#------------------------------------------------------------------------------
#$Date: 2021-10-15 02:05:50 +0300 (Fri, 15 Oct 2021) $
#$Revision: 269959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708562.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708562
loop_
_publ_author_name
'Gutiérrez-Tarriño, Silvia'
'Gaona-Miguélez, José'
'Oña-Burgos, Pascual'
_publ_section_title
;
 Tailoring the electron density of cobalt oxide clusters to provide highly
 selective superoxide and peroxide species for aerobic cyclohexane
 oxidation.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02347k
_journal_year                    2021
_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_weight         1203.62
_chemical_name_common            'POB-024 - 17OBA004'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.879(2)
_cell_angle_beta                 103.877(2)
_cell_angle_gamma                100.988(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7374(4)
_cell_length_b                   13.1866(4)
_cell_length_c                   18.5347(6)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.5177
_cell_measurement_theta_min      2.3728
_cell_volume                     2608.31(15)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'κ--geometry diffractometer'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42525
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_type              'SIEMENS KFN MO 2K-90'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.006
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+7.4892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8814
_reflns_number_total             11957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02347k2.cif
_cod_data_source_block           17OBA004
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7708562
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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) ?
