#------------------------------------------------------------------------------
#$Date: 2022-10-14 02:03:44 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711487.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_7711487
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            'C34.53 H42 Co F6 N4 O2.53 P'
_chemical_formula_weight         757.46
_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                90.741(3)
_cell_angle_beta                 95.833(2)
_cell_angle_gamma                101.638(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7477(2)
_cell_length_b                   10.1501(3)
_cell_length_c                   19.8757(6)
_cell_measurement_reflns_used    6928
_cell_measurement_temperature    85(1)
_cell_measurement_theta_max      30.8500
_cell_measurement_theta_min      3.3690
_cell_volume                     1718.52(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      85(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17694
_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         29.330
_diffrn_reflns_theta_min         2.814
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       plate
_exptl_crystal_F_000             787
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0802P)²+2.3817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7368
_reflns_number_total             9409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02874c2.cif
_cod_data_source_block           2_85
_cod_original_cell_volume        1718.53(9)
_cod_database_code               7711487
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.940
_oxdiff_exptl_absorpt_empirical_full_max 1.104
_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, -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 0.53888(5) 0.40451(4) 0.23858(2) 0.02089(12) Uani 1 1 d . . . . .
P1 P 0.08545(11) 0.85044(10) 0.10110(5) 0.0349(2) Uani 1 1 d . . . . .
F2 F 0.2638(3) 0.8715(3) 0.12711(15) 0.0633(8) Uani 1 1 d . . . . .
F3 F 0.1249(4) 0.9742(3) 0.05298(14) 0.0697(8) Uani 1 1 d . . . . .
O1 O 0.5962(3) 0.3357(2) 0.32613(12) 0.0295(5) Uani 1 1 d . . . . .
O2 O 0.6616(3) 0.5732(2) 0.27844(12) 0.0317(5) Uani 1 1 d . . . . .
F4 F 0.0625(3) 0.9551(3) 0.15898(13) 0.0555(7) Uani 1 1 d . . . . .
F5 F 0.0399(4) 0.7314(3) 0.14897(17) 0.0796(10) Uani 1 1 d . . . . .
F6 F -0.0984(3) 0.8361(4) 0.07665(17) 0.0865(11) Uani 1 1 d . . . . .
N1 N 0.7214(3) 0.3557(3) 0.19661(13) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.3174(3) 0.3972(2) 0.27040(12) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.6689(3) 0.4325(3) 0.37076(16) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.4534(3) 0.4527(3) 0.14259(12) 0.0222(5) Uani 1 1 d . . . . .
C23 C 0.7053(4) 0.2231(3) 0.18350(16) 0.0273(6) Uani 1 1 d . . . . .
F1 F 0.0969(4) 0.7502(4) 0.04080(16) 0.0808(10) Uani 1 1 d . . . . .
N4 N 0.4380(3) 0.2121(3) 0.20937(13) 0.0236(5) Uani 1 1 d . . . . .
C12 C 0.7074(4) 0.8680(3) 0.33057(18) 0.0339(7) Uani 1 1 d . . . . .
H12A H 0.646734 0.806378 0.294647 0.051 Uiso 1 1 calc R U . . .
H12B H 0.642162 0.874687 0.367238 0.051 Uiso 1 1 calc R U . . .
H12C H 0.740572 0.957217 0.312254 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7041(4) 0.1629(3) 0.43906(19) 0.0331(8) Uani 1 1 d . . . . .
H8A H 0.678194 0.159563 0.389842 0.050 Uiso 1 1 calc R U . . .
H8B H 0.818420 0.181601 0.449821 0.050 Uiso 1 1 calc R U . . .
H8C H 0.658753 0.076202 0.457316 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0265(4) 0.3393(4) 0.32055(17) 0.0322(7) Uani 1 1 d . . . . .
H18A H -0.071654 0.319999 0.338729 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7009(4) 0.4098(3) 0.44007(17) 0.0283(7) Uani 1 1 d . . . . .
C22 C 0.5683(4) 0.1373(3) 0.21205(17) 0.0284(6) Uani 1 1 d . . . . .
H22A H 0.533966 0.051509 0.185349 0.034 Uiso 1 1 calc R U . . .
H22B H 0.598726 0.116364 0.259435 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9435(4) 0.9133(3) 0.41377(18) 0.0339(7) Uani 1 1 d . . . . .
H14A H 1.037185 0.881433 0.432307 0.051 Uiso 1 1 calc R U . . .
H14B H 0.975009 1.002154 0.394872 0.051 Uiso 1 1 calc R U . . .
H14C H 0.876599 0.919625 0.449856 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1019(4) 0.4699(3) 0.31356(16) 0.0291(7) Uani 1 1 d . . . . .
H19A H 0.055822 0.541724 0.327158 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8021(4) 0.6720(3) 0.38487(17) 0.0269(6) Uani 1 1 d . . . . .
C11 C 0.8526(4) 0.8144(3) 0.35807(17) 0.0287(7) Uani 1 1 d . . . . .
C20 C 0.2459(4) 0.4982(3) 0.28660(15) 0.0232(6) Uani 1 1 d . . . . .
C7 C 0.6368(4) 0.2746(3) 0.47066(17) 0.0288(7) Uani 1 1 d . . . . .
C17 C 0.0957(4) 0.2365(3) 0.30068(17) 0.0297(7) Uani 1 1 d . . . . .
H17A H 0.044287 0.145119 0.303221 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5723(4) 0.6957(3) 0.14410(16) 0.0309(7) Uani 1 1 d . . . . .
H34A H 0.564934 0.772872 0.115714 0.046 Uiso 1 1 calc R U . . .
H34B H 0.542895 0.713508 0.189105 0.046 Uiso 1 1 calc R U . . .
H34C H 0.680322 0.681352 0.148248 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7922(4) 0.5175(3) 0.47894(17) 0.0288(7) Uani 1 1 d . . . . .
H5A H 0.821915 0.505085 0.525369 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3272(4) 0.1614(3) 0.25940(18) 0.0293(7) Uani 1 1 d . . . . .
H15A H 0.385605 0.135431 0.300730 0.035 Uiso 1 1 calc R U . . .
H15B H 0.250994 0.080699 0.240205 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6792(5) 0.2772(4) 0.54722(19) 0.0394(9) Uani 1 1 d . . . . .
H10A H 0.636196 0.189142 0.564759 0.059 Uiso 1 1 calc R U . . .
H10B H 0.793612 0.297536 0.557474 0.059 Uiso 1 1 calc R U . . .
H10C H 0.634874 0.346491 0.568536 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7124(4) 0.5634(3) 0.34374(16) 0.0248(6) Uani 1 1 d . . . . .
C21 C 0.3208(4) 0.6391(3) 0.27292(18) 0.0301(7) Uani 1 1 d . . . . .
H21A H 0.256071 0.700496 0.287199 0.045 Uiso 1 1 calc R U . . .
H21B H 0.425385 0.662206 0.298169 0.045 Uiso 1 1 calc R U . . .
H21C H 0.330348 0.647370 0.224374 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2413(3) 0.2692(3) 0.27703(16) 0.0239(6) Uani 1 1 d . . . . .
C4 C 0.8418(4) 0.6441(3) 0.45182(17) 0.0288(7) Uani 1 1 d . . . . .
H4A H 0.905384 0.713777 0.480574 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8085(4) 0.1730(4) 0.1469(2) 0.0421(9) Uani 1 1 d . . . . .
H24A H 0.796806 0.078970 0.138338 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4644(4) 0.5735(3) 0.11262(16) 0.0276(6) Uani 1 1 d . . . . .
C29 C 0.3650(3) 0.3418(3) 0.10903(15) 0.0239(6) Uani 1 1 d . . . . .
C31 C 0.2865(5) 0.4708(5) 0.01837(19) 0.0506(11) Uani 1 1 d . . . . .
H31A H 0.226518 0.478012 -0.023537 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3784(5) 0.5832(4) 0.05118(19) 0.0449(9) Uani 1 1 d . . . . .
H32A H 0.382999 0.668613 0.031575 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9576(5) 0.8105(3) 0.3008(2) 0.0388(9) Uani 1 1 d . . . . .
H13A H 0.900827 0.747472 0.264623 0.058 Uiso 1 1 calc R U . . .
H13B H 0.985375 0.900629 0.282760 0.058 Uiso 1 1 calc R U . . .
H13C H 1.053384 0.781008 0.318519 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2820(4) 0.3472(4) 0.04684(16) 0.0352(8) Uani 1 1 d . . . . .
H30A H 0.222924 0.267401 0.024011 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8411(4) 0.4440(4) 0.17442(18) 0.0390(8) Uani 1 1 d . . . . .
H27A H 0.852182 0.537401 0.184443 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4563(4) 0.2431(4) 0.4571(2) 0.0390(9) Uani 1 1 d . . . . .
H9A H 0.425421 0.240756 0.408200 0.058 Uiso 1 1 calc R U . . .
H9B H 0.414461 0.155471 0.475328 0.058 Uiso 1 1 calc R U . . .
H9C H 0.414147 0.313007 0.479047 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9475(5) 0.4004(5) 0.1374(2) 0.0505(11) Uani 1 1 d . . . . .
H26A H 1.031732 0.462866 0.121870 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3573(4) 0.2079(3) 0.13976(18) 0.0333(7) Uani 1 1 d . . . . .
H28A H 0.245656 0.164149 0.140640 0.040 Uiso 1 1 calc R U . . .
H28B H 0.404471 0.151007 0.110396 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9292(5) 0.2639(5) 0.1233(2) 0.0515(11) Uani 1 1 d . . . . .
H25A H 1.000332 0.232471 0.097049 0.062 Uiso 1 1 calc R U . . .
O3 O 0.500000 0.000000 0.000000 0.160(5) Uiso 0.977(19) 2 d S . P . .
C35 C 0.5846(11) 0.0924(10) 0.0311(5) 0.050(2) Uiso 0.488(10) 1 d . . 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 83.31(10) . . ?
O2 Co1 N1 93.71(10) . . ?
O1 Co1 N1 93.90(10) . . ?
O2 Co1 N4 169.04(10) . . ?
O1 Co1 N4 86.97(10) . . ?
N1 Co1 N4 81.88(11) . . ?
O2 Co1 N3 104.63(10) . . ?
O1 Co1 N3 171.78(10) . . ?
N1 Co1 N3 87.79(10) . . ?
N4 Co1 N3 85.30(10) . . ?
O2 Co1 N2 103.53(9) . . ?
O1 Co1 N2 86.70(9) . . ?
N1 Co1 N2 162.69(11) . . ?
N4 Co1 N2 80.88(10) . . ?
N3 Co1 N2 89.31(9) . . ?
F5 P1 F2 92.72(19) . . ?
F5 P1 F1 91.66(19) . . ?
F2 P1 F1 93.95(18) . . ?
F5 P1 F3 177.39(19) . . ?
F2 P1 F3 89.29(16) . . ?
F1 P1 F3 89.86(19) . . ?
F5 P1 F6 88.2(2) . . ?
F2 P1 F6 176.86(19) . . ?
F1 P1 F6 89.03(18) . . ?
F3 P1 F6 89.75(19) . . ?
F5 P1 F4 90.06(16) . . ?
F2 P1 F4 89.97(15) . . ?
F1 P1 F4 175.64(18) . . ?
F3 P1 F4 88.28(16) . . ?
F6 P1 F4 87.02(16) . . ?
C1 O1 Co1 112.71(18) . . ?
C2 O2 Co1 112.60(19) . . ?
C23 N1 C27 120.2(3) . . ?
C23 N1 Co1 113.8(2) . . ?
C27 N1 Co1 125.5(3) . . ?
C16 N2 C20 118.2(2) . . ?
C16 N2 Co1 111.49(19) . . ?
C20 N2 Co1 130.2(2) . . ?
O1 C1 C6 122.9(3) . . ?
O1 C1 C2 115.4(3) . . ?
C6 C1 C2 121.7(3) . . ?
C29 N3 C33 118.6(3) . . ?
C29 N3 Co1 110.4(2) . . ?
C33 N3 Co1 130.8(2) . . ?
N1 C23 C24 121.7(3) . . ?
N1 C23 C22 114.2(3) . . ?
C24 C23 C22 124.0(3) . . ?
C15 N4 C28 112.0(3) . . ?
C15 N4 C22 111.0(2) . . ?
C28 N4 C22 111.0(2) . . ?
C15 N4 Co1 106.71(18) . . ?
C28 N4 Co1 109.9(2) . . ?
C22 N4 Co1 105.93(18) . . ?
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 . . ?
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 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C5 C6 C1 116.1(3) . . ?
C5 C6 C7 122.2(3) . . ?
C1 C6 C7 121.8(3) . . ?
N4 C22 C23 108.6(3) . . ?
N4 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
N4 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
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 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C4 C3 C2 116.2(3) . . ?
C4 C3 C11 121.2(3) . . ?
C2 C3 C11 122.6(3) . . ?
C14 C11 C12 107.7(3) . . ?
C14 C11 C13 108.5(3) . . ?
C12 C11 C13 108.9(3) . . ?
C14 C11 C3 111.7(3) . . ?
C12 C11 C3 110.0(3) . . ?
C13 C11 C3 110.0(2) . . ?
N2 C20 C19 120.5(3) . . ?
N2 C20 C21 118.8(3) . . ?
C19 C20 C21 120.7(3) . . ?
C10 C7 C6 112.0(3) . . ?
C10 C7 C8 108.2(3) . . ?
C6 C7 C8 110.0(2) . . ?
C10 C7 C9 107.6(3) . . ?
C6 C7 C9 108.9(3) . . ?
C8 C7 C9 110.1(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
N4 C15 C16 109.6(2) . . ?
N4 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
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 . . ?
O2 C2 C3 124.0(3) . . ?
O2 C2 C1 115.3(3) . . ?
C3 C2 C1 120.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C16 C17 123.2(3) . . ?
N2 C16 C15 116.0(3) . . ?
C17 C16 C15 120.8(3) . . ?
C3 C4 C5 122.9(3) . . ?
C3 C4 H4A 118.5 . . ?
C5 C4 H4A 118.5 . . ?
C25 C24 C23 117.8(4) . . ?
C25 C24 H24A 121.1 . . ?
C23 C24 H24A 121.1 . . ?
N3 C33 C32 120.2(3) . . ?
N3 C33 C34 120.7(3) . . ?
C32 C33 C34 119.0(3) . . ?
N3 C29 C30 122.6(3) . . ?
N3 C29 C28 119.3(3) . . ?
C30 C29 C28 118.1(3) . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
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 . . ?
C29 C30 C31 118.6(3) . . ?
C29 C30 H30A 120.7 . . ?
C31 C30 H30A 120.7 . . ?
N1 C27 C26 120.9(4) . . ?
N1 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
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 . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
N4 C28 C29 114.7(3) . . ?
N4 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
N4 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C35 O3 C35 180.0 . 2_655 ?
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 1.939(3) . ?
Co1 O1 1.940(2) . ?
Co1 N1 2.017(3) . ?
Co1 N4 2.025(3) . ?
Co1 N3 2.079(2) . ?
Co1 N2 2.086(2) . ?
P1 F5 1.561(3) . ?
P1 F2 1.563(3) . ?
P1 F1 1.586(3) . ?
P1 F3 1.593(3) . ?
P1 F6 1.609(3) . ?
P1 F4 1.611(3) . ?
O1 C1 1.329(4) . ?
O2 C2 1.340(4) . ?
N1 C23 1.344(4) . ?
N1 C27 1.348(4) . ?
N2 C16 1.349(4) . ?
N2 C20 1.355(4) . ?
C1 C6 1.409(5) . ?
C1 C2 1.434(4) . ?
N3 C29 1.355(4) . ?
N3 C33 1.360(4) . ?
C23 C24 1.383(5) . ?
C23 C22 1.499(5) . ?
N4 C15 1.484(4) . ?
N4 C28 1.484(4) . ?
N4 C22 1.489(4) . ?
C12 C11 1.534(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 C7 1.534(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 C19 1.372(5) . ?
C18 C17 1.380(5) . ?
C18 H18A 0.9500 . ?
C6 C5 1.390(5) . ?
C6 C7 1.532(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C14 C11 1.528(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 C20 1.397(4) . ?
C19 H19A 0.9500 . ?
C3 C4 1.388(5) . ?
C3 C2 1.413(5) . ?
C3 C11 1.543(4) . ?
C11 C13 1.538(4) . ?
C20 C21 1.489(4) . ?
C7 C10 1.528(5) . ?
C7 C9 1.542(5) . ?
C17 C16 1.382(4) . ?
C17 H17A 0.9500 . ?
C34 C33 1.487(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C5 C4 1.404(4) . ?
C5 H5A 0.9500 . ?
C15 C16 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4A 0.9500 . ?
C24 C25 1.380(6) . ?
C24 H24A 0.9500 . ?
C33 C32 1.383(5) . ?
C29 C30 1.376(4) . ?
C29 C28 1.489(5) . ?
C31 C32 1.370(6) . ?
C31 C30 1.378(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30A 0.9500 . ?
C27 C26 1.379(6) . ?
C27 H27A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 C25 1.384(7) . ?
C26 H26A 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C25 H25A 0.9500 . ?
O3 C35 1.192(10) . ?
O3 C35 1.192(10) 2_655 ?
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 C6 170.3(2) . . . . ?
Co1 O1 C1 C2 -9.3(3) . . . . ?
C27 N1 C23 C24 -0.5(5) . . . . ?
Co1 N1 C23 C24 171.5(3) . . . . ?
C27 N1 C23 C22 179.3(3) . . . . ?
Co1 N1 C23 C22 -8.8(3) . . . . ?
O1 C1 C6 C5 173.4(3) . . . . ?
C2 C1 C6 C5 -7.1(4) . . . . ?
O1 C1 C6 C7 -7.3(4) . . . . ?
C2 C1 C6 C7 172.2(2) . . . . ?
C15 N4 C22 C23 -157.5(3) . . . . ?
C28 N4 C22 C23 77.3(3) . . . . ?
Co1 N4 C22 C23 -42.0(3) . . . . ?
N1 C23 C22 N4 34.4(4) . . . . ?
C24 C23 C22 N4 -145.8(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C4 C3 C11 C14 -1.2(4) . . . . ?
C2 C3 C11 C14 178.0(3) . . . . ?
C4 C3 C11 C12 -120.8(3) . . . . ?
C2 C3 C11 C12 58.4(4) . . . . ?
C4 C3 C11 C13 119.3(3) . . . . ?
C2 C3 C11 C13 -61.5(4) . . . . ?
C16 N2 C20 C19 4.1(4) . . . . ?
Co1 N2 C20 C19 -173.4(2) . . . . ?
C16 N2 C20 C21 -173.8(3) . . . . ?
Co1 N2 C20 C21 8.7(4) . . . . ?
C18 C19 C20 N2 -3.6(5) . . . . ?
C18 C19 C20 C21 174.2(3) . . . . ?
C5 C6 C7 C10 2.6(4) . . . . ?
C1 C6 C7 C10 -176.6(3) . . . . ?
C5 C6 C7 C8 -117.7(3) . . . . ?
C1 C6 C7 C8 63.0(4) . . . . ?
C5 C6 C7 C9 121.5(3) . . . . ?
C1 C6 C7 C9 -57.7(4) . . . . ?
C19 C18 C17 C16 2.5(5) . . . . ?
C1 C6 C5 C4 3.7(4) . . . . ?
C7 C6 C5 C4 -175.6(3) . . . . ?
C28 N4 C15 C16 -79.2(3) . . . . ?
C22 N4 C15 C16 156.1(3) . . . . ?
Co1 N4 C15 C16 41.2(3) . . . . ?
Co1 O2 C2 C3 -179.0(2) . . . . ?
Co1 O2 C2 C1 0.8(3) . . . . ?
C4 C3 C2 O2 178.7(3) . . . . ?
C11 C3 C2 O2 -0.6(4) . . . . ?
C4 C3 C2 C1 -1.1(4) . . . . ?
C11 C3 C2 C1 179.7(2) . . . . ?
O1 C1 C2 O2 5.7(4) . . . . ?
C6 C1 C2 O2 -173.9(2) . . . . ?
O1 C1 C2 C3 -174.5(2) . . . . ?
C6 C1 C2 C3 5.9(4) . . . . ?
C20 N2 C16 C17 -1.2(5) . . . . ?
Co1 N2 C16 C17 176.7(3) . . . . ?
C20 N2 C16 C15 -179.1(3) . . . . ?
Co1 N2 C16 C15 -1.2(3) . . . . ?
C18 C17 C16 N2 -2.1(5) . . . . ?
C18 C17 C16 C15 175.6(3) . . . . ?
N4 C15 C16 N2 -26.8(4) . . . . ?
N4 C15 C16 C17 155.3(3) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C11 C3 C4 C5 177.0(3) . . . . ?
C6 C5 C4 C3 0.9(5) . . . . ?
N1 C23 C24 C25 -0.7(5) . . . . ?
C22 C23 C24 C25 179.6(3) . . . . ?
C29 N3 C33 C32 4.3(4) . . . . ?
Co1 N3 C33 C32 -170.7(3) . . . . ?
C29 N3 C33 C34 -173.8(3) . . . . ?
Co1 N3 C33 C34 11.3(4) . . . . ?
C33 N3 C29 C30 -2.1(4) . . . . ?
Co1 N3 C29 C30 173.8(2) . . . . ?
C33 N3 C29 C28 177.3(3) . . . . ?
Co1 N3 C29 C28 -6.8(3) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
N3 C33 C32 C31 -2.9(6) . . . . ?
C34 C33 C32 C31 175.3(4) . . . . ?
N3 C29 C30 C31 -1.5(5) . . . . ?
C28 C29 C30 C31 179.1(4) . . . . ?
C32 C31 C30 C29 2.9(6) . . . . ?
C23 N1 C27 C26 0.8(5) . . . . ?
Co1 N1 C27 C26 -170.1(3) . . . . ?
N1 C27 C26 C25 0.1(6) . . . . ?
C15 N4 C28 C29 116.9(3) . . . . ?
C22 N4 C28 C29 -118.4(3) . . . . ?
Co1 N4 C28 C29 -1.5(3) . . . . ?
N3 C29 C28 N4 5.8(4) . . . . ?
C30 C29 C28 N4 -174.7(3) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C27 C26 C25 C24 -1.2(6) . . . . ?
