039/d0cc06763f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C96 H112 Co2 F12 N8 O4 P2'
_chemical_formula_weight         1849.73
_chemical_name_common            Co_tBudhbpy_py2_PF6
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.081(3)
_cell_angle_beta                 101.266(3)
_cell_angle_gamma                100.857(3)
_cell_formula_units_Z            2
_cell_length_a                   14.1019(16)
_cell_length_b                   19.733(2)
_cell_length_c                   21.198(2)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      23.1336
_cell_measurement_theta_min      2.3321
_cell_volume                     5518.7(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69328
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.51
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         15948
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1015P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                8081
_reflns_number_total             15948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06763f2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127563.cif.
;
_cod_original_cell_volume        5518.7(11)
_cod_database_code               7127563
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.30997(5) 0.03462(4) 0.32887(4) 0.0337(2) Uani d . . . 1.0 . .
O O1 0.1946(3) -0.03275(18) 0.27782(16) 0.0350(9) Uani d . . . 1.0 . .
O O2 0.3315(2) 0.05311(19) 0.24911(16) 0.0338(9) Uani d . . . 1.0 . .
N N1 0.2943(3) 0.0135(2) 0.4097(2) 0.0314(11) Uani d . . . 1.0 . .
N N2 0.4302(3) 0.0997(2) 0.3806(2) 0.0336(11) Uani d . . . 1.0 . .
N N3 0.3825(3) -0.0409(2) 0.3157(2) 0.0354(11) Uani d . . . 1.0 . .
N N4 0.2320(3) 0.1053(2) 0.3395(2) 0.0309(11) Uani d . . . 1.0 . .
C C1 0.1179(4) -0.0620(3) 0.3000(3) 0.0350(14) Uani d . . . 1.0 . .
C C2 0.0295(4) -0.1022(3) 0.2518(3) 0.0435(16) Uani d . . . 1.0 . .
C C3 -0.0531(4) -0.1267(3) 0.2754(3) 0.0477(16) Uani d . . . 1.0 . .
H H3 -0.112811 -0.152283 0.243793 0.057 Uiso calc U . R 1.0 . .
C C4 -0.0540(4) -0.1160(3) 0.3428(3) 0.0392(15) Uani d . . . 1.0 . .
C C5 0.0336(4) -0.0822(3) 0.3873(3) 0.0360(14) Uani d . . . 1.0 . .
H H5 0.035935 -0.075716 0.433191 0.043 Uiso calc U . R 1.0 . .
C C6 0.1215(4) -0.0563(3) 0.3678(3) 0.0339(14) Uani d . . . 1.0 . .
C C7 0.0230(4) -0.1199(4) 0.1774(3) 0.0533(18) Uani d . . . 1.0 . .
C C8 0.0265(6) -0.0517(4) 0.1522(3) 0.084(3) Uani d . . . 1.0 . .
H H8A -0.024595 -0.028579 0.165539 0.126 Uiso calc U . R 1.0 . .
H H8B 0.014197 -0.063574 0.103845 0.126 Uiso calc U . R 1.0 . .
H H8C 0.092212 -0.019354 0.171315 0.126 Uiso calc U . R 1.0 . .
C C9 0.1106(5) -0.1519(4) 0.1621(3) 0.067(2) Uani d . . . 1.0 . .
H H9A 0.173538 -0.120543 0.189453 0.1 Uiso calc U . R 1.0 . .
H H9B 0.11019 -0.156425 0.115194 0.1 Uiso calc U . R 1.0 . .
H H9C 0.103445 -0.198799 0.172018 0.1 Uiso calc U . R 1.0 . .
C C10 -0.0729(6) -0.1746(5) 0.1377(3) 0.119(4) Uani d . . . 1.0 . .
H H10A -0.075883 -0.218748 0.152624 0.179 Uiso calc U . R 1.0 . .
H H10B -0.073393 -0.184037 0.090488 0.179 Uiso calc U . R 1.0 . .
H H10C -0.130605 -0.15576 0.144558 0.179 Uiso calc U . R 1.0 . .
C C11 -0.1506(4) -0.1432(3) 0.3632(3) 0.0461(16) Uani d . . . 1.0 . .
C C12 -0.1839(5) -0.2241(3) 0.3382(3) 0.063(2) Uani d . . . 1.0 . .
H H12A -0.193541 -0.237001 0.290015 0.095 Uiso calc U . R 1.0 . .
H H12B -0.246677 -0.241146 0.349784 0.095 Uiso calc U . R 1.0 . .
H H12C -0.132938 -0.245888 0.358908 0.095 Uiso calc U . R 1.0 . .
C C13 -0.2304(4) -0.1097(4) 0.3343(3) 0.068(2) Uani d . . . 1.0 . .
H H13A -0.208296 -0.057916 0.34973 0.102 Uiso calc U . R 1.0 . .
H H13B -0.291101 -0.126285 0.348278 0.102 Uiso calc U . R 1.0 . .
H H13C -0.243899 -0.123045 0.285818 0.102 Uiso calc U . R 1.0 . .
C C14 -0.1362(4) -0.1255(3) 0.4387(3) 0.0525(17) Uani d . . . 1.0 . .
H H14A -0.084128 -0.146847 0.458662 0.079 Uiso calc U . R 1.0 . .
H H14B -0.198733 -0.144535 0.449659 0.079 Uiso calc U . R 1.0 . .
H H14C -0.116736 -0.073838 0.45598 0.079 Uiso calc U . R 1.0 . .
C C15 0.2127(4) -0.0289(3) 0.4198(3) 0.0329(14) Uani d . . . 1.0 . .
C C16 0.2213(4) -0.0462(3) 0.4820(3) 0.0400(15) Uani d . . . 1.0 . .
H H16 0.167519 -0.078324 0.48931 0.048 Uiso calc U . R 1.0 . .
C C17 0.3050(4) -0.0178(3) 0.5318(3) 0.0423(15) Uani d . . . 1.0 . .
H H17 0.308852 -0.02964 0.573395 0.051 Uiso calc U . R 1.0 . .
C C18 0.3840(4) 0.0281(3) 0.5217(3) 0.0408(15) Uani d . . . 1.0 . .
H H18 0.441968 0.049571 0.556326 0.049 Uiso calc U . R 1.0 . .
C C19 0.3764(4) 0.0419(3) 0.4604(3) 0.0337(14) Uani d . . . 1.0 . .
C C20 0.4552(4) 0.0913(3) 0.4439(3) 0.0359(14) Uani d . . . 1.0 . .
C C21 0.5428(4) 0.1283(3) 0.4880(3) 0.0426(15) Uani d . . . 1.0 . .
H H21 0.557576 0.12233 0.532013 0.051 Uiso calc U . R 1.0 . .
C C22 0.6093(4) 0.1746(3) 0.4667(3) 0.0461(16) Uani d . . . 1.0 . .
H H22 0.671652 0.199795 0.495472 0.055 Uiso calc U . R 1.0 . .
C C23 0.5842(4) 0.1835(3) 0.4043(3) 0.0392(15) Uani d . . . 1.0 . .
H H23 0.62959 0.215876 0.39018 0.047 Uiso calc U . R 1.0 . .
C C24 0.4937(4) 0.1466(3) 0.3600(3) 0.0347(14) Uani d . . . 1.0 . .
C C25 0.4695(4) 0.1551(3) 0.2918(3) 0.0370(14) Uani d . . . 1.0 . .
C C26 0.5274(4) 0.2160(3) 0.2776(3) 0.0407(15) Uani d . . . 1.0 . .
H H26 0.571583 0.251584 0.313296 0.049 Uiso calc U . R 1.0 . .
C C27 0.5212(4) 0.2245(3) 0.2144(3) 0.0474(16) Uani d . . . 1.0 . .
C C28 0.4577(4) 0.1699(3) 0.1641(3) 0.0501(17) Uani d . . . 1.0 . .
H H28 0.455683 0.173892 0.11992 0.06 Uiso calc U . R 1.0 . .
C C29 0.3969(4) 0.1100(3) 0.1725(3) 0.0414(15) Uani d . . . 1.0 . .
C C30 0.3974(4) 0.1055(3) 0.2394(3) 0.0354(14) Uani d . . . 1.0 . .
C C31 0.3336(4) 0.0520(3) 0.1141(3) 0.0475(16) Uani d . . . 1.0 . .
C C32 0.3497(6) -0.0206(3) 0.1218(3) 0.073(2) Uani d . . . 1.0 . .
H H32A 0.420409 -0.020358 0.126941 0.109 Uiso calc U . R 1.0 . .
H H32B 0.310496 -0.057135 0.082425 0.109 Uiso calc U . R 1.0 . .
H H32C 0.328687 -0.031064 0.161037 0.109 Uiso calc U . R 1.0 . .
C C33 0.2245(5) 0.0534(4) 0.1067(3) 0.081(2) Uani d . . . 1.0 . .
H H33A 0.203086 0.042694 0.14571 0.121 Uiso calc U . R 1.0 . .
H H33B 0.18433 0.017799 0.066963 0.121 Uiso calc U . R 1.0 . .
H H33C 0.215858 0.100634 0.10264 0.121 Uiso calc U . R 1.0 . .
C C34 0.3615(6) 0.0607(4) 0.0476(3) 0.087(3) Uani d . . . 1.0 . .
H H34A 0.345734 0.104184 0.037113 0.131 Uiso calc U . R 1.0 . .
H H34B 0.323312 0.019655 0.011795 0.131 Uiso calc U . R 1.0 . .
H H34C 0.432726 0.06366 0.052186 0.131 Uiso calc U . R 1.0 . .
C C35 0.5797(5) 0.2902(4) 0.1977(4) 0.068(2) Uani d . . . 1.0 . .
C C36 0.5096(6) 0.3230(4) 0.1569(4) 0.103(3) Uani d . . . 1.0 . .
H H36A 0.46829 0.286754 0.117902 0.155 Uiso calc U . R 1.0 . .
H H36B 0.547906 0.361529 0.142586 0.155 Uiso calc U . R 1.0 . .
H H36C 0.466842 0.341959 0.183563 0.155 Uiso calc U . R 1.0 . .
C C37 0.6499(6) 0.2633(4) 0.1522(4) 0.099(3) Uani d . . . 1.0 . .
H H37A 0.7037 0.248584 0.179015 0.148 Uiso calc U . R 1.0 . .
H H37B 0.678304 0.301873 0.133514 0.148 Uiso calc U . R 1.0 . .
H H37C 0.61064 0.222813 0.116158 0.148 Uiso calc U . R 1.0 . .
C C38 0.6458(6) 0.3423(4) 0.2580(4) 0.100(3) Uani d . . . 1.0 . .
H H38A 0.605022 0.362329 0.285759 0.15 Uiso calc U . R 1.0 . .
H H38B 0.686638 0.380598 0.244838 0.15 Uiso calc U . R 1.0 . .
H H38C 0.689103 0.318258 0.283103 0.15 Uiso calc U . R 1.0 . .
C C39 0.4692(4) -0.0310(3) 0.2974(3) 0.0416(15) Uani d . . . 1.0 . .
H H39 0.495948 0.014098 0.290348 0.05 Uiso calc U . R 1.0 . .
C C40 0.5213(4) -0.0835(4) 0.2883(3) 0.0473(16) Uani d . . . 1.0 . .
H H40 0.582582 -0.073769 0.275723 0.057 Uiso calc U . R 1.0 . .
C C41 0.4845(4) -0.1498(4) 0.2974(3) 0.0499(17) Uani d . . . 1.0 . .
H H41 0.519412 -0.186348 0.291451 0.06 Uiso calc U . R 1.0 . .
C C42 0.3951(5) -0.1612(3) 0.3155(3) 0.0509(17) Uani d . . . 1.0 . .
H H42 0.367557 -0.205961 0.322742 0.061 Uiso calc U . R 1.0 . .
C C43 0.3453(4) -0.1062(3) 0.3230(3) 0.0435(15) Uani d . . . 1.0 . .
H H43 0.282509 -0.115344 0.333735 0.052 Uiso calc U . R 1.0 . .
C C44 0.2317(4) 0.1449(3) 0.3979(3) 0.0392(15) Uani d . . . 1.0 . .
H H44 0.279451 0.143724 0.435878 0.047 Uiso calc U . R 1.0 . .
C C45 0.1657(4) 0.1876(3) 0.4064(3) 0.0457(16) Uani d . . . 1.0 . .
H H45 0.166752 0.213901 0.449166 0.055 Uiso calc U . R 1.0 . .
C C46 0.0987(4) 0.1909(3) 0.3515(3) 0.0494(17) Uani d . . . 1.0 . .
H H46 0.052354 0.219752 0.355642 0.059 Uiso calc U . R 1.0 . .
C C47 0.0992(4) 0.1522(3) 0.2904(3) 0.0448(16) Uani d . . . 1.0 . .
H H47 0.053676 0.154241 0.251768 0.054 Uiso calc U . R 1.0 . .
C C48 0.1667(4) 0.1105(3) 0.2862(3) 0.0389(15) Uani d . . . 1.0 . .
H H48 0.167254 0.084174 0.24375 0.047 Uiso calc U . R 1.0 . .
Co Co2 0.89577(5) 0.60128(4) 0.76493(4) 0.0342(2) Uani d . . . 1.0 . .
O O3 0.9689(3) 0.68976(19) 0.81702(17) 0.0370(9) Uani d . . . 1.0 . .
O O4 0.8290(3) 0.59820(19) 0.83234(16) 0.0366(9) Uani d . . . 1.0 . .
N N5 0.9698(3) 0.6013(2) 0.6992(2) 0.0306(11) Uani d . . . 1.0 . .
N N6 0.8220(3) 0.5110(2) 0.7131(2) 0.0346(11) Uani d . . . 1.0 . .
N N7 0.9914(3) 0.5573(2) 0.8141(2) 0.0386(12) Uani d . . . 1.0 . .
N N8 0.8000(3) 0.6456(2) 0.7187(2) 0.0337(11) Uani d . . . 1.0 . .
C C01S 0.6918(4) 0.7249(3) 0.7261(3) 0.0436(16) Uani d . . . 1.0 . .
H H01S 0.666486 0.757907 0.753005 0.052 Uiso calc U . R 1.0 . .
C C02B 1.0245(5) 0.4733(4) 0.8784(3) 0.0600(19) Uani d . . . 1.0 . .
H H02B 1.000211 0.435141 0.896705 0.072 Uiso calc U . R 1.0 . .
C C02L 0.6962(5) 0.6601(3) 0.6213(3) 0.0524(17) Uani d . . . 1.0 . .
H H02L 0.674959 0.647872 0.574323 0.063 Uiso calc U . R 1.0 . .
C C02N 1.0903(4) 0.5831(3) 0.8254(3) 0.0484(16) Uani d . . . 1.0 . .
H H02N 1.113645 0.62159 0.807151 0.058 Uiso calc U . R 1.0 . .
C C02R 0.9602(5) 0.5026(3) 0.8402(3) 0.0505(17) Uani d . . . 1.0 . .
H H02R 0.890685 0.483347 0.83202 0.061 Uiso calc U . R 1.0 . .
C C02S 1.1586(5) 0.5560(4) 0.8620(3) 0.064(2) Uani d . . . 1.0 . .
H H02S 1.22785 0.575028 0.868626 0.076 Uiso calc U . R 1.0 . .
C C02U 1.1251(5) 0.5011(4) 0.8891(3) 0.065(2) Uani d . . . 1.0 . .
H H02U 1.171385 0.482175 0.915224 0.078 Uiso calc U . R 1.0 . .
C C02V 0.6575(5) 0.7084(3) 0.6586(3) 0.0485(17) Uani d . . . 1.0 . .
H H02V 0.608459 0.729561 0.638141 0.058 Uiso calc U . R 1.0 . .
C C017 0.7659(4) 0.6300(3) 0.6530(3) 0.0409(15) Uani d . . . 1.0 . .
H H017 0.79133 0.596379 0.62678 0.049 Uiso calc U . R 1.0 . .
C C020 0.7631(4) 0.6937(3) 0.7550(3) 0.0394(15) Uani d . . . 1.0 . .
H H020 0.787041 0.706462 0.801822 0.047 Uiso calc U . R 1.0 . .
C C49 1.0380(4) 0.7357(3) 0.8026(3) 0.0349(14) Uani d . . . 1.0 . .
C C50 1.0854(4) 0.8007(3) 0.8516(3) 0.0360(14) Uani d . . . 1.0 . .
C C51 1.1475(4) 0.8528(3) 0.8348(3) 0.0386(15) Uani d . . . 1.0 . .
H H51 1.177376 0.895863 0.867487 0.046 Uiso calc U . R 1.0 . .
C C52 1.1701(4) 0.8470(3) 0.7729(3) 0.0338(14) Uani d . . . 1.0 . .
C C53 1.1320(4) 0.7826(3) 0.7283(3) 0.0376(15) Uani d . . . 1.0 . .
H H53 1.148677 0.776092 0.686621 0.045 Uiso calc U . R 1.0 . .
C C54 1.0683(4) 0.7251(3) 0.7423(2) 0.0302(13) Uani d . . . 1.0 . .
C C55 1.0637(5) 0.8142(3) 0.9207(3) 0.0507(17) Uani d . . . 1.0 . .
C C56 1.0698(5) 0.7507(4) 0.9526(3) 0.069(2) Uani d . . . 1.0 . .
H H56A 1.01525 0.710041 0.927702 0.103 Uiso calc U . R 1.0 . .
H H56B 1.064431 0.763711 0.998511 0.103 Uiso calc U . R 1.0 . .
H H56C 1.133562 0.738099 0.951703 0.103 Uiso calc U . R 1.0 . .
C C57 0.9606(5) 0.8303(4) 0.9142(3) 0.072(2) Uani d . . . 1.0 . .
H H57A 0.96224 0.875947 0.902158 0.108 Uiso calc U . R 1.0 . .
H H57B 0.941619 0.83249 0.956458 0.108 Uiso calc U . R 1.0 . .
H H57C 0.911912 0.792627 0.879669 0.108 Uiso calc U . R 1.0 . .
C C58 1.1390(6) 0.8790(4) 0.9692(3) 0.078(2) Uani d . . . 1.0 . .
H H58A 1.206625 0.872635 0.971125 0.118 Uiso calc U . R 1.0 . .
H H58B 1.125897 0.883644 1.013353 0.118 Uiso calc U . R 1.0 . .
H H58C 1.132195 0.922085 0.95384 0.118 Uiso calc U . R 1.0 . .
C C59 1.2346(4) 0.9110(3) 0.7587(3) 0.0444(16) Uani d . . . 1.0 . .
C C60 1.1886(5) 0.9755(3) 0.7714(4) 0.070(2) Uani d . . . 1.0 . .
H H60A 1.123405 0.96552 0.740495 0.105 Uiso calc U . R 1.0 . .
H H60B 1.232326 1.017102 0.764905 0.105 Uiso calc U . R 1.0 . .
H H60C 1.180726 0.984887 0.816973 0.105 Uiso calc U . R 1.0 . .
C C61 1.3389(4) 0.9312(4) 0.8078(3) 0.066(2) Uani d . . . 1.0 . .
H H61A 1.331254 0.942017 0.853363 0.098 Uiso calc U . R 1.0 . .
H H61B 1.380026 0.972999 0.799604 0.098 Uiso calc U . R 1.0 . .
H H61C 1.371022 0.891338 0.801307 0.098 Uiso calc U . R 1.0 . .
C C62 1.2508(5) 0.8971(3) 0.6893(3) 0.064(2) Uani d . . . 1.0 . .
H H62A 1.278763 0.855226 0.681488 0.096 Uiso calc U . R 1.0 . .
H H62B 1.297104 0.938419 0.684357 0.096 Uiso calc U . R 1.0 . .
H H62C 1.18717 0.888614 0.657051 0.096 Uiso calc U . R 1.0 . .
C C63 1.0428(4) 0.6550(3) 0.6957(3) 0.0320(14) Uani d . . . 1.0 . .
C C64 1.0960(4) 0.6404(3) 0.6467(3) 0.0395(15) Uani d . . . 1.0 . .
H H64 1.146484 0.677402 0.642468 0.047 Uiso calc U . R 1.0 . .
C C65 1.0771(4) 0.5750(3) 0.6055(3) 0.0451(16) Uani d . . . 1.0 . .
H H65 1.115879 0.566221 0.574244 0.054 Uiso calc U . R 1.0 . .
C C66 1.0015(4) 0.5213(3) 0.6092(3) 0.0419(15) Uani d . . . 1.0 . .
H H66 0.98568 0.475502 0.580184 0.05 Uiso calc U . R 1.0 . .
C C67 0.9502(4) 0.5369(3) 0.6566(3) 0.0334(14) Uani d . . . 1.0 . .
C C68 0.8636(4) 0.4852(3) 0.6629(3) 0.0378(14) Uani d . . . 1.0 . .
C C69 0.8245(4) 0.4204(3) 0.6207(3) 0.0468(16) Uani d . . . 1.0 . .
H H69 0.855283 0.403685 0.586647 0.056 Uiso calc U . R 1.0 . .
C C70 0.7384(5) 0.3792(3) 0.6285(3) 0.062(2) Uani d . . . 1.0 . .
H H70 0.708908 0.333745 0.599534 0.074 Uiso calc U . R 1.0 . .
C C71 0.6957(5) 0.4048(3) 0.6788(3) 0.0523(17) Uani d . . . 1.0 . .
H H71 0.63775 0.375969 0.684902 0.063 Uiso calc U . R 1.0 . .
C C72 0.7364(4) 0.4724(3) 0.7210(3) 0.0374(14) Uani d . . . 1.0 . .
C C73 0.6910(4) 0.4990(3) 0.7746(3) 0.0360(14) Uani d . . . 1.0 . .
C C74 0.5929(4) 0.4624(3) 0.7725(3) 0.0468(16) Uani d . . . 1.0 . .
H H74 0.556665 0.426977 0.733828 0.056 Uiso calc U . R 1.0 . .
C C75 0.5489(4) 0.4762(3) 0.8240(3) 0.0472(16) Uani d . . . 1.0 . .
C C76 0.6069(5) 0.5274(3) 0.8806(3) 0.0488(17) Uani d . . . 1.0 . .
H H76 0.579246 0.535278 0.918081 0.059 Uiso calc U . R 1.0 . .
C C77 0.7002(4) 0.5667(3) 0.8859(3) 0.0404(15) Uani d . . . 1.0 . .
C C78 0.7418(4) 0.5550(3) 0.8287(3) 0.0361(14) Uani d . . . 1.0 . .
C C79 0.7603(5) 0.6195(4) 0.9507(3) 0.0513(17) Uani d . . . 1.0 . .
C C80 0.8606(5) 0.6020(4) 0.9747(3) 0.064(2) Uani d . . . 1.0 . .
H H80A 0.849765 0.551913 0.976327 0.096 Uiso calc U . R 1.0 . .
H H80B 0.893336 0.631968 1.019096 0.096 Uiso calc U . R 1.0 . .
H H80C 0.902728 0.611063 0.944173 0.096 Uiso calc U . R 1.0 . .
C C81 0.7772(5) 0.6963(3) 0.9415(3) 0.0614(19) Uani d . . . 1.0 . .
H H81A 0.814516 0.700453 0.907412 0.092 Uiso calc U . R 1.0 . .
H H81B 0.815037 0.729338 0.98341 0.092 Uiso calc U . R 1.0 . .
H H81C 0.712811 0.70779 0.927798 0.092 Uiso calc U . R 1.0 . .
C C82 0.7047(5) 0.6181(4) 1.0070(3) 0.082(2) Uani d . . . 1.0 . .
H H82A 0.645881 0.637443 0.99689 0.123 Uiso calc U . R 1.0 . .
H H82B 0.749064 0.646998 1.048986 0.123 Uiso calc U . R 1.0 . .
H H82C 0.684037 0.56907 1.010795 0.123 Uiso calc U . R 1.0 . .
C C83 0.4427(5) 0.4351(3) 0.8194(3) 0.065(2) Uani d . . D 1.0 . .
C C84 0.3727(7) 0.4417(6) 0.7503(5) 0.081(2) Uani d . P D 0.655(6) A 1
H H84A 0.400502 0.424572 0.713021 0.121 Uiso calc U P R 0.655(6) A 1
H H84B 0.37054 0.491541 0.75294 0.121 Uiso calc U P R 0.655(6) A 1
H H84C 0.305175 0.413044 0.743602 0.121 Uiso calc U P R 0.655(6) A 1
C C85 0.4321(8) 0.3575(5) 0.8083(6) 0.081(2) Uani d . P D 0.655(6) A 1
H H85A 0.361452 0.333665 0.797575 0.121 Uiso calc U P R 0.655(6) A 1
H H85B 0.466812 0.346511 0.848427 0.121 Uiso calc U P R 0.655(6) A 1
H H85C 0.46107 0.340984 0.7714 0.121 Uiso calc U P R 0.655(6) A 1
C C86 0.3957(9) 0.4686(6) 0.8700(5) 0.081(2) Uani d . P D 0.655(6) A 1
H H86A 0.400046 0.518533 0.868908 0.121 Uiso calc U P R 0.655(6) A 1
H H86B 0.430339 0.465924 0.913962 0.121 Uiso calc U P R 0.655(6) A 1
H H86C 0.325696 0.443599 0.860645 0.121 Uiso calc U P R 0.655(6) A 1
P P1 0.43294(12) 0.27520(9) 0.56671(9) 0.0507(5) Uani d . . . 1.0 . .
F F1 0.3896(2) 0.19241(17) 0.55732(17) 0.0588(10) Uani d . . . 1.0 . .
F F2 0.4771(3) 0.35769(19) 0.5769(2) 0.0870(13) Uani d . . . 1.0 . .
F F3 0.5433(2) 0.26414(17) 0.58366(17) 0.0569(10) Uani d . . . 1.0 . .
F F4 0.4327(3) 0.2619(2) 0.49041(17) 0.0703(11) Uani d . . . 1.0 . .
F F5 0.3221(3) 0.2853(2) 0.5498(2) 0.0798(12) Uani d . . . 1.0 . .
F F6 0.4345(3) 0.2883(2) 0.64335(18) 0.0774(12) Uani d . . . 1.0 . .
P P2 1.08925(13) 0.73820(9) 0.50381(8) 0.0507(5) Uani d . . . 1.0 . .
F F7 0.9961(3) 0.7353(3) 0.4484(2) 0.1127(18) Uani d . . . 1.0 . .
F F8 1.1827(3) 0.7410(2) 0.56020(19) 0.0895(14) Uani d . . . 1.0 . .
F F9 1.1117(5) 0.8210(2) 0.5230(3) 0.144(2) Uani d . . . 1.0 . .
F F10 1.0217(3) 0.73294(19) 0.55557(17) 0.0657(10) Uani d . . . 1.0 . .
F F11 1.0679(3) 0.65450(19) 0.4852(2) 0.0802(13) Uani d . . . 1.0 . .
F F12 1.1582(3) 0.7421(2) 0.45206(17) 0.0754(12) Uani d . . . 1.0 . .
C C85A 0.4600(14) 0.3953(10) 0.8768(8) 0.081(2) Uani d . P D 0.345(6) A 2
H H85D 0.400264 0.358212 0.871953 0.121 Uiso calc U P R 0.345(6) A 2
H H85E 0.473661 0.429315 0.919659 0.121 Uiso calc U P R 0.345(6) A 2
H H85F 0.516698 0.373672 0.874588 0.121 Uiso calc U P R 0.345(6) A 2
C C84A 0.3916(14) 0.3800(10) 0.7590(8) 0.081(2) Uani d . P D 0.345(6) A 2
H H84D 0.433674 0.346847 0.750088 0.121 Uiso calc U P R 0.345(6) A 2
H H84E 0.378171 0.402203 0.721613 0.121 Uiso calc U P R 0.345(6) A 2
H H84F 0.328619 0.354269 0.764919 0.121 Uiso calc U P R 0.345(6) A 2
C C86A 0.3783(16) 0.4843(10) 0.8413(10) 0.081(2) Uani d . P D 0.345(6) A 2
H H86D 0.367366 0.514127 0.809801 0.121 Uiso calc U P R 0.345(6) A 2
H H86E 0.411791 0.514591 0.885408 0.121 Uiso calc U P R 0.345(6) A 2
H H86F 0.314133 0.455988 0.842863 0.121 Uiso calc U P R 0.345(6) A 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Co1 O1 . . 86.57(15) ?
O2 Co1 N1 . . 176.78(17) ?
O1 Co1 N1 . . 94.46(17) ?
O2 Co1 N2 . . 93.65(17) ?
O1 Co1 N2 . . 177.44(17) ?
N1 Co1 N2 . . 85.18(19) ?
O2 Co1 N4 . . 92.36(16) ?
O1 Co1 N4 . . 89.52(16) ?
N1 Co1 N4 . . 90.70(18) ?
N2 Co1 N4 . . 93.02(18) ?
O2 Co1 N3 . . 87.78(17) ?
O1 Co1 N3 . . 87.45(17) ?
N1 Co1 N3 . . 89.22(18) ?
N2 Co1 N3 . . 90.01(18) ?
N4 Co1 N3 . . 176.96(19) ?
C1 O1 Co1 . . 126.4(3) ?
C30 O2 Co1 . . 128.8(3) ?
C19 N1 C15 . . 119.9(4) ?
C19 N1 Co1 . . 113.7(4) ?
C15 N1 Co1 . . 126.4(3) ?
C24 N2 C20 . . 119.5(5) ?
C24 N2 Co1 . . 127.6(4) ?
C20 N2 Co1 . . 112.7(4) ?
C39 N3 C43 . . 116.8(5) ?
C39 N3 Co1 . . 122.4(4) ?
C43 N3 Co1 . . 120.8(4) ?
C44 N4 C48 . . 117.0(5) ?
C44 N4 Co1 . . 123.8(4) ?
C48 N4 Co1 . . 118.9(4) ?
O1 C1 C6 . . 123.1(5) ?
O1 C1 C2 . . 117.6(5) ?
C6 C1 C2 . . 119.3(5) ?
C3 C2 C1 . . 117.0(5) ?
C3 C2 C7 . . 119.8(5) ?
C1 C2 C7 . . 123.1(5) ?
C2 C3 C4 . . 124.5(5) ?
C2 C3 H3 . . 117.8 ?
C4 C3 H3 . . 117.8 ?
C5 C4 C3 . . 116.7(5) ?
C5 C4 C11 . . 123.3(5) ?
C3 C4 C11 . . 120.0(5) ?
C4 C5 C6 . . 122.7(5) ?
C4 C5 H5 . . 118.7 ?
C6 C5 H5 . . 118.7 ?
C1 C6 C5 . . 119.3(5) ?
C1 C6 C15 . . 123.5(5) ?
C5 C6 C15 . . 117.1(5) ?
C2 C7 C10 . . 112.7(5) ?
C2 C7 C8 . . 109.2(5) ?
C10 C7 C8 . . 108.4(6) ?
C2 C7 C9 . . 111.0(5) ?
C10 C7 C9 . . 106.6(6) ?
C8 C7 C9 . . 108.9(5) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C13 C11 C12 . . 109.7(5) ?
C13 C11 C14 . . 108.1(5) ?
C12 C11 C14 . . 107.6(5) ?
C13 C11 C4 . . 109.9(5) ?
C12 C11 C4 . . 109.5(5) ?
C14 C11 C4 . . 111.9(5) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N1 C15 C16 . . 117.4(5) ?
N1 C15 C6 . . 121.2(5) ?
C16 C15 C6 . . 121.4(5) ?
C17 C16 C15 . . 121.3(5) ?
C17 C16 H16 . . 119.3 ?
C15 C16 H16 . . 119.3 ?
C16 C17 C18 . . 120.0(5) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C19 C18 C17 . . 118.0(5) ?
C19 C18 H18 . . 121.0 ?
C17 C18 H18 . . 121.0 ?
N1 C19 C18 . . 123.1(5) ?
N1 C19 C20 . . 113.8(5) ?
C18 C19 C20 . . 123.1(5) ?
N2 C20 C21 . . 122.6(5) ?
N2 C20 C19 . . 113.3(5) ?
C21 C20 C19 . . 124.0(5) ?
C20 C21 C22 . . 118.2(5) ?
C20 C21 H21 . . 120.9 ?
C22 C21 H21 . . 120.9 ?
C23 C22 C21 . . 119.2(5) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C22 C23 C24 . . 122.2(6) ?
C22 C23 H23 . . 118.9 ?
C24 C23 H23 . . 118.9 ?
N2 C24 C23 . . 118.2(5) ?
N2 C24 C25 . . 120.3(5) ?
C23 C24 C25 . . 121.4(5) ?
C30 C25 C26 . . 118.7(5) ?
C30 C25 C24 . . 124.0(5) ?
C26 C25 C24 . . 117.2(5) ?
C27 C26 C25 . . 122.4(5) ?
C27 C26 H26 . . 118.8 ?
C25 C26 H26 . . 118.8 ?
C26 C27 C28 . . 116.3(5) ?
C26 C27 C35 . . 123.7(6) ?
C28 C27 C35 . . 120.0(6) ?
C29 C28 C27 . . 125.8(6) ?
C29 C28 H28 . . 117.1 ?
C27 C28 H28 . . 117.1 ?
C28 C29 C30 . . 116.9(5) ?
C28 C29 C31 . . 121.7(5) ?
C30 C29 C31 . . 121.5(5) ?
O2 C30 C25 . . 122.8(5) ?
O2 C30 C29 . . 118.3(5) ?
C25 C30 C29 . . 118.9(5) ?
C29 C31 C33 . . 109.9(5) ?
C29 C31 C32 . . 110.9(5) ?
C33 C31 C32 . . 110.7(6) ?
C29 C31 C34 . . 112.1(5) ?
C33 C31 C34 . . 107.8(5) ?
C32 C31 C34 . . 105.3(5) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C38 C35 C36 . . 112.7(7) ?
C38 C35 C27 . . 112.2(6) ?
C36 C35 C27 . . 110.2(6) ?
C38 C35 C37 . . 107.2(6) ?
C36 C35 C37 . . 106.8(6) ?
C27 C35 C37 . . 107.4(6) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
N3 C39 C40 . . 123.0(6) ?
N3 C39 H39 . . 118.5 ?
C40 C39 H39 . . 118.5 ?
C41 C40 C39 . . 120.2(6) ?
C41 C40 H40 . . 119.9 ?
C39 C40 H40 . . 119.9 ?
C42 C41 C40 . . 117.6(6) ?
C42 C41 H41 . . 121.2 ?
C40 C41 H41 . . 121.2 ?
C41 C42 C43 . . 119.5(6) ?
C41 C42 H42 . . 120.3 ?
C43 C42 H42 . . 120.3 ?
N3 C43 C42 . . 122.9(6) ?
N3 C43 H43 . . 118.6 ?
C42 C43 H43 . . 118.6 ?
N4 C44 C45 . . 123.6(5) ?
N4 C44 H44 . . 118.2 ?
C45 C44 H44 . . 118.2 ?
C46 C45 C44 . . 118.2(6) ?
C46 C45 H45 . . 120.9 ?
C44 C45 H45 . . 120.9 ?
C45 C46 C47 . . 119.4(5) ?
C45 C46 H46 . . 120.3 ?
C47 C46 H46 . . 120.3 ?
C46 C47 C48 . . 118.9(5) ?
C46 C47 H47 . . 120.5 ?
C48 C47 H47 . . 120.5 ?
N4 C48 C47 . . 122.8(5) ?
N4 C48 H48 . . 118.6 ?
C47 C48 H48 . . 118.6 ?
O3 Co2 O4 . . 85.51(16) ?
O3 Co2 N6 . . 179.24(18) ?
O4 Co2 N6 . . 94.02(18) ?
O3 Co2 N5 . . 94.59(17) ?
O4 Co2 N5 . . 176.12(17) ?
N6 Co2 N5 . . 85.84(19) ?
O3 Co2 N8 . . 90.66(17) ?
O4 Co2 N8 . . 91.50(17) ?
N6 Co2 N8 . . 89.95(19) ?
N5 Co2 N8 . . 92.37(18) ?
O3 Co2 N7 . . 88.70(18) ?
O4 Co2 N7 . . 86.89(17) ?
N6 Co2 N7 . . 90.67(19) ?
N5 Co2 N7 . . 89.23(18) ?
N8 Co2 N7 . . 178.31(19) ?
C49 O3 Co2 . . 127.8(3) ?
C78 O4 Co2 . . 126.9(3) ?
C67 N5 C63 . . 120.1(4) ?
C67 N5 Co2 . . 112.6(3) ?
C63 N5 Co2 . . 127.0(4) ?
C72 N6 C68 . . 120.3(5) ?
C72 N6 Co2 . . 127.0(4) ?
C68 N6 Co2 . . 112.7(4) ?
C02R N7 C02N . . 117.6(5) ?
C02R N7 Co2 . . 121.2(4) ?
C02N N7 Co2 . . 121.2(4) ?
C017 N8 C020 . . 117.3(5) ?
C017 N8 Co2 . . 124.1(4) ?
C020 N8 Co2 . . 118.5(4) ?
C02V C01S C020 . . 120.2(5) ?
C02V C01S H01S . . 119.9 ?
C020 C01S H01S . . 119.9 ?
C02U C02B C02R . . 117.9(6) ?
C02U C02B H02B . . 121.1 ?
C02R C02B H02B . . 121.1 ?
C017 C02L C02V . . 119.0(6) ?
C017 C02L H02L . . 120.5 ?
C02V C02L H02L . . 120.5 ?
N7 C02N C02S . . 122.7(6) ?
N7 C02N H02N . . 118.7 ?
C02S C02N H02N . . 118.7 ?
N7 C02R C02B . . 123.0(6) ?
N7 C02R H02R . . 118.5 ?
C02B C02R H02R . . 118.5 ?
C02N C02S C02U . . 118.8(6) ?
C02N C02S H02S . . 120.6 ?
C02U C02S H02S . . 120.6 ?
C02S C02U C02B . . 120.1(6) ?
C02S C02U H02U . . 119.9 ?
C02B C02U H02U . . 119.9 ?
C01S C02V C02L . . 118.1(5) ?
C01S C02V H02V . . 121.0 ?
C02L C02V H02V . . 121.0 ?
N8 C017 C02L . . 123.5(5) ?
N8 C017 H017 . . 118.3 ?
C02L C017 H017 . . 118.3 ?
N8 C020 C01S . . 121.9(5) ?
N8 C020 H020 . . 119.0 ?
C01S C020 H020 . . 119.0 ?
O3 C49 C54 . . 124.6(5) ?
O3 C49 C50 . . 117.6(5) ?
C54 C49 C50 . . 117.9(5) ?
C51 C50 C49 . . 118.7(5) ?
C51 C50 C55 . . 119.7(5) ?
C49 C50 C55 . . 121.6(5) ?
C50 C51 C52 . . 124.5(5) ?
C50 C51 H51 . . 117.8 ?
C52 C51 H51 . . 117.8 ?
C53 C52 C51 . . 116.6(5) ?
C53 C52 C59 . . 123.9(5) ?
C51 C52 C59 . . 119.4(5) ?
C52 C53 C54 . . 122.3(5) ?
C52 C53 H53 . . 118.8 ?
C54 C53 H53 . . 118.8 ?
C49 C54 C53 . . 119.3(5) ?
C49 C54 C63 . . 122.1(5) ?
C53 C54 C63 . . 118.4(5) ?
C57 C55 C50 . . 108.4(5) ?
C57 C55 C56 . . 111.0(6) ?
C50 C55 C56 . . 111.9(5) ?
C57 C55 C58 . . 107.3(6) ?
C50 C55 C58 . . 112.0(5) ?
C56 C55 C58 . . 106.2(5) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C55 C57 H57A . . 109.5 ?
C55 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C55 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C62 C59 C52 . . 113.3(5) ?
C62 C59 C60 . . 110.4(5) ?
C52 C59 C60 . . 109.7(5) ?
C62 C59 C61 . . 107.3(5) ?
C52 C59 C61 . . 109.1(5) ?
C60 C59 C61 . . 106.8(5) ?
C59 C60 H60A . . 109.5 ?
C59 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C59 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C59 C61 H61A . . 109.5 ?
C59 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C59 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C59 C62 H62A . . 109.5 ?
C59 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C59 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
N5 C63 C64 . . 117.2(5) ?
N5 C63 C54 . . 121.7(5) ?
C64 C63 C54 . . 121.1(5) ?
C65 C64 C63 . . 121.9(5) ?
C65 C64 H64 . . 119.0 ?
C63 C64 H64 . . 119.0 ?
C64 C65 C66 . . 119.9(6) ?
C64 C65 H65 . . 120.1 ?
C66 C65 H65 . . 120.1 ?
C67 C66 C65 . . 117.1(5) ?
C67 C66 H66 . . 121.5 ?
C65 C66 H66 . . 121.5 ?
N5 C67 C66 . . 123.7(5) ?
N5 C67 C68 . . 114.0(5) ?
C66 C67 C68 . . 122.2(5) ?
C69 C68 N6 . . 122.7(5) ?
C69 C68 C67 . . 123.8(5) ?
N6 C68 C67 . . 113.4(5) ?
C68 C69 C70 . . 118.2(6) ?
C68 C69 H69 . . 120.9 ?
C70 C69 H69 . . 120.9 ?
C71 C70 C69 . . 119.5(6) ?
C71 C70 H70 . . 120.3 ?
C69 C70 H70 . . 120.3 ?
C70 C71 C72 . . 121.3(6) ?
C70 C71 H71 . . 119.4 ?
C72 C71 H71 . . 119.4 ?
N6 C72 C71 . . 117.9(5) ?
N6 C72 C73 . . 121.1(5) ?
C71 C72 C73 . . 120.9(5) ?
C78 C73 C74 . . 119.3(5) ?
C78 C73 C72 . . 122.9(5) ?
C74 C73 C72 . . 117.6(5) ?
C75 C74 C73 . . 122.4(6) ?
C75 C74 H74 . . 118.8 ?
C73 C74 H74 . . 118.8 ?
C74 C75 C76 . . 116.4(5) ?
C74 C75 C83 . . 120.5(6) ?
C76 C75 C83 . . 123.2(5) ?
C77 C76 C75 . . 124.9(6) ?
C77 C76 H76 . . 117.6 ?
C75 C76 H76 . . 117.6 ?
C76 C77 C78 . . 117.5(5) ?
C76 C77 C79 . . 121.5(5) ?
C78 C77 C79 . . 120.9(5) ?
O4 C78 C73 . . 124.3(5) ?
O4 C78 C77 . . 116.9(5) ?
C73 C78 C77 . . 118.7(5) ?
C80 C79 C77 . . 111.0(5) ?
C80 C79 C81 . . 109.8(5) ?
C77 C79 C81 . . 110.5(5) ?
C80 C79 C82 . . 107.3(5) ?
C77 C79 C82 . . 111.9(5) ?
C81 C79 C82 . . 106.2(5) ?
C79 C80 H80A . . 109.5 ?
C79 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
C79 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
C79 C81 H81A . . 109.5 ?
C79 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
C79 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
C79 C82 H82A . . 109.5 ?
C79 C82 H82B . . 109.5 ?
H82A C82 H82B . . 109.5 ?
C79 C82 H82C . . 109.5 ?
H82A C82 H82C . . 109.5 ?
H82B C82 H82C . . 109.5 ?
C85 C83 C86 . . 116.9(7) ?
C84A C83 C86A . . 113.1(10) ?
C84A C83 C75 . . 118.2(9) ?
C85 C83 C75 . . 113.3(6) ?
C86 C83 C75 . . 113.7(7) ?
C86A C83 C75 . . 111.9(10) ?
C84A C83 C85A . . 106.2(9) ?
C86A C83 C85A . . 103.5(9) ?
C75 C83 C85A . . 102.0(9) ?
C85 C83 C84 . . 101.9(6) ?
C86 C83 C84 . . 102.2(7) ?
C75 C83 C84 . . 106.8(6) ?
C83 C84 H84A . . 109.5 ?
C83 C84 H84B . . 109.5 ?
H84A C84 H84B . . 109.5 ?
C83 C84 H84C . . 109.5 ?
H84A C84 H84C . . 109.5 ?
H84B C84 H84C . . 109.5 ?
C83 C85 H85A . . 109.5 ?
C83 C85 H85B . . 109.5 ?
H85A C85 H85B . . 109.5 ?
C83 C85 H85C . . 109.5 ?
H85A C85 H85C . . 109.5 ?
H85B C85 H85C . . 109.5 ?
C83 C86 H86A . . 109.5 ?
C83 C86 H86B . . 109.5 ?
H86A C86 H86B . . 109.5 ?
C83 C86 H86C . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
F2 P1 F4 . . 90.8(2) ?
F2 P1 F6 . . 89.3(2) ?
F4 P1 F6 . . 179.3(2) ?
F2 P1 F1 . . 179.3(3) ?
F4 P1 F1 . . 89.8(2) ?
F6 P1 F1 . . 90.2(2) ?
F2 P1 F5 . . 91.2(2) ?
F4 P1 F5 . . 89.9(2) ?
F6 P1 F5 . . 90.8(2) ?
F1 P1 F5 . . 89.2(2) ?
F2 P1 F3 . . 89.4(2) ?
F4 P1 F3 . . 90.2(2) ?
F6 P1 F3 . . 89.1(2) ?
F1 P1 F3 . . 90.12(19) ?
F5 P1 F3 . . 179.3(2) ?
F9 P2 F7 . . 90.7(3) ?
F9 P2 F11 . . 179.1(3) ?
F7 P2 F11 . . 90.2(3) ?
F9 P2 F8 . . 89.4(3) ?
F7 P2 F8 . . 179.5(3) ?
F11 P2 F8 . . 89.8(3) ?
F9 P2 F10 . . 91.2(2) ?
F7 P2 F10 . . 90.4(2) ?
F11 P2 F10 . . 88.7(2) ?
F8 P2 F10 . . 89.1(2) ?
F9 P2 F12 . . 89.8(3) ?
F7 P2 F12 . . 90.4(2) ?
F11 P2 F12 . . 90.3(2) ?
F8 P2 F12 . . 90.1(2) ?
F10 P2 F12 . . 178.8(2) ?
C83 C85A H85D . . 109.5 ?
C83 C85A H85E . . 109.5 ?
H85D C85A H85E . . 109.5 ?
C83 C85A H85F . . 109.5 ?
H85D C85A H85F . . 109.5 ?
H85E C85A H85F . . 109.5 ?
C83 C84A H84D . . 109.5 ?
C83 C84A H84E . . 109.5 ?
H84D C84A H84E . . 109.5 ?
C83 C84A H84F . . 109.5 ?
H84D C84A H84F . . 109.5 ?
H84E C84A H84F . . 109.5 ?
C83 C86A H86D . . 109.5 ?
C83 C86A H86E . . 109.5 ?
H86D C86A H86E . . 109.5 ?
C83 C86A H86F . . 109.5 ?
H86D C86A H86F . . 109.5 ?
H86E C86A H86F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 . 1.865(3) ?
Co1 O1 . 1.879(3) ?
Co1 N1 . 1.884(4) ?
Co1 N2 . 1.907(4) ?
Co1 N4 . 1.939(4) ?
Co1 N3 . 1.967(4) ?
O1 C1 . 1.339(6) ?
O2 C30 . 1.330(6) ?
N1 C19 . 1.359(6) ?
N1 C15 . 1.368(6) ?
N2 C24 . 1.358(7) ?
N2 C20 . 1.370(6) ?
N3 C39 . 1.345(7) ?
N3 C43 . 1.346(7) ?
N4 C44 . 1.333(6) ?
N4 C48 . 1.345(6) ?
C1 C6 . 1.411(7) ?
C1 C2 . 1.430(7) ?
C2 C3 . 1.396(7) ?
C2 C7 . 1.529(8) ?
C3 C4 . 1.407(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.361(7) ?
C4 C11 . 1.539(7) ?
C5 C6 . 1.418(7) ?
C5 H5 . 0.95 ?
C6 C15 . 1.454(7) ?
C7 C10 . 1.535(8) ?
C7 C8 . 1.536(9) ?
C7 C9 . 1.549(8) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C13 . 1.498(8) ?
C11 C12 . 1.532(8) ?
C11 C14 . 1.536(8) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.414(7) ?
C16 C17 . 1.363(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.376(8) ?
C17 H17 . 0.95 ?
C18 C19 . 1.365(7) ?
C18 H18 . 0.95 ?
C19 C20 . 1.477(7) ?
C20 C21 . 1.371(7) ?
C21 C22 . 1.385(8) ?
C21 H21 . 0.95 ?
C22 C23 . 1.354(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.401(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.469(7) ?
C25 C30 . 1.411(7) ?
C25 C26 . 1.437(7) ?
C26 C27 . 1.368(8) ?
C26 H26 . 0.95 ?
C27 C28 . 1.387(8) ?
C27 C35 . 1.542(8) ?
C28 C29 . 1.387(8) ?
C28 H28 . 0.95 ?
C29 C30 . 1.437(7) ?
C29 C31 . 1.508(8) ?
C31 C33 . 1.521(8) ?
C31 C32 . 1.527(8) ?
C31 C34 . 1.569(8) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C38 . 1.494(9) ?
C35 C36 . 1.506(9) ?
C35 C37 . 1.602(10) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C40 . 1.383(8) ?
C39 H39 . 0.95 ?
C40 C41 . 1.379(8) ?
C40 H40 . 0.95 ?
C41 C42 . 1.378(8) ?
C41 H41 . 0.95 ?
C42 C43 . 1.400(8) ?
C42 H42 . 0.95 ?
C43 H43 . 0.95 ?
C44 C45 . 1.382(7) ?
C44 H44 . 0.95 ?
C45 C46 . 1.369(8) ?
C45 H45 . 0.95 ?
C46 C47 . 1.373(7) ?
C46 H46 . 0.95 ?
C47 C48 . 1.377(7) ?
C47 H47 . 0.95 ?
C48 H48 . 0.95 ?
Co2 O3 . 1.862(4) ?
Co2 O4 . 1.863(3) ?
Co2 N6 . 1.889(4) ?
Co2 N5 . 1.897(4) ?
Co2 N8 . 1.950(4) ?
Co2 N7 . 1.974(4) ?
O3 C49 . 1.325(6) ?
O4 C78 . 1.337(6) ?
N5 C67 . 1.354(6) ?
N5 C63 . 1.356(6) ?
N6 C72 . 1.360(7) ?
N6 C68 . 1.372(7) ?
N7 C02R . 1.345(7) ?
N7 C02N . 1.349(7) ?
N8 C017 . 1.337(6) ?
N8 C020 . 1.351(6) ?
C01S C02V . 1.369(7) ?
C01S C020 . 1.380(7) ?
C01S H01S . 0.95 ?
C02B C02U . 1.378(8) ?
C02B C02R . 1.380(8) ?
C02B H02B . 0.95 ?
C02L C017 . 1.373(8) ?
C02L C02V . 1.382(8) ?
C02L H02L . 0.95 ?
C02N C02S . 1.370(8) ?
C02N H02N . 0.95 ?
C02R H02R . 0.95 ?
C02S C02U . 1.370(8) ?
C02S H02S . 0.95 ?
C02U H02U . 0.95 ?
C02V H02V . 0.95 ?
C017 H017 . 0.95 ?
C020 H020 . 0.95 ?
C49 C54 . 1.414(7) ?
C49 C50 . 1.438(7) ?
C50 C51 . 1.370(7) ?
C50 C55 . 1.538(7) ?
C51 C52 . 1.398(7) ?
C51 H51 . 0.95 ?
C52 C53 . 1.371(7) ?
C52 C59 . 1.528(8) ?
C53 C54 . 1.426(7) ?
C53 H53 . 0.95 ?
C54 C63 . 1.472(7) ?
C55 C57 . 1.532(9) ?
C55 C56 . 1.541(8) ?
C55 C58 . 1.541(8) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 C62 . 1.514(8) ?
C59 C60 . 1.535(8) ?
C59 C61 . 1.559(8) ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 C64 . 1.412(7) ?
C64 C65 . 1.359(7) ?
C64 H64 . 0.95 ?
C65 C66 . 1.380(7) ?
C65 H65 . 0.95 ?
C66 C67 . 1.370(7) ?
C66 H66 . 0.95 ?
C67 C68 . 1.482(7) ?
C68 C69 . 1.357(7) ?
C69 C70 . 1.386(8) ?
C69 H69 . 0.95 ?
C70 C71 . 1.383(8) ?
C70 H70 . 0.95 ?
C71 C72 . 1.400(8) ?
C71 H71 . 0.95 ?
C72 C73 . 1.468(7) ?
C73 C78 . 1.395(7) ?
C73 C74 . 1.422(7) ?
C74 C75 . 1.367(8) ?
C74 H74 . 0.95 ?
C75 C76 . 1.402(8) ?
C75 C83 . 1.537(8) ?
C76 C77 . 1.368(8) ?
C76 H76 . 0.95 ?
C77 C78 . 1.446(7) ?
C77 C79 . 1.534(8) ?
C79 C80 . 1.532(8) ?
C79 C81 . 1.546(8) ?
C79 C82 . 1.552(8) ?
C80 H80A . 0.98 ?
C80 H80B . 0.98 ?
C80 H80C . 0.98 ?
C81 H81A . 0.98 ?
C81 H81B . 0.98 ?
C81 H81C . 0.98 ?
C82 H82A . 0.98 ?
C82 H82B . 0.98 ?
C82 H82C . 0.98 ?
C83 C84A . 1.466(12) ?
C83 C85 . 1.478(9) ?
C83 C86 . 1.483(9) ?
C83 C86A . 1.520(12) ?
C83 C85A . 1.576(12) ?
C83 C84 . 1.641(10) ?
C84 H84A . 0.98 ?
C84 H84B . 0.98 ?
C84 H84C . 0.98 ?
C85 H85A . 0.98 ?
C85 H85B . 0.98 ?
C85 H85C . 0.98 ?
C86 H86A . 0.98 ?
C86 H86B . 0.98 ?
C86 H86C . 0.98 ?
P1 F2 . 1.586(4) ?
P1 F4 . 1.587(4) ?
P1 F6 . 1.591(4) ?
P1 F1 . 1.592(4) ?
P1 F5 . 1.593(4) ?
P1 F3 . 1.593(3) ?
P2 F9 . 1.561(4) ?
P2 F7 . 1.565(4) ?
P2 F11 . 1.578(4) ?
P2 F8 . 1.581(4) ?
P2 F10 . 1.593(4) ?
P2 F12 . 1.605(4) ?
C85A H85D . 0.98 ?
C85A H85E . 0.98 ?
C85A H85F . 0.98 ?
C84A H84D . 0.98 ?
C84A H84E . 0.98 ?
C84A H84F . 0.98 ?
C86A H86D . 0.98 ?
C86A H86E . 0.98 ?
C86A H86F . 0.98 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Co1 O1 C1 . . . . -163.1(4) ?
N1 Co1 O1 C1 . . . . 19.9(4) ?
N4 Co1 O1 C1 . . . . -70.7(4) ?
N3 Co1 O1 C1 . . . . 109.0(4) ?
O1 Co1 O2 C30 . . . . 169.8(4) ?
N2 Co1 O2 C30 . . . . -12.7(4) ?
N4 Co1 O2 C30 . . . . 80.5(4) ?
N3 Co1 O2 C30 . . . . -102.6(4) ?
O1 Co1 N1 C19 . . . . 167.1(4) ?
N2 Co1 N1 C19 . . . . -10.3(4) ?
N4 Co1 N1 C19 . . . . -103.3(4) ?
N3 Co1 N1 C19 . . . . 79.7(4) ?
O1 Co1 N1 C15 . . . . -9.6(4) ?
N2 Co1 N1 C15 . . . . 172.9(4) ?
N4 Co1 N1 C15 . . . . 80.0(4) ?
N3 Co1 N1 C15 . . . . -97.0(4) ?
Co1 O1 C1 C6 . . . . -12.7(7) ?
Co1 O1 C1 C2 . . . . 168.8(4) ?
O1 C1 C2 C3 . . . . -174.0(5) ?
C6 C1 C2 C3 . . . . 7.4(8) ?
O1 C1 C2 C7 . . . . 7.1(9) ?
C6 C1 C2 C7 . . . . -171.5(5) ?
C1 C2 C3 C4 . . . . -1.7(9) ?
C7 C2 C3 C4 . . . . 177.3(6) ?
C2 C3 C4 C5 . . . . -3.1(9) ?
C2 C3 C4 C11 . . . . 177.9(6) ?
C3 C4 C5 C6 . . . . 2.2(8) ?
C11 C4 C5 C6 . . . . -178.8(5) ?
O1 C1 C6 C5 . . . . 173.1(5) ?
C2 C1 C6 C5 . . . . -8.4(8) ?
O1 C1 C6 C15 . . . . -10.8(8) ?
C2 C1 C6 C15 . . . . 167.7(5) ?
C4 C5 C6 C1 . . . . 3.5(8) ?
C4 C5 C6 C15 . . . . -172.9(5) ?
C3 C2 C7 C10 . . . . -9.4(9) ?
C1 C2 C7 C10 . . . . 169.5(7) ?
C3 C2 C7 C8 . . . . 111.0(7) ?
C1 C2 C7 C8 . . . . -70.1(8) ?
C3 C2 C7 C9 . . . . -128.9(6) ?
C1 C2 C7 C9 . . . . 50.0(8) ?
C5 C4 C11 C13 . . . . 121.9(6) ?
C3 C4 C11 C13 . . . . -59.2(7) ?
C5 C4 C11 C12 . . . . -117.5(6) ?
C3 C4 C11 C12 . . . . 61.4(7) ?
C5 C4 C11 C14 . . . . 1.7(8) ?
C3 C4 C11 C14 . . . . -179.4(5) ?
C19 N1 C15 C16 . . . . -5.4(7) ?
Co1 N1 C15 C16 . . . . 171.1(4) ?
C19 N1 C15 C6 . . . . 175.9(5) ?
Co1 N1 C15 C6 . . . . -7.5(7) ?
C1 C6 C15 N1 . . . . 21.1(8) ?
C5 C6 C15 N1 . . . . -162.7(5) ?
C1 C6 C15 C16 . . . . -157.4(5) ?
C5 C6 C15 C16 . . . . 18.7(8) ?
N1 C15 C16 C17 . . . . 4.6(8) ?
C6 C15 C16 C17 . . . . -176.8(5) ?
C15 C16 C17 C18 . . . . -0.8(9) ?
C16 C17 C18 C19 . . . . -2.1(8) ?
C15 N1 C19 C18 . . . . 2.7(8) ?
Co1 N1 C19 C18 . . . . -174.2(4) ?
C15 N1 C19 C20 . . . . -175.0(5) ?
Co1 N1 C19 C20 . . . . 8.0(6) ?
C17 C18 C19 N1 . . . . 1.2(8) ?
C17 C18 C19 C20 . . . . 178.7(5) ?
C24 N2 C20 C21 . . . . -0.4(8) ?
Co1 N2 C20 C21 . . . . 174.4(4) ?
C24 N2 C20 C19 . . . . 176.5(4) ?
Co1 N2 C20 C19 . . . . -8.7(5) ?
N1 C19 C20 N2 . . . . 0.5(7) ?
C18 C19 C20 N2 . . . . -177.2(5) ?
N1 C19 C20 C21 . . . . 177.4(5) ?
C18 C19 C20 C21 . . . . -0.3(9) ?
N2 C20 C21 C22 . . . . -1.6(8) ?
C19 C20 C21 C22 . . . . -178.1(5) ?
C20 C21 C22 C23 . . . . 2.2(9) ?
C21 C22 C23 C24 . . . . -1.0(9) ?
C20 N2 C24 C23 . . . . 1.7(7) ?
Co1 N2 C24 C23 . . . . -172.3(4) ?
C20 N2 C24 C25 . . . . 178.4(5) ?
Co1 N2 C24 C25 . . . . 4.5(7) ?
C22 C23 C24 N2 . . . . -1.0(8) ?
C22 C23 C24 C25 . . . . -177.7(5) ?
N2 C24 C25 C30 . . . . -17.3(8) ?
C23 C24 C25 C30 . . . . 159.3(5) ?
N2 C24 C25 C26 . . . . 166.2(5) ?
C23 C24 C25 C26 . . . . -17.1(8) ?
C30 C25 C26 C27 . . . . -5.7(8) ?
C24 C25 C26 C27 . . . . 170.9(5) ?
C25 C26 C27 C28 . . . . -1.8(8) ?
C25 C26 C27 C35 . . . . 178.0(6) ?
C26 C27 C28 C29 . . . . 3.6(9) ?
C35 C27 C28 C29 . . . . -176.3(6) ?
C27 C28 C29 C30 . . . . 2.2(9) ?
C27 C28 C29 C31 . . . . -177.4(6) ?
Co1 O2 C30 C25 . . . . 4.5(7) ?
Co1 O2 C30 C29 . . . . -177.6(3) ?
C26 C25 C30 O2 . . . . -170.5(5) ?
C24 C25 C30 O2 . . . . 13.1(8) ?
C26 C25 C30 C29 . . . . 11.6(8) ?
C24 C25 C30 C29 . . . . -164.8(5) ?
C28 C29 C30 O2 . . . . 172.1(5) ?
C31 C29 C30 O2 . . . . -8.2(8) ?
C28 C29 C30 C25 . . . . -9.9(8) ?
C31 C29 C30 C25 . . . . 169.7(5) ?
C28 C29 C31 C33 . . . . -108.4(7) ?
C30 C29 C31 C33 . . . . 72.0(7) ?
C28 C29 C31 C32 . . . . 128.8(6) ?
C30 C29 C31 C32 . . . . -50.8(7) ?
C28 C29 C31 C34 . . . . 11.5(8) ?
C30 C29 C31 C34 . . . . -168.1(6) ?
C26 C27 C35 C38 . . . . 1.5(10) ?
C28 C27 C35 C38 . . . . -178.6(6) ?
C26 C27 C35 C36 . . . . -125.0(7) ?
C28 C27 C35 C36 . . . . 54.9(9) ?
C26 C27 C35 C37 . . . . 119.1(7) ?
C28 C27 C35 C37 . . . . -61.0(8) ?
C43 N3 C39 C40 . . . . -2.2(8) ?
Co1 N3 C39 C40 . . . . 179.6(4) ?
N3 C39 C40 C41 . . . . 0.6(9) ?
C39 C40 C41 C42 . . . . 0.1(9) ?
C40 C41 C42 C43 . . . . 0.7(9) ?
C39 N3 C43 C42 . . . . 3.1(8) ?
Co1 N3 C43 C42 . . . . -178.7(4) ?
C41 C42 C43 N3 . . . . -2.5(9) ?
C48 N4 C44 C45 . . . . 3.0(8) ?
Co1 N4 C44 C45 . . . . -170.2(4) ?
N4 C44 C45 C46 . . . . -1.9(9) ?
C44 C45 C46 C47 . . . . 0.0(9) ?
C45 C46 C47 C48 . . . . 0.6(9) ?
C44 N4 C48 C47 . . . . -2.4(8) ?
Co1 N4 C48 C47 . . . . 171.2(4) ?
C46 C47 C48 N4 . . . . 0.7(9) ?
O4 Co2 O3 C49 . . . . -176.1(4) ?
N5 Co2 O3 C49 . . . . 7.8(4) ?
N8 Co2 O3 C49 . . . . -84.6(4) ?
N7 Co2 O3 C49 . . . . 96.9(4) ?
O3 Co2 O4 C78 . . . . 163.4(4) ?
N6 Co2 O4 C78 . . . . -17.2(4) ?
N8 Co2 O4 C78 . . . . 72.8(4) ?
N7 Co2 O4 C78 . . . . -107.7(4) ?
O3 Co2 N5 C67 . . . . 168.1(3) ?
N6 Co2 N5 C67 . . . . -11.2(4) ?
N8 Co2 N5 C67 . . . . -101.0(4) ?
N7 Co2 N5 C67 . . . . 79.5(4) ?
O3 Co2 N5 C63 . . . . -5.4(4) ?
N6 Co2 N5 C63 . . . . 175.2(4) ?
N8 Co2 N5 C63 . . . . 85.5(4) ?
N7 Co2 N5 C63 . . . . -94.0(4) ?
O4 Co2 N6 C72 . . . . 13.7(5) ?
N5 Co2 N6 C72 . . . . -170.2(5) ?
N8 Co2 N6 C72 . . . . -77.8(5) ?
N7 Co2 N6 C72 . . . . 100.6(5) ?
O4 Co2 N6 C68 . . . . -166.7(4) ?
N5 Co2 N6 C68 . . . . 9.4(4) ?
N8 Co2 N6 C68 . . . . 101.8(4) ?
N7 Co2 N6 C68 . . . . -79.7(4) ?
C02R N7 C02N C02S . . . . -0.2(9) ?
Co2 N7 C02N C02S . . . . 176.7(5) ?
C02N N7 C02R C02B . . . . 1.1(9) ?
Co2 N7 C02R C02B . . . . -175.8(5) ?
C02U C02B C02R N7 . . . . -0.9(10) ?
N7 C02N C02S C02U . . . . -0.8(10) ?
C02N C02S C02U C02B . . . . 1.0(11) ?
C02R C02B C02U C02S . . . . -0.2(11) ?
C020 C01S C02V C02L . . . . 0.1(9) ?
C017 C02L C02V C01S . . . . 0.9(9) ?
C020 N8 C017 C02L . . . . -0.2(8) ?
Co2 N8 C017 C02L . . . . 178.0(4) ?
C02V C02L C017 N8 . . . . -0.9(9) ?
C017 N8 C020 C01S . . . . 1.3(8) ?
Co2 N8 C020 C01S . . . . -177.0(4) ?
C02V C01S C020 N8 . . . . -1.2(9) ?
Co2 O3 C49 C54 . . . . 0.8(7) ?
Co2 O3 C49 C50 . . . . -179.1(3) ?
O3 C49 C50 C51 . . . . -171.7(5) ?
C54 C49 C50 C51 . . . . 8.3(7) ?
O3 C49 C50 C55 . . . . 5.1(8) ?
C54 C49 C50 C55 . . . . -174.9(5) ?
C49 C50 C51 C52 . . . . -1.2(8) ?
C55 C50 C51 C52 . . . . -178.0(5) ?
C50 C51 C52 C53 . . . . -4.6(8) ?
C50 C51 C52 C59 . . . . 175.6(5) ?
C51 C52 C53 C54 . . . . 3.2(8) ?
C59 C52 C53 C54 . . . . -177.0(5) ?
O3 C49 C54 C53 . . . . 170.4(5) ?
C50 C49 C54 C53 . . . . -9.6(7) ?
O3 C49 C54 C63 . . . . -14.6(8) ?
C50 C49 C54 C63 . . . . 165.4(5) ?
C52 C53 C54 C49 . . . . 3.9(8) ?
C52 C53 C54 C63 . . . . -171.3(5) ?
C51 C50 C55 C57 . . . . 102.4(6) ?
C49 C50 C55 C57 . . . . -74.4(7) ?
C51 C50 C55 C56 . . . . -135.0(6) ?
C49 C50 C55 C56 . . . . 48.3(7) ?
C51 C50 C55 C58 . . . . -15.8(8) ?
C49 C50 C55 C58 . . . . 167.4(6) ?
C53 C52 C59 C62 . . . . 1.3(8) ?
C51 C52 C59 C62 . . . . -178.9(5) ?
C53 C52 C59 C60 . . . . 125.2(6) ?
C51 C52 C59 C60 . . . . -55.0(7) ?
C53 C52 C59 C61 . . . . -118.1(6) ?
C51 C52 C59 C61 . . . . 61.6(7) ?
C67 N5 C63 C64 . . . . -0.4(7) ?
Co2 N5 C63 C64 . . . . 172.7(4) ?
C67 N5 C63 C54 . . . . -178.2(5) ?
Co2 N5 C63 C54 . . . . -5.1(7) ?
C49 C54 C63 N5 . . . . 16.5(8) ?
C53 C54 C63 N5 . . . . -168.4(5) ?
C49 C54 C63 C64 . . . . -161.2(5) ?
C53 C54 C63 C64 . . . . 13.8(7) ?
N5 C63 C64 C65 . . . . -1.4(8) ?
C54 C63 C64 C65 . . . . 176.4(5) ?
C63 C64 C65 C66 . . . . 2.5(9) ?
C64 C65 C66 C67 . . . . -1.7(8) ?
C63 N5 C67 C66 . . . . 1.1(8) ?
Co2 N5 C67 C66 . . . . -172.9(4) ?
C63 N5 C67 C68 . . . . -175.4(5) ?
Co2 N5 C67 C68 . . . . 10.6(6) ?
C65 C66 C67 N5 . . . . -0.1(8) ?
C65 C66 C67 C68 . . . . 176.2(5) ?
C72 N6 C68 C69 . . . . -2.2(8) ?
Co2 N6 C68 C69 . . . . 178.1(5) ?
C72 N6 C68 C67 . . . . 173.7(5) ?
Co2 N6 C68 C67 . . . . -6.0(6) ?
N5 C67 C68 C69 . . . . 172.8(5) ?
C66 C67 C68 C69 . . . . -3.8(9) ?
N5 C67 C68 N6 . . . . -3.1(7) ?
C66 C67 C68 N6 . . . . -179.7(5) ?
N6 C68 C69 C70 . . . . 0.7(9) ?
C67 C68 C69 C70 . . . . -174.8(6) ?
C68 C69 C70 C71 . . . . -0.5(10) ?
C69 C70 C71 C72 . . . . 1.7(10) ?
C68 N6 C72 C71 . . . . 3.3(8) ?
Co2 N6 C72 C71 . . . . -177.1(4) ?
C68 N6 C72 C73 . . . . 179.8(5) ?
Co2 N6 C72 C73 . . . . -0.6(7) ?
C70 C71 C72 N6 . . . . -3.1(9) ?
C70 C71 C72 C73 . . . . -179.6(6) ?
N6 C72 C73 C78 . . . . -15.5(8) ?
C71 C72 C73 C78 . . . . 160.9(5) ?
N6 C72 C73 C74 . . . . 168.6(5) ?
C71 C72 C73 C74 . . . . -15.0(8) ?
C78 C73 C74 C75 . . . . -5.3(9) ?
C72 C73 C74 C75 . . . . 170.8(6) ?
C73 C74 C75 C76 . . . . -2.0(9) ?
C73 C74 C75 C83 . . . . -179.9(5) ?
C74 C75 C76 C77 . . . . 4.4(9) ?
C83 C75 C76 C77 . . . . -177.8(6) ?
C75 C76 C77 C78 . . . . 0.5(9) ?
C75 C76 C77 C79 . . . . -177.5(6) ?
Co2 O4 C78 C73 . . . . 7.3(7) ?
Co2 O4 C78 C77 . . . . -174.7(3) ?
C74 C73 C78 O4 . . . . -171.8(5) ?
C72 C73 C78 O4 . . . . 12.3(9) ?
C74 C73 C78 C77 . . . . 10.1(8) ?
C72 C73 C78 C77 . . . . -165.8(5) ?
C76 C77 C78 O4 . . . . 174.0(5) ?
C79 C77 C78 O4 . . . . -8.0(8) ?
C76 C77 C78 C73 . . . . -7.9(8) ?
C79 C77 C78 C73 . . . . 170.2(5) ?
C76 C77 C79 C80 . . . . 123.0(6) ?
C78 C77 C79 C80 . . . . -55.0(7) ?
C76 C77 C79 C81 . . . . -114.9(6) ?
C78 C77 C79 C81 . . . . 67.1(7) ?
C76 C77 C79 C82 . . . . 3.2(8) ?
C78 C77 C79 C82 . . . . -174.7(5) ?
C74 C75 C83 C84A . . . . 1.3(13) ?
C76 C75 C83 C84A . . . . -176.5(11) ?
C74 C75 C83 C85 . . . . 59.1(9) ?
C76 C75 C83 C85 . . . . -118.7(8) ?
C74 C75 C83 C86 . . . . -164.3(7) ?
C76 C75 C83 C86 . . . . 17.9(10) ?
C74 C75 C83 C86A . . . . -132.8(10) ?
C76 C75 C83 C86A . . . . 49.4(11) ?
C74 C75 C83 C85A . . . . 117.2(9) ?
C76 C75 C83 C85A . . . . -60.6(10) ?
C74 C75 C83 C84 . . . . -52.3(8) ?
C76 C75 C83 C84 . . . . 129.9(7) ?
loop_
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1 PubChem 168352399
