#------------------------------------------------------------------------------
#$Date: 2023-03-10 01:54:18 +0200 (Fri, 10 Mar 2023) $
#$Revision: 281785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712565.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_7712565
loop_
_publ_author_name
'Anderson, Stephen N.'
'Elsberg, Josiah G. D.'
'Berreau, Lisa M.'
_publ_section_title
;
 Light-induced O₂-dependent aliphatic carbon-carbon (C-C) bond
 cleavage in bipyridine-ligated Co(II) chlorodiketonate complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03727k
_journal_year                    2023
_chemical_formula_moiety         'C37 H30 Cl Co N4 O4, Cl O4'
_chemical_formula_sum            'C37 H30 Cl2 Co N4 O8'
_chemical_formula_weight         788.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.426(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8215(7)
_cell_length_b                   18.0740(10)
_cell_length_c                   14.7453(7)
_cell_measurement_reflns_used    9131
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      3.034
_cell_volume                     3451.9(3)
_computing_cell_refinement       'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         2.948
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0609 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.8707. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       plate
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.065
_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     471
_refine_ls_number_reflns         7949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+2.3803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6186
_reflns_number_total             7949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03727k2.cif
_cod_data_source_block           usu_lb11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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               7712565
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.836
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35)
1.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59425(2) 0.58617(2) 0.31267(2) 0.01357(7) Uani 1 1 d . . . . .
Cl1 Cl 0.27948(4) 0.69986(3) 0.05721(3) 0.02155(11) Uani 1 1 d . . . . .
O1 O 0.43814(10) 0.56506(7) 0.26296(9) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.55528(10) 0.68786(7) 0.25282(9) 0.0182(3) Uani 1 1 d . . . . .
O7 O -0.03363(10) 0.48608(8) 0.12775(10) 0.0238(3) Uani 1 1 d . . . . .
O8 O 0.51799(11) 1.01455(7) 0.11705(11) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.74536(12) 0.62328(9) 0.32138(11) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.61496(12) 0.53515(8) 0.19249(11) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.59001(12) 0.62657(9) 0.44698(11) 0.0179(3) Uani 1 1 d . . . . .
N4 N 0.63386(12) 0.49134(9) 0.40363(11) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.55845(16) 0.47914(11) 0.14190(14) 0.0219(4) Uani 1 1 d . . . . .
H1 H 0.4999 0.4635 0.1565 0.026 Uiso 1 1 calc R . . . .
C2 C 0.58113(17) 0.44275(11) 0.06918(14) 0.0253(5) Uani 1 1 d . . . . .
H2 H 0.5409 0.4019 0.0362 0.030 Uiso 1 1 calc R . . . .
C3 C 0.66405(17) 0.46764(12) 0.04596(15) 0.0279(5) Uani 1 1 d . . . . .
H3 H 0.6810 0.4443 -0.0043 0.034 Uiso 1 1 calc R . . . .
C4 C 0.72247(17) 0.52664(12) 0.09597(15) 0.0246(4) Uani 1 1 d . . . . .
H4 H 0.7786 0.5451 0.0796 0.030 Uiso 1 1 calc R . . . .
C5 C 0.69724(15) 0.55836(11) 0.17073(14) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.76036(15) 0.61647(11) 0.23566(14) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.83047(16) 0.66065(12) 0.21174(15) 0.0255(5) Uani 1 1 d . . . . .
H7 H 0.8378 0.6563 0.1502 0.031 Uiso 1 1 calc R . . . .
C8 C 0.88926(17) 0.71092(12) 0.27923(16) 0.0303(5) Uani 1 1 d . . . . .
H8 H 0.9374 0.7418 0.2645 0.036 Uiso 1 1 calc R . . . .
C9 C 0.87719(17) 0.71585(12) 0.36888(16) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.9183 0.7488 0.4173 0.035 Uiso 1 1 calc R . . . .
C10 C 0.80377(16) 0.67149(11) 0.38539(14) 0.0217(4) Uani 1 1 d . . . . .
H10 H 0.7944 0.6756 0.4460 0.026 Uiso 1 1 calc R . . . .
C11 C 0.56412(16) 0.69542(11) 0.46266(15) 0.0247(4) Uani 1 1 d . . . . .
H11 H 0.5499 0.7307 0.4119 0.030 Uiso 1 1 calc R . . . .
C12 C 0.55719(18) 0.71733(13) 0.55037(16) 0.0308(5) Uani 1 1 d . . . . .
H12 H 0.5383 0.7666 0.5593 0.037 Uiso 1 1 calc R . . . .
C13 C 0.57813(17) 0.66660(14) 0.62408(15) 0.0314(5) Uani 1 1 d . . . . .
H13 H 0.5751 0.6806 0.6851 0.038 Uiso 1 1 calc R . . . .
C14 C 0.60359(16) 0.59501(13) 0.60857(15) 0.0263(5) Uani 1 1 d . . . . .
H14 H 0.6177 0.5591 0.6586 0.032 Uiso 1 1 calc R . . . .
C15 C 0.60824(14) 0.57619(11) 0.51850(13) 0.0192(4) Uani 1 1 d . . . . .
C16 C 0.63301(14) 0.50077(11) 0.49421(14) 0.0197(4) Uani 1 1 d . . . . .
C17 C 0.65376(16) 0.44247(12) 0.55979(15) 0.0259(5) Uani 1 1 d . . . . .
H17 H 0.6515 0.4499 0.6228 0.031 Uiso 1 1 calc R . . . .
C18 C 0.67769(17) 0.37366(12) 0.53278(16) 0.0297(5) Uani 1 1 d . . . . .
H18 H 0.6919 0.3334 0.5769 0.036 Uiso 1 1 calc R . . . .
C19 C 0.68071(16) 0.36399(12) 0.44086(16) 0.0268(5) Uani 1 1 d . . . . .
H19 H 0.6982 0.3174 0.4209 0.032 Uiso 1 1 calc R . . . .
C20 C 0.65752(15) 0.42403(11) 0.37864(15) 0.0211(4) Uani 1 1 d . . . . .
H20 H 0.6584 0.4173 0.3150 0.025 Uiso 1 1 calc R . . . .
C21 C 0.47130(14) 0.71318(10) 0.19400(13) 0.0147(4) Uani 1 1 d . . . . .
C22 C 0.36621(14) 0.60188(10) 0.20188(13) 0.0144(4) Uani 1 1 d . . . . .
C23 C 0.38102(14) 0.66946(10) 0.16042(13) 0.0163(4) Uani 1 1 d . . . . .
C24 C 0.47559(14) 0.79259(10) 0.16788(13) 0.0154(4) Uani 1 1 d . . . . .
C25 C 0.25968(14) 0.57096(10) 0.17782(12) 0.0145(4) Uani 1 1 d . . . . .
C26 C 0.23972(15) 0.49745(10) 0.15030(13) 0.0172(4) Uani 1 1 d . . . . .
H26 H 0.2937 0.4675 0.1445 0.021 Uiso 1 1 calc R . . . .
C27 C 0.14220(15) 0.46673(10) 0.13109(13) 0.0185(4) Uani 1 1 d . . . . .
H27 H 0.1292 0.4168 0.1103 0.022 Uiso 1 1 calc R . . . .
C28 C 0.06420(15) 0.50994(11) 0.14268(13) 0.0181(4) Uani 1 1 d . . . . .
C29 C 0.08398(15) 0.58337(11) 0.17284(13) 0.0187(4) Uani 1 1 d . . . . .
H29 H 0.0311 0.6125 0.1822 0.022 Uiso 1 1 calc R . . . .
C30 C 0.18045(15) 0.61380(10) 0.18910(13) 0.0177(4) Uani 1 1 d . . . . .
H30 H 0.1929 0.6642 0.2081 0.021 Uiso 1 1 calc R . . . .
C31 C 0.39498(15) 0.84234(10) 0.15517(13) 0.0173(4) Uani 1 1 d . . . . .
H31 H 0.3312 0.8249 0.1579 0.021 Uiso 1 1 calc R . . . .
C32 C 0.40615(15) 0.91715(10) 0.13856(13) 0.0183(4) Uani 1 1 d . . . . .
H32 H 0.3503 0.9503 0.1298 0.022 Uiso 1 1 calc R . . . .
C33 C 0.49923(16) 0.94310(11) 0.13477(14) 0.0210(4) Uani 1 1 d . . . . .
C34 C 0.58144(16) 0.89418(11) 0.15066(15) 0.0240(4) Uani 1 1 d . . . . .
H34 H 0.6459 0.9120 0.1502 0.029 Uiso 1 1 calc R . . . .
C35 C 0.56985(15) 0.82017(11) 0.16703(14) 0.0208(4) Uani 1 1 d . . . . .
H35 H 0.6266 0.7875 0.1779 0.025 Uiso 1 1 calc R . . . .
C36 C -0.05709(17) 0.41058(12) 0.09938(15) 0.0271(5) Uani 1 1 d . . . . .
H36A H -0.0514 0.4027 0.0357 0.041 Uiso 1 1 calc GR . . . .
H36B H -0.1276 0.3993 0.0961 0.041 Uiso 1 1 calc GR . . . .
H36C H -0.0084 0.3781 0.1469 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.43063(18) 1.06275(11) 0.08416(16) 0.0281(5) Uani 1 1 d . . . . .
H37A H 0.3767 1.0400 0.0291 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.4513 1.1101 0.0641 0.042 Uiso 1 1 calc GR . . . .
H37C H 0.4039 1.0712 0.1367 0.042 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.34050(4) 0.29773(3) 0.08334(4) 0.02357(11) Uani 1 1 d . . . . .
O3 O 0.37612(15) 0.27884(13) 0.00655(13) 0.0585(6) Uani 1 1 d . . . . .
O4 O 0.35629(14) 0.23651(9) 0.14894(13) 0.0467(5) Uani 1 1 d . . . . .
O5 O 0.39854(13) 0.35937(8) 0.13645(13) 0.0385(4) Uani 1 1 d . . . . .
O6 O 0.23241(12) 0.31586(9) 0.04375(12) 0.0351(4) 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
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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 162.39(6) . . ?
O1 Co1 N2 93.02(6) . . ?
O1 Co1 N3 91.67(6) . . ?
O1 Co1 N4 94.73(5) . . ?
O2 Co1 O1 85.80(5) . . ?
O2 Co1 N1 81.29(6) . . ?
O2 Co1 N2 97.13(6) . . ?
O2 Co1 N3 90.26(6) . . ?
O2 Co1 N4 167.23(6) . . ?
N2 Co1 N1 76.85(6) . . ?
N2 Co1 N3 171.51(6) . . ?
N2 Co1 N4 95.58(6) . . ?
N3 Co1 N1 100.28(6) . . ?
N4 Co1 N1 100.51(6) . . ?
N4 Co1 N3 76.98(6) . . ?
C22 O1 Co1 128.22(12) . . ?
C21 O2 Co1 131.73(12) . . ?
C28 O7 C36 117.40(16) . . ?
C33 O8 C37 116.66(16) . . ?
C6 N1 Co1 112.12(12) . . ?
C10 N1 Co1 125.58(13) . . ?
C10 N1 C6 117.93(17) . . ?
C1 N2 Co1 125.27(13) . . ?
C1 N2 C5 118.62(17) . . ?
C5 N2 Co1 115.92(13) . . ?
C11 N3 Co1 125.14(13) . . ?
C11 N3 C15 118.78(17) . . ?
C15 N3 Co1 115.91(13) . . ?
C16 N4 Co1 115.64(13) . . ?
C20 N4 Co1 126.17(13) . . ?
C20 N4 C16 118.18(16) . . ?
N2 C1 H1 118.4 . . ?
N2 C1 C2 123.12(19) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.98(19) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.94(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.60(19) . . ?
C5 C4 H4 120.7 . . ?
N2 C5 C4 121.65(18) . . ?
N2 C5 C6 114.89(16) . . ?
C4 C5 C6 123.38(18) . . ?
N1 C6 C5 114.79(16) . . ?
N1 C6 C7 122.03(18) . . ?
C7 C6 C5 123.18(18) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.72(19) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 H9 121.0 . . ?
N1 C10 C9 123.84(19) . . ?
N1 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N3 C11 H11 118.8 . . ?
N3 C11 C12 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.35(19) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 121.47(19) . . ?
N3 C15 C16 115.38(16) . . ?
C14 C15 C16 123.15(18) . . ?
N4 C16 C15 115.99(16) . . ?
N4 C16 C17 121.40(19) . . ?
C17 C16 C15 122.60(18) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.60(19) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.28(19) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(2) . . ?
C20 C19 H19 120.9 . . ?
N4 C20 C19 123.36(19) . . ?
N4 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
O2 C21 C23 121.59(16) . . ?
O2 C21 C24 114.49(16) . . ?
C23 C21 C24 123.86(16) . . ?
O1 C22 C23 124.29(17) . . ?
O1 C22 C25 115.70(15) . . ?
C23 C22 C25 119.96(16) . . ?
C21 C23 Cl1 117.96(14) . . ?
C22 C23 Cl1 116.87(14) . . ?
C22 C23 C21 125.15(17) . . ?
C31 C24 C21 123.62(17) . . ?
C31 C24 C35 118.19(17) . . ?
C35 C24 C21 117.77(16) . . ?
C26 C25 C22 120.34(16) . . ?
C26 C25 C30 118.74(17) . . ?
C30 C25 C22 120.78(16) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.37(17) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.24(17) . . ?
C28 C27 H27 120.4 . . ?
O7 C28 C27 124.84(18) . . ?
O7 C28 C29 115.18(17) . . ?
C27 C28 C29 119.97(17) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.18(18) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.46(17) . . ?
C29 C30 H30 119.8 . . ?
C24 C31 H31 119.4 . . ?
C32 C31 C24 121.21(18) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.75(18) . . ?
C33 C32 H32 120.1 . . ?
O8 C33 C32 124.73(18) . . ?
O8 C33 C34 115.84(18) . . ?
C32 C33 C34 119.43(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.49(19) . . ?
C35 C34 H34 119.8 . . ?
C24 C35 H35 119.6 . . ?
C34 C35 C24 120.85(18) . . ?
C34 C35 H35 119.6 . . ?
O7 C36 H36A 109.5 . . ?
O7 C36 H36B 109.5 . . ?
O7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 Cl2 O4 109.72(13) . . ?
O3 Cl2 O5 109.71(12) . . ?
O3 Cl2 O6 109.26(11) . . ?
O4 Cl2 O6 109.94(10) . . ?
O5 Cl2 O4 107.83(10) . . ?
O5 Cl2 O6 110.36(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0577(13) . ?
Co1 O2 2.0286(13) . ?
Co1 N1 2.1544(16) . ?
Co1 N2 2.1040(15) . ?
Co1 N3 2.1307(16) . ?
Co1 N4 2.1269(16) . ?
Cl1 C23 1.7597(19) . ?
O1 C22 1.272(2) . ?
O2 C21 1.267(2) . ?
O7 C28 1.362(2) . ?
O7 C36 1.431(2) . ?
O8 C33 1.360(2) . ?
O8 C37 1.429(3) . ?
N1 C6 1.356(2) . ?
N1 C10 1.330(2) . ?
N2 C1 1.336(2) . ?
N2 C5 1.352(2) . ?
N3 C11 1.337(3) . ?
N3 C15 1.349(2) . ?
N4 C16 1.351(2) . ?
N4 C20 1.344(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.483(3) . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C15 C16 1.480(3) . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C23 1.413(3) . ?
C21 C24 1.493(2) . ?
C22 C23 1.412(3) . ?
C22 C25 1.497(3) . ?
C24 C31 1.393(3) . ?
C24 C35 1.399(3) . ?
C25 C26 1.389(3) . ?
C25 C30 1.398(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 C29 1.396(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C33 C34 1.393(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl2 O3 1.4248(18) . ?
Cl2 O4 1.4354(17) . ?
Cl2 O5 1.4352(15) . ?
Cl2 O6 1.4392(16) . ?
