#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:58:17 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716381.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_7716381
loop_
_publ_author_name
'Luhach, Sanju'
'Lalancette, Roger A.'
'Prokopchuk, Demyan E.'
_publ_section_title
;
 "Catch and release" of the CpN3 ligand using cobalt:
 dissociation, protonation, and C-H bond thermochemistry.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18865
_journal_page_last               18872
_journal_paper_doi               10.1039/d4dt01560f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H37 Co N6, 2(F6 P)'
_chemical_formula_sum            'C30 H37 Co F12 N6 P2'
_chemical_formula_weight         830.52
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-27 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.5732(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.91381(16)
_cell_length_b                   17.0734(2)
_cell_length_c                   17.7791(2)
_cell_measurement_reflns_used    15165
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.080
_cell_measurement_theta_min      3.664
_cell_volume                     3500.08(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.180
_diffrn_reflns_theta_min         3.647
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0278
_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)+(0.0340P)²+1.6517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6073
_reflns_number_total             6590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01560f3.cif
_cod_data_source_block           220801RAL_SK_Co_FcPF6
_cod_depositor_comments
'Adding full bibliography for 7716380--7716384.cif.'
_cod_original_cell_volume        3500.07(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716381
_shelx_shelxl_version_number     2018/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.810
_oxdiff_exptl_absorpt_empirical_full_max 1.511
_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+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 0.61101(2) 0.70843(2) 0.31090(2) 0.01227(7) Uani 1 1 d . . . . .
P2 P 0.59961(4) 0.71139(2) 0.01125(2) 0.01936(10) Uani 1 1 d . . . . .
P9 P 0.27755(4) 0.44982(3) 0.27944(3) 0.02477(11) Uani 1 1 d . . . . .
F6 F 0.65085(9) 0.77629(6) 0.07584(6) 0.0260(2) Uani 1 1 d . . . . .
F4 F 0.72343(9) 0.70382(6) -0.00777(6) 0.0297(2) Uani 1 1 d . . . . .
F3 F 0.56384(10) 0.77909(6) -0.05301(6) 0.0316(2) Uani 1 1 d . . . . .
F8 F 0.54865(10) 0.64636(6) -0.05342(6) 0.0336(3) Uani 1 1 d . . . . .
F13 F 0.30510(9) 0.42373(7) 0.36928(6) 0.0345(3) Uani 1 1 d . . . . .
F11 F 0.16477(9) 0.49600(7) 0.28907(7) 0.0370(3) Uani 1 1 d . . . . .
F5 F 0.47505(10) 0.71871(7) 0.02981(7) 0.0383(3) Uani 1 1 d . . . . .
F7 F 0.63506(11) 0.64451(6) 0.07584(6) 0.0387(3) Uani 1 1 d . . . . .
F10 F 0.39018(10) 0.40328(8) 0.27060(7) 0.0409(3) Uani 1 1 d . . . . .
F15 F 0.20058(10) 0.37257(7) 0.25675(7) 0.0426(3) Uani 1 1 d . . . . .
F12 F 0.35388(11) 0.52642(7) 0.30316(9) 0.0526(4) Uani 1 1 d . . . . .
F14 F 0.24928(10) 0.47444(9) 0.19029(7) 0.0544(4) Uani 1 1 d . . . . .
N20 N 0.85066(11) 0.63965(8) 0.29399(7) 0.0156(3) Uani 1 1 d . . . . .
N43 N 0.45467(12) 0.70516(8) 0.33653(8) 0.0171(3) Uani 1 1 d . . . . .
N37 N 0.66308(12) 0.71297(7) 0.49814(8) 0.0154(3) Uani 1 1 d . . . . .
H37 H 0.656397 0.665119 0.514899 0.018 Uiso 1 1 calc R U . . .
N46 N 0.56287(11) 0.62199(8) 0.23952(8) 0.0165(3) Uani 1 1 d . . . . .
N23 N 0.82849(12) 0.80608(8) 0.28812(8) 0.0167(3) Uani 1 1 d . . . . .
N49 N 0.54733(12) 0.78189(8) 0.22808(8) 0.0167(3) Uani 1 1 d . . . . .
C17 C 0.70026(13) 0.71876(9) 0.43338(9) 0.0132(3) Uani 1 1 d . . . . .
C19 C 0.79019(13) 0.67887(9) 0.33748(8) 0.0130(3) Uani 1 1 d . . . . .
C24 C 0.77811(13) 0.76297(9) 0.33390(9) 0.0136(3) Uani 1 1 d . . . . .
C18 C 0.73067(13) 0.65064(9) 0.39438(8) 0.0130(3) Uani 1 1 d . . . . .
C16 C 0.70804(13) 0.78676(9) 0.38635(9) 0.0133(3) Uani 1 1 d . . . . .
C31 C 0.72317(13) 0.56971(9) 0.42388(8) 0.0137(3) Uani 1 1 d . . . . .
C36 C 0.82352(13) 0.52806(9) 0.45922(9) 0.0163(3) Uani 1 1 d . . . . .
H36 H 0.897508 0.550790 0.462977 0.020 Uiso 1 1 calc R U . . .
C25 C 0.67913(13) 0.86915(9) 0.40205(8) 0.0140(3) Uani 1 1 d . . . . .
C47 C 0.52340(14) 0.57700(10) 0.19323(9) 0.0181(3) Uani 1 1 d . . . . .
C30 C 0.76730(14) 0.91847(9) 0.44287(9) 0.0171(3) Uani 1 1 d . . . . .
H30 H 0.844901 0.899941 0.458242 0.021 Uiso 1 1 calc R U . . .
C44 C 0.35796(15) 0.70424(10) 0.33352(9) 0.0188(3) Uani 1 1 d . . . . .
C32 C 0.61538(14) 0.53563(10) 0.41900(9) 0.0181(3) Uani 1 1 d . . . . .
H32 H 0.546566 0.563707 0.395706 0.022 Uiso 1 1 calc R U . . .
C35 C 0.81562(15) 0.45356(10) 0.48889(9) 0.0197(3) Uani 1 1 d . . . . .
H35 H 0.884139 0.425798 0.513467 0.024 Uiso 1 1 calc R U . . .
C50 C 0.50774(14) 0.82353(10) 0.17846(9) 0.0172(3) Uani 1 1 d . . . . .
C21 C 0.88381(15) 0.68500(10) 0.23282(10) 0.0216(4) Uani 1 1 d . . . . .
H21A H 0.817494 0.687310 0.186341 0.026 Uiso 1 1 calc R U . . .
H21B H 0.948948 0.658533 0.217926 0.026 Uiso 1 1 calc R U . . .
C28 C 0.62874(16) 1.02207(10) 0.43862(10) 0.0233(4) Uani 1 1 d . . . . .
H28 H 0.611462 1.073920 0.451531 0.028 Uiso 1 1 calc R U . . .
C38 C 0.63189(15) 0.77682(9) 0.54498(9) 0.0179(3) Uani 1 1 d . . . . .
H38 H 0.608298 0.823599 0.510815 0.022 Uiso 1 1 calc R U . . .
C34 C 0.70776(15) 0.41959(10) 0.48270(10) 0.0215(4) Uani 1 1 d . . . . .
H34 H 0.702426 0.368276 0.502177 0.026 Uiso 1 1 calc R U . . .
C51 C 0.46040(15) 0.87743(10) 0.11522(10) 0.0228(4) Uani 1 1 d . . . . .
H51A H 0.410563 0.848662 0.071739 0.034 Uiso 1 1 calc R U . . .
H51B H 0.523977 0.902161 0.098116 0.034 Uiso 1 1 calc R U . . .
H51C H 0.414731 0.917819 0.133141 0.034 Uiso 1 1 calc R U . . .
C29 C 0.74181(15) 0.99444(10) 0.46102(10) 0.0218(4) Uani 1 1 d . . . . .
H29 H 0.802026 1.027637 0.488875 0.026 Uiso 1 1 calc R U . . .
C42 C 0.83333(15) 0.55672(9) 0.27435(10) 0.0204(3) Uani 1 1 d . . . . .
H42A H 0.798423 0.530765 0.312106 0.031 Uiso 1 1 calc R U . . .
H42B H 0.908242 0.532326 0.275602 0.031 Uiso 1 1 calc R U . . .
H42C H 0.781698 0.551409 0.222156 0.031 Uiso 1 1 calc R U . . .
C33 C 0.60796(15) 0.46078(10) 0.44803(10) 0.0220(4) Uani 1 1 d . . . . .
H33 H 0.534123 0.437741 0.444081 0.026 Uiso 1 1 calc R U . . .
C22 C 0.91954(15) 0.76698(10) 0.26003(10) 0.0222(4) Uani 1 1 d . . . . .
H22A H 0.991665 0.764952 0.302344 0.027 Uiso 1 1 calc R U . . .
H22B H 0.935695 0.797471 0.216568 0.027 Uiso 1 1 calc R U . . .
C26 C 0.56572(14) 0.89775(10) 0.37893(9) 0.0176(3) Uani 1 1 d . . . . .
H26 H 0.505306 0.865037 0.350498 0.021 Uiso 1 1 calc R U . . .
C41 C 0.79084(15) 0.88273(10) 0.25660(10) 0.0233(4) Uani 1 1 d . . . . .
H41A H 0.762709 0.879144 0.199960 0.035 Uiso 1 1 calc R U . . .
H41B H 0.856170 0.919372 0.269902 0.035 Uiso 1 1 calc R U . . .
H41C H 0.728196 0.901499 0.278642 0.035 Uiso 1 1 calc R U . . .
C27 C 0.54101(15) 0.97382(10) 0.39736(10) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.463714 0.992867 0.381643 0.026 Uiso 1 1 calc R U . . .
C45 C 0.23356(15) 0.70309(12) 0.32711(11) 0.0289(4) Uani 1 1 d . . . . .
H45A H 0.193780 0.735956 0.283295 0.043 Uiso 1 1 calc R U . . .
H45B H 0.218457 0.723337 0.375201 0.043 Uiso 1 1 calc R U . . .
H45C H 0.204815 0.649218 0.318517 0.043 Uiso 1 1 calc R U . . .
C48 C 0.47280(16) 0.52104(11) 0.13251(10) 0.0272(4) Uani 1 1 d . . . . .
H48A H 0.403144 0.543746 0.097920 0.041 Uiso 1 1 calc R U . . .
H48B H 0.451943 0.473094 0.156121 0.041 Uiso 1 1 calc R U . . .
H48C H 0.529206 0.508548 0.102574 0.041 Uiso 1 1 calc R U . . .
C40 C 0.52910(16) 0.75048(11) 0.57461(11) 0.0281(4) Uani 1 1 d . . . . .
H40A H 0.463187 0.739245 0.530413 0.042 Uiso 1 1 calc R U . . .
H40B H 0.507860 0.792092 0.606410 0.042 Uiso 1 1 calc R U . . .
H40C H 0.549886 0.703088 0.606146 0.042 Uiso 1 1 calc R U . . .
C39 C 0.73634(17) 0.79878(11) 0.61065(11) 0.0288(4) Uani 1 1 d . . . . .
H39A H 0.758502 0.754013 0.645755 0.043 Uiso 1 1 calc R U . . .
H39B H 0.716350 0.843313 0.639553 0.043 Uiso 1 1 calc R U . . .
H39C H 0.801351 0.813135 0.588898 0.043 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'
P P 0.2955 0.4335 '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
N46 Co1 N49 90.03(6) . . ?
N46 Co1 N43 89.36(5) . . ?
N49 Co1 N43 88.99(6) . . ?
N46 Co1 C18 98.40(6) . . ?
N49 Co1 C18 159.43(6) . . ?
N43 Co1 C18 109.72(6) . . ?
N46 Co1 C16 163.30(6) . . ?
N49 Co1 C16 97.14(6) . . ?
N43 Co1 C16 105.76(6) . . ?
C18 Co1 C16 70.16(6) . . ?
N46 Co1 C19 94.59(6) . . ?
N49 Co1 C19 120.10(6) . . ?
N43 Co1 C19 150.58(6) . . ?
C18 Co1 C19 40.86(6) . . ?
C16 Co1 C19 68.77(6) . . ?
N46 Co1 C24 124.34(6) . . ?
N49 Co1 C24 91.78(6) . . ?
N43 Co1 C24 146.27(6) . . ?
C18 Co1 C24 67.96(6) . . ?
C16 Co1 C24 40.73(6) . . ?
C19 Co1 C24 39.50(6) . . ?
N46 Co1 C17 134.98(6) . . ?
N49 Co1 C17 134.99(6) . . ?
N43 Co1 C17 91.29(5) . . ?
C18 Co1 C17 39.98(6) . . ?
C16 Co1 C17 40.02(6) . . ?
C19 Co1 C17 65.59(6) . . ?
C24 Co1 C17 64.99(6) . . ?
F7 P2 F4 90.18(6) . . ?
F7 P2 F6 89.71(6) . . ?
F4 P2 F6 90.12(6) . . ?
F7 P2 F8 90.26(6) . . ?
F4 P2 F8 89.74(6) . . ?
F6 P2 F8 179.85(7) . . ?
F7 P2 F5 89.93(7) . . ?
F4 P2 F5 179.63(7) . . ?
F6 P2 F5 90.23(6) . . ?
F8 P2 F5 89.91(6) . . ?
F7 P2 F3 179.48(6) . . ?
F4 P2 F3 90.09(6) . . ?
F6 P2 F3 89.84(6) . . ?
F8 P2 F3 90.20(6) . . ?
F5 P2 F3 89.81(7) . . ?
F12 P9 F14 90.60(8) . . ?
F12 P9 F15 179.22(8) . . ?
F14 P9 F15 90.14(8) . . ?
F12 P9 F10 89.82(7) . . ?
F14 P9 F10 90.33(7) . . ?
F15 P9 F10 90.42(7) . . ?
F12 P9 F11 90.34(7) . . ?
F14 P9 F11 90.20(7) . . ?
F15 P9 F11 89.41(7) . . ?
F10 P9 F11 179.45(7) . . ?
F12 P9 F13 90.25(7) . . ?
F14 P9 F13 179.15(8) . . ?
F15 P9 F13 89.01(7) . . ?
F10 P9 F13 89.62(6) . . ?
F11 P9 F13 89.85(6) . . ?
C19 N20 C42 123.41(13) . . ?
C19 N20 C21 116.22(13) . . ?
C42 N20 C21 112.49(12) . . ?
C44 N43 Co1 164.81(13) . . ?
C17 N37 C38 128.07(13) . . ?
C17 N37 H37 116.0 . . ?
C38 N37 H37 116.0 . . ?
C47 N46 Co1 171.51(13) . . ?
C24 N23 C41 125.87(14) . . ?
C24 N23 C22 116.00(13) . . ?
C41 N23 C22 117.61(13) . . ?
C50 N49 Co1 178.11(14) . . ?
N37 C17 C18 122.05(14) . . ?
N37 C17 C16 129.79(14) . . ?
C18 C17 C16 107.93(13) . . ?
N37 C17 Co1 132.15(11) . . ?
C18 C17 Co1 64.75(8) . . ?
C16 C17 Co1 64.74(8) . . ?
N20 C19 C24 121.78(13) . . ?
N20 C19 C18 130.78(14) . . ?
C24 C19 C18 107.42(13) . . ?
N20 C19 Co1 129.54(11) . . ?
C24 C19 Co1 70.78(8) . . ?
C18 C19 Co1 66.17(8) . . ?
N23 C24 C19 121.09(14) . . ?
N23 C24 C16 130.49(14) . . ?
C19 C24 C16 108.42(13) . . ?
N23 C24 Co1 131.07(11) . . ?
C19 C24 Co1 69.72(8) . . ?
C16 C24 Co1 65.72(8) . . ?
C17 C18 C19 106.95(13) . . ?
C17 C18 C31 122.21(13) . . ?
C19 C18 C31 129.42(13) . . ?
C17 C18 Co1 75.28(9) . . ?
C19 C18 Co1 72.97(9) . . ?
C31 C18 Co1 127.86(11) . . ?
C17 C16 C24 106.04(13) . . ?
C17 C16 C25 126.67(13) . . ?
C24 C16 C25 125.40(13) . . ?
C17 C16 Co1 75.25(9) . . ?
C24 C16 Co1 73.56(8) . . ?
C25 C16 Co1 128.57(11) . . ?
C32 C31 C36 119.13(14) . . ?
C32 C31 C18 120.14(14) . . ?
C36 C31 C18 120.70(14) . . ?
C35 C36 C31 120.31(15) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C26 C25 C30 119.11(14) . . ?
C26 C25 C16 121.75(14) . . ?
C30 C25 C16 119.11(14) . . ?
N46 C47 C48 178.51(18) . . ?
C29 C30 C25 120.23(15) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
N43 C44 C45 178.26(18) . . ?
C33 C32 C31 120.33(15) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C35 C36 120.14(15) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N49 C50 C51 178.43(18) . . ?
N20 C21 C22 111.04(13) . . ?
N20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C27 C28 C29 119.85(16) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N37 C38 C40 108.47(13) . . ?
N37 C38 C39 109.96(14) . . ?
C40 C38 C39 112.44(14) . . ?
N37 C38 H38 108.6 . . ?
C40 C38 H38 108.6 . . ?
C39 C38 H38 108.6 . . ?
C33 C34 C35 119.78(15) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C29 C30 120.28(16) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
N20 C42 H42A 109.5 . . ?
N20 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N20 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C33 C32 120.30(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
N23 C22 C21 111.05(13) . . ?
N23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
N23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C27 C26 C25 120.25(15) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N23 C41 H41A 109.5 . . ?
N23 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N23 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C27 C26 120.26(16) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 N46 1.9367(14) . ?
Co1 N49 1.9377(14) . ?
Co1 N43 2.0266(14) . ?
Co1 C18 2.0355(15) . ?
Co1 C16 2.0357(15) . ?
Co1 C19 2.1277(15) . ?
Co1 C24 2.1419(15) . ?
Co1 C17 2.1767(15) . ?
P2 F7 1.5989(12) . ?
P2 F4 1.5994(10) . ?
P2 F6 1.6020(10) . ?
P2 F8 1.6038(11) . ?
P2 F5 1.6041(11) . ?
P2 F3 1.6056(11) . ?
P9 F12 1.5881(12) . ?
P9 F14 1.5919(12) . ?
P9 F15 1.5992(12) . ?
P9 F10 1.6009(12) . ?
P9 F11 1.6037(11) . ?
P9 F13 1.6105(11) . ?
N20 C19 1.3586(19) . ?
N20 C42 1.461(2) . ?
N20 C21 1.468(2) . ?
N43 C44 1.140(2) . ?
N37 C17 1.337(2) . ?
N37 C38 1.4751(19) . ?
N37 H37 0.8800 . ?
N46 C47 1.138(2) . ?
N23 C24 1.346(2) . ?
N23 C41 1.450(2) . ?
N23 C22 1.464(2) . ?
N49 C50 1.139(2) . ?
C17 C18 1.446(2) . ?
C17 C16 1.447(2) . ?
C19 C24 1.443(2) . ?
C19 C18 1.456(2) . ?
C24 C16 1.457(2) . ?
C18 C31 1.489(2) . ?
C16 C25 1.491(2) . ?
C31 C32 1.393(2) . ?
C31 C36 1.397(2) . ?
C36 C35 1.389(2) . ?
C36 H36 0.9500 . ?
C25 C26 1.398(2) . ?
C25 C30 1.398(2) . ?
C47 C48 1.454(2) . ?
C30 C29 1.388(2) . ?
C30 H30 0.9500 . ?
C44 C45 1.458(2) . ?
C32 C33 1.389(2) . ?
C32 H32 0.9500 . ?
C35 C34 1.389(2) . ?
C35 H35 0.9500 . ?
C50 C51 1.453(2) . ?
C21 C22 1.507(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C28 C27 1.387(2) . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C38 C40 1.518(2) . ?
C38 C39 1.524(2) . ?
C38 H38 1.0000 . ?
C34 C33 1.385(2) . ?
C34 H34 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C29 H29 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C33 H33 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C27 H27 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
C38 N37 C17 C18 178.38(14) . . . . ?
C38 N37 C17 C16 -7.8(3) . . . . ?
C38 N37 C17 Co1 -98.06(18) . . . . ?
C42 N20 C19 C24 -157.94(14) . . . . ?
C21 N20 C19 C24 -11.3(2) . . . . ?
C42 N20 C19 C18 23.7(3) . . . . ?
C21 N20 C19 C18 170.40(15) . . . . ?
C42 N20 C19 Co1 -67.4(2) . . . . ?
C21 N20 C19 Co1 79.25(18) . . . . ?
C41 N23 C24 C19 155.33(15) . . . . ?
C22 N23 C24 C19 -16.2(2) . . . . ?
C41 N23 C24 C16 -25.5(3) . . . . ?
C22 N23 C24 C16 162.95(16) . . . . ?
C41 N23 C24 Co1 66.0(2) . . . . ?
C22 N23 C24 Co1 -105.52(16) . . . . ?
N20 C19 C24 N23 -1.3(2) . . . . ?
C18 C19 C24 N23 177.39(13) . . . . ?
Co1 C19 C24 N23 -126.52(14) . . . . ?
N20 C19 C24 C16 179.43(14) . . . . ?
C18 C19 C24 C16 -1.91(16) . . . . ?
Co1 C19 C24 C16 54.18(10) . . . . ?
N20 C19 C24 Co1 125.25(14) . . . . ?
C18 C19 C24 Co1 -56.09(10) . . . . ?
N37 C17 C18 C19 -167.91(14) . . . . ?
C16 C17 C18 C19 17.07(16) . . . . ?
Co1 C17 C18 C19 66.63(10) . . . . ?
N37 C17 C18 C31 -0.3(2) . . . . ?
C16 C17 C18 C31 -175.32(13) . . . . ?
Co1 C17 C18 C31 -125.76(14) . . . . ?
N37 C17 C18 Co1 125.46(14) . . . . ?
C16 C17 C18 Co1 -49.56(10) . . . . ?
N20 C19 C18 C17 169.24(15) . . . . ?
C24 C19 C18 C17 -9.26(16) . . . . ?
Co1 C19 C18 C17 -68.21(10) . . . . ?
N20 C19 C18 C31 2.8(3) . . . . ?
C24 C19 C18 C31 -175.67(14) . . . . ?
Co1 C19 C18 C31 125.39(16) . . . . ?
N20 C19 C18 Co1 -122.55(17) . . . . ?
C24 C19 C18 Co1 58.95(10) . . . . ?
N37 C17 C16 C24 167.41(15) . . . . ?
C18 C17 C16 C24 -18.08(16) . . . . ?
Co1 C17 C16 C24 -67.65(10) . . . . ?
N37 C17 C16 C25 2.5(3) . . . . ?
C18 C17 C16 C25 177.00(14) . . . . ?
Co1 C17 C16 C25 127.43(16) . . . . ?
N37 C17 C16 Co1 -124.94(16) . . . . ?
C18 C17 C16 Co1 49.57(10) . . . . ?
N23 C24 C16 C17 -166.94(15) . . . . ?
C19 C24 C16 C17 12.27(16) . . . . ?
Co1 C24 C16 C17 68.83(10) . . . . ?
N23 C24 C16 C25 -1.8(3) . . . . ?
C19 C24 C16 C25 177.44(14) . . . . ?
Co1 C24 C16 C25 -126.00(15) . . . . ?
N23 C24 C16 Co1 124.23(17) . . . . ?
C19 C24 C16 Co1 -56.56(10) . . . . ?
C17 C18 C31 C32 70.8(2) . . . . ?
C19 C18 C31 C32 -124.56(17) . . . . ?
Co1 C18 C31 C32 -25.4(2) . . . . ?
C17 C18 C31 C36 -106.85(17) . . . . ?
C19 C18 C31 C36 57.7(2) . . . . ?
Co1 C18 C31 C36 156.88(12) . . . . ?
C32 C31 C36 C35 0.1(2) . . . . ?
C18 C31 C36 C35 177.87(14) . . . . ?
C17 C16 C25 C26 -84.8(2) . . . . ?
C24 C16 C25 C26 113.05(18) . . . . ?
Co1 C16 C25 C26 16.0(2) . . . . ?
C17 C16 C25 C30 93.41(19) . . . . ?
C24 C16 C25 C30 -68.7(2) . . . . ?
Co1 C16 C25 C30 -165.77(12) . . . . ?
C26 C25 C30 C29 0.9(2) . . . . ?
C16 C25 C30 C29 -177.35(14) . . . . ?
C36 C31 C32 C33 -0.8(2) . . . . ?
C18 C31 C32 C33 -178.56(14) . . . . ?
C31 C36 C35 C34 0.8(2) . . . . ?
C19 N20 C21 C22 38.89(19) . . . . ?
C42 N20 C21 C22 -170.87(14) . . . . ?
C17 N37 C38 C40 142.99(16) . . . . ?
C17 N37 C38 C39 -93.69(19) . . . . ?
C36 C35 C34 C33 -1.1(2) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C25 C30 C29 C28 -0.2(2) . . . . ?
C35 C34 C33 C32 0.4(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C24 N23 C22 C21 43.90(19) . . . . ?
C41 N23 C22 C21 -128.34(16) . . . . ?
N20 C21 C22 N23 -54.84(19) . . . . ?
C30 C25 C26 C27 -0.9(2) . . . . ?
C16 C25 C26 C27 177.28(14) . . . . ?
C29 C28 C27 C26 0.5(3) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
