# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_msn361
_database_code_depnum_ccdc_archive 'CCDC 1953032'
loop_
_audit_author_name
_audit_author_address
'Brian Newell'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-05-05 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Co(H2bip)2Br2]'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H180 Br8 Co4 N48 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         2993.91

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   9.7019(12)
_cell_length_b                   19.475(2)
_cell_length_c                   35.316(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.429(6)
_cell_angle_gamma                90
_cell_volume                     6672.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.1701
_cell_measurement_theta_max      27.8682
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent dark pink'
_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072

_exptl_absorpt_coefficient_mu    2.949
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.53

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Kappa APEXII'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            151106
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             13633
_reflns_number_gt                11926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1667
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_number_reflns         13633
_refine_ls_number_parameters     717
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+61.0559P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.740
_refine_diff_density_min         -1.790
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'APEX3 v2019.1-0'

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 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 ?

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 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_msn378
_database_code_depnum_ccdc_archive 'CCDC 1953031'
loop_
_audit_author_name
_audit_author_address
'Brian Newell'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            msn378
_chemical_formula_moiety         'C16 H28 Cl2 Co N8'
_chemical_formula_sum            'C16 H28 Cl2 Co N8'
_chemical_formula_iupac          ?
_chemical_formula_weight         462.29

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   13.1785(4)
_cell_length_b                   9.3729(3)
_cell_length_c                   16.2115(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.098(2)
_cell_angle_gamma                90
_cell_volume                     1982.49(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.5164
_cell_measurement_theta_max      33.1724
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent light pink'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964

_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.589933
_exptl_absorpt_correction_T_max  0.746545

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            7648
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_full        33.27
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             7648
_reflns_number_gt                7194
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0580
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_number_reflns         7648
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+0.4280P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'APEX3 v2019.1-0'

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 0.5 0.52464(2) 0.25 0.01013(4) Uani d T P S 1 . .
Co Co2 0 1.04546(2) 0.25 0.01039(4) Uani d T P S 1 . .
Cl Cl1 0.46911(2) 0.71554(3) 0.35790(2) 0.01358(5) Uani d . . . 1 . .
Cl Cl2 0.05877(2) 1.23383(3) 0.36227(2) 0.01582(5) Uani d . . . 1 . .
N N1 0.34191(7) 0.51259(10) 0.21252(6) 0.01199(15) Uani d . . . 1 . .
N N2 0.45260(7) 0.37696(9) 0.33484(6) 0.01218(15) Uani d . . . 1 . .
N N3 0.18820(7) 0.44632(10) 0.26095(6) 0.01467(17) Uani d . . . 1 . .
H H3 0.1617(15) 0.3856(19) 0.2893(12) 0.027(5) Uiso d . . . 1 . .
N N4 0.30651(8) 0.27965(11) 0.38232(7) 0.01728(18) Uani d . . . 1 . .
H H4 0.2384(15) 0.2689(19) 0.3754(12) 0.027(5) Uiso d . . . 1 . .
N N5 0.14713(7) 1.02795(9) 0.21544(6) 0.01200(15) Uani d . . . 1 . .
N N6 0.07382(7) 0.89432(9) 0.33629(6) 0.01231(15) Uani d . . . 1 . .
N N7 0.31206(7) 0.93306(11) 0.25604(7) 0.01658(18) Uani d . . . 1 . .
H H7 0.3486(15) 0.876(2) 0.2861(12) 0.030(5) Uiso d . . . 1 . .
N N8 0.23351(7) 0.78651(11) 0.38288(6) 0.01631(17) Uani d . . . 1 . .
H H8 0.2970(15) 0.7707(19) 0.3757(11) 0.024(4) Uiso d . . . 1 . .
C C1 0.51744(8) 0.30502(12) 0.40282(7) 0.01470(18) Uani d . . . 1 . .
H H1A 0.526487 0.367749 0.452443 0.018 Uiso calc U . R 1 . .
H H1AB 0.585881 0.287696 0.386258 0.018 Uiso calc U . R 1 . .
C C2 0.47144(9) 0.16325(12) 0.42528(7) 0.01662(19) Uani d . . . 1 . .
H H2A 0.468837 0.096174 0.377856 0.02 Uiso calc U . R 1 . .
H H2AB 0.514709 0.120436 0.473864 0.02 Uiso calc U . R 1 . .
C C3 0.36384(9) 0.18877(13) 0.44590(7) 0.01699(19) Uani d . . . 1 . .
H H3A 0.328001 0.09638 0.448434 0.02 Uiso calc U . R 1 . .
H H3AB 0.367741 0.235252 0.501096 0.02 Uiso calc U . R 1 . .
C C4 0.35453(8) 0.36105(11) 0.33099(6) 0.01142(16) Uani d . . . 1 . .
C C5 0.29090(8) 0.44460(10) 0.26302(7) 0.01093(16) Uani d . . . 1 . .
C C6 0.28487(8) 0.59098(12) 0.14271(7) 0.01448(18) Uani d . . . 1 . .
H H6A 0.321832 0.5837 0.09378 0.017 Uiso calc U . R 1 . .
H H6AB 0.281852 0.693072 0.15784 0.017 Uiso calc U . R 1 . .
C C7 0.17626(8) 0.53471(11) 0.11927(7) 0.01447(18) Uani d . . . 1 . .
H H7A 0.137311 0.599076 0.077906 0.017 Uiso calc U . R 1 . .
H H7AB 0.178374 0.438951 0.093801 0.017 Uiso calc U . R 1 . .
C C8 0.12334(8) 0.52584(12) 0.19654(8) 0.01598(19) Uani d . . . 1 . .
H H8A 0.111003 0.623057 0.216847 0.019 Uiso calc U . R 1 . .
H H8AB 0.056336 0.477349 0.182918 0.019 Uiso calc U . R 1 . .
C C9 0.18322(8) 1.10084(11) 0.14485(7) 0.01434(18) Uani d . . . 1 . .
H H9A 0.204805 1.199002 0.161691 0.017 Uiso calc U . R 1 . .
H H9AB 0.126114 1.107721 0.098297 0.017 Uiso calc U . R 1 . .
C C10 0.27278(9) 1.02255(11) 0.11510(8) 0.01651(19) Uani d . . . 1 . .
H H10A 0.249499 0.929046 0.091079 0.02 Uiso calc U . R 1 . .
H H10B 0.299586 1.079059 0.071302 0.02 Uiso calc U . R 1 . .
C C11 0.35649(9) 1.00076(13) 0.18831(8) 0.0189(2) Uani d . . . 1 . .
H H11A 0.411278 0.939568 0.171478 0.023 Uiso calc U . R 1 . .
H H11B 0.387009 1.093804 0.207037 0.023 Uiso calc U . R 1 . .
C C12 0.21207(8) 0.94919(10) 0.26280(7) 0.01106(16) Uani d . . . 1 . .
C C13 0.16982(7) 0.87094(10) 0.33168(6) 0.01117(16) Uani d . . . 1 . .
C C14 0.03146(9) 0.82628(12) 0.40521(7) 0.01615(19) Uani d . . . 1 . .
H H14A -0.04335 0.813614 0.389515 0.019 Uiso calc U . R 1 . .
H H14B 0.042524 0.889362 0.454642 0.019 Uiso calc U . R 1 . .
C C15 0.08060(8) 0.68170(12) 0.42761(7) 0.01677(19) Uani d . . . 1 . .
H H15A 0.053975 0.642495 0.477068 0.02 Uiso calc U . R 1 . .
H H15B 0.062643 0.614428 0.380749 0.02 Uiso calc U . R 1 . .
C C16 0.19642(8) 0.69694(12) 0.44609(7) 0.01498(18) Uani d . . . 1 . .
H H16A 0.215446 0.740389 0.501785 0.018 Uiso calc U . R 1 . .
H H16B 0.228824 0.601606 0.446483 0.018 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . 2.0894(9) ?
Co1 N1 2_655 2.0894(9) ?
Co1 N2 . 2.1071(9) ?
Co1 N2 2_655 2.1071(9) ?
Co1 Cl1 . 2.5744(3) ?
Co1 Cl1 2_655 2.5744(3) ?
Co2 N5 2 2.0992(9) ?
Co2 N5 . 2.0992(9) ?
Co2 N6 2 2.1276(9) ?
Co2 N6 . 2.1276(9) ?
Co2 Cl2 . 2.5754(3) ?
Co2 Cl2 2 2.5754(3) ?
N1 C5 . 1.2974(13) ?
N1 C6 . 1.4650(14) ?
N2 C4 . 1.2937(13) ?
N2 C1 . 1.4608(14) ?
N3 C5 . 1.3491(13) ?
N3 C8 . 1.4577(15) ?
N3 H3 . 0.838(19) ?
N4 C4 . 1.3504(13) ?
N4 C3 . 1.4626(15) ?
N4 H4 . 0.89(2) ?
N5 C12 . 1.2968(13) ?
N5 C9 . 1.4683(13) ?
N6 C13 . 1.2965(13) ?
N6 C14 . 1.4638(14) ?
N7 C12 . 1.3460(13) ?
N7 C11 . 1.4603(14) ?
N7 H7 . 0.83(2) ?
N8 C13 . 1.3503(14) ?
N8 C16 . 1.4611(14) ?
N8 H8 . 0.873(19) ?
C1 C2 . 1.5258(15) ?
C1 H1A . 0.99 ?
C1 H1AB . 0.99 ?
C2 C3 . 1.5210(16) ?
C2 H2A . 0.99 ?
C2 H2AB . 0.99 ?
C3 H3A . 0.99 ?
C3 H3AB . 0.99 ?
C4 C5 . 1.5068(14) ?
C6 C7 . 1.5225(15) ?
C6 H6A . 0.99 ?
C6 H6AB . 0.99 ?
C7 C8 . 1.5194(16) ?
C7 H7A . 0.99 ?
C7 H7AB . 0.99 ?
C8 H8A . 0.99 ?
C8 H8AB . 0.99 ?
C9 C10 . 1.5246(15) ?
C9 H9A . 0.99 ?
C9 H9AB . 0.99 ?
C10 C11 . 1.5161(18) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.5067(14) ?
C14 C15 . 1.5236(16) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.5203(16) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?

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 N1 . 2_655 173.80(5) ?
N1 Co1 N2 . . 77.24(3) ?
N1 Co1 N2 2_655 . 98.62(4) ?
N1 Co1 N2 . 2_655 98.62(4) ?
N1 Co1 N2 2_655 2_655 77.24(3) ?
N2 Co1 N2 . 2_655 97.87(5) ?
N1 Co1 Cl1 . . 89.34(3) ?
N1 Co1 Cl1 2_655 . 94.97(3) ?
N2 Co1 Cl1 . . 85.60(3) ?
N2 Co1 Cl1 2_655 . 171.84(2) ?
N1 Co1 Cl1 . 2_655 94.97(3) ?
N1 Co1 Cl1 2_655 2_655 89.34(3) ?
N2 Co1 Cl1 . 2_655 171.84(2) ?
N2 Co1 Cl1 2_655 2_655 85.60(3) ?
Cl1 Co1 Cl1 . 2_655 91.941(13) ?
N5 Co2 N5 2 . 171.03(5) ?
N5 Co2 N6 2 2 76.67(3) ?
N5 Co2 N6 . 2 97.26(3) ?
N5 Co2 N6 2 . 97.27(3) ?
N5 Co2 N6 . . 76.67(3) ?
N6 Co2 N6 2 . 96.51(5) ?
N5 Co2 Cl2 2 . 93.56(3) ?
N5 Co2 Cl2 . . 92.59(3) ?
N6 Co2 Cl2 2 . 170.15(2) ?
N6 Co2 Cl2 . . 85.85(3) ?
N5 Co2 Cl2 2 2 92.59(3) ?
N5 Co2 Cl2 . 2 93.56(3) ?
N6 Co2 Cl2 2 2 85.85(3) ?
N6 Co2 Cl2 . 2 170.15(2) ?
Cl2 Co2 Cl2 . 2 93.444(14) ?
C5 N1 C6 . . 118.60(9) ?
C5 N1 Co1 . . 115.29(7) ?
C6 N1 Co1 . . 125.43(7) ?
C4 N2 C1 . . 117.22(9) ?
C4 N2 Co1 . . 115.49(7) ?
C1 N2 Co1 . . 126.86(7) ?
C5 N3 C8 . . 120.59(9) ?
C5 N3 H3 . . 118.2(13) ?
C8 N3 H3 . . 119.5(13) ?
C4 N4 C3 . . 121.52(9) ?
C4 N4 H4 . . 122.3(12) ?
C3 N4 H4 . . 115.7(12) ?
C12 N5 C9 . . 117.85(8) ?
C12 N5 Co2 . . 116.35(7) ?
C9 N5 Co2 . . 125.76(7) ?
C13 N6 C14 . . 116.78(9) ?
C13 N6 Co2 . . 115.74(7) ?
C14 N6 Co2 . . 127.14(7) ?
C12 N7 C11 . . 120.88(9) ?
C12 N7 H7 . . 121.2(13) ?
C11 N7 H7 . . 117.4(14) ?
C13 N8 C16 . . 121.84(9) ?
C13 N8 H8 . . 122.8(12) ?
C16 N8 H8 . . 114.7(12) ?
N2 C1 C2 . . 111.85(9) ?
N2 C1 H1A . . 109.2 ?
C2 C1 H1A . . 109.2 ?
N2 C1 H1AB . . 109.2 ?
C2 C1 H1AB . . 109.2 ?
H1A C1 H1AB . . 107.9 ?
C3 C2 C1 . . 109.25(9) ?
C3 C2 H2A . . 109.8 ?
C1 C2 H2A . . 109.8 ?
C3 C2 H2AB . . 109.8 ?
C1 C2 H2AB . . 109.8 ?
H2A C2 H2AB . . 108.3 ?
N4 C3 C2 . . 109.98(9) ?
N4 C3 H3A . . 109.7 ?
C2 C3 H3A . . 109.7 ?
N4 C3 H3AB . . 109.7 ?
C2 C3 H3AB . . 109.7 ?
H3A C3 H3AB . . 108.2 ?
N2 C4 N4 . . 125.96(10) ?
N2 C4 C5 . . 115.13(9) ?
N4 C4 C5 . . 118.91(9) ?
N1 C5 N3 . . 125.85(10) ?
N1 C5 C4 . . 115.61(9) ?
N3 C5 C4 . . 118.52(9) ?
N1 C6 C7 . . 112.41(9) ?
N1 C6 H6A . . 109.1 ?
C7 C6 H6A . . 109.1 ?
N1 C6 H6AB . . 109.1 ?
C7 C6 H6AB . . 109.1 ?
H6A C6 H6AB . . 107.9 ?
C8 C7 C6 . . 109.74(9) ?
C8 C7 H7A . . 109.7 ?
C6 C7 H7A . . 109.7 ?
C8 C7 H7AB . . 109.7 ?
C6 C7 H7AB . . 109.7 ?
H7A C7 H7AB . . 108.2 ?
N3 C8 C7 . . 109.12(9) ?
N3 C8 H8A . . 109.9 ?
C7 C8 H8A . . 109.9 ?
N3 C8 H8AB . . 109.9 ?
C7 C8 H8AB . . 109.9 ?
H8A C8 H8AB . . 108.3 ?
N5 C9 C10 . . 111.89(8) ?
N5 C9 H9A . . 109.2 ?
C10 C9 H9A . . 109.2 ?
N5 C9 H9AB . . 109.2 ?
C10 C9 H9AB . . 109.2 ?
H9A C9 H9AB . . 107.9 ?
C11 C10 C9 . . 109.12(10) ?
C11 C10 H10A . . 109.9 ?
C9 C10 H10A . . 109.9 ?
C11 C10 H10B . . 109.9 ?
C9 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
N7 C11 C10 . . 108.81(9) ?
N7 C11 H11A . . 109.9 ?
C10 C11 H11A . . 109.9 ?
N7 C11 H11B . . 109.9 ?
C10 C11 H11B . . 109.9 ?
H11A C11 H11B . . 108.3 ?
N5 C12 N7 . . 126.00(10) ?
N5 C12 C13 . . 115.72(9) ?
N7 C12 C13 . . 118.28(9) ?
N6 C13 N8 . . 126.21(9) ?
N6 C13 C12 . . 115.21(9) ?
N8 C13 C12 . . 118.57(9) ?
N6 C14 C15 . . 111.99(9) ?
N6 C14 H14A . . 109.2 ?
C15 C14 H14A . . 109.2 ?
N6 C14 H14B . . 109.2 ?
C15 C14 H14B . . 109.2 ?
H14A C14 H14B . . 107.9 ?
C16 C15 C14 . . 110.16(9) ?
C16 C15 H15A . . 109.6 ?
C14 C15 H15A . . 109.6 ?
C16 C15 H15B . . 109.6 ?
C14 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
N8 C16 C15 . . 109.97(9) ?
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 ?

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
C4 N2 C1 C2 . . . . 33.67(13) ?
Co1 N2 C1 C2 . . . . -154.26(7) ?
N2 C1 C2 C3 . . . . -55.70(12) ?
C4 N4 C3 C2 . . . . -18.95(15) ?
C1 C2 C3 N4 . . . . 47.03(13) ?
C1 N2 C4 N4 . . . . -2.59(16) ?
Co1 N2 C4 N4 . . . . -175.57(9) ?
C1 N2 C4 C5 . . . . 176.38(9) ?
Co1 N2 C4 C5 . . . . 3.41(12) ?
C3 N4 C4 N2 . . . . -5.17(18) ?
C3 N4 C4 C5 . . . . 175.89(10) ?
C6 N1 C5 N3 . . . . -4.71(16) ?
Co1 N1 C5 N3 . . . . 166.30(9) ?
C6 N1 C5 C4 . . . . 177.35(9) ?
Co1 N1 C5 C4 . . . . -11.64(12) ?
C8 N3 C5 N1 . . . . 1.97(17) ?
C8 N3 C5 C4 . . . . 179.87(9) ?
N2 C4 C5 N1 . . . . 5.51(14) ?
N4 C4 C5 N1 . . . . -175.44(10) ?
N2 C4 C5 N3 . . . . -172.59(10) ?
N4 C4 C5 N3 . . . . 6.46(15) ?
C5 N1 C6 C7 . . . . -22.93(14) ?
Co1 N1 C6 C7 . . . . 167.05(7) ?
N1 C6 C7 C8 . . . . 50.98(12) ?
C5 N3 C8 C7 . . . . 27.60(14) ?
C6 C7 C8 N3 . . . . -51.95(12) ?
C12 N5 C9 C10 . . . . 26.15(14) ?
Co2 N5 C9 C10 . . . . -156.31(8) ?
N5 C9 C10 C11 . . . . -54.02(12) ?
C12 N7 C11 C10 . . . . -26.08(15) ?
C9 C10 C11 N7 . . . . 52.48(12) ?
C9 N5 C12 N7 . . . . 3.59(16) ?
Co2 N5 C12 N7 . . . . -174.18(9) ?
C9 N5 C12 C13 . . . . -177.03(9) ?
Co2 N5 C12 C13 . . . . 5.20(12) ?
C11 N7 C12 N5 . . . . -3.50(18) ?
C11 N7 C12 C13 . . . . 177.14(10) ?
C14 N6 C13 N8 . . . . 2.11(16) ?
Co2 N6 C13 N8 . . . . 175.83(9) ?
C14 N6 C13 C12 . . . . -176.77(9) ?
Co2 N6 C13 C12 . . . . -3.05(11) ?
C16 N8 C13 N6 . . . . 6.96(17) ?
C16 N8 C13 C12 . . . . -174.19(9) ?
N5 C12 C13 N6 . . . . -1.39(14) ?
N7 C12 C13 N6 . . . . 178.04(10) ?
N5 C12 C13 N8 . . . . 179.64(10) ?
N7 C12 C13 N8 . . . . -0.93(15) ?
C13 N6 C14 C15 . . . . -33.44(14) ?
Co2 N6 C14 C15 . . . . 153.67(8) ?
N6 C14 C15 C16 . . . . 54.95(13) ?
C13 N8 C16 C15 . . . . 16.37(15) ?
C14 C15 C16 N8 . . . . -45.08(13) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3 Cl2 1_545 0.838(19) 2.391(19) 3.2193(10) 170.0(17) ?
N4 H4 Cl2 1_545 0.89(2) 2.37(2) 3.2634(10) 177.4(17) ?
N7 H7 Cl1 . 0.83(2) 2.37(2) 3.1943(10) 171.9(18) ?
N8 H8 Cl1 . 0.873(19) 2.383(19) 3.2558(10) 177.2(16) ?
C3 H3AB Cl1 3_666 0.99 2.95 3.7142(12) 135.2 ?
C8 H8AB Cl2 2_545 0.99 2.78 3.6763(12) 150.7 ?
C9 H9AB Cl2 2 0.99 2.86 3.4109(11) 115.9 ?
C11 H11A Cl1 2_655 0.99 2.71 3.6708(12) 164.3 ?


# start Validation Reply Form
_vrf_PLAT416_msn378              
;
PROBLEM: Short Intra D-H..H-D       H3       ..H4       .       1.94 Ang.  
RESPONSE: Short Intra D-H..H-D is due to the sterics of the ligand.
;
_vrf_PLAT480_msn378              
;
PROBLEM: Long H...A H-Bond Reported H3AB     ..CL1      .       2.95 Ang.  
RESPONSE: Longer H...A H-Bonds are known when the acceptor is a haolgen.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_msn376
_database_code_depnum_ccdc_archive 'CCDC 1953035'
loop_
_audit_author_name
_audit_author_address
'Brian Newell'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H162 Br8 Co4 N42 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         3035.87

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0908(6)
_cell_length_b                   36.845(2)
_cell_length_c                   18.3609(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.755(3)
_cell_angle_gamma                90
_cell_volume                     6779.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.2110
_cell_measurement_theta_max      20.6667
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3096

_exptl_absorpt_coefficient_mu    2.901
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_T_max  0.7455

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'Bruker Kappa APEXII'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            78576
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             11540
_reflns_number_gt                7228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1404
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_number_reflns         11540
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+11.4140P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'APEX3 v2019.1-0'

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 1.3978(2) 0.24681(4) 0.55223(6) 0.0624(5) Uani d . P . 0.938(5) A 1
Br Br1A 1.341(3) 0.2354(6) 0.5584(10) 0.0624(5) Uani d . P . 0.062(5) A -1
Br Br2 0.39332(15) 0.41911(3) 0.44002(9) 0.0412(4) Uani d . P . 0.982(5) B 2
Br Br2A 0.441(7) 0.4264(15) 0.467(4) 0.0412(4) Uani d . P . 0.018(5) B -2
Br Br3 0.5863(3) 0.35607(3) -0.21419(15) 0.0680(6) Uani d . P . 0.891(7) C 3
Br Br3A 0.528(2) 0.3569(3) -0.2430(10) 0.0680(6) Uani d . P . 0.109(7) C -3
Br Br4 -0.28524(10) 0.45602(2) 0.08650(16) 0.0351(4) Uani d . P . 0.953(8) D 4
Br Br4A -0.297(2) 0.4540(5) 0.117(2) 0.0351(4) Uani d . P . 0.047(8) D -4
Co Co1 1.01471(8) 0.39614(2) 0.64542(4) 0.0313(2) Uani d . . . 1.0 . .
O O1 0.5995(18) 0.2578(4) 0.4284(8) 0.153(7) Uani d . P . 0.5 . .
Co Co2 0.29269(8) 0.35285(2) 0.11235(5) 0.0368(2) Uani d . . . 1.0 . .
N N1 1.1809(5) 0.43238(13) 0.6735(3) 0.0335(12) Uani d . . . 1.0 . .
N N2 0.9714(5) 0.42314(12) 0.7439(2) 0.0307(12) Uani d . . . 1.0 . .
N N3 0.8876(5) 0.43553(12) 0.5905(3) 0.0325(12) Uani d . . . 1.0 . .
N N4 0.8335(5) 0.36822(12) 0.6213(3) 0.0309(12) Uani d . . . 1.0 . .
N N5 0.6652(5) 0.44708(12) 0.5417(3) 0.0434(14) Uani d . . . 1.0 . .
H H5 0.586226 0.437247 0.529374 0.052 Uiso calc U . R 1.0 E 1
N N6 0.6152(5) 0.37335(12) 0.5596(3) 0.0356(12) Uani d . . . 1.0 . .
H H6 0.555692 0.387895 0.536012 0.043 Uiso calc U . R 1.0 . .
N N7 1.0910(4) 0.37219(12) 0.5553(2) 0.0287(11) Uani d . . . 1.0 . .
N N8 1.1277(5) 0.35276(13) 0.6935(3) 0.0380(13) Uani d . . . 1.0 . .
N N9 1.2057(5) 0.32103(13) 0.5188(3) 0.0417(13) Uani d . . . 1.0 . .
H H9A 1.25033 0.301268 0.53309 0.05 Uiso calc U . R 1.0 . .
N N10 1.2643(5) 0.30346(14) 0.6681(3) 0.0478(15) Uani d . . . 1.0 . .
H H10A 1.299144 0.29126 0.633833 0.057 Uiso calc U . R 1.0 . .
N N11 0.4681(5) 0.36042(14) 0.1881(3) 0.0446(14) Uani d . . . 1.0 . .
N N12 0.2773(5) 0.31165(14) 0.1943(3) 0.0441(14) Uani d . . . 1.0 . .
N N13 0.1907(5) 0.39033(13) 0.1754(3) 0.0343(12) Uani d . . . 1.0 . .
N N14 0.0996(5) 0.35434(13) 0.0557(3) 0.0353(13) Uani d . . . 1.0 . .
N N15 -0.0234(5) 0.41465(14) 0.1861(3) 0.0459(14) Uani d . . . 1.0 . .
H H15 -0.107178 0.415933 0.166567 0.055 Uiso calc U . R 1.0 . .
N N16 -0.1076(5) 0.38396(14) 0.0480(3) 0.0452(14) Uani d . . . 1.0 . .
H H16 -0.158944 0.398812 0.069688 0.054 Uiso calc U . R 1.0 . .
N N17 0.3558(5) 0.38764(12) 0.0335(3) 0.0325(12) Uani d . . . 1.0 . .
N N18 0.3856(5) 0.31759(13) 0.0437(3) 0.0426(14) Uani d . . . 1.0 . .
N N19 0.4607(5) 0.39019(13) -0.0747(3) 0.0423(14) Uani d . . . 1.0 . .
N N20 0.4997(6) 0.31549(14) -0.0623(3) 0.0528(16) Uani d . . . 1.0 . .
C C1 1.2895(6) 0.43401(17) 0.6373(3) 0.0413(17) Uani d . . . 1.0 . .
H H1 1.292962 0.419179 0.595203 0.05 Uiso calc U . R 1.0 . .
C C2 1.3959(6) 0.45658(17) 0.6595(3) 0.0407(16) Uani d . . . 1.0 . .
H H2 1.471914 0.456551 0.633425 0.049 Uiso calc U . R 1.0 . .
C C3 1.3927(6) 0.47916(16) 0.7192(3) 0.0375(16) Uani d . . . 1.0 . .
C C4 1.2802(6) 0.47732(15) 0.7556(3) 0.0307(14) Uani d . . . 1.0 . .
H H4 1.273752 0.492353 0.797067 0.037 Uiso calc U . R 1.0 . .
C C5 1.1769(6) 0.45377(15) 0.7321(3) 0.0269(14) Uani d . . . 1.0 . .
C C6 1.0537(5) 0.44996(14) 0.7691(3) 0.0262(13) Uani d . . . 1.0 . .
C C7 1.0238(6) 0.47311(15) 0.8250(3) 0.0297(14) Uani d . . . 1.0 . .
H H7 1.084561 0.49183 0.841772 0.036 Uiso calc U . R 1.0 . .
C C8 0.9065(6) 0.46908(16) 0.8562(3) 0.0318(15) Uani d . . . 1.0 . .
C C9 0.8218(6) 0.44146(16) 0.8290(3) 0.0362(16) Uani d . . . 1.0 . .
H H9 0.739461 0.437821 0.848202 0.043 Uiso calc U . R 1.0 . .
C C10 0.8569(6) 0.41916(16) 0.7738(3) 0.0372(16) Uani d . . . 1.0 . .
H H10 0.797676 0.40022 0.756316 0.045 Uiso calc U . R 1.0 . .
C C11 1.5066(6) 0.50457(18) 0.7440(4) 0.0492(18) Uani d . . . 1.0 . .
H H11A 1.485613 0.518291 0.7869 0.074 Uiso calc U . R 1.0 . .
H H11B 1.519876 0.521431 0.704218 0.074 Uiso calc U . R 1.0 . .
H H11C 1.588343 0.490463 0.757004 0.074 Uiso calc U . R 1.0 . .
C C12 0.8693(7) 0.49418(18) 0.9143(3) 0.0480(18) Uani d . . . 1.0 . .
H H12A 0.783005 0.505482 0.89789 0.072 Uiso calc U . R 1.0 . .
H H12B 0.937612 0.51306 0.923558 0.072 Uiso calc U . R 1.0 . .
H H12C 0.862842 0.480494 0.959479 0.072 Uiso calc U . R 1.0 . .
C C13 0.9127(15) 0.4752(4) 0.5865(9) 0.039(2) Uani d . P . 0.66(2) F 1
H H13A 1.008137 0.479532 0.581752 0.047 Uiso calc U P R 0.66(2) F 1
H H13B 0.891912 0.486995 0.632303 0.047 Uiso calc U P R 0.66(2) F 1
C C14 0.8266(10) 0.4920(3) 0.5209(9) 0.039(2) Uani d . P . 0.66(2) F 1
H H14A 0.844131 0.518434 0.518694 0.047 Uiso calc U P R 0.66(2) F 1
H H14B 0.848308 0.480836 0.474785 0.047 Uiso calc U P R 0.66(2) F 1
C C15 0.6820(13) 0.4854(3) 0.5302(8) 0.039(2) Uani d . P . 0.66(2) F 1
H H15A 0.657128 0.499287 0.572702 0.047 Uiso calc U P R 0.66(2) F 1
H H15B 0.624192 0.49344 0.485758 0.047 Uiso calc U P R 0.66(2) F 1
C C13A 0.933(4) 0.4731(9) 0.572(2) 0.056(3) Uani d . P . 0.34(2) F -1
H H13C 1.001186 0.481697 0.611993 0.068 Uiso calc U P R 0.34(2) F -1
H H13D 0.974659 0.472432 0.526214 0.068 Uiso calc U P R 0.34(2) F -1
C C14A 0.821(2) 0.4981(6) 0.565(2) 0.056(3) Uani d . P . 0.34(2) F -1
H H14C 0.85089 0.521922 0.547831 0.068 Uiso calc U P R 0.34(2) F -1
H H14D 0.788537 0.501571 0.612975 0.068 Uiso calc U P R 0.34(2) F -1
C C15A 0.706(3) 0.4835(7) 0.5090(17) 0.056(3) Uani d . P . 0.34(2) F -1
H H15C 0.629544 0.500718 0.503936 0.068 Uiso calc U P R 0.34(2) F -1
H H15D 0.735945 0.479828 0.460173 0.068 Uiso calc U P R 0.34(2) F -1
C C16 0.7660(6) 0.42597(15) 0.5705(3) 0.0301(14) Uani d . . . 1.0 . .
C C17 0.7364(6) 0.38631(15) 0.5844(3) 0.0270(14) Uani d . . . 1.0 . .
C C18 0.5808(6) 0.33546(16) 0.5711(4) 0.0450(17) Uani d . . . 1.0 . .
H H18A 0.51619 0.326879 0.529924 0.054 Uiso calc U . R 1.0 . .
H H18B 0.53919 0.333038 0.617059 0.054 Uiso calc U . R 1.0 . .
C C19 0.7069(6) 0.31300(16) 0.5757(4) 0.0443(17) Uani d . . . 1.0 . .
H H19A 0.742147 0.312875 0.527548 0.053 Uiso calc U . R 1.0 . .
H H19B 0.687602 0.287646 0.588785 0.053 Uiso calc U . R 1.0 . .
C C20 0.8104(6) 0.32951(15) 0.6342(3) 0.0409(17) Uani d . . . 1.0 . .
H H20A 0.779235 0.326508 0.68298 0.049 Uiso calc U . R 1.0 . .
H H20B 0.895664 0.316197 0.63454 0.049 Uiso calc U . R 1.0 . .
C C21 1.0601(6) 0.38290(15) 0.4798(3) 0.0363(15) Uani d . . . 1.0 . .
H H21A 1.127116 0.400847 0.467668 0.044 Uiso calc U . R 1.0 . .
H H21B 0.971788 0.394965 0.473673 0.044 Uiso calc U . R 1.0 . .
C C22 1.0577(7) 0.35200(19) 0.4272(4) 0.0536(19) Uani d . . . 1.0 . .
H H22A 1.048852 0.361506 0.376454 0.064 Uiso calc U . R 1.0 . .
H H22B 0.979291 0.336459 0.432335 0.064 Uiso calc U . R 1.0 . .
C C23 1.1829(7) 0.32965(18) 0.4409(4) 0.0514(19) Uani d . . . 1.0 . .
H H23A 1.173094 0.307015 0.411737 0.062 Uiso calc U . R 1.0 . .
H H23B 1.259642 0.343422 0.426192 0.062 Uiso calc U . R 1.0 . .
C C24 1.1598(6) 0.34264(15) 0.5693(3) 0.0321(15) Uani d . . . 1.0 . .
C C25 1.1846(6) 0.33261(15) 0.6490(3) 0.0341(15) Uani d . . . 1.0 . .
C C26 1.2929(8) 0.29209(19) 0.7448(4) 0.057(2) Uani d . . . 1.0 . .
H H26A 1.380334 0.301912 0.765977 0.068 Uiso calc U . R 1.0 . .
H H26B 1.297163 0.265275 0.74765 0.068 Uiso calc U . R 1.0 . .
C C27 1.1872(8) 0.3055(2) 0.7868(4) 0.069(2) Uani d . . . 1.0 . .
H H27A 1.216886 0.302745 0.839859 0.082 Uiso calc U . R 1.0 . .
H H27B 1.106194 0.290528 0.774907 0.082 Uiso calc U . R 1.0 . .
C C28 1.1527(8) 0.34438(19) 0.7712(4) 0.055(2) Uani d . . . 1.0 . .
H H28A 1.072264 0.350589 0.79472 0.066 Uiso calc U . R 1.0 . .
H H28B 1.226847 0.359799 0.79368 0.066 Uiso calc U . R 1.0 . .
C C29 0.5527(7) 0.38931(18) 0.1866(4) 0.0461(17) Uani d . . . 1.0 . .
H H29 0.551665 0.402477 0.14204 0.055 Uiso calc U . R 1.0 . .
C C30 0.6397(7) 0.4005(2) 0.2463(4) 0.0528(19) Uani d . . . 1.0 . .
H H30 0.698222 0.42031 0.241204 0.063 Uiso calc U . R 1.0 . .
C C31 0.6426(7) 0.3830(2) 0.3138(4) 0.057(2) Uani d . . . 1.0 . .
C C32 0.5554(7) 0.3523(2) 0.3151(4) 0.059(2) Uani d . . . 1.0 . .
H H32 0.554661 0.338637 0.358915 0.071 Uiso calc U . R 1.0 . .
C C33 0.4720(7) 0.34257(19) 0.2526(4) 0.0446(17) Uani d . . . 1.0 . .
C C34 0.3785(7) 0.31069(19) 0.2500(4) 0.0506(19) Uani d . . . 1.0 . .
C C35 0.3949(7) 0.2823(2) 0.2992(4) 0.061(2) Uani d . . . 1.0 . .
H H35 0.46794 0.282125 0.33686 0.074 Uiso calc U . R 1.0 . .
C C36 0.3024(9) 0.2534(2) 0.2929(4) 0.059(2) Uani d . . . 1.0 . .
C C37 0.1974(8) 0.25533(17) 0.2392(4) 0.051(2) Uani d . . . 1.0 . .
H H37 0.132072 0.236652 0.234596 0.062 Uiso calc U . R 1.0 . .
C C38 0.1856(7) 0.28507(17) 0.1902(4) 0.0463(18) Uani d . . . 1.0 . .
H H38 0.110992 0.286297 0.15355 0.056 Uiso calc U . R 1.0 . .
C C39 0.7300(7) 0.3948(3) 0.3785(4) 0.082(3) Uani d . . . 1.0 . .
H H39A 0.756708 0.373705 0.409338 0.123 Uiso calc U . R 1.0 . .
H H39B 0.682472 0.412149 0.40647 0.123 Uiso calc U . R 1.0 . .
H H39C 0.80959 0.406412 0.363198 0.123 Uiso calc U . R 1.0 . .
C C40 0.3245(9) 0.2215(2) 0.3432(5) 0.092(3) Uani d . . . 1.0 . .
H H40A 0.257251 0.202834 0.328509 0.137 Uiso calc U . R 1.0 . .
H H40B 0.316836 0.229121 0.393653 0.137 Uiso calc U . R 1.0 . .
H H40C 0.413733 0.211467 0.340375 0.137 Uiso calc U . R 1.0 . .
C C41 0.2409(7) 0.40798(18) 0.2453(3) 0.0457(18) Uani d . . . 1.0 . .
H H41A 0.335273 0.414973 0.243964 0.055 Uiso calc U . R 1.0 . .
H H41B 0.237774 0.390326 0.285742 0.055 Uiso calc U . R 1.0 . .
C C42 0.1622(7) 0.4411(2) 0.2611(4) 0.0525(19) Uani d . . . 1.0 . .
H H42A 0.192837 0.449951 0.311212 0.063 Uiso calc U . R 1.0 . .
H H42B 0.178361 0.460587 0.226061 0.063 Uiso calc U . R 1.0 . .
C C43 0.0190(7) 0.43329(17) 0.2552(3) 0.0445(17) Uani d . . . 1.0 . .
H H43A -0.000188 0.417845 0.296851 0.053 Uiso calc U . R 1.0 . .
H H43B -0.031538 0.456222 0.257364 0.053 Uiso calc U . R 1.0 . .
C C44 0.0664(6) 0.39525(16) 0.1519(3) 0.0330(15) Uani d . . . 1.0 . .
C C45 0.0172(6) 0.37678(16) 0.0805(3) 0.0308(14) Uani d . . . 1.0 . .
C C46 -0.1590(7) 0.36764(19) -0.0221(3) 0.0491(18) Uani d . . . 1.0 . .
H H46A -0.222509 0.384368 -0.050324 0.059 Uiso calc U . R 1.0 . .
H H46B -0.206244 0.344704 -0.013984 0.059 Uiso calc U . R 1.0 . .
C C47 -0.0436(7) 0.36048(18) -0.0629(3) 0.0466(18) Uani d . . . 1.0 . .
H H47A -0.004352 0.383813 -0.076405 0.056 Uiso calc U . R 1.0 . .
H H47B -0.074033 0.347202 -0.108711 0.056 Uiso calc U . R 1.0 . .
C C48 0.0607(6) 0.33848(16) -0.0173(3) 0.0392(16) Uani d . . . 1.0 . .
H H48A 0.026016 0.313652 -0.011398 0.047 Uiso calc U . R 1.0 . .
H H48B 0.140728 0.336526 -0.04356 0.047 Uiso calc U . R 1.0 . .
C C49 0.3264(6) 0.42659(15) 0.0278(3) 0.0384(16) Uani d . . . 1.0 . .
H H49A 0.397676 0.440182 0.057847 0.046 Uiso calc U . R 1.0 . .
H H49B 0.241248 0.431436 0.047879 0.046 Uiso calc U . R 1.0 . .
C C50 0.3158(7) 0.44019(17) -0.0507(4) 0.0499(19) Uani d . . . 1.0 . .
H H50A 0.236822 0.429378 -0.07984 0.06 Uiso calc U . R 1.0 . .
H H50B 0.305696 0.466917 -0.051735 0.06 Uiso calc U . R 1.0 . .
C C51 0.4418(7) 0.42942(16) -0.0830(4) 0.0442(17) Uani d . . . 1.0 . .
H H51A 0.433834 0.436086 -0.135562 0.053 Uiso calc U . R 1.0 . .
H H51B 0.519535 0.442394 -0.057261 0.053 Uiso calc U . R 1.0 . .
C C52 0.4148(6) 0.37334(15) -0.0176(3) 0.0322(15) Uani d . . . 1.0 . .
C C53 0.4343(6) 0.33249(16) -0.0114(3) 0.0368(16) Uani d . . . 1.0 . .
C C54 0.488(3) 0.2758(7) -0.0739(14) 0.039(2) Uani d . P . 0.320(15) G 1
H H54A 0.562123 0.265916 -0.098592 0.047 Uiso calc U P R 0.320(15) G 1
H H54B 0.401479 0.268996 -0.101938 0.047 Uiso calc U P R 0.320(15) G 1
C C55 0.497(3) 0.2625(5) 0.0158(13) 0.039(2) Uani d . P . 0.320(15) G 1
H H55A 0.501658 0.235676 0.01945 0.047 Uiso calc U P R 0.320(15) G 1
H H55B 0.578314 0.272716 0.044204 0.047 Uiso calc U P R 0.320(15) G 1
C C56 0.383(3) 0.2754(8) 0.0430(18) 0.039(2) Uani d . P . 0.320(15) G 1
H H56A 0.379015 0.266181 0.093371 0.047 Uiso calc U P R 0.320(15) G 1
H H56B 0.302285 0.266814 0.011715 0.047 Uiso calc U P R 0.320(15) G 1
C C54A 0.4149(16) 0.2793(4) 0.0569(9) 0.056(3) Uani d . P . 0.680(15) G -1
H H54C 0.345007 0.268395 0.083545 0.068 Uiso calc U P R 0.680(15) G -1
H H54D 0.501577 0.276817 0.08784 0.068 Uiso calc U P R 0.680(15) G -1
C C55A 0.4205(15) 0.2584(3) -0.0189(8) 0.056(3) Uani d . P . 0.680(15) G -1
H H55C 0.439061 0.232325 -0.010135 0.068 Uiso calc U P R 0.680(15) G -1
H H55D 0.334853 0.260944 -0.050804 0.068 Uiso calc U P R 0.680(15) G -1
C C56A 0.5299(13) 0.2757(3) -0.0531(8) 0.056(3) Uani d . P . 0.680(15) G -1
H H56C 0.537485 0.264536 -0.101494 0.068 Uiso calc U P R 0.680(15) G -1
H H56D 0.615649 0.272308 -0.021714 0.068 Uiso calc U P R 0.680(15) G -1
N N1_1 1.3210(17) 0.2029(3) 0.8192(12) 0.219(11) Uani d . . . 1.0 . .
C C1_1 1.339(3) 0.1879(5) 0.7510(19) 0.247(19) Uani d . . . 1.0 . .
C C2_1 1.305(3) 0.1776(5) 0.6890(13) 0.29(2) Uani d . . . 1.0 . .
H H2A_1 1.364126 0.157882 0.676966 0.434 Uiso calc U . R 1.0 . .
H H2B_1 1.311659 0.197823 0.654794 0.434 Uiso calc U . R 1.0 . .
H H2C_1 1.213151 0.16891 0.685033 0.434 Uiso calc U . R 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br1 Br1A . 0.73(3) ?
Br2 Br2A . 0.70(10) ?
Br3 Br3A . 0.74(2) ?
Br4 Br4A . 0.59(4) ?
Co1 N8 . 2.098(5) ?
Co1 N4 . 2.100(5) ?
Co1 N7 . 2.100(4) ?
Co1 N3 . 2.113(5) ?
Co1 N2 . 2.153(5) ?
Co1 N1 . 2.158(5) ?
Co2 N17 . 2.089(5) ?
Co2 N14 . 2.099(5) ?
Co2 N18 . 2.105(5) ?
Co2 N11 . 2.137(5) ?
Co2 N13 . 2.141(5) ?
Co2 N12 . 2.156(5) ?
N1 C5 . 1.339(7) ?
N1 C1 . 1.348(7) ?
N2 C6 . 1.338(7) ?
N2 C10 . 1.344(7) ?
N3 C16 . 1.287(7) ?
N3 C13 . 1.488(15) ?
N3 C13A . 1.51(3) ?
N4 C17 . 1.306(7) ?
N4 C20 . 1.469(7) ?
N5 C16 . 1.340(7) ?
N5 C15 . 1.442(12) ?
N5 C15A . 1.55(3) ?
N5 H5 . 0.88 ?
N6 C17 . 1.341(7) ?
N6 C18 . 1.460(7) ?
N6 H6 . 0.88 ?
N7 C24 . 1.301(7) ?
N7 C21 . 1.439(7) ?
N8 C25 . 1.288(7) ?
N8 C28 . 1.452(8) ?
N9 C24 . 1.345(7) ?
N9 C23 . 1.456(8) ?
N9 H9A . 0.88 ?
N10 C25 . 1.363(7) ?
N10 C26 . 1.465(8) ?
N10 H10A . 0.88 ?
N11 C33 . 1.351(8) ?
N11 C29 . 1.367(8) ?
N12 C38 . 1.343(8) ?
N12 C34 . 1.359(8) ?
N13 C44 . 1.290(7) ?
N13 C41 . 1.476(8) ?
N14 C45 . 1.293(7) ?
N14 C48 . 1.473(7) ?
N15 C44 . 1.365(7) ?
N15 C43 . 1.461(7) ?
N15 H15 . 0.88 ?
N16 C45 . 1.355(7) ?
N16 C46 . 1.460(7) ?
N16 H16 . 0.88 ?
N17 C52 . 1.281(7) ?
N17 C49 . 1.467(7) ?
N18 C53 . 1.299(7) ?
N18 C54A . 1.454(15) ?
N18 C56 . 1.55(3) ?
N19 C52 . 1.347(7) ?
N19 C51 . 1.464(7) ?
N20 C53 . 1.358(7) ?
N20 C54 . 1.48(3) ?
N20 C56A . 1.502(13) ?
C1 C2 . 1.381(8) ?
C1 H1 . 0.95 ?
C2 C3 . 1.380(8) ?
C2 H2 . 0.95 ?
C3 C4 . 1.386(8) ?
C3 C11 . 1.511(8) ?
C4 C5 . 1.385(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.491(8) ?
C6 C7 . 1.395(7) ?
C7 C8 . 1.382(8) ?
C7 H7 . 0.95 ?
C8 C9 . 1.384(8) ?
C8 C12 . 1.492(8) ?
C9 C10 . 1.382(8) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14A . 1.28(2) ?
C13 C14 . 1.53(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C14A . 0.84(3) ?
C14 C15A . 1.26(3) ?
C14 C15 . 1.508(19) ?
C14 C13A . 1.52(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C14A . 1.54(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C13A C14A . 1.45(4) ?
C13A H13C . 0.99 ?
C13A H13D . 0.99 ?
C14A C15A . 1.55(5) ?
C14A H14C . 0.99 ?
C14A H14D . 0.99 ?
C15A H15C . 0.99 ?
C15A H15D . 0.99 ?
C16 C17 . 1.519(7) ?
C18 C19 . 1.512(8) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.533(8) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.491(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.504(9) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.501(8) ?
C26 C27 . 1.474(9) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.492(9) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C30 . 1.385(9) ?
C29 H29 . 0.95 ?
C30 C31 . 1.394(9) ?
C30 H30 . 0.95 ?
C31 C32 . 1.435(10) ?
C31 C39 . 1.459(10) ?
C32 C33 . 1.389(9) ?
C32 H32 . 0.95 ?
C33 C34 . 1.504(9) ?
C34 C35 . 1.379(9) ?
C35 C36 . 1.410(10) ?
C35 H35 . 0.95 ?
C36 C37 . 1.362(10) ?
C36 C40 . 1.497(9) ?
C37 C38 . 1.413(9) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C42 . 1.504(9) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 C43 . 1.465(9) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C45 . 1.508(8) ?
C46 C47 . 1.481(9) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.503(8) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.518(8) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 C51 . 1.517(9) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.520(8) ?
C54 C56A . 0.54(3) ?
C54 C55A . 1.43(3) ?
C54 C55 . 1.71(4) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C55A . 0.96(2) ?
C55 C54A . 1.34(2) ?
C55 C56 . 1.40(4) ?
C55 C56A . 1.43(2) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C55A . 1.39(3) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C54A C55A . 1.60(2) ?
C54A H54C . 0.99 ?
C54A H54D . 0.99 ?
C55A C56A . 1.477(18) ?
C55A H55C . 0.99 ?
C55A H55D . 0.99 ?
C56A H56C . 0.99 ?
C56A H56D . 0.99 ?
N1_1 C1_1 . 1.40(3) ?
C1_1 C2_1 . 1.21(4) ?
C2_1 H2A_1 . 0.98 ?
C2_1 H2B_1 . 0.98 ?
C2_1 H2C_1 . 0.98 ?

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
N8 Co1 N4 . . 97.61(19) ?
N8 Co1 N7 . . 77.31(19) ?
N4 Co1 N7 . . 91.07(18) ?
N8 Co1 N3 . . 173.7(2) ?
N4 Co1 N3 . . 76.76(18) ?
N7 Co1 N3 . . 99.82(18) ?
N8 Co1 N2 . . 98.78(18) ?
N4 Co1 N2 . . 98.39(18) ?
N7 Co1 N2 . . 170.21(18) ?
N3 Co1 N2 . . 84.93(18) ?
N8 Co1 N1 . . 90.13(19) ?
N4 Co1 N1 . . 170.62(18) ?
N7 Co1 N1 . . 95.81(18) ?
N3 Co1 N1 . . 95.74(18) ?
N2 Co1 N1 . . 75.09(18) ?
N17 Co2 N14 . . 88.92(18) ?
N17 Co2 N18 . . 76.71(18) ?
N14 Co2 N18 . . 99.9(2) ?
N17 Co2 N11 . . 94.25(19) ?
N14 Co2 N11 . . 165.7(2) ?
N18 Co2 N11 . . 94.4(2) ?
N17 Co2 N13 . . 100.61(18) ?
N14 Co2 N13 . . 76.93(19) ?
N18 Co2 N13 . . 176.0(2) ?
N11 Co2 N13 . . 88.8(2) ?
N17 Co2 N12 . . 165.67(19) ?
N14 Co2 N12 . . 103.0(2) ?
N18 Co2 N12 . . 93.25(19) ?
N11 Co2 N12 . . 76.1(2) ?
N13 Co2 N12 . . 89.91(19) ?
C5 N1 C1 . . 118.3(5) ?
C5 N1 Co1 . . 117.4(4) ?
C1 N1 Co1 . . 124.3(4) ?
C6 N2 C10 . . 117.9(5) ?
C6 N2 Co1 . . 116.9(4) ?
C10 N2 Co1 . . 124.2(4) ?
C16 N3 C13 . . 114.6(7) ?
C16 N3 C13A . . 119.6(16) ?
C13 N3 C13A . . 13.7(13) ?
C16 N3 Co1 . . 116.9(4) ?
C13 N3 Co1 . . 127.0(7) ?
C13A N3 Co1 . . 123.5(15) ?
C17 N4 C20 . . 117.1(5) ?
C17 N4 Co1 . . 116.2(4) ?
C20 N4 Co1 . . 126.3(4) ?
C16 N5 C15 . . 122.0(7) ?
C16 N5 C15A . . 115.8(14) ?
C15 N5 C15A . . 18.2(11) ?
C16 N5 H5 . . 119.0 ?
C15 N5 H5 . . 119.0 ?
C15A N5 H5 . . 122.0 ?
C17 N6 C18 . . 120.9(5) ?
C17 N6 H6 . . 119.5 ?
C18 N6 H6 . . 119.5 ?
C24 N7 C21 . . 118.1(5) ?
C24 N7 Co1 . . 115.6(4) ?
C21 N7 Co1 . . 125.8(4) ?
C25 N8 C28 . . 117.6(5) ?
C25 N8 Co1 . . 115.6(4) ?
C28 N8 Co1 . . 126.8(4) ?
C24 N9 C23 . . 121.4(5) ?
C24 N9 H9A . . 119.3 ?
C23 N9 H9A . . 119.3 ?
C25 N10 C26 . . 121.1(5) ?
C25 N10 H10A . . 119.4 ?
C26 N10 H10A . . 119.4 ?
C33 N11 C29 . . 116.3(6) ?
C33 N11 Co2 . . 116.3(4) ?
C29 N11 Co2 . . 124.1(4) ?
C38 N12 C34 . . 118.3(6) ?
C38 N12 Co2 . . 125.5(5) ?
C34 N12 Co2 . . 115.8(4) ?
C44 N13 C41 . . 116.7(5) ?
C44 N13 Co2 . . 114.8(4) ?
C41 N13 Co2 . . 128.1(4) ?
C45 N14 C48 . . 117.4(5) ?
C45 N14 Co2 . . 116.1(4) ?
C48 N14 Co2 . . 125.0(4) ?
C44 N15 C43 . . 120.3(5) ?
C44 N15 H15 . . 119.9 ?
C43 N15 H15 . . 119.9 ?
C45 N16 C46 . . 121.6(5) ?
C45 N16 H16 . . 119.2 ?
C46 N16 H16 . . 119.2 ?
C52 N17 C49 . . 117.2(5) ?
C52 N17 Co2 . . 117.4(4) ?
C49 N17 Co2 . . 125.0(4) ?
C53 N18 C54A . . 116.8(8) ?
C53 N18 C56 . . 115.1(13) ?
C54A N18 C56 . . 15.4(13) ?
C53 N18 Co2 . . 116.2(4) ?
C54A N18 Co2 . . 126.5(8) ?
C56 N18 Co2 . . 127.8(13) ?
C52 N19 C51 . . 118.9(5) ?
C53 N20 C54 . . 121.1(12) ?
C53 N20 C56A . . 118.8(7) ?
C54 N20 C56A . . 20.7(10) ?
N1 C1 C2 . . 122.0(6) ?
N1 C1 H1 . . 119.0 ?
C2 C1 H1 . . 119.0 ?
C3 C2 C1 . . 120.5(6) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 116.8(6) ?
C2 C3 C11 . . 121.7(6) ?
C4 C3 C11 . . 121.5(6) ?
C5 C4 C3 . . 120.7(6) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
N1 C5 C4 . . 121.7(5) ?
N1 C5 C6 . . 114.6(5) ?
C4 C5 C6 . . 123.7(5) ?
N2 C6 C7 . . 121.8(5) ?
N2 C6 C5 . . 115.4(5) ?
C7 C6 C5 . . 122.8(5) ?
C8 C7 C6 . . 120.6(6) ?
C8 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
C7 C8 C9 . . 116.8(5) ?
C7 C8 C12 . . 122.0(6) ?
C9 C8 C12 . . 121.2(5) ?
C10 C9 C8 . . 120.1(5) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
N2 C10 C9 . . 122.8(6) ?
N2 C10 H10 . . 118.6 ?
C9 C10 H10 . . 118.6 ?
C3 C11 H11A . . 109.5 ?
C3 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C3 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C8 C12 H12A . . 109.5 ?
C8 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C8 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14A C13 N3 . . 122.8(15) ?
C14A C13 C14 . . 33.4(15) ?
N3 C13 C14 . . 110.6(12) ?
C14A C13 H13A . . 122.8 ?
N3 C13 H13A . . 109.5 ?
C14 C13 H13A . . 109.5 ?
C14A C13 H13B . . 76.2 ?
N3 C13 H13B . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 108.1 ?
C14A C14 C15A . . 94.(3) ?
C14A C14 C15 . . 76.3(19) ?
C15A C14 C15 . . 17.2(16) ?
C14A C14 C13A . . 69.(2) ?
C15A C14 C13A . . 127.(2) ?
C15 C14 C13A . . 118.7(16) ?
C14A C14 C13 . . 56.7(18) ?
C15A C14 C13 . . 119.2(18) ?
C15 C14 C13 . . 108.3(12) ?
C13A C14 C13 . . 13.5(13) ?
C14A C14 H14A . . 79.2 ?
C15A C14 H14A . . 114.3 ?
C15 C14 H14A . . 110.0 ?
C13A C14 H14A . . 111.1 ?
C13 C14 H14A . . 110.0 ?
C14A C14 H14B . . 166.7 ?
C15A C14 H14B . . 93.1 ?
C15 C14 H14B . . 110.0 ?
C13A C14 H14B . . 97.5 ?
C13 C14 H14B . . 110.0 ?
H14A C14 H14B . . 108.4 ?
N5 C15 C14 . . 107.9(9) ?
N5 C15 C14A . . 110.7(11) ?
C14 C15 C14A . . 32.0(11) ?
N5 C15 H15A . . 110.1 ?
C14 C15 H15A . . 110.1 ?
C14A C15 H15A . . 79.8 ?
N5 C15 H15B . . 110.1 ?
C14 C15 H15B . . 110.1 ?
C14A C15 H15B . . 131.9 ?
H15A C15 H15B . . 108.4 ?
C14A C13A N3 . . 110.(2) ?
C14A C13A C14 . . 32.9(14) ?
N3 C13A C14 . . 110.(2) ?
C14A C13A H13C . . 109.6 ?
N3 C13A H13C . . 109.6 ?
C14 C13A H13C . . 133.7 ?
C14A C13A H13D . . 109.6 ?
N3 C13A H13D . . 109.6 ?
C14 C13A H13D . . 79.5 ?
H13C C13A H13D . . 108.1 ?
C14 C14A C13 . . 90.(3) ?
C14 C14A C13A . . 78.(3) ?
C13 C14A C13A . . 13.2(18) ?
C14 C14A C15 . . 72.(2) ?
C13 C14A C15 . . 121.3(18) ?
C13A C14A C15 . . 121.(2) ?
C14 C14A C15A . . 54.(2) ?
C13 C14A C15A . . 116.(2) ?
C13A C14A C15A . . 111.(3) ?
C15 C14A C15A . . 18.0(11) ?
C14 C14A H14C . . 83.1 ?
C13 C14A H14C . . 116.6 ?
C13A C14A H14C . . 109.4 ?
C15 C14A H14C . . 115.7 ?
C15A C14A H14C . . 109.4 ?
C14 C14A H14D . . 162.9 ?
C13 C14A H14D . . 96.3 ?
C13A C14A H14D . . 109.4 ?
C15 C14A H14D . . 91.4 ?
C15A C14A H14D . . 109.4 ?
H14C C14A H14D . . 108.0 ?
C14 C15A N5 . . 116.(2) ?
C14 C15A C14A . . 32.7(14) ?
N5 C15A C14A . . 105.(2) ?
C14 C15A H15C . . 125.8 ?
N5 C15A H15C . . 110.8 ?
C14A C15A H15C . . 110.8 ?
C14 C15A H15D . . 78.1 ?
N5 C15A H15D . . 110.8 ?
C14A C15A H15D . . 110.8 ?
H15C C15A H15D . . 108.9 ?
N3 C16 N5 . . 127.4(5) ?
N3 C16 C17 . . 114.5(5) ?
N5 C16 C17 . . 118.0(5) ?
N4 C17 N6 . . 126.3(5) ?
N4 C17 C16 . . 115.3(5) ?
N6 C17 C16 . . 118.4(5) ?
N6 C18 C19 . . 108.5(5) ?
N6 C18 H18A . . 110.0 ?
C19 C18 H18A . . 110.0 ?
N6 C18 H18B . . 110.0 ?
C19 C18 H18B . . 110.0 ?
H18A C18 H18B . . 108.4 ?
C18 C19 C20 . . 108.7(5) ?
C18 C19 H19A . . 109.9 ?
C20 C19 H19A . . 109.9 ?
C18 C19 H19B . . 109.9 ?
C20 C19 H19B . . 109.9 ?
H19A C19 H19B . . 108.3 ?
N4 C20 C19 . . 112.3(5) ?
N4 C20 H20A . . 109.1 ?
C19 C20 H20A . . 109.1 ?
N4 C20 H20B . . 109.1 ?
C19 C20 H20B . . 109.1 ?
H20A C20 H20B . . 107.9 ?
N7 C21 C22 . . 113.5(5) ?
N7 C21 H21A . . 108.9 ?
C22 C21 H21A . . 108.9 ?
N7 C21 H21B . . 108.9 ?
C22 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
C21 C22 C23 . . 111.1(6) ?
C21 C22 H22A . . 109.4 ?
C23 C22 H22A . . 109.4 ?
C21 C22 H22B . . 109.4 ?
C23 C22 H22B . . 109.4 ?
H22A C22 H22B . . 108.0 ?
N9 C23 C22 . . 108.4(5) ?
N9 C23 H23A . . 110.0 ?
C22 C23 H23A . . 110.0 ?
N9 C23 H23B . . 110.0 ?
C22 C23 H23B . . 110.0 ?
H23A C23 H23B . . 108.4 ?
N7 C24 N9 . . 125.3(6) ?
N7 C24 C25 . . 115.0(5) ?
N9 C24 C25 . . 119.7(5) ?
N8 C25 N10 . . 125.7(6) ?
N8 C25 C24 . . 116.2(5) ?
N10 C25 C24 . . 118.1(5) ?
N10 C26 C27 . . 109.5(6) ?
N10 C26 H26A . . 109.8 ?
C27 C26 H26A . . 109.8 ?
N10 C26 H26B . . 109.8 ?
C27 C26 H26B . . 109.8 ?
H26A C26 H26B . . 108.2 ?
C26 C27 C28 . . 112.9(6) ?
C26 C27 H27A . . 109.0 ?
C28 C27 H27A . . 109.0 ?
C26 C27 H27B . . 109.0 ?
C28 C27 H27B . . 109.0 ?
H27A C27 H27B . . 107.8 ?
N8 C28 C27 . . 113.7(6) ?
N8 C28 H28A . . 108.8 ?
C27 C28 H28A . . 108.8 ?
N8 C28 H28B . . 108.8 ?
C27 C28 H28B . . 108.8 ?
H28A C28 H28B . . 107.7 ?
N11 C29 C30 . . 123.8(6) ?
N11 C29 H29 . . 118.1 ?
C30 C29 H29 . . 118.1 ?
C29 C30 C31 . . 120.8(7) ?
C29 C30 H30 . . 119.6 ?
C31 C30 H30 . . 119.6 ?
C30 C31 C32 . . 115.5(7) ?
C30 C31 C39 . . 122.3(8) ?
C32 C31 C39 . . 122.3(7) ?
C33 C32 C31 . . 120.2(7) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
N11 C33 C32 . . 123.5(7) ?
N11 C33 C34 . . 113.5(6) ?
C32 C33 C34 . . 123.0(6) ?
N12 C34 C35 . . 122.3(7) ?
N12 C34 C33 . . 114.6(6) ?
C35 C34 C33 . . 123.1(7) ?
C34 C35 C36 . . 119.4(7) ?
C34 C35 H35 . . 120.3 ?
C36 C35 H35 . . 120.3 ?
C37 C36 C35 . . 118.1(6) ?
C37 C36 C40 . . 122.2(8) ?
C35 C36 C40 . . 119.6(8) ?
C36 C37 C38 . . 120.1(7) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
N12 C38 C37 . . 121.6(7) ?
N12 C38 H38 . . 119.2 ?
C37 C38 H38 . . 119.2 ?
C31 C39 H39A . . 109.5 ?
C31 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C31 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C36 C40 H40A . . 109.5 ?
C36 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C36 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
N13 C41 C42 . . 113.0(5) ?
N13 C41 H41A . . 109.0 ?
C42 C41 H41A . . 109.0 ?
N13 C41 H41B . . 109.0 ?
C42 C41 H41B . . 109.0 ?
H41A C41 H41B . . 107.8 ?
C43 C42 C41 . . 111.4(6) ?
C43 C42 H42A . . 109.4 ?
C41 C42 H42A . . 109.4 ?
C43 C42 H42B . . 109.4 ?
C41 C42 H42B . . 109.4 ?
H42A C42 H42B . . 108.0 ?
N15 C43 C42 . . 110.0(5) ?
N15 C43 H43A . . 109.7 ?
C42 C43 H43A . . 109.7 ?
N15 C43 H43B . . 109.7 ?
C42 C43 H43B . . 109.7 ?
H43A C43 H43B . . 108.2 ?
N13 C44 N15 . . 126.3(6) ?
N13 C44 C45 . . 115.8(5) ?
N15 C44 C45 . . 117.9(5) ?
N14 C45 N16 . . 124.9(6) ?
N14 C45 C44 . . 115.8(5) ?
N16 C45 C44 . . 119.3(5) ?
N16 C46 C47 . . 107.5(5) ?
N16 C46 H46A . . 110.2 ?
C47 C46 H46A . . 110.2 ?
N16 C46 H46B . . 110.2 ?
C47 C46 H46B . . 110.2 ?
H46A C46 H46B . . 108.5 ?
C46 C47 C48 . . 110.8(5) ?
C46 C47 H47A . . 109.5 ?
C48 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
C48 C47 H47B . . 109.5 ?
H47A C47 H47B . . 108.1 ?
N14 C48 C47 . . 112.8(5) ?
N14 C48 H48A . . 109.0 ?
C47 C48 H48A . . 109.0 ?
N14 C48 H48B . . 109.0 ?
C47 C48 H48B . . 109.0 ?
H48A C48 H48B . . 107.8 ?
N17 C49 C50 . . 112.4(5) ?
N17 C49 H49A . . 109.1 ?
C50 C49 H49A . . 109.1 ?
N17 C49 H49B . . 109.1 ?
C50 C49 H49B . . 109.1 ?
H49A C49 H49B . . 107.8 ?
C51 C50 C49 . . 108.4(5) ?
C51 C50 H50A . . 110.0 ?
C49 C50 H50A . . 110.0 ?
C51 C50 H50B . . 110.0 ?
C49 C50 H50B . . 110.0 ?
H50A C50 H50B . . 108.4 ?
N19 C51 C50 . . 108.8(5) ?
N19 C51 H51A . . 109.9 ?
C50 C51 H51A . . 109.9 ?
N19 C51 H51B . . 109.9 ?
C50 C51 H51B . . 109.9 ?
H51A C51 H51B . . 108.3 ?
N17 C52 N19 . . 127.7(5) ?
N17 C52 C53 . . 114.8(5) ?
N19 C52 C53 . . 117.4(5) ?
N18 C53 N20 . . 126.9(5) ?
N18 C53 C52 . . 114.7(5) ?
N20 C53 C52 . . 118.3(5) ?
C56A C54 C55A . . 84.(4) ?
C56A C54 N20 . . 82.(4) ?
C55A C54 N20 . . 112.1(18) ?
C56A C54 C55 . . 51.(4) ?
C55A C54 C55 . . 34.0(9) ?
N20 C54 C55 . . 98.6(17) ?
C56A C54 H54A . . 75.2 ?
C55A C54 H54A . . 127.4 ?
N20 C54 H54A . . 112.0 ?
C55 C54 H54A . . 112.0 ?
C56A C54 H54B . . 160.7 ?
C55A C54 H54B . . 78.1 ?
N20 C54 H54B . . 112.0 ?
C55 C54 H54B . . 112.0 ?
H54A C54 H54B . . 109.7 ?
C55A C55 C54A . . 86.(2) ?
C55A C55 C56 . . 69.5(19) ?
C54A C55 C56 . . 17.2(15) ?
C55A C55 C56A . . 73.5(18) ?
C54A C55 C56A . . 124.2(17) ?
C56 C55 C56A . . 119.(2) ?
C55A C55 C54 . . 56.8(16) ?
C54A C55 C54 . . 116.(2) ?
C56 C55 C54 . . 107.(2) ?
C56A C55 C54 . . 16.8(11) ?
C55A C55 H55A . . 85.1 ?
C54A C55 H55A . . 116.7 ?
C56 C55 H55A . . 110.3 ?
C56A C55 H55A . . 112.8 ?
C54 C55 H55A . . 110.3 ?
C55A C55 H55B . . 164.6 ?
C54A C55 H55B . . 93.2 ?
C56 C55 H55B . . 110.3 ?
C56A C55 H55B . . 94.3 ?
C54 C55 H55B . . 110.3 ?
H55A C55 H55B . . 108.6 ?
C55A C56 C55 . . 40.1(14) ?
C55A C56 N18 . . 117.(2) ?
C55 C56 N18 . . 109.(2) ?
C55A C56 H56A . . 130.7 ?
C55 C56 H56A . . 109.8 ?
N18 C56 H56A . . 109.8 ?
C55A C56 H56B . . 70.5 ?
C55 C56 H56B . . 109.8 ?
N18 C56 H56B . . 109.8 ?
H56A C56 H56B . . 108.3 ?
C55 C54A N18 . . 118.9(14) ?
C55 C54A C55A . . 36.7(11) ?
N18 C54A C55A . . 110.5(12) ?
C55 C54A H54C . . 127.9 ?
N18 C54A H54C . . 109.6 ?
C55A C54A H54C . . 109.6 ?
C55 C54A H54D . . 73.3 ?
N18 C54A H54D . . 109.6 ?
C55A C54A H54D . . 109.6 ?
H54C C54A H54D . . 108.1 ?
C55 C55A C56 . . 70.(2) ?
C55 C55A C54 . . 89.2(19) ?
C56 C55A C54 . . 125.1(17) ?
C55 C55A C56A . . 68.2(15) ?
C56 C55A C56A . . 116.4(16) ?
C54 C55A C56A . . 21.2(11) ?
C55 C55A C54A . . 56.9(15) ?
C56 C55A C54A . . 13.8(14) ?
C54 C55A C54A . . 117.9(14) ?
C56A C55A C54A . . 105.6(12) ?
C55 C55A H55C . . 85.4 ?
C56 C55A H55C . . 111.7 ?
C54 C55A H55C . . 116.9 ?
C56A C55A H55C . . 110.6 ?
C54A C55A H55C . . 110.6 ?
C55 C55A H55D . . 164.6 ?
C56 C55A H55D . . 97.9 ?
C54 C55A H55D . . 89.7 ?
C56A C55A H55D . . 110.6 ?
C54A C55A H55D . . 110.6 ?
H55C C55A H55D . . 108.8 ?
C54 C56A C55 . . 113.(4) ?
C54 C56A C55A . . 75.(4) ?
C55 C56A C55A . . 38.3(10) ?
C54 C56A N20 . . 78.(4) ?
C55 C56A N20 . . 111.6(12) ?
C55A C56A N20 . . 108.4(10) ?
C54 C56A H56C . . 60.2 ?
C55 C56A H56C . . 134.5 ?
C55A C56A H56C . . 110.0 ?
N20 C56A H56C . . 110.0 ?
C54 C56A H56D . . 168.4 ?
C55 C56A H56D . . 73.5 ?
C55A C56A H56D . . 110.0 ?
N20 C56A H56D . . 110.0 ?
H56C C56A H56D . . 108.4 ?
C2_1 C1_1 N1_1 . . 156.(3) ?
C1_1 C2_1 H2A_1 . . 109.5 ?
C1_1 C2_1 H2B_1 . . 109.5 ?
H2A_1 C2_1 H2B_1 . . 109.5 ?
C1_1 C2_1 H2C_1 . . 109.5 ?
H2A_1 C2_1 H2C_1 . . 109.5 ?
H2B_1 C2_1 H2C_1 . . 109.5 ?

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
C5 N1 C1 C2 . . . . 0.8(9) ?
Co1 N1 C1 C2 . . . . -177.1(5) ?
N1 C1 C2 C3 . . . . -1.7(10) ?
C1 C2 C3 C4 . . . . 1.3(9) ?
C1 C2 C3 C11 . . . . -179.0(6) ?
C2 C3 C4 C5 . . . . -0.1(9) ?
C11 C3 C4 C5 . . . . -179.8(6) ?
C1 N1 C5 C4 . . . . 0.5(8) ?
Co1 N1 C5 C4 . . . . 178.4(4) ?
C1 N1 C5 C6 . . . . -179.5(5) ?
Co1 N1 C5 C6 . . . . -1.5(6) ?
C3 C4 C5 N1 . . . . -0.8(9) ?
C3 C4 C5 C6 . . . . 179.2(5) ?
C10 N2 C6 C7 . . . . 0.4(8) ?
Co1 N2 C6 C7 . . . . 169.4(4) ?
C10 N2 C6 C5 . . . . -178.1(5) ?
Co1 N2 C6 C5 . . . . -9.1(6) ?
N1 C5 C6 N2 . . . . 7.0(7) ?
C4 C5 C6 N2 . . . . -173.0(5) ?
N1 C5 C6 C7 . . . . -171.5(5) ?
C4 C5 C6 C7 . . . . 8.5(8) ?
N2 C6 C7 C8 . . . . -0.2(8) ?
C5 C6 C7 C8 . . . . 178.2(5) ?
C6 C7 C8 C9 . . . . -0.5(8) ?
C6 C7 C8 C12 . . . . -177.8(5) ?
C7 C8 C9 C10 . . . . 0.9(8) ?
C12 C8 C9 C10 . . . . 178.3(6) ?
C6 N2 C10 C9 . . . . 0.0(8) ?
Co1 N2 C10 C9 . . . . -168.1(4) ?
C8 C9 C10 N2 . . . . -0.7(9) ?
C16 N3 C13 C14A . . . . 0.(3) ?
C13A N3 C13 C14A . . . . 114.(10) ?
Co1 N3 C13 C14A . . . . -166.(2) ?
C16 N3 C13 C14 . . . . -35.3(13) ?
C13A N3 C13 C14 . . . . 79.(9) ?
Co1 N3 C13 C14 . . . . 159.0(8) ?
N3 C13 C14 C14A . . . . 119.(2) ?
C14A C13 C14 C15A . . . . -74.(3) ?
N3 C13 C14 C15A . . . . 45.(3) ?
C14A C13 C14 C15 . . . . -59.(2) ?
N3 C13 C14 C15 . . . . 59.8(16) ?
C14A C13 C14 C13A . . . . 159.(8) ?
N3 C13 C14 C13A . . . . -83.(8) ?
C16 N5 C15 C14 . . . . 26.1(16) ?
C15A N5 C15 C14 . . . . -49.(5) ?
C16 N5 C15 C14A . . . . -8.(2) ?
C15A N5 C15 C14A . . . . -83.(6) ?
C14A C14 C15 N5 . . . . -101.(2) ?
C15A C14 C15 N5 . . . . 79.(5) ?
C13A C14 C15 N5 . . . . -44.(2) ?
C13 C14 C15 N5 . . . . -53.1(18) ?
C15A C14 C15 C14A . . . . 180.(100) ?
C13A C14 C15 C14A . . . . 57.(2) ?
C13 C14 C15 C14A . . . . 47.4(18) ?
C16 N3 C13A C14A . . . . 26.(3) ?
C13 N3 C13A C14A . . . . -46.(8) ?
Co1 N3 C13A C14A . . . . -156.(2) ?
C16 N3 C13A C14 . . . . -9.(3) ?
C13 N3 C13A C14 . . . . -81.(9) ?
Co1 N3 C13A C14 . . . . 169.3(12) ?
C15A C14 C13A C14A . . . . -78.(3) ?
C15 C14 C13A C14A . . . . -60.(2) ?
C13 C14 C13A C14A . . . . -19.(7) ?
C14A C14 C13A N3 . . . . 96.(3) ?
C15A C14 C13A N3 . . . . 18.(4) ?
C15 C14 C13A N3 . . . . 36.(3) ?
C13 C14 C13A N3 . . . . 77.(7) ?
C15A C14 C14A C13 . . . . 123.0(17) ?
C15 C14 C14A C13 . . . . 123.2(14) ?
C13A C14 C14A C13 . . . . -5.2(19) ?
C15A C14 C14A C13A . . . . 128.(2) ?
C15 C14 C14A C13A . . . . 128.4(17) ?
C13 C14 C14A C13A . . . . 5.2(19) ?
C15A C14 C14A C15 . . . . -0.2(16) ?
C13A C14 C14A C15 . . . . -128.4(17) ?
C13 C14 C14A C15 . . . . -123.2(14) ?
C15 C14 C14A C15A . . . . 0.2(16) ?
C13A C14 C14A C15A . . . . -128.(2) ?
C13 C14 C14A C15A . . . . -123.0(17) ?
N3 C13 C14A C14 . . . . -78.(3) ?
N3 C13 C14A C13A . . . . -100.(10) ?
C14 C13 C14A C13A . . . . -23.(9) ?
N3 C13 C14A C15 . . . . -9.(5) ?
C14 C13 C14A C15 . . . . 68.(3) ?
N3 C13 C14A C15A . . . . -29.(4) ?
C14 C13 C14A C15A . . . . 49.(3) ?
N3 C13A C14A C14 . . . . -96.(3) ?
N3 C13A C14A C13 . . . . 60.(8) ?
C14 C13A C14A C13 . . . . 157.(9) ?
N3 C13A C14A C15 . . . . -36.(5) ?
C14 C13A C14A C15 . . . . 60.(3) ?
N3 C13A C14A C15A . . . . -53.(4) ?
C14 C13A C14A C15A . . . . 43.(2) ?
N5 C15 C14A C14 . . . . 91.(2) ?
N5 C15 C14A C13 . . . . 12.(4) ?
C14 C15 C14A C13 . . . . -78.(3) ?
N5 C15 C14A C13A . . . . 28.(4) ?
C14 C15 C14A C13A . . . . -63.(3) ?
N5 C15 C14A C15A . . . . 90.(4) ?
C14 C15 C14A C15A . . . . 0.(4) ?
C14A C14 C15A N5 . . . . -76.(3) ?
C15 C14 C15A N5 . . . . -76.(5) ?
C13A C14 C15A N5 . . . . -9.(4) ?
C13 C14 C15A N5 . . . . -22.(3) ?
C15 C14 C15A C14A . . . . -1.(5) ?
C13A C14 C15A C14A . . . . 67.(3) ?
C13 C14 C15A C14A . . . . 53.(2) ?
C16 N5 C15A C14 . . . . -9.(3) ?
C15 N5 C15A C14 . . . . 105.(7) ?
C16 N5 C15A C14A . . . . -42.(3) ?
C15 N5 C15A C14A . . . . 73.(5) ?
C13 C14A C15A C14 . . . . -69.(3) ?
C13A C14A C15A C14 . . . . -56.(3) ?
C15 C14A C15A C14 . . . . 180.(100) ?
C14 C14A C15A N5 . . . . 116.(2) ?
C13 C14A C15A N5 . . . . 47.(4) ?
C13A C14A C15A N5 . . . . 61.(4) ?
C15 C14A C15A N5 . . . . -65.(4) ?
C13 N3 C16 N5 . . . . 5.8(10) ?
C13A N3 C16 N5 . . . . -8.6(17) ?
Co1 N3 C16 N5 . . . . 173.0(5) ?
C13 N3 C16 C17 . . . . -172.0(7) ?
C13A N3 C16 C17 . . . . 173.7(15) ?
Co1 N3 C16 C17 . . . . -4.8(6) ?
C15 N5 C16 N3 . . . . -1.1(11) ?
C15A N5 C16 N3 . . . . 18.5(15) ?
C15 N5 C16 C17 . . . . 176.6(7) ?
C15A N5 C16 C17 . . . . -163.8(13) ?
C20 N4 C17 N6 . . . . 2.8(8) ?
Co1 N4 C17 N6 . . . . 176.0(4) ?
C20 N4 C17 C16 . . . . -178.3(5) ?
Co1 N4 C17 C16 . . . . -5.2(6) ?
C18 N6 C17 N4 . . . . -1.3(9) ?
C18 N6 C17 C16 . . . . 179.9(5) ?
N3 C16 C17 N4 . . . . 6.7(7) ?
N5 C16 C17 N4 . . . . -171.4(5) ?
N3 C16 C17 N6 . . . . -174.4(5) ?
N5 C16 C17 N6 . . . . 7.6(8) ?
C17 N6 C18 C19 . . . . -28.4(8) ?
N6 C18 C19 C20 . . . . 53.5(7) ?
C17 N4 C20 C19 . . . . 25.9(7) ?
Co1 N4 C20 C19 . . . . -146.5(4) ?
C18 C19 C20 N4 . . . . -54.1(7) ?
C24 N7 C21 C22 . . . . 25.3(8) ?
Co1 N7 C21 C22 . . . . -146.2(4) ?
N7 C21 C22 C23 . . . . -51.0(8) ?
C24 N9 C23 C22 . . . . -26.7(8) ?
C21 C22 C23 N9 . . . . 49.7(7) ?
C21 N7 C24 N9 . . . . 0.3(9) ?
Co1 N7 C24 N9 . . . . 172.7(5) ?
C21 N7 C24 C25 . . . . -178.2(5) ?
Co1 N7 C24 C25 . . . . -5.8(6) ?
C23 N9 C24 N7 . . . . 1.1(9) ?
C23 N9 C24 C25 . . . . 179.5(5) ?
C28 N8 C25 N10 . . . . 1.5(9) ?
Co1 N8 C25 N10 . . . . 178.8(5) ?
C28 N8 C25 C24 . . . . -178.3(5) ?
Co1 N8 C25 C24 . . . . -1.1(7) ?
C26 N10 C25 N8 . . . . 0.1(10) ?
C26 N10 C25 C24 . . . . 180.0(6) ?
N7 C24 C25 N8 . . . . 4.6(8) ?
N9 C24 C25 N8 . . . . -174.0(5) ?
N7 C24 C25 N10 . . . . -175.3(5) ?
N9 C24 C25 N10 . . . . 6.1(8) ?
C25 N10 C26 C27 . . . . 22.7(9) ?
N10 C26 C27 C28 . . . . -45.9(9) ?
C25 N8 C28 C27 . . . . -26.3(9) ?
Co1 N8 C28 C27 . . . . 156.7(5) ?
C26 C27 C28 N8 . . . . 49.6(9) ?
C33 N11 C29 C30 . . . . 0.4(9) ?
Co2 N11 C29 C30 . . . . 158.9(5) ?
N11 C29 C30 C31 . . . . -2.2(10) ?
C29 C30 C31 C32 . . . . 3.0(10) ?
C29 C30 C31 C39 . . . . -178.1(7) ?
C30 C31 C32 C33 . . . . -2.3(10) ?
C39 C31 C32 C33 . . . . 178.8(7) ?
C29 N11 C33 C32 . . . . 0.3(9) ?
Co2 N11 C33 C32 . . . . -159.9(5) ?
C29 N11 C33 C34 . . . . -179.0(5) ?
Co2 N11 C33 C34 . . . . 20.8(7) ?
C31 C32 C33 N11 . . . . 0.7(10) ?
C31 C32 C33 C34 . . . . 179.9(6) ?
C38 N12 C34 C35 . . . . 4.5(10) ?
Co2 N12 C34 C35 . . . . -168.4(5) ?
C38 N12 C34 C33 . . . . -176.8(5) ?
Co2 N12 C34 C33 . . . . 10.2(7) ?
N11 C33 C34 N12 . . . . -20.4(8) ?
C32 C33 C34 N12 . . . . 160.3(6) ?
N11 C33 C34 C35 . . . . 158.2(6) ?
C32 C33 C34 C35 . . . . -21.0(10) ?
N12 C34 C35 C36 . . . . -1.5(11) ?
C33 C34 C35 C36 . . . . 180.0(6) ?
C34 C35 C36 C37 . . . . -1.7(11) ?
C34 C35 C36 C40 . . . . 176.3(7) ?
C35 C36 C37 C38 . . . . 1.9(10) ?
C40 C36 C37 C38 . . . . -176.1(6) ?
C34 N12 C38 C37 . . . . -4.3(9) ?
Co2 N12 C38 C37 . . . . 167.9(4) ?
C36 C37 C38 N12 . . . . 1.2(10) ?
C44 N13 C41 C42 . . . . -25.8(8) ?
Co2 N13 C41 C42 . . . . 161.1(4) ?
N13 C41 C42 C43 . . . . 51.9(8) ?
C44 N15 C43 C42 . . . . 24.6(8) ?
C41 C42 C43 N15 . . . . -49.6(7) ?
C41 N13 C44 N15 . . . . -1.2(9) ?
Co2 N13 C44 N15 . . . . 172.8(5) ?
C41 N13 C44 C45 . . . . -179.7(5) ?
Co2 N13 C44 C45 . . . . -5.6(6) ?
C43 N15 C44 N13 . . . . 2.0(9) ?
C43 N15 C44 C45 . . . . -179.6(5) ?
C48 N14 C45 N16 . . . . 7.1(8) ?
Co2 N14 C45 N16 . . . . 174.0(4) ?
C48 N14 C45 C44 . . . . -174.1(5) ?
Co2 N14 C45 C44 . . . . -7.2(6) ?
C46 N16 C45 N14 . . . . -3.0(9) ?
C46 N16 C45 C44 . . . . 178.2(5) ?
N13 C44 C45 N14 . . . . 8.7(8) ?
N15 C44 C45 N14 . . . . -169.9(5) ?
N13 C44 C45 N16 . . . . -172.5(5) ?
N15 C44 C45 N16 . . . . 8.9(8) ?
C45 N16 C46 C47 . . . . -28.4(8) ?
N16 C46 C47 C48 . . . . 53.6(7) ?
C45 N14 C48 C47 . . . . 20.9(7) ?
Co2 N14 C48 C47 . . . . -144.7(4) ?
C46 C47 C48 N14 . . . . -52.3(7) ?
C52 N17 C49 C50 . . . . 24.6(8) ?
Co2 N17 C49 C50 . . . . -149.0(4) ?
N17 C49 C50 C51 . . . . -53.6(7) ?
C52 N19 C51 C50 . . . . -29.6(8) ?
C49 C50 C51 N19 . . . . 54.6(7) ?
C49 N17 C52 N19 . . . . 4.2(9) ?
Co2 N17 C52 N19 . . . . 178.3(5) ?
C49 N17 C52 C53 . . . . -176.1(5) ?
Co2 N17 C52 C53 . . . . -2.0(7) ?
C51 N19 C52 N17 . . . . -1.2(10) ?
C51 N19 C52 C53 . . . . 179.1(5) ?
C54A N18 C53 N20 . . . . 6.4(11) ?
C56 N18 C53 N20 . . . . -10.6(14) ?
Co2 N18 C53 N20 . . . . 179.1(5) ?
C54A N18 C53 C52 . . . . -173.2(8) ?
C56 N18 C53 C52 . . . . 169.8(12) ?
Co2 N18 C53 C52 . . . . -0.4(7) ?
C54 N20 C53 N18 . . . . 19.0(15) ?
C56A N20 C53 N18 . . . . -4.8(12) ?
C54 N20 C53 C52 . . . . -161.4(12) ?
C56A N20 C53 C52 . . . . 174.8(8) ?
N17 C52 C53 N18 . . . . 1.6(8) ?
N19 C52 C53 N18 . . . . -178.6(6) ?
N17 C52 C53 N20 . . . . -178.0(6) ?
N19 C52 C53 N20 . . . . 1.8(9) ?
C53 N20 C54 C56A . . . . -90.(4) ?
C53 N20 C54 C55A . . . . -9.(2) ?
C56A N20 C54 C55A . . . . 80.(4) ?
C53 N20 C54 C55 . . . . -41.9(19) ?
C56A N20 C54 C55 . . . . 48.(3) ?
C56A C54 C55 C55A . . . . -171.(5) ?
N20 C54 C55 C55A . . . . 117.1(19) ?
C56A C54 C55 C54A . . . . 123.(5) ?
C55A C54 C55 C54A . . . . -66.(2) ?
N20 C54 C55 C54A . . . . 51.(3) ?
C56A C54 C55 C56 . . . . 138.(4) ?
C55A C54 C55 C56 . . . . -50.5(19) ?
N20 C54 C55 C56 . . . . 67.(2) ?
C55A C54 C55 C56A . . . . 171.(5) ?
N20 C54 C55 C56A . . . . -72.(4) ?
C54A C55 C56 C55A . . . . 169.(6) ?
C56A C55 C56 C55A . . . . 56.(2) ?
C54 C55 C56 C55A . . . . 43.6(17) ?
C55A C55 C56 N18 . . . . -109.(2) ?
C54A C55 C56 N18 . . . . 60.(5) ?
C56A C55 C56 N18 . . . . -53.(3) ?
C54 C55 C56 N18 . . . . -65.(3) ?
C53 N18 C56 C55A . . . . -6.(2) ?
C54A N18 C56 C55A . . . . -106.(8) ?
Co2 N18 C56 C55A . . . . 163.3(13) ?
C53 N18 C56 C55 . . . . 37.(2) ?
C54A N18 C56 C55 . . . . -63.(6) ?
Co2 N18 C56 C55 . . . . -153.7(17) ?
C55A C55 C54A N18 . . . . -86.(2) ?
C56 C55 C54A N18 . . . . -97.(6) ?
C56A C55 C54A N18 . . . . -19.(4) ?
C54 C55 C54A N18 . . . . -36.(3) ?
C56 C55 C54A C55A . . . . -11.(6) ?
C56A C55 C54A C55A . . . . 67.(3) ?
C54 C55 C54A C55A . . . . 50.1(18) ?
C53 N18 C54A C55 . . . . 5.(2) ?
C56 N18 C54A C55 . . . . 93.(7) ?
Co2 N18 C54A C55 . . . . -166.9(18) ?
C53 N18 C54A C55A . . . . -34.4(14) ?
C56 N18 C54A C55A . . . . 53.(7) ?
Co2 N18 C54A C55A . . . . 153.6(9) ?
C54A C55 C55A C56 . . . . -3.4(17) ?
C56A C55 C55A C56 . . . . -130.6(16) ?
C54 C55 C55A C56 . . . . -128.0(18) ?
C54A C55 C55A C54 . . . . 124.6(14) ?
C56 C55 C55A C54 . . . . 128.0(18) ?
C56A C55 C55A C54 . . . . -2.7(15) ?
C54A C55 C55A C56A . . . . 127.3(13) ?
C56 C55 C55A C56A . . . . 130.6(16) ?
C54 C55 C55A C56A . . . . 2.7(15) ?
C56 C55 C55A C54A . . . . 3.4(17) ?
C56A C55 C55A C54A . . . . -127.3(13) ?
C54 C55 C55A C54A . . . . -124.6(14) ?
N18 C56 C55A C55 . . . . 88.(2) ?
C55 C56 C55A C54 . . . . -74.(2) ?
N18 C56 C55A C54 . . . . 14.(3) ?
C55 C56 C55A C56A . . . . -51.9(18) ?
N18 C56 C55A C56A . . . . 37.(3) ?
C55 C56 C55A C54A . . . . -12.(6) ?
N18 C56 C55A C54A . . . . 77.(6) ?
C56A C54 C55A C55 . . . . 7.(4) ?
N20 C54 C55A C55 . . . . -72.(2) ?
C56A C54 C55A C56 . . . . 72.(5) ?
N20 C54 C55A C56 . . . . -7.(3) ?
C55 C54 C55A C56 . . . . 65.(3) ?
N20 C54 C55A C56A . . . . -79.(4) ?
C55 C54 C55A C56A . . . . -7.(4) ?
C56A C54 C55A C54A . . . . 58.(4) ?
N20 C54 C55A C54A . . . . -21.(3) ?
C55 C54 C55A C54A . . . . 51.3(17) ?
N18 C54A C55A C55 . . . . 111.2(19) ?
C55 C54A C55A C56 . . . . 167.(7) ?
N18 C54A C55A C56 . . . . -82.(7) ?
C55 C54A C55A C54 . . . . -69.(2) ?
N18 C54A C55A C54 . . . . 43.(2) ?
C55 C54A C55A C56A . . . . -50.1(16) ?
N18 C54A C55A C56A . . . . 61.2(17) ?
C55A C54 C56A C55 . . . . -5.(3) ?
N20 C54 C56A C55 . . . . 108.(2) ?
N20 C54 C56A C55A . . . . 113.4(11) ?
C55 C54 C56A C55A . . . . 5.(3) ?
C55A C54 C56A N20 . . . . -113.4(11) ?
C55 C54 C56A N20 . . . . -108.(2) ?
C55A C55 C56A C54 . . . . 8.(4) ?
C54A C55 C56A C54 . . . . -66.(5) ?
C56 C55 C56A C54 . . . . -47.(5) ?
C54A C55 C56A C55A . . . . -74.(3) ?
C56 C55 C56A C55A . . . . -54.(2) ?
C54 C55 C56A C55A . . . . -8.(4) ?
C55A C55 C56A N20 . . . . 92.8(17) ?
C54A C55 C56A N20 . . . . 19.(4) ?
C56 C55 C56A N20 . . . . 38.(3) ?
C54 C55 C56A N20 . . . . 85.(4) ?
C55 C55A C56A C54 . . . . -173.(4) ?
C56 C55A C56A C54 . . . . -120.(4) ?
C54A C55A C56A C54 . . . . -129.(4) ?
C56 C55A C56A C55 . . . . 53.(2) ?
C54 C55A C56A C55 . . . . 173.(4) ?
C54A C55A C56A C55 . . . . 43.8(15) ?
C55 C55A C56A N20 . . . . -101.8(17) ?
C56 C55A C56A N20 . . . . -49.(2) ?
C54 C55A C56A N20 . . . . 71.(4) ?
C54A C55A C56A N20 . . . . -58.0(17) ?
C53 N20 C56A C54 . . . . 102.(4) ?
C53 N20 C56A C55 . . . . -7.(2) ?
C54 N20 C56A C55 . . . . -110.(4) ?
C53 N20 C56A C55A . . . . 33.5(16) ?
C54 N20 C56A C55A . . . . -69.(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N6 H6 Br2^b . 0.88 2.54 3.394(5) 165.0 ?
N6 H6 Br2A^b . 0.88 2.14 3.01(6) 169.0 ?
N9 H9A Br1^a . 0.88 2.50 3.367(5) 169.2 ?
N9 H9A Br1A^a . 0.88 2.62 3.481(17) 167.6 ?
N10 H10A Br1^a . 0.88 2.50 3.373(5) 169.4 ?
N10 H10A Br1A^a . 0.88 2.54 3.364(16) 155.3 ?
N15 H15 Br4^d . 0.88 2.64 3.393(6) 144.8 ?
N15 H15 Br4A^d . 0.88 2.46 3.24(2) 148.2 ?
N16 H16 Br4^d . 0.88 2.50 3.326(5) 156.3 ?
N16 H16 Br4A^d . 0.88 2.67 3.53(3) 168.3 ?


# start Validation Reply Form
_vrf_PLAT416_msn376              
;
PROBLEM: Short Intra D-H..H-D       H5       ..H6       .       1.85 Ang.  
RESPONSE: Short Intra D-H..H-D distance is due to sterics of the ligand.
;
# end Validation Reply Form





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_msn364
_database_code_depnum_ccdc_archive 'CCDC 1953030'
loop_
_audit_author_name
_audit_author_address
'Brian Newell'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            msn364
_chemical_formula_moiety         'C8 H14 Cl2 Co N4'
_chemical_formula_sum            'C8 H14 Cl2 Co N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         296.06

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.4708(16)
_cell_length_b                   7.9414(7)
_cell_length_c                   9.9424(9)
_cell_angle_alpha                90
_cell_angle_beta                 121.725(4)
_cell_angle_gamma                90
_cell_volume                     1173.32(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.7416
_cell_measurement_theta_max      33.2050
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            'translucent dark blue'
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.224
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604

_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.68

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker D8 Kappa APEXII'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            19163
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             1798
_reflns_number_gt                1752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0721
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_number_reflns         1798
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+1.5953P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.942
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'APEX3 v2019.1-0'

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 0.5 0.18617(3) 0.75 0.01318(9) Uani d T P S 0.9682(16) A 1
Co Co2 0.5 0.8456(14) 0.75 0.026(3) Uani d T P S 0.0318(16) A 2
Cl Cl1 0.39411(2) 0.02141(4) 0.55643(4) 0.02292(11) Uani d . . . 1.0 . .
N N1 0.56566(7) 0.37692(14) 0.72004(14) 0.0139(2) Uani d . . . 1.0 . .
H H2 0.532612 0.286685 0.703596 0.017 Uiso calc U P R 0.9682(16) A 1
N N2 0.58598(8) 0.66797(14) 0.77132(15) 0.0144(2) Uani d . . . 1.0 . .
H H1 0.564718 0.76005 0.789284 0.017 Uiso calc U P R 0.0318(16) A 2
C C1 0.64910(9) 0.36796(17) 0.71761(17) 0.0167(2) Uani d . . . 1.0 . .
H H1A 0.6434 0.277837 0.644084 0.02 Uiso calc U . R 1.0 . .
H H1AB 0.699961 0.33877 0.824543 0.02 Uiso calc U . R 1.0 . .
C C2 0.66885(9) 0.53444(17) 0.66591(16) 0.0165(2) Uani d . . . 1.0 . .
H H2A 0.728208 0.528579 0.675802 0.02 Uiso calc U . R 1.0 . .
H H2AB 0.622571 0.556328 0.553689 0.02 Uiso calc U . R 1.0 . .
C C3 0.66887(9) 0.67633(16) 0.76820(17) 0.0153(2) Uani d . . . 1.0 . .
H H3A 0.721842 0.665747 0.876945 0.018 Uiso calc U . R 1.0 . .
H H3AB 0.6725 0.786175 0.724785 0.018 Uiso calc U . R 1.0 . .
C C4 0.54239(8) 0.52251(15) 0.74727(14) 0.0112(2) Uani d . . . 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . 2.0147(11) ?
Co1 N1 2_656 2.0147(11) ?
Co1 Cl1 . 2.2570(4) ?
Co1 Cl1 2_656 2.2570(4) ?
Co1 H2 2_656 1.2045(11) ?
Co2 N2 . 1.989(8) ?
Co2 N2 2_656 1.989(8) ?
Co2 Cl1 1_565 2.309(7) ?
Co2 Cl1 2_666 2.309(7) ?
Co2 H1 2_656 1.195(6) ?
N1 C4 . 1.3004(15) ?
N1 C1 . 1.4722(16) ?
N1 H2 . 0.88 ?
N2 C4 . 1.3342(15) ?
N2 C3 . 1.4662(16) ?
N2 H1 . 0.88 ?
C1 C2 . 1.5224(19) ?
C1 H1A . 0.99 ?
C1 H1AB . 0.99 ?
C2 C3 . 1.5177(19) ?
C2 H2A . 0.99 ?
C2 H2AB . 0.99 ?
C3 H3A . 0.99 ?
C3 H3AB . 0.99 ?
C4 C4 2_656 1.510(2) ?

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 N1 . 2_656 82.49(6) ?
N1 Co1 Cl1 . . 125.80(3) ?
N1 Co1 Cl1 2_656 . 106.67(3) ?
N1 Co1 Cl1 . 2_656 106.67(3) ?
N1 Co1 Cl1 2_656 2_656 125.80(3) ?
Cl1 Co1 Cl1 . 2_656 109.14(2) ?
N1 Co1 H2 . 2_656 88.81(8) ?
N1 Co1 H2 2_656 2_656 12.67(2) ?
Cl1 Co1 H2 . 2_656 111.72(5) ?
Cl1 Co1 H2 2_656 2_656 113.47(6) ?
N2 Co2 N2 . 2_656 89.7(4) ?
N2 Co2 Cl1 . 1_565 138.32(8) ?
N2 Co2 Cl1 2_656 1_565 96.36(4) ?
N2 Co2 Cl1 . 2_666 96.36(4) ?
N2 Co2 Cl1 2_656 2_666 138.32(8) ?
Cl1 Co2 Cl1 1_565 2_666 105.6(4) ?
N2 Co2 H1 . 2_656 99.4(7) ?
N2 Co2 H1 2_656 2_656 14.13(19) ?
Cl1 Co2 H1 1_565 2_656 82.28(19) ?
Cl1 Co2 H1 2_666 2_656 145.27(11) ?
Co1 Cl1 Co2 . 1_545 72.6(2) ?
C4 N1 C1 . . 117.84(11) ?
C4 N1 Co1 . . 111.90(8) ?
C1 N1 Co1 . . 127.72(8) ?
C4 N1 H2 . . 121.1 ?
C1 N1 H2 . . 121.1 ?
Co1 N1 H2 . . 17.5 ?
C4 N2 C3 . . 120.83(10) ?
C4 N2 Co2 . . 105.5(2) ?
C3 N2 Co2 . . 131.6(2) ?
C4 N2 H1 . . 119.6 ?
C3 N2 H1 . . 119.6 ?
Co2 N2 H1 . . 19.4 ?
N1 C1 C2 . . 111.45(11) ?
N1 C1 H1A . . 109.3 ?
C2 C1 H1A . . 109.3 ?
N1 C1 H1AB . . 109.3 ?
C2 C1 H1AB . . 109.3 ?
H1A C1 H1AB . . 108.0 ?
C3 C2 C1 . . 109.80(11) ?
C3 C2 H2A . . 109.7 ?
C1 C2 H2A . . 109.7 ?
C3 C2 H2AB . . 109.7 ?
C1 C2 H2AB . . 109.7 ?
H2A C2 H2AB . . 108.2 ?
N2 C3 C2 . . 109.17(10) ?
N2 C3 H3A . . 109.8 ?
C2 C3 H3A . . 109.8 ?
N2 C3 H3AB . . 109.8 ?
C2 C3 H3AB . . 109.8 ?
H3A C3 H3AB . . 108.3 ?
N1 C4 N2 . . 126.56(11) ?
N1 C4 C4 . 2_656 115.30(7) ?
N2 C4 C4 . 2_656 118.14(7) ?

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
C4 N1 C1 C2 . . . . -28.77(17) ?
Co1 N1 C1 C2 . . . . 170.88(9) ?
N1 C1 C2 C3 . . . . 53.63(15) ?
C4 N2 C3 C2 . . . . 25.82(17) ?
Co2 N2 C3 C2 . . . . -135.43(12) ?
C1 C2 C3 N2 . . . . -50.99(14) ?
C1 N1 C4 N2 . . . . 1.1(2) ?
Co1 N1 C4 N2 . . . . 164.47(11) ?
C1 N1 C4 C4 . . . 2_656 -178.37(13) ?
Co1 N1 C4 C4 . . . 2_656 -15.03(17) ?
C3 N2 C4 N1 . . . . 0.3(2) ?
Co2 N2 C4 N1 . . . . 165.83(12) ?
C3 N2 C4 C4 . . . 2_656 179.75(13) ?
Co2 N2 C4 C4 . . . 2_656 -14.68(17) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H2^a Cl1 . 0.88 2.95 3.8043(11) 163.8 ?
N1 H2^a Cl1 2_656 0.88 2.93 3.4295(12) 118.2 ?
N2 H1^b Cl1 2_666 0.88 2.45 3.2102(12) 144.5 ?
C1 H1A Cl1 5_656 0.99 2.95 3.9233(14) 169.5 ?
C3 H3A Cl1 8_556 0.99 2.97 3.7820(14) 140.3 ?
C3 H3AB Cl1 5_666 0.99 2.84 3.6953(14) 144.6 ?


# start Validation Reply Form
_vrf_PLAT110_msn364              
;
PROBLEM: ADDSYM Detects Potential Lattice Translation...	Check
RESPONSE: The detected lattice translation is due to a disordered Co atom.
;
_vrf_PLAT112_msn364              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem      c.2 	100 %Fit
RESPONSE: See response to _vrf_PLAT110_msn364.
;
_vrf_PLAT480_msn364              
;
PROBLEM: Long H...A H-Bond Reported H1^A     ..CL1      .       2.95 Ang.  
RESPONSE: Long H...A H-Bonds are known when A is a halogen.
;
_vrf_PLAT715_msn364              
;
PROBLEM: D-H     Unknown or Inconsistent Label ..........       H2^B Check 
RESPONSE: Label used to track disorder in the structure.
;
_vrf_PLAT716_msn364              
;
PROBLEM: H...A   Unknown or Inconsistent Label ..........       H2^B Check 
RESPONSE: See response to _vrf_PLATT715_msn364.
;
_vrf_PLAT718_msn364              
;
PROBLEM: D-H..A  Unknown or Inconsistent Label ..........       H2^B Check 
RESPONSE: See response to _vrf_PLATT715_msn364.
;
_vrf_PLAT977_msn364              
;
PROBLEM: Check Negative Difference Density on H1               -0.84 eA-3  
RESPONSE: A Co atom is disordered near H1.
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_msn361_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1999580'
loop_
_audit_author_name
_audit_author_address
'Brian Newell'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Co(H2bip)2Br2]'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H180 Br8 Co4 N48 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         2993.91

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   9.7019(12)
_cell_length_b                   19.475(2)
_cell_length_c                   35.316(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.429(6)
_cell_angle_gamma                90
_cell_volume                     6672.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.1701
_cell_measurement_theta_max      27.8682
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent dark pink'
_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072

_exptl_absorpt_coefficient_mu    2.949
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.53

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Kappa APEXII'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            151106
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             13633
_reflns_number_gt                11926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1667
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_number_reflns         13633
_refine_ls_number_parameters     717
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+61.0559P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.740
_refine_diff_density_min         -1.790
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'APEX3 v2019.1-0'

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 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 ?

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 ?

