#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320933.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_4320933
loop_
_publ_author_name
'Giancarlo Francese'
'Francisco M. Romero'
'Antonia Neels'
'Helen Stoeckli-Evans'
'Silvio Decurtins'
_publ_section_title
;
 Crystal Structures and Magnetic Properties of Metal Complexes Bearing
 Four Nitronyl Nitroxide Moieties in the Same Coordination Sphere
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2087
_journal_page_last               2095
_journal_paper_doi               10.1021/ic991236a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C39 H58 Cl2 Co N10 O17.5'
_chemical_formula_weight         1076.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.130(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9197(19)
_cell_length_b                   12.0981(8)
_cell_length_c                   21.2150(15)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     4937.7(7)
_computing_cell_refinement       'CELL, Stoe & Cie Company, Germany'
_computing_data_collection       'EXPOSE, Stoe & Cie Company, Germany'
_computing_data_reduction        'XRED, Stoe & Cie Company, Germany'
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'IPDS, Stoe & Cie Company, Germany'
_diffrn_measurement_method       'Phi oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_sigmaI/netI    0.1657
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37080
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.759
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9284
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.760
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                4341
_reflns_number_total             9284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991236a_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C39 H58 Cl2 Co N10 O17.50'
_cod_database_code               4320933
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74750(3) 0.82389(4) 0.78507(3) 0.02177(13) Uani 1 1 d . . .
C1 C 0.76698(19) 0.6999(3) 0.9171(2) 0.0228(9) Uani 1 1 d . . .
C2 C 0.8014(2) 0.6533(3) 0.9809(2) 0.0344(11) Uani 1 1 d . . .
H2 H 0.7763 0.6218 1.0048 0.041 Uiso 1 1 calc R . .
C3 C 0.8730(2) 0.6535(4) 1.0092(2) 0.0466(13) Uani 1 1 d . . .
H3 H 0.8973 0.6227 1.0528 0.056 Uiso 1 1 calc R . .
C4 C 0.9089(2) 0.6990(4) 0.9731(2) 0.0410(12) Uani 1 1 d . . .
H4 H 0.9577 0.6995 0.9918 0.049 Uiso 1 1 calc R . .
C5 C 0.87180(19) 0.7441(3) 0.9090(2) 0.0275(10) Uani 1 1 d . . .
C6 C 0.69064(19) 0.7052(3) 0.8850(2) 0.0211(9) Uani 1 1 d . . .
C7 C 0.57541(19) 0.7701(3) 0.8246(2) 0.0255(9) Uani 1 1 d . . .
C8 C 0.57318(19) 0.6461(3) 0.8447(2) 0.0269(10) Uani 1 1 d . . .
C9 C 0.5555(2) 0.8517(3) 0.8695(2) 0.0376(11) Uani 1 1 d . . .
H9A H 0.5662 0.9265 0.8603 0.056 Uiso 1 1 calc R . .
H9B H 0.5815 0.8343 0.9175 0.056 Uiso 1 1 calc R . .
H9C H 0.5061 0.8458 0.8590 0.056 Uiso 1 1 calc R . .
C10 C 0.5368(2) 0.7957(3) 0.7493(2) 0.0351(11) Uani 1 1 d . . .
H10A H 0.5471 0.8708 0.7403 0.053 Uiso 1 1 calc R . .
H10B H 0.4872 0.7882 0.7372 0.053 Uiso 1 1 calc R . .
H10C H 0.5513 0.7446 0.7222 0.053 Uiso 1 1 calc R . .
C11 C 0.5248(2) 0.6210(3) 0.8810(2) 0.0405(12) Uani 1 1 d . . .
H11A H 0.5308 0.5447 0.8963 0.061 Uiso 1 1 calc R . .
H11B H 0.4770 0.6327 0.8495 0.061 Uiso 1 1 calc R . .
H11C H 0.5357 0.6695 0.9202 0.061 Uiso 1 1 calc R . .
C12 C 0.5610(2) 0.5659(3) 0.7862(2) 0.0408(12) Uani 1 1 d . . .
H12A H 0.5663 0.4907 0.8034 0.061 Uiso 1 1 calc R . .
H12B H 0.5946 0.5797 0.7660 0.061 Uiso 1 1 calc R . .
H12C H 0.5144 0.5759 0.7517 0.061 Uiso 1 1 calc R . .
C13 C 0.90868(19) 0.7913(3) 0.8686(2) 0.0301(10) Uani 1 1 d . . .
C14 C 0.9980(2) 0.8755(4) 0.8427(3) 0.0432(12) Uani 1 1 d . . .
C15 C 0.9362(2) 0.8445(3) 0.7740(2) 0.0352(11) Uani 1 1 d . . .
C16 C 1.0659(2) 0.8147(5) 0.8554(3) 0.0811(19) Uani 1 1 d . . .
H16A H 1.0996 0.8320 0.9010 0.122 Uiso 1 1 calc R . .
H16B H 1.0838 0.8378 0.8216 0.122 Uiso 1 1 calc R . .
H16C H 1.0574 0.7357 0.8516 0.122 Uiso 1 1 calc R . .
C17 C 1.0115(3) 0.9993(5) 0.8553(3) 0.087(2) Uani 1 1 d . . .
H17A H 0.9695 1.0355 0.8536 0.131 Uiso 1 1 calc R . .
H17B H 1.0252 1.0302 0.8202 0.131 Uiso 1 1 calc R . .
H17C H 1.0484 1.0109 0.9000 0.131 Uiso 1 1 calc R . .
C18 C 0.9010(2) 0.9403(4) 0.7279(3) 0.0595(16) Uani 1 1 d . . .
H18A H 0.8610 0.9137 0.6891 0.089 Uiso 1 1 calc R . .
H18B H 0.9335 0.9751 0.7116 0.089 Uiso 1 1 calc R . .
H18C H 0.8861 0.9938 0.7533 0.089 Uiso 1 1 calc R . .
C19 C 0.9531(3) 0.7548(4) 0.7338(3) 0.0613(16) Uani 1 1 d . . .
H19A H 0.9120 0.7376 0.6933 0.092 Uiso 1 1 calc R . .
H19B H 0.9683 0.6892 0.7620 0.092 Uiso 1 1 calc R . .
H19C H 0.9898 0.7799 0.7202 0.092 Uiso 1 1 calc R . .
C20 C 0.67161(19) 0.8627(3) 0.6324(2) 0.0238(9) Uani 1 1 d . . .
C21 C 0.6351(2) 0.9169(3) 0.5709(2) 0.0307(10) Uani 1 1 d . . .
H21 H 0.6187 0.8780 0.5292 0.037 Uiso 1 1 calc R . .
C22 C 0.6234(2) 1.0281(3) 0.5723(2) 0.0349(11) Uani 1 1 d . . .
H22 H 0.5985 1.0665 0.5314 0.042 Uiso 1 1 calc R . .
C23 C 0.6483(2) 1.0830(3) 0.6340(2) 0.0302(10) Uani 1 1 d . . .
H23 H 0.6410 1.1594 0.6356 0.036 Uiso 1 1 calc R . .
C24 C 0.68424(19) 1.0253(3) 0.6937(2) 0.0236(9) Uani 1 1 d . . .
C25 C 0.68423(19) 0.7434(3) 0.6306(2) 0.0229(9) Uani 1 1 d . . .
C26 C 0.6932(2) 0.5519(3) 0.6567(2) 0.0303(10) Uani 1 1 d . . .
C27 C 0.7136(2) 0.5719(3) 0.5947(2) 0.0313(10) Uani 1 1 d . . .
C28 C 0.6211(2) 0.4999(3) 0.6367(3) 0.0447(13) Uani 1 1 d . . .
H28A H 0.6088 0.4988 0.6763 0.067 Uiso 1 1 calc R . .
H28B H 0.6218 0.4249 0.6208 0.067 Uiso 1 1 calc R . .
H28C H 0.5871 0.5430 0.6004 0.067 Uiso 1 1 calc R . .
C29 C 0.7469(3) 0.4905(4) 0.7174(3) 0.0537(14) Uani 1 1 d . . .
H29A H 0.7302 0.4842 0.7539 0.081 Uiso 1 1 calc R . .
H29B H 0.7904 0.5310 0.7338 0.081 Uiso 1 1 calc R . .
H29C H 0.7543 0.4172 0.7029 0.081 Uiso 1 1 calc R . .
C30 C 0.6743(3) 0.5035(3) 0.5314(2) 0.0490(13) Uani 1 1 d . . .
H30A H 0.6890 0.5241 0.4950 0.074 Uiso 1 1 calc R . .
H30B H 0.6248 0.5170 0.5167 0.074 Uiso 1 1 calc R . .
H30C H 0.6838 0.4257 0.5420 0.074 Uiso 1 1 calc R . .
C31 C 0.7918(2) 0.5672(4) 0.6127(3) 0.0587(15) Uani 1 1 d . . .
H31A H 0.8020 0.6016 0.5765 0.088 Uiso 1 1 calc R . .
H31B H 0.8069 0.4907 0.6177 0.088 Uiso 1 1 calc R . .
H31C H 0.8162 0.6062 0.6555 0.088 Uiso 1 1 calc R . .
C32 C 0.7118(2) 1.0816(3) 0.7606(2) 0.0247(9) Uani 1 1 d . . .
C33 C 0.7855(2) 1.1330(3) 0.8734(2) 0.0351(11) Uani 1 1 d . . .
C34 C 0.7174(2) 1.2009(3) 0.8509(2) 0.0308(10) Uani 1 1 d . . .
C35 C 0.8056(3) 1.0716(4) 0.9410(2) 0.0601(15) Uani 1 1 d . . .
H35A H 0.8507 1.0373 0.9528 0.090 Uiso 1 1 calc R . .
H35B H 0.7712 1.0151 0.9366 0.090 Uiso 1 1 calc R . .
H35C H 0.8077 1.1233 0.9767 0.090 Uiso 1 1 calc R . .
C36 C 0.8480(2) 1.1976(4) 0.8714(3) 0.0650(17) Uani 1 1 d . . .
H36A H 0.8870 1.1477 0.8809 0.097 Uiso 1 1 calc R . .
H36B H 0.8608 1.2556 0.9057 0.097 Uiso 1 1 calc R . .
H36C H 0.8357 1.2301 0.8264 0.097 Uiso 1 1 calc R . .
C37 C 0.6663(2) 1.1574(4) 0.8803(2) 0.0468(12) Uani 1 1 d . . .
H37A H 0.6215 1.1925 0.8571 0.070 Uiso 1 1 calc R . .
H37B H 0.6837 1.1739 0.9289 0.070 Uiso 1 1 calc R . .
H37C H 0.6614 1.0780 0.8737 0.070 Uiso 1 1 calc R . .
C38 C 0.7275(3) 1.3247(3) 0.8626(3) 0.0516(13) Uani 1 1 d . . .
H38A H 0.6825 1.3608 0.8464 0.077 Uiso 1 1 calc R . .
H38B H 0.7541 1.3531 0.8376 0.077 Uiso 1 1 calc R . .
H38C H 0.7523 1.3392 0.9111 0.077 Uiso 1 1 calc R . .
C39 C 0.2194(5) 0.8721(7) 0.4304(5) 0.140(4) Uani 1 1 d D . .
H39A H 0.1975 0.8758 0.4630 0.210 Uiso 0.70 1 calc PR A 1
H39B H 0.1842 0.8787 0.3842 0.210 Uiso 0.70 1 calc PR A 1
H39C H 0.2526 0.9321 0.4391 0.210 Uiso 0.70 1 calc PR A 1
H39D H 0.2179 0.8471 0.3863 0.210 Uiso 0.30 1 d PR A 2
H39E H 0.2661 0.8965 0.4586 0.210 Uiso 0.30 1 d PR A 2
H39F H 0.1872 0.9331 0.4235 0.210 Uiso 0.30 1 d PR A 2
O1 O 0.67742(13) 0.87127(18) 0.82569(14) 0.0240(6) Uani 1 1 d . . .
O2 O 0.66632(14) 0.5409(2) 0.92984(15) 0.0351(7) Uani 1 1 d . . .
O3 O 0.82380(13) 0.7636(2) 0.75781(14) 0.0280(7) Uani 1 1 d . . .
O4 O 1.00966(17) 0.8489(3) 0.95955(19) 0.0718(12) Uani 1 1 d . . .
O5 O 0.68541(12) 0.69131(19) 0.73730(14) 0.0258(6) Uani 1 1 d . . .
O6 O 0.69335(16) 0.7363(2) 0.52421(16) 0.0402(8) Uani 1 1 d . . .
O7 O 0.80477(13) 0.96566(19) 0.82107(14) 0.0293(7) Uani 1 1 d . . .
O8 O 0.63267(15) 1.2294(2) 0.73506(16) 0.0427(8) Uani 1 1 d . . .
O9 O 0.97351(19) 0.3738(3) 0.8803(2) 0.0859(14) Uani 1 1 d . . .
O10 O 0.9902(3) 0.5612(4) 0.8782(3) 0.135(2) Uani 1 1 d . . .
O11 O 0.88130(19) 0.4916(3) 0.8669(2) 0.0739(11) Uani 1 1 d . . .
O12 O 0.9231(2) 0.4695(5) 0.7799(2) 0.1217(19) Uani 1 1 d . . .
O13 O 0.46929(17) 0.6400(3) 0.58623(19) 0.0582(10) Uani 1 1 d . . .
O14 O 0.4821(2) 0.8312(3) 0.5760(2) 0.0850(13) Uani 1 1 d . . .
O15 O 0.41226(19) 0.7292(2) 0.4815(2) 0.0766(13) Uani 1 1 d . . .
O16 O 0.5325(2) 0.7086(3) 0.5253(2) 0.0799(13) Uani 1 1 d . . .
O17 O 0.2543(4) 0.7701(6) 0.4374(4) 0.146(4) Uani 0.70 1 d PD B 1
H17D H 0.2453 0.7431 0.3989 0.219 Uiso 0.30 1 calc PR B 1
O17A O 0.1989(4) 0.7833(6) 0.4640(4) 0.136(7) Uani 0.30 1 d PRD B 2
H17E H 0.2333 0.7453 0.4865 0.204 Uiso 0.70 1 d PR B 2
O18 O 0.1045(5) 0.9012(6) 0.4923(5) 0.103(3) Uani 0.50 1 d P . .
N1 N 0.80165(15) 0.7454(2) 0.88040(16) 0.0223(7) Uani 1 1 d . . .
N2 N 0.65241(15) 0.7839(2) 0.84474(16) 0.0208(7) Uani 1 1 d . . .
N3 N 0.64791(16) 0.6281(2) 0.89389(17) 0.0255(8) Uani 1 1 d . . .
N4 N 0.88559(16) 0.7960(2) 0.80110(19) 0.0301(8) Uani 1 1 d . . .
N5 N 0.97275(18) 0.8356(3) 0.8963(2) 0.0446(10) Uani 1 1 d . . .
N6 N 0.69606(15) 0.9142(2) 0.69372(16) 0.0212(7) Uani 1 1 d . . .
N7 N 0.68846(15) 0.6687(2) 0.67834(17) 0.0246(7) Uani 1 1 d . . .
N8 N 0.69380(16) 0.6917(2) 0.57852(18) 0.0276(8) Uani 1 1 d . . .
N9 N 0.76645(16) 1.0523(2) 0.81651(17) 0.0248(8) Uani 1 1 d . . .
N10 N 0.68481(16) 1.1755(3) 0.77562(17) 0.0288(8) Uani 1 1 d . . .
Cl2 Cl 0.47334(6) 0.72719(8) 0.54302(6) 0.0409(3) Uani 1 1 d . . .
Cl3 Cl 0.94138(7) 0.47277(10) 0.85152(7) 0.0516(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 171.47(11) . . ?
O3 Co1 O7 89.81(10) . . ?
O1 Co1 O7 91.09(10) . . ?
O3 Co1 O5 89.69(10) . . ?
O1 Co1 O5 90.44(10) . . ?
O7 Co1 O5 172.90(11) . . ?
O3 Co1 N6 95.64(11) . . ?
O1 Co1 N6 92.88(11) . . ?
O7 Co1 N6 85.52(11) . . ?
O5 Co1 N6 87.49(11) . . ?
O3 Co1 N1 85.73(11) . . ?
O1 Co1 N1 85.79(11) . . ?
O7 Co1 N1 90.24(11) . . ?
O5 Co1 N1 96.78(11) . . ?
N6 Co1 N1 175.53(12) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 C6 116.1(3) . . ?
C2 C1 C6 121.6(3) . . ?
C3 C2 C1 119.0(4) . . ?
C2 C3 C4 119.7(4) . . ?
C3 C4 C5 119.0(4) . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C13 117.2(3) . . ?
C4 C5 C13 120.3(3) . . ?
N2 C6 N3 108.8(3) . . ?
N2 C6 C1 127.1(3) . . ?
N3 C6 C1 124.1(3) . . ?
N2 C7 C10 110.2(3) . . ?
N2 C7 C9 105.8(3) . . ?
C10 C7 C9 111.1(3) . . ?
N2 C7 C8 100.0(3) . . ?
C10 C7 C8 115.1(3) . . ?
C9 C7 C8 113.7(3) . . ?
N3 C8 C12 105.5(3) . . ?
N3 C8 C11 109.5(3) . . ?
C12 C8 C11 110.8(3) . . ?
N3 C8 C7 101.1(3) . . ?
C12 C8 C7 113.8(3) . . ?
C11 C8 C7 115.2(3) . . ?
N4 C13 N5 109.6(4) . . ?
N4 C13 C5 126.5(4) . . ?
N5 C13 C5 123.9(4) . . ?
N5 C14 C16 106.9(4) . . ?
N5 C14 C17 106.1(4) . . ?
C16 C14 C17 110.3(5) . . ?
N5 C14 C15 102.6(3) . . ?
C16 C14 C15 114.8(4) . . ?
C17 C14 C15 115.2(4) . . ?
C19 C15 N4 107.0(3) . . ?
C19 C15 C18 110.4(4) . . ?
N4 C15 C18 108.1(3) . . ?
C19 C15 C14 114.0(4) . . ?
N4 C15 C14 100.7(3) . . ?
C18 C15 C14 115.7(4) . . ?
N6 C20 C21 123.2(3) . . ?
N6 C20 C25 118.3(3) . . ?
C21 C20 C25 118.5(4) . . ?
C22 C21 C20 118.7(4) . . ?
C21 C22 C23 119.3(4) . . ?
C22 C23 C24 119.7(4) . . ?
N6 C24 C23 122.0(4) . . ?
N6 C24 C32 116.9(3) . . ?
C23 C24 C32 121.1(3) . . ?
N7 C25 N8 108.7(3) . . ?
N7 C25 C20 127.3(4) . . ?
N8 C25 C20 124.1(3) . . ?
N7 C26 C29 108.4(3) . . ?
N7 C26 C28 107.2(3) . . ?
C29 C26 C28 110.6(4) . . ?
N7 C26 C27 100.7(3) . . ?
C29 C26 C27 115.6(4) . . ?
C28 C26 C27 113.5(4) . . ?
N8 C27 C30 108.5(3) . . ?
N8 C27 C31 105.3(3) . . ?
C30 C27 C31 110.9(4) . . ?
N8 C27 C26 101.6(3) . . ?
C30 C27 C26 115.5(3) . . ?
C31 C27 C26 114.0(4) . . ?
N9 C32 N10 107.7(3) . . ?
N9 C32 C24 127.5(3) . . ?
N10 C32 C24 124.8(4) . . ?
N9 C33 C35 109.5(3) . . ?
N9 C33 C36 105.8(4) . . ?
C35 C33 C36 110.5(4) . . ?
N9 C33 C34 100.3(3) . . ?
C35 C33 C34 115.4(4) . . ?
C36 C33 C34 114.3(3) . . ?
N10 C34 C38 110.5(3) . . ?
N10 C34 C37 105.4(3) . . ?
C38 C34 C37 110.4(4) . . ?
N10 C34 C33 101.4(3) . . ?
C38 C34 C33 114.9(3) . . ?
C37 C34 C33 113.4(3) . . ?
O17 C39 O17A 62.5(3) . . ?
N2 O1 Co1 109.97(18) . . ?
N4 O3 Co1 111.1(2) . . ?
N7 O5 Co1 112.1(2) . . ?
N9 O7 Co1 113.1(2) . . ?
C5 N1 C1 117.6(3) . . ?
C5 N1 Co1 121.0(3) . . ?
C1 N1 Co1 121.3(2) . . ?
O1 N2 C6 124.6(3) . . ?
O1 N2 C7 121.0(3) . . ?
C6 N2 C7 114.4(3) . . ?
O2 N3 C6 126.5(3) . . ?
O2 N3 C8 121.3(3) . . ?
C6 N3 C8 111.3(3) . . ?
O3 N4 C13 125.8(3) . . ?
O3 N4 C15 119.6(4) . . ?
C13 N4 C15 114.7(3) . . ?
O4 N5 C13 126.9(4) . . ?
O4 N5 C14 120.6(3) . . ?
C13 N5 C14 112.4(4) . . ?
C20 N6 C24 117.0(3) . . ?
C20 N6 Co1 120.6(2) . . ?
C24 N6 Co1 122.4(3) . . ?
O5 N7 C25 124.8(3) . . ?
O5 N7 C26 121.6(3) . . ?
C25 N7 C26 113.5(3) . . ?
O6 N8 C25 126.6(3) . . ?
O6 N8 C27 121.2(3) . . ?
C25 N8 C27 111.9(3) . . ?
O7 N9 C32 124.7(3) . . ?
O7 N9 C33 120.7(3) . . ?
C32 N9 C33 114.3(3) . . ?
O8 N10 C32 126.4(3) . . ?
O8 N10 C34 121.7(3) . . ?
C32 N10 C34 111.3(3) . . ?
O14 Cl2 O13 111.7(2) . . ?
O14 Cl2 O15 109.5(2) . . ?
O13 Cl2 O15 110.1(2) . . ?
O14 Cl2 O16 107.9(3) . . ?
O13 Cl2 O16 109.1(2) . . ?
O15 Cl2 O16 108.4(3) . . ?
O9 Cl3 O12 109.2(3) . . ?
O9 Cl3 O10 108.8(3) . . ?
O12 Cl3 O10 107.1(3) . . ?
O9 Cl3 O11 110.6(2) . . ?
O12 Cl3 O11 110.9(3) . . ?
O10 Cl3 O11 110.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.034(3) . ?
Co1 O1 2.053(2) . ?
Co1 O7 2.060(2) . ?
Co1 O5 2.062(2) . ?
Co1 N6 2.114(3) . ?
Co1 N1 2.116(3) . ?
C1 N1 1.370(5) . ?
C1 C2 1.380(5) . ?
C1 C6 1.471(5) . ?
C2 C3 1.377(6) . ?
C3 C4 1.379(6) . ?
C4 C5 1.385(6) . ?
C5 N1 1.350(5) . ?
C5 C13 1.477(6) . ?
C6 N2 1.319(4) . ?
C6 N3 1.355(4) . ?
C7 N2 1.505(4) . ?
C7 C10 1.512(5) . ?
C7 C9 1.540(5) . ?
C7 C8 1.564(5) . ?
C8 N3 1.516(5) . ?
C8 C12 1.517(6) . ?
C8 C11 1.524(5) . ?
C13 N4 1.320(5) . ?
C13 N5 1.345(5) . ?
C14 N5 1.509(6) . ?
C14 C16 1.526(6) . ?
C14 C17 1.529(7) . ?
C14 C15 1.567(6) . ?
C15 C19 1.505(6) . ?
C15 N4 1.507(5) . ?
C15 C18 1.509(6) . ?
C20 N6 1.349(5) . ?
C20 C21 1.389(5) . ?
C20 C25 1.471(5) . ?
C21 C22 1.370(5) . ?
C22 C23 1.376(6) . ?
C23 C24 1.381(5) . ?
C24 N6 1.366(4) . ?
C24 C32 1.472(6) . ?
C25 N7 1.334(5) . ?
C25 N8 1.352(5) . ?
C26 N7 1.500(5) . ?
C26 C29 1.528(6) . ?
C26 C28 1.532(5) . ?
C26 C27 1.553(6) . ?
C27 N8 1.510(5) . ?
C27 C30 1.516(6) . ?
C27 C31 1.528(6) . ?
C32 N9 1.332(5) . ?
C32 N10 1.361(5) . ?
C33 N9 1.480(5) . ?
C33 C35 1.521(6) . ?
C33 C36 1.538(6) . ?
C33 C34 1.548(5) . ?
C34 N10 1.502(5) . ?
C34 C38 1.519(5) . ?
C34 C37 1.528(6) . ?
C39 O17 1.411(9) . ?
C39 O17A 1.446(10) . ?
O1 N2 1.311(3) . ?
O2 N3 1.270(4) . ?
O3 N4 1.317(4) . ?
O4 N5 1.269(5) . ?
O5 N7 1.306(4) . ?
O6 N8 1.269(4) . ?
O7 N9 1.300(4) . ?
O8 N10 1.272(4) . ?
O9 Cl3 1.391(3) . ?
O10 Cl3 1.433(5) . ?
O11 Cl3 1.435(4) . ?
O12 Cl3 1.414(5) . ?
O13 Cl2 1.421(3) . ?
O14 Cl2 1.416(3) . ?
O15 Cl2 1.423(3) . ?
O16 Cl2 1.446(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.7(6) . . . . ?
C6 C1 C2 C3 -178.2(4) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 N1 0.2(7) . . . . ?
C3 C4 C5 C13 -178.7(4) . . . . ?
N1 C1 C6 N2 -32.8(5) . . . . ?
C2 C1 C6 N2 146.2(4) . . . . ?
N1 C1 C6 N3 148.5(4) . . . . ?
C2 C1 C6 N3 -32.6(6) . . . . ?
N2 C7 C8 N3 19.3(3) . . . . ?
C10 C7 C8 N3 137.3(3) . . . . ?
C9 C7 C8 N3 -92.9(4) . . . . ?
N2 C7 C8 C12 -93.2(4) . . . . ?
C10 C7 C8 C12 24.8(5) . . . . ?
C9 C7 C8 C12 154.5(3) . . . . ?
N2 C7 C8 C11 137.3(3) . . . . ?
C10 C7 C8 C11 -104.7(4) . . . . ?
C9 C7 C8 C11 25.0(5) . . . . ?
N1 C5 C13 N4 -28.0(6) . . . . ?
C4 C5 C13 N4 150.9(4) . . . . ?
N1 C5 C13 N5 152.9(4) . . . . ?
C4 C5 C13 N5 -28.1(6) . . . . ?
N5 C14 C15 C19 -112.2(4) . . . . ?
C16 C14 C15 C19 3.3(5) . . . . ?
C17 C14 C15 C19 133.0(5) . . . . ?
N5 C14 C15 N4 1.9(4) . . . . ?
C16 C14 C15 N4 117.4(4) . . . . ?
C17 C14 C15 N4 -112.9(4) . . . . ?
N5 C14 C15 C18 118.1(4) . . . . ?
C16 C14 C15 C18 -126.4(5) . . . . ?
C17 C14 C15 C18 3.3(6) . . . . ?
N6 C20 C21 C22 0.3(6) . . . . ?
C25 C20 C21 C22 -179.8(4) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 N6 0.0(6) . . . . ?
C22 C23 C24 C32 179.8(4) . . . . ?
N6 C20 C25 N7 32.3(6) . . . . ?
C21 C20 C25 N7 -147.6(4) . . . . ?
N6 C20 C25 N8 -147.5(4) . . . . ?
C21 C20 C25 N8 32.6(5) . . . . ?
N7 C26 C27 N8 -17.8(4) . . . . ?
C29 C26 C27 N8 -134.3(4) . . . . ?
C28 C26 C27 N8 96.4(4) . . . . ?
N7 C26 C27 C30 -135.0(4) . . . . ?
C29 C26 C27 C30 108.5(4) . . . . ?
C28 C26 C27 C30 -20.8(5) . . . . ?
N7 C26 C27 C31 94.9(4) . . . . ?
C29 C26 C27 C31 -21.6(5) . . . . ?
C28 C26 C27 C31 -150.9(4) . . . . ?
N6 C24 C32 N9 27.0(6) . . . . ?
C23 C24 C32 N9 -152.8(4) . . . . ?
N6 C24 C32 N10 -153.3(3) . . . . ?
C23 C24 C32 N10 26.8(6) . . . . ?
N9 C33 C34 N10 -20.8(4) . . . . ?
C35 C33 C34 N10 -138.3(4) . . . . ?
C36 C33 C34 N10 91.9(4) . . . . ?
N9 C33 C34 C38 -140.0(4) . . . . ?
C35 C33 C34 C38 102.5(4) . . . . ?
C36 C33 C34 C38 -27.3(5) . . . . ?
N9 C33 C34 C37 91.7(4) . . . . ?
C35 C33 C34 C37 -25.8(5) . . . . ?
C36 C33 C34 C37 -155.6(4) . . . . ?
O3 Co1 O1 N2 -51.7(8) . . . . ?
O7 Co1 O1 N2 -147.7(2) . . . . ?
O5 Co1 O1 N2 39.2(2) . . . . ?
N6 Co1 O1 N2 126.7(2) . . . . ?
N1 Co1 O1 N2 -57.6(2) . . . . ?
O1 Co1 O3 N4 -62.1(8) . . . . ?
O7 Co1 O3 N4 34.0(2) . . . . ?
O5 Co1 O3 N4 -153.1(2) . . . . ?
N6 Co1 O3 N4 119.5(2) . . . . ?
N1 Co1 O3 N4 -56.3(2) . . . . ?
O3 Co1 O5 N7 -42.4(2) . . . . ?
O1 Co1 O5 N7 146.1(2) . . . . ?
O7 Co1 O5 N7 43.6(9) . . . . ?
N6 Co1 O5 N7 53.2(2) . . . . ?
N1 Co1 O5 N7 -128.1(2) . . . . ?
O3 Co1 O7 N9 150.3(2) . . . . ?
O1 Co1 O7 N9 -38.2(2) . . . . ?
O5 Co1 O7 N9 64.2(9) . . . . ?
N6 Co1 O7 N9 54.6(2) . . . . ?
N1 Co1 O7 N9 -124.0(2) . . . . ?
C4 C5 N1 C1 -0.1(6) . . . . ?
C13 C5 N1 C1 178.8(3) . . . . ?
C4 C5 N1 Co1 176.2(3) . . . . ?
C13 C5 N1 Co1 -4.9(5) . . . . ?
C2 C1 N1 C5 -0.4(5) . . . . ?
C6 C1 N1 C5 178.6(3) . . . . ?
C2 C1 N1 Co1 -176.7(3) . . . . ?
C6 C1 N1 Co1 2.3(4) . . . . ?
O3 Co1 N1 C5 38.0(3) . . . . ?
O1 Co1 N1 C5 -142.9(3) . . . . ?
O7 Co1 N1 C5 -51.8(3) . . . . ?
O5 Co1 N1 C5 127.2(3) . . . . ?
N6 Co1 N1 C5 -70.0(16) . . . . ?
O3 Co1 N1 C1 -145.9(3) . . . . ?
O1 Co1 N1 C1 33.3(3) . . . . ?
O7 Co1 N1 C1 124.3(3) . . . . ?
O5 Co1 N1 C1 -56.7(3) . . . . ?
N6 Co1 N1 C1 106.1(15) . . . . ?
Co1 O1 N2 C6 52.1(4) . . . . ?
Co1 O1 N2 C7 -131.6(3) . . . . ?
N3 C6 N2 O1 -179.9(3) . . . . ?
C1 C6 N2 O1 1.2(6) . . . . ?
N3 C6 N2 C7 3.6(4) . . . . ?
C1 C6 N2 C7 -175.3(3) . . . . ?
C10 C7 N2 O1 46.3(4) . . . . ?
C9 C7 N2 O1 -73.9(4) . . . . ?
C8 C7 N2 O1 167.8(3) . . . . ?
C10 C7 N2 C6 -137.1(3) . . . . ?
C9 C7 N2 C6 102.7(4) . . . . ?
C8 C7 N2 C6 -15.5(4) . . . . ?
N2 C6 N3 O2 -179.5(3) . . . . ?
C1 C6 N3 O2 -0.6(6) . . . . ?
N2 C6 N3 C8 11.1(4) . . . . ?
C1 C6 N3 C8 -170.0(3) . . . . ?
C12 C8 N3 O2 -71.2(4) . . . . ?
C11 C8 N3 O2 48.0(5) . . . . ?
C7 C8 N3 O2 170.1(3) . . . . ?
C12 C8 N3 C6 98.8(3) . . . . ?
C11 C8 N3 C6 -142.0(3) . . . . ?
C7 C8 N3 C6 -19.9(4) . . . . ?
Co1 O3 N4 C13 47.7(4) . . . . ?
Co1 O3 N4 C15 -131.5(3) . . . . ?
N5 C13 N4 O3 -177.4(3) . . . . ?
C5 C13 N4 O3 3.4(6) . . . . ?
N5 C13 N4 C15 1.8(5) . . . . ?
C5 C13 N4 C15 -177.4(3) . . . . ?
C19 C15 N4 O3 -63.7(5) . . . . ?
C18 C15 N4 O3 55.2(5) . . . . ?
C14 C15 N4 O3 176.9(3) . . . . ?
C19 C15 N4 C13 117.0(4) . . . . ?
C18 C15 N4 C13 -124.1(4) . . . . ?
C14 C15 N4 C13 -2.4(4) . . . . ?
N4 C13 N5 O4 177.0(4) . . . . ?
C5 C13 N5 O4 -3.8(7) . . . . ?
N4 C13 N5 C14 -0.3(5) . . . . ?
C5 C13 N5 C14 178.9(4) . . . . ?
C16 C14 N5 O4 60.2(6) . . . . ?
C17 C14 N5 O4 -57.5(6) . . . . ?
C15 C14 N5 O4 -178.7(4) . . . . ?
C16 C14 N5 C13 -122.3(4) . . . . ?
C17 C14 N5 C13 120.0(4) . . . . ?
C15 C14 N5 C13 -1.2(5) . . . . ?
C21 C20 N6 C24 -0.8(5) . . . . ?
C25 C20 N6 C24 179.3(3) . . . . ?
C21 C20 N6 Co1 177.4(3) . . . . ?
C25 C20 N6 Co1 -2.5(4) . . . . ?
C23 C24 N6 C20 0.7(5) . . . . ?
C32 C24 N6 C20 -179.2(3) . . . . ?
C23 C24 N6 Co1 -177.5(3) . . . . ?
C32 C24 N6 Co1 2.6(4) . . . . ?
O3 Co1 N6 C20 58.5(3) . . . . ?
O1 Co1 N6 C20 -121.2(3) . . . . ?
O7 Co1 N6 C20 147.9(3) . . . . ?
O5 Co1 N6 C20 -30.9(3) . . . . ?
N1 Co1 N6 C20 166.2(14) . . . . ?
O3 Co1 N6 C24 -123.3(3) . . . . ?
O1 Co1 N6 C24 56.9(3) . . . . ?
O7 Co1 N6 C24 -34.0(3) . . . . ?
O5 Co1 N6 C24 147.2(3) . . . . ?
N1 Co1 N6 C24 -15.6(17) . . . . ?
Co1 O5 N7 C25 -46.1(4) . . . . ?
Co1 O5 N7 C26 137.4(3) . . . . ?
N8 C25 N7 O5 176.1(3) . . . . ?
C20 C25 N7 O5 -3.7(6) . . . . ?
N8 C25 N7 C26 -7.2(4) . . . . ?
C20 C25 N7 C26 173.0(4) . . . . ?
C29 C26 N7 O5 -44.9(5) . . . . ?
C28 C26 N7 O5 74.6(4) . . . . ?
C27 C26 N7 O5 -166.6(3) . . . . ?
C29 C26 N7 C25 138.3(4) . . . . ?
C28 C26 N7 C25 -102.3(4) . . . . ?
C27 C26 N7 C25 16.6(4) . . . . ?
N7 C25 N8 O6 -180.0(3) . . . . ?
C20 C25 N8 O6 -0.2(6) . . . . ?
N7 C25 N8 C27 -6.3(4) . . . . ?
C20 C25 N8 C27 173.6(3) . . . . ?
C30 C27 N8 O6 -47.7(5) . . . . ?
C31 C27 N8 O6 71.0(5) . . . . ?
C26 C27 N8 O6 -169.9(3) . . . . ?
C30 C27 N8 C25 138.2(4) . . . . ?
C31 C27 N8 C25 -103.1(4) . . . . ?
C26 C27 N8 C25 16.0(4) . . . . ?
Co1 O7 N9 C32 -48.4(4) . . . . ?
Co1 O7 N9 C33 137.5(3) . . . . ?
N10 C32 N9 O7 179.4(3) . . . . ?
C24 C32 N9 O7 -0.9(6) . . . . ?
N10 C32 N9 C33 -6.0(4) . . . . ?
C24 C32 N9 C33 173.6(4) . . . . ?
C35 C33 N9 O7 -45.5(5) . . . . ?
C36 C33 N9 O7 73.6(4) . . . . ?
C34 C33 N9 O7 -167.3(3) . . . . ?
C35 C33 N9 C32 139.7(4) . . . . ?
C36 C33 N9 C32 -101.2(4) . . . . ?
C34 C33 N9 C32 17.9(4) . . . . ?
N9 C32 N10 O8 179.2(3) . . . . ?
C24 C32 N10 O8 -0.5(6) . . . . ?
N9 C32 N10 C34 -9.6(4) . . . . ?
C24 C32 N10 C34 170.7(3) . . . . ?
C38 C34 N10 O8 -46.1(5) . . . . ?
C37 C34 N10 O8 73.1(4) . . . . ?
C33 C34 N10 O8 -168.4(3) . . . . ?
C38 C34 N10 C32 142.3(4) . . . . ?
C37 C34 N10 C32 -98.5(4) . . . . ?
C33 C34 N10 C32 20.0(4) . . . . ?
