#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:45:50 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715702.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_7715702
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         'C18 H12 N4 O2 Pt'
_chemical_formula_sum            'C18 H12 N4 O2 Pt'
_chemical_formula_weight         511.41
_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                   30.2788(4)
_cell_length_b                   30.2788(4)
_cell_length_c                   9.89540(10)
_cell_measurement_reflns_used    6388
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.9690
_cell_measurement_theta_min      2.9070
_cell_volume                     7856.72(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (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                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 118.00   0.50    9.38    --   46.37 127.00-167.00   60
  2  ω     59.00 118.00   0.50    9.38    --   46.37 143.00   1.00  118
  3  ω     72.00 117.00   0.50    9.38    --   46.37 125.00 150.00   90
  4  ω    101.00 148.00   0.50    9.64    --  108.56  37.00  30.00   94
  5  ω     43.00  69.00   0.50    9.64    --  108.56 -37.00 150.00   52
  6  ω     41.00  66.00   0.50    9.64    --  108.56 -37.00  60.00   50
  7  ω     38.00  97.00   0.50    9.64    --  108.56 -98.00   9.00  118
  8  ω     45.00 106.00   0.50    9.64    --  108.56-127.00 116.00  122
  9  ω     35.00  69.00   0.50    9.64    --  108.56 -37.00 -90.00   68
 10  ω     38.00 123.00   0.50    9.64    --  108.56 -57.00-120.00  170
 11  ω   -102.00 -77.00   0.50    9.38    --  -46.37-125.00 -90.00   50
 12  ω   -138.00 -97.00   0.50    9.64    --  -84.50 -98.00   9.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0169823000
_diffrn_orient_matrix_UB_12      -0.0247276000
_diffrn_orient_matrix_UB_13      -0.1405038000
_diffrn_orient_matrix_UB_21      -0.0414472000
_diffrn_orient_matrix_UB_22      -0.0495582000
_diffrn_orient_matrix_UB_23      0.0663352000
_diffrn_orient_matrix_UB_31      -0.0380291000
_diffrn_orient_matrix_UB_32      0.0196324000
_diffrn_orient_matrix_UB_33      -0.0095175000
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9681
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.791
_diffrn_reflns_theta_min         2.919
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       needle
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²+19.1632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3299
_reflns_number_total             3482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00713a2.cif
_cod_data_source_block           Pt-pz
_cod_depositor_comments
'Adding full bibliography for 7715702--7715704.cif.'
_cod_original_cell_volume        7856.7(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7715702
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pt C N O H'
_chemical_oxdiff_usercomment     '150 K'
_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 97.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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), C14(H14), C9(H9), C2(H2A), C16(H16), C12(H12), C3(H3), C10(H10),
 C15(H15), C11(H11), C5(H5), C4(H4)
;
_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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.818
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 0.34314(2) 0.33316(2) 0.67194(2) 0.02567(7) Uani 1 1 d . . . . .
O1 O 0.27469(9) 0.33634(9) 0.6662(3) 0.0303(5) Uani 1 1 d . . . . .
O2 O 0.19132(10) 0.28556(10) 0.6295(3) 0.0349(6) Uani 1 1 d . . . . .
N3 N 0.29044(11) 0.25791(11) 0.6836(3) 0.0281(6) Uani 1 1 d . . . . .
N1 N 0.39103(11) 0.40856(11) 0.6645(3) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.46879(11) 0.47518(12) 0.6610(3) 0.0322(6) Uani 1 1 d . . . . .
H2 H 0.502293 0.493418 0.663237 0.039 Uiso 1 1 calc R U . . .
N4 N 0.20813(13) 0.15779(12) 0.6763(3) 0.0357(7) Uani 1 1 d . . . . .
C1 C 0.41055(13) 0.33482(13) 0.6654(4) 0.0284(7) Uani 1 1 d . . . . .
C14 C 0.29632(15) 0.21791(13) 0.7121(4) 0.0326(8) Uani 1 1 d . . . . .
H14 H 0.329109 0.223297 0.735248 0.039 Uiso 1 1 calc R U . . .
C17 C 0.24244(13) 0.24775(13) 0.6585(3) 0.0260(7) Uani 1 1 d . . . . .
C9 C 0.34379(14) 0.45724(14) 0.6459(4) 0.0319(8) Uani 1 1 d . . . . .
H9 H 0.310288 0.428625 0.650149 0.038 Uiso 1 1 calc R U . . .
C7 C 0.44038(13) 0.42396(13) 0.6679(3) 0.0287(7) Uani 1 1 d . . . . .
C2 C 0.42122(15) 0.29536(14) 0.6513(4) 0.0344(8) Uani 1 1 d . . . . .
H2A H 0.393728 0.261447 0.641260 0.041 Uiso 1 1 calc R U . . .
C13 C 0.43533(14) 0.49381(14) 0.6495(4) 0.0299(7) Uani 1 1 d . . . . .
C6 C 0.45418(14) 0.38471(14) 0.6705(3) 0.0300(7) Uani 1 1 d . . . . .
C16 C 0.20252(14) 0.19823(14) 0.6541(4) 0.0316(8) Uani 1 1 d . . . . .
H16 H 0.169380 0.192570 0.634314 0.038 Uiso 1 1 calc R U . . .
C12 C 0.44367(15) 0.54307(15) 0.6351(4) 0.0377(8) Uani 1 1 d . . . . .
H12 H 0.477153 0.571758 0.632419 0.045 Uiso 1 1 calc R U . . .
C3 C 0.47126(16) 0.30410(16) 0.6515(4) 0.0385(9) Uani 1 1 d . . . . .
H3 H 0.477125 0.276197 0.643038 0.046 Uiso 1 1 calc R U . . .
C18 C 0.23489(13) 0.29320(13) 0.6490(3) 0.0273(7) Uani 1 1 d . . . . .
C10 C 0.35204(15) 0.50658(14) 0.6314(4) 0.0364(8) Uani 1 1 d . . . . .
H10 H 0.323645 0.511792 0.625948 0.044 Uiso 1 1 calc R U . . .
C15 C 0.25522(15) 0.16898(14) 0.7082(4) 0.0364(8) Uani 1 1 d . . . . .
H15 H 0.260923 0.141653 0.729680 0.044 Uiso 1 1 calc R U . . .
C8 C 0.38623(14) 0.45156(13) 0.6537(3) 0.0279(7) Uani 1 1 d . . . . .
C11 C 0.40128(16) 0.54843(15) 0.6248(4) 0.0391(9) Uani 1 1 d . . . . .
H11 H 0.405682 0.581526 0.612938 0.047 Uiso 1 1 calc R U . . .
C5 C 0.50369(14) 0.39386(15) 0.6709(4) 0.0346(8) Uani 1 1 d . . . . .
H5 H 0.531594 0.427758 0.676009 0.042 Uiso 1 1 calc R U . . .
C4 C 0.51208(16) 0.35301(16) 0.6639(4) 0.0384(8) Uani 1 1 d . . . . .
H4 H 0.545851 0.358603 0.667676 0.046 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'
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'
Pt Pt -4.5932 6.9264 '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 79.34(11) . . ?
N1 Pt1 O1 96.56(11) . . ?
N1 Pt1 N3 175.70(12) . . ?
N1 Pt1 C1 79.84(13) . . ?
C1 Pt1 O1 175.13(12) . . ?
C1 Pt1 N3 104.33(13) . . ?
C18 O1 Pt1 113.8(2) . . ?
C14 N3 Pt1 130.0(3) . . ?
C14 N3 C17 116.6(3) . . ?
C17 N3 Pt1 113.5(2) . . ?
C7 N1 Pt1 116.5(2) . . ?
C7 N1 C8 107.5(3) . . ?
C8 N1 Pt1 135.9(2) . . ?
C7 N2 H2 126.4 . . ?
C7 N2 C13 107.2(3) . . ?
C13 N2 H2 126.4 . . ?
C15 N4 C16 114.7(3) . . ?
C2 C1 Pt1 130.4(3) . . ?
C2 C1 C6 115.0(3) . . ?
C6 C1 Pt1 114.5(3) . . ?
N3 C14 H14 119.7 . . ?
N3 C14 C15 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
N3 C17 C16 120.8(3) . . ?
N3 C17 C18 116.2(3) . . ?
C16 C17 C18 122.7(3) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.4(3) . . ?
N1 C7 N2 111.2(3) . . ?
N1 C7 C6 116.8(3) . . ?
N2 C7 C6 131.9(3) . . ?
C1 C2 H2A 119.0 . . ?
C1 C2 C3 122.0(4) . . ?
C3 C2 H2A 119.0 . . ?
N2 C13 C12 131.8(4) . . ?
N2 C13 C8 106.5(3) . . ?
C12 C13 C8 121.7(3) . . ?
C1 C6 C7 112.0(3) . . ?
C5 C6 C1 123.4(3) . . ?
C5 C6 C7 124.5(3) . . ?
N4 C16 C17 123.2(3) . . ?
N4 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C13 C12 H12 121.5 . . ?
C11 C12 C13 117.0(4) . . ?
C11 C12 H12 121.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
O1 C18 C17 115.6(3) . . ?
O2 C18 O1 126.1(3) . . ?
O2 C18 C17 118.3(3) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
N4 C15 C14 123.9(4) . . ?
N4 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N1 C8 C13 107.4(3) . . ?
C9 C8 N1 131.5(3) . . ?
C9 C8 C13 121.0(3) . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
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 2.123(2) . ?
Pt1 N3 2.029(3) . ?
Pt1 N1 2.002(3) . ?
Pt1 C1 2.018(3) . ?
O1 C18 1.270(4) . ?
O2 C18 1.235(4) . ?
N3 C14 1.339(5) . ?
N3 C17 1.350(5) . ?
N1 C7 1.325(5) . ?
N1 C8 1.384(4) . ?
N2 H2 0.8800 . ?
N2 C7 1.347(5) . ?
N2 C13 1.389(5) . ?
N4 C16 1.336(5) . ?
N4 C15 1.328(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.426(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C17 C16 1.378(5) . ?
C17 C18 1.507(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(5) . ?
C9 C8 1.381(5) . ?
C7 C6 1.444(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.402(5) . ?
C13 C12 1.390(5) . ?
C13 C8 1.395(5) . ?
C6 C5 1.381(5) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.383(6) . ?
C4 H4 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 C18 O2 -172.8(3) . . . . ?
Pt1 O1 C18 C17 9.4(4) . . . . ?
Pt1 N3 C14 C15 -176.8(3) . . . . ?
Pt1 N3 C17 C16 176.0(3) . . . . ?
Pt1 N3 C17 C18 -9.6(4) . . . . ?
Pt1 N1 C7 N2 179.4(2) . . . . ?
Pt1 N1 C7 C6 2.7(4) . . . . ?
Pt1 N1 C8 C9 1.2(6) . . . . ?
Pt1 N1 C8 C13 -178.0(3) . . . . ?
Pt1 C1 C2 C3 -178.7(3) . . . . ?
Pt1 C1 C6 C7 -4.9(4) . . . . ?
Pt1 C1 C6 C5 178.1(3) . . . . ?
N3 C14 C15 N4 0.4(6) . . . . ?
N3 C17 C16 N4 1.2(6) . . . . ?
N3 C17 C18 O1 -0.2(4) . . . . ?
N3 C17 C18 O2 -178.2(3) . . . . ?
N1 C7 C6 C1 1.5(5) . . . . ?
N1 C7 C6 C5 178.4(3) . . . . ?
N2 C7 C6 C1 -174.4(4) . . . . ?
N2 C7 C6 C5 2.6(6) . . . . ?
N2 C13 C12 C11 179.3(4) . . . . ?
N2 C13 C8 N1 -1.3(4) . . . . ?
N2 C13 C8 C9 179.4(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C1 C6 C5 C4 1.1(6) . . . . ?
C14 N3 C17 C16 -4.1(5) . . . . ?
C14 N3 C17 C18 170.4(3) . . . . ?
C17 N3 C14 C15 3.3(5) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C7 N1 C8 C9 179.7(4) . . . . ?
C7 N1 C8 C13 0.5(4) . . . . ?
C7 N2 C13 C12 -177.9(4) . . . . ?
C7 N2 C13 C8 1.6(4) . . . . ?
C7 C6 C5 C4 -175.5(3) . . . . ?
C2 C1 C6 C7 172.7(3) . . . . ?
C2 C1 C6 C5 -4.3(5) . . . . ?
C2 C3 C4 C5 -2.5(6) . . . . ?
C13 N2 C7 N1 -1.3(4) . . . . ?
C13 N2 C7 C6 174.7(4) . . . . ?
C13 C12 C11 C10 1.3(6) . . . . ?
C6 C1 C2 C3 4.1(5) . . . . ?
C6 C5 C4 C3 2.4(6) . . . . ?
C16 N4 C15 C14 -3.2(6) . . . . ?
C16 C17 C18 O1 174.2(3) . . . . ?
C16 C17 C18 O2 -3.9(5) . . . . ?
C12 C13 C8 N1 178.2(3) . . . . ?
C12 C13 C8 C9 -1.1(6) . . . . ?
C18 C17 C16 N4 -172.8(3) . . . . ?
C10 C9 C8 N1 -178.1(4) . . . . ?
C10 C9 C8 C13 1.0(5) . . . . ?
C15 N4 C16 C17 2.4(5) . . . . ?
C8 N1 C7 N2 0.5(4) . . . . ?
C8 N1 C7 C6 -176.2(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C8 C13 C12 C11 -0.1(6) . . . . ?
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 -0.515 501.1 95.9 ?
2 0.333 0.667 -0.630 501.1 95.9 ?
3 0.667 0.333 -0.963 501.1 95.9 ?
