#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/74/7157403.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_7157403
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         'C53 H43 N7'
_chemical_formula_sum            'C53 H43 N7'
_chemical_formula_weight         777.97
_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                91.4728(7)
_cell_angle_beta                 111.807(8)
_cell_angle_gamma                109.604(14)
_cell_formula_units_Z            2
_cell_length_a                   12.037(5)
_cell_length_b                   13.922(5)
_cell_length_c                   16.102(5)
_cell_measurement_reflns_used    2363
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      25.40
_cell_volume                     2324.9(15)
_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 0.974
_diffrn_measured_fraction_theta_max 0.970
_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  0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30788
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.543
_diffrn_reflns_theta_min         6.130
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             820.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0745P)²+0.1852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                6747
_reflns_number_total             8320
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ob02706h2.cif
_cod_data_source_block           dcv_tcbd_2_
_cod_depositor_comments
'Adding full bibliography for 7157394--7157405.cif.'
_cod_database_code               7157403
_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
N16 N 1.64030(13) 0.25817(10) 0.27678(9) 0.0436(3) Uani 1 2 d . . .
N18 N 1.34465(14) -0.00093(11) 0.27485(12) 0.0543(4) Uani 1 2 d . . .
N23 N 0.81022(13) -0.08073(10) -0.02602(9) 0.0438(3) Uani 1 2 d . . .
N25 N 0.46014(12) -0.03083(9) -0.11797(8) 0.0356(3) Uani 1 2 d . . .
N29 N 0.97864(14) 0.29748(11) 0.29045(9) 0.0464(3) Uani 1 2 d . . .
N31 N 0.75803(12) 0.46136(9) 0.15829(9) 0.0423(3) Uani 1 2 d . . .
N38 N 0.27738(11) 0.25512(9) -0.19854(8) 0.0372(3) Uani 1 2 d . . .
C1 C 1.35577(13) 0.33298(9) 0.17263(9) 0.0275(3) Uani 1 2 d . . .
C2 C 1.47555(13) 0.40613(10) 0.18529(10) 0.0323(3) Uani 1 2 d . . .
C3 C 1.47966(13) 0.48095(10) 0.12999(10) 0.0343(3) Uani 1 2 d . . .
C4 C 1.36847(14) 0.48256(10) 0.06280(10) 0.0328(3) Uani 1 2 d . . .
C5 C 1.24801(13) 0.40983(9) 0.04981(9) 0.0284(3) Uani 1 2 d . . .
C6 C 1.24205(12) 0.33667(9) 0.10657(9) 0.0263(3) Uani 1 2 d . . .
C7 C 1.13145(12) 0.25732(9) 0.11558(8) 0.0252(3) Uani 1 2 d . . .
C8 C 1.00052(12) 0.23246(9) 0.06706(8) 0.0249(3) Uani 1 2 d . . .
C9 C 0.91624(12) 0.15928(9) 0.09698(8) 0.0251(3) Uani 1 2 d . . .
C10 C 0.95954(13) 0.11100(9) 0.17071(9) 0.0268(3) Uani 1 2 d . . .
C11 C 1.09327(12) 0.13318(9) 0.21672(8) 0.0264(3) Uani 1 2 d . . .
C12 C 1.17760(12) 0.20496(9) 0.18651(9) 0.0260(3) Uani 1 2 d . . .
C13 C 1.31949(12) 0.24021(9) 0.21454(8) 0.0269(3) Uani 1 2 d . . .
C14 C 1.39958(13) 0.18876(10) 0.25135(9) 0.0294(3) Uani 1 2 d . . .
C15 C 1.53326(14) 0.22962(10) 0.26510(9) 0.0325(3) Uani 1 2 d . . .
C17 C 1.36217(13) 0.08386(11) 0.26694(10) 0.0358(3) Uani 1 2 d . . .
C19 C 0.86348(13) 0.04262(11) 0.20437(10) 0.0328(3) Uani 1 2 d . . .
C20 C 0.77575(12) 0.13864(9) 0.04676(8) 0.0258(3) Uani 1 2 d . . .
C21 C 0.70260(12) 0.04779(9) -0.01241(9) 0.0272(3) Uani 1 2 d . . .
C22 C 0.76352(13) -0.02313(10) -0.02049(9) 0.0310(3) Uani 1 2 d . . .
C24 C 0.56654(13) 0.00929(9) -0.06944(9) 0.0284(3) Uani 1 2 d . . .
C26 C 0.72644(12) 0.21863(9) 0.06140(9) 0.0259(3) Uani 1 2 d . . .
C27 C 0.79222(12) 0.29035(10) 0.14081(9) 0.0276(3) Uani 1 2 d . . .
C28 C 0.89597(14) 0.28903(10) 0.22208(10) 0.0326(3) Uani 1 2 d . . .
C30 C 0.76609(13) 0.38262(10) 0.14863(9) 0.0312(3) Uani 1 2 d . . .
C32 C 0.61003(12) 0.22500(9) -0.00761(9) 0.0263(3) Uani 1 2 d . . .
C33 C 0.58630(13) 0.21746(10) -0.10019(9) 0.0288(3) Uani 1 2 d . . .
C34 C 0.47782(13) 0.22747(10) -0.16295(9) 0.0306(3) Uani 1 2 d . . .
C35 C 0.38538(13) 0.24509(9) -0.13684(9) 0.0302(3) Uani 1 2 d . . .
C36 C 0.40853(13) 0.25112(9) -0.04392(9) 0.0292(3) Uani 1 2 d . . .
C37 C 0.51774(12) 0.24161(9) 0.01800(9) 0.0278(3) Uani 1 2 d . . .
C39 C 0.2597(2) 0.26175(19) -0.29126(12) 0.0648(5) Uani 1 2 d . . .
C40 C 0.18342(14) 0.27195(11) -0.16970(11) 0.0403(3) Uani 1 2 d . . .
C41 C 1.13837(12) 0.08687(10) 0.29908(9) 0.0275(3) Uani 1 2 d . . .
C42 C 1.09251(13) -0.02027(10) 0.29434(9) 0.0296(3) Uani 1 2 d . . .
C43 C 1.12857(14) -0.06344(10) 0.37123(9) 0.0324(3) Uani 1 2 d . . .
C44 C 1.21124(15) -0.00356(11) 0.45642(9) 0.0352(3) Uani 1 2 d . . .
C45 C 1.25754(15) 0.10342(11) 0.46037(10) 0.0387(3) Uani 1 2 d . . .
C46 C 1.22138(14) 0.14776(10) 0.38342(9) 0.0346(3) Uani 1 2 d . . .
C47 C 1.24811(18) -0.05681(12) 0.53887(10) 0.0474(4) Uani 1 2 d . . .
C48 C 1.1256(3) -0.12600(19) 0.54810(14) 0.0816(7) Uani 1 2 d . . .
C49 C 1.3336(2) 0.01910(15) 0.62722(11) 0.0628(5) Uani 1 2 d . . .
C50 C 1.3204(3) -0.12277(19) 0.52417(13) 0.0776(7) Uani 1 2 d . . .
C51 C 0.94573(12) 0.27167(9) -0.01829(9) 0.0248(3) Uani 1 2 d . . .
C52 C 0.91604(13) 0.21388(10) -0.10097(9) 0.0284(3) Uani 1 2 d . . .
C53 C 0.86377(13) 0.24582(10) -0.18232(9) 0.0310(3) Uani 1 2 d . . .
C54 C 0.83907(13) 0.33689(10) -0.18492(9) 0.0291(3) Uani 1 2 d . . .
C55 C 0.86750(13) 0.39340(10) -0.10230(9) 0.0290(3) Uani 1 2 d . . .
C56 C 0.91977(12) 0.36172(9) -0.02035(9) 0.0272(3) Uani 1 2 d . . .
C57 C 0.78278(15) 0.37055(11) -0.27623(10) 0.0367(3) Uani 1 2 d . . .
C58 C 0.87769(17) 0.38760(13) -0.32202(11) 0.0472(4) Uani 1 2 d . . .
C59 C 0.7597(2) 0.47034(14) -0.26527(12) 0.0568(5) Uani 1 2 d . . .
C60 C 0.65368(16) 0.28492(14) -0.33702(11) 0.0478(4) Uani 1 2 d . . .
H2 H 1.55254 0.4048 0.23069 0.0387 Uiso 1 2 calc R . .
H3 H 1.56048 0.53203 0.13852 0.0411 Uiso 1 2 calc R . .
H4 H 1.37401 0.53372 0.02501 0.0393 Uiso 1 2 calc R . .
H5 H 1.17169 0.41044 0.00306 0.0341 Uiso 1 2 calc R . .
H19A H 0.83755 -0.02992 0.17859 0.0394 Uiso 1 2 calc R . .
H19B H 0.78748 0.06169 0.18554 0.0394 Uiso 1 2 calc R . .
H19C H 0.90322 0.05181 0.27078 0.0394 Uiso 1 2 calc R . .
H33 H 0.64632 0.20521 -0.11993 0.0345 Uiso 1 2 calc R . .
H34 H 0.46478 0.22243 -0.22508 0.0367 Uiso 1 2 calc R . .
H36 H 0.34797 0.26187 -0.02394 0.0350 Uiso 1 2 calc R . .
H37 H 0.53111 0.24644 0.08018 0.0333 Uiso 1 2 calc R . .
H39A H 0.23258 0.19245 -0.32485 0.0778 Uiso 1 2 calc R . .
H39B H 0.34111 0.30656 -0.29297 0.0778 Uiso 1 2 calc R . .
H39C H 0.19346 0.29075 -0.31916 0.0778 Uiso 1 2 calc R . .
H40A H 0.22105 0.34095 -0.13275 0.0483 Uiso 1 2 calc R . .
H40B H 0.15906 0.21946 -0.1337 0.0483 Uiso 1 2 calc R . .
H40C H 0.10678 0.26678 -0.22322 0.0483 Uiso 1 2 calc R . .
H42 H 1.0358 -0.06392 0.23746 0.0356 Uiso 1 2 calc R . .
H43 H 1.09588 -0.13665 0.36594 0.0389 Uiso 1 2 calc R . .
H45 H 1.31524 0.14698 0.51712 0.0464 Uiso 1 2 calc R . .
H46 H 1.25395 0.22096 0.38856 0.0415 Uiso 1 2 calc R . .
H48A H 1.07722 -0.084 0.55443 0.0979 Uiso 1 2 calc R . .
H48B H 1.14892 -0.15864 0.60188 0.0979 Uiso 1 2 calc R . .
H48C H 1.07212 -0.17966 0.49391 0.0979 Uiso 1 2 calc R . .
H49A H 1.28927 0.06307 0.63704 0.0754 Uiso 1 2 calc R . .
H49B H 1.41449 0.0624 0.62398 0.0754 Uiso 1 2 calc R . .
H49C H 1.35208 -0.01915 0.67766 0.0754 Uiso 1 2 calc R . .
H50A H 1.34175 -0.15955 0.57537 0.0931 Uiso 1 2 calc R . .
H50B H 1.39997 -0.07802 0.51989 0.0931 Uiso 1 2 calc R . .
H50C H 1.26597 -0.17304 0.46782 0.0931 Uiso 1 2 calc R . .
H52 H 0.93197 0.15154 -0.10143 0.0341 Uiso 1 2 calc R . .
H53 H 0.84429 0.2048 -0.23761 0.0372 Uiso 1 2 calc R . .
H55 H 0.85073 0.45536 -0.10187 0.0348 Uiso 1 2 calc R . .
H56 H 0.93796 0.40214 0.03488 0.0326 Uiso 1 2 calc R . .
H58A H 0.88926 0.32267 -0.33269 0.0567 Uiso 1 2 calc R . .
H58B H 0.9609 0.44072 -0.28249 0.0567 Uiso 1 2 calc R . .
H58C H 0.84348 0.41029 -0.3801 0.0567 Uiso 1 2 calc R . .
H59A H 0.841 0.52552 -0.2258 0.0682 Uiso 1 2 calc R . .
H59B H 0.69682 0.45956 -0.23806 0.0682 Uiso 1 2 calc R . .
H59C H 0.72634 0.49013 -0.3249 0.0682 Uiso 1 2 calc R . .
H60A H 0.66626 0.21944 -0.34255 0.0573 Uiso 1 2 calc R . .
H60B H 0.62131 0.30342 -0.39733 0.0573 Uiso 1 2 calc R . .
H60C H 0.59114 0.27729 -0.30996 0.0573 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)
;
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
C35 N38 C39 121.66(17) yes . . .
C35 N38 C40 120.51(14) yes . . .
C39 N38 C40 117.42(15) yes . . .
C2 C1 C6 120.49(13) yes . . .
C2 C1 C13 131.60(13) yes . . .
C6 C1 C13 107.81(11) yes . . .
C1 C2 C3 118.42(12) yes . . .
C2 C3 C4 121.25(13) yes . . .
C3 C4 C5 120.73(14) yes . . .
C4 C5 C6 118.66(12) yes . . .
C1 C6 C5 120.35(12) yes . . .
C1 C6 C7 108.09(12) yes . . .
C5 C6 C7 131.51(12) yes . . .
C6 C7 C8 129.70(12) yes . . .
C6 C7 C12 109.13(11) yes . . .
C8 C7 C12 121.18(12) yes . . .
C7 C8 C9 117.06(12) yes . . .
C7 C8 C51 123.42(12) yes . . .
C9 C8 C51 119.30(11) yes . . .
C8 C9 C10 122.90(12) yes . . .
C8 C9 C20 115.89(11) yes . . .
C10 C9 C20 121.18(12) yes . . .
C9 C10 C11 119.39(13) yes . . .
C9 C10 C19 119.17(13) yes . . .
C11 C10 C19 121.26(12) yes . . .
C10 C11 C12 117.97(12) yes . . .
C10 C11 C41 118.61(12) yes . . .
C12 C11 C41 123.19(11) yes . . .
C7 C12 C11 121.20(12) yes . . .
C7 C12 C13 106.87(12) yes . . .
C11 C12 C13 131.91(12) yes . . .
C1 C13 C12 106.09(11) yes . . .
C1 C13 C14 123.12(14) yes . . .
C12 C13 C14 129.07(12) yes . . .
C13 C14 C15 121.99(13) yes . . .
C13 C14 C17 126.44(13) yes . . .
C15 C14 C17 110.78(14) yes . . .
N16 C15 C14 177.06(16) yes . . .
N18 C17 C14 170.4(2) yes . . .
C9 C20 C21 116.98(14) yes . . .
C9 C20 C26 118.71(9) yes . . .
C21 C20 C26 124.27(12) yes . . .
C20 C21 C22 118.47(12) yes . . .
C20 C21 C24 128.39(15) yes . . .
C22 C21 C24 113.13(11) yes . . .
N23 C22 C21 178.50(17) yes . . .
N25 C24 C21 172.42(17) yes . . .
C20 C26 C27 119.85(12) yes . . .
C20 C26 C32 121.20(11) yes . . .
C27 C26 C32 118.94(14) yes . . .
C26 C27 C28 127.76(15) yes . . .
C26 C27 C30 121.15(12) yes . . .
C28 C27 C30 111.00(11) yes . . .
N29 C28 C27 172.85(18) yes . . .
N31 C30 C27 173.29(14) yes . . .
C26 C32 C33 122.84(15) yes . . .
C26 C32 C37 119.92(13) yes . . .
C33 C32 C37 117.22(12) yes . . .
C32 C33 C34 121.32(16) yes . . .
C33 C34 C35 121.35(14) yes . . .
N38 C35 C34 121.84(14) yes . . .
N38 C35 C36 120.95(16) yes . . .
C34 C35 C36 117.21(13) yes . . .
C35 C36 C37 120.74(16) yes . . .
C32 C37 C36 122.15(14) yes . . .
C11 C41 C42 120.40(10) yes . . .
C11 C41 C46 121.74(12) yes . . .
C42 C41 C46 117.78(13) yes . . .
C41 C42 C43 120.70(11) yes . . .
C42 C43 C44 122.30(13) yes . . .
C43 C44 C45 116.59(13) yes . . .
C43 C44 C47 119.50(13) yes . . .
C45 C44 C47 123.90(11) yes . . .
C44 C45 C46 121.59(12) yes . . .
C41 C46 C45 121.03(12) yes . . .
C44 C47 C48 109.24(16) yes . . .
C44 C47 C49 113.04(14) yes . . .
C44 C47 C50 108.51(17) yes . . .
C48 C47 C49 107.91(18) yes . . .
C48 C47 C50 109.69(18) yes . . .
C49 C47 C50 108.42(17) yes . . .
C8 C51 C52 118.55(13) yes . . .
C8 C51 C56 123.63(13) yes . . .
C52 C51 C56 117.81(13) yes . . .
C51 C52 C53 121.12(14) yes . . .
C52 C53 C54 121.44(14) yes . . .
C53 C54 C55 117.09(13) yes . . .
C53 C54 C57 119.97(13) yes . . .
C55 C54 C57 122.94(14) yes . . .
C54 C55 C56 121.80(15) yes . . .
C51 C56 C55 120.74(13) yes . . .
C54 C57 C58 108.63(14) yes . . .
C54 C57 C59 112.20(14) yes . . .
C54 C57 C60 109.30(12) yes . . .
C58 C57 C59 108.81(15) yes . . .
C58 C57 C60 109.37(14) yes . . .
C59 C57 C60 108.49(16) yes . . .
C1 C2 H2 120.790 no . . .
C3 C2 H2 120.787 no . . .
C2 C3 H3 119.371 no . . .
C4 C3 H3 119.378 no . . .
C3 C4 H4 119.632 no . . .
C5 C4 H4 119.637 no . . .
C4 C5 H5 120.663 no . . .
C6 C5 H5 120.678 no . . .
C10 C19 H19A 109.468 no . . .
C10 C19 H19B 109.470 no . . .
C10 C19 H19C 109.474 no . . .
H19A C19 H19B 109.475 no . . .
H19A C19 H19C 109.466 no . . .
H19B C19 H19C 109.476 no . . .
C32 C33 H33 119.340 no . . .
C34 C33 H33 119.336 no . . .
C33 C34 H34 119.315 no . . .
C35 C34 H34 119.336 no . . .
C35 C36 H36 119.632 no . . .
C37 C36 H36 119.632 no . . .
C32 C37 H37 118.922 no . . .
C36 C37 H37 118.924 no . . .
N38 C39 H39A 109.465 no . . .
N38 C39 H39B 109.478 no . . .
N38 C39 H39C 109.470 no . . .
H39A C39 H39B 109.473 no . . .
H39A C39 H39C 109.472 no . . .
H39B C39 H39C 109.469 no . . .
N38 C40 H40A 109.473 no . . .
N38 C40 H40B 109.470 no . . .
N38 C40 H40C 109.465 no . . .
H40A C40 H40B 109.478 no . . .
H40A C40 H40C 109.474 no . . .
H40B C40 H40C 109.466 no . . .
C41 C42 H42 119.646 no . . .
C43 C42 H42 119.654 no . . .
C42 C43 H43 118.849 no . . .
C44 C43 H43 118.849 no . . .
C44 C45 H45 119.203 no . . .
C46 C45 H45 119.211 no . . .
C41 C46 H46 119.491 no . . .
C45 C46 H46 119.474 no . . .
C47 C48 H48A 109.469 no . . .
C47 C48 H48B 109.470 no . . .
C47 C48 H48C 109.471 no . . .
H48A C48 H48B 109.471 no . . .
H48A C48 H48C 109.476 no . . .
H48B C48 H48C 109.470 no . . .
C47 C49 H49A 109.470 no . . .
C47 C49 H49B 109.469 no . . .
C47 C49 H49C 109.473 no . . .
H49A C49 H49B 109.461 no . . .
H49A C49 H49C 109.481 no . . .
H49B C49 H49C 109.473 no . . .
C47 C50 H50A 109.472 no . . .
C47 C50 H50B 109.472 no . . .
C47 C50 H50C 109.468 no . . .
H50A C50 H50B 109.473 no . . .
H50A C50 H50C 109.470 no . . .
H50B C50 H50C 109.472 no . . .
C51 C52 H52 119.437 no . . .
C53 C52 H52 119.447 no . . .
C52 C53 H53 119.279 no . . .
C54 C53 H53 119.280 no . . .
C54 C55 H55 119.094 no . . .
C56 C55 H55 119.107 no . . .
C51 C56 H56 119.636 no . . .
C55 C56 H56 119.624 no . . .
C57 C58 H58A 109.471 no . . .
C57 C58 H58B 109.471 no . . .
C57 C58 H58C 109.471 no . . .
H58A C58 H58B 109.471 no . . .
H58A C58 H58C 109.471 no . . .
H58B C58 H58C 109.473 no . . .
C57 C59 H59A 109.472 no . . .
C57 C59 H59B 109.474 no . . .
C57 C59 H59C 109.472 no . . .
H59A C59 H59B 109.469 no . . .
H59A C59 H59C 109.467 no . . .
H59B C59 H59C 109.473 no . . .
C57 C60 H60A 109.469 no . . .
C57 C60 H60B 109.471 no . . .
C57 C60 H60C 109.473 no . . .
H60A C60 H60B 109.465 no . . .
H60A C60 H60C 109.481 no . . .
H60B C60 H60C 109.469 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
N16 C15 1.151(2) yes . .
N18 C17 1.147(2) yes . .
N23 C22 1.141(2) yes . .
N25 C24 1.1476(16) yes . .
N29 C28 1.1476(19) yes . .
N31 C30 1.144(2) yes . .
N38 C35 1.3660(19) yes . .
N38 C39 1.438(2) yes . .
N38 C40 1.453(3) yes . .
C1 C2 1.3940(19) yes . .
C1 C6 1.4057(19) yes . .
C1 C13 1.4831(19) yes . .
C2 C3 1.388(2) yes . .
C3 C4 1.381(2) yes . .
C4 C5 1.396(2) yes . .
C5 C6 1.388(2) yes . .
C6 C7 1.4760(19) yes . .
C7 C8 1.3854(19) yes . .
C7 C12 1.4098(19) yes . .
C8 C9 1.4121(19) yes . .
C8 C51 1.4928(19) yes . .
C9 C10 1.3962(19) yes . .
C9 C20 1.4974(19) yes . .
C10 C11 1.416(2) yes . .
C10 C19 1.513(2) yes . .
C11 C12 1.406(2) yes . .
C11 C41 1.4876(19) yes . .
C12 C13 1.488(2) yes . .
C13 C14 1.362(2) yes . .
C14 C15 1.441(2) yes . .
C14 C17 1.435(2) yes . .
C20 C21 1.3602(16) yes . .
C20 C26 1.477(2) yes . .
C21 C22 1.442(2) yes . .
C21 C24 1.4426(18) yes . .
C26 C27 1.3822(17) yes . .
C26 C32 1.4621(19) yes . .
C27 C28 1.4404(19) yes . .
C27 C30 1.434(2) yes . .
C32 C33 1.404(2) yes . .
C32 C37 1.402(2) yes . .
C33 C34 1.376(2) yes . .
C34 C35 1.414(3) yes . .
C35 C36 1.411(2) yes . .
C36 C37 1.3746(19) yes . .
C41 C42 1.3949(19) yes . .
C41 C46 1.3876(17) yes . .
C42 C43 1.377(2) yes . .
C43 C44 1.3918(17) yes . .
C44 C45 1.395(2) yes . .
C44 C47 1.531(2) yes . .
C45 C46 1.387(2) yes . .
C47 C48 1.531(3) yes . .
C47 C49 1.518(2) yes . .
C47 C50 1.528(4) yes . .
C51 C52 1.395(2) yes . .
C51 C56 1.388(2) yes . .
C52 C53 1.384(2) yes . .
C53 C54 1.394(2) yes . .
C54 C55 1.390(2) yes . .
C54 C57 1.533(2) yes . .
C55 C56 1.3896(19) yes . .
C57 C58 1.536(3) yes . .
C57 C59 1.524(3) yes . .
C57 C60 1.5365(19) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .
C60 H60A 0.980 no . .
C60 H60B 0.980 no . .
C60 H60C 0.980 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
N16 C2 3.328(2) no . .
N16 C13 3.527(3) no . .
N16 C17 3.355(2) no . .
N18 C13 3.597(2) no . .
N18 C15 3.299(2) no . .
N18 C41 3.247(3) no . .
N18 C42 3.090(3) no . .
N18 C43 3.388(3) no . .
N23 C9 3.411(2) no . .
N23 C10 3.536(2) no . .
N23 C20 3.450(2) no . .
N23 C24 3.413(3) no . .
N25 C22 3.359(2) no . .
N25 C32 3.475(2) no . .
N25 C33 3.231(2) no . .
N29 C9 3.310(2) no . .
N29 C10 3.086(2) no . .
N29 C11 3.426(3) no . .
N29 C19 3.384(2) no . .
N29 C30 3.316(2) no . .
N31 C26 3.525(2) no . .
N31 C28 3.332(2) no . .
N31 C37 3.4177(17) no . .
C1 C4 2.768(2) no . .
C1 C15 2.943(2) no . .
C2 C5 2.815(2) no . .
C2 C14 3.187(2) no . .
C2 C15 2.969(2) no . .
C3 C6 2.768(2) no . .
C5 C8 3.281(2) no . .
C5 C51 3.221(2) no . .
C5 C56 3.494(3) no . .
C6 C14 3.585(2) no . .
C6 C51 3.162(2) no . .
C7 C10 2.802(2) no . .
C7 C52 3.3718(19) no . .
C7 C56 3.450(2) no . .
C8 C11 2.8587(19) no . .
C8 C21 3.368(2) no . .
C8 C22 3.5679(19) no . .
C8 C26 3.206(3) no . .
C8 C27 3.445(3) no . .
C8 C28 3.366(3) no . .
C9 C12 2.761(2) no . .
C9 C22 2.7282(17) no . .
C9 C27 2.933(2) no . .
C9 C28 2.803(2) no . .
C9 C52 3.295(2) no . .
C9 C56 3.430(2) no . .
C10 C21 3.2092(19) no . .
C10 C22 3.1438(18) no . .
C10 C26 3.536(2) no . .
C10 C28 3.008(3) no . .
C10 C42 3.106(2) no . .
C10 C46 3.568(2) no . .
C11 C14 3.323(3) no . .
C11 C17 3.343(3) no . .
C12 C17 3.153(2) no . .
C12 C46 3.184(2) no . .
C13 C41 3.224(2) no . .
C13 C46 3.463(2) no . .
C14 C41 3.369(3) no . .
C14 C46 3.475(3) no . .
C17 C41 2.939(3) no . .
C17 C42 3.282(3) no . .
C17 C46 3.236(3) no . .
C19 C20 2.911(2) no . .
C19 C21 3.320(2) no . .
C19 C22 3.354(2) no . .
C19 C28 3.312(2) no . .
C19 C41 2.914(2) no . .
C19 C42 3.030(2) no . .
C20 C28 3.012(2) no . .
C20 C33 3.132(2) no . .
C20 C51 2.804(2) no . .
C20 C52 3.396(2) no . .
C20 C56 3.431(2) no . .
C21 C32 3.039(2) no . .
C21 C33 3.234(2) no . .
C21 C51 3.520(2) no . .
C21 C52 3.590(2) no . .
C24 C26 3.0894(18) no . .
C24 C32 2.948(2) no . .
C24 C33 2.898(2) no . .
C26 C51 3.227(3) no . .
C26 C56 3.227(2) no . .
C27 C37 2.976(2) no . .
C27 C56 3.485(2) no . .
C30 C32 2.8482(18) no . .
C30 C37 2.8970(17) no . .
C32 C35 2.842(2) no . .
C33 C36 2.777(3) no . .
C33 C55 3.462(2) no . .
C33 C56 3.525(2) no . .
C34 C37 2.762(2) no . .
C34 C39 2.872(3) no . .
C36 C40 2.830(2) no . .
C41 C44 2.833(2) no . .
C42 C45 2.7533(19) no . .
C43 C46 2.745(2) no . .
C43 C48 3.009(3) no . .
C43 C50 3.040(3) no . .
C45 C49 2.914(3) no . .
C45 C50 3.568(4) no . .
C51 C54 2.832(2) no . .
C52 C55 2.750(2) no . .
C53 C56 2.758(2) no . .
C53 C58 3.045(2) no . .
C53 C60 3.035(2) no . .
C55 C58 3.585(3) no . .
C55 C59 2.875(2) no . .
N16 N25 3.569(2) no . 2_755
N16 C27 3.288(3) no . 1_655
N16 C28 3.403(3) no . 1_655
N16 C30 3.209(2) no . 1_655
N18 C53 3.370(2) no . 2_755
N23 C6 3.525(2) no . 2_755
N23 C7 3.216(2) no . 2_755
N23 C12 3.148(2) no . 2_755
N23 C13 3.2230(19) no . 2_755
N23 C14 3.4881(19) no . 2_755
N23 C36 3.461(2) no . 2_655
N25 N16 3.569(2) no . 2_755
N25 N25 3.558(2) no . 2_655
N25 C19 3.559(3) no . 2_655
N25 C20 3.358(2) no . 2_655
N25 C21 3.327(2) no . 2_655
N25 C24 3.168(2) no . 2_655
N25 C26 3.227(2) no . 2_655
N25 C32 3.482(2) no . 2_655
N25 C37 3.424(2) no . 2_655
N31 C2 3.421(3) no . 1_455
N31 C3 3.316(3) no . 1_455
N31 C4 3.538(2) no . 2_765
N31 C40 3.525(2) no . 2_665
C2 N31 3.421(3) no . 1_655
C3 N31 3.316(3) no . 1_655
C3 C35 3.590(2) no . 2_765
C4 N31 3.538(2) no . 2_765
C6 N23 3.525(2) no . 2_755
C7 N23 3.216(2) no . 2_755
C12 N23 3.148(2) no . 2_755
C13 N23 3.2230(19) no . 2_755
C14 N23 3.4881(19) no . 2_755
C19 N25 3.559(3) no . 2_655
C20 N25 3.358(2) no . 2_655
C21 N25 3.327(2) no . 2_655
C22 C36 3.577(2) no . 2_655
C24 N25 3.168(2) no . 2_655
C24 C24 3.170(3) no . 2_655
C24 C37 3.509(2) no . 2_655
C26 N25 3.227(2) no . 2_655
C27 N16 3.288(3) no . 1_455
C28 N16 3.403(3) no . 1_455
C30 N16 3.209(2) no . 1_455
C32 N25 3.482(2) no . 2_655
C35 C3 3.590(2) no . 2_765
C36 N23 3.461(2) no . 2_655
C36 C22 3.577(2) no . 2_655
C37 N25 3.424(2) no . 2_655
C37 C24 3.509(2) no . 2_655
C40 N31 3.525(2) no . 2_665
C53 N18 3.370(2) no . 2_755
C55 C56 3.4812(19) no . 2_765
C56 C55 3.4812(19) no . 2_765
C56 C56 3.595(2) no . 2_765
N16 H2 2.6032 no . .
N18 H42 3.3278 no . .
N23 H19A 3.2221 no . .
N23 H52 3.5246 no . .
N25 H33 3.3073 no . .
N29 H19B 3.2684 no . .
N29 H19C 3.2046 no . .
N31 H37 3.1250 no . .
N38 H34 2.6217 no . .
N38 H36 2.6063 no . .
C1 H3 3.2488 no . .
C1 H5 3.2845 no . .
C2 H4 3.2648 no . .
C3 H5 3.2724 no . .
C4 H2 3.2710 no . .
C5 H3 3.2666 no . .
C6 H2 3.2918 no . .
C6 H4 3.2534 no . .
C7 H5 2.8669 no . .
C7 H52 3.3576 no . .
C7 H56 3.4950 no . .
C8 H5 3.1193 no . .
C8 H52 2.6204 no . .
C8 H56 2.7171 no . .
C9 H19A 2.9984 no . .
C9 H19B 2.5710 no . .
C9 H19C 3.2371 no . .
C9 H52 3.2710 no . .
C9 H56 3.5036 no . .
C10 H42 2.9715 no . .
C11 H19A 2.9735 no . .
C11 H19B 3.3067 no . .
C11 H19C 2.6581 no . .
C11 H42 2.6580 no . .
C11 H46 2.6748 no . .
C12 H46 3.0138 no . .
C13 H2 2.8812 no . .
C13 H46 3.1757 no . .
C14 H2 3.0557 no . .
C14 H46 3.3925 no . .
C15 H2 2.4686 no . .
C17 H46 3.5421 no . .
C19 H42 2.8408 no . .
C20 H19A 3.2895 no . .
C20 H19B 2.4802 no . .
C20 H33 2.9121 no . .
C20 H52 3.5201 no . .
C20 H56 3.5796 no . .
C21 H19A 3.3025 no . .
C21 H19B 2.9423 no . .
C21 H33 2.9291 no . .
C21 H52 3.4834 no . .
C22 H19A 3.0048 no . .
C22 H19B 3.3679 no . .
C22 H52 3.2467 no . .
C24 H33 2.8212 no . .
C26 H19B 3.0854 no . .
C26 H33 2.6924 no . .
C26 H37 2.6273 no . .
C26 H56 3.1130 no . .
C27 H19B 3.2684 no . .
C27 H37 2.7578 no . .
C27 H56 2.9894 no . .
C28 H19B 2.9375 no . .
C28 H19C 3.4359 no . .
C28 H56 3.5585 no . .
C30 H37 2.6053 no . .
C30 H56 3.1894 no . .
C32 H34 3.2746 no . .
C32 H36 3.2803 no . .
C33 H37 3.2546 no . .
C33 H60C 3.5163 no . .
C34 H36 3.2755 no . .
C34 H39A 2.9999 no . .
C34 H39B 2.6605 no . .
C34 H60C 3.1295 no . .
C35 H33 3.2849 no . .
C35 H37 3.2724 no . .
C35 H39A 2.8159 no . .
C35 H39B 2.5996 no . .
C35 H39C 3.2252 no . .
C35 H40A 2.7499 no . .
C35 H40B 2.6462 no . .
C35 H40C 3.2415 no . .
C36 H34 3.2735 no . .
C36 H40A 2.8793 no . .
C36 H40B 2.6749 no . .
C37 H33 3.2569 no . .
C39 H34 2.5514 no . .
C39 H40A 3.0049 no . .
C39 H40B 3.1833 no . .
C39 H40C 2.4851 no . .
C40 H36 2.4902 no . .
C40 H39A 3.0351 no . .
C40 H39B 3.1638 no . .
C40 H39C 2.4702 no . .
C41 H19A 3.1917 no . .
C41 H19C 2.5614 no . .
C41 H43 3.2585 no . .
C41 H45 3.2648 no . .
C42 H19A 2.8933 no . .
C42 H19C 2.6933 no . .
C42 H46 3.2443 no . .
C43 H19C 3.5132 no . .
C43 H45 3.2337 no . .
C43 H48A 3.2319 no . .
C43 H48C 2.7213 no . .
C43 H50B 3.3322 no . .
C43 H50C 2.7179 no . .
C44 H42 3.2744 no . .
C44 H46 3.2777 no . .
C44 H48A 2.6678 no . .
C44 H48B 3.3449 no . .
C44 H48C 2.6929 no . .
C44 H49A 2.7292 no . .
C44 H49B 2.7512 no . .
C44 H49C 3.3781 no . .
C44 H50A 3.3347 no . .
C44 H50B 2.6814 no . .
C44 H50C 2.6477 no . .
C45 H43 3.2319 no . .
C45 H48A 3.5579 no . .
C45 H49A 2.8236 no . .
C45 H49B 2.8176 no . .
C45 H50B 3.4711 no . .
C46 H19C 3.3200 no . .
C46 H42 3.2441 no . .
C47 H43 2.6514 no . .
C47 H45 2.7474 no . .
C48 H43 2.8136 no . .
C48 H49A 2.6630 no . .
C48 H49B 3.3203 no . .
C48 H49C 2.6252 no . .
C48 H50A 2.6757 no . .
C48 H50B 3.3484 no . .
C48 H50C 2.6978 no . .
C49 H45 2.5488 no . .
C49 H48A 2.6850 no . .
C49 H48B 2.6102 no . .
C49 H48C 3.3167 no . .
C49 H50A 2.6480 no . .
C49 H50B 2.6619 no . .
C49 H50C 3.3227 no . .
C50 H43 2.8884 no . .
C50 H48A 3.3476 no . .
C50 H48B 2.7087 no . .
C50 H48C 2.6662 no . .
C50 H49A 3.3248 no . .
C50 H49B 2.6433 no . .
C50 H49C 2.6614 no . .
C51 H5 2.6445 no . .
C51 H33 3.1346 no . .
C51 H53 3.2701 no . .
C51 H55 3.2641 no . .
C52 H5 3.1698 no . .
C52 H33 3.1060 no . .
C52 H56 3.2460 no . .
C53 H33 3.0282 no . .
C53 H55 3.2368 no . .
C53 H58A 2.7507 no . .
C53 H58B 3.2906 no . .
C53 H60A 2.6929 no . .
C53 H60C 3.3444 no . .
C54 H33 2.9811 no . .
C54 H52 3.2732 no . .
C54 H56 3.2783 no . .
C54 H58A 2.6814 no . .
C54 H58B 2.6673 no . .
C54 H58C 3.3432 no . .
C54 H59A 2.7184 no . .
C54 H59B 2.7440 no . .
C54 H59C 3.3750 no . .
C54 H60A 2.6504 no . .
C54 H60B 3.3501 no . .
C54 H60C 2.7270 no . .
C55 H5 3.3350 no . .
C55 H33 2.9585 no . .
C55 H53 3.2374 no . .
C55 H58B 3.4844 no . .
C55 H59A 2.7477 no . .
C55 H59B 2.8079 no . .
C55 H60C 3.5650 no . .
C56 H5 2.7486 no . .
C56 H33 3.0396 no . .
C56 H52 3.2439 no . .
C57 H53 2.6717 no . .
C57 H55 2.7241 no . .
C58 H53 2.8953 no . .
C58 H59A 2.6846 no . .
C58 H59B 3.3395 no . .
C58 H59C 2.6541 no . .
C58 H60A 2.7211 no . .
C58 H60B 2.6622 no . .
C58 H60C 3.3543 no . .
C59 H55 2.4913 no . .
C59 H58A 3.3367 no . .
C59 H58B 2.6977 no . .
C59 H58C 2.6472 no . .
C59 H60A 3.3340 no . .
C59 H60B 2.6858 no . .
C59 H60C 2.6484 no . .
C60 H34 3.3127 no . .
C60 H53 2.8550 no . .
C60 H58A 2.6783 no . .
C60 H58B 3.3553 no . .
C60 H58C 2.7039 no . .
C60 H59A 3.3369 no . .
C60 H59B 2.6569 no . .
C60 H59C 2.6708 no . .
H2 H3 2.3401 no . .
H3 H4 2.3171 no . .
H4 H5 2.3507 no . .
H5 H56 3.0078 no . .
H19A H42 2.4326 no . .
H19C H42 2.7835 no . .
H33 H34 2.3071 no . .
H33 H53 3.5542 no . .
H33 H55 3.4545 no . .
H33 H56 3.5697 no . .
H33 H60C 3.1474 no . .
H34 H39A 2.5325 no . .
H34 H39B 2.1931 no . .
H34 H39C 3.5140 no . .
H34 H60A 3.5963 no . .
H34 H60C 2.3629 no . .
H36 H37 2.3037 no . .
H36 H40A 2.4197 no . .
H36 H40B 2.1685 no . .
H36 H40C 3.4573 no . .
H39A H40B 3.5476 no . .
H39A H40C 2.9744 no . .
H39B H40A 3.4849 no . .
H39B H40C 3.2957 no . .
H39B H60C 3.2753 no . .
H39C H40A 2.9333 no . .
H39C H40B 3.2969 no . .
H39C H40C 2.1394 no . .
H42 H43 2.3056 no . .
H43 H48A 3.2097 no . .
H43 H48C 2.2523 no . .
H43 H50B 3.3703 no . .
H43 H50C 2.3201 no . .
H45 H46 2.3184 no . .
H45 H49A 2.3474 no . .
H45 H49B 2.3012 no . .
H45 H49C 3.5174 no . .
H48A H49A 2.5114 no . .
H48A H49B 3.5836 no . .
H48A H49C 2.9537 no . .
H48A H50A 3.5814 no . .
H48A H50C 3.5775 no . .
H48B H49A 2.8987 no . .
H48B H49B 3.5089 no . .
H48B H49C 2.3906 no . .
H48B H50A 2.5150 no . .
H48B H50B 3.5915 no . .
H48B H50C 3.0186 no . .
H48C H49A 3.5721 no . .
H48C H49C 3.5076 no . .
H48C H50A 2.9225 no . .
H48C H50B 3.5703 no . .
H48C H50C 2.4931 no . .
H49A H50A 3.5514 no . .
H49A H50B 3.5532 no . .
H49B H50A 2.9118 no . .
H49B H50B 2.4589 no . .
H49B H50C 3.5450 no . .
H49C H50A 2.4634 no . .
H49C H50B 2.9590 no . .
H49C H50C 3.5520 no . .
H52 H53 2.3154 no . .
H53 H58A 2.3406 no . .
H53 H58B 3.3260 no . .
H53 H60A 2.2604 no . .
H53 H60C 3.3388 no . .
H55 H56 2.3212 no . .
H55 H59A 2.2256 no . .
H55 H59B 2.3034 no . .
H55 H59C 3.4574 no . .
H58A H59A 3.5873 no . .
H58A H59C 3.5401 no . .
H58A H60A 2.5256 no . .
H58A H60B 2.9102 no . .
H58A H60C 3.5884 no . .
H58B H59A 2.5252 no . .
H58B H59B 3.5950 no . .
H58B H59C 2.9675 no . .
H58B H60B 3.5695 no . .
H58C H59A 2.9376 no . .
H58C H59B 3.5425 no . .
H58C H59C 2.4384 no . .
H58C H60A 3.0353 no . .
H58C H60B 2.4900 no . .
H58C H60C 3.5794 no . .
H59A H60B 3.5819 no . .
H59A H60C 3.5470 no . .
H59B H60A 3.5450 no . .
H59B H60B 2.9638 no . .
H59B H60C 2.4467 no . .
H59C H60A 3.5734 no . .
H59C H60B 2.5018 no . .
H59C H60C 2.9289 no . .
N16 H37 2.9178 no . 1_655
N16 H48B 3.3151 no . 2_856
N16 H49C 3.4496 no . 2_856
N16 H50A 2.7540 no . 2_856
N18 H49B 3.1653 no . 2_856
N18 H49C 3.3495 no . 2_856
N18 H50A 3.5153 no . 2_856
N18 H50B 3.4028 no . 2_856
N18 H52 3.3745 no . 2_755
N18 H53 2.8558 no . 2_755
N18 H60A 3.2355 no . 2_755
N23 H36 2.9415 no . 2_655
N23 H40B 3.2418 no . 2_655
N23 H52 3.4984 no . 2_755
N25 H19B 2.6381 no . 2_655
N25 H37 3.1065 no . 2_655
N25 H49C 3.0882 no . 1_454
N29 H48B 3.0427 no . 2_756
N29 H58B 3.4848 no . 2_765
N29 H59A 3.1765 no . 2_765
N31 H2 2.9966 no . 1_455
N31 H3 2.7834 no . 1_455
N31 H4 2.8001 no . 2_765
N31 H5 3.3925 no . 2_765
N31 H40A 2.7345 no . 2_665
N31 H40C 3.5307 no . 2_665
N31 H58B 3.0070 no . 2_765
N38 H3 2.8451 no . 2_765
N38 H19A 3.0526 no . 2_655
C1 H36 3.2501 no . 1_655
C1 H37 3.4743 no . 1_655
C1 H59B 3.3792 no . 2_765
C2 H36 3.3883 no . 1_655
C2 H37 3.1464 no . 1_655
C2 H59B 3.5149 no . 2_765
C3 H4 3.5853 no . 2_865
C3 H36 3.3774 no . 1_655
C3 H39B 3.3771 no . 2_765
C3 H59B 3.4756 no . 2_765
C4 H36 3.2351 no . 1_655
C4 H40A 3.1831 no . 1_655
C4 H55 3.2924 no . 2_765
C4 H59B 3.3446 no . 2_765
C5 H36 3.1145 no . 1_655
C5 H40A 2.9332 no . 1_655
C5 H40B 3.4992 no . 1_655
C5 H55 2.7918 no . 2_765
C5 H59A 3.5721 no . 2_765
C5 H59B 3.2166 no . 2_765
C6 H36 3.1457 no . 1_655
C6 H55 3.4285 no . 2_765
C6 H59A 3.3000 no . 2_765
C6 H59B 3.1945 no . 2_765
C7 H59A 3.3188 no . 2_765
C14 H50A 3.4783 no . 2_856
C15 H37 2.9840 no . 1_655
C15 H50A 2.8383 no . 2_856
C17 H50A 3.2982 no . 2_856
C17 H50B 3.5854 no . 2_856
C19 H48B 3.5515 no . 2_756
C22 H36 3.3470 no . 2_655
C24 H37 3.3311 no . 2_655
C28 H48B 3.5166 no . 2_756
C28 H58B 3.5053 no . 2_765
C28 H59A 3.3256 no . 2_765
C30 H2 3.3888 no . 1_455
C30 H4 3.1623 no . 2_765
C30 H58B 3.2458 no . 2_765
C32 H4 3.3248 no . 2_765
C33 H4 3.4551 no . 2_765
C34 H3 3.5610 no . 2_765
C34 H4 3.4447 no . 2_765
C34 H49A 3.3862 no . 1_454
C35 H3 2.9520 no . 2_765
C35 H4 3.3119 no . 2_765
C35 H19A 3.1286 no . 2_655
C36 H3 3.3877 no . 2_765
C36 H4 3.1649 no . 2_765
C36 H19A 3.4239 no . 2_655
C37 H4 3.1635 no . 2_765
C39 H3 3.2385 no . 2_765
C39 H49A 3.1482 no . 1_454
C40 H3 3.2151 no . 2_765
C40 H5 3.4168 no . 1_455
C40 H19A 3.2887 no . 2_655
C40 H42 3.0185 no . 2_655
C40 H43 3.5196 no . 2_655
C40 H52 3.5130 no . 1_455
C40 H53 3.5782 no . 1_455
C42 H40B 3.4245 no . 2_655
C42 H40C 3.3281 no . 2_655
C42 H52 3.4267 no . 2_755
C42 H53 3.1177 no . 2_755
C43 H40C 3.3128 no . 2_655
C43 H53 3.0569 no . 2_755
C43 H58A 3.5668 no . 2_755
C48 H19C 3.2448 no . 2_756
C49 H34 3.1665 no . 1_656
C49 H39A 3.2353 no . 1_656
C50 H58A 3.5617 no . 2_755
C50 H60A 3.2679 no . 2_755
C52 H40B 3.1362 no . 1_655
C52 H40C 3.4621 no . 1_655
C52 H42 3.3238 no . 2_755
C53 H40B 3.4934 no . 1_655
C53 H40C 3.1533 no . 1_655
C53 H42 3.3762 no . 2_755
C53 H43 3.5523 no . 2_755
C55 H5 3.3815 no . 2_765
C55 H56 2.8713 no . 2_765
C56 H55 2.9953 no . 2_765
C56 H56 3.2179 no . 2_765
C58 H40C 3.5993 no . 1_655
C58 H50C 3.2530 no . 2_755
C60 H49B 3.2943 no . 1_454
C60 H50C 3.1864 no . 2_755
H2 N31 2.9966 no . 1_655
H2 C30 3.3888 no . 1_655
H2 H37 3.1112 no . 1_655
H3 N31 2.7834 no . 1_655
H3 N38 2.8451 no . 2_765
H3 C34 3.5610 no . 2_765
H3 C35 2.9520 no . 2_765
H3 C36 3.3877 no . 2_765
H3 C39 3.2385 no . 2_765
H3 C40 3.2151 no . 2_765
H3 H4 3.2088 no . 2_865
H3 H36 3.5373 no . 2_765
H3 H39B 2.8941 no . 2_765
H3 H39C 3.4128 no . 2_765
H3 H40A 2.6685 no . 2_765
H4 N31 2.8001 no . 2_765
H4 C3 3.5853 no . 2_865
H4 C30 3.1623 no . 2_765
H4 C32 3.3248 no . 2_765
H4 C33 3.4551 no . 2_765
H4 C34 3.4447 no . 2_765
H4 C35 3.3119 no . 2_765
H4 C36 3.1649 no . 2_765
H4 C37 3.1635 no . 2_765
H4 H3 3.2088 no . 2_865
H4 H36 3.5990 no . 2_765
H4 H37 3.5915 no . 2_765
H4 H40A 3.1471 no . 1_655
H4 H55 3.4098 no . 2_765
H5 N31 3.3925 no . 2_765
H5 C40 3.4168 no . 1_655
H5 C55 3.3815 no . 2_765
H5 H36 3.5431 no . 1_655
H5 H40A 2.7043 no . 1_655
H5 H40B 3.3348 no . 1_655
H5 H55 2.5689 no . 2_765
H5 H56 3.2737 no . 2_765
H19A N38 3.0526 no . 2_655
H19A C35 3.1286 no . 2_655
H19A C36 3.4239 no . 2_655
H19A C40 3.2887 no . 2_655
H19A H36 3.4974 no . 2_655
H19A H39A 3.4421 no . 2_655
H19A H40B 2.7356 no . 2_655
H19B N25 2.6381 no . 2_655
H19B H48B 3.3536 no . 2_756
H19B H49C 3.1896 no . 2_756
H19C C48 3.2448 no . 2_756
H19C H39A 3.5318 no . 2_655
H19C H48A 2.7476 no . 2_756
H19C H48B 2.8698 no . 2_756
H19C H49A 3.2125 no . 2_756
H19C H49C 3.3641 no . 2_756
H34 C49 3.1665 no . 1_454
H34 H49A 2.7260 no . 1_454
H34 H49B 2.9934 no . 1_454
H34 H49C 3.2701 no . 1_454
H36 N23 2.9415 no . 2_655
H36 C1 3.2501 no . 1_455
H36 C2 3.3883 no . 1_455
H36 C3 3.3774 no . 1_455
H36 C4 3.2351 no . 1_455
H36 C5 3.1145 no . 1_455
H36 C6 3.1457 no . 1_455
H36 C22 3.3470 no . 2_655
H36 H3 3.5373 no . 2_765
H36 H4 3.5990 no . 2_765
H36 H5 3.5431 no . 1_455
H36 H19A 3.4974 no . 2_655
H37 N16 2.9178 no . 1_455
H37 N25 3.1065 no . 2_655
H37 C1 3.4743 no . 1_455
H37 C2 3.1464 no . 1_455
H37 C15 2.9840 no . 1_455
H37 C24 3.3311 no . 2_655
H37 H2 3.1112 no . 1_455
H37 H4 3.5915 no . 2_765
H39A C49 3.2353 no . 1_454
H39A H19A 3.4421 no . 2_655
H39A H19C 3.5318 no . 2_655
H39A H43 3.5555 no . 2_655
H39A H45 3.1759 no . 1_454
H39A H49A 2.2728 no . 1_454
H39A H49B 3.5603 no . 1_454
H39B C3 3.3771 no . 2_765
H39B H3 2.8941 no . 2_765
H39B H45 3.5865 no . 1_454
H39B H49A 3.3185 no . 1_454
H39C H3 3.4128 no . 2_765
H39C H43 3.2022 no . 2_655
H39C H48C 3.2101 no . 2_655
H40A N31 2.7345 no . 2_665
H40A C4 3.1831 no . 1_455
H40A C5 2.9332 no . 1_455
H40A H3 2.6685 no . 2_765
H40A H4 3.1471 no . 1_455
H40A H5 2.7043 no . 1_455
H40B N23 3.2418 no . 2_655
H40B C5 3.4992 no . 1_455
H40B C42 3.4245 no . 2_655
H40B C52 3.1362 no . 1_455
H40B C53 3.4934 no . 1_455
H40B H5 3.3348 no . 1_455
H40B H19A 2.7356 no . 2_655
H40B H42 2.5448 no . 2_655
H40B H52 2.8253 no . 1_455
H40B H53 3.4569 no . 1_455
H40C N31 3.5307 no . 2_665
H40C C42 3.3281 no . 2_655
H40C C43 3.3128 no . 2_655
H40C C52 3.4621 no . 1_455
H40C C53 3.1533 no . 1_455
H40C C58 3.5993 no . 1_455
H40C H42 2.7196 no . 2_655
H40C H43 2.6776 no . 2_655
H40C H52 3.4365 no . 1_455
H40C H53 2.8979 no . 1_455
H40C H58A 2.9286 no . 1_455
H40C H58B 3.4037 no . 1_455
H42 C40 3.0185 no . 2_655
H42 C52 3.3238 no . 2_755
H42 C53 3.3762 no . 2_755
H42 H40B 2.5448 no . 2_655
H42 H40C 2.7196 no . 2_655
H42 H52 2.6922 no . 2_755
H42 H53 2.7977 no . 2_755
H43 C40 3.5196 no . 2_655
H43 C53 3.5523 no . 2_755
H43 H39A 3.5555 no . 2_655
H43 H39C 3.2022 no . 2_655
H43 H40C 2.6776 no . 2_655
H43 H53 2.6743 no . 2_755
H43 H58A 2.7086 no . 2_755
H43 H60A 3.5582 no . 2_755
H45 H39A 3.1759 no . 1_656
H45 H39B 3.5865 no . 1_656
H45 H60B 3.3023 no . 1_656
H45 H60C 3.3016 no . 1_656
H48A H19C 2.7476 no . 2_756
H48A H48A 3.5646 no . 2_756
H48B N16 3.3151 no . 2_856
H48B N29 3.0427 no . 2_756
H48B C19 3.5515 no . 2_756
H48B C28 3.5166 no . 2_756
H48B H19B 3.3536 no . 2_756
H48B H19C 2.8698 no . 2_756
H48C H39C 3.2101 no . 2_655
H48C H58A 3.4887 no . 2_755
H49A C34 3.3862 no . 1_656
H49A C39 3.1482 no . 1_656
H49A H19C 3.2125 no . 2_756
H49A H34 2.7260 no . 1_656
H49A H39A 2.2728 no . 1_656
H49A H39B 3.3185 no . 1_656
H49B N18 3.1653 no . 2_856
H49B C60 3.2943 no . 1_656
H49B H34 2.9934 no . 1_656
H49B H39A 3.5603 no . 1_656
H49B H60A 2.9214 no . 1_656
H49B H60B 3.5585 no . 1_656
H49B H60C 2.9138 no . 1_656
H49C N16 3.4496 no . 2_856
H49C N18 3.3495 no . 2_856
H49C N25 3.0882 no . 1_656
H49C H19B 3.1896 no . 2_756
H49C H19C 3.3641 no . 2_756
H49C H34 3.2701 no . 1_656
H50A N16 2.7540 no . 2_856
H50A N18 3.5153 no . 2_856
H50A C14 3.4783 no . 2_856
H50A C15 2.8383 no . 2_856
H50A C17 3.2982 no . 2_856
H50B N18 3.4028 no . 2_856
H50B C17 3.5854 no . 2_856
H50B H50B 2.9387 no . 2_856
H50B H60A 3.1036 no . 2_755
H50B H60B 3.5460 no . 2_755
H50C C58 3.2530 no . 2_755
H50C C60 3.1864 no . 2_755
H50C H53 3.4007 no . 2_755
H50C H58A 2.5884 no . 2_755
H50C H58C 3.1778 no . 2_755
H50C H60A 2.5808 no . 2_755
H50C H60B 3.0191 no . 2_755
H52 N18 3.3745 no . 2_755
H52 N23 3.4984 no . 2_755
H52 C40 3.5130 no . 1_655
H52 C42 3.4267 no . 2_755
H52 H40B 2.8253 no . 1_655
H52 H40C 3.4365 no . 1_655
H52 H42 2.6922 no . 2_755
H53 N18 2.8558 no . 2_755
H53 C40 3.5782 no . 1_655
H53 C42 3.1177 no . 2_755
H53 C43 3.0569 no . 2_755
H53 H40B 3.4569 no . 1_655
H53 H40C 2.8979 no . 1_655
H53 H42 2.7977 no . 2_755
H53 H43 2.6743 no . 2_755
H53 H50C 3.4007 no . 2_755
H55 C4 3.2924 no . 2_765
H55 C5 2.7918 no . 2_765
H55 C6 3.4285 no . 2_765
H55 C56 2.9953 no . 2_765
H55 H4 3.4098 no . 2_765
H55 H5 2.5689 no . 2_765
H55 H56 2.4565 no . 2_765
H56 C55 2.8713 no . 2_765
H56 C56 3.2179 no . 2_765
H56 H5 3.2737 no . 2_765
H56 H55 2.4565 no . 2_765
H56 H56 3.0968 no . 2_765
H56 H59A 3.0838 no . 2_765
H58A C43 3.5668 no . 2_755
H58A C50 3.5617 no . 2_755
H58A H40C 2.9286 no . 1_655
H58A H43 2.7086 no . 2_755
H58A H48C 3.4887 no . 2_755
H58A H50C 2.5884 no . 2_755
H58B N29 3.4848 no . 2_765
H58B N31 3.0070 no . 2_765
H58B C28 3.5053 no . 2_765
H58B C30 3.2458 no . 2_765
H58B H40C 3.4037 no . 1_655
H58C H50C 3.1778 no . 2_755
H59A N29 3.1765 no . 2_765
H59A C5 3.5721 no . 2_765
H59A C6 3.3000 no . 2_765
H59A C7 3.3188 no . 2_765
H59A C28 3.3256 no . 2_765
H59A H56 3.0838 no . 2_765
H59B C1 3.3792 no . 2_765
H59B C2 3.5149 no . 2_765
H59B C3 3.4756 no . 2_765
H59B C4 3.3446 no . 2_765
H59B C5 3.2166 no . 2_765
H59B C6 3.1945 no . 2_765
H60A N18 3.2355 no . 2_755
H60A C50 3.2679 no . 2_755
H60A H43 3.5582 no . 2_755
H60A H49B 2.9214 no . 1_454
H60A H50B 3.1036 no . 2_755
H60A H50C 2.5808 no . 2_755
H60B H45 3.3023 no . 1_454
H60B H49B 3.5585 no . 1_454
H60B H50B 3.5460 no . 2_755
H60B H50C 3.0191 no . 2_755
H60C H45 3.3016 no . 1_454
H60C H49B 2.9138 no . 1_454
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
C39 N38 C35 C34 -8.20(19) no . . . .
C39 N38 C35 C36 172.34(13) no . . . .
C40 N38 C35 C34 179.26(10) no . . . .
C40 N38 C35 C36 -0.20(16) no . . . .
C2 C1 C6 C5 3.5(2) no . . . .
C2 C1 C6 C7 -174.09(13) no . . . .
C6 C1 C2 C3 -1.3(2) no . . . .
C2 C1 C13 C12 169.61(16) no . . . .
C2 C1 C13 C14 -24.1(2) no . . . .
C13 C1 C2 C3 174.68(14) no . . . .
C6 C1 C13 C12 -14.02(15) no . . . .
C6 C1 C13 C14 152.23(12) no . . . .
C13 C1 C6 C5 -173.37(12) no . . . .
C13 C1 C6 C7 9.06(16) no . . . .
C1 C2 C3 C4 -1.1(2) no . . . .
C2 C3 C4 C5 1.3(3) no . . . .
C3 C4 C5 C6 0.8(2) no . . . .
C4 C5 C6 C1 -3.2(2) no . . . .
C4 C5 C6 C7 173.71(14) no . . . .
C1 C6 C7 C8 178.91(13) no . . . .
C1 C6 C7 C12 -0.38(16) no . . . .
C5 C6 C7 C8 1.7(3) no . . . .
C5 C6 C7 C12 -177.58(15) no . . . .
C6 C7 C8 C9 -173.73(13) no . . . .
C6 C7 C8 C51 11.8(2) no . . . .
C6 C7 C12 C11 172.80(11) no . . . .
C6 C7 C12 C13 -8.38(15) no . . . .
C8 C7 C12 C11 -6.6(2) no . . . .
C8 C7 C12 C13 172.26(12) no . . . .
C12 C7 C8 C9 5.5(2) no . . . .
C12 C7 C8 C51 -169.00(12) no . . . .
C7 C8 C9 C10 -1.3(2) no . . . .
C7 C8 C9 C20 176.47(11) no . . . .
C7 C8 C51 C52 89.80(14) no . . . .
C7 C8 C51 C56 -91.68(19) no . . . .
C9 C8 C51 C52 -84.57(18) no . . . .
C9 C8 C51 C56 93.95(14) no . . . .
C51 C8 C9 C10 173.38(12) no . . . .
C51 C8 C9 C20 -8.80(19) no . . . .
C8 C9 C10 C11 -1.9(2) no . . . .
C8 C9 C10 C19 173.31(12) no . . . .
C8 C9 C20 C21 105.06(14) no . . . .
C8 C9 C20 C26 -72.58(16) no . . . .
C10 C9 C20 C21 -77.09(17) no . . . .
C10 C9 C20 C26 105.27(14) no . . . .
C20 C9 C10 C11 -179.58(11) no . . . .
C20 C9 C10 C19 -4.39(19) no . . . .
C9 C10 C11 C12 1.0(2) no . . . .
C9 C10 C11 C41 175.70(11) no . . . .
C19 C10 C11 C12 -174.12(12) no . . . .
C19 C10 C11 C41 0.6(2) no . . . .
C10 C11 C12 C7 3.1(2) no . . . .
C10 C11 C12 C13 -175.35(12) no . . . .
C10 C11 C41 C42 57.9(2) no . . . .
C10 C11 C41 C46 -118.78(14) no . . . .
C12 C11 C41 C42 -127.67(14) no . . . .
C12 C11 C41 C46 55.7(2) no . . . .
C41 C11 C12 C7 -171.34(12) no . . . .
C41 C11 C12 C13 10.2(2) no . . . .
C7 C12 C13 C1 13.64(14) no . . . .
C7 C12 C13 C14 -151.50(12) no . . . .
C11 C12 C13 C1 -167.72(14) no . . . .
C11 C12 C13 C14 27.1(2) no . . . .
C1 C13 C14 C15 9.8(2) no . . . .
C1 C13 C14 C17 -159.06(12) no . . . .
C12 C13 C14 C15 172.68(12) no . . . .
C12 C13 C14 C17 3.8(2) no . . . .
C9 C20 C21 C22 2.00(19) no . . . .
C9 C20 C21 C24 -179.44(12) no . . . .
C9 C20 C26 C27 -23.80(19) no . . . .
C9 C20 C26 C32 154.93(11) no . . . .
C21 C20 C26 C27 158.74(13) no . . . .
C21 C20 C26 C32 -22.5(2) no . . . .
C26 C20 C21 C22 179.50(12) no . . . .
C26 C20 C21 C24 -1.9(2) no . . . .
C20 C26 C27 C28 -11.4(2) no . . . .
C20 C26 C27 C30 164.95(12) no . . . .
C20 C26 C32 C33 -44.88(17) no . . . .
C20 C26 C32 C37 136.58(13) no . . . .
C27 C26 C32 C33 133.86(13) no . . . .
C27 C26 C32 C37 -44.67(17) no . . . .
C32 C26 C27 C28 169.84(12) no . . . .
C32 C26 C27 C30 -13.8(2) no . . . .
C26 C32 C33 C34 -177.66(10) no . . . .
C26 C32 C37 C36 178.12(9) no . . . .
C33 C32 C37 C36 -0.50(16) no . . . .
C37 C32 C33 C34 0.92(16) no . . . .
C32 C33 C34 C35 -0.42(18) no . . . .
C33 C34 C35 N38 -179.99(10) no . . . .
C33 C34 C35 C36 -0.51(17) no . . . .
N38 C35 C36 C37 -179.60(9) no . . . .
C34 C35 C36 C37 0.91(16) no . . . .
C35 C36 C37 C32 -0.42(17) no . . . .
C11 C41 C42 C43 -176.55(14) no . . . .
C11 C41 C46 C45 176.80(14) no . . . .
C42 C41 C46 C45 0.1(3) no . . . .
C46 C41 C42 C43 0.2(2) no . . . .
C41 C42 C43 C44 0.1(3) no . . . .
C42 C43 C44 C45 -0.6(3) no . . . .
C42 C43 C44 C47 -179.51(15) no . . . .
C43 C44 C45 C46 0.9(3) no . . . .
C43 C44 C47 C48 -57.1(2) no . . . .
C43 C44 C47 C49 -177.25(16) no . . . .
C43 C44 C47 C50 62.5(2) no . . . .
C45 C44 C47 C48 124.10(18) no . . . .
C45 C44 C47 C49 4.0(3) no . . . .
C45 C44 C47 C50 -116.35(19) no . . . .
C47 C44 C45 C46 179.75(17) no . . . .
C44 C45 C46 C41 -0.7(3) no . . . .
C8 C51 C52 C53 179.31(11) no . . . .
C8 C51 C56 C55 -179.35(11) no . . . .
C52 C51 C56 C55 -0.83(19) no . . . .
C56 C51 C52 C53 0.7(2) no . . . .
C51 C52 C53 C54 0.2(2) no . . . .
C52 C53 C54 C55 -0.9(2) no . . . .
C52 C53 C54 C57 179.19(12) no . . . .
C53 C54 C55 C56 0.8(2) no . . . .
C53 C54 C57 C58 -61.03(15) no . . . .
C53 C54 C57 C59 178.63(12) no . . . .
C53 C54 C57 C60 58.2(2) no . . . .
C55 C54 C57 C58 119.08(15) no . . . .
C55 C54 C57 C59 -1.3(2) no . . . .
C55 C54 C57 C60 -121.65(14) no . . . .
C57 C54 C55 C56 -179.31(12) no . . . .
C54 C55 C56 C51 0.1(2) 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 0.033 0.500 0.500 396 63 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353319
