#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:33:28 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300523 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134623.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_7134623
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           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_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                   15.9030(2)
_cell_length_b                   28.7810(4)
_cell_length_c                   8.88980(10)
_cell_measurement_reflns_used    17241
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.2990
_cell_measurement_theta_min      3.1490
_cell_volume                     4068.90(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  97.00   0.50    0.17    --   46.68 155.00 128.00   76
  2  ω     83.00 153.00   0.50    0.32    --  104.75 119.00 -27.00  140
  3  ω     72.00 102.00   0.50    0.32    --  104.75 -94.00-120.00   60
  4  ω     39.00  64.00   0.50    0.32    --  104.75 -61.00-120.00   50
  5  ω    -25.00  56.00   0.50    0.17    --   46.68 -55.00 120.00  162
  6  ω    -25.00   0.00   0.50    0.17    --  -46.68  19.00  90.00   50
  7  ω    -77.00 -32.00   0.50    0.32    -- -102.00  66.00  93.00   90
  8  ω    -69.00 -31.00   0.50    0.32    -- -102.00  61.00  60.00   76
  9  ω    -69.00 -41.00   0.50    0.32    -- -102.00  61.00  30.00   56
 10  ω    -61.00 -30.00   0.50    0.32    -- -102.00  55.00 -96.00   62
 11  ω    -37.00   1.00   0.50    0.17    --  -46.68  37.00   0.00   76
 12  ω   -158.00 -99.00   0.50    0.32    -- -102.00 -15.00  60.00  118
 13  ω   -174.00-146.00   0.50    0.32    -- -102.00 -55.00 120.00   56
 14  ω   -126.00 -88.00   0.50    0.32    -- -102.00 -55.00 120.00   76
 15  ω    -86.00 -37.00   0.50    0.32    -- -102.00 155.00 128.00   98
 16  ω    -39.00 -10.00   0.50    0.17    --  -46.68  37.00  30.00   58
 17  ω     -6.00  22.00   0.50    0.17    --  -46.68  37.00  30.00   56
 18  ω    -59.00 -33.00   0.50    0.32    -- -102.00  61.00 -60.00   52
 19  ω     52.00 105.00   0.50    0.32    --  104.75 -94.00  90.00  106
 20  ω    142.00 176.00   0.50    0.32    --  104.75  30.00-150.00   68
 21  ω     94.00 120.00   0.50    0.32    --  104.75  30.00  30.00   52
 22  ω     36.00  63.00   0.50    0.32    --  104.75 -61.00 -30.00   54
 23  ω    136.00 162.00   0.50    0.32    --  104.75  30.00  30.00   52
 24  ω     39.00  67.00   0.50    0.32    --  104.75 -61.00  60.00   56
 25  ω     35.00  69.00   0.50    0.32    --  104.75 -61.00 -90.00   68
 26  ω     51.00  76.00   0.50    0.17    --   46.68  55.00 -96.00   50
;
_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      -0.0321864000
_diffrn_orient_matrix_UB_12      -0.1120423000
_diffrn_orient_matrix_UB_13      -0.0367647000
_diffrn_orient_matrix_UB_21      0.0905672000
_diffrn_orient_matrix_UB_22      -0.0223745000
_diffrn_orient_matrix_UB_23      -0.0177132000
_diffrn_orient_matrix_UB_31      0.0121568000
_diffrn_orient_matrix_UB_32      -0.1302445000
_diffrn_orient_matrix_UB_33      0.0346472000
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26555
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.333
_diffrn_reflns_theta_min         3.071
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83769
_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    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 2580 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.24(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0371
_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)+(0.0541P)²+0.2969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.796
_reflns_Friedel_fraction_max     0.730
_reflns_number_gt                6893
_reflns_number_total             7318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01950h2.cif
_cod_data_source_block           yxw-k2-d_0831_auto
_cod_depositor_comments
'Adding full bibliography for 7134621--7134626.cif.'
_cod_database_code               7134623
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C11(H11), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35), C37(H37),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C47(H47), C48(H48), C50(H50), C52(H52), C54(H54), C56(H56), C13(H13),
  C25(H25), C51(H51), C53(H53)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C55(H55A,H55B,H55C)
;
_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 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.847
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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 0.39157(10) 0.44732(5) 0.23635(18) 0.0298(3) Uani 1 1 d . . . . .
N2 N 0.36203(11) 0.31898(5) 0.81703(18) 0.0328(3) Uani 1 1 d . . . . .
N3 N 0.35382(10) 0.54048(5) 0.23188(18) 0.0305(3) Uani 1 1 d . . . . .
N4 N 0.23539(11) 0.66433(6) 0.79236(19) 0.0362(4) Uani 1 1 d . . . . .
C1 C 0.44038(12) 0.45102(6) -0.0217(2) 0.0299(4) Uani 1 1 d . . . . .
C2 C 0.22690(15) 0.35983(7) 0.8898(3) 0.0432(5) Uani 1 1 d . . . . .
H2 H 0.219564 0.375940 0.797476 0.052 Uiso 1 1 calc R U . . .
C4 C 0.41985(12) 0.40393(6) 0.2456(2) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.26635(17) 0.74190(7) 1.1040(3) 0.0458(5) Uani 1 1 d . . . . .
H5 H 0.236214 0.749963 1.192469 0.055 Uiso 1 1 calc R U . . .
C6 C 0.40327(12) 0.47113(6) 0.1069(2) 0.0289(4) Uani 1 1 d . . . . .
C7 C 0.41629(15) 0.24339(7) 1.1250(2) 0.0401(5) Uani 1 1 d . . . . .
H7 H 0.391377 0.234827 1.218083 0.048 Uiso 1 1 calc R U . . .
C8 C 0.34068(12) 0.58613(6) 0.2326(2) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.15923(15) 0.68063(7) 1.0032(2) 0.0409(5) Uani 1 1 d . . . . .
C10 C 0.41366(13) 0.28680(6) 0.8908(2) 0.0325(4) Uani 1 1 d . . . . .
C11 C 0.34258(17) 0.76252(8) 1.0730(3) 0.0489(6) Uani 1 1 d . . . . .
H11 H 0.364440 0.785264 1.139819 0.059 Uiso 1 1 calc R U . . .
C12 C 0.27951(14) 0.69814(6) 0.8729(2) 0.0360(4) Uani 1 1 d . . . . .
C14 C 0.37794(13) 0.33951(6) 0.6743(2) 0.0320(4) Uani 1 1 d . . . . .
C15 C 0.16200(14) 0.65365(7) 0.8704(2) 0.0389(4) Uani 1 1 d . . . . .
C16 C 0.40681(12) 0.38085(6) 0.3931(2) 0.0305(4) Uani 1 1 d . . . . .
C17 C 0.23375(14) 0.70904(7) 1.0041(2) 0.0396(5) Uani 1 1 d . . . . .
C18 C 0.36697(13) 0.38705(6) 0.6548(2) 0.0342(4) Uani 1 1 d . . . . .
H18 H 0.349883 0.405713 0.737467 0.041 Uiso 1 1 calc R U . . .
C19 C 0.49151(16) 0.22413(8) 1.0805(3) 0.0443(5) Uani 1 1 d . . . . .
H19 H 0.518164 0.201683 1.142681 0.053 Uiso 1 1 calc R U . . .
C20 C 0.47052(12) 0.40512(6) -0.0081(2) 0.0320(4) Uani 1 1 d . . . . .
H20 H 0.496849 0.390401 -0.091349 0.038 Uiso 1 1 calc R U . . .
C21 C 0.17113(15) 0.36543(8) 1.0075(3) 0.0502(5) Uani 1 1 d . . . . .
H21 H 0.124787 0.385916 0.995312 0.060 Uiso 1 1 calc R U . . .
C22 C 0.31214(12) 0.60684(6) 0.3772(2) 0.0318(4) Uani 1 1 d . . . . .
C23 C 0.02985(17) 0.61988(9) 0.9288(3) 0.0573(6) Uani 1 1 d . . . . .
H23 H -0.015234 0.599533 0.904802 0.069 Uiso 1 1 calc R U . . .
C24 C 0.39294(12) 0.54509(6) -0.0320(2) 0.0300(4) Uani 1 1 d . . . . .
C26 C 0.38058(11) 0.52010(6) 0.1030(2) 0.0289(4) Uani 1 1 d . . . . .
C28 C 0.46175(13) 0.38178(6) 0.1253(2) 0.0326(4) Uani 1 1 d . . . . .
H28 H 0.483486 0.351239 0.136733 0.039 Uiso 1 1 calc R U . . .
C29 C 0.30832(14) 0.65475(7) 0.3982(2) 0.0371(4) Uani 1 1 d . . . . .
H29 H 0.323787 0.674779 0.317897 0.045 Uiso 1 1 calc R U . . .
C30 C 0.41912(13) 0.33333(6) 0.4146(2) 0.0332(4) Uani 1 1 d . . . . .
H30 H 0.437758 0.314788 0.332706 0.040 Uiso 1 1 calc R U . . .
C31 C 0.35738(14) 0.71806(7) 0.8423(2) 0.0389(4) Uani 1 1 d . . . . .
H31 H 0.388264 0.709826 0.754793 0.047 Uiso 1 1 calc R U . . .
C32 C 0.37706(13) 0.27584(6) 1.0308(2) 0.0340(4) Uani 1 1 d . . . . .
C33 C 0.24523(14) 0.31066(7) 1.1636(2) 0.0409(5) Uani 1 1 d . . . . .
H33 H 0.250788 0.293962 1.255248 0.049 Uiso 1 1 calc R U . . .
C34 C 0.30256(13) 0.30398(6) 1.0461(2) 0.0346(4) Uani 1 1 d . . . . .
C35 C 0.52929(15) 0.23729(7) 0.9441(3) 0.0436(5) Uani 1 1 d . . . . .
H35 H 0.582325 0.224491 0.917609 0.052 Uiso 1 1 calc R U . . .
C36 C 0.29452(13) 0.32960(7) 0.9117(2) 0.0350(4) Uani 1 1 d . . . . .
C37 C 0.38834(16) 0.75035(8) 0.9439(3) 0.0448(5) Uani 1 1 d . . . . .
H37 H 0.441384 0.764466 0.925837 0.054 Uiso 1 1 calc R U . . .
C38 C 0.38069(13) 0.40740(6) 0.5161(2) 0.0336(4) Uani 1 1 d . . . . .
H38 H 0.372260 0.439874 0.504246 0.040 Uiso 1 1 calc R U . . .
C39 C 0.28250(14) 0.67380(7) 0.5334(2) 0.0382(5) Uani 1 1 d . . . . .
H39 H 0.279796 0.706578 0.545062 0.046 Uiso 1 1 calc R U . . .
C40 C 0.37902(13) 0.59331(7) -0.0276(2) 0.0348(4) Uani 1 1 d . . . . .
H40 H 0.386858 0.611540 -0.115543 0.042 Uiso 1 1 calc R U . . .
C41 C 0.09721(15) 0.62343(8) 0.8310(3) 0.0472(5) Uani 1 1 d . . . . .
H41 H 0.099219 0.605929 0.740441 0.057 Uiso 1 1 calc R U . . .
C42 C 0.28930(13) 0.57806(7) 0.4974(2) 0.0344(4) Uani 1 1 d . . . . .
H42 H 0.291149 0.545272 0.485532 0.041 Uiso 1 1 calc R U . . .
C43 C 0.18074(15) 0.34188(8) 1.1438(3) 0.0487(5) Uani 1 1 d . . . . .
H43 H 0.142334 0.347494 1.223608 0.058 Uiso 1 1 calc R U . . .
C44 C 0.40470(13) 0.31256(6) 0.5531(2) 0.0333(4) Uani 1 1 d . . . . .
H44 H 0.413032 0.280089 0.565325 0.040 Uiso 1 1 calc R U . . .
C45 C 0.09014(18) 0.67563(8) 1.0999(3) 0.0525(6) Uani 1 1 d . . . . .
H45 H 0.087405 0.692921 1.190848 0.063 Uiso 1 1 calc R U . . .
C46 C 0.26054(13) 0.64480(7) 0.6519(2) 0.0340(4) Uani 1 1 d . . . . .
C47 C 0.02667(18) 0.64565(9) 1.0624(3) 0.0595(7) Uani 1 1 d . . . . .
H47 H -0.020175 0.642281 1.127768 0.071 Uiso 1 1 calc R U . . .
C48 C 0.49086(13) 0.26854(7) 0.8474(2) 0.0374(4) Uani 1 1 d . . . . .
H48 H 0.516354 0.277166 0.754914 0.045 Uiso 1 1 calc R U . . .
C50 C 0.35416(14) 0.61389(7) 0.1038(2) 0.0361(4) Uani 1 1 d . . . . .
H50 H 0.346038 0.646563 0.108355 0.043 Uiso 1 1 calc R U . . .
C52 C 0.26401(13) 0.59690(7) 0.6336(2) 0.0348(4) Uani 1 1 d . . . . .
H52 H 0.249021 0.577016 0.714566 0.042 Uiso 1 1 calc R U . . .
C54 C 0.42297(12) 0.52197(6) -0.1642(2) 0.0324(4) Uani 1 1 d . . . . .
H54 H 0.425755 0.538431 -0.256717 0.039 Uiso 1 1 calc R U . . .
C56 C 0.44730(12) 0.47718(6) -0.1589(2) 0.0327(4) Uani 1 1 d . . . . .
H56 H 0.469227 0.462737 -0.246612 0.039 Uiso 1 1 calc R U . . .
C3 C 0.13653(18) 0.50325(12) 0.3163(5) 0.0778(10) Uani 1 1 d . . . . .
C13 C 0.1772(2) 0.46196(13) 0.3424(6) 0.0891(12) Uani 1 1 d . . . . .
H13 H 0.207228 0.447508 0.262720 0.107 Uiso 1 1 calc R U . . .
C25 C 0.0923(2) 0.50342(12) 0.5754(5) 0.0815(10) Uani 1 1 d . . . . .
H25 H 0.063336 0.517726 0.656572 0.098 Uiso 1 1 calc R U . . .
C27 C 0.0509(3) 0.57093(14) 0.4126(6) 0.1034(14) Uani 1 1 d . . . . .
H27A H 0.093553 0.594857 0.394641 0.155 Uiso 1 1 calc R U . . .
H27B H 0.018786 0.578752 0.503264 0.155 Uiso 1 1 calc R U . . .
H27C H 0.012765 0.569324 0.326179 0.155 Uiso 1 1 calc R U . . .
C49 C 0.09307(19) 0.52475(11) 0.4338(5) 0.0735(9) Uani 1 1 d . . . . .
C51 C 0.1336(2) 0.46159(13) 0.5979(6) 0.0924(12) Uani 1 1 d . . . . .
H51 H 0.132696 0.447346 0.694308 0.111 Uiso 1 1 calc R U . . .
C53 C 0.1753(2) 0.44090(14) 0.4828(7) 0.0981(14) Uani 1 1 d . . . . .
H53 H 0.203187 0.412096 0.498349 0.118 Uiso 1 1 calc R U . . .
C55 C 0.1407(3) 0.52602(18) 0.1632(6) 0.1077(14) Uani 1 1 d . . . . .
H55A H 0.083556 0.530381 0.124284 0.162 Uiso 1 1 calc R U . . .
H55B H 0.172575 0.506169 0.094234 0.162 Uiso 1 1 calc R U . . .
H55C H 0.168530 0.556269 0.171985 0.162 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'
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 C6 118.82(16) . . ?
C10 N2 C14 126.01(17) . . ?
C36 N2 C10 108.25(16) . . ?
C36 N2 C14 125.64(17) . . ?
C8 N3 C26 118.73(16) . . ?
C12 N4 C46 125.60(18) . . ?
C15 N4 C12 108.62(17) . . ?
C15 N4 C46 125.77(18) . . ?
C6 C1 C56 120.31(16) . . ?
C20 C1 C6 117.20(16) . . ?
C20 C1 C56 122.48(17) . . ?
C21 C2 H2 121.2 . . ?
C21 C2 C36 117.5(2) . . ?
C36 C2 H2 121.2 . . ?
N1 C4 C16 115.31(16) . . ?
N1 C4 C28 122.46(17) . . ?
C28 C4 C16 122.19(16) . . ?
C11 C5 H5 120.3 . . ?
C11 C5 C17 119.4(2) . . ?
C17 C5 H5 120.3 . . ?
N1 C6 C1 122.63(16) . . ?
N1 C6 C26 118.49(16) . . ?
C1 C6 C26 118.80(16) . . ?
C19 C7 H7 120.5 . . ?
C19 C7 C32 118.9(2) . . ?
C32 C7 H7 120.5 . . ?
N3 C8 C22 116.59(16) . . ?
N3 C8 C50 122.06(17) . . ?
C50 C8 C22 121.34(16) . . ?
C15 C9 C17 106.92(18) . . ?
C45 C9 C15 118.7(2) . . ?
C45 C9 C17 134.4(2) . . ?
N2 C10 C32 108.61(18) . . ?
C48 C10 N2 129.65(18) . . ?
C48 C10 C32 121.65(18) . . ?
C5 C11 H11 119.6 . . ?
C5 C11 C37 120.8(2) . . ?
C37 C11 H11 119.6 . . ?
N4 C12 C17 108.64(19) . . ?
C31 C12 N4 129.34(19) . . ?
C31 C12 C17 122.0(2) . . ?
C18 C14 N2 119.87(17) . . ?
C18 C14 C44 119.30(17) . . ?
C44 C14 N2 120.83(16) . . ?
N4 C15 C9 108.74(19) . . ?
N4 C15 C41 129.2(2) . . ?
C41 C15 C9 122.0(2) . . ?
C30 C16 C4 122.69(16) . . ?
C30 C16 C38 118.11(17) . . ?
C38 C16 C4 119.20(15) . . ?
C5 C17 C9 133.9(2) . . ?
C5 C17 C12 119.0(2) . . ?
C12 C17 C9 107.07(18) . . ?
C14 C18 H18 119.7 . . ?
C38 C18 C14 120.57(17) . . ?
C38 C18 H18 119.7 . . ?
C7 C19 H19 119.6 . . ?
C7 C19 C35 120.7(2) . . ?
C35 C19 H19 119.6 . . ?
C1 C20 H20 120.0 . . ?
C28 C20 C1 119.90(17) . . ?
C28 C20 H20 120.0 . . ?
C2 C21 H21 119.0 . . ?
C2 C21 C43 122.0(2) . . ?
C43 C21 H21 119.0 . . ?
C29 C22 C8 121.69(16) . . ?
C29 C22 C42 118.20(17) . . ?
C42 C22 C8 120.11(16) . . ?
C41 C23 H23 119.3 . . ?
C41 C23 C47 121.4(3) . . ?
C47 C23 H23 119.3 . . ?
C26 C24 C54 120.47(16) . . ?
C40 C24 C26 117.19(17) . . ?
C40 C24 C54 122.25(17) . . ?
N3 C26 C6 118.48(15) . . ?
N3 C26 C24 122.77(16) . . ?
C24 C26 C6 118.60(16) . . ?
C4 C28 H28 120.6 . . ?
C20 C28 C4 118.83(17) . . ?
C20 C28 H28 120.6 . . ?
C22 C29 H29 119.3 . . ?
C39 C29 C22 121.44(18) . . ?
C39 C29 H29 119.3 . . ?
C16 C30 H30 119.3 . . ?
C44 C30 C16 121.36(17) . . ?
C44 C30 H30 119.3 . . ?
C12 C31 H31 121.1 . . ?
C37 C31 C12 117.7(2) . . ?
C37 C31 H31 121.1 . . ?
C7 C32 C10 119.5(2) . . ?
C7 C32 C34 133.2(2) . . ?
C10 C32 C34 107.27(17) . . ?
C34 C33 H33 120.7 . . ?
C43 C33 H33 120.7 . . ?
C43 C33 C34 118.7(2) . . ?
C33 C34 C32 133.07(19) . . ?
C33 C34 C36 120.10(19) . . ?
C36 C34 C32 106.77(17) . . ?
C19 C35 H35 119.3 . . ?
C48 C35 C19 121.4(2) . . ?
C48 C35 H35 119.3 . . ?
N2 C36 C34 109.03(17) . . ?
C2 C36 N2 130.07(19) . . ?
C2 C36 C34 120.90(19) . . ?
C11 C37 H37 119.5 . . ?
C31 C37 C11 121.1(2) . . ?
C31 C37 H37 119.5 . . ?
C16 C38 H38 119.6 . . ?
C18 C38 C16 120.87(16) . . ?
C18 C38 H38 119.6 . . ?
C29 C39 H39 120.1 . . ?
C29 C39 C46 119.70(17) . . ?
C46 C39 H39 120.1 . . ?
C24 C40 H40 120.1 . . ?
C50 C40 C24 119.79(17) . . ?
C50 C40 H40 120.1 . . ?
C15 C41 H41 121.3 . . ?
C23 C41 C15 117.4(2) . . ?
C23 C41 H41 121.3 . . ?
C22 C42 H42 119.7 . . ?
C52 C42 C22 120.69(17) . . ?
C52 C42 H42 119.7 . . ?
C21 C43 H43 119.7 . . ?
C33 C43 C21 120.6(2) . . ?
C33 C43 H43 119.7 . . ?
C14 C44 H44 120.1 . . ?
C30 C44 C14 119.77(17) . . ?
C30 C44 H44 120.1 . . ?
C9 C45 H45 120.3 . . ?
C47 C45 C9 119.5(2) . . ?
C47 C45 H45 120.3 . . ?
C39 C46 N4 119.85(17) . . ?
C39 C46 C52 119.83(18) . . ?
C52 C46 N4 120.32(18) . . ?
C23 C47 H47 119.5 . . ?
C45 C47 C23 120.9(2) . . ?
C45 C47 H47 119.5 . . ?
C10 C48 H48 121.2 . . ?
C35 C48 C10 117.6(2) . . ?
C35 C48 H48 121.2 . . ?
C8 C50 H50 120.3 . . ?
C40 C50 C8 119.40(17) . . ?
C40 C50 H50 120.3 . . ?
C42 C52 C46 120.14(18) . . ?
C42 C52 H52 119.9 . . ?
C46 C52 H52 119.9 . . ?
C24 C54 H54 119.6 . . ?
C56 C54 C24 120.75(17) . . ?
C56 C54 H54 119.6 . . ?
C1 C56 H56 119.7 . . ?
C54 C56 C1 120.60(17) . . ?
C54 C56 H56 119.7 . . ?
C13 C3 C49 119.4(4) . . ?
C13 C3 C55 120.4(4) . . ?
C49 C3 C55 120.2(3) . . ?
C3 C13 H13 119.3 . . ?
C3 C13 C53 121.3(4) . . ?
C53 C13 H13 119.3 . . ?
C49 C25 H25 119.8 . . ?
C51 C25 H25 119.8 . . ?
C51 C25 C49 120.4(4) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C49 C27 H27A 109.5 . . ?
C49 C27 H27B 109.5 . . ?
C49 C27 H27C 109.5 . . ?
C3 C49 C25 118.8(3) . . ?
C3 C49 C27 121.3(4) . . ?
C25 C49 C27 119.8(4) . . ?
C25 C51 H51 119.9 . . ?
C53 C51 C25 120.3(5) . . ?
C53 C51 H51 119.9 . . ?
C13 C53 H53 120.1 . . ?
C51 C53 C13 119.8(4) . . ?
C51 C53 H53 120.1 . . ?
C3 C55 H55A 109.5 . . ?
C3 C55 H55B 109.5 . . ?
C3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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 1.330(2) . ?
N1 C6 1.352(2) . ?
N2 C10 1.401(3) . ?
N2 C14 1.422(2) . ?
N2 C36 1.398(3) . ?
N3 C8 1.330(2) . ?
N3 C26 1.356(2) . ?
N4 C12 1.397(3) . ?
N4 C15 1.392(3) . ?
N4 C46 1.426(3) . ?
C1 C6 1.411(3) . ?
C1 C20 1.411(3) . ?
C1 C56 1.438(3) . ?
C2 H2 0.9500 . ?
C2 C21 1.381(3) . ?
C2 C36 1.397(3) . ?
C4 C16 1.485(3) . ?
C4 C28 1.412(3) . ?
C5 H5 0.9500 . ?
C5 C11 1.378(4) . ?
C5 C17 1.397(3) . ?
C6 C26 1.455(3) . ?
C7 H7 0.9500 . ?
C7 C19 1.377(3) . ?
C7 C32 1.401(3) . ?
C8 C22 1.488(3) . ?
C8 C50 1.413(3) . ?
C9 C15 1.413(3) . ?
C9 C17 1.440(3) . ?
C9 C45 1.403(3) . ?
C10 C32 1.410(3) . ?
C10 C48 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C37 1.403(4) . ?
C12 C17 1.410(3) . ?
C12 C31 1.392(3) . ?
C14 C18 1.390(3) . ?
C14 C44 1.394(3) . ?
C15 C41 1.393(3) . ?
C16 C30 1.395(3) . ?
C16 C38 1.397(3) . ?
C18 H18 0.9500 . ?
C18 C38 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C35 1.405(3) . ?
C20 H20 0.9500 . ?
C20 C28 1.370(3) . ?
C21 H21 0.9500 . ?
C21 C43 1.397(4) . ?
C22 C29 1.393(3) . ?
C22 C42 1.400(3) . ?
C23 H23 0.9500 . ?
C23 C41 1.383(4) . ?
C23 C47 1.401(4) . ?
C24 C26 1.413(2) . ?
C24 C40 1.406(3) . ?
C24 C54 1.433(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C39 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C44 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C37 1.386(3) . ?
C32 C34 1.442(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(3) . ?
C33 C43 1.375(4) . ?
C34 C36 1.410(3) . ?
C35 H35 0.9500 . ?
C35 C48 1.386(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C46 1.389(3) . ?
C40 H40 0.9500 . ?
C40 C50 1.368(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C52 1.386(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C47 1.369(4) . ?
C46 C52 1.389(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C54 C56 1.347(3) . ?
C56 H56 0.9500 . ?
C3 C13 1.373(5) . ?
C3 C49 1.397(5) . ?
C3 C55 1.512(6) . ?
C13 H13 0.9500 . ?
C13 C53 1.388(6) . ?
C25 H25 0.9500 . ?
C25 C49 1.401(5) . ?
C25 C51 1.386(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C49 1.500(5) . ?
C51 H51 0.9500 . ?
C51 C53 1.357(7) . ?
C53 H53 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
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 C16 C30 168.61(18) . . . . ?
N1 C4 C16 C38 -11.0(3) . . . . ?
N1 C4 C28 C20 -2.8(3) . . . . ?
N1 C6 C26 N3 4.2(3) . . . . ?
N1 C6 C26 C24 179.85(16) . . . . ?
N2 C10 C32 C7 178.70(17) . . . . ?
N2 C10 C32 C34 -2.8(2) . . . . ?
N2 C10 C48 C35 179.15(19) . . . . ?
N2 C14 C18 C38 -178.82(18) . . . . ?
N2 C14 C44 C30 179.44(18) . . . . ?
N3 C8 C22 C29 170.34(19) . . . . ?
N3 C8 C22 C42 -8.8(3) . . . . ?
N3 C8 C50 C40 2.1(3) . . . . ?
N4 C12 C17 C5 179.27(17) . . . . ?
N4 C12 C17 C9 0.2(2) . . . . ?
N4 C12 C31 C37 -178.26(19) . . . . ?
N4 C15 C41 C23 -178.7(2) . . . . ?
N4 C46 C52 C42 -179.35(18) . . . . ?
C1 C6 C26 N3 -172.67(17) . . . . ?
C1 C6 C26 C24 3.0(3) . . . . ?
C1 C20 C28 C4 2.1(3) . . . . ?
C2 C21 C43 C33 -2.4(4) . . . . ?
C4 N1 C6 C1 3.4(3) . . . . ?
C4 N1 C6 C26 -173.32(16) . . . . ?
C4 C16 C30 C44 -178.62(18) . . . . ?
C4 C16 C38 C18 179.26(18) . . . . ?
C5 C11 C37 C31 1.5(3) . . . . ?
C6 N1 C4 C16 178.14(16) . . . . ?
C6 N1 C4 C28 0.1(3) . . . . ?
C6 C1 C20 C28 1.1(3) . . . . ?
C6 C1 C56 C54 3.8(3) . . . . ?
C7 C19 C35 C48 -2.6(3) . . . . ?
C7 C32 C34 C33 3.9(4) . . . . ?
C7 C32 C34 C36 -179.2(2) . . . . ?
C8 N3 C26 C6 173.66(17) . . . . ?
C8 N3 C26 C24 -1.8(3) . . . . ?
C8 C22 C29 C39 -179.37(19) . . . . ?
C8 C22 C42 C52 178.86(18) . . . . ?
C9 C15 C41 C23 -1.3(3) . . . . ?
C9 C45 C47 C23 0.1(4) . . . . ?
C10 N2 C14 C18 -134.3(2) . . . . ?
C10 N2 C14 C44 45.5(3) . . . . ?
C10 N2 C36 C2 179.6(2) . . . . ?
C10 N2 C36 C34 -0.3(2) . . . . ?
C10 C32 C34 C33 -174.4(2) . . . . ?
C10 C32 C34 C36 2.5(2) . . . . ?
C11 C5 C17 C9 178.1(2) . . . . ?
C11 C5 C17 C12 -0.6(3) . . . . ?
C12 N4 C15 C9 -0.4(2) . . . . ?
C12 N4 C15 C41 177.3(2) . . . . ?
C12 N4 C46 C39 -50.8(3) . . . . ?
C12 N4 C46 C52 128.6(2) . . . . ?
C12 C31 C37 C11 -0.1(3) . . . . ?
C14 N2 C10 C32 178.50(16) . . . . ?
C14 N2 C10 C48 1.9(3) . . . . ?
C14 N2 C36 C2 3.0(3) . . . . ?
C14 N2 C36 C34 -176.92(17) . . . . ?
C14 C18 C38 C16 -0.8(3) . . . . ?
C15 N4 C12 C17 0.2(2) . . . . ?
C15 N4 C12 C31 177.1(2) . . . . ?
C15 N4 C46 C39 127.7(2) . . . . ?
C15 N4 C46 C52 -52.9(3) . . . . ?
C15 C9 C17 C5 -179.3(2) . . . . ?
C15 C9 C17 C12 -0.5(2) . . . . ?
C15 C9 C45 C47 -1.3(3) . . . . ?
C16 C4 C28 C20 179.23(17) . . . . ?
C16 C30 C44 C14 -0.5(3) . . . . ?
C17 C5 C11 C37 -1.1(3) . . . . ?
C17 C9 C15 N4 0.6(2) . . . . ?
C17 C9 C15 C41 -177.35(19) . . . . ?
C17 C9 C45 C47 177.8(2) . . . . ?
C17 C12 C31 C37 -1.7(3) . . . . ?
C18 C14 C44 C30 -0.7(3) . . . . ?
C19 C7 C32 C10 2.2(3) . . . . ?
C19 C7 C32 C34 -175.9(2) . . . . ?
C19 C35 C48 C10 0.5(3) . . . . ?
C20 C1 C6 N1 -4.0(3) . . . . ?
C20 C1 C6 C26 172.75(17) . . . . ?
C20 C1 C56 C54 -175.42(18) . . . . ?
C21 C2 C36 N2 -176.5(2) . . . . ?
C21 C2 C36 C34 3.4(3) . . . . ?
C22 C8 C50 C40 -178.89(18) . . . . ?
C22 C29 C39 C46 0.6(3) . . . . ?
C22 C42 C52 C46 0.4(3) . . . . ?
C24 C40 C50 C8 -1.6(3) . . . . ?
C24 C54 C56 C1 2.6(3) . . . . ?
C26 N3 C8 C22 -179.43(17) . . . . ?
C26 N3 C8 C50 -0.3(3) . . . . ?
C26 C24 C40 C50 -0.3(3) . . . . ?
C26 C24 C54 C56 -6.2(3) . . . . ?
C28 C4 C16 C30 -13.3(3) . . . . ?
C28 C4 C16 C38 167.05(18) . . . . ?
C29 C22 C42 C52 -0.3(3) . . . . ?
C29 C39 C46 N4 178.84(19) . . . . ?
C29 C39 C46 C52 -0.5(3) . . . . ?
C30 C16 C38 C18 -0.4(3) . . . . ?
C31 C12 C17 C5 2.0(3) . . . . ?
C31 C12 C17 C9 -177.03(18) . . . . ?
C32 C7 C19 C35 1.1(3) . . . . ?
C32 C10 C48 C35 2.9(3) . . . . ?
C32 C34 C36 N2 -1.3(2) . . . . ?
C32 C34 C36 C2 178.73(19) . . . . ?
C33 C34 C36 N2 176.06(17) . . . . ?
C33 C34 C36 C2 -3.9(3) . . . . ?
C34 C33 C43 C21 1.9(3) . . . . ?
C36 N2 C10 C32 1.9(2) . . . . ?
C36 N2 C10 C48 -174.70(19) . . . . ?
C36 N2 C14 C18 41.6(3) . . . . ?
C36 N2 C14 C44 -138.5(2) . . . . ?
C36 C2 C21 C43 -0.3(3) . . . . ?
C38 C16 C30 C44 1.0(3) . . . . ?
C39 C46 C52 C42 0.0(3) . . . . ?
C40 C24 C26 N3 2.1(3) . . . . ?
C40 C24 C26 C6 -173.32(17) . . . . ?
C40 C24 C54 C56 170.24(19) . . . . ?
C41 C23 C47 C45 0.6(4) . . . . ?
C42 C22 C29 C39 -0.2(3) . . . . ?
C43 C33 C34 C32 177.7(2) . . . . ?
C43 C33 C34 C36 1.2(3) . . . . ?
C44 C14 C18 C38 1.3(3) . . . . ?
C45 C9 C15 N4 179.85(19) . . . . ?
C45 C9 C15 C41 1.9(3) . . . . ?
C45 C9 C17 C5 1.5(4) . . . . ?
C45 C9 C17 C12 -179.6(2) . . . . ?
C46 N4 C12 C17 178.89(17) . . . . ?
C46 N4 C12 C31 -4.2(3) . . . . ?
C46 N4 C15 C9 -179.19(17) . . . . ?
C46 N4 C15 C41 -1.5(3) . . . . ?
C47 C23 C41 C15 0.0(4) . . . . ?
C48 C10 C32 C7 -4.3(3) . . . . ?
C48 C10 C32 C34 174.21(17) . . . . ?
C50 C8 C22 C29 -8.8(3) . . . . ?
C50 C8 C22 C42 172.09(19) . . . . ?
C54 C24 C26 N3 178.73(17) . . . . ?
C54 C24 C26 C6 3.3(3) . . . . ?
C54 C24 C40 C50 -176.87(19) . . . . ?
C56 C1 C6 N1 176.71(16) . . . . ?
C56 C1 C6 C26 -6.6(3) . . . . ?
C56 C1 C20 C28 -179.63(18) . . . . ?
C3 C13 C53 C51 -0.9(5) . . . . ?
C13 C3 C49 C25 0.0(4) . . . . ?
C13 C3 C49 C27 177.3(3) . . . . ?
C25 C51 C53 C13 0.5(5) . . . . ?
C49 C3 C13 C53 0.6(5) . . . . ?
C49 C25 C51 C53 0.1(5) . . . . ?
C51 C25 C49 C3 -0.4(5) . . . . ?
C51 C25 C49 C27 -177.7(3) . . . . ?
C55 C3 C13 C53 178.9(3) . . . . ?
C55 C3 C49 C25 -178.3(3) . . . . ?
C55 C3 C49 C27 -1.0(5) . . . . ?
