#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:33:28 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300523 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134622.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_7134622
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, C8 H10'
_chemical_formula_sum            'C56 H40 N4'
_chemical_formula_weight         768.92
_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             2025-04-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-04-29 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                   29.6967(6)
_cell_length_b                   15.1954(3)
_cell_length_c                   8.9495(2)
_cell_measurement_reflns_used    4816
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.1860
_cell_measurement_theta_min      2.9570
_cell_volume                     4038.49(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  44.00   0.50    0.05    --   46.68 -37.00  90.00  140
  2  ω     82.00 111.00   0.50    0.05    --  104.75-125.00-120.00   58
  3  ω     12.00  62.00   0.50    0.05    --   46.68 -57.00-150.00  100
  4  ω     45.00  72.00   0.50    0.05    --  104.75 -61.00 -90.00   54
  5  ω     93.00 121.00   0.50    0.05    --  104.75  30.00-180.00   56
  6  ω     86.00 112.00   0.50    0.05    --   46.68 136.00 104.00   52
  7  ω     85.00 151.00   0.50    0.05    --  104.75 144.00   9.00  132
  8  ω    -25.00   0.00   0.50    0.05    --  -46.68  19.00 150.00   50
  9  ω   -114.00 -70.00   0.50    0.05    -- -102.00 133.00 -73.00   88
 10  ω    -65.00 -31.00   0.50    0.05    -- -102.00 133.00 -73.00   68
 11  ω    -69.00 -31.00   0.50    0.05    -- -102.00  61.00-120.00   76
 12  ω   -157.00 -77.00   0.50    0.05    -- -102.00  -5.00 -96.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0160257000
_diffrn_orient_matrix_UB_12      0.0961912000
_diffrn_orient_matrix_UB_13      -0.0111953000
_diffrn_orient_matrix_UB_21      -0.0493316000
_diffrn_orient_matrix_UB_22      -0.0313577000
_diffrn_orient_matrix_UB_23      0.0018988000
_diffrn_orient_matrix_UB_31      -0.0004255000
_diffrn_orient_matrix_UB_32      0.0065903000
_diffrn_orient_matrix_UB_33      0.1717736000
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7121
_diffrn_reflns_point_group_measured_fraction_full 0.735
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.328
_diffrn_reflns_theta_min         3.267
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94856
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 661 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(6)
_refine_ls_extinction_coef       0.00079(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+0.7300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.360
_reflns_Friedel_fraction_full    0.434
_reflns_Friedel_fraction_max     0.390
_reflns_number_gt                2707
_reflns_number_total             2963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01950h2.cif
_cod_data_source_block           yxw-k2-p_0831_auto
_cod_depositor_comments
'Adding full bibliography for 7134621--7134626.cif.'
_cod_database_code               7134622
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C13 = C31-C30 = C30-C27 = C3-C27 = C3-C25 = C25-C13
 1.395 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C13 \\sim C3 \\sim C25 \\sim C27 \\sim C29 \\sim C30 \\sim C7 \\sim C31: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: C3(0.5) H3(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C13(0.5)
 C25(0.5) H25(0.5) C27(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C21(H21), C23(H23), C26(H26), C28(H28), C3(H3),
 C25(H25), C30(H30), C31(H31)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C29(H29A,H29B,H29C)
;
_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 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.739
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 0.67102(6) 0.71324(12) 0.3169(2) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.54617(6) 0.62925(12) -0.2467(2) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.61243(7) 0.64587(15) -0.0979(2) 0.0299(5) Uani 1 1 d . . . . .
C2 C 0.60496(7) 0.69481(15) 0.1581(3) 0.0337(5) Uani 1 1 d . . . . .
H2 H 0.586308 0.712771 0.238731 0.040 Uiso 1 1 calc R U . . .
C4 C 0.70213(7) 0.66253(15) 0.3975(3) 0.0322(5) Uani 1 1 d . . . . .
C5 C 0.68029(8) 0.85318(18) 0.6398(3) 0.0472(6) Uani 1 1 d . . . . .
H5 H 0.695989 0.851593 0.732290 0.057 Uiso 1 1 calc R U . . .
C6 C 0.61614(7) 0.59517(16) -0.3680(3) 0.0334(5) Uani 1 1 d . . . . .
H6 H 0.647869 0.588488 -0.360886 0.040 Uiso 1 1 calc R U . . .
C8 C 0.54735(7) 0.58630(14) -0.5084(3) 0.0298(5) Uani 1 1 d . . . . .
C9 C 0.63320(8) 0.85924(17) 0.3650(3) 0.0446(6) Uani 1 1 d . . . . .
H9 H 0.617689 0.861941 0.272277 0.054 Uiso 1 1 calc R U . . .
C10 C 0.59453(7) 0.57826(15) -0.4997(2) 0.0325(5) Uani 1 1 d . . . . .
H10 H 0.611304 0.561093 -0.585275 0.039 Uiso 1 1 calc R U . . .
C11 C 0.76120(8) 0.58743(18) 0.5982(3) 0.0444(6) Uani 1 1 d . . . . .
H11 H 0.781989 0.561031 0.665269 0.053 Uiso 1 1 calc R U . . .
C12 C 0.52457(6) 0.60987(14) -0.3759(3) 0.0284(4) Uani 1 1 d . . . . .
C14 C 0.52277(7) 0.56962(15) -0.6431(3) 0.0322(5) Uani 1 1 d . . . . .
H14 H 0.538605 0.558453 -0.733403 0.039 Uiso 1 1 calc R U . . .
C15 C 0.67832(7) 0.66332(16) 0.0593(3) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.710061 0.660086 0.071397 0.041 Uiso 1 1 calc R U . . .
C16 C 0.58586(7) 0.67311(15) 0.0221(3) 0.0323(5) Uani 1 1 d . . . . .
H16 H 0.554129 0.676803 0.010204 0.039 Uiso 1 1 calc R U . . .
C17 C 0.74268(7) 0.66808(18) 0.6328(3) 0.0409(6) Uani 1 1 d . . . . .
H17 H 0.750345 0.697143 0.723240 0.049 Uiso 1 1 calc R U . . .
C18 C 0.59089(7) 0.62272(14) -0.2425(2) 0.0290(4) Uani 1 1 d . . . . .
C19 C 0.71999(7) 0.58045(16) 0.3639(3) 0.0361(5) Uani 1 1 d . . . . .
H19 H 0.712079 0.550412 0.274597 0.043 Uiso 1 1 calc R U . . .
C20 C 0.66121(7) 0.78848(16) 0.4003(3) 0.0360(5) Uani 1 1 d . . . . .
C21 C 0.62896(10) 0.92518(19) 0.4703(4) 0.0542(7) Uani 1 1 d . . . . .
H21 H 0.610069 0.974096 0.449254 0.065 Uiso 1 1 calc R U . . .
C22 C 0.65153(7) 0.69043(15) 0.1772(2) 0.0317(5) Uani 1 1 d . . . . .
C23 C 0.65162(9) 0.92193(19) 0.6065(4) 0.0555(7) Uani 1 1 d . . . . .
H23 H 0.647272 0.967661 0.677451 0.067 Uiso 1 1 calc R U . . .
C24 C 0.71221(7) 0.70657(16) 0.5317(3) 0.0346(5) Uani 1 1 d . . . . .
C26 C 0.65896(7) 0.64086(16) -0.0765(3) 0.0331(5) Uani 1 1 d . . . . .
H26 H 0.677656 0.621756 -0.156329 0.040 Uiso 1 1 calc R U . . .
C28 C 0.74984(8) 0.54399(17) 0.4659(3) 0.0426(6) Uani 1 1 d . . . . .
H28 H 0.762846 0.488178 0.445281 0.051 Uiso 1 1 calc R U . . .
C32 C 0.68575(7) 0.78605(16) 0.5350(3) 0.0386(5) Uani 1 1 d . . . . .
C3 C 0.5440(5) 0.8704(10) -0.0987(16) 0.086(3) Uani 0.5 1 d D U P A -1
H3 H 0.574169 0.872657 -0.063776 0.104 Uiso 0.5 1 calc R U P A -1
C7 C 0.4855(4) 0.8306(7) -0.4642(14) 0.134(5) Uani 0.5 1 d . U P A -1
H7A H 0.507205 0.786128 -0.497699 0.201 Uiso 0.5 1 calc R U P A -1
H7B H 0.489703 0.884698 -0.522039 0.201 Uiso 0.5 1 calc R U P A -1
H7C H 0.454840 0.808467 -0.479142 0.201 Uiso 0.5 1 calc R U P A -1
C13 C 0.4928(4) 0.8493(4) -0.3031(11) 0.088(3) Uani 0.5 1 d D U P A -1
C25 C 0.5364(5) 0.8504(10) -0.2478(18) 0.088(4) Uani 0.5 1 d D U P A -1
H25 H 0.561085 0.837472 -0.311915 0.105 Uiso 0.5 1 calc R U P A -1
C27 C 0.5094(3) 0.8872(5) 0.0018(13) 0.093(3) Uani 0.5 1 d D U P A -1
C29 C 0.5179(4) 0.9069(7) 0.1637(14) 0.148(5) Uani 0.5 1 d . U P A -1
H29A H 0.547166 0.936126 0.174261 0.222 Uiso 0.5 1 calc R U P A -1
H29B H 0.518060 0.851818 0.220706 0.222 Uiso 0.5 1 calc R U P A -1
H29C H 0.494133 0.945519 0.201707 0.222 Uiso 0.5 1 calc R U P A -1
C30 C 0.4659(4) 0.8845(10) -0.0526(16) 0.090(4) Uani 0.5 1 d D U P A -1
H30 H 0.441309 0.895704 0.012488 0.107 Uiso 0.5 1 calc R U P A -1
C31 C 0.4580(5) 0.8654(11) -0.2022(15) 0.084(3) Uani 0.5 1 d D U P A -1
H31 H 0.427759 0.863298 -0.236875 0.101 Uiso 0.5 1 calc R U P A -1
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'
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
C4 N1 C22 125.92(19) . . ?
C20 N1 C4 108.22(18) . . ?
C20 N1 C22 125.83(19) . . ?
C18 N2 C12 118.68(18) . . ?
C16 C1 C18 119.81(18) . . ?
C16 C1 C26 118.0(2) . . ?
C26 C1 C18 122.17(19) . . ?
C16 C2 H2 119.9 . . ?
C16 C2 C22 120.2(2) . . ?
C22 C2 H2 119.9 . . ?
N1 C4 C24 108.5(2) . . ?
C19 C4 N1 129.3(2) . . ?
C19 C4 C24 122.1(2) . . ?
C23 C5 H5 120.7 . . ?
C23 C5 C32 118.7(3) . . ?
C32 C5 H5 120.7 . . ?
C10 C6 H6 120.3 . . ?
C10 C6 C18 119.48(19) . . ?
C18 C6 H6 120.3 . . ?
C10 C8 C12 116.89(19) . . ?
C10 C8 C14 122.6(2) . . ?
C12 C8 C14 120.54(19) . . ?
C20 C9 H9 121.4 . . ?
C21 C9 H9 121.4 . . ?
C21 C9 C20 117.3(3) . . ?
C6 C10 C8 119.9(2) . . ?
C6 C10 H10 120.1 . . ?
C8 C10 H10 120.1 . . ?
C17 C11 H11 119.5 . . ?
C17 C11 C28 120.9(2) . . ?
C28 C11 H11 119.5 . . ?
N2 C12 C8 123.06(18) . . ?
N2 C12 C12 118.26(11) . 4_655 ?
C8 C12 C12 118.63(12) . 4_655 ?
C8 C14 H14 119.7 . . ?
C14 C14 C8 120.64(12) 4_655 . ?
C14 C14 H14 119.7 4_655 . ?
C22 C15 H15 119.9 . . ?
C22 C15 C26 120.20(19) . . ?
C26 C15 H15 119.9 . . ?
C1 C16 H16 119.5 . . ?
C2 C16 C1 121.08(19) . . ?
C2 C16 H16 119.5 . . ?
C11 C17 H17 120.6 . . ?
C11 C17 C24 118.8(2) . . ?
C24 C17 H17 120.6 . . ?
N2 C18 C1 115.86(19) . . ?
N2 C18 C6 121.88(19) . . ?
C6 C18 C1 122.26(18) . . ?
C4 C19 H19 121.3 . . ?
C28 C19 C4 117.4(2) . . ?
C28 C19 H19 121.3 . . ?
N1 C20 C32 109.1(2) . . ?
C9 C20 N1 129.3(2) . . ?
C9 C20 C32 121.5(2) . . ?
C9 C21 H21 119.1 . . ?
C9 C21 C23 121.8(3) . . ?
C23 C21 H21 119.1 . . ?
C2 C22 N1 120.0(2) . . ?
C15 C22 N1 120.63(18) . . ?
C15 C22 C2 119.3(2) . . ?
C5 C23 C21 120.9(3) . . ?
C5 C23 H23 119.5 . . ?
C21 C23 H23 119.5 . . ?
C4 C24 C32 107.5(2) . . ?
C17 C24 C4 119.2(2) . . ?
C17 C24 C32 133.3(2) . . ?
C1 C26 H26 119.4 . . ?
C15 C26 C1 121.1(2) . . ?
C15 C26 H26 119.4 . . ?
C11 C28 H28 119.2 . . ?
C19 C28 C11 121.5(2) . . ?
C19 C28 H28 119.2 . . ?
C5 C32 C20 119.7(2) . . ?
C5 C32 C24 133.6(2) . . ?
C20 C32 C24 106.6(2) . . ?
C25 C3 H3 118.5 . . ?
C25 C3 C27 123.0(15) . . ?
C27 C3 H3 118.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C7 H7A 109.5 . . ?
C13 C7 H7B 109.5 . . ?
C13 C7 H7C 109.5 . . ?
C25 C13 C7 119.0(12) . . ?
C25 C13 C31 117.4(9) . . ?
C31 C13 C7 123.7(10) . . ?
C3 C25 C13 119.8(16) . . ?
C3 C25 H25 120.1 . . ?
C13 C25 H25 120.1 . . ?
C3 C27 C29 122.5(9) . . ?
C30 C27 C3 117.2(10) . . ?
C30 C27 C29 120.3(11) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30 119.8 . . ?
C27 C30 C31 120.3(15) . . ?
C31 C30 H30 119.8 . . ?
C13 C31 H31 118.8 . . ?
C30 C31 C13 122.3(13) . . ?
C30 C31 H31 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
N1 C4 1.402(3) . ?
N1 C20 1.396(3) . ?
N1 C22 1.421(3) . ?
N2 C12 1.355(3) . ?
N2 C18 1.332(3) . ?
C1 C16 1.396(3) . ?
C1 C18 1.485(3) . ?
C1 C26 1.397(3) . ?
C2 H2 0.9500 . ?
C2 C16 1.382(3) . ?
C2 C22 1.395(3) . ?
C4 C19 1.388(3) . ?
C4 C24 1.407(3) . ?
C5 H5 0.9500 . ?
C5 C23 1.380(4) . ?
C5 C32 1.395(4) . ?
C6 H6 0.9500 . ?
C6 C10 1.366(3) . ?
C6 C18 1.414(3) . ?
C8 C10 1.409(3) . ?
C8 C12 1.412(3) . ?
C8 C14 1.432(3) . ?
C9 H9 0.9500 . ?
C9 C20 1.396(3) . ?
C9 C21 1.381(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C17 1.378(4) . ?
C11 C28 1.397(4) . ?
C12 C12 1.459(4) 4_655 ?
C14 C14 1.352(4) 4_655 ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C22 1.385(3) . ?
C15 C26 1.387(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C24 1.407(3) . ?
C19 H19 0.9500 . ?
C19 C28 1.388(3) . ?
C20 C32 1.409(3) . ?
C21 H21 0.9500 . ?
C21 C23 1.393(4) . ?
C23 H23 0.9500 . ?
C24 C32 1.441(3) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C3 C25 1.387(10) . ?
C3 C27 1.389(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C13 1.485(13) . ?
C13 C25 1.388(10) . ?
C13 C31 1.395(10) . ?
C25 H25 0.9500 . ?
C27 C29 1.500(14) . ?
C27 C30 1.381(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(10) . ?
C31 H31 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 C4 C19 C28 -178.7(2) . . . . ?
N1 C4 C24 C17 179.57(18) . . . . ?
N1 C4 C24 C32 1.2(2) . . . . ?
N1 C20 C32 C5 -177.8(2) . . . . ?
N1 C20 C32 C24 1.1(2) . . . . ?
C4 N1 C20 C9 178.1(2) . . . . ?
C4 N1 C20 C32 -0.4(2) . . . . ?
C4 N1 C22 C2 129.8(2) . . . . ?
C4 N1 C22 C15 -49.9(3) . . . . ?
C4 C19 C28 C11 0.7(3) . . . . ?
C4 C24 C32 C5 177.3(3) . . . . ?
C4 C24 C32 C20 -1.4(2) . . . . ?
C9 C20 C32 C5 3.6(3) . . . . ?
C9 C20 C32 C24 -177.5(2) . . . . ?
C9 C21 C23 C5 1.7(4) . . . . ?
C10 C6 C18 N2 2.9(3) . . . . ?
C10 C6 C18 C1 -177.3(2) . . . . ?
C10 C8 C12 N2 3.7(3) . . . . ?
C10 C8 C12 C12 -173.62(14) . . . 4_655 ?
C10 C8 C14 C14 173.44(15) . . . 4_655 ?
C11 C17 C24 C4 -1.1(3) . . . . ?
C11 C17 C24 C32 176.9(2) . . . . ?
C12 N2 C18 C1 179.36(18) . . . . ?
C12 N2 C18 C6 -0.8(3) . . . . ?
C12 C8 C10 C6 -1.6(3) . . . . ?
C12 C8 C14 C14 -5.0(2) . . . 4_655 ?
C14 C8 C10 C6 179.9(2) . . . . ?
C14 C8 C12 N2 -177.71(19) . . . . ?
C14 C8 C12 C12 4.9(2) . . . 4_655 ?
C16 C1 C18 N2 -0.5(3) . . . . ?
C16 C1 C18 C6 179.7(2) . . . . ?
C16 C1 C26 C15 -0.8(3) . . . . ?
C16 C2 C22 N1 179.7(2) . . . . ?
C16 C2 C22 C15 -0.6(3) . . . . ?
C17 C11 C28 C19 0.7(4) . . . . ?
C17 C24 C32 C5 -0.8(4) . . . . ?
C17 C24 C32 C20 -179.5(2) . . . . ?
C18 N2 C12 C8 -2.5(3) . . . . ?
C18 N2 C12 C12 174.83(13) . . . 4_655 ?
C18 C1 C16 C2 179.8(2) . . . . ?
C18 C1 C26 C15 179.6(2) . . . . ?
C18 C6 C10 C8 -1.5(3) . . . . ?
C19 C4 C24 C17 2.5(3) . . . . ?
C19 C4 C24 C32 -175.9(2) . . . . ?
C20 N1 C4 C19 176.3(2) . . . . ?
C20 N1 C4 C24 -0.5(2) . . . . ?
C20 N1 C22 C2 -47.6(3) . . . . ?
C20 N1 C22 C15 132.7(2) . . . . ?
C20 C9 C21 C23 0.1(4) . . . . ?
C21 C9 C20 N1 179.0(2) . . . . ?
C21 C9 C20 C32 -2.7(3) . . . . ?
C22 N1 C4 C19 -1.6(4) . . . . ?
C22 N1 C4 C24 -178.31(19) . . . . ?
C22 N1 C20 C9 -4.1(4) . . . . ?
C22 N1 C20 C32 177.44(19) . . . . ?
C22 C2 C16 C1 0.5(3) . . . . ?
C22 C15 C26 C1 0.7(4) . . . . ?
C23 C5 C32 C20 -1.7(4) . . . . ?
C23 C5 C32 C24 179.8(2) . . . . ?
C24 C4 C19 C28 -2.3(3) . . . . ?
C26 C1 C16 C2 0.2(3) . . . . ?
C26 C1 C18 N2 179.1(2) . . . . ?
C26 C1 C18 C6 -0.8(3) . . . . ?
C26 C15 C22 N1 179.8(2) . . . . ?
C26 C15 C22 C2 0.1(3) . . . . ?
C28 C11 C17 C24 -0.5(3) . . . . ?
C32 C5 C23 C21 -0.9(4) . . . . ?
C3 C27 C30 C31 0.1(17) . . . . ?
C7 C13 C25 C3 178.1(11) . . . . ?
C7 C13 C31 C30 -178.7(12) . . . . ?
C25 C3 C27 C29 178.7(12) . . . . ?
C25 C3 C27 C30 -0.8(16) . . . . ?
C25 C13 C31 C30 1.8(15) . . . . ?
C27 C3 C25 C13 2(2) . . . . ?
C27 C30 C31 C13 -1(2) . . . . ?
C29 C27 C30 C31 -179.4(11) . . . . ?
C31 C13 C25 C3 -2.4(14) . . . . ?
