#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:21:38 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714945.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_7714945
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         'C58 H60 Co2 N10 O6, 2(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C64 H72 Co2 F12 N10 O8 P2'
_chemical_formula_weight         1517.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 112.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.396(3)
_cell_length_b                   13.874(3)
_cell_length_c                   16.953(3)
_cell_measurement_reflns_used    923
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      1.49
_cell_volume                     3345.1(14)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71092
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35587
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         1.962
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0039(7)
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0456
_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)+(0.0898P)²+0.3967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5238
_reflns_number_total             6049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04162j3.cif
_cod_data_source_block           tf1-054acetonehexane
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714944--7714946.cif.
;
_cod_original_cell_volume        3345.1(13)
_cod_database_code               7714945
_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   0.910
_shelx_estimated_absorpt_t_min   0.883
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C5(H5), C4(H4), C27(H27), C17(H17), C18(H18), C3(H3), C28(H28),
 C19(H19), C10(H10), C11(H11), C12(H12)
1.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C14(H14A,H14B,
 H14C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.74829(2) 0.34262(2) 0.50341(2) 0.02904(13) Uani 1 1 d . . . . .
P1 P 0.84312(4) 0.24707(4) 0.16000(4) 0.03712(18) Uani 1 1 d . . . . .
F5 F 0.78676(10) 0.17799(10) 0.19947(10) 0.0476(3) Uani 1 1 d . . . . .
F1 F 0.92746(10) 0.17079(10) 0.18655(11) 0.0510(4) Uani 1 1 d . . . . .
F6 F 0.89937(10) 0.31604(10) 0.12094(11) 0.0541(4) Uani 1 1 d . . . . .
O2 O 0.77527(10) 0.48550(11) 0.55987(9) 0.0341(3) Uani 1 1 d . . . . .
F4 F 0.79391(11) 0.19416(12) 0.07022(10) 0.0574(4) Uani 1 1 d . . . . .
O1 O 0.78492(11) 0.31101(11) 0.62634(9) 0.0379(4) Uani 1 1 d . . . . .
F2 F 0.75893(10) 0.32294(11) 0.13543(12) 0.0563(4) Uani 1 1 d . . . . .
F3 F 0.89221(11) 0.29967(12) 0.25045(10) 0.0562(4) Uani 1 1 d . . . . .
O3 O 0.82404(11) 0.64629(11) 0.65365(10) 0.0384(4) Uani 1 1 d . . . . .
N1 N 0.72387(12) 0.38970(13) 0.37719(11) 0.0303(4) Uani 1 1 d . . . . .
N3 N 0.59432(12) 0.37138(13) 0.45383(12) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.71666(11) 0.20317(13) 0.44199(11) 0.0311(4) Uani 1 1 d . . . . .
N4 N 0.89327(12) 0.34921(13) 0.50205(12) 0.0330(4) Uani 1 1 d . . . . .
N5 N 0.97815(13) 0.51439(15) 0.95881(12) 0.0394(4) Uani 1 1 d . . . . .
C2 C 0.69220(14) 0.21106(15) 0.35739(13) 0.0315(4) Uani 1 1 d . . . . .
C22 C 0.81903(15) 0.38207(16) 0.67835(14) 0.0353(5) Uani 1 1 d . . . . .
O4 O 0.99597(17) 0.01551(16) 0.63508(14) 0.0760(7) Uani 1 1 d . . . . .
C23 C 0.81030(14) 0.47804(16) 0.63953(14) 0.0332(5) Uani 1 1 d . . . . .
C9 C 0.56355(15) 0.41063(16) 0.37491(15) 0.0368(5) Uani 1 1 d . . . . .
C25 C 0.88722(14) 0.54899(17) 0.78153(14) 0.0364(5) Uani 1 1 d . . . . .
H25 H 0.910621 0.603218 0.817693 0.044 Uiso 1 1 calc R U . . .
C5 C 0.67033(16) 0.03752(16) 0.42113(15) 0.0382(5) Uani 1 1 d . . . . .
H5 H 0.664152 -0.022836 0.444924 0.046 Uiso 1 1 calc R U . . .
C4 C 0.64274(16) 0.04687(17) 0.33394(15) 0.0402(5) Uani 1 1 d . . . . .
H4 H 0.616420 -0.006148 0.297044 0.048 Uiso 1 1 calc R U . . .
C8 C 0.63774(15) 0.44946(17) 0.34628(15) 0.0375(5) Uani 1 1 d . . . . .
H8A H 0.612484 0.451823 0.283114 0.045 Uiso 1 1 calc R U . . .
H8B H 0.653820 0.516089 0.367842 0.045 Uiso 1 1 calc R U . . .
C16 C 0.89580(15) 0.40174(15) 0.43627(14) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.71637(15) 0.30367(15) 0.32346(14) 0.0350(5) Uani 1 1 d . . . . .
H1A H 0.776981 0.294714 0.316767 0.042 Uiso 1 1 calc R U . . .
H1B H 0.667686 0.316008 0.266029 0.042 Uiso 1 1 calc R U . . .
C27 C 0.86368(16) 0.37253(18) 0.76586(14) 0.0383(5) Uani 1 1 d . . . . .
H27 H 0.870831 0.310381 0.791084 0.046 Uiso 1 1 calc R U . . .
C15 C 0.80534(14) 0.44930(16) 0.38116(13) 0.0338(5) Uani 1 1 d . . . . .
H15A H 0.801029 0.513590 0.404748 0.041 Uiso 1 1 calc R U . . .
H15B H 0.804216 0.458361 0.322856 0.041 Uiso 1 1 calc R U . . .
C24 C 0.84321(14) 0.56173(16) 0.69582(14) 0.0344(5) Uani 1 1 d . . . . .
C17 C 0.97707(15) 0.41389(17) 0.42077(15) 0.0393(5) Uani 1 1 d . . . . .
H17 H 0.975887 0.450065 0.372793 0.047 Uiso 1 1 calc R U . . .
C18 C 1.06001(15) 0.37288(18) 0.47579(16) 0.0425(5) Uani 1 1 d . . . . .
H18 H 1.116833 0.380795 0.466805 0.051 Uiso 1 1 calc R U . . .
C26 C 0.89856(15) 0.45358(17) 0.81784(14) 0.0375(5) Uani 1 1 d . . . . .
C3 C 0.65423(15) 0.13495(16) 0.30157(15) 0.0367(5) Uani 1 1 d . . . . .
H3 H 0.636390 0.143479 0.241813 0.044 Uiso 1 1 calc R U . . .
C28 C 0.94527(15) 0.44030(18) 0.90680(14) 0.0394(5) Uani 1 1 d . . . . .
H28 H 0.953221 0.376924 0.929707 0.047 Uiso 1 1 calc R U . . .
C6 C 0.70707(14) 0.11589(16) 0.47416(14) 0.0349(5) Uani 1 1 d . . . . .
C19 C 1.05802(16) 0.32033(18) 0.54385(16) 0.0409(5) Uani 1 1 d . . . . .
H19 H 1.114324 0.292579 0.583276 0.049 Uiso 1 1 calc R U . . .
C20 C 0.97375(14) 0.30758(16) 0.55528(15) 0.0372(5) Uani 1 1 d . . . . .
C21 C 0.97086(16) 0.24447(18) 0.62548(17) 0.0478(6) Uani 1 1 d . . . . .
H21A H 0.972990 0.284467 0.673835 0.072 Uiso 1 1 calc R U . . .
H21B H 1.025042 0.200830 0.643781 0.072 Uiso 1 1 calc R U . . .
H21C H 0.912661 0.206660 0.604943 0.072 Uiso 1 1 calc R U . . .
C7 C 0.73950(19) 0.10373(17) 0.56912(16) 0.0448(5) Uani 1 1 d . . . . .
H7A H 0.807466 0.092106 0.593478 0.067 Uiso 1 1 calc R U . . .
H7B H 0.706911 0.048800 0.581720 0.067 Uiso 1 1 calc R U . . .
H7C H 0.725309 0.162356 0.594152 0.067 Uiso 1 1 calc R U . . .
C10 C 0.46901(16) 0.42241(19) 0.32454(17) 0.0467(6) Uani 1 1 d . . . . .
H10 H 0.449576 0.447579 0.268280 0.056 Uiso 1 1 calc R U . . .
C13 C 0.52995(17) 0.34603(17) 0.48626(16) 0.0404(5) Uani 1 1 d . . . . .
C11 C 0.40391(17) 0.3965(2) 0.35851(19) 0.0541(7) Uani 1 1 d . . . . .
H11 H 0.338606 0.404281 0.325903 0.065 Uiso 1 1 calc R U . . .
C12 C 0.43415(17) 0.3595(2) 0.43962(19) 0.0504(6) Uani 1 1 d . . . . .
H12 H 0.389872 0.342976 0.463948 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8474(2) 0.73188(18) 0.70480(18) 0.0521(6) Uani 1 1 d . . . . .
H29A H 0.824703 0.788473 0.668025 0.078 Uiso 1 1 calc R U . . .
H29B H 0.915746 0.736019 0.734834 0.078 Uiso 1 1 calc R U . . .
H29C H 0.817583 0.729684 0.746546 0.078 Uiso 1 1 calc R U . . .
C14 C 0.56421(19) 0.3034(2) 0.57334(18) 0.0563(7) Uani 1 1 d . . . . .
H14A H 0.575875 0.234406 0.569942 0.084 Uiso 1 1 calc R U . . .
H14B H 0.516631 0.312428 0.597954 0.084 Uiso 1 1 calc R U . . .
H14C H 0.622700 0.335355 0.609529 0.084 Uiso 1 1 calc R U . . .
C30 C 0.9946(2) -0.0587(2) 0.59708(18) 0.0567(7) Uani 1 1 d . . . . .
C32 C 1.0805(2) -0.1076(3) 0.5978(2) 0.0733(9) Uani 1 1 d . . . . .
H32A H 1.135664 -0.067971 0.628965 0.110 Uiso 1 1 calc R U . . .
H32B H 1.075741 -0.116857 0.538960 0.110 Uiso 1 1 calc R U . . .
H32C H 1.086745 -0.170446 0.625868 0.110 Uiso 1 1 calc R U . . .
C31 C 0.9043(3) -0.1057(3) 0.5456(4) 0.1145(18) Uani 1 1 d . . . . .
H31A H 0.852368 -0.069418 0.551318 0.172 Uiso 1 1 calc R U . . .
H31B H 0.904121 -0.171757 0.565919 0.172 Uiso 1 1 calc R U . . .
H31C H 0.896560 -0.106909 0.485479 0.172 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'
Co Co 0.3494 0.9721 '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'
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'
P P 0.1023 0.0942 '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 N3 89.94(6) . . ?
O2 Co1 N4 86.80(6) . . ?
O1 Co1 O2 79.03(6) . . ?
O1 Co1 N1 172.47(6) . . ?
O1 Co1 N3 105.59(7) . . ?
O1 Co1 N2 103.21(7) . . ?
O1 Co1 N4 97.81(7) . . ?
N1 Co1 O2 95.35(6) . . ?
N1 Co1 N3 79.22(7) . . ?
N1 Co1 N2 82.53(7) . . ?
N1 Co1 N4 76.73(7) . . ?
N3 Co1 N4 155.30(7) . . ?
N2 Co1 O2 177.38(6) . . ?
N2 Co1 N3 88.15(7) . . ?
N2 Co1 N4 94.18(6) . . ?
F5 P1 F3 90.29(9) . . ?
F1 P1 F5 89.87(8) . . ?
F1 P1 F3 89.86(9) . . ?
F6 P1 F5 179.84(10) . . ?
F6 P1 F1 90.14(8) . . ?
F6 P1 F4 90.86(9) . . ?
F6 P1 F2 90.68(8) . . ?
F6 P1 F3 89.54(9) . . ?
F4 P1 F5 89.31(9) . . ?
F4 P1 F1 90.10(9) . . ?
F4 P1 F2 90.75(10) . . ?
F4 P1 F3 179.60(10) . . ?
F2 P1 F5 89.31(8) . . ?
F2 P1 F1 178.82(10) . . ?
F2 P1 F3 89.29(9) . . ?
C23 O2 Co1 109.31(14) . . ?
C22 O1 Co1 115.14(14) . . ?
C24 O3 C29 116.59(19) . . ?
C8 N1 Co1 108.50(13) . . ?
C8 N1 C15 109.36(16) . . ?
C1 N1 Co1 108.27(13) . . ?
C1 N1 C8 112.73(17) . . ?
C1 N1 C15 110.08(16) . . ?
C15 N1 Co1 107.75(12) . . ?
C9 N3 Co1 111.40(13) . . ?
C13 N3 Co1 129.83(16) . . ?
C13 N3 C9 118.31(19) . . ?
C2 N2 Co1 111.18(13) . . ?
C2 N2 C6 118.23(18) . . ?
C6 N2 Co1 130.01(15) . . ?
C16 N4 Co1 112.06(14) . . ?
C16 N4 C20 118.35(19) . . ?
C20 N4 Co1 129.58(15) . . ?
C28 N5 N5 111.7(2) . 3_767 ?
N2 C2 C1 117.87(18) . . ?
N2 C2 C3 122.65(19) . . ?
C3 C2 C1 119.19(19) . . ?
O1 C22 C23 116.26(19) . . ?
O1 C22 C27 124.4(2) . . ?
C27 C22 C23 119.4(2) . . ?
O2 C23 C22 119.08(19) . . ?
O2 C23 C24 122.4(2) . . ?
C24 C23 C22 118.51(19) . . ?
N3 C9 C8 116.30(19) . . ?
N3 C9 C10 123.0(2) . . ?
C10 C9 C8 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.8 . . ?
N1 C8 C9 111.97(18) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N4 C16 C15 116.09(18) . . ?
N4 C16 C17 122.6(2) . . ?
C17 C16 C15 121.3(2) . . ?
N1 C1 C2 115.10(17) . . ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C22 C27 H27 119.6 . . ?
C22 C27 C26 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
N1 C15 C16 110.52(17) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O3 C24 C23 113.20(19) . . ?
O3 C24 C25 126.8(2) . . ?
C25 C24 C23 120.0(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 H18 120.9 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 C28 118.8(2) . . ?
C28 C26 C25 120.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
N5 C28 C26 121.3(2) . . ?
N5 C28 H28 119.4 . . ?
C26 C28 H28 119.4 . . ?
N2 C6 C5 121.2(2) . . ?
N2 C6 C7 119.20(19) . . ?
C5 C6 C7 119.5(2) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
N4 C20 C19 121.1(2) . . ?
N4 C20 C21 118.93(19) . . ?
C19 C20 C21 119.9(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 H10 121.0 . . ?
N3 C13 C12 121.1(2) . . ?
N3 C13 C14 118.1(2) . . ?
C12 C13 C14 120.8(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C30 C32 123.5(3) . . ?
O4 C30 C31 120.6(3) . . ?
C31 C30 C32 115.9(3) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 2.1711(16) . ?
Co1 O1 1.9883(16) . ?
Co1 N1 2.1286(18) . ?
Co1 N3 2.2268(18) . ?
Co1 N2 2.1624(18) . ?
Co1 N4 2.2430(18) . ?
P1 F5 1.6013(15) . ?
P1 F1 1.6004(15) . ?
P1 F6 1.5948(15) . ?
P1 F4 1.5957(16) . ?
P1 F2 1.5963(15) . ?
P1 F3 1.6022(16) . ?
O2 C23 1.252(3) . ?
O1 C22 1.292(3) . ?
O3 C24 1.346(3) . ?
O3 C29 1.433(3) . ?
N1 C8 1.479(3) . ?
N1 C1 1.479(3) . ?
N1 C15 1.482(3) . ?
N3 C9 1.351(3) . ?
N3 C13 1.351(3) . ?
N2 C2 1.341(3) . ?
N2 C6 1.359(3) . ?
N4 C16 1.345(3) . ?
N4 C20 1.352(3) . ?
N5 N5 1.357(4) 3_767 ?
N5 C28 1.322(3) . ?
C2 C1 1.511(3) . ?
C2 C3 1.389(3) . ?
C22 C23 1.468(3) . ?
C22 C27 1.382(3) . ?
O4 C30 1.210(3) . ?
C23 C24 1.465(3) . ?
C9 C8 1.502(3) . ?
C9 C10 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.359(3) . ?
C25 C26 1.442(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(3) . ?
C5 C6 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C16 C15 1.500(3) . ?
C16 C17 1.384(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C26 1.402(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(4) . ?
C26 C28 1.412(3) . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
C6 C7 1.501(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C20 C21 1.492(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C13 C12 1.394(4) . ?
C13 C14 1.487(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(4) . ?
C12 H12 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 C32 1.482(4) . ?
C30 C31 1.480(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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 C23 C22 -4.8(2) . . . . ?
Co1 O2 C23 C24 175.10(15) . . . . ?
Co1 O1 C22 C23 10.5(2) . . . . ?
Co1 O1 C22 C27 -168.14(17) . . . . ?
Co1 N1 C8 C9 -38.3(2) . . . . ?
Co1 N1 C1 C2 21.1(2) . . . . ?
Co1 N1 C15 C16 44.86(19) . . . . ?
Co1 N3 C9 C8 -14.8(2) . . . . ?
Co1 N3 C9 C10 170.2(2) . . . . ?
Co1 N3 C13 C12 -171.10(18) . . . . ?
Co1 N3 C13 C14 9.0(3) . . . . ?
Co1 N2 C2 C1 16.8(2) . . . . ?
Co1 N2 C2 C3 -169.47(16) . . . . ?
Co1 N2 C6 C5 168.40(15) . . . . ?
Co1 N2 C6 C7 -13.4(3) . . . . ?
Co1 N4 C16 C15 3.4(2) . . . . ?
Co1 N4 C16 C17 -178.16(17) . . . . ?
Co1 N4 C20 C19 180.00(16) . . . . ?
Co1 N4 C20 C21 2.0(3) . . . . ?
O2 C23 C24 O3 5.7(3) . . . . ?
O2 C23 C24 C25 -174.97(19) . . . . ?
O1 C22 C23 O2 -3.3(3) . . . . ?
O1 C22 C23 C24 176.76(18) . . . . ?
O1 C22 C27 C26 -179.8(2) . . . . ?
N3 C9 C8 N1 36.4(3) . . . . ?
N3 C9 C10 C11 2.9(4) . . . . ?
N3 C13 C12 C11 1.8(4) . . . . ?
N2 C2 C1 N1 -26.7(3) . . . . ?
N2 C2 C3 C4 -1.4(3) . . . . ?
N4 C16 C15 N1 -32.2(2) . . . . ?
N4 C16 C17 C18 -1.7(3) . . . . ?
N5 N5 C28 C26 -178.9(2) 3_767 . . . ?
C2 N2 C6 C5 -1.9(3) . . . . ?
C2 N2 C6 C7 176.28(19) . . . . ?
C22 C23 C24 O3 -174.40(17) . . . . ?
C22 C23 C24 C25 5.0(3) . . . . ?
C22 C27 C26 C25 1.2(3) . . . . ?
C22 C27 C26 C28 -178.8(2) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
C9 N3 C13 C12 0.3(3) . . . . ?
C9 N3 C13 C14 -179.6(2) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C25 C26 C28 N5 1.1(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C4 C5 C6 N2 0.1(3) . . . . ?
C4 C5 C6 C7 -178.1(2) . . . . ?
C8 N1 C1 C2 -98.9(2) . . . . ?
C8 N1 C15 C16 162.62(17) . . . . ?
C8 C9 C10 C11 -171.8(2) . . . . ?
C16 N4 C20 C19 1.5(3) . . . . ?
C16 N4 C20 C21 -176.5(2) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C1 N1 C8 C9 81.6(2) . . . . ?
C1 N1 C15 C16 -73.0(2) . . . . ?
C1 C2 C3 C4 172.2(2) . . . . ?
C27 C22 C23 O2 175.42(19) . . . . ?
C27 C22 C23 C24 -4.5(3) . . . . ?
C27 C26 C28 N5 -178.9(2) . . . . ?
C15 N1 C8 C9 -155.57(18) . . . . ?
C15 N1 C1 C2 138.68(18) . . . . ?
C15 C16 C17 C18 176.6(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C24 C25 C26 C28 179.3(2) . . . . ?
C17 C16 C15 N1 149.3(2) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C19 C20 N4 -2.5(4) . . . . ?
C18 C19 C20 C21 175.5(2) . . . . ?
C26 C25 C24 O3 176.87(19) . . . . ?
C26 C25 C24 C23 -2.4(3) . . . . ?
C3 C2 C1 N1 159.33(19) . . . . ?
C6 N2 C2 C1 -171.09(18) . . . . ?
C6 N2 C2 C3 2.6(3) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C20 N4 C16 C15 -177.81(18) . . . . ?
C20 N4 C16 C17 0.6(3) . . . . ?
C10 C9 C8 N1 -148.5(2) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C13 N3 C9 C8 172.2(2) . . . . ?
C13 N3 C9 C10 -2.7(3) . . . . ?
C29 O3 C24 C23 175.24(19) . . . . ?
C29 O3 C24 C25 -4.1(3) . . . . ?
C14 C13 C12 C11 -178.3(3) . . . . ?
