# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Co1
_database_code_depnum_ccdc_archive 'CCDC 2156157'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H53 Co2 N12 O6'
_chemical_formula_weight         879.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9935(17)
_cell_length_b                   11.9446(18)
_cell_length_c                   17.140(2)
_cell_angle_alpha                70.849(5)
_cell_angle_beta                 86.836(5)
_cell_angle_gamma                71.907(5)
_cell_volume                     2018.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3687
_cell_measurement_theta_min      2.262
_cell_measurement_theta_max      27.255

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             922
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.883
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14775
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7072
_reflns_number_gt                4939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1224P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7072
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2069
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.72309(6) 0.99489(6) 0.80498(4) 0.0164(2) Uani 1 1 d . . . . .
Co2 Co 0.78882(7) 0.81100(6) 0.65266(4) 0.0185(2) Uani 1 1 d . . . . .
N1 N 0.7292(4) 1.1582(4) 0.7935(2) 0.0192(9) Uani 1 1 d . . . . .
N2 N 0.6884(4) 0.9479(4) 0.9211(2) 0.0185(9) Uani 1 1 d . . . . .
N3 N 0.7561(4) 1.0452(4) 0.6904(2) 0.0158(9) Uani 1 1 d . . . . .
N4 N 0.7146(4) 0.8330(4) 0.8186(2) 0.0174(9) Uani 1 1 d . . . . .
N5 N 0.7817(4) 0.9886(4) 0.6315(2) 0.0197(9) Uani 1 1 d . . . . .
N6 N 0.7491(4) 0.7541(4) 0.7721(2) 0.0165(9) Uani 1 1 d . . . . .
N7 N 0.9764(4) 0.7161(4) 0.6513(2) 0.0223(10) Uani 1 1 d . . . . .
N8 N 1.3666(4) 0.5222(4) 0.6659(3) 0.0284(11) Uani 1 1 d . . . . .
N9 N 0.5401(4) 1.0672(4) 0.7732(2) 0.0182(9) Uani 1 1 d . . . . .
N10 N 0.1538(4) 1.2434(4) 0.6923(3) 0.0273(11) Uani 1 1 d . . . . .
N11 N 0.9123(4) 0.9217(4) 0.8329(2) 0.0188(9) Uani 1 1 d . . . . .
N12 N 1.3096(5) 0.7589(4) 0.8702(3) 0.0301(11) Uani 1 1 d . . . . .
O1 O 0.7439(4) 1.3407(3) 0.6984(2) 0.0258(9) Uani 1 1 d . . . . .
O2 O 0.6429(3) 0.7919(3) 1.02804(19) 0.0242(8) Uani 1 1 d . . . . .
O3 O 0.7141(4) 0.7524(3) 0.5774(2) 0.0244(8) Uani 1 1 d . . . . .
O4 O 0.5427(4) 0.8745(4) 0.6126(3) 0.0465(12) Uani 1 1 d . . . . .
O11 O 0.8001(4) 0.5062(4) 0.5580(2) 0.0384(11) Uani 1 1 d . . . . .
H11C H 0.782928 0.454729 0.601338 0.046 Uiso 1 1 d R U . . .
H11D H 0.775358 0.578029 0.563388 0.046 Uiso 1 1 d R U . . .
O12 O 0.7682(5) 0.5534(4) 0.1101(2) 0.0450(11) Uani 1 1 d . . . . .
H12C H 0.720991 0.627431 0.085612 0.054 Uiso 1 1 d R U . . .
C1 C 0.7224(6) 1.2075(5) 0.8617(3) 0.0265(12) Uani 1 1 d . . . . .
H1A H 0.634315 1.255304 0.865450 0.032 Uiso 1 1 calc R U . . .
H1B H 0.773592 1.263658 0.850086 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7696(6) 1.1056(5) 0.9447(3) 0.0279(13) Uani 1 1 d . . . . .
H2A H 0.856232 1.055830 0.939761 0.033 Uiso 1 1 calc R U . . .
H2B H 0.772942 1.144726 0.985642 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6890(5) 1.0204(5) 0.9756(3) 0.0244(12) Uani 1 1 d . . . . .
H3A H 0.721657 0.963555 1.030477 0.029 Uiso 1 1 calc R U . . .
H3B H 0.601821 1.069526 0.979945 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6695(5) 0.8391(5) 0.9542(3) 0.0187(11) Uani 1 1 d . . . . .
C5 C 0.6929(5) 0.7674(5) 0.8955(3) 0.0194(11) Uani 1 1 d . . . . .
C6 C 0.7121(5) 0.6456(5) 0.9002(3) 0.0221(11) Uani 1 1 d . . . . .
H6 H 0.704024 0.580293 0.945949 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7465(5) 0.6417(5) 0.8213(3) 0.0220(12) Uani 1 1 d . . . . .
C8 C 0.7785(6) 0.5347(5) 0.7891(3) 0.0303(14) Uani 1 1 d . . . . .
H8A H 0.701177 0.528330 0.770114 0.045 Uiso 1 1 calc R U . . .
H8B H 0.820902 0.459099 0.832461 0.045 Uiso 1 1 calc R U . . .
H8C H 0.834009 0.547863 0.744057 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7417(5) 1.2300(5) 0.7190(3) 0.0229(12) Uani 1 1 d . . . . .
C10 C 0.7603(5) 1.1615(5) 0.6577(3) 0.0208(11) Uani 1 1 d . . . . .
C11 C 0.7858(5) 1.1854(5) 0.5753(3) 0.0237(12) Uani 1 1 d . . . . .
H11 H 0.792589 1.259338 0.537526 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7990(5) 1.0743(5) 0.5614(3) 0.0241(12) Uani 1 1 d . . . . .
C13 C 0.8237(6) 1.0415(5) 0.4832(3) 0.0327(14) Uani 1 1 d . . . . .
H13A H 0.882089 0.958519 0.495512 0.049 Uiso 1 1 calc R U . . .
H13B H 0.860308 1.099257 0.444404 0.049 Uiso 1 1 calc R U . . .
H13C H 0.744423 1.045820 0.459650 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4539(5) 1.1340(5) 0.8137(3) 0.0216(11) Uani 1 1 d . . . . .
H14 H 0.483031 1.140248 0.861556 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3292(5) 1.1919(5) 0.7898(3) 0.0253(12) Uani 1 1 d . . . . .
H15 H 0.276253 1.236559 0.820833 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3665(5) 1.1141(5) 0.6769(3) 0.0215(12) Uani 1 1 d . . . . .
H16 H 0.339378 1.104337 0.629793 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4903(5) 1.0596(5) 0.7051(3) 0.0207(11) Uani 1 1 d . . . . .
H17 H 0.545376 1.013586 0.675649 0.025 Uiso 1 1 calc R U . . .
C18 C 0.9672(5) 0.8108(5) 0.8909(3) 0.0221(12) Uani 1 1 d . . . . .
H18 H 0.912913 0.768921 0.921980 0.026 Uiso 1 1 calc R U . . .
C19 C 1.0948(5) 0.7551(5) 0.9077(3) 0.0208(11) Uani 1 1 d . . . . .
H19 H 1.124887 0.679049 0.949780 0.025 Uiso 1 1 calc R U . . .
C20 C 0.9955(5) 0.9794(5) 0.7914(3) 0.0211(11) Uani 1 1 d . . . . .
H20 H 0.961748 1.057408 0.751797 0.025 Uiso 1 1 calc R U . . .
C21 C 1.1241(5) 0.9323(5) 0.8031(3) 0.0262(12) Uani 1 1 d . . . . .
H21 H 1.175367 0.978512 0.772835 0.031 Uiso 1 1 calc R U . . .
C22 C 1.0606(5) 0.7210(5) 0.7032(3) 0.0263(13) Uani 1 1 d . . . . .
H22 H 1.028956 0.770625 0.736289 0.032 Uiso 1 1 calc R U . . .
C23 C 1.1878(5) 0.6592(5) 0.7109(3) 0.0272(13) Uani 1 1 d . . . . .
H23 H 1.240211 0.666760 0.748423 0.033 Uiso 1 1 calc R U . . .
C24 C 1.1816(5) 0.8122(5) 0.8615(3) 0.0222(12) Uani 1 1 d . . . . .
C25 C 1.2407(5) 0.5830(5) 0.6614(3) 0.0227(12) Uani 1 1 d . . . . .
C26 C 1.1539(5) 0.5764(5) 0.6077(3) 0.0225(12) Uani 1 1 d . . . . .
H26 H 1.182762 0.527727 0.573716 0.027 Uiso 1 1 calc R U . . .
C27 C 1.0278(5) 0.6408(5) 0.6050(3) 0.0220(11) Uani 1 1 d . . . . .
H27 H 0.972594 0.633123 0.569208 0.026 Uiso 1 1 calc R U . . .
C28 C 0.2780(5) 1.1855(5) 0.7185(3) 0.0218(11) Uani 1 1 d . . . . .
C29 C 0.5932(6) 0.7990(5) 0.5755(3) 0.0281(13) Uani 1 1 d . . . . .
C30 C 0.5123(6) 0.7610(6) 0.5278(3) 0.0358(15) Uani 1 1 d . . . . .
H30A H 0.448495 0.733425 0.562467 0.054 Uiso 1 1 calc R U . . .
H30B H 0.565404 0.694257 0.509906 0.054 Uiso 1 1 calc R U . . .
H30C H 0.471028 0.830789 0.480459 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8976(7) 0.5495(6) 0.0961(4) 0.0462(17) Uani 1 1 d . . . . .
H32A H 0.911223 0.620673 0.104091 0.069 Uiso 1 1 calc R U . . .
H32B H 0.916047 0.550492 0.040530 0.069 Uiso 1 1 calc R U . . .
H32C H 0.953176 0.474637 0.134292 0.069 Uiso 1 1 calc R U . . .
C33 C 0.0634(5) 1.3065(6) 0.7419(3) 0.0328(14) Uani 1 1 d . . . . .
H33A H 0.063402 1.248496 0.796193 0.049 Uiso 1 1 calc R U . . .
H33B H -0.021091 1.337935 0.715916 0.049 Uiso 1 1 calc R U . . .
H33C H 0.088529 1.374408 0.746303 0.049 Uiso 1 1 calc R U . . .
C34 C 0.1060(6) 1.2450(6) 0.6146(3) 0.0348(14) Uani 1 1 d . . . . .
H34A H 0.165377 1.262711 0.572656 0.052 Uiso 1 1 calc R U . . .
H34B H 0.024316 1.308162 0.598651 0.052 Uiso 1 1 calc R U . . .
H34C H 0.096755 1.165165 0.621060 0.052 Uiso 1 1 calc R U . . .
C35 C 1.3931(6) 0.8213(6) 0.8181(4) 0.0375(15) Uani 1 1 d . . . . .
H35A H 1.360470 0.853079 0.761633 0.056 Uiso 1 1 calc R U . . .
H35B H 1.477591 0.763208 0.822654 0.056 Uiso 1 1 calc R U . . .
H35C H 1.396786 0.888971 0.835361 0.056 Uiso 1 1 calc R U . . .
C36 C 1.3671(6) 0.6418(6) 0.9353(4) 0.0396(15) Uani 1 1 d . . . . .
H36A H 1.337660 0.649041 0.987683 0.059 Uiso 1 1 calc R U . . .
H36B H 1.458707 0.622018 0.935774 0.059 Uiso 1 1 calc R U . . .
H36C H 1.343038 0.576704 0.925369 0.059 Uiso 1 1 calc R U . . .
C37 C 1.4511(6) 0.5213(6) 0.7283(4) 0.0418(16) Uani 1 1 d . . . . .
H37A H 1.457204 0.603541 0.716884 0.063 Uiso 1 1 calc R U . . .
H37B H 1.534669 0.464424 0.727661 0.063 Uiso 1 1 calc R U . . .
H37C H 1.417342 0.495239 0.781808 0.063 Uiso 1 1 calc R U . . .
C38 C 1.4229(6) 0.4453(5) 0.6138(3) 0.0320(13) Uani 1 1 d . . . . .
H38A H 1.405930 0.366902 0.635519 0.048 Uiso 1 1 calc R U . . .
H38B H 1.513779 0.430909 0.613233 0.048 Uiso 1 1 calc R U . . .
H38C H 1.385785 0.487601 0.558429 0.048 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.905(4) . ?
Co1 N4 1.902(4) . ?
Co1 N1 1.918(4) . ?
Co1 N2 1.934(4) . ?
Co1 N9 1.955(4) . ?
Co1 N11 2.007(4) . ?
Co2 O3 1.974(3) . ?
Co2 N6 2.005(4) . ?
Co2 N5 2.008(4) . ?
Co2 N7 2.024(5) . ?
N1 C9 1.312(6) . ?
N1 C1 1.461(6) . ?
N2 C4 1.314(6) . ?
N2 C3 1.468(6) . ?
N3 C10 1.331(6) . ?
N3 N5 1.362(5) . ?
N4 C5 1.345(6) . ?
N4 N6 1.379(5) . ?
N5 C12 1.348(6) . ?
N6 C7 1.339(6) . ?
N7 C22 1.345(6) . ?
N7 C27 1.365(6) . ?
N8 C25 1.342(7) . ?
N8 C37 1.451(7) . ?
N8 C38 1.466(7) . ?
N9 C17 1.357(6) . ?
N9 C14 1.356(6) . ?
N10 C28 1.350(7) . ?
N10 C34 1.450(6) . ?
N10 C33 1.463(6) . ?
N11 C18 1.346(6) . ?
N11 C20 1.348(6) . ?
N12 C24 1.346(7) . ?
N12 C35 1.447(7) . ?
N12 C36 1.451(7) . ?
O1 C9 1.259(6) . ?
O2 C4 1.265(6) . ?
O3 C29 1.269(7) . ?
O4 C29 1.245(7) . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?
O12 C32 1.419(8) . ?
O12 H12C 0.8500 . ?
C1 C2 1.525(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.502(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.487(6) . ?
C5 C6 1.380(7) . ?
C6 C7 1.395(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.491(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.500(7) . ?
C10 C11 1.377(7) . ?
C11 C12 1.387(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.504(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.346(7) . ?
C14 H14 0.9300 . ?
C15 C28 1.408(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.351(7) . ?
C16 C28 1.410(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.354(7) . ?
C18 H18 0.9300 . ?
C19 C24 1.403(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.348(7) . ?
C20 H20 0.9300 . ?
C21 C24 1.423(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.354(8) . ?
C22 H22 0.9300 . ?
C23 C25 1.418(7) . ?
C23 H23 0.9300 . ?
C25 C26 1.398(7) . ?
C26 C27 1.355(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 C30 1.497(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N4 99.28(16) . . ?
N3 Co1 N1 81.98(16) . . ?
N4 Co1 N1 178.63(16) . . ?
N3 Co1 N2 178.62(16) . . ?
N4 Co1 N2 82.04(16) . . ?
N1 Co1 N2 96.69(16) . . ?
N3 Co1 N9 88.08(16) . . ?
N4 Co1 N9 90.61(17) . . ?
N1 Co1 N9 88.91(17) . . ?
N2 Co1 N9 91.53(17) . . ?
N3 Co1 N11 89.69(16) . . ?
N4 Co1 N11 89.42(17) . . ?
N1 Co1 N11 91.12(17) . . ?
N2 Co1 N11 90.71(17) . . ?
N9 Co1 N11 177.75(15) . . ?
O3 Co2 N6 116.82(15) . . ?
O3 Co2 N5 124.94(15) . . ?
N6 Co2 N5 103.12(15) . . ?
O3 Co2 N7 99.95(16) . . ?
N6 Co2 N7 103.98(17) . . ?
N5 Co2 N7 105.61(17) . . ?
C9 N1 C1 118.0(4) . . ?
C9 N1 Co1 117.3(3) . . ?
C1 N1 Co1 124.7(3) . . ?
C4 N2 C3 118.0(4) . . ?
C4 N2 Co1 116.6(3) . . ?
C3 N2 Co1 125.3(3) . . ?
C10 N3 N5 109.1(4) . . ?
C10 N3 Co1 115.6(3) . . ?
N5 N3 Co1 135.2(3) . . ?
C5 N4 N6 108.5(4) . . ?
C5 N4 Co1 115.6(3) . . ?
N6 N4 Co1 134.6(3) . . ?
C12 N5 N3 106.6(4) . . ?
C12 N5 Co2 129.9(3) . . ?
N3 N5 Co2 123.6(3) . . ?
C7 N6 N4 107.1(4) . . ?
C7 N6 Co2 130.0(3) . . ?
N4 N6 Co2 122.9(3) . . ?
C22 N7 C27 115.0(5) . . ?
C22 N7 Co2 118.6(3) . . ?
C27 N7 Co2 126.4(3) . . ?
C25 N8 C37 120.6(4) . . ?
C25 N8 C38 122.1(4) . . ?
C37 N8 C38 117.1(5) . . ?
C17 N9 C14 114.4(5) . . ?
C17 N9 Co1 121.9(4) . . ?
C14 N9 Co1 123.7(3) . . ?
C28 N10 C34 121.2(5) . . ?
C28 N10 C33 120.6(4) . . ?
C34 N10 C33 118.2(5) . . ?
C18 N11 C20 114.6(5) . . ?
C18 N11 Co1 123.9(4) . . ?
C20 N11 Co1 121.4(3) . . ?
C24 N12 C35 120.6(4) . . ?
C24 N12 C36 120.8(5) . . ?
C35 N12 C36 118.5(5) . . ?
C29 O3 Co2 107.6(3) . . ?
H11C O11 H11D 108.4 . . ?
C32 O12 H12C 107.9 . . ?
N1 C1 C2 112.9(4) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 114.9(4) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
N2 C3 C2 112.4(4) . . ?
N2 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
O2 C4 N2 126.9(4) . . ?
O2 C4 C5 121.0(4) . . ?
N2 C4 C5 112.0(4) . . ?
N4 C5 C6 109.4(4) . . ?
N4 C5 C4 113.4(4) . . ?
C6 C5 C4 136.7(5) . . ?
C5 C6 C7 104.9(4) . . ?
C5 C6 H6 127.6 . . ?
C7 C6 H6 127.6 . . ?
N6 C7 C6 110.1(4) . . ?
N6 C7 C8 120.5(4) . . ?
C6 C7 C8 129.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 N1 126.9(5) . . ?
O1 C9 C10 121.8(4) . . ?
N1 C9 C10 111.2(4) . . ?
N3 C10 C11 109.8(4) . . ?
N3 C10 C9 113.6(4) . . ?
C11 C10 C9 136.6(5) . . ?
C10 C11 C12 104.3(4) . . ?
C10 C11 H11 127.8 . . ?
C12 C11 H11 127.8 . . ?
N5 C12 C11 110.2(4) . . ?
N5 C12 C13 119.5(5) . . ?
C11 C12 C13 130.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N9 124.8(5) . . ?
C15 C14 H14 117.6 . . ?
N9 C14 H14 117.6 . . ?
C14 C15 C28 120.7(5) . . ?
C14 C15 H15 119.6 . . ?
C28 C15 H15 119.6 . . ?
C17 C16 C28 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C28 C16 H16 119.7 . . ?
C16 C17 N9 124.7(5) . . ?
C16 C17 H17 117.6 . . ?
N9 C17 H17 117.6 . . ?
N11 C18 C19 125.4(5) . . ?
N11 C18 H18 117.3 . . ?
C19 C18 H18 117.3 . . ?
C18 C19 C24 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C24 C19 H19 120.0 . . ?
N11 C20 C21 124.8(5) . . ?
N11 C20 H20 117.6 . . ?
C21 C20 H20 117.6 . . ?
C20 C21 C24 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C24 C21 H21 119.9 . . ?
N7 C22 C23 125.0(5) . . ?
N7 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
C22 C23 C25 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C25 C23 H23 120.2 . . ?
N12 C24 C19 123.6(5) . . ?
N12 C24 C21 121.6(5) . . ?
C19 C24 C21 114.8(5) . . ?
N8 C25 C26 122.6(5) . . ?
N8 C25 C23 121.5(5) . . ?
C26 C25 C23 115.9(5) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 N7 124.3(5) . . ?
C26 C27 H27 117.8 . . ?
N7 C27 H27 117.8 . . ?
N10 C28 C15 122.3(5) . . ?
N10 C28 C16 122.9(4) . . ?
C15 C28 C16 114.8(5) . . ?
O4 C29 O3 120.9(5) . . ?
O4 C29 C30 120.6(5) . . ?
O3 C29 C30 118.5(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N10 C33 H33A 109.5 . . ?
N10 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N10 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N10 C34 H34A 109.5 . . ?
N10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N12 C35 H35A 109.5 . . ?
N12 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N12 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 C36 H36A 109.5 . . ?
N12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         1.651
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_Co2
_database_code_depnum_ccdc_archive 'CCDC 2156158'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H108 Cl2 Co4 N24 O8'
_chemical_formula_weight         1900.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.743(2)
_cell_length_b                   18.029(3)
_cell_length_c                   20.727(3)
_cell_angle_alpha                69.604(5)
_cell_angle_beta                 84.300(5)
_cell_angle_gamma                81.659(6)
_cell_volume                     4756.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      51.31

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_T_max  0.7769
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50536
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.214
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16766
_reflns_number_gt                9724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1483P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16766
_refine_ls_number_parameters     1122
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2672
_refine_ls_wR_factor_gt          0.2391
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71151(6) 0.21112(5) 0.24527(4) 0.0353(2) Uani 1 1 d . . . . .
Co2 Co 0.82379(7) 0.10232(6) 0.12403(5) 0.0476(3) Uani 1 1 d . . . . .
Co3 Co 0.83013(6) 0.60941(5) 0.25051(4) 0.0388(2) Uani 1 1 d . . . . .
Co4 Co 1.07204(8) 0.63039(6) 0.31435(6) 0.0593(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5147(3) 0.1312(3) 0.7375(2) 0.1745(17) Uani 1 1 d . . . . .
Cl2 Cl 0.6397(5) 0.2541(5) 0.6970(4) 0.290(4) Uani 1 1 d . . . . .
N1 N 0.6958(4) 0.1778(3) 0.3434(2) 0.0370(12) Uani 1 1 d . . . . .
N2 N 0.6422(3) 0.3164(3) 0.2289(2) 0.0310(11) Uani 1 1 d . . . . .
N3 N 0.7839(4) 0.1072(3) 0.2656(3) 0.0355(12) Uani 1 1 d . . . . .
N4 N 0.8341(4) 0.0649(3) 0.2271(3) 0.0386(13) Uani 1 1 d . . . . .
N5 N 0.7286(3) 0.2498(3) 0.1474(2) 0.0337(11) Uani 1 1 d . . . . .
N6 N 0.7721(4) 0.2191(3) 0.0990(3) 0.0384(12) Uani 1 1 d . . . . .
N7 N 0.8359(4) 0.2507(3) 0.2501(2) 0.0326(11) Uani 1 1 d . . . . .
N8 N 1.1068(4) 0.3110(3) 0.2777(3) 0.0397(13) Uani 1 1 d . . . . .
N9 N 0.5870(4) 0.1692(3) 0.2417(3) 0.0384(12) Uani 1 1 d . . . . .
N10 N 0.3234(4) 0.0779(3) 0.2438(3) 0.0553(16) Uani 1 1 d . . . . .
N11 N 0.7135(4) 0.0491(3) 0.1084(3) 0.0493(15) Uani 1 1 d . . . . .
N12 N 0.4803(4) -0.0663(3) 0.0919(3) 0.0505(15) Uani 1 1 d . . . . .
N13 N 0.7597(4) 0.6739(3) 0.1708(3) 0.0387(12) Uani 1 1 d . . . . .
N14 N 0.7334(4) 0.5365(3) 0.2905(3) 0.0410(13) Uani 1 1 d . . . . .
N15 N 0.9222(4) 0.6844(3) 0.2090(3) 0.0416(13) Uani 1 1 d . . . . .
N16 N 1.0066(4) 0.6988(3) 0.2297(3) 0.0449(14) Uani 1 1 d . . . . .
N17 N 0.9016(4) 0.5412(3) 0.3285(3) 0.0386(13) Uani 1 1 d . . . . .
N18 N 0.9891(4) 0.5399(3) 0.3543(3) 0.0481(14) Uani 1 1 d . U . . .
N19 N 0.8951(4) 0.5420(3) 0.1978(2) 0.0377(12) Uani 1 1 d . . . . .
N20 N 1.0361(4) 0.4116(3) 0.0754(3) 0.0419(13) Uani 1 1 d . . . . .
N21 N 0.7663(4) 0.6785(3) 0.3050(2) 0.0367(12) Uani 1 1 d . . . . .
N22 N 0.6490(4) 0.8183(3) 0.4255(2) 0.0397(13) Uani 1 1 d . . . . .
N23 N 1.0479(5) 0.6988(4) 0.3757(3) 0.0606(17) Uani 1 1 d . . . . .
N24 N 0.9760(4) 0.8377(3) 0.5026(3) 0.0529(15) Uani 1 1 d . . . . .
O1 O 0.7526(4) 0.0776(3) 0.4425(2) 0.0536(12) Uani 1 1 d . . . . .
O2 O 0.6123(3) 0.4395(2) 0.1452(2) 0.0487(12) Uani 1 1 d . . . . .
O3 O 0.9294(4) 0.0607(3) 0.0709(3) 0.0625(14) Uani 1 1 d . . . . .
O4 O 1.0014(4) 0.1393(3) 0.1065(3) 0.0672(15) Uani 1 1 d . . . . .
O5 O 0.7729(4) 0.7787(3) 0.0682(2) 0.0508(12) Uani 1 1 d . . . . .
O6 O 0.7117(4) 0.4179(3) 0.3784(2) 0.0631(14) Uani 1 1 d . . . . .
O7 O 1.2149(6) 0.6073(5) 0.3121(5) 0.136(3) Uani 1 1 d . U . . .
O8 O 1.1902(6) 0.5597(6) 0.2351(5) 0.140(3) Uani 1 1 d . U . . .
C1 C 0.6335(5) 0.2219(4) 0.3830(3) 0.0441(16) Uani 1 1 d . . . . .
H1A H 0.674528 0.253826 0.397194 0.053 Uiso 1 1 calc R U . . .
H1B H 0.605929 0.183464 0.425367 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5504(5) 0.2764(4) 0.3428(3) 0.0411(15) Uani 1 1 d . . . . .
H2A H 0.506763 0.299373 0.373790 0.049 Uiso 1 1 calc R U . . .
H2B H 0.511246 0.244600 0.327043 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5839(5) 0.3440(4) 0.2806(3) 0.0410(15) Uani 1 1 d . . . . .
H3A H 0.525276 0.379492 0.259204 0.049 Uiso 1 1 calc R U . . .
H3B H 0.623530 0.375587 0.296235 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7486(5) 0.1098(4) 0.3786(4) 0.0417(16) Uani 1 1 d . . . . .
C5 C 0.8009(5) 0.0701(4) 0.3304(3) 0.0403(15) Uani 1 1 d . . . . .
C6 C 0.8649(5) 0.0007(4) 0.3371(4) 0.0434(16) Uani 1 1 d . . . . .
H6 H 0.889803 -0.037688 0.378269 0.052 Uiso 1 1 calc R U . . .
C7 C 0.8842(5) 0.0002(4) 0.2706(4) 0.0443(16) Uani 1 1 d . . . . .
C8 C 0.9446(5) -0.0621(4) 0.2463(4) 0.0561(19) Uani 1 1 d . . . . .
H8A H 0.906997 -0.075024 0.214669 0.084 Uiso 1 1 calc R U . . .
H8B H 0.960728 -0.110166 0.286004 0.084 Uiso 1 1 calc R U . . .
H8C H 1.005500 -0.041836 0.222398 0.084 Uiso 1 1 calc R U . . .
C9 C 0.6481(4) 0.3660(4) 0.1649(3) 0.0348(14) Uani 1 1 d . . . . .
C10 C 0.7005(4) 0.3279(3) 0.1177(3) 0.0327(14) Uani 1 1 d . . . . .
C11 C 0.7237(5) 0.3491(4) 0.0466(3) 0.0435(16) Uani 1 1 d . . . . .
H11 H 0.711022 0.399978 0.012209 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7697(5) 0.2786(4) 0.0378(3) 0.0455(16) Uani 1 1 d . . . . .
C13 C 0.8140(6) 0.2657(5) -0.0270(3) 0.061(2) Uani 1 1 d . . . . .
H13A H 0.883623 0.244675 -0.021207 0.091 Uiso 1 1 calc R U . . .
H13B H 0.808185 0.316418 -0.065417 0.091 Uiso 1 1 calc R U . . .
H13C H 0.779022 0.227458 -0.036892 0.091 Uiso 1 1 calc R U . . .
C14 C 0.9209(4) 0.2290(3) 0.2185(3) 0.0311(13) Uani 1 1 d . . . . .
H14 H 0.917950 0.198479 0.189615 0.037 Uiso 1 1 calc R U . . .
C15 C 1.0098(4) 0.2483(3) 0.2258(3) 0.0367(14) Uani 1 1 d . . . . .
H15 H 1.066667 0.231136 0.202353 0.044 Uiso 1 1 calc R U . . .
C16 C 1.0193(5) 0.2937(3) 0.2678(3) 0.0359(14) Uani 1 1 d . . . . .
C17 C 0.9303(4) 0.3182(3) 0.2986(3) 0.0347(14) Uani 1 1 d . . . . .
H17 H 0.930769 0.350325 0.326456 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8432(5) 0.2963(3) 0.2890(3) 0.0347(14) Uani 1 1 d . . . . .
H18 H 0.784697 0.314015 0.310633 0.042 Uiso 1 1 calc R U . . .
C19 C 1.1188(5) 0.3588(4) 0.3214(4) 0.0515(17) Uani 1 1 d . U . . .
H19A H 1.084138 0.413360 0.302668 0.062 Uiso 1 1 calc R U . . .
H19B H 1.092851 0.333305 0.369262 0.062 Uiso 1 1 calc R U . . .
C20 C 1.2262(6) 0.3604(6) 0.3191(5) 0.079(2) Uani 1 1 d D U . . .
H20A H 1.241352 0.416207 0.301000 0.095 Uiso 1 1 calc R U . . .
H20B H 1.250381 0.335355 0.366172 0.095 Uiso 1 1 calc R U . . .
C21 C 1.2747(7) 0.3176(7) 0.2752(6) 0.116(3) Uani 1 1 d D U . . .
H21A H 1.324231 0.274788 0.301220 0.140 Uiso 1 1 calc R U . . .
H21B H 1.309206 0.354435 0.235317 0.140 Uiso 1 1 calc R U . . .
C22 C 1.2005(5) 0.2826(5) 0.2507(4) 0.063(2) Uani 1 1 d . U . . .
H22A H 1.202861 0.300937 0.199680 0.076 Uiso 1 1 calc R U . . .
H22B H 1.212100 0.223646 0.268586 0.076 Uiso 1 1 calc R U . . .
C23 C 0.5623(5) 0.1020(4) 0.2899(4) 0.0497(18) Uani 1 1 d . . . . .
H23 H 0.608757 0.073267 0.323528 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4737(5) 0.0710(4) 0.2945(4) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.458987 0.024995 0.332110 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4062(5) 0.1090(4) 0.2425(4) 0.0451(17) Uani 1 1 d . . . . .
C26 C 0.4313(4) 0.1803(4) 0.1912(3) 0.0383(15) Uani 1 1 d . . . . .
H26 H 0.388104 0.208991 0.155410 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5187(4) 0.2079(4) 0.1936(3) 0.0363(14) Uani 1 1 d . . . . .
H27 H 0.532525 0.257030 0.159706 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2499(5) 0.1081(4) 0.1915(4) 0.0530(18) Uani 1 1 d . U . . .
H28A H 0.270720 0.091476 0.150941 0.064 Uiso 0.497(14) 1 d R U P A 1
H28B H 0.236191 0.166930 0.176179 0.064 Uiso 0.497(14) 1 d R U P A 1
H28C H 0.280928 0.117749 0.144508 0.064 Uiso 0.503(14) 1 d R U P A 2
H28D H 0.212396 0.158490 0.193570 0.064 Uiso 0.503(14) 1 d R U P A 2
C29 C 0.1637(17) 0.0715(12) 0.2291(12) 0.068(4) Uani 0.497(14) 1 d . U P A 1
H29A H 0.114825 0.071200 0.197177 0.081 Uiso 0.497(14) 1 calc R U P A 1
H29B H 0.131926 0.099419 0.260611 0.081 Uiso 0.497(14) 1 calc R U P A 1
C30 C 0.2098(15) -0.0157(12) 0.2703(12) 0.070(4) Uani 0.497(14) 1 d . U P A 1
H30A H 0.163498 -0.044712 0.306994 0.084 Uiso 0.497(14) 1 calc R U P A 1
H30B H 0.232891 -0.046976 0.239665 0.084 Uiso 0.497(14) 1 calc R U P A 1
C31 C 0.2949(7) 0.0056(5) 0.2996(5) 0.093(3) Uani 1 1 d . U . . .
H31A H 0.271954 0.018843 0.341487 0.111 Uiso 0.497(14) 1 d R U P A 1
H31B H 0.349094 -0.038791 0.310968 0.111 Uiso 0.497(14) 1 d R U P A 1
H31C H 0.308717 0.006707 0.345186 0.111 Uiso 0.503(14) 1 d R U P A 2
H31D H 0.328394 -0.044496 0.294098 0.111 Uiso 0.503(14) 1 d R U P A 2
C29' C 0.1798(17) 0.0412(12) 0.2130(12) 0.068(4) Uani 0.503(14) 1 d . . P A 2
H29C H 0.113403 0.062327 0.195319 0.081 Uiso 0.503(14) 1 calc R U P A 2
H29D H 0.207222 -0.003497 0.196752 0.081 Uiso 0.503(14) 1 calc R U P A 2
C30' C 0.1778(14) 0.0163(12) 0.2908(11) 0.070(4) Uani 0.503(14) 1 d . . P A 2
H30C H 0.148768 -0.034173 0.313685 0.084 Uiso 0.503(14) 1 calc R U P A 2
H30D H 0.142442 0.058331 0.307821 0.084 Uiso 0.503(14) 1 calc R U P A 2
C32 C 0.6199(5) 0.0856(4) 0.1017(4) 0.0540(19) Uani 1 1 d . . . . .
H32 H 0.608936 0.139102 0.100927 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5412(5) 0.0522(4) 0.0960(4) 0.0516(18) Uani 1 1 d . . . . .
H33 H 0.477555 0.081689 0.091321 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5550(5) -0.0298(4) 0.0971(3) 0.0454(16) Uani 1 1 d . . . . .
C35 C 0.6549(5) -0.0667(4) 0.1022(4) 0.0506(18) Uani 1 1 d . . . . .
H35 H 0.670463 -0.119795 0.102294 0.061 Uiso 1 1 calc R U . . .
C36 C 0.7261(5) -0.0259(4) 0.1070(3) 0.0492(18) Uani 1 1 d . . . . .
H36 H 0.791528 -0.052053 0.109509 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4909(6) -0.1507(4) 0.1001(5) 0.064(2) Uani 1 1 d . U . . .
H37A H 0.526646 -0.183286 0.141833 0.077 Uiso 1 1 calc R U . . .
H37B H 0.526426 -0.160581 0.059410 0.077 Uiso 1 1 calc R U . . .
C38 C 0.3861(7) -0.1691(5) 0.1071(6) 0.096(3) Uani 1 1 d . U . . .
H38A H 0.378130 -0.201319 0.078217 0.115 Uiso 1 1 calc R U . . .
H38B H 0.368306 -0.199670 0.155624 0.115 Uiso 1 1 calc R U . . .
C39 C 0.3245(6) -0.0949(5) 0.0848(5) 0.080(2) Uani 1 1 d . U . . .
H39A H 0.262685 -0.098310 0.114081 0.097 Uiso 1 1 calc R U . . .
H39B H 0.307518 -0.082303 0.036569 0.097 Uiso 1 1 calc R U . . .
C40 C 0.3774(5) -0.0318(4) 0.0900(4) 0.0552(18) Uani 1 1 d . U . . .
H40A H 0.366891 0.017441 0.049630 0.066 Uiso 1 1 calc R U . . .
H40B H 0.355742 -0.019465 0.132534 0.066 Uiso 1 1 calc R U . . .
C41 C 1.0059(6) 0.0896(4) 0.0765(3) 0.0532(19) Uani 1 1 d . . . . .
C42 C 1.1035(6) 0.0629(5) 0.0471(4) 0.066(2) Uani 1 1 d . . . . .
H42A H 1.127572 0.108141 0.009820 0.099 Uiso 1 1 calc R U . . .
H42B H 1.095774 0.020723 0.029066 0.099 Uiso 1 1 calc R U . . .
H42C H 1.150961 0.042440 0.083420 0.099 Uiso 1 1 calc R U . . .
C43 C 0.6638(5) 0.6591(4) 0.1571(3) 0.0454(16) Uani 1 1 d . . . . .
H43A H 0.672838 0.618697 0.134017 0.055 Uiso 1 1 calc R U . . .
H43B H 0.629941 0.708849 0.125591 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6012(5) 0.6303(4) 0.2220(4) 0.0527(18) Uani 1 1 d . . . . .
H44A H 0.532628 0.632978 0.209715 0.063 Uiso 1 1 calc R U . . .
H44B H 0.601121 0.666767 0.248315 0.063 Uiso 1 1 calc R U . . .
C45 C 0.6340(5) 0.5459(4) 0.2682(4) 0.0482(17) Uani 1 1 d . . . . .
H45A H 0.587916 0.531350 0.309249 0.058 Uiso 1 1 calc R U . . .
H45B H 0.630774 0.508787 0.242956 0.058 Uiso 1 1 calc R U . . .
C46 C 0.8051(5) 0.7330(4) 0.1241(3) 0.0403(16) Uani 1 1 d . . . . .
C47 C 0.8977(5) 0.7398(4) 0.1480(3) 0.0397(16) Uani 1 1 d . . . . .
C48 C 0.9670(6) 0.7921(4) 0.1280(4) 0.054(2) Uani 1 1 d . . . . .
H48 H 0.968923 0.837546 0.087406 0.065 Uiso 1 1 calc R U . . .
C49 C 1.0350(6) 0.7642(4) 0.1805(4) 0.0552(19) Uani 1 1 d . . . . .
C50 C 1.1272(6) 0.7969(5) 0.1873(5) 0.084(3) Uani 1 1 d . . . . .
H50A H 1.136031 0.786724 0.236134 0.126 Uiso 1 1 calc R U . . .
H50B H 1.121066 0.854431 0.162320 0.126 Uiso 1 1 calc R U . . .
H50C H 1.184205 0.770731 0.167958 0.126 Uiso 1 1 calc R U . . .
C51 C 0.7625(6) 0.4739(4) 0.3449(3) 0.0467(18) Uani 1 1 d . . . . .
C52 C 0.8590(5) 0.4785(4) 0.3664(3) 0.0413(16) Uani 1 1 d . . . . .
C53 C 0.9182(6) 0.4341(4) 0.4201(4) 0.059(2) Uani 1 1 d . . . . .
H53 H 0.905783 0.386255 0.456311 0.070 Uiso 1 1 calc R U . . .
C54 C 0.9994(6) 0.4748(4) 0.4096(4) 0.0512(18) Uani 1 1 d . . . . .
C55 C 1.0903(6) 0.4563(5) 0.4493(4) 0.071(2) Uani 1 1 d . . . . .
H55A H 1.148519 0.462233 0.417303 0.107 Uiso 1 1 calc R U . . .
H55B H 1.094069 0.401376 0.481609 0.107 Uiso 1 1 calc R U . . .
H55C H 1.087938 0.493052 0.474960 0.107 Uiso 1 1 calc R U . . .
C56 C 0.9917(5) 0.5369(4) 0.1847(3) 0.0413(15) Uani 1 1 d . . . . .
H56 H 1.028475 0.564145 0.203912 0.050 Uiso 1 1 calc R U . . .
C57 C 1.0437(5) 0.4941(4) 0.1444(3) 0.0433(16) Uani 1 1 d . . . . .
H57 H 1.113188 0.492779 0.136914 0.052 Uiso 1 1 calc R U . . .
C58 C 0.9912(5) 0.4531(3) 0.1153(3) 0.0345(14) Uani 1 1 d . . . . .
C59 C 0.8895(5) 0.4576(4) 0.1303(3) 0.0384(15) Uani 1 1 d . . . . .
H59 H 0.850544 0.430312 0.112711 0.046 Uiso 1 1 calc R U . . .
C60 C 0.8445(5) 0.5018(3) 0.1709(3) 0.0378(15) Uani 1 1 d . . . . .
H60 H 0.775265 0.503784 0.179967 0.045 Uiso 1 1 calc R U . . .
C61 C 1.1425(5) 0.4065(4) 0.0560(4) 0.0529(18) Uani 1 1 d . U . . .
H61A H 1.182297 0.393344 0.096667 0.063 Uiso 1 1 calc R U . . .
H61B H 1.160106 0.456919 0.021053 0.063 Uiso 1 1 calc R U . . .
C62 C 1.1567(6) 0.3402(5) 0.0269(4) 0.073(2) Uani 1 1 d . U . . .
H62A H 1.205977 0.351696 -0.012415 0.088 Uiso 1 1 calc R U . . .
H62B H 1.181295 0.289661 0.062558 0.088 Uiso 1 1 calc R U . . .
C63 C 1.0624(6) 0.3323(5) 0.0040(4) 0.069(2) Uani 1 1 d . U . . .
H63A H 1.056071 0.275557 0.012748 0.083 Uiso 1 1 calc R U . . .
H63B H 1.057429 0.361856 -0.046003 0.083 Uiso 1 1 calc R U . . .
C64 C 0.9826(5) 0.3671(4) 0.0452(3) 0.0454(16) Uani 1 1 d . U . . .
H64A H 0.931503 0.403067 0.014917 0.054 Uiso 1 1 calc R U . . .
H64B H 0.951070 0.324320 0.081706 0.054 Uiso 1 1 calc R U . . .
C65 C 0.7319(5) 0.6473(4) 0.3709(3) 0.0429(16) Uani 1 1 d . . . . .
H65 H 0.735969 0.590846 0.390266 0.051 Uiso 1 1 calc R U . . .
C66 C 0.6918(5) 0.6897(4) 0.4122(3) 0.0463(17) Uani 1 1 d . . . . .
H66 H 0.669263 0.662749 0.458150 0.056 Uiso 1 1 calc R U . . .
C67 C 0.6839(5) 0.7739(3) 0.3863(3) 0.0367(15) Uani 1 1 d . . . . .
C68 C 0.7192(5) 0.8065(4) 0.3169(3) 0.0437(16) Uani 1 1 d . . . . .
H68 H 0.716146 0.862655 0.295182 0.052 Uiso 1 1 calc R U . . .
C69 C 0.7573(5) 0.7575(3) 0.2815(3) 0.0397(15) Uani 1 1 d . . . . .
H69 H 0.779838 0.782226 0.235028 0.048 Uiso 1 1 calc R U . . .
C70 C 0.6145(6) 0.7876(4) 0.4969(3) 0.0535(18) Uani 1 1 d . U . . .
H70A H 0.663696 0.745617 0.524316 0.064 Uiso 1 1 calc R U . . .
H70B H 0.551590 0.765106 0.501352 0.064 Uiso 1 1 calc R U . . .
C71 C 0.6004(6) 0.8595(4) 0.5205(4) 0.0543(18) Uani 1 1 d . U . . .
H71A H 0.546781 0.854889 0.556781 0.065 Uiso 1 1 calc R U . . .
H71B H 0.661791 0.865716 0.538470 0.065 Uiso 1 1 calc R U . . .
C72 C 0.5745(6) 0.9272(4) 0.4571(3) 0.0581(19) Uani 1 1 d . U . . .
H72A H 0.592475 0.977268 0.459728 0.070 Uiso 1 1 calc R U . . .
H72B H 0.503020 0.933836 0.450566 0.070 Uiso 1 1 calc R U . . .
C73 C 0.6340(5) 0.9061(4) 0.3976(3) 0.0480(17) Uani 1 1 d . U . . .
H73A H 0.596353 0.925460 0.355386 0.058 Uiso 1 1 calc R U . . .
H73B H 0.697519 0.928699 0.387225 0.058 Uiso 1 1 calc R U . . .
C74 C 0.9549(6) 0.7192(5) 0.3953(4) 0.064(2) Uani 1 1 d . . . . .
H74 H 0.904123 0.700388 0.379402 0.077 Uiso 1 1 calc R U . . .
C75 C 0.9277(6) 0.7636(5) 0.4350(4) 0.069(2) Uani 1 1 d . . . . .
H75 H 0.859946 0.776040 0.445979 0.082 Uiso 1 1 calc R U . . .
C76 C 1.0008(6) 0.7923(4) 0.4610(4) 0.0511(18) Uani 1 1 d . . . . .
C77 C 1.0984(6) 0.7731(4) 0.4389(4) 0.058(2) Uani 1 1 d . . . . .
H77 H 1.151004 0.793181 0.451649 0.069 Uiso 1 1 calc R U . . .
C78 C 1.1170(6) 0.7264(4) 0.3997(4) 0.0557(19) Uani 1 1 d . . . . .
H78 H 1.183909 0.711763 0.388243 0.067 Uiso 1 1 calc R U . . .
C79 C 1.0501(6) 0.8652(5) 0.5316(4) 0.063(2) Uani 1 1 d . U . . .
H79A H 1.085975 0.905010 0.495070 0.076 Uiso 1 1 calc R U . . .
H79B H 1.098083 0.820156 0.556453 0.076 Uiso 1 1 calc R U . . .
C80 C 0.9919(6) 0.9017(5) 0.5799(4) 0.066(2) Uani 1 1 d . U . . .
H80A H 1.010445 0.955504 0.571401 0.079 Uiso 1 1 calc R U . . .
H80B H 1.005053 0.868481 0.628140 0.079 Uiso 1 1 calc R U . . .
C81 C 0.8846(7) 0.9072(6) 0.5676(5) 0.088(3) Uani 1 1 d . U . . .
H81A H 0.845954 0.889904 0.612109 0.105 Uiso 1 1 calc R U . . .
H81B H 0.859087 0.962810 0.541394 0.105 Uiso 1 1 calc R U . . .
C82 C 0.8759(6) 0.8537(5) 0.5273(4) 0.0577(18) Uani 1 1 d . U . . .
H82A H 0.849824 0.803885 0.557127 0.069 Uiso 1 1 calc R U . . .
H82B H 0.832400 0.880802 0.488511 0.069 Uiso 1 1 calc R U . . .
C83 C 1.2406(10) 0.5775(7) 0.2722(8) 0.116(3) Uani 1 1 d . U . . .
C84 C 1.3572(9) 0.5495(8) 0.2677(9) 0.175(6) Uani 1 1 d . U . . .
H84A H 1.373607 0.500224 0.306253 0.262 Uiso 1 1 calc R U . . .
H84B H 1.393669 0.591198 0.270125 0.262 Uiso 1 1 calc R U . . .
H84C H 1.375130 0.539937 0.224084 0.262 Uiso 1 1 calc R U . . .
C85 C 0.5638(9) 0.2157(8) 0.6646(8) 0.143(5) Uani 1 1 d . . . . .
H85A H 0.598862 0.195818 0.628643 0.172 Uiso 1 1 calc R U . . .
H85B H 0.509101 0.256586 0.643427 0.172 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.903(5) . ?
Co1 N1 1.908(5) . ?
Co1 N3 1.916(5) . ?
Co1 N2 1.927(4) . ?
Co1 N7 1.969(5) . ?
Co1 N9 1.985(5) . ?
Co2 O3 1.956(5) . ?
Co2 N11 2.014(5) . ?
Co2 N4 2.016(5) . ?
Co2 N6 2.021(5) . ?
Co3 N15 1.906(5) . ?
Co3 N17 1.915(5) . ?
Co3 N13 1.916(5) . ?
Co3 N14 1.926(5) . ?
Co3 N19 1.971(5) . ?
Co3 N21 2.016(4) . ?
Co4 O7 1.946(8) . ?
Co4 N16 1.973(6) . ?
Co4 N18 2.015(6) . ?
Co4 N23 2.034(6) . ?
Cl1 C85 1.886(14) . ?
Cl2 C85 1.641(12) . ?
N1 C4 1.336(8) . ?
N1 C1 1.470(7) . ?
N2 C9 1.318(7) . ?
N2 C3 1.457(7) . ?
N3 C5 1.304(8) . ?
N3 N4 1.362(6) . ?
N4 C7 1.345(8) . ?
N5 C10 1.341(7) . ?
N5 N6 1.359(6) . ?
N6 C12 1.346(8) . ?
N7 C18 1.357(7) . ?
N7 C14 1.357(7) . ?
N8 C16 1.338(7) . ?
N8 C22 1.450(8) . ?
N8 C19 1.484(7) . ?
N9 C23 1.337(8) . ?
N9 C27 1.368(7) . ?
N10 C25 1.333(8) . ?
N10 C28 1.463(8) . ?
N10 C31 1.482(10) . ?
N11 C36 1.349(8) . ?
N11 C32 1.353(8) . ?
N12 C34 1.329(8) . ?
N12 C37 1.458(8) . ?
N12 C40 1.459(8) . ?
N13 C46 1.347(8) . ?
N13 C43 1.455(8) . ?
N14 C51 1.334(8) . ?
N14 C45 1.453(8) . ?
N15 C47 1.348(8) . ?
N15 N16 1.365(7) . ?
N16 C49 1.341(8) . ?
N17 C52 1.312(8) . ?
N17 N18 1.358(7) . ?
N18 C54 1.326(9) . ?
N19 C56 1.326(8) . ?
N19 C60 1.350(7) . ?
N20 C58 1.349(7) . ?
N20 C61 1.476(8) . ?
N20 C64 1.480(8) . ?
N21 C69 1.327(7) . ?
N21 C65 1.348(7) . ?
N22 C67 1.341(7) . ?
N22 C70 1.446(8) . ?
N22 C73 1.474(7) . ?
N23 C74 1.340(9) . ?
N23 C78 1.342(9) . ?
N24 C76 1.372(8) . ?
N24 C82 1.444(9) . ?
N24 C79 1.457(8) . ?
O1 C4 1.251(8) . ?
O2 C9 1.280(7) . ?
O3 C41 1.270(9) . ?
O4 C41 1.249(8) . ?
O5 C46 1.245(7) . ?
O6 C51 1.268(8) . ?
O7 C83 1.138(13) . ?
O8 C83 1.232(15) . ?
C1 C2 1.501(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.520(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.494(9) . ?
C5 C6 1.394(9) . ?
C6 C7 1.380(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.498(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.460(8) . ?
C10 C11 1.402(8) . ?
C11 C12 1.399(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.498(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.355(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(8) . ?
C17 C18 1.367(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.476(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.443(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.488(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.394(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.412(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(9) . ?
C26 C27 1.377(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.46(2) . ?
C28 C29' 1.57(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C29 C30 1.58(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.522(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C30' 1.61(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C29' C30' 1.51(3) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C32 C33 1.346(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.455(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.433(9) . ?
C35 C36 1.336(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.506(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.428(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.474(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.502(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.494(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.518(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.446(9) . ?
C47 C48 1.370(9) . ?
C48 C49 1.412(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.510(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.464(10) . ?
C52 C53 1.382(10) . ?
C53 C54 1.381(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.498(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.406(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.408(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.399(8) . ?
C59 C60 1.394(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.497(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.466(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.521(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.363(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.414(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.416(8) . ?
C68 C69 1.355(8) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.520(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.480(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.539(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.331(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.420(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.407(10) . ?
C77 C78 1.345(9) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.491(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.505(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.502(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.612(16) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 N1 176.9(2) . . ?
N5 Co1 N3 100.3(2) . . ?
N1 Co1 N3 81.9(2) . . ?
N5 Co1 N2 81.9(2) . . ?
N1 Co1 N2 95.8(2) . . ?
N3 Co1 N2 176.8(2) . . ?
N5 Co1 N7 88.88(19) . . ?
N1 Co1 N7 89.0(2) . . ?
N3 Co1 N7 87.5(2) . . ?
N2 Co1 N7 90.31(19) . . ?
N5 Co1 N9 91.8(2) . . ?
N1 Co1 N9 90.3(2) . . ?
N3 Co1 N9 91.6(2) . . ?
N2 Co1 N9 90.6(2) . . ?
N7 Co1 N9 178.9(2) . . ?
O3 Co2 N11 98.6(2) . . ?
O3 Co2 N4 117.3(2) . . ?
N11 Co2 N4 105.6(2) . . ?
O3 Co2 N6 123.6(2) . . ?
N11 Co2 N6 105.7(2) . . ?
N4 Co2 N6 103.99(19) . . ?
N15 Co3 N17 99.4(2) . . ?
N15 Co3 N13 81.5(2) . . ?
N17 Co3 N13 177.42(19) . . ?
N15 Co3 N14 177.9(2) . . ?
N17 Co3 N14 82.7(2) . . ?
N13 Co3 N14 96.5(2) . . ?
N15 Co3 N19 89.8(2) . . ?
N17 Co3 N19 88.6(2) . . ?
N13 Co3 N19 89.0(2) . . ?
N14 Co3 N19 90.9(2) . . ?
N15 Co3 N21 89.5(2) . . ?
N17 Co3 N21 90.7(2) . . ?
N13 Co3 N21 91.8(2) . . ?
N14 Co3 N21 89.8(2) . . ?
N19 Co3 N21 178.9(2) . . ?
O7 Co4 N16 119.6(3) . . ?
O7 Co4 N18 119.3(3) . . ?
N16 Co4 N18 103.9(2) . . ?
O7 Co4 N23 101.8(3) . . ?
N16 Co4 N23 102.9(2) . . ?
N18 Co4 N23 107.7(2) . . ?
C4 N1 C1 117.7(5) . . ?
C4 N1 Co1 116.8(4) . . ?
C1 N1 Co1 125.5(4) . . ?
C9 N2 C3 118.7(5) . . ?
C9 N2 Co1 115.9(4) . . ?
C3 N2 Co1 125.5(4) . . ?
C5 N3 N4 109.5(5) . . ?
C5 N3 Co1 115.0(4) . . ?
N4 N3 Co1 134.8(4) . . ?
C7 N4 N3 107.2(5) . . ?
C7 N4 Co2 131.6(4) . . ?
N3 N4 Co2 121.2(4) . . ?
C10 N5 N6 109.6(5) . . ?
C10 N5 Co1 114.8(4) . . ?
N6 N5 Co1 135.3(4) . . ?
C12 N6 N5 107.6(5) . . ?
C12 N6 Co2 131.1(4) . . ?
N5 N6 Co2 121.3(4) . . ?
C18 N7 C14 116.1(5) . . ?
C18 N7 Co1 122.1(4) . . ?
C14 N7 Co1 121.6(4) . . ?
C16 N8 C22 124.7(5) . . ?
C16 N8 C19 123.0(5) . . ?
C22 N8 C19 112.2(5) . . ?
C23 N9 C27 115.5(5) . . ?
C23 N9 Co1 120.8(4) . . ?
C27 N9 Co1 123.6(4) . . ?
C25 N10 C28 125.9(6) . . ?
C25 N10 C31 123.3(6) . . ?
C28 N10 C31 110.8(6) . . ?
C36 N11 C32 115.2(6) . . ?
C36 N11 Co2 123.0(4) . . ?
C32 N11 Co2 121.7(4) . . ?
C34 N12 C37 122.7(6) . . ?
C34 N12 C40 124.4(5) . . ?
C37 N12 C40 112.1(5) . . ?
C46 N13 C43 119.6(6) . . ?
C46 N13 Co3 117.0(5) . . ?
C43 N13 Co3 123.3(4) . . ?
C51 N14 C45 119.3(6) . . ?
C51 N14 Co3 114.6(5) . . ?
C45 N14 Co3 126.1(4) . . ?
C47 N15 N16 110.4(5) . . ?
C47 N15 Co3 115.5(5) . . ?
N16 N15 Co3 134.0(4) . . ?
C49 N16 N15 106.5(6) . . ?
C49 N16 Co4 129.2(5) . . ?
N15 N16 Co4 124.2(4) . . ?
C52 N17 N18 109.8(6) . . ?
C52 N17 Co3 114.5(5) . . ?
N18 N17 Co3 135.7(4) . . ?
C54 N18 N17 106.9(6) . . ?
C54 N18 Co4 131.1(5) . . ?
N17 N18 Co4 121.8(4) . . ?
C56 N19 C60 116.7(5) . . ?
C56 N19 Co3 120.6(4) . . ?
C60 N19 Co3 122.7(4) . . ?
C58 N20 C61 124.4(5) . . ?
C58 N20 C64 123.1(5) . . ?
C61 N20 C64 112.6(5) . . ?
C69 N21 C65 113.7(5) . . ?
C69 N21 Co3 124.2(4) . . ?
C65 N21 Co3 122.1(4) . . ?
C67 N22 C70 125.2(5) . . ?
C67 N22 C73 122.6(5) . . ?
C70 N22 C73 112.1(5) . . ?
C74 N23 C78 115.0(6) . . ?
C74 N23 Co4 118.7(5) . . ?
C78 N23 Co4 126.3(5) . . ?
C76 N24 C82 122.7(6) . . ?
C76 N24 C79 122.0(6) . . ?
C82 N24 C79 114.9(6) . . ?
C41 O3 Co2 105.8(4) . . ?
C83 O7 Co4 109.8(10) . . ?
N1 C1 C2 112.6(5) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C3 113.8(5) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C2 113.2(5) . . ?
N2 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 N1 128.2(6) . . ?
O1 C4 C5 121.4(6) . . ?
N1 C4 C5 110.3(6) . . ?
N3 C5 C6 109.3(6) . . ?
N3 C5 C4 114.9(6) . . ?
C6 C5 C4 135.8(6) . . ?
C7 C6 C5 104.8(6) . . ?
C7 C6 H6 127.6 . . ?
C5 C6 H6 127.6 . . ?
N4 C7 C6 109.1(6) . . ?
N4 C7 C8 122.0(6) . . ?
C6 C7 C8 128.8(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 N2 124.7(5) . . ?
O2 C9 C10 122.8(5) . . ?
N2 C9 C10 112.5(5) . . ?
N5 C10 C11 108.6(5) . . ?
N5 C10 C9 113.9(5) . . ?
C11 C10 C9 137.3(6) . . ?
C12 C11 C10 104.6(6) . . ?
C12 C11 H11 127.7 . . ?
C10 C11 H11 127.7 . . ?
N6 C12 C11 109.7(6) . . ?
N6 C12 C13 121.7(6) . . ?
C11 C12 C13 128.7(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N7 123.7(5) . . ?
C15 C14 H14 118.2 . . ?
N7 C14 H14 118.2 . . ?
C14 C15 C16 121.0(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
N8 C16 C17 123.1(5) . . ?
N8 C16 C15 122.0(6) . . ?
C17 C16 C15 115.0(5) . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N7 C18 C17 123.4(5) . . ?
N7 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C20 C19 N8 104.1(5) . . ?
C20 C19 H19A 110.9 . . ?
N8 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
N8 C19 H19B 110.9 . . ?
H19A C19 H19B 109.0 . . ?
C21 C20 C19 109.5(6) . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 109.5(7) . . ?
C20 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
N8 C22 C21 104.5(6) . . ?
N8 C22 H22A 110.9 . . ?
C21 C22 H22A 110.9 . . ?
N8 C22 H22B 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
N9 C23 C24 125.0(6) . . ?
N9 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N10 C25 C24 120.0(6) . . ?
N10 C25 C26 123.6(6) . . ?
C24 C25 C26 116.5(6) . . ?
C27 C26 C25 119.7(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N9 C27 C26 124.3(6) . . ?
N9 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
C29 C28 N10 101.9(11) . . ?
N10 C28 C29' 103.4(10) . . ?
C29 C28 H28A 111.9 . . ?
N10 C28 H28A 111.6 . . ?
C29 C28 H28B 110.4 . . ?
N10 C28 H28B 111.6 . . ?
H28A C28 H28B 109.3 . . ?
N10 C28 H28C 111.5 . . ?
C29' C28 H28C 112.9 . . ?
N10 C28 H28D 110.7 . . ?
C29' C28 H28D 109.6 . . ?
H28C C28 H28D 108.8 . . ?
C28 C29 C30 102.2(16) . . ?
C28 C29 H29A 111.3 . . ?
C30 C29 H29A 111.3 . . ?
C28 C29 H29B 111.3 . . ?
C30 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
C31 C30 C29 98.3(14) . . ?
C31 C30 H30A 112.1 . . ?
C29 C30 H30A 112.1 . . ?
C31 C30 H30B 112.1 . . ?
C29 C30 H30B 112.1 . . ?
H30A C30 H30B 109.8 . . ?
N10 C31 C30 103.1(10) . . ?
N10 C31 C30' 100.7(9) . . ?
N10 C31 H31A 109.7 . . ?
C30 C31 H31A 110.2 . . ?
N10 C31 H31B 113.1 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.3 . . ?
N10 C31 H31C 110.7 . . ?
C30' C31 H31C 110.7 . . ?
N10 C31 H31D 113.1 . . ?
C30' C31 H31D 112.5 . . ?
H31C C31 H31D 109.0 . . ?
C30' C29' C28 101.0(14) . . ?
C30' C29' H29C 111.6 . . ?
C28 C29' H29C 111.6 . . ?
C30' C29' H29D 111.6 . . ?
C28 C29' H29D 111.6 . . ?
H29C C29' H29D 109.4 . . ?
C29' C30' C31 98.3(16) . . ?
C29' C30' H30C 112.1 . . ?
C31 C30' H30C 112.1 . . ?
C29' C30' H30D 112.1 . . ?
C31 C30' H30D 112.1 . . ?
H30C C30' H30D 109.7 . . ?
C33 C32 N11 125.4(6) . . ?
C33 C32 H32 117.3 . . ?
N11 C32 H32 117.3 . . ?
C32 C33 C34 118.9(6) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N12 C34 C35 123.1(6) . . ?
N12 C34 C33 121.9(6) . . ?
C35 C34 C33 115.0(6) . . ?
C36 C35 C34 119.5(6) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 N11 125.9(6) . . ?
C35 C36 H36 117.1 . . ?
N11 C36 H36 117.1 . . ?
N12 C37 C38 103.5(6) . . ?
N12 C37 H37A 111.1 . . ?
C38 C37 H37A 111.1 . . ?
N12 C37 H37B 111.1 . . ?
C38 C37 H37B 111.1 . . ?
H37A C37 H37B 109.0 . . ?
C39 C38 C37 107.4(7) . . ?
C39 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 C40 108.9(7) . . ?
C38 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
N12 C40 C39 103.5(6) . . ?
N12 C40 H40A 111.1 . . ?
C39 C40 H40A 111.1 . . ?
N12 C40 H40B 111.1 . . ?
C39 C40 H40B 111.1 . . ?
H40A C40 H40B 109.0 . . ?
O4 C41 O3 121.1(6) . . ?
O4 C41 C42 119.4(8) . . ?
O3 C41 C42 119.5(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N13 C43 C44 111.6(5) . . ?
N13 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
N13 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 114.4(6) . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
N14 C45 C44 112.7(5) . . ?
N14 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
N14 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
O5 C46 N13 126.2(7) . . ?
O5 C46 C47 122.6(6) . . ?
N13 C46 C47 111.2(6) . . ?
N15 C47 C48 108.0(6) . . ?
N15 C47 C46 114.6(6) . . ?
C48 C47 C46 137.1(7) . . ?
C47 C48 C49 105.6(6) . . ?
C47 C48 H48 127.2 . . ?
C49 C48 H48 127.2 . . ?
N16 C49 C48 109.5(6) . . ?
N16 C49 C50 120.3(8) . . ?
C48 C49 C50 130.2(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C51 N14 125.4(7) . . ?
O6 C51 C52 121.8(7) . . ?
N14 C51 C52 112.6(6) . . ?
N17 C52 C53 108.7(7) . . ?
N17 C52 C51 115.2(6) . . ?
C53 C52 C51 136.0(7) . . ?
C54 C53 C52 104.7(7) . . ?
C54 C53 H53 127.6 . . ?
C52 C53 H53 127.6 . . ?
N18 C54 C53 109.9(7) . . ?
N18 C54 C55 119.5(7) . . ?
C53 C54 C55 130.7(7) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N19 C56 C57 124.6(6) . . ?
N19 C56 H56 117.7 . . ?
C57 C56 H56 117.7 . . ?
C56 C57 C58 119.0(6) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
N20 C58 C59 121.8(6) . . ?
N20 C58 C57 122.2(6) . . ?
C59 C58 C57 116.1(5) . . ?
C60 C59 C58 120.7(6) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
N19 C60 C59 123.0(6) . . ?
N19 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
N20 C61 C62 102.4(6) . . ?
N20 C61 H61A 111.3 . . ?
C62 C61 H61A 111.3 . . ?
N20 C61 H61B 111.3 . . ?
C62 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
C63 C62 C61 109.2(6) . . ?
C63 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C62 C63 C64 106.3(6) . . ?
C62 C63 H63A 110.5 . . ?
C64 C63 H63A 110.5 . . ?
C62 C63 H63B 110.5 . . ?
C64 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
N20 C64 C63 103.9(6) . . ?
N20 C64 H64A 111.0 . . ?
C63 C64 H64A 111.0 . . ?
N20 C64 H64B 111.0 . . ?
C63 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
N21 C65 C66 125.7(6) . . ?
N21 C65 H65 117.2 . . ?
C66 C65 H65 117.2 . . ?
C65 C66 C67 119.8(6) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
N22 C67 C66 122.2(5) . . ?
N22 C67 C68 123.2(5) . . ?
C66 C67 C68 114.5(5) . . ?
C69 C68 C67 119.8(6) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
N21 C69 C68 126.6(6) . . ?
N21 C69 H69 116.7 . . ?
C68 C69 H69 116.7 . . ?
N22 C70 C71 104.4(5) . . ?
N22 C70 H70A 110.9 . . ?
C71 C70 H70A 110.9 . . ?
N22 C70 H70B 110.9 . . ?
C71 C70 H70B 110.9 . . ?
H70A C70 H70B 108.9 . . ?
C72 C71 C70 103.6(5) . . ?
C72 C71 H71A 111.0 . . ?
C70 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
C70 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
C71 C72 C73 105.7(5) . . ?
C71 C72 H72A 110.6 . . ?
C73 C72 H72A 110.6 . . ?
C71 C72 H72B 110.6 . . ?
C73 C72 H72B 110.6 . . ?
H72A C72 H72B 108.7 . . ?
N22 C73 C72 102.4(5) . . ?
N22 C73 H73A 111.3 . . ?
C72 C73 H73A 111.3 . . ?
N22 C73 H73B 111.3 . . ?
C72 C73 H73B 111.3 . . ?
H73A C73 H73B 109.2 . . ?
C75 C74 N23 125.6(7) . . ?
C75 C74 H74 117.2 . . ?
N23 C74 H74 117.2 . . ?
C74 C75 C76 119.5(7) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
N24 C76 C77 123.4(6) . . ?
N24 C76 C75 121.3(7) . . ?
C77 C76 C75 115.2(6) . . ?
C78 C77 C76 119.8(7) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
N23 C78 C77 124.8(7) . . ?
N23 C78 H78 117.6 . . ?
C77 C78 H78 117.6 . . ?
N24 C79 C80 103.8(6) . . ?
N24 C79 H79A 111.0 . . ?
C80 C79 H79A 111.0 . . ?
N24 C79 H79B 111.0 . . ?
C80 C79 H79B 111.0 . . ?
H79A C79 H79B 109.0 . . ?
C79 C80 C81 107.9(6) . . ?
C79 C80 H80A 110.1 . . ?
C81 C80 H80A 110.1 . . ?
C79 C80 H80B 110.1 . . ?
C81 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
C82 C81 C80 107.5(7) . . ?
C82 C81 H81A 110.2 . . ?
C80 C81 H81A 110.2 . . ?
C82 C81 H81B 110.2 . . ?
C80 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
N24 C82 C81 103.4(6) . . ?
N24 C82 H82A 111.1 . . ?
C81 C82 H82A 111.1 . . ?
N24 C82 H82B 111.1 . . ?
C81 C82 H82B 111.1 . . ?
H82A C82 H82B 109.0 . . ?
O7 C83 O8 128.2(14) . . ?
O7 C83 C84 115.6(14) . . ?
O8 C83 C84 116.0(12) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Cl2 C85 Cl1 107.3(8) . . ?
Cl2 C85 H85A 110.2 . . ?
Cl1 C85 H85A 110.2 . . ?
Cl2 C85 H85B 110.2 . . ?
Cl1 C85 H85B 110.2 . . ?
H85A C85 H85B 108.5 . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.104



