#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/74/7157401.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_7157401
loop_
_publ_author_name
'Kato, Shin-Ichiro'
'Kijima, Tomokazu'
'Shiota, Yoshihito'
'Abe, Tsukasa'
'Kuwako, Satoshi'
'Miyauchi, Hidenori'
'Yoshikawa, Naoki'
'Yamamoto, Koji'
'Yoshizawa, Kazunari'
'Yoshihara, Toshitada'
'Tobita, Seiji'
'Nakamura, Yosuke'
_publ_section_title
;
 Chemical transformations of push-pull fluorenones: push-pull
 dibenzodicyanofulvenes as well as fluorenone- and
 dibenzodicyanofulvene-tetracyanobutadiene conjugates.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4198
_journal_page_last               4209
_journal_paper_doi               10.1039/c9ob02706h
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C51 H44 Cl3 N5 O'
_chemical_formula_sum            'C51 H44 Cl3 N5 O'
_chemical_formula_weight         849.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.842(4)
_cell_angle_beta                 98.679(4)
_cell_angle_gamma                107.964(4)
_cell_formula_units_Z            2
_cell_length_a                   11.977(2)
_cell_length_b                   12.739(2)
_cell_length_c                   17.798(3)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      21.70
_cell_volume                     2495.0(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28848
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.591
_diffrn_reflns_theta_min         6.767
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888.00
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.96
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1182
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1853P)²+11.9625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3268
_refine_ls_wR_factor_ref         0.3340
_reflns_number_gt                7686
_reflns_number_total             8893
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ob02706h2.cif
_cod_data_source_block           Flu_TCBD_Me
_cod_depositor_comments
'Adding full bibliography for 7157394--7157405.cif.'
_cod_database_code               7157401
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl58 Cl 0.5101(2) 1.2013(2) 0.85972(13) 0.0852(6) Uani 1 2 d . . .
Cl59 Cl 0.3757(3) 1.0604(3) 0.9520(2) 0.1278(13) Uani 1 2 d . . .
Cl60 Cl 0.47638(19) 0.95904(18) 0.83742(14) 0.0806(6) Uani 1 2 d . . .
O1 O 0.3066(3) 0.6942(3) 0.7193(2) 0.0323(8) Uani 1 2 d . . .
N19 N 0.1270(4) 1.0836(4) 0.9737(2) 0.0309(9) Uani 1 2 d . . .
N21 N -0.2234(4) 1.0988(4) 0.9113(2) 0.0314(9) Uani 1 2 d . . .
N25 N -0.1669(4) 0.6640(3) 0.6919(3) 0.0384(10) Uani 1 2 d . . .
N27 N -0.3580(4) 0.8024(4) 0.5426(3) 0.0369(10) Uani 1 2 d . . .
N34 N -0.3736(4) 1.2895(3) 0.6962(3) 0.0303(9) Uani 1 2 d . . .
C2 C 0.2665(4) 0.7645(4) 0.6991(3) 0.0244(9) Uani 1 2 d . . .
C3 C 0.2960(4) 0.8239(4) 0.6355(3) 0.0231(9) Uani 1 2 d . . .
C4 C 0.3648(4) 0.8055(4) 0.5830(3) 0.0280(10) Uani 1 2 d . . .
C5 C 0.3796(4) 0.8722(4) 0.5276(3) 0.0297(10) Uani 1 2 d . . .
C6 C 0.3269(4) 0.9548(4) 0.5267(3) 0.0282(10) Uani 1 2 d . . .
C7 C 0.2582(4) 0.9743(4) 0.5806(3) 0.0226(9) Uani 1 2 d . . .
C8 C 0.2400(4) 0.9066(4) 0.6350(3) 0.0199(8) Uani 1 2 d . . .
C9 C 0.1676(4) 0.8980(3) 0.6964(2) 0.0187(8) Uani 1 2 d . . .
C10 C 0.0914(4) 0.9554(3) 0.7170(2) 0.0181(8) Uani 1 2 d . . .
C11 C -0.0657(4) 0.9722(3) 0.7912(2) 0.0183(8) Uani 1 2 d . . .
C12 C 0.0454(4) 0.8393(3) 0.8158(3) 0.0209(9) Uani 1 2 d . . .
C13 C 0.1258(4) 0.7845(3) 0.7947(3) 0.0205(8) Uani 1 2 d . . .
C14 C 0.1819(4) 0.8130(3) 0.7344(3) 0.0207(9) Uani 1 2 d . . .
C15 C -0.0256(4) 0.7987(4) 0.8747(3) 0.0258(9) Uani 1 2 d . . .
C16 C 0.0290(4) 0.9228(3) 0.7761(2) 0.0192(8) Uani 1 2 d . . .
C17 C -0.0585(4) 1.0330(3) 0.8625(3) 0.0196(8) Uani 1 2 d . . .
C18 C 0.0460(4) 1.0602(4) 0.9234(3) 0.0219(9) Uani 1 2 d . . .
C20 C -0.1535(4) 1.0694(4) 0.8865(3) 0.0233(9) Uani 1 2 d . . .
C22 C -0.1706(4) 0.9483(4) 0.7267(3) 0.0195(8) Uani 1 2 d . . .
C23 C -0.2149(4) 0.8443(4) 0.6762(3) 0.0228(9) Uani 1 2 d . . .
C24 C -0.1848(5) 0.7470(4) 0.6872(3) 0.0276(10) Uani 1 2 d . . .
C26 C -0.2970(4) 0.8241(4) 0.6037(3) 0.0260(10) Uani 1 2 d . . .
C28 C -0.2226(4) 1.0358(4) 0.7184(3) 0.0203(8) Uani 1 2 d . . .
C29 C -0.1504(4) 1.1519(4) 0.7358(3) 0.0224(9) Uani 1 2 d . . .
C30 C -0.1990(4) 1.2338(4) 0.7283(3) 0.0235(9) Uani 1 2 d . . .
C31 C -0.3245(4) 1.2074(4) 0.7027(3) 0.0232(9) Uani 1 2 d . . .
C32 C -0.3973(4) 1.0913(4) 0.6858(3) 0.0261(9) Uani 1 2 d . . .
C33 C -0.3465(4) 1.0100(4) 0.6929(3) 0.0242(9) Uani 1 2 d . . .
C35 C -0.2982(6) 1.4078(5) 0.7158(4) 0.0453(14) Uani 1 2 d . . .
C36 C -0.5014(5) 1.2626(4) 0.6655(3) 0.0363(12) Uani 1 2 d . . .
C37 C 0.1435(4) 0.6953(4) 0.8351(3) 0.0224(9) Uani 1 2 d . . .
C38 C 0.0889(6) 0.5825(4) 0.8010(3) 0.0419(14) Uani 1 2 d . . .
C39 C 0.1012(5) 0.5007(4) 0.8410(3) 0.0381(12) Uani 1 2 d . . .
C40 C 0.1665(4) 0.5276(4) 0.9170(3) 0.0254(9) Uani 1 2 d . . .
C41 C 0.2217(6) 0.6413(5) 0.9510(3) 0.0428(14) Uani 1 2 d . . .
C42 C 0.2118(6) 0.7245(4) 0.9101(3) 0.0399(13) Uani 1 2 d . . .
C43 C 0.1743(5) 0.4336(4) 0.9605(3) 0.0332(11) Uani 1 2 d . . .
C44 C 0.2437(8) 0.3683(6) 0.9211(5) 0.064(2) Uani 1 2 d . . .
C45 C 0.2299(8) 0.4812(6) 1.0465(4) 0.062(2) Uani 1 2 d . . .
C46 C 0.0459(6) 0.3524(5) 0.9550(4) 0.0478(15) Uani 1 2 d . . .
C47 C 0.0820(4) 1.0517(3) 0.6816(2) 0.0184(8) Uani 1 2 d . . .
C48 C 0.0038(4) 1.0366(3) 0.6115(3) 0.0204(8) Uani 1 2 d . . .
C49 C 0.0023(4) 1.1275(4) 0.5781(3) 0.0216(9) Uani 1 2 d . . .
C50 C 0.0791(4) 1.2378(4) 0.6128(3) 0.0231(9) Uani 1 2 d . . .
C51 C 0.1561(4) 1.2521(4) 0.6836(3) 0.0247(9) Uani 1 2 d . . .
C52 C 0.1574(4) 1.1610(4) 0.7172(3) 0.0228(9) Uani 1 2 d . . .
C53 C 0.0749(5) 1.3354(4) 0.5733(3) 0.0289(10) Uani 1 2 d . . .
C54 C 0.0861(7) 1.3051(5) 0.4880(3) 0.0458(14) Uani 1 2 d . . .
C55 C 0.1724(7) 1.4450(5) 0.6135(4) 0.0488(15) Uani 1 2 d . . .
C56 C -0.0481(6) 1.3504(6) 0.5728(4) 0.0510(16) Uani 1 2 d . . .
C57 C 0.4953(7) 1.0874(8) 0.9041(4) 0.064(2) Uani 1 2 d . . .
H4 H 0.40112 0.74904 0.5844 0.0336 Uiso 1 2 calc R . .
H5 H 0.4261 0.86093 0.49034 0.0357 Uiso 1 2 calc R . .
H6 H 0.33773 0.99931 0.48841 0.0339 Uiso 1 2 calc R . .
H7 H 0.22453 1.03272 0.58013 0.0271 Uiso 1 2 calc R . .
H15A H -0.04965 0.71631 0.86626 0.0309 Uiso 1 2 calc R . .
H15B H -0.0974 0.82086 0.86926 0.0309 Uiso 1 2 calc R . .
H15C H 0.02387 0.83266 0.92719 0.0309 Uiso 1 2 calc R . .
H29 H -0.06595 1.17255 0.75296 0.0268 Uiso 1 2 calc R . .
H30 H -0.14798 1.31049 0.74052 0.0282 Uiso 1 2 calc R . .
H32 H -0.48193 1.07028 0.66949 0.0313 Uiso 1 2 calc R . .
H33 H -0.39698 0.93306 0.67995 0.0290 Uiso 1 2 calc R . .
H35A H -0.24968 1.42573 0.76859 0.0544 Uiso 1 2 calc R . .
H35B H -0.34888 1.45512 0.71311 0.0544 Uiso 1 2 calc R . .
H35C H -0.24513 1.4223 0.67887 0.0544 Uiso 1 2 calc R . .
H36A H -0.5474 1.22682 0.70146 0.0435 Uiso 1 2 calc R . .
H36B H -0.52502 1.21062 0.61468 0.0435 Uiso 1 2 calc R . .
H36C H -0.51768 1.33207 0.65991 0.0435 Uiso 1 2 calc R . .
H38 H 0.04221 0.56074 0.74949 0.0502 Uiso 1 2 calc R . .
H39 H 0.06374 0.42343 0.81571 0.0457 Uiso 1 2 calc R . .
H41 H 0.26686 0.66306 1.00293 0.0513 Uiso 1 2 calc R . .
H42 H 0.25238 0.80192 0.93399 0.0478 Uiso 1 2 calc R . .
H44A H 0.24666 0.30627 0.94695 0.0772 Uiso 1 2 calc R . .
H44B H 0.32564 0.41883 0.92461 0.0772 Uiso 1 2 calc R . .
H44C H 0.2038 0.33742 0.86628 0.0772 Uiso 1 2 calc R . .
H45A H 0.3135 0.52968 1.05265 0.0739 Uiso 1 2 calc R . .
H45B H 0.22748 0.41892 1.07317 0.0739 Uiso 1 2 calc R . .
H45C H 0.18467 0.52553 1.06914 0.0739 Uiso 1 2 calc R . .
H46A H 0.00203 0.39234 0.98368 0.0573 Uiso 1 2 calc R . .
H46B H 0.05016 0.28792 0.97762 0.0573 Uiso 1 2 calc R . .
H46C H 0.00402 0.32545 0.90035 0.0573 Uiso 1 2 calc R . .
H48 H -0.04921 0.9629 0.58623 0.0244 Uiso 1 2 calc R . .
H49 H -0.05244 1.11478 0.53036 0.0259 Uiso 1 2 calc R . .
H51 H 0.20869 1.32575 0.70935 0.0297 Uiso 1 2 calc R . .
H52 H 0.21094 1.1735 0.76543 0.0273 Uiso 1 2 calc R . .
H54A H 0.16009 1.2877 0.48672 0.0549 Uiso 1 2 calc R . .
H54B H 0.08858 1.36928 0.46336 0.0549 Uiso 1 2 calc R . .
H54C H 0.01687 1.2392 0.4598 0.0549 Uiso 1 2 calc R . .
H55A H 0.25099 1.43711 0.61219 0.0586 Uiso 1 2 calc R . .
H55B H 0.16568 1.46446 0.66773 0.0586 Uiso 1 2 calc R . .
H55C H 0.16427 1.50497 0.58692 0.0586 Uiso 1 2 calc R . .
H56A H -0.05372 1.4101 0.54523 0.0612 Uiso 1 2 calc R . .
H56B H -0.05664 1.37126 0.62647 0.0612 Uiso 1 2 calc R . .
H56C H -0.11224 1.27938 0.54648 0.0612 Uiso 1 2 calc R . .
H57 H 0.57078 1.10549 0.94394 0.0762 Uiso 1 2 calc R . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C31 N34 C35 120.5(4) yes . . .
C31 N34 C36 121.7(4) yes . . .
C35 N34 C36 117.7(5) yes . . .
O1 C2 C3 126.3(5) yes . . .
O1 C2 C14 128.0(5) yes . . .
C3 C2 C14 105.7(4) yes . . .
C2 C3 C4 128.2(5) yes . . .
C2 C3 C8 109.1(4) yes . . .
C4 C3 C8 122.7(5) yes . . .
C3 C4 C5 118.0(5) yes . . .
C4 C5 C6 120.3(5) yes . . .
C5 C6 C7 121.6(5) yes . . .
C6 C7 C8 118.7(5) yes . . .
C3 C8 C7 118.6(5) yes . . .
C3 C8 C9 107.9(4) yes . . .
C7 C8 C9 133.5(5) yes . . .
C8 C9 C10 131.1(4) yes . . .
C8 C9 C14 108.9(4) yes . . .
C10 C9 C14 120.0(4) yes . . .
C9 C10 C16 117.5(4) yes . . .
C9 C10 C47 120.8(4) yes . . .
C16 C10 C47 121.7(4) yes . . .
C16 C11 C17 121.0(4) yes . . .
C16 C11 C22 117.9(4) yes . . .
C17 C11 C22 121.1(4) yes . . .
C13 C12 C15 118.2(4) yes . . .
C13 C12 C16 118.4(4) yes . . .
C15 C12 C16 123.3(5) yes . . .
C12 C13 C14 118.5(4) yes . . .
C12 C13 C37 119.3(4) yes . . .
C14 C13 C37 122.2(5) yes . . .
C2 C14 C9 108.3(4) yes . . .
C2 C14 C13 128.8(5) yes . . .
C9 C14 C13 122.9(5) yes . . .
C10 C16 C11 118.0(4) yes . . .
C10 C16 C12 122.7(5) yes . . .
C11 C16 C12 119.1(4) yes . . .
C11 C17 C18 120.6(5) yes . . .
C11 C17 C20 125.2(4) yes . . .
C18 C17 C20 114.1(4) yes . . .
N19 C18 C17 177.5(6) yes . . .
N21 C20 C17 174.5(5) yes . . .
C11 C22 C23 119.2(4) yes . . .
C11 C22 C28 118.8(3) yes . . .
C23 C22 C28 122.0(4) yes . . .
C22 C23 C24 126.0(4) yes . . .
C22 C23 C26 121.8(5) yes . . .
C24 C23 C26 112.2(4) yes . . .
N25 C24 C23 175.3(4) yes . . .
N27 C26 C23 174.4(6) yes . . .
C22 C28 C29 121.5(4) yes . . .
C22 C28 C33 121.6(4) yes . . .
C29 C28 C33 116.9(5) yes . . .
C28 C29 C30 121.5(4) yes . . .
C29 C30 C31 121.5(4) yes . . .
N34 C31 C30 121.6(4) yes . . .
N34 C31 C32 121.3(4) yes . . .
C30 C31 C32 117.1(5) yes . . .
C31 C32 C33 120.5(4) yes . . .
C28 C33 C32 122.5(4) yes . . .
C13 C37 C38 121.4(4) yes . . .
C13 C37 C42 120.1(4) yes . . .
C38 C37 C42 118.4(5) yes . . .
C37 C38 C39 120.7(5) yes . . .
C38 C39 C40 122.1(4) yes . . .
C39 C40 C41 117.0(5) yes . . .
C39 C40 C43 120.5(4) yes . . .
C41 C40 C43 122.5(4) yes . . .
C40 C41 C42 121.1(5) yes . . .
C37 C42 C41 120.7(4) yes . . .
C40 C43 C44 108.6(5) yes . . .
C40 C43 C45 111.6(4) yes . . .
C40 C43 C46 108.9(5) yes . . .
C44 C43 C45 112.1(6) yes . . .
C44 C43 C46 108.8(5) yes . . .
C45 C43 C46 106.9(5) yes . . .
C10 C47 C48 122.4(3) yes . . .
C10 C47 C52 119.7(4) yes . . .
C48 C47 C52 117.8(4) yes . . .
C47 C48 C49 120.8(3) yes . . .
C48 C49 C50 121.9(4) yes . . .
C49 C50 C51 116.8(4) yes . . .
C49 C50 C53 120.0(4) yes . . .
C51 C50 C53 123.3(3) yes . . .
C50 C51 C52 121.3(4) yes . . .
C47 C52 C51 121.4(4) yes . . .
C50 C53 C54 109.1(4) yes . . .
C50 C53 C55 112.8(4) yes . . .
C50 C53 C56 108.6(5) yes . . .
C54 C53 C55 109.2(5) yes . . .
C54 C53 C56 108.0(5) yes . . .
C55 C53 C56 109.0(5) yes . . .
Cl58 C57 Cl59 113.2(6) yes . . .
Cl58 C57 Cl60 112.9(4) yes . . .
Cl59 C57 Cl60 107.6(4) yes . . .
C3 C4 H4 121.009 no . . .
C5 C4 H4 121.013 no . . .
C4 C5 H5 119.836 no . . .
C6 C5 H5 119.830 no . . .
C5 C6 H6 119.178 no . . .
C7 C6 H6 119.178 no . . .
C6 C7 H7 120.632 no . . .
C8 C7 H7 120.639 no . . .
C12 C15 H15A 109.479 no . . .
C12 C15 H15B 109.473 no . . .
C12 C15 H15C 109.473 no . . .
H15A C15 H15B 109.472 no . . .
H15A C15 H15C 109.467 no . . .
H15B C15 H15C 109.463 no . . .
C28 C29 H29 119.235 no . . .
C30 C29 H29 119.228 no . . .
C29 C30 H30 119.252 no . . .
C31 C30 H30 119.252 no . . .
C31 C32 H32 119.746 no . . .
C33 C32 H32 119.749 no . . .
C28 C33 H33 118.761 no . . .
C32 C33 H33 118.776 no . . .
N34 C35 H35A 109.479 no . . .
N34 C35 H35B 109.476 no . . .
N34 C35 H35C 109.471 no . . .
H35A C35 H35B 109.465 no . . .
H35A C35 H35C 109.466 no . . .
H35B C35 H35C 109.471 no . . .
N34 C36 H36A 109.476 no . . .
N34 C36 H36B 109.467 no . . .
N34 C36 H36C 109.471 no . . .
H36A C36 H36B 109.469 no . . .
H36A C36 H36C 109.474 no . . .
H36B C36 H36C 109.472 no . . .
C37 C38 H38 119.663 no . . .
C39 C38 H38 119.655 no . . .
C38 C39 H39 118.932 no . . .
C40 C39 H39 118.941 no . . .
C40 C41 H41 119.477 no . . .
C42 C41 H41 119.463 no . . .
C37 C42 H42 119.654 no . . .
C41 C42 H42 119.645 no . . .
C43 C44 H44A 109.464 no . . .
C43 C44 H44B 109.473 no . . .
C43 C44 H44C 109.470 no . . .
H44A C44 H44B 109.470 no . . .
H44A C44 H44C 109.472 no . . .
H44B C44 H44C 109.478 no . . .
C43 C45 H45A 109.479 no . . .
C43 C45 H45B 109.467 no . . .
C43 C45 H45C 109.468 no . . .
H45A C45 H45B 109.470 no . . .
H45A C45 H45C 109.472 no . . .
H45B C45 H45C 109.470 no . . .
C43 C46 H46A 109.474 no . . .
C43 C46 H46B 109.473 no . . .
C43 C46 H46C 109.463 no . . .
H46A C46 H46B 109.479 no . . .
H46A C46 H46C 109.469 no . . .
H46B C46 H46C 109.469 no . . .
C47 C48 H48 119.589 no . . .
C49 C48 H48 119.593 no . . .
C48 C49 H49 119.052 no . . .
C50 C49 H49 119.056 no . . .
C50 C51 H51 119.329 no . . .
C52 C51 H51 119.344 no . . .
C47 C52 H52 119.323 no . . .
C51 C52 H52 119.318 no . . .
C53 C54 H54A 109.470 no . . .
C53 C54 H54B 109.472 no . . .
C53 C54 H54C 109.472 no . . .
H54A C54 H54B 109.472 no . . .
H54A C54 H54C 109.467 no . . .
H54B C54 H54C 109.474 no . . .
C53 C55 H55A 109.469 no . . .
C53 C55 H55B 109.466 no . . .
C53 C55 H55C 109.478 no . . .
H55A C55 H55B 109.464 no . . .
H55A C55 H55C 109.470 no . . .
H55B C55 H55C 109.479 no . . .
C53 C56 H56A 109.473 no . . .
C53 C56 H56B 109.468 no . . .
C53 C56 H56C 109.473 no . . .
H56A C56 H56B 109.472 no . . .
H56A C56 H56C 109.468 no . . .
H56B C56 H56C 109.473 no . . .
Cl58 C57 H57 107.629 no . . .
Cl59 C57 H57 107.617 no . . .
Cl60 C57 H57 107.621 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl58 C57 1.732(10) yes . .
Cl59 C57 1.747(9) yes . .
Cl60 C57 1.797(9) yes . .
O1 C2 1.213(7) yes . .
N19 C18 1.144(6) yes . .
N21 C20 1.137(7) yes . .
N25 C24 1.155(7) yes . .
N27 C26 1.156(6) yes . .
N34 C31 1.360(7) yes . .
N34 C35 1.453(6) yes . .
N34 C36 1.457(7) yes . .
C2 C3 1.482(7) yes . .
C2 C14 1.505(8) yes . .
C3 C4 1.376(8) yes . .
C3 C8 1.412(7) yes . .
C4 C5 1.393(8) yes . .
C5 C6 1.385(9) yes . .
C6 C7 1.397(8) yes . .
C7 C8 1.390(7) yes . .
C8 C9 1.491(7) yes . .
C9 C10 1.389(7) yes . .
C9 C14 1.402(7) yes . .
C10 C16 1.420(6) yes . .
C10 C47 1.490(7) yes . .
C11 C16 1.494(7) yes . .
C11 C17 1.356(6) yes . .
C11 C22 1.488(6) yes . .
C12 C13 1.414(7) yes . .
C12 C15 1.502(7) yes . .
C12 C16 1.410(7) yes . .
C13 C14 1.385(7) yes . .
C13 C37 1.487(7) yes . .
C17 C18 1.438(6) yes . .
C17 C20 1.450(7) yes . .
C22 C23 1.378(6) yes . .
C22 C28 1.451(7) yes . .
C23 C24 1.426(8) yes . .
C23 C26 1.434(6) yes . .
C28 C29 1.421(6) yes . .
C28 C33 1.402(6) yes . .
C29 C30 1.357(8) yes . .
C30 C31 1.419(7) yes . .
C31 C32 1.423(6) yes . .
C32 C33 1.366(8) yes . .
C37 C38 1.375(6) yes . .
C37 C42 1.385(7) yes . .
C38 C39 1.380(9) yes . .
C39 C40 1.390(7) yes . .
C40 C41 1.386(6) yes . .
C40 C43 1.541(8) yes . .
C41 C42 1.399(9) yes . .
C43 C44 1.517(12) yes . .
C43 C45 1.521(8) yes . .
C43 C46 1.545(8) yes . .
C47 C48 1.390(6) yes . .
C47 C52 1.392(5) yes . .
C48 C49 1.385(7) yes . .
C49 C50 1.403(5) yes . .
C50 C51 1.395(6) yes . .
C50 C53 1.529(7) yes . .
C51 C52 1.388(7) yes . .
C53 C54 1.545(8) yes . .
C53 C55 1.504(6) yes . .
C53 C56 1.542(10) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57 1.000 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 3.057(7) no . .
O1 C8 3.525(6) no . .
O1 C9 3.531(7) no . .
O1 C13 3.122(7) no . .
O1 C37 3.046(7) no . .
O1 C38 3.230(8) no . .
N19 C11 3.491(5) no . .
N19 C15 3.547(6) no . .
N19 C20 3.419(7) no . .
N21 C11 3.575(7) no . .
N21 C18 3.391(7) no . .
N21 C28 3.406(6) no . .
N21 C29 3.478(7) no . .
N25 C12 3.099(5) no . .
N25 C13 3.446(6) no . .
N25 C15 3.352(6) no . .
N25 C16 3.357(5) no . .
N25 C22 3.595(7) no . .
N25 C26 3.355(8) no . .
N27 C22 3.543(5) no . .
N27 C24 3.357(7) no . .
N27 C33 3.413(7) no . .
C2 C37 3.120(7) no . .
C2 C38 3.551(8) no . .
C3 C6 2.738(7) no . .
C4 C7 2.821(8) no . .
C5 C8 2.792(7) no . .
C7 C10 3.361(7) no . .
C7 C47 3.247(7) no . .
C7 C48 3.475(7) no . .
C8 C47 3.138(7) no . .
C9 C12 2.823(7) no . .
C9 C48 3.362(7) no . .
C9 C52 3.355(7) no . .
C10 C13 2.849(7) no . .
C10 C17 3.551(7) no . .
C10 C22 3.143(7) no . .
C10 C23 3.416(6) no . .
C10 C24 3.449(6) no . .
C11 C15 2.961(7) no . .
C11 C24 2.957(5) no . .
C11 C29 3.011(7) no . .
C11 C47 2.916(6) no . .
C11 C48 3.575(7) no . .
C11 C52 3.568(6) no . .
C12 C17 3.147(7) no . .
C12 C18 3.149(6) no . .
C12 C22 3.577(7) no . .
C12 C24 3.081(6) no . .
C12 C38 3.445(8) no . .
C12 C42 3.236(8) no . .
C14 C16 2.745(7) no . .
C14 C38 3.274(7) no . .
C14 C42 3.489(8) no . .
C15 C17 3.164(7) no . .
C15 C18 3.116(6) no . .
C15 C24 3.441(6) no . .
C15 C37 2.852(8) no . .
C15 C38 3.599(9) no . .
C15 C42 3.268(9) no . .
C16 C18 2.860(6) no . .
C16 C23 2.963(6) no . .
C16 C24 2.869(5) no . .
C16 C48 3.476(7) no . .
C16 C52 3.356(6) no . .
C17 C28 2.998(6) no . .
C17 C29 3.149(7) no . .
C20 C22 2.965(6) no . .
C20 C28 2.908(6) no . .
C20 C29 3.029(7) no . .
C22 C47 3.183(6) no . .
C22 C48 3.221(7) no . .
C23 C33 3.005(8) no . .
C23 C48 3.465(6) no . .
C26 C28 2.918(6) no . .
C26 C33 2.912(7) no . .
C28 C31 2.841(7) no . .
C28 C48 3.539(7) no . .
C29 C32 2.779(7) no . .
C29 C47 3.595(7) no . .
C29 C48 3.516(7) no . .
C29 C49 3.597(7) no . .
C30 C33 2.765(6) no . .
C30 C35 2.841(9) no . .
C32 C36 2.868(9) no . .
C37 C40 2.821(7) no . .
C38 C41 2.754(8) no . .
C39 C42 2.738(6) no . .
C39 C44 3.095(12) no . .
C39 C46 2.990(9) no . .
C41 C44 3.534(11) no . .
C41 C45 2.864(10) no . .
C47 C50 2.838(7) no . .
C48 C51 2.763(5) no . .
C49 C52 2.749(6) no . .
C49 C54 2.984(8) no . .
C49 C56 3.092(9) no . .
C51 C55 2.890(8) no . .
C51 C56 3.554(10) no . .
Cl58 N34 3.597(5) no . 1_655
Cl59 N19 3.156(7) no . .
Cl60 O1 3.498(4) no . .
Cl60 N21 3.425(4) no . 1_655
Cl60 C2 3.307(4) no . .
Cl60 C14 3.495(4) no . .
Cl60 C33 3.585(6) no . 1_655
O1 Cl60 3.498(4) no . .
O1 C55 3.210(6) no . 1_545
N19 Cl59 3.156(7) no . .
N19 N19 3.485(6) no . 2_577
N19 C15 3.444(7) no . 2_577
N19 C17 3.562(7) no . 2_577
N19 C18 3.292(7) no . 2_577
N19 C20 3.425(7) no . 2_577
N21 Cl60 3.425(4) no . 1_455
N21 C42 3.558(7) no . 2_577
N21 C57 3.309(10) no . 1_455
N25 C35 3.281(7) no . 1_545
N25 C54 3.525(8) no . 2_576
N27 C4 3.511(8) no . 1_455
N27 C5 3.504(8) no . 1_455
N27 C6 3.439(8) no . 2_576
N34 Cl58 3.597(5) no . 1_455
C2 Cl60 3.307(4) no . .
C4 N27 3.511(8) no . 1_655
C5 N27 3.504(8) no . 1_655
C6 N27 3.439(8) no . 2_576
C14 Cl60 3.495(4) no . .
C15 N19 3.444(7) no . 2_577
C17 N19 3.562(7) no . 2_577
C18 N19 3.292(7) no . 2_577
C18 C18 3.487(7) no . 2_577
C20 N19 3.425(7) no . 2_577
C20 C46 3.556(7) no . 1_565
C24 C54 3.538(9) no . 2_576
C33 Cl60 3.585(6) no . 1_455
C35 N25 3.281(7) no . 1_565
C42 N21 3.558(7) no . 2_577
C46 C20 3.556(7) no . 1_545
C54 N25 3.525(8) no . 2_576
C54 C24 3.538(9) no . 2_576
C55 O1 3.210(6) no . 1_565
C57 N21 3.309(10) no . 1_655
O1 H4 2.8955 no . .
O1 H38 3.2678 no . .
N19 H15B 3.5933 no . .
N19 H15C 2.9788 no . .
N25 H15A 3.0856 no . .
N25 H15B 3.3012 no . .
N25 H38 3.2743 no . .
N27 H33 2.9211 no . .
N27 H48 3.5273 no . .
N34 H30 2.6159 no . .
N34 H32 2.6230 no . .
C2 H4 2.8052 no . .
C2 H38 3.4498 no . .
C3 H5 3.2351 no . .
C3 H7 3.2763 no . .
C4 H6 3.2618 no . .
C5 H7 3.2841 no . .
C6 H4 3.2719 no . .
C7 H5 3.2809 no . .
C8 H4 3.3042 no . .
C8 H6 3.2539 no . .
C9 H7 2.9132 no . .
C9 H48 3.3992 no . .
C9 H52 3.3839 no . .
C10 H7 3.2240 no . .
C10 H48 2.6929 no . .
C10 H52 2.6367 no . .
C11 H15B 2.5141 no . .
C11 H15C 3.4468 no . .
C11 H29 2.7416 no . .
C12 H38 3.5495 no . .
C12 H42 3.2033 no . .
C13 H15A 2.6115 no . .
C13 H15B 3.2821 no . .
C13 H15C 2.8841 no . .
C13 H38 2.6588 no . .
C13 H42 2.6430 no . .
C14 H38 3.2067 no . .
C14 H42 3.5601 no . .
C15 H42 3.3233 no . .
C16 H15A 3.2565 no . .
C16 H15B 2.6325 no . .
C16 H15C 3.0831 no . .
C16 H48 3.5259 no . .
C16 H52 3.3173 no . .
C17 H15B 2.6224 no . .
C17 H15C 3.3059 no . .
C17 H29 2.8419 no . .
C18 H15B 2.9229 no . .
C18 H15C 2.8412 no . .
C20 H15B 3.4123 no . .
C20 H29 3.0552 no . .
C22 H15B 3.3644 no . .
C22 H29 2.6747 no . .
C22 H33 2.6505 no . .
C22 H48 3.0771 no . .
C23 H33 2.7532 no . .
C23 H48 2.9399 no . .
C24 H15A 3.4854 no . .
C24 H15B 3.1487 no . .
C26 H33 2.4782 no . .
C26 H48 3.0399 no . .
C28 H30 3.2766 no . .
C28 H32 3.2766 no . .
C28 H48 3.5650 no . .
C29 H33 3.2658 no . .
C30 H32 3.2893 no . .
C30 H35A 2.7147 no . .
C30 H35C 2.8580 no . .
C30 H56B 3.0541 no . .
C31 H29 3.2744 no . .
C31 H33 3.2742 no . .
C31 H35A 2.6565 no . .
C31 H35B 3.2376 no . .
C31 H35C 2.7293 no . .
C31 H36A 2.7533 no . .
C31 H36B 2.6770 no . .
C31 H36C 3.2497 no . .
C32 H30 3.2871 no . .
C32 H36A 2.8642 no . .
C32 H36B 2.7731 no . .
C33 H29 3.2658 no . .
C35 H30 2.5042 no . .
C35 H36A 3.1039 no . .
C35 H36B 3.1390 no . .
C35 H36C 2.4864 no . .
C36 H32 2.5413 no . .
C36 H35A 3.1728 no . .
C36 H35B 2.4904 no . .
C36 H35C 3.0655 no . .
C37 H15A 2.5412 no . .
C37 H15C 3.0297 no . .
C37 H39 3.2430 no . .
C37 H41 3.2701 no . .
C38 H15A 2.9535 no . .
C38 H42 3.2308 no . .
C39 H41 3.2302 no . .
C39 H44B 3.3956 no . .
C39 H44C 2.7816 no . .
C39 H46A 3.2775 no . .
C39 H46C 2.6358 no . .
C40 H38 3.2729 no . .
C40 H42 3.2746 no . .
C40 H44A 3.3371 no . .
C40 H44B 2.6798 no . .
C40 H44C 2.6460 no . .
C40 H45A 2.7572 no . .
C40 H45B 3.3729 no . .
C40 H45C 2.6894 no . .
C40 H46A 2.7390 no . .
C40 H46B 3.3578 no . .
C40 H46C 2.6473 no . .
C41 H39 3.2264 no . .
C41 H44B 3.4274 no . .
C41 H45A 2.7679 no . .
C41 H45C 2.7614 no . .
C42 H15A 3.0759 no . .
C42 H15C 3.0080 no . .
C42 H38 3.2325 no . .
C43 H39 2.6776 no . .
C43 H41 2.7225 no . .
C44 H39 2.9630 no . .
C44 H45A 2.6980 no . .
C44 H45B 2.7350 no . .
C44 H45C 3.3574 no . .
C44 H46A 3.3365 no . .
C44 H46B 2.6442 no . .
C44 H46C 2.7073 no . .
C45 H41 2.4880 no . .
C45 H44A 2.7043 no . .
C45 H44B 2.7266 no . .
C45 H44C 3.3584 no . .
C45 H46A 2.6012 no . .
C45 H46B 2.6843 no . .
C45 H46C 3.3169 no . .
C46 H39 2.7828 no . .
C46 H44A 2.6645 no . .
C46 H44B 3.3431 no . .
C46 H44C 2.6723 no . .
C46 H45A 3.3227 no . .
C46 H45B 2.6086 no . .
C46 H45C 2.6634 no . .
C47 H7 2.6993 no . .
C47 H29 2.9805 no . .
C47 H49 3.2617 no . .
C47 H51 3.2730 no . .
C48 H7 2.7965 no . .
C48 H29 3.1973 no . .
C48 H52 3.2421 no . .
C49 H7 3.2423 no . .
C49 H29 3.3446 no . .
C49 H51 3.2463 no . .
C49 H54A 3.1552 no . .
C49 H54C 2.7149 no . .
C49 H56B 3.4052 no . .
C49 H56C 2.7715 no . .
C50 H7 3.5837 no . .
C50 H29 3.3147 no . .
C50 H48 3.2867 no . .
C50 H52 3.2757 no . .
C50 H54A 2.6637 no . .
C50 H54B 3.3520 no . .
C50 H54C 2.7171 no . .
C50 H55A 2.7339 no . .
C50 H55B 2.7104 no . .
C50 H55C 3.3641 no . .
C50 H56A 3.3441 no . .
C50 H56B 2.7001 no . .
C50 H56C 2.6555 no . .
C51 H7 3.4874 no . .
C51 H29 3.0558 no . .
C51 H49 3.2435 no . .
C51 H55A 2.8572 no . .
C51 H55B 2.7317 no . .
C51 H56B 3.4506 no . .
C52 H7 3.0727 no . .
C52 H29 2.8834 no . .
C52 H48 3.2440 no . .
C53 H49 2.6744 no . .
C53 H51 2.7364 no . .
C54 H49 2.7677 no . .
C54 H55A 2.6653 no . .
C54 H55B 3.3394 no . .
C54 H55C 2.6668 no . .
C54 H56A 2.6663 no . .
C54 H56B 3.3510 no . .
C54 H56C 2.6844 no . .
C55 H51 2.5270 no . .
C55 H54A 2.7312 no . .
C55 H54B 2.6237 no . .
C55 H54C 3.3282 no . .
C55 H56A 2.6665 no . .
C55 H56B 2.6704 no . .
C55 H56C 3.3261 no . .
C56 H30 3.4299 no . .
C56 H35C 3.4803 no . .
C56 H49 2.9629 no . .
C56 H54A 3.3485 no . .
C56 H54B 2.7202 no . .
C56 H54C 2.6338 no . .
C56 H55A 3.3332 no . .
C56 H55B 2.6772 no . .
C56 H55C 2.6416 no . .
H4 H5 2.3549 no . .
H5 H6 2.3211 no . .
H6 H7 2.3440 no . .
H7 H48 3.1449 no . .
H7 H52 3.5557 no . .
H15A H38 3.1978 no . .
H15A H42 3.4021 no . .
H15C H42 2.8695 no . .
H29 H30 2.2849 no . .
H29 H51 3.5366 no . .
H29 H52 3.2863 no . .
H30 H35A 2.2248 no . .
H30 H35B 3.4755 no . .
H30 H35C 2.3883 no . .
H30 H56B 2.5588 no . .
H30 H56C 3.5210 no . .
H32 H33 2.2947 no . .
H32 H36A 2.3803 no . .
H32 H36B 2.3168 no . .
H32 H36C 3.5168 no . .
H35A H36A 3.5740 no . .
H35A H36C 3.2438 no . .
H35B H36A 3.0911 no . .
H35B H36B 3.2210 no . .
H35B H36C 2.1100 no . .
H35C H36B 3.4836 no . .
H35C H36C 3.0537 no . .
H35C H56A 3.5622 no . .
H35C H56B 2.7827 no . .
H38 H39 2.3099 no . .
H39 H44B 3.4515 no . .
H39 H44C 2.4095 no . .
H39 H46A 3.2389 no . .
H39 H46B 3.5788 no . .
H39 H46C 2.1660 no . .
H41 H42 2.3360 no . .
H41 H44B 3.5260 no . .
H41 H45A 2.2092 no . .
H41 H45B 3.4535 no . .
H41 H45C 2.3126 no . .
H44A H45A 2.9621 no . .
H44A H45B 2.5548 no . .
H44A H46A 3.5431 no . .
H44A H46B 2.4452 no . .
H44A H46C 2.9943 no . .
H44B H45A 2.5389 no . .
H44B H45B 3.0514 no . .
H44B H46B 3.5478 no . .
H44B H46C 3.5991 no . .
H44C H45A 3.5958 no . .
H44C H46A 3.5795 no . .
H44C H46B 2.9120 no . .
H44C H46C 2.5214 no . .
H45A H46A 3.5236 no . .
H45A H46B 3.5622 no . .
H45B H46A 2.8133 no . .
H45B H46B 2.4574 no . .
H45B H46C 3.5307 no . .
H45C H46A 2.4270 no . .
H45C H46B 3.0158 no . .
H45C H46C 3.5335 no . .
H48 H49 2.3151 no . .
H49 H54A 3.0982 no . .
H49 H54C 2.2121 no . .
H49 H56B 3.4660 no . .
H49 H56C 2.4074 no . .
H51 H52 2.3190 no . .
H51 H55A 2.4155 no . .
H51 H55B 2.1875 no . .
H51 H55C 3.4889 no . .
H51 H56B 3.5490 no . .
H54A H55A 2.5448 no . .
H54A H55C 3.0354 no . .
H54A H56A 3.5836 no . .
H54A H56C 3.5566 no . .
H54B H55A 2.8725 no . .
H54B H55B 3.5346 no . .
H54B H55C 2.4308 no . .
H54B H56A 2.5222 no . .
H54B H56C 3.0300 no . .
H54C H55A 3.5801 no . .
H54C H55C 3.5286 no . .
H54C H56A 2.8761 no . .
H54C H56B 3.5458 no . .
H54C H56C 2.4492 no . .
H55A H56A 3.5559 no . .
H55A H56B 3.5757 no . .
H55B H56A 2.9703 no . .
H55B H56B 2.4962 no . .
H55B H56C 3.5669 no . .
H55C H56A 2.4538 no . .
H55C H56B 2.9237 no . .
H55C H56C 3.5382 no . .
Cl58 H32 3.5663 no . 1_655
Cl58 H36A 2.8890 no . 1_655
Cl58 H41 3.1593 no . 2_677
Cl58 H45A 3.3962 no . 2_677
Cl59 H42 3.1080 no . .
Cl59 H57 3.1603 no . 2_677
Cl60 H32 3.5364 no . 1_655
Cl60 H33 3.4018 no . 1_655
O1 H55A 3.3402 no . 1_545
O1 H55B 2.8136 no . 1_545
O1 H55C 2.9624 no . 1_545
N19 H15B 2.9897 no . 2_577
N19 H15C 3.0142 no . 2_577
N19 H44A 2.9050 no . 1_565
N19 H46B 3.0108 no . 1_565
N21 H15C 3.2559 no . 2_577
N21 H41 3.4047 no . 2_577
N21 H42 2.9641 no . 2_577
N21 H46B 3.3199 no . 1_565
N21 H46C 3.3583 no . 1_565
N21 H57 2.6393 no . 1_455
N25 H35A 3.4474 no . 1_545
N25 H35B 2.9922 no . 1_545
N25 H35C 2.8887 no . 1_545
N25 H54A 3.3372 no . 2_576
N25 H54B 3.0590 no . 2_576
N27 H4 2.9884 no . 1_455
N27 H5 2.9638 no . 1_455
N27 H6 2.6143 no . 2_576
N27 H7 3.4834 no . 2_576
N27 H36B 2.8913 no . 2_476
N27 H54A 3.0130 no . 2_576
N34 H5 3.4291 no . 2_576
C2 H55B 3.5596 no . 1_545
C2 H55C 3.3393 no . 1_545
C3 H32 3.3275 no . 1_655
C3 H33 3.4224 no . 1_655
C3 H56C 3.4380 no . 2_576
C4 H32 3.2937 no . 1_655
C4 H33 2.9243 no . 1_655
C4 H56C 3.2774 no . 2_576
C5 H5 3.5716 no . 2_676
C5 H6 3.3525 no . 2_676
C5 H32 3.1129 no . 1_655
C5 H33 3.3159 no . 1_655
C5 H36B 3.4934 no . 2_576
C5 H56C 3.1386 no . 2_576
C6 H5 3.2496 no . 2_676
C6 H32 2.9805 no . 1_655
C6 H36B 3.2010 no . 1_655
C6 H49 3.0888 no . 2_576
C6 H56C 3.2046 no . 2_576
C7 H32 3.0425 no . 1_655
C7 H36A 3.4838 no . 1_655
C7 H36B 3.2116 no . 1_655
C7 H49 2.7164 no . 2_576
C7 H54C 3.4532 no . 2_576
C7 H56C 3.4191 no . 2_576
C8 H32 3.2436 no . 1_655
C8 H49 3.3414 no . 2_576
C8 H54C 3.1158 no . 2_576
C8 H56C 3.5080 no . 2_576
C9 H54C 3.1521 no . 2_576
C10 H54C 3.4812 no . 2_576
C15 H45B 3.4242 no . 2_567
C15 H46B 3.0224 no . 2_567
C17 H46B 3.3137 no . 1_565
C17 H46C 3.4997 no . 1_565
C18 H15C 3.1454 no . 2_577
C18 H44A 3.2282 no . 1_565
C18 H46B 2.8951 no . 1_565
C20 H15C 3.3081 no . 2_577
C20 H46B 3.0916 no . 1_565
C20 H46C 3.1741 no . 1_565
C23 H54A 3.3803 no . 2_576
C24 H54A 3.1305 no . 2_576
C24 H54B 3.3862 no . 2_576
C24 H54C 3.5260 no . 2_576
C26 H4 3.3911 no . 1_455
C26 H6 3.0920 no . 2_576
C26 H54A 2.9727 no . 2_576
C29 H39 3.5330 no . 1_565
C29 H46C 3.2775 no . 1_565
C30 H39 3.2924 no . 1_565
C30 H46C 3.3995 no . 1_565
C31 H5 3.3470 no . 2_576
C32 H5 3.2718 no . 2_576
C32 H6 3.3958 no . 2_576
C33 H6 3.2289 no . 2_576
C36 H5 3.3577 no . 2_576
C36 H7 3.5856 no . 1_455
C38 H55B 3.0251 no . 1_545
C38 H56B 3.5826 no . 1_545
C39 H30 3.2511 no . 1_545
C39 H55B 3.2893 no . 1_545
C40 H46A 3.1677 no . 2_567
C41 H46A 3.0164 no . 2_567
C41 H57 3.4466 no . 2_677
C42 H46A 3.5109 no . 2_567
C42 H57 3.3122 no . 2_677
C44 H52 3.3079 no . 1_545
C45 H15A 3.5019 no . 2_567
C45 H35A 3.2687 no . 2_577
C46 H15A 3.4236 no . 2_567
C46 H15C 3.3886 no . 2_567
C46 H45C 3.5670 no . 2_567
C46 H46A 3.5130 no . 2_567
C48 H49 3.1738 no . 2_576
C48 H54C 3.4656 no . 2_576
C49 H7 3.4614 no . 2_576
C49 H48 3.1717 no . 2_576
C51 H39 3.4944 no . 1_565
C51 H44C 3.1699 no . 1_565
C52 H36A 3.4382 no . 1_655
C52 H44C 3.0585 no . 1_565
C54 H48 3.3324 no . 2_576
C55 H38 3.4527 no . 1_565
C56 H38 3.5821 no . 1_565
C57 H41 3.5113 no . 2_677
C57 H42 3.5938 no . 2_677
H4 N27 2.9884 no . 1_655
H4 C26 3.3911 no . 1_655
H4 H33 2.8760 no . 1_655
H4 H55C 3.5153 no . 1_545
H5 N27 2.9638 no . 1_655
H5 N34 3.4291 no . 2_576
H5 C5 3.5716 no . 2_676
H5 C6 3.2496 no . 2_676
H5 C31 3.3470 no . 2_576
H5 C32 3.2718 no . 2_576
H5 C36 3.3577 no . 2_576
H5 H5 3.3733 no . 2_676
H5 H6 2.7708 no . 2_676
H5 H32 3.2072 no . 2_576
H5 H33 3.5228 no . 1_655
H5 H36B 2.5571 no . 2_576
H5 H56C 3.5365 no . 2_576
H6 N27 2.6143 no . 2_576
H6 C5 3.3525 no . 2_676
H6 C26 3.0920 no . 2_576
H6 C32 3.3958 no . 2_576
H6 C33 3.2289 no . 2_576
H6 H5 2.7708 no . 2_676
H6 H32 3.4159 no . 1_655
H6 H33 3.3590 no . 2_576
H6 H36B 3.0487 no . 1_655
H6 H49 3.2159 no . 2_576
H7 N27 3.4834 no . 2_576
H7 C36 3.5856 no . 1_655
H7 C49 3.4614 no . 2_576
H7 H32 3.4871 no . 1_655
H7 H36A 3.2635 no . 1_655
H7 H36B 3.0551 no . 1_655
H7 H48 3.3802 no . 2_576
H7 H49 2.6264 no . 2_576
H15A C45 3.5019 no . 2_567
H15A C46 3.4236 no . 2_567
H15A H45B 2.7689 no . 2_567
H15A H45C 3.4649 no . 2_567
H15A H46A 3.2462 no . 2_567
H15A H46B 2.7883 no . 2_567
H15B N19 2.9897 no . 2_577
H15B H45B 3.3639 no . 2_567
H15B H46B 3.2934 no . 2_567
H15C N19 3.0142 no . 2_577
H15C N21 3.2559 no . 2_577
H15C C18 3.1454 no . 2_577
H15C C20 3.3081 no . 2_577
H15C C46 3.3886 no . 2_567
H15C H46A 3.4389 no . 2_567
H15C H46B 2.5356 no . 2_567
H29 H39 3.0317 no . 1_565
H29 H44C 3.3856 no . 1_565
H29 H46C 2.8525 no . 1_565
H30 C39 3.2511 no . 1_565
H30 H38 3.2606 no . 1_565
H30 H39 2.5347 no . 1_565
H30 H46C 3.0820 no . 1_565
H32 Cl58 3.5663 no . 1_455
H32 Cl60 3.5364 no . 1_455
H32 C3 3.3275 no . 1_455
H32 C4 3.2937 no . 1_455
H32 C5 3.1129 no . 1_455
H32 C6 2.9805 no . 1_455
H32 C7 3.0425 no . 1_455
H32 C8 3.2436 no . 1_455
H32 H5 3.2072 no . 2_576
H32 H6 3.4159 no . 1_455
H32 H7 3.4871 no . 1_455
H33 Cl60 3.4018 no . 1_455
H33 C3 3.4224 no . 1_455
H33 C4 2.9243 no . 1_455
H33 C5 3.3159 no . 1_455
H33 H4 2.8760 no . 1_455
H33 H5 3.5228 no . 1_455
H33 H6 3.3590 no . 2_576
H35A N25 3.4474 no . 1_565
H35A C45 3.2687 no . 2_577
H35A H38 3.4821 no . 1_565
H35A H45A 3.3876 no . 2_577
H35A H45B 3.1073 no . 2_577
H35A H45C 2.7937 no . 2_577
H35B N25 2.9922 no . 1_565
H35C N25 2.8887 no . 1_565
H35C H38 3.2868 no . 1_565
H36A Cl58 2.8890 no . 1_455
H36A C7 3.4838 no . 1_455
H36A C52 3.4382 no . 1_455
H36A H7 3.2635 no . 1_455
H36A H51 3.5330 no . 1_455
H36A H52 3.1866 no . 1_455
H36B N27 2.8913 no . 2_476
H36B C5 3.4934 no . 2_576
H36B C6 3.2010 no . 1_455
H36B C7 3.2116 no . 1_455
H36B H5 2.5571 no . 2_576
H36B H6 3.0487 no . 1_455
H36B H7 3.0551 no . 1_455
H36C H51 3.5001 no . 1_455
H36C H55A 3.4806 no . 1_455
H38 C55 3.4527 no . 1_545
H38 C56 3.5821 no . 1_545
H38 H30 3.2606 no . 1_545
H38 H35A 3.4821 no . 1_545
H38 H35C 3.2868 no . 1_545
H38 H55B 2.6511 no . 1_545
H38 H55C 3.5070 no . 1_545
H38 H56B 2.8022 no . 1_545
H39 C29 3.5330 no . 1_545
H39 C30 3.2924 no . 1_545
H39 C51 3.4944 no . 1_545
H39 H29 3.0317 no . 1_545
H39 H30 2.5347 no . 1_545
H39 H51 3.1219 no . 1_545
H39 H55B 3.1146 no . 1_545
H39 H56B 3.3346 no . 1_545
H41 Cl58 3.1593 no . 2_677
H41 N21 3.4047 no . 2_577
H41 C57 3.5113 no . 2_677
H41 H46A 3.1317 no . 2_567
H41 H57 2.9018 no . 2_677
H42 Cl59 3.1080 no . .
H42 N21 2.9641 no . 2_577
H42 C57 3.5938 no . 2_677
H42 H57 2.6230 no . 2_677
H44A N19 2.9050 no . 1_545
H44A C18 3.2282 no . 1_545
H44A H52 3.3072 no . 1_545
H44C C51 3.1699 no . 1_545
H44C C52 3.0585 no . 1_545
H44C H29 3.3856 no . 1_545
H44C H51 2.7845 no . 1_545
H44C H52 2.5678 no . 1_545
H45A Cl58 3.3962 no . 2_677
H45A H35A 3.3876 no . 2_577
H45B C15 3.4242 no . 2_567
H45B H15A 2.7689 no . 2_567
H45B H15B 3.3639 no . 2_567
H45B H35A 3.1073 no . 2_577
H45C C46 3.5670 no . 2_567
H45C H15A 3.4649 no . 2_567
H45C H35A 2.7937 no . 2_577
H45C H46A 2.8442 no . 2_567
H45C H46C 3.4214 no . 2_567
H46A C40 3.1677 no . 2_567
H46A C41 3.0164 no . 2_567
H46A C42 3.5109 no . 2_567
H46A C46 3.5130 no . 2_567
H46A H15A 3.2462 no . 2_567
H46A H15C 3.4389 no . 2_567
H46A H41 3.1317 no . 2_567
H46A H45C 2.8442 no . 2_567
H46A H46A 2.7321 no . 2_567
H46B N19 3.0108 no . 1_545
H46B N21 3.3199 no . 1_545
H46B C15 3.0224 no . 2_567
H46B C17 3.3137 no . 1_545
H46B C18 2.8951 no . 1_545
H46B C20 3.0916 no . 1_545
H46B H15A 2.7883 no . 2_567
H46B H15B 3.2934 no . 2_567
H46B H15C 2.5356 no . 2_567
H46C N21 3.3583 no . 1_545
H46C C17 3.4997 no . 1_545
H46C C20 3.1741 no . 1_545
H46C C29 3.2775 no . 1_545
H46C C30 3.3995 no . 1_545
H46C H29 2.8525 no . 1_545
H46C H30 3.0820 no . 1_545
H46C H45C 3.4214 no . 2_567
H48 C49 3.1717 no . 2_576
H48 C54 3.3324 no . 2_576
H48 H7 3.3802 no . 2_576
H48 H49 2.7644 no . 2_576
H48 H54A 3.0383 no . 2_576
H48 H54C 2.7408 no . 2_576
H49 C6 3.0888 no . 2_576
H49 C7 2.7164 no . 2_576
H49 C8 3.3414 no . 2_576
H49 C48 3.1738 no . 2_576
H49 H6 3.2159 no . 2_576
H49 H7 2.6264 no . 2_576
H49 H48 2.7644 no . 2_576
H51 H36A 3.5330 no . 1_655
H51 H36C 3.5001 no . 1_655
H51 H39 3.1219 no . 1_565
H51 H44C 2.7845 no . 1_565
H52 C44 3.3079 no . 1_565
H52 H36A 3.1866 no . 1_655
H52 H44A 3.3072 no . 1_565
H52 H44C 2.5678 no . 1_565
H54A N25 3.3372 no . 2_576
H54A N27 3.0130 no . 2_576
H54A C23 3.3803 no . 2_576
H54A C24 3.1305 no . 2_576
H54A C26 2.9727 no . 2_576
H54A H48 3.0383 no . 2_576
H54B N25 3.0590 no . 2_576
H54B C24 3.3862 no . 2_576
H54B H56A 2.9888 no . 2_586
H54C C7 3.4532 no . 2_576
H54C C8 3.1158 no . 2_576
H54C C9 3.1521 no . 2_576
H54C C10 3.4812 no . 2_576
H54C C24 3.5260 no . 2_576
H54C C48 3.4656 no . 2_576
H54C H48 2.7408 no . 2_576
H55A O1 3.3402 no . 1_565
H55A H36C 3.4806 no . 1_655
H55B O1 2.8136 no . 1_565
H55B C2 3.5596 no . 1_565
H55B C38 3.0251 no . 1_565
H55B C39 3.2893 no . 1_565
H55B H38 2.6511 no . 1_565
H55B H39 3.1146 no . 1_565
H55C O1 2.9624 no . 1_565
H55C C2 3.3393 no . 1_565
H55C H4 3.5153 no . 1_565
H55C H38 3.5070 no . 1_565
H55C H56A 3.0301 no . 2_586
H56A H54B 2.9888 no . 2_586
H56A H55C 3.0301 no . 2_586
H56A H56A 3.0717 no . 2_586
H56B C38 3.5826 no . 1_565
H56B H38 2.8022 no . 1_565
H56B H39 3.3346 no . 1_565
H56C C3 3.4380 no . 2_576
H56C C4 3.2774 no . 2_576
H56C C5 3.1386 no . 2_576
H56C C6 3.2046 no . 2_576
H56C C7 3.4191 no . 2_576
H56C C8 3.5080 no . 2_576
H56C H5 3.5365 no . 2_576
H57 Cl59 3.1603 no . 2_677
H57 N21 2.6393 no . 1_655
H57 C41 3.4466 no . 2_677
H57 C42 3.3122 no . 2_677
H57 H41 2.9018 no . 2_677
H57 H42 2.6230 no . 2_677
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C35 N34 C31 C30 -0.2(7) no . . . .
C35 N34 C31 C32 178.2(5) no . . . .
C36 N34 C31 C30 176.3(4) no . . . .
C36 N34 C31 C32 -5.2(7) no . . . .
O1 C2 C3 C4 6.1(6) no . . . .
O1 C2 C3 C8 -174.5(3) no . . . .
O1 C2 C14 C9 175.2(3) no . . . .
O1 C2 C14 C13 -3.8(6) no . . . .
C3 C2 C14 C9 -2.5(4) no . . . .
C3 C2 C14 C13 178.5(3) no . . . .
C14 C2 C3 C4 -176.1(3) no . . . .
C14 C2 C3 C8 3.3(4) no . . . .
C2 C3 C4 C5 179.7(3) no . . . .
C2 C3 C8 C7 178.6(3) no . . . .
C2 C3 C8 C9 -2.8(4) no . . . .
C4 C3 C8 C7 -2.0(5) no . . . .
C4 C3 C8 C9 176.6(3) no . . . .
C8 C3 C4 C5 0.4(5) no . . . .
C3 C4 C5 C6 0.5(6) no . . . .
C4 C5 C6 C7 0.2(6) no . . . .
C5 C6 C7 C8 -1.8(6) no . . . .
C6 C7 C8 C3 2.6(5) no . . . .
C6 C7 C8 C9 -175.5(3) no . . . .
C3 C8 C9 C10 -176.3(3) no . . . .
C3 C8 C9 C14 1.2(4) no . . . .
C7 C8 C9 C10 2.0(6) no . . . .
C7 C8 C9 C14 179.5(4) no . . . .
C8 C9 C10 C16 176.3(3) no . . . .
C8 C9 C10 C47 -7.3(5) no . . . .
C8 C9 C14 C2 0.9(4) no . . . .
C8 C9 C14 C13 179.9(3) no . . . .
C10 C9 C14 C2 178.7(3) no . . . .
C10 C9 C14 C13 -2.2(5) no . . . .
C14 C9 C10 C16 -1.0(5) no . . . .
C14 C9 C10 C47 175.4(3) no . . . .
C9 C10 C16 C11 -171.7(3) no . . . .
C9 C10 C16 C12 2.6(5) no . . . .
C9 C10 C47 C48 86.4(5) no . . . .
C9 C10 C47 C52 -90.4(5) no . . . .
C16 C10 C47 C48 -97.3(5) no . . . .
C16 C10 C47 C52 85.8(5) no . . . .
C47 C10 C16 C11 11.9(5) no . . . .
C47 C10 C16 C12 -173.7(3) no . . . .
C16 C11 C17 C18 5.7(6) no . . . .
C16 C11 C17 C20 -169.9(3) no . . . .
C17 C11 C16 C10 -121.3(4) no . . . .
C17 C11 C16 C12 64.2(5) no . . . .
C16 C11 C22 C23 35.5(6) no . . . .
C16 C11 C22 C28 -144.1(4) no . . . .
C22 C11 C16 C10 61.4(4) no . . . .
C22 C11 C16 C12 -113.2(4) no . . . .
C17 C11 C22 C23 -141.8(4) no . . . .
C17 C11 C22 C28 38.6(6) no . . . .
C22 C11 C17 C18 -177.0(3) no . . . .
C22 C11 C17 C20 7.3(6) no . . . .
C15 C12 C13 C14 173.1(3) no . . . .
C15 C12 C13 C37 -4.2(5) no . . . .
C13 C12 C16 C10 -1.1(5) no . . . .
C13 C12 C16 C11 173.2(3) no . . . .
C16 C12 C13 C14 -2.0(5) no . . . .
C16 C12 C13 C37 -179.3(3) no . . . .
C15 C12 C16 C10 -176.0(3) no . . . .
C15 C12 C16 C11 -1.7(5) no . . . .
C12 C13 C14 C2 -177.4(3) no . . . .
C12 C13 C14 C9 3.7(5) no . . . .
C12 C13 C37 C38 101.6(5) no . . . .
C12 C13 C37 C42 -75.4(5) no . . . .
C14 C13 C37 C38 -75.6(5) no . . . .
C14 C13 C37 C42 107.4(5) no . . . .
C37 C13 C14 C2 -0.2(5) no . . . .
C37 C13 C14 C9 -179.0(3) no . . . .
C11 C22 C23 C24 12.5(7) no . . . .
C11 C22 C23 C26 -165.9(4) no . . . .
C11 C22 C28 C29 35.4(6) no . . . .
C11 C22 C28 C33 -144.8(4) no . . . .
C23 C22 C28 C29 -144.1(4) no . . . .
C23 C22 C28 C33 35.7(7) no . . . .
C28 C22 C23 C24 -168.0(4) no . . . .
C28 C22 C23 C26 13.7(7) no . . . .
C22 C28 C29 C30 -179.8(4) no . . . .
C22 C28 C33 C32 179.1(4) no . . . .
C29 C28 C33 C32 -1.1(7) no . . . .
C33 C28 C29 C30 0.4(7) no . . . .
C28 C29 C30 C31 -0.2(7) no . . . .
C29 C30 C31 N34 179.1(4) no . . . .
C29 C30 C31 C32 0.6(7) no . . . .
N34 C31 C32 C33 -179.8(4) no . . . .
C30 C31 C32 C33 -1.3(7) no . . . .
C31 C32 C33 C28 1.6(7) no . . . .
C13 C37 C38 C39 -176.6(5) no . . . .
C13 C37 C42 C41 175.1(5) no . . . .
C38 C37 C42 C41 -2.0(9) no . . . .
C42 C37 C38 C39 0.5(9) no . . . .
C37 C38 C39 C40 1.2(10) no . . . .
C38 C39 C40 C41 -1.3(9) no . . . .
C38 C39 C40 C43 177.8(5) no . . . .
C39 C40 C41 C42 -0.2(9) no . . . .
C39 C40 C43 C44 66.5(6) no . . . .
C39 C40 C43 C45 -169.5(5) no . . . .
C39 C40 C43 C46 -51.8(7) no . . . .
C41 C40 C43 C44 -114.4(6) no . . . .
C41 C40 C43 C45 9.6(8) no . . . .
C41 C40 C43 C46 127.3(5) no . . . .
C43 C40 C41 C42 -179.3(5) no . . . .
C40 C41 C42 C37 1.9(10) no . . . .
C10 C47 C48 C49 -176.3(4) no . . . .
C10 C47 C52 C51 176.3(4) no . . . .
C48 C47 C52 C51 -0.7(7) no . . . .
C52 C47 C48 C49 0.6(7) no . . . .
C47 C48 C49 C50 0.4(8) no . . . .
C48 C49 C50 C51 -1.1(7) no . . . .
C48 C49 C50 C53 179.5(4) no . . . .
C49 C50 C51 C52 1.0(7) no . . . .
C49 C50 C53 C54 -51.8(6) no . . . .
C49 C50 C53 C55 -173.4(4) no . . . .
C49 C50 C53 C56 65.7(6) no . . . .
C51 C50 C53 C54 128.8(5) no . . . .
C51 C50 C53 C55 7.2(7) no . . . .
C51 C50 C53 C56 -113.7(5) no . . . .
C53 C50 C51 C52 -179.6(4) no . . . .
C50 C51 C52 C47 -0.0(8) no . . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.495 469 177 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353317
