#------------------------------------------------------------------------------
#$Date: 2022-10-14 02:03:44 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711488.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_7711488
loop_
_publ_author_name
'Chegerev, Maxim'
'Korchagin, Denis V.'
'Shilov, Gennady V.'
'Efimov, N. N.'
'Starikov, Andrey'
'Piskunov, Alexandr Vladimirovich'
'Chernyshev, Anatoly V.'
'Bulgakov, Alexei'
'Minkin, Vladimir I.'
'Palii, Andrei'
'Aldoshin, Sergey M.'
_publ_section_title
;
 Magnetically bistable cobalt-dioxolene complexes with tetradentate
 N-donor base
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02874C
_journal_year                    2022
_chemical_formula_sum            'C34.51 H41.03 Co N4 O2.17'
_chemical_formula_weight         605.57
_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-2017/1
_audit_update_record
;
2022-08-29 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                93.787(3)
_cell_angle_beta                 90.104(3)
_cell_angle_gamma                111.805(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9948(3)
_cell_length_b                   11.5726(4)
_cell_length_c                   14.2748(4)
_cell_measurement_reflns_used    4866
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.4803
_cell_measurement_theta_min      3.2224
_cell_volume                     1681.99(9)
_computing_cell_refinement
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_collection
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_min         3.229
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       plate
_exptl_crystal_F_000             641
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0548
_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)+(0.0723P)²+1.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7140
_reflns_number_total             8991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02874c2.cif
_cod_data_source_block           1b_100
_cod_database_code               7711488
_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.
;
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 0.97780(3) 0.02313(3) 0.26615(2) 0.02267(10) Uani 1 1 d . . . . .
O1 O 0.85715(15) -0.15125(15) 0.26702(12) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.81925(15) 0.05878(14) 0.25278(11) 0.0236(3) Uani 1 1 d . . . . .
N3 N 1.10909(18) 0.03894(16) 0.37604(13) 0.0211(4) Uani 1 1 d . . . . .
N2 N 1.08989(19) 0.23106(18) 0.28819(14) 0.0262(4) Uani 1 1 d . . . . .
N4 N 1.1866(2) 0.4951(2) 0.39939(15) 0.0322(5) Uani 1 1 d . . . . .
N1 N 1.09123(19) 0.0670(2) 0.14525(14) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.7331(2) -0.1611(2) 0.25251(17) 0.0249(4) Uani 1 1 d . . . . .
C2 C 1.3032(2) 0.1681(2) 0.46279(18) 0.0324(5) Uani 1 1 d . . . . .
H2A H 1.372464 0.244654 0.471966 0.039 Uiso 1 1 calc R U . . .
C3 C 1.2103(2) 0.1481(2) 0.39141(16) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.5864(2) -0.0463(2) 0.22673(19) 0.0311(5) Uani 1 1 d . . . . .
C5 C 1.0218(2) 0.2916(2) 0.35359(19) 0.0301(5) Uani 1 1 d . . . . .
H5A H 1.030539 0.268813 0.416728 0.036 Uiso 1 1 calc R U . . .
H5B H 0.929140 0.258601 0.336445 0.036 Uiso 1 1 calc R U . . .
C6 C 1.2211(2) 0.2469(2) 0.32516(17) 0.0264(5) Uani 1 1 d . . . . .
H6A H 1.261417 0.328737 0.357841 0.032 Uiso 1 1 calc R U . . .
H6B H 1.276234 0.241006 0.273539 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7125(2) -0.0465(2) 0.24384(16) 0.0231(4) Uani 1 1 d . . . . .
C8 C 1.1875(3) -0.0390(3) 0.50466(19) 0.0350(6) Uani 1 1 d . . . . .
H8A H 1.177560 -0.104533 0.542159 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0724(2) 0.4326(2) 0.35429(19) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.6444(3) 0.1542(3) 0.1452(2) 0.0379(6) Uani 1 1 d . . . . .
H10A H 0.735576 0.170198 0.156445 0.057 Uiso 1 1 calc R U . . .
H10B H 0.616616 0.109119 0.085216 0.057 Uiso 1 1 calc R U . . .
H10C H 0.631752 0.231979 0.145761 0.057 Uiso 1 1 calc R U . . .
C11 C 1.0978(2) -0.0529(2) 0.43236(18) 0.0286(5) Uani 1 1 d . . . . .
H11A H 1.027279 -0.128400 0.422467 0.034 Uiso 1 1 calc R U . . .
C12 C 1.1330(3) 0.1881(3) 0.12568(18) 0.0372(6) Uani 1 1 d . . . . .
C13 C 0.6020(3) 0.1516(3) 0.3178(2) 0.0367(6) Uani 1 1 d . . . . .
H13A H 0.551254 0.102813 0.365958 0.055 Uiso 1 1 calc R U . . .
H13B H 0.693484 0.171838 0.331155 0.055 Uiso 1 1 calc R U . . .
H13C H 0.585226 0.227172 0.315949 0.055 Uiso 1 1 calc R U . . .
C14 C 1.2916(3) 0.0728(3) 0.52030(18) 0.0368(6) Uani 1 1 d . . . . .
H14A H 1.352957 0.084224 0.568469 0.044 Uiso 1 1 calc R U . . .
C15 C 1.1196(2) -0.0147(3) 0.08596(19) 0.0375(6) Uani 1 1 d . . . . .
C16 C 0.5636(2) 0.0766(2) 0.22237(19) 0.0305(5) Uani 1 1 d . . . . .
C17 C 1.2361(3) 0.6201(2) 0.3993(2) 0.0370(6) Uani 1 1 d . . . . .
C18 C 0.4195(3) 0.0542(3) 0.2007(3) 0.0453(7) Uani 1 1 d . . . . .
H18A H 0.365616 0.005626 0.247755 0.068 Uiso 1 1 calc R U . . .
H18B H 0.408967 0.132897 0.200718 0.068 Uiso 1 1 calc R U . . .
H18C H 0.393832 0.010036 0.140172 0.068 Uiso 1 1 calc R U . . .
C19 C 1.0025(3) 0.4914(3) 0.3092(3) 0.0502(8) Uani 1 1 d . . . . .
H19A H 0.922086 0.445127 0.279495 0.060 Uiso 1 1 calc R U . . .
C20 C 1.1894(3) 0.0269(4) 0.0042(2) 0.0530(9) Uani 1 1 d . . . . .
H20A H 1.205616 -0.030198 -0.037881 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6259(3) -0.2762(2) 0.2435(2) 0.0372(6) Uani 1 1 d . . . . .
C22 C 1.1728(3) 0.6847(3) 0.3546(2) 0.0448(7) Uani 1 1 d . . . . .
H22A H 1.210050 0.771224 0.355123 0.054 Uiso 1 1 calc R U . . .
C23 C 1.0945(3) 0.2740(3) 0.19341(19) 0.0364(6) Uani 1 1 d . . . . .
C24 C 0.7312(3) -0.4205(2) 0.1755(2) 0.0393(6) Uani 1 1 d . . . . .
H24A H 0.691301 -0.420624 0.115587 0.059 Uiso 1 1 calc R U . . .
H24B H 0.816063 -0.354623 0.180916 0.059 Uiso 1 1 calc R U . . .
H24C H 0.740234 -0.499188 0.180856 0.059 Uiso 1 1 calc R U . . .
C25 C 1.0792(3) -0.1453(3) 0.1130(2) 0.0491(8) Uani 1 1 d . . . . .
H25A H 1.104644 -0.193968 0.065535 0.074 Uiso 1 1 calc R U . . .
H25B H 1.121100 -0.146107 0.171882 0.074 Uiso 1 1 calc R U . . .
H25C H 0.985830 -0.180174 0.119031 0.074 Uiso 1 1 calc R U . . .
C26 C 0.7086(4) -0.3996(3) 0.3497(2) 0.0530(9) Uani 1 1 d . . . . .
H26A H 0.654106 -0.386662 0.398560 0.079 Uiso 1 1 calc R U . . .
H26B H 0.717595 -0.478292 0.355326 0.079 Uiso 1 1 calc R U . . .
H26C H 0.793424 -0.333727 0.355386 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6454(3) -0.4000(2) 0.2534(2) 0.0426(7) Uani 1 1 d . . . . .
C28 C 1.0538(3) 0.6200(3) 0.3089(3) 0.0570(9) Uani 1 1 d . . . . .
H28A H 1.009229 0.661918 0.278669 0.068 Uiso 1 1 calc R U . . .
C29 C 1.2057(4) 0.2317(4) 0.0475(2) 0.0597(10) Uani 1 1 d . . . . .
H29A H 1.235506 0.315986 0.036755 0.072 Uiso 1 1 calc R U . . .
C30 C 1.3676(4) 0.6873(3) 0.4490(3) 0.0595(10) Uani 1 1 d . . . . .
H30A H 1.393345 0.775606 0.444620 0.089 Uiso 1 1 calc R U . . .
H30B H 1.361129 0.669217 0.513904 0.089 Uiso 1 1 calc R U . . .
H30C H 1.431831 0.659803 0.420073 0.089 Uiso 1 1 calc R U . . .
C31 C 0.4834(3) -0.1611(3) 0.2154(3) 0.0514(9) Uani 1 1 d . . . . .
H31A H 0.399623 -0.163837 0.201716 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5028(3) -0.2723(3) 0.2241(3) 0.0583(10) Uani 1 1 d . . . . .
H32A H 0.430886 -0.347110 0.216602 0.070 Uiso 1 1 calc R U . . .
C33 C 1.2334(4) 0.1494(4) -0.0139(2) 0.0658(11) Uani 1 1 d . . . . .
H33A H 1.281442 0.176708 -0.067078 0.079 Uiso 1 1 calc R U . . .
C34 C 0.5138(3) -0.5131(3) 0.2443(4) 0.0732(14) Uani 1 1 d . . . . .
H34A H 0.456509 -0.503888 0.292364 0.110 Uiso 1 1 calc R U . . .
H34B H 0.473779 -0.517246 0.183692 0.110 Uiso 1 1 calc R U . . .
H34C H 0.529538 -0.588413 0.251097 0.110 Uiso 1 1 calc R U . . .
O3 O 0.3256(12) -0.5107(9) 0.0779(9) 0.042(3) Uani 0.171(5) 1 d . . P . .
C35 C 0.4797(14) -0.3312(15) 0.0191(11) 0.034(4) Uani 0.171(5) 1 d . . P . .
H35A H 0.479497 -0.252399 0.002058 0.051 Uiso 0.171(5) 1 calc R U P . .
H35B H 0.544416 -0.317449 0.068177 0.051 Uiso 0.171(5) 1 calc R U P . .
H35C H 0.500154 -0.374304 -0.034683 0.051 Uiso 0.171(5) 1 calc R U P . .
C36 C 0.3477(15) -0.4081(13) 0.0528(11) 0.031(3) Uani 0.171(5) 1 d . . P . .
C37 C 0.235(2) -0.362(2) 0.0536(12) 0.051(5) Uani 0.171(5) 1 d . . P . .
H37A H 0.264291 -0.279150 0.032216 0.076 Uiso 0.171(5) 1 calc R U P . .
H37B H 0.164632 -0.416737 0.012708 0.076 Uiso 0.171(5) 1 calc R U P . .
H37C H 0.203480 -0.360436 0.116306 0.076 Uiso 0.171(5) 1 calc R U P . .
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'
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
O2 Co1 O1 84.77(6) . . ?
O2 Co1 N3 135.24(7) . . ?
O1 Co1 N3 102.44(7) . . ?
O2 Co1 N1 110.69(7) . . ?
O1 Co1 N1 115.03(8) . . ?
N3 Co1 N1 105.89(7) . . ?
O2 Co1 N2 87.70(7) . . ?
O1 Co1 N2 168.17(7) . . ?
N3 Co1 N2 76.71(7) . . ?
N1 Co1 N2 76.22(8) . . ?
C1 O1 Co1 110.74(13) . . ?
C7 O2 Co1 111.27(13) . . ?
C3 N3 C11 118.5(2) . . ?
C3 N3 Co1 117.54(15) . . ?
C11 N3 Co1 123.99(16) . . ?
C23 N2 C6 112.16(19) . . ?
C23 N2 C5 111.38(19) . . ?
C6 N2 C5 111.87(19) . . ?
C23 N2 Co1 103.41(16) . . ?
C6 N2 Co1 106.02(13) . . ?
C5 N2 Co1 111.58(13) . . ?
C9 N4 C17 118.2(2) . . ?
C12 N1 C15 119.0(2) . . ?
C12 N1 Co1 114.91(16) . . ?
C15 N1 Co1 126.0(2) . . ?
O1 C1 C21 123.4(2) . . ?
O1 C1 C7 116.55(19) . . ?
C21 C1 C7 120.0(2) . . ?
C3 C2 C14 119.3(2) . . ?
C3 C2 H2A 120.4 . . ?
C14 C2 H2A 120.4 . . ?
N3 C3 C2 122.0(2) . . ?
N3 C3 C6 116.6(2) . . ?
C2 C3 C6 121.3(2) . . ?
C31 C4 C7 117.4(2) . . ?
C31 C4 C16 121.4(2) . . ?
C7 C4 C16 121.2(2) . . ?
N2 C5 C9 114.62(19) . . ?
N2 C5 H5A 108.6 . . ?
C9 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
C9 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N2 C6 C3 110.19(18) . . ?
N2 C6 H6A 109.6 . . ?
C3 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C3 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O2 C7 C4 122.3(2) . . ?
O2 C7 C1 116.42(19) . . ?
C4 C7 C1 121.3(2) . . ?
C14 C8 C11 119.2(2) . . ?
C14 C8 H8A 120.4 . . ?
C11 C8 H8A 120.4 . . ?
N4 C9 C19 122.6(2) . . ?
N4 C9 C5 116.6(2) . . ?
C19 C9 C5 120.7(2) . . ?
C16 C10 H10A 109.5 . . ?
C16 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C16 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C8 122.3(2) . . ?
N3 C11 H11A 118.8 . . ?
C8 C11 H11A 118.8 . . ?
N1 C12 C29 122.2(3) . . ?
N1 C12 C23 116.4(2) . . ?
C29 C12 C23 121.5(3) . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C2 118.7(2) . . ?
C8 C14 H14A 120.7 . . ?
C2 C14 H14A 120.7 . . ?
N1 C15 C20 119.7(3) . . ?
N1 C15 C25 117.3(3) . . ?
C20 C15 C25 122.9(3) . . ?
C10 C16 C18 107.0(2) . . ?
C10 C16 C13 109.6(2) . . ?
C18 C16 C13 107.7(2) . . ?
C10 C16 C4 111.0(2) . . ?
C18 C16 C4 112.1(2) . . ?
C13 C16 C4 109.3(2) . . ?
N4 C17 C22 122.2(3) . . ?
N4 C17 C30 116.6(3) . . ?
C22 C17 C30 121.2(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C19 C9 119.1(3) . . ?
C28 C19 H19A 120.5 . . ?
C9 C19 H19A 120.5 . . ?
C33 C20 C15 120.9(3) . . ?
C33 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
C32 C21 C1 117.0(2) . . ?
C32 C21 C27 122.1(2) . . ?
C1 C21 C27 120.9(2) . . ?
C28 C22 C17 119.5(3) . . ?
C28 C22 H22A 120.3 . . ?
C17 C22 H22A 120.3 . . ?
N2 C23 C12 108.9(2) . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 C26 109.8(2) . . ?
C24 C27 C21 110.0(2) . . ?
C26 C27 C21 110.7(3) . . ?
C24 C27 C34 106.7(3) . . ?
C26 C27 C34 107.8(3) . . ?
C21 C27 C34 111.7(2) . . ?
C22 C28 C19 118.3(3) . . ?
C22 C28 H28A 120.8 . . ?
C19 C28 H28A 120.8 . . ?
C33 C29 C12 119.3(4) . . ?
C33 C29 H29A 120.4 . . ?
C12 C29 H29A 120.4 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C17 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C31 C32 121.5(3) . . ?
C4 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C21 122.8(3) . . ?
C31 C32 H32A 118.6 . . ?
C21 C32 H32A 118.6 . . ?
C20 C33 C29 118.9(3) . . ?
C20 C33 H33A 120.6 . . ?
C29 C33 H33A 120.6 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C35 120.9(14) . . ?
O3 C36 C37 117.4(15) . . ?
C35 C36 C37 121.7(14) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 O2 1.9465(15) . ?
Co1 O1 1.9614(16) . ?
Co1 N3 2.0823(19) . ?
Co1 N1 2.108(2) . ?
Co1 N2 2.259(2) . ?
O1 C1 1.340(3) . ?
O2 C7 1.340(3) . ?
N3 C3 1.342(3) . ?
N3 C11 1.344(3) . ?
N2 C23 1.466(3) . ?
N2 C6 1.477(3) . ?
N2 C5 1.493(3) . ?
N4 C9 1.332(3) . ?
N4 C17 1.343(3) . ?
N1 C12 1.352(4) . ?
N1 C15 1.350(3) . ?
C1 C21 1.411(3) . ?
C1 C7 1.439(3) . ?
C2 C3 1.387(3) . ?
C2 C14 1.387(4) . ?
C2 H2A 0.9300 . ?
C3 C6 1.503(3) . ?
C4 C31 1.388(4) . ?
C4 C7 1.408(3) . ?
C4 C16 1.538(3) . ?
C5 C9 1.515(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C14 1.377(4) . ?
C8 C11 1.386(4) . ?
C8 H8A 0.9300 . ?
C9 C19 1.384(4) . ?
C10 C16 1.533(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9300 . ?
C12 C29 1.385(4) . ?
C12 C23 1.513(4) . ?
C13 C16 1.535(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9300 . ?
C15 C20 1.409(4) . ?
C15 C25 1.486(5) . ?
C16 C18 1.535(3) . ?
C17 C22 1.378(4) . ?
C17 C30 1.513(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C28 1.382(4) . ?
C19 H19A 0.9300 . ?
C20 C33 1.360(5) . ?
C20 H20A 0.9300 . ?
C21 C32 1.398(4) . ?
C21 C27 1.540(3) . ?
C22 C28 1.379(4) . ?
C22 H22A 0.9300 . ?
C24 C27 1.523(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.538(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C34 1.547(4) . ?
C28 H28A 0.9300 . ?
C29 C33 1.368(5) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.394(4) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O3 C36 1.199(17) . ?
C35 C36 1.49(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.53(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
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 C1 C21 175.8(2) . . . . ?
Co1 O1 C1 C7 -2.7(2) . . . . ?
C11 N3 C3 C2 0.4(3) . . . . ?
Co1 N3 C3 C2 -179.99(17) . . . . ?
C11 N3 C3 C6 178.4(2) . . . . ?
Co1 N3 C3 C6 -2.0(2) . . . . ?
C14 C2 C3 N3 0.0(4) . . . . ?
C14 C2 C3 C6 -177.9(2) . . . . ?
C23 N2 C5 C9 -51.3(3) . . . . ?
C6 N2 C5 C9 75.1(3) . . . . ?
Co1 N2 C5 C9 -166.27(17) . . . . ?
C23 N2 C6 C3 -149.9(2) . . . . ?
C5 N2 C6 C3 84.1(2) . . . . ?
Co1 N2 C6 C3 -37.7(2) . . . . ?
N3 C3 C6 N2 28.7(3) . . . . ?
C2 C3 C6 N2 -153.3(2) . . . . ?
Co1 O2 C7 C4 -175.57(19) . . . . ?
Co1 O2 C7 C1 4.4(2) . . . . ?
C31 C4 C7 O2 177.8(3) . . . . ?
C16 C4 C7 O2 -3.2(4) . . . . ?
C31 C4 C7 C1 -2.1(4) . . . . ?
C16 C4 C7 C1 176.9(2) . . . . ?
O1 C1 C7 O2 -1.1(3) . . . . ?
C21 C1 C7 O2 -179.7(2) . . . . ?
O1 C1 C7 C4 178.8(2) . . . . ?
C21 C1 C7 C4 0.2(4) . . . . ?
C17 N4 C9 C19 -1.2(4) . . . . ?
C17 N4 C9 C5 178.3(2) . . . . ?
N2 C5 C9 N4 -75.5(3) . . . . ?
N2 C5 C9 C19 104.0(3) . . . . ?
C3 N3 C11 C8 -0.7(3) . . . . ?
Co1 N3 C11 C8 179.75(19) . . . . ?
C14 C8 C11 N3 0.5(4) . . . . ?
C15 N1 C12 C29 -1.0(4) . . . . ?
Co1 N1 C12 C29 -178.4(2) . . . . ?
C15 N1 C12 C23 178.3(2) . . . . ?
Co1 N1 C12 C23 0.9(3) . . . . ?
C11 C8 C14 C2 -0.1(4) . . . . ?
C3 C2 C14 C8 -0.2(4) . . . . ?
C12 N1 C15 C20 -1.3(4) . . . . ?
Co1 N1 C15 C20 175.72(19) . . . . ?
C12 N1 C15 C25 176.3(2) . . . . ?
Co1 N1 C15 C25 -6.7(3) . . . . ?
C31 C4 C16 C10 -121.9(3) . . . . ?
C7 C4 C16 C10 59.0(3) . . . . ?
C31 C4 C16 C18 -2.3(4) . . . . ?
C7 C4 C16 C18 178.7(2) . . . . ?
C31 C4 C16 C13 117.0(3) . . . . ?
C7 C4 C16 C13 -62.0(3) . . . . ?
C9 N4 C17 C22 0.0(4) . . . . ?
C9 N4 C17 C30 -178.4(3) . . . . ?
N4 C9 C19 C28 1.4(5) . . . . ?
C5 C9 C19 C28 -178.0(3) . . . . ?
N1 C15 C20 C33 2.7(4) . . . . ?
C25 C15 C20 C33 -174.7(3) . . . . ?
O1 C1 C21 C32 -177.0(3) . . . . ?
C7 C1 C21 C32 1.4(4) . . . . ?
O1 C1 C21 C27 2.1(4) . . . . ?
C7 C1 C21 C27 -179.5(2) . . . . ?
N4 C17 C22 C28 0.8(5) . . . . ?
C30 C17 C22 C28 179.1(3) . . . . ?
C6 N2 C23 C12 67.7(3) . . . . ?
C5 N2 C23 C12 -166.1(2) . . . . ?
Co1 N2 C23 C12 -46.1(2) . . . . ?
N1 C12 C23 N2 33.0(3) . . . . ?
C29 C12 C23 N2 -147.6(3) . . . . ?
C32 C21 C27 C24 115.5(3) . . . . ?
C1 C21 C27 C24 -63.6(4) . . . . ?
C32 C21 C27 C26 -123.0(3) . . . . ?
C1 C21 C27 C26 58.0(4) . . . . ?
C32 C21 C27 C34 -2.9(5) . . . . ?
C1 C21 C27 C34 178.1(3) . . . . ?
C17 C22 C28 C19 -0.5(6) . . . . ?
C9 C19 C28 C22 -0.5(6) . . . . ?
N1 C12 C29 C33 2.0(5) . . . . ?
C23 C12 C29 C33 -177.3(3) . . . . ?
C7 C4 C31 C32 2.4(5) . . . . ?
C16 C4 C31 C32 -176.7(3) . . . . ?
C4 C31 C32 C21 -0.7(6) . . . . ?
C1 C21 C32 C31 -1.3(6) . . . . ?
C27 C21 C32 C31 179.7(4) . . . . ?
C15 C20 C33 C29 -1.7(5) . . . . ?
C12 C29 C33 C20 -0.6(6) . . . . ?
