#------------------------------------------------------------------------------
#$Date: 2019-11-26 04:00:46 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132615.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_4132615
loop_
_publ_author_name
'Wang, Ping'
'Liang, Guangchao'
'Reddy, M. Ramana'
'Long, Melissa'
'Driskill, Kandria'
'Lyons, Christian'
'Donnadieu, Bruno'
'Bollinger, John C.'
'Webster, Charles Edwin'
'Zhao, Xuan'
_publ_section_title
;
 Electronic and Steric Tuning of Catalytic H₂ Evolution by
 Cobalt Complexes with Pentadentate Polypyridyl-Amine Ligands.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9219
_journal_page_last               9229
_journal_paper_doi               10.1021/jacs.8b05108
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C27 H23 Cl Co N5, 2(F6 P)'
_chemical_formula_sum            'C27 H23 Cl Co F12 N5 P2'
_chemical_formula_weight         801.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-05
_audit_creation_method
;
Olex2 1.2
(compiled Mar 28 2017 19:34:44 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.933(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0129(15)
_cell_length_b                   17.2789(12)
_cell_length_c                   17.2384(11)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      3.40
_cell_volume                     5896.5(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24483
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.496
_diffrn_reflns_theta_min         3.395
_exptl_absorpt_coefficient_mu    7.419
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1222 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.6358.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0714
_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)+(0.0414P)²+63.9046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                4399
_reflns_number_total             5392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05108_si_003.cif
_cod_data_source_block           sj17_003
_cod_database_code               4132615
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.318
_shelx_estimated_absorpt_t_min   0.214
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
  C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co1 Co 0.21894(4) 0.60337(5) 0.62463(5) 0.0158(2) Uani 1 1 d . . .
Cl2 Cl 0.18509(6) 0.68119(7) 0.50937(8) 0.0252(3) Uani 1 1 d . . .
N3 N 0.31021(19) 0.6415(2) 0.6821(2) 0.0171(9) Uani 1 1 d . . .
C4 C 0.3347(3) 0.7030(3) 0.6579(3) 0.0238(11) Uani 1 1 d . . .
H4 H 0.307601 0.726867 0.604078 0.029 Uiso 1 1 calc R . .
C5 C 0.3975(3) 0.7329(3) 0.7081(3) 0.0249(11) Uani 1 1 d . . .
H5 H 0.413907 0.776361 0.689243 0.030 Uiso 1 1 calc R . .
C6 C 0.4363(3) 0.6985(3) 0.7864(4) 0.0285(12) Uani 1 1 d . . .
H6 H 0.479409 0.719211 0.822897 0.034 Uiso 1 1 calc R . .
C7 C 0.4127(3) 0.6340(3) 0.8120(3) 0.0267(12) Uani 1 1 d . . .
H7 H 0.439696 0.609606 0.865540 0.032 Uiso 1 1 calc R . .
C8 C 0.3494(2) 0.6052(3) 0.7589(3) 0.0188(10) Uani 1 1 d . . .
C9 C 0.3144(3) 0.5393(3) 0.7764(3) 0.0205(11) Uani 1 1 d . . .
C10 C 0.3394(2) 0.4816(3) 0.8423(3) 0.0185(10) Uani 1 1 d . . .
C11 C 0.4088(3) 0.4696(3) 0.8981(3) 0.0285(12) Uani 1 1 d . . .
H11 H 0.441703 0.503132 0.894598 0.034 Uiso 1 1 calc R . .
C12 C 0.4286(3) 0.4110(4) 0.9563(4) 0.0362(14) Uani 1 1 d . . .
H12 H 0.475389 0.402723 0.991445 0.043 Uiso 1 1 calc R . .
C13 C 0.3808(3) 0.3623(3) 0.9652(4) 0.0349(14) Uani 1 1 d . . .
H13 H 0.395393 0.323358 1.008429 0.042 Uiso 1 1 calc R . .
C14 C 0.3138(3) 0.3707(3) 0.9121(3) 0.0278(12) Uani 1 1 d . . .
H14 H 0.281927 0.337410 0.918343 0.033 Uiso 1 1 calc R . .
C15 C 0.2914(3) 0.4287(3) 0.8478(3) 0.0205(11) Uani 1 1 d . . .
C16 C 0.2233(3) 0.4317(3) 0.7861(3) 0.0211(11) Uani 1 1 d . . .
H16 H 0.191191 0.397113 0.789875 0.025 Uiso 1 1 calc R . .
C17 C 0.2039(2) 0.4845(3) 0.7208(3) 0.0191(10) Uani 1 1 d . . .
N18 N 0.24909(19) 0.5367(2) 0.7189(2) 0.0167(8) Uani 1 1 d . . .
C19 C 0.1348(3) 0.4914(3) 0.6484(3) 0.0243(11) Uani 1 1 d . . .
H19A H 0.102365 0.504304 0.671962 0.029 Uiso 1 1 calc R . .
H19B H 0.121395 0.440984 0.618425 0.029 Uiso 1 1 calc R . .
N20 N 0.1313(2) 0.5531(2) 0.5839(2) 0.0196(9) Uani 1 1 d . . .
C21 C 0.1171(3) 0.5190(3) 0.4976(3) 0.0226(11) Uani 1 1 d . . .
H21A H 0.083751 0.476530 0.483682 0.027 Uiso 1 1 calc R . .
H21B H 0.098152 0.559025 0.452198 0.027 Uiso 1 1 calc R . .
C22 C 0.1817(3) 0.4885(3) 0.5009(3) 0.0225(11) Uani 1 1 d . . .
C23 C 0.1858(3) 0.4301(3) 0.4491(4) 0.0295(13) Uani 1 1 d . . .
H23 H 0.145856 0.406313 0.407685 0.035 Uiso 1 1 calc R . .
C24 C 0.2483(3) 0.4064(3) 0.4578(4) 0.0321(13) Uani 1 1 d . . .
H24 H 0.251911 0.366109 0.422478 0.039 Uiso 1 1 calc R . .
C25 C 0.3058(3) 0.4420(3) 0.5185(3) 0.0271(12) Uani 1 1 d . . .
H25 H 0.349339 0.425607 0.526478 0.033 Uiso 1 1 calc R . .
C26 C 0.2990(3) 0.5013(3) 0.5671(3) 0.0223(11) Uani 1 1 d . . .
H26 H 0.338332 0.526892 0.607464 0.027 Uiso 1 1 calc R . .
N27 N 0.2379(2) 0.5243(2) 0.5592(3) 0.0188(9) Uani 1 1 d . . .
C28 C 0.0813(2) 0.6146(3) 0.5768(3) 0.0218(11) Uani 1 1 d . . .
H28A H 0.040860 0.591021 0.578470 0.026 Uiso 1 1 calc R . .
H28B H 0.066838 0.642846 0.521611 0.026 Uiso 1 1 calc R . .
C29 C 0.1148(3) 0.6694(3) 0.6516(3) 0.0228(11) Uani 1 1 d . . .
C30 C 0.0798(3) 0.7134(4) 0.6855(4) 0.0309(13) Uani 1 1 d . . .
H30 H 0.032012 0.709561 0.662872 0.037 Uiso 1 1 calc R . .
C31 C 0.1153(3) 0.7631(4) 0.7527(4) 0.0352(14) Uani 1 1 d . . .
H31 H 0.092661 0.793494 0.777818 0.042 Uiso 1 1 calc R . .
C32 C 0.1843(3) 0.7678(3) 0.7828(3) 0.0284(12) Uani 1 1 d . . .
H32 H 0.209547 0.802481 0.828267 0.034 Uiso 1 1 calc R . .
C33 C 0.2166(3) 0.7227(3) 0.7474(3) 0.0210(11) Uani 1 1 d . . .
H33 H 0.264362 0.725875 0.769684 0.025 Uiso 1 1 calc R . .
N34 N 0.1826(2) 0.6738(2) 0.6817(2) 0.0186(9) Uani 1 1 d . . .
P35 P 0.39360(7) 0.76347(9) 0.97243(10) 0.0307(3) Uani 1 1 d . . .
F36 F 0.3639(2) 0.6811(2) 0.9321(2) 0.0465(9) Uani 1 1 d . . .
F37 F 0.42371(18) 0.8463(2) 1.0111(3) 0.0505(10) Uani 1 1 d . . .
F40 F 0.4162(2) 0.7319(3) 1.0661(3) 0.0666(13) Uani 1 1 d . . .
F41 F 0.3223(2) 0.7867(3) 0.9663(3) 0.0721(14) Uani 1 1 d . . .
F38 F 0.3704(2) 0.7964(2) 0.8768(3) 0.0547(11) Uani 1 1 d . . .
F39 F 0.46518(17) 0.7410(2) 0.9759(2) 0.0438(9) Uani 1 1 d . . .
P42 P 0.000000 0.54591(12) 0.250000 0.0227(4) Uani 1 2 d S T P
F43 F 0.00082(16) 0.48060(19) 0.31614(19) 0.0321(7) Uani 1 1 d . . .
F44 F 0.08103(15) 0.5460(2) 0.29437(19) 0.0345(8) Uani 1 1 d . . .
F45 F 0.00064(17) 0.6113(2) 0.3162(2) 0.0389(8) Uani 1 1 d . . .
P46 P 0.500000 0.54116(13) 1.250000 0.0306(5) Uani 1 2 d S T P
F47 F 0.42339(16) 0.5412(2) 1.2375(2) 0.0387(8) Uani 1 1 d . . .
F48 F 0.48031(19) 0.4760(3) 1.1776(3) 0.0606(12) Uani 1 1 d . . .
F49 F 0.48141(19) 0.6058(3) 1.1784(3) 0.0641(13) Uani 1 1 d . . .
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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
N3 Co1 Cl2 96.78(13) . .
N3 Co1 N20 170.06(17) . .
N3 Co1 N27 95.70(17) . .
N3 Co1 N34 95.35(17) . .
N18 Co1 Cl2 177.86(13) . .
N18 Co1 N3 82.52(17) . .
N18 Co1 N20 87.55(17) . .
N18 Co1 N27 89.25(17) . .
N18 Co1 N34 90.82(17) . .
N20 Co1 Cl2 93.16(12) . .
N27 Co1 Cl2 88.81(13) . .
N27 Co1 N20 84.64(17) . .
N27 Co1 N34 168.86(18) . .
N34 Co1 Cl2 91.26(12) . .
N34 Co1 N20 84.24(17) . .
C4 N3 Co1 125.7(3) . .
C4 N3 C8 119.6(4) . .
C8 N3 Co1 114.3(3) . .
N3 C4 H4 118.8 . .
N3 C4 C5 122.3(5) . .
C5 C4 H4 118.8 . .
C4 C5 H5 120.7 . .
C4 C5 C6 118.5(5) . .
C6 C5 H5 120.7 . .
C5 C6 H6 119.9 . .
C5 C6 C7 120.2(5) . .
C7 C6 H6 119.9 . .
C6 C7 H7 120.3 . .
C6 C7 C8 119.3(5) . .
C8 C7 H7 120.3 . .
N3 C8 C7 119.9(5) . .
N3 C8 C9 112.7(4) . .
C7 C8 C9 127.3(5) . .
C10 C9 C8 130.3(4) . .
N18 C9 C8 111.1(4) . .
N18 C9 C10 118.5(5) . .
C9 C10 C15 117.4(4) . .
C11 C10 C9 124.4(5) . .
C11 C10 C15 118.0(5) . .
C10 C11 H11 119.6 . .
C12 C11 C10 120.8(5) . .
C12 C11 H11 119.6 . .
C11 C12 H12 119.6 . .
C11 C12 C13 120.9(5) . .
C13 C12 H12 119.6 . .
C12 C13 H13 119.9 . .
C14 C13 C12 120.3(5) . .
C14 C13 H13 119.9 . .
C13 C14 H14 119.7 . .
C13 C14 C15 120.5(5) . .
C15 C14 H14 119.7 . .
C14 C15 C10 119.3(5) . .
C16 C15 C10 119.9(4) . .
C16 C15 C14 120.7(5) . .
C15 C16 H16 120.2 . .
C17 C16 C15 119.6(5) . .
C17 C16 H16 120.2 . .
C16 C17 C19 125.5(5) . .
N18 C17 C16 119.8(5) . .
N18 C17 C19 114.7(4) . .
C9 N18 Co1 118.7(3) . .
C9 N18 C17 124.5(4) . .
C17 N18 Co1 116.6(3) . .
C17 C19 H19A 109.2 . .
C17 C19 H19B 109.2 . .
C17 C19 N20 112.1(4) . .
H19A C19 H19B 107.9 . .
N20 C19 H19A 109.2 . .
N20 C19 H19B 109.2 . .
C19 N20 Co1 108.9(3) . .
C21 N20 Co1 106.1(3) . .
C21 N20 C19 111.9(4) . .
C28 N20 Co1 106.9(3) . .
C28 N20 C19 111.0(4) . .
C28 N20 C21 111.8(4) . .
N20 C21 H21A 110.0 . .
N20 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
C22 C21 N20 108.6(4) . .
C22 C21 H21A 110.0 . .
C22 C21 H21B 110.0 . .
C23 C22 C21 124.4(5) . .
N27 C22 C21 114.4(4) . .
N27 C22 C23 121.2(5) . .
C22 C23 H23 120.2 . .
C22 C23 C24 119.5(5) . .
C24 C23 H23 120.2 . .
C23 C24 H24 120.4 . .
C23 C24 C25 119.2(5) . .
C25 C24 H24 120.4 . .
C24 C25 H25 120.5 . .
C26 C25 C24 119.1(5) . .
C26 C25 H25 120.5 . .
C25 C26 H26 119.1 . .
N27 C26 C25 121.9(5) . .
N27 C26 H26 119.1 . .
C22 N27 Co1 113.3(3) . .
C26 N27 Co1 127.6(4) . .
C26 N27 C22 119.1(4) . .
N20 C28 H28A 110.1 . .
N20 C28 H28B 110.1 . .
N20 C28 C29 108.0(4) . .
H28A C28 H28B 108.4 . .
C29 C28 H28A 110.1 . .
C29 C28 H28B 110.1 . .
C30 C29 C28 123.6(5) . .
N34 C29 C28 114.1(4) . .
N34 C29 C30 122.3(5) . .
C29 C30 H30 120.6 . .
C31 C30 C29 118.8(5) . .
C31 C30 H30 120.6 . .
C30 C31 H31 120.6 . .
C32 C31 C30 118.8(5) . .
C32 C31 H31 120.6 . .
C31 C32 H32 119.9 . .
C33 C32 C31 120.2(5) . .
C33 C32 H32 119.9 . .
C32 C33 H33 119.1 . .
N34 C33 C32 121.8(5) . .
N34 C33 H33 119.1 . .
C29 N34 Co1 113.6(3) . .
C33 N34 Co1 128.1(3) . .
C33 N34 C29 118.2(4) . .
F36 P35 F37 178.8(2) . .
F36 P35 F38 89.0(2) . .
F36 P35 F39 90.5(2) . .
F37 P35 F38 89.9(2) . .
F37 P35 F39 88.8(2) . .
F40 P35 F36 91.4(2) . .
F40 P35 F37 89.7(2) . .
F40 P35 F41 90.9(3) . .
F40 P35 F38 179.6(3) . .
F40 P35 F39 90.7(2) . .
F41 P35 F36 89.5(2) . .
F41 P35 F37 91.1(2) . .
F41 P35 F38 88.9(3) . .
F41 P35 F39 178.3(3) . .
F39 P35 F38 89.5(2) . .
F43 P42 F43 90.2(3) 2 .
F43 P42 F44 89.85(17) . .
F43 P42 F44 90.24(17) . 2
F43 P42 F44 90.24(17) 2 .
F43 P42 F44 89.84(17) 2 2
F43 P42 F45 179.86(19) 2 .
F43 P42 F45 89.78(17) 2 2
F43 P42 F45 89.78(17) . .
F43 P42 F45 179.86(19) . 2
F44 P42 F44 179.9(3) . 2
F45 P42 F44 90.02(18) 2 .
F45 P42 F44 89.89(18) . .
F45 P42 F44 90.02(18) . 2
F45 P42 F44 89.89(18) 2 2
F45 P42 F45 90.3(3) . 2
F47 P46 F47 179.9(3) 2_657 .
F48 P46 F47 90.9(2) . 2_657
F48 P46 F47 89.17(19) . .
F48 P46 F47 89.17(19) 2_657 2_657
F48 P46 F47 90.9(2) 2_657 .
F48 P46 F48 90.1(4) 2_657 .
F49 P46 F47 90.13(19) 2_657 .
F49 P46 F47 90.13(19) . 2_657
F49 P46 F47 89.83(19) . .
F49 P46 F47 89.83(19) 2_657 2_657
F49 P46 F48 179.3(2) 2_657 .
F49 P46 F48 89.9(3) 2_657 2_657
F49 P46 F48 89.9(3) . .
F49 P46 F48 179.3(2) . 2_657
F49 P46 F49 90.0(4) 2_657 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Cl2 2.2396(14) .
Co1 N3 1.927(4) .
Co1 N18 1.862(4) .
Co1 N20 1.945(4) .
Co1 N27 1.929(4) .
Co1 N34 1.944(4) .
N3 C4 1.338(6) .
N3 C8 1.376(6) .
C4 H4 0.9500 .
C4 C5 1.371(7) .
C5 H5 0.9500 .
C5 C6 1.377(8) .
C6 H6 0.9500 .
C6 C7 1.382(8) .
C7 H7 0.9500 .
C7 C8 1.383(7) .
C8 C9 1.477(7) .
C9 C10 1.429(7) .
C9 N18 1.344(6) .
C10 C11 1.420(7) .
C10 C15 1.431(7) .
C11 H11 0.9500 .
C11 C12 1.356(8) .
C12 H12 0.9500 .
C12 C13 1.407(9) .
C13 H13 0.9500 .
C13 C14 1.362(8) .
C14 H14 0.9500 .
C14 C15 1.413(7) .
C15 C16 1.408(7) .
C16 H16 0.9500 .
C16 C17 1.364(7) .
C17 N18 1.353(6) .
C17 C19 1.492(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 N20 1.517(6) .
N20 C21 1.501(6) .
N20 C28 1.497(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.493(7) .
C22 C23 1.376(8) .
C22 N27 1.355(6) .
C23 H23 0.9500 .
C23 C24 1.381(8) .
C24 H24 0.9500 .
C24 C25 1.384(8) .
C25 H25 0.9500 .
C25 C26 1.373(7) .
C26 H26 0.9500 .
C26 N27 1.351(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.507(7) .
C29 C30 1.381(7) .
C29 N34 1.351(6) .
C30 H30 0.9500 .
C30 C31 1.377(8) .
C31 H31 0.9500 .
C31 C32 1.376(8) .
C32 H32 0.9500 .
C32 C33 1.365(7) .
C33 H33 0.9500 .
C33 N34 1.347(6) .
P35 F36 1.594(4) .
P35 F37 1.595(4) .
P35 F40 1.566(4) .
P35 F41 1.578(4) .
P35 F38 1.602(4) .
P35 F39 1.598(4) .
P42 F43 1.599(3) 2
P42 F43 1.599(3) .
P42 F44 1.604(3) 2
P42 F44 1.604(3) .
P42 F45 1.602(4) 2
P42 F45 1.602(4) .
P46 F47 1.604(3) 2_657
P46 F47 1.604(3) .
P46 F48 1.594(4) 2_657
P46 F48 1.594(4) .
P46 F49 1.579(4) .
P46 F49 1.579(4) 2_657
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
Co1 N3 C4 C5 171.2(4)
Co1 N3 C8 C7 -171.2(4)
Co1 N3 C8 C9 5.5(5)
Co1 N20 C21 C22 37.6(5)
Co1 N20 C28 C29 -38.1(4)
N3 Co1 N18 C9 -4.1(4)
N3 Co1 N18 C17 -179.3(4)
N3 C4 C5 C6 -0.6(8)
N3 C8 C9 C10 171.4(5)
N3 C8 C9 N18 -8.4(6)
C4 N3 C8 C7 2.3(7)
C4 N3 C8 C9 179.0(4)
C4 C5 C6 C7 1.9(8)
C5 C6 C7 C8 -1.1(8)
C6 C7 C8 N3 -1.0(8)
C6 C7 C8 C9 -177.2(5)
C7 C8 C9 C10 -12.2(9)
C7 C8 C9 N18 168.0(5)
C8 N3 C4 C5 -1.6(8)
C8 C9 C10 C11 -10.6(8)
C8 C9 C10 C15 174.2(5)
C8 C9 N18 Co1 7.9(5)
C8 C9 N18 C17 -177.3(4)
C9 C10 C11 C12 -176.8(5)
C9 C10 C15 C14 -179.9(5)
C9 C10 C15 C16 4.3(7)
C10 C9 N18 Co1 -171.9(3)
C10 C9 N18 C17 2.8(7)
C10 C11 C12 C13 -2.5(9)
C10 C15 C16 C17 0.7(7)
C11 C10 C15 C14 4.6(7)
C11 C10 C15 C16 -171.2(5)
C11 C12 C13 C14 3.5(10)
C12 C13 C14 C15 -0.4(9)
C13 C14 C15 C10 -3.7(8)
C13 C14 C15 C16 172.2(5)
C14 C15 C16 C17 -175.1(5)
C15 C10 C11 C12 -1.6(8)
C15 C16 C17 N18 -4.1(7)
C15 C16 C17 C19 176.4(5)
C16 C17 N18 Co1 177.2(4)
C16 C17 N18 C9 2.4(7)
C16 C17 C19 N20 -176.6(5)
C17 C19 N20 Co1 -2.7(5)
C17 C19 N20 C21 114.2(5)
C17 C19 N20 C28 -120.2(4)
N18 C9 C10 C11 169.2(5)
N18 C9 C10 C15 -5.9(7)
N18 C17 C19 N20 3.9(6)
C19 C17 N18 Co1 -3.2(5)
C19 C17 N18 C9 -178.0(4)
C19 N20 C21 C22 -81.1(5)
C19 N20 C28 C29 80.6(5)
N20 Co1 N18 C9 176.4(4)
N20 Co1 N18 C17 1.2(4)
N20 C21 C22 C23 154.7(5)
N20 C21 C22 N27 -26.5(6)
N20 C28 C29 C30 -154.0(5)
N20 C28 C29 N34 27.8(6)
C21 N20 C28 C29 -153.8(4)
C21 C22 C23 C24 -179.9(5)
C21 C22 N27 Co1 1.7(5)
C21 C22 N27 C26 -179.8(4)
C22 C23 C24 C25 0.0(8)
C23 C22 N27 Co1 -179.4(4)
C23 C22 N27 C26 -0.9(7)
C23 C24 C25 C26 -1.6(8)
C24 C25 C26 N27 2.1(8)
C25 C26 N27 Co1 177.5(4)
C25 C26 N27 C22 -0.8(7)
N27 Co1 N18 C9 91.7(4)
N27 Co1 N18 C17 -83.4(4)
N27 C22 C23 C24 1.3(8)
C28 N20 C21 C22 153.7(4)
C28 C29 C30 C31 -178.5(5)
C28 C29 N34 Co1 -3.5(5)
C28 C29 N34 C33 178.6(4)
C29 C30 C31 C32 0.9(9)
C30 C29 N34 Co1 178.3(4)
C30 C29 N34 C33 0.4(7)
C30 C31 C32 C33 -1.3(9)
C31 C32 C33 N34 1.3(8)
C32 C33 N34 Co1 -178.3(4)
C32 C33 N34 C29 -0.8(7)
N34 Co1 N18 C9 -99.4(4)
N34 Co1 N18 C17 85.4(4)
N34 C29 C30 C31 -0.5(9)
