#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:45:50 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715704.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_7715704
loop_
_publ_author_name
'Mochizuki, Takanari'
'Yoshida, Masaki'
'Kobayashi, Atsushi'
'Kato, Masako'
_publ_section_title
;
 Controlled crystallisation of porous crystals of luminescent platinum(II)
 complexes by electronic tuning of ancillary ligands.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12064
_journal_page_last               12072
_journal_paper_doi               10.1039/d4dt00713a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C19 H12 F N3 O2 Pt'
_chemical_formula_sum            'C19 H12 F N3 O2 Pt'
_chemical_formula_weight         528.41
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-02-20 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   30.5683(10)
_cell_length_b                   30.5683(10)
_cell_length_c                   9.9905(4)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.2780
_cell_measurement_theta_min      2.2700
_cell_volume                     8084.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  81.00   0.50  100.13    --   -8.80  37.00  60.00   74
  2  ω    -93.00 -56.00   0.50  100.13    --   -8.80  28.00-180.00   74
  3  ω    -39.00  80.00   0.50  100.13    --   -8.80  28.00-180.00  238
  4  ω    -57.00   2.00   0.50  100.13    --   -8.80  37.00  60.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0241896000
_diffrn_orient_matrix_UB_12      0.0132603000
_diffrn_orient_matrix_UB_13      -0.0306822000
_diffrn_orient_matrix_UB_21      0.0018817000
_diffrn_orient_matrix_UB_22      -0.0222152000
_diffrn_orient_matrix_UB_23      0.0021222000
_diffrn_orient_matrix_UB_31      -0.0113558000
_diffrn_orient_matrix_UB_32      -0.0070296000
_diffrn_orient_matrix_UB_33      -0.0639315000
_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  0.0622
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.477
_diffrn_reflns_theta_min         2.179
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    7.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       needle
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.013
_refine_diff_density_max         3.112
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3702
_reflns_number_total             4582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00713a2.cif
_cod_data_source_block           Pt-Fpy
_cod_depositor_comments
'Adding full bibliography for 7715702--7715704.cif.'
_cod_original_cell_volume        8084.6(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7715704
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         PtC19N3O2FH12
_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 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C12(H12), C16(H16), C17(H17), C14(H14), C9(H9), C2(H2A), C3(H3),
 C5(H5), C11(H11), C4(H4), C10(H10)
;
_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 1.797
_oxdiff_exptl_absorpt_empirical_full_min 0.717
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Pt1 Pt 0.65767(2) 0.67733(2) 0.54629(2) 0.02190(7) Uani 1 1 d . . . . .
O1 O 0.72793(10) 0.68031(11) 0.5391(3) 0.0247(7) Uani 1 1 d . . . . .
F1 F 0.53110(10) 0.47747(10) 0.5038(3) 0.0483(8) Uani 1 1 d . . . . .
O2 O 0.76015(11) 0.62895(12) 0.5486(3) 0.0321(7) Uani 1 1 d . . . . .
N3 N 0.63390(12) 0.60258(13) 0.5433(3) 0.0212(7) Uani 1 1 d . . . . .
N1 N 0.68696(14) 0.75206(13) 0.5392(4) 0.0269(8) Uani 1 1 d . . . . .
N2 N 0.67808(14) 0.81825(14) 0.5026(4) 0.0294(9) Uani 1 1 d . . . . .
H2 H 0.663702 0.836611 0.488617 0.035 Uiso 1 1 calc R U . . .
C8 C 0.72930(17) 0.83626(17) 0.5130(5) 0.0281(10) Uani 1 1 d . . . . .
C18 C 0.67210(15) 0.59242(16) 0.5569(4) 0.0218(9) Uani 1 1 d . . . . .
C1 C 0.59409(16) 0.68108(16) 0.5498(4) 0.0244(9) Uani 1 1 d . . . . .
C19 C 0.72467(16) 0.63724(16) 0.5499(4) 0.0228(9) Uani 1 1 d . . . . .
C12 C 0.78167(17) 0.79900(17) 0.5608(5) 0.0278(10) Uani 1 1 d . . . . .
H12 H 0.785404 0.770603 0.580100 0.033 Uiso 1 1 calc R U . . .
C16 C 0.61600(17) 0.50350(17) 0.5484(5) 0.0326(11) Uani 1 1 d . . . . .
H16 H 0.609189 0.469622 0.553201 0.039 Uiso 1 1 calc R U . . .
C17 C 0.66395(17) 0.54387(16) 0.5628(5) 0.0288(10) Uani 1 1 d . . . . .
H17 H 0.691548 0.538338 0.576856 0.035 Uiso 1 1 calc R U . . .
C7 C 0.65412(17) 0.76821(17) 0.5174(4) 0.0271(10) Uani 1 1 d . . . . .
C6 C 0.60142(17) 0.73036(17) 0.5241(5) 0.0287(10) Uani 1 1 d . . . . .
C15 C 0.57840(16) 0.51485(17) 0.5266(5) 0.0330(11) Uani 1 1 d . . . . .
C14 C 0.58712(16) 0.56324(17) 0.5257(5) 0.0304(10) Uani 1 1 d . . . . .
H14 H 0.559723 0.569145 0.512419 0.036 Uiso 1 1 calc R U . . .
C9 C 0.77055(18) 0.88411(17) 0.5042(5) 0.0354(11) Uani 1 1 d . . . . .
H9 H 0.767004 0.912664 0.485614 0.043 Uiso 1 1 calc R U . . .
C2 C 0.54380(17) 0.64429(19) 0.5768(5) 0.0314(10) Uani 1 1 d . . . . .
H2A H 0.536339 0.611156 0.600476 0.038 Uiso 1 1 calc R U . . .
C13 C 0.73462(17) 0.79403(16) 0.5388(4) 0.0257(9) Uani 1 1 d . . . . .
C3 C 0.50464(18) 0.6549(2) 0.5701(5) 0.0376(12) Uani 1 1 d . . . . .
H3 H 0.471038 0.628766 0.587435 0.045 Uiso 1 1 calc R U . . .
C5 C 0.56222(18) 0.74059(19) 0.5168(5) 0.0345(11) Uani 1 1 d . . . . .
H5 H 0.568864 0.773737 0.496734 0.041 Uiso 1 1 calc R U . . .
C11 C 0.82304(18) 0.84744(17) 0.5533(5) 0.0351(11) Uani 1 1 d . . . . .
H11 H 0.855941 0.852564 0.568790 0.042 Uiso 1 1 calc R U . . .
C4 C 0.51357(19) 0.7023(2) 0.5388(5) 0.0392(12) Uani 1 1 d . . . . .
H4 H 0.486255 0.708702 0.532453 0.047 Uiso 1 1 calc R U . . .
C10 C 0.81710(19) 0.88862(18) 0.5235(5) 0.0395(12) Uani 1 1 d . . . . .
H10 H 0.846353 0.921084 0.516233 0.047 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'
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'
Pt Pt -1.7033 8.3905 '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 Pt1 O1 80.26(12) . . ?
N1 Pt1 O1 94.89(13) . . ?
N1 Pt1 N3 174.45(14) . . ?
N1 Pt1 C1 80.09(17) . . ?
C1 Pt1 O1 174.92(14) . . ?
C1 Pt1 N3 104.72(16) . . ?
C19 O1 Pt1 113.7(3) . . ?
C18 N3 Pt1 113.1(3) . . ?
C14 N3 Pt1 129.4(3) . . ?
C14 N3 C18 117.5(4) . . ?
C7 N1 Pt1 116.0(3) . . ?
C7 N1 C13 107.1(4) . . ?
C13 N1 Pt1 136.6(3) . . ?
C8 N2 H2 125.9 . . ?
C7 N2 H2 125.9 . . ?
C7 N2 C8 108.2(4) . . ?
N2 C8 C13 106.1(4) . . ?
C9 C8 N2 132.4(4) . . ?
C9 C8 C13 121.6(4) . . ?
N3 C18 C19 115.9(3) . . ?
N3 C18 C17 122.6(4) . . ?
C17 C18 C19 121.2(4) . . ?
C6 C1 Pt1 114.3(3) . . ?
C2 C1 Pt1 131.5(3) . . ?
C2 C1 C6 114.2(4) . . ?
O1 C19 C18 116.2(3) . . ?
O2 C19 O1 126.2(4) . . ?
O2 C19 C18 117.6(4) . . ?
C13 C12 H12 121.6 . . ?
C13 C12 C11 116.8(4) . . ?
C11 C12 H12 121.6 . . ?
C17 C16 H16 121.9 . . ?
C17 C16 C15 116.2(4) . . ?
C15 C16 H16 121.9 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
N1 C7 C6 116.1(4) . . ?
N2 C7 N1 111.0(4) . . ?
N2 C7 C6 132.8(4) . . ?
C1 C6 C7 112.2(4) . . ?
C5 C6 C1 123.4(4) . . ?
C5 C6 C7 124.3(4) . . ?
F1 C15 C16 119.6(4) . . ?
F1 C15 C14 117.7(4) . . ?
C14 C15 C16 122.7(4) . . ?
N3 C14 C15 120.9(4) . . ?
N3 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C8 C9 H9 121.6 . . ?
C10 C9 C8 116.8(4) . . ?
C10 C9 H9 121.6 . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2A 119.0 . . ?
N1 C13 C8 107.6(4) . . ?
N1 C13 C12 131.1(4) . . ?
C12 C13 C8 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.3 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C9 C10 C11 122.5(5) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
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
Pt1 O1 2.105(3) . ?
Pt1 N3 2.022(3) . ?
Pt1 N1 1.995(4) . ?
Pt1 C1 2.004(4) . ?
O1 C19 1.274(5) . ?
F1 C15 1.340(5) . ?
O2 C19 1.231(5) . ?
N3 C18 1.357(5) . ?
N3 C14 1.342(5) . ?
N1 C7 1.340(5) . ?
N1 C13 1.378(6) . ?
N2 H2 0.8800 . ?
N2 C8 1.379(6) . ?
N2 C7 1.333(6) . ?
C8 C9 1.376(6) . ?
C8 C13 1.403(6) . ?
C18 C19 1.504(6) . ?
C18 C17 1.378(6) . ?
C1 C6 1.431(6) . ?
C1 C2 1.404(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(6) . ?
C12 C11 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(6) . ?
C16 C15 1.374(6) . ?
C17 H17 0.9500 . ?
C7 C6 1.440(6) . ?
C6 C5 1.383(6) . ?
C15 C14 1.366(6) . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.373(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.390(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(7) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
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
Pt1 O1 C19 O2 179.9(4) . . . . ?
Pt1 O1 C19 C18 3.7(5) . . . . ?
Pt1 N3 C18 C19 -9.2(5) . . . . ?
Pt1 N3 C18 C17 177.4(3) . . . . ?
Pt1 N3 C14 C15 179.9(4) . . . . ?
Pt1 N1 C7 N2 -174.4(3) . . . . ?
Pt1 N1 C7 C6 9.9(5) . . . . ?
Pt1 N1 C13 C8 171.7(3) . . . . ?
Pt1 N1 C13 C12 -9.6(8) . . . . ?
Pt1 C1 C6 C7 -7.2(5) . . . . ?
Pt1 C1 C6 C5 177.4(4) . . . . ?
Pt1 C1 C2 C3 -178.2(4) . . . . ?
F1 C15 C14 N3 -177.7(4) . . . . ?
N3 C18 C19 O1 3.6(6) . . . . ?
N3 C18 C19 O2 -173.0(4) . . . . ?
N3 C18 C17 C16 3.1(7) . . . . ?
N1 C7 C6 C1 -1.7(6) . . . . ?
N1 C7 C6 C5 173.7(4) . . . . ?
N2 C8 C9 C10 178.2(5) . . . . ?
N2 C8 C13 N1 1.7(5) . . . . ?
N2 C8 C13 C12 -177.2(4) . . . . ?
N2 C7 C6 C1 -176.2(5) . . . . ?
N2 C7 C6 C5 -0.8(8) . . . . ?
C8 N2 C7 N1 0.9(5) . . . . ?
C8 N2 C7 C6 175.6(5) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C18 N3 C14 C15 2.4(7) . . . . ?
C1 C6 C5 C4 1.9(7) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C19 C18 C17 C16 -170.0(4) . . . . ?
C12 C11 C10 C9 2.1(8) . . . . ?
C16 C15 C14 N3 1.6(8) . . . . ?
C17 C18 C19 O1 177.1(4) . . . . ?
C17 C18 C19 O2 0.6(7) . . . . ?
C17 C16 C15 F1 176.1(4) . . . . ?
C17 C16 C15 C14 -3.2(8) . . . . ?
C7 N1 C13 C8 -1.2(5) . . . . ?
C7 N1 C13 C12 177.5(5) . . . . ?
C7 N2 C8 C9 179.2(5) . . . . ?
C7 N2 C8 C13 -1.6(5) . . . . ?
C7 C6 C5 C4 -172.9(5) . . . . ?
C6 C1 C2 C3 4.0(7) . . . . ?
C6 C5 C4 C3 1.2(8) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C14 N3 C18 C19 168.7(4) . . . . ?
C14 N3 C18 C17 -4.8(6) . . . . ?
C9 C8 C13 N1 -179.0(4) . . . . ?
C9 C8 C13 C12 2.1(7) . . . . ?
C2 C1 C6 C7 171.0(4) . . . . ?
C2 C1 C6 C5 -4.4(7) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C13 N1 C7 N2 0.2(5) . . . . ?
C13 N1 C7 C6 -175.5(4) . . . . ?
C13 C8 C9 C10 -0.8(7) . . . . ?
C13 C12 C11 C10 -0.7(7) . . . . ?
C11 C12 C13 N1 -179.9(5) . . . . ?
C11 C12 C13 C8 -1.3(7) . . . . ?
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 -0.300 508.0 51.4 ?
2 0.333 0.667 -0.424 508.0 51.4 ?
3 0.667 0.333 -0.757 508.0 51.4 ?
