#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:21:38 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714944.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_7714944
loop_
_publ_author_name
'Fischer, Tristan E.'
'Janetzki, Jett T.'
'M Zahir, F Zahra'
'Gable, Robert W.'
'Starikova, Alyona A.'
'Boskovic, Colette'
_publ_section_title
;
 Tuning valence tautomerism in a family of dinuclear cobalt complexes
 incorporating a conjugated bridging bis(dioxolene) ligand with weak
 communication.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3104
_journal_page_last               3117
_journal_paper_doi               10.1039/d3dt04162j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C52 H48 Co2 N10 O6, 2(F6 P), 2(C2 H3 N), 2(C7 H8)'
_chemical_formula_sum            'C70 H70 Co2 F12 N12 O6 P2'
_chemical_formula_weight         1583.18
_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_date             2023-08-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.436(2)
_cell_angle_beta                 101.986(2)
_cell_angle_gamma                111.088(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6957(2)
_cell_length_b                   10.8984(2)
_cell_length_c                   20.7669(4)
_cell_measurement_reflns_used    10623
_cell_measurement_temperature    99(3)
_cell_measurement_theta_max      75.0500
_cell_measurement_theta_min      2.3010
_cell_volume                     1776.57(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      98.99(10)
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   7.00   0.50    1.40    --   48.20 -19.00  90.00   52
  2  ω     30.00  70.00   0.50    1.40    --   48.20 -93.00 133.00   80
  3  ω     52.00  95.00   0.50    1.40    --   48.20-125.00  30.00   86
  4  ω     46.00  71.00   0.50    5.61    --  107.75 -93.00 133.00   50
  5  ω     64.00 106.00   0.50    5.61    --  107.75 -94.00 120.00   84
  6  ω     81.00 107.00   0.50    5.61    --  107.75-125.00  60.00   52
  7  ω     84.00 110.00   0.50    5.61    --  107.75-125.00  30.00   52
  8  ω     81.00 107.00   0.50    5.61    --  107.75-107.00  84.72   52
  9  ω     78.00 103.00   0.50    5.61    --  107.75 -94.00  90.00   50
 10  ω     49.00  97.00   0.50    5.61    --  107.75 -94.00  60.00   96
 11  ω     40.00  66.00   0.50    5.61    --  107.75-125.00  60.00   52
 12  ω     37.00 106.00   0.50    5.61    --  107.75 -94.00  30.00  138
 13  ω     77.00 112.00   0.50    5.61    --  107.75-125.00 -30.00   70
 14  ω     81.00 106.00   0.50    5.61    --  107.75 -94.00 -60.00   50
 15  ω     80.00 105.00   0.50    5.61    --  107.75 -94.00 -90.00   50
 16  ω     58.00  84.00   0.50    5.61    --  107.75 -94.00-120.00   52
 17  ω     72.00 104.00   0.50    5.61    --  107.75 -94.00-180.00   64
 18  ω     58.00  84.00   0.50    5.61    --  107.75-125.00-150.00   52
 19  ω     41.00  66.00   0.50    5.61    --  107.75 -94.00-180.00   50
 20  ω     37.00 106.00   0.50    5.61    --  107.75 -94.00-150.00  138
 21  ω     36.00  76.00   0.50    5.61    --  107.75 -94.00 -60.00   80
 22  ω     60.00 104.00   0.50    5.61    --  107.75 -94.00 -30.00   88
 23  ω     37.00  78.00   0.50    5.61    --  107.75-125.00  30.00   82
 24  ω     35.00  72.00   0.50    5.61    --  107.75 -94.00  90.00   74
 25  ω     41.00  67.00   0.50    5.61    --  107.75 -61.00  90.00   52
 26  ω     37.00 104.00   0.50    5.61    --  107.75 -94.00 150.00  134
 27  ω     36.00  69.00   0.50    5.61    --  107.75 -61.00 150.00   66
 28  ω     40.00  65.00   0.50    5.61    --  107.75-107.00  84.72   50
 29  ω     35.00  60.00   0.50    5.61    --  107.75 -61.00  30.00   50
 30  ω     42.00  67.00   0.50    5.61    --  107.75 -61.00  60.00   50
 31  ω     35.00  60.00   0.50    5.61    --  107.75 -61.00   0.00   50
 32  ω     35.00  68.00   0.50    5.61    --  107.75 -61.00 -60.00   66
 33  ω     41.00  67.00   0.50    5.61    --  107.75 -61.00-120.00   52
 34  ω     40.00  65.00   0.50    5.61    --  107.75 -61.00-150.00   50
 35  ω     35.00  61.00   0.50    5.61    --  107.75 -94.00 -90.00   52
 36  ω     40.00  66.00   0.50    5.61    --  107.75-125.00 -30.00   52
 37  ω     42.00  69.00   0.50    5.61    --  107.75 -61.00 -90.00   54
 38  ω     95.00 129.00   0.50    5.61    --  107.75  15.00-120.00   68
 39  ω    138.00 175.00   0.50    5.61    --  107.75  15.00 -90.00   74
 40  ω    144.00 176.00   0.50    5.61    --  107.75  15.00-120.00   64
 41  ω    142.00 168.00   0.50    5.61    --  107.75  77.00-180.00   52
 42  ω    147.00 177.00   0.50    5.61    --  107.75  77.00-150.00   60
 43  ω    110.00 136.00   0.50    5.61    --  107.75  93.00-114.00   52
 44  ω    113.00 143.00   0.50    5.61    --  107.75  77.00-150.00   60
 45  ω     94.00 127.00   0.50    5.61    --  107.75  15.00 -90.00   66
 46  ω    102.00 174.00   0.50    5.61    --  107.75  45.00 -30.00  144
 47  ω    134.00 161.00   0.50    5.61    --  107.75 125.00 -30.00   54
 48  ω    110.00 172.00   0.50    5.61    --  107.75  61.00  90.00  124
 49  ω    142.00 175.00   0.50    5.61    --  107.75  77.00 120.00   66
 50  ω    114.00 140.00   0.50    5.61    --  107.75  45.00 150.00   52
 51  ω    122.00 153.00   0.50    5.61    --  107.75  77.00  90.00   62
 52  ω     97.00 123.00   0.50    5.61    --  107.75 125.00 -30.00   52
 53  ω     94.00 174.00   0.50    5.61    --  107.75  15.00-180.00  160
 54  ω    -11.00  22.00   0.50    1.40    --   48.20 -93.00 133.00   66
 55  ω    -62.00  24.00   0.50    1.40    --  -48.20  57.00 120.00  172
 56  ω    -77.00  12.00   0.50    1.40    --  -48.20  93.00-114.00  178
 57  ω    -17.00  26.00   0.50    1.40    --  -48.20  19.00-120.00   86
 58  ω    -43.00  25.00   0.50    1.40    --  -48.20  37.00-180.00  136
 59  ω    -70.00 -45.00   0.50    5.61    --  -86.25  93.00-114.00   50
 60  ω   -152.00-113.00   0.50    5.61    --  -86.25 -61.00-180.00   78
 61  ω   -137.00-111.00   0.50    5.61    --  -86.25 -61.00 -90.00   52
 62  ω   -156.00-131.00   0.50    5.61    --  -86.25-125.00   0.00   50
 63  ω   -145.00-120.00   0.50    5.61    --  -86.25 -93.00 133.00   50
 64  ω   -159.00-108.00   0.50    5.61    --  -86.25 -61.00-120.00  102
 65  ω    -24.00   3.00   0.50    1.40    --   48.20 -19.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.290
_diffrn_reflns_theta_min         4.396
_exptl_absorpt_coefficient_mu    4.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             814
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0084(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1596P)²+0.0441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6264
_reflns_number_total             7308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04162j3.cif
_cod_data_source_block           tf1-038-mecn-tol_redabs2
_cod_depositor_comments
'Adding full bibliography for 7714944--7714946.cif.'
_cod_database_code               7714944
_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_max   0.803
_shelx_estimated_absorpt_t_min   0.346
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C7(H7A,H7B)
1.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C22(H22), C5(H5), C12(H12), C3(H3), C18(H18), C25(H25),
 C17(H17), C11(H11), C16(H16), C4(H4), C9(H9), C15(H15), C10(H10), C34(H34),
 C30(H30), C33(H33), C32(H32), C31(H31)
1.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
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 0.59870(6) 0.54165(4) 0.73318(2) 0.03792(19) Uani 1 1 d . . . . .
P1 P 1.10626(12) 1.09188(9) 0.87115(5) 0.0491(2) Uani 1 1 d . . . . .
F3 F 1.1742(3) 1.24513(19) 0.90367(11) 0.0502(5) Uani 1 1 d . . . . .
F2 F 0.9143(3) 1.0782(2) 0.86807(12) 0.0591(5) Uani 1 1 d . . . . .
O2 O 0.5986(3) 0.4509(2) 0.65335(11) 0.0403(5) Uani 1 1 d . . . . .
O1 O 0.6921(3) 0.7041(2) 0.70179(12) 0.0431(5) Uani 1 1 d . . . . .
F6 F 1.1225(3) 1.0501(2) 0.94345(13) 0.0647(6) Uani 1 1 d . . . . .
F5 F 1.0870(3) 1.1370(3) 0.79894(12) 0.0689(7) Uani 1 1 d . . . . .
F1 F 1.2966(3) 1.1090(2) 0.87327(16) 0.0678(7) Uani 1 1 d . . . . .
O3 O 0.6450(3) 0.3716(2) 0.53675(11) 0.0435(5) Uani 1 1 d . . . . .
F4 F 1.0404(3) 0.9402(2) 0.83909(14) 0.0698(7) Uani 1 1 d . . . . .
N2 N 0.5993(3) 0.6252(3) 0.81780(14) 0.0400(5) Uani 1 1 d . . . . .
N1 N 0.5017(3) 0.3714(3) 0.76441(14) 0.0400(5) Uani 1 1 d . . . . .
N4 N 0.3634(4) 0.5160(3) 0.69763(13) 0.0395(5) Uani 1 1 d . . . . .
N5 N 0.9635(4) 0.9635(3) 0.52351(14) 0.0449(6) Uani 1 1 d . . . . .
N3 N 0.8164(4) 0.5367(3) 0.77381(14) 0.0422(6) Uani 1 1 d . . . . .
C19 C 0.7220(4) 0.6774(3) 0.64198(16) 0.0405(6) Uani 1 1 d . . . . .
C20 C 0.6702(4) 0.5424(3) 0.61679(16) 0.0400(6) Uani 1 1 d . . . . .
C21 C 0.6961(4) 0.5066(3) 0.55522(16) 0.0413(6) Uani 1 1 d . . . . .
C24 C 0.7995(4) 0.7755(3) 0.60655(16) 0.0422(6) Uani 1 1 d . . . . .
H24 H 0.835279 0.866626 0.624066 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5339(4) 0.5398(3) 0.85816(17) 0.0410(6) Uani 1 1 d . . . . .
C6 C 0.6647(4) 0.7567(3) 0.83902(17) 0.0435(7) Uani 1 1 d . . . . .
H6 H 0.712641 0.816111 0.810350 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4635(5) 0.3942(3) 0.83043(17) 0.0446(7) Uani 1 1 d . . . . .
H1A H 0.513202 0.346502 0.862352 0.053 Uiso 1 1 calc R U . . .
H1B H 0.338810 0.357179 0.825028 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8246(4) 0.7400(3) 0.54508(17) 0.0432(7) Uani 1 1 d . . . . .
C14 C 0.2547(4) 0.3888(3) 0.69346(16) 0.0432(7) Uani 1 1 d . . . . .
C22 C 0.7714(4) 0.6043(3) 0.51927(16) 0.0437(7) Uani 1 1 d . . . . .
H22 H 0.787418 0.580079 0.477176 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3414(4) 0.2945(3) 0.71238(17) 0.0430(7) Uani 1 1 d . . . . .
H13A H 0.266728 0.219386 0.730108 0.052 Uiso 1 1 calc R U . . .
H13B H 0.367782 0.258390 0.673009 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8041(4) 0.4170(3) 0.79257(17) 0.0444(7) Uani 1 1 d . . . . .
C5 C 0.6641(4) 0.8077(3) 0.90129(17) 0.0462(7) Uani 1 1 d . . . . .
H5 H 0.711671 0.900938 0.915588 0.055 Uiso 1 1 calc R U . . .
C12 C 0.9667(4) 0.6395(3) 0.78951(18) 0.0460(7) Uani 1 1 d . . . . .
H12 H 0.974044 0.722732 0.775991 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5280(4) 0.5840(4) 0.92087(17) 0.0460(7) Uani 1 1 d . . . . .
H3 H 0.480327 0.522292 0.948648 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6294(4) 0.3092(3) 0.76901(19) 0.0455(7) Uani 1 1 d . . . . .
H7A H 0.617078 0.261838 0.724898 0.055 Uiso 1 1 calc R U . . .
H7B H 0.611747 0.244032 0.800693 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3008(4) 0.6094(3) 0.67997(16) 0.0421(6) Uani 1 1 d . . . . .
H18 H 0.377077 0.698690 0.683006 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9043(5) 0.8376(4) 0.50491(18) 0.0465(7) Uani 1 1 d . . . . .
H25 H 0.912747 0.806256 0.462619 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1270(5) 0.5772(4) 0.65746(17) 0.0478(7) Uani 1 1 d . . . . .
H17 H 0.084947 0.643866 0.644946 0.057 Uiso 1 1 calc R U . . .
C11 C 1.1110(5) 0.6258(4) 0.82510(19) 0.0514(8) Uani 1 1 d . . . . .
H11 H 1.217404 0.698805 0.835456 0.062 Uiso 1 1 calc R U . . .
C16 C 0.0160(5) 0.4476(4) 0.65346(18) 0.0488(7) Uani 1 1 d . . . . .
H16 H -0.103221 0.423820 0.638066 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6689(5) 0.3307(4) 0.47477(18) 0.0493(7) Uani 1 1 d . . . . .
H26A H 0.609191 0.364794 0.439399 0.074 Uiso 1 1 calc R U . . .
H26B H 0.623511 0.233365 0.465766 0.074 Uiso 1 1 calc R U . . .
H26C H 0.790597 0.365681 0.476262 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5924(4) 0.7198(4) 0.94302(17) 0.0466(7) Uani 1 1 d . . . . .
H4 H 0.587828 0.752227 0.985778 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9438(5) 0.3982(4) 0.82858(19) 0.0501(8) Uani 1 1 d . . . . .
H9 H 0.933920 0.314117 0.841499 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0815(4) 0.3519(4) 0.67237(17) 0.0461(7) Uani 1 1 d . . . . .
H15 H 0.007314 0.262421 0.670682 0.055 Uiso 1 1 calc R U . . .
N6 N 0.7428(5) 1.3730(4) 0.9721(2) 0.0717(10) Uani 1 1 d . . . . .
C10 C 1.0993(5) 0.5049(4) 0.84559(19) 0.0530(8) Uani 1 1 d . . . . .
H10 H 1.197193 0.495019 0.871125 0.064 Uiso 1 1 calc R U . . .
C34 C 0.6074(6) 0.0019(4) 0.7062(2) 0.0632(11) Uani 1 1 d . . . . .
H34 H 0.723348 0.013083 0.720535 0.076 Uiso 1 1 calc R U . . .
C30 C 0.3710(6) -0.0046(4) 0.6212(2) 0.0618(10) Uani 1 1 d . . . . .
H30 H 0.325003 0.005061 0.577020 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5448(5) 0.0171(4) 0.6411(2) 0.0572(9) Uani 1 1 d . . . . .
C28 C 0.8402(6) 1.3296(4) 0.9933(2) 0.0585(9) Uani 1 1 d . . . . .
C27 C 0.9675(6) 1.2767(5) 1.0201(2) 0.0659(11) Uani 1 1 d . . . . .
H27A H 0.986787 1.226929 0.983715 0.099 Uiso 1 1 calc R U . . .
H27B H 0.927596 1.217307 1.051875 0.099 Uiso 1 1 calc R U . . .
H27C H 1.074139 1.350073 1.042690 0.099 Uiso 1 1 calc R U . . .
C33 C 0.5063(7) -0.0288(4) 0.7501(2) 0.0689(12) Uani 1 1 d . . . . .
H33 H 0.553477 -0.034472 0.794892 0.083 Uiso 1 1 calc R U . . .
C32 C 0.3313(7) -0.0522(4) 0.7288(3) 0.0703(12) Uani 1 1 d . . . . .
H32 H 0.258809 -0.076341 0.758300 0.084 Uiso 1 1 calc R U . . .
C31 C 0.2679(6) -0.0389(4) 0.6631(3) 0.0671(11) Uani 1 1 d . . . . .
H31 H 0.150813 -0.054078 0.647815 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6554(6) 0.0587(4) 0.5940(3) 0.0687(11) Uani 1 1 d . . . . .
H35A H 0.656952 0.144160 0.581282 0.103 Uiso 1 1 calc R U . . .
H35B H 0.610874 -0.008566 0.554232 0.103 Uiso 1 1 calc R U . . .
H35C H 0.771253 0.067777 0.615600 0.103 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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -7 5 0.0453
0 0 -13 0.0363
0 1 13 0.0059
5 -4 2 0.0881
0 6 -5 0.0929
-5 4 -3 0.0835
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 89.42(10) . . ?
O2 Co1 N2 176.37(9) . . ?
O2 Co1 N1 89.63(11) . . ?
O2 Co1 N4 90.03(11) . . ?
O2 Co1 N3 89.65(11) . . ?
O1 Co1 N2 93.87(11) . . ?
O1 Co1 N1 179.05(10) . . ?
O1 Co1 N4 95.92(11) . . ?
O1 Co1 N3 94.35(11) . . ?
N2 Co1 N1 87.08(12) . . ?
N2 Co1 N4 91.13(11) . . ?
N4 Co1 N1 84.09(11) . . ?
N3 Co1 N2 88.59(11) . . ?
N3 Co1 N1 85.64(12) . . ?
N3 Co1 N4 169.73(12) . . ?
F3 P1 F2 89.75(12) . . ?
F6 P1 F3 89.70(12) . . ?
F6 P1 F2 89.92(14) . . ?
F6 P1 F5 178.19(15) . . ?
F6 P1 F1 91.27(16) . . ?
F6 P1 F4 90.22(15) . . ?
F5 P1 F3 89.04(13) . . ?
F5 P1 F2 88.78(14) . . ?
F1 P1 F3 89.22(12) . . ?
F1 P1 F2 178.43(14) . . ?
F1 P1 F5 90.02(16) . . ?
F1 P1 F4 90.39(13) . . ?
F4 P1 F3 179.60(15) . . ?
F4 P1 F2 90.64(13) . . ?
F4 P1 F5 91.05(15) . . ?
C20 O2 Co1 107.61(19) . . ?
C19 O1 Co1 108.03(18) . . ?
C21 O3 C26 116.4(3) . . ?
C2 N2 Co1 114.4(2) . . ?
C2 N2 C6 119.9(3) . . ?
C6 N2 Co1 125.7(2) . . ?
C1 N1 Co1 109.68(19) . . ?
C13 N1 Co1 104.98(19) . . ?
C13 N1 C1 110.7(3) . . ?
C7 N1 Co1 106.5(2) . . ?
C7 N1 C1 112.1(3) . . ?
C7 N1 C13 112.5(3) . . ?
C14 N4 Co1 113.0(2) . . ?
C18 N4 Co1 127.5(2) . . ?
C18 N4 C14 119.4(3) . . ?
C25 N5 N5 112.7(4) . 2_776 ?
C8 N3 Co1 112.8(2) . . ?
C12 N3 Co1 126.6(2) . . ?
C12 N3 C8 120.2(3) . . ?
O1 C19 C20 116.3(3) . . ?
O1 C19 C24 123.2(3) . . ?
C24 C19 C20 120.5(3) . . ?
O2 C20 C19 118.5(3) . . ?
O2 C20 C21 121.7(3) . . ?
C21 C20 C19 119.8(3) . . ?
O3 C21 C20 114.5(3) . . ?
O3 C21 C22 125.6(3) . . ?
C22 C21 C20 119.9(3) . . ?
C19 C24 H24 120.1 . . ?
C19 C24 C23 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
N2 C2 C1 116.4(3) . . ?
N2 C2 C3 121.4(3) . . ?
C3 C2 C1 122.2(3) . . ?
N2 C6 H6 119.1 . . ?
N2 C6 C5 121.7(3) . . ?
C5 C6 H6 119.1 . . ?
N1 C1 C2 111.8(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 C25 122.8(3) . . ?
C22 C23 C25 117.3(3) . . ?
N4 C14 C13 113.9(3) . . ?
N4 C14 C15 121.8(3) . . ?
C15 C14 C13 124.4(3) . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N1 C13 C14 107.2(3) . . ?
N1 C13 H13A 110.3 . . ?
N1 C13 H13B 110.3 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
N3 C8 C7 114.5(3) . . ?
N3 C8 C9 121.3(3) . . ?
C9 C8 C7 124.2(3) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
N3 C12 H12 119.6 . . ?
N3 C12 C11 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
N1 C7 C8 108.5(3) . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N4 C18 H18 119.4 . . ?
N4 C18 C17 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
N5 C25 C23 123.6(3) . . ?
N5 C25 H25 118.2 . . ?
C23 C25 H25 118.2 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C15 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C29 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C29 121.7(4) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C31 C30 C29 121.9(4) . . ?
C34 C29 C30 117.4(4) . . ?
C34 C29 C35 122.4(4) . . ?
C30 C29 C35 120.2(4) . . ?
N6 C28 C27 178.8(5) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.3(5) . . ?
C31 C32 H32 120.9 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 1.878(2) . ?
Co1 O1 1.882(2) . ?
Co1 N2 1.928(3) . ?
Co1 N1 1.955(3) . ?
Co1 N4 1.936(3) . ?
Co1 N3 1.927(3) . ?
P1 F3 1.607(2) . ?
P1 F2 1.609(2) . ?
P1 F6 1.588(2) . ?
P1 F5 1.600(3) . ?
P1 F1 1.589(2) . ?
P1 F4 1.591(2) . ?
O2 C20 1.341(4) . ?
O1 C19 1.357(4) . ?
O3 C21 1.379(4) . ?
O3 C26 1.417(4) . ?
N2 C2 1.343(4) . ?
N2 C6 1.344(4) . ?
N1 C1 1.503(4) . ?
N1 C13 1.496(4) . ?
N1 C7 1.485(4) . ?
N4 C14 1.353(4) . ?
N4 C18 1.351(4) . ?
N5 N5 1.406(5) 2_776 ?
N5 C25 1.281(5) . ?
N3 C8 1.358(4) . ?
N3 C12 1.339(4) . ?
C19 C20 1.405(4) . ?
C19 C24 1.386(4) . ?
C20 C21 1.400(5) . ?
C21 C22 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.395(5) . ?
C2 C1 1.506(4) . ?
C2 C3 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.378(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C23 C22 1.413(5) . ?
C23 C25 1.458(5) . ?
C14 C13 1.504(4) . ?
C14 C15 1.376(5) . ?
C22 H22 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8 C7 1.506(5) . ?
C8 C9 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.390(5) . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.396(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C15 H15 0.9500 . ?
N6 C28 1.137(5) . ?
C10 H10 0.9500 . ?
C34 H34 0.9500 . ?
C34 C29 1.392(6) . ?
C34 C33 1.370(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.407(6) . ?
C30 C31 1.351(7) . ?
C29 C35 1.489(7) . ?
C28 C27 1.453(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.416(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(7) . ?
C31 H31 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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 O2 C20 C19 -2.0(3) . . . . ?
Co1 O2 C20 C21 177.2(2) . . . . ?
Co1 O1 C19 C20 3.5(3) . . . . ?
Co1 O1 C19 C24 -176.4(3) . . . . ?
Co1 N2 C2 C1 -2.8(4) . . . . ?
Co1 N2 C2 C3 178.9(2) . . . . ?
Co1 N2 C6 C5 -178.0(2) . . . . ?
Co1 N1 C1 C2 -8.6(3) . . . . ?
Co1 N1 C13 C14 -42.7(3) . . . . ?
Co1 N1 C7 C8 36.6(3) . . . . ?
Co1 N4 C14 C13 -4.3(4) . . . . ?
Co1 N4 C14 C15 176.9(3) . . . . ?
Co1 N4 C18 C17 -177.4(2) . . . . ?
Co1 N3 C8 C7 8.5(4) . . . . ?
Co1 N3 C8 C9 -173.2(3) . . . . ?
Co1 N3 C12 C11 172.8(3) . . . . ?
O2 Co1 O1 C19 -3.7(2) . . . . ?
O2 C20 C21 O3 -1.2(4) . . . . ?
O2 C20 C21 C22 -179.6(3) . . . . ?
O1 Co1 O2 C20 3.2(2) . . . . ?
O1 C19 C20 O2 -1.0(4) . . . . ?
O1 C19 C20 C21 179.8(3) . . . . ?
O1 C19 C24 C23 -179.5(3) . . . . ?
O3 C21 C22 C23 -177.3(3) . . . . ?
N2 Co1 O1 C19 174.8(2) . . . . ?
N2 C2 C1 N1 7.6(4) . . . . ?
N2 C2 C3 C4 -0.6(5) . . . . ?
N2 C6 C5 C4 -0.4(5) . . . . ?
N1 Co1 O2 C20 -176.8(2) . . . . ?
N4 Co1 O2 C20 99.1(2) . . . . ?
N4 Co1 O1 C19 -93.7(2) . . . . ?
N4 C14 C13 N1 31.8(4) . . . . ?
N4 C14 C15 C16 1.3(5) . . . . ?
N4 C18 C17 C16 0.4(5) . . . . ?
N5 N5 C25 C23 179.0(3) 2_776 . . . ?
N3 Co1 O2 C20 -91.2(2) . . . . ?
N3 Co1 O1 C19 85.9(2) . . . . ?
N3 C8 C7 N1 -30.5(4) . . . . ?
N3 C8 C9 C10 0.0(5) . . . . ?
N3 C12 C11 C10 -1.0(5) . . . . ?
C19 C20 C21 O3 178.0(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C19 C24 C23 C22 -0.1(5) . . . . ?
C19 C24 C23 C25 179.7(3) . . . . ?
C20 C19 C24 C23 0.7(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C24 C19 C20 O2 178.8(3) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C24 C23 C22 C21 -0.7(5) . . . . ?
C24 C23 C25 N5 2.8(5) . . . . ?
C2 N2 C6 C5 -1.2(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C6 N2 C2 C1 -179.9(3) . . . . ?
C6 N2 C2 C3 1.7(5) . . . . ?
C6 C5 C4 C3 1.5(5) . . . . ?
C1 N1 C13 C14 75.6(3) . . . . ?
C1 N1 C7 C8 -83.4(3) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C14 N4 C18 C17 -0.2(5) . . . . ?
C22 C23 C25 N5 -177.4(3) . . . . ?
C13 N1 C1 C2 -123.9(3) . . . . ?
C13 N1 C7 C8 151.1(3) . . . . ?
C13 C14 C15 C16 -177.3(3) . . . . ?
C8 N3 C12 C11 -0.3(5) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C12 N3 C8 C7 -177.5(3) . . . . ?
C12 N3 C8 C9 0.8(5) . . . . ?
C12 C11 C10 C9 1.7(6) . . . . ?
C3 C2 C1 N1 -174.0(3) . . . . ?
C7 N1 C1 C2 109.5(3) . . . . ?
C7 N1 C13 C14 -158.1(3) . . . . ?
C7 C8 C9 C10 178.0(3) . . . . ?
C18 N4 C14 C13 178.0(3) . . . . ?
C18 N4 C14 C15 -0.7(5) . . . . ?
C18 C17 C16 C15 0.2(5) . . . . ?
C25 C23 C22 C21 179.5(3) . . . . ?
C17 C16 C15 C14 -1.0(5) . . . . ?
C26 O3 C21 C20 -179.9(3) . . . . ?
C26 O3 C21 C22 -1.6(5) . . . . ?
C9 C8 C7 N1 151.2(3) . . . . ?
C15 C14 C13 N1 -149.5(3) . . . . ?
C34 C33 C32 C31 -2.0(6) . . . . ?
C29 C34 C33 C32 3.0(6) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C33 C34 C29 C30 -2.1(6) . . . . ?
C33 C34 C29 C35 176.1(4) . . . . ?
C33 C32 C31 C30 0.0(6) . . . . ?
C31 C30 C29 C34 0.0(6) . . . . ?
C31 C30 C29 C35 -178.2(4) . . . . ?
