#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:10:51 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060416.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_7060416
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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 103.160(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6531(6)
_cell_length_b                   32.9883(15)
_cell_length_c                   10.9968(4)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4270
_cell_measurement_theta_min      3.3760
_cell_volume                     5176.0(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00 105.00   1.00    1.50    --   41.23  57.00  90.00   92
  2  ω     86.00 178.00   1.00    2.00    --  106.95  45.00 120.00   92
  3  ω    126.00 152.00   1.00    2.00    --  106.95  61.00   0.00   26
  4  ω     76.00 170.00   1.00    2.00    --  106.95  77.00 150.00   94
  5  ω     29.00  62.00   1.00    2.00    --  106.95 -95.00-150.00   33
  6  ω     44.00  76.00   1.00    1.50    --   41.23 -99.00-180.00   32
  7  ω     50.00 119.00   1.00    2.00    --  106.95-125.00  90.00   69
  8  ω     26.00 109.00   1.00    2.00    --  106.95 -95.00 150.00   83
  9  ω    107.00 178.00   1.00    2.00    --  106.95 125.00-150.00   71
 10  ω    -65.00  31.00   1.00    1.50    --  -41.23  38.00-150.00   96
 11  ω    -66.00 -33.00   1.00    1.50    --  -41.23  38.00 120.00   33
;
_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      -0.0969030000
_diffrn_orient_matrix_UB_12      0.0158524000
_diffrn_orient_matrix_UB_13      0.0102847000
_diffrn_orient_matrix_UB_21      -0.0356611000
_diffrn_orient_matrix_UB_22      -0.0439199000
_diffrn_orient_matrix_UB_23      0.0008766000
_diffrn_orient_matrix_UB_31      0.0318355000
_diffrn_orient_matrix_UB_32      -0.0009057000
_diffrn_orient_matrix_UB_33      0.1433840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21787
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.656
_diffrn_reflns_theta_min         2.679
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50127
_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    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+2.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5289
_reflns_number_total             10148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04953k2.cif
_cod_data_source_block           chd-co-2
_cod_depositor_comments
'Adding full bibliography for 7060413--7060416.cif.'
_cod_database_code               7060416
_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.
;
_shelx_estimated_absorpt_t_max   0.739
_shelx_estimated_absorpt_t_min   0.634
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C13(H13), C23(H23), C52(H52), C10(H10), C56(H56), C3(H3),
 C50(H50), C5(H5), C2(H2), C6(H6), C44(H44), C22(H22), C19(H19), C40(H40),
 C18(H18), C43(H43), C42(H42), C53(H53), C46(H46), C41(H41), C55(H55), C54(H54),
  C38(H38), C49(H49), C48(H48), C47(H47)
;
_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 1.906
_oxdiff_exptl_absorpt_empirical_full_min 0.439
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66541(5) 0.66772(2) 0.55517(7) 0.0398(2) Uani 1 1 d . . . . .
P1 P 0.66496(9) 0.61987(4) 0.41498(13) 0.0447(3) Uani 1 1 d . . . . .
N1 N 0.7063(3) 0.63814(12) 0.7035(4) 0.0430(10) Uani 1 1 d . . . . .
N2 N 0.5390(3) 0.66727(12) 0.5641(4) 0.0394(9) Uani 1 1 d . . . . .
N4 N 0.7886(3) 0.68454(13) 0.5625(4) 0.0448(10) Uani 1 1 d . . . . .
F6 F 0.4485(3) 0.79741(13) 0.5017(4) 0.1097(16) Uani 1 1 d . . . . .
N3 N 0.6423(3) 0.71101(12) 0.4429(4) 0.0449(10) Uani 1 1 d . . . . .
F5 F 0.9663(3) 0.67441(14) 0.9691(4) 0.1039(15) Uani 1 1 d . . . . .
F2 F 1.2258(3) 0.58928(14) 1.0064(4) 0.1198(17) Uani 1 1 d . . . . .
F10 F 0.3315(3) 0.69942(14) 0.1966(4) 0.1096(16) Uani 1 1 d . . . . .
F4 F 0.9912(3) 0.58849(14) 0.6394(4) 0.1105(16) Uani 1 1 d . . . . .
C15 C 0.7984(3) 0.62953(16) 0.7621(4) 0.0454(13) Uani 1 1 d . . . . .
C16 C 0.8783(3) 0.64537(16) 0.7288(5) 0.0466(13) Uani 1 1 d . . . . .
F1 F 1.1320(3) 0.64705(18) 1.1009(4) 0.135(2) Uani 1 1 d . . . . .
C8 C 0.4992(3) 0.64135(16) 0.6372(5) 0.0461(13) Uani 1 1 d . . . . .
C12 C 0.6487(4) 0.61501(16) 0.7624(5) 0.0467(13) Uani 1 1 d . . . . .
C24 C 0.5614(4) 0.72995(16) 0.3819(5) 0.0493(13) Uani 1 1 d . . . . .
C20 C 0.8018(4) 0.71407(15) 0.4794(5) 0.0457(12) Uani 1 1 d . . . . .
C17 C 0.8734(3) 0.67219(16) 0.6325(5) 0.0470(13) Uani 1 1 d . . . . .
F3 F 1.1571(3) 0.56177(16) 0.7731(5) 0.145(2) Uani 1 1 d . . . . .
C14 C 0.7973(4) 0.60059(17) 0.8599(5) 0.0529(14) Uani 1 1 d . . . . .
H14 H 0.849821 0.589654 0.913746 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7162(4) 0.72863(16) 0.4095(5) 0.0466(13) Uani 1 1 d . . . . .
C25 C 0.4770(4) 0.72068(16) 0.4096(5) 0.0492(13) Uani 1 1 d . . . . .
C11 C 0.4664(3) 0.69030(16) 0.4953(5) 0.0470(13) Uani 1 1 d . . . . .
C1 C 0.4981(3) 0.58763(16) 0.7927(5) 0.0468(13) Uani 1 1 d . . . . .
F8 F 0.1761(3) 0.82296(15) 0.2012(6) 0.161(3) Uani 1 1 d . . . . .
C7 C 0.5522(3) 0.61559(16) 0.7292(4) 0.0436(12) Uani 1 1 d . . . . .
C9 C 0.4006(4) 0.64822(18) 0.6107(5) 0.0569(15) Uani 1 1 d . . . . .
H9 H 0.357379 0.634444 0.645473 0.068 Uiso 1 1 calc R U . . .
C51 C 0.5484(4) 0.59752(17) 0.3608(4) 0.0462(13) Uani 1 1 d . . . . .
O1 O 0.2933(4) 0.48110(17) 0.9250(5) 0.1069(19) Uani 1 1 d . . . . .
C13 C 0.7071(4) 0.59199(17) 0.8604(5) 0.0544(14) Uani 1 1 d . . . . .
H13 H 0.686770 0.574315 0.914513 0.065 Uiso 1 1 calc R U . . .
C39 C 0.7032(4) 0.64133(17) 0.2822(5) 0.0495(13) Uani 1 1 d . . . . .
C32 C 0.9718(4) 0.63212(18) 0.8003(5) 0.0523(14) Uani 1 1 d . . . . .
C23 C 0.5872(4) 0.76038(17) 0.3022(5) 0.0579(15) Uani 1 1 d . . . . .
H23 H 0.546427 0.777557 0.248655 0.069 Uiso 1 1 calc R U . . .
C52 C 0.4722(4) 0.62123(18) 0.3056(5) 0.0548(14) Uani 1 1 d . . . . .
H52 H 0.480975 0.648512 0.290295 0.066 Uiso 1 1 calc R U . . .
F7 F 0.3055(3) 0.84677(15) 0.4009(6) 0.152(2) Uani 1 1 d . . . . .
C45 C 0.7399(4) 0.57540(17) 0.4573(5) 0.0519(14) Uani 1 1 d . . . . .
C10 C 0.3815(4) 0.67828(18) 0.5259(6) 0.0613(16) Uani 1 1 d . . . . .
H10 H 0.322646 0.689296 0.493070 0.074 Uiso 1 1 calc R U . . .
F9 F 0.1896(3) 0.74922(18) 0.0968(5) 0.162(2) Uani 1 1 d . . . . .
C4 C 0.3993(4) 0.53437(19) 0.9115(5) 0.0573(15) Uani 1 1 d . . . . .
C56 C 0.5328(4) 0.55658(19) 0.3840(6) 0.0626(16) Uani 1 1 d . . . . .
H56 H 0.582773 0.540130 0.421891 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3890(4) 0.53212(18) 0.7828(6) 0.0665(17) Uani 1 1 d . . . . .
H3 H 0.348820 0.513167 0.735993 0.080 Uiso 1 1 calc R U . . .
C50 C 0.7482(4) 0.55699(18) 0.5716(5) 0.0611(16) Uani 1 1 d . . . . .
H50 H 0.718536 0.568088 0.630132 0.073 Uiso 1 1 calc R U . . .
C26 C 0.3938(4) 0.74669(19) 0.3535(6) 0.0597(16) Uani 1 1 d . . . . .
C5 C 0.4578(4) 0.5624(2) 0.9782(6) 0.0678(18) Uani 1 1 d . . . . .
H5 H 0.465323 0.563531 1.064435 0.081 Uiso 1 1 calc R U . . .
C2 C 0.4396(4) 0.55853(19) 0.7254(5) 0.0626(16) Uani 1 1 d . . . . .
H2 H 0.434015 0.556668 0.639675 0.075 Uiso 1 1 calc R U . . .
C6 C 0.5068(4) 0.58957(19) 0.9190(5) 0.0657(17) Uani 1 1 d . . . . .
H6 H 0.545541 0.609020 0.965750 0.079 Uiso 1 1 calc R U . . .
C44 C 0.7989(4) 0.64737(18) 0.2939(6) 0.0608(16) Uani 1 1 d . . . . .
H44 H 0.840783 0.639294 0.366787 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6824(4) 0.75943(17) 0.3197(5) 0.0577(15) Uani 1 1 d . . . . .
H22 H 0.718512 0.775828 0.280302 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8999(4) 0.72050(18) 0.4997(6) 0.0635(16) Uani 1 1 d . . . . .
H19 H 0.928914 0.738777 0.456299 0.076 Uiso 1 1 calc R U . . .
C35 C 1.1447(4) 0.6039(2) 0.9394(7) 0.079(2) Uani 1 1 d . . . . .
C40 C 0.6423(4) 0.65468(19) 0.1741(5) 0.0621(16) Uani 1 1 d . . . . .
H40 H 0.578025 0.651243 0.164350 0.075 Uiso 1 1 calc R U . . .
C18 C 0.9440(4) 0.69597(19) 0.5917(6) 0.0685(18) Uani 1 1 d . . . . .
H18 H 1.008396 0.694469 0.623505 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3842(5) 0.7849(2) 0.4041(7) 0.0723(19) Uani 1 1 d . . . . .
C27 C 0.3266(5) 0.7355(2) 0.2505(7) 0.078(2) Uani 1 1 d . . . . .
C33 C 1.0242(4) 0.6032(2) 0.7547(6) 0.0672(17) Uani 1 1 d . . . . .
C43 C 0.8324(5) 0.6650(2) 0.2002(6) 0.0718(18) Uani 1 1 d . . . . .
H43 H 0.896590 0.668374 0.208940 0.086 Uiso 1 1 calc R U . . .
C42 C 0.7714(5) 0.6776(2) 0.0936(6) 0.0738(19) Uani 1 1 d . . . . .
H42 H 0.794330 0.689236 0.029611 0.089 Uiso 1 1 calc R U . . .
C53 C 0.3832(4) 0.6048(2) 0.2730(6) 0.0717(19) Uani 1 1 d . . . . .
H53 H 0.332672 0.620951 0.234972 0.086 Uiso 1 1 calc R U . . .
C34 C 1.1091(5) 0.5897(2) 0.8225(8) 0.081(2) Uani 1 1 d . . . . .
C46 C 0.7806(5) 0.55725(19) 0.3691(7) 0.0729(18) Uani 1 1 d . . . . .
H46 H 0.773457 0.568804 0.290362 0.087 Uiso 1 1 calc R U . . .
C41 C 0.6766(5) 0.6731(2) 0.0805(6) 0.0733(19) Uani 1 1 d . . . . .
H41 H 0.635411 0.682433 0.008741 0.088 Uiso 1 1 calc R U . . .
C55 C 0.4436(5) 0.5407(2) 0.3508(6) 0.0755(19) Uani 1 1 d . . . . .
H55 H 0.433951 0.513434 0.365363 0.091 Uiso 1 1 calc R U . . .
C37 C 1.0119(4) 0.6461(2) 0.9169(6) 0.0669(17) Uani 1 1 d . . . . .
C54 C 0.3692(5) 0.5645(2) 0.2969(7) 0.080(2) Uani 1 1 d . . . . .
H54 H 0.309128 0.553594 0.276305 0.096 Uiso 1 1 calc R U . . .
C30 C 0.3116(5) 0.8099(2) 0.3529(9) 0.094(3) Uani 1 1 d . . . . .
C36 C 1.0964(5) 0.6327(3) 0.9868(6) 0.080(2) Uani 1 1 d . . . . .
C38 C 0.3467(5) 0.5063(2) 0.9749(7) 0.079(2) Uani 1 1 d . . . . .
H38 H 0.356270 0.508531 1.061176 0.095 Uiso 1 1 calc R U . . .
C29 C 0.2475(5) 0.7985(3) 0.2546(9) 0.100(3) Uani 1 1 d . . . . .
C49 C 0.8010(5) 0.5218(2) 0.5996(7) 0.084(2) Uani 1 1 d . . . . .
H49 H 0.808060 0.509881 0.677752 0.101 Uiso 1 1 calc R U . . .
C48 C 0.8424(5) 0.5049(2) 0.5129(9) 0.099(3) Uani 1 1 d . . . . .
H48 H 0.877889 0.481408 0.532789 0.119 Uiso 1 1 calc R U . . .
C28 C 0.2518(5) 0.7617(3) 0.1988(8) 0.100(3) Uani 1 1 d . . . . .
C47 C 0.8326(6) 0.5216(2) 0.3984(9) 0.101(3) Uani 1 1 d . . . . .
H47 H 0.860262 0.509404 0.339447 0.121 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 P1 100.65(13) . . ?
N2 Co1 P1 100.66(13) . . ?
N2 Co1 N1 94.25(17) . . ?
N4 Co1 P1 95.27(14) . . ?
N4 Co1 N1 90.14(17) . . ?
N4 Co1 N2 162.38(19) . . ?
N3 Co1 P1 96.55(14) . . ?
N3 Co1 N1 160.98(18) . . ?
N3 Co1 N2 90.48(18) . . ?
N3 Co1 N4 80.19(18) . . ?
C51 P1 Co1 111.71(17) . . ?
C39 P1 Co1 109.25(18) . . ?
C39 P1 C51 109.3(2) . . ?
C39 P1 C45 103.9(3) . . ?
C45 P1 Co1 119.37(18) . . ?
C45 P1 C51 102.8(3) . . ?
C15 N1 Co1 126.5(3) . . ?
C15 N1 C12 107.4(4) . . ?
C12 N1 Co1 125.3(3) . . ?
C8 N2 Co1 125.7(3) . . ?
C11 N2 Co1 127.7(3) . . ?
C11 N2 C8 106.4(4) . . ?
C20 N4 Co1 117.4(3) . . ?
C17 N4 Co1 132.8(4) . . ?
C17 N4 C20 109.7(4) . . ?
C24 N3 Co1 132.7(4) . . ?
C21 N3 Co1 118.2(3) . . ?
C21 N3 C24 109.1(4) . . ?
N1 C15 C16 125.7(5) . . ?
N1 C15 C14 107.9(4) . . ?
C16 C15 C14 126.4(4) . . ?
C15 C16 C32 118.5(5) . . ?
C17 C16 C15 122.8(4) . . ?
C17 C16 C32 118.8(5) . . ?
N2 C8 C7 123.4(4) . . ?
N2 C8 C9 108.8(5) . . ?
C7 C8 C9 127.6(5) . . ?
N1 C12 C13 108.4(4) . . ?
C7 C12 N1 124.1(5) . . ?
C7 C12 C13 127.5(5) . . ?
N3 C24 C25 120.7(5) . . ?
N3 C24 C23 107.4(5) . . ?
C25 C24 C23 131.7(5) . . ?
N4 C20 C21 111.3(5) . . ?
N4 C20 C19 106.9(5) . . ?
C21 C20 C19 141.7(5) . . ?
N4 C17 C16 120.7(5) . . ?
N4 C17 C18 106.6(5) . . ?
C16 C17 C18 132.3(5) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 C15 108.6(5) . . ?
C13 C14 H14 125.7 . . ?
N3 C21 C20 112.1(4) . . ?
N3 C21 C22 108.8(5) . . ?
C20 C21 C22 138.8(5) . . ?
C24 C25 C11 123.3(5) . . ?
C24 C25 C26 118.0(5) . . ?
C11 C25 C26 118.5(5) . . ?
N2 C11 C25 124.7(5) . . ?
N2 C11 C10 108.9(5) . . ?
C25 C11 C10 126.5(5) . . ?
C2 C1 C7 120.7(5) . . ?
C6 C1 C7 120.7(5) . . ?
C6 C1 C2 118.6(5) . . ?
C8 C7 C1 116.4(5) . . ?
C12 C7 C8 124.3(5) . . ?
C12 C7 C1 119.4(5) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 C8 107.5(5) . . ?
C10 C9 H9 126.3 . . ?
C52 C51 P1 121.0(4) . . ?
C52 C51 C56 118.4(5) . . ?
C56 C51 P1 120.5(4) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 C12 107.7(5) . . ?
C14 C13 H13 126.2 . . ?
C44 C39 P1 117.9(4) . . ?
C40 C39 P1 123.8(4) . . ?
C40 C39 C44 118.2(5) . . ?
C33 C32 C16 122.1(5) . . ?
C37 C32 C16 123.2(6) . . ?
C37 C32 C33 114.6(5) . . ?
C24 C23 H23 126.3 . . ?
C22 C23 C24 107.5(5) . . ?
C22 C23 H23 126.3 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C50 C45 P1 120.7(4) . . ?
C50 C45 C46 119.1(6) . . ?
C46 C45 P1 119.9(5) . . ?
C11 C10 H10 125.8 . . ?
C9 C10 C11 108.4(5) . . ?
C9 C10 H10 125.8 . . ?
C3 C4 C38 119.9(6) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 C38 120.3(6) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.1(6) . . ?
C55 C56 H56 119.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C45 C50 H50 120.0 . . ?
C45 C50 C49 120.0(6) . . ?
C49 C50 H50 120.0 . . ?
C31 C26 C25 119.8(5) . . ?
C27 C26 C25 123.2(6) . . ?
C27 C26 C31 116.9(6) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C2 C3 121.6(6) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C1 C6 C5 120.2(6) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.1(6) . . ?
C43 C44 H44 119.4 . . ?
C21 C22 H22 126.4 . . ?
C23 C22 C21 107.3(5) . . ?
C23 C22 H22 126.4 . . ?
C20 C19 H19 125.5 . . ?
C18 C19 C20 109.0(5) . . ?
C18 C19 H19 125.5 . . ?
F2 C35 C34 120.0(7) . . ?
F2 C35 C36 121.1(7) . . ?
C34 C35 C36 118.9(6) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(6) . . ?
C41 C40 H40 119.8 . . ?
C17 C18 H18 126.1 . . ?
C19 C18 C17 107.8(5) . . ?
C19 C18 H18 126.1 . . ?
F6 C31 C26 119.1(6) . . ?
F6 C31 C30 119.5(7) . . ?
C30 C31 C26 121.4(7) . . ?
F10 C27 C26 120.3(6) . . ?
F10 C27 C28 118.8(7) . . ?
C26 C27 C28 121.0(7) . . ?
F4 C33 C32 118.8(5) . . ?
F4 C33 C34 118.9(6) . . ?
C34 C33 C32 122.4(6) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(6) . . ?
C42 C43 H43 120.1 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.5(6) . . ?
C41 C42 H42 119.8 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
F3 C34 C35 119.7(7) . . ?
F3 C34 C33 119.7(7) . . ?
C35 C34 C33 120.6(7) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(7) . . ?
C47 C46 H46 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C56 C55 H55 119.6 . . ?
C54 C55 C56 120.8(6) . . ?
C54 C55 H55 119.6 . . ?
F5 C37 C32 118.9(6) . . ?
F5 C37 C36 117.1(6) . . ?
C32 C37 C36 124.0(7) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 119.9(6) . . ?
C55 C54 H54 120.0 . . ?
F7 C30 C31 120.2(8) . . ?
C29 C30 F7 119.1(8) . . ?
C29 C30 C31 120.7(8) . . ?
F1 C36 C35 118.9(6) . . ?
F1 C36 C37 121.5(7) . . ?
C35 C36 C37 119.5(6) . . ?
O1 C38 C4 125.5(7) . . ?
O1 C38 H38 117.2 . . ?
C4 C38 H38 117.2 . . ?
F8 C29 C28 116.6(8) . . ?
C30 C29 F8 121.7(9) . . ?
C30 C29 C28 121.7(7) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.2(7) . . ?
C48 C49 H49 119.9 . . ?
C49 C48 H48 119.5 . . ?
C47 C48 C49 121.0(7) . . ?
C47 C48 H48 119.5 . . ?
F9 C28 C27 117.9(9) . . ?
F9 C28 C29 123.8(8) . . ?
C29 C28 C27 118.3(7) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(8) . . ?
C48 C47 H47 120.2 . . ?
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 2.2052(16) . ?
Co1 N1 1.878(4) . ?
Co1 N2 1.878(4) . ?
Co1 N4 1.872(4) . ?
Co1 N3 1.867(4) . ?
P1 C51 1.831(5) . ?
P1 C39 1.822(5) . ?
P1 C45 1.828(6) . ?
N1 C15 1.386(6) . ?
N1 C12 1.401(6) . ?
N2 C8 1.390(6) . ?
N2 C11 1.383(6) . ?
N4 C20 1.379(6) . ?
N4 C17 1.366(6) . ?
F6 C31 1.322(7) . ?
N3 C24 1.373(6) . ?
N3 C21 1.351(6) . ?
F5 C37 1.351(7) . ?
F2 C35 1.336(7) . ?
F10 C27 1.340(8) . ?
F4 C33 1.341(7) . ?
C15 C16 1.405(7) . ?
C15 C14 1.441(7) . ?
C16 C17 1.369(7) . ?
C16 C32 1.482(7) . ?
F1 C36 1.332(7) . ?
C8 C7 1.410(7) . ?
C8 C9 1.425(7) . ?
C12 C7 1.378(7) . ?
C12 C13 1.432(7) . ?
C24 C25 1.374(7) . ?
C24 C23 1.438(7) . ?
C20 C21 1.398(7) . ?
C20 C19 1.420(7) . ?
C17 C18 1.449(7) . ?
F3 C34 1.347(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.352(7) . ?
C21 C22 1.425(7) . ?
C25 C11 1.409(7) . ?
C25 C26 1.504(7) . ?
C11 C10 1.417(7) . ?
C1 C7 1.490(7) . ?
C1 C2 1.384(7) . ?
C1 C6 1.367(7) . ?
F8 C29 1.346(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.346(7) . ?
C51 C52 1.386(7) . ?
C51 C56 1.403(7) . ?
O1 C38 1.187(7) . ?
C13 H13 0.9300 . ?
C39 C44 1.394(7) . ?
C39 C40 1.386(7) . ?
C32 C33 1.387(8) . ?
C32 C37 1.363(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.365(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(7) . ?
F7 C30 1.337(9) . ?
C45 C50 1.376(8) . ?
C45 C46 1.385(8) . ?
C10 H10 0.9300 . ?
F9 C28 1.339(8) . ?
C4 C3 1.391(8) . ?
C4 C5 1.356(8) . ?
C4 C38 1.478(8) . ?
C56 H56 0.9300 . ?
C56 C55 1.378(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.388(8) . ?
C26 C31 1.399(8) . ?
C26 C27 1.371(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(8) . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.368(8) . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.340(8) . ?
C35 C34 1.356(10) . ?
C35 C36 1.358(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(8) . ?
C18 H18 0.9300 . ?
C31 C30 1.362(9) . ?
C27 C28 1.410(9) . ?
C33 C34 1.372(8) . ?
C43 H43 0.9300 . ?
C43 C42 1.367(8) . ?
C42 H42 0.9300 . ?
C42 C41 1.371(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.379(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.399(9) . ?
C41 H41 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.365(9) . ?
C37 C36 1.372(8) . ?
C54 H54 0.9300 . ?
C30 C29 1.315(11) . ?
C38 H38 0.9300 . ?
C29 C28 1.367(11) . ?
C49 H49 0.9300 . ?
C49 C48 1.361(10) . ?
C48 H48 0.9300 . ?
C48 C47 1.352(10) . ?
C47 H47 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 C51 C52 58.7(5) . . . . ?
Co1 P1 C51 C56 -115.8(4) . . . . ?
Co1 P1 C39 C44 78.7(5) . . . . ?
Co1 P1 C39 C40 -96.4(5) . . . . ?
Co1 P1 C45 C50 41.9(5) . . . . ?
Co1 P1 C45 C46 -145.3(4) . . . . ?
Co1 N1 C15 C16 7.9(8) . . . . ?
Co1 N1 C15 C14 -170.3(4) . . . . ?
Co1 N1 C12 C7 -9.9(7) . . . . ?
Co1 N1 C12 C13 170.7(3) . . . . ?
Co1 N2 C8 C7 9.7(7) . . . . ?
Co1 N2 C8 C9 -175.3(3) . . . . ?
Co1 N2 C11 C25 -4.1(8) . . . . ?
Co1 N2 C11 C10 176.0(4) . . . . ?
Co1 N4 C20 C21 5.0(6) . . . . ?
Co1 N4 C20 C19 -177.8(4) . . . . ?
Co1 N4 C17 C16 -8.5(8) . . . . ?
Co1 N4 C17 C18 177.7(4) . . . . ?
Co1 N3 C24 C25 7.6(8) . . . . ?
Co1 N3 C24 C23 -177.2(4) . . . . ?
Co1 N3 C21 C20 -7.7(6) . . . . ?
Co1 N3 C21 C22 177.4(3) . . . . ?
P1 Co1 N1 C15 83.9(4) . . . . ?
P1 Co1 N1 C12 -84.3(4) . . . . ?
P1 Co1 N2 C8 84.4(4) . . . . ?
P1 Co1 N2 C11 -91.4(4) . . . . ?
P1 Co1 N4 C20 88.6(4) . . . . ?
P1 Co1 N4 C17 -88.1(5) . . . . ?
P1 Co1 N3 C24 93.3(5) . . . . ?
P1 Co1 N3 C21 -86.0(4) . . . . ?
P1 C51 C52 C53 -175.3(4) . . . . ?
P1 C51 C56 C55 175.4(5) . . . . ?
P1 C39 C44 C43 -177.1(5) . . . . ?
P1 C39 C40 C41 175.7(5) . . . . ?
P1 C45 C50 C49 176.2(5) . . . . ?
P1 C45 C46 C47 -175.5(5) . . . . ?
N1 Co1 N2 C8 -17.3(4) . . . . ?
N1 Co1 N2 C11 167.0(4) . . . . ?
N1 Co1 N4 C20 -170.7(4) . . . . ?
N1 Co1 N4 C17 12.6(5) . . . . ?
N1 Co1 N3 C24 -112.0(6) . . . . ?
N1 Co1 N3 C21 68.6(7) . . . . ?
N1 C15 C16 C17 0.7(9) . . . . ?
N1 C15 C16 C32 -178.7(5) . . . . ?
N1 C15 C14 C13 0.0(6) . . . . ?
N1 C12 C7 C8 -4.2(8) . . . . ?
N1 C12 C7 C1 175.9(5) . . . . ?
N1 C12 C13 C14 -0.6(6) . . . . ?
N2 Co1 N1 C15 -174.4(4) . . . . ?
N2 Co1 N1 C12 17.4(4) . . . . ?
N2 Co1 N4 C20 -66.0(7) . . . . ?
N2 Co1 N4 C17 117.3(7) . . . . ?
N2 Co1 N3 C24 -7.5(5) . . . . ?
N2 Co1 N3 C21 173.2(4) . . . . ?
N2 C8 C7 C12 4.3(8) . . . . ?
N2 C8 C7 C1 -175.7(5) . . . . ?
N2 C8 C9 C10 -1.6(6) . . . . ?
N2 C11 C10 C9 -0.6(7) . . . . ?
N4 Co1 N1 C15 -11.5(4) . . . . ?
N4 Co1 N1 C12 -179.7(4) . . . . ?
N4 Co1 N2 C8 -121.4(6) . . . . ?
N4 Co1 N2 C11 62.9(8) . . . . ?
N4 Co1 N3 C24 -172.5(5) . . . . ?
N4 Co1 N3 C21 8.2(4) . . . . ?
N4 C20 C21 N3 1.6(6) . . . . ?
N4 C20 C21 C22 174.3(6) . . . . ?
N4 C20 C19 C18 -0.2(7) . . . . ?
N4 C17 C18 C19 -1.0(7) . . . . ?
F6 C31 C30 F7 0.1(12) . . . . ?
F6 C31 C30 C29 178.9(8) . . . . ?
N3 Co1 N1 C15 -70.4(7) . . . . ?
N3 Co1 N1 C12 121.3(6) . . . . ?
N3 Co1 N2 C8 -178.9(4) . . . . ?
N3 Co1 N2 C11 5.4(4) . . . . ?
N3 Co1 N4 C20 -7.1(4) . . . . ?
N3 Co1 N4 C17 176.2(5) . . . . ?
N3 C24 C25 C11 -3.5(9) . . . . ?
N3 C24 C25 C26 171.2(5) . . . . ?
N3 C24 C23 C22 -1.3(7) . . . . ?
N3 C21 C22 C23 1.3(6) . . . . ?
F5 C37 C36 F1 -0.1(11) . . . . ?
F5 C37 C36 C35 179.2(7) . . . . ?
F2 C35 C34 F3 -1.9(12) . . . . ?
F2 C35 C34 C33 177.3(6) . . . . ?
F2 C35 C36 F1 1.4(12) . . . . ?
F2 C35 C36 C37 -177.9(6) . . . . ?
F10 C27 C28 F9 -0.8(11) . . . . ?
F10 C27 C28 C29 -180.0(8) . . . . ?
F4 C33 C34 F3 -0.7(11) . . . . ?
F4 C33 C34 C35 -180.0(7) . . . . ?
C15 N1 C12 C7 -180.0(5) . . . . ?
C15 N1 C12 C13 0.6(6) . . . . ?
C15 C16 C17 N4 -0.8(8) . . . . ?
C15 C16 C17 C18 171.2(6) . . . . ?
C15 C16 C32 C33 101.5(7) . . . . ?
C15 C16 C32 C37 -76.3(8) . . . . ?
C15 C14 C13 C12 0.4(7) . . . . ?
C16 C15 C14 C13 -178.1(5) . . . . ?
C16 C17 C18 C19 -173.7(6) . . . . ?
C16 C32 C33 F4 3.7(10) . . . . ?
C16 C32 C33 C34 -177.4(6) . . . . ?
C16 C32 C37 F5 -2.3(10) . . . . ?
C16 C32 C37 C36 176.8(6) . . . . ?
C8 N2 C11 C25 179.5(5) . . . . ?
C8 N2 C11 C10 -0.4(6) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C12 N1 C15 C16 177.8(5) . . . . ?
C12 N1 C15 C14 -0.4(6) . . . . ?
C24 N3 C21 C20 172.8(4) . . . . ?
C24 N3 C21 C22 -2.1(6) . . . . ?
C24 C25 C11 N2 2.1(9) . . . . ?
C24 C25 C11 C10 -178.1(6) . . . . ?
C24 C25 C26 C31 -77.3(8) . . . . ?
C24 C25 C26 C27 100.4(7) . . . . ?
C24 C23 C22 C21 0.1(7) . . . . ?
C20 N4 C17 C16 174.6(5) . . . . ?
C20 N4 C17 C18 0.8(6) . . . . ?
C20 C21 C22 C23 -171.6(7) . . . . ?
C20 C19 C18 C17 0.7(7) . . . . ?
C17 N4 C20 C21 -177.6(4) . . . . ?
C17 N4 C20 C19 -0.4(6) . . . . ?
C17 C16 C32 C33 -78.0(8) . . . . ?
C17 C16 C32 C37 104.3(7) . . . . ?
C14 C15 C16 C17 178.5(5) . . . . ?
C14 C15 C16 C32 -0.9(9) . . . . ?
C21 N3 C24 C25 -173.0(5) . . . . ?
C21 N3 C24 C23 2.1(6) . . . . ?
C21 C20 C19 C18 175.5(7) . . . . ?
C25 C24 C23 C22 173.1(6) . . . . ?
C25 C11 C10 C9 179.5(5) . . . . ?
C25 C26 C31 F6 -0.6(10) . . . . ?
C25 C26 C31 C30 177.5(6) . . . . ?
C25 C26 C27 F10 1.9(10) . . . . ?
C25 C26 C27 C28 -177.6(6) . . . . ?
C11 N2 C8 C7 -173.9(5) . . . . ?
C11 N2 C8 C9 1.1(6) . . . . ?
C11 C25 C26 C31 97.6(7) . . . . ?
C11 C25 C26 C27 -84.7(8) . . . . ?
F8 C29 C28 F9 -0.4(13) . . . . ?
F8 C29 C28 C27 178.7(7) . . . . ?
C7 C8 C9 C10 173.2(5) . . . . ?
C7 C12 C13 C14 180.0(5) . . . . ?
C7 C1 C2 C3 179.7(5) . . . . ?
C7 C1 C6 C5 -178.2(6) . . . . ?
C9 C8 C7 C12 -169.7(5) . . . . ?
C9 C8 C7 C1 10.2(8) . . . . ?
C51 P1 C39 C44 -158.9(5) . . . . ?
C51 P1 C39 C40 26.0(6) . . . . ?
C51 P1 C45 C50 -82.4(5) . . . . ?
C51 P1 C45 C46 90.5(5) . . . . ?
C51 C52 C53 C54 0.9(9) . . . . ?
C51 C56 C55 C54 -1.0(10) . . . . ?
C13 C12 C7 C8 175.1(5) . . . . ?
C13 C12 C7 C1 -4.8(8) . . . . ?
C39 P1 C51 C52 -62.3(5) . . . . ?
C39 P1 C51 C56 123.2(5) . . . . ?
C39 P1 C45 C50 163.8(5) . . . . ?
C39 P1 C45 C46 -23.4(5) . . . . ?
C39 C44 C43 C42 1.1(10) . . . . ?
C39 C40 C41 C42 1.1(10) . . . . ?
C32 C16 C17 N4 178.6(5) . . . . ?
C32 C16 C17 C18 -9.4(10) . . . . ?
C32 C33 C34 F3 -179.6(6) . . . . ?
C32 C33 C34 C35 1.1(12) . . . . ?
C32 C37 C36 F1 -179.2(7) . . . . ?
C32 C37 C36 C35 0.1(12) . . . . ?
C23 C24 C25 C11 -177.3(6) . . . . ?
C23 C24 C25 C26 -2.6(10) . . . . ?
C52 C51 C56 C55 0.8(9) . . . . ?
C52 C53 C54 C55 -1.1(11) . . . . ?
F7 C30 C29 F8 0.0(13) . . . . ?
F7 C30 C29 C28 177.7(8) . . . . ?
C45 P1 C51 C52 -172.2(4) . . . . ?
C45 P1 C51 C56 13.3(5) . . . . ?
C45 P1 C39 C44 -49.7(5) . . . . ?
C45 P1 C39 C40 135.2(5) . . . . ?
C45 C50 C49 C48 -1.9(11) . . . . ?
C45 C46 C47 C48 0.3(12) . . . . ?
C4 C3 C2 C1 -1.6(10) . . . . ?
C4 C5 C6 C1 -1.5(10) . . . . ?
C56 C51 C52 C53 -0.7(8) . . . . ?
C56 C55 C54 C53 1.2(11) . . . . ?
C3 C4 C5 C6 1.1(10) . . . . ?
C3 C4 C38 O1 -0.9(11) . . . . ?
C50 C45 C46 C47 -2.5(10) . . . . ?
C50 C49 C48 C47 -0.4(13) . . . . ?
C26 C25 C11 N2 -172.6(5) . . . . ?
C26 C25 C11 C10 7.3(9) . . . . ?
C26 C31 C30 F7 -178.0(7) . . . . ?
C26 C31 C30 C29 0.8(13) . . . . ?
C26 C27 C28 F9 178.8(7) . . . . ?
C26 C27 C28 C29 -0.4(12) . . . . ?
C5 C4 C3 C2 0.4(10) . . . . ?
C5 C4 C38 O1 179.1(7) . . . . ?
C2 C1 C7 C8 61.7(7) . . . . ?
C2 C1 C7 C12 -118.3(6) . . . . ?
C2 C1 C6 C5 0.4(9) . . . . ?
C6 C1 C7 C8 -119.7(6) . . . . ?
C6 C1 C7 C12 60.2(7) . . . . ?
C6 C1 C2 C3 1.1(9) . . . . ?
C44 C39 C40 C41 0.6(9) . . . . ?
C44 C43 C42 C41 0.7(11) . . . . ?
C19 C20 C21 N3 -174.0(7) . . . . ?
C19 C20 C21 C22 -1.3(13) . . . . ?
C40 C39 C44 C43 -1.8(9) . . . . ?
C31 C26 C27 F10 179.6(6) . . . . ?
C31 C26 C27 C28 0.1(10) . . . . ?
C31 C30 C29 F8 -178.8(7) . . . . ?
C31 C30 C29 C28 -1.2(14) . . . . ?
C27 C26 C31 F6 -178.4(6) . . . . ?
C27 C26 C31 C30 -0.3(10) . . . . ?
C33 C32 C37 F5 179.8(6) . . . . ?
C33 C32 C37 C36 -1.1(10) . . . . ?
C43 C42 C41 C40 -1.8(11) . . . . ?
C34 C35 C36 F1 -179.1(7) . . . . ?
C34 C35 C36 C37 1.6(12) . . . . ?
C46 C45 C50 C49 3.3(9) . . . . ?
C37 C32 C33 F4 -178.4(6) . . . . ?
C37 C32 C33 C34 0.5(10) . . . . ?
C30 C29 C28 F9 -178.2(8) . . . . ?
C30 C29 C28 C27 1.0(14) . . . . ?
C36 C35 C34 F3 178.6(7) . . . . ?
C36 C35 C34 C33 -2.2(12) . . . . ?
C38 C4 C3 C2 -179.5(6) . . . . ?
C38 C4 C5 C6 -179.0(6) . . . . ?
C49 C48 C47 C46 1.2(13) . . . . ?
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 0.500 491.3 64.1 ?
2 0.000 0.500 0.000 491.3 64.1 ?
