# 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_17OBA004
_database_code_depnum_ccdc_archive 'CCDC 1874019'
loop_
_audit_author_name
_audit_author_address
'Antonio Luis Llamas-Saiz'
;Universidad Santiago de Compostela
Spain
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'POB-024 - 17OBA004'
_chemical_formula_moiety         'C40 H48 Co4 N4 O20, 0.743(C H2 Cl2)'
_chemical_formula_sum            'C40.74 H49.49 Cl1.49 Co4 N4 O20'
_chemical_formula_iupac          ?
_chemical_formula_weight         1203.62

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7374(4)
_cell_length_b                   13.1866(4)
_cell_length_c                   18.5347(6)
_cell_angle_alpha                103.879(2)
_cell_angle_beta                 103.877(2)
_cell_angle_gamma                100.988(2)
_cell_volume                     2608.31(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.3728
_cell_measurement_theta_max      27.5177
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.074
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1230

_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'SIEMENS KFN MO 2K-90'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'κ--geometry diffractometer'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            42525
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             11957
_reflns_number_gt                8814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1188
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         11957
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+7.4892P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.006
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.5951(2) 0.65781(18) 0.16859(13) 0.0142(5) Uani d . . . 1.000000 . .
Co Co1 0.67182(4) 0.55473(3) 0.19369(3) 0.01358(11) Uani d . . . 1.000000 . .
N N1 0.7579(3) 0.4482(2) 0.22012(17) 0.0162(6) Uani d . . . 1.000000 . .
C C2 0.7141(3) 0.3404(3) 0.1863(2) 0.0186(7) Uani d . . . 1.000000 . .
H H2 0.640636 0.313773 0.144350 0.022000 Uiso calc U . R 1.000000 . .
C C3 0.7724(3) 0.2673(3) 0.2106(2) 0.0206(8) Uani d . . . 1.000000 . .
H H3 0.740489 0.191742 0.185034 0.025000 Uiso calc U . R 1.000000 . .
C C4 0.8789(3) 0.3063(3) 0.2732(2) 0.0185(7) Uani d . . . 1.000000 . .
C C5 0.9261(3) 0.4178(3) 0.3048(2) 0.0174(7) Uani d . . . 1.000000 . .
H H5 1.000670 0.447208 0.345657 0.021000 Uiso calc U . R 1.000000 . .
C C6 0.8640(3) 0.4850(3) 0.2764(2) 0.0185(7) Uani d . . . 1.000000 . .
H H6 0.897966 0.561044 0.297787 0.022000 Uiso calc U . R 1.000000 . .
C C7 0.9406(3) 0.2340(3) 0.3107(2) 0.0214(8) Uani d . . . 1.000000 . .
O O8 1.0160(3) 0.2681(2) 0.37378(17) 0.0327(7) Uani d . . . 1.000000 . .
O O9 0.8983(2) 0.13099(19) 0.26724(16) 0.0243(6) Uani d . . . 1.000000 . .
C C10 0.9505(4) 0.0532(3) 0.2998(3) 0.0279(9) Uani d . . . 1.000000 . .
H H10A 0.895039 -0.020394 0.274296 0.034000 Uiso calc U . R 1.000000 . .
H H10B 0.959173 0.071859 0.356214 0.034000 Uiso calc U . R 1.000000 . .
C C11 1.0727(4) 0.0541(3) 0.2877(3) 0.0319(10) Uani d . . . 1.000000 . .
H H11A 1.064068 0.035678 0.231896 0.048000 Uiso calc U . R 1.000000 . .
H H11B 1.105483 0.000951 0.309135 0.048000 Uiso calc U . R 1.000000 . .
H H11C 1.128278 0.126428 0.314327 0.048000 Uiso calc U . R 1.000000 . .
O O12 0.5701(2) 0.45060(18) 0.09403(14) 0.0161(5) Uani d . . . 1.000000 . .
O O13 0.3916(2) 0.48457(18) 0.10548(14) 0.0162(5) Uani d . . . 1.000000 . .
C C14 0.4556(3) 0.4312(3) 0.0732(2) 0.0174(7) Uani d . . . 1.000000 . .
C C15 0.3865(3) 0.3357(3) 0.0035(2) 0.0209(8) Uani d . . . 1.000000 . .
H H15A 0.395618 0.352869 -0.043727 0.031000 Uiso calc U . R 1.000000 . .
H H15B 0.300233 0.318387 0.000588 0.031000 Uiso calc U . R 1.000000 . .
H H15C 0.418519 0.273344 0.008089 0.031000 Uiso calc U . R 1.000000 . .
O O21 0.5503(2) 0.71695(18) 0.29184(14) 0.0165(5) Uani d . . . 1.000000 . .
Co Co21 0.62017(4) 0.62187(4) 0.33676(3) 0.01612(11) Uani d . . . 1.000000 . .
N N21 0.6886(3) 0.5212(2) 0.38530(17) 0.0176(6) Uani d . . . 1.000000 . .
C C22 0.7869(3) 0.5527(3) 0.4483(2) 0.0183(7) Uani d . . . 1.000000 . .
H H22 0.824761 0.627882 0.471745 0.022000 Uiso calc U . R 1.000000 . .
C C23 0.8353(3) 0.4801(3) 0.4804(2) 0.0198(8) Uani d . . . 1.000000 . .
H H23 0.905224 0.505030 0.524773 0.024000 Uiso calc U . R 1.000000 . .
C C24 0.7798(3) 0.3697(3) 0.4466(2) 0.0190(7) Uani d . . . 1.000000 . .
C C25 0.6772(3) 0.3374(3) 0.3832(2) 0.0248(8) Uani d . . . 1.000000 . .
H H25 0.636298 0.262803 0.359815 0.030000 Uiso calc U . R 1.000000 . .
C C26 0.6344(3) 0.4145(3) 0.3540(2) 0.0232(8) Uani d . . . 1.000000 . .
H H26 0.563836 0.391250 0.310123 0.028000 Uiso calc U . R 1.000000 . .
C C27 0.8256(4) 0.2838(3) 0.4755(2) 0.0251(8) Uani d . . . 1.000000 . .
O O28 0.7805(3) 0.1887(2) 0.44395(19) 0.0451(9) Uani d . . . 1.000000 . .
O O29 0.9205(2) 0.32456(19) 0.53955(15) 0.0208(6) Uani d . . . 1.000000 . .
C C30 0.9703(4) 0.2459(3) 0.5724(2) 0.0248(9) Uani d . . . 1.000000 . .
H H30A 1.058353 0.277069 0.599573 0.030000 Uiso calc U . R 1.000000 . .
H H30B 0.960050 0.179805 0.529942 0.030000 Uiso calc U . R 1.000000 . .
C C31 0.9063(4) 0.2168(4) 0.6290(3) 0.0392(11) Uani d . . . 1.000000 . .
H H31A 0.821188 0.177695 0.600787 0.059000 Uiso calc U . R 1.000000 . .
H H31B 0.909621 0.282978 0.668147 0.059000 Uiso calc U . R 1.000000 . .
H H31C 0.946429 0.170656 0.654744 0.059000 Uiso calc U . R 1.000000 . .
O O32 0.7040(2) 0.7461(2) 0.42998(15) 0.0211(5) Uani d . . . 1.000000 . .
O O33 0.7728(2) 0.86136(19) 0.36697(14) 0.0187(5) Uani d . . . 1.000000 . .
C C34 0.7610(3) 0.8367(3) 0.4270(2) 0.0211(8) Uani d . . . 1.000000 . .
C C35 0.8196(4) 0.9240(3) 0.5036(2) 0.0354(10) Uani d . . . 1.000000 . .
H H35A 0.885468 0.977611 0.498778 0.053000 Uiso calc U . R 1.000000 . .
H H35B 0.852848 0.891938 0.543828 0.053000 Uiso calc U . R 1.000000 . .
H H35C 0.758818 0.959448 0.518269 0.053000 Uiso calc U . R 1.000000 . .
O O41 0.7442(2) 0.65477(18) 0.29287(14) 0.0147(5) Uani d . . . 1.000000 . .
Co Co41 0.68772(4) 0.76454(4) 0.26181(3) 0.01460(11) Uani d . . . 1.000000 . .
N N41 0.6284(2) 0.8814(2) 0.23014(17) 0.0163(6) Uani d . . . 1.000000 . .
C C42 0.6113(3) 0.8835(3) 0.1565(2) 0.0202(8) Uani d . . . 1.000000 . .
H H42 0.635155 0.831608 0.122065 0.024000 Uiso calc U . R 1.000000 . .
C C43 0.5600(3) 0.9583(3) 0.1283(2) 0.0216(8) Uani d . . . 1.000000 . .
H H43 0.548355 0.957608 0.075684 0.026000 Uiso calc U . R 1.000000 . .
C C44 0.5265(3) 1.0341(3) 0.1793(2) 0.0192(8) Uani d . . . 1.000000 . .
C C45 0.5450(3) 1.0334(3) 0.2556(2) 0.0218(8) Uani d . . . 1.000000 . .
H H45 0.522206 1.084509 0.291202 0.026000 Uiso calc U . R 1.000000 . .
C C46 0.5977(3) 0.9564(3) 0.2790(2) 0.0205(8) Uani d . . . 1.000000 . .
H H46 0.612619 0.956931 0.331758 0.025000 Uiso calc U . R 1.000000 . .
C C47 0.4676(3) 1.1135(3) 0.1482(2) 0.0211(8) Uani d . . . 1.000000 . .
O O48 0.4605(3) 1.1224(2) 0.08414(17) 0.0327(7) Uani d . . . 1.000000 . .
O O49 0.4275(2) 1.1719(2) 0.20064(16) 0.0260(6) Uani d . . . 1.000000 . .
C C50 0.3616(4) 1.2476(3) 0.1763(3) 0.0290(9) Uani d . . . 1.000000 . .
H H50A 0.307968 1.214739 0.121992 0.035000 Uiso calc U . R 1.000000 . .
H H50B 0.419529 1.314825 0.179179 0.035000 Uiso calc U . R 1.000000 . .
C C51 0.2878(4) 1.2722(4) 0.2306(3) 0.0446(12) Uani d . . . 1.000000 . .
H H51A 0.244538 1.325069 0.217363 0.067000 Uiso calc U . R 1.000000 . .
H H51B 0.341674 1.302168 0.284255 0.067000 Uiso calc U . R 1.000000 . .
H H51C 0.228780 1.205539 0.225661 0.067000 Uiso calc U . R 1.000000 . .
O O52 0.8235(2) 0.79204(18) 0.22082(14) 0.0168(5) Uani d . . . 1.000000 . .
O O53 0.8050(2) 0.61584(19) 0.15776(14) 0.0172(5) Uani d . . . 1.000000 . .
C C54 0.8553(3) 0.7162(3) 0.1795(2) 0.0182(7) Uani d . . . 1.000000 . .
C C55 0.9653(3) 0.7510(3) 0.1541(3) 0.0279(9) Uani d . . . 1.000000 . .
H H55A 0.942382 0.728969 0.097067 0.042000 Uiso calc U . R 1.000000 . .
H H55B 1.028068 0.716822 0.174167 0.042000 Uiso calc U . R 1.000000 . .
H H55C 0.997042 0.829939 0.174527 0.042000 Uiso calc U . R 1.000000 . .
O O61 0.5507(2) 0.51826(18) 0.23987(14) 0.0150(5) Uani d . . . 1.000000 . .
Co Co61 0.46150(4) 0.60524(4) 0.19935(3) 0.01539(11) Uani d . . . 1.000000 . .
N N61 0.3665(3) 0.6924(2) 0.15130(18) 0.0176(6) Uani d . . . 1.000000 . .
C C62 0.3276(3) 0.7680(3) 0.1941(2) 0.0219(8) Uani d . . . 1.000000 . .
H H62 0.343140 0.776916 0.248244 0.026000 Uiso calc U . R 1.000000 . .
C C63 0.2657(3) 0.8336(3) 0.1617(2) 0.0225(8) Uani d . . . 1.000000 . .
H H63 0.239180 0.886633 0.193276 0.027000 Uiso calc U . R 1.000000 . .
C C64 0.2428(3) 0.8208(3) 0.0826(2) 0.0214(8) Uani d . . . 1.000000 . .
C C65 0.2813(3) 0.7413(3) 0.0376(2) 0.0222(8) Uani d . . . 1.000000 . .
H H65 0.264691 0.729320 -0.016944 0.027000 Uiso calc U . R 1.000000 . .
C C66 0.3450(3) 0.6798(3) 0.0748(2) 0.0205(8) Uani d . . . 1.000000 . .
H H66 0.374203 0.627217 0.044951 0.025000 Uiso calc U . R 1.000000 . .
C C67 0.1753(3) 0.8915(3) 0.0480(2) 0.0255(9) Uani d . . . 1.000000 . .
O O68 0.1338(3) 0.9559(2) 0.08375(18) 0.0360(7) Uani d . . . 1.000000 . .
O O69 0.1670(3) 0.8737(3) -0.02731(18) 0.0410(8) Uani d . . . 1.000000 . .
C C70 0.0927(5) 0.9303(4) -0.0697(3) 0.0465(13) Uani d . . . 1.000000 . .
H H70A 0.019903 0.932250 -0.051774 0.056000 Uiso calc U . R 1.000000 . .
H H70B 0.064864 0.890747 -0.126031 0.056000 Uiso calc U . R 1.000000 . .
C C71 0.1635(5) 1.0423(5) -0.0566(4) 0.069(2) Uani d . . . 1.000000 . .
H H71A 0.240756 1.040622 -0.067827 0.104000 Uiso calc U . R 1.000000 . .
H H71B 0.179813 1.084647 -0.002288 0.104000 Uiso calc U . R 1.000000 . .
H H71C 0.116934 1.075568 -0.091163 0.104000 Uiso calc U . R 1.000000 . .
O O72 0.3388(2) 0.5601(2) 0.24809(16) 0.0222(6) Uani d . . . 1.000000 . .
O O73 0.4719(2) 0.5806(2) 0.36543(15) 0.0236(6) Uani d . . . 1.000000 . .
C C74 0.3668(3) 0.5588(3) 0.3182(2) 0.0237(8) Uani d . . . 1.000000 . .
C C75 0.2616(4) 0.5300(4) 0.3493(3) 0.0391(11) Uani d . . . 1.000000 . .
H H75A 0.186694 0.496372 0.305745 0.059000 Uiso calc U . R 1.000000 . .
H H75B 0.253154 0.595749 0.383307 0.059000 Uiso calc U . R 1.000000 . .
H H75C 0.276564 0.479090 0.378997 0.059000 Uiso calc U . R 1.000000 . .
C C1 0.1076(5) 0.4383(4) 0.0851(4) 0.0296(13) Uani d . P . 0.743(3) A 1
H H1A 0.120775 0.462586 0.040477 0.035000 Uiso calc U P R 0.743(3) A 1
H H1B 0.182253 0.473196 0.129777 0.035000 Uiso calc U P R 0.743(3) A 1
Cl Cl2 0.08511(14) 0.29998(11) 0.06123(10) 0.0412(5) Uani d . P . 0.743(3) A 1
Cl Cl3 -0.01367(14) 0.48129(13) 0.10924(11) 0.0445(5) Uani d . P . 0.743(3) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 Co1 . 1.856(2) ?
O1 Co61 . 1.862(2) ?
O1 Co41 . 1.870(2) ?
Co1 O41 . 1.871(2) ?
Co1 O61 . 1.872(2) ?
Co1 O53 . 1.953(2) ?
Co1 O12 . 1.955(2) ?
Co1 N1 . 1.967(3) ?
Co1 Co61 . 2.6955(7) ?
Co1 Co41 . 2.7015(6) ?
Co1 Co21 . 2.8341(7) ?
N1 C6 . 1.334(4) ?
N1 C2 . 1.348(4) ?
C2 C3 . 1.383(5) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.396(5) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.390(5) ?
C4 C7 . 1.502(5) ?
C5 C6 . 1.370(5) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 O8 . 1.205(4) ?
C7 O9 . 1.329(4) ?
O9 C10 . 1.467(4) ?
C10 C11 . 1.502(6) ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
O12 C14 . 1.263(4) ?
O13 C14 . 1.277(4) ?
O13 Co61 . 1.929(2) ?
C14 C15 . 1.497(5) ?
C15 H15A . 0.980000 ?
C15 H15B . 0.980000 ?
C15 H15C . 0.980000 ?
O21 Co21 . 1.872(2) ?
O21 Co41 . 1.876(2) ?
O21 Co61 . 1.882(2) ?
Co21 O61 . 1.858(2) ?
Co21 O41 . 1.862(2) ?
Co21 O73 . 1.957(3) ?
Co21 O32 . 1.962(3) ?
Co21 N21 . 1.962(3) ?
Co21 Co61 . 2.7027(7) ?
Co21 Co41 . 2.7040(6) ?
N21 C22 . 1.344(5) ?
N21 C26 . 1.346(5) ?
C22 C23 . 1.382(5) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.392(5) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.378(5) ?
C24 C27 . 1.499(5) ?
C25 C26 . 1.380(5) ?
C25 H25 . 0.950000 ?
C26 H26 . 0.950000 ?
C27 O28 . 1.201(5) ?
C27 O29 . 1.330(5) ?
O29 C30 . 1.467(4) ?
C30 C31 . 1.507(6) ?
C30 H30A . 0.990000 ?
C30 H30B . 0.990000 ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
O32 C34 . 1.274(4) ?
O33 C34 . 1.263(4) ?
O33 Co41 . 1.953(2) ?
C34 C35 . 1.504(5) ?
C35 H35A . 0.980000 ?
C35 H35B . 0.980000 ?
C35 H35C . 0.980000 ?
O41 Co41 . 1.857(2) ?
Co41 O52 . 1.934(2) ?
Co41 N41 . 1.962(3) ?
Co41 Co61 . 2.8347(6) ?
N41 C46 . 1.338(5) ?
N41 C42 . 1.339(5) ?
C42 C43 . 1.390(5) ?
C42 H42 . 0.950000 ?
C43 C44 . 1.386(5) ?
C43 H43 . 0.950000 ?
C44 C45 . 1.380(5) ?
C44 C47 . 1.511(5) ?
C45 C46 . 1.387(5) ?
C45 H45 . 0.950000 ?
C46 H46 . 0.950000 ?
C47 O48 . 1.206(5) ?
C47 O49 . 1.325(5) ?
O49 C50 . 1.464(4) ?
C50 C51 . 1.496(6) ?
C50 H50A . 0.990000 ?
C50 H50B . 0.990000 ?
C51 H51A . 0.980000 ?
C51 H51B . 0.980000 ?
C51 H51C . 0.980000 ?
O52 C54 . 1.280(4) ?
O53 C54 . 1.263(4) ?
C54 C55 . 1.506(5) ?
C55 H55A . 0.980000 ?
C55 H55B . 0.980000 ?
C55 H55C . 0.980000 ?
O61 Co61 . 1.863(2) ?
Co61 O72 . 1.949(3) ?
Co61 N61 . 1.965(3) ?
N61 C62 . 1.341(5) ?
N61 C66 . 1.342(5) ?
C62 C63 . 1.383(5) ?
C62 H62 . 0.950000 ?
C63 C64 . 1.388(5) ?
C63 H63 . 0.950000 ?
C64 C65 . 1.394(5) ?
C64 C67 . 1.494(5) ?
C65 C66 . 1.394(5) ?
C65 H65 . 0.950000 ?
C66 H66 . 0.950000 ?
C67 O68 . 1.200(5) ?
C67 O69 . 1.335(5) ?
O69 C70 . 1.461(5) ?
C70 C71 . 1.482(8) ?
C70 H70A . 0.990000 ?
C70 H70B . 0.990000 ?
C71 H71A . 0.980000 ?
C71 H71B . 0.980000 ?
C71 H71C . 0.980000 ?
O72 C74 . 1.268(5) ?
O73 C74 . 1.264(4) ?
C74 C75 . 1.505(5) ?
C75 H75A . 0.980000 ?
C75 H75B . 0.980000 ?
C75 H75C . 0.980000 ?
C1 Cl2 . 1.722(5) ?
C1 Cl3 . 1.743(5) ?
C1 H1A . 0.990000 ?
C1 H1B . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 O1 Co61 . . 92.93(10) ?
Co1 O1 Co41 . . 92.95(10) ?
Co61 O1 Co41 . . 98.84(11) ?
O1 Co1 O41 . . 86.39(10) ?
O1 Co1 O61 . . 86.57(10) ?
O41 Co1 O61 . . 80.81(10) ?
O1 Co1 O53 . . 88.91(10) ?
O41 Co1 O53 . . 90.85(10) ?
O61 Co1 O53 . . 170.74(10) ?
O1 Co1 O12 . . 89.08(10) ?
O41 Co1 O12 . . 170.28(10) ?
O61 Co1 O12 . . 90.34(10) ?
O53 Co1 O12 . . 97.67(10) ?
O1 Co1 N1 . . 178.21(11) ?
O41 Co1 N1 . . 93.14(11) ?
O61 Co1 N1 . . 95.06(11) ?
O53 Co1 N1 . . 89.38(11) ?
O12 Co1 N1 . . 91.63(11) ?
O1 Co1 Co61 . . 43.63(7) ?
O41 Co1 Co61 . . 87.43(7) ?
O61 Co1 Co61 . . 43.66(7) ?
O53 Co1 Co61 . . 132.53(7) ?
O12 Co1 Co61 . . 83.36(7) ?
N1 Co1 Co61 . . 138.09(9) ?
O1 Co1 Co41 . . 43.73(7) ?
O41 Co1 Co41 . . 43.36(7) ?
O61 Co1 Co41 . . 87.49(7) ?
O53 Co1 Co41 . . 83.66(7) ?
O12 Co1 Co41 . . 132.81(7) ?
N1 Co1 Co41 . . 135.52(9) ?
Co61 Co1 Co41 . . 63.368(17) ?
O1 Co1 Co21 . . 83.84(7) ?
O41 Co1 Co21 . . 40.49(7) ?
O61 Co1 Co21 . . 40.37(7) ?
O53 Co1 Co21 . . 131.03(7) ?
O12 Co1 Co21 . . 130.41(7) ?
N1 Co1 Co21 . . 96.92(9) ?
Co61 Co1 Co21 . . 58.453(17) ?
Co41 Co1 Co21 . . 58.421(17) ?
C6 N1 C2 . . 118.4(3) ?
C6 N1 Co1 . . 117.8(2) ?
C2 N1 Co1 . . 123.8(2) ?
N1 C2 C3 . . 122.2(3) ?
N1 C2 H2 . . 118.900000 ?
C3 C2 H2 . . 118.900000 ?
C2 C3 C4 . . 118.8(3) ?
C2 C3 H3 . . 120.600000 ?
C4 C3 H3 . . 120.600000 ?
C5 C4 C3 . . 118.1(3) ?
C5 C4 C7 . . 118.7(3) ?
C3 C4 C7 . . 123.1(3) ?
C6 C5 C4 . . 119.4(3) ?
C6 C5 H5 . . 120.300000 ?
C4 C5 H5 . . 120.300000 ?
N1 C6 C5 . . 122.8(3) ?
N1 C6 H6 . . 118.600000 ?
C5 C6 H6 . . 118.600000 ?
O8 C7 O9 . . 126.0(3) ?
O8 C7 C4 . . 122.2(3) ?
O9 C7 C4 . . 111.7(3) ?
C7 O9 C10 . . 116.0(3) ?
O9 C10 C11 . . 110.7(3) ?
O9 C10 H10A . . 109.500000 ?
C11 C10 H10A . . 109.500000 ?
O9 C10 H10B . . 109.500000 ?
C11 C10 H10B . . 109.500000 ?
H10A C10 H10B . . 108.100000 ?
C10 C11 H11A . . 109.500000 ?
C10 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
C10 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
C14 O12 Co1 . . 122.1(2) ?
C14 O13 Co61 . . 122.8(2) ?
O12 C14 O13 . . 126.9(3) ?
O12 C14 C15 . . 117.0(3) ?
O13 C14 C15 . . 116.0(3) ?
C14 C15 H15A . . 109.500000 ?
C14 C15 H15B . . 109.500000 ?
H15A C15 H15B . . 109.500000 ?
C14 C15 H15C . . 109.500000 ?
H15A C15 H15C . . 109.500000 ?
H15B C15 H15C . . 109.500000 ?
Co21 O21 Co41 . . 92.36(10) ?
Co21 O21 Co61 . . 92.11(10) ?
Co41 O21 Co61 . . 97.94(11) ?
O61 Co21 O41 . . 81.43(10) ?
O61 Co21 O21 . . 86.97(10) ?
O41 Co21 O21 . . 86.57(10) ?
O61 Co21 O73 . . 90.56(11) ?
O41 Co21 O73 . . 170.59(11) ?
O21 Co21 O73 . . 88.08(10) ?
O61 Co21 O32 . . 170.85(10) ?
O41 Co21 O32 . . 91.10(10) ?
O21 Co21 O32 . . 87.30(10) ?
O73 Co21 O32 . . 96.39(11) ?
O61 Co21 N21 . . 93.30(11) ?
O41 Co21 N21 . . 95.43(11) ?
O21 Co21 N21 . . 178.00(12) ?
O73 Co21 N21 . . 89.93(11) ?
O32 Co21 N21 . . 92.67(11) ?
O61 Co21 Co61 . . 43.48(7) ?
O41 Co21 Co61 . . 87.40(7) ?
O21 Co21 Co61 . . 44.09(7) ?
O73 Co21 Co61 . . 83.37(8) ?
O32 Co21 Co61 . . 131.39(7) ?
N21 Co21 Co61 . . 135.86(9) ?
O61 Co21 Co41 . . 87.70(7) ?
O41 Co21 Co41 . . 43.29(7) ?
O21 Co21 Co41 . . 43.88(7) ?
O73 Co21 Co41 . . 131.96(8) ?
O32 Co21 Co41 . . 83.22(7) ?
N21 Co21 Co41 . . 138.10(9) ?
Co61 Co21 Co41 . . 63.242(17) ?
O61 Co21 Co1 . . 40.75(7) ?
O41 Co21 Co1 . . 40.73(7) ?
O21 Co21 Co1 . . 84.19(8) ?
O73 Co21 Co1 . . 130.90(8) ?
O32 Co21 Co1 . . 131.38(8) ?
N21 Co21 Co1 . . 97.31(9) ?
Co61 Co21 Co1 . . 58.209(17) ?
Co41 Co21 Co1 . . 58.335(16) ?
C22 N21 C26 . . 117.8(3) ?
C22 N21 Co21 . . 123.7(2) ?
C26 N21 Co21 . . 118.4(2) ?
N21 C22 C23 . . 122.7(3) ?
N21 C22 H22 . . 118.700000 ?
C23 C22 H22 . . 118.700000 ?
C22 C23 C24 . . 119.0(3) ?
C22 C23 H23 . . 120.500000 ?
C24 C23 H23 . . 120.500000 ?
C25 C24 C23 . . 118.5(3) ?
C25 C24 C27 . . 118.0(3) ?
C23 C24 C27 . . 123.6(3) ?
C24 C25 C26 . . 119.4(3) ?
C24 C25 H25 . . 120.300000 ?
C26 C25 H25 . . 120.300000 ?
N21 C26 C25 . . 122.6(3) ?
N21 C26 H26 . . 118.700000 ?
C25 C26 H26 . . 118.700000 ?
O28 C27 O29 . . 124.2(3) ?
O28 C27 C24 . . 123.1(4) ?
O29 C27 C24 . . 112.7(3) ?
C27 O29 C30 . . 116.3(3) ?
O29 C30 C31 . . 110.5(3) ?
O29 C30 H30A . . 109.600000 ?
C31 C30 H30A . . 109.600000 ?
O29 C30 H30B . . 109.600000 ?
C31 C30 H30B . . 109.600000 ?
H30A C30 H30B . . 108.100000 ?
C30 C31 H31A . . 109.500000 ?
C30 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
C30 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
C34 O32 Co21 . . 122.7(2) ?
C34 O33 Co41 . . 122.4(2) ?
O33 C34 O32 . . 127.3(3) ?
O33 C34 C35 . . 116.6(3) ?
O32 C34 C35 . . 116.2(3) ?
C34 C35 H35A . . 109.500000 ?
C34 C35 H35B . . 109.500000 ?
H35A C35 H35B . . 109.500000 ?
C34 C35 H35C . . 109.500000 ?
H35A C35 H35C . . 109.500000 ?
H35B C35 H35C . . 109.500000 ?
Co41 O41 Co21 . . 93.27(10) ?
Co41 O41 Co1 . . 92.86(10) ?
Co21 O41 Co1 . . 98.78(11) ?
O41 Co41 O1 . . 86.39(10) ?
O41 Co41 O21 . . 86.60(10) ?
O1 Co41 O21 . . 81.53(10) ?
O41 Co41 O52 . . 88.79(10) ?
O1 Co41 O52 . . 91.13(10) ?
O21 Co41 O52 . . 171.56(10) ?
O41 Co41 O33 . . 88.37(10) ?
O1 Co41 O33 . . 171.20(10) ?
O21 Co41 O33 . . 91.12(10) ?
O52 Co41 O33 . . 95.82(10) ?
O41 Co41 N41 . . 179.40(12) ?
O1 Co41 N41 . . 94.16(11) ?
O21 Co41 N41 . . 93.25(11) ?
O52 Co41 N41 . . 91.43(11) ?
O33 Co41 N41 . . 91.06(11) ?
O41 Co41 Co1 . . 43.77(7) ?
O1 Co41 Co1 . . 43.32(7) ?
O21 Co41 Co1 . . 88.00(7) ?
O52 Co41 Co1 . . 83.78(7) ?
O33 Co41 Co1 . . 132.11(7) ?
N41 Co41 Co1 . . 136.81(9) ?
O41 Co41 Co21 . . 43.43(7) ?
O1 Co41 Co21 . . 87.39(7) ?
O21 Co41 Co21 . . 43.76(7) ?
O52 Co41 Co21 . . 132.22(7) ?
O33 Co41 Co21 . . 83.94(7) ?
N41 Co41 Co21 . . 136.33(9) ?
Co1 Co41 Co21 . . 63.244(17) ?
O41 Co41 Co61 . . 83.62(7) ?
O1 Co41 Co61 . . 40.48(7) ?
O21 Co41 Co61 . . 41.11(7) ?
O52 Co41 Co61 . . 131.26(7) ?
O33 Co41 Co61 . . 131.80(8) ?
N41 Co41 Co61 . . 96.64(8) ?
Co1 Co41 Co61 . . 58.215(16) ?
Co21 Co41 Co61 . . 58.357(16) ?
C46 N41 C42 . . 118.4(3) ?
C46 N41 Co41 . . 121.9(2) ?
C42 N41 Co41 . . 119.6(2) ?
N41 C42 C43 . . 122.7(3) ?
N41 C42 H42 . . 118.600000 ?
C43 C42 H42 . . 118.600000 ?
C44 C43 C42 . . 118.1(4) ?
C44 C43 H43 . . 121.000000 ?
C42 C43 H43 . . 121.000000 ?
C45 C44 C43 . . 119.7(3) ?
C45 C44 C47 . . 122.2(3) ?
C43 C44 C47 . . 118.1(3) ?
C44 C45 C46 . . 118.5(4) ?
C44 C45 H45 . . 120.800000 ?
C46 C45 H45 . . 120.800000 ?
N41 C46 C45 . . 122.6(4) ?
N41 C46 H46 . . 118.700000 ?
C45 C46 H46 . . 118.700000 ?
O48 C47 O49 . . 125.4(3) ?
O48 C47 C44 . . 123.4(4) ?
O49 C47 C44 . . 111.2(3) ?
C47 O49 C50 . . 116.9(3) ?
O49 C50 C51 . . 107.0(3) ?
O49 C50 H50A . . 110.300000 ?
C51 C50 H50A . . 110.300000 ?
O49 C50 H50B . . 110.300000 ?
C51 C50 H50B . . 110.300000 ?
H50A C50 H50B . . 108.600000 ?
C50 C51 H51A . . 109.500000 ?
C50 C51 H51B . . 109.500000 ?
H51A C51 H51B . . 109.500000 ?
C50 C51 H51C . . 109.500000 ?
H51A C51 H51C . . 109.500000 ?
H51B C51 H51C . . 109.500000 ?
C54 O52 Co41 . . 122.7(2) ?
C54 O53 Co1 . . 122.2(2) ?
O53 C54 O52 . . 127.4(3) ?
O53 C54 C55 . . 116.5(3) ?
O52 C54 C55 . . 116.1(3) ?
C54 C55 H55A . . 109.500000 ?
C54 C55 H55B . . 109.500000 ?
H55A C55 H55B . . 109.500000 ?
C54 C55 H55C . . 109.500000 ?
H55A C55 H55C . . 109.500000 ?
H55B C55 H55C . . 109.500000 ?
Co21 O61 Co61 . . 93.17(10) ?
Co21 O61 Co1 . . 98.88(11) ?
Co61 O61 Co1 . . 92.39(10) ?
O1 Co61 O61 . . 86.67(10) ?
O1 Co61 O21 . . 81.57(10) ?
O61 Co61 O21 . . 86.56(10) ?
O1 Co61 O13 . . 93.20(10) ?
O61 Co61 O13 . . 86.96(10) ?
O21 Co61 O13 . . 171.89(10) ?
O1 Co61 O72 . . 171.03(11) ?
O61 Co61 O72 . . 89.28(10) ?
O21 Co61 O72 . . 90.21(11) ?
O13 Co61 O72 . . 94.58(11) ?
O1 Co61 N61 . . 92.41(11) ?
O61 Co61 N61 . . 177.11(12) ?
O21 Co61 N61 . . 96.02(11) ?
O13 Co61 N61 . . 90.35(11) ?
O72 Co61 N61 . . 92.01(11) ?
O1 Co61 Co1 . . 43.44(7) ?
O61 Co61 Co1 . . 43.95(7) ?
O21 Co61 Co1 . . 88.05(7) ?
O13 Co61 Co1 . . 83.90(7) ?
O72 Co61 Co1 . . 133.22(7) ?
N61 Co61 Co1 . . 134.66(9) ?
O1 Co61 Co21 . . 87.58(7) ?
O61 Co61 Co21 . . 43.35(7) ?
O21 Co61 Co21 . . 43.80(7) ?
O13 Co61 Co21 . . 130.23(7) ?
O72 Co61 Co21 . . 83.99(8) ?
N61 Co61 Co21 . . 139.38(9) ?
Co1 Co61 Co21 . . 63.338(18) ?
O1 Co61 Co41 . . 40.68(7) ?
O61 Co61 Co41 . . 83.78(7) ?
O21 Co61 Co41 . . 40.95(7) ?
O13 Co61 Co41 . . 133.26(7) ?
O72 Co61 Co41 . . 130.86(8) ?
N61 Co61 Co41 . . 97.30(8) ?
Co1 Co61 Co41 . . 58.418(16) ?
Co21 Co61 Co41 . . 58.401(16) ?
C62 N61 C66 . . 119.1(3) ?
C62 N61 Co61 . . 121.3(3) ?
C66 N61 Co61 . . 119.4(2) ?
N61 C62 C63 . . 122.0(4) ?
N61 C62 H62 . . 119.000000 ?
C63 C62 H62 . . 119.000000 ?
C62 C63 C64 . . 119.2(4) ?
C62 C63 H63 . . 120.400000 ?
C64 C63 H63 . . 120.400000 ?
C63 C64 C65 . . 119.1(3) ?
C63 C64 C67 . . 118.9(3) ?
C65 C64 C67 . . 122.0(4) ?
C66 C65 C64 . . 118.2(4) ?
C66 C65 H65 . . 120.900000 ?
C64 C65 H65 . . 120.900000 ?
N61 C66 C65 . . 122.3(4) ?
N61 C66 H66 . . 118.800000 ?
C65 C66 H66 . . 118.800000 ?
O68 C67 O69 . . 124.6(3) ?
O68 C67 C64 . . 123.9(4) ?
O69 C67 C64 . . 111.5(3) ?
C67 O69 C70 . . 116.6(3) ?
O69 C70 C71 . . 110.4(4) ?
O69 C70 H70A . . 109.600000 ?
C71 C70 H70A . . 109.600000 ?
O69 C70 H70B . . 109.600000 ?
C71 C70 H70B . . 109.600000 ?
H70A C70 H70B . . 108.100000 ?
C70 C71 H71A . . 109.500000 ?
C70 C71 H71B . . 109.500000 ?
H71A C71 H71B . . 109.500000 ?
C70 C71 H71C . . 109.500000 ?
H71A C71 H71C . . 109.500000 ?
H71B C71 H71C . . 109.500000 ?
C74 O72 Co61 . . 122.1(2) ?
C74 O73 Co21 . . 122.5(2) ?
O73 C74 O72 . . 127.9(3) ?
O73 C74 C75 . . 116.3(4) ?
O72 C74 C75 . . 115.8(3) ?
C74 C75 H75A . . 109.500000 ?
C74 C75 H75B . . 109.500000 ?
H75A C75 H75B . . 109.500000 ?
C74 C75 H75C . . 109.500000 ?
H75A C75 H75C . . 109.500000 ?
H75B C75 H75C . . 109.500000 ?
Cl2 C1 Cl3 . . 113.3(3) ?
Cl2 C1 H1A . . 108.900000 ?
Cl3 C1 H1A . . 108.900000 ?
Cl2 C1 H1B . . 108.900000 ?
Cl3 C1 H1B . . 108.900000 ?
H1A C1 H1B . . 107.700000 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co61 O1 Co1 O41 . . . . -90.06(10) ?
Co41 O1 Co1 O41 . . . . 8.95(10) ?
Co61 O1 Co1 O61 . . . . -9.06(10) ?
Co41 O1 Co1 O61 . . . . 89.95(10) ?
Co61 O1 Co1 O53 . . . . 179.02(11) ?
Co41 O1 Co1 O53 . . . . -81.97(10) ?
Co61 O1 Co1 O12 . . . . 81.33(10) ?
Co41 O1 Co1 O12 . . . . -179.65(10) ?
Co41 O1 Co1 Co61 . . . . 99.02(12) ?
Co61 O1 Co1 Co41 . . . . -99.02(12) ?
Co61 O1 Co1 Co21 . . . . -49.50(7) ?
Co41 O1 Co1 Co21 . . . . 49.52(7) ?
C6 N1 C2 C3 . . . . 3.2(5) ?
Co1 N1 C2 C3 . . . . -174.8(3) ?
N1 C2 C3 C4 . . . . 1.3(6) ?
C2 C3 C4 C5 . . . . -4.5(5) ?
C2 C3 C4 C7 . . . . 172.0(3) ?
C3 C4 C5 C6 . . . . 3.3(5) ?
C7 C4 C5 C6 . . . . -173.3(3) ?
C2 N1 C6 C5 . . . . -4.5(5) ?
Co1 N1 C6 C5 . . . . 173.6(3) ?
C4 C5 C6 N1 . . . . 1.2(6) ?
C5 C4 C7 O8 . . . . 12.5(6) ?
C3 C4 C7 O8 . . . . -163.9(4) ?
C5 C4 C7 O9 . . . . -169.7(3) ?
C3 C4 C7 O9 . . . . 13.9(5) ?
O8 C7 O9 C10 . . . . -0.7(6) ?
C4 C7 O9 C10 . . . . -178.4(3) ?
C7 O9 C10 C11 . . . . -79.5(4) ?
Co1 O12 C14 O13 . . . . 11.3(5) ?
Co1 O12 C14 C15 . . . . -168.6(2) ?
Co61 O13 C14 O12 . . . . -3.5(5) ?
Co61 O13 C14 C15 . . . . 176.4(2) ?
Co41 O21 Co21 O61 . . . . -89.83(11) ?
Co61 O21 Co21 O61 . . . . 8.21(10) ?
Co41 O21 Co21 O41 . . . . -8.24(10) ?
Co61 O21 Co21 O41 . . . . 89.80(11) ?
Co41 O21 Co21 O73 . . . . 179.51(11) ?
Co61 O21 Co21 O73 . . . . -82.44(11) ?
Co41 O21 Co21 O32 . . . . 83.02(11) ?
Co61 O21 Co21 O32 . . . . -178.93(11) ?
Co41 O21 Co21 Co61 . . . . -98.04(12) ?
Co61 O21 Co21 Co41 . . . . 98.04(12) ?
Co41 O21 Co21 Co1 . . . . -49.04(7) ?
Co61 O21 Co21 Co1 . . . . 49.00(7) ?
C26 N21 C22 C23 . . . . 1.6(5) ?
Co21 N21 C22 C23 . . . . -178.4(3) ?
N21 C22 C23 C24 . . . . -0.4(6) ?
C22 C23 C24 C25 . . . . -1.2(5) ?
C22 C23 C24 C27 . . . . 178.8(4) ?
C23 C24 C25 C26 . . . . 1.6(6) ?
C27 C24 C25 C26 . . . . -178.5(4) ?
C22 N21 C26 C25 . . . . -1.3(6) ?
Co21 N21 C26 C25 . . . . 178.8(3) ?
C24 C25 C26 N21 . . . . -0.3(6) ?
C25 C24 C27 O28 . . . . 3.5(6) ?
C23 C24 C27 O28 . . . . -176.5(4) ?
C25 C24 C27 O29 . . . . -176.2(3) ?
C23 C24 C27 O29 . . . . 3.7(5) ?
O28 C27 O29 C30 . . . . -0.5(6) ?
C24 C27 O29 C30 . . . . 179.3(3) ?
C27 O29 C30 C31 . . . . -88.5(4) ?
Co41 O33 C34 O32 . . . . 6.6(5) ?
Co41 O33 C34 C35 . . . . -172.8(3) ?
Co21 O32 C34 O33 . . . . 0.1(5) ?
Co21 O32 C34 C35 . . . . 179.6(3) ?
O61 Co21 O41 Co41 . . . . 95.78(10) ?
O21 Co21 O41 Co41 . . . . 8.33(10) ?
O32 Co21 O41 Co41 . . . . -78.90(10) ?
N21 Co21 O41 Co41 . . . . -171.69(11) ?
Co61 Co21 O41 Co41 . . . . 52.48(8) ?
Co1 Co21 O41 Co41 . . . . 93.41(11) ?
O61 Co21 O41 Co1 . . . . 2.38(10) ?
O21 Co21 O41 Co1 . . . . -85.08(11) ?
O32 Co21 O41 Co1 . . . . -172.31(10) ?
N21 Co21 O41 Co1 . . . . 94.90(12) ?
Co61 Co21 O41 Co1 . . . . -40.93(8) ?
Co41 Co21 O41 Co1 . . . . -93.41(11) ?
O1 Co1 O41 Co41 . . . . -9.02(10) ?
O61 Co1 O41 Co41 . . . . -96.12(10) ?
O53 Co1 O41 Co41 . . . . 79.84(10) ?
N1 Co1 O41 Co41 . . . . 169.26(11) ?
Co61 Co1 O41 Co41 . . . . -52.70(8) ?
Co21 Co1 O41 Co41 . . . . -93.76(11) ?
O1 Co1 O41 Co21 . . . . 84.74(11) ?
O61 Co1 O41 Co21 . . . . -2.36(10) ?
O53 Co1 O41 Co21 . . . . 173.60(10) ?
N1 Co1 O41 Co21 . . . . -96.98(11) ?
Co61 Co1 O41 Co21 . . . . 41.06(8) ?
Co41 Co1 O41 Co21 . . . . 93.76(11) ?
Co21 O41 Co41 O1 . . . . -90.03(11) ?
Co1 O41 Co41 O1 . . . . 8.95(10) ?
Co21 O41 Co41 O21 . . . . -8.31(10) ?
Co1 O41 Co41 O21 . . . . 90.66(11) ?
Co21 O41 Co41 O52 . . . . 178.76(11) ?
Co1 O41 Co41 O52 . . . . -82.26(10) ?
Co21 O41 Co41 O33 . . . . 82.91(11) ?
Co1 O41 Co41 O33 . . . . -178.12(11) ?
Co21 O41 Co41 Co1 . . . . -98.97(11) ?
Co1 O41 Co41 Co21 . . . . 98.97(11) ?
Co21 O41 Co41 Co61 . . . . -49.47(7) ?
Co1 O41 Co41 Co61 . . . . 49.50(7) ?
Co1 O1 Co41 O41 . . . . -9.02(10) ?
Co61 O1 Co41 O41 . . . . 84.41(11) ?
Co1 O1 Co41 O21 . . . . -96.11(10) ?
Co61 O1 Co41 O21 . . . . -2.68(10) ?
Co1 O1 Co41 O52 . . . . 79.70(10) ?
Co61 O1 Co41 O52 . . . . 173.13(10) ?
Co1 O1 Co41 N41 . . . . 171.21(11) ?
Co61 O1 Co41 N41 . . . . -95.36(12) ?
Co61 O1 Co41 Co1 . . . . 93.43(11) ?
Co1 O1 Co41 Co21 . . . . -52.51(7) ?
Co61 O1 Co41 Co21 . . . . 40.92(8) ?
Co1 O1 Co41 Co61 . . . . -93.43(11) ?
Co21 O21 Co41 O41 . . . . 8.26(10) ?
Co61 O21 Co41 O41 . . . . -84.20(11) ?
Co21 O21 Co41 O1 . . . . 95.11(10) ?
Co61 O21 Co41 O1 . . . . 2.65(10) ?
Co21 O21 Co41 O33 . . . . -80.04(10) ?
Co61 O21 Co41 O33 . . . . -172.50(10) ?
Co21 O21 Co41 N41 . . . . -171.16(11) ?
Co61 O21 Co41 N41 . . . . 96.38(12) ?
Co21 O21 Co41 Co1 . . . . 52.07(8) ?
Co61 O21 Co41 Co1 . . . . -40.40(8) ?
Co61 O21 Co41 Co21 . . . . -92.46(11) ?
Co21 O21 Co41 Co61 . . . . 92.46(11) ?
C46 N41 C42 C43 . . . . -1.8(5) ?
Co41 N41 C42 C43 . . . . 174.5(3) ?
N41 C42 C43 C44 . . . . 0.5(5) ?
C42 C43 C44 C45 . . . . 0.3(5) ?
C42 C43 C44 C47 . . . . -178.4(3) ?
C43 C44 C45 C46 . . . . 0.3(5) ?
C47 C44 C45 C46 . . . . 178.9(3) ?
C42 N41 C46 C45 . . . . 2.4(5) ?
Co41 N41 C46 C45 . . . . -173.8(3) ?
C44 C45 C46 N41 . . . . -1.7(5) ?
C45 C44 C47 O48 . . . . 173.0(4) ?
C43 C44 C47 O48 . . . . -8.4(5) ?
C45 C44 C47 O49 . . . . -6.1(5) ?
C43 C44 C47 O49 . . . . 172.4(3) ?
O48 C47 O49 C50 . . . . 4.6(5) ?
C44 C47 O49 C50 . . . . -176.3(3) ?
C47 O49 C50 C51 . . . . 159.5(3) ?
Co1 O53 C54 O52 . . . . -6.2(5) ?
Co1 O53 C54 C55 . . . . 173.7(2) ?
Co41 O52 C54 O53 . . . . 1.7(5) ?
Co41 O52 C54 C55 . . . . -178.2(2) ?
O41 Co21 O61 Co61 . . . . -95.29(10) ?
O21 Co21 O61 Co61 . . . . -8.31(10) ?
O73 Co21 O61 Co61 . . . . 79.74(11) ?
N21 Co21 O61 Co61 . . . . 169.71(11) ?
Co41 Co21 O61 Co61 . . . . -52.23(7) ?
Co1 Co21 O61 Co61 . . . . -92.92(11) ?
O41 Co21 O61 Co1 . . . . -2.38(10) ?
O21 Co21 O61 Co1 . . . . 84.61(11) ?
O73 Co21 O61 Co1 . . . . 172.66(11) ?
N21 Co21 O61 Co1 . . . . -97.38(12) ?
Co61 Co21 O61 Co1 . . . . 92.92(11) ?
Co41 Co21 O61 Co1 . . . . 40.69(8) ?
O1 Co1 O61 Co21 . . . . -84.53(11) ?
O41 Co1 O61 Co21 . . . . 2.37(10) ?
O12 Co1 O61 Co21 . . . . -173.59(10) ?
N1 Co1 O61 Co21 . . . . 94.74(12) ?
Co61 Co1 O61 Co21 . . . . -93.58(11) ?
Co41 Co1 O61 Co21 . . . . -40.74(8) ?
O1 Co1 O61 Co61 . . . . 9.06(10) ?
O41 Co1 O61 Co61 . . . . 95.95(10) ?
O12 Co1 O61 Co61 . . . . -80.00(10) ?
N1 Co1 O61 Co61 . . . . -171.67(11) ?
Co41 Co1 O61 Co61 . . . . 52.84(7) ?
Co21 Co1 O61 Co61 . . . . 93.58(11) ?
Co1 O1 Co61 O61 . . . . 9.11(10) ?
Co41 O1 Co61 O61 . . . . -84.34(11) ?
Co1 O1 Co61 O21 . . . . 96.12(10) ?
Co41 O1 Co61 O21 . . . . 2.67(10) ?
Co1 O1 Co61 O13 . . . . -77.66(10) ?
Co41 O1 Co61 O13 . . . . -171.10(10) ?
Co1 O1 Co61 N61 . . . . -168.14(12) ?
Co41 O1 Co61 N61 . . . . 98.41(12) ?
Co41 O1 Co61 Co1 . . . . -93.44(11) ?
Co1 O1 Co61 Co21 . . . . 52.51(8) ?
Co41 O1 Co61 Co21 . . . . -40.94(8) ?
Co1 O1 Co61 Co41 . . . . 93.44(11) ?
Co21 O61 Co61 O1 . . . . 90.01(10) ?
Co1 O61 Co61 O1 . . . . -9.02(10) ?
Co21 O61 Co61 O21 . . . . 8.27(10) ?
Co1 O61 Co61 O21 . . . . -90.77(11) ?
Co21 O61 Co61 O13 . . . . -176.61(11) ?
Co1 O61 Co61 O13 . . . . 84.36(10) ?
Co21 O61 Co61 O72 . . . . -81.99(11) ?
Co1 O61 Co61 O72 . . . . 178.98(11) ?
Co21 O61 Co61 Co1 . . . . 99.03(11) ?
Co1 O61 Co61 Co21 . . . . -99.03(11) ?
Co21 O61 Co61 Co41 . . . . 49.28(7) ?
Co1 O61 Co61 Co41 . . . . -49.75(7) ?
Co21 O21 Co61 O1 . . . . -95.34(10) ?
Co41 O21 Co61 O1 . . . . -2.66(10) ?
Co21 O21 Co61 O61 . . . . -8.20(10) ?
Co41 O21 Co61 O61 . . . . 84.48(11) ?
Co21 O21 Co61 O72 . . . . 81.07(11) ?
Co41 O21 Co61 O72 . . . . 173.75(11) ?
Co21 O21 Co61 N61 . . . . 173.11(11) ?
Co41 O21 Co61 N61 . . . . -94.21(12) ?
Co21 O21 Co61 Co1 . . . . -52.17(8) ?
Co41 O21 Co61 Co1 . . . . 40.50(8) ?
Co41 O21 Co61 Co21 . . . . 92.68(11) ?
Co21 O21 Co61 Co41 . . . . -92.68(11) ?
C66 N61 C62 C63 . . . . 0.2(5) ?
Co61 N61 C62 C63 . . . . 176.8(3) ?
N61 C62 C63 C64 . . . . 0.0(5) ?
C62 C63 C64 C65 . . . . 0.9(5) ?
C62 C63 C64 C67 . . . . 179.7(3) ?
C63 C64 C65 C66 . . . . -1.9(5) ?
C67 C64 C65 C66 . . . . 179.3(3) ?
C62 N61 C66 C65 . . . . -1.4(5) ?
Co61 N61 C66 C65 . . . . -178.1(3) ?
C64 C65 C66 N61 . . . . 2.2(5) ?
C63 C64 C67 O68 . . . . -3.8(6) ?
C65 C64 C67 O68 . . . . 175.0(4) ?
C63 C64 C67 O69 . . . . 176.3(3) ?
C65 C64 C67 O69 . . . . -4.9(5) ?
O68 C67 O69 C70 . . . . -5.7(6) ?
C64 C67 O69 C70 . . . . 174.2(4) ?
C67 O69 C70 C71 . . . . 82.4(6) ?
Co21 O73 C74 O72 . . . . -0.6(6) ?
Co21 O73 C74 C75 . . . . -179.1(3) ?
Co61 O72 C74 O73 . . . . -2.9(6) ?
Co61 O72 C74 C75 . . . . 175.6(3) ?



####################################################################### 
# 
# 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_17OBA005
_database_code_depnum_ccdc_archive 'CCDC 1873998'
loop_
_audit_author_name
_audit_author_address
'Antonio Luis Llamas-Saiz'
;Universidad Santiago de Compostela
Spain
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'POB-076 - 17OBA005'
_chemical_formula_moiety         
'C52 H48 Co4 N4 O16, 0.767(C H2 Cl2), 2.437(H2 O)'
_chemical_formula_sum            'C52.77 H54.41 Cl1.53 Co4 N4 O18.44'
_chemical_formula_iupac          ?
_chemical_formula_weight         1329.69

_chemical_melting_point          ?

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

_cell_length_a                   13.1722(3)
_cell_length_b                   22.6021(5)
_cell_length_c                   19.3273(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.5540(10)
_cell_angle_gamma                90
_cell_volume                     5543.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.3507
_cell_measurement_theta_max      27.2107
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'translucent brown'
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.114
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2722

_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'SIEMENS KFN MO 2K-90'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'κ--geometry diffractometer'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 16.6666

_diffrn_reflns_number            72930
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             12704
_reflns_number_gt                9452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1115
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_number_reflns         12704
_refine_ls_number_parameters     794
_refine_ls_number_restraints     36
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+1.7222P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00083(10)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.56800(14) 0.28017(8) 0.42209(9) 0.0158(4) Uani d . . . 1.000000 . .
Co Co1 0.58186(3) 0.23704(2) 0.50685(2) 0.01561(9) Uani d . . . 1.000000 . .
N N1 0.59537(18) 0.19541(10) 0.59719(11) 0.0174(5) Uani d . . . 1.000000 . .
C C2 0.6041(2) 0.22772(13) 0.65637(14) 0.0194(6) Uani d . . . 1.000000 . .
H H2 0.608019 0.269543 0.652915 0.023000 Uiso calc U . R 1.000000 . .
C C3 0.6075(2) 0.20298(13) 0.72264(14) 0.0201(6) Uani d . . . 1.000000 . .
H H3 0.615431 0.227218 0.763905 0.024000 Uiso calc U . R 1.000000 . .
C C4 0.5992(2) 0.14205(14) 0.72726(14) 0.0230(6) Uani d . . . 1.000000 . .
C C5 0.5912(2) 0.10840(13) 0.66609(15) 0.0245(6) Uani d . . . 1.000000 . .
H H5 0.586595 0.066515 0.668012 0.029000 Uiso calc U . R 1.000000 . .
C C6 0.5899(2) 0.13624(12) 0.60248(14) 0.0216(6) Uani d . . . 1.000000 . .
H H6 0.584941 0.112824 0.560887 0.026000 Uiso calc U . R 1.000000 . .
O O7 0.59783(17) 0.11306(9) 0.78817(10) 0.0275(5) Uani d . . . 1.000000 . .
C C8 0.6147(3) 0.14817(15) 0.85243(15) 0.0307(7) Uani d . . . 1.000000 . .
H H8A 0.682428 0.168801 0.861134 0.046000 Uiso calc U . R 1.000000 . .
H H8B 0.615425 0.122377 0.893311 0.046000 Uiso calc U . R 1.000000 . .
H H8C 0.557842 0.177237 0.846584 0.046000 Uiso calc U . R 1.000000 . .
O O9 0.69443(15) 0.29136(8) 0.55421(9) 0.0177(4) Uani d . . . 1.000000 . .
C C10 0.6837(2) 0.34747(12) 0.55063(13) 0.0176(6) Uani d . . . 1.000000 . .
O O11 0.60766(15) 0.37657(8) 0.51066(9) 0.0180(4) Uani d . . . 1.000000 . .
C C12 0.7691(2) 0.38258(12) 0.59995(13) 0.0171(6) Uani d . . . 1.000000 . .
C C13 0.8548(2) 0.35452(13) 0.64566(14) 0.0218(6) Uani d . . . 1.000000 . .
H H13 0.862481 0.312881 0.642598 0.026000 Uiso calc U . R 1.000000 . .
C C14 0.9291(2) 0.38650(14) 0.69555(16) 0.0273(7) Uani d . . . 1.000000 . .
H H14 0.986546 0.366676 0.727365 0.033000 Uiso calc U . R 1.000000 . .
C C15 0.9202(2) 0.44723(14) 0.69944(16) 0.0276(7) Uani d . . . 1.000000 . .
H H15 0.971585 0.469160 0.733705 0.033000 Uiso calc U . R 1.000000 . .
C C16 0.8364(2) 0.47594(14) 0.65346(16) 0.0271(7) Uani d . . . 1.000000 . .
H H16 0.830678 0.517764 0.655467 0.032000 Uiso calc U . R 1.000000 . .
C C17 0.7603(2) 0.44354(13) 0.60410(15) 0.0228(6) Uani d . . . 1.000000 . .
H H17 0.701991 0.463315 0.573064 0.027000 Uiso calc U . DR 1.000000 . .
O O21 0.37631(14) 0.29000(8) 0.39443(9) 0.0149(4) Uani d . . . 1.000000 . .
Co Co21 0.36095(3) 0.24804(2) 0.47407(2) 0.01582(9) Uani d . . . 1.000000 . .
N N21 0.34096(19) 0.20153(10) 0.55494(12) 0.0193(5) Uani d . . . 1.000000 . .
C C22 0.3207(2) 0.14280(13) 0.54701(15) 0.0229(6) Uani d . . . 1.000000 . .
H H22 0.316633 0.125148 0.501732 0.027000 Uiso calc U . R 1.000000 . .
C C23 0.3060(2) 0.10777(14) 0.60111(16) 0.0270(7) Uani d . . . 1.000000 . .
H H23 0.291297 0.066769 0.593471 0.032000 Uiso calc U . R 1.000000 . .
C C24 0.3128(2) 0.13348(14) 0.66768(15) 0.0260(7) Uani d . . . 1.000000 . .
C C25 0.3336(2) 0.19356(14) 0.67700(15) 0.0245(7) Uani d . . . 1.000000 . .
H H25 0.338233 0.212215 0.721789 0.029000 Uiso calc U . R 1.000000 . .
C C26 0.3474(2) 0.22557(13) 0.61904(14) 0.0208(6) Uani d . . . 1.000000 . .
H H26 0.362275 0.266663 0.625252 0.025000 Uiso calc U . R 1.000000 . .
O O27 0.29654(19) 0.09641(10) 0.71921(11) 0.0350(6) Uani d . . . 1.000000 . .
C C28 0.3126(3) 0.12031(17) 0.78938(16) 0.0396(9) Uani d . . . 1.000000 . .
H H28A 0.384842 0.135230 0.806405 0.059000 Uiso calc U . R 1.000000 . .
H H28B 0.301057 0.089377 0.821988 0.059000 Uiso calc U . R 1.000000 . .
H H28C 0.262829 0.152806 0.788095 0.059000 Uiso calc U . R 1.000000 . .
O O29 0.24531(15) 0.20616(8) 0.40854(10) 0.0193(4) Uani d . . . 1.000000 . .
C C30 0.2531(2) 0.18469(12) 0.34913(13) 0.0178(6) Uani d . . . 1.000000 . .
O O31 0.33323(15) 0.18568(8) 0.32434(9) 0.0184(4) Uani d . . . 1.000000 . .
C C32 0.1552(2) 0.15567(12) 0.30360(14) 0.0198(6) Uani d . . . 1.000000 . .
C C33 0.0607(2) 0.15870(13) 0.32492(16) 0.0256(7) Uani d . . . 1.000000 . .
H H33 0.058953 0.177480 0.368555 0.031000 Uiso calc U . R 1.000000 . .
C C34 -0.0297(3) 0.13343(15) 0.28026(18) 0.0344(8) Uani d . . . 1.000000 . .
H H34 -0.093755 0.134961 0.293879 0.041000 Uiso calc U . R 1.000000 . .
C C35 -0.0282(3) 0.10601(15) 0.21621(17) 0.0329(8) Uani d . . . 1.000000 . .
H H35 -0.090917 0.089467 0.186168 0.039000 Uiso calc U . R 1.000000 . .
C C36 0.0649(3) 0.10294(14) 0.19642(16) 0.0296(7) Uani d . . . 1.000000 . .
H H36 0.066272 0.084043 0.152759 0.036000 Uiso calc U . R 1.000000 . .
C C37 0.1567(2) 0.12735(13) 0.24008(14) 0.0226(6) Uani d . . . 1.000000 . .
H H37 0.220672 0.124675 0.226454 0.027000 Uiso calc U . R 1.000000 . .
O O41 0.48244(15) 0.28725(8) 0.52642(9) 0.0161(4) Uani d . . . 1.000000 . .
Co Co41 0.48319(3) 0.33744(2) 0.45030(2) 0.01501(9) Uani d . . . 1.000000 . .
N N41 0.47550(18) 0.38975(10) 0.36809(11) 0.0176(5) Uani d . . . 1.000000 . .
C C42 0.3835(2) 0.41510(12) 0.33515(14) 0.0207(6) Uani d . . . 1.000000 . .
H H42 0.327316 0.412270 0.357232 0.025000 Uiso calc U . R 1.000000 . .
C C43 0.3656(2) 0.44523(13) 0.27060(14) 0.0233(6) Uani d . . . 1.000000 . .
H H43 0.299120 0.462949 0.249359 0.028000 Uiso calc U . R 1.000000 . .
C C44 0.4465(3) 0.44897(13) 0.23777(15) 0.0247(7) Uani d . . . 1.000000 . .
C C45 0.5442(3) 0.42480(14) 0.27356(16) 0.0292(7) Uani d . . . 1.000000 . .
H H45 0.602638 0.428377 0.253793 0.035000 Uiso calc U . R 1.000000 . .
C C46 0.5548(2) 0.39583(13) 0.33760(15) 0.0240(6) Uani d . . . 1.000000 . .
H H46 0.621493 0.379402 0.361274 0.029000 Uiso calc U . R 1.000000 . .
O O47 0.43929(18) 0.47338(10) 0.17320(11) 0.0337(5) Uani d . . . 1.000000 . .
C C48 0.3383(3) 0.49619(16) 0.13368(16) 0.0387(9) Uani d . . . 1.000000 . .
H H48A 0.344458 0.514036 0.088762 0.058000 Uiso calc U . R 1.000000 . .
H H48B 0.314836 0.526214 0.162564 0.058000 Uiso calc U . R 1.000000 . .
H H48C 0.286926 0.463851 0.122800 0.058000 Uiso calc U . R 1.000000 . .
O O49 0.38428(15) 0.38670(8) 0.48407(9) 0.0180(4) Uani d . . . 1.000000 . .
C C50 0.3070(2) 0.36491(12) 0.50324(13) 0.0172(6) Uani d . . . 1.000000 . .
O O51 0.27648(15) 0.31159(8) 0.49797(9) 0.0182(4) Uani d . . . 1.000000 . .
C C52 0.2427(2) 0.40743(13) 0.53316(13) 0.0189(6) Uani d . . . 1.000000 . .
C C53 0.2732(2) 0.46632(13) 0.54467(14) 0.0241(6) Uani d . . . 1.000000 . .
H H53 0.337717 0.479269 0.536721 0.029000 Uiso calc U . DR 1.000000 . .
C C54 0.2091(3) 0.50606(15) 0.56775(18) 0.0343(8) Uani d . . . 1.000000 . .
H H54 0.229023 0.546486 0.574372 0.041000 Uiso calc U . R 1.000000 . .
C C55 0.1166(3) 0.48737(16) 0.58115(19) 0.0394(9) Uani d . . . 1.000000 . .
H H55 0.072974 0.514908 0.596763 0.047000 Uiso calc U . R 1.000000 . .
C C56 0.0876(3) 0.42891(16) 0.5719(2) 0.0425(9) Uani d . . . 1.000000 . .
H H56 0.024595 0.415861 0.582133 0.051000 Uiso calc U . R 1.000000 . .
C C57 0.1503(3) 0.38903(15) 0.54782(17) 0.0316(7) Uani d . . . 1.000000 . .
H H57 0.129687 0.348684 0.541254 0.038000 Uiso calc U . R 1.000000 . .
O O61 0.46110(15) 0.19541(8) 0.45701(9) 0.0162(4) Uani d . . . 1.000000 . .
Co Co61 0.46096(3) 0.23123(2) 0.37005(2) 0.01518(9) Uani d . . . 1.000000 . .
N N61 0.46536(18) 0.26495(10) 0.27738(11) 0.0165(5) Uani d . . . 1.000000 . .
C C62 0.5517(2) 0.25976(13) 0.25344(14) 0.0211(6) Uani d . . . 1.000000 . .
H H62 0.613365 0.242949 0.284506 0.025000 Uiso calc U . R 1.000000 . .
C C63 0.5552(2) 0.27772(14) 0.18578(15) 0.0246(6) Uani d . . . 1.000000 . .
H H63 0.617850 0.273226 0.170828 0.029000 Uiso calc U . R 1.000000 . .
C C64 0.4655(2) 0.30248(14) 0.13992(14) 0.0231(6) Uani d . . . 1.000000 . .
C C65 0.3764(2) 0.30921(13) 0.16520(15) 0.0228(6) Uani d . . . 1.000000 . .
H H65 0.314100 0.326653 0.135715 0.027000 Uiso calc U . R 1.000000 . .
C C66 0.3800(2) 0.29026(12) 0.23326(14) 0.0201(6) Uani d . . . 1.000000 . .
H H66 0.319049 0.295299 0.250035 0.024000 Uiso calc U . R 1.000000 . .
O O67 0.45648(17) 0.32035(11) 0.07193(10) 0.0347(6) Uani d . . . 1.000000 . .
C C68 0.5467(3) 0.3133(2) 0.04423(18) 0.0511(11) Uani d . . . 1.000000 . .
H H68A 0.565788 0.271311 0.045320 0.077000 Uiso calc U . R 1.000000 . .
H H68B 0.605964 0.335937 0.073842 0.077000 Uiso calc U . R 1.000000 . .
H H68C 0.529749 0.327725 -0.005354 0.077000 Uiso calc U . R 1.000000 . .
O O69 0.56461(15) 0.17031(8) 0.36126(9) 0.0187(4) Uani d . . . 1.000000 . .
C C70 0.6444(2) 0.15691(12) 0.41281(14) 0.0184(6) Uani d . . . 1.000000 . .
O O71 0.67042(15) 0.17964(8) 0.47518(9) 0.0183(4) Uani d . . . 1.000000 . .
C C72 0.7160(2) 0.10984(12) 0.39873(15) 0.0202(6) Uani d . . . 1.000000 . .
C C73 0.6991(2) 0.08465(13) 0.33095(15) 0.0234(6) Uani d . . . 1.000000 . .
H H73 0.640716 0.096906 0.293023 0.028000 Uiso calc U . R 1.000000 . .
C C74 0.7676(2) 0.04144(14) 0.31867(17) 0.0292(7) Uani d . . . 1.000000 . .
H H74 0.756110 0.024451 0.272247 0.035000 Uiso calc U . R 1.000000 . .
C C75 0.8519(3) 0.02324(15) 0.37355(18) 0.0338(8) Uani d . . . 1.000000 . .
H H75 0.898225 -0.006479 0.365158 0.041000 Uiso calc U . R 1.000000 . .
C C76 0.8690(3) 0.04851(15) 0.44119(18) 0.0368(8) Uani d . . . 1.000000 . .
H H76 0.927367 0.036225 0.479102 0.044000 Uiso calc U . R 1.000000 . .
C C77 0.8014(3) 0.09144(14) 0.45338(16) 0.0305(7) Uani d . . . 1.000000 . .
H H77 0.813492 0.108543 0.499778 0.037000 Uiso calc U . R 1.000000 . .
O O1_1 0.4396(2) 0.07888(10) 0.41958(13) 0.0499(7) Uani d . . D 1.000000 . .
H H1_1 0.442(3) 0.1193(3) 0.4349(12) 0.060000 Uiso d U . D 1.000000 . .
H H2_1 0.435(3) 0.0812(10) 0.3694(4) 0.060000 Uiso d U . D 1.000000 . .
O O1_2 0.6284(3) 0.00812(17) 0.5027(2) 0.0661(16) Uani d . P D 0.791(8) . .
H H1_2 0.5717(18) 0.0155(16) 0.4607(12) 0.079000 Uiso d U P D 0.791(8) . .
H H2_2 0.602(2) -0.0226(11) 0.5276(13) 0.079000 Uiso d U P D 0.791(8) . .
C C1 0.8171(3) 0.27121(19) 0.4408(2) 0.0214(9) Uani d U P . 0.767(3) A 1
H H1A 0.741208 0.281231 0.428136 0.026000 Uiso calc U P R 0.767(3) A 1
H H1B 0.831965 0.243972 0.482461 0.026000 Uiso calc U P R 0.767(3) A 1
Cl Cl2 0.84739(11) 0.23532(6) 0.36653(6) 0.0283(3) Uani d U P . 0.767(3) A 1
Cl Cl3 0.89245(9) 0.33638(5) 0.46452(5) 0.0326(3) Uani d . P . 0.767(3) A 1
O O1_3 0.7695(10) 0.2956(7) 0.4192(7) 0.070(4) Uani d U P D 0.233(3) A 2
H H1_3 0.6952(12) 0.2891(19) 0.410(5) 0.085000 Uiso d U P D 0.233(3) A 2
H H2_3 0.797(2) 0.2586(11) 0.408(3) 0.085000 Uiso d U P D 0.233(3) A 2
O O1_4 0.8893(17) 0.2457(10) 0.3652(10) 0.069(8) Uani d U P D 0.1633(19) A 2
H H1_4 0.830(2) 0.2268(17) 0.333(2) 0.082000 Uiso d U P D 0.1633(19) A 2
H H2_4 0.918(3) 0.2698(17) 0.3343(19) 0.082000 Uiso d U P D 0.1633(19) A 2
O O1_5 0.5110(10) 0.4983(5) 0.5334(6) 0.069(4) Uani d . P D 0.250000 B -1
H H1_5 0.5404(10) 0.4626(8) 0.520(2) 0.083000 Uiso d U P D 0.250000 C -1
H H2_5 0.551(3) 0.5293(9) 0.520(3) 0.083000 Uiso d U P D 0.250000 D -1


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 Co61 . 1.8609(18) ?
O1 Co1 . 1.8727(17) ?
O1 Co41 . 1.8834(18) ?
Co1 O41 . 1.8471(18) ?
Co1 O61 . 1.8767(19) ?
Co1 N1 . 1.949(2) ?
Co1 O71 . 1.9498(19) ?
Co1 O9 . 1.9534(19) ?
Co1 Co41 . 2.6966(5) ?
Co1 Co61 . 2.6993(5) ?
Co1 Co21 . 2.8181(5) ?
N1 C2 . 1.336(3) ?
N1 C6 . 1.345(4) ?
C2 C3 . 1.387(4) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.386(4) ?
C3 H3 . 0.950000 ?
C4 O7 . 1.352(3) ?
C4 C5 . 1.386(4) ?
C5 C6 . 1.377(4) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
O7 C8 . 1.440(3) ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
O9 C10 . 1.276(3) ?
C10 O11 . 1.272(3) ?
C10 C12 . 1.493(4) ?
O11 Co41 . 1.9509(19) ?
C12 C13 . 1.387(4) ?
C12 C17 . 1.387(4) ?
C13 C14 . 1.379(4) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.381(4) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.379(4) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.392(4) ?
C16 H16 . 0.950000 ?
C17 H17 . 0.950000 ?
O21 Co21 . 1.8646(17) ?
O21 Co41 . 1.8660(18) ?
O21 Co61 . 1.8740(18) ?
Co21 O61 . 1.8702(19) ?
Co21 O41 . 1.8713(19) ?
Co21 O29 . 1.9457(19) ?
Co21 O51 . 1.9468(19) ?
Co21 N21 . 1.959(2) ?
Co21 Co41 . 2.6988(5) ?
Co21 Co61 . 2.7097(5) ?
N21 C26 . 1.334(3) ?
N21 C22 . 1.354(4) ?
C22 C23 . 1.367(4) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.392(4) ?
C23 H23 . 0.950000 ?
C24 O27 . 1.362(3) ?
C24 C25 . 1.388(4) ?
C25 C26 . 1.386(4) ?
C25 H25 . 0.950000 ?
C26 H26 . 0.950000 ?
O27 C28 . 1.422(4) ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
O29 C30 . 1.276(3) ?
C30 O31 . 1.271(3) ?
C30 C32 . 1.504(4) ?
O31 Co61 . 1.9681(19) ?
C32 C37 . 1.389(4) ?
C32 C33 . 1.413(4) ?
C33 C34 . 1.392(4) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.389(4) ?
C34 H34 . 0.950000 ?
C35 C36 . 1.381(5) ?
C35 H35 . 0.950000 ?
C36 C37 . 1.389(4) ?
C36 H36 . 0.950000 ?
C37 H37 . 0.950000 ?
O41 Co41 . 1.8599(18) ?
Co41 O49 . 1.9543(18) ?
Co41 N41 . 1.961(2) ?
Co41 Co61 . 2.8303(5) ?
N41 C46 . 1.337(4) ?
N41 C42 . 1.338(4) ?
C42 C43 . 1.385(4) ?
C42 H42 . 0.950000 ?
C43 C44 . 1.382(4) ?
C43 H43 . 0.950000 ?
C44 O47 . 1.344(3) ?
C44 C45 . 1.398(4) ?
C45 C46 . 1.374(4) ?
C45 H45 . 0.950000 ?
C46 H46 . 0.950000 ?
O47 C48 . 1.440(4) ?
C48 H48A . 0.980000 ?
C48 H48B . 0.980000 ?
C48 H48C . 0.980000 ?
O49 C50 . 1.272(3) ?
C50 O51 . 1.266(3) ?
C50 C52 . 1.496(4) ?
C52 C57 . 1.386(4) ?
C52 C53 . 1.391(4) ?
C53 C54 . 1.386(4) ?
C53 H53 . 0.950000 ?
C54 C55 . 1.377(5) ?
C54 H54 . 0.950000 ?
C55 C56 . 1.374(5) ?
C55 H55 . 0.950000 ?
C56 C57 . 1.385(4) ?
C56 H56 . 0.950000 ?
C57 H57 . 0.950000 ?
O61 Co61 . 1.8650(17) ?
Co61 N61 . 1.962(2) ?
Co61 O69 . 1.9782(19) ?
N61 C66 . 1.343(4) ?
N61 C62 . 1.343(4) ?
C62 C63 . 1.382(4) ?
C62 H62 . 0.950000 ?
C63 C64 . 1.391(4) ?
C63 H63 . 0.950000 ?
C64 O67 . 1.349(3) ?
C64 C65 . 1.395(4) ?
C65 C66 . 1.372(4) ?
C65 H65 . 0.950000 ?
C66 H66 . 0.950000 ?
O67 C68 . 1.437(4) ?
C68 H68A . 0.980000 ?
C68 H68B . 0.980000 ?
C68 H68C . 0.980000 ?
O69 C70 . 1.275(3) ?
C70 O71 . 1.270(3) ?
C70 C72 . 1.495(4) ?
C72 C77 . 1.384(4) ?
C72 C73 . 1.390(4) ?
C73 C74 . 1.393(4) ?
C73 H73 . 0.950000 ?
C74 C75 . 1.377(4) ?
C74 H74 . 0.950000 ?
C75 C76 . 1.388(5) ?
C75 H75 . 0.950000 ?
C76 C77 . 1.380(4) ?
C76 H76 . 0.950000 ?
C77 H77 . 0.950000 ?
O1_1 H1_1 . 0.9583(10) ?
O1_1 H2_1 . 0.9582(10) ?
O1_2 H1_2 . 0.9585(10) ?
O1_2 H2_2 . 0.9585(10) ?
C1 Cl3 . 1.766(4) ?
C1 Cl2 . 1.785(4) ?
C1 H1A . 0.990000 ?
C1 H1B . 0.990000 ?
O1_3 H1_3 . 0.9584(10) ?
O1_3 H2_3 . 0.9584(10) ?
O1_4 H1_4 . 0.9584(10) ?
O1_4 H2_4 . 0.9584(10) ?
O1_5 H1_5 . 0.9584(10) ?
O1_5 H2_5 . 0.9584(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co61 O1 Co1 . . 92.60(8) ?
Co61 O1 Co41 . . 98.21(9) ?
Co1 O1 Co41 . . 91.77(8) ?
O41 Co1 O1 . . 87.20(8) ?
O41 Co1 O61 . . 82.15(8) ?
O1 Co1 O61 . . 86.65(8) ?
O41 Co1 N1 . . 90.72(8) ?
O1 Co1 N1 . . 177.45(9) ?
O61 Co1 N1 . . 94.53(9) ?
O41 Co1 O71 . . 171.83(8) ?
O1 Co1 O71 . . 89.88(8) ?
O61 Co1 O71 . . 90.07(8) ?
N1 Co1 O71 . . 92.38(8) ?
O41 Co1 O9 . . 90.50(8) ?
O1 Co1 O9 . . 88.08(8) ?
O61 Co1 O9 . . 171.14(8) ?
N1 Co1 O9 . . 90.47(9) ?
O71 Co1 O9 . . 97.03(8) ?
O41 Co1 Co41 . . 43.52(5) ?
O1 Co1 Co41 . . 44.27(6) ?
O61 Co1 Co41 . . 87.93(6) ?
N1 Co1 Co41 . . 133.45(7) ?
O71 Co1 Co41 . . 134.15(5) ?
O9 Co1 Co41 . . 83.33(5) ?
O41 Co1 Co61 . . 88.05(6) ?
O1 Co1 Co61 . . 43.53(6) ?
O61 Co1 Co61 . . 43.66(5) ?
N1 Co1 Co61 . . 137.91(7) ?
O71 Co1 Co61 . . 84.58(5) ?
O9 Co1 Co61 . . 131.60(5) ?
Co41 Co1 Co61 . . 63.274(13) ?
O41 Co1 Co21 . . 41.05(6) ?
O1 Co1 Co21 . . 84.54(6) ?
O61 Co1 Co21 . . 41.14(6) ?
N1 Co1 Co21 . . 94.86(7) ?
O71 Co1 Co21 . . 131.05(6) ?
O9 Co1 Co21 . . 131.16(6) ?
Co41 Co1 Co21 . . 58.550(13) ?
Co61 Co1 Co21 . . 58.780(13) ?
C2 N1 C6 . . 118.2(2) ?
C2 N1 Co1 . . 117.99(18) ?
C6 N1 Co1 . . 123.67(18) ?
N1 C2 C3 . . 123.0(3) ?
N1 C2 H2 . . 118.500000 ?
C3 C2 H2 . . 118.500000 ?
C4 C3 C2 . . 118.5(3) ?
C4 C3 H3 . . 120.800000 ?
C2 C3 H3 . . 120.800000 ?
O7 C4 C5 . . 117.5(3) ?
O7 C4 C3 . . 123.9(3) ?
C5 C4 C3 . . 118.7(2) ?
C6 C5 C4 . . 119.4(3) ?
C6 C5 H5 . . 120.300000 ?
C4 C5 H5 . . 120.300000 ?
N1 C6 C5 . . 122.3(3) ?
N1 C6 H6 . . 118.900000 ?
C5 C6 H6 . . 118.900000 ?
C4 O7 C8 . . 116.7(2) ?
O7 C8 H8A . . 109.500000 ?
O7 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
O7 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
C10 O9 Co1 . . 122.71(18) ?
O11 C10 O9 . . 127.2(3) ?
O11 C10 C12 . . 116.7(2) ?
O9 C10 C12 . . 116.1(2) ?
C10 O11 Co41 . . 121.83(17) ?
C13 C12 C17 . . 118.9(3) ?
C13 C12 C10 . . 120.6(2) ?
C17 C12 C10 . . 120.3(2) ?
C14 C13 C12 . . 120.6(3) ?
C14 C13 H13 . . 119.700000 ?
C12 C13 H13 . . 119.700000 ?
C13 C14 C15 . . 120.3(3) ?
C13 C14 H14 . . 119.900000 ?
C15 C14 H14 . . 119.900000 ?
C16 C15 C14 . . 119.8(3) ?
C16 C15 H15 . . 120.100000 ?
C14 C15 H15 . . 120.100000 ?
C15 C16 C17 . . 119.9(3) ?
C15 C16 H16 . . 120.000000 ?
C17 C16 H16 . . 120.000000 ?
C12 C17 C16 . . 120.4(3) ?
C12 C17 H17 . . 119.800000 ?
C16 C17 H17 . . 119.800000 ?
Co21 O21 Co41 . . 92.67(8) ?
Co21 O21 Co61 . . 92.90(8) ?
Co41 O21 Co61 . . 98.36(8) ?
O21 Co21 O61 . . 86.57(8) ?
O21 Co21 O41 . . 86.51(8) ?
O61 Co21 O41 . . 81.68(8) ?
O21 Co21 O29 . . 87.10(8) ?
O61 Co21 O29 . . 92.40(8) ?
O41 Co21 O29 . . 171.53(8) ?
O21 Co21 O51 . . 90.92(8) ?
O61 Co21 O51 . . 170.47(8) ?
O41 Co21 O51 . . 89.00(8) ?
O29 Co21 O51 . . 96.65(8) ?
O21 Co21 N21 . . 177.54(9) ?
O61 Co21 N21 . . 92.95(9) ?
O41 Co21 N21 . . 95.81(9) ?
O29 Co21 N21 . . 90.52(9) ?
O51 Co21 N21 . . 89.94(9) ?
O21 Co21 Co41 . . 43.68(6) ?
O61 Co21 Co41 . . 87.99(6) ?
O41 Co21 Co41 . . 43.51(5) ?
O29 Co21 Co41 . . 130.70(6) ?
O51 Co21 Co41 . . 83.86(6) ?
N21 Co21 Co41 . . 138.73(7) ?
O21 Co21 Co61 . . 43.69(6) ?
O61 Co21 Co61 . . 43.42(5) ?
O41 Co21 Co61 . . 87.26(5) ?
O29 Co21 Co61 . . 84.28(6) ?
O51 Co21 Co61 . . 134.59(6) ?
N21 Co21 Co61 . . 135.46(7) ?
Co41 Co21 Co61 . . 63.110(13) ?
O21 Co21 Co1 . . 84.05(6) ?
O61 Co21 Co1 . . 41.32(6) ?
O41 Co21 Co1 . . 40.40(5) ?
O29 Co21 Co1 . . 133.19(6) ?
O51 Co21 Co1 . . 129.28(6) ?
N21 Co21 Co1 . . 97.17(7) ?
Co41 Co21 Co1 . . 58.474(13) ?
Co61 Co21 Co1 . . 58.422(13) ?
C26 N21 C22 . . 117.8(2) ?
C26 N21 Co21 . . 122.23(19) ?
C22 N21 Co21 . . 120.00(18) ?
N21 C22 C23 . . 123.0(3) ?
N21 C22 H22 . . 118.500000 ?
C23 C22 H22 . . 118.500000 ?
C22 C23 C24 . . 118.6(3) ?
C22 C23 H23 . . 120.700000 ?
C24 C23 H23 . . 120.700000 ?
O27 C24 C25 . . 124.9(3) ?
O27 C24 C23 . . 115.8(3) ?
C25 C24 C23 . . 119.3(3) ?
C26 C25 C24 . . 118.0(3) ?
C26 C25 H25 . . 121.000000 ?
C24 C25 H25 . . 121.000000 ?
N21 C26 C25 . . 123.2(3) ?
N21 C26 H26 . . 118.400000 ?
C25 C26 H26 . . 118.400000 ?
C24 O27 C28 . . 116.8(3) ?
O27 C28 H28A . . 109.500000 ?
O27 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
O27 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
C30 O29 Co21 . . 122.19(18) ?
O31 C30 O29 . . 127.5(3) ?
O31 C30 C32 . . 117.1(2) ?
O29 C30 C32 . . 115.4(2) ?
C30 O31 Co61 . . 122.44(17) ?
C37 C32 C33 . . 120.1(3) ?
C37 C32 C30 . . 120.3(3) ?
C33 C32 C30 . . 119.5(2) ?
C34 C33 C32 . . 118.2(3) ?
C34 C33 H33 . . 120.900000 ?
C32 C33 H33 . . 120.900000 ?
C35 C34 C33 . . 121.4(3) ?
C35 C34 H34 . . 119.300000 ?
C33 C34 H34 . . 119.300000 ?
C36 C35 C34 . . 119.7(3) ?
C36 C35 H35 . . 120.200000 ?
C34 C35 H35 . . 120.200000 ?
C35 C36 C37 . . 120.3(3) ?
C35 C36 H36 . . 119.900000 ?
C37 C36 H36 . . 119.900000 ?
C36 C37 C32 . . 120.2(3) ?
C36 C37 H37 . . 119.900000 ?
C32 C37 H37 . . 119.900000 ?
Co1 O41 Co41 . . 93.34(8) ?
Co1 O41 Co21 . . 98.55(8) ?
Co41 O41 Co21 . . 92.65(8) ?
O41 Co41 O21 . . 86.80(8) ?
O41 Co41 O1 . . 86.51(8) ?
O21 Co41 O1 . . 81.47(8) ?
O41 Co41 O11 . . 89.16(8) ?
O21 Co41 O11 . . 171.58(8) ?
O1 Co41 O11 . . 90.92(8) ?
O41 Co41 O49 . . 86.44(8) ?
O21 Co41 O49 . . 93.07(8) ?
O1 Co41 O49 . . 171.31(8) ?
O11 Co41 O49 . . 94.05(8) ?
O41 Co41 N41 . . 176.83(9) ?
O21 Co41 N41 . . 90.61(9) ?
O1 Co41 N41 . . 94.91(9) ?
O11 Co41 N41 . . 93.65(9) ?
O49 Co41 N41 . . 91.89(9) ?
O41 Co41 Co1 . . 43.14(6) ?
O21 Co41 Co1 . . 87.58(6) ?
O1 Co41 Co1 . . 43.96(5) ?
O11 Co41 Co1 . . 84.42(6) ?
O49 Co41 Co1 . . 129.50(5) ?
N41 Co41 Co1 . . 138.61(7) ?
O41 Co41 Co21 . . 43.84(6) ?
O21 Co41 Co21 . . 43.64(5) ?
O1 Co41 Co21 . . 87.82(6) ?
O11 Co41 Co21 . . 132.98(5) ?
O49 Co41 Co21 . . 83.57(6) ?
N41 Co41 Co21 . . 133.30(7) ?
Co1 Co41 Co21 . . 62.976(14) ?
O41 Co41 Co61 . . 83.94(6) ?
O21 Co41 Co61 . . 40.92(6) ?
O1 Co41 Co61 . . 40.60(6) ?
O11 Co41 Co61 . . 131.23(6) ?
O49 Co41 Co61 . . 133.31(6) ?
N41 Co41 Co61 . . 95.29(7) ?
Co1 Co41 Co61 . . 58.411(13) ?
Co21 Co41 Co61 . . 58.633(13) ?
C46 N41 C42 . . 117.5(2) ?
C46 N41 Co41 . . 122.84(19) ?
C42 N41 Co41 . . 119.14(19) ?
N41 C42 C43 . . 123.6(3) ?
N41 C42 H42 . . 118.200000 ?
C43 C42 H42 . . 118.200000 ?
C44 C43 C42 . . 118.5(3) ?
C44 C43 H43 . . 120.700000 ?
C42 C43 H43 . . 120.700000 ?
O47 C44 C43 . . 125.5(3) ?
O47 C44 C45 . . 116.5(3) ?
C43 C44 C45 . . 118.0(3) ?
C46 C45 C44 . . 119.3(3) ?
C46 C45 H45 . . 120.300000 ?
C44 C45 H45 . . 120.300000 ?
N41 C46 C45 . . 122.9(3) ?
N41 C46 H46 . . 118.600000 ?
C45 C46 H46 . . 118.600000 ?
C44 O47 C48 . . 117.7(2) ?
O47 C48 H48A . . 109.500000 ?
O47 C48 H48B . . 109.500000 ?
H48A C48 H48B . . 109.500000 ?
O47 C48 H48C . . 109.500000 ?
H48A C48 H48C . . 109.500000 ?
H48B C48 H48C . . 109.500000 ?
C50 O49 Co41 . . 122.27(17) ?
O51 C50 O49 . . 127.4(2) ?
O51 C50 C52 . . 116.2(2) ?
O49 C50 C52 . . 116.4(2) ?
C50 O51 Co21 . . 122.15(18) ?
C57 C52 C53 . . 119.1(3) ?
C57 C52 C50 . . 120.4(3) ?
C53 C52 C50 . . 120.5(3) ?
C54 C53 C52 . . 119.8(3) ?
C54 C53 H53 . . 120.100000 ?
C52 C53 H53 . . 120.100000 ?
C55 C54 C53 . . 120.5(3) ?
C55 C54 H54 . . 119.800000 ?
C53 C54 H54 . . 119.800000 ?
C56 C55 C54 . . 120.0(3) ?
C56 C55 H55 . . 120.000000 ?
C54 C55 H55 . . 120.000000 ?
C55 C56 C57 . . 120.0(3) ?
C55 C56 H56 . . 120.000000 ?
C57 C56 H56 . . 120.000000 ?
C56 C57 C52 . . 120.6(3) ?
C56 C57 H57 . . 119.700000 ?
C52 C57 H57 . . 119.700000 ?
Co61 O61 Co21 . . 93.01(8) ?
Co61 O61 Co1 . . 92.34(8) ?
Co21 O61 Co1 . . 97.55(8) ?
O1 Co61 O61 . . 87.33(8) ?
O1 Co61 O21 . . 81.85(8) ?
O61 Co61 O21 . . 86.45(8) ?
O1 Co61 N61 . . 93.38(9) ?
O61 Co61 N61 . . 176.69(9) ?
O21 Co61 N61 . . 96.85(9) ?
O1 Co61 O31 . . 170.45(8) ?
O61 Co61 O31 . . 88.37(8) ?
O21 Co61 O31 . . 89.37(8) ?
N61 Co61 O31 . . 91.40(8) ?
O1 Co61 O69 . . 91.14(8) ?
O61 Co61 O69 . . 86.64(8) ?
O21 Co61 O69 . . 170.37(8) ?
N61 Co61 O69 . . 90.12(9) ?
O31 Co61 O69 . . 97.12(8) ?
O1 Co61 Co1 . . 43.87(5) ?
O61 Co61 Co1 . . 44.00(6) ?
O21 Co61 Co1 . . 87.34(5) ?
N61 Co61 Co1 . . 136.16(7) ?
O31 Co61 Co1 . . 132.37(5) ?
O69 Co61 Co1 . . 83.02(5) ?
O1 Co61 Co21 . . 87.95(6) ?
O61 Co61 Co21 . . 43.57(6) ?
O21 Co61 Co21 . . 43.41(5) ?
N61 Co61 Co21 . . 139.66(7) ?
O31 Co61 Co21 . . 83.06(5) ?
O69 Co61 Co21 . . 130.20(5) ?
Co1 Co61 Co21 . . 62.798(13) ?
O1 Co61 Co41 . . 41.19(6) ?
O61 Co61 Co41 . . 84.23(6) ?
O21 Co61 Co41 . . 40.71(6) ?
N61 Co61 Co41 . . 98.43(7) ?
O31 Co61 Co41 . . 129.79(6) ?
O69 Co61 Co41 . . 131.69(6) ?
Co1 Co61 Co41 . . 58.315(12) ?
Co21 Co61 Co41 . . 58.257(13) ?
C66 N61 C62 . . 117.4(2) ?
C66 N61 Co61 . . 121.37(19) ?
C62 N61 Co61 . . 121.04(19) ?
N61 C62 C63 . . 123.1(3) ?
N61 C62 H62 . . 118.400000 ?
C63 C62 H62 . . 118.400000 ?
C62 C63 C64 . . 118.9(3) ?
C62 C63 H63 . . 120.500000 ?
C64 C63 H63 . . 120.500000 ?
O67 C64 C63 . . 125.4(3) ?
O67 C64 C65 . . 116.5(3) ?
C63 C64 C65 . . 118.1(2) ?
C66 C65 C64 . . 119.0(3) ?
C66 C65 H65 . . 120.500000 ?
C64 C65 H65 . . 120.500000 ?
N61 C66 C65 . . 123.3(3) ?
N61 C66 H66 . . 118.300000 ?
C65 C66 H66 . . 118.300000 ?
C64 O67 C68 . . 117.6(3) ?
O67 C68 H68A . . 109.500000 ?
O67 C68 H68B . . 109.500000 ?
H68A C68 H68B . . 109.500000 ?
O67 C68 H68C . . 109.500000 ?
H68A C68 H68C . . 109.500000 ?
H68B C68 H68C . . 109.500000 ?
C70 O69 Co61 . . 122.75(17) ?
O71 C70 O69 . . 127.0(3) ?
O71 C70 C72 . . 115.9(2) ?
O69 C70 C72 . . 117.0(2) ?
C70 O71 Co1 . . 122.34(18) ?
C77 C72 C73 . . 119.2(3) ?
C77 C72 C70 . . 119.9(2) ?
C73 C72 C70 . . 120.9(3) ?
C72 C73 C74 . . 120.0(3) ?
C72 C73 H73 . . 120.000000 ?
C74 C73 H73 . . 120.000000 ?
C75 C74 C73 . . 120.3(3) ?
C75 C74 H74 . . 119.900000 ?
C73 C74 H74 . . 119.900000 ?
C74 C75 C76 . . 119.7(3) ?
C74 C75 H75 . . 120.100000 ?
C76 C75 H75 . . 120.100000 ?
C77 C76 C75 . . 120.1(3) ?
C77 C76 H76 . . 120.000000 ?
C75 C76 H76 . . 120.000000 ?
C76 C77 C72 . . 120.7(3) ?
C76 C77 H77 . . 119.600000 ?
C72 C77 H77 . . 119.600000 ?
H1_1 O1_1 H2_1 . . 104.47(15) ?
H1_2 O1_2 H2_2 . . 104.42(15) ?
Cl3 C1 Cl2 . . 110.9(2) ?
Cl3 C1 H1A . . 109.500000 ?
Cl2 C1 H1A . . 109.500000 ?
Cl3 C1 H1B . . 109.500000 ?
Cl2 C1 H1B . . 109.500000 ?
H1A C1 H1B . . 108.100000 ?
H1_3 O1_3 H2_3 . . 104.44(15) ?
H1_4 O1_4 H2_4 . . 104.44(15) ?
H1_5 O1_5 H2_5 . . 104.44(15) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co61 O1 Co1 O41 . . . . -90.12(8) ?
Co41 O1 Co1 O41 . . . . 8.18(8) ?
Co61 O1 Co1 O61 . . . . -7.84(8) ?
Co41 O1 Co1 O61 . . . . 90.47(8) ?
Co61 O1 Co1 O71 . . . . 82.24(8) ?
Co41 O1 Co1 O71 . . . . -179.45(8) ?
Co61 O1 Co1 O9 . . . . 179.28(8) ?
Co41 O1 Co1 O9 . . . . -82.41(8) ?
Co61 O1 Co1 Co41 . . . . -98.30(9) ?
Co41 O1 Co1 Co61 . . . . 98.30(9) ?
Co61 O1 Co1 Co21 . . . . -49.05(6) ?
Co41 O1 Co1 Co21 . . . . 49.25(6) ?
C6 N1 C2 C3 . . . . -0.1(4) ?
Co1 N1 C2 C3 . . . . 175.9(2) ?
N1 C2 C3 C4 . . . . -1.5(4) ?
C2 C3 C4 O7 . . . . -177.6(3) ?
C2 C3 C4 C5 . . . . 2.0(4) ?
O7 C4 C5 C6 . . . . 178.5(3) ?
C3 C4 C5 C6 . . . . -1.1(4) ?
C2 N1 C6 C5 . . . . 1.1(4) ?
Co1 N1 C6 C5 . . . . -174.6(2) ?
C4 C5 C6 N1 . . . . -0.5(5) ?
C5 C4 O7 C8 . . . . 175.2(3) ?
C3 C4 O7 C8 . . . . -5.2(4) ?
Co1 O9 C10 O11 . . . . -9.3(4) ?
Co1 O9 C10 C12 . . . . 169.42(16) ?
O9 C10 O11 Co41 . . . . 5.0(4) ?
C12 C10 O11 Co41 . . . . -173.73(16) ?
O11 C10 C12 C13 . . . . 179.7(2) ?
O9 C10 C12 C13 . . . . 0.9(4) ?
O11 C10 C12 C17 . . . . 4.0(4) ?
O9 C10 C12 C17 . . . . -174.8(2) ?
C17 C12 C13 C14 . . . . 1.4(4) ?
C10 C12 C13 C14 . . . . -174.4(3) ?
C12 C13 C14 C15 . . . . -1.5(5) ?
C13 C14 C15 C16 . . . . 0.3(5) ?
C14 C15 C16 C17 . . . . 1.0(5) ?
C13 C12 C17 C16 . . . . 0.0(4) ?
C10 C12 C17 C16 . . . . 175.7(3) ?
C15 C16 C17 C12 . . . . -1.2(4) ?
Co41 O21 Co21 O61 . . . . -90.69(8) ?
Co61 O21 Co21 O61 . . . . 7.83(8) ?
Co41 O21 Co21 O41 . . . . -8.83(8) ?
Co61 O21 Co21 O41 . . . . 89.69(8) ?
Co41 O21 Co21 O29 . . . . 176.73(8) ?
Co61 O21 Co21 O29 . . . . -84.75(8) ?
Co41 O21 Co21 O51 . . . . 80.11(8) ?
Co61 O21 Co21 O51 . . . . 178.63(8) ?
Co61 O21 Co21 Co41 . . . . 98.52(9) ?
Co41 O21 Co21 Co61 . . . . -98.52(9) ?
Co41 O21 Co21 Co1 . . . . -49.30(6) ?
Co61 O21 Co21 Co1 . . . . 49.22(6) ?
C26 N21 C22 C23 . . . . 0.6(4) ?
Co21 N21 C22 C23 . . . . -180.0(2) ?
N21 C22 C23 C24 . . . . -0.5(5) ?
C22 C23 C24 O27 . . . . 179.5(3) ?
C22 C23 C24 C25 . . . . 0.4(5) ?
O27 C24 C25 C26 . . . . -179.4(3) ?
C23 C24 C25 C26 . . . . -0.4(4) ?
C22 N21 C26 C25 . . . . -0.6(4) ?
Co21 N21 C26 C25 . . . . -180.0(2) ?
C24 C25 C26 N21 . . . . 0.5(4) ?
C25 C24 O27 C28 . . . . -6.6(4) ?
C23 C24 O27 C28 . . . . 174.4(3) ?
Co21 O29 C30 O31 . . . . 1.4(4) ?
Co21 O29 C30 C32 . . . . -177.82(17) ?
O29 C30 O31 Co61 . . . . -8.0(4) ?
C32 C30 O31 Co61 . . . . 171.28(17) ?
O31 C30 C32 C37 . . . . 4.9(4) ?
O29 C30 C32 C37 . . . . -175.7(2) ?
O31 C30 C32 C33 . . . . -173.4(3) ?
O29 C30 C32 C33 . . . . 5.9(4) ?
C37 C32 C33 C34 . . . . -0.9(4) ?
C30 C32 C33 C34 . . . . 177.5(3) ?
C32 C33 C34 C35 . . . . -0.2(5) ?
C33 C34 C35 C36 . . . . 0.8(5) ?
C34 C35 C36 C37 . . . . -0.3(5) ?
C35 C36 C37 C32 . . . . -0.8(5) ?
C33 C32 C37 C36 . . . . 1.3(4) ?
C30 C32 C37 C36 . . . . -177.0(3) ?
O1 Co1 O41 Co41 . . . . -8.29(8) ?
O61 Co1 O41 Co41 . . . . -95.29(8) ?
N1 Co1 O41 Co41 . . . . 170.23(9) ?
O9 Co1 O41 Co41 . . . . 79.76(8) ?
Co61 Co1 O41 Co41 . . . . -51.85(6) ?
Co21 Co1 O41 Co41 . . . . -93.19(9) ?
O1 Co1 O41 Co21 . . . . 84.90(8) ?
O61 Co1 O41 Co21 . . . . -2.10(8) ?
N1 Co1 O41 Co21 . . . . -96.58(9) ?
O9 Co1 O41 Co21 . . . . 172.95(8) ?
Co41 Co1 O41 Co21 . . . . 93.19(9) ?
Co61 Co1 O41 Co21 . . . . 41.34(6) ?
O21 Co21 O41 Co1 . . . . -84.93(8) ?
O61 Co21 O41 Co1 . . . . 2.11(8) ?
O51 Co21 O41 Co1 . . . . -175.91(8) ?
N21 Co21 O41 Co1 . . . . 94.25(9) ?
Co41 Co21 O41 Co1 . . . . -93.78(9) ?
Co61 Co21 O41 Co1 . . . . -41.18(6) ?
O21 Co21 O41 Co41 . . . . 8.86(8) ?
O61 Co21 O41 Co41 . . . . 95.89(8) ?
O51 Co21 O41 Co41 . . . . -82.12(8) ?
N21 Co21 O41 Co41 . . . . -171.97(9) ?
Co61 Co21 O41 Co41 . . . . 52.60(6) ?
Co1 Co21 O41 Co41 . . . . 93.78(9) ?
Co1 O41 Co41 O21 . . . . 89.89(8) ?
Co21 O41 Co41 O21 . . . . -8.85(8) ?
Co1 O41 Co41 O1 . . . . 8.25(8) ?
Co21 O41 Co41 O1 . . . . -90.48(8) ?
Co1 O41 Co41 O11 . . . . -82.72(8) ?
Co21 O41 Co41 O11 . . . . 178.54(8) ?
Co1 O41 Co41 O49 . . . . -176.83(8) ?
Co21 O41 Co41 O49 . . . . 84.43(8) ?
Co21 O41 Co41 Co1 . . . . -98.73(9) ?
Co1 O41 Co41 Co21 . . . . 98.73(9) ?
Co1 O41 Co41 Co61 . . . . 48.92(6) ?
Co21 O41 Co41 Co61 . . . . -49.82(5) ?
Co21 O21 Co41 O41 . . . . 8.88(8) ?
Co61 O21 Co41 O41 . . . . -84.45(8) ?
Co21 O21 Co41 O1 . . . . 95.83(8) ?
Co61 O21 Co41 O1 . . . . 2.50(8) ?
Co21 O21 Co41 O49 . . . . -77.37(8) ?
Co61 O21 Co41 O49 . . . . -170.70(8) ?
Co21 O21 Co41 N41 . . . . -169.29(9) ?
Co61 O21 Co41 N41 . . . . 97.38(9) ?
Co21 O21 Co41 Co1 . . . . 52.07(6) ?
Co61 O21 Co41 Co1 . . . . -41.26(6) ?
Co61 O21 Co41 Co21 . . . . -93.33(9) ?
Co21 O21 Co41 Co61 . . . . 93.33(9) ?
Co61 O1 Co41 O41 . . . . 84.76(8) ?
Co1 O1 Co41 O41 . . . . -8.13(8) ?
Co61 O1 Co41 O21 . . . . -2.52(8) ?
Co1 O1 Co41 O21 . . . . -95.40(8) ?
Co61 O1 Co41 O11 . . . . 173.86(8) ?
Co1 O1 Co41 O11 . . . . 80.97(8) ?
Co61 O1 Co41 N41 . . . . -92.40(9) ?
Co1 O1 Co41 N41 . . . . 174.72(9) ?
Co61 O1 Co41 Co1 . . . . 92.88(9) ?
Co61 O1 Co41 Co21 . . . . 40.88(6) ?
Co1 O1 Co41 Co21 . . . . -52.00(6) ?
Co1 O1 Co41 Co61 . . . . -92.88(9) ?
C46 N41 C42 C43 . . . . 2.2(4) ?
Co41 N41 C42 C43 . . . . -169.8(2) ?
N41 C42 C43 C44 . . . . 0.7(4) ?
C42 C43 C44 O47 . . . . 175.6(3) ?
C42 C43 C44 C45 . . . . -3.4(4) ?
O47 C44 C45 C46 . . . . -175.8(3) ?
C43 C44 C45 C46 . . . . 3.3(5) ?
C42 N41 C46 C45 . . . . -2.4(4) ?
Co41 N41 C46 C45 . . . . 169.4(2) ?
C44 C45 C46 N41 . . . . -0.4(5) ?
C43 C44 O47 C48 . . . . -1.8(4) ?
C45 C44 O47 C48 . . . . 177.2(3) ?
Co41 O49 C50 O51 . . . . -6.7(4) ?
Co41 O49 C50 C52 . . . . 175.50(16) ?
O49 C50 O51 Co21 . . . . 11.6(4) ?
C52 C50 O51 Co21 . . . . -170.61(16) ?
O51 C50 C52 C57 . . . . -5.4(4) ?
O49 C50 C52 C57 . . . . 172.7(3) ?
O51 C50 C52 C53 . . . . 176.5(2) ?
O49 C50 C52 C53 . . . . -5.5(4) ?
C57 C52 C53 C54 . . . . -2.5(4) ?
C50 C52 C53 C54 . . . . 175.6(3) ?
C52 C53 C54 C55 . . . . 1.7(5) ?
C53 C54 C55 C56 . . . . 0.3(6) ?
C54 C55 C56 C57 . . . . -1.3(6) ?
C55 C56 C57 C52 . . . . 0.4(6) ?
C53 C52 C57 C56 . . . . 1.5(5) ?
C50 C52 C57 C56 . . . . -176.6(3) ?
O21 Co21 O61 Co61 . . . . -7.87(8) ?
O41 Co21 O61 Co61 . . . . -94.84(8) ?
O29 Co21 O61 Co61 . . . . 79.08(8) ?
N21 Co21 O61 Co61 . . . . 169.72(9) ?
Co41 Co21 O61 Co61 . . . . -51.58(6) ?
Co1 Co21 O61 Co61 . . . . -92.76(9) ?
O21 Co21 O61 Co1 . . . . 84.90(8) ?
O41 Co21 O61 Co1 . . . . -2.07(7) ?
O29 Co21 O61 Co1 . . . . 171.84(8) ?
N21 Co21 O61 Co1 . . . . -97.52(9) ?
Co41 Co21 O61 Co1 . . . . 41.18(6) ?
Co61 Co21 O61 Co1 . . . . 92.76(9) ?
O41 Co1 O61 Co61 . . . . 95.45(8) ?
O1 Co1 O61 Co61 . . . . 7.82(8) ?
N1 Co1 O61 Co61 . . . . -174.45(9) ?
O71 Co1 O61 Co61 . . . . -82.06(8) ?
Co41 Co1 O61 Co61 . . . . 52.13(6) ?
Co21 Co1 O61 Co61 . . . . 93.35(9) ?
O41 Co1 O61 Co21 . . . . 2.10(8) ?
O1 Co1 O61 Co21 . . . . -85.53(8) ?
N1 Co1 O61 Co21 . . . . 92.20(9) ?
O71 Co1 O61 Co21 . . . . -175.41(8) ?
Co41 Co1 O61 Co21 . . . . -41.22(6) ?
Co61 Co1 O61 Co21 . . . . -93.35(9) ?
Co1 O1 Co61 O61 . . . . 7.88(8) ?
Co41 O1 Co61 O61 . . . . -84.28(8) ?
Co1 O1 Co61 O21 . . . . 94.67(8) ?
Co41 O1 Co61 O21 . . . . 2.51(8) ?
Co1 O1 Co61 N61 . . . . -168.88(9) ?
Co41 O1 Co61 N61 . . . . 98.96(9) ?
Co1 O1 Co61 O69 . . . . -78.70(8) ?
Co41 O1 Co61 O69 . . . . -170.86(8) ?
Co41 O1 Co61 Co1 . . . . -92.16(8) ?
Co1 O1 Co61 Co21 . . . . 51.48(6) ?
Co41 O1 Co61 Co21 . . . . -40.68(6) ?
Co1 O1 Co61 Co41 . . . . 92.16(8) ?
Co21 O61 Co61 O1 . . . . 89.83(8) ?
Co1 O61 Co61 O1 . . . . -7.86(8) ?
Co21 O61 Co61 O21 . . . . 7.83(8) ?
Co1 O61 Co61 O21 . . . . -89.86(8) ?
Co21 O61 Co61 O31 . . . . -81.64(8) ?
Co1 O61 Co61 O31 . . . . -179.33(8) ?
Co21 O61 Co61 O69 . . . . -178.88(8) ?
Co1 O61 Co61 O69 . . . . 83.44(8) ?
Co21 O61 Co61 Co1 . . . . 97.69(9) ?
Co1 O61 Co61 Co21 . . . . -97.69(9) ?
Co21 O61 Co61 Co41 . . . . 48.63(6) ?
Co1 O61 Co61 Co41 . . . . -49.06(6) ?
Co21 O21 Co61 O1 . . . . -95.66(8) ?
Co41 O21 Co61 O1 . . . . -2.53(8) ?
Co21 O21 Co61 O61 . . . . -7.85(8) ?
Co41 O21 Co61 O61 . . . . 85.28(8) ?
Co21 O21 Co61 N61 . . . . 171.89(9) ?
Co41 O21 Co61 N61 . . . . -94.98(9) ?
Co21 O21 Co61 O31 . . . . 80.56(8) ?
Co41 O21 Co61 O31 . . . . 173.69(8) ?
Co21 O21 Co61 Co1 . . . . -51.91(6) ?
Co41 O21 Co61 Co1 . . . . 41.22(6) ?
Co41 O21 Co61 Co21 . . . . 93.13(9) ?
Co21 O21 Co61 Co41 . . . . -93.13(9) ?
C66 N61 C62 C63 . . . . -1.7(4) ?
Co61 N61 C62 C63 . . . . 173.6(2) ?
N61 C62 C63 C64 . . . . 0.1(5) ?
C62 C63 C64 O67 . . . . -178.0(3) ?
C62 C63 C64 C65 . . . . 1.4(4) ?
O67 C64 C65 C66 . . . . 178.2(3) ?
C63 C64 C65 C66 . . . . -1.2(4) ?
C62 N61 C66 C65 . . . . 1.9(4) ?
Co61 N61 C66 C65 . . . . -173.4(2) ?
C64 C65 C66 N61 . . . . -0.4(4) ?
C63 C64 O67 C68 . . . . 0.1(5) ?
C65 C64 O67 C68 . . . . -179.3(3) ?
Co61 O69 C70 O71 . . . . -0.9(4) ?
Co61 O69 C70 C72 . . . . 179.77(18) ?
O69 C70 O71 Co1 . . . . 5.7(4) ?
C72 C70 O71 Co1 . . . . -174.98(17) ?
O71 C70 C72 C77 . . . . 3.4(4) ?
O69 C70 C72 C77 . . . . -177.2(3) ?
O71 C70 C72 C73 . . . . -175.7(3) ?
O69 C70 C72 C73 . . . . 3.7(4) ?
C77 C72 C73 C74 . . . . 0.0(4) ?
C70 C72 C73 C74 . . . . 179.1(3) ?
C72 C73 C74 C75 . . . . 0.4(5) ?
C73 C74 C75 C76 . . . . -0.5(5) ?
C74 C75 C76 C77 . . . . 0.4(5) ?
C75 C76 C77 C72 . . . . 0.0(5) ?
C73 C72 C77 C76 . . . . -0.1(5) ?
C70 C72 C77 C76 . . . . -179.3(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1_1 H1_1 O61 . 0.9583(10) 1.775(6) 2.726(3) 171.(3) ?
O1_2 H1_2 O1_1 . 0.9585(10) 2.23(3) 3.030(5) 140.(3) ?
O1_2 H2_2 O1_1 3_656 0.9585(10) 1.809(5) 2.765(4) 176.(3) ?
O1_3^b H1_3^b O1 . 0.9584(10) 1.76(3) 2.692(12) 163.(8) ?
O1_3^b H1_3^b O71 . 0.9584(10) 2.83(7) 3.241(13) 107.(5) ?
O1_5^a H1_5^a O11 . 0.9584(10) 2.165(11) 3.112(13) 169.(4) ?
O1_5^a H2_5^a O49 3_666 0.9584(11) 2.088(14) 3.004(12) 159.(4) ?

####################################################################### 
# 
# 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_17OBA006
_database_code_depnum_ccdc_archive 'CCDC 1874000'
loop_
_audit_author_name
_audit_author_address
'Antonio Luis Llamas-Saiz'
;Universidad Santiago de Compostela
Spain
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'POB-088b - 17OBA006'
_chemical_formula_moiety         'C60 H56 Co4 N4 O20'
_chemical_formula_sum            'C60 H56 Co4 N4 O20'
_chemical_formula_iupac          ?
_chemical_formula_weight         1388.80

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.5793(4)
_cell_length_b                   19.7177(5)
_cell_length_c                   21.5413(5)
_cell_angle_alpha                70.4554(14)
_cell_angle_beta                 80.3622(14)
_cell_angle_gamma                70.7780(13)
_cell_volume                     6630.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.2803
_cell_measurement_theta_max      21.8605
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.398
_exptl_crystal_size_min          0.054
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848

_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'SIEMENS KFN MO 2K-90'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'κ--geometry diffractometer'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            98577
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         22.05
_diffrn_reflns_theta_full        22.05
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             16234
_reflns_number_gt                10805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1307
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      0.962
_refine_ls_number_reflns         16234
_refine_ls_number_parameters     1654
_refine_ls_number_restraints     1916
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+12.5828P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.2622(3) 0.5539(2) 0.3355(2) 0.0297(10) Uani d . . . 1.000000 . .
Co Co1 0.25512(6) 0.45631(5) 0.36107(5) 0.0300(3) Uani d . . . 1.000000 . .
N N1 0.2536(3) 0.3512(3) 0.3925(3) 0.0289(13) Uani d . . . 1.000000 . .
C C2 0.3104(4) 0.2996(4) 0.4321(4) 0.0358(18) Uani d . . . 1.000000 . .
H H2 0.348659 0.316159 0.445055 0.043000 Uiso calc U . R 1.000000 . .
C C3 0.3165(5) 0.2248(4) 0.4549(4) 0.0359(18) Uani d . . . 1.000000 . .
H H3 0.357098 0.191027 0.483918 0.043000 Uiso calc U . R 1.000000 . .
C C4 0.2636(4) 0.1981(4) 0.4359(3) 0.0330(16) Uani d . . . 1.000000 . .
C C5 0.2046(4) 0.2511(4) 0.3951(3) 0.0358(17) Uani d . . . 1.000000 . .
H H5 0.166496 0.235628 0.380917 0.043000 Uiso calc U . R 1.000000 . .
C C6 0.2009(4) 0.3269(4) 0.3748(3) 0.0318(16) Uani d . . . 1.000000 . .
H H6 0.159334 0.362420 0.347466 0.038000 Uiso calc U . R 1.000000 . .
C C7 0.2669(5) 0.1163(4) 0.4584(4) 0.0367(16) Uani d . . . 1.000000 . .
O O8 0.2151(3) 0.0958(3) 0.4473(3) 0.0521(15) Uani d . . . 1.000000 . .
O O9 0.3306(3) 0.0735(3) 0.4929(2) 0.0423(13) Uani d . . . 1.000000 . .
C C10 0.3381(5) -0.0076(4) 0.5186(4) 0.049(2) Uani d . . . 1.000000 . .
H H10A 0.323371 -0.024469 0.485066 0.058000 Uiso calc U . R 1.000000 . .
H H10B 0.301679 -0.017785 0.558705 0.058000 Uiso calc U . R 1.000000 . .
C C11 0.4231(5) -0.0477(5) 0.5344(4) 0.055(2) Uani d . . . 1.000000 . .
H H11A 0.458422 -0.037624 0.494193 0.083000 Uiso calc U . R 1.000000 . .
H H11B 0.430161 -0.101903 0.552181 0.083000 Uiso calc U . R 1.000000 . .
H H11C 0.437061 -0.030042 0.567228 0.083000 Uiso calc U . R 1.000000 . .
O O11 0.3488(3) 0.5460(2) 0.2352(2) 0.0298(10) Uani d . . . 1.000000 . .
Co Co11 0.35400(6) 0.44763(5) 0.24385(5) 0.0297(3) Uani d . . . 1.000000 . .
N N11 0.3547(3) 0.3460(3) 0.2498(3) 0.0298(13) Uani d . . . 1.000000 . .
C C12 0.3011(4) 0.3364(4) 0.2199(4) 0.0380(18) Uani d . . . 1.000000 . .
H H12 0.268178 0.379622 0.190368 0.046000 Uiso calc U . R 1.000000 . .
C C13 0.2896(5) 0.2679(4) 0.2285(4) 0.0438(19) Uani d . . . 1.000000 . .
H H13 0.249346 0.264094 0.206499 0.053000 Uiso calc U . R 1.000000 . .
C C14 0.3389(5) 0.2048(4) 0.2705(4) 0.0413(17) Uani d . . . 1.000000 . .
C C15 0.3988(5) 0.2141(4) 0.2975(4) 0.0401(18) Uani d . . . 1.000000 . .
H H15 0.436514 0.171327 0.323299 0.048000 Uiso calc U . R 1.000000 . .
C C16 0.4044(4) 0.2851(4) 0.2873(4) 0.0378(18) Uani d . . . 1.000000 . .
H H16 0.445116 0.290493 0.307632 0.045000 Uiso calc U . R 1.000000 . .
C C17 0.3254(6) 0.1302(5) 0.2884(5) 0.060(2) Uani d . . . 1.000000 . .
O O18 0.3707(4) 0.0737(3) 0.3210(4) 0.098(3) Uani d . . . 1.000000 . .
O O19 0.2567(4) 0.1342(3) 0.2696(3) 0.0749(19) Uani d . . D 1.000000 . .
C C20 0.231(3) 0.071(2) 0.264(2) 0.079(7) Uani d U P D 0.31(3) A 1
H H20A 0.275196 0.023341 0.272865 0.094000 Uiso calc U P R 0.31(3) A 1
H H20B 0.212766 0.083183 0.218986 0.094000 Uiso calc U P R 0.31(3) A 1
C C21 0.161(3) 0.067(3) 0.316(2) 0.083(10) Uani d U P D 0.31(3) A 1
H H21A 0.128160 0.039988 0.306323 0.100000 Uiso calc U P R 0.31(3) A 1
H H21B 0.127657 0.117490 0.315304 0.100000 Uiso calc U P R 0.31(3) A 1
H H21C 0.182432 0.039153 0.359419 0.100000 Uiso calc U P R 0.31(3) A 1
C C220 0.2341(9) 0.0621(7) 0.2996(10) 0.063(5) Uani d U P D 0.69(3) A 2
H H22A 0.228073 0.048509 0.348380 0.076000 Uiso calc U P R 0.69(3) A 2
H H22B 0.274226 0.019864 0.286236 0.076000 Uiso calc U P R 0.69(3) A 2
C C221 0.1537(10) 0.0834(10) 0.2702(14) 0.089(6) Uani d U P D 0.69(3) A 2
H H22C 0.157656 0.111932 0.223428 0.107000 Uiso calc U P R 0.69(3) A 2
H H22D 0.111679 0.114488 0.293688 0.107000 Uiso calc U P R 0.69(3) A 2
H H22E 0.139977 0.037680 0.274633 0.107000 Uiso calc U P R 0.69(3) A 2
O O21 0.3645(3) 0.4268(2) 0.3340(2) 0.0284(10) Uani d . . . 1.000000 . .
Co Co21 0.37483(6) 0.52153(5) 0.32187(5) 0.0301(3) Uani d . . . 1.000000 . .
N N21 0.3854(3) 0.6213(3) 0.3091(3) 0.0337(14) Uani d . . . 1.000000 . .
C C22 0.4173(5) 0.6566(4) 0.2529(4) 0.042(2) Uani d . . . 1.000000 . .
H H22 0.440281 0.629976 0.221456 0.051000 Uiso calc U . R 1.000000 . .
C C23 0.4193(5) 0.7298(4) 0.2368(4) 0.050(2) Uani d . . . 1.000000 . .
H H23 0.444027 0.752744 0.195971 0.060000 Uiso calc U . R 1.000000 . .
C C24 0.3843(5) 0.7685(4) 0.2817(4) 0.0439(19) Uani d . . . 1.000000 . .
C C25 0.3507(5) 0.7325(4) 0.3405(4) 0.050(2) Uani d . . . 1.000000 . .
H H25 0.325607 0.758239 0.372254 0.060000 Uiso calc U . R 1.000000 . .
C C26 0.3540(5) 0.6584(4) 0.3528(4) 0.044(2) Uani d . . . 1.000000 . .
H H26 0.332823 0.632952 0.394324 0.052000 Uiso calc U . R 1.000000 . .
C C27 0.3763(6) 0.8503(5) 0.2668(4) 0.060(2) Uani d . . . 1.000000 . .
O O28 0.3282(4) 0.8902(3) 0.2956(3) 0.0711(19) Uani d . . . 1.000000 . .
O O29 0.4291(5) 0.8718(3) 0.2185(3) 0.090(2) Uani d . . D 1.000000 . .
C C30 0.396(4) 0.9557(12) 0.187(3) 0.084(11) Uani d U P D 0.20(2) B 1
H H30A 0.411542 0.981300 0.213468 0.101000 Uiso calc U P R 0.20(2) B 1
H H30B 0.336823 0.969177 0.190201 0.101000 Uiso calc U P R 0.20(2) B 1
C C31 0.424(5) 0.988(3) 0.115(2) 0.091(12) Uani d U P D 0.20(2) B 1
H H31A 0.398764 1.042364 0.100394 0.137000 Uiso calc U P R 0.20(2) B 1
H H31B 0.407847 0.964593 0.087561 0.137000 Uiso calc U P R 0.20(2) B 1
H H31C 0.482789 0.976873 0.110922 0.137000 Uiso calc U P R 0.20(2) B 1
C C230 0.4295(11) 0.9523(6) 0.1986(7) 0.082(4) Uani d U P D 0.80(2) B 2
H H23A 0.483322 0.957224 0.179297 0.099000 Uiso calc U P R 0.80(2) B 2
H H23B 0.414629 0.972097 0.236996 0.099000 Uiso calc U P R 0.80(2) B 2
C C231 0.3659(11) 0.9939(8) 0.1471(9) 0.106(6) Uani d U P D 0.80(2) B 2
H H23C 0.369479 1.045114 0.125137 0.158000 Uiso calc U P R 0.80(2) B 2
H H23D 0.311983 0.996085 0.168981 0.158000 Uiso calc U P R 0.80(2) B 2
H H23E 0.375770 0.966966 0.114295 0.158000 Uiso calc U P R 0.80(2) B 2
O O31 0.2446(3) 0.4729(2) 0.2716(2) 0.0300(11) Uani d . . . 1.000000 . .
Co Co31 0.23663(6) 0.57437(5) 0.24962(5) 0.0302(3) Uani d . . . 1.000000 . .
N N31 0.2242(3) 0.6816(3) 0.2261(3) 0.0318(13) Uani d . . . 1.000000 . .
C C32 0.2404(5) 0.7233(4) 0.1651(4) 0.052(2) Uani d . . . 1.000000 . .
H H32 0.266003 0.698478 0.132816 0.063000 Uiso calc U . R 1.000000 . .
C C33 0.2218(5) 0.7999(4) 0.1471(4) 0.055(2) Uani d . . . 1.000000 . .
H H33 0.232864 0.827272 0.102753 0.066000 Uiso calc U . R 1.000000 . .
C C34 0.1870(5) 0.8373(4) 0.1929(4) 0.046(2) Uani d . . . 1.000000 . .
C C35 0.1747(4) 0.7951(4) 0.2565(4) 0.045(2) Uani d . . . 1.000000 . .
H H35 0.153133 0.818900 0.290011 0.054000 Uiso calc U . R 1.000000 . .
C C36 0.1938(5) 0.7175(4) 0.2718(4) 0.043(2) Uani d . . . 1.000000 . .
H H36 0.185092 0.688808 0.316130 0.052000 Uiso calc U . R 1.000000 . .
C C37 0.1593(5) 0.9221(5) 0.1760(4) 0.053(2) Uani d . . . 1.000000 . .
O O38 0.1238(4) 0.9541(3) 0.2155(3) 0.0701(19) Uani d . . . 1.000000 . .
O O39 0.1783(4) 0.9541(3) 0.1131(3) 0.0670(17) Uani d . . . 1.000000 . .
C C40 0.1476(7) 1.0360(5) 0.0898(5) 0.084(3) Uani d . . . 1.000000 . .
H H40A 0.165055 1.058697 0.117416 0.100000 Uiso calc U . R 1.000000 . .
H H40B 0.087887 1.052526 0.091023 0.100000 Uiso calc U . R 1.000000 . .
C C41 0.1830(7) 1.0584(5) 0.0196(5) 0.097(4) Uani d . . . 1.000000 . .
H H41A 0.163875 1.036555 -0.007254 0.145000 Uiso calc U . R 1.000000 . .
H H41B 0.242066 1.039769 0.019176 0.145000 Uiso calc U . R 1.000000 . .
H H41C 0.166074 1.113391 0.001385 0.145000 Uiso calc U . R 1.000000 . .
O O41 0.1380(3) 0.4988(3) 0.3758(2) 0.0311(11) Uani d . . . 1.000000 . .
C C42 0.0975(4) 0.5588(4) 0.3350(3) 0.0293(16) Uani d . . . 1.000000 . .
O O43 0.1227(3) 0.5946(3) 0.2794(2) 0.0348(12) Uani d . . . 1.000000 . .
C C44 0.0117(4) 0.5926(4) 0.3564(4) 0.0348(17) Uani d . . . 1.000000 . .
C C45 -0.0172(5) 0.5678(5) 0.4202(4) 0.048(2) Uani d . . . 1.000000 . .
H H45 0.016129 0.525481 0.450260 0.058000 Uiso calc U . R 1.000000 . .
C C46 -0.0938(5) 0.6029(5) 0.4418(4) 0.059(2) Uani d . . . 1.000000 . .
H H46 -0.113268 0.584653 0.486237 0.071000 Uiso calc U . R 1.000000 . .
C C47 -0.1425(5) 0.6653(5) 0.3979(5) 0.057(2) Uani d . . . 1.000000 . .
H H47 -0.194775 0.690936 0.412446 0.068000 Uiso calc U . R 1.000000 . .
C C48 -0.1147(5) 0.6891(5) 0.3344(5) 0.057(2) Uani d . . . 1.000000 . .
H H48 -0.148330 0.730548 0.303808 0.069000 Uiso calc U . R 1.000000 . .
C C49 -0.0382(5) 0.6539(4) 0.3139(4) 0.051(2) Uani d . . . 1.000000 . .
H H49 -0.019169 0.672058 0.269341 0.061000 Uiso calc U . R 1.000000 . .
O O51 0.2800(3) 0.4457(2) 0.4486(2) 0.0293(11) Uani d . . . 1.000000 . .
C C52 0.3385(4) 0.4631(4) 0.4590(4) 0.0266(14) Uani d . . . 1.000000 . .
O O53 0.3870(3) 0.4926(2) 0.4167(2) 0.0318(11) Uani d . . . 1.000000 . .
C C54 0.3528(4) 0.4473(4) 0.5301(4) 0.0341(16) Uani d . . . 1.000000 . .
C C55 0.3002(5) 0.4187(5) 0.5796(4) 0.049(2) Uani d . . . 1.000000 . .
H H55 0.255490 0.408886 0.568598 0.059000 Uiso calc U . R 1.000000 . .
C C56 0.3131(6) 0.4042(5) 0.6457(4) 0.066(3) Uani d . . . 1.000000 . .
H H56 0.276899 0.384816 0.679675 0.079000 Uiso calc U . R 1.000000 . .
C C57 0.3770(6) 0.4178(5) 0.6616(5) 0.064(2) Uani d . . . 1.000000 . .
H H57 0.386163 0.407390 0.706539 0.077000 Uiso calc U . R 1.000000 . .
C C58 0.4298(6) 0.4475(5) 0.6108(4) 0.063(2) Uani d . . . 1.000000 . .
H H58 0.474991 0.457299 0.620909 0.075000 Uiso calc U . R 1.000000 . .
C C59 0.4145(5) 0.4620(5) 0.5466(4) 0.049(2) Uani d . . . 1.000000 . .
H H59 0.449167 0.483318 0.512308 0.059000 Uiso calc U . R 1.000000 . .
O O61 0.4892(3) 0.4826(3) 0.2976(2) 0.0307(11) Uani d . . . 1.000000 . .
C C62 0.5135(4) 0.4412(4) 0.2607(3) 0.0275(15) Uani d . . . 1.000000 . .
O O63 0.4720(3) 0.4228(2) 0.2297(2) 0.0283(11) Uani d . . . 1.000000 . .
C C64 0.6040(5) 0.4080(4) 0.2537(4) 0.0377(17) Uani d . . . 1.000000 . .
C C65 0.6538(5) 0.4127(5) 0.2940(4) 0.051(2) Uani d . . . 1.000000 . .
H H65 0.631376 0.441517 0.323761 0.061000 Uiso calc U . R 1.000000 . .
C C66 0.7356(5) 0.3764(5) 0.2921(4) 0.061(2) Uani d . . . 1.000000 . .
H H66 0.769174 0.381799 0.319320 0.073000 Uiso calc U . R 1.000000 . .
C C67 0.7685(5) 0.3322(5) 0.2507(4) 0.060(2) Uani d . . . 1.000000 . .
H H67 0.824780 0.307170 0.249499 0.072000 Uiso calc U . R 1.000000 . .
C C68 0.7202(5) 0.3244(5) 0.2115(4) 0.063(2) Uani d . . . 1.000000 . .
H H68 0.742759 0.292710 0.184023 0.075000 Uiso calc U . R 1.000000 . .
C C69 0.6369(5) 0.3634(5) 0.2118(4) 0.051(2) Uani d . . . 1.000000 . .
H H69 0.603532 0.359262 0.183611 0.062000 Uiso calc U . R 1.000000 . .
O O71 0.3279(3) 0.4817(3) 0.1518(2) 0.0336(11) Uani d . . . 1.000000 . .
C C72 0.2668(4) 0.5369(4) 0.1295(4) 0.0347(16) Uani d . . . 1.000000 . .
O O73 0.2216(3) 0.5832(3) 0.1587(2) 0.0347(12) Uani d . . . 1.000000 . .
C C74 0.2471(5) 0.5481(4) 0.0610(4) 0.0424(18) Uani d . . . 1.000000 . .
C C75 0.2951(6) 0.5025(6) 0.0246(4) 0.072(3) Uani d . . . 1.000000 . .
H H75 0.342273 0.464443 0.042369 0.087000 Uiso calc U . R 1.000000 . .
C C76 0.2754(7) 0.5117(7) -0.0367(5) 0.101(4) Uani d . . . 1.000000 . .
H H76 0.309338 0.479801 -0.061374 0.121000 Uiso calc U . R 1.000000 . .
C C77 0.2075(7) 0.5659(6) -0.0637(5) 0.089(3) Uani d . . . 1.000000 . .
H H77 0.194134 0.571954 -0.106532 0.106000 Uiso calc U . R 1.000000 . .
C C78 0.1596(7) 0.6113(5) -0.0273(5) 0.078(3) Uani d . . . 1.000000 . .
H H78 0.112738 0.649535 -0.045495 0.094000 Uiso calc U . R 1.000000 . .
C C79 0.1776(5) 0.6027(5) 0.0343(4) 0.060(2) Uani d . . . 1.000000 . .
H H79 0.142817 0.633972 0.059139 0.072000 Uiso calc U . R 1.000000 . .
O O101 0.7658(3) 0.1346(2) 0.2246(2) 0.0330(11) Uani d . . . 1.000000 . .
Co Co41 0.83869(6) 0.08198(5) 0.29017(5) 0.0334(3) Uani d . . . 1.000000 . .
N N101 0.9130(3) 0.0247(3) 0.3599(3) 0.0331(13) Uani d . . . 1.000000 . .
C C102 0.8868(4) 0.0120(4) 0.4236(3) 0.0352(17) Uani d . . . 1.000000 . .
H H102 0.833532 0.039519 0.434503 0.042000 Uiso calc U . R 1.000000 . .
C C103 0.9337(4) -0.0394(4) 0.4740(4) 0.0382(18) Uani d . . . 1.000000 . .
H H103 0.912358 -0.048289 0.518524 0.046000 Uiso calc U . R 1.000000 . .
C C104 1.0112(4) -0.0772(4) 0.4591(4) 0.0368(16) Uani d . . . 1.000000 . .
C C105 1.0408(5) -0.0635(4) 0.3939(4) 0.0419(18) Uani d . . . 1.000000 . .
H H105 1.094713 -0.088785 0.382396 0.050000 Uiso calc U . R 1.000000 . .
C C106 0.9896(4) -0.0118(4) 0.3458(4) 0.0405(18) Uani d . . . 1.000000 . .
H H106 1.009737 -0.001896 0.300905 0.049000 Uiso calc U . R 1.000000 . .
C C107 1.0630(5) -0.1403(5) 0.5109(4) 0.0435(18) Uani d . . . 1.000000 . .
O O108 1.1236(4) -0.1837(4) 0.4986(3) 0.076(2) Uani d . . . 1.000000 . .
O O109 1.0300(3) -0.1414(3) 0.5712(3) 0.0536(14) Uani d . . . 1.000000 . .
C C110 1.0708(5) -0.2035(5) 0.6266(4) 0.065(3) Uani d . . . 1.000000 . .
H H11D 1.125185 -0.230103 0.611170 0.078000 Uiso calc U . R 1.000000 . .
H H11E 1.076738 -0.183604 0.661432 0.078000 Uiso calc U . R 1.000000 . .
C C111 1.0216(6) -0.2554(5) 0.6528(5) 0.076(3) Uani d . . . 1.000000 . .
H H11F 1.013796 -0.272886 0.617362 0.114000 Uiso calc U . R 1.000000 . .
H H11G 0.968974 -0.229390 0.670223 0.114000 Uiso calc U . R 1.000000 . .
H H11H 1.049078 -0.298675 0.688188 0.114000 Uiso calc U . R 1.000000 . .
O O111 0.7477(3) 0.0230(3) 0.2103(2) 0.0353(11) Uani d . . . 1.000000 . .
Co Co51 0.81763(6) -0.04685(5) 0.27420(5) 0.0336(3) Uani d . . . 1.000000 . .
N N111 0.8890(3) -0.1234(3) 0.3401(3) 0.0345(14) Uani d . . . 1.000000 . .
C C112 0.9632(5) -0.1636(4) 0.3236(4) 0.044(2) Uani d . . . 1.000000 . .
H H112 0.984275 -0.149149 0.279198 0.053000 Uiso calc U . R 1.000000 . .
C C113 1.0091(5) -0.2240(4) 0.3680(4) 0.0431(19) Uani d . . . 1.000000 . .
H H113 1.060573 -0.252051 0.354162 0.052000 Uiso calc U . R 1.000000 . .
C C114 0.9810(4) -0.2440(4) 0.4323(4) 0.0372(17) Uani d . . . 1.000000 . .
C C115 0.9077(5) -0.2023(5) 0.4505(4) 0.054(2) Uani d . . . 1.000000 . .
H H115 0.887565 -0.214010 0.495385 0.064000 Uiso calc U . R 1.000000 . .
C C116 0.8630(5) -0.1434(4) 0.4036(4) 0.044(2) Uani d . . . 1.000000 . .
H H116 0.811148 -0.115350 0.416796 0.053000 Uiso calc U . R 1.000000 . .
C C117 1.0278(5) -0.3120(4) 0.4842(4) 0.048(2) Uani d . . . 1.000000 . .
O O118 1.0026(3) -0.3314(3) 0.5398(3) 0.0658(17) Uani d . . . 1.000000 . .
O O119 1.0975(3) -0.3453(3) 0.4580(3) 0.0515(14) Uani d . . . 1.000000 . .
C C120 1.1477(5) -0.4111(5) 0.5052(5) 0.069(3) Uani d . . . 1.000000 . .
H H12A 1.182518 -0.447529 0.482307 0.083000 Uiso calc U . R 1.000000 . .
H H12B 1.113040 -0.436564 0.539970 0.083000 Uiso calc U . R 1.000000 . .
C C121 1.1986(6) -0.3844(5) 0.5354(6) 0.089(4) Uani d . . . 1.000000 . .
H H12C 1.233932 -0.427672 0.566019 0.133000 Uiso calc U . R 1.000000 . .
H H12D 1.163647 -0.349968 0.559448 0.133000 Uiso calc U . R 1.000000 . .
H H12E 1.231512 -0.358049 0.500562 0.133000 Uiso calc U . R 1.000000 . .
O O121 0.8849(3) 0.0144(3) 0.2419(2) 0.0357(11) Uani d . . . 1.000000 . .
Co Co61 0.82365(6) 0.07531(6) 0.17037(5) 0.0379(3) Uani d . . . 1.000000 . .
N N121 0.7590(4) 0.1418(3) 0.0951(3) 0.0409(15) Uani d . . . 1.000000 . .
C C122 0.7464(5) 0.2168(4) 0.0778(4) 0.0418(18) Uani d . . . 1.000000 . .
H H122 0.774329 0.235408 0.099419 0.050000 Uiso calc U . R 1.000000 . .
C C123 0.6952(5) 0.2674(5) 0.0304(4) 0.048(2) Uani d . . . 1.000000 . .
H H123 0.688037 0.319918 0.019162 0.058000 Uiso calc U . R 1.000000 . .
C C124 0.6547(5) 0.2401(5) -0.0003(4) 0.053(2) Uani d . . . 1.000000 . .
C C125 0.6680(5) 0.1630(5) 0.0158(4) 0.057(2) Uani d . . . 1.000000 . .
H H125 0.641218 0.143083 -0.005526 0.068000 Uiso calc U . R 1.000000 . .
C C126 0.7220(5) 0.1151(5) 0.0646(4) 0.049(2) Uani d . . . 1.000000 . .
H H126 0.731983 0.062225 0.075786 0.059000 Uiso calc U . R 1.000000 . .
C C127 0.5930(6) 0.2921(6) -0.0506(4) 0.063(2) Uani d . . . 1.000000 . .
O O128 0.5581(5) 0.2694(4) -0.0786(3) 0.091(2) Uani d . . . 1.000000 . .
O O129 0.5850(3) 0.3628(4) -0.0571(3) 0.0696(18) Uani d . . . 1.000000 . .
C C130 0.5230(6) 0.4209(5) -0.1010(4) 0.077(3) Uani d . . . 1.000000 . .
H H13A 0.546997 0.436744 -0.146530 0.092000 Uiso calc U . R 1.000000 . .
H H13B 0.478573 0.400942 -0.101984 0.092000 Uiso calc U . R 1.000000 . .
C C131 0.4931(6) 0.4838(6) -0.0744(5) 0.091(4) Uani d . . . 1.000000 . .
H H13C 0.538656 0.498629 -0.068141 0.137000 Uiso calc U . R 1.000000 . .
H H13D 0.463225 0.469208 -0.031907 0.137000 Uiso calc U . R 1.000000 . .
H H13E 0.457231 0.526335 -0.105215 0.137000 Uiso calc U . R 1.000000 . .
O O131 0.7735(3) 0.0188(2) 0.3251(2) 0.0308(11) Uani d . . . 1.000000 . .
Co Co71 0.69342(6) 0.07937(5) 0.26782(5) 0.0318(3) Uani d . . . 1.000000 . .
N N131 0.6058(4) 0.1392(3) 0.2095(3) 0.0366(13) Uani d . . . 1.000000 . .
C C132 0.5632(5) 0.1068(5) 0.1883(4) 0.047(2) Uani d . . . 1.000000 . .
H H132 0.575709 0.053469 0.202915 0.056000 Uiso calc U . R 1.000000 . .
C C133 0.5023(5) 0.1477(5) 0.1463(4) 0.051(2) Uani d . . . 1.000000 . .
H H133 0.473224 0.122912 0.132328 0.062000 Uiso calc U . R 1.000000 . .
C C134 0.4838(5) 0.2246(5) 0.1247(4) 0.0461(18) Uani d . . . 1.000000 . .
C C135 0.5265(5) 0.2590(5) 0.1463(4) 0.0452(19) Uani d . . . 1.000000 . .
H H135 0.514473 0.312245 0.132230 0.054000 Uiso calc U . R 1.000000 . .
C C136 0.5873(5) 0.2146(4) 0.1891(4) 0.0401(18) Uani d . . . 1.000000 . .
H H136 0.616470 0.238199 0.204276 0.048000 Uiso calc U . R 1.000000 . .
C C137 0.4210(6) 0.2710(6) 0.0755(5) 0.060(2) Uani d . . . 1.000000 . .
O O138 0.4187(4) 0.3336(4) 0.0408(3) 0.0743(19) Uani d . . . 1.000000 . .
O O139 0.3705(4) 0.2349(4) 0.0744(4) 0.100(2) Uani d . . D 1.000000 . .
C C140 0.293(2) 0.279(3) 0.041(3) 0.121(11) Uani d U P D 0.29(4) C 1
H H14A 0.303470 0.294741 -0.007750 0.146000 Uiso calc U P R 0.29(4) C 1
H H14B 0.265615 0.324192 0.055377 0.146000 Uiso calc U P R 0.29(4) C 1
C C141 0.244(3) 0.223(3) 0.063(4) 0.131(13) Uani d U P D 0.29(4) C 1
H H14C 0.251846 0.193864 0.109239 0.196000 Uiso calc U P R 0.29(4) C 1
H H14D 0.260860 0.188982 0.035564 0.196000 Uiso calc U P R 0.29(4) C 1
H H14E 0.186241 0.250750 0.057787 0.196000 Uiso calc U P R 0.29(4) C 1
C C340 0.3172(15) 0.2724(13) 0.0177(12) 0.124(8) Uani d U P D 0.71(4) C 2
H H34A 0.348996 0.288711 -0.023964 0.149000 Uiso calc U P R 0.71(4) C 2
H H34B 0.274309 0.316925 0.024919 0.149000 Uiso calc U P R 0.71(4) C 2
C C341 0.2802(15) 0.2125(13) 0.0151(16) 0.132(9) Uani d U P D 0.71(4) C 2
H H34C 0.264297 0.185499 0.060050 0.198000 Uiso calc U P R 0.71(4) C 2
H H34D 0.320256 0.176749 -0.005208 0.198000 Uiso calc U P R 0.71(4) C 2
H H34E 0.232701 0.237159 -0.011064 0.198000 Uiso calc U P R 0.71(4) C 2
O O141 0.7754(3) 0.1488(2) 0.3419(2) 0.0288(11) Uani d . . . 1.000000 . .
C C142 0.6981(4) 0.1654(4) 0.3485(3) 0.0292(15) Uani d . . . 1.000000 . .
O O143 0.6525(3) 0.1441(2) 0.3246(2) 0.0288(11) Uani d . . . 1.000000 . .
C C144 0.6591(4) 0.2166(4) 0.3901(3) 0.0298(15) Uani d . . . 1.000000 . .
C C145 0.7014(5) 0.2247(4) 0.4347(4) 0.0436(19) Uani d . . . 1.000000 . .
H H145 0.756250 0.195656 0.440649 0.052000 Uiso calc U . R 1.000000 . .
C C146 0.6642(6) 0.2749(5) 0.4707(4) 0.056(2) Uani d . . . 1.000000 . .
H H146 0.693082 0.279341 0.501935 0.068000 Uiso calc U . R 1.000000 . .
C C147 0.5853(6) 0.3183(5) 0.4609(4) 0.057(2) Uani d . . . 1.000000 . .
H H147 0.560848 0.353861 0.484593 0.068000 Uiso calc U . R 1.000000 . .
C C148 0.5408(5) 0.3111(4) 0.4171(4) 0.0459(19) Uani d . . . 1.000000 . .
H H148 0.486328 0.340858 0.410447 0.055000 Uiso calc U . R 1.000000 . .
C C149 0.5795(5) 0.2583(4) 0.3830(4) 0.0402(18) Uani d . . . 1.000000 . .
H H149 0.549616 0.251000 0.354062 0.048000 Uiso calc U . R 1.000000 . .
O O151 0.9092(3) 0.1441(3) 0.2414(2) 0.0408(12) Uani d . . . 1.000000 . .
C C152 0.9258(5) 0.1566(4) 0.1803(4) 0.0408(17) Uani d . . . 1.000000 . .
O O153 0.9013(3) 0.1322(3) 0.1416(2) 0.0427(12) Uani d . . . 1.000000 . .
C C154 0.9796(5) 0.2047(5) 0.1486(4) 0.057(2) Uani d . . . 1.000000 . .
C C155 0.9951(7) 0.2448(6) 0.1828(6) 0.089(3) Uani d . . . 1.000000 . .
H H155 0.973370 0.239949 0.227007 0.106000 Uiso calc U . R 1.000000 . .
C C156 1.0436(8) 0.2940(7) 0.1533(6) 0.116(5) Uani d . . . 1.000000 . .
H H156 1.056294 0.320317 0.178000 0.140000 Uiso calc U . R 1.000000 . .
C C157 1.0714(8) 0.3028(7) 0.0891(6) 0.118(5) Uani d . . . 1.000000 . .
H H157 1.101613 0.337324 0.068174 0.142000 Uiso calc U . R 1.000000 . .
C C158 1.0561(7) 0.2617(6) 0.0537(6) 0.098(4) Uani d . . . 1.000000 . .
H H158 1.078165 0.266082 0.009679 0.118000 Uiso calc U . R 1.000000 . .
C C159 1.0078(6) 0.2139(6) 0.0837(5) 0.078(3) Uani d . . . 1.000000 . .
H H159 0.994460 0.187744 0.059186 0.093000 Uiso calc U . R 1.000000 . .
O O161 0.8818(3) 0.0020(3) 0.1241(2) 0.0435(13) Uani d . . . 1.000000 . .
C C162 0.8988(5) -0.0678(4) 0.1542(4) 0.0413(19) Uani d . . . 1.000000 . .
O O163 0.8699(3) -0.1011(3) 0.2094(2) 0.0397(13) Uani d . . . 1.000000 . .
C C164 0.9622(5) -0.1174(4) 0.1186(4) 0.043(2) Uani d . . . 1.000000 . .
C C165 0.9983(6) -0.0877(5) 0.0602(4) 0.062(3) Uani d . . . 1.000000 . .
H H165 0.983191 -0.034534 0.041142 0.074000 Uiso calc U . R 1.000000 . .
C C166 1.0555(6) -0.1314(5) 0.0279(5) 0.079(3) Uani d . . . 1.000000 . .
H H166 1.078301 -0.108791 -0.014032 0.095000 Uiso calc U . R 1.000000 . .
C C167 1.0804(6) -0.2070(5) 0.0551(4) 0.071(3) Uani d . . . 1.000000 . .
H H167 1.120900 -0.237712 0.032675 0.085000 Uiso calc U . R 1.000000 . .
C C168 1.0467(7) -0.2384(5) 0.1146(5) 0.088(4) Uani d U . . 1.000000 . .
H H168 1.065108 -0.291281 0.134510 0.105000 Uiso calc U . R 1.000000 . .
C C169 0.9868(6) -0.1953(5) 0.1463(4) 0.076(3) Uani d . . . 1.000000 . .
H H169 0.962035 -0.218307 0.187090 0.092000 Uiso calc U . R 1.000000 . .
O O171 0.7345(3) -0.0982(3) 0.3104(2) 0.0361(12) Uani d . . . 1.000000 . .
C C172 0.6614(5) -0.0614(4) 0.3216(3) 0.0334(16) Uani d . . . 1.000000 . .
O O173 0.6323(3) 0.0090(3) 0.3123(2) 0.0349(11) Uani d . . . 1.000000 . .
C C174 0.6031(5) -0.1073(4) 0.3516(3) 0.0363(17) Uani d . . . 1.000000 . .
C C175 0.6300(6) -0.1851(5) 0.3722(4) 0.063(3) Uani d . . . 1.000000 . .
H H175 0.685929 -0.210803 0.368403 0.076000 Uiso calc U . R 1.000000 . .
C C176 0.5747(6) -0.2248(5) 0.3982(5) 0.080(3) Uani d . . . 1.000000 . .
H H176 0.592619 -0.278290 0.411645 0.096000 Uiso calc U . R 1.000000 . .
C C177 0.4937(6) -0.1878(5) 0.4049(4) 0.063(2) Uani d . . . 1.000000 . .
H H177 0.455726 -0.215326 0.423203 0.076000 Uiso calc U . R 1.000000 . .
C C178 0.4690(5) -0.1112(5) 0.3848(4) 0.061(2) Uani d . . . 1.000000 . .
H H178 0.413180 -0.085398 0.389210 0.073000 Uiso calc U . R 1.000000 . .
C C179 0.5223(5) -0.0708(5) 0.3586(4) 0.049(2) Uani d . . . 1.000000 . .
H H179 0.503700 -0.017320 0.345130 0.059000 Uiso calc U . R 1.000000 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 Co31 . 1.857(5) ?
O1 Co1 . 1.857(4) ?
O1 Co21 . 1.873(4) ?
Co1 O21 . 1.869(4) ?
Co1 O31 . 1.873(5) ?
Co1 O51 . 1.935(5) ?
Co1 N1 . 1.962(5) ?
Co1 O41 . 1.966(5) ?
Co1 Co21 . 2.6936(13) ?
Co1 Co31 . 2.7041(13) ?
Co1 Co11 . 2.8373(13) ?
N1 C6 . 1.329(8) ?
N1 C2 . 1.340(8) ?
C2 C3 . 1.363(9) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.380(9) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.383(10) ?
C4 C7 . 1.505(10) ?
C5 C6 . 1.392(9) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 O8 . 1.196(8) ?
C7 O9 . 1.326(9) ?
O9 C10 . 1.475(8) ?
C10 C11 . 1.479(11) ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
O11 Co11 . 1.859(4) ?
O11 Co21 . 1.861(5) ?
O11 Co31 . 1.866(4) ?
Co11 O31 . 1.868(5) ?
Co11 O21 . 1.873(5) ?
Co11 O71 . 1.951(5) ?
Co11 N11 . 1.961(6) ?
Co11 O63 . 1.964(5) ?
Co11 Co31 . 2.6915(13) ?
Co11 Co21 . 2.6977(14) ?
N11 C12 . 1.320(9) ?
N11 C16 . 1.325(9) ?
C12 C13 . 1.377(10) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.384(10) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.372(10) ?
C14 C17 . 1.478(11) ?
C15 C16 . 1.377(10) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C17 O18 . 1.203(11) ?
C17 O19 . 1.308(10) ?
O19 C20 . 1.506(16) ?
O19 C220 . 1.506(11) ?
C20 C21 . 1.523(18) ?
C20 H20A . 0.990000 ?
C20 H20B . 0.990000 ?
C21 H21A . 0.980000 ?
C21 H21B . 0.980000 ?
C21 H21C . 0.980000 ?
C220 C221 . 1.517(15) ?
C220 H22A . 0.990000 ?
C220 H22B . 0.990000 ?
C221 H22C . 0.980000 ?
C221 H22D . 0.980000 ?
C221 H22E . 0.980000 ?
O21 Co21 . 1.864(4) ?
Co21 O61 . 1.950(5) ?
Co21 O53 . 1.956(5) ?
Co21 N21 . 1.960(6) ?
Co21 Co31 . 2.8151(14) ?
N21 C22 . 1.314(9) ?
N21 C26 . 1.322(8) ?
C22 C23 . 1.379(10) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.372(10) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.371(10) ?
C24 C27 . 1.498(11) ?
C25 C26 . 1.378(10) ?
C25 H25 . 0.950000 ?
C26 H26 . 0.950000 ?
C27 O28 . 1.197(10) ?
C27 O29 . 1.328(10) ?
O29 C230 . 1.502(11) ?
O29 C30 . 1.511(17) ?
C30 C31 . 1.527(19) ?
C30 H30A . 0.990000 ?
C30 H30B . 0.990000 ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C230 C231 . 1.535(15) ?
C230 H23A . 0.990000 ?
C230 H23B . 0.990000 ?
C231 H23C . 0.980000 ?
C231 H23D . 0.980000 ?
C231 H23E . 0.980000 ?
O31 Co31 . 1.857(4) ?
Co31 N31 . 1.947(6) ?
Co31 O43 . 1.948(5) ?
Co31 O73 . 1.962(5) ?
N31 C32 . 1.339(9) ?
N31 C36 . 1.339(9) ?
C32 C33 . 1.365(10) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.371(10) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.369(10) ?
C34 C37 . 1.510(11) ?
C35 C36 . 1.388(10) ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
C37 O38 . 1.199(9) ?
C37 O39 . 1.326(9) ?
O39 C40 . 1.458(10) ?
C40 C41 . 1.512(13) ?
C40 H40A . 0.990000 ?
C40 H40B . 0.990000 ?
C41 H41A . 0.980000 ?
C41 H41B . 0.980000 ?
C41 H41C . 0.980000 ?
O41 C42 . 1.280(8) ?
C42 O43 . 1.261(8) ?
C42 C44 . 1.498(10) ?
C44 C45 . 1.366(10) ?
C44 C49 . 1.378(10) ?
C45 C46 . 1.379(10) ?
C45 H45 . 0.950000 ?
C46 C47 . 1.393(11) ?
C46 H46 . 0.950000 ?
C47 C48 . 1.353(11) ?
C47 H47 . 0.950000 ?
C48 C49 . 1.370(11) ?
C48 H48 . 0.950000 ?
C49 H49 . 0.950000 ?
O51 C52 . 1.259(7) ?
C52 O53 . 1.268(8) ?
C52 C54 . 1.505(10) ?
C54 C59 . 1.338(10) ?
C54 C55 . 1.387(10) ?
C55 C56 . 1.399(11) ?
C55 H55 . 0.950000 ?
C56 C57 . 1.356(11) ?
C56 H56 . 0.950000 ?
C57 C58 . 1.411(12) ?
C57 H57 . 0.950000 ?
C58 C59 . 1.371(11) ?
C58 H58 . 0.950000 ?
C59 H59 . 0.950000 ?
O61 C62 . 1.253(8) ?
C62 O63 . 1.267(8) ?
C62 C64 . 1.511(10) ?
C64 C65 . 1.374(10) ?
C64 C69 . 1.395(10) ?
C65 C66 . 1.380(11) ?
C65 H65 . 0.950000 ?
C66 C67 . 1.379(11) ?
C66 H66 . 0.950000 ?
C67 C68 . 1.369(11) ?
C67 H67 . 0.950000 ?
C68 C69 . 1.412(11) ?
C68 H68 . 0.950000 ?
C69 H69 . 0.950000 ?
O71 C72 . 1.274(8) ?
C72 O73 . 1.265(8) ?
C72 C74 . 1.500(10) ?
C74 C75 . 1.372(11) ?
C74 C79 . 1.392(11) ?
C75 C76 . 1.361(12) ?
C75 H75 . 0.950000 ?
C76 C77 . 1.372(13) ?
C76 H76 . 0.950000 ?
C77 C78 . 1.370(13) ?
C77 H77 . 0.950000 ?
C78 C79 . 1.358(11) ?
C78 H78 . 0.950000 ?
C79 H79 . 0.950000 ?
O101 Co41 . 1.861(5) ?
O101 Co61 . 1.870(4) ?
O101 Co71 . 1.873(5) ?
Co41 O121 . 1.856(5) ?
Co41 O131 . 1.860(5) ?
Co41 N101 . 1.947(6) ?
Co41 O141 . 1.953(5) ?
Co41 O151 . 1.961(5) ?
Co41 Co61 . 2.6881(14) ?
Co41 Co71 . 2.6965(14) ?
Co41 Co51 . 2.8206(14) ?
N101 C102 . 1.338(8) ?
N101 C106 . 1.340(9) ?
C102 C103 . 1.378(10) ?
C102 H102 . 0.950000 ?
C103 C104 . 1.363(10) ?
C103 H103 . 0.950000 ?
C104 C105 . 1.382(10) ?
C104 C107 . 1.513(10) ?
C105 C106 . 1.387(10) ?
C105 H105 . 0.950000 ?
C106 H106 . 0.950000 ?
C107 O108 . 1.181(9) ?
C107 O109 . 1.326(9) ?
O109 C110 . 1.473(9) ?
C110 C111 . 1.465(11) ?
C110 H11D . 0.990000 ?
C110 H11E . 0.990000 ?
C111 H11F . 0.980000 ?
C111 H11G . 0.980000 ?
C111 H11H . 0.980000 ?
O111 Co51 . 1.867(5) ?
O111 Co71 . 1.874(4) ?
O111 Co61 . 1.875(5) ?
Co51 O121 . 1.856(5) ?
Co51 O131 . 1.866(4) ?
Co51 N111 . 1.945(6) ?
Co51 O171 . 1.958(5) ?
Co51 O163 . 1.965(5) ?
Co51 Co71 . 2.6971(13) ?
Co51 Co61 . 2.7017(13) ?
N111 C116 . 1.337(9) ?
N111 C112 . 1.344(9) ?
C112 C113 . 1.360(10) ?
C112 H112 . 0.950000 ?
C113 C114 . 1.363(10) ?
C113 H113 . 0.950000 ?
C114 C115 . 1.356(10) ?
C114 C117 . 1.518(10) ?
C115 C116 . 1.366(10) ?
C115 H115 . 0.950000 ?
C116 H116 . 0.950000 ?
C117 O118 . 1.186(9) ?
C117 O119 . 1.318(9) ?
O119 C120 . 1.471(9) ?
C120 C121 . 1.495(11) ?
C120 H12A . 0.990000 ?
C120 H12B . 0.990000 ?
C121 H12C . 0.980000 ?
C121 H12D . 0.980000 ?
C121 H12E . 0.980000 ?
O121 Co61 . 1.856(5) ?
Co61 O153 . 1.941(5) ?
Co61 O161 . 1.944(5) ?
Co61 N121 . 1.963(6) ?
Co61 Co71 . 2.8349(14) ?
N121 C126 . 1.317(10) ?
N121 C122 . 1.347(9) ?
C122 C123 . 1.373(10) ?
C122 H122 . 0.950000 ?
C123 C124 . 1.372(11) ?
C123 H123 . 0.950000 ?
C124 C125 . 1.388(11) ?
C124 C127 . 1.524(12) ?
C125 C126 . 1.405(11) ?
C125 H125 . 0.950000 ?
C126 H126 . 0.950000 ?
C127 O128 . 1.194(11) ?
C127 O129 . 1.314(12) ?
O129 C130 . 1.481(10) ?
C130 C131 . 1.445(13) ?
C130 H13A . 0.990000 ?
C130 H13B . 0.990000 ?
C131 H13C . 0.980000 ?
C131 H13D . 0.980000 ?
C131 H13E . 0.980000 ?
O131 Co71 . 1.849(5) ?
Co71 O173 . 1.936(5) ?
Co71 O143 . 1.946(5) ?
Co71 N131 . 1.951(6) ?
N131 C136 . 1.342(9) ?
N131 C132 . 1.343(9) ?
C132 C133 . 1.372(11) ?
C132 H132 . 0.950000 ?
C133 C134 . 1.370(11) ?
C133 H133 . 0.950000 ?
C134 C135 . 1.380(11) ?
C134 C137 . 1.502(12) ?
C135 C136 . 1.389(10) ?
C135 H135 . 0.950000 ?
C136 H136 . 0.950000 ?
C137 O138 . 1.201(10) ?
C137 O139 . 1.315(11) ?
O139 C340 . 1.495(13) ?
O139 C140 . 1.499(16) ?
C140 C141 . 1.533(18) ?
C140 H14A . 0.990000 ?
C140 H14B . 0.990000 ?
C141 H14C . 0.980000 ?
C141 H14D . 0.980000 ?
C141 H14E . 0.980000 ?
C340 C341 . 1.543(16) ?
C340 H34A . 0.990000 ?
C340 H34B . 0.990000 ?
C341 H34C . 0.980000 ?
C341 H34D . 0.980000 ?
C341 H34E . 0.980000 ?
O141 C142 . 1.282(8) ?
C142 O143 . 1.261(8) ?
C142 C144 . 1.495(10) ?
C144 C149 . 1.374(10) ?
C144 C145 . 1.386(10) ?
C145 C146 . 1.389(11) ?
C145 H145 . 0.950000 ?
C146 C147 . 1.376(12) ?
C146 H146 . 0.950000 ?
C147 C148 . 1.392(11) ?
C147 H147 . 0.950000 ?
C148 C149 . 1.401(10) ?
C148 H148 . 0.950000 ?
C149 H149 . 0.950000 ?
O151 C152 . 1.257(9) ?
C152 O153 . 1.280(9) ?
C152 C154 . 1.483(11) ?
C154 C155 . 1.358(13) ?
C154 C159 . 1.374(12) ?
C155 C156 . 1.421(13) ?
C155 H155 . 0.950000 ?
C156 C157 . 1.361(15) ?
C156 H156 . 0.950000 ?
C157 C158 . 1.389(15) ?
C157 H157 . 0.950000 ?
C158 C159 . 1.403(13) ?
C158 H158 . 0.950000 ?
C159 H159 . 0.950000 ?
O161 C162 . 1.266(8) ?
C162 O163 . 1.265(8) ?
C162 C164 . 1.511(10) ?
C164 C165 . 1.345(10) ?
C164 C169 . 1.393(11) ?
C165 C166 . 1.355(11) ?
C165 H165 . 0.950000 ?
C166 C167 . 1.353(11) ?
C166 H166 . 0.950000 ?
C167 C168 . 1.354(11) ?
C167 H167 . 0.950000 ?
C168 C169 . 1.362(11) ?
C168 H168 . 0.950000 ?
C169 H169 . 0.950000 ?
O171 C172 . 1.278(8) ?
C172 O173 . 1.269(8) ?
C172 C174 . 1.512(10) ?
C174 C179 . 1.373(10) ?
C174 C175 . 1.381(11) ?
C175 C176 . 1.378(12) ?
C175 H175 . 0.950000 ?
C176 C177 . 1.378(12) ?
C176 H176 . 0.950000 ?
C177 C178 . 1.360(11) ?
C177 H177 . 0.950000 ?
C178 C179 . 1.358(10) ?
C178 H178 . 0.950000 ?
C179 H179 . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co31 O1 Co1 . . 93.4(2) ?
Co31 O1 Co21 . . 98.0(2) ?
Co1 O1 Co21 . . 92.4(2) ?
O1 Co1 O21 . . 87.07(19) ?
O1 Co1 O31 . . 86.03(19) ?
O21 Co1 O31 . . 81.3(2) ?
O1 Co1 O51 . . 87.87(19) ?
O21 Co1 O51 . . 91.85(19) ?
O31 Co1 O51 . . 171.05(19) ?
O1 Co1 N1 . . 175.9(2) ?
O21 Co1 N1 . . 90.8(2) ?
O31 Co1 N1 . . 97.2(2) ?
O51 Co1 N1 . . 88.6(2) ?
O1 Co1 O41 . . 87.54(19) ?
O21 Co1 O41 . . 171.1(2) ?
O31 Co1 O41 . . 91.25(19) ?
O51 Co1 O41 . . 95.03(19) ?
N1 Co1 O41 . . 95.0(2) ?
O1 Co1 Co21 . . 44.02(14) ?
O21 Co1 Co21 . . 43.73(13) ?
O31 Co1 Co21 . . 87.36(14) ?
O51 Co1 Co21 . . 83.70(13) ?
N1 Co1 Co21 . . 133.27(17) ?
O41 Co1 Co21 . . 131.54(14) ?
O1 Co1 Co31 . . 43.28(14) ?
O21 Co1 Co31 . . 87.41(14) ?
O31 Co1 Co31 . . 43.30(13) ?
O51 Co1 Co31 . . 131.13(14) ?
N1 Co1 Co31 . . 140.21(17) ?
O41 Co1 Co31 . . 83.80(13) ?
Co21 Co1 Co31 . . 62.87(4) ?
O1 Co1 Co11 . . 83.84(14) ?
O21 Co1 Co11 . . 40.74(14) ?
O31 Co1 Co11 . . 40.62(14) ?
O51 Co1 Co11 . . 132.07(14) ?
N1 Co1 Co11 . . 96.88(17) ?
O41 Co1 Co11 . . 131.45(14) ?
Co21 Co1 Co11 . . 58.32(3) ?
Co31 Co1 Co11 . . 58.06(3) ?
C6 N1 C2 . . 117.3(6) ?
C6 N1 Co1 . . 123.7(5) ?
C2 N1 Co1 . . 119.0(5) ?
N1 C2 C3 . . 123.6(7) ?
N1 C2 H2 . . 118.200000 ?
C3 C2 H2 . . 118.200000 ?
C2 C3 C4 . . 120.1(7) ?
C2 C3 H3 . . 120.000000 ?
C4 C3 H3 . . 120.000000 ?
C3 C4 C5 . . 116.5(7) ?
C3 C4 C7 . . 123.2(7) ?
C5 C4 C7 . . 120.3(7) ?
C4 C5 C6 . . 120.4(7) ?
C4 C5 H5 . . 119.800000 ?
C6 C5 H5 . . 119.800000 ?
N1 C6 C5 . . 122.0(7) ?
N1 C6 H6 . . 119.000000 ?
C5 C6 H6 . . 119.000000 ?
O8 C7 O9 . . 126.5(7) ?
O8 C7 C4 . . 121.8(8) ?
O9 C7 C4 . . 111.7(7) ?
C7 O9 C10 . . 115.7(6) ?
O9 C10 C11 . . 107.2(6) ?
O9 C10 H10A . . 110.300000 ?
C11 C10 H10A . . 110.300000 ?
O9 C10 H10B . . 110.300000 ?
C11 C10 H10B . . 110.300000 ?
H10A C10 H10B . . 108.500000 ?
C10 C11 H11A . . 109.500000 ?
C10 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
C10 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
Co11 O11 Co21 . . 93.0(2) ?
Co11 O11 Co31 . . 92.56(19) ?
Co21 O11 Co31 . . 98.1(2) ?
O11 Co11 O31 . . 86.73(19) ?
O11 Co11 O21 . . 86.64(19) ?
O31 Co11 O21 . . 81.3(2) ?
O11 Co11 O71 . . 88.14(19) ?
O31 Co11 O71 . . 91.2(2) ?
O21 Co11 O71 . . 171.1(2) ?
O11 Co11 N11 . . 176.9(2) ?
O31 Co11 N11 . . 91.5(2) ?
O21 Co11 N11 . . 95.6(2) ?
O71 Co11 N11 . . 89.4(2) ?
O11 Co11 O63 . . 89.53(19) ?
O31 Co11 O63 . . 169.7(2) ?
O21 Co11 O63 . . 88.91(19) ?
O71 Co11 O63 . . 98.27(19) ?
N11 Co11 O63 . . 92.7(2) ?
O11 Co11 Co31 . . 43.82(14) ?
O31 Co11 Co31 . . 43.57(13) ?
O21 Co11 Co31 . . 87.70(14) ?
O71 Co11 Co31 . . 83.53(14) ?
N11 Co11 Co31 . . 133.98(17) ?
O63 Co11 Co31 . . 133.35(14) ?
O11 Co11 Co21 . . 43.56(14) ?
O31 Co11 Co21 . . 87.33(14) ?
O21 Co11 Co21 . . 43.65(13) ?
O71 Co11 Co21 . . 131.69(14) ?
N11 Co11 Co21 . . 138.92(17) ?
O63 Co11 Co21 . . 83.37(14) ?
Co31 Co11 Co21 . . 62.98(4) ?
O11 Co11 Co1 . . 84.01(14) ?
O31 Co11 Co1 . . 40.75(14) ?
O21 Co11 Co1 . . 40.63(13) ?
O71 Co11 Co1 . . 131.51(14) ?
N11 Co11 Co1 . . 96.27(16) ?
O63 Co11 Co1 . . 129.31(14) ?
Co31 Co11 Co1 . . 58.49(3) ?
Co21 Co11 Co1 . . 58.18(3) ?
C12 N11 C16 . . 117.6(6) ?
C12 N11 Co11 . . 120.4(5) ?
C16 N11 Co11 . . 121.8(5) ?
N11 C12 C13 . . 124.5(7) ?
N11 C12 H12 . . 117.700000 ?
C13 C12 H12 . . 117.700000 ?
C12 C13 C14 . . 117.5(7) ?
C12 C13 H13 . . 121.200000 ?
C14 C13 H13 . . 121.200000 ?
C15 C14 C13 . . 117.9(7) ?
C15 C14 C17 . . 120.7(8) ?
C13 C14 C17 . . 121.4(8) ?
C14 C15 C16 . . 120.3(7) ?
C14 C15 H15 . . 119.800000 ?
C16 C15 H15 . . 119.800000 ?
N11 C16 C15 . . 121.8(7) ?
N11 C16 H16 . . 119.100000 ?
C15 C16 H16 . . 119.100000 ?
O18 C17 O19 . . 124.6(8) ?
O18 C17 C14 . . 122.6(9) ?
O19 C17 C14 . . 112.5(8) ?
C17 O19 C20 . . 128.(2) ?
C17 O19 C220 . . 113.0(8) ?
O19 C20 C21 . . 103.(2) ?
O19 C20 H20A . . 111.100000 ?
C21 C20 H20A . . 111.100000 ?
O19 C20 H20B . . 111.100000 ?
C21 C20 H20B . . 111.100000 ?
H20A C20 H20B . . 109.100000 ?
C20 C21 H21A . . 109.500000 ?
C20 C21 H21B . . 109.500000 ?
H21A C21 H21B . . 109.500000 ?
C20 C21 H21C . . 109.500000 ?
H21A C21 H21C . . 109.500000 ?
H21B C21 H21C . . 109.500000 ?
O19 C220 C221 . . 101.2(11) ?
O19 C220 H22A . . 111.500000 ?
C221 C220 H22A . . 111.500000 ?
O19 C220 H22B . . 111.500000 ?
C221 C220 H22B . . 111.500000 ?
H22A C220 H22B . . 109.400000 ?
C220 C221 H22C . . 109.500000 ?
C220 C221 H22D . . 109.500000 ?
H22C C221 H22D . . 109.500000 ?
C220 C221 H22E . . 109.500000 ?
H22C C221 H22E . . 109.500000 ?
H22D C221 H22E . . 109.500000 ?
Co21 O21 Co1 . . 92.4(2) ?
Co21 O21 Co11 . . 92.43(19) ?
Co1 O21 Co11 . . 98.6(2) ?
O11 Co21 O21 . . 86.82(19) ?
O11 Co21 O1 . . 81.7(2) ?
O21 Co21 O1 . . 86.74(19) ?
O11 Co21 O61 . . 91.1(2) ?
O21 Co21 O61 . . 88.29(19) ?
O1 Co21 O61 . . 171.5(2) ?
O11 Co21 O53 . . 171.60(19) ?
O21 Co21 O53 . . 88.72(19) ?
O1 Co21 O53 . . 90.90(19) ?
O61 Co21 O53 . . 95.84(19) ?
O11 Co21 N21 . . 93.1(2) ?
O21 Co21 N21 . . 179.9(3) ?
O1 Co21 N21 . . 93.1(2) ?
O61 Co21 N21 . . 91.8(2) ?
O53 Co21 N21 . . 91.4(2) ?
O11 Co21 Co1 . . 88.19(13) ?
O21 Co21 Co1 . . 43.88(14) ?
O1 Co21 Co1 . . 43.54(13) ?
O61 Co21 Co1 . . 132.15(14) ?
O53 Co21 Co1 . . 83.67(13) ?
N21 Co21 Co1 . . 136.01(17) ?
O11 Co21 Co11 . . 43.48(13) ?
O21 Co21 Co11 . . 43.92(14) ?
O1 Co21 Co11 . . 87.62(14) ?
O61 Co21 Co11 . . 84.05(14) ?
O53 Co21 Co11 . . 132.63(14) ?
N21 Co21 Co11 . . 136.01(17) ?
Co1 Co21 Co11 . . 63.51(4) ?
O11 Co21 Co31 . . 41.00(14) ?
O21 Co21 Co31 . . 84.25(14) ?
O1 Co21 Co31 . . 40.79(14) ?
O61 Co21 Co31 . . 131.78(14) ?
O53 Co21 Co31 . . 131.39(14) ?
N21 Co21 Co31 . . 95.61(18) ?
Co1 Co21 Co31 . . 58.75(3) ?
Co11 Co21 Co31 . . 58.40(3) ?
C22 N21 C26 . . 117.8(6) ?
C22 N21 Co21 . . 119.9(5) ?
C26 N21 Co21 . . 121.9(5) ?
N21 C22 C23 . . 123.9(7) ?
N21 C22 H22 . . 118.000000 ?
C23 C22 H22 . . 118.000000 ?
C24 C23 C22 . . 117.8(7) ?
C24 C23 H23 . . 121.100000 ?
C22 C23 H23 . . 121.100000 ?
C25 C24 C23 . . 119.0(7) ?
C25 C24 C27 . . 118.7(7) ?
C23 C24 C27 . . 122.2(7) ?
C24 C25 C26 . . 118.8(7) ?
C24 C25 H25 . . 120.600000 ?
C26 C25 H25 . . 120.600000 ?
N21 C26 C25 . . 122.7(7) ?
N21 C26 H26 . . 118.700000 ?
C25 C26 H26 . . 118.700000 ?
O28 C27 O29 . . 125.2(8) ?
O28 C27 C24 . . 123.4(8) ?
O29 C27 C24 . . 111.5(8) ?
C27 O29 C230 . . 117.8(9) ?
C27 O29 C30 . . 108.(2) ?
O29 C30 C31 . . 117.(4) ?
O29 C30 H30A . . 108.000000 ?
C31 C30 H30A . . 108.000000 ?
O29 C30 H30B . . 108.000000 ?
C31 C30 H30B . . 108.000000 ?
H30A C30 H30B . . 107.200000 ?
C30 C31 H31A . . 109.500000 ?
C30 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
C30 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
O29 C230 C231 . . 104.0(11) ?
O29 C230 H23A . . 111.000000 ?
C231 C230 H23A . . 111.000000 ?
O29 C230 H23B . . 111.000000 ?
C231 C230 H23B . . 111.000000 ?
H23A C230 H23B . . 109.000000 ?
C230 C231 H23C . . 109.500000 ?
C230 C231 H23D . . 109.500000 ?
H23C C231 H23D . . 109.500000 ?
C230 C231 H23E . . 109.500000 ?
H23C C231 H23E . . 109.500000 ?
H23D C231 H23E . . 109.500000 ?
Co31 O31 Co11 . . 92.53(19) ?
Co31 O31 Co1 . . 92.9(2) ?
Co11 O31 Co1 . . 98.6(2) ?
O31 Co31 O1 . . 86.51(19) ?
O31 Co31 O11 . . 86.86(19) ?
O1 Co31 O11 . . 82.1(2) ?
O31 Co31 N31 . . 177.9(2) ?
O1 Co31 N31 . . 94.3(2) ?
O11 Co31 N31 . . 95.1(2) ?
O31 Co31 O43 . . 89.2(2) ?
O1 Co31 O43 . . 89.39(19) ?
O11 Co31 O43 . . 170.8(2) ?
N31 Co31 O43 . . 89.0(2) ?
O31 Co31 O73 . . 87.8(2) ?
O1 Co31 O73 . . 172.1(2) ?
O11 Co31 O73 . . 92.1(2) ?
N31 Co31 O73 . . 91.5(2) ?
O43 Co31 O73 . . 96.0(2) ?
O31 Co31 Co11 . . 43.90(14) ?
O1 Co31 Co11 . . 88.13(14) ?
O11 Co31 Co11 . . 43.62(13) ?
N31 Co31 Co11 . . 137.94(17) ?
O43 Co31 Co11 . . 133.06(14) ?
O73 Co31 Co11 . . 83.97(14) ?
O31 Co31 Co1 . . 43.78(14) ?
O1 Co31 Co1 . . 43.28(13) ?
O11 Co31 Co1 . . 87.79(14) ?
N31 Co31 Co1 . . 136.78(18) ?
O43 Co31 Co1 . . 83.58(14) ?
O73 Co31 Co1 . . 131.58(14) ?
Co11 Co31 Co1 . . 63.45(3) ?
O31 Co31 Co21 . . 84.10(14) ?
O1 Co31 Co21 . . 41.22(14) ?
O11 Co31 Co21 . . 40.89(14) ?
N31 Co31 Co21 . . 97.77(18) ?
O43 Co31 Co21 . . 130.37(14) ?
O73 Co31 Co21 . . 132.55(14) ?
Co11 Co31 Co21 . . 58.62(3) ?
Co1 Co31 Co21 . . 58.38(3) ?
C32 N31 C36 . . 117.2(6) ?
C32 N31 Co31 . . 123.4(5) ?
C36 N31 Co31 . . 119.3(5) ?
N31 C32 C33 . . 123.0(7) ?
N31 C32 H32 . . 118.500000 ?
C33 C32 H32 . . 118.500000 ?
C32 C33 C34 . . 120.0(7) ?
C32 C33 H33 . . 120.000000 ?
C34 C33 H33 . . 120.000000 ?
C35 C34 C33 . . 117.7(7) ?
C35 C34 C37 . . 118.9(7) ?
C33 C34 C37 . . 123.3(7) ?
C34 C35 C36 . . 119.7(7) ?
C34 C35 H35 . . 120.200000 ?
C36 C35 H35 . . 120.200000 ?
N31 C36 C35 . . 122.2(7) ?
N31 C36 H36 . . 118.900000 ?
C35 C36 H36 . . 118.900000 ?
O38 C37 O39 . . 126.3(8) ?
O38 C37 C34 . . 122.5(8) ?
O39 C37 C34 . . 111.2(7) ?
C37 O39 C40 . . 115.8(7) ?
O39 C40 C41 . . 105.3(8) ?
O39 C40 H40A . . 110.700000 ?
C41 C40 H40A . . 110.700000 ?
O39 C40 H40B . . 110.700000 ?
C41 C40 H40B . . 110.700000 ?
H40A C40 H40B . . 108.800000 ?
C40 C41 H41A . . 109.500000 ?
C40 C41 H41B . . 109.500000 ?
H41A C41 H41B . . 109.500000 ?
C40 C41 H41C . . 109.500000 ?
H41A C41 H41C . . 109.500000 ?
H41B C41 H41C . . 109.500000 ?
C42 O41 Co1 . . 121.7(4) ?
O43 C42 O41 . . 127.2(7) ?
O43 C42 C44 . . 115.9(6) ?
O41 C42 C44 . . 116.8(6) ?
C42 O43 Co31 . . 123.1(5) ?
C45 C44 C49 . . 118.0(7) ?
C45 C44 C42 . . 120.9(7) ?
C49 C44 C42 . . 120.9(7) ?
C44 C45 C46 . . 121.3(8) ?
C44 C45 H45 . . 119.300000 ?
C46 C45 H45 . . 119.300000 ?
C45 C46 C47 . . 119.3(8) ?
C45 C46 H46 . . 120.300000 ?
C47 C46 H46 . . 120.300000 ?
C48 C47 C46 . . 119.5(8) ?
C48 C47 H47 . . 120.300000 ?
C46 C47 H47 . . 120.300000 ?
C47 C48 C49 . . 120.3(8) ?
C47 C48 H48 . . 119.800000 ?
C49 C48 H48 . . 119.800000 ?
C48 C49 C44 . . 121.5(8) ?
C48 C49 H49 . . 119.300000 ?
C44 C49 H49 . . 119.300000 ?
C52 O51 Co1 . . 122.7(4) ?
O51 C52 O53 . . 127.9(7) ?
O51 C52 C54 . . 116.4(6) ?
O53 C52 C54 . . 115.7(6) ?
C52 O53 Co21 . . 121.6(4) ?
C59 C54 C55 . . 119.2(7) ?
C59 C54 C52 . . 121.2(7) ?
C55 C54 C52 . . 119.6(7) ?
C54 C55 C56 . . 119.8(8) ?
C54 C55 H55 . . 120.100000 ?
C56 C55 H55 . . 120.100000 ?
C57 C56 C55 . . 120.3(9) ?
C57 C56 H56 . . 119.900000 ?
C55 C56 H56 . . 119.900000 ?
C56 C57 C58 . . 119.4(8) ?
C56 C57 H57 . . 120.300000 ?
C58 C57 H57 . . 120.300000 ?
C59 C58 C57 . . 118.6(8) ?
C59 C58 H58 . . 120.700000 ?
C57 C58 H58 . . 120.700000 ?
C54 C59 C58 . . 122.7(8) ?
C54 C59 H59 . . 118.600000 ?
C58 C59 H59 . . 118.600000 ?
C62 O61 Co21 . . 122.0(4) ?
O61 C62 O63 . . 128.4(7) ?
O61 C62 C64 . . 115.2(6) ?
O63 C62 C64 . . 116.3(6) ?
C62 O63 Co11 . . 121.7(4) ?
C65 C64 C69 . . 118.9(7) ?
C65 C64 C62 . . 121.2(7) ?
C69 C64 C62 . . 119.4(7) ?
C64 C65 C66 . . 121.5(8) ?
C64 C65 H65 . . 119.300000 ?
C66 C65 H65 . . 119.300000 ?
C67 C66 C65 . . 119.9(9) ?
C67 C66 H66 . . 120.100000 ?
C65 C66 H66 . . 120.100000 ?
C68 C67 C66 . . 120.2(8) ?
C68 C67 H67 . . 119.900000 ?
C66 C67 H67 . . 119.900000 ?
C67 C68 C69 . . 120.0(9) ?
C67 C68 H68 . . 120.000000 ?
C69 C68 H68 . . 120.000000 ?
C64 C69 C68 . . 119.5(8) ?
C64 C69 H69 . . 120.200000 ?
C68 C69 H69 . . 120.200000 ?
C72 O71 Co11 . . 122.5(5) ?
O73 C72 O71 . . 127.1(7) ?
O73 C72 C74 . . 116.9(7) ?
O71 C72 C74 . . 116.0(7) ?
C72 O73 Co31 . . 122.0(5) ?
C75 C74 C79 . . 118.7(8) ?
C75 C74 C72 . . 120.8(8) ?
C79 C74 C72 . . 120.5(7) ?
C76 C75 C74 . . 120.4(9) ?
C76 C75 H75 . . 119.800000 ?
C74 C75 H75 . . 119.800000 ?
C75 C76 C77 . . 121.3(10) ?
C75 C76 H76 . . 119.400000 ?
C77 C76 H76 . . 119.400000 ?
C78 C77 C76 . . 118.3(10) ?
C78 C77 H77 . . 120.800000 ?
C76 C77 H77 . . 120.800000 ?
C79 C78 C77 . . 121.4(10) ?
C79 C78 H78 . . 119.300000 ?
C77 C78 H78 . . 119.300000 ?
C78 C79 C74 . . 119.9(9) ?
C78 C79 H79 . . 120.000000 ?
C74 C79 H79 . . 120.000000 ?
Co41 O101 Co61 . . 92.2(2) ?
Co41 O101 Co71 . . 92.5(2) ?
Co61 O101 Co71 . . 98.5(2) ?
O121 Co41 O131 . . 81.4(2) ?
O121 Co41 O101 . . 87.0(2) ?
O131 Co41 O101 . . 86.6(2) ?
O121 Co41 N101 . . 92.7(2) ?
O131 Co41 N101 . . 91.7(2) ?
O101 Co41 N101 . . 178.2(2) ?
O121 Co41 O141 . . 171.4(2) ?
O131 Co41 O141 . . 90.88(19) ?
O101 Co41 O141 . . 88.85(19) ?
N101 Co41 O141 . . 91.2(2) ?
O121 Co41 O151 . . 91.0(2) ?
O131 Co41 O151 . . 171.4(2) ?
O101 Co41 O151 . . 89.0(2) ?
N101 Co41 O151 . . 92.7(2) ?
O141 Co41 O151 . . 96.41(19) ?
O121 Co41 Co61 . . 43.60(14) ?
O131 Co41 Co61 . . 87.82(14) ?
O101 Co41 Co61 . . 44.05(14) ?
N101 Co41 Co61 . . 135.86(17) ?
O141 Co41 Co61 . . 132.89(14) ?
O151 Co41 Co61 . . 83.89(15) ?
O121 Co41 Co71 . . 87.59(16) ?
O131 Co41 Co71 . . 43.20(14) ?
O101 Co41 Co71 . . 43.94(14) ?
N101 Co41 Co71 . . 134.31(17) ?
O141 Co41 Co71 . . 84.20(14) ?
O151 Co41 Co71 . . 132.99(15) ?
Co61 Co41 Co71 . . 63.53(4) ?
O121 Co41 Co51 . . 40.56(15) ?
O131 Co41 Co51 . . 40.86(13) ?
O101 Co41 Co51 . . 84.39(14) ?
N101 Co41 Co51 . . 94.22(17) ?
O141 Co41 Co51 . . 131.49(13) ?
O151 Co41 Co51 . . 131.29(15) ?
Co61 Co41 Co51 . . 58.68(4) ?
Co71 Co41 Co51 . . 58.48(4) ?
C102 N101 C106 . . 117.7(6) ?
C102 N101 Co41 . . 121.0(5) ?
C106 N101 Co41 . . 120.6(5) ?
N101 C102 C103 . . 122.7(7) ?
N101 C102 H102 . . 118.600000 ?
C103 C102 H102 . . 118.600000 ?
C104 C103 C102 . . 119.2(7) ?
C104 C103 H103 . . 120.400000 ?
C102 C103 H103 . . 120.400000 ?
C103 C104 C105 . . 119.3(7) ?
C103 C104 C107 . . 122.0(7) ?
C105 C104 C107 . . 118.3(7) ?
C104 C105 C106 . . 118.2(7) ?
C104 C105 H105 . . 120.900000 ?
C106 C105 H105 . . 120.900000 ?
N101 C106 C105 . . 122.7(7) ?
N101 C106 H106 . . 118.600000 ?
C105 C106 H106 . . 118.600000 ?
O108 C107 O109 . . 125.1(8) ?
O108 C107 C104 . . 123.9(8) ?
O109 C107 C104 . . 111.0(7) ?
C107 O109 C110 . . 117.0(7) ?
C111 C110 O109 . . 108.1(7) ?
C111 C110 H11D . . 110.100000 ?
O109 C110 H11D . . 110.100000 ?
C111 C110 H11E . . 110.100000 ?
O109 C110 H11E . . 110.100000 ?
H11D C110 H11E . . 108.400000 ?
C110 C111 H11F . . 109.500000 ?
C110 C111 H11G . . 109.500000 ?
H11F C111 H11G . . 109.500000 ?
C110 C111 H11H . . 109.500000 ?
H11F C111 H11H . . 109.500000 ?
H11G C111 H11H . . 109.500000 ?
Co51 O111 Co71 . . 92.3(2) ?
Co51 O111 Co61 . . 92.4(2) ?
Co71 O111 Co61 . . 98.3(2) ?
O121 Co51 O131 . . 81.2(2) ?
O121 Co51 O111 . . 86.6(2) ?
O131 Co51 O111 . . 86.5(2) ?
O121 Co51 N111 . . 95.6(2) ?
O131 Co51 N111 . . 95.4(2) ?
O111 Co51 N111 . . 177.3(2) ?
O121 Co51 O171 . . 171.5(2) ?
O131 Co51 O171 . . 91.4(2) ?
O111 Co51 O171 . . 88.8(2) ?
N111 Co51 O171 . . 89.2(2) ?
O121 Co51 O163 . . 89.8(2) ?
O131 Co51 O163 . . 170.0(2) ?
O111 Co51 O163 . . 88.5(2) ?
N111 Co51 O163 . . 89.8(2) ?
O171 Co51 O163 . . 97.3(2) ?
O121 Co51 Co71 . . 87.57(15) ?
O131 Co51 Co71 . . 43.20(14) ?
O111 Co51 Co71 . . 43.98(14) ?
N111 Co51 Co71 . . 137.61(17) ?
O171 Co51 Co71 . . 84.14(14) ?
O163 Co51 Co71 . . 132.51(15) ?
O121 Co51 Co61 . . 43.29(15) ?
O131 Co51 Co61 . . 87.30(14) ?
O111 Co51 Co61 . . 43.89(15) ?
N111 Co51 Co61 . . 138.02(18) ?
O171 Co51 Co61 . . 132.67(15) ?
O163 Co51 Co61 . . 83.08(14) ?
Co71 Co51 Co61 . . 63.35(4) ?
O121 Co51 Co41 . . 40.56(14) ?
O131 Co51 Co41 . . 40.71(14) ?
O111 Co51 Co41 . . 84.11(15) ?
N111 Co51 Co41 . . 98.62(18) ?
O171 Co51 Co41 . . 131.77(14) ?
O163 Co51 Co41 . . 130.00(15) ?
Co71 Co51 Co41 . . 58.46(3) ?
Co61 Co51 Co41 . . 58.21(4) ?
C116 N111 C112 . . 116.8(6) ?
C116 N111 Co51 . . 120.7(5) ?
C112 N111 Co51 . . 122.1(5) ?
N111 C112 C113 . . 122.6(7) ?
N111 C112 H112 . . 118.700000 ?
C113 C112 H112 . . 118.700000 ?
C112 C113 C114 . . 119.5(7) ?
C112 C113 H113 . . 120.200000 ?
C114 C113 H113 . . 120.200000 ?
C115 C114 C113 . . 118.7(7) ?
C115 C114 C117 . . 118.7(7) ?
C113 C114 C117 . . 122.5(7) ?
C114 C115 C116 . . 119.3(7) ?
C114 C115 H115 . . 120.300000 ?
C116 C115 H115 . . 120.300000 ?
N111 C116 C115 . . 122.9(7) ?
N111 C116 H116 . . 118.600000 ?
C115 C116 H116 . . 118.600000 ?
O118 C117 O119 . . 126.6(8) ?
O118 C117 C114 . . 123.0(7) ?
O119 C117 C114 . . 110.4(7) ?
C117 O119 C120 . . 114.1(7) ?
O119 C120 C121 . . 108.2(7) ?
O119 C120 H12A . . 110.100000 ?
C121 C120 H12A . . 110.100000 ?
O119 C120 H12B . . 110.100000 ?
C121 C120 H12B . . 110.100000 ?
H12A C120 H12B . . 108.400000 ?
C120 C121 H12C . . 109.500000 ?
C120 C121 H12D . . 109.500000 ?
H12C C121 H12D . . 109.500000 ?
C120 C121 H12E . . 109.500000 ?
H12C C121 H12E . . 109.500000 ?
H12D C121 H12E . . 109.500000 ?
Co61 O121 Co41 . . 92.8(2) ?
Co61 O121 Co51 . . 93.4(2) ?
Co41 O121 Co51 . . 98.9(2) ?
O121 Co61 O101 . . 86.7(2) ?
O121 Co61 O111 . . 86.4(2) ?
O101 Co61 O111 . . 81.6(2) ?
O121 Co61 O153 . . 88.5(2) ?
O101 Co61 O153 . . 91.3(2) ?
O111 Co61 O153 . . 171.5(2) ?
O121 Co61 O161 . . 88.1(2) ?
O101 Co61 O161 . . 172.2(2) ?
O111 Co61 O161 . . 92.3(2) ?
O153 Co61 O161 . . 94.4(2) ?
O121 Co61 N121 . . 178.6(3) ?
O101 Co61 N121 . . 92.3(2) ?
O111 Co61 N121 . . 94.4(2) ?
O153 Co61 N121 . . 90.5(2) ?
O161 Co61 N121 . . 93.0(2) ?
O121 Co61 Co41 . . 43.61(14) ?
O101 Co61 Co41 . . 43.77(15) ?
O111 Co61 Co41 . . 87.85(14) ?
O153 Co61 Co41 . . 83.75(16) ?
O161 Co61 Co41 . . 131.60(16) ?
N121 Co61 Co41 . . 135.27(18) ?
O121 Co61 Co51 . . 43.31(15) ?
O101 Co61 Co51 . . 87.70(14) ?
O111 Co61 Co51 . . 43.67(14) ?
O153 Co61 Co51 . . 131.80(16) ?
O161 Co61 Co51 . . 84.50(15) ?
N121 Co61 Co51 . . 137.6(2) ?
Co41 Co61 Co51 . . 63.11(4) ?
O121 Co61 Co71 . . 83.53(14) ?
O101 Co61 Co71 . . 40.81(14) ?
O111 Co61 Co71 . . 40.86(14) ?
O153 Co61 Co71 . . 131.67(16) ?
O161 Co61 Co71 . . 132.67(16) ?
N121 Co61 Co71 . . 96.35(18) ?
Co41 Co61 Co71 . . 58.38(3) ?
Co51 Co61 Co71 . . 58.25(3) ?
C126 N121 C122 . . 119.0(7) ?
C126 N121 Co61 . . 121.0(5) ?
C122 N121 Co61 . . 119.7(6) ?
N121 C122 C123 . . 123.1(8) ?
N121 C122 H122 . . 118.400000 ?
C123 C122 H122 . . 118.400000 ?
C124 C123 C122 . . 118.1(8) ?
C124 C123 H123 . . 120.900000 ?
C122 C123 H123 . . 120.900000 ?
C123 C124 C125 . . 119.7(8) ?
C123 C124 C127 . . 122.0(9) ?
C125 C124 C127 . . 118.3(9) ?
C124 C125 C126 . . 118.3(9) ?
C124 C125 H125 . . 120.800000 ?
C126 C125 H125 . . 120.800000 ?
N121 C126 C125 . . 121.6(8) ?
N121 C126 H126 . . 119.200000 ?
C125 C126 H126 . . 119.200000 ?
O128 C127 O129 . . 127.1(10) ?
O128 C127 C124 . . 122.9(10) ?
O129 C127 C124 . . 110.0(9) ?
C127 O129 C130 . . 117.0(8) ?
C131 C130 O129 . . 106.7(8) ?
C131 C130 H13A . . 110.400000 ?
O129 C130 H13A . . 110.400000 ?
C131 C130 H13B . . 110.400000 ?
O129 C130 H13B . . 110.400000 ?
H13A C130 H13B . . 108.600000 ?
C130 C131 H13C . . 109.500000 ?
C130 C131 H13D . . 109.500000 ?
H13C C131 H13D . . 109.500000 ?
C130 C131 H13E . . 109.500000 ?
H13C C131 H13E . . 109.500000 ?
H13D C131 H13E . . 109.500000 ?
Co71 O131 Co41 . . 93.3(2) ?
Co71 O131 Co51 . . 93.1(2) ?
Co41 O131 Co51 . . 98.4(2) ?
O131 Co71 O101 . . 86.5(2) ?
O131 Co71 O111 . . 86.8(2) ?
O101 Co71 O111 . . 81.5(2) ?
O131 Co71 O173 . . 87.5(2) ?
O101 Co71 O173 . . 171.3(2) ?
O111 Co71 O173 . . 91.9(2) ?
O131 Co71 O143 . . 89.63(19) ?
O101 Co71 O143 . . 89.51(19) ?
O111 Co71 O143 . . 170.5(2) ?
O173 Co71 O143 . . 96.71(19) ?
O131 Co71 N131 . . 176.9(2) ?
O101 Co71 N131 . . 96.5(2) ?
O111 Co71 N131 . . 93.0(2) ?
O173 Co71 N131 . . 89.4(2) ?
O143 Co71 N131 . . 91.0(2) ?
O131 Co71 Co41 . . 43.51(14) ?
O101 Co71 Co41 . . 43.59(14) ?
O111 Co71 Co41 . . 87.60(15) ?
O173 Co71 Co41 . . 130.98(15) ?
O143 Co71 Co41 . . 83.78(14) ?
N131 Co71 Co41 . . 139.60(18) ?
O131 Co71 Co51 . . 43.68(14) ?
O101 Co71 Co51 . . 87.79(14) ?
O111 Co71 Co51 . . 43.77(14) ?
O173 Co71 Co51 . . 83.56(14) ?
O143 Co71 Co51 . . 133.31(14) ?
N131 Co71 Co51 . . 135.58(18) ?
Co41 Co71 Co51 . . 63.06(4) ?
O131 Co71 Co61 . . 83.70(14) ?
O101 Co71 Co61 . . 40.74(14) ?
O111 Co71 Co61 . . 40.88(15) ?
O173 Co71 Co61 . . 132.20(14) ?
O143 Co71 Co61 . . 129.98(14) ?
N131 Co71 Co61 . . 98.20(17) ?
Co41 Co71 Co61 . . 58.09(4) ?
Co51 Co71 Co61 . . 58.41(3) ?
C136 N131 C132 . . 118.4(7) ?
C136 N131 Co71 . . 120.0(5) ?
C132 N131 Co71 . . 121.5(5) ?
N131 C132 C133 . . 122.6(8) ?
N131 C132 H132 . . 118.700000 ?
C133 C132 H132 . . 118.700000 ?
C134 C133 C132 . . 119.2(8) ?
C134 C133 H133 . . 120.400000 ?
C132 C133 H133 . . 120.400000 ?
C133 C134 C135 . . 119.0(8) ?
C133 C134 C137 . . 120.8(8) ?
C135 C134 C137 . . 120.1(8) ?
C134 C135 C136 . . 119.1(8) ?
C134 C135 H135 . . 120.400000 ?
C136 C135 H135 . . 120.400000 ?
N131 C136 C135 . . 121.6(7) ?
N131 C136 H136 . . 119.200000 ?
C135 C136 H136 . . 119.200000 ?
O138 C137 O139 . . 124.6(9) ?
O138 C137 C134 . . 123.0(10) ?
O139 C137 C134 . . 112.4(9) ?
C137 O139 C340 . . 114.3(11) ?
C137 O139 C140 . . 119.(2) ?
O139 C140 C141 . . 103.(3) ?
O139 C140 H14A . . 111.100000 ?
C141 C140 H14A . . 111.100000 ?
O139 C140 H14B . . 111.100000 ?
C141 C140 H14B . . 111.100000 ?
H14A C140 H14B . . 109.100000 ?
C140 C141 H14C . . 109.500000 ?
C140 C141 H14D . . 109.500000 ?
H14C C141 H14D . . 109.500000 ?
C140 C141 H14E . . 109.500000 ?
H14C C141 H14E . . 109.500000 ?
H14D C141 H14E . . 109.500000 ?
O139 C340 C341 . . 105.6(15) ?
O139 C340 H34A . . 110.600000 ?
C341 C340 H34A . . 110.600000 ?
O139 C340 H34B . . 110.600000 ?
C341 C340 H34B . . 110.600000 ?
H34A C340 H34B . . 108.700000 ?
C340 C341 H34C . . 109.500000 ?
C340 C341 H34D . . 109.500000 ?
H34C C341 H34D . . 109.500000 ?
C340 C341 H34E . . 109.500000 ?
H34C C341 H34E . . 109.500000 ?
H34D C341 H34E . . 109.500000 ?
C142 O141 Co41 . . 121.2(4) ?
O143 C142 O141 . . 128.2(7) ?
O143 C142 C144 . . 117.4(6) ?
O141 C142 C144 . . 114.4(6) ?
C142 O143 Co71 . . 122.5(4) ?
C149 C144 C145 . . 118.8(7) ?
C149 C144 C142 . . 119.3(7) ?
C145 C144 C142 . . 121.9(7) ?
C144 C145 C146 . . 120.5(8) ?
C144 C145 H145 . . 119.800000 ?
C146 C145 H145 . . 119.800000 ?
C147 C146 C145 . . 119.9(8) ?
C147 C146 H146 . . 120.100000 ?
C145 C146 H146 . . 120.100000 ?
C146 C147 C148 . . 121.2(8) ?
C146 C147 H147 . . 119.400000 ?
C148 C147 H147 . . 119.400000 ?
C147 C148 C149 . . 117.5(8) ?
C147 C148 H148 . . 121.200000 ?
C149 C148 H148 . . 121.200000 ?
C144 C149 C148 . . 122.1(8) ?
C144 C149 H149 . . 118.900000 ?
C148 C149 H149 . . 118.900000 ?
C152 O151 Co41 . . 122.2(5) ?
O151 C152 O153 . . 127.0(7) ?
O151 C152 C154 . . 117.5(8) ?
O153 C152 C154 . . 115.5(7) ?
C152 O153 Co61 . . 122.8(5) ?
C155 C154 C159 . . 120.1(9) ?
C155 C154 C152 . . 119.0(8) ?
C159 C154 C152 . . 120.7(9) ?
C154 C155 C156 . . 120.8(10) ?
C154 C155 H155 . . 119.600000 ?
C156 C155 H155 . . 119.600000 ?
C157 C156 C155 . . 118.8(12) ?
C157 C156 H156 . . 120.600000 ?
C155 C156 H156 . . 120.600000 ?
C156 C157 C158 . . 120.8(12) ?
C156 C157 H157 . . 119.600000 ?
C158 C157 H157 . . 119.600000 ?
C157 C158 C159 . . 119.3(11) ?
C157 C158 H158 . . 120.300000 ?
C159 C158 H158 . . 120.300000 ?
C154 C159 C158 . . 120.1(11) ?
C154 C159 H159 . . 120.000000 ?
C158 C159 H159 . . 120.000000 ?
C162 O161 Co61 . . 120.5(5) ?
O163 C162 O161 . . 128.9(7) ?
O163 C162 C164 . . 116.3(7) ?
O161 C162 C164 . . 114.8(6) ?
C162 O163 Co51 . . 120.5(5) ?
C165 C164 C169 . . 118.0(7) ?
C165 C164 C162 . . 121.2(7) ?
C169 C164 C162 . . 120.8(7) ?
C164 C165 C166 . . 121.9(8) ?
C164 C165 H165 . . 119.100000 ?
C166 C165 H165 . . 119.100000 ?
C167 C166 C165 . . 120.4(8) ?
C167 C166 H166 . . 119.800000 ?
C165 C166 H166 . . 119.800000 ?
C166 C167 C168 . . 119.1(8) ?
C166 C167 H167 . . 120.500000 ?
C168 C167 H167 . . 120.500000 ?
C167 C168 C169 . . 121.1(9) ?
C167 C168 H168 . . 119.400000 ?
C169 C168 H168 . . 119.400000 ?
C168 C169 C164 . . 119.5(8) ?
C168 C169 H169 . . 120.200000 ?
C164 C169 H169 . . 120.200000 ?
C172 O171 Co51 . . 121.1(5) ?
O173 C172 O171 . . 127.7(7) ?
O173 C172 C174 . . 115.9(6) ?
O171 C172 C174 . . 116.4(7) ?
C172 O173 Co71 . . 122.9(5) ?
C179 C174 C175 . . 119.9(8) ?
C179 C174 C172 . . 119.2(7) ?
C175 C174 C172 . . 120.9(7) ?
C176 C175 C174 . . 119.1(9) ?
C176 C175 H175 . . 120.500000 ?
C174 C175 H175 . . 120.500000 ?
C175 C176 C177 . . 120.7(9) ?
C175 C176 H176 . . 119.600000 ?
C177 C176 H176 . . 119.600000 ?
C178 C177 C176 . . 118.9(9) ?
C178 C177 H177 . . 120.600000 ?
C176 C177 H177 . . 120.600000 ?
C179 C178 C177 . . 121.5(9) ?
C179 C178 H178 . . 119.300000 ?
C177 C178 H178 . . 119.300000 ?
C178 C179 C174 . . 119.9(8) ?
C178 C179 H179 . . 120.100000 ?
C174 C179 H179 . . 120.100000 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co31 O1 Co1 O21 . . . . 89.3(2) ?
Co21 O1 Co1 O21 . . . . -8.8(2) ?
Co31 O1 Co1 O31 . . . . 7.9(2) ?
Co21 O1 Co1 O31 . . . . -90.3(2) ?
Co31 O1 Co1 O51 . . . . -178.7(2) ?
Co21 O1 Co1 O51 . . . . 83.1(2) ?
Co31 O1 Co1 O41 . . . . -83.6(2) ?
Co21 O1 Co1 O41 . . . . 178.3(2) ?
Co31 O1 Co1 Co21 . . . . 98.2(2) ?
Co21 O1 Co1 Co31 . . . . -98.2(2) ?
Co31 O1 Co1 Co11 . . . . 48.59(14) ?
Co21 O1 Co1 Co11 . . . . -49.57(14) ?
C6 N1 C2 C3 . . . . -0.2(11) ?
Co1 N1 C2 C3 . . . . -177.7(6) ?
N1 C2 C3 C4 . . . . 1.8(11) ?
C2 C3 C4 C5 . . . . -1.8(11) ?
C2 C3 C4 C7 . . . . 179.4(7) ?
C3 C4 C5 C6 . . . . 0.5(10) ?
C7 C4 C5 C6 . . . . 179.3(6) ?
C2 N1 C6 C5 . . . . -1.2(10) ?
Co1 N1 C6 C5 . . . . 176.2(5) ?
C4 C5 C6 N1 . . . . 1.1(11) ?
C3 C4 C7 O8 . . . . 171.5(7) ?
C5 C4 C7 O8 . . . . -7.2(11) ?
C3 C4 C7 O9 . . . . -6.0(10) ?
C5 C4 C7 O9 . . . . 175.3(6) ?
O8 C7 O9 C10 . . . . 1.2(11) ?
C4 C7 O9 C10 . . . . 178.5(6) ?
C7 O9 C10 C11 . . . . 160.9(6) ?
Co21 O11 Co11 O31 . . . . 89.6(2) ?
Co31 O11 Co11 O31 . . . . -8.7(2) ?
Co21 O11 Co11 O21 . . . . 8.08(19) ?
Co31 O11 Co11 O21 . . . . -90.2(2) ?
Co21 O11 Co11 O71 . . . . -179.2(2) ?
Co31 O11 Co11 O71 . . . . 82.6(2) ?
Co21 O11 Co11 O63 . . . . -80.86(19) ?
Co31 O11 Co11 O63 . . . . -179.1(2) ?
Co21 O11 Co11 Co31 . . . . 98.3(2) ?
Co31 O11 Co11 Co21 . . . . -98.3(2) ?
Co21 O11 Co11 Co1 . . . . 48.77(14) ?
Co31 O11 Co11 Co1 . . . . -49.49(14) ?
C16 N11 C12 C13 . . . . 4.8(11) ?
Co11 N11 C12 C13 . . . . -170.7(6) ?
N11 C12 C13 C14 . . . . -1.4(11) ?
C12 C13 C14 C15 . . . . -3.8(11) ?
C12 C13 C14 C17 . . . . 173.4(7) ?
C13 C14 C15 C16 . . . . 5.5(11) ?
C17 C14 C15 C16 . . . . -171.7(7) ?
C12 N11 C16 C15 . . . . -2.9(10) ?
Co11 N11 C16 C15 . . . . 172.5(5) ?
C14 C15 C16 N11 . . . . -2.2(11) ?
C15 C14 C17 O18 . . . . -8.2(14) ?
C13 C14 C17 O18 . . . . 174.7(9) ?
C15 C14 C17 O19 . . . . 166.6(7) ?
C13 C14 C17 O19 . . . . -10.5(12) ?
O18 C17 O19 C20 . . . . -22.(2) ?
C14 C17 O19 C20 . . . . 163.7(19) ?
O18 C17 O19 C220 . . . . 6.9(16) ?
C14 C17 O19 C220 . . . . -167.9(11) ?
C17 O19 C20 C21 . . . . 115.(4) ?
C17 O19 C220 C221 . . . . 179.4(17) ?
O1 Co1 O21 Co21 . . . . 8.9(2) ?
O31 Co1 O21 Co21 . . . . 95.3(2) ?
O51 Co1 O21 Co21 . . . . -78.90(19) ?
N1 Co1 O21 Co21 . . . . -167.6(2) ?
Co31 Co1 O21 Co21 . . . . 52.19(14) ?
Co11 Co1 O21 Co21 . . . . 92.8(2) ?
O1 Co1 O21 Co11 . . . . -84.0(2) ?
O31 Co1 O21 Co11 . . . . 2.48(19) ?
O51 Co1 O21 Co11 . . . . -171.7(2) ?
N1 Co1 O21 Co11 . . . . 99.6(2) ?
Co21 Co1 O21 Co11 . . . . -92.8(2) ?
Co31 Co1 O21 Co11 . . . . -40.63(15) ?
O11 Co11 O21 Co21 . . . . -8.06(19) ?
O31 Co11 O21 Co21 . . . . -95.3(2) ?
N11 Co11 O21 Co21 . . . . 174.1(2) ?
O63 Co11 O21 Co21 . . . . 81.53(19) ?
Co31 Co11 O21 Co21 . . . . -51.93(14) ?
Co1 Co11 O21 Co21 . . . . -92.8(2) ?
O11 Co11 O21 Co1 . . . . 84.7(2) ?
O31 Co11 O21 Co1 . . . . -2.48(19) ?
N11 Co11 O21 Co1 . . . . -93.1(2) ?
O63 Co11 O21 Co1 . . . . 174.3(2) ?
Co31 Co11 O21 Co1 . . . . 40.85(15) ?
Co21 Co11 O21 Co1 . . . . 92.8(2) ?
Co11 O11 Co21 O21 . . . . -8.12(19) ?
Co31 O11 Co21 O21 . . . . 84.9(2) ?
Co11 O11 Co21 O1 . . . . -95.3(2) ?
Co31 O11 Co21 O1 . . . . -2.27(19) ?
Co11 O11 Co21 O61 . . . . 80.11(19) ?
Co31 O11 Co21 O61 . . . . 173.1(2) ?
Co11 O11 Co21 N21 . . . . 172.0(2) ?
Co31 O11 Co21 N21 . . . . -95.0(2) ?
Co11 O11 Co21 Co1 . . . . -52.02(14) ?
Co31 O11 Co21 Co1 . . . . 40.99(15) ?
Co31 O11 Co21 Co11 . . . . 93.0(2) ?
Co11 O11 Co21 Co31 . . . . -93.0(2) ?
Co1 O21 Co21 O11 . . . . -90.7(2) ?
Co11 O21 Co21 O11 . . . . 8.05(19) ?
Co1 O21 Co21 O1 . . . . -8.79(19) ?
Co11 O21 Co21 O1 . . . . 90.0(2) ?
Co1 O21 Co21 O61 . . . . 178.1(2) ?
Co11 O21 Co21 O61 . . . . -83.2(2) ?
Co1 O21 Co21 O53 . . . . 82.2(2) ?
Co11 O21 Co21 O53 . . . . -179.1(2) ?
Co11 O21 Co21 Co1 . . . . 98.7(2) ?
Co1 O21 Co21 Co11 . . . . -98.7(2) ?
Co1 O21 Co21 Co31 . . . . -49.64(14) ?
Co11 O21 Co21 Co31 . . . . 49.10(14) ?
Co31 O1 Co21 O11 . . . . 2.28(19) ?
Co1 O1 Co21 O11 . . . . 96.1(2) ?
Co31 O1 Co21 O21 . . . . -85.0(2) ?
Co1 O1 Co21 O21 . . . . 8.8(2) ?
Co31 O1 Co21 O53 . . . . -173.6(2) ?
Co1 O1 Co21 O53 . . . . -79.8(2) ?
Co31 O1 Co21 N21 . . . . 95.0(2) ?
Co1 O1 Co21 N21 . . . . -171.2(2) ?
Co31 O1 Co21 Co1 . . . . -93.8(2) ?
Co31 O1 Co21 Co11 . . . . -41.01(15) ?
Co1 O1 Co21 Co11 . . . . 52.81(14) ?
Co1 O1 Co21 Co31 . . . . 93.8(2) ?
C26 N21 C22 C23 . . . . -0.5(12) ?
Co21 N21 C22 C23 . . . . 172.8(6) ?
N21 C22 C23 C24 . . . . -1.5(13) ?
C22 C23 C24 C25 . . . . 1.3(13) ?
C22 C23 C24 C27 . . . . -174.3(8) ?
C23 C24 C25 C26 . . . . 0.6(13) ?
C27 C24 C25 C26 . . . . 176.4(8) ?
C22 N21 C26 C25 . . . . 2.6(12) ?
Co21 N21 C26 C25 . . . . -170.5(6) ?
C24 C25 C26 N21 . . . . -2.7(13) ?
C25 C24 C27 O28 . . . . -17.0(14) ?
C23 C24 C27 O28 . . . . 158.6(9) ?
C25 C24 C27 O29 . . . . 162.7(8) ?
C23 C24 C27 O29 . . . . -21.7(12) ?
O28 C27 O29 C230 . . . . 0.7(15) ?
C24 C27 O29 C230 . . . . -179.0(9) ?
O28 C27 O29 C30 . . . . -24.(4) ?
C24 C27 O29 C30 . . . . 156.(3) ?
C27 O29 C30 C31 . . . . -154.(6) ?
C27 O29 C230 C231 . . . . -87.0(16) ?
O11 Co11 O31 Co31 . . . . 8.7(2) ?
O21 Co11 O31 Co31 . . . . 95.8(2) ?
O71 Co11 O31 Co31 . . . . -79.3(2) ?
N11 Co11 O31 Co31 . . . . -168.7(2) ?
O63 Co11 O31 Co31 . . . . 77.5(11) ?
Co21 Co11 O31 Co31 . . . . 52.35(15) ?
Co1 Co11 O31 Co31 . . . . 93.3(2) ?
O11 Co11 O31 Co1 . . . . -84.6(2) ?
O21 Co11 O31 Co1 . . . . 2.48(19) ?
O71 Co11 O31 Co1 . . . . -172.7(2) ?
N11 Co11 O31 Co1 . . . . 97.9(2) ?
O63 Co11 O31 Co1 . . . . -15.8(12) ?
Co31 Co11 O31 Co1 . . . . -93.3(2) ?
Co21 Co11 O31 Co1 . . . . -41.00(15) ?
O1 Co1 O31 Co31 . . . . -7.9(2) ?
O21 Co1 O31 Co31 . . . . -95.5(2) ?
N1 Co1 O31 Co31 . . . . 174.8(2) ?
O41 Co1 O31 Co31 . . . . 79.6(2) ?
Co21 Co1 O31 Co31 . . . . -51.93(14) ?
Co11 Co1 O31 Co31 . . . . -93.0(2) ?
O1 Co1 O31 Co11 . . . . 85.2(2) ?
O21 Co1 O31 Co11 . . . . -2.48(19) ?
N1 Co1 O31 Co11 . . . . -92.2(2) ?
O41 Co1 O31 Co11 . . . . 172.6(2) ?
Co21 Co1 O31 Co11 . . . . 41.08(15) ?
Co31 Co1 O31 Co11 . . . . 93.0(2) ?
Co11 O31 Co31 O1 . . . . -90.9(2) ?
Co1 O31 Co31 O1 . . . . 7.9(2) ?
Co11 O31 Co31 O11 . . . . -8.7(2) ?
Co1 O31 Co31 O11 . . . . 90.1(2) ?
Co11 O31 Co31 O43 . . . . 179.6(2) ?
Co1 O31 Co31 O43 . . . . -81.6(2) ?
Co11 O31 Co31 O73 . . . . 83.5(2) ?
Co1 O31 Co31 O73 . . . . -177.7(2) ?
Co1 O31 Co31 Co11 . . . . 98.8(2) ?
Co11 O31 Co31 Co1 . . . . -98.8(2) ?
Co11 O31 Co31 Co21 . . . . -49.63(14) ?
Co1 O31 Co31 Co21 . . . . 49.15(14) ?
Co1 O1 Co31 O31 . . . . -7.9(2) ?
Co21 O1 Co31 O31 . . . . 85.0(2) ?
Co1 O1 Co31 O11 . . . . -95.2(2) ?
Co21 O1 Co31 O11 . . . . -2.27(19) ?
Co1 O1 Co31 N31 . . . . 170.2(2) ?
Co21 O1 Co31 N31 . . . . -96.8(2) ?
Co1 O1 Co31 O43 . . . . 81.3(2) ?
Co21 O1 Co31 O43 . . . . 174.2(2) ?
Co1 O1 Co31 Co11 . . . . -51.85(15) ?
Co21 O1 Co31 Co11 . . . . 41.11(15) ?
Co21 O1 Co31 Co1 . . . . 93.0(2) ?
Co1 O1 Co31 Co21 . . . . -93.0(2) ?
Co11 O11 Co31 O31 . . . . 8.7(2) ?
Co21 O11 Co31 O31 . . . . -84.6(2) ?
Co11 O11 Co31 O1 . . . . 95.7(2) ?
Co21 O11 Co31 O1 . . . . 2.29(19) ?
Co11 O11 Co31 N31 . . . . -170.7(2) ?
Co21 O11 Co31 N31 . . . . 96.0(2) ?
Co11 O11 Co31 O73 . . . . -79.0(2) ?
Co21 O11 Co31 O73 . . . . -172.3(2) ?
Co21 O11 Co31 Co11 . . . . -93.4(2) ?
Co11 O11 Co31 Co1 . . . . 52.56(14) ?
Co21 O11 Co31 Co1 . . . . -40.80(15) ?
Co11 O11 Co31 Co21 . . . . 93.4(2) ?
C36 N31 C32 C33 . . . . -5.0(12) ?
Co31 N31 C32 C33 . . . . 171.3(7) ?
N31 C32 C33 C34 . . . . 2.0(14) ?
C32 C33 C34 C35 . . . . 2.1(13) ?
C32 C33 C34 C37 . . . . -175.6(8) ?
C33 C34 C35 C36 . . . . -3.0(12) ?
C37 C34 C35 C36 . . . . 174.8(7) ?
C32 N31 C36 C35 . . . . 4.1(11) ?
Co31 N31 C36 C35 . . . . -172.4(6) ?
C34 C35 C36 N31 . . . . -0.1(12) ?
C35 C34 C37 O38 . . . . -3.2(14) ?
C33 C34 C37 O38 . . . . 174.5(9) ?
C35 C34 C37 O39 . . . . 177.9(8) ?
C33 C34 C37 O39 . . . . -4.5(12) ?
O38 C37 O39 C40 . . . . -4.5(14) ?
C34 C37 O39 C40 . . . . 174.4(8) ?
C37 O39 C40 C41 . . . . 175.3(8) ?
Co1 O41 C42 O43 . . . . 6.4(10) ?
Co1 O41 C42 C44 . . . . -170.6(5) ?
O41 C42 O43 Co31 . . . . -10.7(10) ?
C44 C42 O43 Co31 . . . . 166.3(5) ?
O43 C42 C44 C45 . . . . -166.8(7) ?
O41 C42 C44 C45 . . . . 10.6(11) ?
O43 C42 C44 C49 . . . . 7.6(11) ?
O41 C42 C44 C49 . . . . -175.1(7) ?
C49 C44 C45 C46 . . . . -0.3(12) ?
C42 C44 C45 C46 . . . . 174.2(8) ?
C44 C45 C46 C47 . . . . -0.6(14) ?
C45 C46 C47 C48 . . . . 1.9(14) ?
C46 C47 C48 C49 . . . . -2.3(14) ?
C47 C48 C49 C44 . . . . 1.4(14) ?
C45 C44 C49 C48 . . . . -0.1(13) ?
C42 C44 C49 C48 . . . . -174.6(8) ?
Co1 O51 C52 O53 . . . . 3.8(9) ?
Co1 O51 C52 C54 . . . . -176.6(4) ?
O51 C52 O53 Co21 . . . . 2.6(9) ?
C54 C52 O53 Co21 . . . . -177.0(4) ?
O51 C52 C54 C59 . . . . 178.4(7) ?
O53 C52 C54 C59 . . . . -1.9(10) ?
O51 C52 C54 C55 . . . . -3.0(10) ?
O53 C52 C54 C55 . . . . 176.7(7) ?
C59 C54 C55 C56 . . . . -1.2(12) ?
C52 C54 C55 C56 . . . . -179.8(8) ?
C54 C55 C56 C57 . . . . -0.3(14) ?
C55 C56 C57 C58 . . . . 0.8(15) ?
C56 C57 C58 C59 . . . . 0.2(14) ?
C55 C54 C59 C58 . . . . 2.2(13) ?
C52 C54 C59 C58 . . . . -179.2(8) ?
C57 C58 C59 C54 . . . . -1.7(14) ?
Co21 O61 C62 O63 . . . . 6.1(9) ?
Co21 O61 C62 C64 . . . . -172.6(4) ?
O61 C62 O63 Co11 . . . . -8.4(9) ?
C64 C62 O63 Co11 . . . . 170.3(4) ?
O61 C62 C64 C65 . . . . 10.8(10) ?
O63 C62 C64 C65 . . . . -168.1(7) ?
O61 C62 C64 C69 . . . . -177.7(6) ?
O63 C62 C64 C69 . . . . 3.5(10) ?
C69 C64 C65 C66 . . . . 2.2(12) ?
C62 C64 C65 C66 . . . . 173.8(7) ?
C64 C65 C66 C67 . . . . -2.2(14) ?
C65 C66 C67 C68 . . . . 0.1(14) ?
C66 C67 C68 C69 . . . . 1.9(14) ?
C65 C64 C69 C68 . . . . -0.2(12) ?
C62 C64 C69 C68 . . . . -171.9(7) ?
C67 C68 C69 C64 . . . . -1.9(13) ?
Co11 O71 C72 O73 . . . . 10.3(10) ?
Co11 O71 C72 C74 . . . . -170.1(5) ?
O71 C72 O73 Co31 . . . . -2.8(10) ?
C74 C72 O73 Co31 . . . . 177.7(5) ?
O73 C72 C74 C75 . . . . 177.0(8) ?
O71 C72 C74 C75 . . . . -2.6(11) ?
O73 C72 C74 C79 . . . . -5.9(11) ?
O71 C72 C74 C79 . . . . 174.5(7) ?
C79 C74 C75 C76 . . . . 0.9(15) ?
C72 C74 C75 C76 . . . . 178.1(9) ?
C74 C75 C76 C77 . . . . -0.2(19) ?
C75 C76 C77 C78 . . . . 0.1(19) ?
C76 C77 C78 C79 . . . . -0.8(18) ?
C77 C78 C79 C74 . . . . 1.5(16) ?
C75 C74 C79 C78 . . . . -1.6(14) ?
C72 C74 C79 C78 . . . . -178.7(8) ?
Co61 O101 Co41 O121 . . . . -8.9(2) ?
Co71 O101 Co41 O121 . . . . 89.7(2) ?
Co61 O101 Co41 O131 . . . . -90.4(2) ?
Co71 O101 Co41 O131 . . . . 8.13(19) ?
Co61 O101 Co41 O141 . . . . 178.6(2) ?
Co71 O101 Co41 O141 . . . . -82.82(19) ?
Co61 O101 Co41 O151 . . . . 82.2(2) ?
Co71 O101 Co41 O151 . . . . -179.3(2) ?
Co71 O101 Co41 Co61 . . . . 98.6(2) ?
Co61 O101 Co41 Co71 . . . . -98.6(2) ?
Co61 O101 Co41 Co51 . . . . -49.49(14) ?
Co71 O101 Co41 Co51 . . . . 49.07(14) ?
C106 N101 C102 C103 . . . . -3.3(10) ?
Co41 N101 C102 C103 . . . . 167.5(6) ?
N101 C102 C103 C104 . . . . 2.4(11) ?
C102 C103 C104 C105 . . . . -0.3(11) ?
C102 C103 C104 C107 . . . . -173.2(7) ?
C103 C104 C105 C106 . . . . -0.6(11) ?
C107 C104 C105 C106 . . . . 172.5(7) ?
C102 N101 C106 C105 . . . . 2.3(10) ?
Co41 N101 C106 C105 . . . . -168.6(6) ?
C104 C105 C106 N101 . . . . -0.4(11) ?
C103 C104 C107 O108 . . . . 164.7(8) ?
C105 C104 C107 O108 . . . . -8.2(12) ?
C103 C104 C107 O109 . . . . -13.3(10) ?
C105 C104 C107 O109 . . . . 173.7(7) ?
O108 C107 O109 C110 . . . . -2.5(12) ?
C104 C107 O109 C110 . . . . 175.5(6) ?
C107 O109 C110 C111 . . . . -107.4(9) ?
Co71 O111 Co51 O121 . . . . -90.1(2) ?
Co61 O111 Co51 O121 . . . . 8.3(2) ?
Co71 O111 Co51 O131 . . . . -8.6(2) ?
Co61 O111 Co51 O131 . . . . 89.7(2) ?
Co71 O111 Co51 O171 . . . . 82.8(2) ?
Co61 O111 Co51 O171 . . . . -178.8(2) ?
Co71 O111 Co51 O163 . . . . -179.9(2) ?
Co61 O111 Co51 O163 . . . . -81.5(2) ?
Co61 O111 Co51 Co71 . . . . 98.4(2) ?
Co71 O111 Co51 Co61 . . . . -98.4(2) ?
Co71 O111 Co51 Co41 . . . . -49.42(15) ?
Co61 O111 Co51 Co41 . . . . 48.95(14) ?
C116 N111 C112 C113 . . . . 2.9(11) ?
Co51 N111 C112 C113 . . . . -170.7(6) ?
N111 C112 C113 C114 . . . . -2.1(13) ?
C112 C113 C114 C115 . . . . -0.6(12) ?
C112 C113 C114 C117 . . . . 178.2(7) ?
C113 C114 C115 C116 . . . . 2.3(13) ?
C117 C114 C115 C116 . . . . -176.5(8) ?
C112 N111 C116 C115 . . . . -1.1(12) ?
Co51 N111 C116 C115 . . . . 172.6(7) ?
C114 C115 C116 N111 . . . . -1.5(14) ?
C115 C114 C117 O118 . . . . 1.5(13) ?
C113 C114 C117 O118 . . . . -177.3(8) ?
C115 C114 C117 O119 . . . . -179.6(7) ?
C113 C114 C117 O119 . . . . 1.5(11) ?
O118 C117 O119 C120 . . . . -2.4(13) ?
C114 C117 O119 C120 . . . . 178.8(6) ?
C117 O119 C120 C121 . . . . -88.5(9) ?
O131 Co41 O121 Co61 . . . . 95.9(2) ?
O101 Co41 O121 Co61 . . . . 9.0(2) ?
N101 Co41 O121 Co61 . . . . -172.8(2) ?
O151 Co41 O121 Co61 . . . . -80.0(2) ?
Co71 Co41 O121 Co61 . . . . 52.95(15) ?
Co51 Co41 O121 Co61 . . . . 93.9(2) ?
O131 Co41 O121 Co51 . . . . 2.0(2) ?
O101 Co41 O121 Co51 . . . . -84.9(2) ?
N101 Co41 O121 Co51 . . . . 93.3(2) ?
O151 Co41 O121 Co51 . . . . -173.9(2) ?
Co61 Co41 O121 Co51 . . . . -93.9(2) ?
Co71 Co41 O121 Co51 . . . . -40.93(17) ?
O131 Co51 O121 Co61 . . . . -95.4(2) ?
O111 Co51 O121 Co61 . . . . -8.4(2) ?
N111 Co51 O121 Co61 . . . . 169.9(2) ?
O163 Co51 O121 Co61 . . . . 80.1(2) ?
Co71 Co51 O121 Co61 . . . . -52.43(15) ?
Co41 Co51 O121 Co61 . . . . -93.4(2) ?
O131 Co51 O121 Co41 . . . . -2.0(2) ?
O111 Co51 O121 Co41 . . . . 84.9(2) ?
N111 Co51 O121 Co41 . . . . -96.7(2) ?
O163 Co51 O121 Co41 . . . . 173.5(2) ?
Co71 Co51 O121 Co41 . . . . 40.92(17) ?
Co61 Co51 O121 Co41 . . . . 93.4(2) ?
Co41 O121 Co61 O101 . . . . -8.9(2) ?
Co51 O121 Co61 O101 . . . . 90.2(2) ?
Co41 O121 Co61 O111 . . . . -90.7(2) ?
Co51 O121 Co61 O111 . . . . 8.4(2) ?
Co41 O121 Co61 O153 . . . . 82.5(2) ?
Co51 O121 Co61 O153 . . . . -178.4(2) ?
Co41 O121 Co61 O161 . . . . 176.9(2) ?
Co51 O121 Co61 O161 . . . . -84.0(2) ?
Co51 O121 Co61 Co41 . . . . 99.1(2) ?
Co41 O121 Co61 Co51 . . . . -99.1(2) ?
Co41 O121 Co61 Co71 . . . . -49.76(15) ?
Co51 O121 Co61 Co71 . . . . 49.31(14) ?
Co41 O101 Co61 O121 . . . . 8.9(2) ?
Co71 O101 Co61 O121 . . . . -83.9(2) ?
Co41 O101 Co61 O111 . . . . 95.7(2) ?
Co71 O101 Co61 O111 . . . . 2.9(2) ?
Co41 O101 Co61 O153 . . . . -79.6(2) ?
Co71 O101 Co61 O153 . . . . -172.4(2) ?
Co41 O101 Co61 N121 . . . . -170.2(2) ?
Co71 O101 Co61 N121 . . . . 97.0(3) ?
Co71 O101 Co61 Co41 . . . . -92.8(2) ?
Co41 O101 Co61 Co51 . . . . 52.23(15) ?
Co71 O101 Co61 Co51 . . . . -40.59(17) ?
Co41 O101 Co61 Co71 . . . . 92.8(2) ?
Co51 O111 Co61 O121 . . . . -8.3(2) ?
Co71 O111 Co61 O121 . . . . 84.3(2) ?
Co51 O111 Co61 O101 . . . . -95.5(2) ?
Co71 O111 Co61 O101 . . . . -2.9(2) ?
Co51 O111 Co61 O161 . . . . 79.6(2) ?
Co71 O111 Co61 O161 . . . . 172.2(2) ?
Co51 O111 Co61 N121 . . . . 172.8(2) ?
Co71 O111 Co61 N121 . . . . -94.6(2) ?
Co51 O111 Co61 Co41 . . . . -51.97(14) ?
Co71 O111 Co61 Co41 . . . . 40.67(16) ?
Co71 O111 Co61 Co51 . . . . 92.6(2) ?
Co51 O111 Co61 Co71 . . . . -92.6(2) ?
C126 N121 C122 C123 . . . . 1.4(11) ?
Co61 N121 C122 C123 . . . . -173.0(6) ?
N121 C122 C123 C124 . . . . 0.4(11) ?
C122 C123 C124 C125 . . . . -1.7(12) ?
C122 C123 C124 C127 . . . . 176.4(7) ?
C123 C124 C125 C126 . . . . 1.2(12) ?
C127 C124 C125 C126 . . . . -177.0(7) ?
C122 N121 C126 C125 . . . . -1.9(11) ?
Co61 N121 C126 C125 . . . . 172.4(6) ?
C124 C125 C126 N121 . . . . 0.6(12) ?
C123 C124 C127 O128 . . . . 178.8(9) ?
C125 C124 C127 O128 . . . . -3.1(13) ?
C123 C124 C127 O129 . . . . -1.6(11) ?
C125 C124 C127 O129 . . . . 176.5(7) ?
O128 C127 O129 C130 . . . . 3.5(14) ?
C124 C127 O129 C130 . . . . -176.0(6) ?
C127 O129 C130 C131 . . . . 148.6(8) ?
O121 Co41 O131 Co71 . . . . -95.7(2) ?
O101 Co41 O131 Co71 . . . . -8.25(19) ?
N101 Co41 O131 Co71 . . . . 171.8(2) ?
O141 Co41 O131 Co71 . . . . 80.6(2) ?
Co61 Co41 O131 Co71 . . . . -52.34(14) ?
Co51 Co41 O131 Co71 . . . . -93.6(2) ?
O121 Co41 O131 Co51 . . . . -2.0(2) ?
O101 Co41 O131 Co51 . . . . 85.4(2) ?
N101 Co41 O131 Co51 . . . . -94.5(2) ?
O141 Co41 O131 Co51 . . . . 174.2(2) ?
Co61 Co41 O131 Co51 . . . . 41.31(16) ?
Co71 Co41 O131 Co51 . . . . 93.6(2) ?
O121 Co51 O131 Co71 . . . . 95.8(2) ?
O111 Co51 O131 Co71 . . . . 8.8(2) ?
N111 Co51 O131 Co71 . . . . -169.3(2) ?
O171 Co51 O131 Co71 . . . . -79.9(2) ?
O163 Co51 O131 Co71 . . . . 69.4(13) ?
Co61 Co51 O131 Co71 . . . . 52.72(15) ?
Co41 Co51 O131 Co71 . . . . 93.8(2) ?
O121 Co51 O131 Co41 . . . . 2.0(2) ?
O111 Co51 O131 Co41 . . . . -85.0(2) ?
N111 Co51 O131 Co41 . . . . 96.9(2) ?
O171 Co51 O131 Co41 . . . . -173.7(2) ?
O163 Co51 O131 Co41 . . . . -24.4(13) ?
Co71 Co51 O131 Co41 . . . . -93.8(2) ?
Co61 Co51 O131 Co41 . . . . -41.08(16) ?
Co41 O131 Co71 O101 . . . . 8.19(19) ?
Co51 O131 Co71 O101 . . . . -90.4(2) ?
Co41 O131 Co71 O111 . . . . 89.9(2) ?
Co51 O131 Co71 O111 . . . . -8.7(2) ?
Co41 O131 Co71 O173 . . . . -178.1(2) ?
Co51 O131 Co71 O173 . . . . 83.3(2) ?
Co41 O131 Co71 O143 . . . . -81.33(19) ?
Co51 O131 Co71 O143 . . . . -180.0(2) ?
Co51 O131 Co71 Co41 . . . . -98.6(2) ?
Co41 O131 Co71 Co51 . . . . 98.6(2) ?
Co41 O131 Co71 Co61 . . . . 48.99(14) ?
Co51 O131 Co71 Co61 . . . . -49.64(14) ?
Co41 O101 Co71 O131 . . . . -8.18(19) ?
Co61 O101 Co71 O131 . . . . 84.4(2) ?
Co41 O101 Co71 O111 . . . . -95.4(2) ?
Co61 O101 Co71 O111 . . . . -2.9(2) ?
Co41 O101 Co71 O143 . . . . 81.5(2) ?
Co61 O101 Co71 O143 . . . . 174.1(2) ?
Co41 O101 Co71 N131 . . . . 172.5(2) ?
Co61 O101 Co71 N131 . . . . -95.0(2) ?
Co61 O101 Co71 Co41 . . . . 92.6(2) ?
Co41 O101 Co71 Co51 . . . . -51.90(14) ?
Co61 O101 Co71 Co51 . . . . 40.67(17) ?
Co41 O101 Co71 Co61 . . . . -92.6(2) ?
Co51 O111 Co71 O131 . . . . 8.7(2) ?
Co61 O111 Co71 O131 . . . . -84.1(2) ?
Co51 O111 Co71 O101 . . . . 95.7(2) ?
Co61 O111 Co71 O101 . . . . 2.9(2) ?
Co51 O111 Co71 O173 . . . . -78.7(2) ?
Co61 O111 Co71 O173 . . . . -171.5(2) ?
Co51 O111 Co71 N131 . . . . -168.2(2) ?
Co61 O111 Co71 N131 . . . . 99.0(2) ?
Co51 O111 Co71 Co41 . . . . 52.28(15) ?
Co61 O111 Co71 Co41 . . . . -40.53(16) ?
Co61 O111 Co71 Co51 . . . . -92.8(2) ?
Co51 O111 Co71 Co61 . . . . 92.8(2) ?
C136 N131 C132 C133 . . . . 0.6(11) ?
Co71 N131 C132 C133 . . . . -178.8(6) ?
N131 C132 C133 C134 . . . . 0.2(12) ?
C132 C133 C134 C135 . . . . -0.7(12) ?
C132 C133 C134 C137 . . . . 176.3(8) ?
C133 C134 C135 C136 . . . . 0.4(11) ?
C137 C134 C135 C136 . . . . -176.6(7) ?
C132 N131 C136 C135 . . . . -0.9(11) ?
Co71 N131 C136 C135 . . . . 178.5(5) ?
C134 C135 C136 N131 . . . . 0.4(11) ?
C133 C134 C137 O138 . . . . -157.3(9) ?
C135 C134 C137 O138 . . . . 19.6(13) ?
C133 C134 C137 O139 . . . . 21.7(11) ?
C135 C134 C137 O139 . . . . -161.3(8) ?
O138 C137 O139 C340 . . . . 10.3(19) ?
C134 C137 O139 C340 . . . . -168.7(15) ?
O138 C137 O139 C140 . . . . -16.(4) ?
C134 C137 O139 C140 . . . . 165.(4) ?
C137 O139 C140 C141 . . . . -168.(3) ?
C137 O139 C340 C341 . . . . 165.5(14) ?
Co41 O141 C142 O143 . . . . -0.5(9) ?
Co41 O141 C142 C144 . . . . 179.4(4) ?
O141 C142 O143 Co71 . . . . -1.6(10) ?
C144 C142 O143 Co71 . . . . 178.5(4) ?
O143 C142 C144 C149 . . . . -22.1(9) ?
O141 C142 C144 C149 . . . . 158.0(6) ?
O143 C142 C144 C145 . . . . 159.4(6) ?
O141 C142 C144 C145 . . . . -20.5(9) ?
C149 C144 C145 C146 . . . . -1.0(11) ?
C142 C144 C145 C146 . . . . 177.4(7) ?
C144 C145 C146 C147 . . . . -1.5(12) ?
C145 C146 C147 C148 . . . . 2.2(13) ?
C146 C147 C148 C149 . . . . -0.3(12) ?
C145 C144 C149 C148 . . . . 3.0(11) ?
C142 C144 C149 C148 . . . . -175.5(6) ?
C147 C148 C149 C144 . . . . -2.4(11) ?
Co41 O151 C152 O153 . . . . -0.2(10) ?
Co41 O151 C152 C154 . . . . 179.7(5) ?
O151 C152 O153 Co61 . . . . 5.2(10) ?
C154 C152 O153 Co61 . . . . -174.8(5) ?
O151 C152 C154 C155 . . . . -13.0(12) ?
O153 C152 C154 C155 . . . . 167.0(9) ?
O151 C152 C154 C159 . . . . 172.6(8) ?
O153 C152 C154 C159 . . . . -7.5(12) ?
C159 C154 C155 C156 . . . . -2.9(17) ?
C152 C154 C155 C156 . . . . -177.4(10) ?
C154 C155 C156 C157 . . . . 3.(2) ?
C155 C156 C157 C158 . . . . -3.(2) ?
C156 C157 C158 C159 . . . . 3.(2) ?
C155 C154 C159 C158 . . . . 3.3(16) ?
C152 C154 C159 C158 . . . . 177.6(9) ?
C157 C158 C159 C154 . . . . -3.5(18) ?
Co61 O161 C162 O163 . . . . 15.9(12) ?
Co61 O161 C162 C164 . . . . -164.3(5) ?
O161 C162 O163 Co51 . . . . -21.5(12) ?
C164 C162 O163 Co51 . . . . 158.7(5) ?
O163 C162 C164 C165 . . . . -178.5(9) ?
O161 C162 C164 C165 . . . . 1.7(12) ?
O163 C162 C164 C169 . . . . -0.4(12) ?
O161 C162 C164 C169 . . . . 179.8(9) ?
C169 C164 C165 C166 . . . . 1.5(15) ?
C162 C164 C165 C166 . . . . 179.7(9) ?
C164 C165 C166 C167 . . . . -2.5(17) ?
C165 C166 C167 C168 . . . . 0.7(18) ?
C166 C167 C168 C169 . . . . 2.0(18) ?
C167 C168 C169 C164 . . . . -2.9(18) ?
C165 C164 C169 C168 . . . . 1.1(16) ?
C162 C164 C169 C168 . . . . -177.0(10) ?
Co51 O171 C172 O173 . . . . -0.4(10) ?
Co51 O171 C172 C174 . . . . -178.1(4) ?
O171 C172 O173 Co71 . . . . 7.6(10) ?
C174 C172 O173 Co71 . . . . -174.6(4) ?
O173 C172 C174 C179 . . . . 8.6(10) ?
O171 C172 C174 C179 . . . . -173.4(7) ?
O173 C172 C174 C175 . . . . -171.2(7) ?
O171 C172 C174 C175 . . . . 6.8(10) ?
C179 C174 C175 C176 . . . . 1.3(13) ?
C172 C174 C175 C176 . . . . -178.9(8) ?
C174 C175 C176 C177 . . . . -1.2(15) ?
C175 C176 C177 C178 . . . . 0.6(16) ?
C176 C177 C178 C179 . . . . -0.1(15) ?
C177 C178 C179 C174 . . . . 0.3(14) ?
C175 C174 C179 C178 . . . . -0.9(12) ?
C172 C174 C179 C178 . . . . 179.3(7) ?



