#------------------------------------------------------------------------------
#$Date: 2022-01-03 22:59:56 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519246.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_4519246
loop_
_publ_author_name
'Liu, Chang'
'Geer, Ana M.'
'Webber, Christopher'
'Musgrave, Charles B.'
'Gu, Shunyan'
'Johnson, Grayson'
'Dickie, Diane A.'
'Chabbra, Sonia'
'Schnegg, Alexander'
'Zhou, Hua'
'Sun, Cheng-Jun'
'Hwang, Sooyeon'
'Goddard, William A.'
'Zhang, Sen'
'Gunnoe, T. Brent'
_publ_section_title
;
 Immobilization of “Capping Arene” Cobalt(II) Complexes on
 Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation
;
_journal_issue                   24
_journal_name_full               'ACS Catalysis'
_journal_page_first              15068
_journal_page_last               15082
_journal_paper_doi               10.1021/acscatal.1c04617
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C81 H57 Cl2 Co4 N24 O24'
_chemical_formula_weight         2057.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 93.102(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9440(8)
_cell_length_b                   10.3178(4)
_cell_length_c                   33.2933(10)
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.1459
_cell_measurement_theta_min      3.5490
_cell_volume                     8556.0(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(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       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1473
_diffrn_reflns_av_unetI/netI     0.1429
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62605
_diffrn_reflns_theta_full        68.48
_diffrn_reflns_theta_max         68.48
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'Incoatec Microfocus I\mS'
_exptl_absorpt_coefficient_mu    7.333
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4180
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         15689
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1040P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                8516
_reflns_number_total             15689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c04617_si_002.cif
_cod_data_source_block           2
_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/current/ACS/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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519246
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.17882(5) 0.70152(12) 0.41645(3) 0.0376(3) Uani d . . . 1.0 . .
Co Co2 0.47547(4) 0.24231(11) 0.30551(3) 0.0329(3) Uani d . . . 1.0 . .
Co Co3 0.15835(5) 0.35946(11) 0.16081(3) 0.0358(3) Uani d . . . 1.0 . .
Co Co4 0.63284(4) 0.63978(11) 0.48713(3) 0.0331(3) Uani d . . . 1.0 . .
O O1 0.16168(19) 0.7298(5) 0.35656(13) 0.0409(12) Uani d . . . 1.0 . .
O O2 0.24582(19) 0.7360(5) 0.37406(13) 0.0417(12) Uani d . . . 1.0 . .
O O3 0.2208(2) 0.7559(5) 0.31025(13) 0.0476(13) Uani d . . . 1.0 . .
O O4 0.2178(2) 0.5362(5) 0.43802(14) 0.0469(13) Uani d . . . 1.0 . .
O O5 0.1566(2) 0.4889(6) 0.39358(16) 0.0622(16) Uani d . . . 1.0 . .
O O6 0.2045(3) 0.3332(5) 0.42336(18) 0.0602(16) Uani d . . . 1.0 . .
O O7 0.51978(19) 0.2936(5) 0.25766(14) 0.0397(11) Uani d . . . 1.0 . .
O O8 0.5560(2) 0.3660(5) 0.31354(14) 0.0477(13) Uani d . . . 1.0 . .
O O9 0.5990(2) 0.3843(5) 0.25803(16) 0.0497(13) Uani d . . . 1.0 . .
O O10 0.52021(19) 0.1322(5) 0.34558(13) 0.0388(11) Uani d . . . 1.0 . .
O O11 0.5036(2) 0.0397(5) 0.28879(13) 0.0435(12) Uani d . . . 1.0 . .
O O12 0.5502(2) -0.0654(5) 0.33603(14) 0.0463(12) Uani d . . . 1.0 . .
O O13 0.1424(2) 0.2603(5) 0.10860(15) 0.0478(13) Uani d . . . 1.0 . .
O O14 0.0658(3) 0.2620(6) 0.13496(17) 0.0678(18) Uani d . . . 1.0 . .
O O15 0.0786(2) 0.1378(6) 0.08276(16) 0.0571(15) Uani d . . . 1.0 . .
O O16 0.1291(2) 0.2956(5) 0.21219(14) 0.0468(13) Uani d . . . 1.0 . .
O O17 0.1832(2) 0.1616(5) 0.18615(14) 0.0437(12) Uani d . . . 1.0 . .
O O18 0.1482(3) 0.1131(6) 0.24333(15) 0.0599(16) Uani d . . . 1.0 . .
O O19 0.58608(19) 0.7730(5) 0.45728(13) 0.0399(12) Uani d . . . 1.0 . .
O O20 0.55178(19) 0.6917(5) 0.50967(12) 0.0379(11) Uani d . . . 1.0 . .
O O21 0.5097(2) 0.8489(5) 0.47649(14) 0.0487(13) Uani d . . . 1.0 . .
O O22 0.66521(19) 0.7181(5) 0.53835(13) 0.0386(11) Uani d . . . 1.0 . .
O O23 0.6847(2) 0.8677(5) 0.49593(14) 0.0503(14) Uani d . . . 1.0 . .
O O24 0.7018(2) 0.8996(5) 0.55997(14) 0.0448(12) Uani d . . . 1.0 . .
N N1 0.2115(2) 0.8132(6) 0.46403(16) 0.0381(13) Uani d . . . 1.0 . .
N N2 0.1587(2) 1.0058(6) 0.45138(16) 0.0396(14) Uani d . . . 1.0 . .
N N3 0.0602(2) 0.8956(6) 0.42364(16) 0.0378(13) Uani d . . . 1.0 . .
N N4 0.1063(2) 0.7022(6) 0.44704(16) 0.0366(13) Uani d . . . 1.0 . .
N N5 0.2098(2) 0.7416(6) 0.34600(16) 0.0387(13) Uani d . . . 1.0 . .
N N6 0.1929(3) 0.4491(7) 0.41824(18) 0.0454(15) Uani d . . . 1.0 . .
N N7 0.4359(2) 0.4093(6) 0.32383(15) 0.0354(13) Uani d . . . 1.0 . .
N N8 0.3682(2) 0.2917(5) 0.35773(15) 0.0316(12) Uani d . . . 1.0 . .
N N9 0.3563(2) 0.0557(6) 0.31451(15) 0.0336(13) Uani d . . . 1.0 . .
N N10 0.4043(2) 0.1998(6) 0.27138(15) 0.0326(12) Uani d . . . 1.0 . .
N N11 0.5595(2) 0.3510(6) 0.27623(18) 0.0416(14) Uani d . . . 1.0 . .
N N12 0.5250(2) 0.0307(6) 0.32357(16) 0.0381(13) Uani d . . . 1.0 . .
N N13 0.2379(2) 0.3951(6) 0.15199(15) 0.0357(13) Uani d . . . 1.0 . .
N N14 0.2559(2) 0.5563(6) 0.20357(16) 0.0376(13) Uani d . . . 1.0 . .
N N15 0.1525(3) 0.6713(6) 0.20451(18) 0.0458(15) Uani d . . . 1.0 . .
N N16 0.1323(2) 0.5442(6) 0.14416(16) 0.0382(14) Uani d . . . 1.0 . .
N N17 0.0942(3) 0.2167(7) 0.10818(17) 0.0460(16) Uani d . . . 1.0 . .
N N18 0.1541(3) 0.1863(7) 0.21484(18) 0.0456(15) Uani d . . . 1.0 . .
N N19 0.6236(2) 0.4535(5) 0.50972(15) 0.0324(12) Uani d . . . 1.0 . .
N N20 0.5931(2) 0.3530(5) 0.44758(15) 0.0338(13) Uani d . . . 1.0 . .
N N21 0.6552(2) 0.4985(6) 0.39393(15) 0.0368(13) Uani d . . . 1.0 . .
N N22 0.6980(2) 0.5867(6) 0.45441(15) 0.0352(13) Uani d . . . 1.0 . .
N N23 0.5469(2) 0.7729(6) 0.48125(16) 0.0382(14) Uani d . . . 1.0 . .
N N24 0.6847(2) 0.8322(6) 0.53176(17) 0.0410(14) Uani d . . . 1.0 . .
C C1 0.2426(3) 0.7525(8) 0.4932(2) 0.0421(17) Uani d . . . 1.0 . .
H H1 0.259554 0.67355 0.486538 0.051 Uiso calc U . R 1.0 . .
C C2 0.2509(3) 0.7996(8) 0.5322(2) 0.0437(18) Uani d . . . 1.0 . .
H H2 0.273339 0.753413 0.551228 0.052 Uiso calc U . R 1.0 . .
C C3 0.2267(3) 0.9135(8) 0.54328(19) 0.0414(17) Uani d . . . 1.0 . .
H H3 0.230965 0.94478 0.570097 0.05 Uiso calc U . R 1.0 . .
C C4 0.1959(3) 0.9812(7) 0.5143(2) 0.0407(17) Uani d . . . 1.0 . .
C C5 0.1651(3) 1.0981(8) 0.5129(2) 0.0455(18) Uani d . . . 1.0 . .
H H5 0.159976 1.155578 0.534681 0.055 Uiso calc U . R 1.0 . .
C C6 0.1444(3) 1.1113(7) 0.4745(2) 0.0437(18) Uani d . . . 1.0 . .
H H6 0.123211 1.182376 0.464787 0.052 Uiso calc U . R 1.0 . .
C C7 0.1906(3) 0.9251(7) 0.47535(19) 0.0359(15) Uani d . . . 1.0 . .
C C8 0.1462(3) 0.9943(7) 0.40929(19) 0.0378(16) Uani d . . . 1.0 . .
C C9 0.1810(3) 1.0423(7) 0.3814(2) 0.0435(18) Uani d . . . 1.0 . .
H H9 0.2151 1.075553 0.390301 0.052 Uiso calc U . R 1.0 . .
C C10 0.1659(3) 1.0415(7) 0.3413(2) 0.0441(18) Uani d . . . 1.0 . .
H H10 0.19039 1.071198 0.322464 0.053 Uiso calc U . R 1.0 . .
C C11 0.1161(3) 0.9988(8) 0.3278(2) 0.0481(19) Uani d . . . 1.0 . .
H H11 0.105544 1.004206 0.299975 0.058 Uiso calc U . R 1.0 . .
C C12 0.0811(3) 0.9473(8) 0.3548(2) 0.0447(18) Uani d . . . 1.0 . .
H H12 0.047102 0.914213 0.345448 0.054 Uiso calc U . R 1.0 . .
C C13 0.0964(3) 0.9452(7) 0.3954(2) 0.0405(16) Uani d . . . 1.0 . .
C C14 0.0122(3) 0.9575(8) 0.4323(2) 0.0483(19) Uani d . . . 1.0 . .
H H14 -0.001427 1.034091 0.41959 0.058 Uiso calc U . R 1.0 . .
C C15 -0.0118(3) 0.8908(8) 0.4617(2) 0.0475(19) Uani d . . . 1.0 . .
H H15 -0.045034 0.911068 0.472809 0.057 Uiso calc U . R 1.0 . .
C C16 0.0225(3) 0.7849(8) 0.4726(2) 0.0406(17) Uani d . . . 1.0 . .
C C17 0.0204(3) 0.6828(8) 0.4998(2) 0.0462(19) Uani d . . . 1.0 . .
H H17 -0.008695 0.673399 0.5168 0.055 Uiso calc U . R 1.0 . .
C C18 0.0621(3) 0.5968(8) 0.5009(2) 0.049(2) Uani d . . . 1.0 . .
H H18 0.063062 0.529339 0.5204 0.058 Uiso calc U . R 1.0 . .
C C19 0.1029(3) 0.6051(8) 0.4746(2) 0.0474(19) Uani d . . . 1.0 . .
H H19 0.1299 0.540056 0.47578 0.057 Uiso calc U . R 1.0 . .
C C20 0.0668(3) 0.7887(7) 0.44741(19) 0.0381(16) Uani d . . . 1.0 . .
C C21 0.4461(3) 0.5243(7) 0.30674(18) 0.0371(16) Uani d . . . 1.0 . .
H H21 0.479839 0.535792 0.295296 0.045 Uiso calc U . R 1.0 . .
C C22 0.4103(3) 0.6265(7) 0.3049(2) 0.0391(16) Uani d . . . 1.0 . .
H H22 0.420047 0.70584 0.292787 0.047 Uiso calc U . R 1.0 . .
C C23 0.3606(3) 0.6139(7) 0.32048(19) 0.0362(16) Uani d . . . 1.0 . .
H H23 0.335441 0.682979 0.31882 0.043 Uiso calc U . R 1.0 . .
C C24 0.3483(3) 0.4980(7) 0.33860(17) 0.0336(15) Uani d . . . 1.0 . .
C C25 0.3030(3) 0.4428(7) 0.35766(19) 0.0393(16) Uani d . . . 1.0 . .
H H25 0.269627 0.484207 0.361489 0.047 Uiso calc U . R 1.0 . .
C C26 0.3168(3) 0.3225(7) 0.36889(18) 0.0344(15) Uani d . . . 1.0 . .
H H26 0.294303 0.265288 0.382728 0.041 Uiso calc U . R 1.0 . .
C C27 0.3878(3) 0.4002(7) 0.33988(18) 0.0339(15) Uani d . . . 1.0 . .
C C28 0.3972(3) 0.1786(6) 0.37062(18) 0.0316(14) Uani d . . . 1.0 . .
C C29 0.4299(3) 0.1849(7) 0.40604(19) 0.0370(16) Uani d . . . 1.0 . .
H H29 0.43482 0.26489 0.419895 0.044 Uiso calc U . R 1.0 . .
C C30 0.4550(3) 0.0734(7) 0.42078(18) 0.0349(15) Uani d . . . 1.0 . .
H H30 0.477342 0.076992 0.444789 0.042 Uiso calc U . R 1.0 . .
C C31 0.4476(3) -0.0424(7) 0.40068(19) 0.0366(16) Uani d . . . 1.0 . .
H H31 0.464517 -0.118742 0.411145 0.044 Uiso calc U . R 1.0 . .
C C32 0.4157(3) -0.0486(6) 0.36521(19) 0.0336(15) Uani d . . . 1.0 . .
H H32 0.411127 -0.128672 0.351366 0.04 Uiso calc U . R 1.0 . .
C C33 0.3906(3) 0.0622(7) 0.35005(17) 0.0310(14) Uani d . . . 1.0 . .
C C34 0.3086(3) -0.0123(7) 0.3107(2) 0.0386(16) Uani d . . . 1.0 . .
H H34 0.295664 -0.068632 0.33053 0.046 Uiso calc U . R 1.0 . .
C C35 0.2827(3) 0.0129(7) 0.27432(19) 0.0389(16) Uani d . . . 1.0 . .
H H35 0.249325 -0.022463 0.264474 0.047 Uiso calc U . R 1.0 . .
C C36 0.3151(3) 0.1021(7) 0.25409(18) 0.0336(15) Uani d . . . 1.0 . .
C C37 0.3123(3) 0.1681(7) 0.21766(19) 0.0385(16) Uani d . . . 1.0 . .
H H37 0.282148 0.158284 0.199233 0.046 Uiso calc U . R 1.0 . .
C C38 0.3551(3) 0.2498(7) 0.20874(19) 0.0380(16) Uani d . . . 1.0 . .
H H38 0.354239 0.296251 0.184073 0.046 Uiso calc U . R 1.0 . .
C C39 0.3983(3) 0.2621(7) 0.23583(17) 0.0339(15) Uani d . . . 1.0 . .
H H39 0.426192 0.319342 0.228988 0.041 Uiso calc U . R 1.0 . .
C C40 0.3619(3) 0.1248(7) 0.27945(18) 0.0321(14) Uani d . . . 1.0 . .
C C41 0.2603(3) 0.3400(7) 0.11964(18) 0.0359(16) Uani d . . . 1.0 . .
H H41 0.241642 0.269855 0.106734 0.043 Uiso calc U . R 1.0 . .
C C42 0.3082(3) 0.3792(7) 0.1042(2) 0.0425(17) Uani d . . . 1.0 . .
H H42 0.320885 0.336838 0.081266 0.051 Uiso calc U . R 1.0 . .
C C43 0.3377(3) 0.4792(7) 0.12204(19) 0.0377(16) Uani d . . . 1.0 . .
H H43 0.370552 0.507318 0.111814 0.045 Uiso calc U . R 1.0 . .
C C44 0.3168(3) 0.5369(7) 0.1559(2) 0.0373(16) Uani d . . . 1.0 . .
C C45 0.3356(3) 0.6343(7) 0.1841(2) 0.0444(18) Uani d . . . 1.0 . .
H H45 0.367715 0.683424 0.183192 0.053 Uiso calc U . R 1.0 . .
C C46 0.2981(3) 0.6423(7) 0.2124(2) 0.0433(17) Uani d . . . 1.0 . .
H H46 0.300461 0.698557 0.234992 0.052 Uiso calc U . R 1.0 . .
C C47 0.2681(3) 0.4897(7) 0.16904(19) 0.0366(16) Uani d . . . 1.0 . .
C C48 0.2181(3) 0.5169(7) 0.23236(19) 0.0358(15) Uani d . . . 1.0 . .
C C49 0.2336(3) 0.4258(8) 0.2610(2) 0.0449(18) Uani d . . . 1.0 . .
H H49 0.267776 0.385361 0.260234 0.054 Uiso calc U . R 1.0 . .
C C50 0.1994(3) 0.3932(8) 0.2908(2) 0.049(2) Uani d . . . 1.0 . .
H H50 0.209404 0.328076 0.309983 0.059 Uiso calc U . R 1.0 . .
C C51 0.1510(4) 0.4557(9) 0.2925(2) 0.055(2) Uani d . . . 1.0 . .
H H51 0.128428 0.43699 0.31385 0.067 Uiso calc U . R 1.0 . .
C C52 0.1350(3) 0.5445(8) 0.2639(2) 0.0487(19) Uani d . . . 1.0 . .
H H52 0.101093 0.58578 0.264953 0.058 Uiso calc U . R 1.0 . .
C C53 0.1689(3) 0.5741(7) 0.2333(2) 0.0404(17) Uani d . . . 1.0 . .
C C54 0.1473(3) 0.8024(8) 0.2134(3) 0.054(2) Uani d . . . 1.0 . .
H H54 0.155822 0.838981 0.239169 0.065 Uiso calc U . R 1.0 . .
C C55 0.1287(3) 0.8713(8) 0.1810(3) 0.056(2) Uani d . . . 1.0 . .
H H55 0.12274 0.962235 0.17972 0.067 Uiso calc U . R 1.0 . .
C C56 0.1196(3) 0.7783(8) 0.1488(2) 0.0450(18) Uani d . . . 1.0 . .
C C57 0.1008(3) 0.7865(8) 0.1089(2) 0.0472(19) Uani d . . . 1.0 . .
C C58 0.0991(3) 0.6696(8) 0.0876(2) 0.0488(19) Uani d . . . 1.0 . .
H H58 0.087084 0.670186 0.060013 0.059 Uiso calc U . R 1.0 . .
C C59 0.1142(3) 0.5552(7) 0.1051(2) 0.0436(17) Uani d . . . 1.0 . .
H H59 0.111896 0.478838 0.089154 0.052 Uiso calc U . R 1.0 . .
C C60 0.1358(3) 0.6569(7) 0.1647(2) 0.0404(17) Uani d . . . 1.0 . .
C C61 0.6417(3) 0.4288(7) 0.54805(18) 0.0358(15) Uani d . . . 1.0 . .
H H61 0.649903 0.500146 0.565363 0.043 Uiso calc U . R 1.0 . .
C C62 0.6489(3) 0.3047(7) 0.56318(19) 0.0372(16) Uani d . . . 1.0 . .
H H62 0.661699 0.293076 0.590344 0.045 Uiso calc U . R 1.0 . .
C C63 0.6375(3) 0.1954(7) 0.5388(2) 0.0371(15) Uani d . . . 1.0 . .
H H63 0.642471 0.109685 0.548775 0.045 Uiso calc U . R 1.0 . .
C C64 0.6187(3) 0.2199(7) 0.49934(18) 0.0333(15) Uani d . . . 1.0 . .
C C65 0.6013(3) 0.1417(7) 0.46533(19) 0.0366(15) Uani d . . . 1.0 . .
H H65 0.600577 0.049735 0.464295 0.044 Uiso calc U . R 1.0 . .
C C66 0.5861(3) 0.2236(7) 0.4351(2) 0.0393(16) Uani d . . . 1.0 . .
H H66 0.572669 0.197455 0.409108 0.047 Uiso calc U . R 1.0 . .
C C67 0.6117(3) 0.3488(6) 0.48716(18) 0.0312(14) Uani d . . . 1.0 . .
C C68 0.5703(3) 0.4622(7) 0.42674(17) 0.0328(15) Uani d . . . 1.0 . .
C C69 0.5172(3) 0.4944(7) 0.43137(19) 0.0357(15) Uani d . . . 1.0 . .
H H69 0.49693 0.449511 0.450301 0.043 Uiso calc U . R 1.0 . .
C C70 0.4939(3) 0.5925(7) 0.4082(2) 0.0393(16) Uani d . . . 1.0 . .
H H70 0.457569 0.615256 0.411633 0.047 Uiso calc U . R 1.0 . .
C C71 0.5227(3) 0.6593(7) 0.37971(19) 0.0401(17) Uani d . . . 1.0 . .
H H71 0.505948 0.725392 0.363637 0.048 Uiso calc U . R 1.0 . .
C C72 0.5758(3) 0.6274(7) 0.37540(18) 0.0380(16) Uani d . . . 1.0 . .
H H72 0.595856 0.672012 0.356251 0.046 Uiso calc U . R 1.0 . .
C C73 0.6005(3) 0.5292(6) 0.39922(17) 0.0314(14) Uani d . . . 1.0 . .
C C74 0.6738(3) 0.4428(7) 0.35879(19) 0.0394(17) Uani d . . . 1.0 . .
H H74 0.651692 0.415362 0.336234 0.047 Uiso calc U . R 1.0 . .
C C75 0.7281(3) 0.4340(8) 0.3620(2) 0.0459(18) Uani d . . . 1.0 . .
H H75 0.75026 0.397341 0.342689 0.055 Uiso calc U . R 1.0 . .
C C76 0.7459(3) 0.4896(7) 0.3995(2) 0.0370(16) Uani d . . . 1.0 . .
C C77 0.7943(3) 0.5111(7) 0.4197(2) 0.0465(18) Uani d . . . 1.0 . .
H H77 0.826776 0.4848 0.408409 0.056 Uiso calc U . R 1.0 . .
C C78 0.7953(3) 0.5720(7) 0.4570(2) 0.0439(18) Uani d . . . 1.0 . .
H H78 0.828433 0.589193 0.471461 0.053 Uiso calc U . R 1.0 . .
C C79 0.7473(3) 0.6069(7) 0.4727(2) 0.0393(16) Uani d . . . 1.0 . .
H H79 0.748873 0.648186 0.498226 0.047 Uiso calc U . R 1.0 . .
C C80 0.6991(3) 0.5262(7) 0.41863(19) 0.0343(15) Uani d . . . 1.0 . .
C C81 -0.0248(5) 0.7365(14) 0.2356(4) 0.113(5) Uani d . . . 1.0 . .
H H81A -0.055391 0.776659 0.21997 0.135 Uiso calc U P R 0.614(19) A 1
H H81B -0.040116 0.676416 0.25516 0.135 Uiso calc U P R 0.614(19) A 1
H H81C -0.060948 0.6971 0.236501 0.135 Uiso calc U P R 0.386(19) A 2
H H81D -0.029907 0.82925 0.228754 0.135 Uiso calc U P R 0.386(19) A 2
Cl Cl1 0.0101(5) 0.6486(19) 0.2039(5) 0.207(8) Uani d U P . 0.614(19) A 1
Cl Cl2 0.0073(4) 0.8526(13) 0.2613(3) 0.143(5) Uani d U P . 0.614(19) A 1
Cl Cl1A 0.0077(7) 0.6646(17) 0.1982(3) 0.107(6) Uani d U P . 0.386(19) A 2
Cl Cl2A 0.0068(8) 0.726(4) 0.2837(7) 0.225(16) Uani d U P . 0.386(19) 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Co1 O4 . . 121.8(2) ?
O1 Co1 N1 . . 135.7(2) ?
O4 Co1 N1 . . 92.0(2) ?
O1 Co1 N4 . . 109.3(2) ?
O4 Co1 N4 . . 103.4(2) ?
N1 Co1 N4 . . 86.7(2) ?
O1 Co1 O2 . . 59.49(18) ?
O4 Co1 O2 . . 89.83(19) ?
N1 Co1 O2 . . 96.6(2) ?
N4 Co1 O2 . . 166.2(2) ?
O1 Co1 O5 . . 77.6(2) ?
O4 Co1 O5 . . 56.5(2) ?
N1 Co1 O5 . . 145.7(2) ?
N4 Co1 O5 . . 88.1(2) ?
O2 Co1 O5 . . 96.4(2) ?
O10 Co2 O7 . . 110.62(19) ?
O10 Co2 N7 . . 121.20(19) ?
O7 Co2 N7 . . 107.2(2) ?
O10 Co2 N10 . . 130.8(2) ?
O7 Co2 N10 . . 96.23(19) ?
N7 Co2 N10 . . 86.1(2) ?
O10 Co2 O11 . . 59.01(17) ?
O7 Co2 O11 . . 82.05(19) ?
N7 Co2 O11 . . 168.7(2) ?
N10 Co2 O11 . . 86.5(2) ?
O10 Co2 O8 . . 78.27(19) ?
O7 Co2 O8 . . 57.60(18) ?
N7 Co2 O8 . . 86.2(2) ?
N10 Co2 O8 . . 148.7(2) ?
O11 Co2 O8 . . 104.48(19) ?
O16 Co3 O13 . . 119.9(2) ?
O16 Co3 N13 . . 125.4(2) ?
O13 Co3 N13 . . 96.5(2) ?
O16 Co3 N16 . . 113.9(2) ?
O13 Co3 N16 . . 100.9(2) ?
N13 Co3 N16 . . 95.1(2) ?
O16 Co3 O17 . . 59.7(2) ?
O13 Co3 O17 . . 84.4(2) ?
N13 Co3 O17 . . 88.1(2) ?
N16 Co3 O17 . . 173.4(2) ?
O22 Co4 O19 . . 109.6(2) ?
O22 Co4 N22 . . 105.1(2) ?
O19 Co4 N22 . . 111.5(2) ?
O22 Co4 N19 . . 96.4(2) ?
O19 Co4 N19 . . 137.0(2) ?
N22 Co4 N19 . . 92.9(2) ?
O22 Co4 O20 . . 87.06(18) ?
O19 Co4 O20 . . 60.03(17) ?
N22 Co4 O20 . . 167.41(19) ?
N19 Co4 O20 . . 88.86(19) ?
N5 O1 Co1 . . 97.6(4) ?
N5 O2 Co1 . . 87.1(4) ?
N6 O4 Co1 . . 101.4(4) ?
N6 O5 Co1 . . 86.9(4) ?
N11 O7 Co2 . . 100.3(4) ?
N11 O8 Co2 . . 85.8(4) ?
N12 O10 Co2 . . 98.3(4) ?
N12 O11 Co2 . . 87.9(4) ?
N17 O13 Co3 . . 109.0(4) ?
N18 O16 Co3 . . 98.5(4) ?
N18 O17 Co3 . . 86.7(4) ?
N23 O19 Co4 . . 97.5(4) ?
N23 O20 Co4 . . 87.7(4) ?
N24 O22 Co4 . . 110.9(4) ?
C7 N1 C1 . . 114.4(6) ?
C7 N1 Co1 . . 123.5(5) ?
C1 N1 Co1 . . 118.1(5) ?
C7 N2 C6 . . 108.1(6) ?
C7 N2 C8 . . 127.5(6) ?
C6 N2 C8 . . 124.1(6) ?
C20 N3 C14 . . 109.2(6) ?
C20 N3 C13 . . 127.5(6) ?
C14 N3 C13 . . 123.2(6) ?
C20 N4 C19 . . 114.4(6) ?
C20 N4 Co1 . . 131.1(5) ?
C19 N4 Co1 . . 113.9(5) ?
O3 N5 O2 . . 122.0(6) ?
O3 N5 O1 . . 122.3(6) ?
O2 N5 O1 . . 115.8(5) ?
O6 N6 O5 . . 124.0(7) ?
O6 N6 O4 . . 120.8(7) ?
O5 N6 O4 . . 115.2(7) ?
C27 N7 C21 . . 115.0(6) ?
C27 N7 Co2 . . 120.3(5) ?
C21 N7 Co2 . . 120.0(4) ?
C27 N8 C26 . . 106.5(6) ?
C27 N8 C28 . . 127.7(5) ?
C26 N8 C28 . . 124.5(5) ?
C40 N9 C34 . . 108.1(5) ?
C40 N9 C33 . . 126.5(5) ?
C34 N9 C33 . . 125.2(5) ?
C40 N10 C39 . . 113.4(6) ?
C40 N10 Co2 . . 131.3(4) ?
C39 N10 Co2 . . 115.2(5) ?
O9 N11 O8 . . 123.4(6) ?
O9 N11 O7 . . 120.5(6) ?
O8 N11 O7 . . 116.0(6) ?
O12 N12 O11 . . 123.7(6) ?
O12 N12 O10 . . 121.6(6) ?
O11 N12 O10 . . 114.7(6) ?
C47 N13 C41 . . 113.2(6) ?
C47 N13 Co3 . . 126.5(5) ?
C41 N13 Co3 . . 118.5(5) ?
C47 N14 C46 . . 107.0(6) ?
C47 N14 C48 . . 126.4(6) ?
C46 N14 C48 . . 123.6(6) ?
C60 N15 C54 . . 106.5(7) ?
C60 N15 C53 . . 129.0(6) ?
C54 N15 C53 . . 124.4(7) ?
C60 N16 C59 . . 114.9(6) ?
C60 N16 Co3 . . 130.2(5) ?
C59 N16 Co3 . . 114.5(5) ?
O15 N17 O14 . . 124.7(7) ?
O15 N17 O13 . . 120.2(6) ?
O14 N17 O13 . . 115.1(6) ?
O18 N18 O17 . . 124.1(7) ?
O18 N18 O16 . . 120.9(7) ?
O17 N18 O16 . . 115.0(6) ?
C67 N19 C61 . . 115.4(6) ?
C67 N19 Co4 . . 124.6(4) ?
C61 N19 Co4 . . 118.4(4) ?
C67 N20 C66 . . 106.4(5) ?
C67 N20 C68 . . 126.7(6) ?
C66 N20 C68 . . 124.5(5) ?
C80 N21 C74 . . 107.4(6) ?
C80 N21 C73 . . 128.6(5) ?
C74 N21 C73 . . 123.8(6) ?
C80 N22 C79 . . 113.9(6) ?
C80 N22 Co4 . . 129.8(5) ?
C79 N22 Co4 . . 116.1(4) ?
O21 N23 O20 . . 124.4(6) ?
O21 N23 O19 . . 120.9(6) ?
O20 N23 O19 . . 114.6(6) ?
O24 N24 O23 . . 123.2(6) ?
O24 N24 O22 . . 120.3(6) ?
O23 N24 O22 . . 116.6(6) ?
N1 C1 C2 . . 123.8(7) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C3 C2 C1 . . 120.0(7) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 118.5(6) ?
C2 C3 H3 . . 120.8 ?
C4 C3 H3 . . 120.8 ?
C3 C4 C7 . . 116.7(7) ?
C3 C4 C5 . . 136.4(7) ?
C7 C4 C5 . . 106.9(6) ?
C6 C5 C4 . . 106.9(6) ?
C6 C5 H5 . . 126.5 ?
C4 C5 H5 . . 126.5 ?
C5 C6 N2 . . 110.3(7) ?
C5 C6 H6 . . 124.9 ?
N2 C6 H6 . . 124.9 ?
N1 C7 N2 . . 125.7(6) ?
N1 C7 C4 . . 126.5(7) ?
N2 C7 C4 . . 107.8(6) ?
C9 C8 C13 . . 118.8(6) ?
C9 C8 N2 . . 121.0(7) ?
C13 C8 N2 . . 120.0(6) ?
C10 C9 C8 . . 119.9(7) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C9 C10 C11 . . 121.3(7) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C10 C11 C12 . . 120.0(7) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C13 C12 C11 . . 119.1(7) ?
C13 C12 H12 . . 120.5 ?
C11 C12 H12 . . 120.5 ?
C12 C13 C8 . . 120.8(7) ?
C12 C13 N3 . . 119.7(7) ?
C8 C13 N3 . . 119.5(6) ?
C15 C14 N3 . . 109.3(7) ?
C15 C14 H14 . . 125.4 ?
N3 C14 H14 . . 125.4 ?
C14 C15 C16 . . 106.9(7) ?
C14 C15 H15 . . 126.6 ?
C16 C15 H15 . . 126.6 ?
C17 C16 C15 . . 134.8(7) ?
C17 C16 C20 . . 117.5(7) ?
C15 C16 C20 . . 107.7(7) ?
C18 C17 C16 . . 117.1(7) ?
C18 C17 H17 . . 121.5 ?
C16 C17 H17 . . 121.5 ?
C17 C18 C19 . . 121.8(7) ?
C17 C18 H18 . . 119.1 ?
C19 C18 H18 . . 119.1 ?
N4 C19 C18 . . 123.2(8) ?
N4 C19 H19 . . 118.4 ?
C18 C19 H19 . . 118.4 ?
N4 C20 N3 . . 127.2(6) ?
N4 C20 C16 . . 125.9(7) ?
N3 C20 C16 . . 106.9(7) ?
N7 C21 C22 . . 123.8(7) ?
N7 C21 H21 . . 118.1 ?
C22 C21 H21 . . 118.1 ?
C23 C22 C21 . . 120.3(7) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C22 C23 C24 . . 118.2(7) ?
C22 C23 H23 . . 120.9 ?
C24 C23 H23 . . 120.9 ?
C23 C24 C27 . . 117.5(6) ?
C23 C24 C25 . . 137.0(7) ?
C27 C24 C25 . . 105.5(6) ?
C26 C25 C24 . . 107.1(6) ?
C26 C25 H25 . . 126.5 ?
C24 C25 H25 . . 126.5 ?
C25 C26 N8 . . 111.4(6) ?
C25 C26 H26 . . 124.3 ?
N8 C26 H26 . . 124.3 ?
N7 C27 N8 . . 125.2(6) ?
N7 C27 C24 . . 125.2(7) ?
N8 C27 C24 . . 109.5(6) ?
C33 C28 C29 . . 120.3(6) ?
C33 C28 N8 . . 120.9(6) ?
C29 C28 N8 . . 118.6(6) ?
C30 C29 C28 . . 119.4(6) ?
C30 C29 H29 . . 120.3 ?
C28 C29 H29 . . 120.3 ?
C31 C30 C29 . . 120.1(6) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C30 C31 C32 . . 120.5(7) ?
C30 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
C33 C32 C31 . . 119.9(6) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C28 . . 119.6(6) ?
C32 C33 N9 . . 120.3(6) ?
C28 C33 N9 . . 120.1(6) ?
C35 C34 N9 . . 110.5(6) ?
C35 C34 H34 . . 124.8 ?
N9 C34 H34 . . 124.8 ?
C34 C35 C36 . . 106.8(6) ?
C34 C35 H35 . . 126.6 ?
C36 C35 H35 . . 126.6 ?
C37 C36 C35 . . 136.8(6) ?
C37 C36 C40 . . 116.0(6) ?
C35 C36 C40 . . 107.2(6) ?
C36 C37 C38 . . 118.4(6) ?
C36 C37 H37 . . 120.8 ?
C38 C37 H37 . . 120.8 ?
C39 C38 C37 . . 119.7(6) ?
C39 C38 H38 . . 120.2 ?
C37 C38 H38 . . 120.2 ?
N10 C39 C38 . . 125.4(7) ?
N10 C39 H39 . . 117.3 ?
C38 C39 H39 . . 117.3 ?
N10 C40 N9 . . 125.5(6) ?
N10 C40 C36 . . 127.1(6) ?
N9 C40 C36 . . 107.4(6) ?
N13 C41 C42 . . 124.6(7) ?
N13 C41 H41 . . 117.7 ?
C42 C41 H41 . . 117.7 ?
C43 C42 C41 . . 120.6(7) ?
C43 C42 H42 . . 119.7 ?
C41 C42 H42 . . 119.7 ?
C42 C43 C44 . . 116.7(7) ?
C42 C43 H43 . . 121.6 ?
C44 C43 H43 . . 121.6 ?
C47 C44 C43 . . 118.1(6) ?
C47 C44 C45 . . 107.2(6) ?
C43 C44 C45 . . 134.5(7) ?
C46 C45 C44 . . 106.4(7) ?
C46 C45 H45 . . 126.8 ?
C44 C45 H45 . . 126.8 ?
C45 C46 N14 . . 110.7(6) ?
C45 C46 H46 . . 124.7 ?
N14 C46 H46 . . 124.7 ?
N13 C47 N14 . . 124.6(6) ?
N13 C47 C44 . . 126.7(6) ?
N14 C47 C44 . . 108.7(6) ?
C53 C48 C49 . . 119.9(7) ?
C53 C48 N14 . . 121.0(6) ?
C49 C48 N14 . . 118.9(6) ?
C48 C49 C50 . . 120.0(8) ?
C48 C49 H49 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C51 C50 C49 . . 119.5(8) ?
C51 C50 H50 . . 120.3 ?
C49 C50 H50 . . 120.3 ?
C52 C51 C50 . . 120.8(8) ?
C52 C51 H51 . . 119.6 ?
C50 C51 H51 . . 119.6 ?
C51 C52 C53 . . 119.5(8) ?
C51 C52 H52 . . 120.3 ?
C53 C52 H52 . . 120.3 ?
C48 C53 C52 . . 120.2(7) ?
C48 C53 N15 . . 120.9(6) ?
C52 C53 N15 . . 118.7(7) ?
C55 C54 N15 . . 111.9(8) ?
C55 C54 H54 . . 124.1 ?
N15 C54 H54 . . 124.1 ?
C54 C55 C56 . . 105.9(8) ?
C54 C55 H55 . . 127.0 ?
C56 C55 H55 . . 127.0 ?
C57 C56 C60 . . 119.1(7) ?
C57 C56 C55 . . 134.4(8) ?
C60 C56 C55 . . 106.4(7) ?
C56 C57 C58 . . 115.7(7) ?
C59 C58 C57 . . 122.0(7) ?
C59 C58 H58 . . 119.0 ?
C57 C58 H58 . . 119.0 ?
N16 C59 C58 . . 123.6(7) ?
N16 C59 H59 . . 118.2 ?
C58 C59 H59 . . 118.2 ?
N16 C60 N15 . . 126.0(7) ?
N16 C60 C56 . . 124.6(7) ?
N15 C60 C56 . . 109.3(6) ?
N19 C61 C62 . . 123.1(6) ?
N19 C61 H61 . . 118.4 ?
C62 C61 H61 . . 118.4 ?
C61 C62 C63 . . 120.9(6) ?
C61 C62 H62 . . 119.6 ?
C63 C62 H62 . . 119.6 ?
C64 C63 C62 . . 116.4(7) ?
C64 C63 H63 . . 121.8 ?
C62 C63 H63 . . 121.8 ?
C63 C64 C67 . . 118.4(6) ?
C63 C64 C65 . . 135.5(7) ?
C67 C64 C65 . . 106.1(6) ?
C66 C65 C64 . . 107.2(6) ?
C66 C65 H65 . . 126.4 ?
C64 C65 H65 . . 126.4 ?
C65 C66 N20 . . 110.4(6) ?
C65 C66 H66 . . 124.8 ?
N20 C66 H66 . . 124.8 ?
N19 C67 N20 . . 124.4(6) ?
N19 C67 C64 . . 125.8(6) ?
N20 C67 C64 . . 109.8(6) ?
C69 C68 C73 . . 120.4(6) ?
C69 C68 N20 . . 119.7(6) ?
C73 C68 N20 . . 119.7(6) ?
C70 C69 C68 . . 119.4(6) ?
C70 C69 H69 . . 120.3 ?
C68 C69 H69 . . 120.3 ?
C69 C70 C71 . . 121.5(7) ?
C69 C70 H70 . . 119.2 ?
C71 C70 H70 . . 119.2 ?
C72 C71 C70 . . 118.9(7) ?
C72 C71 H71 . . 120.5 ?
C70 C71 H71 . . 120.5 ?
C71 C72 C73 . . 120.4(6) ?
C71 C72 H72 . . 119.8 ?
C73 C72 H72 . . 119.8 ?
C68 C73 C72 . . 119.4(6) ?
C68 C73 N21 . . 121.7(6) ?
C72 C73 N21 . . 118.9(6) ?
C75 C74 N21 . . 109.5(6) ?
C75 C74 H74 . . 125.3 ?
N21 C74 H74 . . 125.3 ?
C74 C75 C76 . . 107.9(6) ?
C74 C75 H75 . . 126.1 ?
C76 C75 H75 . . 126.1 ?
C77 C76 C80 . . 117.8(6) ?
C77 C76 C75 . . 136.2(7) ?
C80 C76 C75 . . 106.0(6) ?
C76 C77 C78 . . 118.9(7) ?
C76 C77 H77 . . 120.5 ?
C78 C77 H77 . . 120.5 ?
C79 C78 C77 . . 118.8(7) ?
C79 C78 H78 . . 120.6 ?
C77 C78 H78 . . 120.6 ?
N22 C79 C78 . . 125.0(7) ?
N22 C79 H79 . . 117.5 ?
C78 C79 H79 . . 117.5 ?
N22 C80 N21 . . 125.2(6) ?
N22 C80 C76 . . 125.4(6) ?
N21 C80 C76 . . 109.2(6) ?
Cl2 C81 Cl1 . . 117.7(10) ?
Cl1A C81 Cl2A . . 115.9(11) ?
Cl2 C81 H81A . . 107.9 ?
Cl1 C81 H81A . . 107.9 ?
Cl2 C81 H81B . . 107.9 ?
Cl1 C81 H81B . . 107.9 ?
H81A C81 H81B . . 107.2 ?
Cl1A C81 H81C . . 108.3 ?
Cl2A C81 H81C . . 108.3 ?
Cl1A C81 H81D . . 108.3 ?
Cl2A C81 H81D . . 108.3 ?
H81C C81 H81D . . 107.4 ?
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 O1 . 2.038(5) ?
Co1 O4 . 2.072(5) ?
Co1 N1 . 2.088(6) ?
Co1 N4 . 2.124(6) ?
Co1 O2 . 2.273(5) ?
Co1 O5 . 2.378(6) ?
Co2 O10 . 2.038(5) ?
Co2 O7 . 2.057(5) ?
Co2 N7 . 2.093(6) ?
Co2 N10 . 2.102(5) ?
Co2 O11 . 2.284(5) ?
Co2 O8 . 2.381(5) ?
Co3 O16 . 2.007(5) ?
Co3 O13 . 2.038(5) ?
Co3 N13 . 2.056(6) ?
Co3 N16 . 2.079(6) ?
Co3 O17 . 2.282(5) ?
Co4 O22 . 2.016(5) ?
Co4 O19 . 2.028(5) ?
Co4 N22 . 2.078(6) ?
Co4 N19 . 2.081(6) ?
Co4 O20 . 2.259(5) ?
O1 N5 . 1.275(7) ?
O2 N5 . 1.262(7) ?
O3 N5 . 1.244(7) ?
O4 N6 . 1.258(8) ?
O5 N6 . 1.258(8) ?
O6 N6 . 1.239(8) ?
O7 N11 . 1.283(7) ?
O8 N11 . 1.259(7) ?
O9 N11 . 1.233(7) ?
O10 N12 . 1.288(7) ?
O11 N12 . 1.252(7) ?
O12 N12 . 1.234(7) ?
O13 N17 . 1.284(8) ?
O14 N17 . 1.257(8) ?
O15 N17 . 1.222(8) ?
O16 N18 . 1.289(8) ?
O17 N18 . 1.258(8) ?
O18 N18 . 1.228(7) ?
O19 N23 . 1.295(7) ?
O20 N23 . 1.264(7) ?
O21 N23 . 1.219(7) ?
O22 N24 . 1.297(7) ?
O23 N24 . 1.248(7) ?
O24 N24 . 1.227(7) ?
N1 C7 . 1.330(9) ?
N1 C1 . 1.362(9) ?
N2 C7 . 1.377(9) ?
N2 C6 . 1.390(9) ?
N2 C8 . 1.424(8) ?
N3 C20 . 1.362(9) ?
N3 C14 . 1.399(9) ?
N3 C13 . 1.435(8) ?
N4 C20 . 1.330(9) ?
N4 C19 . 1.365(9) ?
N7 C27 . 1.344(8) ?
N7 C21 . 1.346(8) ?
N8 C27 . 1.370(8) ?
N8 C26 . 1.392(8) ?
N8 C28 . 1.427(8) ?
N9 C40 . 1.381(8) ?
N9 C34 . 1.382(8) ?
N9 C33 . 1.423(7) ?
N10 C40 . 1.348(8) ?
N10 C39 . 1.348(8) ?
N13 C47 . 1.340(8) ?
N13 C41 . 1.363(8) ?
N14 C47 . 1.387(8) ?
N14 C46 . 1.396(9) ?
N14 C48 . 1.439(8) ?
N15 C60 . 1.377(9) ?
N15 C54 . 1.392(10) ?
N15 C53 . 1.431(9) ?
N16 C60 . 1.349(8) ?
N16 C59 . 1.358(8) ?
N19 C67 . 1.340(8) ?
N19 C61 . 1.355(8) ?
N20 C67 . 1.374(8) ?
N20 C66 . 1.406(8) ?
N20 C68 . 1.425(8) ?
N21 C80 . 1.362(8) ?
N21 C74 . 1.405(8) ?
N21 C73 . 1.422(8) ?
N22 C80 . 1.347(8) ?
N22 C79 . 1.360(9) ?
C1 C2 . 1.392(9) ?
C1 H1 . 0.95 ?
C2 C3 . 1.381(10) ?
C2 H2 . 0.95 ?
C3 C4 . 1.388(10) ?
C3 H3 . 0.95 ?
C4 C7 . 1.421(9) ?
C4 C5 . 1.430(10) ?
C5 C6 . 1.361(10) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C8 C9 . 1.395(9) ?
C8 C13 . 1.397(10) ?
C9 C10 . 1.368(10) ?
C9 H9 . 0.95 ?
C10 C11 . 1.371(11) ?
C10 H10 . 0.95 ?
C11 C12 . 1.392(10) ?
C11 H11 . 0.95 ?
C12 C13 . 1.385(9) ?
C12 H12 . 0.95 ?
C14 C15 . 1.363(10) ?
C14 H14 . 0.95 ?
C15 C16 . 1.422(10) ?
C15 H15 . 0.95 ?
C16 C17 . 1.391(10) ?
C16 C20 . 1.424(9) ?
C17 C18 . 1.366(11) ?
C17 H17 . 0.95 ?
C18 C19 . 1.381(10) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C21 C22 . 1.381(10) ?
C21 H21 . 0.95 ?
C22 C23 . 1.376(9) ?
C22 H22 . 0.95 ?
C23 C24 . 1.381(9) ?
C23 H23 . 0.95 ?
C24 C27 . 1.409(9) ?
C24 C25 . 1.444(9) ?
C25 C26 . 1.336(10) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C28 C33 . 1.389(9) ?
C28 C29 . 1.398(9) ?
C29 C30 . 1.387(9) ?
C29 H29 . 0.95 ?
C30 C31 . 1.378(9) ?
C30 H30 . 0.95 ?
C31 C32 . 1.390(9) ?
C31 H31 . 0.95 ?
C32 C33 . 1.385(9) ?
C32 H32 . 0.95 ?
C34 C35 . 1.366(9) ?
C34 H34 . 0.95 ?
C35 C36 . 1.420(9) ?
C35 H35 . 0.95 ?
C36 C37 . 1.390(9) ?
C36 C40 . 1.423(9) ?
C37 C38 . 1.405(10) ?
C37 H37 . 0.95 ?
C38 C39 . 1.372(9) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?
C41 C42 . 1.386(9) ?
C41 H41 . 0.95 ?
C42 C43 . 1.382(10) ?
C42 H42 . 0.95 ?
C43 C44 . 1.400(9) ?
C43 H43 . 0.95 ?
C44 C47 . 1.399(9) ?
C44 C45 . 1.437(10) ?
C45 C46 . 1.365(10) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C48 C53 . 1.364(10) ?
C48 C49 . 1.379(10) ?
C49 C50 . 1.386(10) ?
C49 H49 . 0.95 ?
C50 C51 . 1.372(11) ?
C50 H50 . 0.95 ?
C51 C52 . 1.365(11) ?
C51 H51 . 0.95 ?
C52 C53 . 1.394(10) ?
C52 H52 . 0.95 ?
C54 C55 . 1.353(11) ?
C54 H54 . 0.95 ?
C55 C56 . 1.448(11) ?
C55 H55 . 0.95 ?
C56 C57 . 1.388(10) ?
C56 C60 . 1.409(10) ?
C57 C58 . 1.399(11) ?
C58 C59 . 1.361(10) ?
C58 H58 . 0.95 ?
C59 H59 . 0.95 ?
C61 C62 . 1.385(9) ?
C61 H61 . 0.95 ?
C62 C63 . 1.408(10) ?
C62 H62 . 0.95 ?
C63 C64 . 1.396(9) ?
C63 H63 . 0.95 ?
C64 C67 . 1.399(9) ?
C64 C65 . 1.438(9) ?
C65 C66 . 1.353(9) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
C68 C69 . 1.382(9) ?
C68 C73 . 1.399(9) ?
C69 C70 . 1.382(9) ?
C69 H69 . 0.95 ?
C70 C71 . 1.400(10) ?
C70 H70 . 0.95 ?
C71 C72 . 1.380(10) ?
C71 H71 . 0.95 ?
C72 C73 . 1.408(9) ?
C72 H72 . 0.95 ?
C74 C75 . 1.356(10) ?
C74 H74 . 0.95 ?
C75 C76 . 1.424(9) ?
C75 H75 . 0.95 ?
C76 C77 . 1.367(10) ?
C76 C80 . 1.412(9) ?
C77 C78 . 1.392(10) ?
C77 H77 . 0.95 ?
C78 C79 . 1.379(10) ?
C78 H78 . 0.95 ?
C79 H79 . 0.95 ?
C81 Cl2 . 1.654(15) ?
C81 Cl1 . 1.672(18) ?
C81 Cl1A . 1.693(19) ?
C81 Cl2A . 1.75(2) ?
C81 H81A . 0.99 ?
C81 H81B . 0.99 ?
C81 H81C . 0.99 ?
C81 H81D . 0.99 ?
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
Co1 O2 N5 O3 . . . . -177.2(6) ?
Co1 O2 N5 O1 . . . . 1.8(5) ?
Co1 O1 N5 O3 . . . . 177.0(5) ?
Co1 O1 N5 O2 . . . . -2.0(6) ?
Co1 O5 N6 O6 . . . . 179.1(6) ?
Co1 O5 N6 O4 . . . . -1.1(6) ?
Co1 O4 N6 O6 . . . . -178.9(5) ?
Co1 O4 N6 O5 . . . . 1.3(7) ?
Co2 O8 N11 O9 . . . . -172.5(6) ?
Co2 O8 N11 O7 . . . . 4.9(5) ?
Co2 O7 N11 O9 . . . . 171.7(5) ?
Co2 O7 N11 O8 . . . . -5.8(6) ?
Co2 O11 N12 O12 . . . . -179.7(6) ?
Co2 O11 N12 O10 . . . . -1.6(5) ?
Co2 O10 N12 O12 . . . . 180.0(5) ?
Co2 O10 N12 O11 . . . . 1.8(6) ?
Co3 O13 N17 O15 . . . . -168.8(5) ?
Co3 O13 N17 O14 . . . . 11.9(7) ?
Co3 O17 N18 O18 . . . . -179.4(7) ?
Co3 O17 N18 O16 . . . . 1.8(5) ?
Co3 O16 N18 O18 . . . . 179.1(6) ?
Co3 O16 N18 O17 . . . . -2.1(6) ?
Co4 O20 N23 O21 . . . . -174.8(6) ?
Co4 O20 N23 O19 . . . . 3.2(5) ?
Co4 O19 N23 O21 . . . . 174.5(5) ?
Co4 O19 N23 O20 . . . . -3.5(6) ?
Co4 O22 N24 O24 . . . . 173.6(5) ?
Co4 O22 N24 O23 . . . . -6.2(7) ?
C7 N1 C1 C2 . . . . 2.1(10) ?
Co1 N1 C1 C2 . . . . -156.2(6) ?
N1 C1 C2 C3 . . . . 0.6(11) ?
C1 C2 C3 C4 . . . . -2.5(11) ?
C2 C3 C4 C7 . . . . 1.6(10) ?
C2 C3 C4 C5 . . . . 179.9(8) ?
C3 C4 C5 C6 . . . . 179.7(8) ?
C7 C4 C5 C6 . . . . -1.9(8) ?
C4 C5 C6 N2 . . . . 2.4(9) ?
C7 N2 C6 C5 . . . . -1.9(8) ?
C8 N2 C6 C5 . . . . -175.8(7) ?
C1 N1 C7 N2 . . . . 178.9(6) ?
Co1 N1 C7 N2 . . . . -24.1(9) ?
C1 N1 C7 C4 . . . . -3.1(10) ?
Co1 N1 C7 C4 . . . . 154.0(6) ?
C6 N2 C7 N1 . . . . 178.9(7) ?
C8 N2 C7 N1 . . . . -7.4(12) ?
C6 N2 C7 C4 . . . . 0.6(8) ?
C8 N2 C7 C4 . . . . 174.3(7) ?
C3 C4 C7 N1 . . . . 1.3(11) ?
C5 C4 C7 N1 . . . . -177.5(7) ?
C3 C4 C7 N2 . . . . 179.6(6) ?
C5 C4 C7 N2 . . . . 0.8(8) ?
C7 N2 C8 C9 . . . . -83.7(10) ?
C6 N2 C8 C9 . . . . 89.1(9) ?
C7 N2 C8 C13 . . . . 102.2(9) ?
C6 N2 C8 C13 . . . . -85.0(9) ?
C13 C8 C9 C10 . . . . 0.5(11) ?
N2 C8 C9 C10 . . . . -173.7(7) ?
C8 C9 C10 C11 . . . . 2.5(12) ?
C9 C10 C11 C12 . . . . -4.1(12) ?
C10 C11 C12 C13 . . . . 2.6(12) ?
C11 C12 C13 C8 . . . . 0.3(11) ?
C11 C12 C13 N3 . . . . 178.4(7) ?
C9 C8 C13 C12 . . . . -1.9(11) ?
N2 C8 C13 C12 . . . . 172.4(7) ?
C9 C8 C13 N3 . . . . -179.9(7) ?
N2 C8 C13 N3 . . . . -5.7(10) ?
C20 N3 C13 C12 . . . . 115.5(8) ?
C14 N3 C13 C12 . . . . -68.0(10) ?
C20 N3 C13 C8 . . . . -66.4(10) ?
C14 N3 C13 C8 . . . . 110.1(8) ?
C20 N3 C14 C15 . . . . 0.3(9) ?
C13 N3 C14 C15 . . . . -176.8(7) ?
N3 C14 C15 C16 . . . . 1.2(9) ?
C14 C15 C16 C17 . . . . -179.1(8) ?
C14 C15 C16 C20 . . . . -2.2(9) ?
C15 C16 C17 C18 . . . . 178.7(8) ?
C20 C16 C17 C18 . . . . 2.1(10) ?
C16 C17 C18 C19 . . . . -4.1(11) ?
C20 N4 C19 C18 . . . . -0.2(10) ?
Co1 N4 C19 C18 . . . . 172.3(6) ?
C17 C18 C19 N4 . . . . 3.3(12) ?
C19 N4 C20 N3 . . . . 179.4(7) ?
Co1 N4 C20 N3 . . . . 8.5(11) ?
C19 N4 C20 C16 . . . . -1.9(10) ?
Co1 N4 C20 C16 . . . . -172.8(5) ?
C14 N3 C20 N4 . . . . 177.3(7) ?
C13 N3 C20 N4 . . . . -5.9(12) ?
C14 N3 C20 C16 . . . . -1.6(8) ?
C13 N3 C20 C16 . . . . 175.2(6) ?
C17 C16 C20 N4 . . . . 0.9(11) ?
C15 C16 C20 N4 . . . . -176.6(7) ?
C17 C16 C20 N3 . . . . 179.9(6) ?
C15 C16 C20 N3 . . . . 2.4(8) ?
C27 N7 C21 C22 . . . . -0.8(9) ?
Co2 N7 C21 C22 . . . . 154.8(5) ?
N7 C21 C22 C23 . . . . -1.0(10) ?
C21 C22 C23 C24 . . . . 1.4(10) ?
C22 C23 C24 C27 . . . . 0.0(9) ?
C22 C23 C24 C25 . . . . -178.8(7) ?
C23 C24 C25 C26 . . . . 179.2(7) ?
C27 C24 C25 C26 . . . . 0.3(7) ?
C24 C25 C26 N8 . . . . -1.5(7) ?
C27 N8 C26 C25 . . . . 2.1(7) ?
C28 N8 C26 C25 . . . . 170.2(6) ?
C21 N7 C27 N8 . . . . 178.0(6) ?
Co2 N7 C27 N8 . . . . 22.4(8) ?
C21 N7 C27 C24 . . . . 2.4(9) ?
Co2 N7 C27 C24 . . . . -153.2(5) ?
C26 N8 C27 N7 . . . . -178.0(6) ?
C28 N8 C27 N7 . . . . 14.4(10) ?
C26 N8 C27 C24 . . . . -1.8(7) ?
C28 N8 C27 C24 . . . . -169.4(6) ?
C23 C24 C27 N7 . . . . -2.0(9) ?
C25 C24 C27 N7 . . . . 177.2(6) ?
C23 C24 C27 N8 . . . . -178.2(5) ?
C25 C24 C27 N8 . . . . 1.0(7) ?
C27 N8 C28 C33 . . . . -108.5(8) ?
C26 N8 C28 C33 . . . . 86.0(8) ?
C27 N8 C28 C29 . . . . 75.8(8) ?
C26 N8 C28 C29 . . . . -89.7(8) ?
C33 C28 C29 C30 . . . . -0.9(10) ?
N8 C28 C29 C30 . . . . 174.9(6) ?
C28 C29 C30 C31 . . . . -0.2(10) ?
C29 C30 C31 C32 . . . . 1.0(10) ?
C30 C31 C32 C33 . . . . -0.7(10) ?
C31 C32 C33 C28 . . . . -0.4(10) ?
C31 C32 C33 N9 . . . . -177.8(6) ?
C29 C28 C33 C32 . . . . 1.2(10) ?
N8 C28 C33 C32 . . . . -174.5(6) ?
C29 C28 C33 N9 . . . . 178.6(6) ?
N8 C28 C33 N9 . . . . 2.9(9) ?
C40 N9 C33 C32 . . . . -122.1(7) ?
C34 N9 C33 C32 . . . . 64.4(9) ?
C40 N9 C33 C28 . . . . 60.5(9) ?
C34 N9 C33 C28 . . . . -112.9(8) ?
C40 N9 C34 C35 . . . . -1.2(8) ?
C33 N9 C34 C35 . . . . 173.3(6) ?
N9 C34 C35 C36 . . . . -0.5(8) ?
C34 C35 C36 C37 . . . . -178.3(8) ?
C34 C35 C36 C40 . . . . 1.9(8) ?
C35 C36 C37 C38 . . . . -179.4(8) ?
C40 C36 C37 C38 . . . . 0.4(10) ?
C36 C37 C38 C39 . . . . 0.1(10) ?
C40 N10 C39 C38 . . . . -2.5(10) ?
Co2 N10 C39 C38 . . . . -179.8(6) ?
C37 C38 C39 N10 . . . . 1.1(11) ?
C39 N10 C40 N9 . . . . -176.5(6) ?
Co2 N10 C40 N9 . . . . 0.2(10) ?
C39 N10 C40 C36 . . . . 3.2(10) ?
Co2 N10 C40 C36 . . . . 179.9(5) ?
C34 N9 C40 N10 . . . . -177.9(7) ?
C33 N9 C40 N10 . . . . 7.7(11) ?
C34 N9 C40 C36 . . . . 2.3(8) ?
C33 N9 C40 C36 . . . . -172.1(6) ?
C37 C36 C40 N10 . . . . -2.2(11) ?
C35 C36 C40 N10 . . . . 177.6(7) ?
C37 C36 C40 N9 . . . . 177.5(6) ?
C35 C36 C40 N9 . . . . -2.6(8) ?
C47 N13 C41 C42 . . . . -2.5(10) ?
Co3 N13 C41 C42 . . . . 163.3(6) ?
N13 C41 C42 C43 . . . . 1.1(11) ?
C41 C42 C43 C44 . . . . 0.2(10) ?
C42 C43 C44 C47 . . . . 0.1(10) ?
C42 C43 C44 C45 . . . . 175.0(7) ?
C47 C44 C45 C46 . . . . -0.4(8) ?
C43 C44 C45 C46 . . . . -175.7(8) ?
C44 C45 C46 N14 . . . . -0.8(8) ?
C47 N14 C46 C45 . . . . 1.6(8) ?
C48 N14 C46 C45 . . . . 163.0(6) ?
C41 N13 C47 N14 . . . . -176.4(6) ?
Co3 N13 C47 N14 . . . . 19.1(10) ?
C41 N13 C47 C44 . . . . 2.8(10) ?
Co3 N13 C47 C44 . . . . -161.6(6) ?
C46 N14 C47 N13 . . . . 177.5(7) ?
C48 N14 C47 N13 . . . . 16.8(11) ?
C46 N14 C47 C44 . . . . -1.8(8) ?
C48 N14 C47 C44 . . . . -162.5(6) ?
C43 C44 C47 N13 . . . . -1.7(11) ?
C45 C44 C47 N13 . . . . -178.0(7) ?
C43 C44 C47 N14 . . . . 177.6(6) ?
C45 C44 C47 N14 . . . . 1.4(8) ?
C47 N14 C48 C53 . . . . -103.8(8) ?
C46 N14 C48 C53 . . . . 98.5(8) ?
C47 N14 C48 C49 . . . . 80.3(9) ?
C46 N14 C48 C49 . . . . -77.3(9) ?
C53 C48 C49 C50 . . . . -0.6(11) ?
N14 C48 C49 C50 . . . . 175.3(6) ?
C48 C49 C50 C51 . . . . -2.4(11) ?
C49 C50 C51 C52 . . . . 3.5(12) ?
C50 C51 C52 C53 . . . . -1.6(12) ?
C49 C48 C53 C52 . . . . 2.5(11) ?
N14 C48 C53 C52 . . . . -173.2(6) ?
C49 C48 C53 N15 . . . . 178.4(6) ?
N14 C48 C53 N15 . . . . 2.6(10) ?
C51 C52 C53 C48 . . . . -1.5(11) ?
C51 C52 C53 N15 . . . . -177.4(7) ?
C60 N15 C53 C48 . . . . 75.7(10) ?
C54 N15 C53 C48 . . . . -108.9(8) ?
C60 N15 C53 C52 . . . . -108.5(9) ?
C54 N15 C53 C52 . . . . 67.0(10) ?
C60 N15 C54 C55 . . . . -0.6(9) ?
C53 N15 C54 C55 . . . . -177.0(7) ?
N15 C54 C55 C56 . . . . 1.6(10) ?
C54 C55 C56 C57 . . . . 179.5(8) ?
C54 C55 C56 C60 . . . . -1.9(9) ?
C60 C56 C57 C58 . . . . 0.6(10) ?
C55 C56 C57 C58 . . . . 179.0(9) ?
C56 C57 C58 C59 . . . . 1.0(11) ?
C60 N16 C59 C58 . . . . -1.7(11) ?
Co3 N16 C59 C58 . . . . -175.0(6) ?
C57 C58 C59 N16 . . . . -0.5(12) ?
C59 N16 C60 N15 . . . . 179.4(7) ?
Co3 N16 C60 N15 . . . . -8.5(11) ?
C59 N16 C60 C56 . . . . 3.4(11) ?
Co3 N16 C60 C56 . . . . 175.4(5) ?
C54 N15 C60 N16 . . . . -177.2(7) ?
C53 N15 C60 N16 . . . . -1.1(12) ?
C54 N15 C60 C56 . . . . -0.6(8) ?
C53 N15 C60 C56 . . . . 175.5(7) ?
C57 C56 C60 N16 . . . . -3.0(11) ?
C55 C56 C60 N16 . . . . 178.2(7) ?
C57 C56 C60 N15 . . . . -179.6(6) ?
C55 C56 C60 N15 . . . . 1.6(9) ?
C67 N19 C61 C62 . . . . 1.3(10) ?
Co4 N19 C61 C62 . . . . -164.9(5) ?
N19 C61 C62 C63 . . . . 0.2(11) ?
C61 C62 C63 C64 . . . . -0.3(10) ?
C62 C63 C64 C67 . . . . -0.9(9) ?
C62 C63 C64 C65 . . . . -178.2(7) ?
C63 C64 C65 C66 . . . . 178.5(8) ?
C67 C64 C65 C66 . . . . 1.0(8) ?
C64 C65 C66 N20 . . . . 0.4(8) ?
C67 N20 C66 C65 . . . . -1.7(8) ?
C68 N20 C66 C65 . . . . -165.3(6) ?
C61 N19 C67 N20 . . . . -179.6(6) ?
Co4 N19 C67 N20 . . . . -14.4(9) ?
C61 N19 C67 C64 . . . . -2.8(10) ?
Co4 N19 C67 C64 . . . . 162.4(5) ?
C66 N20 C67 N19 . . . . 179.6(6) ?
C68 N20 C67 N19 . . . . -17.3(10) ?
C66 N20 C67 C64 . . . . 2.4(7) ?
C68 N20 C67 C64 . . . . 165.5(6) ?
C63 C64 C67 N19 . . . . 2.7(10) ?
C65 C64 C67 N19 . . . . -179.3(6) ?
C63 C64 C67 N20 . . . . 179.9(6) ?
C65 C64 C67 N20 . . . . -2.2(7) ?
C67 N20 C68 C69 . . . . -80.1(9) ?
C66 N20 C68 C69 . . . . 80.1(8) ?
C67 N20 C68 C73 . . . . 105.2(7) ?
C66 N20 C68 C73 . . . . -94.6(8) ?
C73 C68 C69 C70 . . . . 0.8(10) ?
N20 C68 C69 C70 . . . . -173.9(6) ?
C68 C69 C70 C71 . . . . 0.8(10) ?
C69 C70 C71 C72 . . . . -1.2(10) ?
C70 C71 C72 C73 . . . . 0.1(10) ?
C69 C68 C73 C72 . . . . -1.8(9) ?
N20 C68 C73 C72 . . . . 172.8(6) ?
C69 C68 C73 N21 . . . . 179.7(6) ?
N20 C68 C73 N21 . . . . -5.6(9) ?
C71 C72 C73 C68 . . . . 1.3(10) ?
C71 C72 C73 N21 . . . . 179.8(6) ?
C80 N21 C73 C68 . . . . -74.6(9) ?
C74 N21 C73 C68 . . . . 111.9(7) ?
C80 N21 C73 C72 . . . . 107.0(8) ?
C74 N21 C73 C72 . . . . -66.6(9) ?
C80 N21 C74 C75 . . . . 1.0(8) ?
C73 N21 C74 C75 . . . . 175.7(6) ?
N21 C74 C75 C76 . . . . -2.1(9) ?
C74 C75 C76 C77 . . . . -179.2(9) ?
C74 C75 C76 C80 . . . . 2.4(9) ?
C80 C76 C77 C78 . . . . -2.5(11) ?
C75 C76 C77 C78 . . . . 179.2(8) ?
C76 C77 C78 C79 . . . . 1.0(11) ?
C80 N22 C79 C78 . . . . 0.8(10) ?
Co4 N22 C79 C78 . . . . 176.3(6) ?
C77 C78 C79 N22 . . . . -0.1(11) ?
C79 N22 C80 N21 . . . . -177.9(6) ?
Co4 N22 C80 N21 . . . . 7.4(10) ?
C79 N22 C80 C76 . . . . -2.6(10) ?
Co4 N22 C80 C76 . . . . -177.3(5) ?
C74 N21 C80 N22 . . . . 176.4(7) ?
C73 N21 C80 N22 . . . . 2.1(11) ?
C74 N21 C80 C76 . . . . 0.5(8) ?
C73 N21 C80 C76 . . . . -173.9(6) ?
C77 C76 C80 N22 . . . . 3.5(11) ?
C75 C76 C80 N22 . . . . -177.7(7) ?
C77 C76 C80 N21 . . . . 179.4(6) ?
C75 C76 C80 N21 . . . . -1.7(8) ?
