#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:58:55 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715913.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_7715913
loop_
_publ_author_name
'Bubnov, Michael P.'
'Zolotukhin, Alexey A.'
'Fukin, Georgy K.'
'Rumyantcev, Roman V.'
'Bogomyakov, Artem S.'
_publ_section_title
;
 Valence tautomeric interconversion of bis-dioxolene cobalt complex with
 imino-pyridine functionalized by TEMPO moiety in solid solutions with
 isostructural nickel analogue: phase transitions and monocrystal
 destruction.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9151
_journal_page_last               9160
_journal_paper_doi               10.1039/d4dt00453a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C43 H62 Co0.2 N3 Ni0.8 O5'
_chemical_formula_weight         759.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-14 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.441(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7123(2)
_cell_length_b                   15.4635(2)
_cell_length_c                   26.9889(5)
_cell_measurement_reflns_used    17368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6000
_cell_measurement_theta_min      3.3900
_cell_volume                     4396.68(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  SHELXL-2019/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0704
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.984
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       prism
_exptl_crystal_F_000             1635
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0314
_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)+(0.0299P)²+1.4549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7393
_reflns_number_total             8652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00453a2.cif
_cod_data_source_block           conisq2iptempo_150K
_cod_depositor_comments
'Adding full bibliography for 7715910--7715918.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C43 H62 Co0.20 N3 Ni0.80 O5'
_cod_database_code               7715913
_shelx_shelxl_version_number     2019/3
_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_min   0.801
_shelx_estimated_absorpt_t_max   0.879
_oxdiff_exptl_absorpt_empirical_full_min 0.803
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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 0.6363(4) 0.3318(3) 0.39960(17) 0.0972(16) Uani 0.2 1 d . . P A 1
Ni1 Ni 0.63619(4) 0.33203(3) 0.39923(2) 0.01780(8) Uani 0.8 1 d . . P A 2
O1 O 0.49779(9) 0.26436(7) 0.42225(4) 0.0326(2) Uani 1 1 d . . . . .
O2 O 0.73468(9) 0.28829(7) 0.46472(4) 0.0348(2) Uani 1 1 d . . . . .
O3 O 0.78807(9) 0.38390(6) 0.37835(4) 0.0318(2) Uani 1 1 d . . . . .
O4 O 0.69854(10) 0.22709(6) 0.36526(4) 0.0366(3) Uani 1 1 d . . . . .
O5 O 0.47121(16) 0.16367(10) 0.18091(6) 0.0760(5) Uani 1 1 d . . . . .
N1 N 0.60175(11) 0.44897(7) 0.43066(4) 0.0278(3) Uani 1 1 d . . . . .
N2 N 0.51095(11) 0.38920(8) 0.33947(4) 0.0287(3) Uani 1 1 d . . . . .
N3 N 0.47289(14) 0.22067(10) 0.21544(5) 0.0476(4) Uani 1 1 d . . . . .
C1 C 0.53820(13) 0.22035(9) 0.46246(5) 0.0280(3) Uani 1 1 d . . . . .
C2 C 0.67096(13) 0.23417(9) 0.48651(6) 0.0286(3) Uani 1 1 d . . . . .
C3 C 0.72447(14) 0.19022(9) 0.53215(6) 0.0319(3) Uani 1 1 d . . . . .
C4 C 0.64337(15) 0.13770(10) 0.55217(6) 0.0357(3) Uani 1 1 d . . . . .
H4 H 0.674410 0.109282 0.583157 0.043 Uiso 1 1 calc R U . . .
C5 C 0.51521(15) 0.12369(10) 0.52885(6) 0.0348(3) Uani 1 1 d . . . . .
H5 H 0.465164 0.085835 0.544923 0.042 Uiso 1 1 calc R U . . .
C6 C 0.45980(14) 0.16162(9) 0.48456(6) 0.0300(3) Uani 1 1 d . . . . .
C7 C 0.86492(15) 0.20111(11) 0.55510(6) 0.0383(4) Uani 1 1 d . . . . .
C8 C 0.94645(16) 0.17245(13) 0.51691(7) 0.0519(5) Uani 1 1 d . . . . .
H8A H 0.929377 0.111504 0.508288 0.078 Uiso 1 1 calc R U . . .
H8B H 1.036426 0.179678 0.531617 0.078 Uiso 1 1 calc R U . . .
H8C H 0.925686 0.207841 0.486408 0.078 Uiso 1 1 calc R U . . .
C9 C 0.89272(18) 0.29606(12) 0.56965(8) 0.0554(5) Uani 1 1 d . . . . .
H9A H 0.876224 0.332129 0.539313 0.083 Uiso 1 1 calc R U . . .
H9B H 0.981831 0.302073 0.585898 0.083 Uiso 1 1 calc R U . . .
H9C H 0.837856 0.314587 0.593040 0.083 Uiso 1 1 calc R U . . .
C10 C 0.90288(18) 0.14590(13) 0.60242(7) 0.0529(5) Uani 1 1 d . . . . .
H10A H 0.853131 0.163503 0.627820 0.079 Uiso 1 1 calc R U . . .
H10B H 0.993429 0.153965 0.615843 0.079 Uiso 1 1 calc R U . . .
H10C H 0.886394 0.084844 0.593932 0.079 Uiso 1 1 calc R U . . .
C11 C 0.32287(14) 0.14337(10) 0.45853(6) 0.0341(3) Uani 1 1 d . . . . .
C12 C 0.25787(16) 0.07816(11) 0.48829(7) 0.0431(4) Uani 1 1 d . . . . .
H12A H 0.306001 0.023925 0.491843 0.065 Uiso 1 1 calc R U . . .
H12B H 0.171360 0.067154 0.470307 0.065 Uiso 1 1 calc R U . . .
H12C H 0.254705 0.101710 0.521751 0.065 Uiso 1 1 calc R U . . .
C13 C 0.32371(16) 0.10578(11) 0.40582(6) 0.0430(4) Uani 1 1 d . . . . .
H13A H 0.360556 0.148098 0.385590 0.064 Uiso 1 1 calc R U . . .
H13B H 0.236558 0.092568 0.389359 0.064 Uiso 1 1 calc R U . . .
H13C H 0.374548 0.052710 0.408939 0.064 Uiso 1 1 calc R U . . .
C14 C 0.24401(15) 0.22705(10) 0.45361(7) 0.0414(4) Uani 1 1 d . . . . .
H14A H 0.243302 0.250916 0.487198 0.062 Uiso 1 1 calc R U . . .
H14B H 0.156851 0.214314 0.436963 0.062 Uiso 1 1 calc R U . . .
H14C H 0.281627 0.269235 0.433545 0.062 Uiso 1 1 calc R U . . .
C15 C 0.85894(14) 0.32803(9) 0.36177(5) 0.0295(3) Uani 1 1 d . . . . .
C16 C 0.80951(14) 0.23969(9) 0.35479(6) 0.0316(3) Uani 1 1 d . . . . .
C17 C 0.88286(16) 0.17353(10) 0.33602(6) 0.0388(4) Uani 1 1 d . . . . .
C18 C 0.99550(17) 0.19904(12) 0.32393(7) 0.0478(4) Uani 1 1 d . . . . .
H18 H 1.044948 0.157280 0.310346 0.057 Uiso 1 1 calc R U . . .
C19 C 1.04246(16) 0.28472(12) 0.33064(7) 0.0481(4) Uani 1 1 d . . . . .
H19 H 1.121783 0.297419 0.321263 0.058 Uiso 1 1 calc R U . . .
C20 C 0.97984(14) 0.34997(10) 0.34984(6) 0.0364(4) Uani 1 1 d . . . . .
C21 C 0.83561(18) 0.07986(11) 0.33119(7) 0.0477(4) Uani 1 1 d . . . . .
C22 C 0.8206(2) 0.04630(12) 0.38310(8) 0.0625(6) Uani 1 1 d . . . . .
H22A H 0.902020 0.050775 0.406339 0.094 Uiso 1 1 calc R U . . .
H22B H 0.793516 -0.014310 0.380326 0.094 Uiso 1 1 calc R U . . .
H22C H 0.756705 0.080931 0.395892 0.094 Uiso 1 1 calc R U . . .
C23 C 0.7080(2) 0.07556(12) 0.29470(8) 0.0654(6) Uani 1 1 d . . . . .
H23A H 0.645870 0.111936 0.307404 0.098 Uiso 1 1 calc R U . . .
H23B H 0.677832 0.015635 0.291929 0.098 Uiso 1 1 calc R U . . .
H23C H 0.718965 0.096378 0.261451 0.098 Uiso 1 1 calc R U . . .
C24 C 0.9290(2) 0.02059(13) 0.31063(8) 0.0680(6) Uani 1 1 d . . . . .
H24A H 0.938676 0.040389 0.277036 0.102 Uiso 1 1 calc R U . . .
H24B H 0.896497 -0.038780 0.308461 0.102 Uiso 1 1 calc R U . . .
H24C H 1.011611 0.022291 0.333252 0.102 Uiso 1 1 calc R U . . .
C25 C 1.03227(15) 0.44128(11) 0.36061(7) 0.0447(4) Uani 1 1 d . . . . .
C26 C 0.94460(17) 0.50770(12) 0.32940(8) 0.0546(5) Uani 1 1 d . . . . .
H26A H 0.935035 0.493276 0.293550 0.082 Uiso 1 1 calc R U . . .
H26B H 0.981586 0.565581 0.335233 0.082 Uiso 1 1 calc R U . . .
H26C H 0.861232 0.506604 0.339503 0.082 Uiso 1 1 calc R U . . .
C27 C 1.04381(18) 0.46034(12) 0.41700(7) 0.0538(5) Uani 1 1 d . . . . .
H27A H 0.959106 0.460751 0.425912 0.081 Uiso 1 1 calc R U . . .
H27B H 1.083951 0.516916 0.424615 0.081 Uiso 1 1 calc R U . . .
H27C H 1.095747 0.415554 0.436509 0.081 Uiso 1 1 calc R U . . .
C28 C 1.16486(17) 0.45031(14) 0.34687(10) 0.0696(6) Uani 1 1 d . . . . .
H28A H 1.223034 0.409023 0.366650 0.104 Uiso 1 1 calc R U . . .
H28B H 1.196314 0.509261 0.354300 0.104 Uiso 1 1 calc R U . . .
H28C H 1.159721 0.438385 0.310889 0.104 Uiso 1 1 calc R U . . .
C29 C 0.65496(14) 0.47911(10) 0.47581(6) 0.0347(3) Uani 1 1 d . . . . .
H29 H 0.710928 0.442611 0.497840 0.042 Uiso 1 1 calc R U . . .
C30 C 0.63170(16) 0.56173(11) 0.49181(6) 0.0407(4) Uani 1 1 d . . . . .
H30 H 0.671571 0.581516 0.524144 0.049 Uiso 1 1 calc R U . . .
C31 C 0.55019(16) 0.61464(10) 0.46026(6) 0.0410(4) Uani 1 1 d . . . . .
H31 H 0.532175 0.671294 0.470619 0.049 Uiso 1 1 calc R U . . .
C32 C 0.49474(15) 0.58425(10) 0.41323(6) 0.0362(4) Uani 1 1 d . . . . .
H32 H 0.437473 0.619483 0.390898 0.043 Uiso 1 1 calc R U . . .
C33 C 0.52403(13) 0.50172(9) 0.39924(5) 0.0286(3) Uani 1 1 d . . . . .
C34 C 0.47709(14) 0.46515(9) 0.34939(5) 0.0298(3) Uani 1 1 d . . . . .
H34 H 0.422003 0.497702 0.324723 0.036 Uiso 1 1 calc R U . . .
C35 C 0.46470(15) 0.35287(10) 0.28908(5) 0.0339(3) Uani 1 1 d . . . . .
H35 H 0.397316 0.390897 0.269869 0.041 Uiso 1 1 calc R U . . .
C36 C 0.41181(14) 0.26298(10) 0.29509(6) 0.0347(3) Uani 1 1 d . . . . .
H36A H 0.338653 0.268060 0.312665 0.042 Uiso 1 1 calc R U . . .
H36B H 0.477715 0.228094 0.316689 0.042 Uiso 1 1 calc R U . . .
C37 C 0.36901(16) 0.21509(12) 0.24539(6) 0.0452(4) Uani 1 1 d . . . . .
C38 C 0.54726(19) 0.30106(12) 0.21060(6) 0.0476(4) Uani 1 1 d . . . . .
C39 C 0.57660(17) 0.34647(10) 0.26171(6) 0.0399(4) Uani 1 1 d . . . . .
H39A H 0.646223 0.314959 0.283486 0.048 Uiso 1 1 calc R U . . .
H39B H 0.607464 0.405596 0.256664 0.048 Uiso 1 1 calc R U . . .
C40 C 0.24544(19) 0.25199(17) 0.21493(8) 0.0683(6) Uani 1 1 d . . . . .
H40A H 0.253857 0.314705 0.211473 0.102 Uiso 1 1 calc R U . . .
H40B H 0.174936 0.239488 0.232437 0.102 Uiso 1 1 calc R U . . .
H40C H 0.228690 0.225317 0.181442 0.102 Uiso 1 1 calc R U . . .
C41 C 0.34844(19) 0.11957(12) 0.25619(8) 0.0576(5) Uani 1 1 d . . . . .
H41A H 0.318267 0.089129 0.224430 0.086 Uiso 1 1 calc R U . . .
H41B H 0.285134 0.114376 0.278078 0.086 Uiso 1 1 calc R U . . .
H41C H 0.428728 0.093988 0.272985 0.086 Uiso 1 1 calc R U . . .
C42 C 0.4736(3) 0.35901(15) 0.16920(7) 0.0742(7) Uani 1 1 d . . . . .
H42A H 0.447620 0.324992 0.138417 0.111 Uiso 1 1 calc R U . . .
H42B H 0.527943 0.406902 0.162374 0.111 Uiso 1 1 calc R U . . .
H42C H 0.398119 0.382137 0.180361 0.111 Uiso 1 1 calc R U . . .
C43 C 0.6729(2) 0.27498(13) 0.19579(8) 0.0625(6) Uani 1 1 d . . . . .
H43A H 0.715481 0.232004 0.219744 0.094 Uiso 1 1 calc R U . . .
H43B H 0.727288 0.326062 0.196294 0.094 Uiso 1 1 calc R U . . .
H43C H 0.656721 0.250112 0.161830 0.094 Uiso 1 1 calc R U . . .
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'
Ni Ni 0.3393 1.1124 '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 O2 93.53(19) . . ?
O3 Co1 O1 172.0(3) . . ?
O2 Co1 O1 81.80(17) . . ?
O3 Co1 O4 80.71(16) . . ?
O2 Co1 O4 88.17(18) . . ?
O1 Co1 O4 92.66(18) . . ?
O3 Co1 N1 88.74(18) . . ?
O2 Co1 N1 92.49(19) . . ?
O1 Co1 N1 97.87(19) . . ?
O4 Co1 N1 169.4(2) . . ?
O3 Co1 N2 92.73(18) . . ?
O2 Co1 N2 169.2(2) . . ?
O1 Co1 N2 92.90(18) . . ?
O4 Co1 N2 101.53(19) . . ?
N1 Co1 N2 78.85(16) . . ?
O3 Ni1 O1 171.84(5) . . ?
O3 Ni1 O2 93.39(4) . . ?
O1 Ni1 O2 81.44(4) . . ?
O3 Ni1 O4 80.88(4) . . ?
O1 Ni1 O4 92.57(4) . . ?
O2 Ni1 O4 87.99(5) . . ?
O3 Ni1 N1 88.82(4) . . ?
O1 Ni1 N1 97.65(5) . . ?
O2 Ni1 N1 92.18(5) . . ?
O4 Ni1 N1 169.69(5) . . ?
O3 Ni1 N2 93.12(5) . . ?
O1 Ni1 N2 93.00(5) . . ?
O2 Ni1 N2 168.92(5) . . ?
O4 Ni1 N2 101.89(5) . . ?
N1 Ni1 N2 79.01(5) . . ?
C1 O1 Co1 112.27(16) . . ?
C1 O1 Ni1 112.51(9) . . ?
C2 O2 Co1 112.49(15) . . ?
C2 O2 Ni1 112.59(9) . . ?
C15 O3 Ni1 113.22(9) . . ?
C15 O3 Co1 113.22(15) . . ?
C16 O4 Ni1 111.72(9) . . ?
C16 O4 Co1 111.80(15) . . ?
C29 N1 C33 118.43(13) . . ?
C29 N1 Co1 127.01(16) . . ?
C33 N1 Co1 114.33(15) . . ?
C29 N1 Ni1 127.24(10) . . ?
C33 N1 Ni1 114.08(9) . . ?
C34 N2 C35 119.07(13) . . ?
C34 N2 Ni1 113.23(10) . . ?
C35 N2 Ni1 127.66(9) . . ?
C34 N2 Co1 113.14(16) . . ?
C35 N2 Co1 127.75(15) . . ?
O5 N3 C37 116.17(15) . . ?
O5 N3 C38 116.51(14) . . ?
C37 N3 C38 123.85(13) . . ?
O1 C1 C6 123.44(13) . . ?
O1 C1 C2 116.52(12) . . ?
C6 C1 C2 120.03(13) . . ?
O2 C2 C3 122.58(13) . . ?
O2 C2 C1 116.36(13) . . ?
C3 C2 C1 121.05(13) . . ?
C4 C3 C2 115.91(14) . . ?
C4 C3 C7 123.60(14) . . ?
C2 C3 C7 120.47(13) . . ?
C3 C4 C5 123.18(15) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C6 C5 C4 123.65(14) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 116.11(14) . . ?
C5 C6 C11 123.34(13) . . ?
C1 C6 C11 120.55(13) . . ?
C10 C7 C3 111.72(14) . . ?
C10 C7 C8 107.62(14) . . ?
C3 C7 C8 109.55(13) . . ?
C10 C7 C9 108.08(15) . . ?
C3 C7 C9 109.88(13) . . ?
C8 C7 C9 109.94(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 111.63(13) . . ?
C12 C11 C14 107.70(12) . . ?
C6 C11 C14 110.46(12) . . ?
C12 C11 C13 108.38(13) . . ?
C6 C11 C13 109.14(12) . . ?
C14 C11 C13 109.47(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C20 122.40(13) . . ?
O3 C15 C16 116.73(13) . . ?
C20 C15 C16 120.86(13) . . ?
O4 C16 C17 123.78(14) . . ?
O4 C16 C15 116.12(13) . . ?
C17 C16 C15 120.09(14) . . ?
C18 C17 C16 116.25(15) . . ?
C18 C17 C21 123.09(15) . . ?
C16 C17 C21 120.65(15) . . ?
C17 C18 C19 123.29(16) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C20 C19 C18 123.51(16) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C19 C20 C15 115.94(15) . . ?
C19 C20 C25 124.50(15) . . ?
C15 C20 C25 119.53(14) . . ?
C22 C21 C17 109.31(14) . . ?
C22 C21 C24 108.21(15) . . ?
C17 C21 C24 111.64(17) . . ?
C22 C21 C23 110.13(18) . . ?
C17 C21 C23 109.73(14) . . ?
C24 C21 C23 107.80(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C27 109.11(14) . . ?
C20 C25 C26 110.27(14) . . ?
C27 C25 C26 110.31(16) . . ?
C20 C25 C28 111.21(15) . . ?
C27 C25 C28 108.07(16) . . ?
C26 C25 C28 107.86(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 122.44(15) . . ?
N1 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 119.07(15) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.06(15) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 118.90(15) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
N1 C33 C32 122.05(14) . . ?
N1 C33 C34 114.49(12) . . ?
C32 C33 C34 123.43(14) . . ?
N2 C34 C33 119.16(13) . . ?
N2 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N2 C35 C36 108.65(12) . . ?
N2 C35 C39 108.09(13) . . ?
C36 C35 C39 109.52(12) . . ?
N2 C35 H35 110.2 . . ?
C36 C35 H35 110.2 . . ?
C39 C35 H35 110.2 . . ?
C35 C36 C37 114.06(13) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N3 C37 C36 108.24(13) . . ?
N3 C37 C41 107.85(14) . . ?
C36 C37 C41 109.36(15) . . ?
N3 C37 C40 110.09(16) . . ?
C36 C37 C40 112.47(15) . . ?
C41 C37 C40 108.71(16) . . ?
N3 C38 C43 108.20(15) . . ?
N3 C38 C39 109.19(13) . . ?
C43 C38 C39 108.11(16) . . ?
N3 C38 C42 109.71(17) . . ?
C43 C38 C42 108.99(16) . . ?
C39 C38 C42 112.54(15) . . ?
C35 C39 C38 114.63(15) . . ?
C35 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C35 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 O3 1.990(4) . ?
Co1 O2 1.996(5) . ?
Co1 O1 1.998(4) . ?
Co1 O4 2.038(4) . ?
Co1 N1 2.057(4) . ?
Co1 N2 2.106(5) . ?
Ni1 O3 1.9849(10) . ?
Ni1 O1 2.0032(11) . ?
Ni1 O2 2.0047(11) . ?
Ni1 O4 2.0352(11) . ?
Ni1 N1 2.0590(12) . ?
Ni1 N2 2.0973(13) . ?
O1 C1 1.2878(17) . ?
O2 C2 1.2875(17) . ?
O3 C15 1.2830(17) . ?
O4 C16 1.2856(18) . ?
O5 N3 1.2803(18) . ?
N1 C29 1.3322(19) . ?
N1 C33 1.3497(18) . ?
N2 C34 1.2719(18) . ?
N2 C35 1.4719(19) . ?
N3 C37 1.492(2) . ?
N3 C38 1.495(2) . ?
C1 C6 1.438(2) . ?
C1 C2 1.468(2) . ?
C2 C3 1.432(2) . ?
C3 C4 1.370(2) . ?
C3 C7 1.529(2) . ?
C4 C5 1.419(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.533(2) . ?
C7 C10 1.529(2) . ?
C7 C8 1.532(2) . ?
C7 C9 1.535(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(2) . ?
C11 C14 1.538(2) . ?
C11 C13 1.538(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.431(2) . ?
C15 C16 1.465(2) . ?
C16 C17 1.437(2) . ?
C17 C18 1.364(2) . ?
C17 C21 1.532(2) . ?
C18 C19 1.417(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.528(2) . ?
C21 C22 1.530(3) . ?
C21 C24 1.533(3) . ?
C21 C23 1.534(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.533(3) . ?
C25 C26 1.536(2) . ?
C25 C28 1.538(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.386(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.462(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.521(2) . ?
C35 C39 1.521(2) . ?
C35 H35 1.0000 . ?
C36 C37 1.528(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C41 1.529(3) . ?
C37 C40 1.536(3) . ?
C38 C43 1.526(3) . ?
C38 C39 1.529(2) . ?
C38 C42 1.535(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
