#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713392.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_7713392
loop_
_publ_author_name
'Podder, Nirmalya'
'Saha, Anannya'
'Barman, Suman K.'
'Mandal, Sukanta'
_publ_section_title
;
 Flavonol dioxygenation catalysed by cobalt(II) complexes supported with
 3N(COO) and 4N donor ligands: a comparative study to assess the
 carboxylate effects on quercetin 2,4-dioxygenase-like reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00833A
_journal_year                    2023
_chemical_formula_moiety         'C40 H33 Co N4 O3, Cl O4, 1.5(H2 O)'
_chemical_formula_sum            'C40 H36 Cl Co N4 O8.5'
_chemical_formula_weight         803.08
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.25(2)
_cell_angle_beta                 104.03(2)
_cell_angle_gamma                105.307(18)
_cell_formula_units_Z            2
_cell_length_a                   11.329(9)
_cell_length_b                   12.326(10)
_cell_length_c                   15.020(12)
_cell_measurement_reflns_used    7959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.428
_cell_measurement_theta_min      2.084
_cell_volume                     1946(3)
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Saint Plus'
_computing_molecular_graphics    'Mercury 2020.3.0'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30844
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.084
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0536
_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)+(0.1011P)²+0.4180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5901
_reflns_number_total             7959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00833a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H66 Cl2 Co2 N8 O17'
_cod_original_formula_weight         1600.16
_cod_original_formula_moiety         '2(C40 H33 Co N4 O3), 2(Cl O4), 3(O)'
_cod_original_formula_units_Z            1
_cod_database_code               7713392
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.99355(4) 0.26807(3) 0.70593(2) 0.05202(15) Uani 1 1 d . . . . .
Cl1 Cl 0.61766(8) 0.75435(7) 0.55900(7) 0.0739(2) Uani 1 1 d . . . . .
O1 O 1.04362(19) 0.14849(17) 0.77594(12) 0.0549(5) Uani 1 1 d . . . . .
O2 O 1.0461(2) 0.35230(18) 0.84489(14) 0.0645(5) Uani 1 1 d . . . . .
N4 N 0.9449(2) 0.1671(2) 0.57598(15) 0.0539(6) Uani 1 1 d . . . . .
O3 O 1.1779(2) 0.1477(2) 1.02103(13) 0.0645(6) Uani 1 1 d . . . . .
N3 N 0.7834(2) 0.1847(2) 0.68690(16) 0.0541(6) Uani 1 1 d . . . . .
N2 N 0.9108(3) 0.3895(2) 0.65111(16) 0.0579(6) Uani 1 1 d . . . . .
C33 C 1.0877(2) 0.1797(3) 0.86658(18) 0.0511(6) Uani 1 1 d . . . . .
C18 C 1.0169(3) 0.1733(3) 0.5174(2) 0.0589(7) Uani 1 1 d . . . . .
H18 H 1.099929 0.220287 0.536205 0.071 Uiso 1 1 calc R U . . .
N1 N 1.1538(3) 0.4011(2) 0.68242(18) 0.0674(7) Uani 1 1 d . . . . .
C34 C 1.0889(3) 0.2919(3) 0.90059(19) 0.0545(7) Uani 1 1 d . . . . .
C32 C 1.1269(3) 0.1085(3) 0.92839(17) 0.0525(6) Uani 1 1 d . . . . .
C31 C 1.1224(3) -0.0108(3) 0.9083(2) 0.0559(7) Uani 1 1 d . . . . .
C14 C 0.8260(3) 0.0982(3) 0.5492(2) 0.0640(8) Uani 1 1 d . . . . .
C11 C 0.7850(3) 0.3699(3) 0.6285(2) 0.0621(8) Uani 1 1 d . . . . .
C26 C 1.0512(3) -0.0751(3) 0.8237(2) 0.0654(8) Uani 1 1 d . . . . .
H26 H 1.006364 -0.041948 0.778203 0.079 Uiso 1 1 calc R U . . .
C40 C 1.1404(3) 0.3286(3) 0.9992(2) 0.0625(8) Uani 1 1 d . . . . .
C7 C 0.9857(4) 0.4861(2) 0.6335(2) 0.0664(9) Uani 1 1 d . . . . .
C39 C 1.1850(3) 0.2552(3) 1.0549(2) 0.0646(8) Uani 1 1 d . . . . .
C19 C 0.7673(3) 0.1590(3) 0.7798(2) 0.0659(8) Uani 1 1 d . . . . .
H19A H 0.792959 0.230471 0.819770 0.079 Uiso 1 1 calc R U . . .
H19B H 0.826160 0.116837 0.805009 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7570(4) 0.0805(3) 0.6247(2) 0.0770(10) Uani 1 1 d . . . . .
H13A H 0.666343 0.052317 0.596209 0.092 Uiso 1 1 calc R U . . .
H13B H 0.782478 0.023469 0.660407 0.092 Uiso 1 1 calc R U . . .
C15 C 0.7751(4) 0.0382(4) 0.4614(2) 0.0865(12) Uani 1 1 d . . . . .
H15 H 0.690883 -0.006096 0.443120 0.104 Uiso 1 1 calc R U . . .
C20 C 0.6371(3) 0.0934(3) 0.7862(2) 0.0609(7) Uani 1 1 d . . . . .
C38 C 1.2386(4) 0.2868(4) 1.1502(2) 0.0824(11) Uani 1 1 d . . . . .
H38 H 1.269277 0.236723 1.186883 0.099 Uiso 1 1 calc R U . . .
C30 C 1.1868(4) -0.0638(4) 0.9753(2) 0.0788(10) Uani 1 1 d . . . . .
H30 H 1.234351 -0.023054 1.032544 0.095 Uiso 1 1 calc R U . . .
C17 C 0.9737(4) 0.1129(3) 0.4296(2) 0.0704(9) Uani 1 1 d . . . . .
H17 H 1.027032 0.118319 0.390700 0.084 Uiso 1 1 calc R U . . .
C16 C 0.8509(4) 0.0449(4) 0.4013(2) 0.0856(12) Uani 1 1 d . . . . .
H16 H 0.819089 0.003954 0.342424 0.103 Uiso 1 1 calc R U . . .
C27 C 1.0466(4) -0.1879(3) 0.8068(3) 0.0770(10) Uani 1 1 d . . . . .
H27 H 0.999560 -0.229285 0.749687 0.092 Uiso 1 1 calc R U . . .
C10 C 0.7276(4) 0.4471(3) 0.5863(2) 0.0786(10) Uani 1 1 d . . . . .
H10 H 0.639881 0.433204 0.570923 0.094 Uiso 1 1 calc R U . . .
C6 C 1.1224(4) 0.4948(3) 0.6570(2) 0.0739(10) Uani 1 1 d . . . . .
C37 C 1.2452(5) 0.3916(4) 1.1883(3) 0.0970(14) Uani 1 1 d . . . . .
H37 H 1.282240 0.413770 1.251345 0.116 Uiso 1 1 calc R U . . .
C2 C 1.2764(4) 0.4002(4) 0.7010(3) 0.0849(11) Uani 1 1 d . . . . .
C21 C 0.5947(4) -0.0221(4) 0.7677(3) 0.0878(11) Uani 1 1 d . . . . .
H21 H 0.644225 -0.061282 0.746312 0.105 Uiso 1 1 calc R U . . .
O4 O 0.5313(3) 0.8175(3) 0.5554(3) 0.1279(14) Uani 1 1 d . . . . .
C8 C 0.9349(6) 0.5653(3) 0.5918(3) 0.0952(13) Uani 1 1 d . . . . .
H8 H 0.987086 0.631652 0.579700 0.114 Uiso 1 1 calc R U . . .
C12 C 0.7087(4) 0.2605(3) 0.6480(4) 0.1001(15) Uani 1 1 d . . . . .
H12A H 0.662002 0.276295 0.691051 0.120 Uiso 1 1 calc R U . . .
H12B H 0.647048 0.221109 0.590989 0.120 Uiso 1 1 calc R U . . .
C35 C 1.1454(4) 0.4358(3) 1.0397(3) 0.0800(10) Uani 1 1 d . . . . .
H35 H 1.114129 0.485981 1.003467 0.096 Uiso 1 1 calc R U . . .
C28 C 1.1099(4) -0.2396(4) 0.8726(3) 0.0858(11) Uani 1 1 d . . . . .
H28 H 1.105832 -0.315554 0.860889 0.103 Uiso 1 1 calc R U . . .
C29 C 1.1804(5) -0.1766(4) 0.9572(3) 0.0942(13) Uani 1 1 d . . . . .
H29 H 1.224000 -0.210944 1.002434 0.113 Uiso 1 1 calc R U . . .
O6 O 0.5753(4) 0.6476(4) 0.5894(4) 0.1627(19) Uani 1 1 d . . . . .
C22 C 0.4786(6) -0.0821(4) 0.7805(4) 0.1139(17) Uani 1 1 d . . . . .
H22 H 0.451138 -0.160760 0.767218 0.137 Uiso 1 1 calc R U . . .
C36 C 1.1972(5) 0.4661(4) 1.1340(3) 0.1031(15) Uani 1 1 d . . . . .
H36 H 1.200075 0.536714 1.161376 0.124 Uiso 1 1 calc R U . . .
C25 C 0.5614(4) 0.1475(4) 0.8194(3) 0.0949(13) Uani 1 1 d . . . . .
H25 H 0.588163 0.226044 0.833947 0.114 Uiso 1 1 calc R U . . .
C9 C 0.8049(6) 0.5451(4) 0.5680(3) 0.1022(15) Uani 1 1 d . . . . .
H9 H 0.769001 0.598052 0.539261 0.123 Uiso 1 1 calc R U . . .
C1 C 1.3090(4) 0.2971(5) 0.7297(3) 0.1037(14) Uani 1 1 d . . . . .
H1A H 1.398793 0.309075 0.740409 0.156 Uiso 1 1 calc R U . . .
H1B H 1.285099 0.280456 0.785665 0.156 Uiso 1 1 calc R U . . .
H1C H 1.264315 0.234588 0.681866 0.156 Uiso 1 1 calc R U . . .
O5 O 0.7368(3) 0.8118(3) 0.6195(4) 0.1474(16) Uani 1 1 d . . . . .
C5 C 1.2147(6) 0.5934(3) 0.6514(4) 0.1097(17) Uani 1 1 d . . . . .
H5 H 1.192196 0.658700 0.636264 0.132 Uiso 1 1 calc R U . . .
C24 C 0.4455(5) 0.0860(5) 0.8314(4) 0.1191(18) Uani 1 1 d . . . . .
H24 H 0.395432 0.124301 0.853163 0.143 Uiso 1 1 calc R U . . .
C3 C 1.3695(4) 0.4968(5) 0.6915(4) 0.1135(18) Uani 1 1 d . . . . .
H3 H 1.453340 0.495421 0.701091 0.136 Uiso 1 1 calc R U . . .
O7 O 0.6328(6) 0.7332(5) 0.4737(3) 0.186(2) Uani 1 1 d . . . . .
C23 C 0.4050(4) -0.0261(5) 0.8125(4) 0.1072(15) Uani 1 1 d . . . . .
H23 H 0.327288 -0.066072 0.820858 0.129 Uiso 1 1 calc R U . . .
C4 C 1.3370(6) 0.5921(5) 0.6683(4) 0.131(2) Uani 1 1 d . . . . .
H4 H 1.399189 0.656600 0.664062 0.158 Uiso 1 1 calc R U . . .
O1W O 0.500000 0.500000 0.000000 0.278(7) Uani 1 2 d S . P . .
O2W O 0.5471(11) 0.3745(12) 0.0355(8) 0.373(7) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N2 166.53(9) . . ?
O1 Co1 N4 93.26(10) . . ?
N2 Co1 N4 93.59(11) . . ?
O1 Co1 O2 79.83(10) . . ?
N2 Co1 O2 93.03(10) . . ?
N4 Co1 O2 173.04(8) . . ?
O1 Co1 N1 114.74(12) . . ?
N2 Co1 N1 75.91(13) . . ?
N4 Co1 N1 96.70(10) . . ?
O2 Co1 N1 87.00(10) . . ?
O1 Co1 N3 92.88(9) . . ?
N2 Co1 N3 77.08(11) . . ?
N4 Co1 N3 79.00(10) . . ?
O2 Co1 N3 100.42(9) . . ?
N1 Co1 N3 152.31(11) . . ?
O7 Cl1 O4 110.1(3) . . ?
O7 Cl1 O5 108.7(4) . . ?
O4 Cl1 O5 111.5(2) . . ?
O7 Cl1 O6 106.8(4) . . ?
O4 Cl1 O6 112.1(3) . . ?
O5 Cl1 O6 107.5(3) . . ?
C33 O1 Co1 113.81(18) . . ?
C34 O2 Co1 110.05(19) . . ?
C18 N4 C14 118.5(3) . . ?
C18 N4 Co1 126.2(2) . . ?
C14 N4 Co1 115.1(2) . . ?
C39 O3 C32 121.0(2) . . ?
C13 N3 C12 113.0(3) . . ?
C13 N3 C19 111.1(2) . . ?
C12 N3 C19 111.5(3) . . ?
C13 N3 Co1 103.5(2) . . ?
C12 N3 Co1 110.4(2) . . ?
C19 N3 Co1 106.85(17) . . ?
C11 N2 C7 120.3(3) . . ?
C11 N2 Co1 120.7(2) . . ?
C7 N2 Co1 118.9(2) . . ?
O1 C33 C32 123.2(3) . . ?
O1 C33 C34 116.9(2) . . ?
C32 C33 C34 119.9(2) . . ?
N4 C18 C17 122.9(3) . . ?
N4 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C6 N1 C2 119.8(3) . . ?
C6 N1 Co1 113.3(2) . . ?
C2 N1 Co1 126.4(3) . . ?
O2 C34 C33 119.2(3) . . ?
O2 C34 C40 123.2(3) . . ?
C33 C34 C40 117.6(3) . . ?
O3 C32 C33 120.3(3) . . ?
O3 C32 C31 111.7(2) . . ?
C33 C32 C31 127.9(2) . . ?
C30 C31 C26 118.1(3) . . ?
C30 C31 C32 120.3(3) . . ?
C26 C31 C32 121.6(3) . . ?
N4 C14 C15 121.8(3) . . ?
N4 C14 C13 115.4(3) . . ?
C15 C14 C13 122.5(3) . . ?
N2 C11 C10 121.5(3) . . ?
N2 C11 C12 117.2(3) . . ?
C10 C11 C12 121.3(3) . . ?
C27 C26 C31 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C31 C26 H26 119.7 . . ?
C39 C40 C35 119.0(3) . . ?
C39 C40 C34 118.6(3) . . ?
C35 C40 C34 122.4(3) . . ?
N2 C7 C8 121.1(4) . . ?
N2 C7 C6 115.0(3) . . ?
C8 C7 C6 123.8(3) . . ?
O3 C39 C40 122.3(3) . . ?
O3 C39 C38 116.4(3) . . ?
C40 C39 C38 121.3(3) . . ?
N3 C19 C20 118.2(3) . . ?
N3 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
N3 C19 H19B 107.8 . . ?
C20 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
N3 C13 C14 112.6(3) . . ?
N3 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C21 C20 C25 117.3(4) . . ?
C21 C20 C19 121.6(3) . . ?
C25 C20 C19 120.8(3) . . ?
C37 C38 C39 119.1(4) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
N1 C6 C5 121.4(4) . . ?
N1 C6 C7 116.1(3) . . ?
C5 C6 C7 122.5(4) . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
N1 C2 C3 119.5(5) . . ?
N1 C2 C1 119.0(3) . . ?
C3 C2 C1 121.5(4) . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N3 C12 C11 114.6(3) . . ?
N3 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C36 C35 C40 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C40 C35 H35 120.3 . . ?
C27 C28 C29 118.8(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C20 C25 C24 120.7(4) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
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 1.982(2) . ?
Co1 N2 2.075(3) . ?
Co1 N4 2.122(3) . ?
Co1 O2 2.148(3) . ?
Co1 N1 2.217(3) . ?
Co1 N3 2.270(3) . ?
Cl1 O7 1.354(4) . ?
Cl1 O4 1.395(3) . ?
Cl1 O5 1.406(3) . ?
Cl1 O6 1.418(4) . ?
O1 C33 1.327(3) . ?
O2 C34 1.247(4) . ?
N4 C18 1.331(4) . ?
N4 C14 1.338(4) . ?
O3 C39 1.367(4) . ?
O3 C32 1.375(3) . ?
N3 C13 1.462(4) . ?
N3 C12 1.473(4) . ?
N3 C19 1.491(4) . ?
N2 C11 1.333(4) . ?
N2 C7 1.349(4) . ?
C33 C32 1.388(4) . ?
C33 C34 1.442(4) . ?
C18 C17 1.384(5) . ?
C18 H18 0.9300 . ?
N1 C6 1.344(5) . ?
N1 C2 1.351(5) . ?
C34 C40 1.451(4) . ?
C32 C31 1.469(4) . ?
C31 C30 1.395(4) . ?
C31 C26 1.395(4) . ?
C14 C15 1.383(5) . ?
C14 C13 1.519(5) . ?
C11 C10 1.387(4) . ?
C11 C12 1.486(5) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C40 C39 1.377(5) . ?
C40 C35 1.404(5) . ?
C7 C8 1.366(5) . ?
C7 C6 1.476(6) . ?
C39 C38 1.399(4) . ?
C19 C20 1.512(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C20 C21 1.365(5) . ?
C20 C25 1.378(5) . ?
C38 C37 1.359(6) . ?
C38 H38 0.9300 . ?
C30 C29 1.381(6) . ?
C30 H30 0.9300 . ?
C17 C16 1.369(5) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C27 C28 1.366(5) . ?
C27 H27 0.9300 . ?
C10 C9 1.377(6) . ?
C10 H10 0.9300 . ?
C6 C5 1.400(5) . ?
C37 C36 1.392(7) . ?
C37 H37 0.9300 . ?
C2 C3 1.407(6) . ?
C2 C1 1.473(6) . ?
C21 C22 1.393(6) . ?
C21 H21 0.9300 . ?
C8 C9 1.379(7) . ?
C8 H8 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C35 C36 1.383(6) . ?
C35 H35 0.9300 . ?
C28 C29 1.387(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C22 C23 1.366(7) . ?
C22 H22 0.9300 . ?
C36 H36 0.9300 . ?
C25 C24 1.392(6) . ?
C25 H25 0.9300 . ?
C9 H9 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 C4 1.352(8) . ?
C5 H5 0.9300 . ?
C24 C23 1.326(7) . ?
C24 H24 0.9300 . ?
C3 C4 1.360(8) . ?
C3 H3 0.9300 . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C33 C32 179.4(2) . . . . ?
Co1 O1 C33 C34 2.0(3) . . . . ?
C14 N4 C18 C17 0.9(5) . . . . ?
Co1 N4 C18 C17 -173.1(2) . . . . ?
Co1 O2 C34 C33 -4.4(3) . . . . ?
Co1 O2 C34 C40 175.8(2) . . . . ?
O1 C33 C34 O2 1.9(4) . . . . ?
C32 C33 C34 O2 -175.6(3) . . . . ?
O1 C33 C34 C40 -178.2(2) . . . . ?
C32 C33 C34 C40 4.3(4) . . . . ?
C39 O3 C32 C33 3.4(4) . . . . ?
C39 O3 C32 C31 -176.9(3) . . . . ?
O1 C33 C32 O3 176.6(2) . . . . ?
C34 C33 C32 O3 -6.0(4) . . . . ?
O1 C33 C32 C31 -3.0(5) . . . . ?
C34 C33 C32 C31 174.3(3) . . . . ?
O3 C32 C31 C30 -11.6(4) . . . . ?
C33 C32 C31 C30 168.1(3) . . . . ?
O3 C32 C31 C26 166.3(3) . . . . ?
C33 C32 C31 C26 -14.0(5) . . . . ?
C18 N4 C14 C15 -3.1(5) . . . . ?
Co1 N4 C14 C15 171.5(3) . . . . ?
C18 N4 C14 C13 170.3(3) . . . . ?
Co1 N4 C14 C13 -15.0(4) . . . . ?
C7 N2 C11 C10 0.2(5) . . . . ?
Co1 N2 C11 C10 -175.8(2) . . . . ?
C7 N2 C11 C12 178.6(3) . . . . ?
Co1 N2 C11 C12 2.6(4) . . . . ?
C30 C31 C26 C27 -1.0(5) . . . . ?
C32 C31 C26 C27 -178.9(3) . . . . ?
O2 C34 C40 C39 179.8(3) . . . . ?
C33 C34 C40 C39 -0.1(4) . . . . ?
O2 C34 C40 C35 0.2(5) . . . . ?
C33 C34 C40 C35 -179.6(3) . . . . ?
C11 N2 C7 C8 -0.4(5) . . . . ?
Co1 N2 C7 C8 175.7(3) . . . . ?
C11 N2 C7 C6 -176.7(3) . . . . ?
Co1 N2 C7 C6 -0.7(3) . . . . ?
C32 O3 C39 C40 1.0(4) . . . . ?
C32 O3 C39 C38 -179.9(3) . . . . ?
C35 C40 C39 O3 177.0(3) . . . . ?
C34 C40 C39 O3 -2.6(5) . . . . ?
C35 C40 C39 C38 -2.1(5) . . . . ?
C34 C40 C39 C38 178.4(3) . . . . ?
C13 N3 C19 C20 -62.6(4) . . . . ?
C12 N3 C19 C20 64.5(4) . . . . ?
Co1 N3 C19 C20 -174.8(2) . . . . ?
C12 N3 C13 C14 79.7(4) . . . . ?
C19 N3 C13 C14 -154.0(3) . . . . ?
Co1 N3 C13 C14 -39.7(3) . . . . ?
N4 C14 C13 N3 39.6(5) . . . . ?
C15 C14 C13 N3 -147.0(4) . . . . ?
N4 C14 C15 C16 3.4(6) . . . . ?
C13 C14 C15 C16 -169.6(4) . . . . ?
N3 C19 C20 C21 82.4(4) . . . . ?
N3 C19 C20 C25 -103.8(4) . . . . ?
O3 C39 C38 C37 -178.3(4) . . . . ?
C40 C39 C38 C37 0.8(6) . . . . ?
C26 C31 C30 C29 0.6(5) . . . . ?
C32 C31 C30 C29 178.6(3) . . . . ?
N4 C18 C17 C16 1.0(5) . . . . ?
C18 C17 C16 C15 -0.7(6) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C31 C26 C27 C28 0.9(6) . . . . ?
N2 C11 C10 C9 0.3(5) . . . . ?
C12 C11 C10 C9 -178.0(4) . . . . ?
C2 N1 C6 C5 -1.6(5) . . . . ?
Co1 N1 C6 C5 171.2(3) . . . . ?
C2 N1 C6 C7 176.9(3) . . . . ?
Co1 N1 C6 C7 -10.3(4) . . . . ?
N2 C7 C6 N1 7.7(4) . . . . ?
C8 C7 C6 N1 -168.6(3) . . . . ?
N2 C7 C6 C5 -173.9(3) . . . . ?
C8 C7 C6 C5 9.9(6) . . . . ?
C39 C38 C37 C36 1.2(7) . . . . ?
C6 N1 C2 C3 -1.4(5) . . . . ?
Co1 N1 C2 C3 -173.1(3) . . . . ?
C6 N1 C2 C1 179.3(3) . . . . ?
Co1 N1 C2 C1 7.6(5) . . . . ?
C25 C20 C21 C22 1.2(6) . . . . ?
C19 C20 C21 C22 175.1(4) . . . . ?
N2 C7 C8 C9 0.1(6) . . . . ?
C6 C7 C8 C9 176.2(4) . . . . ?
C13 N3 C12 C11 -114.0(4) . . . . ?
C19 N3 C12 C11 120.0(4) . . . . ?
Co1 N3 C12 C11 1.4(5) . . . . ?
N2 C11 C12 N3 -2.6(6) . . . . ?
C10 C11 C12 N3 175.8(3) . . . . ?
C39 C40 C35 C36 1.4(6) . . . . ?
C34 C40 C35 C36 -179.1(3) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C31 C30 C29 C28 -0.2(7) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C40 C35 C36 C37 0.6(7) . . . . ?
C38 C37 C36 C35 -2.0(7) . . . . ?
C21 C20 C25 C24 -1.4(7) . . . . ?
C19 C20 C25 C24 -175.4(4) . . . . ?
C11 C10 C9 C8 -0.6(6) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
N1 C6 C5 C4 2.7(7) . . . . ?
C7 C6 C5 C4 -175.7(4) . . . . ?
C20 C25 C24 C23 0.8(9) . . . . ?
N1 C2 C3 C4 3.3(7) . . . . ?
C1 C2 C3 C4 -177.5(5) . . . . ?
C25 C24 C23 C22 0.0(9) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C6 C5 C4 C3 -0.8(8) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?
