#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:33:28 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300523 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134621.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_7134621
loop_
_publ_author_name
'Chen, Jin-Fa'
'Wang, Yuxuan'
'Shi, Bingbing'
'Yao, Hong'
'Wei, Tai-Bao'
'Lin, Qi'
_publ_section_title
;
 A V-shaped small molecule-based crystalline nonporous supramolecular
 organic framework for capturing benzene-based contaminants
;
_journal_issue                   54
_journal_name_full               'Chemical Communications'
_journal_page_first              9912
_journal_page_last               9915
_journal_paper_doi               10.1039/D5CC01950H
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C48 H30 N4, 2[CH2Cl2]'
_chemical_formula_sum            'C50 H34 Cl4 N4'
_chemical_formula_weight         832.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-05-27 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.9340(8)
_cell_length_b                   15.0767(5)
_cell_length_c                   8.7946(2)
_cell_measurement_reflns_used    3924
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.2130
_cell_measurement_theta_min      2.9640
_cell_volume                     3969.06(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -167.00-112.00   0.50    1.48    -- -100.00-124.00  75.00  110
  2  ω    -76.00 -37.00   0.50    1.48    -- -100.00 125.00 120.00   78
  3  ω   -108.00 -82.00   0.50    1.48    -- -100.00 125.00 120.00   52
  4  ω   -111.00 -82.00   0.50    1.48    -- -100.00 125.00  30.00   58
  5  ω    -72.00 -34.00   0.50    1.48    -- -100.00 125.00  30.00   76
  6  ω    -79.00 -47.00   0.50    0.37    --  -44.30 124.00 154.00   64
  7  ω    -30.00  19.00   0.50    0.37    --  -44.30   6.00   5.00   98
  8  ω    -28.00  23.00   0.50    0.37    --   44.30  -6.00-171.00  102
  9  ω    -20.00  22.00   0.50    0.37    --   44.30 -19.00 150.00   84
 10  ω     37.00  63.00   0.50    1.48    --  109.64 -61.00 120.00   52
 11  ω     95.00 172.00   0.50    1.48    --  109.64   6.00   5.00  154
 12  ω     86.00 170.00   0.50    1.48    --  109.64 131.00  60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0465881000
_diffrn_orient_matrix_UB_12      0.0434152000
_diffrn_orient_matrix_UB_13      0.0018931000
_diffrn_orient_matrix_UB_21      0.0218203000
_diffrn_orient_matrix_UB_22      -0.0921719000
_diffrn_orient_matrix_UB_23      -0.0139423000
_diffrn_orient_matrix_UB_31      -0.0012446000
_diffrn_orient_matrix_UB_32      0.0077204000
_diffrn_orient_matrix_UB_33      -0.1746250000
_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  0.0809
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6494
_diffrn_reflns_point_group_measured_fraction_full 0.716
_diffrn_reflns_point_group_measured_fraction_max 0.671
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.558
_diffrn_reflns_theta_min         2.952
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   6.3(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1631P)²+3.8987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.333
_reflns_Friedel_fraction_full    0.393
_reflns_Friedel_fraction_max     0.361
_reflns_number_gt                2534
_reflns_number_total             2850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01950h2.cif
_cod_data_source_block           yxw-kazuoji_0416
_cod_depositor_comments
'Adding full bibliography for 7134621--7134626.cif.'
_cod_original_cell_volume        3969.05(19)
_cod_database_code               7134621
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 310 electrons were 
found in a volume of 924Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH2Cl2] per Asymmetric Unit 
which account for 336 electrons 
per unit cell.
;
_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 2.796
_oxdiff_exptl_absorpt_empirical_full_min 0.264
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, 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
N1 N 0.33000(14) 0.7161(3) 0.0406(5) 0.0241(9) Uani 1 1 d . . . . .
N2 N 0.45405(14) 0.6377(3) 0.6201(5) 0.0229(9) Uani 1 1 d . . . . .
C1 C 0.29865(16) 0.6632(3) -0.0334(6) 0.0216(10) Uani 1 1 d . . . . .
C2 C 0.45303(16) 0.5863(3) 0.8825(6) 0.0201(9) Uani 1 1 d . . . . .
C3 C 0.47753(17) 0.5669(3) 1.0187(6) 0.0221(10) Uani 1 1 d . . . . .
H3 H 0.461840 0.553817 1.109859 0.027 Uiso 1 1 calc R U . . .
C4 C 0.40975(16) 0.6285(3) 0.6114(6) 0.0222(10) Uani 1 1 d . . . . .
C5 C 0.23904(19) 0.5869(4) -0.2344(6) 0.0325(12) Uani 1 1 d . . . . .
H5 H 0.218125 0.560189 -0.301497 0.039 Uiso 1 1 calc R U . . .
C6 C 0.38859(16) 0.6517(3) 0.4657(6) 0.0219(10) Uani 1 1 d . . . . .
C7 C 0.32304(15) 0.6690(4) 0.3056(6) 0.0230(10) Uani 1 1 d . . . . .
H7 H 0.291492 0.667337 0.294098 0.028 Uiso 1 1 calc R U . . .
C8 C 0.33911(18) 0.7889(3) -0.0475(7) 0.0271(11) Uani 1 1 d . . . . .
C9 C 0.25678(17) 0.6659(4) -0.2720(6) 0.0295(12) Uani 1 1 d . . . . .
H9 H 0.248555 0.694232 -0.364323 0.035 Uiso 1 1 calc R U . . .
C10 C 0.38560(18) 0.5956(4) 0.7367(6) 0.0250(10) Uani 1 1 d . . . . .
H10 H 0.354291 0.586700 0.727924 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3197(2) 0.8534(4) -0.2922(7) 0.0342(13) Uani 1 1 d . . . . .
H11 H 0.303897 0.850688 -0.385816 0.041 Uiso 1 1 calc R U . . .
C12 C 0.39605(17) 0.6995(4) 0.2035(6) 0.0251(10) Uani 1 1 d . . . . .
H12 H 0.414456 0.718009 0.121438 0.030 Uiso 1 1 calc R U . . .
C13 C 0.25045(18) 0.5426(4) -0.0989(7) 0.0296(12) Uani 1 1 d . . . . .
H13 H 0.237160 0.486924 -0.075907 0.036 Uiso 1 1 calc R U . . .
C14 C 0.34897(16) 0.6940(4) 0.1855(6) 0.0237(10) Uani 1 1 d . . . . .
C15 C 0.47575(16) 0.6153(3) 0.7475(5) 0.0205(10) Uani 1 1 d . . . . .
C16 C 0.28764(17) 0.7059(3) -0.1730(6) 0.0244(11) Uani 1 1 d . . . . .
C17 C 0.31425(18) 0.7853(4) -0.1803(6) 0.0264(11) Uani 1 1 d . . . . .
C18 C 0.41450(16) 0.6779(3) 0.3411(6) 0.0223(10) Uani 1 1 d . . . . .
H18 H 0.446036 0.680681 0.352293 0.027 Uiso 1 1 calc R U . . .
C19 C 0.36751(19) 0.8612(4) -0.0155(7) 0.0303(11) Uani 1 1 d . . . . .
H19 H 0.383317 0.864535 0.077943 0.036 Uiso 1 1 calc R U . . .
C20 C 0.28146(17) 0.5803(4) 0.0027(6) 0.0267(11) Uani 1 1 d . . . . .
H20 H 0.290292 0.550159 0.092624 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3716(2) 0.9257(4) -0.1219(8) 0.0395(14) Uani 1 1 d . . . . .
H21 H 0.390786 0.974755 -0.103392 0.047 Uiso 1 1 calc R U . . .
C22 C 0.34226(17) 0.6456(4) 0.4471(6) 0.0255(11) Uani 1 1 d . . . . .
H22 H 0.323917 0.625853 0.528561 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3472(2) 0.9207(4) -0.2627(8) 0.0397(15) Uani 1 1 d . . . . .
H23 H 0.350851 0.966339 -0.336212 0.048 Uiso 1 1 calc R U . . .
C24 C 0.40657(18) 0.5763(3) 0.8711(6) 0.0229(10) Uani 1 1 d . . . . .
H24 H 0.389758 0.556258 0.956070 0.027 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'
Cl Cl 0.3639 0.7018 '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'
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
C1 N1 C14 123.3(5) . . ?
C8 N1 C1 109.1(4) . . ?
C8 N1 C14 127.5(5) . . ?
C4 N2 C15 120.2(4) . . ?
N1 C1 C16 107.5(4) . . ?
C20 C1 N1 131.1(5) . . ?
C20 C1 C16 121.2(5) . . ?
C3 C2 C15 120.7(4) . . ?
C24 C2 C3 123.0(5) . . ?
C24 C2 C15 116.3(5) . . ?
C2 C3 H3 119.6 . . ?
C3 C3 C2 120.7(3) 4_655 . ?
C3 C3 H3 119.6 4_655 . ?
N2 C4 C6 116.9(4) . . ?
N2 C4 C10 120.1(5) . . ?
C10 C4 C6 123.0(4) . . ?
C9 C5 H5 118.9 . . ?
C9 C5 C13 122.2(5) . . ?
C13 C5 H5 118.9 . . ?
C18 C6 C4 120.7(4) . . ?
C18 C6 C22 118.5(5) . . ?
C22 C6 C4 120.8(4) . . ?
C14 C7 H7 119.4 . . ?
C14 C7 C22 121.2(4) . . ?
C22 C7 H7 119.4 . . ?
N1 C8 C17 109.8(5) . . ?
N1 C8 C19 128.8(5) . . ?
C17 C8 C19 121.4(5) . . ?
C5 C9 H9 120.4 . . ?
C5 C9 C16 119.1(5) . . ?
C16 C9 H9 120.4 . . ?
C4 C10 H10 119.5 . . ?
C24 C10 C4 121.0(5) . . ?
C24 C10 H10 119.5 . . ?
C17 C11 H11 120.6 . . ?
C23 C11 H11 120.6 . . ?
C23 C11 C17 118.8(6) . . ?
C14 C12 H12 120.5 . . ?
C18 C12 H12 120.5 . . ?
C18 C12 C14 119.0(5) . . ?
C5 C13 H13 119.9 . . ?
C20 C13 C5 120.3(5) . . ?
C20 C13 H13 119.9 . . ?
C7 C14 N1 121.8(4) . . ?
C7 C14 C12 119.6(5) . . ?
C12 C14 N1 118.6(4) . . ?
N2 C15 C2 122.6(4) . . ?
N2 C15 C15 119.1(3) . 4_655 ?
C2 C15 C15 118.3(3) . 4_655 ?
C1 C16 C17 106.6(5) . . ?
C9 C16 C1 119.5(5) . . ?
C9 C16 C17 133.9(5) . . ?
C8 C17 C11 119.4(5) . . ?
C8 C17 C16 106.9(5) . . ?
C11 C17 C16 133.6(5) . . ?
C6 C18 H18 118.8 . . ?
C12 C18 C6 122.4(4) . . ?
C12 C18 H18 118.8 . . ?
C8 C19 H19 120.9 . . ?
C21 C19 C8 118.2(6) . . ?
C21 C19 H19 120.9 . . ?
C1 C20 C13 117.6(5) . . ?
C1 C20 H20 121.2 . . ?
C13 C20 H20 121.2 . . ?
C19 C21 H21 119.7 . . ?
C19 C21 C23 120.7(6) . . ?
C23 C21 H21 119.7 . . ?
C6 C22 C7 119.2(5) . . ?
C6 C22 H22 120.4 . . ?
C7 C22 H22 120.4 . . ?
C11 C23 C21 121.4(6) . . ?
C11 C23 H23 119.3 . . ?
C21 C23 H23 119.3 . . ?
C2 C24 H24 120.2 . . ?
C10 C24 C2 119.5(5) . . ?
C10 C24 H24 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
N1 C1 1.393(7) . ?
N1 C8 1.371(7) . ?
N1 C14 1.434(6) . ?
N2 C4 1.336(6) . ?
N2 C15 1.338(6) . ?
C1 C16 1.425(7) . ?
C1 C20 1.388(7) . ?
C2 C3 1.435(7) . ?
C2 C15 1.437(6) . ?
C2 C24 1.403(7) . ?
C3 C3 1.345(10) 4_655 ?
C3 H3 0.9500 . ?
C4 C6 1.472(7) . ?
C4 C10 1.408(7) . ?
C5 H5 0.9500 . ?
C5 C9 1.344(9) . ?
C5 C13 1.409(8) . ?
C6 C18 1.399(7) . ?
C6 C22 1.399(7) . ?
C7 H7 0.9500 . ?
C7 C14 1.364(7) . ?
C7 C22 1.416(7) . ?
C8 C17 1.386(8) . ?
C8 C19 1.411(8) . ?
C9 H9 0.9500 . ?
C9 C16 1.405(8) . ?
C10 H10 0.9500 . ?
C10 C24 1.370(7) . ?
C11 H11 0.9500 . ?
C11 C17 1.431(8) . ?
C11 C23 1.333(10) . ?
C12 H12 0.9500 . ?
C12 C14 1.421(7) . ?
C12 C18 1.369(7) . ?
C13 H13 0.9500 . ?
C13 C20 1.408(8) . ?
C15 C15 1.451(10) 4_655 ?
C16 C17 1.441(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C21 1.356(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C23 1.439(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 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
N1 C1 C16 C9 179.3(4) . . . . ?
N1 C1 C16 C17 1.0(5) . . . . ?
N1 C1 C20 C13 -178.4(5) . . . . ?
N1 C8 C17 C11 -177.8(5) . . . . ?
N1 C8 C17 C16 0.8(6) . . . . ?
N1 C8 C19 C21 179.3(5) . . . . ?
N2 C4 C6 C18 3.1(7) . . . . ?
N2 C4 C6 C22 -178.9(5) . . . . ?
N2 C4 C10 C24 2.9(8) . . . . ?
C1 N1 C8 C17 -0.2(6) . . . . ?
C1 N1 C8 C19 177.6(5) . . . . ?
C1 N1 C14 C7 -48.7(7) . . . . ?
C1 N1 C14 C12 132.1(5) . . . . ?
C1 C16 C17 C8 -1.1(6) . . . . ?
C1 C16 C17 C11 177.2(6) . . . . ?
C3 C2 C15 N2 -177.1(5) . . . . ?
C3 C2 C15 C15 6.4(5) . . . 4_655 ?
C3 C2 C24 C10 -179.5(5) . . . . ?
C4 N2 C15 C2 -4.2(7) . . . . ?
C4 N2 C15 C15 172.2(3) . . . 4_655 ?
C4 C6 C18 C12 179.6(5) . . . . ?
C4 C6 C22 C7 179.6(5) . . . . ?
C4 C10 C24 C2 -2.3(8) . . . . ?
C5 C9 C16 C1 -1.6(7) . . . . ?
C5 C9 C16 C17 176.2(6) . . . . ?
C5 C13 C20 C1 2.3(7) . . . . ?
C6 C4 C10 C24 -178.8(5) . . . . ?
C8 N1 C1 C16 -0.5(5) . . . . ?
C8 N1 C1 C20 174.3(5) . . . . ?
C8 N1 C14 C7 132.0(6) . . . . ?
C8 N1 C14 C12 -47.2(8) . . . . ?
C8 C19 C21 C23 0.6(9) . . . . ?
C9 C5 C13 C20 -0.2(8) . . . . ?
C9 C16 C17 C8 -179.0(5) . . . . ?
C9 C16 C17 C11 -0.7(10) . . . . ?
C10 C4 C6 C18 -175.2(5) . . . . ?
C10 C4 C6 C22 2.8(8) . . . . ?
C13 C5 C9 C16 -0.2(8) . . . . ?
C14 N1 C1 C16 -179.9(4) . . . . ?
C14 N1 C1 C20 -5.1(8) . . . . ?
C14 N1 C8 C17 179.2(5) . . . . ?
C14 N1 C8 C19 -3.0(9) . . . . ?
C14 C7 C22 C6 2.7(8) . . . . ?
C14 C12 C18 C6 -1.1(8) . . . . ?
C15 N2 C4 C6 -178.0(5) . . . . ?
C15 N2 C4 C10 0.4(7) . . . . ?
C15 C2 C3 C3 -6.6(6) . . . 4_655 ?
C15 C2 C24 C10 -1.2(7) . . . . ?
C16 C1 C20 C13 -4.1(7) . . . . ?
C17 C8 C19 C21 -3.1(8) . . . . ?
C17 C11 C23 C21 0.4(9) . . . . ?
C18 C6 C22 C7 -2.4(8) . . . . ?
C18 C12 C14 N1 -179.5(5) . . . . ?
C18 C12 C14 C7 1.3(8) . . . . ?
C19 C8 C17 C11 4.2(8) . . . . ?
C19 C8 C17 C16 -177.2(5) . . . . ?
C19 C21 C23 C11 0.7(10) . . . . ?
C20 C1 C16 C9 3.8(7) . . . . ?
C20 C1 C16 C17 -174.5(4) . . . . ?
C22 C6 C18 C12 1.6(8) . . . . ?
C22 C7 C14 N1 178.7(5) . . . . ?
C22 C7 C14 C12 -2.2(8) . . . . ?
C23 C11 C17 C8 -2.8(8) . . . . ?
C23 C11 C17 C16 179.1(6) . . . . ?
C24 C2 C3 C3 171.7(3) . . . 4_655 ?
C24 C2 C15 N2 4.5(7) . . . . ?
C24 C2 C15 C15 -171.9(3) . . . 4_655 ?
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 0.500 -0.260 461.5 155.1 '4 CH2Cl2'
2 0.500 0.000 -0.285 461.5 155.1 '4 CH2Cl2'
