#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:26:09 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349443.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_4349443
loop_
_publ_author_name
'Aroua, Safwan'
'Todorova, Tanya K.'
'Hommes, Paul'
'Chamoreau, Lise-Marie'
'Reissig, Hans-Ulrich'
'Mougel, Victor'
'Fontecave, Marc'
_publ_section_title
;
 Synthesis, Characterization, and DFT Analysis of Bis-Terpyridyl-Based
 Molecular Cobalt Complexes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5930
_journal_page_last               5940
_journal_paper_doi               10.1021/acs.inorgchem.7b00595
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'C46 H30 Co N6, 1.5(F6 P), F2.72 P0.5, 0.28(F), 1.63(C3 H6 O)'
_chemical_formula_sum            'C50.88 H39.75 Co F12 N6 O1.62 P2'
_chemical_formula_weight         1110.00
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-09-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.3611(5)
_cell_length_b                   26.3611(5)
_cell_length_c                   29.3615(9)
_cell_measurement_reflns_used    11957
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6622
_cell_measurement_theta_min      2.9765
_cell_volume                     20403.5(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00  -48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467 -179.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   20.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  -99.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154  179.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154   19.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega  -50.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154  -38.0000  150.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0190315000
_diffrn_orient_matrix_UB_12      0.0154923000
_diffrn_orient_matrix_UB_13      0.0099541000
_diffrn_orient_matrix_UB_21      0.0070372000
_diffrn_orient_matrix_UB_22      -0.0088467000
_diffrn_orient_matrix_UB_23      0.0219311000
_diffrn_orient_matrix_UB_31      0.0176718000
_diffrn_orient_matrix_UB_32      0.0201300000
_diffrn_orient_matrix_UB_33      0.0019801000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            103800
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.982
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             9040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         9876
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0879
_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)+(0.0530P)²+150.4884P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8930
_reflns_number_total             9876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            crystal_structures1.cif
_cod_data_source_block           C3
_cod_original_cell_volume        20403.5(10)
_cod_database_code               4349443
_shelxl_version_number           2012-9
_chemical_oxdiff_formula         'Co1 C50 N6 P2 F12 H50'
_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.
;
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9917(4) 0.0083(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F23-F33
 2.16 with sigma of 0.01
 F15-F18
 2.16 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F23) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F18)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F29) = Uanis(F31) = Uanis(F27) = Uanis(F30) = Uanis(F32) = Uanis(F28) =
Uanis(P5)
Uanis(F14) = Uanis(F24) = Uanis(F22) = Uanis(F21) = Uanis(F20) = Uanis(F19) =
Uanis(F17) = Uanis(F16)
Uanis(O3) = Uanis(C54) = Uanis(C55) = Uanis(C53)
Uanis(F23) = Uanis(F15) = Uanis(F33) = Uanis(F18)
5. Others
 1*[Sof(F14)+Sof(F17)+Sof(F20)+Sof(F11)+Sof(F10)+Sof(F22)]+1*[Sof(F21)+
 Sof(F24)+Sof(F16)+Sof(F19)]+1*[Sof(F23)+Sof(F15)+Sof(F18)+Sof(F33)]=1 with esd
 of 0.0001
 Sof(F10)=1-FVAR(1)
 Sof(F14)=Sof(F17)=Sof(F20)=Sof(F22)=0.5*FVAR(2)
 Sof(F11)=FVAR(1)
 Sof(F21)=Sof(F24)=Sof(F16)=Sof(F19)=0.5*FVAR(3)
 Sof(F23)=Sof(F15)=Sof(F18)=Sof(F33)=0.5*FVAR(4)
 Fixed Sof: P5(0.125) F30(0.125) F27(0.125) F28(0.125) F31(0.125) F32(0.125)
 F29(0.125) H52A(0.5) H52B(0.5) H52C(0.5) H50A(0.5) H50B(0.5) H50C(0.5)
 O3(0.125) C54(0.125) C55(0.125) H55A(0.125) H55B(0.125) H55C(0.125) C53(0.125)
 H53A(0.125) H53B(0.125) H53C(0.125)
6.a Free rotating group:
 P5(F30,F27,F28,F31,F32,F29), O3(C54,C55,C53)
6.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C34(H34), C23(H23), C22(H22), C11(H11), C13(H13), C24(H24),
 C40(H40), C4(H4), C5(H5), C45(H45), C29(H29), C17(H17), C27(H27), C6(H6),
 C12(H12), C28(H28), C43(H43), C20(H20), C42(H42), C41(H41), C35(H35), C1(H1),
 C25(H25), C7(H7), C46(H46), C2(H2), C30(H30), C19(H19), C18(H18)
6.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C50(H50A,H50B,H50C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C55(H55A,H55B,H55C), C53(H53A,H53B,H53C)
;
_olex2_date_sample_data_collection 2016-08-03
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 0.75830(2) 0.47750(2) 0.78639(2) 0.01713(16) Uani 1 1 d . . . . .
N4 N 0.69072(13) 0.43447(13) 0.80158(12) 0.0185(8) Uani 1 1 d . . . . .
N1 N 0.72606(14) 0.54928(13) 0.80744(12) 0.0199(8) Uani 1 1 d . . . . .
N2 N 0.73444(13) 0.50980(13) 0.72613(11) 0.0162(7) Uani 1 1 d . . . . .
N3 N 0.78404(13) 0.42570(13) 0.73448(12) 0.0181(8) Uani 1 1 d . . . . .
N26 N 0.77001(13) 0.45193(13) 0.85229(12) 0.0158(7) Uani 1 1 d . . . . .
N6 N 0.83578(13) 0.49471(13) 0.80050(12) 0.0173(8) Uani 1 1 d . . . . .
C38 C 0.85059(16) 0.49001(16) 0.84364(14) 0.0171(9) Uani 1 1 d . . . . .
C37 C 0.81627(15) 0.45618(15) 0.87037(14) 0.0169(9) Uani 1 1 d . . . . .
C31 C 0.63788(16) 0.41054(15) 0.86531(15) 0.0179(9) Uani 1 1 d . . . . .
C15 C 0.77003(16) 0.43712(16) 0.69212(15) 0.0185(9) Uani 1 1 d . . . . .
C10 C 0.70411(16) 0.55042(16) 0.72977(15) 0.0189(9) Uani 1 1 d . . . . .
C9 C 0.71175(16) 0.57855(16) 0.77278(15) 0.0186(9) Uani 1 1 d . . . . .
C32 C 0.68591(16) 0.42125(15) 0.84551(15) 0.0169(9) Uani 1 1 d . . . . .
C26 C 0.59488(16) 0.41090(16) 0.83559(16) 0.0206(9) Uani 1 1 d . . . . .
C36 C 0.83000(17) 0.42740(16) 0.90814(15) 0.0204(9) Uani 1 1 d . . . . .
H36 H 0.8621 0.4305 0.9210 0.024 Uiso 1 1 calc R . . . .
C14 C 0.73164(16) 0.47854(16) 0.69024(14) 0.0187(9) Uani 1 1 d . . . . .
C21 C 0.82785(17) 0.37410(17) 0.66135(17) 0.0250(10) Uani 1 1 d . . . . .
C34 C 0.74683(16) 0.39065(16) 0.90785(15) 0.0204(9) Uani 1 1 d . . . . .
H34 H 0.7230 0.3685 0.9200 0.024 Uiso 1 1 calc R . . . .
C23 C 0.81893(17) 0.38841(16) 0.74142(16) 0.0229(10) Uani 1 1 d . . . . .
H23 H 0.8287 0.3809 0.7711 0.027 Uiso 1 1 calc R . . . .
C16 C 0.79241(18) 0.41349(17) 0.65337(16) 0.0238(10) Uani 1 1 d . . . . .
C44 C 0.92609(17) 0.54037(17) 0.82834(17) 0.0244(10) Uani 1 1 d . . . . .
C22 C 0.83982(17) 0.36189(17) 0.70671(18) 0.0277(11) Uani 1 1 d . . . . .
H22 H 0.8622 0.3355 0.7129 0.033 Uiso 1 1 calc R . . . .
C11 C 0.66668(18) 0.55968(18) 0.69739(16) 0.0258(10) Uani 1 1 d . . . . .
H11 H 0.6459 0.5881 0.6995 0.031 Uiso 1 1 calc R . . . .
C13 C 0.69374(18) 0.48452(18) 0.65769(16) 0.0256(10) Uani 1 1 d . . . . .
H13 H 0.6903 0.4617 0.6337 0.031 Uiso 1 1 calc R . . . .
C24 C 0.64932(17) 0.43386(17) 0.77413(16) 0.0235(10) Uani 1 1 d . . . . .
H24 H 0.6533 0.4420 0.7435 0.028 Uiso 1 1 calc R . . . .
C3 C 0.71060(16) 0.65269(17) 0.82214(16) 0.0223(10) Uani 1 1 d . . . . .
C40 C 0.90775(18) 0.5189(2) 0.90722(17) 0.0312(11) Uani 1 1 d . . . . .
H40 H 0.8873 0.5036 0.9291 0.037 Uiso 1 1 calc R . . . .
C4 C 0.70532(17) 0.70557(18) 0.82854(18) 0.0286(11) Uani 1 1 d . . . . .
H4 H 0.7080 0.7193 0.8576 0.034 Uiso 1 1 calc R . . . .
C5 C 0.69634(18) 0.73646(18) 0.79249(19) 0.0326(12) Uani 1 1 d . . . . .
H5 H 0.6927 0.7712 0.7970 0.039 Uiso 1 1 calc R . . . .
C45 C 0.91039(17) 0.54130(17) 0.78271(16) 0.0249(10) Uani 1 1 d . . . . .
H45 H 0.9308 0.5566 0.7608 0.030 Uiso 1 1 calc R . . . .
C29 C 0.58142(18) 0.3961(2) 0.92864(18) 0.0322(12) Uani 1 1 d . . . . .
H29 H 0.5764 0.3915 0.9597 0.039 Uiso 1 1 calc R . . . .
C17 C 0.7831(2) 0.4289(2) 0.60807(18) 0.0344(12) Uani 1 1 d . . . . .
H17 H 0.7617 0.4561 0.6023 0.041 Uiso 1 1 calc R . . . .
C27 C 0.54581(18) 0.40207(18) 0.85430(18) 0.0303(11) Uani 1 1 d . . . . .
H27 H 0.5178 0.4008 0.8351 0.036 Uiso 1 1 calc R . . . .
C6 C 0.69249(19) 0.71623(18) 0.74838(19) 0.0324(12) Uani 1 1 d . . . . .
H6 H 0.6865 0.7379 0.7240 0.039 Uiso 1 1 calc R . . . .
C12 C 0.66117(19) 0.52559(19) 0.66212(16) 0.0290(11) Uani 1 1 d . . . . .
H12 H 0.6353 0.5302 0.6410 0.035 Uiso 1 1 calc R . . . .
C28 C 0.53952(18) 0.3956(2) 0.89949(19) 0.0360(13) Uani 1 1 d . . . . .
H28 H 0.5071 0.3908 0.9113 0.043 Uiso 1 1 calc R . . . .
C43 C 0.96968(19) 0.56606(19) 0.84362(19) 0.0341(12) Uani 1 1 d . . . . .
H43 H 0.9907 0.5820 0.8226 0.041 Uiso 1 1 calc R . . . .
C20 C 0.8508(2) 0.34952(19) 0.6238(2) 0.0379(13) Uani 1 1 d . . . . .
H20 H 0.8741 0.3235 0.6287 0.046 Uiso 1 1 calc R . . . .
C42 C 0.9816(2) 0.5680(2) 0.8886(2) 0.0418(14) Uani 1 1 d . . . . .
H42 H 1.0108 0.5846 0.8981 0.050 Uiso 1 1 calc R . . . .
C41 C 0.9496(2) 0.5449(2) 0.92049(19) 0.0394(13) Uani 1 1 d . . . . .
H41 H 0.9572 0.5475 0.9513 0.047 Uiso 1 1 calc R . . . .
C39 C 0.89488(16) 0.51468(16) 0.86068(16) 0.0207(9) Uani 1 1 d . . . . .
C35 C 0.79492(17) 0.39408(17) 0.92619(15) 0.0216(10) Uani 1 1 d . . . . .
H35 H 0.8038 0.3738 0.9509 0.026 Uiso 1 1 calc R . . . .
C33 C 0.73495(15) 0.42125(15) 0.87074(14) 0.0166(9) Uani 1 1 d . . . . .
C8 C 0.70558(16) 0.63235(17) 0.77744(15) 0.0209(9) Uani 1 1 d . . . . .
C1 C 0.73011(17) 0.56946(17) 0.84963(15) 0.0230(10) Uani 1 1 d . . . . .
H1 H 0.7395 0.5485 0.8737 0.028 Uiso 1 1 calc R . . . .
C25 C 0.60242(17) 0.42186(17) 0.78942(16) 0.0243(10) Uani 1 1 d . . . . .
H25 H 0.5752 0.4209 0.7693 0.029 Uiso 1 1 calc R . . . .
C7 C 0.69737(17) 0.66560(17) 0.74064(17) 0.0250(10) Uani 1 1 d . . . . .
H7 H 0.6953 0.6530 0.7111 0.030 Uiso 1 1 calc R . . . .
C46 C 0.86550(17) 0.51998(17) 0.77044(16) 0.0229(10) Uani 1 1 d . . . . .
H46 H 0.8548 0.5228 0.7404 0.027 Uiso 1 1 calc R . . . .
C2 C 0.72090(17) 0.61930(18) 0.85812(16) 0.0255(10) Uani 1 1 d . . . . .
H2 H 0.7214 0.6313 0.8879 0.031 Uiso 1 1 calc R . . . .
C30 C 0.62920(17) 0.40310(17) 0.91268(16) 0.0232(10) Uani 1 1 d . . . . .
H30 H 0.6564 0.4030 0.9328 0.028 Uiso 1 1 calc R . . . .
C19 C 0.8391(2) 0.3638(2) 0.5807(2) 0.0452(15) Uani 1 1 d . . . . .
H19 H 0.8535 0.3467 0.5562 0.054 Uiso 1 1 calc R . . . .
C18 C 0.8056(2) 0.4039(2) 0.57265(18) 0.0432(14) Uani 1 1 d . . . . .
H18 H 0.7985 0.4136 0.5429 0.052 Uiso 1 1 calc R . . . .
P5 P 0.6791(5) 0.4860(5) 0.5007(5) 0.092(4) Uani 0.125 1 d . . . A -2
F30 F 0.7010(8) 0.5095(8) 0.5480(6) 0.092(4) Uani 0.125 1 d G . . A -2
F27 F 0.6515(9) 0.5397(6) 0.4895(8) 0.092(4) Uani 0.125 1 d G . . A -2
F28 F 0.6285(7) 0.4668(9) 0.5273(7) 0.092(4) Uani 0.125 1 d G . . A -2
F31 F 0.6572(8) 0.4624(8) 0.4534(6) 0.092(4) Uani 0.125 1 d G . . A -2
F32 F 0.7068(9) 0.4322(6) 0.5119(8) 0.092(4) Uani 0.125 1 d G . . A -2
F29 F 0.7298(7) 0.5052(9) 0.4741(7) 0.092(4) Uani 0.125 1 d G . . A -2
P3 P 0.72069(7) 0.69830(7) 1.0000 0.0300(4) Uani 1 2 d S T P . .
F25 F 0.71998(16) 0.6983(2) 0.94616(12) 0.0788(14) Uani 1 1 d . . . . .
F14 F 0.7181(5) 0.7567(6) 1.0000 0.0593(13) Uani 0.435(3) 2 d S T P B 1
F17 F 0.7783(6) 0.6999(6) 1.0000 0.0593(13) Uani 0.435(3) 2 d S T P B 1
F20 F 0.7165(6) 0.6382(5) 1.0000 0.0593(13) Uani 0.435(3) 2 d S T P B 1
F21 F 0.6668(6) 0.6773(6) 1.0000 0.0593(13) Uani 0.440(3) 2 d S T P B 2
F24 F 0.6966(5) 0.7525(6) 1.0000 0.0593(13) Uani 0.440(3) 2 d S T P B 2
F16 F 0.7788(6) 0.7233(5) 1.0000 0.0593(13) Uani 0.440(3) 2 d S T P B 2
F19 F 0.7487(5) 0.6446(5) 1.0000 0.0593(13) Uani 0.440(3) 2 d S T P B 2
F23 F 0.6637(14) 0.7273(14) 1.0000 0.040(5) Uani 0.125(3) 2 d DS TU P C 3
F15 F 0.7549(14) 0.7510(12) 1.0000 0.040(5) Uani 0.125(3) 2 d DS TU P B 3
F18 F 0.7754(14) 0.6719(13) 1.0000 0.040(5) Uani 0.125(3) 2 d DS TU P B 3
F33 F 0.6836(15) 0.6481(13) 1.0000 0.040(5) Uani 0.125(3) 2 d DS TU P B 3
O2 O 0.8926(2) 0.6086(2) 0.5000 0.0475(14) Uani 1 2 d S T P . .
C51 C 0.8538(3) 0.5845(3) 0.5000 0.0338(17) Uani 1 2 d S T P . .
C52 C 0.8039(3) 0.6097(4) 0.5000 0.052(2) Uani 1 2 d S T P . .
H52A H 0.8076 0.6439 0.5109 0.078 Uiso 0.5 1 calc GR . . D -1
H52B H 0.7811 0.5915 0.5195 0.078 Uiso 0.5 1 calc GR . . D -1
H52C H 0.7905 0.6103 0.4696 0.078 Uiso 0.5 1 calc GR . . D -1
C50 C 0.8546(4) 0.5274(3) 0.5000 0.058(3) Uani 1 2 d S T P . .
H50A H 0.8446 0.5151 0.5294 0.087 Uiso 0.5 1 calc GR . . E -1
H50B H 0.8883 0.5157 0.4932 0.087 Uiso 0.5 1 calc GR . . E -1
H50C H 0.8315 0.5149 0.4773 0.087 Uiso 0.5 1 calc GR . . E -1
O1 O 0.6647(2) 0.36522(19) 0.6358(2) 0.0805(17) Uani 1 1 d . . . . .
C48 C 0.6713(3) 0.3347(3) 0.6067(3) 0.0596(18) Uani 1 1 d . . . . .
C47 C 0.7099(3) 0.2950(3) 0.6101(3) 0.079(2) Uani 1 1 d . . . . .
H47A H 0.7291 0.2996 0.6377 0.119 Uiso 1 1 calc GR . . . .
H47B H 0.7323 0.2970 0.5844 0.119 Uiso 1 1 calc GR . . . .
H47C H 0.6938 0.2624 0.6106 0.119 Uiso 1 1 calc GR . . . .
C49 C 0.6387(7) 0.3320(6) 0.5670(5) 0.208(9) Uani 1 1 d . . . . .
H49A H 0.6159 0.3604 0.5669 0.312 Uiso 1 1 calc GR . . . .
H49B H 0.6195 0.3010 0.5679 0.312 Uiso 1 1 calc GR . . . .
H49C H 0.6591 0.3327 0.5399 0.312 Uiso 1 1 calc GR . . . .
P1 P 0.82506(5) 0.59493(5) 0.65433(4) 0.0250(3) Uani 1 1 d . . . . .
F1 F 0.82375(11) 0.53485(10) 0.66125(10) 0.0342(7) Uani 1 1 d . . . . .
F4 F 0.82724(13) 0.65519(11) 0.64821(12) 0.0467(8) Uani 1 1 d . . . . .
F3 F 0.84466(13) 0.58718(12) 0.60343(10) 0.0415(8) Uani 1 1 d . . . . .
F2 F 0.76780(12) 0.59413(14) 0.63749(12) 0.0509(9) Uani 1 1 d . . . . .
F5 F 0.88263(11) 0.59548(11) 0.67183(10) 0.0363(7) Uani 1 1 d . . . . .
F6 F 0.80606(11) 0.60254(11) 0.70588(10) 0.0377(7) Uani 1 1 d . . . . .
P4 P 0.5000 0.5000 0.7016(2) 0.0830(15) Uani 1 4 d S T P . .
F12 F 0.5000 0.5000 0.6489(6) 0.223(9) Uani 1 4 d S T P B .
F9 F 0.5000 0.5000 0.7572(5) 0.110(4) Uani 1 4 d S T P B .
F11 F 0.4498(4) 0.5339(4) 0.6919(4) 0.068(3) Uani 0.435(3) 1 d . . . B 1
F10 F 0.4405(3) 0.4991(4) 0.7125(4) 0.098(3) Uani 0.565(3) 1 d . . . B 2
P2 P 0.5000 0.5000 1.0000 0.0221(7) Uani 1 8 d S T P . .
F8 F 0.50639(15) 0.56081(14) 1.0000 0.0331(9) Uani 1 2 d S T P . .
F7 F 0.5000 0.5000 0.94566(18) 0.0316(13) Uani 1 4 d S T P . .
F22 F 0.6570(5) 0.6981(6) 1.0000 0.0593(13) Uani 0.435(3) 2 d S T P B 1
O3 O 0.6656(10) 0.5159(10) 0.4658(9) 0.044(5) Uani 0.125 1 d . U . F -1
C54 C 0.6744(8) 0.4824(8) 0.4927(7) 0.044(5) Uani 0.125 1 d G U . F -1
C55 C 0.7271(9) 0.4732(14) 0.5110(12) 0.044(5) Uani 0.125 1 d G U . F -1
H55A H 0.7414 0.4439 0.4965 0.066 Uiso 0.125 1 calc GR . . F -1
H55B H 0.7254 0.4677 0.5433 0.066 Uiso 0.125 1 calc GR . . F -1
H55C H 0.7480 0.5023 0.5049 0.066 Uiso 0.125 1 calc GR . . F -1
C53 C 0.6333(11) 0.4475(12) 0.5099(13) 0.044(5) Uani 0.125 1 d G U . F -1
H53A H 0.6210 0.4596 0.5387 0.066 Uiso 0.125 1 calc GR . . F -1
H53B H 0.6469 0.4139 0.5136 0.066 Uiso 0.125 1 calc GR . . F -1
H53C H 0.6059 0.4466 0.4884 0.066 Uiso 0.125 1 calc GR . . F -1
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
N4 Co1 N1 94.38(13) . .
N2 Co1 N4 98.21(14) . .
N2 Co1 N1 76.37(14) . .
N2 Co1 N3 75.57(13) . .
N2 Co1 N26 168.85(14) . .
N2 Co1 N6 111.77(14) . .
N3 Co1 N4 94.19(13) . .
N3 Co1 N1 151.55(14) . .
N26 Co1 N4 76.05(14) . .
N26 Co1 N1 94.37(14) . .
N26 Co1 N3 114.03(14) . .
N26 Co1 N6 75.23(14) . .
N6 Co1 N4 149.53(14) . .
N6 Co1 N1 97.74(13) . .
N6 Co1 N3 88.31(13) . .
C32 N4 Co1 114.4(3) . .
C32 N4 C24 119.5(4) . .
C24 N4 Co1 123.2(3) . .
C9 N1 Co1 113.5(3) . .
C9 N1 C1 119.6(4) . .
C1 N1 Co1 125.1(3) . .
C10 N2 Co1 116.3(3) . .
C14 N2 Co1 116.0(3) . .
C14 N2 C10 121.4(4) . .
C15 N3 Co1 115.4(3) . .
C15 N3 C23 119.4(4) . .
C23 N3 Co1 124.3(3) . .
C37 N26 Co1 118.7(3) . .
C37 N26 C33 121.3(4) . .
C33 N26 Co1 118.1(3) . .
C38 N6 Co1 116.5(3) . .
C38 N6 C46 119.7(4) . .
C46 N6 Co1 122.1(3) . .
N6 C38 C37 112.2(4) . .
N6 C38 C39 122.1(4) . .
C39 C38 C37 125.7(4) . .
N26 C37 C38 113.3(4) . .
N26 C37 C36 120.6(4) . .
C36 C37 C38 125.9(4) . .
C32 C31 C26 117.1(4) . .
C32 C31 C30 124.8(4) . .
C30 C31 C26 118.0(4) . .
N3 C15 C14 112.9(4) . .
N3 C15 C16 122.1(4) . .
C16 C15 C14 124.9(4) . .
N2 C10 C9 112.8(4) . .
N2 C10 C11 120.6(4) . .
C11 C10 C9 126.3(4) . .
N1 C9 C10 113.6(4) . .
N1 C9 C8 122.2(4) . .
C8 C9 C10 124.2(4) . .
N4 C32 C31 121.9(4) . .
N4 C32 C33 113.3(4) . .
C31 C32 C33 124.7(4) . .
C27 C26 C31 118.9(4) . .
C25 C26 C31 118.6(4) . .
C25 C26 C27 122.4(4) . .
C37 C36 H36 120.7 . .
C35 C36 C37 118.6(4) . .
C35 C36 H36 120.7 . .
N2 C14 C15 112.6(4) . .
N2 C14 C13 120.7(4) . .
C13 C14 C15 126.6(4) . .
C22 C21 C16 118.2(4) . .
C22 C21 C20 122.5(5) . .
C20 C21 C16 119.3(5) . .
C35 C34 H34 120.8 . .
C35 C34 C33 118.3(4) . .
C33 C34 H34 120.8 . .
N3 C23 H23 118.8 . .
C22 C23 N3 122.3(4) . .
C22 C23 H23 118.8 . .
C21 C16 C15 117.5(4) . .
C17 C16 C15 123.7(4) . .
C17 C16 C21 118.7(4) . .
C45 C44 C43 122.5(4) . .
C45 C44 C39 118.3(4) . .
C43 C44 C39 119.1(5) . .
C21 C22 H22 119.9 . .
C23 C22 C21 120.3(4) . .
C23 C22 H22 119.9 . .
C10 C11 H11 120.9 . .
C12 C11 C10 118.3(4) . .
C12 C11 H11 120.9 . .
C14 C13 H13 121.0 . .
C12 C13 C14 117.9(4) . .
C12 C13 H13 121.0 . .
N4 C24 H24 118.6 . .
C25 C24 N4 122.7(4) . .
C25 C24 H24 118.6 . .
C4 C3 C8 119.0(4) . .
C2 C3 C4 122.6(4) . .
C2 C3 C8 118.4(4) . .
C41 C40 H40 119.6 . .
C41 C40 C39 120.8(5) . .
C39 C40 H40 119.6 . .
C3 C4 H4 119.8 . .
C5 C4 C3 120.4(5) . .
C5 C4 H4 119.8 . .
C4 C5 H5 119.9 . .
C4 C5 C6 120.3(4) . .
C6 C5 H5 119.9 . .
C44 C45 H45 119.9 . .
C46 C45 C44 120.2(4) . .
C46 C45 H45 119.9 . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C30 C29 C28 121.6(5) . .
C16 C17 H17 119.9 . .
C18 C17 C16 120.2(5) . .
C18 C17 H17 119.9 . .
C26 C27 H27 119.6 . .
C28 C27 C26 120.8(5) . .
C28 C27 H27 119.6 . .
C5 C6 H6 119.3 . .
C7 C6 C5 121.3(5) . .
C7 C6 H6 119.3 . .
C11 C12 C13 120.9(4) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C29 C28 H28 119.9 . .
C27 C28 C29 120.3(5) . .
C27 C28 H28 119.9 . .
C44 C43 H43 119.5 . .
C42 C43 C44 121.1(5) . .
C42 C43 H43 119.5 . .
C21 C20 H20 119.9 . .
C19 C20 C21 120.2(5) . .
C19 C20 H20 119.9 . .
C43 C42 H42 120.1 . .
C43 C42 C41 119.7(5) . .
C41 C42 H42 120.1 . .
C40 C41 C42 121.2(5) . .
C40 C41 H41 119.4 . .
C42 C41 H41 119.4 . .
C38 C39 C44 117.0(4) . .
C40 C39 C38 124.8(4) . .
C40 C39 C44 117.9(4) . .
C36 C35 H35 119.8 . .
C34 C35 C36 120.4(4) . .
C34 C35 H35 119.8 . .
N26 C33 C32 113.4(4) . .
N26 C33 C34 120.7(4) . .
C34 C33 C32 125.8(4) . .
C3 C8 C9 116.7(4) . .
C7 C8 C9 124.0(4) . .
C7 C8 C3 119.2(4) . .
N1 C1 H1 118.9 . .
N1 C1 C2 122.3(4) . .
C2 C1 H1 118.9 . .
C26 C25 H25 120.0 . .
C24 C25 C26 120.0(4) . .
C24 C25 H25 120.0 . .
C6 C7 C8 119.8(5) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
N6 C46 C45 122.3(4) . .
N6 C46 H46 118.9 . .
C45 C46 H46 118.9 . .
C3 C2 H2 119.9 . .
C1 C2 C3 120.2(4) . .
C1 C2 H2 119.9 . .
C31 C30 H30 119.8 . .
C29 C30 C31 120.4(4) . .
C29 C30 H30 119.8 . .
C20 C19 H19 119.6 . .
C20 C19 C18 120.8(5) . .
C18 C19 H19 119.6 . .
C17 C18 C19 120.6(5) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
F30 P5 F27 90.0 . .
F30 P5 F31 179.94(6) . .
F30 P5 F32 90.0 . .
F30 P5 F29 90.0 . .
F27 P5 F31 90.0 . .
F27 P5 F32 179.91(6) . .
F27 P5 F29 89.9 . .
F28 P5 F30 90.1 . .
F28 P5 F27 90.1 . .
F28 P5 F31 90.0 . .
F28 P5 F32 90.0 . .
F28 P5 F29 179.91(9) . .
F31 P5 F29 89.9 . .
F32 P5 F31 90.0 . .
F32 P5 F29 90.0 . .
F25 P3 F25 178.6(3) . 10_557
F25 P3 F20 89.9(2) 10_557 .
F25 P3 F20 89.9(2) . .
F25 P3 F16 90.63(18) 10_557 .
F25 P3 F16 90.63(18) . .
F25 P3 F19 90.3(2) 10_557 .
F25 P3 F19 90.3(2) . .
F25 P3 F15 90.4(2) 10_557 .
F25 P3 F15 90.4(2) . .
F25 P3 F18 90.60(17) 10_557 .
F25 P3 F18 90.60(17) . .
F25 P3 F33 89.6(2) 10_557 .
F25 P3 F33 89.6(2) . .
F14 P3 F25 90.0(2) . 10_557
F14 P3 F25 90.0(2) . .
F14 P3 F20 173.5(7) . .
F17 P3 F25 90.68(17) . 10_557
F17 P3 F25 90.68(17) . .
F17 P3 F14 91.0(7) . .
F17 P3 F20 95.6(8) . .
F21 P3 F25 89.36(17) . .
F21 P3 F25 89.36(17) . 10_557
F21 P3 F24 87.3(7) . .
F21 P3 F16 178.0(8) . .
F21 P3 F19 96.3(8) . .
F24 P3 F25 89.7(2) . 10_557
F24 P3 F25 89.7(2) . .
F24 P3 F16 90.7(7) . .
F24 P3 F19 176.4(7) . .
F19 P3 F16 85.7(7) . .
F18 P3 F15 82.8(13) . .
F18 P3 F33 100.7(19) . .
F33 P3 F15 176.5(19) . .
O2 C51 C52 121.3(8) . .
O2 C51 C50 121.0(8) . .
C52 C51 C50 117.7(8) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
C51 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O1 C48 C47 122.5(8) . .
O1 C48 C49 121.8(10) . .
C49 C48 C47 115.5(9) . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
F1 P1 F4 178.8(2) . .
F1 P1 F5 89.34(16) . .
F1 P1 F6 89.84(16) . .
F4 P1 F5 89.60(18) . .
F4 P1 F6 89.60(17) . .
F3 P1 F1 89.96(17) . .
F3 P1 F4 90.59(17) . .
F3 P1 F5 89.70(17) . .
F3 P1 F6 179.2(2) . .
F2 P1 F1 90.34(18) . .
F2 P1 F4 90.71(19) . .
F2 P1 F3 90.84(19) . .
F2 P1 F5 179.4(2) . .
F2 P1 F6 89.92(19) . .
F5 P1 F6 89.54(17) . .
F12 P4 F9 180.0 . .
F12 P4 F11 79.9(5) . 4_565
F12 P4 F11 79.9(5) . .
F12 P4 F11 79.9(5) . 3_655
F12 P4 F11 79.9(5) . 2_665
F12 P4 F10 101.5(5) . 3_655
F12 P4 F10 101.5(5) . 4_565
F12 P4 F10 101.5(5) . .
F12 P4 F10 101.5(5) . 2_665
F11 P4 F9 100.1(5) 3_655 .
F11 P4 F9 100.1(5) 2_665 .
F11 P4 F9 100.1(5) 4_565 .
F11 P4 F9 100.1(5) . .
F11 P4 F11 88.25(16) 3_655 2_665
F11 P4 F11 88.25(17) 4_565 2_665
F11 P4 F11 159.9(9) 2_665 .
F11 P4 F11 88.25(17) 3_655 .
F11 P4 F11 159.9(9) 3_655 4_565
F11 P4 F11 88.26(16) 4_565 .
F10 P4 F9 78.5(5) . .
F10 P4 F9 78.5(5) 3_655 .
F10 P4 F9 78.5(5) 4_565 .
F10 P4 F9 78.5(5) 2_665 .
F10 P4 F10 87.72(18) . 4_565
F10 P4 F10 157.0(9) 4_565 3_655
F10 P4 F10 87.72(18) 4_565 2_665
F10 P4 F10 157.0(9) . 2_665
F10 P4 F10 87.72(18) 2_665 3_655
F10 P4 F10 87.71(18) . 3_655
F8 P2 F8 90.000(1) 9_667 11_567
F8 P2 F8 89.997(1) 3_655 .
F8 P2 F8 90.000(1) 9_667 3_655
F8 P2 F8 180.0 9_667 .
F8 P2 F8 90.003(1) 11_567 .
F8 P2 F8 180.0 11_567 3_655
F7 P2 F8 90.000(1) 9_667 3_655
F7 P2 F8 90.000(1) . 11_567
F7 P2 F8 90.000(1) . 3_655
F7 P2 F8 90.000(1) 9_667 9_667
F7 P2 F8 90.000(1) 9_667 11_567
F7 P2 F8 90.000(1) . 9_667
F7 P2 F8 90.000(1) 9_667 .
F7 P2 F8 90.000(1) . .
F7 P2 F7 180.0 9_667 .
O3 C54 C55 121.8 . .
O3 C54 C53 121.9 . .
C53 C54 C55 116.3 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
C54 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 2.159(4) .
Co1 N1 2.164(4) .
Co1 N2 2.062(3) .
Co1 N3 2.156(4) .
Co1 N26 2.072(3) .
Co1 N6 2.133(3) .
N4 C32 1.342(6) .
N4 C24 1.357(6) .
N1 C9 1.332(6) .
N1 C1 1.352(6) .
N2 C10 1.341(5) .
N2 C14 1.340(5) .
N3 C15 1.332(6) .
N3 C23 1.362(6) .
N26 C37 1.335(5) .
N26 C33 1.342(5) .
N6 C38 1.331(5) .
N6 C46 1.355(6) .
C38 C37 1.493(6) .
C38 C39 1.427(6) .
C37 C36 1.391(6) .
C31 C32 1.421(6) .
C31 C26 1.431(6) .
C31 C30 1.423(6) .
C15 C14 1.490(6) .
C15 C16 1.425(6) .
C10 C9 1.478(6) .
C10 C11 1.392(6) .
C9 C8 1.434(6) .
C32 C33 1.490(6) .
C26 C27 1.424(6) .
C26 C25 1.400(7) .
C36 H36 0.9300 .
C36 C35 1.381(6) .
C14 C13 1.391(6) .
C21 C16 1.416(7) .
C21 C22 1.406(7) .
C21 C20 1.416(7) .
C34 H34 0.9300 .
C34 C35 1.380(6) .
C34 C33 1.392(6) .
C23 H23 0.9300 .
C23 C22 1.353(7) .
C16 C17 1.412(7) .
C44 C45 1.402(7) .
C44 C43 1.407(7) .
C44 C39 1.427(6) .
C22 H22 0.9300 .
C11 H11 0.9300 .
C11 C12 1.379(7) .
C13 H13 0.9300 .
C13 C12 1.388(7) .
C24 H24 0.9300 .
C24 C25 1.353(6) .
C3 C4 1.413(6) .
C3 C8 1.424(6) .
C3 C2 1.402(7) .
C40 H40 0.9300 .
C40 C41 1.357(7) .
C40 C39 1.412(7) .
C4 H4 0.9300 .
C4 C5 1.356(7) .
C5 H5 0.9300 .
C5 C6 1.404(8) .
C45 H45 0.9300 .
C45 C46 1.359(6) .
C29 H29 0.9300 .
C29 C28 1.398(7) .
C29 C30 1.356(6) .
C17 H17 0.9300 .
C17 C18 1.366(7) .
C27 H27 0.9300 .
C27 C28 1.348(8) .
C6 H6 0.9300 .
C6 C7 1.360(7) .
C12 H12 0.9300 .
C28 H28 0.9300 .
C43 H43 0.9300 .
C43 C42 1.358(8) .
C20 H20 0.9300 .
C20 C19 1.354(8) .
C42 H42 0.9300 .
C42 C41 1.398(8) .
C41 H41 0.9300 .
C35 H35 0.9300 .
C8 C7 1.408(6) .
C1 H1 0.9300 .
C1 C2 1.359(7) .
C25 H25 0.9300 .
C7 H7 0.9300 .
C46 H46 0.9300 .
C2 H2 0.9300 .
C30 H30 0.9300 .
C19 H19 0.9300 .
C19 C18 1.398(8) .
C18 H18 0.9300 .
P5 F30 1.6269 .
P5 F27 1.6270 .
P5 F28 1.6259 .
P5 F31 1.6283 .
P5 F32 1.6273 .
P5 F29 1.6285 .
P3 F25 1.581(4) .
P3 F25 1.581(4) 10_557
P3 F14 1.540(16) .
P3 F17 1.520(15) .
P3 F20 1.589(13) .
P3 F21 1.526(15) .
P3 F24 1.564(15) .
P3 F16 1.669(15) .
P3 F19 1.596(12) .
P3 F15 1.66(3) .
P3 F18 1.60(4) .
P3 F33 1.65(3) .
O2 C51 1.206(9) .
C51 C52 1.475(12) .
C51 C50 1.506(11) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
O1 C48 1.184(8) .
C48 C47 1.466(11) .
C48 C49 1.450(13) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
P1 F1 1.597(3) .
P1 F4 1.600(3) .
P1 F3 1.594(3) .
P1 F2 1.588(3) .
P1 F5 1.602(3) .
P1 F6 1.607(3) .
P4 F12 1.547(17) .
P4 F9 1.631(14) .
P4 F11 1.622(9) .
P4 F11 1.622(9) 4_565
P4 F11 1.622(9) 3_655
P4 F11 1.622(9) 2_665
P4 F10 1.601(9) 4_565
P4 F10 1.601(9) 2_665
P4 F10 1.601(9) .
P4 F10 1.601(9) 3_655
P2 F8 1.612(4) 11_567
P2 F8 1.612(4) 9_667
P2 F8 1.612(4) 3_655
P2 F8 1.612(4) .
P2 F7 1.596(5) .
P2 F7 1.595(5) 9_667
O3 C54 1.2067 .
C54 C55 1.5096 .
C54 C53 1.5085 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
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 N4 C32 C31 155.9(3)
Co1 N4 C32 C33 -21.7(4)
Co1 N4 C24 C25 -157.4(3)
Co1 N1 C9 C10 20.0(4)
Co1 N1 C9 C8 -158.8(3)
Co1 N1 C1 C2 162.7(3)
Co1 N2 C10 C9 26.5(4)
Co1 N2 C10 C11 -147.3(4)
Co1 N2 C14 C15 -31.2(4)
Co1 N2 C14 C13 144.8(4)
Co1 N3 C15 C14 -10.2(4)
Co1 N3 C15 C16 166.4(3)
Co1 N3 C23 C22 -169.6(3)
Co1 N26 C37 C38 13.3(5)
Co1 N26 C37 C36 -161.5(3)
Co1 N26 C33 C32 -15.6(4)
Co1 N26 C33 C34 160.0(3)
Co1 N6 C38 C37 21.0(4)
Co1 N6 C38 C39 -159.8(3)
Co1 N6 C46 C45 164.4(3)
N4 C32 C33 N26 24.6(5)
N4 C32 C33 C34 -150.8(4)
N4 C24 C25 C26 2.0(7)
N1 C9 C8 C3 -6.0(6)
N1 C9 C8 C7 170.9(4)
N1 C1 C2 C3 -5.1(7)
N2 C10 C9 N1 -30.7(5)
N2 C10 C9 C8 148.1(4)
N2 C10 C11 C12 1.1(7)
N2 C14 C13 C12 4.0(7)
N3 C15 C14 N2 26.7(5)
N3 C15 C14 C13 -149.0(4)
N3 C15 C16 C21 4.7(6)
N3 C15 C16 C17 -171.9(4)
N3 C23 C22 C21 3.4(7)
N26 C37 C36 C35 0.6(6)
N6 C38 C37 N26 -22.2(5)
N6 C38 C37 C36 152.3(4)
N6 C38 C39 C44 -6.7(6)
N6 C38 C39 C40 168.1(4)
C38 N6 C46 C45 -0.4(6)
C38 C37 C36 C35 -173.5(4)
C37 N26 C33 C32 -179.4(4)
C37 N26 C33 C34 -3.8(6)
C37 C38 C39 C44 172.4(4)
C37 C38 C39 C40 -12.8(7)
C37 C36 C35 C34 -1.9(7)
C31 C32 C33 N26 -153.0(4)
C31 C32 C33 C34 31.6(6)
C31 C26 C27 C28 2.8(7)
C31 C26 C25 C24 -2.7(6)
C15 N3 C23 C22 -0.6(6)
C15 C14 C13 C12 179.4(4)
C15 C16 C17 C18 -179.2(5)
C10 N2 C14 C15 177.7(4)
C10 N2 C14 C13 -6.2(6)
C10 C9 C8 C3 175.2(4)
C10 C9 C8 C7 -7.8(7)
C10 C11 C12 C13 -3.2(7)
C9 N1 C1 C2 -1.2(6)
C9 C10 C11 C12 -171.8(4)
C9 C8 C7 C6 -179.3(4)
C32 N4 C24 C25 2.1(6)
C32 C31 C26 C27 -177.9(4)
C32 C31 C26 C25 -0.3(6)
C32 C31 C30 C29 176.0(4)
C26 C31 C32 N4 4.3(6)
C26 C31 C32 C33 -178.3(4)
C26 C31 C30 C29 0.7(6)
C26 C27 C28 C29 -1.7(8)
C14 N2 C10 C9 177.5(4)
C14 N2 C10 C11 3.6(6)
C14 C15 C16 C21 -179.1(4)
C14 C15 C16 C17 4.2(7)
C14 C13 C12 C11 0.8(7)
C21 C16 C17 C18 4.2(8)
C21 C20 C19 C18 2.2(9)
C23 N3 C15 C14 179.9(4)
C23 N3 C15 C16 -3.5(6)
C16 C15 C14 N2 -149.8(4)
C16 C15 C14 C13 34.5(7)
C16 C21 C22 C23 -2.0(7)
C16 C21 C20 C19 0.2(8)
C16 C17 C18 C19 -1.8(9)
C44 C45 C46 N6 -3.9(7)
C44 C43 C42 C41 -1.2(9)
C22 C21 C16 C15 -1.9(6)
C22 C21 C16 C17 175.0(4)
C22 C21 C20 C19 -178.0(5)
C11 C10 C9 N1 142.7(5)
C11 C10 C9 C8 -38.5(7)
C24 N4 C32 C31 -5.3(6)
C24 N4 C32 C33 177.1(4)
C3 C4 C5 C6 -0.4(7)
C3 C8 C7 C6 -2.4(7)
C4 C3 C8 C9 179.4(4)
C4 C3 C8 C7 2.3(6)
C4 C3 C2 C1 -174.1(4)
C4 C5 C6 C7 0.3(8)
C5 C6 C7 C8 1.1(7)
C45 C44 C43 C42 174.4(5)
C45 C44 C39 C38 2.3(6)
C45 C44 C39 C40 -172.8(4)
C27 C26 C25 C24 174.8(4)
C28 C29 C30 C31 0.4(8)
C43 C44 C45 C46 -173.7(5)
C43 C44 C39 C38 178.8(4)
C43 C44 C39 C40 3.7(7)
C43 C42 C41 C40 2.5(9)
C20 C21 C16 C15 179.8(4)
C20 C21 C16 C17 -3.3(7)
C20 C21 C22 C23 176.3(5)
C20 C19 C18 C17 -1.4(9)
C41 C40 C39 C38 -177.2(5)
C41 C40 C39 C44 -2.4(7)
C39 C38 C37 N26 158.6(4)
C39 C38 C37 C36 -26.9(7)
C39 C44 C45 C46 2.7(7)
C39 C44 C43 C42 -1.9(8)
C39 C40 C41 C42 -0.6(9)
C35 C34 C33 N26 2.4(6)
C35 C34 C33 C32 177.5(4)
C33 N26 C37 C38 177.0(4)
C33 N26 C37 C36 2.2(6)
C33 C34 C35 C36 0.4(7)
C8 C3 C4 C5 -0.9(7)
C8 C3 C2 C1 5.5(6)
C1 N1 C9 C10 -174.3(4)
C1 N1 C9 C8 6.8(6)
C25 C26 C27 C28 -174.7(5)
C46 N6 C38 C37 -173.4(4)
C46 N6 C38 C39 5.8(6)
C2 C3 C4 C5 178.7(4)
C2 C3 C8 C9 -0.2(6)
C2 C3 C8 C7 -177.3(4)
C30 C31 C32 N4 -171.0(4)
C30 C31 C32 C33 6.3(7)
C30 C31 C26 C27 -2.2(6)
C30 C31 C26 C25 175.4(4)
C30 C29 C28 C27 0.1(8)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 210.8 31.6 acetone
2 -0.026 0.269 0.500 154.7 31.7 acetone
3 0.000 0.500 0.500 19.9 0.9 ?
4 0.000 0.500 0.000 19.9 0.9 ?
5 0.026 0.731 0.500 154.7 31.4 acetone
6 0.231 0.474 0.000 154.7 31.5 acetone
7 0.269 0.026 0.500 154.7 31.6 acetone
8 0.474 0.769 0.000 154.7 31.7 acetone
9 0.500 0.500 0.500 210.8 31.6 acetone
10 0.526 0.231 0.000 154.7 31.4 acetone
11 0.500 1.000 0.500 19.9 0.9 ?
12 0.500 0.000 0.000 19.9 0.9 ?
13 0.731 0.974 0.500 154.7 31.5 acetone
14 0.769 0.526 0.000 154.7 31.6 acetone
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9917(4)
2 0.0083(4)
