#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/19/7121910.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_7121910
loop_
_publ_author_name
'Leconte, Nicolas'
'du Moulinet d'Hardemare, Amaury'
'Philouze, Christian'
'Thomas, Fabrice'
_publ_section_title
;
 A highly active diradical cobalt(iii) catalyst for the cycloisomerization
 of alkynoic acids.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8241
_journal_page_last               8244
_journal_paper_doi               10.1039/c8cc04459g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C36 H49 Co N4 O2, H2 O, 0.25(C3 H3)'
_chemical_formula_sum            'C36.75 H51.75 Co N4 O3'
_chemical_formula_weight         656.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-06-01
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-01 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                107.28(3)
_cell_angle_beta                 110.92(3)
_cell_angle_gamma                97.29(3)
_cell_formula_units_Z            2
_cell_length_a                   10.455(2)
_cell_length_b                   14.036(3)
_cell_length_c                   14.199(3)
_cell_measurement_reflns_used    21656
_cell_measurement_temperature    200
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      2.317
_cell_volume                     1793.9(9)
_computing_cell_refinement       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Incoatec Bruker AXS enraf noniusKappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21656
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.317
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.487242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1811 before and 0.0848 after correction.
The Ratio of minimum to maximum transmission is 0.4872.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       needle
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0733
_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)+(0.0786P)²+4.5342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4872
_reflns_number_total             6175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc04459g2.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 7121910--7121912.cif.'
_cod_original_cell_volume        1794.2(8)
_cod_database_code               7121910
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H3B-O3
 0.85 with sigma of 0.02
 H3A-H3B
 1.38 with sigma of 0.02
3. Others
 Fixed Sof: C37(0.25) H37(0.25) C38(0.25) H38(0.25) C39(0.25) H39(0.25)
4.a Free rotating group:
 O3(H3A)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C18(H18), C11(H11), C17(H17), C5(H5), C9(H9), C16(H16),
 C3(H3), C15(H15), C37(H37), C38(H38), C39(H39)
4.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C28(H28A,H28B,H28C), C20(H20A,
 H20B,H20C), C34(H34A,H34B,H34C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C),
 C21(H21A,H21B,H21C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_occupancy
Co1 Co 0.61981(6) 0.28240(5) 0.66439(5) 0.0414(2) Uani 1 1 d . .
N1 N 0.7002(4) 0.4223(3) 0.7154(3) 0.0420(9) Uani 1 1 d . .
H1 H 0.726779 0.462026 0.783673 0.050 Uiso 1 1 calc R .
N2 N 0.5873(4) 0.2925(3) 0.5301(3) 0.0422(9) Uani 1 1 d . .
C23 C 0.7585(5) 0.5419(4) 0.3829(4) 0.0522(12) Uani 1 1 d . .
N4 N 0.5790(4) 0.2718(3) 0.7788(3) 0.0465(9) Uani 1 1 d . .
H4 H 0.623102 0.319137 0.844653 0.056 Uiso 1 1 calc R .
C25 C 0.7077(7) 0.6381(6) 0.3805(6) 0.0797(19) Uani 1 1 d . .
H25A H 0.718070 0.656280 0.321555 0.120 Uiso 1 1 calc GR .
H25B H 0.764595 0.695435 0.449824 0.120 Uiso 1 1 calc GR .
H25C H 0.607772 0.624815 0.368421 0.120 Uiso 1 1 calc GR .
C18 C 0.4689(5) 0.1758(4) 0.3328(4) 0.0532(12) Uani 1 1 d . .
H18 H 0.503178 0.226653 0.309681 0.064 Uiso 1 1 calc R .
C29 C 0.4731(7) 0.3334(5) 0.9690(5) 0.0743(18) Uani 1 1 d . .
H29A H 0.375124 0.327617 0.921927 0.112 Uiso 1 1 calc GR .
H29B H 0.538559 0.374676 0.952248 0.112 Uiso 1 1 calc GR .
H29C H 0.489735 0.366916 1.045069 0.112 Uiso 1 1 calc GR .
C11 C 0.3239(5) 0.0724(4) 0.7828(4) 0.0527(12) Uani 1 1 d . .
H11 H 0.292072 0.051528 0.830223 0.063 Uiso 1 1 calc R .
N3 N 0.4767(4) 0.1621(3) 0.5859(3) 0.0426(9) Uani 1 1 d . .
C10 C 0.2547(5) 0.0093(4) 0.6705(4) 0.0522(12) Uani 1 1 d . .
C17 C 0.3885(6) 0.0795(4) 0.2561(4) 0.0588(13) Uani 1 1 d . .
H17 H 0.367663 0.064590 0.181654 0.071 Uiso 1 1 calc R .
C12 C 0.4311(5) 0.1596(4) 0.8282(4) 0.0502(12) Uani 1 1 d . .
C5 C 0.7919(5) 0.5836(4) 0.5784(4) 0.0477(11) Uani 1 1 d . .
H5 H 0.837758 0.651856 0.590742 0.057 Uiso 1 1 calc R .
C24 C 0.9171(6) 0.5646(4) 0.4077(5) 0.0585(13) Uani 1 1 d . .
H24A H 0.970962 0.619339 0.479401 0.088 Uiso 1 1 calc GR .
H24B H 0.932434 0.586952 0.352582 0.088 Uiso 1 1 calc GR .
H24C H 0.949196 0.501796 0.406987 0.088 Uiso 1 1 calc GR .
C13 C 0.5016(5) 0.2010(3) 0.4421(4) 0.0418(10) Uani 1 1 d . .
C4 C 0.7346(5) 0.5097(4) 0.4699(4) 0.0482(11) Uani 1 1 d . .
C32 C 0.1964(7) -0.1606(5) 0.6850(7) 0.083(2) Uani 1 1 d . .
H32A H 0.242358 -0.124712 0.764016 0.124 Uiso 1 1 calc GR .
H32B H 0.266205 -0.184039 0.658963 0.124 Uiso 1 1 calc GR .
H32C H 0.119700 -0.220369 0.666149 0.124 Uiso 1 1 calc GR .
C6 C 0.7864(5) 0.5644(4) 0.6647(4) 0.0445(11) Uani 1 1 d . .
C9 C 0.2998(5) 0.0373(4) 0.6018(4) 0.0496(11) Uani 1 1 d . .
H9 H 0.253147 -0.002068 0.526115 0.060 Uiso 1 1 calc R .
C22 C 0.7432(7) 0.6618(4) 0.8283(5) 0.0635(15) Uani 1 1 d . .
H22A H 0.734767 0.611282 0.862255 0.095 Uiso 1 1 calc GR .
H22B H 0.651011 0.652234 0.770244 0.095 Uiso 1 1 calc GR .
H22C H 0.773641 0.731848 0.882862 0.095 Uiso 1 1 calc GR .
C33 C 0.0184(6) -0.0584(4) 0.6643(5) 0.0665(15) Uani 1 1 d . .
H33A H -0.022437 -0.012344 0.629044 0.100 Uiso 1 1 calc GR .
H33B H 0.057263 -0.023134 0.743273 0.100 Uiso 1 1 calc GR .
H33C H -0.055587 -0.121218 0.641708 0.100 Uiso 1 1 calc GR .
C28 C 0.6566(6) 0.2301(6) 0.9996(5) 0.0741(18) Uani 1 1 d . .
H28A H 0.695527 0.264170 1.078631 0.111 Uiso 1 1 calc GR .
H28B H 0.706559 0.269508 0.970673 0.111 Uiso 1 1 calc GR .
H28C H 0.669045 0.159913 0.980878 0.111 Uiso 1 1 calc GR .
C16 C 0.3387(5) 0.0054(4) 0.2888(4) 0.0538(12) Uani 1 1 d . .
H16 H 0.285496 -0.061659 0.236751 0.065 Uiso 1 1 calc R .
C1 C 0.7159(4) 0.4601(3) 0.6439(4) 0.0419(10) Uani 1 1 d . .
C3 C 0.6642(5) 0.4132(4) 0.4506(4) 0.0496(11) Uani 1 1 d . .
H3 H 0.621732 0.363994 0.378398 0.060 Uiso 1 1 calc R .
C31 C 0.1352(6) -0.0868(4) 0.6320(5) 0.0578(13) Uani 1 1 d . .
C7 C 0.4797(5) 0.1888(4) 0.7553(4) 0.0453(11) Uani 1 1 d . .
C14 C 0.4422(5) 0.1255(3) 0.4731(4) 0.0417(10) Uani 1 1 d . .
C2 C 0.6517(5) 0.3833(3) 0.5340(4) 0.0432(10) Uani 1 1 d . .
C27 C 0.4977(6) 0.2251(5) 0.9501(4) 0.0618(14) Uani 1 1 d . .
C15 C 0.3649(5) 0.0271(3) 0.3951(4) 0.0457(11) Uani 1 1 d . .
H15 H 0.330232 -0.025046 0.416463 0.055 Uiso 1 1 calc R .
C20 C 0.9769(6) 0.6159(5) 0.8515(5) 0.0657(15) Uani 1 1 d . .
H20A H 1.049742 0.613521 0.823193 0.099 Uiso 1 1 calc GR .
H20B H 0.942265 0.547739 0.851648 0.099 Uiso 1 1 calc GR .
H20C H 1.017605 0.667112 0.925722 0.099 Uiso 1 1 calc GR .
C34 C 0.0697(8) -0.1419(5) 0.5075(5) 0.089(2) Uani 1 1 d . .
H34A H 0.140403 -0.169076 0.485199 0.134 Uiso 1 1 calc GR .
H34B H 0.039551 -0.092581 0.473247 0.134 Uiso 1 1 calc GR .
H34C H -0.012572 -0.198929 0.485067 0.134 Uiso 1 1 calc GR .
C26 C 0.6799(9) 0.4570(6) 0.2700(5) 0.108(3) Uani 1 1 d . .
H26A H 0.706058 0.477898 0.217916 0.162 Uiso 1 1 calc GR .
H26B H 0.577345 0.445928 0.247835 0.162 Uiso 1 1 calc GR .
H26C H 0.705919 0.392671 0.271820 0.162 Uiso 1 1 calc GR .
C19 C 0.8542(6) 0.6460(4) 0.7800(4) 0.0558(13) Uani 1 1 d . .
C30 C 0.4302(7) 0.1768(6) 1.0109(5) 0.085(2) Uani 1 1 d . .
H30A H 0.328610 0.172966 0.982649 0.127 Uiso 1 1 calc GR .
H30B H 0.475641 0.219591 1.088484 0.127 Uiso 1 1 calc GR .
H30C H 0.443367 0.107118 1.000403 0.127 Uiso 1 1 calc GR .
C8 C 0.4153(5) 0.1242(4) 0.6412(4) 0.0444(10) Uani 1 1 d . .
C21 C 0.9138(8) 0.7520(4) 0.7810(6) 0.084(2) Uani 1 1 d . .
H21A H 0.837902 0.772178 0.732935 0.126 Uiso 1 1 calc GR .
H21B H 0.989434 0.748281 0.755576 0.126 Uiso 1 1 calc GR .
H21C H 0.952223 0.803351 0.854972 0.126 Uiso 1 1 calc GR .
O1 O 0.7955(3) 0.2351(2) 0.6956(3) 0.0476(8) Uani 1 1 d . .
O2 O 0.9253(4) 0.3529(3) 0.8624(3) 0.0726(12) Uani 1 1 d . .
C35 C 0.9081(5) 0.2782(4) 0.7835(4) 0.0483(11) Uani 1 1 d . .
C36 C 1.0318(7) 0.2337(6) 0.7867(5) 0.090(2) Uani 1 1 d . .
H36A H 1.064751 0.246925 0.734151 0.134 Uiso 1 1 calc GR .
H36B H 1.002790 0.158965 0.768464 0.134 Uiso 1 1 calc GR .
H36C H 1.108829 0.266016 0.859710 0.134 Uiso 1 1 calc GR .
O3 O 0.8014(4) 0.4818(3) 0.9642(3) 0.0658(10) Uani 1 1 d D .
H3A H 0.820642 0.428851 0.930019 0.099 Uiso 1 1 d DG .
C37 C 0.050(3) 0.056(2) 0.950(2) 0.091(10) Uani 0.25 1 d . P
H37 H 0.080131 0.089210 0.908964 0.109 Uiso 0.25 1 calc R P
C38 C 0.122(4) -0.002(3) 0.995(2) 0.101(11) Uani 0.25 1 d . P
H38 H 0.215781 0.002014 1.000019 0.121 Uiso 0.25 1 calc R P
C39 C 0.071(3) -0.067(3) 1.035(2) 0.112(13) Uani 0.25 1 d . P
H39 H 0.117269 -0.117706 1.051882 0.134 Uiso 0.25 1 calc R P
H3B H 0.840(7) 0.544(3) 1.023(5) 0.14(3) Uiso 1 1 d 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'
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
N1 Co1 N2 82.95(17) . .
N1 Co1 N4 100.83(17) . .
N1 Co1 O1 98.69(15) . .
N2 Co1 O1 101.18(15) . .
N4 Co1 N2 157.92(17) . .
N4 Co1 O1 99.73(16) . .
N3 Co1 N1 156.00(17) . .
N3 Co1 N2 85.21(17) . .
N3 Co1 N4 82.92(17) . .
N3 Co1 O1 104.05(15) . .
Co1 N1 H1 121.8 . .
C1 N1 Co1 116.4(3) . .
C1 N1 H1 121.8 . .
C13 N2 Co1 113.2(3) . .
C2 N2 Co1 115.4(3) . .
C2 N2 C13 131.4(4) . .
C25 C23 C24 109.5(5) . .
C25 C23 C4 109.7(5) . .
C25 C23 C26 108.6(6) . .
C4 C23 C24 109.7(4) . .
C4 C23 C26 112.2(5) . .
C26 C23 C24 107.1(5) . .
Co1 N4 H4 121.9 . .
C7 N4 Co1 116.2(3) . .
C7 N4 H4 121.9 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C17 C18 H18 118.8 . .
C17 C18 C13 122.3(5) . .
C13 C18 H18 118.8 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
C10 C11 H11 117.1 . .
C12 C11 H11 117.1 . .
C12 C11 C10 125.9(5) . .
C14 N3 Co1 113.6(3) . .
C8 N3 Co1 116.9(3) . .
C8 N3 C14 129.4(4) . .
C11 C10 C31 119.5(5) . .
C9 C10 C11 117.9(5) . .
C9 C10 C31 122.6(5) . .
C18 C17 H17 120.4 . .
C16 C17 C18 119.2(5) . .
C16 C17 H17 120.4 . .
C11 C12 C7 116.2(5) . .
C11 C12 C27 122.7(5) . .
C7 C12 C27 121.0(4) . .
C4 C5 H5 117.3 . .
C6 C5 H5 117.3 . .
C6 C5 C4 125.4(5) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C13 C14 113.3(4) . .
C18 C13 N2 129.3(4) . .
C18 C13 C14 117.4(4) . .
C5 C4 C23 118.9(4) . .
C3 C4 C23 123.4(5) . .
C3 C4 C5 117.7(5) . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
C5 C6 C1 116.3(4) . .
C5 C6 C19 123.1(4) . .
C1 C6 C19 120.6(4) . .
C10 C9 H9 119.5 . .
C10 C9 C8 120.9(5) . .
C8 C9 H9 119.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
C17 C16 H16 119.6 . .
C15 C16 C17 120.7(5) . .
C15 C16 H16 119.6 . .
N1 C1 C6 127.3(4) . .
N1 C1 C2 112.6(4) . .
C6 C1 C2 120.1(4) . .
C4 C3 H3 118.9 . .
C4 C3 C2 122.3(5) . .
C2 C3 H3 118.9 . .
C10 C31 C32 108.2(5) . .
C10 C31 C34 111.7(4) . .
C32 C31 C34 109.3(5) . .
C33 C31 C10 110.5(4) . .
C33 C31 C32 109.4(5) . .
C33 C31 C34 107.8(5) . .
N4 C7 C12 127.9(4) . .
N4 C7 C8 112.8(4) . .
C12 C7 C8 119.3(4) . .
C13 C14 N3 112.2(4) . .
C15 C14 N3 128.3(4) . .
C15 C14 C13 119.5(4) . .
N2 C2 C1 111.5(4) . .
N2 C2 C3 130.4(4) . .
C3 C2 C1 118.1(4) . .
C29 C27 C12 110.3(5) . .
C29 C27 C28 111.6(5) . .
C29 C27 C30 107.0(5) . .
C12 C27 C28 110.0(5) . .
C12 C27 C30 111.3(5) . .
C30 C27 C28 106.6(5) . .
C16 C15 C14 120.7(5) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C6 C19 C22 111.4(4) . .
C6 C19 C21 111.2(5) . .
C20 C19 C6 109.9(4) . .
C20 C19 C22 111.3(5) . .
C20 C19 C21 107.5(5) . .
C21 C19 C22 105.4(5) . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C8 C9 129.3(4) . .
N3 C8 C7 111.0(4) . .
C9 C8 C7 119.6(4) . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C35 O1 Co1 124.6(3) . .
O1 C35 C36 115.5(4) . .
O2 C35 O1 126.6(5) . .
O2 C35 C36 117.8(5) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
H3A O3 H3B 144.1 . .
C38 C37 H37 121.6 . .
C38 C37 C39 117(3) . 2_557
C39 C37 H37 121.6 2_557 .
C37 C38 H38 117.8 . .
C37 C38 C39 124(3) . .
C39 C38 H38 117.8 . .
C37 C39 H39 121.3 2_557 .
C38 C39 C37 117(4) . 2_557
C38 C39 H39 121.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.841(4) .
Co1 N2 1.866(4) .
Co1 N4 1.861(4) .
Co1 N3 1.839(4) .
Co1 O1 1.978(3) .
N1 H1 0.8800 .
N1 C1 1.325(6) .
N2 C13 1.402(6) .
N2 C2 1.340(6) .
C23 C25 1.517(8) .
C23 C24 1.536(7) .
C23 C4 1.522(7) .
C23 C26 1.531(8) .
N4 H4 0.8800 .
N4 C7 1.328(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C18 H18 0.9500 .
C18 C17 1.380(7) .
C18 C13 1.385(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29 C27 1.534(9) .
C11 H11 0.9500 .
C11 C10 1.424(7) .
C11 C12 1.355(7) .
N3 C14 1.418(6) .
N3 C8 1.354(6) .
C10 C9 1.355(7) .
C10 C31 1.525(7) .
C17 H17 0.9500 .
C17 C16 1.375(8) .
C12 C7 1.440(7) .
C12 C27 1.535(7) .
C5 H5 0.9500 .
C5 C4 1.428(7) .
C5 C6 1.350(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C13 C14 1.417(6) .
C4 C3 1.354(7) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 C31 1.529(9) .
C6 C1 1.445(6) .
C6 C19 1.532(7) .
C9 H9 0.9500 .
C9 C8 1.413(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C22 C19 1.552(7) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 C31 1.509(8) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 C27 1.539(8) .
C16 H16 0.9500 .
C16 C15 1.362(7) .
C1 C2 1.455(6) .
C3 H3 0.9500 .
C3 C2 1.409(7) .
C31 C34 1.543(8) .
C7 C8 1.448(7) .
C14 C15 1.398(6) .
C27 C30 1.538(8) .
C15 H15 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 C19 1.522(8) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C19 C21 1.533(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O1 C35 1.277(6) .
O2 C35 1.224(6) .
C35 C36 1.498(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
O3 H3A 0.8490 .
O3 H3B 0.932(17) .
C37 H37 0.9500 .
C37 C38 1.34(5) .
C37 C39 1.37(4) 2_557
C38 H38 0.9500 .
C38 C39 1.35(5) .
C39 H39 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O3 0.88 2.31 3.107(6) 150.0 . yes
N4 H4 O3 0.88 2.43 3.210(6) 147.3 . yes
O3 H3A O2 0.85 1.92 2.724(5) 156.9 . yes
O3 H3B O2 0.932(17) 2.37(6) 3.085(6) 133(5) 2_767 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188842
