#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:25:35 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133223.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_4133223
loop_
_publ_author_name
'Chu, Jiaxiang'
'Carroll, Timothy G.'
'Wu, Guang'
'Telser, Joshua'
'Dobrovetsky, Roman'
'Ménard, Gabriel'
_publ_section_title
;
 Probing Hydrogen Atom Transfer at a Phosphorus(V) Oxide Bond Using a
 "Bulky Hydrogen Atom" Surrogate: Analogies to PCET.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15375
_journal_page_last               15383
_journal_paper_doi               10.1021/jacs.8b09063
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C71 H62 Co F10.5 N O P V'
_chemical_formula_weight         1327.58
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 97.977(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.851(3)
_cell_length_b                   17.848(4)
_cell_length_c                   41.744(10)
_cell_measurement_reflns_used    549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.45
_cell_measurement_theta_min      1.18
_cell_volume                     11695(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            21187
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.502
_diffrn_reflns_theta_max         24.502
_diffrn_reflns_theta_min         0.985
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             5468
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.00105(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         9604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.1751
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+1352.0880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4086
_refine_ls_wR_factor_ref         0.4246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6798
_reflns_number_total             9604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09063_si_003.cif
_cod_data_source_block           cjx170511_0m
_cod_original_cell_volume        11696(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C71 H62 Co F10.50 N1 O P V'
_cod_database_code               4133223
_shelx_shelxl_version_number     2016/6
_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_min   0.921
_shelx_estimated_absorpt_t_max   0.973
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 0.54324(13) 0.61002(12) 0.62613(5) 0.0160(6) Uani 1 1 d . . .
V1 V 0.56399(17) 0.06971(15) 0.63243(6) 0.0142(7) Uani 1 1 d . . .
P1 P 0.6582(3) 0.1327(2) 0.57601(10) 0.0151(9) Uani 1 1 d . . .
F1 F 0.6040(6) 0.2999(5) 0.5689(2) 0.024(2) Uani 1 1 d . . .
F6 F 0.7427(6) 0.1887(5) 0.5221(2) 0.024(2) Uani 1 1 d . . .
F10 F 0.6854(6) -0.0430(5) 0.5682(2) 0.021(2) Uani 1 1 d . . .
F5 F 0.5304(6) 0.0616(5) 0.5254(2) 0.019(2) Uani 1 1 d . . .
F3 F 0.3855(6) 0.2735(6) 0.4839(3) 0.037(3) Uani 1 1 d . . .
F2 F 0.4846(7) 0.3600(5) 0.5265(3) 0.032(3) Uani 1 1 d . . .
F4 F 0.4100(6) 0.1243(6) 0.4839(2) 0.027(2) Uani 1 1 d . . .
F9 F 0.7681(7) -0.1113(6) 0.5261(3) 0.034(3) Uani 1 1 d . . .
F7 F 0.8288(7) 0.1182(7) 0.4810(2) 0.037(3) Uani 1 1 d . . .
F8 F 0.8385(7) -0.0322(7) 0.4813(3) 0.037(3) Uani 1 1 d . . .
O1 O 0.7204(7) 0.1882(7) 0.5895(3) 0.023(3) Uani 1 1 d . . .
N4 N 0.4836(9) -0.0105(8) 0.6326(3) 0.019(3) Uani 1 1 d . . .
N2 N 0.6424(9) 0.0485(8) 0.6708(3) 0.018(3) Uani 1 1 d . . .
N1 N 0.6136(8) 0.0784(8) 0.5973(3) 0.018(3) Uani 1 1 d . . .
N3 N 0.5096(8) 0.1631(8) 0.6367(3) 0.015(3) Uani 1 1 d . . .
C66 C 0.3510(10) 0.5626(9) 0.6243(4) 0.018(3) Uani 1 1 d . . .
H66A H 0.309355 0.560458 0.639546 0.027 Uiso 1 1 calc R U .
H66B H 0.352520 0.514170 0.613280 0.027 Uiso 1 1 calc R U .
H66C H 0.334638 0.601921 0.608243 0.027 Uiso 1 1 calc R U .
C40 C 0.4469(10) 0.2420(11) 0.5052(4) 0.023(4) Uani 1 1 d . . .
C19 C 0.6888(10) -0.0183(9) 0.6729(4) 0.017(3) Uani 1 1 d . . .
C26 C 0.4228(11) 0.2654(10) 0.6083(4) 0.023(4) Uani 1 1 d . . .
H26 H 0.451634 0.301984 0.622258 0.027 Uiso 1 1 calc R U .
C37 C 0.5745(10) 0.1770(9) 0.5483(4) 0.015(3) Uani 1 1 d . . .
C25 C 0.4453(11) 0.1904(10) 0.6132(4) 0.024(4) Uani 1 1 d . . .
C20 C 0.7010(10) -0.0579(9) 0.6460(4) 0.020(2) Uani 1 1 d . . .
H20 H 0.678460 -0.039815 0.625108 0.024 Uiso 1 1 calc R U .
C49 C 0.6511(11) 0.6464(10) 0.6116(4) 0.024(4) Uani 1 1 d . . .
C41 C 0.4596(10) 0.1677(10) 0.5051(4) 0.020(3) Uani 1 1 d . . .
C38 C 0.5602(10) 0.2542(9) 0.5480(4) 0.017(3) Uani 1 1 d . . .
C46 C 0.7983(11) 0.0017(11) 0.5036(4) 0.022(4) Uani 1 1 d . . .
C18 C 0.5977(11) 0.0910(9) 0.7212(4) 0.021(3) Uani 1 1 d . . .
H18 H 0.548603 0.060167 0.716842 0.025 Uiso 1 1 calc R U .
C48 C 0.7176(9) 0.0008(9) 0.5471(4) 0.015(3) Uani 1 1 d . . .
C55 C 0.4582(10) 0.6504(9) 0.6537(4) 0.017(2) Uani 1 1 d . . .
C12 C 0.4942(11) -0.0903(9) 0.6806(4) 0.019(4) Uani 1 1 d . . .
H12 H 0.539680 -0.116849 0.673129 0.023 Uiso 1 1 calc R U .
C9 C 0.3708(11) -0.0145(10) 0.7030(4) 0.024(4) Uani 1 1 d . . .
H9 H 0.325522 0.011231 0.711000 0.029 Uiso 1 1 calc R U .
C6 C 0.3789(10) -0.1025(9) 0.6107(4) 0.017(4) Uani 1 1 d . . .
H6 H 0.362228 -0.107407 0.631618 0.020 Uiso 1 1 calc R U .
C57 C 0.4958(11) 0.5296(10) 0.6526(4) 0.024(3) Uani 1 1 d . . .
C56 C 0.4308(11) 0.5783(10) 0.6409(4) 0.024(3) Uani 1 1 d . . .
C54 C 0.5406(10) 0.6434(9) 0.6721(4) 0.017(2) Uani 1 1 d . . .
C30 C 0.4013(10) 0.1388(9) 0.5907(4) 0.020(2) Uani 1 1 d . . .
H30 H 0.415636 0.087178 0.592425 0.024 Uiso 1 1 calc R U .
C50 C 0.5824(10) 0.6922(10) 0.5980(4) 0.022(4) Uani 1 1 d . . .
C58 C 0.5649(11) 0.5688(10) 0.6713(4) 0.022(4) Uani 1 1 d . . .
C44 C 0.7472(10) 0.1152(11) 0.5242(4) 0.021(4) Uani 1 1 d . . .
C8 C 0.3982(10) 0.0105(10) 0.6750(4) 0.018(4) Uani 1 1 d . . .
H8 H 0.374623 0.054519 0.664503 0.022 Uiso 1 1 calc R U .
C14 C 0.7248(11) 0.1385(9) 0.7046(4) 0.021(3) Uani 1 1 d . . .
H14 H 0.763967 0.140418 0.689367 0.025 Uiso 1 1 calc R U .
C64 C 0.5872(11) 0.7055(9) 0.6899(4) 0.020(4) Uani 1 1 d . . .
H64A H 0.644319 0.688493 0.699009 0.030 Uiso 1 1 calc R U .
H64B H 0.556332 0.721884 0.707452 0.030 Uiso 1 1 calc R U .
H64C H 0.592007 0.747504 0.675131 0.030 Uiso 1 1 calc R U .
C43 C 0.7092(10) 0.0772(10) 0.5469(4) 0.019(4) Uani 1 1 d . . .
C7 C 0.4595(11) -0.0291(11) 0.6625(4) 0.026(4) Uani 1 1 d . . .
C15 C 0.7396(13) 0.1807(10) 0.7320(5) 0.032(5) Uani 1 1 d . . .
H15 H 0.787802 0.212804 0.735523 0.039 Uiso 1 1 calc R U .
C4 C 0.3605(11) -0.1369(10) 0.5551(4) 0.022(4) Uani 1 1 d . . .
H4 H 0.332898 -0.165055 0.537381 0.027 Uiso 1 1 calc R U .
C42 C 0.5222(10) 0.1340(9) 0.5267(4) 0.017(3) Uani 1 1 d . . .
C13 C 0.6550(10) 0.0938(9) 0.6987(4) 0.017(3) Uani 1 1 d . . .
C17 C 0.6099(12) 0.1307(10) 0.7486(4) 0.028(4) Uani 1 1 d . . .
H17 H 0.570098 0.128324 0.763633 0.033 Uiso 1 1 calc R U .
C1 C 0.4426(11) -0.0540(11) 0.6069(4) 0.025(4) Uani 1 1 d . . .
C45 C 0.7906(11) 0.0795(11) 0.5029(4) 0.023(3) Uani 1 1 d . . .
C51 C 0.5215(10) 0.6446(9) 0.5790(3) 0.013(3) Uani 1 1 d . . .
C3 C 0.4239(12) -0.0875(10) 0.5511(4) 0.027(4) Uani 1 1 d . . .
H3 H 0.440405 -0.081944 0.530193 0.032 Uiso 1 1 calc R U .
C67 C 0.4950(13) 0.4473(10) 0.6461(5) 0.030(4) Uani 1 1 d . . .
H67A H 0.460715 0.421962 0.660680 0.045 Uiso 1 1 calc R U .
H67B H 0.553376 0.428007 0.649788 0.045 Uiso 1 1 calc R U .
H67C H 0.470241 0.437977 0.623632 0.045 Uiso 1 1 calc R U .
C52 C 0.5529(10) 0.5712(10) 0.5820(4) 0.021(4) Uani 1 1 d . . .
C2 C 0.4648(10) -0.0456(10) 0.5761(4) 0.019(4) Uani 1 1 d . . .
H2 H 0.507958 -0.011065 0.572411 0.023 Uiso 1 1 calc R U .
C24 C 0.7209(10) -0.0492(9) 0.7033(4) 0.020(2) Uani 1 1 d . . .
H24 H 0.711178 -0.024094 0.722523 0.024 Uiso 1 1 calc R U .
C21 C 0.7464(10) -0.1246(9) 0.6491(4) 0.021(4) Uani 1 1 d . . .
H21 H 0.754276 -0.151944 0.630191 0.026 Uiso 1 1 calc R U .
C29 C 0.3400(12) 0.1615(11) 0.5673(4) 0.030(5) Uani 1 1 d . . .
H29 H 0.310729 0.125538 0.553040 0.036 Uiso 1 1 calc R U .
C5 C 0.3371(11) -0.1451(10) 0.5860(4) 0.025(4) Uani 1 1 d . . .
H5 H 0.293427 -0.179109 0.589798 0.030 Uiso 1 1 calc R U .
C47 C 0.7619(11) -0.0387(11) 0.5247(4) 0.023(3) Uani 1 1 d . . .
C22 C 0.7798(11) -0.1517(10) 0.6785(4) 0.026(4) Uani 1 1 d . . .
H22 H 0.812828 -0.196270 0.680028 0.031 Uiso 1 1 calc R U .
C65 C 0.4072(10) 0.7213(9) 0.6502(4) 0.018(3) Uani 1 1 d . . .
H65A H 0.438745 0.759811 0.640040 0.027 Uiso 1 1 calc R U .
H65B H 0.396712 0.738631 0.671557 0.027 Uiso 1 1 calc R U .
H65C H 0.352631 0.711891 0.636612 0.027 Uiso 1 1 calc R U .
C70 C 0.4302(14) 0.5342(13) 0.7267(5) 0.042(5) Uani 1 1 d . . .
H70 H 0.381120 0.533822 0.710820 0.050 Uiso 1 1 calc R U .
C68 C 0.6435(11) 0.5339(11) 0.6891(5) 0.031(5) Uani 1 1 d . . .
H68A H 0.692100 0.567441 0.688360 0.047 Uiso 1 1 calc R U .
H68B H 0.654365 0.485936 0.679029 0.047 Uiso 1 1 calc R U .
H68C H 0.635476 0.525423 0.711711 0.047 Uiso 1 1 calc R U .
C53 C 0.6348(11) 0.5739(11) 0.6012(4) 0.027(4) Uani 1 1 d . . .
C11 C 0.4667(12) -0.1133(11) 0.7077(4) 0.029(4) Uani 1 1 d . . .
H11 H 0.489754 -0.157121 0.718488 0.034 Uiso 1 1 calc R U .
C28 C 0.3191(12) 0.2356(11) 0.5636(5) 0.033(5) Uani 1 1 d . . .
H28 H 0.275925 0.251215 0.546787 0.039 Uiso 1 1 calc R U .
C61 C 0.4371(11) 0.6673(11) 0.5614(4) 0.029(4) Uani 1 1 d . . .
H61A H 0.436749 0.659962 0.538076 0.044 Uiso 1 1 calc R U .
H61B H 0.426740 0.720290 0.565660 0.044 Uiso 1 1 calc R U .
H61C H 0.392266 0.636697 0.568761 0.044 Uiso 1 1 calc R U .
C10 C 0.4059(11) -0.0736(11) 0.7194(5) 0.030(4) Uani 1 1 d . . .
H10 H 0.387894 -0.087460 0.739377 0.036 Uiso 1 1 calc R U .
C27 C 0.3618(11) 0.2882(11) 0.5846(4) 0.026(4) Uani 1 1 d . . .
H27 H 0.347923 0.339848 0.582237 0.031 Uiso 1 1 calc R U .
C16 C 0.6837(11) 0.1765(11) 0.7549(4) 0.027(4) Uani 1 1 d . . .
H16 H 0.694809 0.203934 0.774537 0.033 Uiso 1 1 calc R U .
C31 C 0.5533(12) 0.2222(10) 0.6562(4) 0.025(4) Uani 1 1 d . . .
C60 C 0.5750(10) 0.7747(9) 0.6010(5) 0.021(4) Uani 1 1 d . . .
H60A H 0.611780 0.791749 0.620473 0.031 Uiso 1 1 calc R U .
H60B H 0.515739 0.787936 0.602658 0.031 Uiso 1 1 calc R U .
H60C H 0.592547 0.798861 0.581934 0.031 Uiso 1 1 calc R U .
C36 C 0.6261(12) 0.2549(12) 0.6488(5) 0.033(5) Uani 1 1 d . . .
H36 H 0.648368 0.241480 0.629601 0.040 Uiso 1 1 calc R U .
C63 C 0.6945(12) 0.5090(11) 0.6075(5) 0.032(4) Uani 1 1 d . . .
H63A H 0.737174 0.511029 0.592681 0.047 Uiso 1 1 calc R U .
H63B H 0.662351 0.462060 0.604218 0.047 Uiso 1 1 calc R U .
H63C H 0.723018 0.511323 0.629900 0.047 Uiso 1 1 calc R U .
C69 C 0.4656(14) 0.4696(12) 0.7378(5) 0.043(6) Uani 1 1 d . . .
H69 H 0.443666 0.423458 0.728789 0.052 Uiso 1 1 calc R U .
C23 C 0.7659(11) -0.1148(11) 0.7055(4) 0.030(4) Uani 1 1 d . . .
H23 H 0.787377 -0.134562 0.726188 0.037 Uiso 1 1 calc R U .
C59 C 0.7267(11) 0.6730(11) 0.6330(5) 0.029(4) Uani 1 1 d . . .
H59A H 0.710392 0.713924 0.646507 0.044 Uiso 1 1 calc R U .
H59B H 0.769173 0.691118 0.619838 0.044 Uiso 1 1 calc R U .
H59C H 0.750842 0.631739 0.646758 0.044 Uiso 1 1 calc R U .
F11 F 0.4394(13) 0.6674(14) 0.7302(6) 0.044(6) Uani 0.5 1 d . . P
C71 C 0.4645(13) 0.6013(13) 0.7384(5) 0.038(5) Uani 1 1 d . . .
C35 C 0.6677(14) 0.3087(10) 0.6700(6) 0.041(6) Uani 1 1 d . . .
H35 H 0.718222 0.331809 0.664944 0.049 Uiso 1 1 calc R U .
C33 C 0.5657(16) 0.2989(13) 0.7046(5) 0.045(6) Uani 1 1 d . . .
H33 H 0.543631 0.316106 0.723348 0.053 Uiso 1 1 calc R U .
C34 C 0.6375(16) 0.3272(12) 0.6966(5) 0.045(6) Uani 1 1 d . . .
H34 H 0.668260 0.362491 0.710733 0.054 Uiso 1 1 calc R U .
C39 C 0.4975(10) 0.2849(10) 0.5258(4) 0.020(3) Uani 1 1 d . . .
C62 C 0.5115(14) 0.5049(11) 0.5647(5) 0.035(5) Uani 1 1 d . . .
H62A H 0.490513 0.518504 0.542256 0.052 Uiso 1 1 calc R U .
H62B H 0.463740 0.488286 0.575506 0.052 Uiso 1 1 calc R U .
H62C H 0.553116 0.464154 0.564932 0.052 Uiso 1 1 calc R U .
C32 C 0.5223(15) 0.2419(11) 0.6845(5) 0.038(5) Uani 1 1 d . . .
H32 H 0.473193 0.218012 0.690460 0.046 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
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
C52 Co1 C49 69.7(7) . .
C52 Co1 C53 41.8(7) . .
C49 Co1 C53 40.2(7) . .
C52 Co1 C58 135.6(7) . .
C49 Co1 C58 111.2(7) . .
C53 Co1 C58 109.1(8) . .
C52 Co1 C54 175.5(7) . .
C49 Co1 C54 109.0(7) . .
C53 Co1 C54 134.6(7) . .
C58 Co1 C54 40.4(7) . .
C52 Co1 C57 109.9(7) . .
C49 Co1 C57 142.7(7) . .
C53 Co1 C57 114.0(7) . .
C58 Co1 C57 41.8(7) . .
C54 Co1 C57 68.3(7) . .
C52 Co1 C55 142.4(7) . .
C49 Co1 C55 136.2(7) . .
C53 Co1 C55 175.5(7) . .
C58 Co1 C55 68.7(7) . .
C54 Co1 C55 41.3(7) . .
C57 Co1 C55 67.3(7) . .
C52 Co1 C50 69.4(7) . .
C49 Co1 C50 41.1(7) . .
C53 Co1 C50 68.3(7) . .
C58 Co1 C50 141.4(7) . .
C54 Co1 C50 112.7(7) . .
C57 Co1 C50 176.0(7) . .
C55 Co1 C50 110.7(6) . .
C52 Co1 C51 40.6(7) . .
C49 Co1 C51 69.3(7) . .
C53 Co1 C51 68.6(7) . .
C58 Co1 C51 176.1(7) . .
C54 Co1 C51 143.5(6) . .
C57 Co1 C51 135.7(7) . .
C55 Co1 C51 113.8(6) . .
C50 Co1 C51 41.4(7) . .
C52 Co1 C56 111.4(7) . .
C49 Co1 C56 177.1(7) . .
C53 Co1 C56 142.3(8) . .
C58 Co1 C56 70.0(7) . .
C54 Co1 C56 70.2(7) . .
C57 Co1 C56 39.8(7) . .
C55 Co1 C56 41.4(7) . .
C50 Co1 C56 136.4(7) . .
C51 Co1 C56 109.6(7) . .
N1 V1 N3 105.2(6) . .
N1 V1 N4 116.2(6) . .
N3 V1 N4 110.2(6) . .
N1 V1 N2 113.5(6) . .
N3 V1 N2 110.2(6) . .
N4 V1 N2 101.6(6) . .
O1 P1 N1 122.9(7) . .
O1 P1 C37 110.2(7) . .
N1 P1 C37 106.6(7) . .
O1 P1 C43 106.6(7) . .
N1 P1 C43 108.6(8) . .
C37 P1 C43 99.4(7) . .
C7 N4 C1 113.3(15) . .
C7 N4 V1 116.5(11) . .
C1 N4 V1 130.2(12) . .
C19 N2 C13 115.1(13) . .
C19 N2 V1 119.6(10) . .
C13 N2 V1 125.2(11) . .
P1 N1 V1 145.3(10) . .
C25 N3 C31 112.6(14) . .
C25 N3 V1 122.5(11) . .
C31 N3 V1 120.3(11) . .
C56 C66 H66A 109.5 . .
C56 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C56 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C39 C40 C41 119.4(16) . .
C39 C40 F3 120.0(17) . .
C41 C40 F3 120.5(16) . .
C20 C19 N2 121.6(15) . .
C20 C19 C24 117.6(15) . .
N2 C19 C24 120.8(14) . .
C27 C26 C25 122.8(19) . .
C27 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
C42 C37 C38 117.6(15) . .
C42 C37 P1 119.8(13) . .
C38 C37 P1 122.7(12) . .
C26 C25 N3 125.8(16) . .
C26 C25 C30 115.5(16) . .
N3 C25 C30 118.6(15) . .
C19 C20 C21 119.8(17) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C53 C49 C50 108.5(16) . .
C53 C49 C59 126.6(16) . .
C50 C49 C59 125.0(16) . .
C53 C49 Co1 70.2(11) . .
C50 C49 Co1 70.5(10) . .
C59 C49 Co1 125.4(13) . .
C40 C41 F4 119.7(15) . .
C40 C41 C42 121.6(16) . .
F4 C41 C42 118.7(15) . .
F1 C38 C39 117.7(15) . .
F1 C38 C37 122.3(15) . .
C39 C38 C37 120.1(15) . .
C47 C46 F8 120.4(17) . .
C47 C46 C45 120.7(16) . .
F8 C46 C45 118.8(16) . .
C17 C18 C13 121.8(17) . .
C17 C18 H18 119.1 . .
C13 C18 H18 119.1 . .
F10 C48 C43 123.0(15) . .
F10 C48 C47 114.2(14) . .
C43 C48 C47 122.8(16) . .
C54 C55 C56 109.2(14) . .
C54 C55 C65 124.8(14) . .
C56 C55 C65 126.0(14) . .
C54 C55 Co1 69.0(10) . .
C56 C55 Co1 70.1(10) . .
C65 C55 Co1 129.6(11) . .
C11 C12 C7 123.3(17) . .
C11 C12 H12 118.4 . .
C7 C12 H12 118.4 . .
C10 C9 C8 122.2(17) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C1 C6 C5 123.7(16) . .
C1 C6 H6 118.2 . .
C5 C6 H6 118.2 . .
C56 C57 C58 111.1(17) . .
C56 C57 C67 124.5(18) . .
C58 C57 C67 124.4(16) . .
C56 C57 Co1 71.0(10) . .
C58 C57 Co1 68.7(10) . .
C67 C57 Co1 126.5(13) . .
C66 C56 C57 129.2(18) . .
C66 C56 C55 125.2(15) . .
C57 C56 C55 105.0(16) . .
C66 C56 Co1 132.8(13) . .
C57 C56 Co1 69.1(10) . .
C55 C56 Co1 68.5(10) . .
C58 C54 C55 108.0(14) . .
C58 C54 C64 127.7(15) . .
C55 C54 C64 124.2(15) . .
C58 C54 Co1 69.6(10) . .
C55 C54 Co1 69.7(9) . .
C64 C54 Co1 128.9(12) . .
C29 C30 C25 121.6(16) . .
C29 C30 H30 119.2 . .
C25 C30 H30 119.2 . .
C49 C50 C51 107.5(15) . .
C49 C50 C60 127.2(16) . .
C51 C50 C60 125.2(15) . .
C49 C50 Co1 68.4(10) . .
C51 C50 Co1 70.0(10) . .
C60 C50 Co1 129.4(12) . .
C54 C58 C57 106.7(15) . .
C54 C58 C68 127.1(16) . .
C57 C58 C68 126.0(16) . .
C54 C58 Co1 70.1(10) . .
C57 C58 Co1 69.6(9) . .
C68 C58 Co1 130.0(13) . .
F6 C44 C45 116.7(16) . .
F6 C44 C43 121.2(16) . .
C45 C44 C43 122.1(18) . .
C7 C8 C9 118.8(16) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C13 C14 C15 121.2(17) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C54 C64 H64A 109.5 . .
C54 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C54 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C44 C43 C48 116.6(16) . .
C44 C43 P1 117.7(13) . .
C48 C43 P1 125.6(13) . .
C8 C7 C12 116.7(16) . .
C8 C7 N4 121.1(16) . .
C12 C7 N4 122.2(16) . .
C14 C15 C16 119.6(18) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C3 C4 C5 118.4(16) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
F5 C42 C37 122.0(15) . .
F5 C42 C41 118.0(14) . .
C37 C42 C41 120.0(16) . .
C14 C13 C18 119.3(16) . .
C14 C13 N2 120.4(14) . .
C18 C13 N2 120.3(15) . .
C18 C17 C16 118.7(18) . .
C18 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
C6 C1 C2 117.7(16) . .
C6 C1 N4 122.4(16) . .
C2 C1 N4 119.8(17) . .
F7 C45 C44 121.2(17) . .
F7 C45 C46 118.6(15) . .
C44 C45 C46 120.2(17) . .
C52 C51 C50 107.4(14) . .
C52 C51 C61 125.6(15) . .
C50 C51 C61 126.9(15) . .
C52 C51 Co1 67.8(9) . .
C50 C51 Co1 68.6(9) . .
C61 C51 Co1 125.2(12) . .
C4 C3 C2 122.4(17) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C57 C67 H67A 109.5 . .
C57 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C57 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C51 C52 C53 107.6(15) . .
C51 C52 C62 124.9(16) . .
C53 C52 C62 127.1(17) . .
C51 C52 Co1 71.7(10) . .
C53 C52 Co1 69.5(10) . .
C62 C52 Co1 129.6(13) . .
C3 C2 C1 119.6(17) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C23 C24 C19 121.1(17) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
C22 C21 C20 121.5(17) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C30 C29 C28 120.9(17) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C6 C5 C4 118.2(17) . .
C6 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
F9 C47 C46 122.1(16) . .
F9 C47 C48 120.3(16) . .
C46 C47 C48 117.5(17) . .
C23 C22 C21 119.6(18) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C55 C65 H65A 109.5 . .
C55 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C55 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C69 C70 C71 120(2) . .
C69 C70 H70 119.9 . .
C71 C70 H70 119.9 . .
C58 C68 H68A 109.5 . .
C58 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C58 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C49 C53 C52 108.9(16) . .
C49 C53 C63 125.8(16) . .
C52 C53 C63 125.2(17) . .
C49 C53 Co1 69.6(11) . .
C52 C53 Co1 68.6(10) . .
C63 C53 Co1 129.9(14) . .
C12 C11 C10 118.9(18) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C29 C28 C27 119.4(18) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C51 C61 H61A 109.5 . .
C51 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C51 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C9 C10 C11 119.9(19) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C26 C27 C28 119.7(18) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C15 C16 C17 119.4(17) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C36 C31 C32 119.7(18) . .
C36 C31 N3 122.5(16) . .
C32 C31 N3 117.7(17) . .
C50 C60 H60A 109.5 . .
C50 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C50 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C31 C36 C35 119(2) . .
C31 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C53 C63 H63A 109.5 . .
C53 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C53 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C70 C69 C69 120.2(14) . 2_656
C70 C69 H69 119.9 . .
C69 C69 H69 119.9 2_656 .
C22 C23 C24 120.3(18) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C49 C59 H59A 109.5 . .
C49 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C49 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
F11 C71 C71 112.5(15) . 2_656
F11 C71 C70 128(2) . .
C71 C71 C70 119.5(12) 2_656 .
C34 C35 C36 121(2) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C34 C33 C32 119(2) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C35 C34 C33 123(2) . .
C35 C34 H34 118.5 . .
C33 C34 H34 118.5 . .
C40 C39 F2 120.2(15) . .
C40 C39 C38 121.3(17) . .
F2 C39 C38 118.3(15) . .
C52 C62 H62A 109.5 . .
C52 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C52 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C31 C32 C33 119(2) . .
C31 C32 H32 120.6 . .
C33 C32 H32 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C52 1.996(18) .
Co1 C49 2.000(17) .
Co1 C53 2.008(19) .
Co1 C58 2.008(16) .
Co1 C54 2.014(16) .
Co1 C57 2.020(18) .
Co1 C55 2.023(17) .
Co1 C50 2.028(19) .
Co1 C51 2.047(14) .
Co1 C56 2.044(17) .
V1 N1 1.764(14) .
V1 N3 1.895(14) .
V1 N4 1.918(15) .
V1 N2 1.925(13) .
P1 O1 1.455(12) .
P1 N1 1.551(14) .
P1 C37 1.816(16) .
P1 C43 1.841(18) .
F1 C38 1.320(18) .
F6 C44 1.32(2) .
F10 C48 1.331(18) .
F5 C42 1.302(19) .
F3 C40 1.344(19) .
F2 C39 1.36(2) .
F4 C41 1.346(19) .
F9 C47 1.30(2) .
F7 C45 1.35(2) .
F8 C46 1.342(19) .
N4 C7 1.39(2) .
N4 C1 1.41(2) .
N2 C19 1.40(2) .
N2 C13 1.41(2) .
N3 C25 1.40(2) .
N3 C31 1.45(2) .
C66 C56 1.38(2) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C40 C39 1.33(2) .
C40 C41 1.34(3) .
C19 C20 1.37(2) .
C19 C24 1.41(2) .
C26 C27 1.35(2) .
C26 C25 1.39(2) .
C26 H26 0.9500 .
C37 C42 1.37(2) .
C37 C38 1.40(2) .
C25 C30 1.43(2) .
C20 C21 1.39(2) .
C20 H20 0.9500 .
C49 C53 1.38(3) .
C49 C50 1.41(2) .
C49 C59 1.47(3) .
C41 C42 1.38(2) .
C38 C39 1.38(2) .
C46 C47 1.33(3) .
C46 C45 1.39(3) .
C18 C17 1.34(2) .
C18 C13 1.39(2) .
C18 H18 0.9500 .
C48 C43 1.37(2) .
C48 C47 1.43(2) .
C55 C54 1.42(2) .
C55 C56 1.44(2) .
C55 C65 1.50(2) .
C12 C11 1.33(2) .
C12 C7 1.39(2) .
C12 H12 0.9500 .
C9 C10 1.34(3) .
C9 C8 1.38(2) .
C9 H9 0.9500 .
C6 C1 1.36(2) .
C6 C5 1.38(2) .
C6 H6 0.9500 .
C57 C56 1.38(2) .
C57 C58 1.44(3) .
C57 C67 1.49(3) .
C54 C58 1.39(2) .
C54 C64 1.48(2) .
C30 C29 1.34(3) .
C30 H30 0.9500 .
C50 C51 1.44(2) .
C50 C60 1.48(2) .
C58 C68 1.50(2) .
C44 C45 1.36(2) .
C44 C43 1.37(2) .
C8 C7 1.36(2) .
C8 H8 0.9500 .
C14 C13 1.36(2) .
C14 C15 1.36(3) .
C14 H14 0.9500 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C15 C16 1.39(3) .
C15 H15 0.9500 .
C4 C3 1.37(3) .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C17 C16 1.42(3) .
C17 H17 0.9500 .
C1 C2 1.39(2) .
C51 C52 1.40(2) .
C51 C61 1.49(2) .
C3 C2 1.37(2) .
C3 H3 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C52 C53 1.43(2) .
C52 C62 1.49(2) .
C2 H2 0.9500 .
C24 C23 1.37(2) .
C24 H24 0.9500 .
C21 C22 1.36(2) .
C21 H21 0.9500 .
C29 C28 1.37(3) .
C29 H29 0.9500 .
C5 H5 0.9500 .
C22 C23 1.35(3) .
C22 H22 0.9500 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C70 C69 1.34(3) .
C70 C71 1.38(3) .
C70 H70 0.9500 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C53 C63 1.50(3) .
C11 C10 1.34(3) .
C11 H11 0.9500 .
C28 C27 1.39(3) .
C28 H28 0.9500 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C10 H10 0.9500 .
C27 H27 0.9500 .
C16 H16 0.9500 .
C31 C36 1.37(3) .
C31 C32 1.39(3) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C36 C35 1.40(3) .
C36 H36 0.9500 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C69 C69 1.39(4) 2_656
C69 H69 0.9500 .
C23 H23 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
F11 C71 1.28(3) .
C71 C71 1.38(4) 2_656
C35 C34 1.31(3) .
C35 H35 0.9500 .
C33 C34 1.33(3) .
C33 C32 1.43(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C32 H32 0.9500 .
