# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2061325'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_3                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: 
This MOF were grown under different conditions many times, however,we 
can only gain polycrystals which lead to poor data and high wR2 value. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H42 Co2 F4 N4 O9'
_chemical_formula_sum            'C72 H42 Co2 F4 N4 O9'
_chemical_formula_weight         1300.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6671 2.8827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   15.6937(13)
_cell_length_b                   16.1670(13)
_cell_length_c                   17.3817(15)
_cell_angle_alpha                78.765(4)
_cell_angle_beta                 81.283(4)
_cell_angle_gamma                82.367(4)
_cell_volume                     4251.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9196
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      50.35

_exptl_crystal_description       blocky
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    2.405
_shelx_estimated_absorpt_T_min   0.5008
_shelx_estimated_absorpt_T_max   0.7506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.6695.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46256
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         54.211
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15614
_reflns_number_gt                8050
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1631P)²+20.3200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15614
_refine_ls_number_parameters     1138
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.1312
_refine_ls_wR_factor_ref         0.3962
_refine_ls_wR_factor_gt          0.3543
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.62790(8) 0.83716(7) 0.06843(7) 0.0592(4) Uani 1 1 d . . . . .
Co2 Co 0.62926(8) -0.33741(8) 0.92854(8) 0.0629(4) Uani 1 1 d . . . . .
F1 F 1.0627(5) -0.2800(6) 0.7881(4) 0.134(3) Uani 1 1 d . . . . .
F2 F 1.2288(4) -0.2777(5) 0.7872(4) 0.118(2) Uani 1 1 d . . . . .
O1 O 0.6444(4) 0.7086(4) 0.0848(3) 0.0679(16) Uani 1 1 d . . . . .
O2 O 0.6198(4) 0.5957(3) 0.0414(3) 0.0620(15) Uani 1 1 d . . . . .
O3 O 0.6168(4) -0.0457(4) 0.1153(4) 0.0731(17) Uani 1 1 d . . . . .
O4 O 0.6137(4) -0.1671(4) 0.1960(4) 0.0729(17) Uani 1 1 d . . . . .
O5 O 0.6161(4) -0.2111(4) 0.9082(4) 0.0785(19) Uani 1 1 d . . . . .
O6 O 0.6389(4) -0.0976(4) 0.9538(4) 0.0715(17) Uani 1 1 d . . . . .
O7 O 0.6371(4) 0.5448(4) 0.8833(4) 0.0813(19) Uani 1 1 d . . . . .
O8 O 0.6459(5) 0.6655(4) 0.8030(4) 0.092(2) Uani 1 1 d . . . . .
O9' O 0.8125(8) 0.2332(6) 0.4822(6) 0.063(3) Uani 0.5 1 d . . P A 2
N1 N 0.4910(5) 0.8376(5) 0.0714(5) 0.083(3) Uani 1 1 d . . . . .
N2 N -0.2336(5) 0.8341(5) 0.0628(5) 0.070(2) Uani 1 1 d . . . . .
N3 N 0.7653(5) -0.3405(5) 0.9252(5) 0.074(2) Uani 1 1 d . . . . .
N4 N 1.4912(5) -0.3280(4) 0.9341(5) 0.070(2) Uani 1 1 d . . . . .
C1 C 0.4446(6) 0.7820(6) 0.1243(6) 0.077(3) Uani 1 1 d . . . . .
H1 H 0.4742 0.7450 0.1636 0.092 Uiso 1 1 calc R U . . .
C2 C 0.3606(6) 0.7751(6) 0.1254(6) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.3331 0.7323 0.1625 0.091 Uiso 1 1 calc R U . . .
C3 C 0.3118(6) 0.8328(5) 0.0700(5) 0.064(2) Uani 1 1 d . . . . .
C4 C 0.3596(6) 0.8942(5) 0.0159(5) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.3310 0.9359 -0.0208 0.072 Uiso 1 1 calc R U . . .
C5 C 0.4467(6) 0.8922(5) 0.0176(5) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.4780 0.9311 -0.0210 0.079 Uiso 1 1 calc R U . . .
C6 C 0.2188(6) 0.8322(6) 0.0698(6) 0.072(3) Uani 1 1 d . . . . .
C7 C 0.1617(7) 0.8079(7) 0.1378(7) 0.088(3) Uani 1 1 d . . . . .
H7 H 0.1839 0.7900 0.1870 0.106 Uiso 0.5 1 calc R U P B 5
C8 C 0.0760(7) 0.8091(7) 0.1357(6) 0.081(3) Uani 1 1 d . . . . .
H8 H 0.0400 0.7906 0.1834 0.098 Uiso 0.5 1 calc R U P C 5
C9 C 0.0384(6) 0.8362(6) 0.0668(6) 0.073(3) Uani 1 1 d . . . . .
C10 C 0.0932(6) 0.8590(5) -0.0019(6) 0.062(2) Uani 1 1 d . . . . .
H10 H 0.0703 0.8763 -0.0508 0.075 Uiso 0.5 1 calc R U P D 4
C11 C 0.1809(6) 0.8568(5) -0.0002(6) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.2171 0.8726 -0.0484 0.076 Uiso 0.5 1 calc R U P E 4
C12 C -0.1881(6) 0.7691(6) 0.1057(7) 0.079(3) Uani 1 1 d . . . . .
H12 H -0.2171 0.7220 0.1335 0.095 Uiso 1 1 calc R U . . .
C13 C -0.1013(7) 0.7688(7) 0.1105(7) 0.093(3) Uani 1 1 d . . . . .
H13 H -0.0723 0.7243 0.1445 0.111 Uiso 1 1 calc R U . . .
C14 C -0.0564(6) 0.8339(6) 0.0655(6) 0.071(3) Uani 1 1 d . . . . .
C15 C -0.1015(6) 0.9004(5) 0.0184(5) 0.065(2) Uani 1 1 d . . . . .
H15 H -0.0729 0.9456 -0.0139 0.078 Uiso 1 1 calc R U . . .
C16 C -0.1912(6) 0.8974(6) 0.0209(5) 0.068(2) Uani 1 1 d . . . . .
H16 H -0.2231 0.9434 -0.0090 0.082 Uiso 1 1 calc R U . . .
C17 C 0.8118(7) -0.4003(6) 0.9682(6) 0.076(3) Uani 1 1 d . . . . .
H17 H 0.7840 -0.4467 0.9994 0.091 Uiso 1 1 calc R U . . .
C18 C 0.9004(6) -0.3992(6) 0.9701(7) 0.079(3) Uani 1 1 d . . . . .
H18 H 0.9306 -0.4436 1.0031 0.095 Uiso 1 1 calc R U . . .
C19 C 0.9438(7) -0.3353(7) 0.9253(6) 0.080(3) Uani 1 1 d . . . . .
C20 C 0.8963(7) -0.2763(7) 0.8804(6) 0.086(3) Uani 1 1 d . . . . .
H20 H 0.9239 -0.2322 0.8451 0.103 Uiso 1 1 calc R U . . .
C21 C 0.8098(7) -0.2775(7) 0.8836(7) 0.094(4) Uani 1 1 d . . . . .
H21 H 0.7785 -0.2304 0.8545 0.113 Uiso 1 1 calc R U . . .
C22 C 1.0382(6) -0.3332(6) 0.9260(6) 0.070(3) Uani 1 1 d . . . . .
C23 C 1.0761(6) -0.3627(6) 0.9958(6) 0.075(3) Uani 1 1 d . . . . .
H23 H 1.0419 -0.3854 1.0432 0.090 Uiso 1 1 calc R U . . .
C24 C 1.1629(7) -0.3585(6) 0.9952(6) 0.075(3) Uani 1 1 d . . . . .
H24 H 1.1862 -0.3779 1.0437 0.090 Uiso 1 1 calc R U . . .
C25 C 1.2209(6) -0.3274(6) 0.9278(6) 0.071(3) Uani 1 1 d . . . . .
C26 C 1.1797(7) -0.3032(7) 0.8584(7) 0.083(3) Uani 1 1 d . . . . .
C27 C 1.0935(6) -0.3056(6) 0.8606(6) 0.073(3) Uani 1 1 d . . . . .
C28 C 1.4434(6) -0.3848(5) 0.9819(6) 0.077(3) Uani 1 1 d . . . . .
H28 H 1.4713 -0.4266 1.0190 0.092 Uiso 1 1 calc R U . . .
C29 C 1.3597(6) -0.3861(5) 0.9806(6) 0.074(3) Uani 1 1 d . . . . .
H29 H 1.3306 -0.4284 1.0169 0.088 Uiso 1 1 calc R U . . .
C30 C 1.3124(6) -0.3290(5) 0.9292(5) 0.063(2) Uani 1 1 d . . . . .
C31 C 1.3614(6) -0.2677(5) 0.8809(5) 0.063(2) Uani 1 1 d . . . . .
H31 H 1.3339 -0.2234 0.8456 0.076 Uiso 1 1 calc R U . . .
C32 C 1.4472(6) -0.2708(6) 0.8837(6) 0.071(3) Uani 1 1 d . . . . .
H32 H 1.4784 -0.2298 0.8477 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6276(5) -0.1335(5) 0.9000(5) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.6302(7) -0.0852(6) 0.8182(6) 0.074(3) Uani 1 1 d . U . . .
C35' C 0.6521(16) -0.1240(16) 0.7603(15) 0.054(6) Uani 0.5 1 d . . P A 2
H35' H 0.6569 -0.1842 0.7676 0.065 Uiso 0.5 1 calc R U P A 2
C36' C 0.6692(15) -0.0742(12) 0.6844(11) 0.072(5) Uani 0.5 1 d . . P A 2
H36' H 0.6816 -0.1022 0.6401 0.086 Uiso 0.5 1 calc R U P A 2
C37' C 0.6687(13) 0.0093(11) 0.6715(10) 0.066(5) Uani 0.5 1 d . . P A 2
C38' C 0.6568(16) 0.0531(14) 0.7349(13) 0.075(6) Uani 0.5 1 d . U P A 2
H38' H 0.6572 0.1129 0.7261 0.090 Uiso 0.5 1 calc R U P A 2
C39' C 0.644(3) 0.006(2) 0.812(2) 0.061(10) Uani 0.5 1 d . U P A 2
H39' H 0.6448 0.0299 0.8578 0.073 Uiso 0.5 1 calc R U P A 2
C40' C 0.6918(12) 0.0554(10) 0.5895(10) 0.061(4) Uani 0.5 1 d . . P A 2
C41' C 0.6708(13) 0.0243(10) 0.5229(11) 0.069(5) Uani 0.5 1 d . . P A 2
H41' H 0.6396 -0.0239 0.5316 0.083 Uiso 0.5 1 calc R U P A 2
C42' C 0.6958(13) 0.0645(11) 0.4463(9) 0.066(5) Uani 0.5 1 d . . P A 2
C43' C 0.7401(12) 0.1350(10) 0.4321(9) 0.059(4) Uani 0.5 1 d . . P A 2
H43' H 0.7577 0.1615 0.3793 0.071 Uiso 0.5 1 calc R U P A 2
C44' C 0.7600(12) 0.1689(10) 0.4991(11) 0.067(5) Uani 0.5 1 d . . P A 2
C45' C 0.7375(13) 0.1241(11) 0.5719(12) 0.074(5) Uani 0.5 1 d . . P A 2
H45' H 0.7555 0.1423 0.6151 0.089 Uiso 0.5 1 calc R U P A 2
C46' C 0.6761(13) 0.0258(10) 0.3773(9) 0.060(5) Uani 0.5 1 d . . P A 2
C47' C 0.6875(12) -0.0599(10) 0.3842(9) 0.061(4) Uani 0.5 1 d . . P A 2
H47' H 0.7074 -0.0950 0.4299 0.073 Uiso 0.5 1 calc R U P A 2
C48' C 0.6686(11) -0.0950(9) 0.3209(9) 0.054(4) Uani 0.5 1 d . . P A 2
H48' H 0.6723 -0.1548 0.3246 0.065 Uiso 0.5 1 calc R U P A 2
C49' C 0.6453(15) -0.0429(12) 0.2556(10) 0.058(5) Uani 0.5 1 d . . P A 2
C50' C 0.6344(14) 0.0374(12) 0.2470(13) 0.060(5) Uani 0.5 1 d . . P A 2
H50' H 0.6174 0.0716 0.1997 0.072 Uiso 0.5 1 calc R U P A 2
C51' C 0.6489(13) 0.0741(11) 0.3121(9) 0.060(4) Uani 0.5 1 d . . P A 2
H51' H 0.6391 0.1339 0.3088 0.072 Uiso 0.5 1 calc R U P A 2
C52 C 0.6159(7) -0.0906(6) 0.1805(6) 0.083(3) Uani 1 1 d . . . . .
C53 C 0.6422(7) 0.5856(6) 0.8110(6) 0.077(3) Uani 1 1 d . . . . .
C54' C 0.6542(15) 0.5463(12) 0.7528(9) 0.049(5) Uani 0.5 1 d . . P A 2
C55' C 0.6452(17) 0.4601(13) 0.7564(14) 0.079(7) Uani 0.5 1 d . . P A 2
H55' H 0.6338 0.4254 0.8069 0.095 Uiso 0.5 1 calc R U P A 2
C56' C 0.6516(13) 0.4271(11) 0.6961(9) 0.062(5) Uani 0.5 1 d . . P A 2
H56' H 0.6344 0.3719 0.7015 0.075 Uiso 0.5 1 calc R U P A 2
C57' C 0.6850(12) 0.4709(13) 0.6172(10) 0.067(5) Uani 0.5 1 d . . P A 2
C58' C 0.6901(11) 0.5475(10) 0.6131(10) 0.055(4) Uani 0.5 1 d . . P A 2
H58' H 0.7007 0.5807 0.5618 0.066 Uiso 0.5 1 calc R U P A 2
C59' C 0.6816(11) 0.5896(13) 0.6789(11) 0.070(5) Uani 0.5 1 d . . P A 2
H59' H 0.6945 0.6466 0.6719 0.084 Uiso 0.5 1 calc R U P A 2
C60' C 0.6959(13) 0.4250(11) 0.5481(10) 0.064(5) Uani 0.5 1 d . . P A 2
C61' C 0.7488(15) 0.3399(11) 0.5467(11) 0.078(6) Uani 0.5 1 d . . P A 2
H61' H 0.7710 0.3094 0.5933 0.094 Uiso 0.5 1 calc R U P A 2
C62' C 0.7632(11) 0.3100(9) 0.4856(9) 0.054(4) Uani 0.5 1 d . . P A 2
C63' C 0.7409(12) 0.3571(10) 0.4109(10) 0.066(5) Uani 0.5 1 d . . P A 2
H63' H 0.7589 0.3355 0.3633 0.079 Uiso 0.5 1 calc R U P A 2
C64' C 0.6908(13) 0.4378(10) 0.4108(10) 0.067(5) Uani 0.5 1 d . . P A 2
C65' C 0.6754(13) 0.4685(10) 0.4769(10) 0.062(4) Uani 0.5 1 d . . P A 2
H65' H 0.6481 0.5248 0.4748 0.074 Uiso 0.5 1 calc R U P A 2
C66' C 0.6711(13) 0.4862(11) 0.3312(10) 0.069(5) Uani 0.5 1 d . . P A 2
C67' C 0.6542(14) 0.4496(10) 0.2689(11) 0.070(5) Uani 0.5 1 d . . P A 2
H67' H 0.6505 0.3903 0.2774 0.084 Uiso 0.5 1 calc R U P A 2
C68' C 0.6427(18) 0.4986(18) 0.1944(15) 0.098(9) Uani 0.5 1 d . . P A 2
H68' H 0.6402 0.4699 0.1522 0.117 Uiso 0.5 1 calc R U P A 2
C69' C 0.635(2) 0.5835(12) 0.1794(11) 0.063(7) Uani 0.5 1 d . . P A 2
C70' C 0.6579(15) 0.6262(15) 0.2415(14) 0.083(6) Uani 0.5 1 d . U P A 2
H70' H 0.6649 0.6850 0.2299 0.100 Uiso 0.5 1 calc R U P A 2
C71' C 0.6689(12) 0.5787(10) 0.3173(10) 0.061(4) Uani 0.5 1 d . . P A 2
H71' H 0.6749 0.6067 0.3592 0.073 Uiso 0.5 1 calc R U P A 2
C72 C 0.6283(6) 0.6327(6) 0.0970(6) 0.068(3) Uani 1 1 d . . . . .
F3 F 0.0274(6) 0.7894(9) 0.2093(6) 0.097(4) Uani 0.5 1 d . . P F 4
F3A F 0.2292(9) 0.8887(10) -0.0724(9) 0.119(5) Uani 0.5 1 d . . P G 3
F4 F 0.1923(6) 0.7864(7) 0.2095(6) 0.078(3) Uani 0.5 1 d . . P H 4
F4B F 0.0665(11) 0.8832(11) -0.0742(10) 0.141(6) Uani 0.5 1 d . . P I 3
O9 O 0.4427(8) 0.2683(6) 0.5153(7) 0.064(3) Uani 0.5 1 d . . P A 1
C35 C 0.6083(15) -0.1230(15) 0.7527(14) 0.050(5) Uani 0.5 1 d . . P A 1
H35 H 0.6041 -0.1822 0.7606 0.060 Uiso 0.5 1 calc R U P A 1
C36 C 0.5944(17) -0.0735(11) 0.6815(11) 0.077(6) Uani 0.5 1 d . . P A 1
H36 H 0.5892 -0.1018 0.6396 0.093 Uiso 0.5 1 calc R U P A 1
C37 C 0.5873(13) 0.0112(10) 0.6657(11) 0.064(5) Uani 0.5 1 d . . P A 1
C38 C 0.5974(17) 0.0528(13) 0.7280(11) 0.070(6) Uani 0.5 1 d . . P A 1
H38 H 0.5915 0.1129 0.7210 0.084 Uiso 0.5 1 calc R U P A 1
C39 C 0.616(2) 0.003(2) 0.800(2) 0.046(6) Uani 0.5 1 d . . P A 1
H39 H 0.6201 0.0327 0.8408 0.055 Uiso 0.5 1 calc R U P A 1
C40 C 0.5605(13) 0.0642(11) 0.5909(10) 0.066(5) Uani 0.5 1 d . . P A 1
C41 C 0.5811(13) 0.0283(10) 0.5216(10) 0.066(5) Uani 0.5 1 d . . P A 1
H41 H 0.6180 -0.0232 0.5212 0.079 Uiso 0.5 1 calc R U P A 1
C42 C 0.5437(12) 0.0728(10) 0.4499(9) 0.060(4) Uani 0.5 1 d . . P A 1
C43 C 0.5020(11) 0.1526(10) 0.4490(10) 0.059(4) Uani 0.5 1 d . . P A 1
H43 H 0.4814 0.1835 0.4019 0.071 Uiso 0.5 1 calc R U P A 1
C44 C 0.4893(13) 0.1899(12) 0.5182(10) 0.069(5) Uani 0.5 1 d . . P A 1
C45 C 0.5176(11) 0.1444(10) 0.5888(11) 0.063(4) Uani 0.5 1 d . . P A 1
H45 H 0.5070 0.1690 0.6352 0.076 Uiso 0.5 1 calc R U P A 1
C46 C 0.5636(13) 0.0328(10) 0.3778(10) 0.063(5) Uani 0.5 1 d . . P A 1
C47 C 0.5517(15) -0.0578(13) 0.3865(14) 0.089(6) Uani 0.5 1 d . . P A 1
H47 H 0.5286 -0.0887 0.4358 0.106 Uiso 0.5 1 calc R U P A 1
C48 C 0.5743(14) -0.0951(10) 0.3229(9) 0.068(5) Uani 0.5 1 d . . P A 1
H48 H 0.5798 -0.1552 0.3293 0.082 Uiso 0.5 1 calc R U P A 1
C49 C 0.5898(17) -0.0476(12) 0.2488(12) 0.069(5) Uani 0.5 1 d . . P A 1
C50 C 0.5848(16) 0.0383(14) 0.2390(14) 0.069(6) Uani 0.5 1 d . . P A 1
H50 H 0.5907 0.0709 0.1872 0.083 Uiso 0.5 1 calc R U P A 1
C51 C 0.5711(13) 0.0794(9) 0.3046(10) 0.062(5) Uani 0.5 1 d . . P A 1
H51 H 0.5671 0.1395 0.2973 0.074 Uiso 0.5 1 calc R U P A 1
C59 C 0.6461(16) 0.5788(11) 0.6600(13) 0.132(8) Uani 0.5 1 d G U P A 1
H59 H 0.6695 0.6318 0.6484 0.159 Uiso 0.5 1 calc R U P A 1
C54 C 0.6282(17) 0.5385(12) 0.7380(12) 0.123(12) Uani 0.5 1 d G U P A 1
C55 C 0.5940(15) 0.4610(12) 0.7549(7) 0.108(11) Uani 0.5 1 d G U P A 1
H55 H 0.5818 0.4335 0.8082 0.129 Uiso 0.5 1 calc R U P A 1
C56 C 0.5776(13) 0.4238(9) 0.6937(8) 0.099(8) Uani 0.5 1 d G U P A 1
H56 H 0.5542 0.3709 0.7052 0.119 Uiso 0.5 1 calc R U P A 1
C57 C 0.5954(13) 0.4641(11) 0.6156(7) 0.108(7) Uani 0.5 1 d G U P A 1
C58 C 0.6297(14) 0.5416(11) 0.5988(9) 0.129(7) Uani 0.5 1 d G U P A 1
H58 H 0.6418 0.5691 0.5454 0.155 Uiso 0.5 1 calc R U P A 1
C60 C 0.5635(13) 0.4321(10) 0.5528(10) 0.064(5) Uani 0.5 1 d . . P A 1
C61 C 0.5191(11) 0.3596(10) 0.5620(11) 0.064(5) Uani 0.5 1 d . . P A 1
H61 H 0.5049 0.3294 0.6141 0.077 Uiso 0.5 1 calc R U P A 1
C62 C 0.4972(10) 0.3324(8) 0.5055(8) 0.044(3) Uani 0.5 1 d . . P A 1
C63 C 0.5121(11) 0.3708(10) 0.4250(9) 0.055(4) Uani 0.5 1 d . . P A 1
H63 H 0.4927 0.3502 0.3838 0.066 Uiso 0.5 1 calc R U P A 1
C64 C 0.5610(13) 0.4464(9) 0.4104(9) 0.062(5) Uani 0.5 1 d . . P A 1
C65 C 0.5860(13) 0.4702(9) 0.4723(9) 0.062(5) Uani 0.5 1 d . . P A 1
H65 H 0.6212 0.5156 0.4619 0.074 Uiso 0.5 1 calc R U P A 1
C66 C 0.5779(9) 0.4926(6) 0.3267(5) 0.063(4) Uani 0.5 1 d G U P A 1
C67 C 0.5830(9) 0.4506(6) 0.2633(7) 0.064(5) Uani 0.5 1 d G U P A 1
H67 H 0.5741 0.3923 0.2726 0.076 Uiso 0.5 1 calc R U P A 1
C68 C 0.6010(12) 0.4939(9) 0.1864(6) 0.067(5) Uani 0.5 1 d G U P A 1
H68 H 0.6044 0.4652 0.1431 0.081 Uiso 0.5 1 calc R U P A 1
C69 C 0.6140(14) 0.5792(9) 0.1729(6) 0.089(13) Uani 0.5 1 d G U P A 1
C70 C 0.6090(12) 0.6212(6) 0.2363(8) 0.073(5) Uani 0.5 1 d G U P A 1
H70 H 0.6179 0.6795 0.2270 0.087 Uiso 0.5 1 calc R U P A 1
C71 C 0.5909(9) 0.5779(6) 0.3132(6) 0.059(4) Uani 0.5 1 d G U P A 1
H71 H 0.5875 0.6066 0.3565 0.071 Uiso 0.5 1 calc R U P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.029(6) . ?
Co1 O6 2.059(6) 1_564 ?
Co1 N1 2.140(8) . ?
Co1 N2 2.155(7) 1_655 ?
Co1 O3 2.180(6) 1_565 ?
Co1 O4 2.183(6) 1_565 ?
Co1 C52 2.432(12) 1_565 ?
Co2 O5 1.992(6) . ?
Co2 O2 2.041(5) 1_546 ?
Co2 N3 2.121(7) . ?
Co2 N4 2.140(8) 1_455 ?
Co2 O8 2.150(8) 1_545 ?
Co2 O7 2.180(7) 1_545 ?
F1 C27 1.386(11) . ?
F2 C26 1.375(12) . ?
O1 C72 1.256(10) . ?
O2 C72 1.263(11) . ?
O2 Co2 2.041(5) 1_564 ?
O3 C52 1.221(10) . ?
O3 Co1 2.180(6) 1_545 ?
O4 C52 1.218(10) . ?
O4 Co1 2.183(6) 1_545 ?
O5 C33 1.269(10) . ?
O6 C33 1.237(10) . ?
O6 Co1 2.059(6) 1_546 ?
O7 C53 1.297(11) . ?
O7 Co2 2.180(7) 1_565 ?
O8 C53 1.281(11) . ?
O8 Co2 2.150(8) 1_565 ?
O9' C44' 1.37(2) . ?
O9' C62' 1.380(18) . ?
N1 C1 1.354(11) . ?
N1 C5 1.359(11) . ?
N2 C16 1.329(10) . ?
N2 C12 1.352(11) . ?
N2 Co1 2.155(7) 1_455 ?
N3 C17 1.312(11) . ?
N3 C21 1.341(12) . ?
N4 C28 1.340(11) . ?
N4 C32 1.341(11) . ?
N4 Co2 2.140(8) 1_655 ?
C1 C2 1.336(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.437(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.432(11) . ?
C3 C6 1.462(13) . ?
C4 C5 1.369(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.395(13) . ?
C6 C11 1.399(13) . ?
C7 C8 1.349(13) . ?
C7 F4 1.369(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(13) . ?
C8 F3 1.389(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(13) . ?
C9 C14 1.497(12) . ?
C10 F4B 1.353(17) . ?
C10 C11 1.377(12) . ?
C10 H10 0.9500 . ?
C11 F3A 1.407(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(12) . ?
C15 C16 1.407(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.397(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.332(13) . ?
C19 C22 1.489(13) . ?
C20 C21 1.353(14) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.359(13) . ?
C22 C23 1.404(13) . ?
C23 C24 1.371(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.422(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(14) . ?
C25 C30 1.437(12) . ?
C26 C27 1.353(13) . ?
C28 C29 1.319(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(11) . ?
C31 C32 1.348(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.480(12) . ?
C34 C35' 1.27(3) . ?
C34 C39 1.39(4) . ?
C34 C35 1.49(3) . ?
C34 C39' 1.49(4) . ?
C35' C36' 1.41(3) . ?
C35' H35' 0.9500 . ?
C36' C37' 1.32(2) . ?
C36' H36' 0.9500 . ?
C37' C38' 1.40(3) . ?
C37' C40' 1.49(2) . ?
C38' C39' 1.41(4) . ?
C38' H38' 0.9500 . ?
C39' H39' 0.9500 . ?
C40' C45' 1.36(2) . ?
C40' C41' 1.44(2) . ?
C41' C42' 1.39(2) . ?
C41' H41' 0.9500 . ?
C42' C43' 1.38(2) . ?
C42' C46' 1.54(2) . ?
C43' C44' 1.47(2) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.35(2) . ?
C45' H45' 0.9500 . ?
C46' C51' 1.34(2) . ?
C46' C47' 1.36(2) . ?
C47' C48' 1.42(2) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.34(2) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.27(3) . ?
C49' C52 1.78(2) . ?
C50' C51' 1.43(3) . ?
C50' H50' 0.9500 . ?
C51' H51' 0.9500 . ?
C52 C49 1.47(2) . ?
C52 Co1 2.432(12) 1_545 ?
C53 C54' 1.274(18) . ?
C53 C54 1.655(17) . ?
C54' C59' 1.37(2) . ?
C54' C55' 1.41(2) . ?
C55' C56' 1.25(3) . ?
C55' H55' 0.9500 . ?
C56' C57' 1.47(2) . ?
C56' H56' 0.9500 . ?
C57' C58' 1.24(2) . ?
C57' C60' 1.51(2) . ?
C58' C59' 1.42(3) . ?
C58' H58' 0.9500 . ?
C59' H59' 0.9500 . ?
C60' C65' 1.36(2) . ?
C60' C61' 1.51(3) . ?
C61' C62' 1.23(2) . ?
C61' H61' 0.9500 . ?
C62' C63' 1.44(2) . ?
C63' C64' 1.43(2) . ?
C63' H63' 0.9500 . ?
C64' C65' 1.32(2) . ?
C64' C66' 1.51(2) . ?
C65' H65' 0.9500 . ?
C66' C67' 1.40(3) . ?
C66' C71' 1.46(2) . ?
C67' C68' 1.40(3) . ?
C67' H67' 0.9500 . ?
C68' C69' 1.34(3) . ?
C68' H68' 0.9500 . ?
C69' C70' 1.50(3) . ?
C69' C72 1.51(2) . ?
C70' C71' 1.41(3) . ?
C70' H70' 0.9500 . ?
C71' H71' 0.9500 . ?
C72 C69 1.433(12) . ?
O9 C44 1.37(2) . ?
O9 C62 1.399(17) . ?
C35 C36 1.37(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.34(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.42(3) . ?
C37 C40 1.49(2) . ?
C38 C39 1.39(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.38(2) . ?
C40 C41 1.41(2) . ?
C40 C47 1.76(3) 2_656 ?
C41 C42 1.47(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.37(2) . ?
C42 C46 1.49(2) . ?
C43 C44 1.42(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.41(2) . ?
C45 C47 1.83(3) 2_656 ?
C45 H45 0.9500 . ?
C46 C51 1.34(2) . ?
C46 C47 1.48(2) . ?
C47 C48 1.34(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.37(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.36(3) . ?
C50 C51 1.40(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C59 C54 1.3900 . ?
C59 C58 1.3900 . ?
C59 H59 0.9500 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 C60 1.47(2) . ?
C58 H58 0.9500 . ?
C60 C61 1.41(2) . ?
C60 C65 1.43(2) . ?
C61 C62 1.26(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.413(19) . ?
C63 C64 1.49(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.34(2) . ?
C64 C66 1.502(17) . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?

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
O1 Co1 O6 117.5(3) . 1_564 ?
O1 Co1 N1 91.0(3) . . ?
O6 Co1 N1 91.4(3) 1_564 . ?
O1 Co1 N2 87.9(3) . 1_655 ?
O6 Co1 N2 87.9(3) 1_564 1_655 ?
N1 Co1 N2 178.2(3) . 1_655 ?
O1 Co1 O3 150.2(2) . 1_565 ?
O6 Co1 O3 91.7(3) 1_564 1_565 ?
N1 Co1 O3 94.4(3) . 1_565 ?
N2 Co1 O3 87.3(3) 1_655 1_565 ?
O1 Co1 O4 90.6(2) . 1_565 ?
O6 Co1 O4 151.6(3) 1_564 1_565 ?
N1 Co1 O4 91.4(3) . 1_565 ?
N2 Co1 O4 90.0(3) 1_655 1_565 ?
O3 Co1 O4 60.0(2) 1_565 1_565 ?
O1 Co1 C52 120.3(3) . 1_565 ?
O6 Co1 C52 121.7(3) 1_564 1_565 ?
N1 Co1 C52 94.9(4) . 1_565 ?
N2 Co1 C52 86.9(4) 1_655 1_565 ?
O3 Co1 C52 30.1(2) 1_565 1_565 ?
O4 Co1 C52 30.0(2) 1_565 1_565 ?
O5 Co2 O2 120.8(3) . 1_546 ?
O5 Co2 N3 91.0(3) . . ?
O2 Co2 N3 90.7(3) 1_546 . ?
O5 Co2 N4 86.3(3) . 1_455 ?
O2 Co2 N4 89.4(3) 1_546 1_455 ?
N3 Co2 N4 177.0(3) . 1_455 ?
O5 Co2 O8 89.1(3) . 1_545 ?
O2 Co2 O8 150.1(3) 1_546 1_545 ?
N3 Co2 O8 90.0(3) . 1_545 ?
N4 Co2 O8 91.5(3) 1_455 1_545 ?
O5 Co2 O7 148.8(3) . 1_545 ?
O2 Co2 O7 89.9(2) 1_546 1_545 ?
N3 Co2 O7 94.5(3) . 1_545 ?
N4 Co2 O7 88.5(3) 1_455 1_545 ?
O8 Co2 O7 60.3(2) 1_545 1_545 ?
C72 O1 Co1 161.4(6) . . ?
C72 O2 Co2 118.8(5) . 1_564 ?
C52 O3 Co1 86.5(6) . 1_545 ?
C52 O4 Co1 86.4(6) . 1_545 ?
C33 O5 Co2 165.1(6) . . ?
C33 O6 Co1 119.2(5) . 1_546 ?
C53 O7 Co2 91.4(6) . 1_565 ?
C53 O8 Co2 93.2(6) . 1_565 ?
C44' O9' C62' 110.0(14) . . ?
C1 N1 C5 116.5(8) . . ?
C1 N1 Co1 122.3(6) . . ?
C5 N1 Co1 121.2(6) . . ?
C16 N2 C12 118.0(8) . . ?
C16 N2 Co1 121.6(6) . 1_455 ?
C12 N2 Co1 120.3(6) . 1_455 ?
C17 N3 C21 114.2(8) . . ?
C17 N3 Co2 123.2(6) . . ?
C21 N3 Co2 122.4(7) . . ?
C28 N4 C32 114.6(8) . . ?
C28 N4 Co2 122.5(6) . 1_655 ?
C32 N4 Co2 122.5(6) . 1_655 ?
C2 C1 N1 125.0(8) . . ?
C2 C1 H1 117.5 . . ?
N1 C1 H1 117.5 . . ?
C1 C2 C3 119.7(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 115.7(8) . . ?
C4 C3 C6 121.2(8) . . ?
C2 C3 C6 123.1(8) . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 123.6(8) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C11 115.3(9) . . ?
C7 C6 C3 123.3(9) . . ?
C11 C6 C3 121.4(9) . . ?
C8 C7 F4 118.6(10) . . ?
C8 C7 C6 121.9(10) . . ?
F4 C7 C6 119.4(10) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 122.6(9) . . ?
C7 C8 F3 114.6(10) . . ?
C9 C8 F3 122.5(10) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 117.0(8) . . ?
C10 C9 C14 121.2(9) . . ?
C8 C9 C14 121.5(9) . . ?
F4B C10 C11 115.7(11) . . ?
F4B C10 C9 123.9(11) . . ?
C11 C10 C9 120.4(9) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 122.7(9) . . ?
C10 C11 F3A 115.4(10) . . ?
C6 C11 F3A 121.7(10) . . ?
C10 C11 H11 118.7 . . ?
C6 C11 H11 118.7 . . ?
N2 C12 C13 122.3(9) . . ?
N2 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 119.6(10) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.0(9) . . ?
C13 C14 C9 122.1(9) . . ?
C15 C14 C9 118.9(8) . . ?
C14 C15 C16 117.1(8) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
N2 C16 C15 123.8(8) . . ?
N2 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
N3 C17 C18 123.1(9) . . ?
N3 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 121.0(10) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 115.3(10) . . ?
C20 C19 C22 122.9(10) . . ?
C18 C19 C22 121.8(9) . . ?
C19 C20 C21 121.7(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
N3 C21 C20 124.4(9) . . ?
N3 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
C27 C22 C23 115.7(9) . . ?
C27 C22 C19 123.5(9) . . ?
C23 C22 C19 120.7(9) . . ?
C24 C23 C22 119.6(9) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 125.2(9) . . ?
C23 C24 H24 117.4 . . ?
C25 C24 H24 117.4 . . ?
C26 C25 C24 112.4(9) . . ?
C26 C25 C30 124.3(9) . . ?
C24 C25 C30 123.0(9) . . ?
C27 C26 F2 119.4(10) . . ?
C27 C26 C25 121.4(10) . . ?
F2 C26 C25 119.1(9) . . ?
C26 C27 C22 125.5(10) . . ?
C26 C27 F1 114.7(9) . . ?
C22 C27 F1 119.7(9) . . ?
C29 C28 N4 123.9(9) . . ?
C29 C28 H28 118.1 . . ?
N4 C28 H28 118.1 . . ?
C28 C29 C30 123.3(9) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C31 113.1(8) . . ?
C29 C30 C25 124.5(8) . . ?
C31 C30 C25 122.2(8) . . ?
C32 C31 C30 120.8(8) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N4 C32 C31 124.2(8) . . ?
N4 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
O6 C33 O5 125.2(7) . . ?
O6 C33 C34 119.4(8) . . ?
O5 C33 C34 115.4(8) . . ?
C35' C34 C33 119.6(14) . . ?
C39 C34 C33 123.8(16) . . ?
C39 C34 C35 109.6(15) . . ?
C33 C34 C35 121.4(11) . . ?
C35' C34 C39' 122(2) . . ?
C33 C34 C39' 112.9(16) . . ?
C34 C35' C36' 117(2) . . ?
C34 C35' H35' 121.3 . . ?
C36' C35' H35' 121.3 . . ?
C37' C36' C35' 124(2) . . ?
C37' C36' H36' 118.1 . . ?
C35' C36' H36' 118.1 . . ?
C36' C37' C38' 120.5(17) . . ?
C36' C37' C40' 119.4(18) . . ?
C38' C37' C40' 119.7(16) . . ?
C37' C38' C39' 118(2) . . ?
C37' C38' H38' 121.0 . . ?
C39' C38' H38' 121.0 . . ?
C38' C39' C34 116(3) . . ?
C38' C39' H39' 122.1 . . ?
C34 C39' H39' 122.1 . . ?
C45' C40' C41' 116.1(16) . . ?
C45' C40' C37' 123.6(16) . . ?
C41' C40' C37' 120.1(15) . . ?
C42' C41' C40' 120.4(15) . . ?
C42' C41' H41' 119.8 . . ?
C40' C41' H41' 119.8 . . ?
C43' C42' C41' 121.0(16) . . ?
C43' C42' C46' 120.8(14) . . ?
C41' C42' C46' 118.2(15) . . ?
C42' C43' C44' 119.5(15) . . ?
C42' C43' H43' 120.3 . . ?
C44' C43' H43' 120.3 . . ?
C45' C44' O9' 125.5(16) . . ?
C45' C44' C43' 116.2(16) . . ?
O9' C44' C43' 117.2(15) . . ?
C44' C45' C40' 126.6(18) . . ?
C44' C45' H45' 116.7 . . ?
C40' C45' H45' 116.7 . . ?
C51' C46' C47' 120.2(15) . . ?
C51' C46' C42' 121.9(15) . . ?
C47' C46' C42' 117.9(14) . . ?
C46' C47' C48' 117.6(14) . . ?
C46' C47' H47' 121.2 . . ?
C48' C47' H47' 121.2 . . ?
C49' C48' C47' 119.2(15) . . ?
C49' C48' H48' 120.4 . . ?
C47' C48' H48' 120.4 . . ?
C50' C49' C48' 124.7(18) . . ?
C50' C49' C52 117.7(16) . . ?
C48' C49' C52 117.1(14) . . ?
C49' C50' C51' 116.9(18) . . ?
C49' C50' H50' 121.6 . . ?
C51' C50' H50' 121.6 . . ?
C46' C51' C50' 121.3(16) . . ?
C46' C51' H51' 119.4 . . ?
C50' C51' H51' 119.4 . . ?
O4 C52 O3 126.8(11) . . ?
O4 C52 C49 114.3(10) . . ?
O3 C52 C49 116.4(11) . . ?
O4 C52 C49' 116.3(10) . . ?
O3 C52 C49' 115.3(10) . . ?
O4 C52 Co1 63.6(6) . 1_545 ?
O3 C52 Co1 63.5(6) . 1_545 ?
C49 C52 Co1 168.4(13) . 1_545 ?
C49' C52 Co1 160.9(10) . 1_545 ?
C54' C53 O8 123.2(11) . . ?
C54' C53 O7 121.2(11) . . ?
O8 C53 O7 115.0(10) . . ?
O8 C53 C54 123.5(11) . . ?
O7 C53 C54 120.8(11) . . ?
C53 C54' C59' 118.5(16) . . ?
C53 C54' C55' 126.3(16) . . ?
C59' C54' C55' 115.2(18) . . ?
C56' C55' C54' 122.8(17) . . ?
C56' C55' H55' 118.6 . . ?
C54' C55' H55' 118.6 . . ?
C55' C56' C57' 122.2(17) . . ?
C55' C56' H56' 118.9 . . ?
C57' C56' H56' 118.9 . . ?
C58' C57' C56' 114.2(17) . . ?
C58' C57' C60' 125.9(17) . . ?
C56' C57' C60' 119.1(17) . . ?
C57' C58' C59' 125.3(17) . . ?
C57' C58' H58' 117.3 . . ?
C59' C58' H58' 117.3 . . ?
C54' C59' C58' 118.6(17) . . ?
C54' C59' H59' 120.7 . . ?
C58' C59' H59' 120.7 . . ?
C65' C60' C57' 119.1(16) . . ?
C65' C60' C61' 115.8(16) . . ?
C57' C60' C61' 123.3(15) . . ?
C62' C61' C60' 120.2(17) . . ?
C62' C61' H61' 119.9 . . ?
C60' C61' H61' 119.9 . . ?
C61' C62' O9' 121.5(16) . . ?
C61' C62' C63' 122.6(16) . . ?
O9' C62' C63' 115.3(14) . . ?
C64' C63' C62' 117.7(15) . . ?
C64' C63' H63' 121.2 . . ?
C62' C63' H63' 121.2 . . ?
C65' C64' C63' 118.4(16) . . ?
C65' C64' C66' 124.9(16) . . ?
C63' C64' C66' 116.1(16) . . ?
C64' C65' C60' 124.5(17) . . ?
C64' C65' H65' 117.8 . . ?
C60' C65' H65' 117.8 . . ?
C67' C66' C71' 117.2(14) . . ?
C67' C66' C64' 125.0(16) . . ?
C71' C66' C64' 117.8(16) . . ?
C66' C67' C68' 121.5(17) . . ?
C66' C67' H67' 119.2 . . ?
C68' C67' H67' 119.2 . . ?
C69' C68' C67' 124(2) . . ?
C69' C68' H68' 118.1 . . ?
C67' C68' H68' 118.1 . . ?
C68' C69' C70' 117(2) . . ?
C68' C69' C72 121.4(19) . . ?
C70' C69' C72 119.9(17) . . ?
C71' C70' C69' 119.8(19) . . ?
C71' C70' H70' 120.1 . . ?
C69' C70' H70' 120.1 . . ?
C70' C71' C66' 119.7(17) . . ?
C70' C71' H71' 120.1 . . ?
C66' C71' H71' 120.1 . . ?
O1 C72 O2 122.1(8) . . ?
O1 C72 C69 125.8(11) . . ?
O2 C72 C69 112.0(9) . . ?
O1 C72 C69' 116.1(13) . . ?
O2 C72 C69' 120.9(11) . . ?
C44 O9 C62 111.4(13) . . ?
C36 C35 C34 120.9(19) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 126(2) . . ?
C37 C36 H36 117.1 . . ?
C35 C36 H36 117.1 . . ?
C36 C37 C38 116.7(17) . . ?
C36 C37 C40 124.7(16) . . ?
C38 C37 C40 118.3(15) . . ?
C39 C38 C37 118(2) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
C34 C39 C38 128(3) . . ?
C34 C39 H39 116.0 . . ?
C38 C39 H39 116.0 . . ?
C45 C40 C41 120.9(16) . . ?
C45 C40 C37 122.1(16) . . ?
C41 C40 C37 117.0(16) . . ?
C45 C40 C47 70.3(13) . 2_656 ?
C41 C40 C47 102.3(15) . 2_656 ?
C37 C40 C47 97.9(14) . 2_656 ?
C40 C41 C42 118.3(17) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C43 C42 C41 119.1(15) . . ?
C43 C42 C46 122.6(15) . . ?
C41 C42 C46 117.8(16) . . ?
C42 C43 C44 120.4(15) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
O9 C44 C45 121.3(17) . . ?
O9 C44 C43 118.0(14) . . ?
C45 C44 C43 120.5(18) . . ?
C40 C45 C44 120.1(18) . . ?
C40 C45 C47 64.6(12) . 2_656 ?
C44 C45 C47 101.8(14) . 2_656 ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C45 H45 102.9 2_656 . ?
C51 C46 C47 118.0(17) . . ?
C51 C46 C42 121.9(14) . . ?
C47 C46 C42 118.0(15) . . ?
C48 C47 C46 118.1(18) . . ?
C48 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C47 C48 C49 120.8(17) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 120(2) . . ?
C50 C49 C52 120.3(17) . . ?
C48 C49 C52 119.4(16) . . ?
C49 C50 C51 121(2) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 119.3(16) . . ?
C46 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C54 C59 C58 120.0 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C54 C55 120.0 . . ?
C59 C54 C53 119.9(12) . . ?
C55 C54 C53 120.0(12) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 C60 120.0(12) . . ?
C56 C57 C60 119.1(12) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C61 C60 C65 113.7(15) . . ?
C61 C60 C57 126.7(15) . . ?
C65 C60 C57 119.2(15) . . ?
C62 C61 C60 124.1(16) . . ?
C62 C61 H61 118.0 . . ?
C60 C61 H61 118.0 . . ?
C61 C62 O9 123.8(13) . . ?
C61 C62 C63 124.9(14) . . ?
O9 C62 C63 110.6(12) . . ?
C62 C63 C64 114.1(13) . . ?
C62 C63 H63 123.0 . . ?
C64 C63 H63 123.0 . . ?
C65 C64 C63 118.5(14) . . ?
C65 C64 C66 123.7(14) . . ?
C63 C64 C66 117.8(13) . . ?
C64 C65 C60 124.4(16) . . ?
C64 C65 H65 117.8 . . ?
C60 C65 H65 117.8 . . ?
C67 C66 C71 120.0 . . ?
C67 C66 C64 120.9(9) . . ?
C71 C66 C64 119.1(9) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 C72 126.0(10) . . ?
C70 C69 C72 113.9(10) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71 120.0 . . ?
C66 C71 H71 120.0 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 2.5(17) . . . . ?
Co1 N1 C1 C2 -174.9(9) . . . . ?
N1 C1 C2 C3 -3.6(18) . . . . ?
C1 C2 C3 C4 0.8(15) . . . . ?
C1 C2 C3 C6 -177.0(10) . . . . ?
C2 C3 C4 C5 2.8(13) . . . . ?
C6 C3 C4 C5 -179.5(9) . . . . ?
C1 N1 C5 C4 1.4(15) . . . . ?
Co1 N1 C5 C4 178.8(7) . . . . ?
C3 C4 C5 N1 -4.0(15) . . . . ?
C4 C3 C6 C7 -147.1(10) . . . . ?
C2 C3 C6 C7 30.5(15) . . . . ?
C4 C3 C6 C11 32.7(14) . . . . ?
C2 C3 C6 C11 -149.7(10) . . . . ?
C11 C6 C7 C8 -0.7(16) . . . . ?
C3 C6 C7 C8 179.1(10) . . . . ?
C11 C6 C7 F4 -177.1(10) . . . . ?
C3 C6 C7 F4 2.7(17) . . . . ?
F4 C7 C8 C9 174.9(11) . . . . ?
C6 C7 C8 C9 -1.6(19) . . . . ?
F4 C7 C8 F3 1.3(18) . . . . ?
C6 C7 C8 F3 -175.2(11) . . . . ?
C7 C8 C9 C10 2.9(17) . . . . ?
F3 C8 C9 C10 176.0(11) . . . . ?
C7 C8 C9 C14 177.7(10) . . . . ?
F3 C8 C9 C14 -9.1(18) . . . . ?
C8 C9 C10 F4B 177.1(13) . . . . ?
C14 C9 C10 F4B 2.2(17) . . . . ?
C8 C9 C10 C11 -1.9(15) . . . . ?
C14 C9 C10 C11 -176.8(9) . . . . ?
F4B C10 C11 C6 -179.3(12) . . . . ?
C9 C10 C11 C6 -0.2(14) . . . . ?
F4B C10 C11 F3A 6.5(16) . . . . ?
C9 C10 C11 F3A -174.4(10) . . . . ?
C7 C6 C11 C10 1.5(14) . . . . ?
C3 C6 C11 C10 -178.3(8) . . . . ?
C7 C6 C11 F3A 175.3(11) . . . . ?
C3 C6 C11 F3A -4.5(16) . . . . ?
C16 N2 C12 C13 3.5(16) . . . . ?
Co1 N2 C12 C13 -173.0(9) 1_455 . . . ?
N2 C12 C13 C14 -5.0(18) . . . . ?
C12 C13 C14 C15 2.6(17) . . . . ?
C12 C13 C14 C9 -178.7(10) . . . . ?
C10 C9 C14 C13 137.7(11) . . . . ?
C8 C9 C14 C13 -37.0(16) . . . . ?
C10 C9 C14 C15 -43.6(14) . . . . ?
C8 C9 C14 C15 141.8(11) . . . . ?
C13 C14 C15 C16 1.0(15) . . . . ?
C9 C14 C15 C16 -177.8(9) . . . . ?
C12 N2 C16 C15 0.4(15) . . . . ?
Co1 N2 C16 C15 176.8(7) 1_455 . . . ?
C14 C15 C16 N2 -2.6(15) . . . . ?
C21 N3 C17 C18 -0.5(16) . . . . ?
Co2 N3 C17 C18 -175.4(8) . . . . ?
N3 C17 C18 C19 -1.3(17) . . . . ?
C17 C18 C19 C20 -0.6(17) . . . . ?
C17 C18 C19 C22 -179.5(10) . . . . ?
C18 C19 C20 C21 4.3(18) . . . . ?
C22 C19 C20 C21 -176.7(11) . . . . ?
C17 N3 C21 C20 4.4(18) . . . . ?
Co2 N3 C21 C20 179.4(10) . . . . ?
C19 C20 C21 N3 -7(2) . . . . ?
C20 C19 C22 C27 -36.2(17) . . . . ?
C18 C19 C22 C27 142.6(11) . . . . ?
C20 C19 C22 C23 145.7(12) . . . . ?
C18 C19 C22 C23 -35.5(16) . . . . ?
C27 C22 C23 C24 3.0(15) . . . . ?
C19 C22 C23 C24 -178.8(10) . . . . ?
C22 C23 C24 C25 -1.3(16) . . . . ?
C23 C24 C25 C26 -2.2(15) . . . . ?
C23 C24 C25 C30 -176.2(9) . . . . ?
C24 C25 C26 C27 4.0(15) . . . . ?
C30 C25 C26 C27 177.9(10) . . . . ?
C24 C25 C26 F2 -175.3(9) . . . . ?
C30 C25 C26 F2 -1.4(16) . . . . ?
F2 C26 C27 C22 176.8(10) . . . . ?
C25 C26 C27 C22 -2.5(17) . . . . ?
F2 C26 C27 F1 -0.8(15) . . . . ?
C25 C26 C27 F1 179.9(10) . . . . ?
C23 C22 C27 C26 -1.2(16) . . . . ?
C19 C22 C27 C26 -179.4(10) . . . . ?
C23 C22 C27 F1 176.2(9) . . . . ?
C19 C22 C27 F1 -2.0(16) . . . . ?
C32 N4 C28 C29 0.3(16) . . . . ?
Co2 N4 C28 C29 -172.4(8) 1_655 . . . ?
N4 C28 C29 C30 0.4(18) . . . . ?
C28 C29 C30 C31 -2.4(15) . . . . ?
C28 C29 C30 C25 -178.3(10) . . . . ?
C26 C25 C30 C29 -146.9(11) . . . . ?
C24 C25 C30 C29 26.4(15) . . . . ?
C26 C25 C30 C31 37.5(15) . . . . ?
C24 C25 C30 C31 -149.2(9) . . . . ?
C29 C30 C31 C32 3.8(13) . . . . ?
C25 C30 C31 C32 179.9(9) . . . . ?
C28 N4 C32 C31 1.3(15) . . . . ?
Co2 N4 C32 C31 174.0(7) 1_655 . . . ?
C30 C31 C32 N4 -3.5(16) . . . . ?
Co1 O6 C33 O5 -5.9(12) 1_546 . . . ?
Co1 O6 C33 C34 176.3(6) 1_546 . . . ?
Co2 O5 C33 O6 -64(3) . . . . ?
Co2 O5 C33 C34 114(2) . . . . ?
O6 C33 C34 C35' 152.8(14) . . . . ?
O5 C33 C34 C35' -25.1(17) . . . . ?
O6 C33 C34 C39 -22(2) . . . . ?
O5 C33 C34 C39 160.1(18) . . . . ?
O6 C33 C34 C35 -173.9(13) . . . . ?
O5 C33 C34 C35 8.1(17) . . . . ?
O6 C33 C34 C39' -2(2) . . . . ?
O5 C33 C34 C39' -179.7(18) . . . . ?
C33 C34 C35' C36' -168.5(16) . . . . ?
C39' C34 C35' C36' -16(3) . . . . ?
C34 C35' C36' C37' 4(4) . . . . ?
C35' C36' C37' C38' 5(4) . . . . ?
C35' C36' C37' C40' 177(2) . . . . ?
C36' C37' C38' C39' -1(4) . . . . ?
C40' C37' C38' C39' -173(2) . . . . ?
C37' C38' C39' C34 -10(4) . . . . ?
C35' C34 C39' C38' 20(4) . . . . ?
C33 C34 C39' C38' 173(2) . . . . ?
C36' C37' C40' C45' -143(2) . . . . ?
C38' C37' C40' C45' 29(3) . . . . ?
C36' C37' C40' C41' 33(3) . . . . ?
C38' C37' C40' C41' -155(2) . . . . ?
C45' C40' C41' C42' -1(3) . . . . ?
C37' C40' C41' C42' -176.9(18) . . . . ?
C40' C41' C42' C43' -1(3) . . . . ?
C40' C41' C42' C46' 176.7(17) . . . . ?
C41' C42' C43' C44' -1(3) . . . . ?
C46' C42' C43' C44' -178.2(16) . . . . ?
C62' O9' C44' C45' -91(2) . . . . ?
C62' O9' C44' C43' 101.6(17) . . . . ?
C42' C43' C44' C45' 4(3) . . . . ?
C42' C43' C44' O9' 172.9(16) . . . . ?
O9' C44' C45' C40' -173.9(19) . . . . ?
C43' C44' C45' C40' -6(3) . . . . ?
C41' C40' C45' C44' 5(3) . . . . ?
C37' C40' C45' C44' -179.5(19) . . . . ?
C43' C42' C46' C51' -43(3) . . . . ?
C41' C42' C46' C51' 140(2) . . . . ?
C43' C42' C46' C47' 137.1(19) . . . . ?
C41' C42' C46' C47' -40(3) . . . . ?
C51' C46' C47' C48' -1(3) . . . . ?
C42' C46' C47' C48' 179.5(16) . . . . ?
C46' C47' C48' C49' 4(3) . . . . ?
C47' C48' C49' C50' -4(3) . . . . ?
C47' C48' C49' C52 -176.2(15) . . . . ?
C48' C49' C50' C51' 1(4) . . . . ?
C52 C49' C50' C51' 173.0(16) . . . . ?
C47' C46' C51' C50' -2(3) . . . . ?
C42' C46' C51' C50' 177.3(18) . . . . ?
C49' C50' C51' C46' 3(3) . . . . ?
Co1 O4 C52 O3 6.0(12) 1_545 . . . ?
Co1 O4 C52 C49 167.4(14) 1_545 . . . ?
Co1 O4 C52 C49' -158.6(11) 1_545 . . . ?
Co1 O3 C52 O4 -6.0(12) 1_545 . . . ?
Co1 O3 C52 C49 -167.1(14) 1_545 . . . ?
Co1 O3 C52 C49' 158.7(11) 1_545 . . . ?
C50' C49' C52 O4 -168.6(18) . . . . ?
C48' C49' C52 O4 4(2) . . . . ?
C50' C49' C52 O3 25(2) . . . . ?
C48' C49' C52 O3 -162.0(16) . . . . ?
C50' C49' C52 Co1 107(3) . . . 1_545 ?
C48' C49' C52 Co1 -80(3) . . . 1_545 ?
Co2 O8 C53 C54' -175.4(15) 1_565 . . . ?
Co2 O8 C53 O7 -4.3(9) 1_565 . . . ?
Co2 O8 C53 C54 165.7(13) 1_565 . . . ?
Co2 O7 C53 C54' 175.5(14) 1_565 . . . ?
Co2 O7 C53 O8 4.3(9) 1_565 . . . ?
Co2 O7 C53 C54 -166.0(13) 1_565 . . . ?
O8 C53 C54' C59' 7(3) . . . . ?
O7 C53 C54' C59' -163.1(15) . . . . ?
O8 C53 C54' C55' -175.2(19) . . . . ?
O7 C53 C54' C55' 14(3) . . . . ?
C53 C54' C55' C56' 174(2) . . . . ?
C59' C54' C55' C56' -8(4) . . . . ?
C54' C55' C56' C57' 12(4) . . . . ?
C55' C56' C57' C58' -13(3) . . . . ?
C55' C56' C57' C60' 176(2) . . . . ?
C56' C57' C58' C59' 12(3) . . . . ?
C60' C57' C58' C59' -178.5(17) . . . . ?
C53 C54' C59' C58' -176.4(17) . . . . ?
C55' C54' C59' C58' 6(3) . . . . ?
C57' C58' C59' C54' -9(3) . . . . ?
C58' C57' C60' C65' -29(3) . . . . ?
C56' C57' C60' C65' 141(2) . . . . ?
C58' C57' C60' C61' 136(2) . . . . ?
C56' C57' C60' C61' -55(3) . . . . ?
C65' C60' C61' C62' -7(3) . . . . ?
C57' C60' C61' C62' -172.0(18) . . . . ?
C60' C61' C62' O9' 178.9(15) . . . . ?
C60' C61' C62' C63' 8(3) . . . . ?
C44' O9' C62' C61' 92(2) . . . . ?
C44' O9' C62' C63' -96.2(17) . . . . ?
C61' C62' C63' C64' -8(3) . . . . ?
O9' C62' C63' C64' -179.3(15) . . . . ?
C62' C63' C64' C65' 7(3) . . . . ?
C62' C63' C64' C66' 178.2(16) . . . . ?
C63' C64' C65' C60' -7(3) . . . . ?
C66' C64' C65' C60' -177.9(19) . . . . ?
C57' C60' C65' C64' 172.5(18) . . . . ?
C61' C60' C65' C64' 7(3) . . . . ?
C65' C64' C66' C67' -153(2) . . . . ?
C63' C64' C66' C67' 36(3) . . . . ?
C65' C64' C66' C71' 26(3) . . . . ?
C63' C64' C66' C71' -144.3(18) . . . . ?
C71' C66' C67' C68' 5(3) . . . . ?
C64' C66' C67' C68' -175(2) . . . . ?
C66' C67' C68' C69' -9(4) . . . . ?
C67' C68' C69' C70' 13(5) . . . . ?
C67' C68' C69' C72 176(2) . . . . ?
C68' C69' C70' C71' -13(4) . . . . ?
C72 C69' C70' C71' -177(2) . . . . ?
C69' C70' C71' C66' 9(3) . . . . ?
C67' C66' C71' C70' -5(3) . . . . ?
C64' C66' C71' C70' 174.7(18) . . . . ?
Co1 O1 C72 O2 88(2) . . . . ?
Co1 O1 C72 C69 -90(2) . . . . ?
Co1 O1 C72 C69' -103(2) . . . . ?
Co2 O2 C72 O1 -1.8(12) 1_564 . . . ?
Co2 O2 C72 C69 176.0(10) 1_564 . . . ?
Co2 O2 C72 C69' -170.9(17) 1_564 . . . ?
C68' C69' C72 O1 -162(3) . . . . ?
C70' C69' C72 O1 1(3) . . . . ?
C68' C69' C72 O2 8(4) . . . . ?
C70' C69' C72 O2 171(2) . . . . ?
C39 C34 C35 C36 12(3) . . . . ?
C33 C34 C35 C36 167.1(18) . . . . ?
C34 C35 C36 C37 -9(4) . . . . ?
C35 C36 C37 C38 2(4) . . . . ?
C35 C36 C37 C40 -172(2) . . . . ?
C36 C37 C38 C39 2(4) . . . . ?
C40 C37 C38 C39 175(3) . . . . ?
C33 C34 C39 C38 -164(3) . . . . ?
C35 C34 C39 C38 -9(4) . . . . ?
C37 C38 C39 C34 3(5) . . . . ?
C36 C37 C40 C45 150(2) . . . . ?
C38 C37 C40 C45 -23(3) . . . . ?
C36 C37 C40 C41 -30(3) . . . . ?
C38 C37 C40 C41 157.3(19) . . . . ?
C36 C37 C40 C47 79(2) . . . 2_656 ?
C38 C37 C40 C47 -95(2) . . . 2_656 ?
C45 C40 C41 C42 -9(3) . . . . ?
C37 C40 C41 C42 170.4(15) . . . . ?
C47 C40 C41 C42 64.8(18) 2_656 . . . ?
C40 C41 C42 C43 10(2) . . . . ?
C40 C41 C42 C46 -178.1(15) . . . . ?
C41 C42 C43 C44 -4(2) . . . . ?
C46 C42 C43 C44 -176.1(16) . . . . ?
C62 O9 C44 C45 83.6(18) . . . . ?
C62 O9 C44 C43 -101.6(16) . . . . ?
C42 C43 C44 O9 -176.4(15) . . . . ?
C42 C43 C44 C45 -2(3) . . . . ?
C41 C40 C45 C44 4(3) . . . . ?
C37 C40 C45 C44 -176.3(16) . . . . ?
C47 C40 C45 C44 -89.3(18) 2_656 . . . ?
C41 C40 C45 C47 92.9(19) . . . 2_656 ?
C37 C40 C45 C47 -87.0(19) . . . 2_656 ?
O9 C44 C45 C40 176.8(16) . . . . ?
C43 C44 C45 C40 2(3) . . . . ?
O9 C44 C45 C47 109.4(17) . . . 2_656 ?
C43 C44 C45 C47 -65(2) . . . 2_656 ?
C43 C42 C46 C51 24(3) . . . . ?
C41 C42 C46 C51 -147.4(19) . . . . ?
C43 C42 C46 C47 -139.2(19) . . . . ?
C41 C42 C46 C47 49(2) . . . . ?
C51 C46 C47 C48 20(3) . . . . ?
C42 C46 C47 C48 -176.1(19) . . . . ?
C46 C47 C48 C49 -14(3) . . . . ?
C47 C48 C49 C50 2(4) . . . . ?
C47 C48 C49 C52 179(2) . . . . ?
O4 C52 C49 C50 -176(2) . . . . ?
O3 C52 C49 C50 -13(3) . . . . ?
Co1 C52 C49 C50 -100(5) 1_545 . . . ?
O4 C52 C49 C48 7(3) . . . . ?
O3 C52 C49 C48 170.0(18) . . . . ?
Co1 C52 C49 C48 83(5) 1_545 . . . ?
C48 C49 C50 C51 5(4) . . . . ?
C52 C49 C50 C51 -172(2) . . . . ?
C47 C46 C51 C50 -13(3) . . . . ?
C42 C46 C51 C50 -176.3(19) . . . . ?
C49 C50 C51 C46 1(4) . . . . ?
C58 C59 C54 C55 0.0 . . . . ?
C58 C59 C54 C53 -176(2) . . . . ?
O8 C53 C54 C59 20(2) . . . . ?
O7 C53 C54 C59 -170.8(11) . . . . ?
O8 C53 C54 C55 -156.6(12) . . . . ?
O7 C53 C54 C55 13(2) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C53 C54 C55 C56 176(2) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C56 C57 C60 -169.1(19) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C60 C57 C58 C59 169(2) . . . . ?
C54 C59 C58 C57 0.0 . . . . ?
C58 C57 C60 C61 -173.0(17) . . . . ?
C56 C57 C60 C61 -4(3) . . . . ?
C58 C57 C60 C65 14(2) . . . . ?
C56 C57 C60 C65 -176.4(15) . . . . ?
C65 C60 C61 C62 -3(3) . . . . ?
C57 C60 C61 C62 -176.1(19) . . . . ?
C60 C61 C62 O9 -170.4(16) . . . . ?
C60 C61 C62 C63 -1(3) . . . . ?
C44 O9 C62 C61 -92(2) . . . . ?
C44 O9 C62 C63 97.3(15) . . . . ?
C61 C62 C63 C64 3(3) . . . . ?
O9 C62 C63 C64 173.2(13) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
C62 C63 C64 C66 -178.5(14) . . . . ?
C63 C64 C65 C60 -5(3) . . . . ?
C66 C64 C65 C60 173.8(16) . . . . ?
C61 C60 C65 C64 6(3) . . . . ?
C57 C60 C65 C64 179.9(18) . . . . ?
C65 C64 C66 C67 154.2(16) . . . . ?
C63 C64 C66 C67 -27(2) . . . . ?
C65 C64 C66 C71 -24(2) . . . . ?
C63 C64 C66 C71 154.8(13) . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
C64 C66 C67 C68 -178.3(15) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C67 C68 C69 C72 -176.3(19) . . . . ?
O1 C72 C69 C68 -176.2(9) . . . . ?
O2 C72 C69 C68 6.2(17) . . . . ?
O1 C72 C69 C70 7.3(17) . . . . ?
O2 C72 C69 C70 -170.3(8) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C72 C69 C70 C71 176.8(16) . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
C67 C66 C71 C70 0.0 . . . . ?
C64 C66 C71 C70 178.3(15) . . . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.107




####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2061330'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H48 Co2 N6 O9'
_chemical_formula_sum            'C72 H48 Co2 N6 O9'
_chemical_formula_weight         1259.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6671 2.8827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   15.6660(6)
_cell_length_b                   16.2798(7)
_cell_length_c                   17.3799(7)
_cell_angle_alpha                78.3560(10)
_cell_angle_beta                 87.5780(10)
_cell_angle_gamma                86.226(2)
_cell_volume                     4330.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9005
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      53.81

_exptl_crystal_description       blocky
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    2.313
_shelx_estimated_absorpt_T_min   0.6282
_shelx_estimated_absorpt_T_max   0.7506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.6695.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56757
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         53.883
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15701
_reflns_number_gt                12294
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1279P)²+3.3066P] 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         15701
_refine_ls_number_parameters     1159
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2185
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_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 0.62878(2) 0.83680(3) 0.06999(2) 0.03153(14) Uani 1 1 d . . . . .
Co2 Co 0.61444(3) -0.33772(3) 0.92854(2) 0.03397(15) Uani 1 1 d . . . . .
O2 O 0.61245(14) 0.59914(14) 0.04206(12) 0.0410(5) Uani 1 1 d . . . . .
O6 O 0.63116(13) -0.09887(14) 0.95628(11) 0.0385(5) Uani 1 1 d . . . . .
O1 O 0.64257(15) 0.71002(14) 0.08924(13) 0.0447(5) Uani 1 1 d . . . . .
O3 O 0.61932(16) -0.04620(14) 0.11435(12) 0.0479(6) Uani 1 1 d . . . . .
O5 O 0.60649(16) -0.21090(14) 0.90970(12) 0.0469(6) Uani 1 1 d . . . . .
O7 O 0.61668(16) 0.54513(15) 0.88426(12) 0.0500(6) Uani 1 1 d . . . . .
O4 O 0.62570(18) -0.16762(14) 0.19596(13) 0.0514(6) Uani 1 1 d . . . . .
O8 O 0.62007(19) 0.66582(16) 0.80257(13) 0.0577(7) Uani 1 1 d . . . . .
N3 N 0.47780(17) -0.33245(17) 0.93088(15) 0.0382(6) Uani 1 1 d . . . . .
N1 N 0.49298(16) 0.83401(17) 0.07010(15) 0.0402(6) Uani 1 1 d . . . . .
N2 N -0.23425(17) 0.83841(18) 0.06643(18) 0.0460(7) Uani 1 1 d . . . . .
C33 C 0.62620(18) 0.63518(19) 0.09783(17) 0.0339(6) Uani 1 1 d . . . . .
C72 C 0.61921(18) -0.1352(2) 0.90109(17) 0.0348(6) Uani 1 1 d . . . . .
N4 N -0.24875(19) -0.3396(2) 0.9295(2) 0.0562(8) Uani 1 1 d . . . . .
C5 C 0.4460(2) 0.8902(2) 0.02014(18) 0.0374(7) Uani 1 1 d . . . . .
H5 H 0.4748 0.9314 -0.0166 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2984(2) -0.3337(2) 0.9291(2) 0.0466(8) Uani 1 1 d . . . . .
C18 C 0.3463(2) -0.3913(2) 0.9815(2) 0.0442(8) Uani 1 1 d . . . . .
H18 H 0.3185 -0.4330 1.0185 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4338(2) -0.3892(2) 0.98100(19) 0.0428(7) Uani 1 1 d . . . . .
H17 H 0.4647 -0.4301 1.0180 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3582(2) 0.8919(2) 0.01886(19) 0.0397(7) Uani 1 1 d . . . . .
H4 H 0.3282 0.9333 -0.0184 0.048 Uiso 1 1 calc R U . . .
C65 C 0.6222(3) -0.0881(2) 0.1827(2) 0.0556(10) Uani 1 1 d . . . . .
C9 C 0.0397(2) 0.8399(3) 0.0670(3) 0.0620(11) Uani 1 1 d . . . . .
O9 O 0.4383(3) 0.2565(2) 0.5029(2) 0.0444(11) Uani 0.5 1 d . . P A 1
C21 C 0.4319(2) -0.2755(2) 0.8805(2) 0.0530(9) Uani 1 1 d . . . . .
H21 H 0.4614 -0.2337 0.8451 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3135(2) 0.8337(2) 0.0717(2) 0.0478(8) Uani 1 1 d . . . . .
C69 C 0.6192(3) -0.0840(2) 0.81987(19) 0.0555(10) Uani 1 1 d . . . . .
C6 C 0.2188(2) 0.8345(2) 0.0713(2) 0.0502(9) Uani 1 1 d . . . . .
C22 C 0.2035(2) -0.3356(2) 0.9271(3) 0.0550(9) Uani 1 1 d . . . . .
C34 C 0.6244(3) 0.5837(2) 0.17844(19) 0.0545(10) Uani 1 1 d . . . . .
C14 C -0.0547(2) 0.8397(3) 0.0669(3) 0.0581(10) Uani 1 1 d . . . . .
C52 C 0.6196(3) 0.5874(2) 0.81609(19) 0.0573(10) Uani 1 1 d . . . . .
C20 C 0.3453(2) -0.2740(3) 0.8772(3) 0.0629(11) Uani 1 1 d . . . . .
H20 H 0.3162 -0.2323 0.8395 0.075 Uiso 1 1 calc R U . . .
C1 C 0.4504(2) 0.7776(3) 0.1213(3) 0.0655(12) Uani 1 1 d . . . . .
H1 H 0.4823 0.7373 0.1580 0.079 Uiso 1 1 calc R U . . .
O9' O 0.8011(3) 0.2436(3) 0.4952(2) 0.0444(10) Uani 0.5 1 d . . P B 2
C11 C 0.1765(2) 0.8581(2) 0.0009(3) 0.0557(9) Uani 1 1 d . . . . .
H11 H 0.2090 0.8729 -0.0467 0.067 Uiso 1 1 calc R U . . .
C10 C 0.0876(2) 0.8606(3) -0.0017(3) 0.0591(10) Uani 1 1 d . . . . .
H10 H 0.0602 0.8765 -0.0506 0.071 Uiso 0.75 1 calc R U P C 6
C16 C -0.1910(2) 0.8986(2) 0.0199(2) 0.0556(9) Uani 1 1 d . . . . .
H16 H -0.2227 0.9417 -0.0142 0.067 Uiso 1 1 calc R U . . .
C68' C 0.6347(7) 0.0041(10) 0.8064(10) 0.042(3) Uani 0.5 1 d . . P B 2
H68' H 0.6361 0.0308 0.8501 0.050 Uiso 0.5 1 calc R U P B 2
C30 C -0.0698(3) -0.3387(3) 0.9307(3) 0.0691(12) Uani 1 1 d . . . . .
C23 C 0.1563(3) -0.3585(3) 0.9983(3) 0.0647(11) Uani 1 1 d . . . . .
H23 H 0.1859 -0.3725 1.0463 0.078 Uiso 0.85 1 calc R U P D 10
C15 C -0.1035(2) 0.9018(3) 0.0185(3) 0.0608(10) Uani 1 1 d . . . . .
H15 H -0.0765 0.9464 -0.0154 0.073 Uiso 1 1 calc R U . . .
C25 C 0.0249(3) -0.3394(3) 0.9297(3) 0.0699(12) Uani 1 1 d . . . . .
C35' C 0.6249(9) 0.5025(9) 0.1953(8) 0.039(3) Uani 0.5 1 d . . P B 2
H35' H 0.6133 0.4741 0.1546 0.046 Uiso 0.5 1 calc R U P B 2
C7 C 0.1703(3) 0.8116(4) 0.1390(3) 0.0856(16) Uani 1 1 d . . . . .
H7 H 0.1975 0.7940 0.1880 0.103 Uiso 0.35 1 calc R U P E 4
C12 C -0.1869(3) 0.7782(3) 0.1113(3) 0.0753(14) Uani 1 1 d . . . . .
H12 H -0.2157 0.7343 0.1448 0.090 Uiso 1 1 calc R U . . .
C24 C 0.0688(3) -0.3611(3) 1.0002(3) 0.0729(12) Uani 1 1 d . . . . .
H24 H 0.0384 -0.3774 1.0488 0.087 Uiso 0.85 1 calc R U P F 9
C2 C 0.3626(2) 0.7746(3) 0.1236(3) 0.0712(13) Uani 1 1 d . . . . .
H2 H 0.3356 0.7324 0.1607 0.085 Uiso 1 1 calc R U . . .
C13 C -0.0979(3) 0.7750(3) 0.1125(4) 0.0849(16) Uani 1 1 d . . . . .
H13 H -0.0673 0.7291 0.1443 0.102 Uiso 1 1 calc R U . . .
C8 C 0.0819(3) 0.8138(4) 0.1363(3) 0.0919(18) Uani 1 1 d . . . . .
H8 H 0.0495 0.7969 0.1836 0.110 Uiso 0.9 1 calc R U P G 5
C32 C -0.2064(3) -0.2764(3) 0.8897(4) 0.0935(18) Uani 1 1 d . . . . .
H32 H -0.2379 -0.2299 0.8597 0.112 Uiso 1 1 calc R U . . .
C28 C -0.2032(3) -0.3987(3) 0.9785(3) 0.0728(12) Uani 1 1 d . . . . .
H28 H -0.2330 -0.4407 1.0133 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1589(3) -0.3121(4) 0.8625(3) 0.100(2) Uani 1 1 d . . . . .
H27 H 0.1886 -0.2948 0.8137 0.120 Uiso 0.45 1 calc R U P H 7
C29 C -0.1151(3) -0.4015(3) 0.9810(3) 0.0795(14) Uani 1 1 d . . . . .
H29 H -0.0853 -0.4452 1.0161 0.095 Uiso 1 1 calc R U . . .
C26 C 0.0709(3) -0.3118(4) 0.8634(3) 0.0981(19) Uani 1 1 d . . . . .
H26 H 0.0418 -0.2916 0.8158 0.118 Uiso 0.85 1 calc R U P I 8
C39' C 0.6577(5) 0.6273(6) 0.2404(5) 0.0418(19) Uani 0.5 1 d . . P B 2
H39' H 0.6694 0.6851 0.2282 0.050 Uiso 0.5 1 calc R U P B 2
C50' C 0.6364(6) 0.4644(5) 0.7570(5) 0.0448(18) Uani 0.5 1 d . . P B 2
H50' H 0.6183 0.4328 0.8065 0.054 Uiso 0.5 1 calc R U P B 2
C31 C -0.1182(3) -0.2747(3) 0.8897(4) 0.098(2) Uani 1 1 d . . . . .
H31 H -0.0913 -0.2273 0.8601 0.118 Uiso 1 1 calc R U . . .
C60' C 0.6897(6) -0.0561(5) 0.3838(4) 0.0563(19) Uani 0.5 1 d . . P B 2
H60' H 0.7079 -0.0897 0.4322 0.068 Uiso 0.5 1 calc R U P B 2
C43' C 0.7378(5) 0.3510(4) 0.5571(3) 0.0452(16) Uani 0.5 1 d . . P B 2
H43' H 0.7560 0.3203 0.6067 0.054 Uiso 0.5 1 calc R U P B 2
C42' C 0.6943(5) 0.4309(4) 0.5510(4) 0.0444(15) Uani 0.5 1 d . . P B 2
C59' C 0.6765(5) 0.0326(4) 0.3765(4) 0.0443(15) Uani 0.5 1 d . . P B 2
C45 C 0.5109(5) 0.3652(4) 0.4182(4) 0.0457(16) Uani 0.5 1 d . . P A 1
H45 H 0.4957 0.3442 0.3738 0.055 Uiso 0.5 1 calc R U P A 1
C57' C 0.6928(5) 0.0697(4) 0.4457(4) 0.0466(16) Uani 0.5 1 d . . P B 2
C60 C 0.5635(6) -0.0575(5) 0.3885(4) 0.059(2) Uani 0.5 1 d . . P A 1
H60 H 0.5524 -0.0907 0.4391 0.071 Uiso 0.5 1 calc R U P A 1
C58' C 0.7355(5) 0.1421(4) 0.4374(4) 0.0432(15) Uani 0.5 1 d . . P B 2
H58' H 0.7531 0.1709 0.3866 0.052 Uiso 0.5 1 calc R U P B 2
C71' C 0.6626(5) -0.0770(4) 0.6820(4) 0.0470(16) Uani 0.5 1 d . . P B 2
H71' H 0.6744 -0.1063 0.6403 0.056 Uiso 0.5 1 calc R U P B 2
C48' C 0.6767(5) 0.5946(4) 0.6775(4) 0.0497(17) Uani 0.5 1 d . . P B 2
H48' H 0.6846 0.6529 0.6720 0.060 Uiso 0.5 1 calc R U P B 2
C47' C 0.6927(5) 0.5553(4) 0.6136(4) 0.0539(18) Uani 0.5 1 d . . P B 2
H47' H 0.7135 0.5865 0.5650 0.065 Uiso 0.5 1 calc R U P B 2
C54' C 0.7299(5) 0.1318(4) 0.5769(4) 0.0451(15) Uani 0.5 1 d . . P B 2
H54' H 0.7439 0.1530 0.6215 0.054 Uiso 0.5 1 calc R U P B 2
C40 C 0.5581(5) 0.4362(4) 0.4089(4) 0.0476(16) Uani 0.5 1 d . . P A 1
C59 C 0.5643(5) 0.0306(4) 0.3794(4) 0.0487(16) Uani 0.5 1 d . . P A 1
C56' C 0.6672(5) 0.0290(4) 0.5206(4) 0.0492(17) Uani 0.5 1 d . . P B 2
H56' H 0.6361 -0.0202 0.5263 0.059 Uiso 0.5 1 calc R U P B 2
C46 C 0.5690(5) 0.4625(5) 0.6212(4) 0.0524(18) Uani 0.5 1 d . . P A 1
C44' C 0.7534(5) 0.3183(4) 0.4902(4) 0.0437(15) Uani 0.5 1 d . . P B 2
C45' C 0.7287(5) 0.3636(4) 0.4168(4) 0.0466(16) Uani 0.5 1 d . . P B 2
H45' H 0.7405 0.3404 0.3713 0.056 Uiso 0.5 1 calc R U P B 2
C38' C 0.6701(5) 0.5795(4) 0.3148(4) 0.0454(16) Uani 0.5 1 d . . P B 2
H38' H 0.6835 0.6064 0.3561 0.054 Uiso 0.5 1 calc R U P B 2
C55' C 0.6861(5) 0.0586(4) 0.5874(4) 0.0461(16) Uani 0.5 1 d . . P B 2
C46' C 0.6783(5) 0.4702(4) 0.6210(4) 0.0480(16) Uani 0.5 1 d . . P B 2
C42 C 0.5522(6) 0.4263(4) 0.5510(4) 0.0519(18) Uani 0.5 1 d . . P A 1
C57 C 0.5469(5) 0.0698(4) 0.4483(4) 0.0481(16) Uani 0.5 1 d . . P A 1
C36 C 0.5802(6) 0.4477(5) 0.2623(4) 0.0537(19) Uani 0.5 1 d . . P A 1
H36 H 0.5702 0.3897 0.2694 0.064 Uiso 0.5 1 calc R U P A 1
C54 C 0.5078(5) 0.1369(4) 0.5836(4) 0.0478(16) Uani 0.5 1 d . . P A 1
H54 H 0.4925 0.1596 0.6288 0.057 Uiso 0.5 1 calc R U P A 1
C51 C 0.5768(6) 0.4158(4) 0.6949(4) 0.0512(18) Uani 0.5 1 d . . P A 1
H51 H 0.5734 0.3566 0.7035 0.061 Uiso 0.5 1 calc R U P A 1
C36' C 0.6414(6) 0.4541(4) 0.2699(4) 0.0473(17) Uani 0.5 1 d . . P B 2
H36' H 0.6377 0.3949 0.2795 0.057 Uiso 0.5 1 calc R U P B 2
C44 C 0.4859(5) 0.3247(4) 0.4947(4) 0.0460(15) Uani 0.5 1 d . . P A 1
C53' C 0.7528(4) 0.1734(4) 0.5042(4) 0.0426(14) Uani 0.5 1 d . . P B 2
C41' C 0.6697(5) 0.4742(4) 0.4771(4) 0.0500(17) Uani 0.5 1 d . . P B 2
H41' H 0.6398 0.5276 0.4728 0.060 Uiso 0.5 1 calc R U P B 2
C58 C 0.5025(5) 0.1488(4) 0.4419(4) 0.0474(16) Uani 0.5 1 d . . P A 1
H58 H 0.4853 0.1798 0.3921 0.057 Uiso 0.5 1 calc R U P A 1
C56 C 0.5736(5) 0.0283(4) 0.5238(4) 0.0482(16) Uani 0.5 1 d . . P A 1
H56 H 0.6064 -0.0236 0.5285 0.058 Uiso 0.5 1 calc R U P A 1
C41 C 0.5790(5) 0.4646(4) 0.4753(4) 0.0510(17) Uani 0.5 1 d . . P A 1
H41 H 0.6130 0.5119 0.4691 0.061 Uiso 0.5 1 calc R U P A 1
C71 C 0.5809(5) -0.0762(4) 0.6828(4) 0.0508(18) Uani 0.5 1 d . . P A 1
H71 H 0.5749 -0.1030 0.6398 0.061 Uiso 0.5 1 calc R U P A 1
C43 C 0.5056(5) 0.3524(4) 0.5600(4) 0.0480(16) Uani 0.5 1 d . . P A 1
H43 H 0.4887 0.3231 0.6108 0.058 Uiso 0.5 1 calc R U P A 1
C64' C 0.6503(5) 0.0801(4) 0.3062(4) 0.0458(16) Uani 0.5 1 d . . P B 2
H64' H 0.6411 0.1392 0.3006 0.055 Uiso 0.5 1 calc R U P B 2
C67' C 0.6475(6) 0.0512(4) 0.7310(4) 0.0483(17) Uani 0.5 1 d . . P B 2
H67' H 0.6453 0.1108 0.7229 0.058 Uiso 0.5 1 calc R U P B 2
C64 C 0.5787(6) 0.0769(4) 0.3049(4) 0.0500(17) Uani 0.5 1 d . . P A 1
H64 H 0.5788 0.1363 0.2969 0.060 Uiso 0.5 1 calc R U P A 1
C61 C 0.5784(6) -0.0956(5) 0.3261(4) 0.061(2) Uani 0.5 1 d . . P A 1
H61 H 0.5777 -0.1550 0.3335 0.073 Uiso 0.5 1 calc R U P A 1
N5 N 0.2064(5) 0.7949(6) 0.2143(5) 0.126(3) Uani 0.65 1 d . U P J 3
H5A H 0.2603 0.7747 0.2117 0.152 Uiso 0.65 1 d R U P J 3
H5B H 0.2057 0.8417 0.2332 0.152 Uiso 0.65 1 d R U P J 3
C66' C 0.6637(5) 0.0113(4) 0.6670(4) 0.0461(16) Uani 0.5 1 d . . P B 2
C37 C 0.5798(5) 0.4840(4) 0.3289(4) 0.0463(16) Uani 0.5 1 d . . P A 1
C40' C 0.6868(5) 0.4428(4) 0.4099(4) 0.0474(16) Uani 0.5 1 d . . P B 2
C61' C 0.6762(5) -0.0936(4) 0.3214(4) 0.0504(17) Uani 0.5 1 d . . P B 2
H61' H 0.6854 -0.1527 0.3266 0.060 Uiso 0.5 1 calc R U P B 2
C47 C 0.5730(7) 0.5515(5) 0.6096(4) 0.076(3) Uani 0.5 1 d . . P A 1
H47 H 0.5659 0.5857 0.5588 0.092 Uiso 0.5 1 calc R U P A 1
C38 C 0.5966(7) 0.5698(5) 0.3166(4) 0.061(2) Uani 0.5 1 d . . P A 1
H38 H 0.5957 0.5963 0.3606 0.074 Uiso 0.5 1 calc R U P A 1
C51' C 0.6497(6) 0.4256(4) 0.6930(4) 0.0494(17) Uani 0.5 1 d . . P B 2
H51' H 0.6391 0.3679 0.6986 0.059 Uiso 0.5 1 calc R U P B 2
C53 C 0.4844(5) 0.1805(4) 0.5091(4) 0.0487(16) Uani 0.5 1 d . . P A 1
C37' C 0.6636(5) 0.4935(4) 0.3304(4) 0.0460(16) Uani 0.5 1 d . . P B 2
C55 C 0.5540(5) 0.0598(4) 0.5909(4) 0.0517(18) Uani 0.5 1 d . . P A 1
C66 C 0.5747(5) 0.0102(4) 0.6694(4) 0.0482(16) Uani 0.5 1 d . . P A 1
C48 C 0.5871(7) 0.5868(5) 0.6716(4) 0.074(3) Uani 0.5 1 d . . P A 1
H48 H 0.5912 0.6459 0.6635 0.089 Uiso 0.5 1 calc R U P A 1
N6 N 0.1997(6) -0.3028(8) 0.7865(5) 0.136(3) Uani 0.65 1 d . U P K 6
H6A H 0.2385 -0.2624 0.7795 0.163 Uiso 0.65 1 d R U P K 6
H6B H 0.2299 -0.3502 0.7772 0.163 Uiso 0.65 1 d R U P K 6
C67 C 0.5845(6) 0.0482(5) 0.7341(4) 0.0500(17) Uani 0.5 1 d . . P A 1
H67 H 0.5805 0.1078 0.7266 0.060 Uiso 0.5 1 calc R U P A 1
C70 C 0.5957(6) -0.1261(5) 0.7568(5) 0.0451(18) Uani 0.5 1 d . . P A 1
H70 H 0.5909 -0.1852 0.7662 0.054 Uiso 0.5 1 calc R U P A 1
C70' C 0.6444(6) -0.1217(5) 0.7572(4) 0.0387(16) Uani 0.5 1 d . . P B 2
H70' H 0.6495 -0.1813 0.7661 0.046 Uiso 0.5 1 calc R U P B 2
C50 C 0.5897(6) 0.4542(6) 0.7586(5) 0.0469(19) Uani 0.5 1 d . . P A 1
H50 H 0.5941 0.4208 0.8100 0.056 Uiso 0.5 1 calc R U P A 1
C39 C 0.6144(7) 0.6167(6) 0.2427(6) 0.053(2) Uani 0.5 1 d . . P A 1
H39 H 0.6198 0.6753 0.2375 0.064 Uiso 0.5 1 calc R U P A 1
C35 C 0.5945(10) 0.4923(11) 0.1870(10) 0.055(4) Uani 0.5 1 d . . P A 1
H35 H 0.5866 0.4686 0.1424 0.066 Uiso 0.5 1 calc R U P A 1
C63 C 0.5932(6) 0.0373(6) 0.2407(5) 0.045(2) Uani 0.5 1 d . . P A 1
H63 H 0.6020 0.0702 0.1896 0.054 Uiso 0.5 1 calc R U P A 1
C63' C 0.6373(6) 0.0425(6) 0.2430(5) 0.043(2) Uani 0.5 1 d . . P B 2
H63' H 0.6201 0.0762 0.1943 0.052 Uiso 0.5 1 calc R U P B 2
C68 C 0.5995(7) 0.0016(11) 0.8075(10) 0.042(3) Uani 0.5 1 d . . P A 1
H68 H 0.5963 0.0287 0.8512 0.051 Uiso 0.5 1 calc R U P A 1
N5B N 0.0539(13) 0.8835(13) -0.0866(12) 0.102(6) Uani 0.25 1 d . U P L 5
H5BA H -0.0019 0.9095 -0.0889 0.123 Uiso 0.25 1 d R U P L 5
H5BB H 0.0504 0.8345 -0.1070 0.123 Uiso 0.25 1 d R U P L 5
N6A N 0.026(2) -0.391(2) 1.0831(18) 0.145(11) Uani 0.2 1 d . U P M 7
H6AA H -0.0028 -0.4376 1.0835 0.174 Uiso 0.2 1 d R U P M 7
H6AB H -0.0114 -0.3490 1.0942 0.174 Uiso 0.2 1 d R U P M 7
N6B N 0.184(2) -0.372(2) 1.077(2) 0.110(11) Uani 0.15 1 d . U P N 8
H6BA H 0.1725 -0.3278 1.1040 0.132 Uiso 0.15 1 d R U P N 8
H6BB H 0.1599 -0.4181 1.1111 0.132 Uiso 0.15 1 d R U P N 8
N5A N 0.041(3) 0.790(4) 0.209(3) 0.110(16) Uani 0.1 1 d . U P O 4
H5AA H 0.0328 0.7355 0.2169 0.132 Uiso 0.1 1 d R U P O 4
H5AB H 0.0713 0.7987 0.2492 0.132 Uiso 0.1 1 d R U P O 4
C62 C 0.5949(6) -0.0476(5) 0.2506(4) 0.0440(16) Uani 0.5 1 d . . P A 1
C49' C 0.6492(6) 0.5484(4) 0.7487(4) 0.0431(16) Uani 0.5 1 d . . P B 2
C62' C 0.6491(5) -0.0441(4) 0.2504(4) 0.0384(15) Uani 0.5 1 d . . P B 2
C49 C 0.5959(6) 0.5387(5) 0.7472(4) 0.0474(17) Uani 0.5 1 d . . P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.022(2) . ?
Co1 O6 2.041(2) 1_564 ?
Co1 N1 2.131(3) . ?
Co1 N2 2.146(3) 1_655 ?
Co1 O4 2.175(2) 1_565 ?
Co1 O3 2.189(2) 1_565 ?
Co1 C65 2.505(3) 1_565 ?
Co2 O5 2.020(2) . ?
Co2 O2 2.033(2) 1_546 ?
Co2 N3 2.136(3) . ?
Co2 N4 2.142(3) 1_655 ?
Co2 O8 2.177(2) 1_545 ?
Co2 O7 2.194(2) 1_545 ?
Co2 C52 2.499(4) 1_545 ?
O2 C33 1.263(4) . ?
O2 Co2 2.032(2) 1_564 ?
O6 C72 1.250(4) . ?
O6 Co1 2.041(2) 1_546 ?
O1 C33 1.240(4) . ?
O3 C65 1.246(4) . ?
O3 Co1 2.189(2) 1_545 ?
O5 C72 1.240(4) . ?
O7 C52 1.245(4) . ?
O7 Co2 2.194(2) 1_565 ?
O4 C65 1.266(4) . ?
O4 Co1 2.174(2) 1_545 ?
O8 C52 1.251(5) . ?
O8 Co2 2.177(2) 1_565 ?
N3 C21 1.335(4) . ?
N3 C17 1.340(4) . ?
N1 C5 1.333(4) . ?
N1 C1 1.335(4) . ?
N2 C12 1.328(5) . ?
N2 C16 1.340(5) . ?
N2 Co1 2.146(3) 1_455 ?
C33 C34 1.481(4) . ?
C72 C69 1.487(4) . ?
N4 C32 1.320(5) . ?
N4 C28 1.337(5) . ?
N4 Co2 2.142(3) 1_455 ?
C5 C4 1.375(4) . ?
C5 H5 0.9500 . ?
C19 C18 1.375(5) . ?
C19 C20 1.409(5) . ?
C19 C22 1.492(5) . ?
C18 C17 1.374(5) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C4 C3 1.384(5) . ?
C4 H4 0.9500 . ?
C65 C62 1.499(8) . ?
C65 C62' 1.581(7) . ?
C65 Co1 2.505(3) 1_545 ?
C9 C8 1.375(6) . ?
C9 C10 1.378(6) . ?
C9 C14 1.480(5) . ?
O9 C44 1.359(8) . ?
O9 C53 1.378(8) . ?
C21 C20 1.359(5) . ?
C21 H21 0.9500 . ?
C3 C2 1.394(5) . ?
C3 C6 1.482(5) . ?
C69 C68 1.381(17) . ?
C69 C70' 1.387(8) . ?
C69 C68' 1.440(16) . ?
C69 C70 1.476(9) . ?
C6 C7 1.374(6) . ?
C6 C11 1.389(5) . ?
C22 C27 1.325(6) . ?
C22 C23 1.410(6) . ?
C34 C35' 1.294(15) . ?
C34 C39 1.333(10) . ?
C34 C39' 1.530(10) . ?
C34 C35 1.565(15) . ?
C14 C13 1.380(6) . ?
C14 C15 1.386(6) . ?
C52 C49' 1.485(8) . ?
C52 C49 1.632(8) . ?
C52 Co2 2.499(4) 1_565 ?
C20 H20 0.9500 . ?
C1 C2 1.377(5) . ?
C1 H1 0.9500 . ?
O9' C44' 1.374(8) . ?
O9' C53' 1.390(8) . ?
C11 C10 1.393(5) . ?
C11 H11 0.9500 . ?
C10 N5B 1.55(2) . ?
C10 H10 0.9500 . ?
C16 C15 1.374(5) . ?
C16 H16 0.9500 . ?
C68' C67' 1.391(17) . ?
C68' H68' 0.9500 . ?
C30 C31 1.346(6) . ?
C30 C29 1.413(6) . ?
C30 C25 1.481(5) . ?
C23 C24 1.373(6) . ?
C23 N6B 1.43(4) . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
C25 C26 1.347(7) . ?
C25 C24 1.402(7) . ?
C35' C36' 1.399(16) . ?
C35' H35' 0.9500 . ?
C7 C8 1.387(6) . ?
C7 N5 1.415(9) . ?
C7 H7 0.9500 . ?
C12 C13 1.394(6) . ?
C12 H12 0.9500 . ?
C24 N6A 1.56(3) . ?
C24 H24 0.9500 . ?
C2 H2 0.9500 . ?
C13 H13 0.9500 . ?
C8 N5A 1.39(5) . ?
C8 H8 0.9500 . ?
C32 C31 1.383(7) . ?
C32 H32 0.9500 . ?
C28 C29 1.380(6) . ?
C28 H28 0.9500 . ?
C27 C26 1.377(7) . ?
C27 N6 1.427(10) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C26 H26 0.9500 . ?
C39' C38' 1.383(11) . ?
C39' H39' 0.9500 . ?
C50' C49' 1.373(11) . ?
C50' C51' 1.387(11) . ?
C50' H50' 0.9500 . ?
C31 H31 0.9500 . ?
C60' C61' 1.377(10) . ?
C60' C59' 1.425(10) . ?
C60' H60' 0.9500 . ?
C43' C44' 1.381(9) . ?
C43' C42' 1.414(9) . ?
C43' H43' 0.9500 . ?
C42' C41' 1.392(9) . ?
C42' C46' 1.490(9) . ?
C59' C64' 1.371(9) . ?
C59' C57' 1.488(9) . ?
C45 C40 1.392(10) . ?
C45 C44 1.410(9) . ?
C45 H45 0.9500 . ?
C57' C58' 1.373(9) . ?
C57' C56' 1.391(9) . ?
C60 C61 1.358(10) . ?
C60 C59 1.412(10) . ?
C60 H60 0.9500 . ?
C58' C53' 1.403(9) . ?
C58' H58' 0.9500 . ?
C71' C70' 1.388(10) . ?
C71' C66' 1.411(9) . ?
C71' H71' 0.9500 . ?
C48' C49' 1.380(10) . ?
C48' C47' 1.395(9) . ?
C48' H48' 0.9500 . ?
C47' C46' 1.397(10) . ?
C47' H47' 0.9500 . ?
C54' C53' 1.354(9) . ?
C54' C55' 1.391(10) . ?
C54' H54' 0.9500 . ?
C40 C41 1.386(9) . ?
C40 C37 1.487(9) . ?
C59 C64 1.378(9) . ?
C59 C57 1.474(9) . ?
C56' C55' 1.394(9) . ?
C56' H56' 0.9500 . ?
C46 C51 1.358(9) . ?
C46 C47 1.428(10) . ?
C46 C42 1.497(9) . ?
C44' C45' 1.395(9) . ?
C45' C40' 1.394(10) . ?
C45' H45' 0.9500 . ?
C38' C37' 1.382(9) . ?
C38' H38' 0.9500 . ?
C55' C66' 1.481(9) . ?
C46' C51' 1.387(10) . ?
C42 C41 1.398(9) . ?
C42 C43 1.427(10) . ?
C57 C58 1.407(10) . ?
C57 C56 1.415(9) . ?
C36 C35 1.380(19) . ?
C36 C37 1.400(10) . ?
C36 H36 0.9500 . ?
C54 C55 1.392(10) . ?
C54 C53 1.396(9) . ?
C54 C60 1.746(11) 2_656 ?
C54 H54 0.9500 . ?
C51 C50 1.403(11) . ?
C51 H51 0.9500 . ?
C36' C37' 1.404(10) . ?
C36' H36' 0.9500 . ?
C44 C43 1.357(9) . ?
C41' C40' 1.375(9) . ?
C41' H41' 0.9500 . ?
C58 C53 1.380(9) . ?
C58 H58 0.9500 . ?
C56 C55 1.381(9) . ?
C56 H56 0.9500 . ?
C41 H41 0.9500 . ?
C71 C66 1.376(10) . ?
C71 C70 1.395(10) . ?
C71 H71 0.9500 . ?
C43 H43 0.9500 . ?
C64' C63' 1.389(11) . ?
C64' H64' 0.9500 . ?
C67' C66' 1.403(9) . ?
C67' H67' 0.9500 . ?
C64 C63 1.401(11) . ?
C64 H64 0.9500 . ?
C61 C62 1.409(10) . ?
C61 H61 0.9500 . ?
N5 H5A 0.8887 . ?
N5 H5B 0.8881 . ?
C37 C38 1.410(10) . ?
C40' C37' 1.505(9) . ?
C61' C62' 1.396(9) . ?
C61' H61' 0.9500 . ?
C47 C48 1.352(11) . ?
C47 C45 1.832(12) 2_666 ?
C47 H47 0.9500 . ?
C38 C39 1.382(12) . ?
C38 H38 0.9500 . ?
C51' H51' 0.9500 . ?
C55 C66 1.475(9) . ?
C55 C60 1.862(12) 2_656 ?
C66 C67 1.407(10) . ?
C48 C49 1.394(11) . ?
C48 H48 0.9500 . ?
N6 H6A 0.9115 . ?
N6 H6B 0.9165 . ?
C67 C68 1.368(18) . ?
C67 H67 0.9500 . ?
C70 H70 0.9500 . ?
C70' H70' 0.9500 . ?
C50 C49 1.359(12) . ?
C50 H50 0.9500 . ?
C39 H39 0.9500 . ?
C35 H35 0.9500 . ?
C63 C62 1.356(12) . ?
C63 H63 0.9500 . ?
C63' C62' 1.391(12) . ?
C63' H63' 0.9500 . ?
C68 H68 0.9500 . ?
N5B H5BA 0.9455 . ?
N5B H5BB 0.9410 . ?
N6A H6AA 0.9132 . ?
N6A H6AB 0.9126 . ?
N6B H6BA 0.9422 . ?
N6B H6BB 0.9423 . ?
N5A H5AA 0.8931 . ?
N5A H5AB 0.8977 . ?

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
O1 Co1 O6 117.86(9) . 1_564 ?
O1 Co1 N1 91.47(10) . . ?
O6 Co1 N1 91.06(9) 1_564 . ?
O1 Co1 N2 87.95(10) . 1_655 ?
O6 Co1 N2 87.71(10) 1_564 1_655 ?
N1 Co1 N2 178.22(11) . 1_655 ?
O1 Co1 O4 90.28(9) . 1_565 ?
O6 Co1 O4 151.69(9) 1_564 1_565 ?
N1 Co1 O4 91.19(10) . 1_565 ?
N2 Co1 O4 90.50(11) 1_655 1_565 ?
O1 Co1 O3 150.36(9) . 1_565 ?
O6 Co1 O3 91.58(8) 1_564 1_565 ?
N1 Co1 O3 91.37(10) . 1_565 ?
N2 Co1 O3 89.96(11) 1_655 1_565 ?
O4 Co1 O3 60.16(8) 1_565 1_565 ?
O1 Co1 C65 120.56(10) . 1_565 ?
O6 Co1 C65 121.36(10) 1_564 1_565 ?
N1 Co1 C65 92.10(13) . 1_565 ?
N2 Co1 C65 89.64(13) 1_655 1_565 ?
O4 Co1 C65 30.35(10) 1_565 1_565 ?
O3 Co1 C65 29.83(10) 1_565 1_565 ?
O5 Co2 O2 117.25(9) . 1_546 ?
O5 Co2 N3 87.62(10) . . ?
O2 Co2 N3 89.33(9) 1_546 . ?
O5 Co2 N4 90.88(11) . 1_655 ?
O2 Co2 N4 89.78(11) 1_546 1_655 ?
N3 Co2 N4 177.68(12) . 1_655 ?
O5 Co2 O8 90.91(9) . 1_545 ?
O2 Co2 O8 151.84(10) 1_546 1_545 ?
N3 Co2 O8 91.48(11) . 1_545 ?
N4 Co2 O8 90.32(12) 1_655 1_545 ?
O5 Co2 O7 150.59(9) . 1_545 ?
O2 Co2 O7 91.97(8) 1_546 1_545 ?
N3 Co2 O7 89.52(10) . 1_545 ?
N4 Co2 O7 92.66(12) 1_655 1_545 ?
O8 Co2 O7 59.90(9) 1_545 1_545 ?
O5 Co2 C52 120.87(10) . 1_545 ?
O2 Co2 C52 121.83(11) 1_546 1_545 ?
N3 Co2 C52 90.57(13) . 1_545 ?
N4 Co2 C52 91.73(14) 1_655 1_545 ?
O8 Co2 C52 30.03(10) 1_545 1_545 ?
O7 Co2 C52 29.87(10) 1_545 1_545 ?
C33 O2 Co2 121.37(19) . 1_564 ?
C72 O6 Co1 120.69(19) . 1_546 ?
C33 O1 Co1 161.7(2) . . ?
C65 O3 Co1 89.3(2) . 1_545 ?
C72 O5 Co2 167.0(2) . . ?
C52 O7 Co2 88.8(2) . 1_565 ?
C65 O4 Co1 89.40(19) . 1_545 ?
C52 O8 Co2 89.4(2) . 1_565 ?
C21 N3 C17 116.5(3) . . ?
C21 N3 Co2 122.2(2) . . ?
C17 N3 Co2 121.2(2) . . ?
C5 N1 C1 116.6(3) . . ?
C5 N1 Co1 121.4(2) . . ?
C1 N1 Co1 122.0(2) . . ?
C12 N2 C16 115.8(3) . . ?
C12 N2 Co1 120.9(2) . 1_455 ?
C16 N2 Co1 123.3(2) . 1_455 ?
O1 C33 O2 124.3(3) . . ?
O1 C33 C34 118.3(3) . . ?
O2 C33 C34 117.4(3) . . ?
O5 C72 O6 124.3(3) . . ?
O5 C72 C69 117.9(3) . . ?
O6 C72 C69 117.9(3) . . ?
C32 N4 C28 116.4(4) . . ?
C32 N4 Co2 121.3(3) . 1_455 ?
C28 N4 Co2 121.7(3) . 1_455 ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C18 C19 C20 115.4(3) . . ?
C18 C19 C22 121.9(3) . . ?
C20 C19 C22 122.6(3) . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
N3 C17 C18 123.3(3) . . ?
N3 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
O3 C65 O4 121.1(3) . . ?
O3 C65 C62 119.9(4) . . ?
O4 C65 C62 116.5(4) . . ?
O3 C65 C62' 118.6(4) . . ?
O4 C65 C62' 117.8(4) . . ?
O3 C65 Co1 60.91(18) . 1_545 ?
O4 C65 Co1 60.24(17) . 1_545 ?
C62 C65 Co1 165.6(5) . 1_545 ?
C62' C65 Co1 162.2(4) . 1_545 ?
C8 C9 C10 118.4(4) . . ?
C8 C9 C14 119.9(4) . . ?
C10 C9 C14 121.6(4) . . ?
C44 O9 C53 115.4(6) . . ?
N3 C21 C20 123.5(3) . . ?
N3 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C4 C3 C2 116.1(3) . . ?
C4 C3 C6 121.1(3) . . ?
C2 C3 C6 122.8(3) . . ?
C70' C69 C68' 113.7(7) . . ?
C68 C69 C70 115.8(8) . . ?
C68 C69 C72 120.2(7) . . ?
C70' C69 C72 119.5(4) . . ?
C68' C69 C72 120.2(7) . . ?
C70 C69 C72 116.7(4) . . ?
C7 C6 C11 117.9(3) . . ?
C7 C6 C3 122.0(4) . . ?
C11 C6 C3 120.1(3) . . ?
C27 C22 C23 116.7(4) . . ?
C27 C22 C19 124.1(4) . . ?
C23 C22 C19 119.1(4) . . ?
C35' C34 C33 124.9(6) . . ?
C39 C34 C33 123.1(5) . . ?
C35' C34 C39' 117.1(7) . . ?
C33 C34 C39' 113.9(5) . . ?
C39 C34 C35 115.6(8) . . ?
C33 C34 C35 116.2(7) . . ?
C13 C14 C15 117.0(4) . . ?
C13 C14 C9 121.1(4) . . ?
C15 C14 C9 121.8(4) . . ?
O7 C52 O8 121.9(3) . . ?
O7 C52 C49' 121.1(4) . . ?
O8 C52 C49' 114.5(4) . . ?
O7 C52 C49 115.5(4) . . ?
O8 C52 C49 120.4(4) . . ?
O7 C52 Co2 61.34(18) . 1_565 ?
O8 C52 Co2 60.56(18) . 1_565 ?
C49' C52 Co2 163.4(5) . 1_565 ?
C49 C52 Co2 164.9(4) . 1_565 ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C44' O9' C53' 114.3(5) . . ?
C6 C11 C10 121.7(4) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 N5B 127.0(8) . . ?
C11 C10 N5B 113.3(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N2 C16 C15 124.0(4) . . ?
N2 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C67' C68' C69 121.8(12) . . ?
C67' C68' H68' 119.1 . . ?
C69 C68' H68' 119.1 . . ?
C31 C30 C29 115.6(4) . . ?
C31 C30 C25 122.4(4) . . ?
C29 C30 C25 121.7(4) . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 N6B 108.5(15) . . ?
C22 C23 N6B 129.4(15) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C26 C25 C24 117.6(4) . . ?
C26 C25 C30 121.9(4) . . ?
C24 C25 C30 120.2(4) . . ?
C34 C35' C36' 124.0(9) . . ?
C34 C35' H35' 118.0 . . ?
C36' C35' H35' 118.0 . . ?
C6 C7 C8 120.3(4) . . ?
C6 C7 N5 122.1(5) . . ?
C8 C7 N5 117.1(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
N2 C12 C13 124.3(4) . . ?
N2 C12 H12 117.9 . . ?
C13 C12 H12 117.9 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 N6A 115.7(13) . . ?
C25 C24 N6A 125.0(13) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C9 C8 C7 121.9(5) . . ?
C9 C8 N5A 124(2) . . ?
C7 C8 N5A 114(2) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
N4 C32 C31 123.1(4) . . ?
N4 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
N4 C28 C29 123.2(4) . . ?
N4 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C22 C27 C26 122.4(5) . . ?
C22 C27 N6 121.1(5) . . ?
C26 C27 N6 115.3(6) . . ?
C22 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C26 C27 122.0(5) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C38' C39' C34 117.5(7) . . ?
C38' C39' H39' 121.2 . . ?
C34 C39' H39' 121.2 . . ?
C49' C50' C51' 119.9(7) . . ?
C49' C50' H50' 120.1 . . ?
C51' C50' H50' 120.1 . . ?
C30 C31 C32 121.5(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C61' C60' C59' 120.7(6) . . ?
C61' C60' H60' 119.7 . . ?
C59' C60' H60' 119.7 . . ?
C44' C43' C42' 119.2(6) . . ?
C44' C43' H43' 120.4 . . ?
C42' C43' H43' 120.4 . . ?
C41' C42' C43' 118.5(6) . . ?
C41' C42' C46' 120.1(6) . . ?
C43' C42' C46' 121.3(6) . . ?
C64' C59' C60' 118.9(6) . . ?
C64' C59' C57' 122.9(6) . . ?
C60' C59' C57' 118.3(6) . . ?
C40 C45 C44 119.0(6) . . ?
C40 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C58' C57' C56' 119.1(6) . . ?
C58' C57' C59' 121.1(6) . . ?
C56' C57' C59' 119.7(6) . . ?
C61 C60 C59 121.1(7) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C57' C58' C53' 119.6(6) . . ?
C57' C58' H58' 120.2 . . ?
C53' C58' H58' 120.2 . . ?
C70' C71' C66' 120.7(6) . . ?
C70' C71' H71' 119.7 . . ?
C66' C71' H71' 119.7 . . ?
C49' C48' C47' 119.7(7) . . ?
C49' C48' H48' 120.2 . . ?
C47' C48' H48' 120.2 . . ?
C48' C47' C46' 120.2(6) . . ?
C48' C47' H47' 119.9 . . ?
C46' C47' H47' 119.9 . . ?
C53' C54' C55' 121.2(6) . . ?
C53' C54' H54' 119.4 . . ?
C55' C54' H54' 119.4 . . ?
C41 C40 C45 118.6(6) . . ?
C41 C40 C37 120.8(6) . . ?
C45 C40 C37 120.4(6) . . ?
C64 C59 C60 117.8(6) . . ?
C64 C59 C57 122.7(6) . . ?
C60 C59 C57 119.5(6) . . ?
C57' C56' C55' 121.6(7) . . ?
C57' C56' H56' 119.2 . . ?
C55' C56' H56' 119.2 . . ?
C51 C46 C47 118.8(6) . . ?
C51 C46 C42 123.7(7) . . ?
C47 C46 C42 117.5(6) . . ?
O9' C44' C43' 119.1(6) . . ?
O9' C44' C45' 119.6(6) . . ?
C43' C44' C45' 121.0(6) . . ?
C40' C45' C44' 120.3(6) . . ?
C40' C45' H45' 119.9 . . ?
C44' C45' H45' 119.9 . . ?
C37' C38' C39' 121.4(7) . . ?
C37' C38' H38' 119.3 . . ?
C39' C38' H38' 119.3 . . ?
C54' C55' C56' 117.8(6) . . ?
C54' C55' C66' 121.2(6) . . ?
C56' C55' C66' 121.0(6) . . ?
C51' C46' C47' 118.9(6) . . ?
C51' C46' C42' 122.5(6) . . ?
C47' C46' C42' 118.6(6) . . ?
C41 C42 C43 118.3(6) . . ?
C41 C42 C46 121.6(6) . . ?
C43 C42 C46 120.1(6) . . ?
C58 C57 C56 117.7(6) . . ?
C58 C57 C59 121.6(6) . . ?
C56 C57 C59 120.8(6) . . ?
C35 C36 C37 123.0(9) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C55 C54 C53 119.3(6) . . ?
C55 C54 C60 71.8(5) . 2_656 ?
C53 C54 C60 106.6(6) . 2_656 ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C60 C54 H54 91.6 2_656 . ?
C46 C51 C50 120.7(7) . . ?
C46 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C35' C36' C37' 119.6(7) . . ?
C35' C36' H36' 120.2 . . ?
C37' C36' H36' 120.2 . . ?
C43 C44 O9 118.8(6) . . ?
C43 C44 C45 122.8(7) . . ?
O9 C44 C45 118.4(6) . . ?
C54' C53' O9' 120.3(6) . . ?
C54' C53' C58' 120.6(6) . . ?
O9' C53' C58' 118.8(5) . . ?
C40' C41' C42' 122.6(7) . . ?
C40' C41' H41' 118.7 . . ?
C42' C41' H41' 118.7 . . ?
C53 C58 C57 119.0(6) . . ?
C53 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C55 C56 C57 122.9(7) . . ?
C55 C56 H56 118.5 . . ?
C57 C56 H56 118.5 . . ?
C40 C41 C42 122.5(7) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C66 C71 C70 122.9(7) . . ?
C66 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C44 C43 C42 118.7(6) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C59' C64' C63' 120.6(7) . . ?
C59' C64' H64' 119.7 . . ?
C63' C64' H64' 119.7 . . ?
C68' C67' C66' 120.5(9) . . ?
C68' C67' H67' 119.8 . . ?
C66' C67' H67' 119.8 . . ?
C59 C64 C63 120.8(7) . . ?
C59 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C60 C61 C62 120.4(7) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C7 N5 H5A 110.6 . . ?
C7 N5 H5B 110.4 . . ?
H5A N5 H5B 108.3 . . ?
C67' C66' C71' 117.3(6) . . ?
C67' C66' C55' 122.1(6) . . ?
C71' C66' C55' 120.5(6) . . ?
C36 C37 C38 117.1(6) . . ?
C36 C37 C40 122.0(6) . . ?
C38 C37 C40 120.8(6) . . ?
C41' C40' C45' 118.4(6) . . ?
C41' C40' C37' 121.2(6) . . ?
C45' C40' C37' 120.4(6) . . ?
C60' C61' C62' 119.5(6) . . ?
C60' C61' H61' 120.2 . . ?
C62' C61' H61' 120.2 . . ?
C48 C47 C46 119.3(7) . . ?
C48 C47 C45 87.4(7) . 2_666 ?
C46 C47 C45 129.8(8) . 2_666 ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C45 C47 H47 54.0 2_666 . ?
C39 C38 C37 122.3(7) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C46' C51' C50' 120.7(7) . . ?
C46' C51' H51' 119.6 . . ?
C50' C51' H51' 119.6 . . ?
O9 C53 C58 118.8(6) . . ?
O9 C53 C54 118.6(6) . . ?
C58 C53 C54 122.5(7) . . ?
C38' C37' C36' 119.3(6) . . ?
C38' C37' C40' 119.6(6) . . ?
C36' C37' C40' 121.0(6) . . ?
C56 C55 C54 118.5(6) . . ?
C56 C55 C66 121.1(6) . . ?
C54 C55 C66 120.2(6) . . ?
C56 C55 C60 108.9(6) . 2_656 ?
C54 C55 C60 63.0(5) . 2_656 ?
C66 C55 C60 93.1(5) . 2_656 ?
C71 C66 C67 117.3(6) . . ?
C71 C66 C55 120.6(6) . . ?
C67 C66 C55 122.0(6) . . ?
C47 C48 C49 121.8(7) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C27 N6 H6A 111.1 . . ?
C27 N6 H6B 114.5 . . ?
H6A N6 H6B 105.1 . . ?
C68 C67 C66 121.6(9) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C71 C70 C69 117.7(7) . . ?
C71 C70 H70 121.2 . . ?
C69 C70 H70 121.2 . . ?
C69 C70' C71' 123.5(6) . . ?
C69 C70' H70' 118.2 . . ?
C71' C70' H70' 118.2 . . ?
C49 C50 C51 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C34 C39 C38 123.3(8) . . ?
C34 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C36 C35 C34 117.0(11) . . ?
C36 C35 H35 121.5 . . ?
C34 C35 H35 121.5 . . ?
C62 C63 C64 120.7(7) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C64' C63' C62' 120.5(8) . . ?
C64' C63' H63' 119.7 . . ?
C62' C63' H63' 119.7 . . ?
C67 C68 C69 121.7(13) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C10 N5B H5BA 112.8 . . ?
C10 N5B H5BB 110.2 . . ?
H5BA N5B H5BB 105.8 . . ?
C24 N6A H6AA 109.5 . . ?
C24 N6A H6AB 109.3 . . ?
H6AA N6A H6AB 109.2 . . ?
C23 N6B H6BA 116.0 . . ?
C23 N6B H6BB 113.9 . . ?
H6BA N6B H6BB 102.9 . . ?
C8 N5A H5AA 107.9 . . ?
C8 N5A H5AB 113.1 . . ?
H5AA N5A H5AB 107.3 . . ?
C63 C62 C61 119.1(7) . . ?
C63 C62 C65 119.1(6) . . ?
C61 C62 C65 121.6(6) . . ?
C50' C49' C48' 120.7(7) . . ?
C50' C49' C52 115.9(7) . . ?
C48' C49' C52 122.8(6) . . ?
C63' C62' C61' 119.8(7) . . ?
C63' C62' C65 120.4(6) . . ?
C61' C62' C65 119.4(6) . . ?
C50 C49 C48 118.9(7) . . ?
C50 C49 C52 123.7(6) . . ?
C48 C49 C52 117.2(6) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C33 O2 76.6(8) . . . . ?
Co1 O1 C33 C34 -104.8(7) . . . . ?
Co2 O2 C33 O1 -0.7(4) 1_564 . . . ?
Co2 O2 C33 C34 -179.3(2) 1_564 . . . ?
Co2 O5 C72 O6 -74.0(10) . . . . ?
Co2 O5 C72 C69 106.7(9) . . . . ?
Co1 O6 C72 O5 -1.0(4) 1_546 . . . ?
Co1 O6 C72 C69 178.2(2) 1_546 . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
Co1 N1 C5 C4 -178.8(2) . . . . ?
C20 C19 C18 C17 -0.6(5) . . . . ?
C22 C19 C18 C17 178.6(3) . . . . ?
C21 N3 C17 C18 0.8(5) . . . . ?
Co2 N3 C17 C18 -176.1(3) . . . . ?
C19 C18 C17 N3 0.1(6) . . . . ?
N1 C5 C4 C3 0.5(5) . . . . ?
Co1 O3 C65 O4 -2.2(4) 1_545 . . . ?
Co1 O3 C65 C62 -163.5(5) 1_545 . . . ?
Co1 O3 C65 C62' 159.6(5) 1_545 . . . ?
Co1 O4 C65 O3 2.2(4) 1_545 . . . ?
Co1 O4 C65 C62 164.1(5) 1_545 . . . ?
Co1 O4 C65 C62' -159.8(4) 1_545 . . . ?
C17 N3 C21 C20 -1.3(6) . . . . ?
Co2 N3 C21 C20 175.5(3) . . . . ?
C5 C4 C3 C2 -0.8(6) . . . . ?
C5 C4 C3 C6 180.0(3) . . . . ?
O5 C72 C69 C68 154.6(6) . . . . ?
O6 C72 C69 C68 -24.7(7) . . . . ?
O5 C72 C69 C70' -29.5(7) . . . . ?
O6 C72 C69 C70' 151.2(5) . . . . ?
O5 C72 C69 C68' -179.3(6) . . . . ?
O6 C72 C69 C68' 1.5(7) . . . . ?
O5 C72 C69 C70 5.7(6) . . . . ?
O6 C72 C69 C70 -173.6(5) . . . . ?
C4 C3 C6 C7 -146.7(5) . . . . ?
C2 C3 C6 C7 34.2(7) . . . . ?
C4 C3 C6 C11 34.0(6) . . . . ?
C2 C3 C6 C11 -145.1(4) . . . . ?
C18 C19 C22 C27 -147.8(5) . . . . ?
C20 C19 C22 C27 31.3(7) . . . . ?
C18 C19 C22 C23 36.4(6) . . . . ?
C20 C19 C22 C23 -144.4(4) . . . . ?
O1 C33 C34 C35' -165.9(8) . . . . ?
O2 C33 C34 C35' 12.8(9) . . . . ?
O1 C33 C34 C39 20.3(8) . . . . ?
O2 C33 C34 C39 -161.1(7) . . . . ?
O1 C33 C34 C39' -9.4(6) . . . . ?
O2 C33 C34 C39' 169.3(4) . . . . ?
O1 C33 C34 C35 174.1(8) . . . . ?
O2 C33 C34 C35 -7.3(9) . . . . ?
C8 C9 C14 C13 -39.8(7) . . . . ?
C10 C9 C14 C13 135.9(5) . . . . ?
C8 C9 C14 C15 143.2(5) . . . . ?
C10 C9 C14 C15 -41.1(7) . . . . ?
Co2 O7 C52 O8 0.0(4) 1_565 . . . ?
Co2 O7 C52 C49' 161.0(6) 1_565 . . . ?
Co2 O7 C52 C49 -163.4(5) 1_565 . . . ?
Co2 O8 C52 O7 0.0(4) 1_565 . . . ?
Co2 O8 C52 C49' -162.1(5) 1_565 . . . ?
Co2 O8 C52 C49 162.6(5) 1_565 . . . ?
N3 C21 C20 C19 0.9(7) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C22 C19 C20 C21 -179.1(4) . . . . ?
C5 N1 C1 C2 0.8(7) . . . . ?
Co1 N1 C1 C2 179.1(4) . . . . ?
C7 C6 C11 C10 1.5(6) . . . . ?
C3 C6 C11 C10 -179.2(4) . . . . ?
C8 C9 C10 C11 -2.7(7) . . . . ?
C14 C9 C10 C11 -178.4(4) . . . . ?
C8 C9 C10 N5B 174.0(11) . . . . ?
C14 C9 C10 N5B -1.8(12) . . . . ?
C6 C11 C10 C9 0.5(6) . . . . ?
C6 C11 C10 N5B -176.6(9) . . . . ?
C12 N2 C16 C15 -2.0(6) . . . . ?
Co1 N2 C16 C15 178.1(3) 1_455 . . . ?
C70' C69 C68' C67' 19.1(12) . . . . ?
C72 C69 C68' C67' 170.5(8) . . . . ?
C27 C22 C23 C24 3.7(7) . . . . ?
C19 C22 C23 C24 179.8(4) . . . . ?
C27 C22 C23 N6B -168(2) . . . . ?
C19 C22 C23 N6B 8(2) . . . . ?
N2 C16 C15 C14 0.6(7) . . . . ?
C13 C14 C15 C16 2.4(7) . . . . ?
C9 C14 C15 C16 179.5(4) . . . . ?
C31 C30 C25 C26 -40.3(9) . . . . ?
C29 C30 C25 C26 146.1(6) . . . . ?
C31 C30 C25 C24 133.2(6) . . . . ?
C29 C30 C25 C24 -40.4(7) . . . . ?
C33 C34 C35' C36' 165.8(9) . . . . ?
C39' C34 C35' C36' 10.0(16) . . . . ?
C11 C6 C7 C8 -1.3(8) . . . . ?
C3 C6 C7 C8 179.4(5) . . . . ?
C11 C6 C7 N5 -173.3(7) . . . . ?
C3 C6 C7 N5 7.4(9) . . . . ?
C16 N2 C12 C13 0.4(8) . . . . ?
Co1 N2 C12 C13 -179.7(4) 1_455 . . . ?
C22 C23 C24 C25 -0.8(7) . . . . ?
N6B C23 C24 C25 172.6(17) . . . . ?
C22 C23 C24 N6A 178.0(16) . . . . ?
C26 C25 C24 C23 -4.0(8) . . . . ?
C30 C25 C24 C23 -177.8(4) . . . . ?
C26 C25 C24 N6A 177.4(18) . . . . ?
C30 C25 C24 N6A 3.5(19) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
C4 C3 C2 C1 1.2(7) . . . . ?
C6 C3 C2 C1 -179.7(4) . . . . ?
C15 C14 C13 C12 -3.8(8) . . . . ?
C9 C14 C13 C12 179.1(5) . . . . ?
N2 C12 C13 C14 2.6(9) . . . . ?
C10 C9 C8 C7 3.0(9) . . . . ?
C14 C9 C8 C7 178.8(5) . . . . ?
C10 C9 C8 N5A -179(3) . . . . ?
C14 C9 C8 N5A -3(3) . . . . ?
C6 C7 C8 C9 -1.0(10) . . . . ?
N5 C7 C8 C9 171.5(7) . . . . ?
C6 C7 C8 N5A -179(3) . . . . ?
C28 N4 C32 C31 8.1(9) . . . . ?
Co2 N4 C32 C31 179.1(5) 1_455 . . . ?
C32 N4 C28 C29 -8.7(8) . . . . ?
Co2 N4 C28 C29 -179.6(4) 1_455 . . . ?
C23 C22 C27 C26 -1.7(9) . . . . ?
C19 C22 C27 C26 -177.6(6) . . . . ?
C23 C22 C27 N6 -168.2(8) . . . . ?
C19 C22 C27 N6 15.9(11) . . . . ?
N4 C28 C29 C30 1.1(9) . . . . ?
C31 C30 C29 C28 7.1(8) . . . . ?
C25 C30 C29 C28 -178.9(5) . . . . ?
C24 C25 C26 C27 6.0(10) . . . . ?
C30 C25 C26 C27 179.7(6) . . . . ?
C22 C27 C26 C25 -3.2(11) . . . . ?
N6 C27 C26 C25 164.0(8) . . . . ?
C35' C34 C39' C38' -12.2(12) . . . . ?
C33 C34 C39' C38' -170.6(6) . . . . ?
C29 C30 C31 C32 -7.9(10) . . . . ?
C25 C30 C31 C32 178.2(6) . . . . ?
N4 C32 C31 C30 0.3(11) . . . . ?
C44' C43' C42' C41' -0.8(11) . . . . ?
C44' C43' C42' C46' -178.0(7) . . . . ?
C61' C60' C59' C64' -0.1(12) . . . . ?
C61' C60' C59' C57' -179.4(8) . . . . ?
C64' C59' C57' C58' -42.4(11) . . . . ?
C60' C59' C57' C58' 136.9(8) . . . . ?
C64' C59' C57' C56' 139.9(8) . . . . ?
C60' C59' C57' C56' -40.9(11) . . . . ?
C56' C57' C58' C53' 0.4(11) . . . . ?
C59' C57' C58' C53' -177.4(6) . . . . ?
C49' C48' C47' C46' 2.2(13) . . . . ?
C44 C45 C40 C41 0.2(11) . . . . ?
C44 C45 C40 C37 -175.4(7) . . . . ?
C61 C60 C59 C64 1.5(13) . . . . ?
C61 C60 C59 C57 179.3(8) . . . . ?
C58' C57' C56' C55' -2.0(12) . . . . ?
C59' C57' C56' C55' 175.8(7) . . . . ?
C53' O9' C44' C43' 95.9(7) . . . . ?
C53' O9' C44' C45' -90.3(7) . . . . ?
C42' C43' C44' O9' 175.2(6) . . . . ?
C42' C43' C44' C45' 1.5(11) . . . . ?
O9' C44' C45' C40' -174.4(7) . . . . ?
C43' C44' C45' C40' -0.7(11) . . . . ?
C34 C39' C38' C37' 8.2(12) . . . . ?
C53' C54' C55' C56' 0.5(11) . . . . ?
C53' C54' C55' C66' 177.8(7) . . . . ?
C57' C56' C55' C54' 1.5(11) . . . . ?
C57' C56' C55' C66' -175.7(7) . . . . ?
C48' C47' C46' C51' -1.3(12) . . . . ?
C48' C47' C46' C42' 178.6(7) . . . . ?
C41' C42' C46' C51' 138.7(8) . . . . ?
C43' C42' C46' C51' -44.0(11) . . . . ?
C41' C42' C46' C47' -41.3(11) . . . . ?
C43' C42' C46' C47' 136.0(8) . . . . ?
C51 C46 C42 C41 -152.7(9) . . . . ?
C47 C46 C42 C41 30.2(12) . . . . ?
C51 C46 C42 C43 29.2(13) . . . . ?
C47 C46 C42 C43 -147.9(8) . . . . ?
C64 C59 C57 C58 32.6(12) . . . . ?
C60 C59 C57 C58 -145.1(8) . . . . ?
C64 C59 C57 C56 -148.1(8) . . . . ?
C60 C59 C57 C56 34.2(11) . . . . ?
C47 C46 C51 C50 -0.8(14) . . . . ?
C42 C46 C51 C50 -177.9(8) . . . . ?
C34 C35' C36' C37' -3.6(18) . . . . ?
C53 O9 C44 C43 -92.6(7) . . . . ?
C53 O9 C44 C45 88.9(7) . . . . ?
C40 C45 C44 C43 0.3(11) . . . . ?
C40 C45 C44 O9 178.7(6) . . . . ?
C55' C54' C53' O9' -176.1(6) . . . . ?
C55' C54' C53' C58' -2.1(11) . . . . ?
C44' O9' C53' C54' -89.7(7) . . . . ?
C44' O9' C53' C58' 96.2(7) . . . . ?
C57' C58' C53' C54' 1.6(11) . . . . ?
C57' C58' C53' O9' 175.7(6) . . . . ?
C43' C42' C41' C40' -0.8(12) . . . . ?
C46' C42' C41' C40' 176.6(7) . . . . ?
C56 C57 C58 C53 -2.4(11) . . . . ?
C59 C57 C58 C53 176.9(7) . . . . ?
C58 C57 C56 C55 3.6(12) . . . . ?
C59 C57 C56 C55 -175.7(7) . . . . ?
C45 C40 C41 C42 -2.2(12) . . . . ?
C37 C40 C41 C42 173.4(7) . . . . ?
C43 C42 C41 C40 3.6(12) . . . . ?
C46 C42 C41 C40 -174.5(7) . . . . ?
O9 C44 C43 C42 -177.2(7) . . . . ?
C45 C44 C43 C42 1.2(11) . . . . ?
C41 C42 C43 C44 -3.0(11) . . . . ?
C46 C42 C43 C44 175.1(7) . . . . ?
C60' C59' C64' C63' -0.3(12) . . . . ?
C57' C59' C64' C63' 179.0(8) . . . . ?
C69 C68' C67' C66' -13.4(15) . . . . ?
C60 C59 C64 C63 -0.8(13) . . . . ?
C57 C59 C64 C63 -178.6(8) . . . . ?
C59 C60 C61 C62 -0.1(14) . . . . ?
C68' C67' C66' C71' 2.7(13) . . . . ?
C68' C67' C66' C55' -173.9(9) . . . . ?
C70' C71' C66' C67' 1.3(12) . . . . ?
C70' C71' C66' C55' 177.9(7) . . . . ?
C54' C55' C66' C67' 30.2(11) . . . . ?
C56' C55' C66' C67' -152.6(8) . . . . ?
C54' C55' C66' C71' -146.2(7) . . . . ?
C56' C55' C66' C71' 30.9(11) . . . . ?
C35 C36 C37 C38 -1.2(16) . . . . ?
C35 C36 C37 C40 175.5(11) . . . . ?
C41 C40 C37 C36 163.1(8) . . . . ?
C45 C40 C37 C36 -21.4(12) . . . . ?
C41 C40 C37 C38 -20.3(12) . . . . ?
C45 C40 C37 C38 155.2(8) . . . . ?
C42' C41' C40' C45' 1.5(12) . . . . ?
C42' C41' C40' C37' -176.5(7) . . . . ?
C44' C45' C40' C41' -0.8(11) . . . . ?
C44' C45' C40' C37' 177.2(7) . . . . ?
C59' C60' C61' C62' -0.3(13) . . . . ?
C51 C46 C47 C48 2.0(15) . . . . ?
C42 C46 C47 C48 179.3(10) . . . . ?
C51 C46 C47 C45 -111.6(9) . . . 2_666 ?
C42 C46 C47 C45 65.7(11) . . . 2_666 ?
C36 C37 C38 C39 -1.2(14) . . . . ?
C40 C37 C38 C39 -178.0(9) . . . . ?
C47' C46' C51' C50' -0.7(12) . . . . ?
C42' C46' C51' C50' 179.4(8) . . . . ?
C49' C50' C51' C46' 1.9(14) . . . . ?
C44 O9 C53 C58 -93.8(7) . . . . ?
C44 O9 C53 C54 88.8(7) . . . . ?
C57 C58 C53 O9 -177.7(6) . . . . ?
C57 C58 C53 C54 -0.4(11) . . . . ?
C55 C54 C53 O9 179.7(7) . . . . ?
C60 C54 C53 O9 101.6(7) 2_656 . . . ?
C55 C54 C53 C58 2.4(11) . . . . ?
C60 C54 C53 C58 -75.7(9) 2_656 . . . ?
C39' C38' C37' C36' -1.8(12) . . . . ?
C39' C38' C37' C40' 173.5(8) . . . . ?
C35' C36' C37' C38' -1.1(14) . . . . ?
C35' C36' C37' C40' -176.4(9) . . . . ?
C41' C40' C37' C38' 35.8(11) . . . . ?
C45' C40' C37' C38' -142.2(8) . . . . ?
C41' C40' C37' C36' -149.0(8) . . . . ?
C45' C40' C37' C36' 33.0(11) . . . . ?
C57 C56 C55 C54 -1.7(12) . . . . ?
C57 C56 C55 C66 173.1(7) . . . . ?
C57 C56 C55 C60 67.1(9) . . . 2_656 ?
C53 C54 C55 C56 -1.2(11) . . . . ?
C60 C54 C55 C56 97.9(8) 2_656 . . . ?
C53 C54 C55 C66 -176.1(7) . . . . ?
C60 C54 C55 C66 -76.9(7) 2_656 . . . ?
C53 C54 C55 C60 -99.2(7) . . . 2_656 ?
C70 C71 C66 C67 0.4(13) . . . . ?
C70 C71 C66 C55 -176.5(8) . . . . ?
C56 C55 C66 C71 -26.4(12) . . . . ?
C54 C55 C66 C71 148.3(8) . . . . ?
C60 C55 C66 C71 88.0(8) 2_656 . . . ?
C56 C55 C66 C67 156.9(8) . . . . ?
C54 C55 C66 C67 -28.4(12) . . . . ?
C60 C55 C66 C67 -88.7(8) 2_656 . . . ?
C46 C47 C48 C49 -1.5(17) . . . . ?
C45 C47 C48 C49 133.6(10) 2_666 . . . ?
C71 C66 C67 C68 -0.1(14) . . . . ?
C55 C66 C67 C68 176.7(9) . . . . ?
C66 C71 C70 C69 -10.0(12) . . . . ?
C68 C69 C70 C71 18.9(11) . . . . ?
C72 C69 C70 C71 169.2(6) . . . . ?
C68' C69 C70' C71' -15.3(11) . . . . ?
C72 C69 C70' C71' -166.9(7) . . . . ?
C66' C71' C70' C69 5.8(13) . . . . ?
C46 C51 C50 C49 -1.0(14) . . . . ?
C33 C34 C39 C38 167.4(8) . . . . ?
C35 C34 C39 C38 13.4(15) . . . . ?
C37 C38 C39 C34 -5.9(17) . . . . ?
C37 C36 C35 C34 9.0(19) . . . . ?
C39 C34 C35 C36 -14.8(17) . . . . ?
C33 C34 C35 C36 -170.6(10) . . . . ?
C59 C64 C63 C62 -1.2(14) . . . . ?
C59' C64' C63' C62' 1.1(13) . . . . ?
C66 C67 C68 C69 10.4(15) . . . . ?
C70 C69 C68 C67 -19.4(12) . . . . ?
C72 C69 C68 C67 -168.6(8) . . . . ?
C64 C63 C62 C61 2.6(14) . . . . ?
C64 C63 C62 C65 -171.9(8) . . . . ?
C60 C61 C62 C63 -1.9(14) . . . . ?
C60 C61 C62 C65 172.3(8) . . . . ?
O3 C65 C62 C63 -20.4(11) . . . . ?
O4 C65 C62 C63 177.4(7) . . . . ?
Co1 C65 C62 C63 -109.4(14) 1_545 . . . ?
O3 C65 C62 C61 165.3(7) . . . . ?
O4 C65 C62 C61 3.2(11) . . . . ?
Co1 C65 C62 C61 76.3(17) 1_545 . . . ?
C51' C50' C49' C48' -1.0(14) . . . . ?
C51' C50' C49' C52 170.1(7) . . . . ?
C47' C48' C49' C50' -1.0(13) . . . . ?
C47' C48' C49' C52 -171.5(7) . . . . ?
O7 C52 C49' C50' 28.1(10) . . . . ?
O8 C52 C49' C50' -169.7(6) . . . . ?
Co2 C52 C49' C50' 121.5(12) 1_565 . . . ?
O7 C52 C49' C48' -161.0(7) . . . . ?
O8 C52 C49' C48' 1.3(10) . . . . ?
Co2 C52 C49' C48' -67.6(15) 1_565 . . . ?
C64' C63' C62' C61' -1.5(13) . . . . ?
C64' C63' C62' C65 171.5(7) . . . . ?
C60' C61' C62' C63' 1.0(13) . . . . ?
C60' C61' C62' C65 -172.0(7) . . . . ?
O3 C65 C62' C63' 25.1(10) . . . . ?
O4 C65 C62' C63' -172.5(6) . . . . ?
Co1 C65 C62' C63' 108.7(11) 1_545 . . . ?
O3 C65 C62' C61' -161.9(6) . . . . ?
O4 C65 C62' C61' 0.5(9) . . . . ?
Co1 C65 C62' C61' -78.3(13) 1_545 . . . ?
C51 C50 C49 C48 1.5(15) . . . . ?
C51 C50 C49 C52 -174.1(7) . . . . ?
C47 C48 C49 C50 -0.3(16) . . . . ?
C47 C48 C49 C52 175.6(9) . . . . ?
O7 C52 C49 C50 -12.7(11) . . . . ?
O8 C52 C49 C50 -176.4(7) . . . . ?
Co2 C52 C49 C50 -87.2(16) 1_565 . . . ?
O7 C52 C49 C48 171.6(7) . . . . ?
O8 C52 C49 C48 7.9(11) . . . . ?
Co2 C52 C49 C48 97.2(14) 1_565 . . . ?

_refine_diff_density_max         0.766
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.068




####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2061324'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H44 Co2 F2 N4 O9'
_chemical_formula_sum            'C72 H44 Co2 F2 N4 O9'
_chemical_formula_weight         1264.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   15.6982(12)
_cell_length_b                   16.1863(12)
_cell_length_c                   17.4056(13)
_cell_angle_alpha                78.553(3)
_cell_angle_beta                 85.240(3)
_cell_angle_gamma                83.272(3)
_cell_volume                     4296.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      55.796
_cell_measurement_theta_max      3.2435

_exptl_crystal_description       blocky
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.382
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.6695.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80637
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_theta_max         56.230
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17038
_reflns_number_gt                13017
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1351P)²+5.6068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17038
_refine_ls_number_parameters     1153
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.2486
_refine_ls_wR_factor_gt          0.2349
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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 0.62957(3) -0.16385(3) 1.06914(3) 0.03619(16) Uani 1 1 d . . . . .
Co2 Co 0.61635(3) 0.66286(3) -0.07149(3) 0.03739(16) Uani 1 1 d . . . . .
F1 F 1.2042(4) -0.2223(5) 1.2087(3) 0.101(2) Uani 0.5 1 d . . P A 4
F1A F 1.0544(5) -0.1107(6) 0.9295(5) 0.081(2) Uani 0.35 1 d . . P B 3
F1B F 1.2178(12) -0.1183(13) 0.9252(10) 0.073(5) Uani 0.15 1 d . . P C 5
F2 F 0.2041(3) 0.7240(4) -0.2102(3) 0.0787(18) Uani 0.5 1 d . . P D 4
F2A F 0.0264(5) 0.6060(7) 0.0688(5) 0.087(3) Uani 0.35 1 d . . P E 3
F2B F 0.1827(14) 0.6262(19) 0.0760(12) 0.101(8) Uani 0.15 1 d . . P F 5
O1 O 0.64660(18) 0.70795(17) 0.08727(15) 0.0485(6) Uani 1 1 d . . . . .
O2 O 0.61284(16) 0.59827(15) 0.04149(13) 0.0417(6) Uani 1 1 d . . . . .
O3 O 0.61886(19) -0.04647(17) 0.11465(14) 0.0506(7) Uani 1 1 d . . . . .
O4 O 0.62240(19) -0.16856(16) 0.19561(14) 0.0485(6) Uani 1 1 d . . . . .
O5 O 0.60287(18) -0.20933(16) 0.90983(14) 0.0465(6) Uani 1 1 d . . . . .
O6 O 0.63394(16) -0.09865(16) 0.95611(13) 0.0413(6) Uani 1 1 d . . . . .
O7 O 0.62322(19) 0.54461(17) 0.88385(14) 0.0507(7) Uani 1 1 d . . . . .
O8 O 0.6269(2) 0.66597(18) 0.80267(16) 0.0556(7) Uani 1 1 d . . . . .
O9 O 0.4396(4) 0.2640(2) 0.5063(3) 0.0410(12) Uani 0.5 1 d . . P G 1
O9' O 0.8072(4) 0.2356(3) 0.4888(3) 0.0460(12) Uani 0.5 1 d . . P G 2
N1 N 0.76721(19) -0.1669(2) 1.06399(18) 0.0421(7) Uani 1 1 d . . . . .
N2 N 1.4937(2) -0.16413(19) 1.07064(17) 0.0412(7) Uani 1 1 d . . . . .
N3 N 0.47856(19) 0.66986(18) -0.06810(17) 0.0388(6) Uani 1 1 d . . . . .
N4 N -0.2460(2) 0.6598(2) -0.07226(19) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.8085(2) -0.1052(2) 1.0192(2) 0.0476(9) Uani 1 1 d . . . . .
H1 H 0.7758 -0.0605 0.9870 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8967(3) -0.1031(3) 1.0171(3) 0.0516(10) Uani 1 1 d . . . . .
H2 H 0.9231 -0.0585 0.9832 0.062 Uiso 1 1 calc R U . . .
C3 C 0.9455(2) -0.1657(3) 1.0641(2) 0.0486(9) Uani 1 1 d . . . . .
C4 C 0.9039(3) -0.2314(3) 1.1104(3) 0.0628(12) Uani 1 1 d . . . . .
H4 H 0.9355 -0.2773 1.1423 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8144(3) -0.2284(3) 1.1090(3) 0.0551(10) Uani 1 1 d . . . . .
H5 H 0.7861 -0.2725 1.1417 0.066 Uiso 1 1 calc R U . . .
C6 C 1.0405(3) -0.1672(2) 1.0655(2) 0.0485(9) Uani 1 1 d . . . . .
C7 C 1.0907(2) -0.1394(2) 0.9986(2) 0.0470(9) Uani 1 1 d . . . . .
H7 H 1.0642 -0.1195 0.9503 0.056 Uiso 0.65 1 calc R U P B 4
C8 C 1.1778(3) -0.1398(2) 1.0001(2) 0.0474(9) Uani 1 1 d . . . . .
H8 H 1.2098 -0.1192 0.9528 0.057 Uiso 0.85 1 calc R U P C 6
C9 C 1.2212(2) -0.1694(3) 1.0685(2) 0.0482(9) Uani 1 1 d . . . . .
C10 C 1.1692(3) -0.1970(3) 1.1361(3) 0.0647(13) Uani 1 1 d . . . . .
H10 H 1.1955 -0.2167 1.1845 0.078 Uiso 0.5 1 calc R U P A 5
C11 C 1.0821(3) -0.1966(3) 1.1349(3) 0.0664(13) Uani 1 1 d . . . . .
H11 H 1.0496 -0.2167 1.1820 0.080 Uiso 1 1 calc R U . . .
C12 C 1.3155(2) -0.1685(3) 1.0700(2) 0.0465(9) Uani 1 1 d . . . . .
C13 C 1.3591(2) -0.1097(2) 1.0167(2) 0.0399(8) Uani 1 1 d . . . . .
H13 H 1.3286 -0.0694 0.9786 0.048 Uiso 1 1 calc R U . . .
C14 C 1.4465(2) -0.1098(2) 1.0192(2) 0.0390(7) Uani 1 1 d . . . . .
H14 H 1.4747 -0.0688 0.9821 0.047 Uiso 1 1 calc R U . . .
C15 C 1.4521(3) -0.2214(3) 1.1223(2) 0.0537(10) Uani 1 1 d . . . . .
H15 H 1.4846 -0.2616 1.1590 0.064 Uiso 1 1 calc R U . . .
C16 C 1.3643(3) -0.2245(3) 1.1247(3) 0.0557(11) Uani 1 1 d . . . . .
H16 H 1.3374 -0.2647 1.1636 0.067 Uiso 1 1 calc R U . . .
C17 C -0.2055(3) 0.7214(3) -0.1169(3) 0.0661(13) Uani 1 1 d . . . . .
H17 H -0.2383 0.7644 -0.1508 0.079 Uiso 1 1 calc R U . . .
C18 C -0.1184(3) 0.7266(3) -0.1168(3) 0.0637(12) Uani 1 1 d . . . . .
H18 H -0.0930 0.7728 -0.1493 0.076 Uiso 1 1 calc R U . . .
C19 C -0.0681(3) 0.6643(2) -0.0693(3) 0.0498(9) Uani 1 1 d . . . . .
C20 C -0.1112(3) 0.6000(3) -0.0222(3) 0.0545(10) Uani 1 1 d . . . . .
H20 H -0.0801 0.5559 0.0122 0.065 Uiso 1 1 calc R U . . .
C21 C -0.1984(3) 0.6001(3) -0.0254(3) 0.0531(10) Uani 1 1 d . . . . .
H21 H -0.2260 0.5556 0.0074 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0254(2) 0.6654(3) -0.0693(3) 0.0488(9) Uani 1 1 d . . . . .
C23 C 0.0735(3) 0.6975(3) -0.1375(3) 0.0630(12) Uani 1 1 d . . . . .
H23 H 0.0456 0.7184 -0.1849 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1611(3) 0.6993(3) -0.1368(3) 0.0576(11) Uani 1 1 d . . . . .
H24 H 0.1919 0.7210 -0.1845 0.069 Uiso 0.5 1 calc R U P D 5
C25 C 0.2059(2) 0.6710(3) -0.0704(2) 0.0482(9) Uani 1 1 d . . . . .
C26 C 0.1564(3) 0.6399(3) -0.0006(2) 0.0515(9) Uani 1 1 d . . . . .
H26 H 0.1842 0.6200 0.0470 0.062 Uiso 0.85 1 calc R U P F 6
C27 C 0.0693(3) 0.6381(3) -0.0007(3) 0.0504(9) Uani 1 1 d . . . . .
H27 H 0.0380 0.6177 0.0471 0.061 Uiso 0.65 1 calc R U P E 4
C28 C 0.2999(2) 0.6724(2) -0.0698(2) 0.0435(8) Uani 1 1 d . . . . .
C29 C 0.3460(2) 0.7315(2) -0.1206(2) 0.0477(9) Uani 1 1 d . . . . .
H29 H 0.3166 0.7745 -0.1574 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4324(3) 0.7281(2) -0.1180(2) 0.0474(9) Uani 1 1 d . . . . .
H30 H 0.4617 0.7694 -0.1535 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4353(2) 0.6133(2) -0.0178(2) 0.0428(8) Uani 1 1 d . . . . .
H31 H 0.4666 0.5720 0.0190 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6267(3) 0.5825(3) 0.1778(2) 0.0564(11) Uani 1 1 d . . . . .
C34 C 0.6171(7) 0.6162(6) 0.2405(6) 0.043(2) Uani 0.5 1 d . . P G 1
H34 H 0.6211 0.6753 0.2343 0.051 Uiso 0.5 1 calc R U P G 1
C34' C 0.6561(6) 0.6273(7) 0.2395(6) 0.042(2) Uani 0.5 1 d . . P G 2
H34' H 0.6644 0.6858 0.2279 0.050 Uiso 0.5 1 calc R U P G 2
C35 C 0.6012(8) 0.5702(5) 0.3162(4) 0.058(2) Uani 0.5 1 d . . P G 1
H35 H 0.6020 0.5971 0.3599 0.070 Uiso 0.5 1 calc R U P G 1
C35' C 0.6699(6) 0.5779(5) 0.3128(4) 0.0420(16) Uani 0.5 1 d . . P G 2
H35' H 0.6808 0.6050 0.3541 0.050 Uiso 0.5 1 calc R U P G 2
C36 C 0.5839(6) 0.4834(5) 0.3293(4) 0.0474(18) Uani 0.5 1 d . . P G 1
C36' C 0.6684(6) 0.4904(5) 0.3288(4) 0.053(2) Uani 0.5 1 d . . P G 2
C37 C 0.5857(7) 0.4467(5) 0.2628(5) 0.051(2) Uani 0.5 1 d . . P G 1
H37 H 0.5767 0.3886 0.2694 0.061 Uiso 0.5 1 calc R U P G 1
C37' C 0.6475(8) 0.4517(5) 0.2679(5) 0.055(2) Uani 0.5 1 d . . P G 2
H37' H 0.6426 0.3926 0.2777 0.067 Uiso 0.5 1 calc R U P G 2
C38 C 0.5998(9) 0.4913(10) 0.1896(10) 0.046(3) Uani 0.5 1 d . . P G 1
H38 H 0.5934 0.4669 0.1454 0.056 Uiso 0.5 1 calc R U P G 1
C38' C 0.6335(10) 0.5014(11) 0.1917(10) 0.052(4) Uani 0.5 1 d . . P G 2
H38' H 0.6291 0.4731 0.1496 0.062 Uiso 0.5 1 calc R U P G 2
C39 C 0.5628(6) 0.4386(5) 0.4099(4) 0.0490(18) Uani 0.5 1 d . . P G 1
C39' C 0.6906(6) 0.4414(5) 0.4065(4) 0.0474(18) Uani 0.5 1 d . . P G 2
C40 C 0.5870(7) 0.4640(5) 0.4756(4) 0.057(2) Uani 0.5 1 d . . P G 1
H40 H 0.6227 0.5089 0.4681 0.069 Uiso 0.5 1 calc R U P G 1
C40' C 0.6724(5) 0.4730(5) 0.4742(4) 0.0476(18) Uani 0.5 1 d . . P G 2
H40' H 0.6415 0.5275 0.4709 0.057 Uiso 0.5 1 calc R U P G 2
C41 C 0.5615(6) 0.4269(5) 0.5533(4) 0.051(2) Uani 0.5 1 d . . P G 1
C41' C 0.6968(5) 0.4292(5) 0.5474(4) 0.0443(17) Uani 0.5 1 d . . P G 2
C42 C 0.5125(5) 0.3574(5) 0.5629(4) 0.0453(17) Uani 0.5 1 d . . P G 1
H42 H 0.4944 0.3299 0.6140 0.054 Uiso 0.5 1 calc R U P G 1
C42' C 0.7424(6) 0.3471(5) 0.5516(4) 0.0470(18) Uani 0.5 1 d . . P G 2
H42' H 0.7597 0.3148 0.6006 0.056 Uiso 0.5 1 calc R U P G 2
C43 C 0.4912(5) 0.3301(5) 0.4992(4) 0.0469(17) Uani 0.5 1 d . . P G 1
C43' C 0.7605(5) 0.3161(4) 0.4852(4) 0.0450(17) Uani 0.5 1 d . . P G 2
C44 C 0.5141(5) 0.3689(4) 0.4214(4) 0.0441(17) Uani 0.5 1 d . . P G 1
H44 H 0.4972 0.3485 0.3780 0.053 Uiso 0.5 1 calc R U P G 1
C44' C 0.7365(6) 0.3587(5) 0.4117(4) 0.0481(18) Uani 0.5 1 d . . P G 2
H44' H 0.7499 0.3340 0.3665 0.058 Uiso 0.5 1 calc R U P G 2
C45 C 0.5798(6) 0.4623(5) 0.6209(4) 0.052(2) Uani 0.5 1 d . . P G 1
C45' C 0.6812(6) 0.4707(5) 0.6173(4) 0.0478(18) Uani 0.5 1 d . . P G 2
C46 C 0.5972(9) 0.5468(7) 0.6094(6) 0.088(3) Uani 0.5 1 d . U P G 1
H46 H 0.6020 0.5786 0.5574 0.105 Uiso 0.5 1 calc R U P G 1
C46' C 0.6921(6) 0.5547(5) 0.6108(4) 0.0496(18) Uani 0.5 1 d . . P G 2
H46' H 0.7108 0.5862 0.5615 0.059 Uiso 0.5 1 calc R U P G 2
C47 C 0.6076(10) 0.5860(7) 0.6727(6) 0.085(3) Uani 0.5 1 d . U P G 1
H47 H 0.6132 0.6450 0.6641 0.102 Uiso 0.5 1 calc R U P G 1
C47' C 0.6764(6) 0.5948(5) 0.6751(4) 0.0444(17) Uani 0.5 1 d . . P G 2
H47' H 0.6832 0.6534 0.6692 0.053 Uiso 0.5 1 calc R U P G 2
C48 C 0.6098(8) 0.5376(7) 0.7471(6) 0.048(2) Uani 0.5 1 d . . P G 1
C48' C 0.6510(7) 0.5498(7) 0.7472(6) 0.046(2) Uani 0.5 1 d . . P G 2
C49 C 0.5905(8) 0.4558(7) 0.7597(6) 0.059(3) Uani 0.5 1 d . . P G 1
H49 H 0.5847 0.4249 0.8120 0.070 Uiso 0.5 1 calc R U P G 1
C49' C 0.6386(7) 0.4656(7) 0.7557(5) 0.050(2) Uani 0.5 1 d . . P G 2
H49' H 0.6195 0.4350 0.8054 0.060 Uiso 0.5 1 calc R U P G 2
C50 C 0.5789(7) 0.4156(5) 0.6960(5) 0.061(2) Uani 0.5 1 d . . P G 1
H50 H 0.5707 0.3571 0.7054 0.073 Uiso 0.5 1 calc R U P G 1
C50' C 0.6544(7) 0.4241(5) 0.6898(4) 0.054(2) Uani 0.5 1 d . . P G 2
H50' H 0.6467 0.3658 0.6953 0.065 Uiso 0.5 1 calc R U P G 2
C51 C 0.6275(3) 0.5869(3) 0.8152(2) 0.0531(10) Uani 1 1 d . . . . .
C52 C 0.4851(5) 0.1875(5) 0.5131(4) 0.0454(17) Uani 0.5 1 d . . P G 1
C52' C 0.7565(5) 0.1689(4) 0.5013(4) 0.0418(16) Uani 0.5 1 d . . P G 2
C53 C 0.5114(5) 0.1410(4) 0.5859(4) 0.0422(16) Uani 0.5 1 d . . P G 1
H53 H 0.4985 0.1652 0.6315 0.051 Uiso 0.5 1 calc R U P G 1
C53' C 0.7340(6) 0.1294(5) 0.5740(4) 0.0478(18) Uani 0.5 1 d . . P G 2
H53' H 0.7502 0.1498 0.6177 0.057 Uiso 0.5 1 calc R U P G 2
C54 C 0.5547(5) 0.0623(4) 0.5928(4) 0.0439(17) Uani 0.5 1 d . . P G 1
C54' C 0.6872(5) 0.0589(5) 0.5872(4) 0.0453(17) Uani 0.5 1 d . . P G 2
C55 C 0.5737(6) 0.0276(4) 0.5242(4) 0.0443(17) Uani 0.5 1 d . . P G 1
H55 H 0.6061 -0.0263 0.5278 0.053 Uiso 0.5 1 calc R U P G 1
C55' C 0.6667(6) 0.0286(5) 0.5211(4) 0.0468(18) Uani 0.5 1 d . . P G 2
H55' H 0.6343 -0.0187 0.5287 0.056 Uiso 0.5 1 calc R U P G 2
C56 C 0.5459(6) 0.0709(5) 0.4502(4) 0.0476(18) Uani 0.5 1 d . . P G 1
C56' C 0.6924(6) 0.0658(4) 0.4458(4) 0.0450(17) Uani 0.5 1 d . . P G 2
C57 C 0.5024(5) 0.1511(4) 0.4447(4) 0.0420(16) Uani 0.5 1 d . . P G 1
H57 H 0.4842 0.1817 0.3954 0.050 Uiso 0.5 1 calc R U P G 1
C57' C 0.7399(6) 0.1376(4) 0.4340(4) 0.0457(17) Uani 0.5 1 d . . P G 2
H57' H 0.7597 0.1636 0.3829 0.055 Uiso 0.5 1 calc R U P G 2
C58 C 0.5635(5) 0.0315(4) 0.3809(4) 0.0439(17) Uani 0.5 1 d . . P G 1
C58' C 0.6752(6) 0.0301(5) 0.3772(4) 0.0480(18) Uani 0.5 1 d . . P G 2
C59 C 0.5612(6) -0.0594(5) 0.3887(4) 0.057(2) Uani 0.5 1 d . . P G 1
H59 H 0.5498 -0.0931 0.4390 0.068 Uiso 0.5 1 calc R U P G 1
C59' C 0.6867(6) -0.0595(5) 0.3835(4) 0.0506(19) Uani 0.5 1 d . . P G 2
H59' H 0.7057 -0.0948 0.4306 0.061 Uiso 0.5 1 calc R U P G 2
C60 C 0.5750(6) -0.0961(5) 0.3252(5) 0.056(2) Uani 0.5 1 d . . P G 1
H60 H 0.5735 -0.1556 0.3316 0.067 Uiso 0.5 1 calc R U P G 1
C60' C 0.6704(6) -0.0951(5) 0.3214(4) 0.0483(18) Uani 0.5 1 d . . P G 2
H60' H 0.6753 -0.1550 0.3269 0.058 Uiso 0.5 1 calc R U P G 2
C61 C 0.5914(6) -0.0489(5) 0.2505(4) 0.0403(16) Uani 0.5 1 d . . P G 1
C61' C 0.6467(6) -0.0441(5) 0.2507(4) 0.0411(17) Uani 0.5 1 d . . P G 2
C62 C 0.5912(7) 0.0373(7) 0.2419(6) 0.047(2) Uani 0.5 1 d . . P G 1
H62 H 0.5988 0.0707 0.1908 0.057 Uiso 0.5 1 calc R U P G 1
C62' C 0.6347(7) 0.0428(6) 0.2442(5) 0.039(2) Uani 0.5 1 d . . P G 2
H62' H 0.6144 0.0776 0.1973 0.047 Uiso 0.5 1 calc R U P G 2
C63 C 0.5802(7) 0.0761(5) 0.3056(4) 0.053(2) Uani 0.5 1 d . . P G 1
H63 H 0.5841 0.1353 0.2979 0.063 Uiso 0.5 1 calc R U P G 1
C63' C 0.6521(6) 0.0791(5) 0.3054(4) 0.0476(18) Uani 0.5 1 d . . P G 2
H63' H 0.6482 0.1391 0.2985 0.057 Uiso 0.5 1 calc R U P G 2
C64 C 0.6194(3) -0.0894(2) 0.1820(2) 0.0529(10) Uani 1 1 d . . . . .
C65 C 0.5775(5) 0.0100(4) 0.6698(4) 0.0397(15) Uani 0.5 1 d . . P G 1
C65' C 0.6647(6) 0.0124(5) 0.6676(4) 0.0471(18) Uani 0.5 1 d . . P G 2
C66 C 0.5877(7) 0.0496(5) 0.7341(4) 0.0486(19) Uani 0.5 1 d . . P G 1
H66 H 0.5832 0.1096 0.7273 0.058 Uiso 0.5 1 calc R U P G 1
C66' C 0.6561(7) 0.0528(5) 0.7312(4) 0.0497(19) Uani 0.5 1 d . . P G 2
H66' H 0.6609 0.1120 0.7225 0.060 Uiso 0.5 1 calc R U P G 2
C67 C 0.6044(8) -0.0012(8) 0.8077(7) 0.043(2) Uani 0.5 1 d . . P G 1
H67 H 0.6046 0.0260 0.8513 0.051 Uiso 0.5 1 calc R U P G 1
C67' C 0.6406(9) 0.0090(9) 0.8079(8) 0.052(3) Uani 0.5 1 d . . P G 2
H67' H 0.6431 0.0354 0.8517 0.062 Uiso 0.5 1 calc R U P G 2
C68 C 0.6195(3) -0.0827(3) 0.8193(2) 0.0582(11) Uani 1 1 d . . . . .
C69 C 0.5990(6) -0.1276(7) 0.7577(6) 0.041(2) Uani 0.5 1 d . . P G 1
H69 H 0.5958 -0.1871 0.7685 0.050 Uiso 0.5 1 calc R U P G 1
C69' C 0.6405(7) -0.1199(6) 0.7560(6) 0.043(2) Uani 0.5 1 d . . P G 2
H69' H 0.6436 -0.1799 0.7636 0.052 Uiso 0.5 1 calc R U P G 2
C70 C 0.5843(6) -0.0786(5) 0.6830(4) 0.0488(19) Uani 0.5 1 d . . P G 1
H70 H 0.5790 -0.1062 0.6405 0.059 Uiso 0.5 1 calc R U P G 1
C70' C 0.6575(6) -0.0752(4) 0.6816(4) 0.0442(17) Uani 0.5 1 d . . P G 2
H70' H 0.6645 -0.1042 0.6387 0.053 Uiso 0.5 1 calc R U P G 2
C71 C 0.6277(2) 0.6337(2) 0.0960(2) 0.0377(7) Uani 1 1 d . . . . .
C72 C 0.6194(2) -0.1346(2) 0.9007(2) 0.0380(7) Uani 1 1 d . . . . .
C74 C 0.3483(2) 0.6119(2) -0.0168(2) 0.0445(8) Uani 1 1 d . . . . .
H74 H 0.3206 0.5702 0.0197 0.053 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 O1 2.025(3) 1_546 ?
Co1 O6 2.039(2) . ?
Co1 N2 2.132(3) 1_455 ?
Co1 N1 2.150(3) . ?
Co1 O4 2.181(2) 1_556 ?
Co1 O3 2.183(3) 1_556 ?
Co1 C64 2.486(4) 1_556 ?
Co2 O5 2.018(3) 1_564 ?
Co2 O2 2.035(2) . ?
Co2 N3 2.149(3) . ?
Co2 N4 2.154(3) 1_655 ?
Co2 O8 2.174(3) 1_554 ?
Co2 O7 2.193(3) 1_554 ?
Co2 C51 2.508(4) 1_554 ?
F1 C10 1.387(7) . ?
F1A C7 1.349(9) . ?
F1B C8 1.396(17) . ?
F2 C24 1.400(6) . ?
F2A C27 1.373(10) . ?
F2B C26 1.40(2) . ?
O1 C71 1.249(4) . ?
O1 Co1 2.025(3) 1_564 ?
O2 C71 1.251(4) . ?
O3 C64 1.238(4) . ?
O3 Co1 2.183(3) 1_554 ?
O4 C64 1.252(5) . ?
O4 Co1 2.181(2) 1_554 ?
O5 C72 1.243(4) . ?
O5 Co2 2.018(3) 1_546 ?
O6 C72 1.270(4) . ?
O7 C51 1.255(5) . ?
O7 Co2 2.193(3) 1_556 ?
O8 C51 1.254(5) . ?
O8 Co2 2.174(3) 1_556 ?
O9 C52 1.343(9) . ?
O9 C43 1.396(8) . ?
O9' C52' 1.389(8) . ?
O9' C43' 1.410(9) . ?
N1 C5 1.330(5) . ?
N1 C1 1.335(5) . ?
N2 C14 1.330(5) . ?
N2 C15 1.344(5) . ?
N2 Co1 2.132(3) 1_655 ?
N3 C30 1.337(5) . ?
N3 C31 1.341(5) . ?
N4 C17 1.328(5) . ?
N4 C21 1.333(5) . ?
N4 Co2 2.154(3) 1_455 ?
C1 C2 1.385(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(6) . ?
C3 C6 1.490(5) . ?
C4 C5 1.401(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.380(6) . ?
C6 C11 1.394(6) . ?
C7 C8 1.369(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(6) . ?
C9 C12 1.485(5) . ?
C10 C11 1.369(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.390(5) . ?
C12 C16 1.390(6) . ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(6) . ?
C19 C22 1.469(5) . ?
C20 C21 1.374(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.395(6) . ?
C22 C27 1.398(6) . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.423(6) . ?
C25 C28 1.480(5) . ?
C26 C27 1.372(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.393(5) . ?
C28 C74 1.403(5) . ?
C29 C30 1.356(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C74 1.367(5) . ?
C31 H31 0.9500 . ?
C33 C38' 1.280(17) . ?
C33 C34 1.304(11) . ?
C33 C71 1.498(5) . ?
C33 C34' 1.537(11) . ?
C33 C38 1.553(13) . ?
C34 C35 1.398(13) . ?
C34 H34 0.9500 . ?
C34' C35' 1.384(13) . ?
C34' H34' 0.9500 . ?
C35 C36 1.433(10) . ?
C35 H35 0.9500 . ?
C35' C36' 1.390(11) . ?
C35' H35' 0.9500 . ?
C36 C37 1.399(11) . ?
C36 C39 1.475(10) . ?
C36' C37' 1.411(11) . ?
C36' C39' 1.472(10) . ?
C37 C38 1.349(19) . ?
C37 H37 0.9500 . ?
C37' C38' 1.427(19) . ?
C37' H37' 0.9500 . ?
C38 H38 0.9500 . ?
C38' H38' 0.9500 . ?
C39 C40 1.385(11) . ?
C39 C44 1.409(10) . ?
C39' C40' 1.371(11) . ?
C39' C44' 1.433(11) . ?
C40 C41 1.411(11) . ?
C40 H40 0.9500 . ?
C40' C41' 1.390(10) . ?
C40' H40' 0.9500 . ?
C41 C42 1.411(11) . ?
C41 C45 1.470(10) . ?
C41' C42' 1.424(11) . ?
C41' C45' 1.493(10) . ?
C42 C43 1.351(10) . ?
C42 H42 0.9500 . ?
C42' C43' 1.346(10) . ?
C42' H42' 0.9500 . ?
C43 C44 1.411(10) . ?
C43' C44' 1.387(10) . ?
C44 H44 0.9500 . ?
C44' H44' 0.9500 . ?
C45 C50 1.373(11) . ?
C45 C46 1.398(12) . ?
C45' C46' 1.373(11) . ?
C45' C50' 1.395(11) . ?
C46 C47 1.404(14) . ?
C46 H46 0.9500 . ?
C46' C47' 1.393(11) . ?
C46' H46' 0.9500 . ?
C47 C48 1.375(15) . ?
C47 H47 0.9500 . ?
C47' C48' 1.373(13) . ?
C47' H47' 0.9500 . ?
C48 C49 1.365(14) . ?
C48 C51 1.611(10) . ?
C48' C49' 1.376(14) . ?
C48' C51 1.433(12) . ?
C49 C50 1.426(13) . ?
C49 H49 0.9500 . ?
C49' C50' 1.432(13) . ?
C49' H49' 0.9500 . ?
C50 H50 0.9500 . ?
C50' H50' 0.9500 . ?
C51 Co2 2.508(4) 1_556 ?
C52 C53 1.407(10) . ?
C52 C57 1.423(10) . ?
C52' C53' 1.339(10) . ?
C52' C57' 1.419(10) . ?
C53 C54 1.361(10) . ?
C53 H53 0.9500 . ?
C53' C54' 1.401(11) . ?
C53' H53' 0.9500 . ?
C54 C55 1.413(10) . ?
C54 C65 1.484(9) . ?
C54' C55' 1.411(10) . ?
C54' C65' 1.487(10) . ?
C55 C56 1.415(10) . ?
C55 H55 0.9500 . ?
C55' C56' 1.377(10) . ?
C55' H55' 0.9500 . ?
C56 C57 1.384(11) . ?
C56 C58 1.465(10) . ?
C56' C57' 1.426(10) . ?
C56' C58' 1.482(10) . ?
C57 H57 0.9500 . ?
C57' H57' 0.9500 . ?
C58 C63 1.386(10) . ?
C58 C59 1.455(11) . ?
C58' C63' 1.392(10) . ?
C58' C59' 1.424(10) . ?
C59 C60 1.346(11) . ?
C59 C53 1.809(11) 2_656 ?
C59 C54 1.825(13) 2_656 ?
C59 H59 0.9500 . ?
C59' C60' 1.376(10) . ?
C59' H59' 0.9500 . ?
C60 C61 1.392(11) . ?
C60 H60 0.9500 . ?
C60' C61' 1.391(10) . ?
C60' H60' 0.9500 . ?
C61 C62 1.374(13) . ?
C61 C64 1.483(8) . ?
C61' C62' 1.381(12) . ?
C61' C64 1.631(8) . ?
C62 C63 1.367(13) . ?
C62 H62 0.9500 . ?
C62' C63' 1.374(12) . ?
C62' H62' 0.9500 . ?
C63 H63 0.9500 . ?
C63' H63' 0.9500 . ?
C64 Co1 2.486(4) 1_554 ?
C65 C70 1.400(10) . ?
C65 C66 1.424(10) . ?
C65' C66' 1.385(11) . ?
C65' C70' 1.407(10) . ?
C66 C67 1.404(15) . ?
C66 H66 0.9500 . ?
C66' C67' 1.399(15) . ?
C66' H66' 0.9500 . ?
C67 C68 1.291(13) . ?
C67 H67 0.9500 . ?
C67' C68 1.529(13) . ?
C67' H67' 0.9500 . ?
C68 C69' 1.357(11) . ?
C68 C69 1.483(11) . ?
C68 C72 1.497(5) . ?
C69 C70 1.404(12) . ?
C69 H69 0.9500 . ?
C69' C70' 1.374(12) . ?
C69' H69' 0.9500 . ?
C70 H70 0.9500 . ?
C70' H70' 0.9500 . ?
C74 H74 0.9500 . ?

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
O1 Co1 O6 118.05(10) 1_546 . ?
O1 Co1 N2 91.34(11) 1_546 1_455 ?
O6 Co1 N2 91.46(10) . 1_455 ?
O1 Co1 N1 87.21(12) 1_546 . ?
O6 Co1 N1 87.56(11) . . ?
N2 Co1 N1 177.61(12) 1_455 . ?
O1 Co1 O4 90.22(10) 1_546 1_556 ?
O6 Co1 O4 151.55(10) . 1_556 ?
N2 Co1 O4 90.92(11) 1_455 1_556 ?
N1 Co1 O4 90.97(11) . 1_556 ?
O1 Co1 O3 150.06(10) 1_546 1_556 ?
O6 Co1 O3 91.47(10) . 1_556 ?
N2 Co1 O3 92.90(12) 1_455 1_556 ?
N1 Co1 O3 89.30(12) . 1_556 ?
O4 Co1 O3 60.10(9) 1_556 1_556 ?
O1 Co1 C64 120.32(11) 1_546 1_556 ?
O6 Co1 C64 121.31(12) . 1_556 ?
N2 Co1 C64 92.78(14) 1_455 1_556 ?
N1 Co1 C64 89.58(14) . 1_556 ?
O4 Co1 C64 30.24(11) 1_556 1_556 ?
O3 Co1 C64 29.87(11) 1_556 1_556 ?
O5 Co2 O2 118.13(10) 1_564 . ?
O5 Co2 N3 87.09(11) 1_564 . ?
O2 Co2 N3 89.22(10) . . ?
O5 Co2 N4 91.21(12) 1_564 1_655 ?
O2 Co2 N4 90.28(11) . 1_655 ?
N3 Co2 N4 177.76(13) . 1_655 ?
O5 Co2 O8 90.63(10) 1_564 1_554 ?
O2 Co2 O8 151.23(11) . 1_554 ?
N3 Co2 O8 91.80(12) . 1_554 ?
N4 Co2 O8 89.69(12) 1_655 1_554 ?
O5 Co2 O7 150.24(10) 1_564 1_554 ?
O2 Co2 O7 91.27(10) . 1_554 ?
N3 Co2 O7 88.90(11) . 1_554 ?
N4 Co2 O7 93.30(13) 1_655 1_554 ?
O8 Co2 O7 60.02(10) 1_554 1_554 ?
O5 Co2 C51 120.48(12) 1_564 1_554 ?
O2 Co2 C51 121.28(12) . 1_554 ?
N3 Co2 C51 90.25(13) . 1_554 ?
N4 Co2 C51 91.88(14) 1_655 1_554 ?
O8 Co2 C51 30.00(12) 1_554 1_554 ?
O7 Co2 C51 30.02(11) 1_554 1_554 ?
C71 O1 Co1 158.6(3) . 1_564 ?
C71 O2 Co2 120.2(2) . . ?
C64 O3 Co1 88.7(2) . 1_554 ?
C64 O4 Co1 88.4(2) . 1_554 ?
C72 O5 Co2 161.9(3) . 1_546 ?
C72 O6 Co1 119.9(2) . . ?
C51 O7 Co2 89.0(2) . 1_556 ?
C51 O8 Co2 89.9(2) . 1_556 ?
C52 O9 C43 113.1(6) . . ?
C52' O9' C43' 114.2(6) . . ?
C5 N1 C1 117.1(3) . . ?
C5 N1 Co1 120.9(3) . . ?
C1 N1 Co1 121.9(2) . . ?
C14 N2 C15 116.9(3) . . ?
C14 N2 Co1 121.8(2) . 1_655 ?
C15 N2 Co1 121.2(3) . 1_655 ?
C30 N3 C31 116.9(3) . . ?
C30 N3 Co2 121.9(2) . . ?
C31 N3 Co2 121.1(2) . . ?
C17 N4 C21 116.8(3) . . ?
C17 N4 Co2 120.5(3) . 1_455 ?
C21 N4 Co2 122.6(3) . 1_455 ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 117.8(4) . . ?
C2 C3 C6 122.7(4) . . ?
C4 C3 C6 119.5(4) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C11 117.3(4) . . ?
C7 C6 C3 121.6(4) . . ?
C11 C6 C3 121.1(4) . . ?
F1A C7 C8 118.2(5) . . ?
F1A C7 C6 120.2(5) . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 122.3(4) . . ?
C7 C8 F1B 112.6(9) . . ?
C9 C8 F1B 124.6(9) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 115.4(4) . . ?
C8 C9 C12 122.1(4) . . ?
C10 C9 C12 122.5(4) . . ?
C11 C10 F1 116.8(4) . . ?
C11 C10 C9 122.4(4) . . ?
F1 C10 C9 120.7(4) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C6 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C13 C12 C16 116.7(3) . . ?
C13 C12 C9 120.9(3) . . ?
C16 C12 C9 122.4(3) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N2 C14 C13 123.5(3) . . ?
N2 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
N2 C15 C16 123.1(4) . . ?
N2 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C12 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C12 C16 H16 120.1 . . ?
N4 C17 C18 123.8(4) . . ?
N4 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 116.1(4) . . ?
C18 C19 C22 121.8(4) . . ?
C20 C19 C22 122.1(4) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N4 C21 C20 123.2(4) . . ?
N4 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C23 C22 C27 117.2(4) . . ?
C23 C22 C19 121.2(4) . . ?
C27 C22 C19 121.6(4) . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 123.0(4) . . ?
C25 C24 F2 120.9(4) . . ?
C23 C24 F2 115.8(4) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 116.1(4) . . ?
C24 C25 C28 123.0(4) . . ?
C26 C25 C28 120.9(4) . . ?
C27 C26 F2B 111.0(10) . . ?
C27 C26 C25 121.3(4) . . ?
F2B C26 C25 126.3(10) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 F2A 117.7(5) . . ?
C26 C27 C22 121.6(4) . . ?
F2A C27 C22 120.7(5) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C29 C28 C74 115.9(3) . . ?
C29 C28 C25 123.5(3) . . ?
C74 C28 C25 120.6(3) . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N3 C30 C29 123.6(3) . . ?
N3 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N3 C31 C74 123.2(3) . . ?
N3 C31 H31 118.4 . . ?
C74 C31 H31 118.4 . . ?
C38' C33 C71 122.3(8) . . ?
C34 C33 C71 123.4(6) . . ?
C38' C33 C34' 118.2(9) . . ?
C71 C33 C34' 114.6(5) . . ?
C34 C33 C38 115.0(8) . . ?
C71 C33 C38 117.2(7) . . ?
C33 C34 C35 123.7(8) . . ?
C33 C34 H34 118.1 . . ?
C35 C34 H34 118.1 . . ?
C35' C34' C33 116.4(8) . . ?
C35' C34' H34' 121.8 . . ?
C33 C34' H34' 121.8 . . ?
C34 C35 C36 121.4(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C34' C35' C36' 123.0(8) . . ?
C34' C35' H35' 118.5 . . ?
C36' C35' H35' 118.5 . . ?
C37 C36 C35 116.7(7) . . ?
C37 C36 C39 123.7(7) . . ?
C35 C36 C39 119.6(7) . . ?
C35' C36' C37' 117.7(7) . . ?
C35' C36' C39' 119.8(7) . . ?
C37' C36' C39' 122.4(7) . . ?
C38 C37 C36 122.0(9) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C36' C37' C38' 120.1(9) . . ?
C36' C37' H37' 120.0 . . ?
C38' C37' H37' 120.0 . . ?
C37 C38 C33 119.9(11) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C33 C38' C37' 122.8(12) . . ?
C33 C38' H38' 118.6 . . ?
C37' C38' H38' 118.6 . . ?
C40 C39 C44 118.1(7) . . ?
C40 C39 C36 122.4(7) . . ?
C44 C39 C36 119.5(7) . . ?
C40' C39' C44' 118.2(7) . . ?
C40' C39' C36' 122.7(7) . . ?
C44' C39' C36' 119.0(7) . . ?
C39 C40 C41 123.5(8) . . ?
C39 C40 H40 118.3 . . ?
C41 C40 H40 118.3 . . ?
C39' C40' C41' 123.3(7) . . ?
C39' C40' H40' 118.3 . . ?
C41' C40' H40' 118.3 . . ?
C42 C41 C40 117.0(7) . . ?
C42 C41 C45 121.2(7) . . ?
C40 C41 C45 121.7(7) . . ?
C40' C41' C42' 117.8(7) . . ?
C40' C41' C45' 120.2(7) . . ?
C42' C41' C45' 121.9(7) . . ?
C43 C42 C41 120.0(7) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43' C42' C41' 119.0(7) . . ?
C43' C42' H42' 120.5 . . ?
C41' C42' H42' 120.5 . . ?
C42 C43 O9 121.5(7) . . ?
C42 C43 C44 123.2(7) . . ?
O9 C43 C44 115.2(6) . . ?
C42' C43' C44' 124.0(7) . . ?
C42' C43' O9' 119.2(6) . . ?
C44' C43' O9' 116.7(7) . . ?
C39 C44 C43 118.2(7) . . ?
C39 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C43' C44' C39' 117.7(7) . . ?
C43' C44' H44' 121.2 . . ?
C39' C44' H44' 121.2 . . ?
C50 C45 C46 118.4(8) . . ?
C50 C45 C41 122.2(7) . . ?
C46 C45 C41 119.4(7) . . ?
C46' C45' C50' 119.6(7) . . ?
C46' C45' C41' 120.5(7) . . ?
C50' C45' C41' 119.9(7) . . ?
C45 C46 C47 121.7(9) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C45' C46' C47' 121.3(7) . . ?
C45' C46' H46' 119.4 . . ?
C47' C46' H46' 119.4 . . ?
C48 C47 C46 119.0(10) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C48' C47' C46' 120.0(8) . . ?
C48' C47' H47' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C49 C48 C47 119.6(10) . . ?
C49 C48 C51 124.8(8) . . ?
C47 C48 C51 115.5(8) . . ?
C47' C48' C49' 120.3(10) . . ?
C47' C48' C51 123.8(9) . . ?
C49' C48' C51 115.6(9) . . ?
C48 C49 C50 121.4(9) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C48' C49' C50' 120.0(9) . . ?
C48' C49' H49' 120.0 . . ?
C50' C49' H49' 120.0 . . ?
C45 C50 C49 119.3(8) . . ?
C45 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C45' C50' C49' 118.9(7) . . ?
C45' C50' H50' 120.6 . . ?
C49' C50' H50' 120.6 . . ?
O8 C51 O7 121.0(4) . . ?
O8 C51 C48' 114.3(5) . . ?
O7 C51 C48' 123.5(5) . . ?
O8 C51 C48 121.7(5) . . ?
O7 C51 C48 115.6(5) . . ?
O8 C51 Co2 60.1(2) . 1_556 ?
O7 C51 Co2 60.9(2) . 1_556 ?
C48' C51 Co2 168.2(5) . 1_556 ?
C48 C51 Co2 166.0(5) . 1_556 ?
O9 C52 C53 122.0(6) . . ?
O9 C52 C57 118.3(6) . . ?
C53 C52 C57 119.6(7) . . ?
C53' C52' O9' 121.1(6) . . ?
C53' C52' C57' 121.7(7) . . ?
O9' C52' C57' 116.6(6) . . ?
C54 C53 C52 121.7(7) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C52' C53' C54' 121.5(7) . . ?
C52' C53' H53' 119.2 . . ?
C54' C53' H53' 119.2 . . ?
C53 C54 C55 118.3(6) . . ?
C53 C54 C65 122.4(6) . . ?
C55 C54 C65 119.2(6) . . ?
C53' C54' C55' 117.8(6) . . ?
C53' C54' C65' 122.2(6) . . ?
C55' C54' C65' 119.9(7) . . ?
C54 C55 C56 121.8(7) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C56' C55' C54' 121.8(7) . . ?
C56' C55' H55' 119.1 . . ?
C54' C55' H55' 119.1 . . ?
C57 C56 C55 118.7(7) . . ?
C57 C56 C58 120.8(6) . . ?
C55 C56 C58 120.4(7) . . ?
C55' C56' C57' 119.3(7) . . ?
C55' C56' C58' 121.3(7) . . ?
C57' C56' C58' 119.3(6) . . ?
C56 C57 C52 119.8(7) . . ?
C56 C57 H57 120.1 . . ?
C52 C57 H57 120.1 . . ?
C52' C57' C56' 117.7(6) . . ?
C52' C57' H57' 121.2 . . ?
C56' C57' H57' 121.2 . . ?
C63 C58 C59 116.2(7) . . ?
C63 C58 C56 124.0(7) . . ?
C59 C58 C56 119.8(6) . . ?
C63' C58' C59' 117.6(7) . . ?
C63' C58' C56' 123.9(7) . . ?
C59' C58' C56' 118.4(6) . . ?
C60 C59 C58 120.5(7) . . ?
C60 C59 C53 79.4(6) . 2_656 ?
C58 C59 C53 141.8(8) . 2_656 ?
C60 C59 C54 100.6(7) . 2_656 ?
C58 C59 C54 98.2(7) . 2_656 ?
C53 C59 C54 44.0(4) 2_656 2_656 ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C53 C59 H59 52.6 2_656 . ?
C54 C59 H59 70.8 2_656 . ?
C60' C59' C58' 120.1(7) . . ?
C60' C59' H59' 119.9 . . ?
C58' C59' H59' 119.9 . . ?
C59 C60 C61 121.5(7) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C59' C60' C61' 120.5(7) . . ?
C59' C60' H60' 119.7 . . ?
C61' C60' H60' 119.7 . . ?
C62 C61 C60 118.6(8) . . ?
C62 C61 C64 118.8(7) . . ?
C60 C61 C64 122.2(6) . . ?
C62' C61' C60' 119.7(7) . . ?
C62' C61' C64 121.1(7) . . ?
C60' C61' C64 118.4(6) . . ?
C63 C62 C61 121.2(9) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C63' C62' C61' 120.1(8) . . ?
C63' C62' H62' 120.0 . . ?
C61' C62' H62' 120.0 . . ?
C62 C63 C58 121.9(8) . . ?
C62 C63 H63 119.0 . . ?
C58 C63 H63 119.0 . . ?
C62' C63' C58' 121.6(7) . . ?
C62' C63' H63' 119.2 . . ?
C58' C63' H63' 119.2 . . ?
O3 C64 O4 122.7(3) . . ?
O3 C64 C61 120.1(4) . . ?
O4 C64 C61 115.0(4) . . ?
O3 C64 C61' 116.8(4) . . ?
O4 C64 C61' 117.8(4) . . ?
O3 C64 Co1 61.4(2) . 1_554 ?
O4 C64 Co1 61.32(19) . 1_554 ?
C61 C64 Co1 166.2(5) . 1_554 ?
C61' C64 Co1 161.2(4) . 1_554 ?
C70 C65 C66 118.2(6) . . ?
C70 C65 C54 121.6(6) . . ?
C66 C65 C54 120.1(6) . . ?
C66' C65' C70' 118.3(7) . . ?
C66' C65' C54' 120.9(7) . . ?
C70' C65' C54' 120.7(7) . . ?
C67 C66 C65 119.2(7) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C65' C66' C67' 121.8(8) . . ?
C65' C66' H66' 119.1 . . ?
C67' C66' H66' 119.1 . . ?
C68 C67 C66 123.6(9) . . ?
C68 C67 H67 118.2 . . ?
C66 C67 H67 118.2 . . ?
C66' C67' C68 118.1(9) . . ?
C66' C67' H67' 121.0 . . ?
C68 C67' H67' 121.0 . . ?
C67 C68 C69 118.7(7) . . ?
C67 C68 C72 121.0(6) . . ?
C69' C68 C72 120.6(5) . . ?
C69 C68 C72 115.0(5) . . ?
C69' C68 C67' 114.8(7) . . ?
C72 C68 C67' 117.9(6) . . ?
C70 C69 C68 117.3(8) . . ?
C70 C69 H69 121.3 . . ?
C68 C69 H69 121.3 . . ?
C68 C69' C70' 123.4(8) . . ?
C68 C69' H69' 118.3 . . ?
C70' C69' H69' 118.3 . . ?
C65 C70 C69 121.3(7) . . ?
C65 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C69' C70' C65' 121.4(7) . . ?
C69' C70' H70' 119.3 . . ?
C65' C70' H70' 119.3 . . ?
O1 C71 O2 125.0(3) . . ?
O1 C71 C33 116.9(3) . . ?
O2 C71 C33 118.0(3) . . ?
O5 C72 O6 124.3(3) . . ?
O5 C72 C68 117.9(3) . . ?
O6 C72 C68 117.7(3) . . ?
C31 C74 C28 119.9(3) . . ?
C31 C74 H74 120.0 . . ?
C28 C74 H74 120.0 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.6(6) . . . . ?
Co1 N1 C1 C2 177.0(3) . . . . ?
N1 C1 C2 C3 -1.5(7) . . . . ?
C1 C2 C3 C4 2.5(7) . . . . ?
C1 C2 C3 C6 -179.5(4) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C6 C3 C4 C5 179.3(4) . . . . ?
C1 N1 C5 C4 -0.7(7) . . . . ?
Co1 N1 C5 C4 -177.2(4) . . . . ?
C3 C4 C5 N1 1.7(8) . . . . ?
C2 C3 C6 C7 -35.2(6) . . . . ?
C4 C3 C6 C7 142.8(5) . . . . ?
C2 C3 C6 C11 144.5(5) . . . . ?
C4 C3 C6 C11 -37.5(6) . . . . ?
C11 C6 C7 F1A 179.6(6) . . . . ?
C3 C6 C7 F1A -0.7(8) . . . . ?
C11 C6 C7 C8 -0.6(6) . . . . ?
C3 C6 C7 C8 179.2(4) . . . . ?
F1A C7 C8 C9 -179.1(6) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C6 C7 C8 F1B 173.3(10) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
F1B C8 C9 C10 -172.7(11) . . . . ?
C7 C8 C9 C12 -179.0(4) . . . . ?
F1B C8 C9 C12 9.6(12) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C12 C9 C10 C11 179.0(5) . . . . ?
C8 C9 C10 F1 -175.5(6) . . . . ?
C12 C9 C10 F1 2.2(8) . . . . ?
F1 C10 C11 C6 176.0(6) . . . . ?
C9 C10 C11 C6 -0.9(9) . . . . ?
C7 C6 C11 C10 0.5(7) . . . . ?
C3 C6 C11 C10 -179.2(5) . . . . ?
C8 C9 C12 C13 26.9(6) . . . . ?
C10 C9 C12 C13 -150.7(4) . . . . ?
C8 C9 C12 C16 -154.2(4) . . . . ?
C10 C9 C12 C16 28.2(7) . . . . ?
C16 C12 C13 C14 0.9(6) . . . . ?
C9 C12 C13 C14 179.9(4) . . . . ?
C15 N2 C14 C13 0.0(6) . . . . ?
Co1 N2 C14 C13 177.9(3) 1_655 . . . ?
C12 C13 C14 N2 0.1(6) . . . . ?
C14 N2 C15 C16 -1.3(6) . . . . ?
Co1 N2 C15 C16 -179.2(4) 1_655 . . . ?
N2 C15 C16 C12 2.4(8) . . . . ?
C13 C12 C16 C15 -2.1(7) . . . . ?
C9 C12 C16 C15 179.0(4) . . . . ?
C21 N4 C17 C18 -0.1(8) . . . . ?
Co2 N4 C17 C18 175.8(4) 1_455 . . . ?
N4 C17 C18 C19 1.2(9) . . . . ?
C17 C18 C19 C20 -1.5(7) . . . . ?
C17 C18 C19 C22 177.7(5) . . . . ?
C18 C19 C20 C21 0.9(7) . . . . ?
C22 C19 C20 C21 -178.3(4) . . . . ?
C17 N4 C21 C20 -0.5(7) . . . . ?
Co2 N4 C21 C20 -176.4(3) 1_455 . . . ?
C19 C20 C21 N4 0.1(7) . . . . ?
C18 C19 C22 C23 -32.9(7) . . . . ?
C20 C19 C22 C23 146.3(5) . . . . ?
C18 C19 C22 C27 144.2(5) . . . . ?
C20 C19 C22 C27 -36.6(6) . . . . ?
C27 C22 C23 C24 2.0(7) . . . . ?
C19 C22 C23 C24 179.2(4) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C22 C23 C24 F2 173.2(5) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
F2 C24 C25 C26 -174.1(5) . . . . ?
C23 C24 C25 C28 179.6(4) . . . . ?
F2 C24 C25 C28 6.1(8) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C28 C25 C26 C27 -179.7(4) . . . . ?
C24 C25 C26 F2B -164.4(16) . . . . ?
C28 C25 C26 F2B 15.3(17) . . . . ?
C25 C26 C27 F2A 179.1(6) . . . . ?
F2B C26 C27 C22 167.9(14) . . . . ?
C25 C26 C27 C22 0.9(7) . . . . ?
C23 C22 C27 C26 -2.1(6) . . . . ?
C19 C22 C27 C26 -179.3(4) . . . . ?
C23 C22 C27 F2A 179.8(7) . . . . ?
C19 C22 C27 F2A 2.5(8) . . . . ?
C24 C25 C28 C29 29.1(6) . . . . ?
C26 C25 C28 C29 -150.7(4) . . . . ?
C24 C25 C28 C74 -150.4(4) . . . . ?
C26 C25 C28 C74 29.9(6) . . . . ?
C74 C28 C29 C30 0.8(6) . . . . ?
C25 C28 C29 C30 -178.6(4) . . . . ?
C31 N3 C30 C29 -1.1(6) . . . . ?
Co2 N3 C30 C29 176.1(3) . . . . ?
C28 C29 C30 N3 0.0(7) . . . . ?
C30 N3 C31 C74 1.4(6) . . . . ?
Co2 N3 C31 C74 -175.8(3) . . . . ?
C71 C33 C34 C35 168.5(8) . . . . ?
C38 C33 C34 C35 12.8(15) . . . . ?
C38' C33 C34' C35' -13.9(13) . . . . ?
C71 C33 C34' C35' -169.6(7) . . . . ?
C33 C34 C35 C36 -7.7(17) . . . . ?
C33 C34' C35' C36' 8.1(13) . . . . ?
C34 C35 C36 C37 1.5(15) . . . . ?
C34 C35 C36 C39 -176.6(10) . . . . ?
C34' C35' C36' C37' -3.4(15) . . . . ?
C34' C35' C36' C39' 175.1(9) . . . . ?
C35 C36 C37 C38 -2.4(16) . . . . ?
C39 C36 C37 C38 175.6(11) . . . . ?
C35' C36' C37' C38' 3.7(17) . . . . ?
C39' C36' C37' C38' -174.8(11) . . . . ?
C36 C37 C38 C33 8.2(19) . . . . ?
C34 C33 C38 C37 -13.2(16) . . . . ?
C71 C33 C38 C37 -170.5(10) . . . . ?
C71 C33 C38' C37' 168.9(10) . . . . ?
C34' C33 C38' C37' 15.2(18) . . . . ?
C36' C37' C38' C33 -10(2) . . . . ?
C37 C36 C39 C40 158.9(10) . . . . ?
C35 C36 C39 C40 -23.1(14) . . . . ?
C37 C36 C39 C44 -23.0(14) . . . . ?
C35 C36 C39 C44 155.0(9) . . . . ?
C35' C36' C39' C40' 33.0(13) . . . . ?
C37' C36' C39' C40' -148.6(10) . . . . ?
C35' C36' C39' C44' -144.1(9) . . . . ?
C37' C36' C39' C44' 34.3(14) . . . . ?
C44 C39 C40 C41 -3.7(15) . . . . ?
C36 C39 C40 C41 174.5(9) . . . . ?
C44' C39' C40' C41' 0.6(13) . . . . ?
C36' C39' C40' C41' -176.5(8) . . . . ?
C39 C40 C41 C42 3.3(14) . . . . ?
C39 C40 C41 C45 -172.4(9) . . . . ?
C39' C40' C41' C42' -0.6(13) . . . . ?
C39' C40' C41' C45' 174.8(8) . . . . ?
C40 C41 C42 C43 -0.7(13) . . . . ?
C45 C41 C42 C43 175.0(8) . . . . ?
C40' C41' C42' C43' 0.8(12) . . . . ?
C45' C41' C42' C43' -174.6(8) . . . . ?
C41 C42 C43 O9 -177.2(7) . . . . ?
C41 C42 C43 C44 -1.4(13) . . . . ?
C52 O9 C43 C42 -90.5(9) . . . . ?
C52 O9 C43 C44 93.3(8) . . . . ?
C41' C42' C43' C44' -1.0(13) . . . . ?
C41' C42' C43' O9' 178.6(7) . . . . ?
C52' O9' C43' C42' 90.4(9) . . . . ?
C52' O9' C43' C44' -90.1(8) . . . . ?
C40 C39 C44 C43 1.5(12) . . . . ?
C36 C39 C44 C43 -176.8(8) . . . . ?
C42 C43 C44 C39 1.0(13) . . . . ?
O9 C43 C44 C39 177.1(7) . . . . ?
C42' C43' C44' C39' 0.9(13) . . . . ?
O9' C43' C44' C39' -178.6(7) . . . . ?
C40' C39' C44' C43' -0.7(12) . . . . ?
C36' C39' C44' C43' 176.5(8) . . . . ?
C42 C41 C45 C50 23.9(15) . . . . ?
C40 C41 C45 C50 -160.5(10) . . . . ?
C42 C41 C45 C46 -154.9(10) . . . . ?
C40 C41 C45 C46 20.7(15) . . . . ?
C40' C41' C45' C46' -38.7(12) . . . . ?
C42' C41' C45' C46' 136.5(9) . . . . ?
C40' C41' C45' C50' 140.5(9) . . . . ?
C42' C41' C45' C50' -44.2(12) . . . . ?
C50 C45 C46 C47 -4.5(19) . . . . ?
C41 C45 C46 C47 174.4(12) . . . . ?
C50' C45' C46' C47' -0.4(14) . . . . ?
C41' C45' C46' C47' 178.8(8) . . . . ?
C45 C46 C47 C48 7(2) . . . . ?
C45' C46' C47' C48' 1.3(14) . . . . ?
C46 C47 C48 C49 -9(2) . . . . ?
C46 C47 C48 C51 176.6(11) . . . . ?
C46' C47' C48' C49' -1.9(15) . . . . ?
C46' C47' C48' C51 -175.4(8) . . . . ?
C47 C48 C49 C50 8(2) . . . . ?
C51 C48 C49 C50 -177.6(10) . . . . ?
C47' C48' C49' C50' 1.6(16) . . . . ?
C51 C48' C49' C50' 175.7(9) . . . . ?
C46 C45 C50 C49 3.7(17) . . . . ?
C41 C45 C50 C49 -175.1(10) . . . . ?
C48 C49 C50 C45 -5.7(19) . . . . ?
C46' C45' C50' C49' 0.2(14) . . . . ?
C41' C45' C50' C49' -179.1(9) . . . . ?
C48' C49' C50' C45' -0.8(16) . . . . ?
Co2 O8 C51 O7 -0.6(4) 1_556 . . . ?
Co2 O8 C51 C48' -168.3(5) 1_556 . . . ?
Co2 O8 C51 C48 163.8(6) 1_556 . . . ?
Co2 O7 C51 O8 0.6(4) 1_556 . . . ?
Co2 O7 C51 C48' 167.1(6) 1_556 . . . ?
Co2 O7 C51 C48 -164.7(6) 1_556 . . . ?
C47' C48' C51 O8 4.1(12) . . . . ?
C49' C48' C51 O8 -169.7(8) . . . . ?
C47' C48' C51 O7 -163.3(8) . . . . ?
C49' C48' C51 O7 22.9(12) . . . . ?
C47' C48' C51 Co2 -55(3) . . . 1_556 ?
C49' C48' C51 Co2 131(2) . . . 1_556 ?
C49 C48 C51 O8 -164.7(10) . . . . ?
C47 C48 C51 O8 9.8(14) . . . . ?
C49 C48 C51 O7 0.5(14) . . . . ?
C47 C48 C51 O7 175.0(9) . . . . ?
C49 C48 C51 Co2 -72(2) . . . 1_556 ?
C47 C48 C51 Co2 102.9(19) . . . 1_556 ?
C43 O9 C52 C53 85.2(9) . . . . ?
C43 O9 C52 C57 -98.5(8) . . . . ?
C43' O9' C52' C53' -89.6(9) . . . . ?
C43' O9' C52' C57' 98.7(8) . . . . ?
O9 C52 C53 C54 177.6(7) . . . . ?
C57 C52 C53 C54 1.3(12) . . . . ?
O9' C52' C53' C54' -176.1(7) . . . . ?
C57' C52' C53' C54' -4.9(13) . . . . ?
C52 C53 C54 C55 0.4(12) . . . . ?
C52 C53 C54 C65 -175.6(7) . . . . ?
C52' C53' C54' C55' 2.1(12) . . . . ?
C52' C53' C54' C65' 177.6(8) . . . . ?
C53 C54 C55 C56 -2.7(12) . . . . ?
C65 C54 C55 C56 173.5(7) . . . . ?
C53' C54' C55' C56' 0.9(13) . . . . ?
C65' C54' C55' C56' -174.8(8) . . . . ?
C54 C55 C56 C57 3.1(12) . . . . ?
C54 C55 C56 C58 -177.4(7) . . . . ?
C54' C55' C56' C57' -1.0(13) . . . . ?
C54' C55' C56' C58' 176.0(8) . . . . ?
C55 C56 C57 C52 -1.3(12) . . . . ?
C58 C56 C57 C52 179.2(7) . . . . ?
O9 C52 C57 C56 -177.3(7) . . . . ?
C53 C52 C57 C56 -0.8(12) . . . . ?
C53' C52' C57' C56' 4.6(12) . . . . ?
O9' C52' C57' C56' 176.2(7) . . . . ?
C55' C56' C57' C52' -1.6(12) . . . . ?
C58' C56' C57' C52' -178.7(7) . . . . ?
C57 C56 C58 C63 33.6(13) . . . . ?
C55 C56 C58 C63 -145.9(9) . . . . ?
C57 C56 C58 C59 -144.2(8) . . . . ?
C55 C56 C58 C59 36.2(12) . . . . ?
C55' C56' C58' C63' 141.6(9) . . . . ?
C57' C56' C58' C63' -41.3(13) . . . . ?
C55' C56' C58' C59' -41.2(12) . . . . ?
C57' C56' C58' C59' 135.8(8) . . . . ?
C63 C58 C59 C60 0.2(14) . . . . ?
C56 C58 C59 C60 178.2(9) . . . . ?
C63 C58 C59 C53 -113.6(11) . . . 2_656 ?
C56 C58 C59 C53 64.4(13) . . . 2_656 ?
C63 C58 C59 C54 -107.2(8) . . . 2_656 ?
C56 C58 C59 C54 70.8(8) . . . 2_656 ?
C63' C58' C59' C60' -3.6(13) . . . . ?
C56' C58' C59' C60' 179.1(8) . . . . ?
C58 C59 C60 C61 -0.4(15) . . . . ?
C53 C59 C60 C61 144.5(10) 2_656 . . . ?
C54 C59 C60 C61 105.7(10) 2_656 . . . ?
C58' C59' C60' C61' 3.2(14) . . . . ?
C59 C60 C61 C62 -1.6(15) . . . . ?
C59 C60 C61 C64 170.7(9) . . . . ?
C59' C60' C61' C62' -3.8(14) . . . . ?
C59' C60' C61' C64 -174.4(8) . . . . ?
C60 C61 C62 C63 3.8(15) . . . . ?
C64 C61 C62 C63 -168.8(9) . . . . ?
C60' C61' C62' C63' 4.7(15) . . . . ?
C64 C61' C62' C63' 175.0(8) . . . . ?
C61 C62 C63 C58 -4.0(16) . . . . ?
C59 C58 C63 C62 1.9(14) . . . . ?
C56 C58 C63 C62 -176.0(9) . . . . ?
C61' C62' C63' C58' -5.2(15) . . . . ?
C59' C58' C63' C62' 4.6(14) . . . . ?
C56' C58' C63' C62' -178.3(9) . . . . ?
Co1 O3 C64 O4 -2.0(5) 1_554 . . . ?
Co1 O3 C64 C61 -164.3(6) 1_554 . . . ?
Co1 O3 C64 C61' 158.8(5) 1_554 . . . ?
Co1 O4 C64 O3 2.0(5) 1_554 . . . ?
Co1 O4 C64 C61 165.1(5) 1_554 . . . ?
Co1 O4 C64 C61' -158.7(5) 1_554 . . . ?
C62 C61 C64 O3 -20.3(11) . . . . ?
C60 C61 C64 O3 167.4(7) . . . . ?
C62 C61 C64 O4 176.1(7) . . . . ?
C60 C61 C64 O4 3.8(11) . . . . ?
C62 C61 C64 Co1 -112.8(16) . . . 1_554 ?
C60 C61 C64 Co1 74.9(19) . . . 1_554 ?
C62' C61' C64 O3 26.5(11) . . . . ?
C60' C61' C64 O3 -163.1(7) . . . . ?
C62' C61' C64 O4 -171.7(7) . . . . ?
C60' C61' C64 O4 -1.2(10) . . . . ?
C62' C61' C64 Co1 106.1(13) . . . 1_554 ?
C60' C61' C64 Co1 -83.4(13) . . . 1_554 ?
C53 C54 C65 C70 150.0(8) . . . . ?
C55 C54 C65 C70 -26.0(12) . . . . ?
C53 C54 C65 C66 -26.1(12) . . . . ?
C55 C54 C65 C66 158.0(8) . . . . ?
C53' C54' C65' C66' 26.9(13) . . . . ?
C55' C54' C65' C66' -157.6(9) . . . . ?
C53' C54' C65' C70' -148.5(8) . . . . ?
C55' C54' C65' C70' 26.9(12) . . . . ?
C70 C65 C66 C67 0.2(14) . . . . ?
C54 C65 C66 C67 176.4(9) . . . . ?
C70' C65' C66' C67' -0.1(15) . . . . ?
C54' C65' C66' C67' -175.7(10) . . . . ?
C65 C66 C67 C68 7.0(16) . . . . ?
C65' C66' C67' C68 -9.2(17) . . . . ?
C66 C67 C68 C69 -14.6(15) . . . . ?
C66 C67 C68 C72 -167.6(9) . . . . ?
C66' C67' C68 C69' 17.1(15) . . . . ?
C66' C67' C68 C72 168.6(9) . . . . ?
C67 C68 C69 C70 15.3(13) . . . . ?
C72 C68 C69 C70 169.9(7) . . . . ?
C72 C68 C69' C70' -167.4(8) . . . . ?
C67' C68 C69' C70' -16.8(14) . . . . ?
C66 C65 C70 C69 1.4(14) . . . . ?
C54 C65 C70 C69 -174.7(8) . . . . ?
C68 C69 C70 C65 -8.7(14) . . . . ?
C68 C69' C70' C65' 8.1(15) . . . . ?
C66' C65' C70' C69' 1.4(14) . . . . ?
C54' C65' C70' C69' 177.1(9) . . . . ?
Co1 O1 C71 O2 77.8(8) 1_564 . . . ?
Co1 O1 C71 C33 -105.0(7) 1_564 . . . ?
Co2 O2 C71 O1 -1.1(5) . . . . ?
Co2 O2 C71 C33 -178.4(3) . . . . ?
C38' C33 C71 O1 -159.0(9) . . . . ?
C34 C33 C71 O1 22.4(8) . . . . ?
C34' C33 C71 O1 -4.4(7) . . . . ?
C38 C33 C71 O1 177.7(7) . . . . ?
C38' C33 C71 O2 18.5(10) . . . . ?
C34 C33 C71 O2 -160.1(7) . . . . ?
C34' C33 C71 O2 173.0(5) . . . . ?
C38 C33 C71 O2 -4.8(8) . . . . ?
Co2 O5 C72 O6 -76.4(9) 1_546 . . . ?
Co2 O5 C72 C68 105.7(7) 1_546 . . . ?
Co1 O6 C72 O5 -0.7(5) . . . . ?
Co1 O6 C72 C68 177.3(3) . . . . ?
C67 C68 C72 O5 154.2(7) . . . . ?
C69' C68 C72 O5 -29.8(8) . . . . ?
C69 C68 C72 O5 0.2(7) . . . . ?
C67' C68 C72 O5 -179.5(7) . . . . ?
C67 C68 C72 O6 -23.9(8) . . . . ?
C69' C68 C72 O6 152.1(6) . . . . ?
C69 C68 C72 O6 -177.9(5) . . . . ?
C67' C68 C72 O6 2.4(8) . . . . ?
N3 C31 C74 C28 -0.6(6) . . . . ?
C29 C28 C74 C31 -0.5(6) . . . . ?
C25 C28 C74 C31 179.0(4) . . . . ?

_refine_diff_density_max         1.205
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.078




####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2061327'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H44 Co2 N6 O9'
_chemical_formula_sum            'C70 H44 Co2 N6 O9'
_chemical_formula_weight         1230.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6671 2.8827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   15.6045(5)
_cell_length_b                   16.0443(5)
_cell_length_c                   17.3893(5)
_cell_angle_alpha                78.7890(10)
_cell_angle_beta                 80.4680(10)
_cell_angle_gamma                80.0540(10)
_cell_volume                     4166.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      53.85

_exptl_crystal_description       blocky
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.398
_shelx_estimated_absorpt_T_min   0.6000
_shelx_estimated_absorpt_T_max   0.7506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.6695.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54200
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         53.880
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15131
_reflns_number_gt                12425
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0628P)²+3.2975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15131
_refine_ls_number_parameters     784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_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 0.18394(2) 1.33307(2) 0.06858(2) 0.01747(9) Uani 1 1 d . . . . .
Co2 Co 0.17696(2) 0.15787(2) 0.92739(2) 0.01770(9) Uani 1 1 d . . . . .
O1 O 0.15900(11) 0.28608(10) 0.91200(9) 0.0273(4) Uani 1 1 d . . . . .
O2 O 0.19416(10) 0.39662(10) 0.95352(9) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.18549(12) 1.03545(11) 0.88412(9) 0.0301(4) Uani 1 1 d . . . . .
O4 O 0.19099(12) 1.15759(11) 0.80199(9) 0.0307(4) Uani 1 1 d . . . . .
O5 O 0.20255(11) 1.20293(10) 0.08824(9) 0.0250(4) Uani 1 1 d . . . . .
O6 O 0.16497(10) 1.09660(10) 0.04141(9) 0.0234(3) Uani 1 1 d . . . . .
O7 O 0.16324(12) 0.45600(10) 0.11418(9) 0.0284(4) Uani 1 1 d . . . . .
O8 O 0.16395(12) 0.33240(10) 0.19371(9) 0.0287(4) Uani 1 1 d . . . . .
O9 O -0.01920(12) 0.77693(10) 0.52720(9) 0.0295(4) Uani 1 1 d . . . . .
N1 N 0.31469(12) 0.15731(13) 0.92105(11) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.62893(17) 0.11365(18) 0.9677(2) 0.0695(10) Uani 1 1 d . . . . .
N3 N 1.03623(13) 0.16736(13) 0.93248(11) 0.0247(4) Uani 1 1 d . . . . .
N4 N 0.32261(13) 1.32572(13) 0.06344(11) 0.0249(4) Uani 1 1 d . . . . .
N5 N 0.7320(2) 1.2655(3) 0.1129(2) 0.0818(11) Uani 1 1 d . . . . .
N6 N 1.04521(12) 1.33563(12) 0.07225(11) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.36183(16) 0.10666(16) 0.97429(15) 0.0297(6) Uani 1 1 d . . . . .
H1 H 0.3341 0.0654 1.0126 0.036 Uiso 1 1 calc R U . . .
C2 C 0.44913(17) 0.11143(17) 0.97630(16) 0.0330(6) Uani 1 1 d . . . . .
H2 H 0.4797 0.0741 1.0155 0.040 Uiso 1 1 calc R U . . .
C3 C 0.49202(16) 0.17069(17) 0.92111(16) 0.0304(6) Uani 1 1 d . . . . .
C4 C 0.44269(17) 0.22297(19) 0.86542(17) 0.0415(7) Uani 1 1 d . . . . .
H4 H 0.4688 0.2644 0.8260 0.050 Uiso 1 1 calc R U . . .
C5 C 0.35610(17) 0.21446(19) 0.86764(16) 0.0379(7) Uani 1 1 d . . . . .
H5 H 0.3239 0.2511 0.8292 0.045 Uiso 1 1 calc R U . . .
C6 C 0.58572(17) 0.17573(17) 0.92217(17) 0.0335(6) Uani 1 1 d . . . . .
C7 C 0.6273(2) 0.2414(3) 0.8769(2) 0.0674(11) Uani 1 1 d . . . . .
H7 H 0.5957 0.2872 0.8447 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7151(2) 0.2398(3) 0.8789(2) 0.0650(11) Uani 1 1 d . . . . .
H8 H 0.7446 0.2839 0.8464 0.078 Uiso 1 1 calc R U . . .
C9 C 0.76058(16) 0.17646(16) 0.92655(16) 0.0307(6) Uani 1 1 d . . . . .
C10 C 0.7140(2) 0.1153(2) 0.9704(3) 0.0650(11) Uani 1 1 d . . . . .
H10 H 0.7436 0.0707 1.0052 0.078 Uiso 1 1 calc R U . . .
C11 C 0.85547(16) 0.17315(16) 0.92949(15) 0.0265(5) Uani 1 1 d . . . . .
C12 C 0.90597(18) 0.22571(18) 0.87378(17) 0.0379(7) Uani 1 1 d . . . . .
H12 H 0.8797 0.2648 0.8328 0.046 Uiso 1 1 calc R U . . .
C13 C 0.99334(18) 0.22130(18) 0.87778(17) 0.0387(7) Uani 1 1 d . . . . .
H13 H 1.0257 0.2589 0.8393 0.046 Uiso 1 1 calc R U . . .
C14 C 0.98754(16) 0.11671(17) 0.98621(15) 0.0301(6) Uani 1 1 d . . . . .
H14 H 1.0158 0.0777 1.0260 0.036 Uiso 1 1 calc R U . . .
C15 C 0.89889(17) 0.11784(18) 0.98708(16) 0.0334(6) Uani 1 1 d . . . . .
H15 H 0.8676 0.0808 1.0271 0.040 Uiso 1 1 calc R U . . .
C16 C 0.36730(18) 1.27094(19) 0.11551(17) 0.0411(7) Uani 1 1 d . . . . .
H16 H 0.3365 1.2317 0.1536 0.049 Uiso 1 1 calc R U . . .
C17 C 0.45585(18) 1.2679(2) 0.11748(19) 0.0458(8) Uani 1 1 d . . . . .
H17 H 0.4843 1.2273 0.1562 0.055 Uiso 1 1 calc R U . . .
C18 C 0.50318(17) 1.32360(17) 0.06336(16) 0.0324(6) Uani 1 1 d . . . . .
C19 C 0.45685(19) 1.3788(2) 0.0088(2) 0.0542(9) Uani 1 1 d . . . . .
H19 H 0.4862 1.4180 -0.0306 0.065 Uiso 1 1 calc R U . . .
C20 C 0.36879(19) 1.3782(2) 0.01033(18) 0.0472(8) Uani 1 1 d . . . . .
H20 H 0.3392 1.4173 -0.0286 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6454(2) 1.2645(3) 0.1111(2) 0.0662(11) Uani 1 1 d . . . . .
H21 H 0.6177 1.2196 0.1444 0.079 Uiso 1 1 calc R U . . .
C22 C 0.59753(17) 1.32471(19) 0.06371(17) 0.0375(6) Uani 1 1 d . . . . .
C23 C 0.6384(2) 1.3865(2) 0.0165(3) 0.0698(12) Uani 1 1 d . . . . .
H23 H 0.6063 1.4300 -0.0173 0.084 Uiso 1 1 calc R U . . .
C24 C 0.7255(2) 1.3879(3) 0.0164(3) 0.0748(13) Uani 1 1 d . . . . .
H24 H 0.7534 1.4317 -0.0186 0.090 Uiso 1 1 calc R U . . .
C25 C 0.77351(16) 1.32789(17) 0.06531(16) 0.0312(6) Uani 1 1 d . . . . .
C26 C 0.99983(16) 1.28168(16) 0.12583(14) 0.0288(6) Uani 1 1 d . . . . .
H26 H 1.0293 1.2453 0.1663 0.035 Uiso 1 1 calc R U . . .
C27 C 0.91272(16) 1.27619(17) 0.12537(15) 0.0312(6) Uani 1 1 d . . . . .
H27 H 0.8841 1.2360 0.1642 0.037 Uiso 1 1 calc R U . . .
C28 C 0.86683(16) 1.32965(16) 0.06796(15) 0.0261(5) Uani 1 1 d . . . . .
C29 C 0.91365(16) 1.38658(17) 0.01337(15) 0.0298(6) Uani 1 1 d . . . . .
H29 H 0.8857 1.4247 -0.0271 0.036 Uiso 1 1 calc R U . . .
C30 C 0.99996(16) 1.38764(15) 0.01808(14) 0.0262(5) Uani 1 1 d . . . . .
H30 H 1.0299 1.4279 -0.0195 0.031 Uiso 1 1 calc R U . . .
C31 C 0.17455(14) 0.36175(15) 0.90089(13) 0.0214(5) Uani 1 1 d . . . . .
C32 C 0.16299(16) 0.41547(15) 0.82159(13) 0.0239(5) Uani 1 1 d . . . . .
C33 C 0.15054(17) 0.37681(16) 0.75996(14) 0.0289(5) Uani 1 1 d . . . . .
H33 H 0.1543 0.3161 0.7672 0.035 Uiso 1 1 calc R U . . .
C34 C 0.13284(18) 0.42612(16) 0.68846(14) 0.0315(6) Uani 1 1 d . . . . .
H34 H 0.1244 0.3987 0.6471 0.038 Uiso 1 1 calc R U . . .
C35 C 0.12709(18) 0.51513(16) 0.67571(14) 0.0302(6) Uani 1 1 d . . . . .
C36 C 0.1430(2) 0.55306(17) 0.73672(15) 0.0386(7) Uani 1 1 d . . . . .
H36 H 0.1421 0.6135 0.7287 0.046 Uiso 1 1 calc R U . . .
C37 C 0.1602(2) 0.50370(16) 0.80883(15) 0.0350(6) Uani 1 1 d . . . . .
H37 H 0.1701 0.5307 0.8499 0.042 Uiso 1 1 calc R U . . .
C38 C 0.10250(18) 0.56687(16) 0.60016(14) 0.0308(6) Uani 1 1 d . . . . .
C39 C 0.12074(18) 0.53289(16) 0.53054(14) 0.0312(6) Uani 1 1 d . . . . .
H39 H 0.1547 0.4777 0.5308 0.037 Uiso 1 1 calc R U . . .
C40 C 0.09081(18) 0.57714(16) 0.45984(14) 0.0304(6) Uani 1 1 d . . . . .
C41 C 0.04467(18) 0.65956(15) 0.45973(14) 0.0295(6) Uani 1 1 d . . . . .
H41 H 0.0238 0.6915 0.4128 0.035 Uiso 1 1 calc R U . . .
C42 C 0.02945(17) 0.69452(15) 0.52786(14) 0.0273(5) Uani 1 1 d . . . . .
C43 C 0.05648(18) 0.65009(15) 0.59801(14) 0.0296(6) Uani 1 1 d . . . . .
H43 H 0.0440 0.6757 0.6443 0.036 Uiso 1 1 calc R U . . .
C44 C 0.10835(18) 0.53622(16) 0.38838(14) 0.0297(6) Uani 1 1 d . . . . .
C45 C 0.1252(2) 0.44720(16) 0.39435(14) 0.0359(6) Uani 1 1 d . . . . .
H45 H 0.1265 0.4124 0.4452 0.043 Uiso 1 1 calc R U . . .
C46 C 0.14006(19) 0.40864(16) 0.32873(14) 0.0327(6) Uani 1 1 d . . . . .
H46 H 0.1514 0.3478 0.3348 0.039 Uiso 1 1 calc R U . . .
C47 C 0.13879(17) 0.45719(15) 0.25355(13) 0.0262(5) Uani 1 1 d . . . . .
C48 C 0.1223(2) 0.54545(17) 0.24622(15) 0.0442(8) Uani 1 1 d . . . . .
H48 H 0.1211 0.5798 0.1952 0.053 Uiso 1 1 calc R U . . .
C49 C 0.1074(2) 0.58447(17) 0.31244(15) 0.0454(8) Uani 1 1 d . . . . .
H49 H 0.0962 0.6454 0.3061 0.054 Uiso 1 1 calc R U . . .
C50 C 0.15611(15) 0.41310(15) 0.18293(13) 0.0228(5) Uani 1 1 d . . . . .
C51 C 0.03495(17) 0.84158(14) 0.51104(14) 0.0267(5) Uani 1 1 d . . . . .
C52 C 0.06138(18) 0.86763(16) 0.57302(14) 0.0314(6) Uani 1 1 d . . . . .
H52 H 0.0454 0.8405 0.6259 0.038 Uiso 1 1 calc R U . . .
C53 C 0.11173(19) 0.93413(16) 0.55779(14) 0.0324(6) Uani 1 1 d . . . . .
C54 C 0.1342(2) 0.97168(16) 0.47963(14) 0.0347(6) Uani 1 1 d . . . . .
H54 H 0.1704 1.0156 0.4686 0.042 Uiso 1 1 calc R U . . .
C55 C 0.10541(18) 0.94723(15) 0.41689(14) 0.0305(6) Uani 1 1 d . . . . .
C56 C 0.1371(2) 0.96800(17) 0.62368(15) 0.0365(6) Uani 1 1 d . . . . .
C57 C 0.1386(4) 0.9221(2) 0.69786(19) 0.0872(16) Uani 1 1 d . . . . .
H57 H 0.1280 0.8642 0.7076 0.105 Uiso 1 1 calc R U . . .
C58 C 0.1549(3) 0.9569(2) 0.75959(18) 0.0796(15) Uani 1 1 d . . . . .
H58 H 0.1537 0.9229 0.8109 0.095 Uiso 1 1 calc R U . . .
C59 C 0.17249(19) 1.03734(17) 0.74890(14) 0.0329(6) Uani 1 1 d . . . . .
C60 C 0.1676(3) 1.0886(2) 0.67420(18) 0.0594(10) Uani 1 1 d . . . . .
H60 H 0.1757 1.1471 0.6660 0.071 Uiso 1 1 calc R U . . .
C61 C 0.1510(3) 1.0536(2) 0.61258(17) 0.0588(10) Uani 1 1 d . . . . .
H61 H 0.1491 1.0882 0.5618 0.071 Uiso 1 1 calc R U . . .
C62 C 0.18454(16) 1.07865(16) 0.81538(14) 0.0272(5) Uani 1 1 d . . . . .
C63 C 0.12554(19) 0.99325(16) 0.33467(14) 0.0317(6) Uani 1 1 d . . . . .
C64 C 0.1237(2) 0.95541(17) 0.26939(15) 0.0415(7) Uani 1 1 d . . . . .
H64 H 0.1114 0.8982 0.2774 0.050 Uiso 1 1 calc R U . . .
C65 C 0.1396(2) 0.99984(16) 0.19296(15) 0.0358(6) Uani 1 1 d . . . . .
H65 H 0.1372 0.9731 0.1493 0.043 Uiso 1 1 calc R U . . .
C66 C 0.15916(16) 1.08317(15) 0.17966(13) 0.0252(5) Uani 1 1 d . . . . .
C67 C 0.16066(17) 1.12189(15) 0.24411(14) 0.0276(5) Uani 1 1 d . . . . .
H67 H 0.1736 1.1789 0.2359 0.033 Uiso 1 1 calc R U . . .
C68 C 0.14340(18) 1.07766(16) 0.32038(14) 0.0318(6) Uani 1 1 d . . . . .
H68 H 0.1437 1.1053 0.3639 0.038 Uiso 1 1 calc R U . . .
C69 C 0.17671(14) 1.13157(14) 0.09740(13) 0.0199(5) Uani 1 1 d . . . . .
C70 C 0.05522(18) 0.88039(15) 0.43325(14) 0.0301(6) Uani 1 1 d . . . . .
H70 H 0.0352 0.8617 0.3916 0.036 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 O5 2.0266(16) . ?
Co1 O2 2.0556(15) 1_564 ?
Co1 N4 2.1344(19) . ?
Co1 O8 2.1446(16) 1_565 ?
Co1 N6 2.1486(19) 1_455 ?
Co1 O7 2.2195(17) 1_565 ?
Co1 C50 2.511(2) 1_565 ?
Co2 O1 1.9983(16) . ?
Co2 O6 2.0287(15) 1_546 ?
Co2 N1 2.1324(19) . ?
Co2 O4 2.1560(16) 1_545 ?
Co2 N3 2.1630(19) 1_455 ?
Co2 O3 2.2121(17) 1_545 ?
Co2 C62 2.501(2) 1_545 ?
O1 C31 1.251(3) . ?
O2 C31 1.263(3) . ?
O2 Co1 2.0556(15) 1_546 ?
O3 C62 1.261(3) . ?
O3 Co2 2.2120(17) 1_565 ?
O4 C62 1.261(3) . ?
O4 Co2 2.1560(16) 1_565 ?
O5 C69 1.251(3) . ?
O6 C69 1.266(3) . ?
O6 Co2 2.0286(15) 1_564 ?
O7 C50 1.256(3) . ?
O7 Co1 2.2195(17) 1_545 ?
O8 C50 1.259(3) . ?
O8 Co1 2.1446(16) 1_545 ?
O9 C42 1.405(3) . ?
O9 C51 1.407(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.340(3) . ?
N2 C6 1.308(4) . ?
N2 C10 1.340(4) . ?
N3 C13 1.339(3) . ?
N3 C14 1.339(3) . ?
N3 Co2 2.1629(19) 1_655 ?
N4 C16 1.329(3) . ?
N4 C20 1.330(3) . ?
N5 C25 1.352(4) . ?
N5 C21 1.359(4) . ?
N6 C30 1.339(3) . ?
N6 C26 1.341(3) . ?
N6 Co1 2.1486(19) 1_655 ?
C1 C2 1.384(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 C6 1.482(3) . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.377(4) . ?
C7 C8 1.372(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.357(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.358(4) . ?
C9 C11 1.482(3) . ?
C10 H10 0.9500 . ?
C11 C15 1.386(3) . ?
C11 C12 1.389(4) . ?
C12 C13 1.365(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(4) . ?
C18 C22 1.477(4) . ?
C19 C20 1.372(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.348(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.339(4) . ?
C23 C24 1.362(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.470(3) . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C29 C30 1.366(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.498(3) . ?
C32 C37 1.384(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 C38 1.482(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.390(3) . ?
C38 C43 1.399(4) . ?
C39 C40 1.404(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(4) . ?
C40 C44 1.481(3) . ?
C41 C42 1.376(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(3) . ?
C44 C49 1.396(3) . ?
C45 C46 1.370(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(4) . ?
C47 C50 1.498(3) . ?
C48 C49 1.383(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 Co1 2.511(2) 1_545 ?
C51 C52 1.374(3) . ?
C51 C70 1.384(3) . ?
C52 C53 1.392(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(3) . ?
C53 C56 1.494(3) . ?
C54 C55 1.391(3) . ?
C54 H54 0.9500 . ?
C55 C70 1.394(4) . ?
C55 C63 1.486(3) . ?
C56 C57 1.357(4) . ?
C56 C61 1.398(4) . ?
C57 C58 1.379(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.337(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.402(4) . ?
C59 C62 1.491(3) . ?
C60 C61 1.381(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 Co2 2.502(2) 1_565 ?
C63 C64 1.394(4) . ?
C63 C68 1.396(3) . ?
C64 C65 1.385(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.388(3) . ?
C66 C69 1.495(3) . ?
C67 C68 1.384(3) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C70 H70 0.9500 . ?

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
O5 Co1 O2 118.39(7) . 1_564 ?
O5 Co1 N4 87.29(7) . . ?
O2 Co1 N4 88.82(7) 1_564 . ?
O5 Co1 O8 90.12(6) . 1_565 ?
O2 Co1 O8 151.48(7) 1_564 1_565 ?
N4 Co1 O8 91.65(7) . 1_565 ?
O5 Co1 N6 90.69(7) . 1_455 ?
O2 Co1 N6 91.24(7) 1_564 1_455 ?
N4 Co1 N6 177.73(8) . 1_455 ?
O8 Co1 N6 89.38(7) 1_565 1_455 ?
O5 Co1 O7 150.02(6) . 1_565 ?
O2 Co1 O7 91.40(6) 1_564 1_565 ?
N4 Co1 O7 90.27(7) . 1_565 ?
O8 Co1 O7 60.08(6) 1_565 1_565 ?
N6 Co1 O7 91.99(7) 1_455 1_565 ?
O5 Co1 C50 120.16(7) . 1_565 ?
O2 Co1 C50 121.39(7) 1_564 1_565 ?
N4 Co1 C50 91.38(8) . 1_565 ?
O8 Co1 C50 30.09(7) 1_565 1_565 ?
N6 Co1 C50 90.52(7) 1_455 1_565 ?
O7 Co1 C50 29.99(7) 1_565 1_565 ?
O1 Co2 O6 115.71(7) . 1_546 ?
O1 Co2 N1 89.47(7) . . ?
O6 Co2 N1 93.31(7) 1_546 . ?
O1 Co2 O4 92.52(7) . 1_545 ?
O6 Co2 O4 151.48(7) 1_546 1_545 ?
N1 Co2 O4 90.84(7) . 1_545 ?
O1 Co2 N3 86.84(7) . 1_455 ?
O6 Co2 N3 88.40(7) 1_546 1_455 ?
N1 Co2 N3 176.31(7) . 1_455 ?
O4 Co2 N3 89.21(7) 1_545 1_455 ?
O1 Co2 O3 152.02(6) . 1_545 ?
O6 Co2 O3 91.17(6) 1_546 1_545 ?
N1 Co2 O3 96.94(7) . 1_545 ?
O4 Co2 O3 60.31(6) 1_545 1_545 ?
N3 Co2 O3 86.29(7) 1_455 1_545 ?
O1 Co2 C62 122.02(7) . 1_545 ?
O6 Co2 C62 121.25(7) 1_546 1_545 ?
N1 Co2 C62 97.07(8) . 1_545 ?
O4 Co2 C62 30.27(7) 1_545 1_545 ?
N3 Co2 C62 84.81(8) 1_455 1_545 ?
O3 Co2 C62 30.24(7) 1_545 1_545 ?
C31 O1 Co2 161.17(16) . . ?
C31 O2 Co1 118.93(14) . 1_546 ?
C62 O3 Co2 87.69(14) . 1_565 ?
C62 O4 Co2 90.21(14) . 1_565 ?
C69 O5 Co1 153.01(15) . . ?
C69 O6 Co2 121.86(14) . 1_564 ?
C50 O7 Co1 87.96(14) . 1_545 ?
C50 O8 Co1 91.29(13) . 1_545 ?
C42 O9 C51 112.28(19) . . ?
C1 N1 C5 116.8(2) . . ?
C1 N1 Co2 122.13(16) . . ?
C5 N1 Co2 120.78(16) . . ?
C6 N2 C10 119.1(3) . . ?
C13 N3 C14 115.8(2) . . ?
C13 N3 Co2 121.07(17) . 1_655 ?
C14 N3 Co2 123.02(16) . 1_655 ?
C16 N4 C20 116.0(2) . . ?
C16 N4 Co1 121.87(17) . . ?
C20 N4 Co1 122.09(17) . . ?
C25 N5 C21 120.2(3) . . ?
C30 N6 C26 115.9(2) . . ?
C30 N6 Co1 121.86(15) . 1_655 ?
C26 N6 Co1 122.09(15) . 1_655 ?
N1 C1 C2 123.2(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.5(2) . . ?
C2 C3 C6 120.6(2) . . ?
C4 C3 C6 123.0(2) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.6(2) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 120.5(3) . . ?
N2 C6 C3 117.0(2) . . ?
C7 C6 C3 122.5(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 115.7(3) . . ?
C8 C9 C11 122.2(2) . . ?
C10 C9 C11 122.0(2) . . ?
N2 C10 C9 124.4(3) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C15 C11 C12 116.3(2) . . ?
C15 C11 C9 122.4(2) . . ?
C12 C11 C9 121.3(2) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N3 C13 C12 124.1(2) . . ?
N3 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
N3 C14 C15 123.8(2) . . ?
N3 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C14 C15 C11 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C11 C15 H15 120.1 . . ?
N4 C16 C17 123.7(3) . . ?
N4 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 115.7(2) . . ?
C19 C18 C22 121.7(3) . . ?
C17 C18 C22 122.6(2) . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N4 C20 C19 123.5(3) . . ?
N4 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 N5 122.3(3) . . ?
C22 C21 H21 118.8 . . ?
N5 C21 H21 118.8 . . ?
C23 C22 C21 117.6(3) . . ?
C23 C22 C18 120.6(3) . . ?
C21 C22 C18 121.8(3) . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N5 C25 C24 117.5(3) . . ?
N5 C25 C28 120.2(2) . . ?
C24 C25 C28 122.3(3) . . ?
N6 C26 C27 123.5(2) . . ?
N6 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 116.4(2) . . ?
C29 C28 C25 121.2(2) . . ?
C27 C28 C25 122.4(2) . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N6 C30 C29 124.3(2) . . ?
N6 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
O1 C31 O2 124.1(2) . . ?
O1 C31 C32 117.3(2) . . ?
O2 C31 C32 118.4(2) . . ?
C37 C32 C33 118.8(2) . . ?
C37 C32 C31 121.5(2) . . ?
C33 C32 C31 119.6(2) . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.4(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 117.8(2) . . ?
C34 C35 C38 120.2(2) . . ?
C36 C35 C38 121.9(2) . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C32 C37 C36 120.7(2) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C43 118.3(2) . . ?
C39 C38 C35 121.1(2) . . ?
C43 C38 C35 120.5(2) . . ?
C38 C39 C40 122.4(2) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C40 C39 117.9(2) . . ?
C41 C40 C44 121.9(2) . . ?
C39 C40 C44 120.2(2) . . ?
C42 C41 C40 119.7(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 122.5(2) . . ?
C41 C42 O9 118.9(2) . . ?
C43 C42 O9 118.5(2) . . ?
C42 C43 C38 119.2(2) . . ?
C42 C43 H43 120.4 . . ?
C38 C43 H43 120.4 . . ?
C45 C44 C49 117.0(2) . . ?
C45 C44 C40 121.1(2) . . ?
C49 C44 C40 121.9(2) . . ?
C46 C45 C44 121.6(2) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 120.9(2) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 118.5(2) . . ?
C48 C47 C50 121.9(2) . . ?
C46 C47 C50 119.6(2) . . ?
C47 C48 C49 120.6(2) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C44 121.4(2) . . ?
C48 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
O7 C50 O8 120.7(2) . . ?
O7 C50 C47 120.5(2) . . ?
O8 C50 C47 118.9(2) . . ?
O7 C50 Co1 62.04(12) . 1_545 ?
O8 C50 Co1 58.63(11) . 1_545 ?
C47 C50 Co1 177.46(17) . 1_545 ?
C52 C51 C70 122.3(2) . . ?
C52 C51 O9 119.1(2) . . ?
C70 C51 O9 118.5(2) . . ?
C51 C52 C53 119.5(2) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 118.4(2) . . ?
C54 C53 C56 120.4(2) . . ?
C52 C53 C56 121.2(2) . . ?
C53 C54 C55 122.3(2) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C70 118.5(2) . . ?
C54 C55 C63 120.6(2) . . ?
C70 C55 C63 120.9(2) . . ?
C57 C56 C61 116.9(3) . . ?
C57 C56 C53 122.9(3) . . ?
C61 C56 C53 119.8(2) . . ?
C56 C57 C58 122.1(3) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C59 C58 C57 121.5(3) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C58 C59 C60 118.4(3) . . ?
C58 C59 C62 122.7(2) . . ?
C60 C59 C62 118.3(2) . . ?
C61 C60 C59 119.8(3) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C56 121.1(3) . . ?
C60 C61 H61 119.4 . . ?
C56 C61 H61 119.4 . . ?
O3 C62 O4 121.0(2) . . ?
O3 C62 C59 120.1(2) . . ?
O4 C62 C59 118.9(2) . . ?
O3 C62 Co2 62.07(12) . 1_565 ?
O4 C62 Co2 59.52(12) . 1_565 ?
C59 C62 Co2 170.03(19) . 1_565 ?
C64 C63 C68 117.7(2) . . ?
C64 C63 C55 121.5(2) . . ?
C68 C63 C55 120.7(2) . . ?
C65 C64 C63 121.1(2) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 120.5(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C67 C66 C65 119.0(2) . . ?
C67 C66 C69 120.1(2) . . ?
C65 C66 C69 120.9(2) . . ?
C68 C67 C66 120.3(2) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C67 C68 C63 121.4(2) . . ?
C67 C68 H68 119.3 . . ?
C63 C68 H68 119.3 . . ?
O5 C69 O6 124.4(2) . . ?
O5 C69 C66 118.4(2) . . ?
O6 C69 C66 117.1(2) . . ?
C51 C70 C55 119.0(2) . . ?
C51 C70 H70 120.5 . . ?
C55 C70 H70 120.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.3(4) . . . . ?
Co2 N1 C1 C2 -173.1(2) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C6 -179.3(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C6 C3 C4 C5 179.6(3) . . . . ?
C1 N1 C5 C4 0.0(4) . . . . ?
Co2 N1 C5 C4 173.5(2) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C10 N2 C6 C7 0.7(6) . . . . ?
C10 N2 C6 C3 179.7(3) . . . . ?
C2 C3 C6 N2 11.1(4) . . . . ?
C4 C3 C6 N2 -168.0(3) . . . . ?
C2 C3 C6 C7 -169.9(3) . . . . ?
C4 C3 C6 C7 11.0(5) . . . . ?
N2 C6 C7 C8 1.4(6) . . . . ?
C3 C6 C7 C8 -177.6(3) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C7 C8 C9 C11 179.7(3) . . . . ?
C6 N2 C10 C9 -2.2(7) . . . . ?
C8 C9 C10 N2 1.3(6) . . . . ?
C11 C9 C10 N2 -177.5(4) . . . . ?
C8 C9 C11 C15 168.7(3) . . . . ?
C10 C9 C11 C15 -12.6(4) . . . . ?
C8 C9 C11 C12 -11.6(4) . . . . ?
C10 C9 C11 C12 167.2(3) . . . . ?
C15 C11 C12 C13 -0.2(4) . . . . ?
C9 C11 C12 C13 -179.9(3) . . . . ?
C14 N3 C13 C12 -1.1(4) . . . . ?
Co2 N3 C13 C12 174.6(2) 1_655 . . . ?
C11 C12 C13 N3 1.1(5) . . . . ?
C13 N3 C14 C15 0.2(4) . . . . ?
Co2 N3 C14 C15 -175.4(2) 1_655 . . . ?
N3 C14 C15 C11 0.7(4) . . . . ?
C12 C11 C15 C14 -0.7(4) . . . . ?
C9 C11 C15 C14 179.1(2) . . . . ?
C20 N4 C16 C17 1.4(5) . . . . ?
Co1 N4 C16 C17 -175.7(3) . . . . ?
N4 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C16 C17 C18 C22 178.5(3) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C22 C18 C19 C20 -178.6(3) . . . . ?
C16 N4 C20 C19 -1.4(5) . . . . ?
Co1 N4 C20 C19 175.6(3) . . . . ?
C18 C19 C20 N4 0.2(6) . . . . ?
C25 N5 C21 C22 -0.9(7) . . . . ?
N5 C21 C22 C23 0.9(6) . . . . ?
N5 C21 C22 C18 -178.9(4) . . . . ?
C19 C18 C22 C23 7.9(5) . . . . ?
C17 C18 C22 C23 -171.8(4) . . . . ?
C19 C18 C22 C21 -172.2(4) . . . . ?
C17 C18 C22 C21 8.0(5) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C18 C22 C23 C24 -179.9(4) . . . . ?
C22 C23 C24 C25 -1.5(7) . . . . ?
C21 N5 C25 C24 -0.3(6) . . . . ?
C21 N5 C25 C28 179.2(3) . . . . ?
C23 C24 C25 N5 1.5(6) . . . . ?
C23 C24 C25 C28 -178.0(4) . . . . ?
C30 N6 C26 C27 2.2(4) . . . . ?
Co1 N6 C26 C27 -173.8(2) 1_655 . . . ?
N6 C26 C27 C28 -1.2(4) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C26 C27 C28 C25 -178.9(2) . . . . ?
N5 C25 C28 C29 172.2(3) . . . . ?
C24 C25 C28 C29 -8.2(5) . . . . ?
N5 C25 C28 C27 -8.9(4) . . . . ?
C24 C25 C28 C27 170.6(3) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C25 C28 C29 C30 179.0(2) . . . . ?
C26 N6 C30 C29 -2.1(4) . . . . ?
Co1 N6 C30 C29 173.9(2) 1_655 . . . ?
C28 C29 C30 N6 1.0(4) . . . . ?
Co2 O1 C31 O2 -76.5(6) . . . . ?
Co2 O1 C31 C32 107.8(5) . . . . ?
Co1 O2 C31 O1 -8.9(3) 1_546 . . . ?
Co1 O2 C31 C32 166.75(15) 1_546 . . . ?
O1 C31 C32 C37 166.1(2) . . . . ?
O2 C31 C32 C37 -9.8(4) . . . . ?
O1 C31 C32 C33 -10.8(3) . . . . ?
O2 C31 C32 C33 173.3(2) . . . . ?
C37 C32 C33 C34 -2.1(4) . . . . ?
C31 C32 C33 C34 174.8(2) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C36 2.3(4) . . . . ?
C33 C34 C35 C38 -176.2(3) . . . . ?
C34 C35 C36 C37 -2.8(4) . . . . ?
C38 C35 C36 C37 175.7(3) . . . . ?
C33 C32 C37 C36 1.7(4) . . . . ?
C31 C32 C37 C36 -175.2(3) . . . . ?
C35 C36 C37 C32 0.8(5) . . . . ?
C34 C35 C38 C39 -27.9(4) . . . . ?
C36 C35 C38 C39 153.7(3) . . . . ?
C34 C35 C38 C43 149.1(3) . . . . ?
C36 C35 C38 C43 -29.3(4) . . . . ?
C43 C38 C39 C40 -3.4(4) . . . . ?
C35 C38 C39 C40 173.6(2) . . . . ?
C38 C39 C40 C41 3.0(4) . . . . ?
C38 C39 C40 C44 -177.0(2) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C44 C40 C41 C42 179.5(2) . . . . ?
C40 C41 C42 C43 -1.6(4) . . . . ?
C40 C41 C42 O9 -178.4(2) . . . . ?
C51 O9 C42 C41 -94.3(3) . . . . ?
C51 O9 C42 C43 88.8(3) . . . . ?
C41 C42 C43 C38 1.2(4) . . . . ?
O9 C42 C43 C38 177.9(2) . . . . ?
C39 C38 C43 C42 1.3(4) . . . . ?
C35 C38 C43 C42 -175.7(2) . . . . ?
C41 C40 C44 C45 -156.9(3) . . . . ?
C39 C40 C44 C45 23.0(4) . . . . ?
C41 C40 C44 C49 22.1(4) . . . . ?
C39 C40 C44 C49 -158.0(3) . . . . ?
C49 C44 C45 C46 -0.1(4) . . . . ?
C40 C44 C45 C46 178.9(3) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C45 C46 C47 C50 179.4(2) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C50 C47 C48 C49 -179.3(3) . . . . ?
C47 C48 C49 C44 -0.1(5) . . . . ?
C45 C44 C49 C48 0.2(5) . . . . ?
C40 C44 C49 C48 -178.8(3) . . . . ?
Co1 O7 C50 O8 0.9(2) 1_545 . . . ?
Co1 O7 C50 C47 -179.5(2) 1_545 . . . ?
Co1 O8 C50 O7 -1.0(2) 1_545 . . . ?
Co1 O8 C50 C47 179.48(19) 1_545 . . . ?
C48 C47 C50 O7 5.9(4) . . . . ?
C46 C47 C50 O7 -173.4(2) . . . . ?
C48 C47 C50 O8 -174.5(3) . . . . ?
C46 C47 C50 O8 6.1(4) . . . . ?
C42 O9 C51 C52 -91.8(3) . . . . ?
C42 O9 C51 C70 92.1(3) . . . . ?
C70 C51 C52 C53 -1.3(4) . . . . ?
O9 C51 C52 C53 -177.2(2) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C51 C52 C53 C56 176.2(3) . . . . ?
C52 C53 C54 C55 2.4(4) . . . . ?
C56 C53 C54 C55 -174.3(3) . . . . ?
C53 C54 C55 C70 -2.6(4) . . . . ?
C53 C54 C55 C63 175.6(3) . . . . ?
C54 C53 C56 C57 -161.9(4) . . . . ?
C52 C53 C56 C57 21.5(5) . . . . ?
C54 C53 C56 C61 25.3(5) . . . . ?
C52 C53 C56 C61 -151.3(3) . . . . ?
C61 C56 C57 C58 -1.4(7) . . . . ?
C53 C56 C57 C58 -174.4(4) . . . . ?
C56 C57 C58 C59 -1.8(8) . . . . ?
C57 C58 C59 C60 4.7(7) . . . . ?
C57 C58 C59 C62 175.8(4) . . . . ?
C58 C59 C60 C61 -4.4(6) . . . . ?
C62 C59 C60 C61 -176.0(3) . . . . ?
C59 C60 C61 C56 1.3(6) . . . . ?
C57 C56 C61 C60 1.6(6) . . . . ?
C53 C56 C61 C60 174.8(3) . . . . ?
Co2 O3 C62 O4 9.0(2) 1_565 . . . ?
Co2 O3 C62 C59 -168.9(2) 1_565 . . . ?
Co2 O4 C62 O3 -9.2(2) 1_565 . . . ?
Co2 O4 C62 C59 168.7(2) 1_565 . . . ?
C58 C59 C62 O3 5.9(5) . . . . ?
C60 C59 C62 O3 177.0(3) . . . . ?
C58 C59 C62 O4 -172.0(3) . . . . ?
C60 C59 C62 O4 -0.9(4) . . . . ?
C54 C55 C63 C64 158.9(3) . . . . ?
C70 C55 C63 C64 -23.0(4) . . . . ?
C54 C55 C63 C68 -23.8(4) . . . . ?
C70 C55 C63 C68 154.3(3) . . . . ?
C68 C63 C64 C65 0.4(5) . . . . ?
C55 C63 C64 C65 177.8(3) . . . . ?
C63 C64 C65 C66 1.0(5) . . . . ?
C64 C65 C66 C67 -1.4(4) . . . . ?
C64 C65 C66 C69 179.8(3) . . . . ?
C65 C66 C67 C68 0.4(4) . . . . ?
C69 C66 C67 C68 179.2(2) . . . . ?
C66 C67 C68 C63 1.0(4) . . . . ?
C64 C63 C68 C67 -1.4(4) . . . . ?
C55 C63 C68 C67 -178.8(3) . . . . ?
Co1 O5 C69 O6 79.9(4) . . . . ?
Co1 O5 C69 C66 -100.8(3) . . . . ?
Co2 O6 C69 O5 -5.4(3) 1_564 . . . ?
Co2 O6 C69 C66 175.26(15) 1_564 . . . ?
C67 C66 C69 O5 8.2(3) . . . . ?
C65 C66 C69 O5 -172.9(2) . . . . ?
C67 C66 C69 O6 -172.4(2) . . . . ?
C65 C66 C69 O6 6.4(3) . . . . ?
C52 C51 C70 C55 1.1(4) . . . . ?
O9 C51 C70 C55 177.1(2) . . . . ?
C54 C55 C70 C51 0.8(4) . . . . ?
C63 C55 C70 C51 -177.4(2) . . . . ?

_refine_diff_density_max         0.934
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.055




####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2061329'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H42 Co2 N8 O9'
_chemical_formula_sum            'C68 H42 Co2 N8 O9'
_chemical_formula_weight         1232.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6671 2.8827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   15.5470(5)
_cell_length_b                   16.0134(5)
_cell_length_c                   17.4005(6)
_cell_angle_alpha                78.694(2)
_cell_angle_beta                 81.9740(10)
_cell_angle_gamma                79.5270(10)
_cell_volume                     4152.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      53.95

_exptl_crystal_description       blocky
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.411
_shelx_estimated_absorpt_T_min   0.5941
_shelx_estimated_absorpt_T_max   0.7506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.6695.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50567
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.480
_diffrn_reflns_theta_max         53.969
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15157
_reflns_number_gt                12446
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0508P)²+2.8858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15157
_refine_ls_number_parameters     784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_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 0.80793(2) -0.33552(2) 0.93091(2) 0.01762(9) Uani 1 1 d . . . . .
Co2 Co 0.82007(2) 0.83912(2) 0.07075(2) 0.01828(9) Uani 1 1 d . . . . .
O1 O 0.78798(10) -0.20449(10) 0.90992(9) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.82660(10) -0.09878(10) 0.95727(8) 0.0248(3) Uani 1 1 d . . . . .
O3 O 0.82742(11) 0.54111(10) 0.88580(9) 0.0289(4) Uani 1 1 d . . . . .
O4 O 0.82785(11) 0.66487(10) 0.80628(9) 0.0282(4) Uani 1 1 d . . . . .
O5 O 0.83878(11) 0.71050(10) 0.08592(9) 0.0279(4) Uani 1 1 d . . . . .
O6 O 0.80049(10) 0.60063(10) 0.04579(8) 0.0248(3) Uani 1 1 d . . . . .
O7 O 0.81155(11) -0.03757(10) 0.11395(9) 0.0276(4) Uani 1 1 d . . . . .
O8 O 0.81106(11) -0.16128(10) 0.19423(9) 0.0286(4) Uani 1 1 d . . . . .
O9 O 1.01515(11) 0.21691(10) 0.47809(9) 0.0296(4) Uani 1 1 d . . . . .
N1 N 0.66816(12) -0.32738(12) 0.93488(11) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.35628(13) -0.38169(16) 0.98667(14) 0.0433(6) Uani 1 1 d . . . . .
N3 N 0.25314(13) -0.26131(14) 0.88543(14) 0.0403(5) Uani 1 1 d . . . . .
N4 N -0.05280(12) -0.33785(12) 0.92848(11) 0.0230(4) Uani 1 1 d . . . . .
N5 N 0.68106(12) 0.84013(12) 0.07756(11) 0.0246(4) Uani 1 1 d . . . . .
N6 N 0.36829(13) 0.88701(15) 0.02105(14) 0.0418(6) Uani 1 1 d . . . . .
N7 N 0.27711(14) 0.76802(16) 0.12156(15) 0.0475(6) Uani 1 1 d . . . . .
N8 N -0.03862(12) 0.83077(12) 0.06409(11) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.62253(17) -0.26992(18) 0.88338(17) 0.0416(7) Uani 1 1 d . . . . .
H1 H 0.6529 -0.2302 0.8466 0.050 Uiso 1 1 calc R U . . .
C2 C 0.53319(17) -0.26492(18) 0.88055(17) 0.0427(7) Uani 1 1 d . . . . .
H2 H 0.5039 -0.2237 0.8417 0.051 Uiso 1 1 calc R U . . .
C3 C 0.48678(15) -0.32051(15) 0.93479(14) 0.0294(5) Uani 1 1 d . . . . .
C4 C 0.53377(17) -0.37958(19) 0.98876(17) 0.0448(7) Uani 1 1 d . . . . .
H4 H 0.5049 -0.4192 1.0271 0.054 Uiso 1 1 calc R U . . .
C5 C 0.62365(16) -0.38082(18) 0.98669(17) 0.0409(7) Uani 1 1 d . . . . .
H5 H 0.6549 -0.4221 1.0243 0.049 Uiso 1 1 calc R U . . .
C6 C 0.39081(15) -0.32023(16) 0.93533(15) 0.0302(5) Uani 1 1 d . . . . .
C7 C 0.33844(16) -0.25980(18) 0.88603(18) 0.0425(7) Uani 1 1 d . . . . .
H7 H 0.3644 -0.2154 0.8512 0.051 Uiso 1 1 calc R U . . .
C8 C 0.21865(15) -0.32384(15) 0.93618(14) 0.0268(5) Uani 1 1 d . . . . .
C9 C 0.27085(17) -0.38303(18) 0.98708(17) 0.0415(7) Uani 1 1 d . . . . .
H9 H 0.2446 -0.4261 1.0235 0.050 Uiso 1 1 calc R U . . .
C10 C -0.01018(15) -0.28274(15) 0.87533(14) 0.0281(5) Uani 1 1 d . . . . .
H10 H -0.0415 -0.2468 0.8347 0.034 Uiso 1 1 calc R U . . .
C11 C 0.07692(15) -0.27529(15) 0.87630(14) 0.0287(5) Uani 1 1 d . . . . .
H11 H 0.1037 -0.2343 0.8378 0.034 Uiso 1 1 calc R U . . .
C12 C 0.12499(14) -0.32831(14) 0.93418(13) 0.0243(5) Uani 1 1 d . . . . .
C13 C 0.08156(15) -0.38703(15) 0.98870(14) 0.0267(5) Uani 1 1 d . . . . .
H13 H 0.1116 -0.4251 1.0290 0.032 Uiso 1 1 calc R U . . .
C14 C -0.00588(15) -0.38907(14) 0.98325(13) 0.0253(5) Uani 1 1 d . . . . .
H14 H -0.0344 -0.4295 1.0209 0.030 Uiso 1 1 calc R U . . .
C15 C 0.63292(15) 0.89071(15) 0.02335(14) 0.0286(5) Uani 1 1 d . . . . .
H15 H 0.6603 0.9312 -0.0153 0.034 Uiso 1 1 calc R U . . .
C16 C 0.54544(15) 0.88711(16) 0.02075(14) 0.0298(5) Uani 1 1 d . . . . .
H16 H 0.5142 0.9237 -0.0196 0.036 Uiso 1 1 calc R U . . .
C17 C 0.50337(15) 0.82986(15) 0.07723(14) 0.0284(5) Uani 1 1 d . . . . .
C18 C 0.55270(16) 0.77774(18) 0.13407(15) 0.0369(6) Uani 1 1 d . . . . .
H18 H 0.5267 0.7376 0.1742 0.044 Uiso 1 1 calc R U . . .
C19 C 0.64048(16) 0.78504(17) 0.13154(14) 0.0333(6) Uani 1 1 d . . . . .
H19 H 0.6737 0.7486 0.1706 0.040 Uiso 1 1 calc R U . . .
C20 C 0.40907(15) 0.82716(15) 0.07445(14) 0.0288(5) Uani 1 1 d . . . . .
C21 C 0.36217(18) 0.7677(2) 0.12400(19) 0.0506(8) Uani 1 1 d . . . . .
H21 H 0.3924 0.7249 0.1612 0.061 Uiso 1 1 calc R U . . .
C22 C 0.23695(15) 0.82779(15) 0.06844(14) 0.0272(5) Uani 1 1 d . . . . .
C23 C 0.28359(17) 0.88653(18) 0.01808(17) 0.0406(6) Uani 1 1 d . . . . .
H23 H 0.2536 0.9281 -0.0201 0.049 Uiso 1 1 calc R U . . .
C24 C 0.00611(15) 0.88331(16) 0.01058(14) 0.0291(5) Uani 1 1 d . . . . .
H24 H -0.0250 0.9218 -0.0288 0.035 Uiso 1 1 calc R U . . .
C25 C 0.09477(15) 0.88507(16) 0.00897(14) 0.0298(5) Uani 1 1 d . . . . .
H25 H 0.1232 0.9240 -0.0304 0.036 Uiso 1 1 calc R U . . .
C26 C 0.14184(15) 0.82910(14) 0.06569(13) 0.0252(5) Uani 1 1 d . . . . .
C27 C 0.09634(16) 0.77377(17) 0.12126(16) 0.0358(6) Uani 1 1 d . . . . .
H27 H 0.1258 0.7345 0.1612 0.043 Uiso 1 1 calc R U . . .
C28 C 0.00725(16) 0.77638(17) 0.11786(15) 0.0347(6) Uani 1 1 d . . . . .
H28 H -0.0228 0.7374 0.1558 0.042 Uiso 1 1 calc R U . . .
C29 C 0.81388(14) -0.13325(14) 0.90148(12) 0.0211(4) Uani 1 1 d . . . . .
C30 C 0.83118(15) -0.08448(14) 0.81970(13) 0.0258(5) Uani 1 1 d . . . . .
C31 C 0.83016(17) -0.12376(16) 0.75464(14) 0.0318(5) Uani 1 1 d . . . . .
H31 H 0.8169 -0.1806 0.7625 0.038 Uiso 1 1 calc R U . . .
C32 C 0.84838(18) -0.07990(16) 0.67940(14) 0.0340(6) Uani 1 1 d . . . . .
H32 H 0.8490 -0.1078 0.6359 0.041 Uiso 1 1 calc R U . . .
C33 C 0.86593(18) 0.00450(16) 0.66543(14) 0.0340(6) Uani 1 1 d . . . . .
C34 C 0.8665(2) 0.04264(18) 0.73114(15) 0.0493(8) Uani 1 1 d . . . . .
H34 H 0.8783 0.1000 0.7237 0.059 Uiso 1 1 calc R U . . .
C35 C 0.8503(2) -0.00184(17) 0.80630(15) 0.0443(7) Uani 1 1 d . . . . .
H35 H 0.8523 0.0250 0.8500 0.053 Uiso 1 1 calc R U . . .
C36 C 0.88699(18) 0.04997(15) 0.58372(13) 0.0320(6) Uani 1 1 d . . . . .
C37 C 0.85958(18) 0.02509(15) 0.51972(14) 0.0342(6) Uani 1 1 d . . . . .
H37 H 0.8229 -0.0181 0.5294 0.041 Uiso 1 1 calc R U . . .
C38 C 0.88419(18) 0.06132(15) 0.44254(14) 0.0318(6) Uani 1 1 d . . . . .
C39 C 0.93565(17) 0.12667(15) 0.42880(14) 0.0303(5) Uani 1 1 d . . . . .
H39 H 0.9536 0.1523 0.3764 0.036 Uiso 1 1 calc R U . . .
C40 C 0.96032(16) 0.15391(14) 0.49161(13) 0.0275(5) Uani 1 1 d . . . . .
C41 C 0.93733(17) 0.11619(15) 0.56861(13) 0.0305(5) Uani 1 1 d . . . . .
H41 H 0.9558 0.1354 0.6110 0.037 Uiso 1 1 calc R U . . .
C42 C 0.86052(18) 0.02705(16) 0.37594(14) 0.0330(6) Uani 1 1 d . . . . .
C43 C 0.85652(18) -0.06009(16) 0.38434(14) 0.0341(6) Uani 1 1 d . . . . .
H43 H 0.8652 -0.0967 0.4336 0.041 Uiso 1 1 calc R U . . .
C44 C 0.84002(18) -0.09440(16) 0.32198(14) 0.0334(6) Uani 1 1 d . . . . .
H44 H 0.8374 -0.1542 0.3286 0.040 Uiso 1 1 calc R U . . .
C45 C 0.82723(17) -0.04172(15) 0.24965(13) 0.0291(5) Uani 1 1 d . . . . .
C46 C 0.8289(2) 0.04569(16) 0.24125(14) 0.0378(6) Uani 1 1 d . . . . .
H46 H 0.8186 0.0824 0.1924 0.045 Uiso 1 1 calc R U . . .
C47 C 0.8457(2) 0.07963(16) 0.30368(15) 0.0396(6) Uani 1 1 d . . . . .
H47 H 0.8470 0.1397 0.2973 0.047 Uiso 1 1 calc R U . . .
C48 C 0.81487(15) -0.08188(14) 0.18182(13) 0.0239(5) Uani 1 1 d . . . . .
C49 C 0.96740(16) 0.30010(14) 0.47595(13) 0.0273(5) Uani 1 1 d . . . . .
C50 C 0.95238(17) 0.33628(15) 0.54346(13) 0.0313(5) Uani 1 1 d . . . . .
H50 H 0.9733 0.3042 0.5910 0.038 Uiso 1 1 calc R U . . .
C51 C 0.90680(18) 0.41947(15) 0.54179(13) 0.0323(6) Uani 1 1 d . . . . .
C52 C 0.87784(18) 0.46505(15) 0.47028(14) 0.0328(6) Uani 1 1 d . . . . .
H52 H 0.8451 0.5215 0.4687 0.039 Uiso 1 1 calc R U . . .
C53 C 0.89570(17) 0.42988(15) 0.40150(14) 0.0311(5) Uani 1 1 d . . . . .
C54 C 0.94023(17) 0.34592(15) 0.40524(13) 0.0305(5) Uani 1 1 d . . . . .
H54 H 0.9520 0.3201 0.3594 0.037 Uiso 1 1 calc R U . . .
C55 C 0.88921(18) 0.46061(15) 0.61325(14) 0.0330(6) Uani 1 1 d . . . . .
C56 C 0.8788(3) 0.41245(17) 0.68843(15) 0.0559(9) Uani 1 1 d . . . . .
H56 H 0.8829 0.3516 0.6949 0.067 Uiso 1 1 calc R U . . .
C57 C 0.8626(2) 0.45197(18) 0.75433(15) 0.0538(9) Uani 1 1 d . . . . .
H57 H 0.8560 0.4178 0.8054 0.065 Uiso 1 1 calc R U . . .
C58 C 0.85586(16) 0.53973(15) 0.74665(13) 0.0280(5) Uani 1 1 d . . . . .
C59 C 0.86592(18) 0.58827(16) 0.67198(14) 0.0326(6) Uani 1 1 d . . . . .
H59 H 0.8613 0.6491 0.6657 0.039 Uiso 1 1 calc R U . . .
C60 C 0.88263(19) 0.54911(16) 0.60647(14) 0.0367(6) Uani 1 1 d . . . . .
H60 H 0.8898 0.5835 0.5556 0.044 Uiso 1 1 calc R U . . .
C61 C 0.83586(14) 0.58411(14) 0.81711(12) 0.0234(5) Uani 1 1 d . . . . .
C62 C 0.87137(17) 0.48249(15) 0.32456(13) 0.0311(5) Uani 1 1 d . . . . .
C63 C 0.8545(2) 0.44439(16) 0.26394(14) 0.0402(7) Uani 1 1 d . . . . .
H63 H 0.8553 0.3838 0.2724 0.048 Uiso 1 1 calc R U . . .
C64 C 0.83653(19) 0.49360(16) 0.19182(14) 0.0375(6) Uani 1 1 d . . . . .
H64 H 0.8251 0.4664 0.1513 0.045 Uiso 1 1 calc R U . . .
C65 C 0.83490(15) 0.58169(14) 0.17768(13) 0.0248(5) Uani 1 1 d . . . . .
C66 C 0.84950(17) 0.62043(15) 0.23891(13) 0.0302(5) Uani 1 1 d . . . . .
H66 H 0.8469 0.6812 0.2309 0.036 Uiso 1 1 calc R U . . .
C67 C 0.86759(18) 0.57135(16) 0.31086(14) 0.0338(6) Uani 1 1 d . . . . .
H67 H 0.8776 0.5988 0.3518 0.041 Uiso 1 1 calc R U . . .
C68 C 0.82259(14) 0.63505(14) 0.09791(12) 0.0210(4) Uani 1 1 d . . . . .


_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 O1 2.0315(15) . ?
Co1 O6 2.0572(15) 1_546 ?
Co1 N1 2.1452(18) . ?
Co1 O4 2.1463(15) 1_545 ?
Co1 N4 2.1535(18) 1_655 ?
Co1 O3 2.2214(16) 1_545 ?
Co1 C61 2.514(2) 1_545 ?
Co2 O5 1.9968(15) . ?
Co2 O2 2.0272(15) 1_564 ?
Co2 O8 2.1324(15) 1_565 ?
Co2 N5 2.1450(18) . ?
Co2 N8 2.1647(19) 1_655 ?
Co2 O7 2.2229(15) 1_565 ?
Co2 C48 2.494(2) 1_565 ?
O1 C29 1.253(3) . ?
O2 C29 1.261(3) . ?
O2 Co2 2.0271(15) 1_546 ?
O3 C61 1.259(3) . ?
O3 Co1 2.2214(16) 1_565 ?
O4 C61 1.255(3) . ?
O4 Co1 2.1463(15) 1_565 ?
O5 C68 1.250(3) . ?
O6 C68 1.263(3) . ?
O6 Co1 2.0572(15) 1_564 ?
O7 C48 1.256(3) . ?
O7 Co2 2.2228(15) 1_545 ?
O8 C48 1.258(3) . ?
O8 Co2 2.1325(15) 1_545 ?
O9 C49 1.398(3) . ?
O9 C40 1.401(3) . ?
N1 C5 1.328(3) . ?
N1 C1 1.330(3) . ?
N2 C6 1.330(3) . ?
N2 C9 1.331(3) . ?
N3 C7 1.332(3) . ?
N3 C8 1.336(3) . ?
N4 C14 1.335(3) . ?
N4 C10 1.340(3) . ?
N4 Co1 2.1535(18) 1_455 ?
N5 C19 1.331(3) . ?
N5 C15 1.335(3) . ?
N6 C23 1.327(3) . ?
N6 C20 1.334(3) . ?
N7 C22 1.326(3) . ?
N7 C21 1.328(3) . ?
N8 C24 1.335(3) . ?
N8 C28 1.335(3) . ?
N8 Co2 2.1648(19) 1_455 ?
C1 C2 1.384(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 C6 1.490(3) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 C12 1.476(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 C20 1.482(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 C26 1.482(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.497(3) . ?
C30 C35 1.377(3) . ?
C30 C31 1.402(3) . ?
C31 C32 1.377(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(3) . ?
C33 C36 1.486(3) . ?
C34 C35 1.375(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.393(3) . ?
C36 C37 1.396(3) . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(3) . ?
C38 C42 1.490(3) . ?
C39 C40 1.377(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(3) . ?
C42 C47 1.392(3) . ?
C43 C44 1.381(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 C48 1.500(3) . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 Co2 2.494(2) 1_545 ?
C49 C54 1.382(3) . ?
C49 C50 1.382(3) . ?
C50 C51 1.387(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(3) . ?
C51 C55 1.488(3) . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(3) . ?
C53 C62 1.493(3) . ?
C54 H54 0.9500 . ?
C55 C60 1.385(3) . ?
C55 C56 1.387(4) . ?
C56 C57 1.387(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.371(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(3) . ?
C58 C61 1.503(3) . ?
C59 C60 1.378(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 Co1 2.514(2) 1_565 ?
C62 C67 1.388(3) . ?
C62 C63 1.393(3) . ?
C63 C64 1.380(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(3) . ?
C65 C68 1.498(3) . ?
C66 C67 1.377(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?

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
O1 Co1 O6 118.76(6) . 1_546 ?
O1 Co1 N1 87.20(7) . . ?
O6 Co1 N1 88.87(7) 1_546 . ?
O1 Co1 O4 89.84(6) . 1_545 ?
O6 Co1 O4 151.40(6) 1_546 1_545 ?
N1 Co1 O4 92.63(7) . 1_545 ?
O1 Co1 N4 90.39(7) . 1_655 ?
O6 Co1 N4 91.28(6) 1_546 1_655 ?
N1 Co1 N4 177.33(7) . 1_655 ?
O4 Co1 N4 88.50(7) 1_545 1_655 ?
O1 Co1 O3 149.51(6) . 1_545 ?
O6 Co1 O3 91.49(6) 1_546 1_545 ?
N1 Co1 O3 89.87(7) . 1_545 ?
O4 Co1 O3 59.97(6) 1_545 1_545 ?
N4 Co1 O3 92.80(6) 1_655 1_545 ?
O1 Co1 C61 119.72(7) . 1_545 ?
O6 Co1 C61 121.48(7) 1_546 1_545 ?
N1 Co1 C61 92.05(7) . 1_545 ?
O4 Co1 C61 29.94(7) 1_545 1_545 ?
N4 Co1 C61 90.14(7) 1_655 1_545 ?
O3 Co1 C61 30.04(6) 1_545 1_545 ?
O5 Co2 O2 115.66(6) . 1_564 ?
O5 Co2 O8 92.61(6) . 1_565 ?
O2 Co2 O8 151.49(6) 1_564 1_565 ?
O5 Co2 N5 89.23(7) . . ?
O2 Co2 N5 92.81(7) 1_564 . ?
O8 Co2 N5 91.06(7) 1_565 . ?
O5 Co2 N8 87.74(7) . 1_655 ?
O2 Co2 N8 88.23(7) 1_564 1_655 ?
O8 Co2 N8 89.38(7) 1_565 1_655 ?
N5 Co2 N8 176.95(7) . 1_655 ?
O5 Co2 O7 152.28(6) . 1_565 ?
O2 Co2 O7 91.17(6) 1_564 1_565 ?
O8 Co2 O7 60.32(6) 1_565 1_565 ?
N5 Co2 O7 96.62(7) . 1_565 ?
N8 Co2 O7 86.21(7) 1_655 1_565 ?
O5 Co2 C48 122.30(7) . 1_565 ?
O2 Co2 C48 121.23(7) 1_564 1_565 ?
O8 Co2 C48 30.29(7) 1_565 1_565 ?
N5 Co2 C48 96.68(7) . 1_565 ?
N8 Co2 C48 85.21(7) 1_655 1_565 ?
O7 Co2 C48 30.18(6) 1_565 1_565 ?
C29 O1 Co1 152.39(15) . . ?
C29 O2 Co2 122.33(14) . 1_546 ?
C61 O3 Co1 87.96(13) . 1_565 ?
C61 O4 Co1 91.48(13) . 1_565 ?
C68 O5 Co2 160.46(15) . . ?
C68 O6 Co1 118.74(14) . 1_564 ?
C48 O7 Co2 86.95(13) . 1_545 ?
C48 O8 Co2 90.96(13) . 1_545 ?
C49 O9 C40 112.23(18) . . ?
C5 N1 C1 116.9(2) . . ?
C5 N1 Co1 121.95(16) . . ?
C1 N1 Co1 121.10(16) . . ?
C6 N2 C9 117.2(2) . . ?
C7 N3 C8 116.9(2) . . ?
C14 N4 C10 116.43(19) . . ?
C14 N4 Co1 122.04(15) . 1_455 ?
C10 N4 Co1 121.32(15) . 1_455 ?
C19 N5 C15 116.90(19) . . ?
C19 N5 Co2 121.56(15) . . ?
C15 N5 Co2 121.26(15) . . ?
C23 N6 C20 117.4(2) . . ?
C22 N7 C21 117.2(2) . . ?
C24 N8 C28 116.6(2) . . ?
C24 N8 Co2 122.44(15) . 1_455 ?
C28 N8 Co2 120.80(15) . 1_455 ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 117.1(2) . . ?
C4 C3 C6 119.9(2) . . ?
C2 C3 C6 123.0(2) . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 120.4(2) . . ?
N2 C6 C3 116.5(2) . . ?
C7 C6 C3 123.1(2) . . ?
N3 C7 C6 122.7(2) . . ?
N3 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
N3 C8 C9 120.3(2) . . ?
N3 C8 C12 117.5(2) . . ?
C9 C8 C12 122.2(2) . . ?
N2 C9 C8 122.5(2) . . ?
N2 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N4 C10 C11 123.6(2) . . ?
N4 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 117.2(2) . . ?
C11 C12 C8 121.2(2) . . ?
C13 C12 C8 121.6(2) . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N4 C14 C13 124.2(2) . . ?
N4 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
N5 C15 C16 123.2(2) . . ?
N5 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C20 123.3(2) . . ?
C16 C17 C20 119.3(2) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N5 C19 C18 123.8(2) . . ?
N5 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N6 C20 C21 119.6(2) . . ?
N6 C20 C17 116.3(2) . . ?
C21 C20 C17 124.1(2) . . ?
N7 C21 C20 122.9(2) . . ?
N7 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
N7 C22 C23 120.2(2) . . ?
N7 C22 C26 117.6(2) . . ?
C23 C22 C26 122.2(2) . . ?
N6 C23 C22 122.7(2) . . ?
N6 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
N8 C24 C25 124.0(2) . . ?
N8 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 117.5(2) . . ?
C27 C26 C22 120.2(2) . . ?
C25 C26 C22 122.3(2) . . ?
C26 C27 C28 119.3(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
N8 C28 C27 123.6(2) . . ?
N8 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
O1 C29 O2 124.7(2) . . ?
O1 C29 C30 118.49(18) . . ?
O2 C29 C30 116.78(19) . . ?
C35 C30 C31 118.5(2) . . ?
C35 C30 C29 121.6(2) . . ?
C31 C30 C29 119.9(2) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 121.7(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 117.4(2) . . ?
C32 C33 C36 120.7(2) . . ?
C34 C33 C36 121.8(2) . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C30 121.4(2) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C41 C36 C37 118.2(2) . . ?
C41 C36 C33 121.1(2) . . ?
C37 C36 C33 120.7(2) . . ?
C38 C37 C36 122.1(2) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 118.6(2) . . ?
C37 C38 C42 120.3(2) . . ?
C39 C38 C42 121.0(2) . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 121.5(2) . . ?
C39 C40 O9 119.9(2) . . ?
C41 C40 O9 118.5(2) . . ?
C40 C41 C36 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
C43 C42 C47 118.5(2) . . ?
C43 C42 C38 119.7(2) . . ?
C47 C42 C38 121.8(2) . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.4(2) . . ?
C46 C45 C48 121.7(2) . . ?
C44 C45 C48 118.9(2) . . ?
C47 C46 C45 120.1(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C42 120.9(2) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
O7 C48 O8 121.16(19) . . ?
O7 C48 C45 120.4(2) . . ?
O8 C48 C45 118.37(19) . . ?
O7 C48 Co2 62.87(11) . 1_545 ?
O8 C48 Co2 58.75(11) . 1_545 ?
C45 C48 Co2 170.46(17) . 1_545 ?
C54 C49 C50 121.5(2) . . ?
C54 C49 O9 119.1(2) . . ?
C50 C49 O9 119.4(2) . . ?
C49 C50 C51 120.0(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 118.2(2) . . ?
C50 C51 C55 121.6(2) . . ?
C52 C51 C55 120.1(2) . . ?
C53 C52 C51 121.8(2) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 118.6(2) . . ?
C54 C53 C62 120.5(2) . . ?
C52 C53 C62 120.8(2) . . ?
C49 C54 C53 119.7(2) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C60 C55 C56 117.7(2) . . ?
C60 C55 C51 120.6(2) . . ?
C56 C55 C51 121.7(2) . . ?
C55 C56 C57 120.9(2) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 120.8(2) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 118.8(2) . . ?
C57 C58 C61 121.6(2) . . ?
C59 C58 C61 119.5(2) . . ?
C60 C59 C58 120.5(2) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C55 121.3(2) . . ?
C59 C60 H60 119.3 . . ?
C55 C60 H60 119.3 . . ?
O4 C61 O3 120.55(19) . . ?
O4 C61 C58 118.80(19) . . ?
O3 C61 C58 120.7(2) . . ?
O4 C61 Co1 58.58(11) . 1_565 ?
O3 C61 Co1 62.00(11) . 1_565 ?
C58 C61 Co1 176.72(17) . 1_565 ?
C67 C62 C63 118.1(2) . . ?
C67 C62 C53 120.3(2) . . ?
C63 C62 C53 121.6(2) . . ?
C64 C63 C62 120.8(2) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 121.0(2) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C66 118.4(2) . . ?
C64 C65 C68 121.7(2) . . ?
C66 C65 C68 119.9(2) . . ?
C67 C66 C65 120.6(2) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C62 121.1(2) . . ?
C66 C67 H67 119.5 . . ?
C62 C67 H67 119.5 . . ?
O5 C68 O6 123.8(2) . . ?
O5 C68 C65 117.47(18) . . ?
O6 C68 C65 118.69(19) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.4(4) . . . . ?
Co1 N1 C1 C2 176.4(2) . . . . ?
N1 C1 C2 C3 1.7(5) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C6 -179.2(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C6 C3 C4 C5 178.5(3) . . . . ?
C1 N1 C5 C4 0.5(4) . . . . ?
Co1 N1 C5 C4 -177.3(2) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C9 N2 C6 C7 1.2(4) . . . . ?
C9 N2 C6 C3 -179.1(2) . . . . ?
C4 C3 C6 N2 -3.5(4) . . . . ?
C2 C3 C6 N2 174.7(3) . . . . ?
C4 C3 C6 C7 176.2(3) . . . . ?
C2 C3 C6 C7 -5.6(4) . . . . ?
C8 N3 C7 C6 1.1(4) . . . . ?
N2 C6 C7 N3 -2.1(5) . . . . ?
C3 C6 C7 N3 178.2(3) . . . . ?
C7 N3 C8 C9 0.7(4) . . . . ?
C7 N3 C8 C12 -177.8(2) . . . . ?
C6 N2 C9 C8 0.5(4) . . . . ?
N3 C8 C9 N2 -1.5(4) . . . . ?
C12 C8 C9 N2 176.9(3) . . . . ?
C14 N4 C10 C11 -1.9(3) . . . . ?
Co1 N4 C10 C11 172.91(18) 1_455 . . . ?
N4 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C10 C11 C12 C8 178.5(2) . . . . ?
N3 C8 C12 C11 6.6(3) . . . . ?
C9 C8 C12 C11 -171.9(2) . . . . ?
N3 C8 C12 C13 -175.1(2) . . . . ?
C9 C8 C12 C13 6.5(4) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C8 C12 C13 C14 -179.1(2) . . . . ?
C10 N4 C14 C13 1.3(3) . . . . ?
Co1 N4 C14 C13 -173.49(18) 1_455 . . . ?
C12 C13 C14 N4 0.0(4) . . . . ?
C19 N5 C15 C16 -0.9(4) . . . . ?
Co2 N5 C15 C16 173.13(18) . . . . ?
N5 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C17 C20 179.3(2) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C20 C17 C18 C19 179.9(2) . . . . ?
C15 N5 C19 C18 0.1(4) . . . . ?
Co2 N5 C19 C18 -174.0(2) . . . . ?
C17 C18 C19 N5 0.5(4) . . . . ?
C23 N6 C20 C21 0.0(4) . . . . ?
C23 N6 C20 C17 -179.2(2) . . . . ?
C18 C17 C20 N6 173.6(3) . . . . ?
C16 C17 C20 N6 -6.3(4) . . . . ?
C18 C17 C20 C21 -5.6(4) . . . . ?
C16 C17 C20 C21 174.5(3) . . . . ?
C22 N7 C21 C20 0.8(5) . . . . ?
N6 C20 C21 N7 -0.9(5) . . . . ?
C17 C20 C21 N7 178.3(3) . . . . ?
C21 N7 C22 C23 0.2(4) . . . . ?
C21 N7 C22 C26 -179.6(3) . . . . ?
C20 N6 C23 C22 0.9(4) . . . . ?
N7 C22 C23 N6 -1.1(4) . . . . ?
C26 C22 C23 N6 178.7(3) . . . . ?
C28 N8 C24 C25 -1.1(4) . . . . ?
Co2 N8 C24 C25 173.95(19) 1_455 . . . ?
N8 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C24 C25 C26 C22 -179.3(2) . . . . ?
N7 C22 C26 C27 5.0(4) . . . . ?
C23 C22 C26 C27 -174.7(3) . . . . ?
N7 C22 C26 C25 -175.5(2) . . . . ?
C23 C22 C26 C25 4.7(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C22 C26 C27 C28 179.6(2) . . . . ?
C24 N8 C28 C27 1.5(4) . . . . ?
Co2 N8 C28 C27 -173.6(2) 1_455 . . . ?
C26 C27 C28 N8 -1.1(4) . . . . ?
Co1 O1 C29 O2 -78.2(4) . . . . ?
Co1 O1 C29 C30 101.9(3) . . . . ?
Co2 O2 C29 O1 7.2(3) 1_546 . . . ?
Co2 O2 C29 C30 -172.93(14) 1_546 . . . ?
O1 C29 C30 C35 172.7(2) . . . . ?
O2 C29 C30 C35 -7.2(3) . . . . ?
O1 C29 C30 C31 -8.8(3) . . . . ?
O2 C29 C30 C31 171.3(2) . . . . ?
C35 C30 C31 C32 0.2(4) . . . . ?
C29 C30 C31 C32 -178.3(2) . . . . ?
C30 C31 C32 C33 -1.7(4) . . . . ?
C31 C32 C33 C34 1.6(4) . . . . ?
C31 C32 C33 C36 178.9(3) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C36 C33 C34 C35 -177.4(3) . . . . ?
C33 C34 C35 C30 -1.3(5) . . . . ?
C31 C30 C35 C34 1.2(4) . . . . ?
C29 C30 C35 C34 179.7(3) . . . . ?
C32 C33 C36 C41 -154.0(3) . . . . ?
C34 C33 C36 C41 23.3(4) . . . . ?
C32 C33 C36 C37 23.5(4) . . . . ?
C34 C33 C36 C37 -159.2(3) . . . . ?
C41 C36 C37 C38 3.0(4) . . . . ?
C33 C36 C37 C38 -174.6(2) . . . . ?
C36 C37 C38 C39 -2.1(4) . . . . ?
C36 C37 C38 C42 174.2(2) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C42 C38 C39 C40 -176.6(2) . . . . ?
C38 C39 C40 C41 1.9(4) . . . . ?
C38 C39 C40 O9 177.3(2) . . . . ?
C49 O9 C40 C39 93.5(3) . . . . ?
C49 O9 C40 C41 -91.0(2) . . . . ?
C39 C40 C41 C36 -1.0(4) . . . . ?
O9 C40 C41 C36 -176.4(2) . . . . ?
C37 C36 C41 C40 -1.4(4) . . . . ?
C33 C36 C41 C40 176.2(2) . . . . ?
C37 C38 C42 C43 -33.0(4) . . . . ?
C39 C38 C42 C43 143.2(3) . . . . ?
C37 C38 C42 C47 149.7(3) . . . . ?
C39 C38 C42 C47 -34.1(4) . . . . ?
C47 C42 C43 C44 1.4(4) . . . . ?
C38 C42 C43 C44 -176.0(3) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C44 C45 C46 -1.6(4) . . . . ?
C43 C44 C45 C48 176.3(2) . . . . ?
C44 C45 C46 C47 1.8(4) . . . . ?
C48 C45 C46 C47 -176.1(3) . . . . ?
C45 C46 C47 C42 -0.4(5) . . . . ?
C43 C42 C47 C46 -1.2(4) . . . . ?
C38 C42 C47 C46 176.1(3) . . . . ?
Co2 O7 C48 O8 -7.7(2) 1_545 . . . ?
Co2 O7 C48 C45 169.8(2) 1_545 . . . ?
Co2 O8 C48 O7 8.0(2) 1_545 . . . ?
Co2 O8 C48 C45 -169.52(19) 1_545 . . . ?
C46 C45 C48 O7 4.8(4) . . . . ?
C44 C45 C48 O7 -173.2(2) . . . . ?
C46 C45 C48 O8 -177.7(2) . . . . ?
C44 C45 C48 O8 4.4(3) . . . . ?
C40 O9 C49 C54 -87.8(3) . . . . ?
C40 O9 C49 C50 95.5(2) . . . . ?
C54 C49 C50 C51 2.0(4) . . . . ?
O9 C49 C50 C51 178.6(2) . . . . ?
C49 C50 C51 C52 -0.7(4) . . . . ?
C49 C50 C51 C55 179.9(2) . . . . ?
C50 C51 C52 C53 -1.7(4) . . . . ?
C55 C51 C52 C53 177.7(2) . . . . ?
C51 C52 C53 C54 2.8(4) . . . . ?
C51 C52 C53 C62 -174.4(2) . . . . ?
C50 C49 C54 C53 -0.9(4) . . . . ?
O9 C49 C54 C53 -177.5(2) . . . . ?
C52 C53 C54 C49 -1.4(4) . . . . ?
C62 C53 C54 C49 175.7(2) . . . . ?
C50 C51 C55 C60 149.8(3) . . . . ?
C52 C51 C55 C60 -29.6(4) . . . . ?
C50 C51 C55 C56 -30.3(4) . . . . ?
C52 C51 C55 C56 150.3(3) . . . . ?
C60 C55 C56 C57 -0.1(5) . . . . ?
C51 C55 C56 C57 179.9(3) . . . . ?
C55 C56 C57 C58 0.4(6) . . . . ?
C56 C57 C58 C59 -0.2(5) . . . . ?
C56 C57 C58 C61 178.3(3) . . . . ?
C57 C58 C59 C60 -0.2(4) . . . . ?
C61 C58 C59 C60 -178.8(2) . . . . ?
C58 C59 C60 C55 0.5(4) . . . . ?
C56 C55 C60 C59 -0.3(4) . . . . ?
C51 C55 C60 C59 179.7(3) . . . . ?
Co1 O4 C61 O3 2.2(2) 1_565 . . . ?
Co1 O4 C61 C58 -177.74(18) 1_565 . . . ?
Co1 O3 C61 O4 -2.1(2) 1_565 . . . ?
Co1 O3 C61 C58 177.81(19) 1_565 . . . ?
C57 C58 C61 O4 -177.8(3) . . . . ?
C59 C58 C61 O4 0.7(3) . . . . ?
C57 C58 C61 O3 2.3(4) . . . . ?
C59 C58 C61 O3 -179.2(2) . . . . ?
C54 C53 C62 C67 -148.6(3) . . . . ?
C52 C53 C62 C67 28.5(4) . . . . ?
C54 C53 C62 C63 29.4(4) . . . . ?
C52 C53 C62 C63 -153.5(3) . . . . ?
C67 C62 C63 C64 1.5(4) . . . . ?
C53 C62 C63 C64 -176.6(3) . . . . ?
C62 C63 C64 C65 0.1(5) . . . . ?
C63 C64 C65 C66 -1.7(4) . . . . ?
C63 C64 C65 C68 175.1(3) . . . . ?
C64 C65 C66 C67 1.9(4) . . . . ?
C68 C65 C66 C67 -175.0(2) . . . . ?
C65 C66 C67 C62 -0.3(4) . . . . ?
C63 C62 C67 C66 -1.3(4) . . . . ?
C53 C62 C67 C66 176.8(2) . . . . ?
Co2 O5 C68 O6 78.7(5) . . . . ?
Co2 O5 C68 C65 -104.6(4) . . . . ?
Co1 O6 C68 O5 9.0(3) 1_564 . . . ?
Co1 O6 C68 C65 -167.69(14) 1_564 . . . ?
C64 C65 C68 O5 -166.4(2) . . . . ?
C66 C65 C68 O5 10.4(3) . . . . ?
C64 C65 C68 O6 10.4(3) . . . . ?
C66 C65 C68 O6 -172.8(2) . . . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.052




####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2061323'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H46 Co2 N4 O9'
_chemical_formula_weight         1228.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6671 2.8827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   15.6949(7)
_cell_length_b                   16.2787(7)
_cell_length_c                   17.4503(8)
_cell_angle_alpha                78.711(2)
_cell_angle_beta                 80.290(2)
_cell_angle_gamma                72.523(2)
_cell_volume                     4141.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.408
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58909
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         54.165
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15185
_reflns_number_gt                11524
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1538P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15185
_refine_ls_number_parameters     784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2133
_refine_ls_wR_factor_gt          0.2005
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 1.15031(3) 1.33368(2) 0.06999(2) 0.03623(14) Uani 1 1 d . . . . .
Co2 Co 1.16115(3) 0.15646(2) 0.92596(2) 0.03703(14) Uani 1 1 d . . . . .
O1 O 0.98986(15) 0.79616(12) 0.52022(11) 0.0522(5) Uani 1 1 d . . . . .
O2 O 1.13367(15) 0.33304(12) 0.19586(11) 0.0470(5) Uani 1 1 d . . . . .
O3 O 1.12155(14) 0.45599(12) 0.11582(11) 0.0464(5) Uani 1 1 d . . . . .
O4 O 1.15613(14) 1.09764(12) 0.03984(11) 0.0434(5) Uani 1 1 d . . . . .
O5 O 1.18546(14) 1.20214(12) 0.08746(11) 0.0435(5) Uani 1 1 d . . . . .
O6 O 1.17689(15) 1.15603(13) 0.80071(12) 0.0497(5) Uani 1 1 d . . . . .
O7 O 1.18479(15) 1.03248(13) 0.88026(11) 0.0490(5) Uani 1 1 d . . . . .
O8 O 1.15779(13) 0.39201(12) 0.95533(11) 0.0436(5) Uani 1 1 d . . . . .
O9 O 1.12640(14) 0.28729(12) 0.90951(11) 0.0449(5) Uani 1 1 d . . . . .
N1 N 1.02033(16) 0.16925(16) 0.93274(14) 0.0427(6) Uani 1 1 d . . . . .
N2 N 0.29874(17) 0.15155(16) 0.92128(14) 0.0440(6) Uani 1 1 d . . . . .
N3 N 1.01198(16) 1.33974(15) 0.07496(14) 0.0412(5) Uani 1 1 d . . . . .
N4 N 0.28910(17) 1.32595(16) 0.06566(14) 0.0425(6) Uani 1 1 d . . . . .
C1 C 1.1230(2) 0.41397(18) 0.18435(17) 0.0412(6) Uani 1 1 d . . . . .
C2 C 1.1151(2) 0.45943(19) 0.25264(17) 0.0446(7) Uani 1 1 d . . . . .
C3 C 1.1113(3) 0.5472(2) 0.24282(17) 0.0549(8) Uani 1 1 d . . . . .
H3 H 1.112549 0.579971 0.191432 0.066 Uiso 1 1 calc R U . . .
C4 C 1.1058(3) 0.5872(2) 0.30722(17) 0.0564(9) Uani 1 1 d . . . . .
H4 H 1.104778 0.646936 0.299185 0.068 Uiso 1 1 calc R U . . .
C5 C 1.1017(2) 0.54159(19) 0.38385(17) 0.0522(8) Uani 1 1 d . . . . .
C6 C 1.1054(3) 0.4532(2) 0.39296(17) 0.0569(9) Uani 1 1 d . . . . .
H6 H 1.102382 0.420540 0.444332 0.068 Uiso 1 1 calc R U . . .
C7 C 1.1134(2) 0.4126(2) 0.32851(18) 0.0533(8) Uani 1 1 d . . . . .
H7 H 1.117842 0.352153 0.336041 0.064 Uiso 1 1 calc R U . . .
C8 C 1.0914(2) 0.58320(19) 0.45425(17) 0.0530(8) Uani 1 1 d . . . . .
C9 C 1.0475(2) 0.67206(19) 0.45328(16) 0.0520(8) Uani 1 1 d . . . . .
H9 H 1.025441 0.707133 0.406630 0.062 Uiso 1 1 calc R U . . .
C10 C 1.0366(2) 0.70781(18) 0.52037(17) 0.0507(8) Uani 1 1 d . . . . .
C11 C 1.0640(2) 0.65876(19) 0.59098(17) 0.0523(8) Uani 1 1 d . . . . .
H11 H 1.054376 0.685373 0.636708 0.063 Uiso 1 1 calc R U . . .
C12 C 1.1060(2) 0.56996(19) 0.59361(17) 0.0519(8) Uani 1 1 d . . . . .
C13 C 1.1223(2) 0.5341(2) 0.52440(17) 0.0532(8) Uani 1 1 d . . . . .
H13 H 1.155242 0.474657 0.524945 0.064 Uiso 1 1 calc R U . . .
C14 C 1.1264(2) 0.51368(19) 0.66997(17) 0.0498(8) Uani 1 1 d . . . . .
C15 C 1.1392(3) 0.5474(2) 0.73389(17) 0.0568(9) Uani 1 1 d . . . . .
H15 H 1.143053 0.605630 0.726454 0.068 Uiso 1 1 calc R U . . .
C16 C 1.1462(2) 0.4976(2) 0.80720(18) 0.0523(8) Uani 1 1 d . . . . .
H16 H 1.153850 0.522229 0.849748 0.063 Uiso 1 1 calc R U . . .
C17 C 1.1423(2) 0.41194(19) 0.81992(17) 0.0432(7) Uani 1 1 d . . . . .
C18 C 1.1321(2) 0.37678(19) 0.75650(17) 0.0488(7) Uani 1 1 d . . . . .
H18 H 1.130411 0.317879 0.763868 0.059 Uiso 1 1 calc R U . . .
C19 C 1.1245(2) 0.42676(19) 0.68309(17) 0.0525(8) Uani 1 1 d . . . . .
H19 H 1.117789 0.401533 0.640547 0.063 Uiso 1 1 calc R U . . .
C20 C 1.14307(19) 0.35936(18) 0.90038(16) 0.0391(6) Uani 1 1 d . . . . .
C21 C 1.16639(19) 1.13089(17) 0.09581(16) 0.0377(6) Uani 1 1 d . . . . .
C22 C 1.1571(2) 1.08200(18) 0.17703(16) 0.0432(7) Uani 1 1 d . . . . .
C23 C 1.1554(2) 1.12050(19) 0.24224(17) 0.0476(7) Uani 1 1 d . . . . .
H23 H 1.162371 1.177617 0.234993 0.057 Uiso 1 1 calc R U . . .
C24 C 1.1437(2) 1.07587(19) 0.31692(17) 0.0521(8) Uani 1 1 d . . . . .
H24 H 1.141115 1.103583 0.360714 0.062 Uiso 1 1 calc R U . . .
C25 C 1.1356(2) 0.99058(19) 0.33036(17) 0.0523(8) Uani 1 1 d . . . . .
C26 C 1.1384(3) 0.9528(2) 0.26451(18) 0.0593(9) Uani 1 1 d . . . . .
H26 H 1.133395 0.894969 0.271680 0.071 Uiso 1 1 calc R U . . .
C27 C 1.1481(3) 0.99750(19) 0.18904(18) 0.0536(8) Uani 1 1 d . . . . .
H27 H 1.148765 0.970633 0.145199 0.064 Uiso 1 1 calc R U . . .
C28 C 1.1185(2) 0.94622(19) 0.41163(17) 0.0520(8) Uani 1 1 d . . . . .
C29 C 1.1485(2) 0.96676(19) 0.47444(17) 0.0533(8) Uani 1 1 d . . . . .
H29 H 1.185825 1.004965 0.463803 0.064 Uiso 1 1 calc R U . . .
C30 C 1.1252(2) 0.93297(19) 0.55241(17) 0.0538(8) Uani 1 1 d . . . . .
C31 C 1.0738(2) 0.87420(19) 0.56706(17) 0.0526(8) Uani 1 1 d . . . . .
H31 H 1.057210 0.849938 0.619552 0.063 Uiso 1 1 calc R U . . .
C32 C 1.0469(2) 0.85124(18) 0.50435(17) 0.0491(7) Uani 1 1 d . . . . .
C33 C 1.0677(2) 0.88617(18) 0.42761(17) 0.0522(8) Uani 1 1 d . . . . .
H33 H 1.047789 0.869712 0.385907 0.063 Uiso 1 1 calc R U . . .
C34 C 1.1472(3) 0.9659(2) 0.61805(17) 0.0562(9) Uani 1 1 d . . . . .
C35 C 1.1499(3) 1.0527(2) 0.60849(18) 0.0580(9) Uani 1 1 d . . . . .
H35 H 1.143104 1.088318 0.558582 0.070 Uiso 1 1 calc R U . . .
C36 C 1.1624(2) 1.0871(2) 0.67086(18) 0.0537(8) Uani 1 1 d . . . . .
H36 H 1.164018 1.146017 0.663530 0.064 Uiso 1 1 calc R U . . .
C37 C 1.1728(2) 1.0355(2) 0.74461(17) 0.0503(8) Uani 1 1 d . . . . .
C38 C 1.1727(3) 0.9493(2) 0.75436(19) 0.0647(10) Uani 1 1 d . . . . .
H38 H 1.181304 0.913426 0.803957 0.078 Uiso 1 1 calc R U . . .
C39 C 1.1600(3) 0.9150(2) 0.69160(19) 0.0670(11) Uani 1 1 d . . . . .
H39 H 1.159990 0.855604 0.698951 0.080 Uiso 1 1 calc R U . . .
C40 C 1.1798(2) 1.07613(19) 0.81277(17) 0.0440(7) Uani 1 1 d . . . . .
C41 C 0.9745(2) 1.2849(2) 0.12866(18) 0.0470(7) Uani 1 1 d . . . . .
H41 H 1.010088 1.246683 0.167025 0.056 Uiso 1 1 calc R U . . .
C42 C 0.8878(2) 1.2813(2) 0.13102(18) 0.0466(7) Uani 1 1 d . . . . .
H42 H 0.864911 1.242245 0.171242 0.056 Uiso 1 1 calc R U . . .
C43 C 0.8329(2) 1.33418(19) 0.07504(17) 0.0432(7) Uani 1 1 d . . . . .
C44 C 0.8719(2) 1.39098(19) 0.01918(17) 0.0434(7) Uani 1 1 d . . . . .
H44 H 0.838121 1.429520 -0.020231 0.052 Uiso 1 1 calc R U . . .
C45 C 0.9590(2) 1.39095(19) 0.02138(17) 0.0418(7) Uani 1 1 d . . . . .
H45 H 0.983461 1.429866 -0.017732 0.050 Uiso 1 1 calc R U . . .
C46 C 0.7397(2) 1.33355(19) 0.07507(18) 0.0452(7) Uani 1 1 d . . . . .
C47 C 0.6898(2) 1.3025(2) 0.1425(2) 0.0602(9) Uani 1 1 d . . . . .
H47 H 0.716600 1.281519 0.190015 0.072 Uiso 1 1 calc R U . . .
C48 C 0.6018(2) 1.3014(2) 0.1417(2) 0.0627(9) Uani 1 1 d . . . . .
H48 H 0.569607 1.280005 0.188701 0.075 Uiso 1 1 calc R U . . .
C49 C 0.5597(2) 1.3313(2) 0.0732(2) 0.0517(8) Uani 1 1 d . . . . .
C50 C 0.6093(2) 1.3631(2) 0.00588(19) 0.0497(7) Uani 1 1 d . . . . .
H50 H 0.582305 1.384350 -0.041556 0.060 Uiso 1 1 calc R U . . .
C51 C 0.6964(2) 1.3641(2) 0.00681(19) 0.0479(7) Uani 1 1 d . . . . .
H51 H 0.728075 1.386121 -0.040150 0.057 Uiso 1 1 calc R U . . .
C52 C 0.4669(2) 1.3292(2) 0.0713(2) 0.0517(8) Uani 1 1 d . . . . .
C53 C 0.4310(2) 1.2662(2) 0.1179(2) 0.0567(9) Uani 1 1 d . . . . .
H53 H 0.466094 1.222581 0.153587 0.068 Uiso 1 1 calc R U . . .
C54 C 0.3442(2) 1.2664(2) 0.1129(2) 0.0534(8) Uani 1 1 d . . . . .
H54 H 0.322042 1.221258 0.145147 0.064 Uiso 1 1 calc R U . . .
C55 C 0.3246(2) 1.3882(2) 0.0208(2) 0.0558(8) Uani 1 1 d . . . . .
H55 H 0.287767 1.432061 -0.013416 0.067 Uiso 1 1 calc R U . . .
C56 C 0.4113(2) 1.3917(2) 0.02170(19) 0.0512(8) Uani 1 1 d . . . . .
H56 H 0.432722 1.436735 -0.011502 0.061 Uiso 1 1 calc R U . . .
C57 C 0.9800(2) 0.1148(2) 0.98519(19) 0.0489(8) Uani 1 1 d . . . . .
H57 H 1.014913 0.073808 1.022628 0.059 Uiso 1 1 calc R U . . .
C58 C 0.8921(2) 0.1152(2) 0.98743(19) 0.0513(8) Uani 1 1 d . . . . .
H58 H 0.867575 0.076467 1.026663 0.062 Uiso 1 1 calc R U . . .
C59 C 0.8384(2) 0.17218(19) 0.93258(18) 0.0455(7) Uani 1 1 d . . . . .
C60 C 0.8799(2) 0.2291(2) 0.8789(2) 0.0537(8) Uani 1 1 d . . . . .
H60 H 0.846505 0.271403 0.841225 0.064 Uiso 1 1 calc R U . . .
C61 C 0.9682(2) 0.2236(2) 0.8808(2) 0.0546(8) Uani 1 1 d . . . . .
H61 H 0.994437 0.261543 0.842012 0.066 Uiso 1 1 calc R U . . .
C62 C 0.7444(2) 0.17356(19) 0.93224(18) 0.0458(7) Uani 1 1 d . . . . .
C63 C 0.6975(2) 0.1347(2) 0.9973(2) 0.0516(8) Uani 1 1 d . . . . .
H63 H 0.726389 0.108052 1.043198 0.062 Uiso 1 1 calc R U . . .
C64 C 0.6100(2) 0.1343(2) 0.9962(2) 0.0535(8) Uani 1 1 d . . . . .
H64 H 0.579692 0.107917 1.041709 0.064 Uiso 1 1 calc R U . . .
C65 C 0.5646(2) 0.1715(2) 0.9300(2) 0.0492(7) Uani 1 1 d . . . . .
C66 C 0.6115(2) 0.2118(2) 0.86505(19) 0.0559(8) Uani 1 1 d . . . . .
H66 H 0.582308 0.239386 0.819492 0.067 Uiso 1 1 calc R U . . .
C67 C 0.6984(2) 0.2122(2) 0.8662(2) 0.0557(8) Uani 1 1 d . . . . .
H67 H 0.728428 0.239322 0.821038 0.067 Uiso 1 1 calc R U . . .
C68 C 0.4728(2) 0.1662(2) 0.9268(2) 0.0517(8) Uani 1 1 d . . . . .
C69 C 0.4352(2) 0.1084(2) 0.98211(19) 0.0500(8) Uani 1 1 d . . . . .
H69 H 0.467943 0.072712 1.023380 0.060 Uiso 1 1 calc R U . . .
C70 C 0.3503(2) 0.1035(2) 0.97657(19) 0.0480(7) Uani 1 1 d . . . . .
H70 H 0.326813 0.063132 1.014741 0.058 Uiso 1 1 calc R U . . .
C71 C 0.3352(2) 0.2091(2) 0.8692(2) 0.0583(9) Uani 1 1 d . . . . .
H71 H 0.300485 0.245432 0.829393 0.070 Uiso 1 1 calc R U . . .
C72 C 0.4192(2) 0.2181(2) 0.8704(2) 0.0554(8) Uani 1 1 d . . . . .
H72 H 0.440607 0.260023 0.832472 0.067 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 O5 2.0185(18) . ?
Co1 O8 2.0403(19) 1_564 ?
Co1 N3 2.131(2) . ?
Co1 N4 2.133(2) 1_655 ?
Co1 O2 2.1661(19) 1_565 ?
Co1 O3 2.1840(19) 1_565 ?
Co1 C1 2.504(3) 1_565 ?
Co2 O9 2.0078(19) . ?
Co2 O4 2.0297(19) 1_546 ?
Co2 N2 2.125(2) 1_655 ?
Co2 N1 2.142(2) . ?
Co2 O6 2.159(2) 1_545 ?
Co2 O7 2.220(2) 1_545 ?
Co2 C40 2.507(3) 1_545 ?
O1 C10 1.404(3) . ?
O1 C32 1.408(3) . ?
O2 C1 1.257(3) . ?
O3 C1 1.256(3) . ?
O4 C21 1.259(3) . ?
O5 C21 1.258(3) . ?
O6 C40 1.264(3) . ?
O7 C40 1.252(3) . ?
O8 C20 1.266(3) . ?
O9 C20 1.252(3) . ?
N1 C61 1.333(4) . ?
N1 C57 1.360(4) . ?
N2 C70 1.336(4) . ?
N2 C71 1.359(4) . ?
N3 C45 1.342(4) . ?
N3 C41 1.350(4) . ?
N4 C54 1.339(4) . ?
N4 C55 1.353(4) . ?
C1 C2 1.491(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.393(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(4) . ?
C5 C8 1.479(4) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.398(4) . ?
C8 C9 1.401(4) . ?
C9 C10 1.370(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C12 C14 1.486(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.397(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 C20 1.494(4) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.491(4) . ?
C22 C23 1.396(4) . ?
C22 C27 1.396(4) . ?
C23 C24 1.374(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(4) . ?
C25 C28 1.480(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.395(4) . ?
C28 C33 1.399(4) . ?
C29 C30 1.395(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 C34 1.484(4) . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(4) . ?
C33 H33 0.9500 . ?
C34 C39 1.395(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.383(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(4) . ?
C37 C40 1.503(4) . ?
C38 C39 1.390(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.373(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(4) . ?
C43 C46 1.465(4) . ?
C44 C45 1.374(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.396(4) . ?
C46 C51 1.403(4) . ?
C47 C48 1.389(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(4) . ?
C49 C52 1.475(5) . ?
C50 C51 1.374(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.377(4) . ?
C52 C56 1.386(5) . ?
C53 C54 1.379(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.381(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.372(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.406(4) . ?
C59 C62 1.471(4) . ?
C60 C61 1.368(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.396(4) . ?
C62 C67 1.402(4) . ?
C63 C64 1.379(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.405(4) . ?
C65 C68 1.480(5) . ?
C66 C67 1.370(5) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C72 1.384(5) . ?
C68 C69 1.396(4) . ?
C69 C70 1.379(4) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.373(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

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
O5 Co1 O8 115.63(8) . 1_564 ?
O5 Co1 N3 91.38(9) . . ?
O8 Co1 N3 93.15(8) 1_564 . ?
O5 Co1 N4 87.93(9) . 1_655 ?
O8 Co1 N4 87.33(8) 1_564 1_655 ?
N3 Co1 N4 179.28(9) . 1_655 ?
O5 Co1 O2 90.21(7) . 1_565 ?
O8 Co1 O2 153.83(8) 1_564 1_565 ?
N3 Co1 O2 90.13(9) . 1_565 ?
N4 Co1 O2 89.68(9) 1_655 1_565 ?
O5 Co1 O3 149.90(8) . 1_565 ?
O8 Co1 O3 93.66(7) 1_564 1_565 ?
N3 Co1 O3 93.90(9) . 1_565 ?
N4 Co1 O3 86.60(9) 1_655 1_565 ?
O2 Co1 O3 60.20(7) 1_565 1_565 ?
O5 Co1 C1 120.03(8) . 1_565 ?
O8 Co1 C1 123.71(8) 1_564 1_565 ?
N3 Co1 C1 93.33(9) . 1_565 ?
N4 Co1 C1 86.84(9) 1_655 1_565 ?
O2 Co1 C1 30.12(8) 1_565 1_565 ?
O3 Co1 C1 30.11(8) 1_565 1_565 ?
O9 Co2 O4 115.54(8) . 1_546 ?
O9 Co2 N2 90.76(9) . 1_655 ?
O4 Co2 N2 92.21(9) 1_546 1_655 ?
O9 Co2 N1 85.99(9) . . ?
O4 Co2 N1 87.93(8) 1_546 . ?
N2 Co2 N1 176.46(9) 1_655 . ?
O9 Co2 O6 91.12(8) . 1_545 ?
O4 Co2 O6 153.11(8) 1_546 1_545 ?
N2 Co2 O6 90.79(9) 1_655 1_545 ?
N1 Co2 O6 90.69(9) . 1_545 ?
O9 Co2 O7 150.19(8) . 1_545 ?
O4 Co2 O7 93.07(7) 1_546 1_545 ?
N2 Co2 O7 96.58(9) 1_655 1_545 ?
N1 Co2 O7 86.94(9) . 1_545 ?
O6 Co2 O7 60.04(7) 1_545 1_545 ?
O9 Co2 C40 120.55(9) . 1_545 ?
O4 Co2 C40 122.90(9) 1_546 1_545 ?
N2 Co2 C40 96.78(10) 1_655 1_545 ?
N1 Co2 C40 86.10(10) . 1_545 ?
O6 Co2 C40 30.29(8) 1_545 1_545 ?
O7 Co2 C40 29.94(8) 1_545 1_545 ?
C10 O1 C32 113.2(2) . . ?
C1 O2 Co1 90.00(16) . 1_545 ?
C1 O3 Co1 89.20(16) . 1_545 ?
C21 O4 Co2 123.74(17) . 1_564 ?
C21 O5 Co1 151.4(2) . . ?
C40 O6 Co2 90.25(16) . 1_565 ?
C40 O7 Co2 87.81(17) . 1_565 ?
C20 O8 Co1 122.58(17) . 1_546 ?
C20 O9 Co2 153.3(2) . . ?
C61 N1 C57 114.8(3) . . ?
C61 N1 Co2 122.9(2) . . ?
C57 N1 Co2 121.8(2) . . ?
C70 N2 C71 115.0(3) . . ?
C70 N2 Co2 122.9(2) . 1_455 ?
C71 N2 Co2 121.1(2) . 1_455 ?
C45 N3 C41 115.4(3) . . ?
C45 N3 Co1 123.14(19) . . ?
C41 N3 Co1 121.1(2) . . ?
C54 N4 C55 115.1(3) . . ?
C54 N4 Co1 123.2(2) . 1_455 ?
C55 N4 Co1 121.2(2) . 1_455 ?
O3 C1 O2 120.5(3) . . ?
O3 C1 C2 120.1(2) . . ?
O2 C1 C2 119.4(2) . . ?
O3 C1 Co1 60.69(14) . 1_545 ?
O2 C1 Co1 59.88(14) . 1_545 ?
C2 C1 Co1 175.2(2) . 1_545 ?
C3 C2 C7 118.7(3) . . ?
C3 C2 C1 121.9(3) . . ?
C7 C2 C1 119.4(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 C8 122.9(3) . . ?
C6 C5 C8 119.6(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C13 C8 C9 118.3(3) . . ?
C13 C8 C5 120.8(3) . . ?
C9 C8 C5 120.9(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.7(3) . . ?
C9 C10 O1 119.3(3) . . ?
C11 C10 O1 117.8(3) . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 C14 120.2(3) . . ?
C13 C12 C14 120.9(3) . . ?
C12 C13 C8 121.9(3) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C19 C14 C15 117.3(3) . . ?
C19 C14 C12 120.7(3) . . ?
C15 C14 C12 121.6(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 C20 121.4(3) . . ?
C18 C17 C20 119.9(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
O9 C20 O8 124.3(3) . . ?
O9 C20 C17 118.0(2) . . ?
O8 C20 C17 117.7(2) . . ?
O5 C21 O4 124.2(2) . . ?
O5 C21 C22 117.8(2) . . ?
O4 C21 C22 118.0(2) . . ?
C23 C22 C27 119.0(3) . . ?
C23 C22 C21 120.6(2) . . ?
C27 C22 C21 120.4(3) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.9(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 117.2(3) . . ?
C26 C25 C28 122.3(3) . . ?
C24 C25 C28 120.3(3) . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C22 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C29 C28 C33 118.5(3) . . ?
C29 C28 C25 120.9(3) . . ?
C33 C28 C25 120.6(3) . . ?
C28 C29 C30 122.1(3) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 118.4(3) . . ?
C31 C30 C34 120.8(3) . . ?
C29 C30 C34 120.5(3) . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 122.2(3) . . ?
C33 C32 O1 118.7(3) . . ?
C31 C32 O1 118.8(2) . . ?
C32 C33 C28 119.2(3) . . ?
C32 C33 H33 120.4 . . ?
C28 C33 H33 120.4 . . ?
C39 C34 C35 117.9(3) . . ?
C39 C34 C30 122.2(3) . . ?
C35 C34 C30 119.7(3) . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 C40 121.2(3) . . ?
C36 C37 C40 119.2(3) . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 121.4(3) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
O7 C40 O6 121.1(3) . . ?
O7 C40 C37 120.5(3) . . ?
O6 C40 C37 118.3(3) . . ?
O7 C40 Co2 62.24(15) . 1_565 ?
O6 C40 Co2 59.46(14) . 1_565 ?
C37 C40 Co2 169.5(2) . 1_565 ?
N3 C41 C42 123.8(3) . . ?
N3 C41 H41 118.1 . . ?
C42 C41 H41 118.1 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 115.4(3) . . ?
C42 C43 C46 123.1(3) . . ?
C44 C43 C46 121.4(3) . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
N3 C45 C44 124.5(3) . . ?
N3 C45 H45 117.7 . . ?
C44 C45 H45 117.7 . . ?
C47 C46 C51 116.6(3) . . ?
C47 C46 C43 122.0(3) . . ?
C51 C46 C43 121.4(3) . . ?
C48 C47 C46 121.6(3) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 121.2(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C50 117.4(3) . . ?
C48 C49 C52 121.7(3) . . ?
C50 C49 C52 120.9(3) . . ?
C51 C50 C49 121.3(3) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C46 121.9(3) . . ?
C50 C51 H51 119.0 . . ?
C46 C51 H51 119.0 . . ?
C53 C52 C56 116.8(3) . . ?
C53 C52 C49 122.4(3) . . ?
C56 C52 C49 120.8(3) . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
N4 C54 C53 124.3(3) . . ?
N4 C54 H54 117.8 . . ?
C53 C54 H54 117.8 . . ?
N4 C55 C56 123.9(3) . . ?
N4 C55 H55 118.0 . . ?
C56 C55 H55 118.0 . . ?
C55 C56 C52 119.7(3) . . ?
C55 C56 H56 120.2 . . ?
C52 C56 H56 120.2 . . ?
N1 C57 C58 124.1(3) . . ?
N1 C57 H57 117.9 . . ?
C58 C57 H57 117.9 . . ?
C57 C58 C59 120.4(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C60 115.4(3) . . ?
C58 C59 C62 122.0(3) . . ?
C60 C59 C62 122.6(3) . . ?
C61 C60 C59 120.1(3) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
N1 C61 C60 125.1(3) . . ?
N1 C61 H61 117.5 . . ?
C60 C61 H61 117.5 . . ?
C63 C62 C67 117.1(3) . . ?
C63 C62 C59 121.2(3) . . ?
C67 C62 C59 121.7(3) . . ?
C64 C63 C62 121.1(3) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 121.9(3) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C64 C65 C66 116.9(3) . . ?
C64 C65 C68 122.0(3) . . ?
C66 C65 C68 121.1(3) . . ?
C67 C66 C65 121.2(3) . . ?
C67 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C66 C67 C62 121.9(3) . . ?
C66 C67 H67 119.1 . . ?
C62 C67 H67 119.1 . . ?
C72 C68 C69 116.4(3) . . ?
C72 C68 C65 122.6(3) . . ?
C69 C68 C65 121.0(3) . . ?
C70 C69 C68 119.7(3) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
N2 C70 C69 124.6(3) . . ?
N2 C70 H70 117.7 . . ?
C69 C70 H70 117.7 . . ?
N2 C71 C72 124.1(3) . . ?
N2 C71 H71 117.9 . . ?
C72 C71 H71 117.9 . . ?
C71 C72 C68 120.1(3) . . ?
C71 C72 H72 119.9 . . ?
C68 C72 H72 119.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 C1 O2 -3.5(3) 1_545 . . . ?
Co1 O3 C1 C2 174.6(3) 1_545 . . . ?
Co1 O2 C1 O3 3.5(3) 1_545 . . . ?
Co1 O2 C1 C2 -174.6(2) 1_545 . . . ?
O3 C1 C2 C3 -4.0(5) . . . . ?
O2 C1 C2 C3 174.2(3) . . . . ?
O3 C1 C2 C7 177.6(3) . . . . ?
O2 C1 C2 C7 -4.3(5) . . . . ?
C7 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 -178.6(3) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C3 C4 C5 C8 -177.0(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C8 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 C2 -2.1(6) . . . . ?
C3 C2 C7 C6 2.0(5) . . . . ?
C1 C2 C7 C6 -179.5(3) . . . . ?
C4 C5 C8 C13 -154.4(3) . . . . ?
C6 C5 C8 C13 27.3(5) . . . . ?
C4 C5 C8 C9 28.1(5) . . . . ?
C6 C5 C8 C9 -150.3(3) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
C5 C8 C9 C10 177.9(3) . . . . ?
C8 C9 C10 C11 -2.8(5) . . . . ?
C8 C9 C10 O1 -177.9(3) . . . . ?
C32 O1 C10 C9 -95.3(3) . . . . ?
C32 O1 C10 C11 89.4(3) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
O1 C10 C11 C12 176.4(3) . . . . ?
C10 C11 C12 C13 2.6(5) . . . . ?
C10 C11 C12 C14 -172.7(3) . . . . ?
C11 C12 C13 C8 -5.1(5) . . . . ?
C14 C12 C13 C8 170.2(3) . . . . ?
C9 C8 C13 C12 3.7(5) . . . . ?
C5 C8 C13 C12 -173.9(3) . . . . ?
C11 C12 C14 C19 147.4(3) . . . . ?
C13 C12 C14 C19 -27.8(5) . . . . ?
C11 C12 C14 C15 -26.0(5) . . . . ?
C13 C12 C14 C15 158.7(3) . . . . ?
C19 C14 C15 C16 -2.3(5) . . . . ?
C12 C14 C15 C16 171.3(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C15 C16 C17 C20 -175.4(3) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C20 C17 C18 C19 175.1(3) . . . . ?
C17 C18 C19 C14 -0.2(5) . . . . ?
C15 C14 C19 C18 1.9(5) . . . . ?
C12 C14 C19 C18 -171.8(3) . . . . ?
Co2 O9 C20 O8 -76.5(5) . . . . ?
Co2 O9 C20 C17 105.8(4) . . . . ?
Co1 O8 C20 O9 -3.2(4) 1_546 . . . ?
Co1 O8 C20 C17 174.53(18) 1_546 . . . ?
C16 C17 C20 O9 169.9(3) . . . . ?
C18 C17 C20 O9 -6.2(4) . . . . ?
C16 C17 C20 O8 -8.0(4) . . . . ?
C18 C17 C20 O8 175.9(3) . . . . ?
Co1 O5 C21 O4 79.1(5) . . . . ?
Co1 O5 C21 C22 -102.1(4) . . . . ?
Co2 O4 C21 O5 -3.8(4) 1_564 . . . ?
Co2 O4 C21 C22 177.41(18) 1_564 . . . ?
O5 C21 C22 C23 10.0(4) . . . . ?
O4 C21 C22 C23 -171.2(3) . . . . ?
O5 C21 C22 C27 -171.3(3) . . . . ?
O4 C21 C22 C27 7.6(4) . . . . ?
C27 C22 C23 C24 -1.0(5) . . . . ?
C21 C22 C23 C24 177.8(3) . . . . ?
C22 C23 C24 C25 1.7(5) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C23 C24 C25 C28 -176.9(3) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C28 C25 C26 C27 175.4(3) . . . . ?
C25 C26 C27 C22 1.1(6) . . . . ?
C23 C22 C27 C26 -0.4(5) . . . . ?
C21 C22 C27 C26 -179.2(3) . . . . ?
C26 C25 C28 C29 155.5(4) . . . . ?
C24 C25 C28 C29 -28.8(5) . . . . ?
C26 C25 C28 C33 -28.0(5) . . . . ?
C24 C25 C28 C33 147.7(3) . . . . ?
C33 C28 C29 C30 -3.5(5) . . . . ?
C25 C28 C29 C30 173.0(3) . . . . ?
C28 C29 C30 C31 2.8(5) . . . . ?
C28 C29 C30 C34 -171.2(3) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C34 C30 C31 C32 173.7(3) . . . . ?
C30 C31 C32 C33 -1.5(5) . . . . ?
C30 C31 C32 O1 -175.8(3) . . . . ?
C10 O1 C32 C33 90.8(3) . . . . ?
C10 O1 C32 C31 -94.7(3) . . . . ?
C31 C32 C33 C28 0.7(5) . . . . ?
O1 C32 C33 C28 175.1(3) . . . . ?
C29 C28 C33 C32 1.7(5) . . . . ?
C25 C28 C33 C32 -174.8(3) . . . . ?
C31 C30 C34 C39 32.8(6) . . . . ?
C29 C30 C34 C39 -153.4(4) . . . . ?
C31 C30 C34 C35 -143.1(4) . . . . ?
C29 C30 C34 C35 30.7(5) . . . . ?
C39 C34 C35 C36 -1.8(6) . . . . ?
C30 C34 C35 C36 174.3(3) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 1.6(5) . . . . ?
C35 C36 C37 C40 -175.7(3) . . . . ?
C36 C37 C38 C39 -1.7(6) . . . . ?
C40 C37 C38 C39 175.6(4) . . . . ?
C37 C38 C39 C34 0.0(6) . . . . ?
C35 C34 C39 C38 1.7(6) . . . . ?
C30 C34 C39 C38 -174.3(4) . . . . ?
Co2 O7 C40 O6 8.8(3) 1_565 . . . ?
Co2 O7 C40 C37 -168.4(3) 1_565 . . . ?
Co2 O6 C40 O7 -9.0(3) 1_565 . . . ?
Co2 O6 C40 C37 168.2(3) 1_565 . . . ?
C38 C37 C40 O7 -0.7(5) . . . . ?
C36 C37 C40 O7 176.6(3) . . . . ?
C38 C37 C40 O6 -178.0(3) . . . . ?
C36 C37 C40 O6 -0.7(5) . . . . ?
C38 C37 C40 Co2 -103.1(11) . . . 1_565 ?
C36 C37 C40 Co2 74.2(12) . . . 1_565 ?
C45 N3 C41 C42 -1.2(4) . . . . ?
Co1 N3 C41 C42 -174.9(2) . . . . ?
N3 C41 C42 C43 1.7(5) . . . . ?
C41 C42 C43 C44 -1.4(4) . . . . ?
C41 C42 C43 C46 -179.5(3) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C46 C43 C44 C45 179.0(3) . . . . ?
C41 N3 C45 C44 0.7(4) . . . . ?
Co1 N3 C45 C44 174.3(2) . . . . ?
C43 C44 C45 N3 -0.6(5) . . . . ?
C42 C43 C46 C47 20.8(5) . . . . ?
C44 C43 C46 C47 -157.1(3) . . . . ?
C42 C43 C46 C51 -158.9(3) . . . . ?
C44 C43 C46 C51 23.1(4) . . . . ?
C51 C46 C47 C48 0.4(5) . . . . ?
C43 C46 C47 C48 -179.4(3) . . . . ?
C46 C47 C48 C49 0.2(6) . . . . ?
C47 C48 C49 C50 -0.6(5) . . . . ?
C47 C48 C49 C52 178.9(3) . . . . ?
C48 C49 C50 C51 0.6(5) . . . . ?
C52 C49 C50 C51 -179.0(3) . . . . ?
C49 C50 C51 C46 0.0(5) . . . . ?
C47 C46 C51 C50 -0.4(5) . . . . ?
C43 C46 C51 C50 179.3(3) . . . . ?
C48 C49 C52 C53 -31.2(5) . . . . ?
C50 C49 C52 C53 148.3(3) . . . . ?
C48 C49 C52 C56 148.7(4) . . . . ?
C50 C49 C52 C56 -31.8(5) . . . . ?
C56 C52 C53 C54 1.1(5) . . . . ?
C49 C52 C53 C54 -179.0(3) . . . . ?
C55 N4 C54 C53 0.5(5) . . . . ?
Co1 N4 C54 C53 -171.9(3) 1_455 . . . ?
C52 C53 C54 N4 -1.3(6) . . . . ?
C54 N4 C55 C56 0.4(5) . . . . ?
Co1 N4 C55 C56 173.0(3) 1_455 . . . ?
N4 C55 C56 C52 -0.5(5) . . . . ?
C53 C52 C56 C55 -0.3(5) . . . . ?
C49 C52 C56 C55 179.8(3) . . . . ?
C61 N1 C57 C58 -1.5(5) . . . . ?
Co2 N1 C57 C58 -174.1(3) . . . . ?
N1 C57 C58 C59 1.8(5) . . . . ?
C57 C58 C59 C60 -2.3(5) . . . . ?
C57 C58 C59 C62 178.9(3) . . . . ?
C58 C59 C60 C61 2.7(5) . . . . ?
C62 C59 C60 C61 -178.5(3) . . . . ?
C57 N1 C61 C60 1.9(5) . . . . ?
Co2 N1 C61 C60 174.5(3) . . . . ?
C59 C60 C61 N1 -2.7(6) . . . . ?
C58 C59 C62 C63 16.4(5) . . . . ?
C60 C59 C62 C63 -162.3(3) . . . . ?
C58 C59 C62 C67 -162.2(3) . . . . ?
C60 C59 C62 C67 19.1(5) . . . . ?
C67 C62 C63 C64 0.2(5) . . . . ?
C59 C62 C63 C64 -178.5(3) . . . . ?
C62 C63 C64 C65 0.8(5) . . . . ?
C63 C64 C65 C66 -1.8(5) . . . . ?
C63 C64 C65 C68 176.0(3) . . . . ?
C64 C65 C66 C67 1.8(5) . . . . ?
C68 C65 C66 C67 -176.0(3) . . . . ?
C65 C66 C67 C62 -0.9(5) . . . . ?
C63 C62 C67 C66 -0.2(5) . . . . ?
C59 C62 C67 C66 178.5(3) . . . . ?
C64 C65 C68 C72 165.1(3) . . . . ?
C66 C65 C68 C72 -17.2(5) . . . . ?
C64 C65 C68 C69 -14.0(5) . . . . ?
C66 C65 C68 C69 163.7(3) . . . . ?
C72 C68 C69 C70 2.3(5) . . . . ?
C65 C68 C69 C70 -178.5(3) . . . . ?
C71 N2 C70 C69 -1.1(5) . . . . ?
Co2 N2 C70 C69 -169.8(2) 1_455 . . . ?
C68 C69 C70 N2 -0.7(5) . . . . ?
C70 N2 C71 C72 1.1(5) . . . . ?
Co2 N2 C71 C72 170.1(3) 1_455 . . . ?
N2 C71 C72 C68 0.5(6) . . . . ?
C69 C68 C72 C71 -2.2(5) . . . . ?
C65 C68 C72 C71 178.6(3) . . . . ?

_refine_diff_density_max         2.515
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.087




####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2061326'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H42 Co2 F4 N4 O9'
_chemical_formula_sum            'C72 H42 Co2 F4 N4 O9'
_chemical_formula_weight         1300.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6671 2.8827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   15.7015(12)
_cell_length_b                   16.0590(12)
_cell_length_c                   17.3895(11)
_cell_angle_alpha                78.572(6)
_cell_angle_beta                 84.677(7)
_cell_angle_gamma                83.611(5)
_cell_volume                     4259.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9103
_cell_measurement_theta_min      2.454
_cell_measurement_theta_max      53.877

_exptl_crystal_description       blocky
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.400
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.6695.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55345
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.453
_diffrn_reflns_theta_max         53.928
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15562
_reflns_number_gt                12729
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1164P)²+1.1882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15562
_refine_ls_number_parameters     1165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_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 0.62614(2) 1.33600(2) 0.06915(2) 0.02415(12) Uani 1 1 d . . . . .
Co2 Co 0.61294(2) 0.16189(2) 0.92823(2) 0.02431(12) Uani 1 1 d . . . . .
F1 F 0.0240(2) 0.1116(3) 1.0686(2) 0.0565(9) Uani 0.5 1 d . . P A 4
F2 F 0.2008(2) 0.2241(3) 0.7927(2) 0.0667(12) Uani 0.5 1 d . . P B 4
F3 F 0.0358(2) 1.2944(4) 0.2090(2) 0.0779(14) Uani 0.5 1 d . . P C 6
F4 F 0.21582(19) 1.3795(2) -0.07069(18) 0.0427(7) Uani 0.5 1 d . . P D 6
F1' F 0.0454(2) 0.1942(4) 0.7856(2) 0.0782(15) Uani 0.5 1 d . . P E 3
F2' F 0.1800(2) 0.1303(2) 1.06861(19) 0.0479(8) Uani 0.5 1 d . . P F 3
F3' F 0.0570(2) 1.3780(3) -0.0704(2) 0.0651(11) Uani 0.5 1 d . . P G 5
F4' F 0.1959(3) 1.2975(4) 0.2111(2) 0.0776(14) Uani 0.5 1 d . . P H 5
O1 O 0.64328(12) 1.20761(10) 0.08613(10) 0.0336(4) Uani 1 1 d . . . . .
O2 O 0.60947(11) 1.09654(11) 0.04163(9) 0.0315(4) Uani 1 1 d . . . . .
O3 O 0.62283(13) 1.16704(11) 0.80205(10) 0.0375(4) Uani 1 1 d . . . . .
O4 O 0.62046(13) 1.04371(11) 0.88251(10) 0.0378(4) Uani 1 1 d . . . . .
O5 O 0.63303(11) 0.40162(11) 0.95582(9) 0.0307(4) Uani 1 1 d . . . . .
O6 O 0.60009(12) 0.29031(10) 0.91051(10) 0.0337(4) Uani 1 1 d . . . . .
O7 O 0.61857(13) 0.32994(11) 0.19576(10) 0.0368(4) Uani 1 1 d . . . . .
O8 O 0.61520(13) 0.45354(11) 0.11541(10) 0.0367(4) Uani 1 1 d . . . . .
O9 O 0.8190(2) 0.7277(2) 0.4844(2) 0.0365(8) Uani 0.5 1 d . . P I 1
O9' O 0.4338(2) 0.7683(2) 0.5120(2) 0.0353(8) Uani 0.5 1 d . . P J 2
N1 N 0.49037(13) 1.33546(13) 0.07052(12) 0.0280(4) Uani 1 1 d . . . . .
N2 N -0.23599(14) 1.33429(14) 0.06536(13) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.47597(13) 0.16750(13) 0.93251(12) 0.0277(4) Uani 1 1 d . . . . .
N4 N -0.24934(14) 0.15878(14) 0.92548(13) 0.0343(5) Uani 1 1 d . . . . .
C1 C -0.19392(17) 1.39593(17) 0.01887(17) 0.0389(6) Uani 1 1 d . . . . .
H1 H -0.2257 1.4392 -0.0155 0.047 Uiso 1 1 calc R U . . .
C2 C -0.10633(18) 1.39923(19) 0.01875(18) 0.0430(7) Uani 1 1 d . . . . .
H2 H -0.0792 1.4441 -0.0152 0.052 Uiso 1 1 calc R U . . .
C3 C -0.05808(17) 1.33712(18) 0.06821(18) 0.0399(6) Uani 1 1 d . . . . .
C4 C -0.10207(19) 1.2730(2) 0.1158(2) 0.0503(8) Uani 1 1 d . . . . .
H4 H -0.0719 1.2288 0.1506 0.060 Uiso 1 1 calc R U . . .
C5 C -0.18961(18) 1.2738(2) 0.11250(18) 0.0453(7) Uani 1 1 d . . . . .
H5 H -0.2182 1.2292 0.1453 0.054 Uiso 1 1 calc R U . . .
C6 C 0.03608(18) 1.33753(18) 0.06891(18) 0.0396(6) Uani 1 1 d . . . . .
C7 C 0.08745(18) 1.35905(18) 0.00063(17) 0.0401(6) Uani 1 1 d . . . . .
H7 H 0.0616 1.3752 -0.0481 0.048 Uiso 0.5 1 calc R U P G 6
C8 C 0.17474(17) 1.35772(18) 0.00114(17) 0.0374(6) Uani 1 1 d . . . . .
H8 H 0.2075 1.3728 -0.0474 0.045 Uiso 0.5 1 calc R U P D 7
C9 C 0.21717(17) 1.33513(17) 0.06984(16) 0.0352(6) Uani 1 1 d . . . . .
C10 C 0.16531(19) 1.3149(2) 0.13866(18) 0.0481(7) Uani 1 1 d . . . . .
H10 H 0.1912 1.2999 0.1874 0.058 Uiso 0.5 1 calc R U P H 6
C11 C 0.0778(2) 1.3158(2) 0.13860(19) 0.0519(8) Uani 1 1 d . . . . .
H11 H 0.0448 1.3014 0.1872 0.062 Uiso 0.5 1 calc R U P C 7
C12 C 0.31188(17) 1.33420(16) 0.06960(16) 0.0326(6) Uani 1 1 d . . . . .
C13 C 0.35695(17) 1.39241(16) 0.01575(15) 0.0317(5) Uani 1 1 d . . . . .
H13 H 0.3276 1.4329 -0.0228 0.038 Uiso 1 1 calc R U . . .
C14 C 0.44441(16) 1.39111(16) 0.01852(14) 0.0296(5) Uani 1 1 d . . . . .
H14 H 0.4738 1.4319 -0.0185 0.035 Uiso 1 1 calc R U . . .
C15 C 0.44680(17) 1.27948(17) 0.12319(16) 0.0359(6) Uani 1 1 d . . . . .
H15 H 0.4780 1.2399 0.1610 0.043 Uiso 1 1 calc R U . . .
C16 C 0.35925(18) 1.27659(18) 0.12513(17) 0.0396(6) Uani 1 1 d . . . . .
H16 H 0.3313 1.2360 0.1637 0.048 Uiso 1 1 calc R U . . .
C17 C -0.20734(19) 0.2202(2) 0.8798(2) 0.0526(8) Uani 1 1 d . . . . .
H17 H -0.2395 0.2641 0.8464 0.063 Uiso 1 1 calc R U . . .
C18 C -0.1198(2) 0.2237(2) 0.8783(2) 0.0601(10) Uani 1 1 d . . . . .
H18 H -0.0932 0.2688 0.8442 0.072 Uiso 1 1 calc R U . . .
C19 C -0.07080(18) 0.16108(19) 0.92686(18) 0.0419(6) Uani 1 1 d . . . . .
C20 C -0.11453(18) 0.09754(19) 0.97495(19) 0.0421(7) Uani 1 1 d . . . . .
H20 H -0.0840 0.0531 1.0093 0.051 Uiso 1 1 calc R U . . .
C21 C -0.20267(17) 0.09885(17) 0.97292(17) 0.0379(6) Uani 1 1 d . . . . .
H21 H -0.2313 0.0550 1.0069 0.045 Uiso 1 1 calc R U . . .
C22 C 0.02255(18) 0.16268(19) 0.92764(18) 0.0408(6) Uani 1 1 d . . . . .
C23 C 0.0745(2) 0.1880(3) 0.8596(2) 0.0570(9) Uani 1 1 d . . . . .
H23 H 0.0489 0.2047 0.8108 0.068 Uiso 0.5 1 calc R U P E 4
C24 C 0.16150(19) 0.1898(2) 0.86055(18) 0.0521(8) Uani 1 1 d . . . . .
H24 H 0.1943 0.2064 0.8123 0.062 Uiso 0.5 1 calc R U P B 5
C25 C 0.20324(17) 0.16815(17) 0.92957(16) 0.0362(6) Uani 1 1 d . . . . .
C26 C 0.15099(18) 0.14393(18) 0.99750(16) 0.0375(6) Uani 1 1 d . . . . .
H26 H 0.1764 0.1287 1.0464 0.045 Uiso 0.5 1 calc R U P F 4
C27 C 0.06412(18) 0.14119(18) 0.99664(17) 0.0404(6) Uani 1 1 d . . . . .
H27 H 0.0315 0.1240 1.0449 0.048 Uiso 0.5 1 calc R U P A 5
C28 C 0.29710(17) 0.16925(17) 0.93131(15) 0.0325(5) Uani 1 1 d . . . . .
C29 C 0.34366(18) 0.22731(19) 0.87709(17) 0.0397(6) Uani 1 1 d . . . . .
H29 H 0.3148 0.2686 0.8388 0.048 Uiso 1 1 calc R U . . .
C30 C 0.43134(18) 0.22431(18) 0.87960(17) 0.0390(6) Uani 1 1 d . . . . .
H30 H 0.4618 0.2641 0.8423 0.047 Uiso 1 1 calc R U . . .
C31 C 0.43189(16) 0.11281(16) 0.98472(15) 0.0301(5) Uani 1 1 d . . . . .
H31 H 0.4624 0.0726 1.0226 0.036 Uiso 1 1 calc R U . . .
C32 C 0.34311(16) 0.11192(16) 0.98633(15) 0.0315(5) Uani 1 1 d . . . . .
H32 H 0.3143 0.0722 1.0250 0.038 Uiso 1 1 calc R U . . .
C33 C 0.61836(15) 0.36565(15) 0.90079(14) 0.0268(5) Uani 1 1 d . . . . .
C39 C 0.6076(4) 0.5070(3) 0.80759(18) 0.039(2) Uani 0.5 1 d G . P J 2
H39 H 0.6166 0.5342 0.8496 0.047 Uiso 0.5 1 calc R U P J 2
C34 C 0.6093(4) 0.4187(3) 0.82009(17) 0.0310(19) Uani 0.5 1 d G . P J 2
C35 C 0.5961(3) 0.37889(17) 0.7587(2) 0.0335(13) Uani 0.5 1 d G . P J 2
H35 H 0.5972 0.3185 0.7672 0.040 Uiso 0.5 1 calc R U P J 2
C36 C 0.5812(3) 0.42746(19) 0.68478(18) 0.0355(11) Uani 0.5 1 d G . P J 2
H36 H 0.5722 0.4003 0.6428 0.043 Uiso 0.5 1 calc R U P J 2
C37 C 0.5796(3) 0.51582(18) 0.67229(15) 0.0341(11) Uani 0.5 1 d G . P J 2
C38 C 0.5928(3) 0.55561(18) 0.7337(2) 0.0378(13) Uani 0.5 1 d G . P J 2
H38 H 0.5916 0.6160 0.7252 0.045 Uiso 0.5 1 calc R U P J 2
C40 C 0.5558(4) 0.5666(3) 0.5940(3) 0.0350(11) Uani 0.5 1 d . . P J 2
C41 C 0.5102(3) 0.6468(3) 0.5885(3) 0.0326(11) Uani 0.5 1 d . . P J 2
H41 H 0.4971 0.6718 0.6338 0.039 Uiso 0.5 1 calc R U P J 2
C42 C 0.4837(4) 0.6902(3) 0.5153(3) 0.0352(11) Uani 0.5 1 d . . P J 2
C43 C 0.5001(4) 0.6570(3) 0.4484(3) 0.0354(11) Uani 0.5 1 d . . P J 2
H43 H 0.4799 0.6874 0.3999 0.042 Uiso 0.5 1 calc R U P J 2
C44 C 0.5479(4) 0.5762(3) 0.4529(3) 0.0378(12) Uani 0.5 1 d . . P J 2
C45 C 0.5752(4) 0.5333(3) 0.5255(3) 0.0369(12) Uani 0.5 1 d . . P J 2
H45 H 0.6080 0.4795 0.5285 0.044 Uiso 0.5 1 calc R U P J 2
C46 C 0.5642(4) 0.5349(3) 0.3822(3) 0.0369(12) Uani 0.5 1 d . . P J 2
C47 C 0.5766(4) 0.5824(3) 0.3070(3) 0.0374(12) Uani 0.5 1 d . . P J 2
H47 H 0.5762 0.6427 0.2998 0.045 Uiso 0.5 1 calc R U P J 2
C48 C 0.5895(5) 0.5431(4) 0.2424(4) 0.0377(15) Uani 0.5 1 d . . P J 2
H48 H 0.5970 0.5765 0.1911 0.045 Uiso 0.5 1 calc R U P J 2
C49 C 0.5916(5) 0.4560(4) 0.2523(3) 0.0349(12) Uani 0.5 1 d . . P J 2
C50 C 0.5781(5) 0.4081(4) 0.3269(3) 0.0474(15) Uani 0.5 1 d . . P J 2
H50 H 0.5778 0.3479 0.3338 0.057 Uiso 0.5 1 calc R U P J 2
C51 C 0.5651(5) 0.4466(4) 0.3907(3) 0.0487(15) Uani 0.5 1 d . . P J 2
H51 H 0.5566 0.4128 0.4417 0.058 Uiso 0.5 1 calc R U P J 2
C52 C 0.6169(2) 0.41004(17) 0.18338(15) 0.0393(6) Uani 1 1 d . . . . .
C53 C 0.4845(3) 0.8369(3) 0.5005(3) 0.0324(11) Uani 0.5 1 d . . P J 2
C54 C 0.5047(4) 0.8661(3) 0.5649(3) 0.0351(11) Uani 0.5 1 d . . P J 2
H54 H 0.4861 0.8388 0.6164 0.042 Uiso 0.5 1 calc R U P J 2
C55 C 0.5531(4) 0.9366(3) 0.5541(3) 0.0375(12) Uani 0.5 1 d . . P J 2
C56 C 0.5806(4) 0.9742(3) 0.4774(3) 0.0391(12) Uani 0.5 1 d . . P J 2
H56 H 0.6158 1.0200 0.4695 0.047 Uiso 0.5 1 calc R U P J 2
C57 C 0.5569(4) 0.9454(3) 0.4121(3) 0.0344(11) Uani 0.5 1 d . . P J 2
C58 C 0.5079(4) 0.8754(3) 0.4246(3) 0.0339(11) Uani 0.5 1 d . . P J 2
H58 H 0.4911 0.8548 0.3813 0.041 Uiso 0.5 1 calc R U P J 2
C59 C 0.5780(4) 0.9916(3) 0.3305(3) 0.0355(11) Uani 0.5 1 d . . P J 2
C60 C 0.5916(4) 1.0779(3) 0.3167(3) 0.0383(12) Uani 0.5 1 d . . P J 2
H60 H 0.5888 1.1066 0.3598 0.046 Uiso 0.5 1 calc R U P J 2
C61 C 0.6091(5) 1.1221(4) 0.2412(3) 0.0337(13) Uani 0.5 1 d . . P J 2
H61 H 0.6206 1.1802 0.2330 0.040 Uiso 0.5 1 calc R U P J 2
C62 C 0.6099(5) 1.0819(8) 0.1769(7) 0.0220(17) Uani 0.5 1 d . . P J 2
C63 C 0.5960(5) 0.9970(7) 0.1898(6) 0.035(2) Uani 0.5 1 d . . P J 2
H63 H 0.5957 0.9694 0.1464 0.042 Uiso 0.5 1 calc R U P J 2
C64 C 0.5825(4) 0.9517(3) 0.2654(3) 0.0388(13) Uani 0.5 1 d . . P J 2
H64 H 0.5761 0.8924 0.2733 0.047 Uiso 0.5 1 calc R U P J 2
C65 C 0.5718(4) 0.9729(3) 0.6224(3) 0.0393(12) Uani 0.5 1 d . . P J 2
C66 C 0.5803(4) 0.9238(3) 0.6971(3) 0.0423(14) Uani 0.5 1 d . . P J 2
H66 H 0.5760 0.8640 0.7052 0.051 Uiso 0.5 1 calc R U P J 2
C67 C 0.5948(5) 0.9604(5) 0.7597(4) 0.0410(16) Uani 0.5 1 d . . P J 2
H67 H 0.6001 0.9256 0.8104 0.049 Uiso 0.5 1 calc R U P J 2
C68 C 0.6016(5) 1.0463(4) 0.7494(3) 0.0330(12) Uani 0.5 1 d . . P J 2
C69 C 0.5929(5) 1.0969(4) 0.6752(3) 0.0514(17) Uani 0.5 1 d . . P J 2
H69 H 0.5982 1.1564 0.6672 0.062 Uiso 0.5 1 calc R U P J 2
C70 C 0.5769(5) 1.0607(4) 0.6141(3) 0.0552(18) Uani 0.5 1 d . . P J 2
H70 H 0.5690 1.0963 0.5642 0.066 Uiso 0.5 1 calc R U P J 2
C71 C 0.62511(15) 1.13229(15) 0.09618(14) 0.0276(5) Uani 1 1 d . . . . .
C72 C 0.62303(19) 1.08665(17) 0.81429(15) 0.0375(6) Uani 1 1 d . . . . .
C38' C 0.6637(3) 0.54635(18) 0.7293(2) 0.0436(14) Uani 0.5 1 d G . P I 1
H38' H 0.6712 0.6055 0.7207 0.052 Uiso 0.5 1 calc R U P I 1
C39' C 0.6449(4) 0.5020(3) 0.80500(17) 0.045(2) Uani 0.5 1 d G . P I 1
H39' H 0.6395 0.5308 0.8482 0.054 Uiso 0.5 1 calc R U P I 1
C34' C 0.6340(4) 0.4155(3) 0.81756(16) 0.0310(18) Uani 0.5 1 d G . P I 1
C35' C 0.6419(3) 0.37336(19) 0.7544(2) 0.0330(13) Uani 0.5 1 d G . P I 1
H35' H 0.6345 0.3142 0.7630 0.040 Uiso 0.5 1 calc R U P I 1
C36' C 0.6608(3) 0.41768(19) 0.67863(18) 0.0388(12) Uani 0.5 1 d G . P I 1
H36' H 0.6662 0.3889 0.6354 0.047 Uiso 0.5 1 calc R U P I 1
C37' C 0.6717(3) 0.50417(19) 0.66607(15) 0.0364(12) Uani 0.5 1 d G . P I 1
C40' C 0.6961(4) 0.5502(3) 0.5840(3) 0.0374(12) Uani 0.5 1 d . . P I 1
C41' C 0.7445(4) 0.6196(3) 0.5723(3) 0.0368(12) Uani 0.5 1 d . . P I 1
H41' H 0.7616 0.6393 0.6160 0.044 Uiso 0.5 1 calc R U P I 1
C42' C 0.7678(4) 0.6602(3) 0.4957(3) 0.0353(11) Uani 0.5 1 d . . P I 1
C43' C 0.7479(4) 0.6301(3) 0.4308(3) 0.0388(12) Uani 0.5 1 d . . P I 1
H43' H 0.7664 0.6569 0.3792 0.047 Uiso 0.5 1 calc R U P I 1
C44' C 0.6997(4) 0.5591(3) 0.4426(3) 0.0377(12) Uani 0.5 1 d . . P I 1
C45' C 0.6743(4) 0.5212(3) 0.5190(3) 0.0396(12) Uani 0.5 1 d . . P I 1
H45' H 0.6409 0.4740 0.5270 0.048 Uiso 0.5 1 calc R U P I 1
C46' C 0.6800(4) 0.5226(4) 0.3755(3) 0.0399(12) Uani 0.5 1 d . . P I 1
C47' C 0.6531(4) 0.5735(3) 0.3054(3) 0.0400(13) Uani 0.5 1 d . . P I 1
H47' H 0.6467 0.6339 0.2999 0.048 Uiso 0.5 1 calc R U P I 1
C48' C 0.6358(5) 0.5362(4) 0.2440(4) 0.0355(15) Uani 0.5 1 d . . P I 1
H48' H 0.6185 0.5715 0.1964 0.043 Uiso 0.5 1 calc R U P I 1
C49' C 0.6431(5) 0.4487(4) 0.2505(3) 0.0328(12) Uani 0.5 1 d . . P I 1
C50' C 0.6714(4) 0.3973(3) 0.3194(3) 0.0386(12) Uani 0.5 1 d . . P I 1
H50' H 0.6788 0.3371 0.3239 0.046 Uiso 0.5 1 calc R U P I 1
C51' C 0.6888(4) 0.4342(3) 0.3819(3) 0.0423(13) Uani 0.5 1 d . . P I 1
H51' H 0.7069 0.3986 0.4292 0.051 Uiso 0.5 1 calc R U P I 1
C53' C 0.7696(4) 0.8067(3) 0.4803(3) 0.0354(11) Uani 0.5 1 d . . P I 1
C54' C 0.7530(4) 0.8414(3) 0.5488(3) 0.0361(12) Uani 0.5 1 d . . P I 1
H54' H 0.7732 0.8112 0.5974 0.043 Uiso 0.5 1 calc R U P I 1
C55' C 0.7063(4) 0.9213(3) 0.5440(3) 0.0391(12) Uani 0.5 1 d . . P I 1
C56' C 0.6793(4) 0.9645(3) 0.4711(3) 0.0389(12) Uani 0.5 1 d . . P I 1
H56' H 0.6474 1.0187 0.4679 0.047 Uiso 0.5 1 calc R U P I 1
C57' C 0.6978(4) 0.9305(3) 0.4029(3) 0.0371(12) Uani 0.5 1 d . . P I 1
C58' C 0.7430(4) 0.8506(3) 0.4089(3) 0.0390(12) Uani 0.5 1 d . . P I 1
H58' H 0.7557 0.8258 0.3634 0.047 Uiso 0.5 1 calc R U P I 1
C59' C 0.6725(4) 0.9815(3) 0.3255(3) 0.0377(12) Uani 0.5 1 d . . P I 1
C60' C 0.6737(4) 1.0704(3) 0.3104(3) 0.0363(12) Uani 0.5 1 d . . P I 1
H60' H 0.6860 1.0977 0.3513 0.044 Uiso 0.5 1 calc R U P I 1
C61' C 0.6575(4) 1.1190(4) 0.2378(3) 0.0303(12) Uani 0.5 1 d . . P I 1
H61' H 0.6578 1.1793 0.2289 0.036 Uiso 0.5 1 calc R U P I 1
C62' C 0.6408(5) 1.0794(9) 0.1780(8) 0.029(2) Uani 0.5 1 d . . P I 1
C63' C 0.6330(5) 0.9914(7) 0.1934(6) 0.038(2) Uani 0.5 1 d . . P I 1
H63' H 0.6159 0.9652 0.1537 0.045 Uiso 0.5 1 calc R U P I 1
C64' C 0.6500(5) 0.9426(3) 0.2661(3) 0.0412(13) Uani 0.5 1 d . . P I 1
H64' H 0.6464 0.8827 0.2758 0.049 Uiso 0.5 1 calc R U P I 1
C65' C 0.6894(4) 0.9623(3) 0.6134(3) 0.0360(12) Uani 0.5 1 d . . P I 1
C66' C 0.6612(5) 0.9163(3) 0.6868(3) 0.0442(14) Uani 0.5 1 d . . P I 1
H66' H 0.6542 0.8574 0.6925 0.053 Uiso 0.5 1 calc R U P I 1
C67' C 0.6434(5) 0.9560(5) 0.7511(4) 0.0423(17) Uani 0.5 1 d . . P I 1
H67' H 0.6260 0.9237 0.8008 0.051 Uiso 0.5 1 calc R U P I 1
C68' C 0.6510(5) 1.0424(4) 0.7433(3) 0.0320(12) Uani 0.5 1 d . . P I 1
C69' C 0.6789(4) 1.0888(3) 0.6704(3) 0.0355(12) Uani 0.5 1 d . . P I 1
H69' H 0.6847 1.1480 0.6649 0.043 Uiso 0.5 1 calc R U P I 1
C70' C 0.6984(4) 1.0496(3) 0.6061(3) 0.0418(13) Uani 0.5 1 d . . P I 1
H70' H 0.7178 1.0818 0.5570 0.050 Uiso 0.5 1 calc R U P I 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0152(17) . ?
Co1 O5 2.0419(17) 1_564 ?
Co1 N1 2.131(2) . ?
Co1 N2 2.157(2) 1_655 ?
Co1 O7 2.1773(17) 1_565 ?
Co1 O8 2.1779(17) 1_565 ?
Co1 C52 2.495(2) 1_565 ?
Co2 O6 2.0140(17) . ?
Co2 O2 2.0409(17) 1_546 ?
Co2 N3 2.137(2) . ?
Co2 N4 2.154(2) 1_655 ?
Co2 O3 2.1712(18) 1_545 ?
Co2 O4 2.1861(17) 1_545 ?
Co2 C72 2.502(2) 1_545 ?
F1 C27 1.368(4) . ?
F2 C24 1.327(5) . ?
F3 C11 1.336(5) . ?
F4 C8 1.351(4) . ?
F1' C23 1.386(5) . ?
F2' C26 1.326(4) . ?
F3' C7 1.333(5) . ?
F4' C10 1.355(5) . ?
O1 C71 1.248(3) . ?
O2 C71 1.257(3) . ?
O2 Co2 2.0410(17) 1_564 ?
O3 C72 1.266(3) . ?
O3 Co2 2.1711(18) 1_565 ?
O4 C72 1.248(3) . ?
O4 Co2 2.1861(17) 1_565 ?
O5 C33 1.262(3) . ?
O5 Co1 2.0419(17) 1_546 ?
O6 C33 1.250(3) . ?
O7 C52 1.259(3) . ?
O7 Co1 2.1772(17) 1_545 ?
O8 C52 1.249(3) . ?
O8 Co1 2.1779(17) 1_545 ?
O9 C42' 1.393(6) . ?
O9 C53' 1.403(6) . ?
O9' C42 1.397(6) . ?
O9' C53 1.402(6) . ?
N1 C14 1.340(3) . ?
N1 C15 1.345(3) . ?
N2 C5 1.336(4) . ?
N2 C1 1.341(3) . ?
N2 Co1 2.157(2) 1_455 ?
N3 C31 1.333(3) . ?
N3 C30 1.347(3) . ?
N4 C17 1.333(4) . ?
N4 C21 1.336(3) . ?
N4 Co2 2.154(2) 1_455 ?
C1 C2 1.382(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C6 1.480(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 C11 1.396(4) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 C12 1.485(4) . ?
C10 C11 1.372(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C16 1.403(4) . ?
C13 C14 1.376(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 C22 1.470(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.384(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 C28 1.479(4) . ?
C26 C27 1.371(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C32 1.384(4) . ?
C28 C29 1.403(4) . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.393(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.501(3) . ?
C33 C34' 1.522(3) . ?
C39 C34 1.3900 . ?
C39 C38 1.3900 . ?
C39 H39 0.9500 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C40 1.497(5) . ?
C38 H38 0.9500 . ?
C40 C41 1.393(7) . ?
C40 C45 1.395(7) . ?
C41 C42 1.400(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.364(7) . ?
C43 C44 1.417(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(7) . ?
C44 C46 1.499(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(7) . ?
C46 C51 1.395(7) . ?
C47 C48 1.383(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(8) . ?
C49 C52 1.528(6) . ?
C50 C51 1.362(8) . ?
C50 H50 0.9500 . ?
C51 C40 1.922(9) 2_666 ?
C51 C41 1.969(8) 2_666 ?
C51 H51 0.9500 . ?
C52 C49' 1.532(6) . ?
C52 Co1 2.495(2) 1_545 ?
C53 C54 1.372(7) . ?
C53 C58 1.377(7) . ?
C54 C55 1.406(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(7) . ?
C55 C65 1.488(7) . ?
C56 C57 1.402(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.402(7) . ?
C57 C59 1.492(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(7) . ?
C59 C64 1.400(7) . ?
C60 C61 1.382(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(16) . ?
C62 C71 1.488(12) . ?
C63 C64 1.380(12) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.388(7) . ?
C65 C70 1.400(7) . ?
C66 C67 1.384(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.371(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.392(8) . ?
C68 C72 1.488(6) . ?
C69 C70 1.363(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C62' 1.531(13) . ?
C72 C68' 1.549(6) . ?
C72 Co2 2.502(2) 1_565 ?
C38' C39' 1.3900 . ?
C38' C37' 1.3900 . ?
C38' H38' 0.9500 . ?
C39' C34' 1.3900 . ?
C39' H39' 0.9500 . ?
C34' C35' 1.3900 . ?
C35' C36' 1.3900 . ?
C35' H35' 0.9500 . ?
C36' C37' 1.3900 . ?
C36' H36' 0.9500 . ?
C37' C40' 1.507(5) . ?
C40' C45' 1.388(7) . ?
C40' C41' 1.389(7) . ?
C41' C42' 1.398(7) . ?
C41' H41' 0.9500 . ?
C42' C43' 1.385(7) . ?
C43' C44' 1.408(8) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.390(7) . ?
C44' C46' 1.476(7) . ?
C45' H45' 0.9500 . ?
C46' C51' 1.395(7) . ?
C46' C47' 1.399(8) . ?
C47' C48' 1.385(8) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.380(9) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.392(8) . ?
C50' C51' 1.397(7) . ?
C50' H50' 0.9500 . ?
C51' H51' 0.9500 . ?
C53' C58' 1.376(7) . ?
C53' C54' 1.405(7) . ?
C54' C55' 1.397(7) . ?
C54' H54' 0.9500 . ?
C55' C56' 1.397(7) . ?
C55' C65' 1.475(7) . ?
C56' C57' 1.396(7) . ?
C56' H56' 0.9500 . ?
C57' C58' 1.385(8) . ?
C57' C59' 1.493(7) . ?
C58' H58' 0.9500 . ?
C59' C64' 1.397(7) . ?
C59' C60' 1.402(7) . ?
C60' C61' 1.377(8) . ?
C60' H60' 0.9500 . ?
C61' C62' 1.381(15) . ?
C61' H61' 0.9500 . ?
C62' C63' 1.401(17) . ?
C63' C64' 1.381(12) . ?
C63' H63' 0.9500 . ?
C64' H64' 0.9500 . ?
C65' C66' 1.401(7) . ?
C65' C70' 1.405(7) . ?
C66' C67' 1.385(9) . ?
C66' H66' 0.9500 . ?
C67' C68' 1.385(10) . ?
C67' H67' 0.9500 . ?
C68' C69' 1.396(8) . ?
C69' C70' 1.382(7) . ?
C69' H69' 0.9500 . ?
C70' H70' 0.9500 . ?

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
O1 Co1 O5 117.47(7) . 1_564 ?
O1 Co1 N1 91.71(8) . . ?
O5 Co1 N1 91.82(7) 1_564 . ?
O1 Co1 N2 87.30(8) . 1_655 ?
O5 Co1 N2 87.55(8) 1_564 1_655 ?
N1 Co1 N2 178.41(8) . 1_655 ?
O1 Co1 O7 90.14(7) . 1_565 ?
O5 Co1 O7 152.08(7) 1_564 1_565 ?
N1 Co1 O7 91.35(8) . 1_565 ?
N2 Co1 O7 89.89(8) 1_655 1_565 ?
O1 Co1 O8 150.17(7) . 1_565 ?
O5 Co1 O8 91.83(7) 1_564 1_565 ?
N1 Co1 O8 92.85(8) . 1_565 ?
N2 Co1 O8 88.63(8) 1_655 1_565 ?
O7 Co1 O8 60.31(6) 1_565 1_565 ?
O1 Co1 C52 120.23(8) . 1_565 ?
O5 Co1 C52 121.79(8) 1_564 1_565 ?
N1 Co1 C52 93.53(9) . 1_565 ?
N2 Co1 C52 88.05(9) 1_655 1_565 ?
O7 Co1 C52 30.30(8) 1_565 1_565 ?
O8 Co1 C52 30.04(8) 1_565 1_565 ?
O6 Co2 O2 117.78(7) . 1_546 ?
O6 Co2 N3 87.53(8) . . ?
O2 Co2 N3 89.39(7) 1_546 . ?
O6 Co2 N4 91.38(8) . 1_655 ?
O2 Co2 N4 90.34(8) 1_546 1_655 ?
N3 Co2 N4 178.60(8) . 1_655 ?
O6 Co2 O3 90.21(7) . 1_545 ?
O2 Co2 O3 152.01(7) 1_546 1_545 ?
N3 Co2 O3 91.32(8) . 1_545 ?
N4 Co2 O3 89.56(8) 1_655 1_545 ?
O6 Co2 O4 150.20(7) . 1_545 ?
O2 Co2 O4 91.74(7) 1_546 1_545 ?
N3 Co2 O4 88.91(8) . 1_545 ?
N4 Co2 O4 92.47(8) 1_655 1_545 ?
O3 Co2 O4 60.30(7) 1_545 1_545 ?
O6 Co2 C72 120.44(8) . 1_545 ?
O2 Co2 C72 121.66(8) 1_546 1_545 ?
N3 Co2 C72 89.60(9) . 1_545 ?
N4 Co2 C72 91.71(9) 1_655 1_545 ?
O3 Co2 C72 30.39(8) 1_545 1_545 ?
O4 Co2 C72 29.92(8) 1_545 1_545 ?
C71 O1 Co1 159.23(17) . . ?
C71 O2 Co2 120.18(15) . 1_564 ?
C72 O3 Co2 89.40(15) . 1_565 ?
C72 O4 Co2 89.18(15) . 1_565 ?
C33 O5 Co1 119.70(15) . 1_546 ?
C33 O6 Co2 161.02(17) . . ?
C52 O7 Co1 88.95(15) . 1_545 ?
C52 O8 Co1 89.17(15) . 1_545 ?
C42' O9 C53' 111.9(4) . . ?
C42 O9' C53 112.0(4) . . ?
C14 N1 C15 116.9(2) . . ?
C14 N1 Co1 121.25(16) . . ?
C15 N1 Co1 121.87(17) . . ?
C5 N2 C1 117.3(2) . . ?
C5 N2 Co1 120.94(18) . 1_455 ?
C1 N2 Co1 121.64(18) . 1_455 ?
C31 N3 C30 117.5(2) . . ?
C31 N3 Co2 121.70(17) . . ?
C30 N3 Co2 120.72(17) . . ?
C17 N4 C21 116.8(2) . . ?
C17 N4 Co2 121.15(19) . 1_455 ?
C21 N4 Co2 121.91(18) . 1_455 ?
N2 C1 C2 122.9(3) . . ?
N2 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 C6 121.7(3) . . ?
C4 C3 C6 121.5(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N2 C5 C4 123.1(3) . . ?
N2 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C11 116.3(3) . . ?
C7 C6 C3 121.8(3) . . ?
C11 C6 C3 121.9(3) . . ?
F3' C7 C8 115.2(3) . . ?
F3' C7 C6 123.0(3) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
F4 C8 C7 114.4(3) . . ?
F4 C8 C9 123.1(3) . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 115.7(3) . . ?
C8 C9 C12 122.0(2) . . ?
C10 C9 C12 122.3(3) . . ?
F4' C10 C11 114.7(3) . . ?
F4' C10 C9 123.1(3) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
F3 C11 C10 115.9(3) . . ?
F3 C11 C6 122.6(3) . . ?
C10 C11 C6 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C13 C12 C16 117.1(2) . . ?
C13 C12 C9 121.2(2) . . ?
C16 C12 C9 121.6(2) . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
N1 C14 C13 123.6(2) . . ?
N1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
N1 C15 C16 123.4(2) . . ?
N1 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C12 119.3(2) . . ?
C15 C16 H16 120.4 . . ?
C12 C16 H16 120.4 . . ?
N4 C17 C18 123.7(3) . . ?
N4 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 116.6(3) . . ?
C20 C19 C22 121.8(3) . . ?
C18 C19 C22 121.6(3) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N4 C21 C20 123.1(3) . . ?
N4 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C27 C22 C23 115.6(3) . . ?
C27 C22 C19 122.0(3) . . ?
C23 C22 C19 122.4(3) . . ?
C24 C23 F1' 114.9(3) . . ?
C24 C23 C22 122.2(3) . . ?
F1' C23 C22 121.3(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
F2 C24 C23 115.1(3) . . ?
F2 C24 C25 122.1(3) . . ?
C23 C24 C25 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 115.4(3) . . ?
C24 C25 C28 122.7(3) . . ?
C26 C25 C28 121.9(2) . . ?
F2' C26 C27 114.9(3) . . ?
F2' C26 C25 122.2(3) . . ?
C27 C26 C25 122.5(3) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
F1 C27 C26 114.2(3) . . ?
F1 C27 C22 123.7(3) . . ?
C26 C27 C22 122.0(3) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
C32 C28 C29 117.0(2) . . ?
C32 C28 C25 121.1(2) . . ?
C29 C28 C25 121.9(2) . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N3 C30 C29 123.0(3) . . ?
N3 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
N3 C31 C32 123.1(2) . . ?
N3 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C28 C32 C31 119.7(2) . . ?
C28 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
O6 C33 O5 124.1(2) . . ?
O6 C33 C34 116.4(3) . . ?
O5 C33 C34 118.8(3) . . ?
O6 C33 C34' 119.2(2) . . ?
O5 C33 C34' 116.4(2) . . ?
C34 C39 C38 120.0 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C34 C35 120.0 . . ?
C39 C34 C33 120.8(3) . . ?
C35 C34 C33 119.1(3) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 121.3(3) . . ?
C36 C37 C40 118.5(3) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C41 C40 C45 118.3(5) . . ?
C41 C40 C37 120.6(4) . . ?
C45 C40 C37 121.0(4) . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 O9' 118.9(5) . . ?
C43 C42 C41 122.8(5) . . ?
O9' C42 C41 118.2(4) . . ?
C42 C43 C44 118.5(5) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C45 C44 C43 118.8(4) . . ?
C45 C44 C46 120.3(5) . . ?
C43 C44 C46 120.8(5) . . ?
C44 C45 C40 122.2(5) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
C47 C46 C51 118.2(5) . . ?
C47 C46 C44 121.7(5) . . ?
C51 C46 C44 120.1(5) . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 119.6(5) . . ?
C48 C49 C52 121.1(5) . . ?
C50 C49 C52 119.0(5) . . ?
C51 C50 C49 120.4(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C46 120.9(5) . . ?
C50 C51 C40 94.6(5) . 2_666 ?
C46 C51 C40 100.8(5) . 2_666 ?
C50 C51 C41 73.9(4) . 2_666 ?
C46 C51 C41 142.7(6) . 2_666 ?
C40 C51 C41 41.9(3) 2_666 2_666 ?
C50 C51 H51 119.5 . . ?
C46 C51 H51 119.5 . . ?
C40 C51 H51 74.2 2_666 . ?
C41 C51 H51 58.3 2_666 . ?
O8 C52 O7 121.4(2) . . ?
O8 C52 C49 117.8(3) . . ?
O7 C52 C49 118.6(3) . . ?
O8 C52 C49' 120.1(3) . . ?
O7 C52 C49' 116.2(3) . . ?
O8 C52 Co1 60.79(13) . 1_545 ?
O7 C52 Co1 60.75(13) . 1_545 ?
C49 C52 Co1 168.4(3) . 1_545 ?
C49' C52 Co1 161.2(3) . 1_545 ?
C54 C53 C58 122.6(5) . . ?
C54 C53 O9' 118.8(4) . . ?
C58 C53 O9' 118.6(4) . . ?
C53 C54 C55 119.4(5) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 118.7(5) . . ?
C56 C55 C65 120.5(5) . . ?
C54 C55 C65 120.7(5) . . ?
C55 C56 C57 121.1(5) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C58 119.0(5) . . ?
C56 C57 C59 121.0(5) . . ?
C58 C57 C59 120.0(4) . . ?
C53 C58 C57 119.2(4) . . ?
C53 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C60 C59 C64 117.7(5) . . ?
C60 C59 C57 120.2(4) . . ?
C64 C59 C57 122.1(5) . . ?
C61 C60 C59 120.9(5) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C61 C62 120.3(7) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C63 C62 C61 119.2(10) . . ?
C63 C62 C71 121.7(9) . . ?
C61 C62 C71 119.0(8) . . ?
C62 C63 C64 120.6(9) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C59 121.1(6) . . ?
C63 C64 H64 119.4 . . ?
C59 C64 H64 119.4 . . ?
C66 C65 C70 117.0(5) . . ?
C66 C65 C55 122.8(5) . . ?
C70 C65 C55 120.1(5) . . ?
C67 C66 C65 121.1(5) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C68 C67 C66 120.6(6) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 119.3(6) . . ?
C67 C68 C72 121.9(5) . . ?
C69 C68 C72 118.7(5) . . ?
C70 C69 C68 119.8(5) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C65 122.1(5) . . ?
C69 C70 H70 118.9 . . ?
C65 C70 H70 118.9 . . ?
O1 C71 O2 124.0(2) . . ?
O1 C71 C62 120.5(5) . . ?
O2 C71 C62 115.0(5) . . ?
O1 C71 C62' 114.6(5) . . ?
O2 C71 C62' 120.3(5) . . ?
O4 C72 O3 121.1(2) . . ?
O4 C72 C68 118.3(3) . . ?
O3 C72 C68 118.4(3) . . ?
O4 C72 C68' 120.1(3) . . ?
O3 C72 C68' 116.9(3) . . ?
O4 C72 Co2 60.89(13) . 1_565 ?
O3 C72 Co2 60.20(13) . 1_565 ?
C68 C72 Co2 163.4(3) . 1_565 ?
C68' C72 Co2 167.2(3) . 1_565 ?
C39' C38' C37' 120.0 . . ?
C39' C38' H38' 120.0 . . ?
C37' C38' H38' 120.0 . . ?
C34' C39' C38' 120.0 . . ?
C34' C39' H39' 120.0 . . ?
C38' C39' H39' 120.0 . . ?
C39' C34' C35' 120.0 . . ?
C39' C34' C33 120.2(3) . . ?
C35' C34' C33 119.7(3) . . ?
C34' C35' C36' 120.0 . . ?
C34' C35' H35' 120.0 . . ?
C36' C35' H35' 120.0 . . ?
C37' C36' C35' 120.0 . . ?
C37' C36' H36' 120.0 . . ?
C35' C36' H36' 120.0 . . ?
C36' C37' C38' 120.0 . . ?
C36' C37' C40' 119.2(3) . . ?
C38' C37' C40' 120.7(3) . . ?
C45' C40' C41' 118.9(5) . . ?
C45' C40' C37' 120.5(5) . . ?
C41' C40' C37' 120.5(4) . . ?
C40' C41' C42' 119.5(4) . . ?
C40' C41' H41' 120.2 . . ?
C42' C41' H41' 120.2 . . ?
C43' C42' O9 119.1(5) . . ?
C43' C42' C41' 121.5(5) . . ?
O9 C42' C41' 119.1(4) . . ?
C42' C43' C44' 119.0(5) . . ?
C42' C43' H43' 120.5 . . ?
C44' C43' H43' 120.5 . . ?
C45' C44' C43' 118.8(5) . . ?
C45' C44' C46' 120.2(5) . . ?
C43' C44' C46' 121.0(5) . . ?
C40' C45' C44' 122.1(5) . . ?
C40' C45' H45' 118.9 . . ?
C44' C45' H45' 118.9 . . ?
C51' C46' C47' 118.6(5) . . ?
C51' C46' C44' 119.0(5) . . ?
C47' C46' C44' 122.4(5) . . ?
C48' C47' C46' 120.2(5) . . ?
C48' C47' H47' 119.9 . . ?
C46' C47' H47' 119.9 . . ?
C49' C48' C47' 121.4(6) . . ?
C49' C48' H48' 119.3 . . ?
C47' C48' H48' 119.3 . . ?
C48' C49' C50' 119.0(5) . . ?
C48' C49' C52 119.6(5) . . ?
C50' C49' C52 121.4(5) . . ?
C49' C50' C51' 120.2(5) . . ?
C49' C50' H50' 119.9 . . ?
C51' C50' H50' 119.9 . . ?
C46' C51' C50' 120.6(5) . . ?
C46' C51' H51' 119.7 . . ?
C50' C51' H51' 119.7 . . ?
C58' C53' O9 119.8(4) . . ?
C58' C53' C54' 121.5(5) . . ?
O9 C53' C54' 118.6(4) . . ?
C55' C54' C53' 118.5(5) . . ?
C55' C54' H54' 120.7 . . ?
C53' C54' H54' 120.7 . . ?
C56' C55' C54' 119.0(5) . . ?
C56' C55' C65' 119.9(5) . . ?
C54' C55' C65' 121.0(5) . . ?
C57' C56' C55' 122.1(5) . . ?
C57' C56' H56' 118.9 . . ?
C55' C56' H56' 118.9 . . ?
C58' C57' C56' 118.1(5) . . ?
C58' C57' C59' 121.7(4) . . ?
C56' C57' C59' 120.1(5) . . ?
C53' C58' C57' 120.7(5) . . ?
C53' C58' H58' 119.7 . . ?
C57' C58' H58' 119.7 . . ?
C64' C59' C60' 118.6(5) . . ?
C64' C59' C57' 121.7(5) . . ?
C60' C59' C57' 119.7(4) . . ?
C61' C60' C59' 121.5(5) . . ?
C61' C60' H60' 119.2 . . ?
C59' C60' H60' 119.2 . . ?
C60' C61' C62' 119.4(7) . . ?
C60' C61' H61' 120.3 . . ?
C62' C61' H61' 120.3 . . ?
C61' C62' C63' 119.9(11) . . ?
C61' C62' C71 120.0(10) . . ?
C63' C62' C71 120.0(10) . . ?
C64' C63' C62' 120.4(9) . . ?
C64' C63' H63' 119.8 . . ?
C62' C63' H63' 119.8 . . ?
C63' C64' C59' 119.9(6) . . ?
C63' C64' H64' 120.1 . . ?
C59' C64' H64' 120.1 . . ?
C66' C65' C70' 118.6(5) . . ?
C66' C65' C55' 121.2(5) . . ?
C70' C65' C55' 120.1(5) . . ?
C67' C66' C65' 120.7(5) . . ?
C67' C66' H66' 119.6 . . ?
C65' C66' H66' 119.6 . . ?
C68' C67' C66' 120.4(6) . . ?
C68' C67' H67' 119.8 . . ?
C66' C67' H67' 119.8 . . ?
C67' C68' C69' 119.3(5) . . ?
C67' C68' C72 119.2(5) . . ?
C69' C68' C72 121.3(5) . . ?
C70' C69' C68' 120.8(5) . . ?
C70' C69' H69' 119.6 . . ?
C68' C69' H69' 119.6 . . ?
C69' C70' C65' 120.1(5) . . ?
C69' C70' H70' 119.9 . . ?
C65' C70' H70' 119.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C1 C2 -0.6(4) . . . . ?
Co1 N2 C1 C2 176.0(2) 1_455 . . . ?
N2 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C2 C3 C6 179.0(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C6 C3 C4 C5 -178.7(3) . . . . ?
C1 N2 C5 C4 0.9(5) . . . . ?
Co1 N2 C5 C4 -175.8(3) 1_455 . . . ?
C3 C4 C5 N2 -0.4(5) . . . . ?
C2 C3 C6 C7 -39.3(4) . . . . ?
C4 C3 C6 C7 139.0(3) . . . . ?
C2 C3 C6 C11 140.9(3) . . . . ?
C4 C3 C6 C11 -40.7(5) . . . . ?
C11 C6 C7 F3' 177.4(4) . . . . ?
C3 C6 C7 F3' -2.3(5) . . . . ?
C11 C6 C7 C8 1.1(4) . . . . ?
C3 C6 C7 C8 -178.6(3) . . . . ?
C6 C7 C8 F4 179.2(3) . . . . ?
F3' C7 C8 C9 -176.8(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
F4 C8 C9 C10 179.7(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
F4 C8 C9 C12 0.7(4) . . . . ?
C7 C8 C9 C12 -179.8(3) . . . . ?
C8 C9 C10 F4' -175.1(4) . . . . ?
C12 C9 C10 F4' 3.8(6) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C12 C9 C10 C11 180.0(3) . . . . ?
C9 C10 C11 F3 179.5(4) . . . . ?
F4' C10 C11 C6 176.3(4) . . . . ?
C9 C10 C11 C6 -0.1(6) . . . . ?
C7 C6 C11 F3 179.5(4) . . . . ?
C3 C6 C11 F3 -0.8(6) . . . . ?
C7 C6 C11 C10 -0.9(5) . . . . ?
C3 C6 C11 C10 178.8(3) . . . . ?
C8 C9 C12 C13 33.5(4) . . . . ?
C10 C9 C12 C13 -145.4(3) . . . . ?
C8 C9 C12 C16 -148.6(3) . . . . ?
C10 C9 C12 C16 32.5(4) . . . . ?
C16 C12 C13 C14 0.4(4) . . . . ?
C9 C12 C13 C14 178.3(2) . . . . ?
C15 N1 C14 C13 -1.3(4) . . . . ?
Co1 N1 C14 C13 178.60(18) . . . . ?
C12 C13 C14 N1 0.7(4) . . . . ?
C14 N1 C15 C16 0.7(4) . . . . ?
Co1 N1 C15 C16 -179.1(2) . . . . ?
N1 C15 C16 C12 0.3(4) . . . . ?
C13 C12 C16 C15 -0.8(4) . . . . ?
C9 C12 C16 C15 -178.8(3) . . . . ?
C21 N4 C17 C18 1.3(5) . . . . ?
Co2 N4 C17 C18 176.9(3) 1_455 . . . ?
N4 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C17 C18 C19 C22 -179.5(3) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C22 C19 C20 C21 179.4(3) . . . . ?
C17 N4 C21 C20 -1.4(4) . . . . ?
Co2 N4 C21 C20 -177.0(2) 1_455 . . . ?
C19 C20 C21 N4 0.8(5) . . . . ?
C20 C19 C22 C27 -39.3(4) . . . . ?
C18 C19 C22 C27 140.1(4) . . . . ?
C20 C19 C22 C23 142.5(3) . . . . ?
C18 C19 C22 C23 -38.1(5) . . . . ?
C27 C22 C23 C24 1.4(5) . . . . ?
C19 C22 C23 C24 179.7(3) . . . . ?
C27 C22 C23 F1' 166.5(4) . . . . ?
C19 C22 C23 F1' -15.2(6) . . . . ?
C22 C23 C24 F2 -172.9(4) . . . . ?
F1' C23 C24 C25 -167.4(4) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
F2 C24 C25 C26 171.5(4) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
F2 C24 C25 C28 -9.5(6) . . . . ?
C23 C24 C25 C28 179.6(3) . . . . ?
C24 C25 C26 F2' -172.7(3) . . . . ?
C28 C25 C26 F2' 8.2(5) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C28 C25 C26 C27 -178.9(3) . . . . ?
C25 C26 C27 F1 176.8(3) . . . . ?
F2' C26 C27 C22 173.2(3) . . . . ?
C25 C26 C27 C22 -0.1(5) . . . . ?
C23 C22 C27 F1 -177.3(4) . . . . ?
C19 C22 C27 F1 4.4(5) . . . . ?
C23 C22 C27 C26 -0.7(5) . . . . ?
C19 C22 C27 C26 -179.0(3) . . . . ?
C24 C25 C28 C32 -147.4(3) . . . . ?
C26 C25 C28 C32 31.6(4) . . . . ?
C24 C25 C28 C29 31.8(4) . . . . ?
C26 C25 C28 C29 -149.2(3) . . . . ?
C32 C28 C29 C30 1.1(4) . . . . ?
C25 C28 C29 C30 -178.1(3) . . . . ?
C31 N3 C30 C29 -0.6(4) . . . . ?
Co2 N3 C30 C29 176.3(2) . . . . ?
C28 C29 C30 N3 -0.1(5) . . . . ?
C30 N3 C31 C32 0.3(4) . . . . ?
Co2 N3 C31 C32 -176.51(18) . . . . ?
C29 C28 C32 C31 -1.4(4) . . . . ?
C25 C28 C32 C31 177.9(2) . . . . ?
N3 C31 C32 C28 0.7(4) . . . . ?
Co2 O6 C33 O5 -79.3(6) . . . . ?
Co2 O6 C33 C34 109.9(5) . . . . ?
Co2 O6 C33 C34' 93.6(6) . . . . ?
Co1 O5 C33 O6 -0.7(3) 1_546 . . . ?
Co1 O5 C33 C34 170.0(3) 1_546 . . . ?
Co1 O5 C33 C34' -173.8(3) 1_546 . . . ?
C38 C39 C34 C35 0.0 . . . . ?
C38 C39 C34 C33 -175.2(5) . . . . ?
O6 C33 C34 C39 164.4(2) . . . . ?
O5 C33 C34 C39 -6.9(4) . . . . ?
O6 C33 C34 C35 -10.9(5) . . . . ?
O5 C33 C34 C35 177.8(2) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C36 175.3(5) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 -174.7(4) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C40 C37 C38 C39 174.6(5) . . . . ?
C34 C39 C38 C37 0.0 . . . . ?
C38 C37 C40 C41 -28.8(7) . . . . ?
C36 C37 C40 C41 145.9(4) . . . . ?
C38 C37 C40 C45 154.3(5) . . . . ?
C36 C37 C40 C45 -31.1(7) . . . . ?
C45 C40 C41 C42 1.4(8) . . . . ?
C37 C40 C41 C42 -175.6(5) . . . . ?
C53 O9' C42 C43 -95.3(6) . . . . ?
C53 O9' C42 C41 88.8(6) . . . . ?
C40 C41 C42 C43 0.6(9) . . . . ?
C40 C41 C42 O9' 176.4(5) . . . . ?
O9' C42 C43 C44 -177.6(5) . . . . ?
C41 C42 C43 C44 -1.8(9) . . . . ?
C42 C43 C44 C45 1.0(8) . . . . ?
C42 C43 C44 C46 177.1(5) . . . . ?
C43 C44 C45 C40 1.0(9) . . . . ?
C46 C44 C45 C40 -175.2(5) . . . . ?
C41 C40 C45 C44 -2.2(9) . . . . ?
C37 C40 C45 C44 174.8(5) . . . . ?
C45 C44 C46 C47 -149.4(6) . . . . ?
C43 C44 C46 C47 34.6(9) . . . . ?
C45 C44 C46 C51 32.3(9) . . . . ?
C43 C44 C46 C51 -143.8(6) . . . . ?
C51 C46 C47 C48 -0.1(10) . . . . ?
C44 C46 C47 C48 -178.5(6) . . . . ?
C46 C47 C48 C49 -1.1(11) . . . . ?
C47 C48 C49 C50 2.0(11) . . . . ?
C47 C48 C49 C52 -172.3(6) . . . . ?
C48 C49 C50 C51 -1.9(11) . . . . ?
C52 C49 C50 C51 172.5(6) . . . . ?
C49 C50 C51 C46 0.7(11) . . . . ?
C49 C50 C51 C40 106.3(7) . . . 2_666 ?
C49 C50 C51 C41 143.1(7) . . . 2_666 ?
C47 C46 C51 C50 0.2(10) . . . . ?
C44 C46 C51 C50 178.6(6) . . . . ?
C47 C46 C51 C40 -101.9(6) . . . 2_666 ?
C44 C46 C51 C40 76.5(6) . . . 2_666 ?
C47 C46 C51 C41 -104.4(8) . . . 2_666 ?
C44 C46 C51 C41 74.0(9) . . . 2_666 ?
Co1 O8 C52 O7 -3.8(3) 1_545 . . . ?
Co1 O8 C52 C49 -166.9(4) 1_545 . . . ?
Co1 O8 C52 C49' 158.4(4) 1_545 . . . ?
Co1 O7 C52 O8 3.8(3) 1_545 . . . ?
Co1 O7 C52 C49 166.7(4) 1_545 . . . ?
Co1 O7 C52 C49' -159.0(4) 1_545 . . . ?
C48 C49 C52 O8 -17.1(8) . . . . ?
C50 C49 C52 O8 168.6(5) . . . . ?
C48 C49 C52 O7 179.4(6) . . . . ?
C50 C49 C52 O7 5.1(8) . . . . ?
C48 C49 C52 Co1 -97.1(15) . . . 1_545 ?
C50 C49 C52 Co1 88.6(15) . . . 1_545 ?
C42 O9' C53 C54 -94.6(5) . . . . ?
C42 O9' C53 C58 89.1(5) . . . . ?
C58 C53 C54 C55 -1.8(8) . . . . ?
O9' C53 C54 C55 -177.9(5) . . . . ?
C53 C54 C55 C56 -1.0(8) . . . . ?
C53 C54 C55 C65 176.5(5) . . . . ?
C54 C55 C56 C57 3.3(9) . . . . ?
C65 C55 C56 C57 -174.2(5) . . . . ?
C55 C56 C57 C58 -2.8(9) . . . . ?
C55 C56 C57 C59 173.2(5) . . . . ?
C54 C53 C58 C57 2.3(8) . . . . ?
O9' C53 C58 C57 178.5(5) . . . . ?
C56 C57 C58 C53 0.0(8) . . . . ?
C59 C57 C58 C53 -176.0(5) . . . . ?
C56 C57 C59 C60 -23.9(8) . . . . ?
C58 C57 C59 C60 152.0(5) . . . . ?
C56 C57 C59 C64 157.9(6) . . . . ?
C58 C57 C59 C64 -26.2(8) . . . . ?
C64 C59 C60 C61 -0.1(9) . . . . ?
C57 C59 C60 C61 -178.4(6) . . . . ?
C59 C60 C61 C62 2.6(10) . . . . ?
C60 C61 C62 C63 -2.2(11) . . . . ?
C60 C61 C62 C71 177.3(6) . . . . ?
C61 C62 C63 C64 -0.8(12) . . . . ?
C71 C62 C63 C64 179.7(6) . . . . ?
C62 C63 C64 C59 3.4(11) . . . . ?
C60 C59 C64 C63 -2.9(10) . . . . ?
C57 C59 C64 C63 175.3(6) . . . . ?
C56 C55 C65 C66 -152.1(6) . . . . ?
C54 C55 C65 C66 30.4(9) . . . . ?
C56 C55 C65 C70 31.4(9) . . . . ?
C54 C55 C65 C70 -146.1(6) . . . . ?
C70 C65 C66 C67 -1.2(10) . . . . ?
C55 C65 C66 C67 -177.8(7) . . . . ?
C65 C66 C67 C68 -0.3(12) . . . . ?
C66 C67 C68 C69 0.6(12) . . . . ?
C66 C67 C68 C72 -175.8(6) . . . . ?
C67 C68 C69 C70 0.7(12) . . . . ?
C72 C68 C69 C70 177.2(7) . . . . ?
C68 C69 C70 C65 -2.3(12) . . . . ?
C66 C65 C70 C69 2.6(11) . . . . ?
C55 C65 C70 C69 179.3(7) . . . . ?
Co1 O1 C71 O2 80.3(5) . . . . ?
Co1 O1 C71 C62 -92.0(6) . . . . ?
Co1 O1 C71 C62' -111.6(6) . . . . ?
Co2 O2 C71 O1 0.0(3) 1_564 . . . ?
Co2 O2 C71 C62 172.7(4) 1_564 . . . ?
Co2 O2 C71 C62' -167.4(4) 1_564 . . . ?
C63 C62 C71 O1 -175.2(6) . . . . ?
C61 C62 C71 O1 5.4(8) . . . . ?
C63 C62 C71 O2 11.9(8) . . . . ?
C61 C62 C71 O2 -167.6(5) . . . . ?
Co2 O4 C72 O3 1.8(3) 1_565 . . . ?
Co2 O4 C72 C68 -161.1(4) 1_565 . . . ?
Co2 O4 C72 C68' 165.3(4) 1_565 . . . ?
Co2 O3 C72 O4 -1.8(3) 1_565 . . . ?
Co2 O3 C72 C68 161.1(4) 1_565 . . . ?
Co2 O3 C72 C68' -165.8(3) 1_565 . . . ?
C67 C68 C72 O4 -12.1(9) . . . . ?
C69 C68 C72 O4 171.4(5) . . . . ?
C67 C68 C72 O3 -175.5(6) . . . . ?
C69 C68 C72 O3 8.0(8) . . . . ?
C67 C68 C72 Co2 -94.8(11) . . . 1_565 ?
C69 C68 C72 Co2 88.7(11) . . . 1_565 ?
C37' C38' C39' C34' 0.0 . . . . ?
C38' C39' C34' C35' 0.0 . . . . ?
C38' C39' C34' C33 176.5(5) . . . . ?
O6 C33 C34' C39' 172.8(2) . . . . ?
O5 C33 C34' C39' -13.7(4) . . . . ?
O6 C33 C34' C35' -10.6(5) . . . . ?
O5 C33 C34' C35' 162.8(3) . . . . ?
C39' C34' C35' C36' 0.0 . . . . ?
C33 C34' C35' C36' -176.6(5) . . . . ?
C34' C35' C36' C37' 0.0 . . . . ?
C35' C36' C37' C38' 0.0 . . . . ?
C35' C36' C37' C40' 177.2(5) . . . . ?
C39' C38' C37' C36' 0.0 . . . . ?
C39' C38' C37' C40' -177.2(5) . . . . ?
C36' C37' C40' C45' 26.6(7) . . . . ?
C38' C37' C40' C45' -156.3(5) . . . . ?
C36' C37' C40' C41' -150.2(5) . . . . ?
C38' C37' C40' C41' 27.0(7) . . . . ?
C45' C40' C41' C42' 2.0(9) . . . . ?
C37' C40' C41' C42' 178.7(5) . . . . ?
C53' O9 C42' C43' 94.8(6) . . . . ?
C53' O9 C42' C41' -91.0(6) . . . . ?
C40' C41' C42' C43' -3.6(9) . . . . ?
C40' C41' C42' O9 -177.6(5) . . . . ?
O9 C42' C43' C44' 176.8(5) . . . . ?
C41' C42' C43' C44' 2.8(9) . . . . ?
C42' C43' C44' C45' -0.4(9) . . . . ?
C42' C43' C44' C46' -177.5(5) . . . . ?
C41' C40' C45' C44' 0.4(9) . . . . ?
C37' C40' C45' C44' -176.4(5) . . . . ?
C43' C44' C45' C40' -1.2(9) . . . . ?
C46' C44' C45' C40' 175.9(6) . . . . ?
C45' C44' C46' C51' -40.9(9) . . . . ?
C43' C44' C46' C51' 136.1(6) . . . . ?
C45' C44' C46' C47' 139.4(6) . . . . ?
C43' C44' C46' C47' -43.6(9) . . . . ?
C51' C46' C47' C48' 0.0(10) . . . . ?
C44' C46' C47' C48' 179.7(6) . . . . ?
C46' C47' C48' C49' 1.0(11) . . . . ?
C47' C48' C49' C50' -2.2(11) . . . . ?
C47' C48' C49' C52 175.5(6) . . . . ?
O8 C52 C49' C48' 22.5(8) . . . . ?
O7 C52 C49' C48' -174.4(5) . . . . ?
Co1 C52 C49' C48' 109.6(9) 1_545 . . . ?
O8 C52 C49' C50' -159.9(5) . . . . ?
O7 C52 C49' C50' 3.2(8) . . . . ?
Co1 C52 C49' C50' -72.7(10) 1_545 . . . ?
C48' C49' C50' C51' 2.4(10) . . . . ?
C52 C49' C50' C51' -175.3(5) . . . . ?
C47' C46' C51' C50' 0.2(9) . . . . ?
C44' C46' C51' C50' -179.5(6) . . . . ?
C49' C50' C51' C46' -1.4(10) . . . . ?
C42' O9 C53' C58' -88.2(6) . . . . ?
C42' O9 C53' C54' 95.8(6) . . . . ?
C58' C53' C54' C55' 1.8(9) . . . . ?
O9 C53' C54' C55' 177.8(5) . . . . ?
C53' C54' C55' C56' -1.3(9) . . . . ?
C53' C54' C55' C65' -178.0(5) . . . . ?
C54' C55' C56' C57' -0.2(9) . . . . ?
C65' C55' C56' C57' 176.5(5) . . . . ?
C55' C56' C57' C58' 1.2(9) . . . . ?
C55' C56' C57' C59' -176.0(6) . . . . ?
O9 C53' C58' C57' -176.8(5) . . . . ?
C54' C53' C58' C57' -0.8(9) . . . . ?
C56' C57' C58' C53' -0.7(9) . . . . ?
C59' C57' C58' C53' 176.5(5) . . . . ?
C58' C57' C59' C64' 34.6(9) . . . . ?
C56' C57' C59' C64' -148.3(6) . . . . ?
C58' C57' C59' C60' -143.4(6) . . . . ?
C56' C57' C59' C60' 33.8(9) . . . . ?
C64' C59' C60' C61' -3.3(9) . . . . ?
C57' C59' C60' C61' 174.8(6) . . . . ?
C59' C60' C61' C62' -0.9(10) . . . . ?
C60' C61' C62' C63' 5.6(11) . . . . ?
C60' C61' C62' C71 -178.3(6) . . . . ?
O1 C71 C62' C61' 11.7(8) . . . . ?
O2 C71 C62' C61' -179.7(5) . . . . ?
O1 C71 C62' C63' -172.1(6) . . . . ?
O2 C71 C62' C63' -3.5(9) . . . . ?
C61' C62' C63' C64' -6.2(13) . . . . ?
C71 C62' C63' C64' 177.6(7) . . . . ?
C62' C63' C64' C59' 2.0(12) . . . . ?
C60' C59' C64' C63' 2.6(10) . . . . ?
C57' C59' C64' C63' -175.3(7) . . . . ?
C56' C55' C65' C66' 137.6(6) . . . . ?
C54' C55' C65' C66' -45.7(9) . . . . ?
C56' C55' C65' C70' -40.0(9) . . . . ?
C54' C55' C65' C70' 136.7(6) . . . . ?
C70' C65' C66' C67' -0.7(10) . . . . ?
C55' C65' C66' C67' -178.4(7) . . . . ?
C65' C66' C67' C68' 1.8(12) . . . . ?
C66' C67' C68' C69' -1.7(11) . . . . ?
C66' C67' C68' C72 174.6(6) . . . . ?
O4 C72 C68' C67' 22.9(8) . . . . ?
O3 C72 C68' C67' -173.0(5) . . . . ?
Co2 C72 C68' C67' 113.5(12) 1_565 . . . ?
O4 C72 C68' C69' -160.9(5) . . . . ?
O3 C72 C68' C69' 3.3(7) . . . . ?
Co2 C72 C68' C69' -70.3(14) 1_565 . . . ?
C67' C68' C69' C70' 0.5(10) . . . . ?
C72 C68' C69' C70' -175.7(5) . . . . ?
C68' C69' C70' C65' 0.6(9) . . . . ?
C66' C65' C70' C69' -0.5(9) . . . . ?
C55' C65' C70' C69' 177.2(5) . . . . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.067


