#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:33:28 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300523 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134624.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_7134624
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, C7 H8'
_chemical_formula_sum            'C55 H38 N4'
_chemical_formula_weight         754.89
_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
_audit_creation_date             2025-01-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-25 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                   30.1235(7)
_cell_length_b                   14.8515(4)
_cell_length_c                   8.8086(2)
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7840
_cell_measurement_theta_min      2.9340
_cell_volume                     3940.78(17)
_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 2018/3 (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 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  16.00   0.50    0.05    --   44.63 -19.00  60.00   62
  2  ω    -24.00   9.00   0.50    0.05    --   44.63 -36.00  28.00   66
  3  ω     12.00  38.00   0.50    0.05    --   44.63 -36.00  28.00   52
  4  ω    -31.00  19.00   0.50    0.05    --   44.63 -19.00 -30.00  100
  5  ω    -33.00  22.00   0.50    0.05    --   44.63 -19.00 -90.00  110
  6  ω     42.00  67.00   0.50    0.05    --  108.93 -61.00 -60.00   50
  7  ω     40.00  67.00   0.50    0.05    --  108.93 -61.00-150.00   54
  8  ω     45.00 108.00   0.50    0.05    --  108.93-125.00-180.00  126
  9  ω     41.00  67.00   0.50    0.05    --  108.93 -61.00  30.00   52
 10  ω     36.00  68.00   0.50    0.05    --  108.93-135.00 163.00   64
 11  ω    -53.00 -27.00   0.50    0.05    -- -100.00  45.00-150.00   52
 12  ω    -54.00 -28.00   0.50    0.05    -- -100.00  45.00   0.00   52
 13  ω   -123.00 -97.00   0.50    0.05    -- -100.00 -36.00  28.00   52
 14  ω   -170.00-127.00   0.50    0.05    -- -100.00-135.00 163.00   86
 15  ω   -122.00 -84.00   0.50    0.05    -- -100.00-135.00 163.00   76
 16  ω   -168.00-103.00   0.50    0.05    -- -100.00 -85.00-134.00  130
 17  ω   -147.00-121.00   0.50    0.05    -- -100.00 -36.00  28.00   52
 18  ω    -31.00   5.00   0.50    0.05    --   44.63 -19.00   0.00   72
 19  ω     -9.00  18.00   0.50    0.05    --   44.63 -19.00-150.00   54
 20  ω    -27.00   1.00   0.50    0.05    --   44.63 -19.00-180.00   56
 21  ω    -54.00 -29.00   0.50    0.05    -- -100.00  45.00 150.00   50
 22  ω   -173.00-129.00   0.50    0.05    -- -100.00 -45.00 150.00   88
 23  ω   -155.00-124.00   0.50    0.05    -- -100.00-125.00 150.00   62
 24  ω   -112.00 -86.00   0.50    0.05    -- -100.00-125.00 150.00   52
 25  ω    -59.00 -29.00   0.50    0.05    -- -100.00  61.00  90.00   60
 26  ω   -104.00 -79.00   0.50    0.05    -- -100.00 -45.00 150.00   50
 27  ω     59.00  88.00   0.50    0.05    --  108.93 -77.00-150.00   58
 28  ω     35.00  68.00   0.50    0.05    --  108.93 -61.00 120.00   66
 29  ω     46.00  72.00   0.50    0.05    --  108.93 -77.00 -60.00   52
 30  ω     35.00  68.00   0.50    0.05    --  108.93 -61.00-180.00   66
 31  ω     41.00  99.00   0.50    0.05    --  108.93 -94.00  30.00  116
 32  ω    -89.00 -64.00   0.50    0.05    --  -44.63 135.00-131.00   50
;
_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      0.0123013000
_diffrn_orient_matrix_UB_12      0.0997362000
_diffrn_orient_matrix_UB_13      0.0235425000
_diffrn_orient_matrix_UB_21      -0.0435966000
_diffrn_orient_matrix_UB_22      0.0285006000
_diffrn_orient_matrix_UB_23      -0.0779218000
_diffrn_orient_matrix_UB_31      -0.0238004000
_diffrn_orient_matrix_UB_32      -0.0007819000
_diffrn_orient_matrix_UB_33      0.1546800000
_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  0.0628
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13292
_diffrn_reflns_point_group_measured_fraction_full 0.738
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.312
_diffrn_reflns_theta_min         5.959
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89116
_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    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0601
_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)+(0.1101P)²+0.2140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_full    0.443
_reflns_Friedel_fraction_max     0.407
_reflns_number_gt                2403
_reflns_number_total             2981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01950h2.cif
_cod_data_source_block           yxw-kz-tol_0113_auto
_cod_depositor_comments
'Adding full bibliography for 7134621--7134626.cif.'
_cod_database_code               7134624
_shelx_shelxl_version_number     2018/3
_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
 C3-C25
 1.395 with sigma of 0.005
 C25-C13
 1.395 with sigma of 0.005
 C13-C27
 1.395 with sigma of 0.005
3. Rigid bond restraints
 C10, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
5. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H7C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C3(H3),
 C13(H13), C25(H25)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.785
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 0.67036(10) 0.7865(2) 0.8120(3) 0.0395(7) Uani 1 1 d . . . . .
N2 N 0.54565(10) 0.8613(2) 0.2365(4) 0.0393(7) Uani 1 1 d . . . . .
C1 C 0.54675(12) 0.9111(3) -0.0254(4) 0.0375(8) Uani 1 1 d . . . . .
C2 C 0.71954(13) 0.9227(3) 0.8439(5) 0.0426(9) Uani 1 1 d . . . . .
H2 H 0.710666 0.951682 0.752692 0.051 Uiso 1 1 calc R U . . .
C4 C 0.71321(13) 0.7995(3) 1.0242(5) 0.0431(9) Uani 1 1 d . . . . .
C5 C 0.68148(18) 0.6553(3) 1.1529(6) 0.0600(13) Uani 1 1 d . . . . .
H5 H 0.698108 0.659768 1.244244 0.072 Uiso 1 1 calc R U . . .
C6 C 0.67657(12) 0.8318(3) 0.5469(4) 0.0411(8) Uani 1 1 d . . . . .
H6 H 0.707871 0.835986 0.558067 0.049 Uiso 1 1 calc R U . . .
C8 C 0.58966(12) 0.8700(3) 0.2416(4) 0.0375(8) Uani 1 1 d . . . . .
C9 C 0.76337(15) 0.9206(3) 1.0756(5) 0.0528(11) Uani 1 1 d . . . . .
H9 H 0.785207 0.948190 1.137982 0.063 Uiso 1 1 calc R U . . .
C10 C 0.63243(17) 0.6407(3) 0.8785(6) 0.0580(11) Uani 1 1 d . U . . .
H10 H 0.616200 0.634428 0.786657 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6292(2) 0.5781(3) 0.9966(7) 0.0726(16) Uani 1 1 d . . . . .
H11 H 0.610151 0.527699 0.983578 0.087 Uiso 1 1 calc R U . . .
C12 C 0.52416(12) 0.8830(3) 0.1069(4) 0.0376(8) Uani 1 1 d . . . . .
C14 C 0.66091(14) 0.7129(3) 0.9043(5) 0.0448(9) Uani 1 1 d . U . . .
C15 C 0.61109(12) 0.8468(2) 0.3879(4) 0.0373(8) Uani 1 1 d . . . . .
C16 C 0.70201(12) 0.8400(2) 0.8849(4) 0.0380(8) Uani 1 1 d . . . . .
C17 C 0.59303(13) 0.9206(3) -0.0152(5) 0.0409(8) Uani 1 1 d . . . . .
H17 H 0.609570 0.939625 -0.101242 0.049 Uiso 1 1 calc R U . . .
C18 C 0.74447(14) 0.8395(3) 1.1192(5) 0.0495(10) Uani 1 1 d . . . . .
H18 H 0.752694 0.811766 1.212159 0.059 Uiso 1 1 calc R U . . .
C19 C 0.61403(12) 0.9027(3) 0.1167(5) 0.0409(8) Uani 1 1 d . . . . .
H19 H 0.645120 0.912076 0.125315 0.049 Uiso 1 1 calc R U . . .
C20 C 0.52224(12) 0.9310(2) -0.1610(4) 0.0396(8) Uani 1 1 d . . . . .
H20 H 0.537779 0.944384 -0.252149 0.047 Uiso 1 1 calc R U . . .
C21 C 0.58537(12) 0.8193(3) 0.5126(4) 0.0425(9) Uani 1 1 d . . . . .
H21 H 0.554087 0.814223 0.501948 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6523(2) 0.5858(3) 1.1306(7) 0.0722(16) Uani 1 1 d . . . . .
H22 H 0.647930 0.542514 1.208606 0.087 Uiso 1 1 calc R U . . .
C23 C 0.75035(14) 0.9619(3) 0.9398(5) 0.0481(9) Uani 1 1 d . . . . .
H23 H 0.762996 1.018245 0.912843 0.058 Uiso 1 1 calc R U . . .
C24 C 0.65061(12) 0.8054(3) 0.6696(4) 0.0376(8) Uani 1 1 d . . . . .
C26 C 0.65703(12) 0.8520(3) 0.4081(4) 0.0392(8) Uani 1 1 d . . . . .
H26 H 0.675268 0.869688 0.325311 0.047 Uiso 1 1 calc R U . . .
C28 C 0.60487(12) 0.7994(3) 0.6502(5) 0.0413(8) Uani 1 1 d . . . . .
H28 H 0.586775 0.781329 0.733145 0.050 Uiso 1 1 calc R U . . .
C29 C 0.68618(14) 0.7195(3) 1.0374(5) 0.0479(10) Uani 1 1 d . . . . .
C3 C 0.500000 0.6557(8) 0.2810(16) 0.107(3) Uani 1 2 d DS TU P . .
H3 H 0.499999 0.719265 0.292578 0.129 Uiso 1 2 calc R U P . .
C7 C 0.500000 0.3644(9) 0.252(3) 0.171(7) Uani 1 2 d S TU P . .
H7A H 0.496000 0.338360 0.352940 0.256 Uiso 0.5 1 calc R U P A -1
H7B H 0.528336 0.344004 0.209106 0.256 Uiso 0.5 1 calc R U P A -1
H7C H 0.475664 0.344932 0.185466 0.256 Uiso 0.5 1 calc R U P A -1
C13 C 0.4607(3) 0.5189(5) 0.2633(15) 0.136(3) Uani 1 1 d D U . . .
H13 H 0.433410 0.487244 0.256277 0.164 Uiso 1 1 calc R U . . .
C25 C 0.4599(2) 0.6120(5) 0.2731(13) 0.128(3) Uani 1 1 d D U . . .
H25 H 0.432660 0.644317 0.274235 0.153 Uiso 1 1 calc R U . . .
C27 C 0.500000 0.4702(8) 0.263(2) 0.140(5) Uani 1 2 d DS TU P . .
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
C14 N1 C16 108.5(3) . . ?
C14 N1 C24 125.9(3) . . ?
C16 N1 C24 125.6(3) . . ?
C8 N2 C12 118.8(3) . . ?
C12 C1 C20 120.0(3) . . ?
C17 C1 C12 117.1(3) . . ?
C17 C1 C20 122.9(3) . . ?
C16 C2 H2 121.0 . . ?
C23 C2 H2 121.0 . . ?
C23 C2 C16 118.0(4) . . ?
C16 C4 C29 106.6(4) . . ?
C18 C4 C16 120.2(4) . . ?
C18 C4 C29 133.1(4) . . ?
C22 C5 H5 120.9 . . ?
C22 C5 C29 118.2(5) . . ?
C29 C5 H5 120.9 . . ?
C24 C6 H6 119.8 . . ?
C24 C6 C26 120.4(3) . . ?
C26 C6 H6 119.8 . . ?
N2 C8 C15 116.1(3) . . ?
N2 C8 C19 121.7(4) . . ?
C19 C8 C15 122.1(3) . . ?
C18 C9 H9 119.9 . . ?
C18 C9 C23 120.1(4) . . ?
C23 C9 H9 119.9 . . ?
C11 C10 H10 122.1 . . ?
C14 C10 H10 122.1 . . ?
C14 C10 C11 115.7(5) . . ?
C10 C11 H11 118.4 . . ?
C22 C11 C10 123.2(5) . . ?
C22 C11 H11 118.4 . . ?
N2 C12 C1 122.5(3) . . ?
N2 C12 C12 118.6(2) . 4_655 ?
C1 C12 C12 118.8(2) . 4_655 ?
N1 C14 C29 108.8(3) . . ?
C10 C14 N1 129.5(4) . . ?
C10 C14 C29 121.7(4) . . ?
C21 C15 C8 120.5(3) . . ?
C26 C15 C8 122.0(3) . . ?
C26 C15 C21 117.5(3) . . ?
N1 C16 C4 108.8(3) . . ?
C2 C16 N1 130.1(3) . . ?
C2 C16 C4 121.0(4) . . ?
C1 C17 H17 120.0 . . ?
C19 C17 C1 120.1(4) . . ?
C19 C17 H17 120.0 . . ?
C4 C18 H18 120.6 . . ?
C9 C18 C4 118.8(4) . . ?
C9 C18 H18 120.6 . . ?
C8 C19 H19 120.1 . . ?
C17 C19 C8 119.7(3) . . ?
C17 C19 H19 120.1 . . ?
C1 C20 H20 119.5 . . ?
C20 C20 C1 121.0(2) 4_655 . ?
C20 C20 H20 119.5 4_655 . ?
C15 C21 H21 119.5 . . ?
C28 C21 C15 121.0(3) . . ?
C28 C21 H21 119.5 . . ?
C5 C22 C11 120.7(5) . . ?
C5 C22 H22 119.6 . . ?
C11 C22 H22 119.6 . . ?
C2 C23 C9 121.7(4) . . ?
C2 C23 H23 119.1 . . ?
C9 C23 H23 119.1 . . ?
C6 C24 N1 120.5(3) . . ?
C6 C24 C28 118.7(3) . . ?
C28 C24 N1 120.8(3) . . ?
C6 C26 C15 121.3(3) . . ?
C6 C26 H26 119.3 . . ?
C15 C26 H26 119.3 . . ?
C21 C28 C24 121.1(3) . . ?
C21 C28 H28 119.5 . . ?
C24 C28 H28 119.5 . . ?
C5 C29 C4 132.4(4) . . ?
C14 C29 C4 107.2(3) . . ?
C14 C29 C5 120.3(4) . . ?
C25 C3 H3 118.3 . . ?
C25 C3 H3 118.3 4_655 . ?
C25 C3 C25 123.3(11) . 4_655 ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C27 C7 H7A 109.5 . . ?
C27 C7 H7B 109.5 . . ?
C27 C7 H7C 109.5 . . ?
C25 C13 H13 118.8 . . ?
C25 C13 C27 122.4(9) . . ?
C27 C13 H13 118.8 . . ?
C3 C25 C13 117.2(8) . . ?
C3 C25 H25 121.4 . . ?
C13 C25 H25 121.4 . . ?
C13 C27 C7 121.4(6) 4_655 . ?
C13 C27 C7 121.4(6) . . ?
C13 C27 C13 117.1(11) . 4_655 ?
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 C14 1.392(5) . ?
N1 C16 1.397(5) . ?
N1 C24 1.416(5) . ?
N2 C8 1.333(5) . ?
N2 C12 1.351(5) . ?
C1 C12 1.413(5) . ?
C1 C17 1.404(5) . ?
C1 C20 1.435(5) . ?
C2 H2 0.9500 . ?
C2 C16 1.385(5) . ?
C2 C23 1.383(5) . ?
C4 C16 1.407(5) . ?
C4 C18 1.393(6) . ?
C4 C29 1.446(6) . ?
C5 H5 0.9500 . ?
C5 C22 1.370(8) . ?
C5 C29 1.402(6) . ?
C6 H6 0.9500 . ?
C6 C24 1.390(5) . ?
C6 C26 1.390(5) . ?
C8 C15 1.482(5) . ?
C8 C19 1.409(5) . ?
C9 H9 0.9500 . ?
C9 C18 1.386(7) . ?
C9 C23 1.400(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(7) . ?
C10 C14 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C22 1.374(9) . ?
C12 C12 1.456(7) 4_655 ?
C14 C29 1.402(6) . ?
C15 C21 1.406(5) . ?
C15 C26 1.397(5) . ?
C17 H17 0.9500 . ?
C17 C19 1.350(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C20 1.340(7) 4_655 ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C28 1.379(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C28 1.391(5) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C3 C25 1.373(5) 4_655 ?
C3 C25 1.373(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C27 1.575(18) . ?
C13 H13 0.9500 . ?
C13 C25 1.386(6) . ?
C13 C27 1.386(5) . ?
C25 H25 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 C14 C29 C4 -1.6(4) . . . . ?
N1 C14 C29 C5 177.4(4) . . . . ?
N1 C24 C28 C21 178.8(4) . . . . ?
N2 C8 C15 C21 -1.2(5) . . . . ?
N2 C8 C15 C26 179.3(3) . . . . ?
N2 C8 C19 C17 -4.2(6) . . . . ?
C1 C17 C19 C8 3.3(6) . . . . ?
C6 C24 C28 C21 -0.1(6) . . . . ?
C8 N2 C12 C1 2.6(5) . . . . ?
C8 N2 C12 C12 -173.3(2) . . . 4_655 ?
C8 C15 C21 C28 -178.6(3) . . . . ?
C8 C15 C26 C6 178.7(3) . . . . ?
C10 C11 C22 C5 -2.5(9) . . . . ?
C10 C14 C29 C4 177.5(4) . . . . ?
C10 C14 C29 C5 -3.5(6) . . . . ?
C11 C10 C14 N1 -178.2(4) . . . . ?
C11 C10 C14 C29 2.9(6) . . . . ?
C12 N2 C8 C15 178.8(3) . . . . ?
C12 N2 C8 C19 1.2(5) . . . . ?
C12 C1 C17 C19 0.3(5) . . . . ?
C12 C1 C20 C20 5.9(4) . . . 4_655 ?
C14 N1 C16 C2 -175.0(4) . . . . ?
C14 N1 C16 C4 0.7(4) . . . . ?
C14 N1 C24 C6 -134.9(4) . . . . ?
C14 N1 C24 C28 46.2(5) . . . . ?
C14 C10 C11 C22 0.1(8) . . . . ?
C15 C8 C19 C17 178.3(3) . . . . ?
C15 C21 C28 C24 -0.5(6) . . . . ?
C16 N1 C14 C10 -178.4(4) . . . . ?
C16 N1 C14 C29 0.6(4) . . . . ?
C16 N1 C24 C6 46.5(5) . . . . ?
C16 N1 C24 C28 -132.3(4) . . . . ?
C16 C2 C23 C9 -0.8(6) . . . . ?
C16 C4 C18 C9 1.5(6) . . . . ?
C16 C4 C29 C5 -176.8(4) . . . . ?
C16 C4 C29 C14 2.0(4) . . . . ?
C17 C1 C12 N2 -3.4(6) . . . . ?
C17 C1 C12 C12 172.5(2) . . . 4_655 ?
C17 C1 C20 C20 -172.3(3) . . . 4_655 ?
C18 C4 C16 N1 179.7(3) . . . . ?
C18 C4 C16 C2 -4.1(5) . . . . ?
C18 C4 C29 C5 1.6(7) . . . . ?
C18 C4 C29 C14 -179.6(4) . . . . ?
C18 C9 C23 C2 -1.7(6) . . . . ?
C19 C8 C15 C21 176.4(3) . . . . ?
C19 C8 C15 C26 -3.2(6) . . . . ?
C20 C1 C12 N2 178.3(3) . . . . ?
C20 C1 C12 C12 -5.8(4) . . . 4_655 ?
C20 C1 C17 C19 178.5(4) . . . . ?
C21 C15 C26 C6 -0.8(5) . . . . ?
C22 C5 C29 C4 179.7(4) . . . . ?
C22 C5 C29 C14 1.1(6) . . . . ?
C23 C2 C16 N1 178.9(4) . . . . ?
C23 C2 C16 C4 3.7(5) . . . . ?
C23 C9 C18 C4 1.3(6) . . . . ?
C24 N1 C14 C10 2.8(6) . . . . ?
C24 N1 C14 C29 -178.2(3) . . . . ?
C24 N1 C16 C2 3.8(6) . . . . ?
C24 N1 C16 C4 179.4(3) . . . . ?
C24 C6 C26 C15 0.3(6) . . . . ?
C26 C6 C24 N1 -178.7(3) . . . . ?
C26 C6 C24 C28 0.2(5) . . . . ?
C26 C15 C21 C28 0.9(5) . . . . ?
C29 C4 C16 N1 -1.6(4) . . . . ?
C29 C4 C16 C2 174.5(3) . . . . ?
C29 C4 C18 C9 -176.7(4) . . . . ?
C29 C5 C22 C11 1.9(8) . . . . ?
C25 C3 C25 C13 3(2) 4_655 . . . ?
C25 C13 C27 C7 -179.8(14) . . . . ?
C25 C13 C27 C13 -4(3) . . . 4_655 ?
C27 C13 C25 C3 1(2) . . . . ?
