#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:10:51 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060415.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_7060415
loop_
_publ_author_name
'Fang, Jun-Jia'
'Lan, Jian'
'Yang, Gang'
'Yuan, Gao-Qing'
'Liu, Hai-Yang'
'Si, Li-Ping'
_publ_section_title
;
 Synthesis of cobalt A2B triaryl corroles bearing aldehyde and amide
 pyridyl groups and their performance in electrocatalytic hydrogen
 evolution
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5127
_journal_page_last               5136
_journal_paper_doi               10.1039/D0NJ04953K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C56 H28 Co F10 N4 O P'
_chemical_formula_sum            'C56 H28 Co F10 N4 O P'
_chemical_formula_weight         1052.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-07
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.017(4)
_cell_angle_beta                 93.627(5)
_cell_angle_gamma                93.244(5)
_cell_formula_units_Z            2
_cell_length_a                   8.5533(5)
_cell_length_b                   12.3838(7)
_cell_length_c                   23.3415(12)
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5820
_cell_measurement_theta_min      2.6410
_cell_volume                     2456.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  79.00   1.00    6.50    --   11.74  57.00  60.00   91
  2  ω     40.00  66.00   1.00    6.50    --   11.74 178.00-120.00   26
  3  ω    -15.00  80.00   1.00    6.50    --   11.74  77.00-180.00   95
  4  ω    -59.00  38.00   1.00    6.50    --   11.74 -57.00 -90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0109068000
_diffrn_orient_matrix_UB_12      0.0120057000
_diffrn_orient_matrix_UB_13      -0.0292012000
_diffrn_orient_matrix_UB_21      -0.0026811000
_diffrn_orient_matrix_UB_22      -0.0561609000
_diffrn_orient_matrix_UB_23      -0.0086755000
_diffrn_orient_matrix_UB_31      -0.0824894000
_diffrn_orient_matrix_UB_32      -0.0033202000
_diffrn_orient_matrix_UB_33      0.0020628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.318
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0510
_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)+(0.0492P)²+0.7122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6533
_reflns_number_total             8657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04953k2.cif
_cod_data_source_block           copph3
_cod_depositor_comments
'Adding full bibliography for 7060413--7060416.cif.'
_cod_database_code               7060415
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C49(H49), C19(H19), C23(H23), C10(H10), C18(H18), C14(H14), C43(H43), C9(H9),
 C15(H15), C24(H24), C6(H6), C2(H2), C48(H48), C55(H55), C45(H45), C51(H51),
 C39(H39), C5(H5), C42(H42), C4(H4), C53(H53), C41(H41), C54(H54), C46(H46),
 C47(H47), C52(H52), C40(H40), C56(H56)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.583
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.41855(4) 0.42236(3) 0.72243(2) 0.02928(13) Uani 1 1 d . . . . .
P1 P 0.18502(9) 0.34867(6) 0.69087(3) 0.03249(19) Uani 1 1 d . . . . .
F1 F 0.7960(2) 0.23083(18) 0.87304(8) 0.0675(6) Uani 1 1 d . . . . .
F6 F 0.6919(2) 0.78564(16) 0.64548(9) 0.0663(6) Uani 1 1 d . . . . .
N3 N 0.5367(3) 0.30668(18) 0.69814(9) 0.0306(5) Uani 1 1 d . . . . .
F10 F 0.1422(3) 0.75772(19) 0.61469(9) 0.0752(6) Uani 1 1 d . . . . .
F7 F 0.7045(3) 0.96605(17) 0.58981(10) 0.0828(7) Uani 1 1 d . . . . .
F5 F 0.4916(3) -0.01872(16) 0.74370(10) 0.0749(6) Uani 1 1 d . . . . .
N2 N 0.4867(3) 0.47445(19) 0.65445(9) 0.0322(6) Uani 1 1 d . . . . .
N1 N 0.3610(3) 0.56257(18) 0.74616(9) 0.0315(5) Uani 1 1 d . . . . .
N4 N 0.4249(3) 0.37369(19) 0.79766(9) 0.0331(6) Uani 1 1 d . . . . .
F8 F 0.4369(4) 1.04905(17) 0.54889(9) 0.0966(9) Uani 1 1 d . . . . .
F9 F 0.1553(3) 0.9422(2) 0.56060(10) 0.1000(9) Uani 1 1 d . . . . .
F2 F 0.9320(3) 0.0671(2) 0.92050(11) 0.1015(9) Uani 1 1 d . . . . .
C20 C 0.5899(3) 0.2189(2) 0.72422(12) 0.0333(7) Uani 1 1 d . . . . .
C8 C 0.2986(3) 0.5923(2) 0.79832(12) 0.0351(7) Uani 1 1 d . . . . .
C1 C 0.2170(4) 0.5670(2) 0.89684(12) 0.0385(7) Uani 1 1 d . . . . .
C17 C 0.6031(3) 0.3116(2) 0.64628(11) 0.0332(7) Uani 1 1 d . . . . .
C16 C 0.5715(3) 0.4084(2) 0.62043(12) 0.0362(7) Uani 1 1 d . . . . .
F4 F 0.6418(3) -0.18188(19) 0.78746(15) 0.1213(11) Uani 1 1 d . . . . .
C38 C 0.0284(3) 0.4302(2) 0.71492(13) 0.0377(7) Uani 1 1 d . . . . .
F3 F 0.8601(3) -0.1411(2) 0.87727(15) 0.1274(12) Uani 1 1 d . . . . .
C25 C 0.3543(3) 0.4229(2) 0.84424(11) 0.0348(7) Uani 1 1 d . . . . .
C44 C 0.1544(3) 0.3330(2) 0.61255(12) 0.0364(7) Uani 1 1 d . . . . .
C13 C 0.4752(3) 0.5716(2) 0.62964(12) 0.0361(7) Uani 1 1 d . . . . .
C49 C 0.2578(4) 0.2700(3) 0.58223(13) 0.0411(7) Uani 1 1 d . . . . .
H49 H 0.339055 0.238751 0.602246 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5614(3) 0.2046(2) 0.78122(12) 0.0356(7) Uani 1 1 d . . . . .
C22 C 0.4805(3) 0.2779(2) 0.81560(12) 0.0350(7) Uani 1 1 d . . . . .
C11 C 0.3572(3) 0.6532(2) 0.71449(12) 0.0347(7) Uani 1 1 d . . . . .
C7 C 0.2927(3) 0.5244(2) 0.84383(12) 0.0368(7) Uani 1 1 d . . . . .
C19 C 0.6888(4) 0.1635(3) 0.68591(13) 0.0417(8) Uani 1 1 d . . . . .
H19 H 0.738830 0.100309 0.692276 0.050 Uiso 1 1 calc R U . . .
C50 C 0.1402(3) 0.2122(2) 0.71381(13) 0.0379(7) Uani 1 1 d . . . . .
C23 C 0.4436(4) 0.2678(3) 0.87374(12) 0.0435(8) Uani 1 1 d . . . . .
H23 H 0.469222 0.211216 0.896072 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2933(4) 0.7392(2) 0.74751(13) 0.0443(8) Uani 1 1 d . . . . .
H10 H 0.279559 0.808797 0.736194 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4126(4) 0.6586(2) 0.65899(12) 0.0380(7) Uani 1 1 d . . . . .
C18 C 0.6953(4) 0.2216(2) 0.63817(13) 0.0419(8) Uani 1 1 d . . . . .
H18 H 0.750795 0.204654 0.606068 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5501(4) 0.5627(3) 0.57652(12) 0.0448(8) Uani 1 1 d . . . . .
H14 H 0.556838 0.615550 0.550229 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4155(4) 0.7638(3) 0.63130(12) 0.0414(8) Uani 1 1 d . . . . .
C43 C -0.0788(3) 0.3956(3) 0.75353(14) 0.0457(8) Uani 1 1 d . . . . .
H43 H -0.073164 0.327345 0.767496 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2561(4) 0.7016(2) 0.79811(13) 0.0436(8) Uani 1 1 d . . . . .
H9 H 0.210787 0.740400 0.827643 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6346(4) 0.1126(3) 0.80847(13) 0.0399(7) Uani 1 1 d . . . . .
C27 C 0.7484(4) 0.1289(3) 0.85278(14) 0.0476(8) Uani 1 1 d . . . . .
C15 C 0.6096(4) 0.4636(3) 0.57135(12) 0.0438(8) Uani 1 1 d . . . . .
H15 H 0.665336 0.436552 0.541100 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3653(4) 0.3542(3) 0.89069(12) 0.0442(8) Uani 1 1 d . . . . .
H24 H 0.325155 0.367033 0.926492 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3022(4) 0.5903(3) 0.94878(13) 0.0560(9) Uani 1 1 d . . . . .
H6 H 0.409456 0.580697 0.951525 0.067 Uiso 1 1 calc R U . . .
C2 C 0.0580(4) 0.5825(3) 0.89402(13) 0.0464(8) Uani 1 1 d . . . . .
H2 H -0.001090 0.567075 0.859285 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5566(4) 0.8210(3) 0.62437(13) 0.0470(8) Uani 1 1 d . . . . .
C48 C 0.2402(4) 0.2540(3) 0.52323(14) 0.0525(9) Uani 1 1 d . . . . .
H48 H 0.309904 0.212530 0.503618 0.063 Uiso 1 1 calc R U . . .
C55 C 0.0962(4) 0.1243(3) 0.67433(15) 0.0495(9) Uani 1 1 d . . . . .
H55 H 0.089368 0.133963 0.635114 0.059 Uiso 1 1 calc R U . . .
C3 C -0.0153(4) 0.6211(3) 0.94243(14) 0.0528(9) Uani 1 1 d . . . . .
C36 C 0.5647(5) 0.9153(3) 0.59682(15) 0.0570(10) Uani 1 1 d . . . . .
C33 C 0.2836(4) 0.8083(3) 0.60963(14) 0.0522(9) Uani 1 1 d . . . . .
C45 C 0.0335(4) 0.3754(3) 0.58138(14) 0.0528(9) Uani 1 1 d . . . . .
H45 H -0.038377 0.415674 0.600507 0.063 Uiso 1 1 calc R U . . .
C51 C 0.1485(4) 0.1953(3) 0.77214(14) 0.0492(9) Uani 1 1 d . . . . .
H51 H 0.175739 0.253288 0.799101 0.059 Uiso 1 1 calc R U . . .
C39 C 0.0158(4) 0.5327(3) 0.69421(15) 0.0530(9) Uani 1 1 d . . . . .
H39 H 0.086309 0.557058 0.668510 0.064 Uiso 1 1 calc R U . . .
C35 C 0.4314(6) 0.9564(3) 0.57546(15) 0.0654(12) Uani 1 1 d . . . . .
C5 C 0.2281(5) 0.6283(3) 0.99754(15) 0.0702(12) Uani 1 1 d . . . . .
H5 H 0.286131 0.643342 1.032537 0.084 Uiso 1 1 calc R U . . .
C34 C 0.2895(6) 0.9031(3) 0.58176(15) 0.0654(11) Uani 1 1 d . . . . .
C31 C 0.5997(4) 0.0050(3) 0.78753(17) 0.0549(9) Uani 1 1 d . . . . .
O1 O -0.2639(4) 0.6654(3) 0.97364(14) 0.1212(14) Uani 1 1 d . . . . .
C42 C -0.1929(4) 0.4627(3) 0.77099(16) 0.0572(10) Uani 1 1 d . . . . .
H42 H -0.262996 0.439775 0.797196 0.069 Uiso 1 1 calc R U . . .
C4 C 0.0710(5) 0.6433(3) 0.99370(15) 0.0647(11) Uani 1 1 d . . . . .
H4 H 0.022434 0.668793 1.026089 0.078 Uiso 1 1 calc R U . . .
C53 C 0.0737(5) 0.0077(3) 0.7512(2) 0.0705(13) Uani 1 1 d . . . . .
H53 H 0.051952 -0.060857 0.763720 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8226(5) 0.0458(4) 0.87731(17) 0.0662(11) Uani 1 1 d . . . . .
C41 C -0.2039(4) 0.5630(4) 0.74994(19) 0.0717(12) Uani 1 1 d . . . . .
H41 H -0.281674 0.607534 0.761684 0.086 Uiso 1 1 calc R U . . .
C54 C 0.0625(4) 0.0225(3) 0.69346(19) 0.0643(11) Uani 1 1 d . . . . .
H54 H 0.032265 -0.035784 0.667039 0.077 Uiso 1 1 calc R U . . .
C46 C 0.0173(5) 0.3589(4) 0.52206(15) 0.0681(11) Uani 1 1 d . . . . .
H46 H -0.064307 0.388930 0.501631 0.082 Uiso 1 1 calc R U . . .
C47 C 0.1208(5) 0.2987(3) 0.49327(15) 0.0642(11) Uani 1 1 d . . . . .
H47 H 0.109834 0.288203 0.453341 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1166(4) 0.0931(3) 0.79040(18) 0.0641(11) Uani 1 1 d . . . . .
H52 H 0.124255 0.082392 0.829489 0.077 Uiso 1 1 calc R U . . .
C40 C -0.0998(4) 0.5979(3) 0.71146(18) 0.0672(11) Uani 1 1 d . . . . .
H40 H -0.107830 0.665689 0.697129 0.081 Uiso 1 1 calc R U . . .
C30 C 0.6755(5) -0.0792(3) 0.8105(2) 0.0728(12) Uani 1 1 d . . . . .
C29 C 0.7845(5) -0.0591(4) 0.8552(2) 0.0762(13) Uani 1 1 d . . . . .
C56 C -0.1869(5) 0.6336(4) 0.93610(18) 0.0808(14) Uani 1 1 d . . . . .
H56 H -0.237995 0.615180 0.900083 0.097 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 P1 97.47(8) . . ?
N3 Co1 N1 162.04(10) . . ?
N3 Co1 N4 89.94(9) . . ?
N2 Co1 P1 100.08(8) . . ?
N2 Co1 N3 80.75(10) . . ?
N2 Co1 N1 89.78(9) . . ?
N2 Co1 N4 160.21(10) . . ?
N1 Co1 P1 99.21(7) . . ?
N1 Co1 N4 94.17(10) . . ?
N4 Co1 P1 98.41(8) . . ?
C38 P1 Co1 111.69(10) . . ?
C38 P1 C44 105.40(14) . . ?
C38 P1 C50 105.87(13) . . ?
C44 P1 Co1 114.02(10) . . ?
C44 P1 C50 104.22(14) . . ?
C50 P1 Co1 114.78(10) . . ?
C20 N3 Co1 133.48(18) . . ?
C20 N3 C17 108.4(2) . . ?
C17 N3 Co1 117.64(19) . . ?
C16 N2 Co1 118.05(19) . . ?
C16 N2 C13 108.4(2) . . ?
C13 N2 Co1 133.56(19) . . ?
C8 N1 Co1 125.65(19) . . ?
C11 N1 Co1 128.08(18) . . ?
C11 N1 C8 106.0(2) . . ?
C25 N4 Co1 125.1(2) . . ?
C22 N4 Co1 127.74(18) . . ?
C22 N4 C25 106.7(2) . . ?
N3 C20 C21 120.4(2) . . ?
N3 C20 C19 108.1(2) . . ?
C21 C20 C19 131.0(3) . . ?
N1 C8 C7 123.2(3) . . ?
N1 C8 C9 109.1(2) . . ?
C7 C8 C9 127.6(3) . . ?
C6 C1 C7 121.6(3) . . ?
C6 C1 C2 118.5(3) . . ?
C2 C1 C7 119.9(3) . . ?
N3 C17 C16 111.7(2) . . ?
N3 C17 C18 108.6(2) . . ?
C16 C17 C18 139.3(2) . . ?
N2 C16 C17 111.6(2) . . ?
N2 C16 C15 108.5(3) . . ?
C17 C16 C15 139.7(3) . . ?
C43 C38 P1 123.1(2) . . ?
C43 C38 C39 118.6(3) . . ?
C39 C38 P1 118.3(2) . . ?
N4 C25 C24 108.3(3) . . ?
C7 C25 N4 123.6(2) . . ?
C7 C25 C24 128.0(3) . . ?
C49 C44 P1 117.7(2) . . ?
C45 C44 P1 124.4(2) . . ?
C45 C44 C49 117.8(3) . . ?
N2 C13 C12 120.3(2) . . ?
N2 C13 C14 107.5(3) . . ?
C12 C13 C14 131.8(3) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C20 C21 C22 123.4(3) . . ?
C20 C21 C26 117.5(2) . . ?
C22 C21 C26 118.8(3) . . ?
N4 C22 C21 124.6(2) . . ?
N4 C22 C23 108.7(2) . . ?
C21 C22 C23 126.7(3) . . ?
N1 C11 C10 109.2(2) . . ?
N1 C11 C12 124.6(3) . . ?
C12 C11 C10 126.2(3) . . ?
C8 C7 C1 116.8(3) . . ?
C25 C7 C8 125.1(2) . . ?
C25 C7 C1 118.0(2) . . ?
C20 C19 H19 126.5 . . ?
C18 C19 C20 106.9(3) . . ?
C18 C19 H19 126.5 . . ?
C55 C50 P1 121.9(2) . . ?
C51 C50 P1 119.5(2) . . ?
C51 C50 C55 118.6(3) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 C22 108.1(3) . . ?
C24 C23 H23 125.9 . . ?
C11 C10 H10 126.1 . . ?
C9 C10 C11 107.7(3) . . ?
C9 C10 H10 126.1 . . ?
C13 C12 C11 123.0(3) . . ?
C13 C12 C32 117.2(2) . . ?
C11 C12 C32 119.6(3) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 C17 108.0(2) . . ?
C19 C18 H18 126.0 . . ?
C13 C14 H14 126.1 . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 H14 126.1 . . ?
C37 C32 C12 120.9(3) . . ?
C33 C32 C12 123.4(3) . . ?
C33 C32 C37 115.7(3) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C8 C9 H9 126.0 . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 H9 126.0 . . ?
C27 C26 C21 122.1(3) . . ?
C27 C26 C31 115.9(3) . . ?
C31 C26 C21 121.9(3) . . ?
F1 C27 C26 119.5(3) . . ?
F1 C27 C28 116.9(4) . . ?
C26 C27 C28 123.5(4) . . ?
C16 C15 H15 126.2 . . ?
C14 C15 C16 107.7(3) . . ?
C14 C15 H15 126.2 . . ?
C25 C24 H24 125.9 . . ?
C23 C24 C25 108.1(2) . . ?
C23 C24 H24 125.9 . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
F6 C37 C32 120.2(3) . . ?
F6 C37 C36 117.2(3) . . ?
C36 C37 C32 122.6(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C2 C3 C56 117.7(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C56 122.6(3) . . ?
F7 C36 C37 120.3(4) . . ?
F7 C36 C35 119.7(3) . . ?
C35 C36 C37 119.9(4) . . ?
F10 C33 C32 119.3(3) . . ?
F10 C33 C34 118.2(3) . . ?
C32 C33 C34 122.5(4) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 H51 119.7 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
F8 C35 C36 120.8(4) . . ?
F8 C35 C34 119.8(4) . . ?
C36 C35 C34 119.4(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
F9 C34 C33 119.8(4) . . ?
F9 C34 C35 120.4(4) . . ?
C35 C34 C33 119.8(4) . . ?
F5 C31 C26 120.2(3) . . ?
F5 C31 C30 118.3(4) . . ?
C30 C31 C26 121.6(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(3) . . ?
F2 C28 C27 120.5(4) . . ?
F2 C28 C29 120.9(4) . . ?
C29 C28 C27 118.6(4) . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.2(4) . . ?
C53 C54 H54 119.9 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
F4 C30 C31 119.5(5) . . ?
F4 C30 C29 120.2(4) . . ?
C29 C30 C31 120.3(4) . . ?
F3 C29 C28 119.4(5) . . ?
F3 C29 C30 120.4(5) . . ?
C30 C29 C28 120.2(4) . . ?
C3 C56 H56 117.6 . . ?
O1 C56 C3 124.8(4) . . ?
O1 C56 H56 117.6 . . ?
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 P1 2.2088(9) . ?
Co1 N3 1.876(2) . ?
Co1 N2 1.868(2) . ?
Co1 N1 1.887(2) . ?
Co1 N4 1.895(2) . ?
P1 C38 1.816(3) . ?
P1 C44 1.826(3) . ?
P1 C50 1.836(3) . ?
F1 C27 1.348(4) . ?
F6 C37 1.338(4) . ?
N3 C20 1.368(4) . ?
N3 C17 1.373(3) . ?
F10 C33 1.346(4) . ?
F7 C36 1.343(4) . ?
F5 C31 1.340(4) . ?
N2 C16 1.369(3) . ?
N2 C13 1.377(3) . ?
N1 C8 1.395(3) . ?
N1 C11 1.388(3) . ?
N4 C25 1.396(3) . ?
N4 C22 1.384(4) . ?
F8 C35 1.342(4) . ?
F9 C34 1.349(4) . ?
F2 C28 1.333(5) . ?
C20 C21 1.389(4) . ?
C20 C19 1.435(4) . ?
C8 C7 1.402(4) . ?
C8 C9 1.422(4) . ?
C1 C7 1.509(4) . ?
C1 C6 1.379(4) . ?
C1 C2 1.382(4) . ?
C17 C16 1.412(4) . ?
C17 C18 1.410(4) . ?
C16 C15 1.420(4) . ?
F4 C30 1.354(5) . ?
C38 C43 1.396(4) . ?
C38 C39 1.397(4) . ?
F3 C29 1.350(4) . ?
C25 C7 1.391(4) . ?
C25 C24 1.426(4) . ?
C44 C49 1.404(4) . ?
C44 C45 1.376(4) . ?
C13 C12 1.387(4) . ?
C13 C14 1.432(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.375(4) . ?
C21 C22 1.410(4) . ?
C21 C26 1.492(4) . ?
C22 C23 1.425(4) . ?
C11 C10 1.425(4) . ?
C11 C12 1.412(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.370(4) . ?
C50 C55 1.394(4) . ?
C50 C51 1.390(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.344(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.349(4) . ?
C12 C32 1.494(4) . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.356(4) . ?
C32 C37 1.389(5) . ?
C32 C33 1.368(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.380(4) . ?
C9 H9 0.9300 . ?
C26 C27 1.371(5) . ?
C26 C31 1.396(5) . ?
C27 C28 1.378(5) . ?
C15 H15 0.9300 . ?
C24 H24 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.403(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(4) . ?
C37 C36 1.372(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.367(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.388(4) . ?
C3 C4 1.368(5) . ?
C3 C56 1.485(5) . ?
C36 C35 1.355(5) . ?
C33 C34 1.382(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(5) . ?
C35 C34 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(5) . ?
C31 C30 1.381(5) . ?
O1 C56 1.188(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.374(5) . ?
C4 H4 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.370(5) . ?
C53 C52 1.368(6) . ?
C28 C29 1.377(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.377(5) . ?
C54 H54 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.367(5) . ?
C47 H47 0.9300 . ?
C52 H52 0.9300 . ?
C40 H40 0.9300 . ?
C30 C29 1.353(6) . ?
C56 H56 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P1 C38 C43 -113.2(3) . . . . ?
Co1 P1 C38 C39 66.1(3) . . . . ?
Co1 P1 C44 C49 58.8(3) . . . . ?
Co1 P1 C44 C45 -123.6(3) . . . . ?
Co1 P1 C50 C55 -124.7(2) . . . . ?
Co1 P1 C50 C51 56.0(3) . . . . ?
Co1 N3 C20 C21 -2.0(4) . . . . ?
Co1 N3 C20 C19 -174.2(2) . . . . ?
Co1 N3 C17 C16 1.5(3) . . . . ?
Co1 N3 C17 C18 175.8(2) . . . . ?
Co1 N2 C16 C17 -4.5(3) . . . . ?
Co1 N2 C16 C15 179.6(2) . . . . ?
Co1 N2 C13 C12 6.0(4) . . . . ?
Co1 N2 C13 C14 -179.6(2) . . . . ?
Co1 N1 C8 C7 10.1(4) . . . . ?
Co1 N1 C8 C9 -174.3(2) . . . . ?
Co1 N1 C11 C10 174.8(2) . . . . ?
Co1 N1 C11 C12 -6.8(4) . . . . ?
Co1 N4 C25 C7 -11.3(4) . . . . ?
Co1 N4 C25 C24 171.6(2) . . . . ?
Co1 N4 C22 C21 8.3(4) . . . . ?
Co1 N4 C22 C23 -172.3(2) . . . . ?
P1 Co1 N3 C20 -93.0(3) . . . . ?
P1 Co1 N3 C17 96.0(2) . . . . ?
P1 Co1 N2 C16 -91.8(2) . . . . ?
P1 Co1 N2 C13 90.8(3) . . . . ?
P1 Co1 N1 C8 81.6(2) . . . . ?
P1 Co1 N1 C11 -91.7(2) . . . . ?
P1 Co1 N4 C25 -81.8(2) . . . . ?
P1 Co1 N4 C22 89.3(2) . . . . ?
P1 C38 C43 C42 178.6(3) . . . . ?
P1 C38 C39 C40 -179.5(3) . . . . ?
P1 C44 C49 C48 179.3(2) . . . . ?
P1 C44 C45 C46 -179.3(3) . . . . ?
P1 C50 C55 C54 -179.7(2) . . . . ?
P1 C50 C51 C52 -179.5(2) . . . . ?
F1 C27 C28 F2 2.4(5) . . . . ?
F1 C27 C28 C29 -175.8(3) . . . . ?
F6 C37 C36 F7 2.6(5) . . . . ?
F6 C37 C36 C35 -178.8(3) . . . . ?
N3 Co1 N2 C16 4.2(2) . . . . ?
N3 Co1 N2 C13 -173.2(3) . . . . ?
N3 Co1 N1 C8 -120.4(3) . . . . ?
N3 Co1 N1 C11 66.3(4) . . . . ?
N3 Co1 N4 C25 -179.3(2) . . . . ?
N3 Co1 N4 C22 -8.2(2) . . . . ?
N3 C20 C21 C22 -1.1(4) . . . . ?
N3 C20 C21 C26 -174.8(3) . . . . ?
N3 C20 C19 C18 1.5(3) . . . . ?
N3 C17 C16 N2 1.8(4) . . . . ?
N3 C17 C16 C15 175.9(4) . . . . ?
N3 C17 C18 C19 -1.7(3) . . . . ?
F10 C33 C34 F9 0.0(5) . . . . ?
F10 C33 C34 C35 -179.6(3) . . . . ?
F7 C36 C35 F8 -2.1(5) . . . . ?
F7 C36 C35 C34 178.7(3) . . . . ?
F5 C31 C30 F4 1.7(5) . . . . ?
F5 C31 C30 C29 -179.4(3) . . . . ?
N2 Co1 N3 C20 167.9(3) . . . . ?
N2 Co1 N3 C17 -3.0(2) . . . . ?
N2 Co1 N1 C8 -178.2(2) . . . . ?
N2 Co1 N1 C11 8.5(2) . . . . ?
N2 Co1 N4 C25 119.2(3) . . . . ?
N2 Co1 N4 C22 -69.7(4) . . . . ?
N2 C16 C15 C14 1.0(4) . . . . ?
N2 C13 C12 C11 -0.4(5) . . . . ?
N2 C13 C12 C32 175.3(3) . . . . ?
N2 C13 C14 C15 -2.2(4) . . . . ?
N1 Co1 N3 C20 108.9(4) . . . . ?
N1 Co1 N3 C17 -62.1(4) . . . . ?
N1 Co1 N2 C16 168.8(2) . . . . ?
N1 Co1 N2 C13 -8.5(3) . . . . ?
N1 Co1 N4 C25 18.2(2) . . . . ?
N1 Co1 N4 C22 -170.7(2) . . . . ?
N1 C8 C7 C1 -178.2(3) . . . . ?
N1 C8 C7 C25 3.5(5) . . . . ?
N1 C8 C9 C10 -0.8(4) . . . . ?
N1 C11 C10 C9 -1.0(4) . . . . ?
N1 C11 C12 C13 1.1(5) . . . . ?
N1 C11 C12 C32 -174.5(3) . . . . ?
N4 Co1 N3 C20 5.5(3) . . . . ?
N4 Co1 N3 C17 -165.5(2) . . . . ?
N4 Co1 N2 C16 67.1(4) . . . . ?
N4 Co1 N2 C13 -110.3(4) . . . . ?
N4 Co1 N1 C8 -17.6(2) . . . . ?
N4 Co1 N1 C11 169.0(2) . . . . ?
N4 C25 C7 C8 -2.8(5) . . . . ?
N4 C25 C7 C1 178.9(3) . . . . ?
N4 C25 C24 C23 1.7(4) . . . . ?
N4 C22 C23 C24 0.9(4) . . . . ?
F8 C35 C34 F9 1.1(5) . . . . ?
F8 C35 C34 C33 -179.3(3) . . . . ?
F2 C28 C29 F3 -0.6(6) . . . . ?
F2 C28 C29 C30 -178.6(4) . . . . ?
C20 N3 C17 C16 -171.7(2) . . . . ?
C20 N3 C17 C18 2.7(3) . . . . ?
C20 C21 C22 N4 -2.2(5) . . . . ?
C20 C21 C22 C23 178.5(3) . . . . ?
C20 C21 C26 C27 113.7(3) . . . . ?
C20 C21 C26 C31 -61.4(4) . . . . ?
C20 C19 C18 C17 0.1(4) . . . . ?
C8 N1 C11 C10 0.4(3) . . . . ?
C8 N1 C11 C12 178.9(3) . . . . ?
C1 C6 C5 C4 -0.5(6) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C56 -178.9(3) . . . . ?
C17 N3 C20 C21 169.6(3) . . . . ?
C17 N3 C20 C19 -2.6(3) . . . . ?
C17 C16 C15 C14 -173.2(4) . . . . ?
C16 N2 C13 C12 -171.6(3) . . . . ?
C16 N2 C13 C14 2.8(3) . . . . ?
C16 C17 C18 C19 170.2(4) . . . . ?
F4 C30 C29 F3 -0.3(6) . . . . ?
F4 C30 C29 C28 177.7(4) . . . . ?
C38 P1 C44 C49 -178.3(2) . . . . ?
C38 P1 C44 C45 -0.8(3) . . . . ?
C38 P1 C50 C55 111.7(3) . . . . ?
C38 P1 C50 C51 -67.7(3) . . . . ?
C38 C43 C42 C41 1.0(5) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C25 N4 C22 C21 -179.3(3) . . . . ?
C25 N4 C22 C23 0.1(3) . . . . ?
C44 P1 C38 C43 122.4(3) . . . . ?
C44 P1 C38 C39 -58.2(3) . . . . ?
C44 P1 C50 C55 0.8(3) . . . . ?
C44 P1 C50 C51 -178.6(2) . . . . ?
C44 C49 C48 C47 -0.5(5) . . . . ?
C44 C45 C46 C47 0.8(6) . . . . ?
C13 N2 C16 C17 173.5(2) . . . . ?
C13 N2 C16 C15 -2.4(3) . . . . ?
C13 C12 C32 C37 -66.9(4) . . . . ?
C13 C12 C32 C33 110.9(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C49 C44 C45 C46 -1.8(5) . . . . ?
C49 C48 C47 C46 -0.6(6) . . . . ?
C21 C20 C19 C18 -169.6(3) . . . . ?
C21 C22 C23 C24 -179.7(3) . . . . ?
C21 C26 C27 F1 0.5(4) . . . . ?
C21 C26 C27 C28 -177.4(3) . . . . ?
C21 C26 C31 F5 -3.6(5) . . . . ?
C21 C26 C31 C30 175.7(3) . . . . ?
C22 N4 C25 C7 176.0(3) . . . . ?
C22 N4 C25 C24 -1.1(3) . . . . ?
C22 C21 C26 C27 -60.2(4) . . . . ?
C22 C21 C26 C31 124.6(3) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C11 N1 C8 C7 -175.4(3) . . . . ?
C11 N1 C8 C9 0.2(3) . . . . ?
C11 C10 C9 C8 1.1(4) . . . . ?
C11 C12 C32 C37 109.0(3) . . . . ?
C11 C12 C32 C33 -73.3(4) . . . . ?
C7 C8 C9 C10 174.5(3) . . . . ?
C7 C1 C6 C5 -179.1(3) . . . . ?
C7 C1 C2 C3 179.5(3) . . . . ?
C7 C25 C24 C23 -175.3(3) . . . . ?
C19 C20 C21 C22 169.1(3) . . . . ?
C19 C20 C21 C26 -4.6(5) . . . . ?
C50 P1 C38 C43 12.4(3) . . . . ?
C50 P1 C38 C39 -168.3(3) . . . . ?
C50 P1 C44 C49 -67.1(3) . . . . ?
C50 P1 C44 C45 110.4(3) . . . . ?
C50 C55 C54 C53 -0.6(5) . . . . ?
C50 C51 C52 C53 -1.2(5) . . . . ?
C10 C11 C12 C13 179.2(3) . . . . ?
C10 C11 C12 C32 3.6(5) . . . . ?
C12 C13 C14 C15 171.3(3) . . . . ?
C12 C11 C10 C9 -179.3(3) . . . . ?
C12 C32 C37 F6 -3.9(4) . . . . ?
C12 C32 C37 C36 176.9(3) . . . . ?
C12 C32 C33 F10 2.2(5) . . . . ?
C12 C32 C33 C34 -176.9(3) . . . . ?
C18 C17 C16 N2 -169.9(3) . . . . ?
C18 C17 C16 C15 4.1(7) . . . . ?
C14 C13 C12 C11 -173.3(3) . . . . ?
C14 C13 C12 C32 2.4(5) . . . . ?
C32 C37 C36 F7 -178.1(3) . . . . ?
C32 C37 C36 C35 0.5(5) . . . . ?
C32 C33 C34 F9 179.1(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C43 C38 C39 C40 -0.1(5) . . . . ?
C43 C42 C41 C40 -0.5(6) . . . . ?
C9 C8 C7 C1 7.1(5) . . . . ?
C9 C8 C7 C25 -171.3(3) . . . . ?
C26 C21 C22 N4 171.4(3) . . . . ?
C26 C21 C22 C23 -7.9(5) . . . . ?
C26 C27 C28 F2 -179.7(3) . . . . ?
C26 C27 C28 C29 2.1(5) . . . . ?
C26 C31 C30 F4 -177.6(3) . . . . ?
C26 C31 C30 C29 1.3(6) . . . . ?
C27 C26 C31 F5 -179.1(3) . . . . ?
C27 C26 C31 C30 0.2(5) . . . . ?
C27 C28 C29 F3 177.6(3) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
C24 C25 C7 C8 173.8(3) . . . . ?
C24 C25 C7 C1 -4.6(5) . . . . ?
C6 C1 C7 C8 -113.8(4) . . . . ?
C6 C1 C7 C25 64.7(4) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C5 C4 C3 0.2(6) . . . . ?
C2 C1 C7 C8 66.8(4) . . . . ?
C2 C1 C7 C25 -114.7(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C56 O1 -180.0(4) . . . . ?
C37 C32 C33 F10 -179.9(3) . . . . ?
C37 C32 C33 C34 1.0(5) . . . . ?
C37 C36 C35 F8 179.3(3) . . . . ?
C37 C36 C35 C34 0.1(5) . . . . ?
C55 C50 C51 C52 1.2(5) . . . . ?
C36 C35 C34 F9 -179.7(3) . . . . ?
C36 C35 C34 C33 -0.1(5) . . . . ?
C33 C32 C37 F6 178.2(3) . . . . ?
C33 C32 C37 C36 -1.0(5) . . . . ?
C45 C44 C49 C48 1.6(5) . . . . ?
C45 C46 C47 C48 0.4(6) . . . . ?
C51 C50 C55 C54 -0.3(5) . . . . ?
C39 C38 C43 C42 -0.7(5) . . . . ?
C31 C26 C27 F1 175.9(3) . . . . ?
C31 C26 C27 C28 -2.0(5) . . . . ?
C31 C30 C29 F3 -179.2(3) . . . . ?
C31 C30 C29 C28 -1.2(6) . . . . ?
C42 C41 C40 C39 -0.3(6) . . . . ?
C4 C3 C56 O1 1.5(7) . . . . ?
C54 C53 C52 C51 0.2(6) . . . . ?
C52 C53 C54 C55 0.6(6) . . . . ?
C56 C3 C4 C5 178.6(4) . . . . ?
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 -0.064 0.121 0.553 11.4 0.0 ?
2 -0.002 0.000 0.000 256.6 43.0 ?
3 0.064 0.879 0.447 11.4 0.0 ?
4 0.405 0.751 0.492 11.1 0.0 ?
5 0.595 0.249 0.508 11.1 0.0 ?
