#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707819.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_7707819
loop_
_publ_author_name
'Bhowmick, Indrani'
'Newell, Brian S.'
'Shores, Matthew P.'
_publ_section_title
;
 A systematic study of the influence of ligand field on the slow magnetic
 dynamics of Co(ii)-diimine compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10737
_journal_page_last               10748
_journal_paper_doi               10.1039/d0dt01597k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C100 H180 Br8 Co4 N48 O4'
_chemical_formula_weight         2993.91
_chemical_name_common            '[Co(H2bip)2Br2]'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-05-19 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.429(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7019(12)
_cell_length_b                   19.475(2)
_cell_length_c                   35.316(5)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      27.8682
_cell_measurement_theta_min      2.1701
_cell_volume                     6672.6(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'APEX3 v2019.1-0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Kappa APEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            151106
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'
_exptl_absorpt_coefficient_mu    2.949
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent dark pink'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.250
_refine_diff_density_max         2.740
_refine_diff_density_min         -1.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         13633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0676
_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)+(0.0490P)²+61.0559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11926
_reflns_number_total             13633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01597k2.cif
_cod_data_source_block           msn361_CCDC1
_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 7707815--7707819.cif.
;
_cod_database_code               7707819
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
Br Br1 1.93791(6) 0.51167(3) 0.75121(2) 0.02590(14) Uani d . . . 1.0 . .
Br Br2 0.91215(7) 0.48861(3) 0.55931(2) 0.03219(16) Uani d . . . 1.0 . .
Br Br3 0.71215(7) 0.25983(3) 0.33168(2) 0.03593(17) Uani d . . . 1.0 . .
Br Br4 -0.67847(9) 0.08231(4) 0.56633(3) 0.0524(2) Uani d . . . 1.0 . .
Co Co1 1.33976(7) 0.32808(4) 0.69690(2) 0.01628(16) Uani d . . . 1.0 . .
Co Co2 0.11202(8) 0.21262(5) 0.43858(2) 0.02701(19) Uani d . . . 1.0 . .
O O1 0.5798(8) 0.4690(4) 0.5529(2) 0.0750(16) Uani d . . . 1.0 . .
H H1 0.665064 0.468782 0.557272 0.112 Uiso calc U P R 0.5 . .
O O2 -0.4268(16) 0.1857(8) 0.5384(4) 0.0750(16) Uani d . P . 0.5 . .
H H2 -0.470024 0.149441 0.543254 0.112 Uiso calc U P R 0.5 . .
O O3 -0.4713(15) 0.0630(8) 0.6391(4) 0.0750(16) Uani d . P . 0.5 . .
H H3O -0.530816 0.057418 0.622028 0.112 Uiso calc U P R 0.5 . .
N N1 1.4382(5) 0.3652(2) 0.74594(13) 0.0206(10) Uani d . . . 1.0 . .
N N2 1.5320(5) 0.3619(2) 0.67721(13) 0.0203(10) Uani d . . . 1.0 . .
N N3 1.6375(5) 0.4206(2) 0.76919(13) 0.0213(10) Uani d . . . 1.0 . .
H H3 1.719211 0.437206 0.763522 0.026 Uiso calc U . R 1.0 . .
N N4 1.7210(5) 0.4322(3) 0.69276(14) 0.0258(11) Uani d . . . 1.0 . .
H H4 1.762585 0.455939 0.710718 0.031 Uiso calc U . R 1.0 . .
N N5 1.2583(5) 0.4240(2) 0.67943(13) 0.0192(9) Uani d . . . 1.0 . .
N N6 1.2427(5) 0.3047(2) 0.64363(13) 0.0215(10) Uani d . . . 1.0 . .
N N8 1.0711(5) 0.3489(3) 0.60263(14) 0.0253(11) Uani d . . . 1.0 . .
H H8 1.02889 0.386026 0.59436 0.03 Uiso calc U . R 1.0 . .
N N9 1.3985(5) 0.2274(2) 0.71125(14) 0.0202(10) Uani d . . . 1.0 . .
N N10 1.1599(5) 0.2877(2) 0.72182(13) 0.0190(9) Uani d . . . 1.0 . .
N N12 1.0540(5) 0.1830(3) 0.73745(16) 0.0268(11) Uani d . . . 1.0 . .
H H12 1.066085 0.13867 0.741038 0.032 Uiso calc U . R 1.0 . .
N N13 0.1892(5) 0.2799(3) 0.48166(15) 0.0299(12) Uani d . . . 1.0 . .
N N14 -0.0586(5) 0.2771(3) 0.45012(15) 0.0280(11) Uani d . . . 1.0 . .
N N15 0.1394(6) 0.3868(3) 0.50999(15) 0.0310(12) Uani d . . . 1.0 . .
H H15 0.074263 0.416729 0.515191 0.037 Uiso calc U . R 1.0 . .
N N16 -0.1368(6) 0.3580(3) 0.49492(17) 0.0422(15) Uani d . . . 1.0 . .
H H16 -0.113215 0.386212 0.513311 0.051 Uiso calc U . R 1.0 . .
N N17 0.1965(5) 0.2747(3) 0.39578(14) 0.0284(11) Uani d . . . 1.0 . .
N N18 0.3067(5) 0.1688(3) 0.42974(14) 0.0272(11) Uani d . . . 1.0 . .
N N19 0.4016(6) 0.3002(3) 0.36342(17) 0.0347(13) Uani d . . . 1.0 . .
H H19 0.489152 0.289744 0.360605 0.042 Uiso calc U . R 1.0 . .
N N20 0.5098(5) 0.1772(3) 0.39389(14) 0.0266(11) Uani d . . . 1.0 . .
H H20 0.555126 0.20083 0.376766 0.032 Uiso calc U . R 1.0 . .
N N21 0.0137(6) 0.1395(3) 0.47477(15) 0.0300(12) Uani d . . . 1.0 . .
N N22 0.0229(6) 0.1403(3) 0.40050(15) 0.0337(13) Uani d . . . 1.0 . .
C C1 1.3862(6) 0.3594(3) 0.78454(16) 0.0271(13) Uani d . . . 1.0 . .
H H1A 1.418741 0.315728 0.795844 0.033 Uiso calc U . R 1.0 . .
H H1B 1.284148 0.358372 0.783861 0.033 Uiso calc U . R 1.0 . .
C C2 1.4341(6) 0.4188(4) 0.80892(17) 0.0297(14) Uani d . . . 1.0 . .
H H2A 1.402249 0.412251 0.835233 0.036 Uiso calc U . R 1.0 . .
H H2B 1.394195 0.462238 0.799186 0.036 Uiso calc U . R 1.0 . .
C C3 1.5900(6) 0.4230(3) 0.80836(17) 0.0277(13) Uani d . . . 1.0 . .
H H3A 1.620864 0.466282 0.820458 0.033 Uiso calc U . R 1.0 . .
H H3B 1.629882 0.384136 0.822808 0.033 Uiso calc U . R 1.0 . .
C C4 1.5574(6) 0.3933(3) 0.74158(15) 0.0192(11) Uani d . . . 1.0 . .
C C5 1.6073(5) 0.3954(3) 0.70115(15) 0.0176(11) Uani d . . . 1.0 . .
C C6 1.5732(7) 0.3626(4) 0.63745(17) 0.0317(14) Uani d . . . 1.0 . .
H H6A 1.527161 0.40131 0.624334 0.038 Uiso calc U . R 1.0 . .
H H6B 1.542718 0.319463 0.625147 0.038 Uiso calc U . R 1.0 . .
C C7 1.7290(6) 0.3698(4) 0.63342(18) 0.0313(14) Uani d . . . 1.0 . .
H H7A 1.775521 0.328747 0.643987 0.038 Uiso calc U . R 1.0 . .
H H7B 1.753203 0.373604 0.606318 0.038 Uiso calc U . R 1.0 . .
C C8 1.7761(6) 0.4333(3) 0.65443(18) 0.0287(13) Uani d . . . 1.0 . .
H H8A 1.878106 0.434668 0.655476 0.034 Uiso calc U . R 1.0 . .
H H8B 1.743396 0.474899 0.64098 0.034 Uiso calc U . R 1.0 . .
C C12 1.1954(6) 0.4241(3) 0.64718(17) 0.0212(11) Uani d . . . 1.0 . .
C C13 1.1694(6) 0.3544(3) 0.62979(15) 0.0189(11) Uani d . . . 1.0 . .
C C14 1.2161(7) 0.2354(3) 0.62889(18) 0.0289(13) Uani d . . . 1.0 . .
H H14A 1.236574 0.20135 0.648988 0.035 Uiso calc U . R 1.0 . .
H H14B 1.278828 0.226283 0.607488 0.035 Uiso calc U . R 1.0 . .
C C15 1.0676(7) 0.2261(3) 0.61551(17) 0.0292(14) Uani d . . . 1.0 . .
H H15A 1.056065 0.180377 0.603622 0.035 Uiso calc U . R 1.0 . .
H H15B 1.004325 0.229157 0.6373 0.035 Uiso calc U . R 1.0 . .
C C16 1.0342(7) 0.2823(3) 0.58691(17) 0.0285(13) Uani d . . . 1.0 . .
H H16A 1.086225 0.274201 0.563307 0.034 Uiso calc U . R 1.0 . .
H H16B 0.934614 0.281363 0.580668 0.034 Uiso calc U . R 1.0 . .
C C20 1.3046(6) 0.1904(3) 0.72641(17) 0.0223(12) Uani d . . . 1.0 . .
C C21 1.1630(5) 0.2229(3) 0.72870(16) 0.0187(11) Uani d . . . 1.0 . .
C C22 1.0256(6) 0.3224(3) 0.72284(18) 0.0241(12) Uani d . . . 1.0 . .
H H22A 0.983801 0.321958 0.697178 0.029 Uiso calc U . R 1.0 . .
H H22B 1.03905 0.370909 0.730416 0.029 Uiso calc U . R 1.0 . .
C C23 0.9281(6) 0.2878(3) 0.75046(19) 0.0298(14) Uani d . . . 1.0 . .
H H23A 0.963355 0.293422 0.776654 0.036 Uiso calc U . R 1.0 . .
H H23B 0.836014 0.3096 0.748828 0.036 Uiso calc U . R 1.0 . .
C C24 0.9164(6) 0.2124(3) 0.7410(2) 0.0292(14) Uani d . . . 1.0 . .
H H24A 0.865543 0.188284 0.761287 0.035 Uiso calc U . R 1.0 . .
H H24B 0.86468 0.206468 0.716982 0.035 Uiso calc U . R 1.0 . .
C C25 0.3357(7) 0.2871(5) 0.4936(2) 0.0452(19) Uani d . . . 1.0 . .
H H25A 0.388728 0.307446 0.472579 0.054 Uiso calc U . R 1.0 . .
H H25B 0.374117 0.240961 0.498838 0.054 Uiso calc U . R 1.0 . .
C C26 0.3539(8) 0.3315(5) 0.5285(2) 0.0466(19) Uani d . . . 1.0 . .
H H26A 0.4533 0.339862 0.533119 0.056 Uiso calc U . R 1.0 . .
H H26B 0.316483 0.307251 0.550854 0.056 Uiso calc U . R 1.0 . .
C C27 0.2798(8) 0.3995(4) 0.5233(2) 0.0440(18) Uani d . . . 1.0 . .
H H27A 0.277668 0.424576 0.547701 0.053 Uiso calc U . R 1.0 . .
H H27B 0.329485 0.428084 0.504709 0.053 Uiso calc U . R 1.0 . .
C C28 0.1076(6) 0.3304(3) 0.48996(16) 0.0248(12) Uani d . . . 1.0 . .
C C29 -0.0398(6) 0.3211(3) 0.47715(17) 0.0265(13) Uani d . . . 1.0 . .
C C30 -0.2815(8) 0.3512(5) 0.4838(3) 0.058(3) Uani d . . . 1.0 . .
H H30A -0.326925 0.396692 0.485121 0.07 Uiso calc U . R 1.0 . .
H H30B -0.328886 0.319996 0.501545 0.07 Uiso calc U . R 1.0 . .
C C31 -0.2939(8) 0.3242(5) 0.4452(3) 0.054(2) Uani d . . . 1.0 . .
H H31A -0.273039 0.361453 0.427053 0.065 Uiso calc U . R 1.0 . .
H H31B -0.390441 0.309679 0.440706 0.065 Uiso calc U . R 1.0 . .
C C32 -0.2012(7) 0.2649(4) 0.4374(2) 0.0373(16) Uani d . . . 1.0 . .
H H32A -0.237458 0.223675 0.450279 0.045 Uiso calc U . R 1.0 . .
H H32B -0.201495 0.255656 0.409811 0.045 Uiso calc U . R 1.0 . .
C C33 0.1269(7) 0.3325(4) 0.3769(2) 0.0367(16) Uani d . . . 1.0 . .
H H33A 0.133652 0.373657 0.393224 0.044 Uiso calc U . R 1.0 . .
H H33B 0.027999 0.321332 0.373554 0.044 Uiso calc U . R 1.0 . .
C C34 0.1883(7) 0.3486(4) 0.3387(2) 0.0432(18) Uani d . . . 1.0 . .
H H34A 0.145774 0.390876 0.328303 0.052 Uiso calc U . R 1.0 . .
H H34B 0.168892 0.310474 0.320865 0.052 Uiso calc U . R 1.0 . .
C C35 0.3434(8) 0.3585(4) 0.3427(2) 0.0453(18) Uani d . . . 1.0 . .
H H35A 0.385657 0.361678 0.317293 0.054 Uiso calc U . R 1.0 . .
H H35B 0.363024 0.401698 0.356483 0.054 Uiso calc U . R 1.0 . .
C C36 0.3228(6) 0.2619(3) 0.38689(17) 0.0244(12) Uani d . . . 1.0 . .
C C37 0.3837(6) 0.1983(3) 0.40499(16) 0.0229(12) Uani d . . . 1.0 . .
C C38 0.3581(7) 0.1067(3) 0.44841(18) 0.0309(14) Uani d . . . 1.0 . .
H H38A 0.32345 0.065891 0.434563 0.037 Uiso calc U . R 1.0 . .
H H38B 0.321629 0.104725 0.474495 0.037 Uiso calc U . R 1.0 . .
C C39 0.5155(7) 0.1041(4) 0.45003(18) 0.0305(14) Uani d . . . 1.0 . .
H H39A 0.55079 0.140416 0.467168 0.037 Uiso calc U . R 1.0 . .
H H39B 0.546272 0.059076 0.459967 0.037 Uiso calc U . R 1.0 . .
C C40 0.5715(6) 0.1149(3) 0.41035(18) 0.0266(13) Uani d . . . 1.0 . .
H H40A 0.673044 0.119754 0.411458 0.032 Uiso calc U . R 1.0 . .
H H40B 0.548986 0.074703 0.394312 0.032 Uiso calc U . R 1.0 . .
C C44 -0.0606(6) 0.0941(3) 0.45752(18) 0.0291(14) Uani d . . . 1.0 . .
C C45 -0.0372(6) 0.0886(4) 0.41537(19) 0.0327(15) Uani d . . . 1.0 . .
C C9A 1.288(3) 0.4901(15) 0.6997(4) 0.0250(9) Uani d . P . 0.562(6) A 1
H H9A 1.377704 0.486573 0.713256 0.03 Uiso calc U P R 0.562(6) A 1
H H9AB 1.215651 0.499222 0.718528 0.03 Uiso calc U P R 0.562(6) A 1
C C10A 1.2939(13) 0.5492(6) 0.6712(3) 0.0334(11) Uani d . P . 0.562(6) A 1
H H10A 1.307184 0.593493 0.68452 0.04 Uiso calc U P R 0.562(6) A 1
H H10B 1.371072 0.542523 0.653412 0.04 Uiso calc U P R 0.562(6) A 1
C C11A 1.1571(13) 0.5487(6) 0.6501(4) 0.0292(11) Uani d . P . 0.562(6) A 1
H H11A 1.080396 0.556774 0.667888 0.035 Uiso calc U P R 0.562(6) A 1
H H11B 1.155429 0.585276 0.630652 0.035 Uiso calc U P R 0.562(6) A 1
N N7A 1.1416(12) 0.4791(6) 0.6316(3) 0.0241(10) Uani d . P . 0.562(6) A 1
H H7 1.095949 0.475463 0.610078 0.029 Uiso calc U P R 0.562(6) A 1
C C17A 1.5369(17) 0.1976(9) 0.7061(4) 0.0250(9) Uani d . P . 0.562(6) A 1
H H17A 1.607266 0.234402 0.706167 0.03 Uiso calc U P R 0.562(6) A 1
H H17B 1.541303 0.173175 0.681546 0.03 Uiso calc U P R 0.562(6) A 1
C C18A 1.5655(16) 0.1455(8) 0.7400(4) 0.0334(11) Uani d . P . 0.562(6) A 1
H H18A 1.659906 0.126324 0.738778 0.04 Uiso calc U P R 0.562(6) A 1
H H18B 1.552345 0.16781 0.764873 0.04 Uiso calc U P R 0.562(6) A 1
C C19A 1.4542(16) 0.0886(7) 0.7327(4) 0.0292(11) Uani d . P . 0.562(6) A 1
H H19A 1.464505 0.06868 0.707064 0.035 Uiso calc U P R 0.562(6) A 1
H H19B 1.462362 0.051427 0.751647 0.035 Uiso calc U P R 0.562(6) A 1
N N11A 1.3199(14) 0.1245(8) 0.7361(3) 0.0241(10) Uani d . P . 0.562(6) A 1
H H11E 1.248432 0.101695 0.744788 0.029 Uiso calc U P R 0.562(6) A 1
C C41A -0.0227(15) 0.1549(7) 0.5145(5) 0.0250(9) Uani d . P . 0.562(6) A 1
H H41A -0.0995 0.188338 0.515268 0.03 Uiso calc U P R 0.562(6) A 1
H H41B 0.057512 0.175036 0.527992 0.03 Uiso calc U P R 0.562(6) A 1
C C42A -0.0648(12) 0.0890(6) 0.5332(4) 0.0334(11) Uani d . P . 0.562(6) A 1
H H42A -0.092329 0.099156 0.559563 0.04 Uiso calc U P R 0.562(6) A 1
H H42B 0.016066 0.05811 0.534342 0.04 Uiso calc U P R 0.562(6) A 1
C C43A -0.184(2) 0.0513(8) 0.5133(7) 0.0292(11) Uani d . P . 0.562(6) A 1
H H43A -0.184626 0.002097 0.520439 0.035 Uiso calc U P R 0.562(6) A 1
H H43B -0.273473 0.071973 0.519933 0.035 Uiso calc U P R 0.562(6) A 1
C C46A 0.0460(15) 0.1286(6) 0.3601(4) 0.0250(9) Uani d . P . 0.562(6) A 1
H H46A 0.060024 0.174243 0.34835 0.03 Uiso calc U P R 0.562(6) A 1
H H46B 0.134366 0.103596 0.357911 0.03 Uiso calc U P R 0.562(6) A 1
C C47A -0.0460(12) 0.0952(6) 0.3385(4) 0.0334(11) Uani d . P . 0.562(6) A 1
H H47A -0.013709 0.091695 0.312035 0.04 Uiso calc U P R 0.562(6) A 1
H H47B -0.136346 0.118878 0.338657 0.04 Uiso calc U P R 0.562(6) A 1
C C48A -0.0578(16) 0.0144(6) 0.3593(4) 0.0292(11) Uani d . P . 0.562(6) A 1
H H48A -0.135674 -0.011458 0.347963 0.035 Uiso calc U P R 0.562(6) A 1
H H48B 0.028066 -0.011813 0.354849 0.035 Uiso calc U P R 0.562(6) A 1
N N23A -0.1547(14) 0.0598(5) 0.4713(4) 0.0241(10) Uani d . P . 0.562(6) A 1
H H23 -0.210014 0.038252 0.455445 0.029 Uiso calc U P R 0.562(6) A 1
N N24A -0.0794(13) 0.0231(5) 0.4003(4) 0.0241(10) Uani d . P . 0.562(6) A 1
H H24 -0.115457 -0.009294 0.414468 0.029 Uiso calc U P R 0.562(6) A 1
C C9B 1.291(4) 0.4901(19) 0.6942(6) 0.0250(9) Uani d . P . 0.438(6) A 2
H H9AA 1.387916 0.501073 0.687537 0.03 Uiso calc U P R 0.438(6) A 2
H H9AC 1.285711 0.488406 0.722115 0.03 Uiso calc U P R 0.438(6) A 2
C C10B 1.1959(17) 0.5491(8) 0.6793(4) 0.0334(11) Uani d . P . 0.438(6) A 2
H H10C 1.10131 0.542476 0.688969 0.04 Uiso calc U P R 0.438(6) A 2
H H10D 1.230423 0.593879 0.68874 0.04 Uiso calc U P R 0.438(6) A 2
C C11B 1.1935(18) 0.5493(8) 0.6378(5) 0.0292(11) Uani d . P . 0.438(6) A 2
H H11C 1.118721 0.579896 0.628707 0.035 Uiso calc U P R 0.438(6) A 2
H H11D 1.281959 0.567684 0.628313 0.035 Uiso calc U P R 0.438(6) A 2
N N7B 1.1723(15) 0.4819(8) 0.6229(5) 0.0241(10) Uani d . P . 0.438(6) A 2
H H7D 1.145472 0.475951 0.59931 0.029 Uiso calc U P R 0.438(6) A 2
C C41B 0.0022(18) 0.1438(10) 0.5158(7) 0.0250(9) Uani d . P . 0.438(6) A 2
H H41C 0.026318 0.190802 0.524256 0.03 Uiso calc U P R 0.438(6) A 2
H H41D 0.067704 0.111365 0.527778 0.03 Uiso calc U P R 0.438(6) A 2
C C17B 1.543(2) 0.2043(11) 0.7142(5) 0.0250(9) Uani d . P . 0.438(6) A 2
H H17C 1.584761 0.207047 0.688781 0.03 Uiso calc U P R 0.438(6) A 2
H H17D 1.593535 0.236548 0.730905 0.03 Uiso calc U P R 0.438(6) A 2
C C18B 1.562(2) 0.1360(10) 0.7285(5) 0.0334(11) Uani d . P . 0.438(6) A 2
H H18C 1.602292 0.108885 0.707599 0.04 Uiso calc U P R 0.438(6) A 2
H H18D 1.63394 0.139092 0.748467 0.04 Uiso calc U P R 0.438(6) A 2
C C19B 1.457(2) 0.0967(10) 0.7433(5) 0.0292(11) Uani d . P . 0.438(6) A 2
H H19C 1.484707 0.081404 0.768931 0.035 Uiso calc U P R 0.438(6) A 2
H H19D 1.445892 0.05517 0.727407 0.035 Uiso calc U P R 0.438(6) A 2
N N11B 1.3237(18) 0.1297(10) 0.7461(4) 0.0241(10) Uani d . P . 0.438(6) A 2
H H11F 1.257382 0.111873 0.759754 0.029 Uiso calc U P R 0.438(6) A 2
C C42B -0.1491(16) 0.1261(8) 0.5285(5) 0.0334(11) Uani d . P . 0.438(6) A 2
H H42C -0.153654 0.126059 0.55649 0.04 Uiso calc U P R 0.438(6) A 2
H H42D -0.213268 0.161726 0.518893 0.04 Uiso calc U P R 0.438(6) A 2
C C43B -0.188(3) 0.0632(10) 0.5149(9) 0.0292(11) Uani d . P . 0.438(6) A 2
H H43C -0.289565 0.059955 0.517612 0.035 Uiso calc U P R 0.438(6) A 2
H H43D -0.147463 0.02811 0.53189 0.035 Uiso calc U P R 0.438(6) A 2
C C46B 0.059(2) 0.1477(8) 0.3590(6) 0.0250(9) Uani d . P . 0.438(6) A 2
H H46C 0.149113 0.170149 0.355458 0.03 Uiso calc U P R 0.438(6) A 2
H H46D -0.013256 0.173346 0.344798 0.03 Uiso calc U P R 0.438(6) A 2
C C47B 0.0624(16) 0.0581(8) 0.3459(5) 0.0334(11) Uani d . P . 0.438(6) A 2
H H47C 0.083015 0.052895 0.318653 0.04 Uiso calc U P R 0.438(6) A 2
H H47D 0.133541 0.03326 0.360794 0.04 Uiso calc U P R 0.438(6) A 2
C C48B -0.062(2) 0.0341(8) 0.3535(5) 0.0292(11) Uani d . P . 0.438(6) A 2
H H48C -0.069883 -0.014405 0.345428 0.035 Uiso calc U P R 0.438(6) A 2
H H48D -0.133151 0.061333 0.340105 0.035 Uiso calc U P R 0.438(6) A 2
N N23B -0.1561(18) 0.0437(7) 0.4768(6) 0.0241(10) Uani d . P . 0.438(6) A 2
H H23D -0.188472 0.006467 0.465839 0.029 Uiso calc U P R 0.438(6) A 2
N N24B -0.0788(17) 0.0397(7) 0.3941(5) 0.0241(10) Uani d . P . 0.438(6) A 2
H H24D -0.122521 0.005803 0.405234 0.029 Uiso calc U P R 0.438(6) A 2
C C49 0.5243(10) 0.5249(5) 0.5681(3) 0.062(2) Uani d . . . 1.0 . .
H H49A 0.595439 0.560169 0.57125 0.093 Uiso calc U P R 0.5 . .
H H49B 0.485325 0.513432 0.592798 0.093 Uiso calc U P R 0.5 . .
H H49C 0.451193 0.542204 0.55133 0.093 Uiso calc U P R 0.5 . .
C C50 -0.387(2) 0.2159(10) 0.5709(6) 0.062(2) Uani d . P . 0.5 . .
H H50A -0.29793 0.196801 0.579125 0.093 Uiso calc U P R 0.5 . .
H H50B -0.455862 0.207468 0.590484 0.093 Uiso calc U P R 0.5 . .
H H50C -0.377192 0.265477 0.566918 0.093 Uiso calc U P R 0.5 . .
C C51 -0.346(2) 0.0651(10) 0.6237(6) 0.062(2) Uani d . P . 0.5 . .
H H51A -0.32055 0.113007 0.618912 0.093 Uiso calc U P R 0.5 . .
H H51B -0.347136 0.039641 0.599799 0.093 Uiso calc U P R 0.5 . .
H H51C -0.279054 0.04435 0.641133 0.093 Uiso calc U P R 0.5 . .
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'
Br Br -0.2901 2.4595 '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'
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'
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
N1 Co1 N2 . . 76.45(18) ?
N1 Co1 N9 . . 90.09(19) ?
N2 Co1 N9 . . 97.60(18) ?
N1 Co1 N10 . . 99.02(18) ?
N2 Co1 N10 . . 173.10(19) ?
N9 Co1 N10 . . 77.04(18) ?
N1 Co1 N5 . . 95.89(19) ?
N2 Co1 N5 . . 87.55(18) ?
N9 Co1 N5 . . 172.90(18) ?
N10 Co1 N5 . . 98.18(18) ?
N1 Co1 N6 . . 171.78(18) ?
N2 Co1 N6 . . 99.26(18) ?
N9 Co1 N6 . . 97.48(18) ?
N10 Co1 N6 . . 85.87(19) ?
N5 Co1 N6 . . 76.78(18) ?
N18 Co2 N17 . . 76.8(2) ?
N18 Co2 N14 . . 167.1(2) ?
N17 Co2 N14 . . 96.1(2) ?
N18 Co2 N22 . . 89.9(2) ?
N17 Co2 N22 . . 94.9(2) ?
N14 Co2 N22 . . 101.5(2) ?
N18 Co2 N13 . . 92.5(2) ?
N17 Co2 N13 . . 91.3(2) ?
N14 Co2 N13 . . 76.7(2) ?
N22 Co2 N13 . . 173.7(2) ?
N18 Co2 N21 . . 102.9(2) ?
N17 Co2 N21 . . 170.8(2) ?
N14 Co2 N21 . . 85.8(2) ?
N22 Co2 N21 . . 75.9(2) ?
N13 Co2 N21 . . 97.9(2) ?
C49 O1 H1 . . 109.5 ?
C50 O2 H2 . . 109.5 ?
C51 O3 H3O . . 109.5 ?
C4 N1 C1 . . 117.5(5) ?
C4 N1 Co1 . . 116.8(4) ?
C1 N1 Co1 . . 125.7(4) ?
C5 N2 C6 . . 117.8(5) ?
C5 N2 Co1 . . 116.2(4) ?
C6 N2 Co1 . . 124.8(4) ?
C4 N3 C3 . . 120.7(5) ?
C4 N3 H3 . . 119.6 ?
C3 N3 H3 . . 119.6 ?
C5 N4 C8 . . 121.1(5) ?
C5 N4 H4 . . 119.4 ?
C8 N4 H4 . . 119.4 ?
C12 N5 C9B . . 115.2(13) ?
C12 N5 C9A . . 120.6(10) ?
C12 N5 Co1 . . 115.6(4) ?
C9B N5 Co1 . . 127.5(14) ?
C9A N5 Co1 . . 123.2(10) ?
C13 N6 C14 . . 117.3(5) ?
C13 N6 Co1 . . 114.2(4) ?
C14 N6 Co1 . . 125.4(4) ?
C13 N8 C16 . . 120.8(5) ?
C13 N8 H8 . . 119.6 ?
C16 N8 H8 . . 119.6 ?
C20 N9 C17B . . 118.4(9) ?
C20 N9 C17A . . 118.7(8) ?
C20 N9 Co1 . . 115.7(4) ?
C17B N9 Co1 . . 123.9(9) ?
C17A N9 Co1 . . 125.6(7) ?
C21 N10 C22 . . 117.8(5) ?
C21 N10 Co1 . . 115.2(4) ?
C22 N10 Co1 . . 125.1(4) ?
C21 N12 C24 . . 120.9(5) ?
C21 N12 H12 . . 119.6 ?
C24 N12 H12 . . 119.6 ?
C28 N13 C25 . . 116.6(6) ?
C28 N13 Co2 . . 114.5(4) ?
C25 N13 Co2 . . 126.1(4) ?
C29 N14 C32 . . 117.3(5) ?
C29 N14 Co2 . . 115.4(4) ?
C32 N14 Co2 . . 125.5(4) ?
C28 N15 C27 . . 121.3(6) ?
C28 N15 H15 . . 119.4 ?
C27 N15 H15 . . 119.4 ?
C29 N16 C30 . . 120.1(6) ?
C29 N16 H16 . . 119.9 ?
C30 N16 H16 . . 119.9 ?
C36 N17 C33 . . 118.1(6) ?
C36 N17 Co2 . . 116.0(4) ?
C33 N17 Co2 . . 125.8(4) ?
C37 N18 C38 . . 118.5(5) ?
C37 N18 Co2 . . 116.5(4) ?
C38 N18 Co2 . . 124.9(4) ?
C36 N19 C35 . . 121.1(6) ?
C36 N19 H19 . . 119.5 ?
C35 N19 H19 . . 119.5 ?
C37 N20 C40 . . 120.2(5) ?
C37 N20 H20 . . 119.9 ?
C40 N20 H20 . . 119.9 ?
C44 N21 C41B . . 117.5(10) ?
C44 N21 C41A . . 116.7(8) ?
C44 N21 Co2 . . 115.0(4) ?
C41B N21 Co2 . . 126.4(9) ?
C41A N21 Co2 . . 122.8(7) ?
C45 N22 C46A . . 110.6(7) ?
C45 N22 C46B . . 125.5(8) ?
C45 N22 Co2 . . 116.5(4) ?
C46A N22 Co2 . . 130.9(6) ?
C46B N22 Co2 . . 117.0(7) ?
N1 C1 C2 . . 111.3(5) ?
N1 C1 H1A . . 109.4 ?
C2 C1 H1A . . 109.4 ?
N1 C1 H1B . . 109.4 ?
C2 C1 H1B . . 109.4 ?
H1A C1 H1B . . 108.0 ?
C1 C2 C3 . . 109.6(5) ?
C1 C2 H2A . . 109.7 ?
C3 C2 H2A . . 109.7 ?
C1 C2 H2B . . 109.7 ?
C3 C2 H2B . . 109.7 ?
H2A C2 H2B . . 108.2 ?
N3 C3 C2 . . 109.4(5) ?
N3 C3 H3A . . 109.8 ?
C2 C3 H3A . . 109.8 ?
N3 C3 H3B . . 109.8 ?
C2 C3 H3B . . 109.8 ?
H3A C3 H3B . . 108.2 ?
N1 C4 N3 . . 126.3(5) ?
N1 C4 C5 . . 114.7(5) ?
N3 C4 C5 . . 118.9(5) ?
N2 C5 N4 . . 125.7(5) ?
N2 C5 C4 . . 114.9(5) ?
N4 C5 C4 . . 119.3(5) ?
N2 C6 C7 . . 111.6(5) ?
N2 C6 H6A . . 109.3 ?
C7 C6 H6A . . 109.3 ?
N2 C6 H6B . . 109.3 ?
C7 C6 H6B . . 109.3 ?
H6A C6 H6B . . 108.0 ?
C8 C7 C6 . . 109.0(5) ?
C8 C7 H7A . . 109.9 ?
C6 C7 H7A . . 109.9 ?
C8 C7 H7B . . 109.9 ?
C6 C7 H7B . . 109.9 ?
H7A C7 H7B . . 108.3 ?
N4 C8 C7 . . 109.4(5) ?
N4 C8 H8A . . 109.8 ?
C7 C8 H8A . . 109.8 ?
N4 C8 H8B . . 109.8 ?
C7 C8 H8B . . 109.8 ?
H8A C8 H8B . . 108.2 ?
N5 C12 N7A . . 123.8(7) ?
N5 C12 N7B . . 126.9(8) ?
N5 C12 C13 . . 115.8(5) ?
N7A C12 C13 . . 120.0(7) ?
N7B C12 C13 . . 116.0(8) ?
N6 C13 N8 . . 126.3(5) ?
N6 C13 C12 . . 115.4(5) ?
N8 C13 C12 . . 118.3(5) ?
N6 C14 C15 . . 112.5(5) ?
N6 C14 H14A . . 109.1 ?
C15 C14 H14A . . 109.1 ?
N6 C14 H14B . . 109.1 ?
C15 C14 H14B . . 109.1 ?
H14A C14 H14B . . 107.8 ?
C16 C15 C14 . . 108.4(5) ?
C16 C15 H15A . . 110.0 ?
C14 C15 H15A . . 110.0 ?
C16 C15 H15B . . 110.0 ?
C14 C15 H15B . . 110.0 ?
H15A C15 H15B . . 108.4 ?
N8 C16 C15 . . 109.7(5) ?
N8 C16 H16A . . 109.7 ?
C15 C16 H16A . . 109.7 ?
N8 C16 H16B . . 109.7 ?
C15 C16 H16B . . 109.7 ?
H16A C16 H16B . . 108.2 ?
N9 C20 N11A . . 124.7(8) ?
N9 C20 N11B . . 126.7(9) ?
N9 C20 C21 . . 115.8(5) ?
N11A C20 C21 . . 119.1(8) ?
N11B C20 C21 . . 116.6(9) ?
N10 C21 N12 . . 126.2(5) ?
N10 C21 C20 . . 114.8(5) ?
N12 C21 C20 . . 119.0(5) ?
N10 C22 C23 . . 111.6(5) ?
N10 C22 H22A . . 109.3 ?
C23 C22 H22A . . 109.3 ?
N10 C22 H22B . . 109.3 ?
C23 C22 H22B . . 109.3 ?
H22A C22 H22B . . 108.0 ?
C24 C23 C22 . . 109.6(5) ?
C24 C23 H23A . . 109.8 ?
C22 C23 H23A . . 109.8 ?
C24 C23 H23B . . 109.8 ?
C22 C23 H23B . . 109.8 ?
H23A C23 H23B . . 108.2 ?
N12 C24 C23 . . 109.5(5) ?
N12 C24 H24A . . 109.8 ?
C23 C24 H24A . . 109.8 ?
N12 C24 H24B . . 109.8 ?
C23 C24 H24B . . 109.8 ?
H24A C24 H24B . . 108.2 ?
N13 C25 C26 . . 113.0(6) ?
N13 C25 H25A . . 109.0 ?
C26 C25 H25A . . 109.0 ?
N13 C25 H25B . . 109.0 ?
C26 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
C25 C26 C27 . . 110.3(7) ?
C25 C26 H26A . . 109.6 ?
C27 C26 H26A . . 109.6 ?
C25 C26 H26B . . 109.6 ?
C27 C26 H26B . . 109.6 ?
H26A C26 H26B . . 108.1 ?
N15 C27 C26 . . 109.4(6) ?
N15 C27 H27A . . 109.8 ?
C26 C27 H27A . . 109.8 ?
N15 C27 H27B . . 109.8 ?
C26 C27 H27B . . 109.8 ?
H27A C27 H27B . . 108.2 ?
N13 C28 N15 . . 127.0(6) ?
N13 C28 C29 . . 114.9(5) ?
N15 C28 C29 . . 118.0(5) ?
N14 C29 N16 . . 127.1(6) ?
N14 C29 C28 . . 115.4(5) ?
N16 C29 C28 . . 117.6(6) ?
N16 C30 C31 . . 110.8(6) ?
N16 C30 H30A . . 109.5 ?
C31 C30 H30A . . 109.5 ?
N16 C30 H30B . . 109.5 ?
C31 C30 H30B . . 109.5 ?
H30A C30 H30B . . 108.1 ?
C30 C31 C32 . . 113.9(7) ?
C30 C31 H31A . . 108.8 ?
C32 C31 H31A . . 108.8 ?
C30 C31 H31B . . 108.8 ?
C32 C31 H31B . . 108.8 ?
H31A C31 H31B . . 107.7 ?
N14 C32 C31 . . 112.8(6) ?
N14 C32 H32A . . 109.0 ?
C31 C32 H32A . . 109.0 ?
N14 C32 H32B . . 109.0 ?
C31 C32 H32B . . 109.0 ?
H32A C32 H32B . . 107.8 ?
N17 C33 C34 . . 112.4(5) ?
N17 C33 H33A . . 109.1 ?
C34 C33 H33A . . 109.1 ?
N17 C33 H33B . . 109.1 ?
C34 C33 H33B . . 109.1 ?
H33A C33 H33B . . 107.8 ?
C33 C34 C35 . . 109.8(6) ?
C33 C34 H34A . . 109.7 ?
C35 C34 H34A . . 109.7 ?
C33 C34 H34B . . 109.7 ?
C35 C34 H34B . . 109.7 ?
H34A C34 H34B . . 108.2 ?
N19 C35 C34 . . 109.0(6) ?
N19 C35 H35A . . 109.9 ?
C34 C35 H35A . . 109.9 ?
N19 C35 H35B . . 109.9 ?
C34 C35 H35B . . 109.9 ?
H35A C35 H35B . . 108.3 ?
N17 C36 N19 . . 125.7(6) ?
N17 C36 C37 . . 115.1(5) ?
N19 C36 C37 . . 119.3(5) ?
N18 C37 N20 . . 126.2(6) ?
N18 C37 C36 . . 115.2(5) ?
N20 C37 C36 . . 118.6(5) ?
N18 C38 C39 . . 112.3(5) ?
N18 C38 H38A . . 109.1 ?
C39 C38 H38A . . 109.1 ?
N18 C38 H38B . . 109.1 ?
C39 C38 H38B . . 109.1 ?
H38A C38 H38B . . 107.9 ?
C40 C39 C38 . . 108.9(5) ?
C40 C39 H39A . . 109.9 ?
C38 C39 H39A . . 109.9 ?
C40 C39 H39B . . 109.9 ?
C38 C39 H39B . . 109.9 ?
H39A C39 H39B . . 108.3 ?
N20 C40 C39 . . 109.3(5) ?
N20 C40 H40A . . 109.8 ?
C39 C40 H40A . . 109.8 ?
N20 C40 H40B . . 109.8 ?
C39 C40 H40B . . 109.8 ?
H40A C40 H40B . . 108.3 ?
N23A C44 N21 . . 126.6(9) ?
N23A C44 C45 . . 117.9(9) ?
N21 C44 C45 . . 115.2(6) ?
N21 C44 N23B . . 124.9(9) ?
C45 C44 N23B . . 119.6(9) ?
N24B C45 N22 . . 119.2(9) ?
N22 C45 N24A . . 132.4(8) ?
N24B C45 C44 . . 125.7(10) ?
N22 C45 C44 . . 114.9(6) ?
N24A C45 C44 . . 112.5(8) ?
N5 C9A C10A . . 109.9(11) ?
N5 C9A H9A . . 109.7 ?
C10A C9A H9A . . 109.7 ?
N5 C9A H9AB . . 109.7 ?
C10A C9A H9AB . . 109.7 ?
H9A C9A H9AB . . 108.2 ?
C11A C10A C9A . . 106.4(14) ?
C11A C10A H10A . . 110.4 ?
C9A C10A H10A . . 110.4 ?
C11A C10A H10B . . 110.4 ?
C9A C10A H10B . . 110.4 ?
H10A C10A H10B . . 108.6 ?
N7A C11A C10A . . 107.6(10) ?
N7A C11A H11A . . 110.2 ?
C10A C11A H11A . . 110.2 ?
N7A C11A H11B . . 110.2 ?
C10A C11A H11B . . 110.2 ?
H11A C11A H11B . . 108.5 ?
C12 N7A C11A . . 120.9(11) ?
C12 N7A H7 . . 119.5 ?
C11A N7A H7 . . 119.5 ?
N9 C17A C18A . . 108.2(11) ?
N9 C17A H17A . . 110.1 ?
C18A C17A H17A . . 110.1 ?
N9 C17A H17B . . 110.1 ?
C18A C17A H17B . . 110.1 ?
H17A C17A H17B . . 108.4 ?
C19A C18A C17A . . 102.1(11) ?
C19A C18A H18A . . 111.3 ?
C17A C18A H18A . . 111.3 ?
C19A C18A H18B . . 111.3 ?
C17A C18A H18B . . 111.3 ?
H18A C18A H18B . . 109.2 ?
N11A C19A C18A . . 105.0(11) ?
N11A C19A H19A . . 110.7 ?
C18A C19A H19A . . 110.7 ?
N11A C19A H19B . . 110.7 ?
C18A C19A H19B . . 110.7 ?
H19A C19A H19B . . 108.8 ?
C20 N11A C19A . . 121.8(13) ?
C20 N11A H11E . . 119.1 ?
C19A N11A H11E . . 119.1 ?
N21 C41A C42A . . 108.1(11) ?
N21 C41A H41A . . 110.1 ?
C42A C41A H41A . . 110.1 ?
N21 C41A H41B . . 110.1 ?
C42A C41A H41B . . 110.1 ?
H41A C41A H41B . . 108.4 ?
C41A C42A C43A . . 114.5(13) ?
C41A C42A H42A . . 108.6 ?
C43A C42A H42A . . 108.6 ?
C41A C42A H42B . . 108.6 ?
C43A C42A H42B . . 108.6 ?
H42A C42A H42B . . 107.6 ?
N23A C43A C42A . . 104.5(16) ?
N23A C43A H43A . . 110.8 ?
C42A C43A H43A . . 110.8 ?
N23A C43A H43B . . 110.8 ?
C42A C43A H43B . . 110.8 ?
H43A C43A H43B . . 108.9 ?
C47A C46A N22 . . 121.7(12) ?
C47A C46A H46A . . 106.9 ?
N22 C46A H46A . . 106.9 ?
C47A C46A H46B . . 106.9 ?
N22 C46A H46B . . 106.9 ?
H46A C46A H46B . . 106.7 ?
C46A C47A C48A . . 104.2(11) ?
C46A C47A H47A . . 110.9 ?
C48A C47A H47A . . 110.9 ?
C46A C47A H47B . . 110.9 ?
C48A C47A H47B . . 110.9 ?
H47A C47A H47B . . 108.9 ?
N24A C48A C47A . . 108.7(9) ?
N24A C48A H48A . . 110.0 ?
C47A C48A H48A . . 110.0 ?
N24A C48A H48B . . 110.0 ?
C47A C48A H48B . . 110.0 ?
H48A C48A H48B . . 108.3 ?
C44 N23A C43A . . 126.0(14) ?
C44 N23A H23 . . 117.0 ?
C43A N23A H23 . . 117.0 ?
C45 N24A C48A . . 115.0(9) ?
C45 N24A H24 . . 122.5 ?
C48A N24A H24 . . 122.5 ?
N5 C9B C10B . . 114.(2) ?
N5 C9B H9AA . . 108.7 ?
C10B C9B H9AA . . 108.7 ?
N5 C9B H9AC . . 108.7 ?
C10B C9B H9AC . . 108.7 ?
H9AA C9B H9AC . . 107.6 ?
C11B C10B C9B . . 110.0(14) ?
C11B C10B H10C . . 109.7 ?
C9B C10B H10C . . 109.7 ?
C11B C10B H10D . . 109.7 ?
C9B C10B H10D . . 109.7 ?
H10C C10B H10D . . 108.2 ?
N7B C11B C10B . . 111.4(14) ?
N7B C11B H11C . . 109.3 ?
C10B C11B H11C . . 109.3 ?
N7B C11B H11D . . 109.3 ?
C10B C11B H11D . . 109.3 ?
H11C C11B H11D . . 108.0 ?
C11B N7B C12 . . 118.9(13) ?
C11B N7B H7D . . 120.6 ?
C12 N7B H7D . . 120.6 ?
N21 C41B C42B . . 110.5(14) ?
N21 C41B H41C . . 109.6 ?
C42B C41B H41C . . 109.6 ?
N21 C41B H41D . . 109.6 ?
C42B C41B H41D . . 109.6 ?
H41C C41B H41D . . 108.1 ?
C18B C17B N9 . . 115.4(16) ?
C18B C17B H17C . . 108.4 ?
N9 C17B H17C . . 108.4 ?
C18B C17B H17D . . 108.4 ?
N9 C17B H17D . . 108.4 ?
H17C C17B H17D . . 107.5 ?
C19B C18B C17B . . 123.4(19) ?
C19B C18B H18C . . 106.5 ?
C17B C18B H18C . . 106.5 ?
C19B C18B H18D . . 106.5 ?
C17B C18B H18D . . 106.5 ?
H18C C18B H18D . . 106.5 ?
C18B C19B N11B . . 116.3(18) ?
C18B C19B H19C . . 108.2 ?
N11B C19B H19C . . 108.2 ?
C18B C19B H19D . . 108.2 ?
N11B C19B H19D . . 108.2 ?
H19C C19B H19D . . 107.4 ?
C20 N11B C19B . . 117.6(16) ?
C20 N11B H11F . . 121.2 ?
C19B N11B H11F . . 121.2 ?
C43B C42B C41B . . 110.7(18) ?
C43B C42B H42C . . 109.5 ?
C41B C42B H42C . . 109.5 ?
C43B C42B H42D . . 109.5 ?
C41B C42B H42D . . 109.5 ?
H42C C42B H42D . . 108.1 ?
C42B C43B N23B . . 120.(2) ?
C42B C43B H43C . . 107.3 ?
N23B C43B H43C . . 107.3 ?
C42B C43B H43D . . 107.3 ?
N23B C43B H43D . . 107.3 ?
H43C C43B H43D . . 106.9 ?
N22 C46B C47B . . 99.2(10) ?
N22 C46B H46C . . 111.9 ?
C47B C46B H46C . . 111.9 ?
N22 C46B H46D . . 111.9 ?
C47B C46B H46D . . 111.9 ?
H46C C46B H46D . . 109.6 ?
C48B C47B C46B . . 105.6(13) ?
C48B C47B H47C . . 110.6 ?
C46B C47B H47C . . 110.6 ?
C48B C47B H47D . . 110.6 ?
C46B C47B H47D . . 110.6 ?
H47C C47B H47D . . 108.8 ?
C47B C48B N24B . . 106.6(16) ?
C47B C48B H48C . . 110.4 ?
N24B C48B H48C . . 110.4 ?
C47B C48B H48D . . 110.4 ?
N24B C48B H48D . . 110.4 ?
H48C C48B H48D . . 108.6 ?
C43B N23B C44 . . 112.9(16) ?
C43B N23B H23D . . 123.5 ?
C44 N23B H23D . . 123.5 ?
C45 N24B C48B . . 127.0(13) ?
C45 N24B H24D . . 116.5 ?
C48B N24B H24D . . 116.5 ?
O1 C49 H49A . . 109.5 ?
O1 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
O1 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
O2 C50 H50A . . 109.5 ?
O2 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
O2 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
O3 C51 H51A . . 109.5 ?
O3 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
O3 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 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 N1 . 2.100(5) ?
Co1 N2 . 2.101(5) ?
Co1 N9 . 2.102(5) ?
Co1 N10 . 2.112(5) ?
Co1 N5 . 2.118(5) ?
Co1 N6 . 2.146(5) ?
Co2 N18 . 2.098(5) ?
Co2 N17 . 2.106(6) ?
Co2 N14 . 2.119(5) ?
Co2 N22 . 2.126(6) ?
Co2 N13 . 2.139(5) ?
Co2 N21 . 2.142(6) ?
O1 C49 . 1.327(12) ?
O1 H1 . 0.84 ?
O2 C50 . 1.35(2) ?
O2 H2 . 0.84 ?
O3 C51 . 1.33(2) ?
O3 H3O . 0.84 ?
N1 C4 . 1.289(7) ?
N1 C1 . 1.461(7) ?
N2 C5 . 1.290(7) ?
N2 C6 . 1.463(7) ?
N3 C4 . 1.352(7) ?
N3 C3 . 1.462(7) ?
N3 H3 . 0.88 ?
N4 C5 . 1.351(7) ?
N4 C8 . 1.459(7) ?
N4 H4 . 0.88 ?
N5 C12 . 1.288(7) ?
N5 C9B . 1.42(3) ?
N5 C9A . 1.50(3) ?
N6 C13 . 1.294(7) ?
N6 C14 . 1.470(7) ?
N8 C13 . 1.352(7) ?
N8 C16 . 1.455(8) ?
N8 H8 . 0.88 ?
N9 C20 . 1.282(7) ?
N9 C17B . 1.47(2) ?
N9 C17A . 1.475(18) ?
N10 C21 . 1.286(7) ?
N10 C22 . 1.469(7) ?
N12 C21 . 1.350(7) ?
N12 C24 . 1.459(7) ?
N12 H12 . 0.88 ?
N13 C28 . 1.297(8) ?
N13 C25 . 1.487(8) ?
N14 C29 . 1.295(8) ?
N14 C32 . 1.471(8) ?
N15 C28 . 1.341(8) ?
N15 C27 . 1.459(9) ?
N15 H15 . 0.88 ?
N16 C29 . 1.343(8) ?
N16 C30 . 1.461(9) ?
N16 H16 . 0.88 ?
N17 C36 . 1.292(8) ?
N17 C33 . 1.470(8) ?
N18 C37 . 1.289(8) ?
N18 C38 . 1.464(8) ?
N19 C36 . 1.355(8) ?
N19 C35 . 1.464(8) ?
N19 H19 . 0.88 ?
N20 C37 . 1.352(7) ?
N20 C40 . 1.471(7) ?
N20 H20 . 0.88 ?
N21 C44 . 1.291(8) ?
N21 C41B . 1.46(2) ?
N21 C41A . 1.481(18) ?
N22 C45 . 1.279(10) ?
N22 C46A . 1.464(16) ?
N22 C46B . 1.52(2) ?
C1 C2 . 1.514(8) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.515(8) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.512(7) ?
C6 C7 . 1.525(9) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.512(9) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C12 N7A . 1.311(14) ?
C12 N7B . 1.431(17) ?
C12 C13 . 1.510(8) ?
C14 C15 . 1.523(9) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.522(9) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C20 N11A . 1.337(16) ?
C20 N11B . 1.38(2) ?
C20 C21 . 1.515(8) ?
C22 C23 . 1.521(8) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.511(9) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.514(10) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.518(12) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.507(9) ?
C30 C31 . 1.465(11) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.489(10) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.512(10) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.522(11) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 C37 . 1.511(8) ?
C38 C39 . 1.529(9) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 C40 . 1.521(8) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C44 N23A . 1.235(14) ?
C44 C45 . 1.511(9) ?
C44 N23B . 1.515(16) ?
C45 N24B . 1.278(19) ?
C45 N24A . 1.441(14) ?
C9A C10A . 1.53(3) ?
C9A H9A . 0.99 ?
C9A H9AB . 0.99 ?
C10A C11A . 1.518(18) ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C11A N7A . 1.511(17) ?
C11A H11A . 0.99 ?
C11A H11B . 0.99 ?
N7A H7 . 0.88 ?
C17A C18A . 1.59(2) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C18A C19A . 1.57(2) ?
C18A H18A . 0.99 ?
C18A H18B . 0.99 ?
C19A N11A . 1.48(2) ?
C19A H19A . 0.99 ?
C19A H19B . 0.99 ?
N11A H11E . 0.88 ?
C41A C42A . 1.50(2) ?
C41A H41A . 0.99 ?
C41A H41B . 0.99 ?
C42A C43A . 1.53(2) ?
C42A H42A . 0.99 ?
C42A H42B . 0.99 ?
C43A N23A . 1.52(3) ?
C43A H43A . 0.99 ?
C43A H43B . 0.99 ?
C46A C47A . 1.338(18) ?
C46A H46A . 0.99 ?
C46A H46B . 0.99 ?
C47A C48A . 1.742(17) ?
C47A H47A . 0.99 ?
C47A H47B . 0.99 ?
C48A N24A . 1.47(2) ?
C48A H48A . 0.99 ?
C48A H48B . 0.99 ?
N23A H23 . 0.88 ?
N24A H24 . 0.88 ?
C9B C10B . 1.56(4) ?
C9B H9AA . 0.99 ?
C9B H9AC . 0.99 ?
C10B C11B . 1.47(2) ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C11B N7B . 1.43(2) ?
C11B H11C . 0.99 ?
C11B H11D . 0.99 ?
N7B H7D . 0.88 ?
C41B C42B . 1.58(2) ?
C41B H41C . 0.99 ?
C41B H41D . 0.99 ?
C17B C18B . 1.43(3) ?
C17B H17C . 0.99 ?
C17B H17D . 0.99 ?
C18B C19B . 1.38(3) ?
C18B H18C . 0.99 ?
C18B H18D . 0.99 ?
C19B N11B . 1.44(3) ?
C19B H19C . 0.99 ?
C19B H19D . 0.99 ?
N11B H11F . 0.88 ?
C42B C43B . 1.37(3) ?
C42B H42C . 0.99 ?
C42B H42D . 0.99 ?
C43B N23B . 1.43(4) ?
C43B H43C . 0.99 ?
C43B H43D . 0.99 ?
C46B C47B . 1.81(2) ?
C46B H46C . 0.99 ?
C46B H46D . 0.99 ?
C47B C48B . 1.32(2) ?
C47B H47C . 0.99 ?
C47B H47D . 0.99 ?
C48B N24B . 1.45(3) ?
C48B H48C . 0.99 ?
C48B H48D . 0.99 ?
N23B H23D . 0.88 ?
N24B H24D . 0.88 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
_cod_duplicate_entry 7707815
