#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:55:50 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707696.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_7707696
loop_
_publ_author_name
'Suenaga, Yusaku'
'Mibu, Takuto'
'Okubo, Takashi'
'Maekawa, Masahiko'
'Kuroda-Sowa, Takayoshi'
'Sugimoto, Kunihisa'
_publ_section_title
;
 Dinuclear cobalt complexes with a redox active biphenyl bridging ligand
 [Co₂(BP)(tqa)₂](PF₆)₂
 (H₄BP = 4,4'-bis(3-tert-butyl-1,2-catechol), tqa =
 tris(2-quinolylmethyl)amine): structure and magnetic properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9833
_journal_page_last               9841
_journal_paper_doi               10.1039/d1dt00995h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C80 H70 Co2 N8 O4, 2(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C98 H106 Co2 F12 N8 O10 P2'
_chemical_formula_weight         1963.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.376(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2480(3)
_cell_length_b                   41.0134(12)
_cell_length_c                   12.2659(5)
_cell_measurement_reflns_used    10791
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3690
_cell_measurement_theta_min      1.9810
_cell_volume                     4526.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  24.92   0.38   79.79    --   16.00 -82.00  90.00   84
  2  ω    -57.00  28.12   0.38   79.79    --   16.00 -57.00-180.00  224
  3  ω    -16.00  38.34   0.38   79.79    --   16.00  82.00 -30.00  143
  4  ω    -48.00 -15.70   0.38   79.79    --   16.00  38.00  30.00   85
  5  ω     -2.00  95.28   0.38   79.79    --   16.00  38.00  30.00  256
  6  ω     -8.00  58.12   0.38   79.79    --   16.00 -77.00 150.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0046785000
_diffrn_orient_matrix_UB_12      -0.0047044000
_diffrn_orient_matrix_UB_13      -0.0564258000
_diffrn_orient_matrix_UB_21      -0.0149573000
_diffrn_orient_matrix_UB_22      0.0163855000
_diffrn_orient_matrix_UB_23      -0.0174366000
_diffrn_orient_matrix_UB_31      0.0771938000
_diffrn_orient_matrix_UB_32      0.0028801000
_diffrn_orient_matrix_UB_33      0.0071936000
_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  0.0901
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32482
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.975
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       needle
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10397
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0636
_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)+(0.1075P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6921
_reflns_number_total             10397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00995h2.cif
_cod_data_source_block           m7-41-l3tqapf6-ace-hex-2mm-r.t.
_cod_depositor_comments
'Adding full bibliography for 7707696--7707697.cif.'
_cod_database_code               7707696
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C82 H82 N8 O6 P2 F12 Co2'
_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   0.990
_shelx_estimated_absorpt_t_min   0.791
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1A-F1A \\sim P1B-F1B
 with sigma of 0.02
 P1A-F2A \\sim P1B-F2B
 with sigma of 0.02
 P1A-F4A \\sim F4B-P1B
 with sigma of 0.02
 P1A-F5A \\sim F5B-P1B
 with sigma of 0.02
 P1A-F6A \\sim P1B-F6B
 with sigma of 0.02
 P1A-F1A \\sim P1A-F2A \\sim P1A-F3A \\sim P1A-F4A \\sim P1A-F5A \\sim P1A-F6A
 with sigma of 0.02
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.02
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.02
 C7A-C10A \\sim C7B-C10B
 with sigma of 0.02
 C7A-C8A \\sim C7A-C9A \\sim C7A-C10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1A \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(P1B) = Uanis(F1B) = Uanis(F2B) = Uanis(F3B) = Uanis(F4B) = Uanis(F5B) =
Uanis(F6B)
Uanis(C7A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A)
Uanis(C7B) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B)
4. Rigid body (RIGU) restrains
 P1A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(C7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=
 Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(2)
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C30(H30A,H30B), C40(H40A,H40B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C37(H37), C38(H38)
6.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C8B(H8BA,H8BB,
 H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C41(H41A,H41B,H41C),
 C43(H43A,H43B,H43C)
;
_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 5.493
_oxdiff_exptl_absorpt_empirical_full_min 0.435
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.43413(4) 0.38353(2) 0.27832(4) 0.01984(13) Uani 1 1 d . . . . .
O1 O 0.5403(2) 0.36699(5) 0.44385(18) 0.0215(5) Uani 1 1 d . . . . .
O2 O 0.4600(2) 0.33648(5) 0.25081(18) 0.0218(5) Uani 1 1 d . . . . .
N1 N 0.4227(3) 0.43197(6) 0.3363(2) 0.0234(6) Uani 1 1 d . . . . .
N2 N 0.2294(3) 0.38174(6) 0.3459(2) 0.0258(6) Uani 1 1 d . . . . .
N3 N 0.6386(3) 0.40480(6) 0.2457(2) 0.0222(6) Uani 1 1 d . . . . .
N4 N 0.3200(3) 0.40459(6) 0.1217(2) 0.0204(6) Uani 1 1 d . . . . .
C1 C 0.5032(3) 0.31884(7) 0.3398(3) 0.0201(7) Uani 1 1 d . . . . .
C2 C 0.5085(3) 0.28540(7) 0.3390(3) 0.0219(7) Uani 1 1 d . . . . .
H2 H 0.480164 0.274097 0.269711 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5556(4) 0.26741(7) 0.4399(3) 0.0234(7) Uani 1 1 d . . . . .
C4 C 0.5983(4) 0.28541(7) 0.5429(3) 0.0274(7) Uani 1 1 d . . . . .
H4 H 0.631995 0.273303 0.609996 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5942(4) 0.31821(7) 0.5516(3) 0.0251(7) Uani 1 1 d . . . . .
C6 C 0.5463(3) 0.33669(7) 0.4484(3) 0.0194(6) Uani 1 1 d . . . . .
C7A C 0.6178(14) 0.3365(3) 0.6653(11) 0.0363(19) Uani 0.470(19) 1 d D . P A 3
C8A C 0.6444(17) 0.3130(2) 0.7658(7) 0.0363(19) Uani 0.470(19) 1 d D . P A 3
H8AA H 0.664927 0.325593 0.835626 0.054 Uiso 0.470(19) 1 calc R U P A 3
H8AB H 0.729515 0.298932 0.764241 0.054 Uiso 0.470(19) 1 calc R U P A 3
H8AC H 0.555708 0.299555 0.761578 0.054 Uiso 0.470(19) 1 calc R U P A 3
C9A C 0.7504(16) 0.3601(3) 0.6808(9) 0.0363(19) Uani 0.470(19) 1 d D . P A 3
H9AA H 0.769546 0.369664 0.755930 0.054 Uiso 0.470(19) 1 calc R U P A 3
H9AB H 0.727466 0.377459 0.624532 0.054 Uiso 0.470(19) 1 calc R U P A 3
H9AC H 0.838693 0.348160 0.671657 0.054 Uiso 0.470(19) 1 calc R U P A 3
C10A C 0.4735(14) 0.3560(2) 0.6642(9) 0.0363(19) Uani 0.470(19) 1 d D . P A 3
H10A H 0.489277 0.370072 0.730608 0.054 Uiso 0.470(19) 1 calc R U P A 3
H10B H 0.391898 0.340859 0.664849 0.054 Uiso 0.470(19) 1 calc R U P A 3
H10C H 0.448330 0.369540 0.596513 0.054 Uiso 0.470(19) 1 calc R U P A 3
C7B C 0.6440(12) 0.3352(3) 0.6625(11) 0.0374(17) Uani 0.530(19) 1 d D . P A 4
C8B C 0.7162(14) 0.31149(18) 0.7565(7) 0.0374(17) Uani 0.530(19) 1 d D . P A 4
H8BA H 0.756873 0.323801 0.825267 0.056 Uiso 0.530(19) 1 calc R U P A 4
H8BB H 0.796449 0.299505 0.734292 0.056 Uiso 0.530(19) 1 calc R U P A 4
H8BC H 0.641324 0.296054 0.770021 0.056 Uiso 0.530(19) 1 calc R U P A 4
C9B C 0.7665(13) 0.3604(3) 0.6582(8) 0.0374(17) Uani 0.530(19) 1 d D . P A 4
H9BA H 0.792372 0.372289 0.729302 0.056 Uiso 0.530(19) 1 calc R U P A 4
H9BB H 0.730203 0.375736 0.596761 0.056 Uiso 0.530(19) 1 calc R U P A 4
H9BC H 0.854725 0.349093 0.645757 0.056 Uiso 0.530(19) 1 calc R U P A 4
C10B C 0.5115(12) 0.3511(2) 0.6947(8) 0.0374(17) Uani 0.530(19) 1 d D . P A 4
H10D H 0.543968 0.361616 0.768142 0.056 Uiso 0.530(19) 1 calc R U P A 4
H10E H 0.436470 0.334550 0.698258 0.056 Uiso 0.530(19) 1 calc R U P A 4
H10F H 0.468556 0.367584 0.638522 0.056 Uiso 0.530(19) 1 calc R U P A 4
C11 C 0.1234(4) 0.35805(8) 0.3362(3) 0.0300(8) Uani 1 1 d . . . . .
C12 C 0.1285(4) 0.33065(9) 0.2702(3) 0.0359(9) Uani 1 1 d . . . . .
H12 H 0.203586 0.328891 0.229182 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0258(4) 0.30617(10) 0.2642(4) 0.0471(10) Uani 1 1 d . . . . .
H13 H 0.030780 0.287482 0.219420 0.057 Uiso 1 1 calc R U . . .
C14 C -0.0860(4) 0.30853(11) 0.3232(4) 0.0529(12) Uani 1 1 d . . . . .
H14 H -0.155541 0.291273 0.319366 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0960(4) 0.33522(11) 0.3859(4) 0.0512(12) Uani 1 1 d . . . . .
H15 H -0.173955 0.336711 0.424229 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0070(4) 0.36068(9) 0.3950(3) 0.0381(9) Uani 1 1 d . . . . .
C17 C 0.0030(4) 0.38897(10) 0.4603(4) 0.0447(11) Uani 1 1 d . . . . .
H17 H -0.074046 0.391554 0.499086 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1074(4) 0.41225(9) 0.4679(3) 0.0395(9) Uani 1 1 d . . . . .
H18 H 0.102575 0.431598 0.509516 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2245(4) 0.40747(8) 0.4130(3) 0.0309(8) Uani 1 1 d . . . . .
C20 C 0.3514(4) 0.43060(8) 0.4328(3) 0.0309(8) Uani 1 1 d . . . . .
H20A H 0.315725 0.452634 0.446534 0.037 Uiso 1 1 calc R U . . .
H20B H 0.426043 0.423833 0.500597 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7244(3) 0.39391(7) 0.1746(3) 0.0225(7) Uani 1 1 d . . . . .
C22 C 0.6964(4) 0.36276(8) 0.1241(3) 0.0304(8) Uani 1 1 d . . . . .
H22 H 0.620052 0.349300 0.139799 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7802(4) 0.35228(9) 0.0528(3) 0.0356(9) Uani 1 1 d . . . . .
H23 H 0.762809 0.331179 0.020490 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8909(4) 0.37182(10) 0.0262(3) 0.0387(9) Uani 1 1 d . . . . .
H24 H 0.946057 0.364120 -0.025005 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9197(4) 0.40146(9) 0.0728(3) 0.0361(9) Uani 1 1 d . . . . .
H25 H 0.995166 0.414601 0.054267 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8387(3) 0.41326(8) 0.1492(3) 0.0276(7) Uani 1 1 d . . . . .
C27 C 0.8653(4) 0.44414(8) 0.2007(3) 0.0347(9) Uani 1 1 d . . . . .
H27 H 0.941637 0.457709 0.185668 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7823(4) 0.45441(8) 0.2712(3) 0.0338(8) Uani 1 1 d . . . . .
H28 H 0.800401 0.475097 0.306558 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6677(4) 0.43398(7) 0.2918(3) 0.0243(7) Uani 1 1 d . . . . .
C30 C 0.5760(4) 0.44431(8) 0.3717(3) 0.0301(8) Uani 1 1 d . . . . .
H30A H 0.621851 0.435960 0.447525 0.036 Uiso 1 1 calc R U . . .
H30B H 0.574168 0.468418 0.375542 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2758(3) 0.39073(7) 0.0159(3) 0.0230(7) Uani 1 1 d . . . . .
C32 C 0.2984(4) 0.35687(8) 0.0033(3) 0.0287(8) Uani 1 1 d . . . . .
H32 H 0.345737 0.344124 0.066139 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2519(4) 0.34270(9) -0.0994(3) 0.0349(9) Uani 1 1 d . . . . .
H33 H 0.268325 0.320070 -0.107721 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1798(4) 0.36105(9) -0.1934(3) 0.0368(9) Uani 1 1 d . . . . .
H34 H 0.146554 0.350699 -0.264043 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1578(4) 0.39374(9) -0.1829(3) 0.0350(8) Uani 1 1 d . . . . .
H35 H 0.108691 0.406076 -0.246287 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2081(3) 0.40931(8) -0.0774(3) 0.0259(7) Uani 1 1 d . . . . .
C37 C 0.1899(4) 0.44296(8) -0.0638(3) 0.0318(8) Uani 1 1 d . . . . .
H37 H 0.146948 0.456192 -0.126481 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2337(4) 0.45631(8) 0.0388(3) 0.0304(8) Uani 1 1 d . . . . .
H38 H 0.221515 0.479008 0.049209 0.037 Uiso 1 1 calc R U . . .
C39 C 0.2978(3) 0.43627(7) 0.1308(3) 0.0235(7) Uani 1 1 d . . . . .
C40 C 0.3330(4) 0.45201(7) 0.2450(3) 0.0296(8) Uani 1 1 d . . . . .
H40A H 0.386802 0.472642 0.240462 0.035 Uiso 1 1 calc R U . . .
H40B H 0.238183 0.457637 0.264952 0.035 Uiso 1 1 calc R U . . .
O3 O 0.4646(4) 0.49384(7) -0.1593(3) 0.0639(9) Uani 1 1 d . . . . .
C41 C 0.5918(6) 0.44955(13) -0.0685(4) 0.0708(15) Uani 1 1 d . . . . .
H41A H 0.560752 0.426888 -0.062842 0.106 Uiso 1 1 calc R U . . .
H41B H 0.585616 0.461386 -0.000328 0.106 Uiso 1 1 calc R U . . .
H41C H 0.694525 0.450002 -0.077207 0.106 Uiso 1 1 calc R U . . .
C42 C 0.4956(4) 0.46482(10) -0.1644(4) 0.0399(9) Uani 1 1 d . . . . .
C43 C 0.4378(6) 0.44712(12) -0.2684(4) 0.0685(15) Uani 1 1 d . . . . .
H43A H 0.390745 0.426857 -0.251982 0.103 Uiso 1 1 calc R U . . .
H43B H 0.519507 0.441963 -0.304026 0.103 Uiso 1 1 calc R U . . .
H43C H 0.364178 0.460627 -0.319006 0.103 Uiso 1 1 calc R U . . .
P1A P 0.8740(4) 0.47385(8) 0.6543(3) 0.0291(6) Uani 0.847(14) 1 d D U P B 1
F1A F 1.0490(5) 0.46647(15) 0.6773(7) 0.0369(12) Uani 0.847(14) 1 d D U P B 1
F2A F 0.8927(5) 0.48749(14) 0.7785(3) 0.0477(12) Uani 0.847(14) 1 d D U P B 1
F3A F 0.8549(6) 0.43815(9) 0.6968(9) 0.095(2) Uani 0.847(14) 1 d D U P B 1
F4A F 0.8611(8) 0.4606(2) 0.5314(5) 0.102(2) Uani 0.847(14) 1 d D U P B 1
F5A F 0.8980(5) 0.50965(9) 0.6142(5) 0.0505(11) Uani 0.847(14) 1 d D U P B 1
F6A F 0.6977(7) 0.4796(2) 0.6292(9) 0.062(2) Uani 0.847(14) 1 d D U P B 1
P1B P 0.864(3) 0.4715(5) 0.6435(16) 0.034(3) Uani 0.153(14) 1 d D . P B 2
F1B F 1.040(3) 0.4714(10) 0.685(4) 0.034(3) Uani 0.153(14) 1 d D . P B 2
F2B F 0.858(2) 0.4743(6) 0.7704(14) 0.034(3) Uani 0.153(14) 1 d D . P B 2
F3B F 0.811(3) 0.4347(5) 0.6446(15) 0.034(3) Uani 0.153(14) 1 d . . P B 2
F4B F 0.864(4) 0.4674(6) 0.5149(19) 0.034(3) Uani 0.153(14) 1 d D . P B 2
F5B F 0.903(3) 0.5086(5) 0.656(2) 0.034(3) Uani 0.153(14) 1 d D . P B 2
F6B F 0.695(3) 0.4825(11) 0.615(4) 0.034(3) Uani 0.153(14) 1 d D . P B 2
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'
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'
H H 0.0000 0.0000 '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
O1 Co1 N2 83.12(9) . . ?
O1 Co1 N3 94.18(9) . . ?
O2 Co1 O1 78.87(8) . . ?
O2 Co1 N1 170.35(10) . . ?
O2 Co1 N2 100.20(9) . . ?
O2 Co1 N3 102.25(9) . . ?
O2 Co1 N4 107.03(9) . . ?
N1 Co1 O1 91.49(9) . . ?
N1 Co1 N2 78.12(10) . . ?
N1 Co1 N3 78.54(9) . . ?
N1 Co1 N4 82.59(10) . . ?
N3 Co1 N2 156.42(10) . . ?
N4 Co1 O1 173.72(8) . . ?
N4 Co1 N2 93.54(9) . . ?
N4 Co1 N3 86.75(10) . . ?
C6 O1 Co1 111.3(2) . . ?
C1 O2 Co1 115.24(19) . . ?
C20 N1 Co1 107.35(18) . . ?
C30 N1 Co1 107.56(18) . . ?
C30 N1 C20 110.7(3) . . ?
C30 N1 C40 111.4(3) . . ?
C40 N1 Co1 109.23(19) . . ?
C40 N1 C20 110.5(3) . . ?
C11 N2 Co1 130.0(2) . . ?
C19 N2 Co1 110.6(2) . . ?
C19 N2 C11 119.1(3) . . ?
C21 N3 Co1 129.0(2) . . ?
C29 N3 Co1 112.3(2) . . ?
C29 N3 C21 118.1(3) . . ?
C31 N4 Co1 130.5(2) . . ?
C39 N4 Co1 111.9(2) . . ?
C39 N4 C31 117.5(3) . . ?
O2 C1 C2 123.8(3) . . ?
O2 C1 C6 116.5(3) . . ?
C2 C1 C6 119.6(3) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.1(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C3 121.31(17) . 4_565 ?
C2 C3 C4 117.7(3) . . ?
C3 C3 C4 120.91(17) 4_565 . ?
C3 C4 H4 117.5 . . ?
C5 C4 C3 125.0(3) . . ?
C5 C4 H4 117.5 . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 C7A 123.4(5) . . ?
C4 C5 C7B 121.6(5) . . ?
C6 C5 C7A 118.7(5) . . ?
C6 C5 C7B 121.0(5) . . ?
O1 C6 C1 116.7(3) . . ?
O1 C6 C5 124.2(3) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C7A C10A 107.4(9) . . ?
C8A C7A C5 112.3(8) . . ?
C8A C7A C10A 107.9(8) . . ?
C9A C7A C5 110.9(7) . . ?
C9A C7A C8A 108.6(9) . . ?
C9A C7A C10A 109.6(9) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C5 C7B C8B 112.1(8) . . ?
C5 C7B C9B 110.6(7) . . ?
C5 C7B C10B 109.8(8) . . ?
C8B C7B C9B 104.7(8) . . ?
C10B C7B C8B 108.3(8) . . ?
C10B C7B C9B 111.2(8) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2 C11 C12 120.3(3) . . ?
N2 C11 C16 120.7(3) . . ?
C12 C11 C16 119.0(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.7(4) . . ?
C15 C16 C17 123.4(3) . . ?
C17 C16 C11 117.9(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
N2 C19 C18 122.5(3) . . ?
N2 C19 C20 117.6(3) . . ?
C18 C19 C20 119.8(3) . . ?
N1 C20 C19 112.0(3) . . ?
N1 C20 H20A 109.2 . . ?
N1 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N3 C21 C22 119.6(3) . . ?
N3 C21 C26 121.7(3) . . ?
C26 C21 C22 118.7(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.5(3) . . ?
C27 C26 C21 117.8(3) . . ?
C27 C26 C25 122.7(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
N3 C29 C28 123.0(3) . . ?
N3 C29 C30 116.4(3) . . ?
C28 C29 C30 120.6(3) . . ?
N1 C30 C29 111.2(3) . . ?
N1 C30 H30A 109.4 . . ?
N1 C30 H30B 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N4 C31 C32 118.9(3) . . ?
N4 C31 C36 121.5(3) . . ?
C36 C31 C32 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.4(3) . . ?
C31 C36 C37 118.8(3) . . ?
C37 C36 C35 121.8(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
N4 C39 C38 123.3(3) . . ?
N4 C39 C40 119.6(3) . . ?
C38 C39 C40 117.0(3) . . ?
N1 C40 C39 115.3(2) . . ?
N1 C40 H40A 108.4 . . ?
N1 C40 H40B 108.4 . . ?
C39 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
O3 C42 C41 119.1(4) . . ?
O3 C42 C43 118.9(4) . . ?
C41 C42 C43 121.9(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F2A P1A F1A 90.9(3) . . ?
F2A P1A F6A 90.7(5) . . ?
F3A P1A F1A 87.3(4) . . ?
F3A P1A F2A 90.3(3) . . ?
F3A P1A F4A 90.4(3) . . ?
F3A P1A F5A 178.3(4) . . ?
F3A P1A F6A 90.8(4) . . ?
F4A P1A F1A 87.3(4) . . ?
F4A P1A F2A 178.1(4) . . ?
F4A P1A F6A 91.0(5) . . ?
F5A P1A F1A 91.2(3) . . ?
F5A P1A F2A 88.8(2) . . ?
F5A P1A F4A 90.5(3) . . ?
F5A P1A F6A 90.7(4) . . ?
F6A P1A F1A 177.5(5) . . ?
F1B P1B F3B 107(2) . . ?
F2B P1B F1B 87(2) . . ?
F2B P1B F3B 88.6(12) . . ?
F2B P1B F4B 177.0(19) . . ?
F2B P1B F6B 86(2) . . ?
F4B P1B F1B 95(3) . . ?
F4B P1B F3B 88.8(13) . . ?
F5B P1B F1B 77(2) . . ?
F5B P1B F2B 84.1(12) . . ?
F5B P1B F3B 171.6(18) . . ?
F5B P1B F4B 98.4(16) . . ?
F5B P1B F6B 86(2) . . ?
F6B P1B F1B 163(3) . . ?
F6B P1B F3B 89(2) . . ?
F6B P1B F4B 92(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 O1 2.150(2) . ?
Co1 O2 1.9830(19) . ?
Co1 N1 2.121(2) . ?
Co1 N2 2.237(3) . ?
Co1 N3 2.201(2) . ?
Co1 N4 2.147(3) . ?
O1 C6 1.245(3) . ?
O2 C1 1.294(4) . ?
N1 C20 1.482(4) . ?
N1 C30 1.473(4) . ?
N1 C40 1.479(4) . ?
N2 C11 1.366(4) . ?
N2 C19 1.345(4) . ?
N3 C21 1.382(4) . ?
N3 C29 1.324(4) . ?
N4 C31 1.390(4) . ?
N4 C39 1.324(4) . ?
C1 C2 1.373(4) . ?
C1 C6 1.491(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(4) . ?
C3 C3 1.428(6) 4_565 ?
C3 C4 1.437(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.351(4) . ?
C5 C6 1.453(4) . ?
C5 C7A 1.554(15) . ?
C5 C7B 1.503(14) . ?
C7A C8A 1.539(10) . ?
C7A C9A 1.539(11) . ?
C7A C10A 1.554(10) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C7B C8B 1.537(10) . ?
C7B C9B 1.544(9) . ?
C7B C10B 1.520(10) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C12 1.392(5) . ?
C11 C16 1.431(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.353(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(5) . ?
C16 C17 1.416(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.346(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.415(4) . ?
C19 C20 1.485(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.417(4) . ?
C21 C26 1.413(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.344(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.413(5) . ?
C26 C27 1.411(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.349(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.419(4) . ?
C29 C30 1.499(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.418(4) . ?
C31 C36 1.396(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.364(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.422(5) . ?
C36 C37 1.405(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.346(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.411(5) . ?
C39 C40 1.508(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O3 C42 1.229(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.444(6) . ?
C42 C43 1.457(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
P1A F1A 1.606(3) . ?
P1A F2A 1.594(4) . ?
P1A F3A 1.578(5) . ?
P1A F4A 1.581(4) . ?
P1A F5A 1.580(4) . ?
P1A F6A 1.605(4) . ?
P1B F1B 1.587(15) . ?
P1B F2B 1.576(13) . ?
P1B F3B 1.59(3) . ?
P1B F4B 1.585(14) . ?
P1B F5B 1.561(14) . ?
P1B F6B 1.584(15) . ?
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 O1 C6 C1 9.1(3) . . . . ?
Co1 O1 C6 C5 -171.8(2) . . . . ?
Co1 O2 C1 C2 171.1(2) . . . . ?
Co1 O2 C1 C6 -7.8(3) . . . . ?
Co1 N1 C20 C19 -41.2(3) . . . . ?
Co1 N1 C30 C29 40.7(3) . . . . ?
Co1 N1 C40 C39 -11.4(3) . . . . ?
Co1 N2 C11 C12 -4.5(5) . . . . ?
Co1 N2 C11 C16 174.5(2) . . . . ?
Co1 N2 C19 C18 -179.4(3) . . . . ?
Co1 N2 C19 C20 -2.1(4) . . . . ?
Co1 N3 C21 C22 -9.8(5) . . . . ?
Co1 N3 C21 C26 169.3(2) . . . . ?
Co1 N3 C29 C28 -171.8(3) . . . . ?
Co1 N3 C29 C30 10.3(4) . . . . ?
Co1 N4 C31 C32 4.0(4) . . . . ?
Co1 N4 C31 C36 -176.9(2) . . . . ?
Co1 N4 C39 C38 175.9(2) . . . . ?
Co1 N4 C39 C40 -8.1(3) . . . . ?
O2 C1 C2 C3 -179.4(3) . . . . ?
O2 C1 C6 O1 -1.5(4) . . . . ?
O2 C1 C6 C5 179.3(3) . . . . ?
N2 C11 C12 C13 177.2(3) . . . . ?
N2 C11 C16 C15 -177.6(3) . . . . ?
N2 C11 C16 C17 1.9(5) . . . . ?
N2 C19 C20 N1 29.3(4) . . . . ?
N3 C21 C22 C23 179.2(3) . . . . ?
N3 C21 C26 C25 -177.7(3) . . . . ?
N3 C21 C26 C27 1.2(5) . . . . ?
N3 C29 C30 N1 -34.9(4) . . . . ?
N4 C31 C32 C33 178.2(3) . . . . ?
N4 C31 C36 C35 -176.7(3) . . . . ?
N4 C31 C36 C37 2.4(4) . . . . ?
N4 C39 C40 N1 13.7(4) . . . . ?
C1 C2 C3 C3 177.44(19) . . . 4_565 ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C6 O1 179.5(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C3 C3 C4 C5 -176.3(2) 4_565 . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C3 C4 C5 C7A 170.2(6) . . . . ?
C3 C4 C5 C7B -178.7(5) . . . . ?
C4 C5 C6 O1 -178.4(3) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C7A C8A -0.6(11) . . . . ?
C4 C5 C7A C9A 121.1(8) . . . . ?
C4 C5 C7A C10A -119.1(7) . . . . ?
C4 C5 C7B C8B 7.5(9) . . . . ?
C4 C5 C7B C9B 124.0(7) . . . . ?
C4 C5 C7B C10B -112.9(7) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C5 C7A C8A 171.1(7) . . . . ?
C6 C5 C7A C9A -67.1(9) . . . . ?
C6 C5 C7A C10A 52.6(9) . . . . ?
C6 C5 C7B C8B -169.5(6) . . . . ?
C6 C5 C7B C9B -53.0(8) . . . . ?
C6 C5 C7B C10B 70.1(8) . . . . ?
C7A C5 C6 O1 9.3(7) . . . . ?
C7A C5 C6 C1 -171.6(6) . . . . ?
C7B C5 C6 O1 -1.3(6) . . . . ?
C7B C5 C6 C1 177.8(5) . . . . ?
C11 N2 C19 C18 -4.8(5) . . . . ?
C11 N2 C19 C20 172.5(3) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C11 C16 C17 C18 -1.1(6) . . . . ?
C12 C11 C16 C15 1.3(5) . . . . ?
C12 C11 C16 C17 -179.1(4) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C14 C15 C16 C11 0.2(6) . . . . ?
C14 C15 C16 C17 -179.3(4) . . . . ?
C15 C16 C17 C18 178.3(4) . . . . ?
C16 C11 C12 C13 -1.7(6) . . . . ?
C16 C17 C18 C19 -2.3(6) . . . . ?
C17 C18 C19 N2 5.5(6) . . . . ?
C17 C18 C19 C20 -171.8(4) . . . . ?
C18 C19 C20 N1 -153.3(3) . . . . ?
C19 N2 C11 C12 -177.9(3) . . . . ?
C19 N2 C11 C16 1.0(5) . . . . ?
C20 N1 C30 C29 157.7(3) . . . . ?
C20 N1 C40 C39 -129.2(3) . . . . ?
C21 N3 C29 C28 0.2(5) . . . . ?
C21 N3 C29 C30 -177.8(3) . . . . ?
C21 C22 C23 C24 -1.5(6) . . . . ?
C21 C26 C27 C28 -0.3(5) . . . . ?
C22 C21 C26 C25 1.3(5) . . . . ?
C22 C21 C26 C27 -179.7(3) . . . . ?
C22 C23 C24 C25 1.5(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C21 -1.4(5) . . . . ?
C24 C25 C26 C27 179.7(4) . . . . ?
C25 C26 C27 C28 178.6(4) . . . . ?
C26 C21 C22 C23 0.1(5) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C27 C28 C29 N3 0.7(5) . . . . ?
C27 C28 C29 C30 178.6(3) . . . . ?
C28 C29 C30 N1 147.1(3) . . . . ?
C29 N3 C21 C22 179.8(3) . . . . ?
C29 N3 C21 C26 -1.1(5) . . . . ?
C30 N1 C20 C19 -158.3(3) . . . . ?
C30 N1 C40 C39 107.3(3) . . . . ?
C31 N4 C39 C38 -0.7(4) . . . . ?
C31 N4 C39 C40 175.3(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C31 C36 C37 C38 -1.9(5) . . . . ?
C32 C31 C36 C35 2.4(4) . . . . ?
C32 C31 C36 C37 -178.5(3) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 C35 C36 C31 -2.1(5) . . . . ?
C34 C35 C36 C37 178.9(3) . . . . ?
C35 C36 C37 C38 177.1(3) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C37 C38 C39 N4 1.1(5) . . . . ?
C37 C38 C39 C40 -175.0(3) . . . . ?
C38 C39 C40 N1 -170.1(3) . . . . ?
C39 N4 C31 C32 179.8(3) . . . . ?
C39 N4 C31 C36 -1.1(4) . . . . ?
C40 N1 C20 C19 77.8(3) . . . . ?
C40 N1 C30 C29 -78.9(3) . . . . ?
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 -0.520 0.250 -0.490 419.5 141.7 '4 C3H6O'
2 -0.139 0.750 -0.102 419.5 141.6 '4 C3H6O'
