#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:45:36 +0200 (Mon 06 de Jul de 2020) $
#$Revision: 253979 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/74/7157402.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_7157402
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         'C52 H41 N7'
_chemical_formula_sum            'C52 H41 N7'
_chemical_formula_weight         763.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90.0000
_cell_angle_beta                 100.366(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.349(3)
_cell_length_b                   13.933(3)
_cell_length_c                   19.572(3)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    120
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      25.10
_cell_volume                     4653.8(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      120
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_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  0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31900
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.445
_diffrn_reflns_theta_min         6.082
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0648P)²+3.6967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                7564
_reflns_number_total             8459
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ob02706h2.cif
_cod_data_source_block           tcbd_dcv_H_1_
_cod_depositor_comments
'Adding full bibliography for 7157394--7157405.cif.'
_cod_database_code               7157402
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N16 N 0.17280(17) 0.13964(17) 1.27905(13) 0.0603(6) Uani 1 4 d . . .
N18 N 0.17391(17) 0.00076(17) 1.08822(14) 0.0628(7) Uani 1 4 d . . .
N22 N 0.11591(16) 0.12942(17) 0.81916(14) 0.0665(7) Uani 1 4 d . . .
N24 N 0.16797(17) 0.32463(16) 0.66475(11) 0.0599(7) Uani 1 4 d . . .
N28 N 0.02060(12) 0.46524(18) 0.75201(11) 0.0508(5) Uani 1 4 d . . .
N30 N 0.19126(13) 0.66948(16) 0.71812(12) 0.0522(6) Uani 1 4 d . . .
N37 N 0.54259(11) 0.54904(15) 0.90281(12) 0.0467(5) Uani 1 4 d . . .
C1 C 0.19440(13) 0.34124(16) 1.15546(12) 0.0351(5) Uani 1 4 d . . .
C2 C 0.18907(16) 0.36739(18) 1.22307(13) 0.0454(6) Uani 1 4 d . . .
C3 C 0.16580(17) 0.46005(18) 1.23486(14) 0.0489(6) Uani 1 4 d . . .
C4 C 0.14817(16) 0.52478(18) 1.18173(14) 0.0482(6) Uani 1 4 d . . .
C5 C 0.15453(14) 0.50062(16) 1.11421(13) 0.0380(5) Uani 1 4 d . . .
C6 C 0.17859(12) 0.40871(15) 1.10102(11) 0.0320(4) Uani 1 4 d . . .
C7 C 0.19338(11) 0.36208(14) 1.03676(11) 0.0281(4) Uani 1 4 d . . .
C8 C 0.18559(11) 0.39835(14) 0.96985(11) 0.0274(4) Uani 1 4 d . . .
C9 C 0.20758(11) 0.33651(14) 0.91919(10) 0.0276(4) Uani 1 4 d . . .
C10 C 0.24230(12) 0.24832(14) 0.93829(10) 0.0275(4) Uani 1 4 d . . .
C11 C 0.25076(11) 0.21126(14) 1.00551(10) 0.0266(4) Uani 1 4 d . . .
C12 C 0.21994(12) 0.26726(14) 1.05346(10) 0.0281(4) Uani 1 4 d . . .
C13 C 0.21026(12) 0.24807(15) 1.12565(11) 0.0317(4) Uani 1 4 d . . .
C14 C 0.19934(14) 0.16081(16) 1.15427(12) 0.0367(5) Uani 1 4 d . . .
C15 C 0.18406(16) 0.15108(18) 1.22383(14) 0.0447(6) Uani 1 4 d . . .
C17 C 0.18923(15) 0.07267(18) 1.11628(13) 0.0429(6) Uani 1 4 d . . .
C19 C 0.19669(12) 0.36268(15) 0.84464(11) 0.0291(4) Uani 1 4 d . . .
C20 C 0.16896(13) 0.29677(15) 0.79534(11) 0.0339(5) Uani 1 4 d . . .
C21 C 0.14000(15) 0.20368(17) 0.81008(12) 0.0430(6) Uani 1 4 d . . .
C23 C 0.16801(15) 0.31423(16) 0.72274(12) 0.0423(6) Uani 1 4 d . . .
C25 C 0.22181(12) 0.45847(14) 0.82245(10) 0.0282(4) Uani 1 4 d . . .
C26 C 0.16625(12) 0.51439(15) 0.78190(11) 0.0316(4) Uani 1 4 d . . .
C27 C 0.08519(13) 0.48686(16) 0.76652(12) 0.0368(5) Uani 1 4 d . . .
C29 C 0.18281(13) 0.60122(16) 0.74821(12) 0.0378(5) Uani 1 4 d . . .
C31 C 0.30349(12) 0.48331(14) 0.84357(10) 0.0281(4) Uani 1 4 d . . .
C32 C 0.36092(12) 0.41068(15) 0.85601(11) 0.0316(4) Uani 1 4 d . . .
C33 C 0.43890(13) 0.43203(16) 0.87499(12) 0.0360(5) Uani 1 4 d . . .
C34 C 0.46537(13) 0.52762(16) 0.88399(12) 0.0349(5) Uani 1 4 d . . .
C35 C 0.40762(13) 0.60046(15) 0.87342(11) 0.0327(4) Uani 1 4 d . . .
C36 C 0.33006(12) 0.57867(15) 0.85342(11) 0.0311(4) Uani 1 4 d . . .
C38 C 0.60140(15) 0.4743(2) 0.91593(19) 0.0596(8) Uani 1 4 d . . .
C39 C 0.56968(17) 0.6463(2) 0.9157(2) 0.0709(10) Uani 1 4 d . . .
C40 C 0.29618(12) 0.12148(14) 1.02137(10) 0.0266(4) Uani 1 4 d . . .
C41 C 0.28576(12) 0.04495(15) 0.97520(10) 0.0291(4) Uani 1 4 d . . .
C42 C 0.32942(12) -0.03828(14) 0.98897(10) 0.0291(4) Uani 1 4 d . . .
C43 C 0.38600(11) -0.04786(14) 1.04880(10) 0.0264(4) Uani 1 4 d . . .
C44 C 0.39704(12) 0.03021(14) 1.09410(10) 0.0271(4) Uani 1 4 d . . .
C45 C 0.35325(12) 0.11288(14) 1.08113(10) 0.0266(4) Uani 1 4 d . . .
C46 C 0.43515(12) -0.13901(15) 1.06588(11) 0.0304(4) Uani 1 4 d . . .
C47 C 0.4174(2) -0.2139(2) 1.01037(15) 0.0610(8) Uani 1 4 d . . .
C48 C 0.52352(15) -0.1140(2) 1.07434(16) 0.0524(6) Uani 1 4 d . . .
C49 C 0.41974(18) -0.17999(19) 1.13454(14) 0.0502(6) Uani 1 4 d . . .
C50 C 0.15462(12) 0.49697(14) 0.95197(11) 0.0292(4) Uani 1 4 d . . .
C51 C 0.20423(12) 0.57579(15) 0.96035(12) 0.0329(5) Uani 1 4 d . . .
C52 C 0.17682(13) 0.66700(16) 0.94146(13) 0.0405(5) Uani 1 4 d . . .
C53 C 0.09856(14) 0.68356(17) 0.91365(15) 0.0472(6) Uani 1 4 d . . .
C54 C 0.04850(13) 0.60400(17) 0.90797(14) 0.0441(6) Uani 1 4 d . . .
C55 C 0.07555(12) 0.51307(16) 0.92659(12) 0.0357(5) Uani 1 4 d . . .
C56 C 0.06708(18) 0.78287(19) 0.8887(2) 0.0763(11) Uani 1 4 d . . .
C57 C 0.0277(3) 0.7773(3) 0.8132(3) 0.1022(16) Uani 1 4 d . . .
C58 C 0.0057(2) 0.8123(3) 0.9328(3) 0.115(2) Uani 1 4 d . . .
C59 C 0.1310(2) 0.8587(2) 0.8993(4) 0.128(2) Uani 1 4 d . . .
H2 H 0.2011 0.3228 1.26018 0.0545 Uiso 1 4 calc R . .
H3 H 0.16198 0.47908 1.28075 0.0587 Uiso 1 4 calc R . .
H4 H 0.13126 0.58743 1.19128 0.0578 Uiso 1 4 calc R . .
H5 H 0.14263 0.54619 1.07773 0.0456 Uiso 1 4 calc R . .
H10 H 0.2612 0.21146 0.90394 0.0330 Uiso 1 4 calc R . .
H32 H 0.34514 0.34538 0.85112 0.0380 Uiso 1 4 calc R . .
H33 H 0.476 0.38123 0.88225 0.0432 Uiso 1 4 calc R . .
H35 H 0.42306 0.66566 0.88035 0.0392 Uiso 1 4 calc R . .
H36 H 0.29291 0.62941 0.84593 0.0373 Uiso 1 4 calc R . .
H38A H 0.65369 0.50336 0.92382 0.0715 Uiso 1 4 calc R . .
H38B H 0.59587 0.43127 0.87572 0.0715 Uiso 1 4 calc R . .
H38C H 0.59444 0.43765 0.95713 0.0715 Uiso 1 4 calc R . .
H39A H 0.5484 0.6727 0.95487 0.0851 Uiso 1 4 calc R . .
H39B H 0.55199 0.68536 0.87423 0.0851 Uiso 1 4 calc R . .
H39C H 0.62705 0.6469 0.92685 0.0851 Uiso 1 4 calc R . .
H41 H 0.24816 0.04974 0.93358 0.0349 Uiso 1 4 calc R . .
H42 H 0.32057 -0.08999 0.95688 0.0350 Uiso 1 4 calc R . .
H44 H 0.4358 0.0263 1.13501 0.0326 Uiso 1 4 calc R . .
H45 H 0.36203 0.16459 1.11323 0.0320 Uiso 1 4 calc R . .
H47A H 0.36358 -0.23678 1.00776 0.0732 Uiso 1 4 calc R . .
H47B H 0.45386 -0.26781 1.02146 0.0732 Uiso 1 4 calc R . .
H47C H 0.42333 -0.1862 0.96558 0.0732 Uiso 1 4 calc R . .
H48A H 0.55476 -0.17221 1.08637 0.0629 Uiso 1 4 calc R . .
H48B H 0.53716 -0.06637 1.11136 0.0629 Uiso 1 4 calc R . .
H48C H 0.53444 -0.08774 1.03063 0.0629 Uiso 1 4 calc R . .
H49A H 0.45278 -0.23662 1.14702 0.0602 Uiso 1 4 calc R . .
H49B H 0.36447 -0.19826 1.12959 0.0602 Uiso 1 4 calc R . .
H49C H 0.4321 -0.13137 1.17105 0.0602 Uiso 1 4 calc R . .
H51 H 0.2581 0.56699 0.97944 0.0395 Uiso 1 4 calc R . .
H52 H 0.21237 0.71947 0.94766 0.0486 Uiso 1 4 calc R . .
H54 H -0.0058 0.61302 0.89074 0.0529 Uiso 1 4 calc R . .
H55 H 0.03982 0.4608 0.92205 0.0428 Uiso 1 4 calc R . .
H57A H 0.06601 0.75724 0.78487 0.1226 Uiso 1 4 calc R . .
H57B H 0.0067 0.84052 0.7977 0.1226 Uiso 1 4 calc R . .
H57C H -0.01518 0.73057 0.80816 0.1226 Uiso 1 4 calc R . .
H58A H -0.01633 0.87507 0.9173 0.1385 Uiso 1 4 calc R . .
H58B H 0.03067 0.81618 0.98179 0.1385 Uiso 1 4 calc R . .
H58C H -0.03637 0.76443 0.92737 0.1385 Uiso 1 4 calc R . .
H59A H 0.10844 0.92105 0.88345 0.1534 Uiso 1 4 calc R . .
H59B H 0.17157 0.84142 0.8725 0.1534 Uiso 1 4 calc R . .
H59C H 0.15424 0.86253 0.94868 0.1534 Uiso 1 4 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
C34 N37 C38 121.3(2) yes . . .
C34 N37 C39 121.9(2) yes . . .
C38 N37 C39 116.6(2) yes . . .
C2 C1 C6 120.4(2) yes . . .
C2 C1 C13 131.2(2) yes . . .
C6 C1 C13 108.3(2) yes . . .
C1 C2 C3 118.3(2) yes . . .
C2 C3 C4 121.3(3) yes . . .
C3 C4 C5 121.2(2) yes . . .
C4 C5 C6 118.7(2) yes . . .
C1 C6 C5 120.0(2) yes . . .
C1 C6 C7 108.05(18) yes . . .
C5 C6 C7 132.0(2) yes . . .
C6 C7 C8 129.83(18) yes . . .
C6 C7 C12 108.20(18) yes . . .
C8 C7 C12 121.96(19) yes . . .
C7 C8 C9 116.51(18) yes . . .
C7 C8 C50 121.74(19) yes . . .
C9 C8 C50 121.75(19) yes . . .
C8 C9 C10 120.51(18) yes . . .
C8 C9 C19 122.44(18) yes . . .
C10 C9 C19 117.03(18) yes . . .
C9 C10 C11 123.19(19) yes . . .
C10 C11 C12 115.97(18) yes . . .
C10 C11 C40 118.13(18) yes . . .
C12 C11 C40 125.71(18) yes . . .
C7 C12 C11 120.85(19) yes . . .
C7 C12 C13 107.52(18) yes . . .
C11 C12 C13 131.60(18) yes . . .
C1 C13 C12 106.35(18) yes . . .
C1 C13 C14 125.0(2) yes . . .
C12 C13 C14 127.0(2) yes . . .
C13 C14 C15 122.3(2) yes . . .
C13 C14 C17 124.3(2) yes . . .
C15 C14 C17 112.6(2) yes . . .
N16 C15 C14 177.3(3) yes . . .
N18 C17 C14 172.9(3) yes . . .
C9 C19 C20 119.99(19) yes . . .
C9 C19 C25 120.93(17) yes . . .
C20 C19 C25 118.90(19) yes . . .
C19 C20 C21 124.0(2) yes . . .
C19 C20 C23 121.9(2) yes . . .
C21 C20 C23 114.08(19) yes . . .
N22 C21 C20 177.4(3) yes . . .
N24 C23 C20 177.5(2) yes . . .
C19 C25 C26 117.62(18) yes . . .
C19 C25 C31 116.97(17) yes . . .
C26 C25 C31 125.38(19) yes . . .
C25 C26 C27 121.9(2) yes . . .
C25 C26 C29 124.53(19) yes . . .
C27 C26 C29 113.53(18) yes . . .
N28 C27 C26 177.8(3) yes . . .
N30 C29 C26 175.2(2) yes . . .
C25 C31 C32 120.24(18) yes . . .
C25 C31 C36 123.04(18) yes . . .
C32 C31 C36 116.73(18) yes . . .
C31 C32 C33 121.58(19) yes . . .
C32 C33 C34 121.5(2) yes . . .
N37 C34 C33 121.7(2) yes . . .
N37 C34 C35 121.4(2) yes . . .
C33 C34 C35 117.0(2) yes . . .
C34 C35 C36 121.2(2) yes . . .
C31 C36 C35 122.02(19) yes . . .
C11 C40 C41 120.67(17) yes . . .
C11 C40 C45 121.25(17) yes . . .
C41 C40 C45 118.00(18) yes . . .
C40 C41 C42 120.92(17) yes . . .
C41 C42 C43 121.47(18) yes . . .
C42 C43 C44 117.08(18) yes . . .
C42 C43 C46 122.90(17) yes . . .
C44 C43 C46 120.02(16) yes . . .
C43 C44 C45 121.79(17) yes . . .
C40 C45 C44 120.72(18) yes . . .
C43 C46 C47 112.69(18) yes . . .
C43 C46 C48 109.73(18) yes . . .
C43 C46 C49 108.85(19) yes . . .
C47 C46 C48 107.7(2) yes . . .
C47 C46 C49 109.4(2) yes . . .
C48 C46 C49 108.4(2) yes . . .
C8 C50 C51 120.75(18) yes . . .
C8 C50 C55 121.48(18) yes . . .
C51 C50 C55 117.77(19) yes . . .
C50 C51 C52 121.31(19) yes . . .
C51 C52 C53 121.5(2) yes . . .
C52 C53 C54 116.6(2) yes . . .
C52 C53 C56 122.8(2) yes . . .
C54 C53 C56 120.6(2) yes . . .
C53 C54 C55 122.0(2) yes . . .
C50 C55 C54 120.7(2) yes . . .
C53 C56 C57 109.7(3) yes . . .
C53 C56 C58 107.7(3) yes . . .
C53 C56 C59 112.0(3) yes . . .
C57 C56 C58 108.9(3) yes . . .
C57 C56 C59 111.1(4) yes . . .
C58 C56 C59 107.4(3) yes . . .
C1 C2 H2 120.847 no . . .
C3 C2 H2 120.862 no . . .
C2 C3 H3 119.329 no . . .
C4 C3 H3 119.351 no . . .
C3 C4 H4 119.378 no . . .
C5 C4 H4 119.384 no . . .
C4 C5 H5 120.665 no . . .
C6 C5 H5 120.646 no . . .
C9 C10 H10 118.404 no . . .
C11 C10 H10 118.406 no . . .
C31 C32 H32 119.210 no . . .
C33 C32 H32 119.210 no . . .
C32 C33 H33 119.231 no . . .
C34 C33 H33 119.247 no . . .
C34 C35 H35 119.407 no . . .
C36 C35 H35 119.428 no . . .
C31 C36 H36 118.992 no . . .
C35 C36 H36 118.991 no . . .
N37 C38 H38A 109.473 no . . .
N37 C38 H38B 109.474 no . . .
N37 C38 H38C 109.471 no . . .
H38A C38 H38B 109.473 no . . .
H38A C38 H38C 109.465 no . . .
H38B C38 H38C 109.472 no . . .
N37 C39 H39A 109.466 no . . .
N37 C39 H39B 109.474 no . . .
N37 C39 H39C 109.474 no . . .
H39A C39 H39B 109.466 no . . .
H39A C39 H39C 109.469 no . . .
H39B C39 H39C 109.478 no . . .
C40 C41 H41 119.545 no . . .
C42 C41 H41 119.532 no . . .
C41 C42 H42 119.259 no . . .
C43 C42 H42 119.269 no . . .
C43 C44 H44 119.112 no . . .
C45 C44 H44 119.102 no . . .
C40 C45 H45 119.636 no . . .
C44 C45 H45 119.643 no . . .
C46 C47 H47A 109.470 no . . .
C46 C47 H47B 109.470 no . . .
C46 C47 H47C 109.468 no . . .
H47A C47 H47B 109.474 no . . .
H47A C47 H47C 109.468 no . . .
H47B C47 H47C 109.478 no . . .
C46 C48 H48A 109.464 no . . .
C46 C48 H48B 109.476 no . . .
C46 C48 H48C 109.463 no . . .
H48A C48 H48B 109.473 no . . .
H48A C48 H48C 109.482 no . . .
H48B C48 H48C 109.469 no . . .
C46 C49 H49A 109.461 no . . .
C46 C49 H49B 109.465 no . . .
C46 C49 H49C 109.461 no . . .
H49A C49 H49B 109.485 no . . .
H49A C49 H49C 109.474 no . . .
H49B C49 H49C 109.482 no . . .
C50 C51 H51 119.345 no . . .
C52 C51 H51 119.349 no . . .
C51 C52 H52 119.249 no . . .
C53 C52 H52 119.265 no . . .
C53 C54 H54 118.992 no . . .
C55 C54 H54 118.981 no . . .
C50 C55 H55 119.659 no . . .
C54 C55 H55 119.662 no . . .
C56 C57 H57A 109.476 no . . .
C56 C57 H57B 109.475 no . . .
C56 C57 H57C 109.478 no . . .
H57A C57 H57B 109.469 no . . .
H57A C57 H57C 109.465 no . . .
H57B C57 H57C 109.464 no . . .
C56 C58 H58A 109.476 no . . .
C56 C58 H58B 109.474 no . . .
C56 C58 H58C 109.465 no . . .
H58A C58 H58B 109.474 no . . .
H58A C58 H58C 109.466 no . . .
H58B C58 H58C 109.472 no . . .
C56 C59 H59A 109.472 no . . .
C56 C59 H59B 109.472 no . . .
C56 C59 H59C 109.469 no . . .
H59A C59 H59B 109.477 no . . .
H59A C59 H59C 109.465 no . . .
H59B C59 H59C 109.473 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 1.144(4) yes . .
N18 C17 1.150(3) yes . .
N22 C21 1.142(3) yes . .
N24 C23 1.144(3) yes . .
N28 C27 1.146(3) yes . .
N30 C29 1.142(3) yes . .
N37 C34 1.357(3) yes . .
N37 C38 1.448(3) yes . .
N37 C39 1.441(4) yes . .
C1 C2 1.392(4) yes . .
C1 C6 1.410(3) yes . .
C1 C13 1.469(3) yes . .
C2 C3 1.384(4) yes . .
C3 C4 1.369(4) yes . .
C4 C5 1.387(4) yes . .
C5 C6 1.385(3) yes . .
C6 C7 1.478(3) yes . .
C7 C8 1.387(3) yes . .
C7 C12 1.418(3) yes . .
C8 C9 1.417(3) yes . .
C8 C50 1.494(3) yes . .
C9 C10 1.390(3) yes . .
C9 C19 1.483(3) yes . .
C10 C11 1.396(3) yes . .
C11 C12 1.399(3) yes . .
C11 C40 1.481(3) yes . .
C12 C13 1.477(3) yes . .
C13 C14 1.366(3) yes . .
C14 C15 1.439(4) yes . .
C14 C17 1.430(3) yes . .
C19 C20 1.356(3) yes . .
C19 C25 1.493(3) yes . .
C20 C21 1.439(3) yes . .
C20 C23 1.439(3) yes . .
C25 C26 1.375(3) yes . .
C25 C31 1.445(3) yes . .
C26 C27 1.436(3) yes . .
C26 C29 1.431(3) yes . .
C31 C32 1.410(3) yes . .
C31 C36 1.408(3) yes . .
C32 C33 1.370(3) yes . .
C33 C34 1.409(3) yes . .
C34 C35 1.415(3) yes . .
C35 C36 1.366(3) yes . .
C40 C41 1.388(3) yes . .
C40 C45 1.395(3) yes . .
C41 C42 1.385(3) yes . .
C42 C43 1.392(3) yes . .
C43 C44 1.395(3) yes . .
C43 C46 1.533(3) yes . .
C44 C45 1.378(3) yes . .
C46 C47 1.498(4) yes . .
C46 C48 1.552(3) yes . .
C46 C49 1.527(4) yes . .
C50 C51 1.387(3) yes . .
C50 C55 1.391(3) yes . .
C51 C52 1.384(3) yes . .
C52 C53 1.388(3) yes . .
C53 C54 1.400(3) yes . .
C53 C56 1.535(4) yes . .
C54 C55 1.377(3) yes . .
C56 C57 1.514(6) yes . .
C56 C58 1.543(7) yes . .
C56 C59 1.519(5) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C10 H10 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 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 . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 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 . .
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 3.385(4) no . .
N16 C13 3.524(3) no . .
N16 C17 3.380(4) no . .
N18 C13 3.555(3) no . .
N18 C15 3.361(4) no . .
N18 C40 3.169(4) no . .
N18 C41 3.253(4) no . .
N18 C45 3.507(4) no . .
N22 C10 3.339(3) no . .
N22 C19 3.539(3) no . .
N22 C23 3.409(4) no . .
N24 C19 3.506(3) no . .
N24 C21 3.415(3) no . .
N24 C25 3.583(3) no . .
N24 C26 3.503(3) no . .
N24 C27 3.488(3) no . .
N28 C19 3.559(3) no . .
N28 C20 3.474(3) no . .
N28 C23 3.438(3) no . .
N28 C25 3.516(3) no . .
N28 C29 3.404(3) no . .
N28 C54 3.572(3) no . .
N28 C55 3.443(3) no . .
N30 C25 3.564(3) no . .
N30 C27 3.374(3) no . .
N30 C36 3.481(3) no . .
C1 C4 2.756(3) no . .
C1 C15 2.988(3) no . .
C2 C5 2.808(3) no . .
C2 C14 3.196(3) no . .
C2 C15 3.015(4) no . .
C3 C6 2.763(4) no . .
C5 C8 3.294(3) no . .
C5 C50 3.176(3) no . .
C5 C51 3.441(4) no . .
C6 C50 3.124(3) no . .
C7 C10 2.745(3) no . .
C7 C51 3.353(3) no . .
C7 C55 3.416(3) no . .
C8 C11 2.877(3) no . .
C8 C25 3.174(3) no . .
C9 C12 2.771(3) no . .
C9 C21 2.908(3) no . .
C9 C31 3.167(3) no . .
C9 C32 3.295(3) no . .
C9 C51 3.433(3) no . .
C9 C55 3.382(3) no . .
C10 C20 2.936(3) no . .
C10 C21 2.869(3) no . .
C10 C41 2.987(3) no . .
C11 C14 3.271(3) no . .
C11 C17 3.225(3) no . .
C12 C17 3.063(3) no . .
C12 C45 3.133(3) no . .
C13 C40 3.255(3) no . .
C13 C45 3.352(3) no . .
C14 C40 3.385(3) no . .
C14 C45 3.317(3) no . .
C17 C40 2.932(4) no . .
C17 C41 3.499(4) no . .
C17 C45 3.097(4) no . .
C19 C27 2.830(3) no . .
C19 C32 2.896(3) no . .
C19 C50 3.000(3) no . .
C19 C55 3.549(3) no . .
C20 C26 3.043(3) no . .
C20 C27 3.025(3) no . .
C20 C31 3.507(3) no . .
C23 C25 2.840(3) no . .
C23 C26 3.022(3) no . .
C23 C27 3.005(3) no . .
C25 C50 3.023(3) no . .
C25 C51 3.216(3) no . .
C26 C36 3.067(3) no . .
C26 C50 3.379(3) no . .
C26 C51 3.541(3) no . .
C26 C55 3.478(3) no . .
C27 C54 3.372(4) no . .
C27 C55 3.188(3) no . .
C29 C31 3.026(3) no . .
C29 C36 2.995(3) no . .
C31 C34 2.845(3) no . .
C31 C51 3.357(3) no . .
C32 C35 2.769(3) no . .
C33 C36 2.762(3) no . .
C33 C38 2.850(3) no . .
C35 C39 2.857(4) no . .
C36 C51 3.285(3) no . .
C40 C43 2.825(3) no . .
C41 C44 2.751(3) no . .
C42 C45 2.755(3) no . .
C42 C47 2.875(4) no . .
C42 C49 3.587(3) no . .
C44 C48 3.051(4) no . .
C44 C49 3.041(3) no . .
C50 C53 2.829(3) no . .
C51 C54 2.740(3) no . .
C52 C55 2.755(3) no . .
C52 C58 3.573(5) no . .
C52 C59 2.865(4) no . .
C54 C57 3.027(5) no . .
C54 C58 3.057(5) no . .
N16 C4 3.455(4) no . 2_547
N16 C38 3.525(5) no . 4_455
N16 C49 3.568(4) no . 2_557
N22 N30 3.594(4) no . 2_546
N24 C35 3.418(3) no . 2_546
N24 C36 3.446(3) no . 2_546
N24 C42 3.571(3) no . 2_556
N24 C47 3.522(4) no . 2_556
N28 C3 3.451(4) no . 3_567
N28 C4 3.412(4) no . 3_567
N28 C44 3.430(3) no . 4_454
N30 N22 3.594(4) no . 2_556
N30 C20 3.054(3) no . 2_556
N30 C21 3.112(4) no . 2_556
N30 C23 3.217(3) no . 2_556
C3 N28 3.451(4) no . 3_567
C4 N16 3.455(4) no . 2_557
C4 N28 3.412(4) no . 3_567
C20 N30 3.054(3) no . 2_546
C21 N30 3.112(4) no . 2_546
C23 N30 3.217(3) no . 2_546
C35 N24 3.418(3) no . 2_556
C36 N24 3.446(3) no . 2_556
C38 N16 3.525(5) no . 4_554
C42 N24 3.571(3) no . 2_546
C44 N28 3.430(3) no . 4_555
C47 N24 3.522(4) no . 2_546
C49 N16 3.568(4) no . 2_547
N16 H2 2.6373 no . .
N18 H41 3.5621 no . .
N22 H10 2.9847 no . .
N22 H41 3.1085 no . .
N28 H54 3.5028 no . .
N28 H55 3.2850 no . .
N30 H36 2.8446 no . .
N30 H57A 2.9909 no . .
N37 H33 2.6069 no . .
N37 H35 2.6088 no . .
C1 H3 3.2426 no . .
C1 H5 3.2839 no . .
C2 H4 3.2508 no . .
C3 H5 3.2581 no . .
C4 H2 3.2578 no . .
C5 H3 3.2526 no . .
C5 H51 3.5703 no . .
C6 H2 3.2941 no . .
C6 H4 3.2431 no . .
C7 H5 2.8727 no . .
C7 H51 3.3352 no . .
C7 H55 3.4464 no . .
C8 H5 3.1342 no . .
C8 H10 3.2824 no . .
C8 H51 2.6559 no . .
C8 H55 2.6789 no . .
C9 H32 2.9377 no . .
C9 H51 3.4784 no . .
C9 H55 3.3958 no . .
C10 H32 3.0030 no . .
C10 H41 2.7708 no . .
C11 H41 2.6506 no . .
C11 H45 2.6701 no . .
C12 H10 3.2303 no . .
C12 H45 2.9076 no . .
C13 H2 2.8623 no . .
C13 H45 2.9284 no . .
C14 H2 3.0609 no . .
C14 H45 3.0709 no . .
C15 H2 2.4985 no . .
C17 H45 3.2704 no . .
C19 H10 2.5635 no . .
C19 H32 2.5670 no . .
C20 H10 2.6958 no . .
C20 H32 3.1292 no . .
C21 H10 2.5333 no . .
C21 H41 3.5117 no . .
C25 H32 2.6351 no . .
C25 H36 2.6835 no . .
C25 H51 3.3804 no . .
C26 H36 2.8243 no . .
C27 H54 3.5880 no . .
C27 H55 3.2985 no . .
C29 H36 2.4791 no . .
C29 H57A 3.1416 no . .
C31 H33 3.2769 no . .
C31 H35 3.2771 no . .
C31 H51 3.1312 no . .
C32 H10 3.4874 no . .
C32 H36 3.2611 no . .
C33 H35 3.2700 no . .
C33 H38B 2.7208 no . .
C33 H38C 2.8829 no . .
C34 H32 3.2755 no . .
C34 H36 3.2736 no . .
C34 H38A 3.2372 no . .
C34 H38B 2.6620 no . .
C34 H38C 2.7352 no . .
C34 H39A 2.7141 no . .
C34 H39B 2.6886 no . .
C34 H39C 3.2383 no . .
C35 H33 3.2701 no . .
C35 H39A 2.8493 no . .
C35 H39B 2.7674 no . .
C36 H32 3.2619 no . .
C36 H51 2.9625 no . .
C36 H52 3.5742 no . .
C38 H33 2.5165 no . .
C38 H39A 3.0530 no . .
C38 H39B 3.1301 no . .
C38 H39C 2.4481 no . .
C39 H35 2.5276 no . .
C39 H38A 2.4559 no . .
C39 H38B 3.1499 no . .
C39 H38C 3.0275 no . .
C40 H10 2.5924 no . .
C40 H42 3.2628 no . .
C40 H44 3.2610 no . .
C41 H10 2.7010 no . .
C41 H45 3.2468 no . .
C42 H44 3.2384 no . .
C42 H47A 2.8385 no . .
C42 H47C 2.7166 no . .
C42 H48C 3.5704 no . .
C42 H49B 3.5086 no . .
C43 H41 3.2730 no . .
C43 H45 3.2732 no . .
C43 H47A 2.7591 no . .
C43 H47B 3.3602 no . .
C43 H47C 2.6772 no . .
C43 H48A 3.3675 no . .
C43 H48B 2.6995 no . .
C43 H48C 2.7197 no . .
C43 H49A 3.3396 no . .
C43 H49B 2.6914 no . .
C43 H49C 2.6514 no . .
C44 H42 3.2397 no . .
C44 H48B 2.7457 no . .
C44 H48C 3.3154 no . .
C44 H49B 3.3281 no . .
C44 H49C 2.7160 no . .
C45 H41 3.2470 no . .
C46 H42 2.7282 no . .
C46 H44 2.6703 no . .
C47 H42 2.5040 no . .
C47 H48A 2.6363 no . .
C47 H48B 3.3121 no . .
C47 H48C 2.6605 no . .
C47 H49A 2.6531 no . .
C47 H49B 2.6663 no . .
C47 H49C 3.3151 no . .
C48 H44 2.8634 no . .
C48 H47A 3.3198 no . .
C48 H47B 2.5831 no . .
C48 H47C 2.6893 no . .
C48 H49A 2.6600 no . .
C48 H49B 3.3518 no . .
C48 H49C 2.6902 no . .
C49 H44 2.8876 no . .
C49 H47A 2.6196 no . .
C49 H47B 2.6865 no . .
C49 H47C 3.3198 no . .
C49 H48A 2.6800 no . .
C49 H48B 2.6822 no . .
C49 H48C 3.3473 no . .
C50 H5 2.5993 no . .
C50 H52 3.2637 no . .
C50 H54 3.2552 no . .
C51 H5 2.7338 no . .
C51 H36 3.0299 no . .
C51 H55 3.2396 no . .
C52 H5 3.2966 no . .
C52 H36 3.0301 no . .
C52 H54 3.2338 no . .
C52 H57A 3.5425 no . .
C52 H58B 3.4774 no . .
C52 H59B 2.7734 no . .
C52 H59C 2.7596 no . .
C53 H51 3.2672 no . .
C53 H55 3.2801 no . .
C53 H57A 2.6858 no . .
C53 H57B 3.3423 no . .
C53 H57C 2.6682 no . .
C53 H58A 3.3390 no . .
C53 H58B 2.6731 no . .
C53 H58C 2.6548 no . .
C53 H59A 3.3711 no . .
C53 H59B 2.7309 no . .
C53 H59C 2.7171 no . .
C54 H5 3.5217 no . .
C54 H52 3.2372 no . .
C54 H57A 3.2740 no . .
C54 H57C 2.7148 no . .
C54 H58B 3.3292 no . .
C54 H58C 2.7404 no . .
C55 H5 3.0131 no . .
C55 H51 3.2382 no . .
C56 H52 2.7239 no . .
C56 H54 2.6869 no . .
C57 H54 2.8631 no . .
C57 H58A 2.6738 no . .
C57 H58B 3.3350 no . .
C57 H58C 2.6746 no . .
C57 H59A 2.6779 no . .
C57 H59B 2.7081 no . .
C57 H59C 3.3417 no . .
C58 H54 2.8931 no . .
C58 H57A 3.3407 no . .
C58 H57B 2.6767 no . .
C58 H57C 2.6576 no . .
C58 H59A 2.6509 no . .
C58 H59B 3.3265 no . .
C58 H59C 2.6348 no . .
C59 H52 2.4843 no . .
C59 H57A 2.7154 no . .
C59 H57B 2.6689 no . .
C59 H57C 3.3422 no . .
C59 H58A 2.6523 no . .
C59 H58B 2.6460 no . .
C59 H58C 3.3217 no . .
H2 H3 2.3372 no . .
H3 H4 2.3008 no . .
H4 H5 2.3379 no . .
H5 H51 3.0306 no . .
H5 H55 3.4533 no . .
H10 H32 2.6857 no . .
H10 H41 2.3478 no . .
H32 H33 2.2972 no . .
H33 H38A 3.4869 no . .
H33 H38B 2.2188 no . .
H33 H38C 2.4299 no . .
H35 H36 2.2935 no . .
H35 H39A 2.3925 no . .
H35 H39B 2.2780 no . .
H35 H39C 3.5017 no . .
H36 H51 2.9184 no . .
H36 H52 2.9142 no . .
H38A H39A 3.1100 no . .
H38A H39B 3.1415 no . .
H38A H39C 2.0559 no . .
H38B H39C 3.1821 no . .
H38C H39A 3.3694 no . .
H38C H39C 3.0483 no . .
H41 H42 2.3174 no . .
H42 H47A 2.3375 no . .
H42 H47B 3.4686 no . .
H42 H47C 2.2125 no . .
H44 H45 2.3100 no . .
H44 H48B 2.2949 no . .
H44 H48C 3.2992 no . .
H44 H49B 3.3593 no . .
H44 H49C 2.3117 no . .
H47A H48A 3.5130 no . .
H47A H48C 3.5808 no . .
H47A H49A 2.8820 no . .
H47A H49B 2.4414 no . .
H47A H49C 3.5237 no . .
H47B H48A 2.3774 no . .
H47B H48B 3.4852 no . .
H47B H48C 2.8620 no . .
H47B H49A 2.4990 no . .
H47B H49B 3.0007 no . .
H47B H49C 3.5674 no . .
H47C H48A 2.9810 no . .
H47C H48B 3.5778 no . .
H47C H48C 2.5170 no . .
H47C H49A 3.5654 no . .
H47C H49B 3.5433 no . .
H48A H49A 2.4699 no . .
H48A H49B 3.5709 no . .
H48A H49C 2.9780 no . .
H48B H49A 2.9368 no . .
H48B H49B 3.5868 no . .
H48B H49C 2.5047 no . .
H48C H49A 3.5582 no . .
H48C H49C 3.5821 no . .
H51 H52 2.3135 no . .
H52 H58B 3.5995 no . .
H52 H59A 3.4501 no . .
H52 H59B 2.2754 no . .
H52 H59C 2.2356 no . .
H54 H55 2.3077 no . .
H54 H57A 3.2882 no . .
H54 H57C 2.2862 no . .
H54 H58B 3.3440 no . .
H54 H58C 2.3200 no . .
H57A H58A 3.5758 no . .
H57A H58C 3.5674 no . .
H57A H59A 2.9938 no . .
H57A H59B 2.5575 no . .
H57B H58A 2.4915 no . .
H57B H58B 3.5680 no . .
H57B H58C 2.9674 no . .
H57B H59A 2.4749 no . .
H57B H59B 2.9695 no . .
H57B H59C 3.5575 no . .
H57C H58A 2.9380 no . .
H57C H58B 3.5540 no . .
H57C H58C 2.4719 no . .
H57C H59A 3.5605 no . .
H58A H59A 2.4599 no . .
H58A H59B 3.5559 no . .
H58A H59C 2.9173 no . .
H58B H59A 2.9316 no . .
H58B H59B 3.5435 no . .
H58B H59C 2.4358 no . .
H58C H59A 3.5482 no . .
H58C H59C 3.5329 no . .
N16 H4 3.4222 no . 2_547
N16 H38A 3.5279 no . 4_455
N16 H38B 2.6918 no . 4_455
N16 H49A 3.3087 no . 2_557
N16 H49B 3.0220 no . 2_557
N16 H57B 3.2167 no . 3_567
N16 H57C 3.4615 no . 3_567
N18 H3 3.4852 no . 2_547
N18 H58A 3.2206 no . 3_567
N18 H59C 3.3090 no . 1_545
N22 H59A 3.1761 no . 1_545
N24 H35 2.7708 no . 2_546
N24 H36 2.8202 no . 2_546
N24 H42 2.7004 no . 2_556
N24 H47A 3.4302 no . 2_556
N24 H47C 2.7540 no . 2_556
N24 H52 3.5973 no . 2_546
N24 H59B 3.0110 no . 2_546
N28 H3 3.2118 no . 3_567
N28 H4 3.1247 no . 3_567
N28 H44 2.4919 no . 4_454
N28 H48B 3.1513 no . 4_454
N28 H49C 3.0579 no . 4_454
N30 H10 2.7274 no . 2_556
N30 H32 2.8167 no . 2_556
N30 H48A 3.1719 no . 4_454
N30 H48B 3.4010 no . 4_454
C1 H54 3.2962 no . 3_567
C1 H57C 3.4601 no . 3_567
C1 H58C 3.2731 no . 3_567
C2 H49B 3.3135 no . 2_557
C2 H49C 3.2065 no . 2_557
C2 H54 3.5492 no . 3_567
C2 H57C 3.2671 no . 3_567
C3 H44 3.4729 no . 2_557
C3 H49B 3.5610 no . 2_557
C3 H49C 3.0040 no . 2_557
C3 H54 3.5113 no . 3_567
C4 H54 3.2462 no . 3_567
C4 H55 3.5241 no . 3_567
C5 H38A 3.5382 no . 3_667
C5 H54 3.0140 no . 3_567
C5 H55 3.3616 no . 3_567
C6 H38A 3.2731 no . 3_667
C6 H39C 3.5958 no . 3_667
C6 H54 3.0460 no . 3_567
C6 H58C 3.4239 no . 3_567
C7 H38A 3.2269 no . 3_667
C7 H39C 3.0708 no . 3_667
C7 H58C 3.4217 no . 3_567
C8 H38A 3.4486 no . 3_667
C8 H39C 3.5617 no . 3_667
C10 H39C 3.4760 no . 3_667
C11 H39C 3.0236 no . 3_667
C12 H39C 2.8736 no . 3_667
C12 H58C 3.3028 no . 3_567
C13 H39C 3.4939 no . 3_667
C13 H58C 3.0136 no . 3_567
C14 H3 3.5660 no . 2_547
C14 H58A 3.2699 no . 3_567
C14 H58C 3.1633 no . 3_567
C15 H4 3.4492 no . 2_547
C15 H57B 3.2622 no . 3_567
C15 H57C 3.3219 no . 3_567
C17 H3 3.2486 no . 2_547
C17 H58A 3.0415 no . 3_567
C17 H58C 3.4784 no . 3_567
C23 H35 3.1153 no . 2_546
C23 H36 3.0373 no . 2_546
C27 H44 3.3129 no . 4_454
C27 H48B 3.1989 no . 4_454
C27 H49C 3.5796 no . 4_454
C29 H48B 3.3703 no . 4_454
C33 H47B 3.3834 no . 3_657
C33 H49A 3.3795 no . 3_657
C34 H38C 3.4845 no . 3_667
C35 H38C 3.3652 no . 3_667
C35 H47B 3.4016 no . 1_565
C35 H47C 3.4621 no . 1_565
C38 H47B 3.3347 no . 3_657
C38 H49A 3.5987 no . 3_657
C38 H51 2.9444 no . 3_667
C39 H45 2.9850 no . 3_667
C39 H47B 3.3541 no . 1_565
C40 H39C 3.5679 no . 3_667
C40 H48C 3.3118 no . 3_657
C41 H48C 3.1980 no . 3_657
C41 H59C 3.3926 no . 1_545
C42 H48C 3.0224 no . 3_657
C42 H59C 3.3024 no . 1_545
C43 H48C 2.9434 no . 3_657
C44 H3 2.9083 no . 2_547
C44 H48C 3.0099 no . 3_657
C45 H3 3.3332 no . 2_547
C45 H39A 3.5729 no . 3_667
C45 H39B 3.2942 no . 3_667
C45 H39C 3.3709 no . 3_667
C45 H48C 3.1996 no . 3_657
C47 H33 3.4452 no . 3_657
C47 H35 3.0641 no . 1_545
C47 H38C 3.1954 no . 3_657
C47 H39A 3.1184 no . 1_545
C48 H48C 3.5202 no . 3_657
C49 H2 3.1933 no . 2_547
C49 H3 3.2430 no . 2_547
C49 H33 3.3846 no . 3_657
C49 H38B 3.5145 no . 3_657
C49 H57C 3.4551 no . 4_555
C51 H38A 3.2281 no . 3_667
C51 H38C 3.5796 no . 3_667
C52 H47A 3.5308 no . 1_565
C57 H49A 3.3268 no . 4_454
C59 H41 3.3432 no . 1_565
C59 H42 3.3563 no . 1_565
H2 C49 3.1933 no . 2_557
H2 H49A 3.5856 no . 2_557
H2 H49B 2.6302 no . 2_557
H2 H49C 2.9460 no . 2_557
H2 H57C 3.3457 no . 3_567
H3 N18 3.4852 no . 2_557
H3 N28 3.2118 no . 3_567
H3 C14 3.5660 no . 2_557
H3 C17 3.2486 no . 2_557
H3 C44 2.9083 no . 2_557
H3 C45 3.3332 no . 2_557
H3 C49 3.2430 no . 2_557
H3 H44 2.6524 no . 2_557
H3 H45 3.3869 no . 2_557
H3 H49B 3.1121 no . 2_557
H3 H49C 2.5449 no . 2_557
H4 N16 3.4222 no . 2_557
H4 N28 3.1247 no . 3_567
H4 C15 3.4492 no . 2_557
H4 H55 3.4368 no . 3_567
H5 H54 3.3858 no . 3_567
H5 H55 3.1676 no . 3_567
H10 N30 2.7274 no . 2_546
H10 H48A 3.2112 no . 3_657
H32 N30 2.8167 no . 2_546
H32 H48A 3.0935 no . 3_657
H32 H57A 3.5277 no . 2_546
H33 C47 3.4452 no . 3_657
H33 C49 3.3846 no . 3_657
H33 H39A 3.3752 no . 3_667
H33 H47B 2.5893 no . 3_657
H33 H48A 3.0432 no . 3_657
H33 H49A 2.4838 no . 3_657
H35 N24 2.7708 no . 2_556
H35 C23 3.1153 no . 2_556
H35 C47 3.0641 no . 1_565
H35 H38C 3.5538 no . 3_667
H35 H47A 3.1713 no . 1_565
H35 H47B 2.8708 no . 1_565
H35 H47C 2.6533 no . 1_565
H36 N24 2.8202 no . 2_556
H36 C23 3.0373 no . 2_556
H38A N16 3.5279 no . 4_554
H38A C5 3.5382 no . 3_667
H38A C6 3.2731 no . 3_667
H38A C7 3.2269 no . 3_667
H38A C8 3.4486 no . 3_667
H38A C51 3.2281 no . 3_667
H38A H51 2.4176 no . 3_667
H38B N16 2.6918 no . 4_554
H38B C49 3.5145 no . 3_657
H38B H47A 3.5301 no . 3_657
H38B H47B 3.2567 no . 3_657
H38B H49A 2.8514 no . 3_657
H38B H49B 3.3241 no . 3_657
H38B H51 3.4454 no . 3_667
H38C C34 3.4845 no . 3_667
H38C C35 3.3652 no . 3_667
H38C C47 3.1954 no . 3_657
H38C C51 3.5796 no . 3_667
H38C H35 3.5538 no . 3_667
H38C H47A 2.9420 no . 3_657
H38C H47B 2.5698 no . 3_657
H38C H49A 3.4743 no . 3_657
H38C H51 2.6358 no . 3_667
H39A C45 3.5729 no . 3_667
H39A C47 3.1184 no . 1_565
H39A H33 3.3752 no . 3_667
H39A H45 3.1743 no . 3_667
H39A H47B 2.4177 no . 1_565
H39A H47C 2.9632 no . 1_565
H39A H48A 3.3471 no . 1_565
H39B C45 3.2942 no . 3_667
H39B H45 2.5543 no . 3_667
H39B H47C 3.5802 no . 1_565
H39C C6 3.5958 no . 3_667
H39C C7 3.0708 no . 3_667
H39C C8 3.5617 no . 3_667
H39C C10 3.4760 no . 3_667
H39C C11 3.0236 no . 3_667
H39C C12 2.8736 no . 3_667
H39C C13 3.4939 no . 3_667
H39C C40 3.5679 no . 3_667
H39C C45 3.3709 no . 3_667
H39C H45 2.7574 no . 3_667
H41 C59 3.3432 no . 1_545
H41 H59A 3.0327 no . 1_545
H41 H59B 3.3238 no . 1_545
H41 H59C 3.1176 no . 1_545
H42 N24 2.7004 no . 2_546
H42 C59 3.3563 no . 1_545
H42 H48C 3.5068 no . 3_657
H42 H52 3.2376 no . 1_545
H42 H59B 2.9642 no . 1_545
H42 H59C 2.9366 no . 1_545
H44 N28 2.4919 no . 4_555
H44 C3 3.4729 no . 2_547
H44 C27 3.3129 no . 4_555
H44 H3 2.6524 no . 2_547
H44 H48C 3.4802 no . 3_657
H45 C39 2.9850 no . 3_667
H45 H3 3.3869 no . 2_547
H45 H39A 3.1743 no . 3_667
H45 H39B 2.5543 no . 3_667
H45 H39C 2.7574 no . 3_667
H47A N24 3.4302 no . 2_546
H47A C52 3.5308 no . 1_545
H47A H35 3.1713 no . 1_545
H47A H38B 3.5301 no . 3_657
H47A H38C 2.9420 no . 3_657
H47A H51 3.2812 no . 1_545
H47A H52 2.7435 no . 1_545
H47B C33 3.3834 no . 3_657
H47B C35 3.4016 no . 1_545
H47B C38 3.3347 no . 3_657
H47B C39 3.3541 no . 1_545
H47B H33 2.5893 no . 3_657
H47B H35 2.8708 no . 1_545
H47B H38B 3.2567 no . 3_657
H47B H38C 2.5698 no . 3_657
H47B H39A 2.4177 no . 1_545
H47C N24 2.7540 no . 2_546
H47C C35 3.4621 no . 1_545
H47C H35 2.6533 no . 1_545
H47C H39A 2.9632 no . 1_545
H47C H39B 3.5802 no . 1_545
H48A N30 3.1719 no . 4_555
H48A H10 3.2112 no . 3_657
H48A H32 3.0935 no . 3_657
H48A H33 3.0432 no . 3_657
H48A H39A 3.3471 no . 1_545
H48B N28 3.1513 no . 4_555
H48B N30 3.4010 no . 4_555
H48B C27 3.1989 no . 4_555
H48B C29 3.3703 no . 4_555
H48B H48C 3.5545 no . 3_657
H48C C40 3.3118 no . 3_657
H48C C41 3.1980 no . 3_657
H48C C42 3.0224 no . 3_657
H48C C43 2.9434 no . 3_657
H48C C44 3.0099 no . 3_657
H48C C45 3.1996 no . 3_657
H48C C48 3.5202 no . 3_657
H48C H42 3.5068 no . 3_657
H48C H44 3.4802 no . 3_657
H48C H48B 3.5545 no . 3_657
H48C H48C 2.8858 no . 3_657
H49A N16 3.3087 no . 2_547
H49A C33 3.3795 no . 3_657
H49A C38 3.5987 no . 3_657
H49A C57 3.3268 no . 4_555
H49A H2 3.5856 no . 2_547
H49A H33 2.4838 no . 3_657
H49A H38B 2.8514 no . 3_657
H49A H38C 3.4743 no . 3_657
H49A H57A 3.0518 no . 4_555
H49A H57B 3.2673 no . 4_555
H49A H57C 3.1035 no . 4_555
H49B N16 3.0220 no . 2_547
H49B C2 3.3135 no . 2_547
H49B C3 3.5610 no . 2_547
H49B H2 2.6302 no . 2_547
H49B H3 3.1121 no . 2_547
H49B H38B 3.3241 no . 3_657
H49C N28 3.0579 no . 4_555
H49C C2 3.2065 no . 2_547
H49C C3 3.0040 no . 2_547
H49C C27 3.5796 no . 4_555
H49C H2 2.9460 no . 2_547
H49C H3 2.5449 no . 2_547
H49C H57A 3.4019 no . 4_555
H49C H57C 3.0108 no . 4_555
H51 C38 2.9444 no . 3_667
H51 H38A 2.4176 no . 3_667
H51 H38B 3.4454 no . 3_667
H51 H38C 2.6358 no . 3_667
H51 H47A 3.2812 no . 1_565
H52 N24 3.5973 no . 2_556
H52 H42 3.2376 no . 1_565
H52 H47A 2.7435 no . 1_565
H54 C1 3.2962 no . 3_567
H54 C2 3.5492 no . 3_567
H54 C3 3.5113 no . 3_567
H54 C4 3.2462 no . 3_567
H54 C5 3.0140 no . 3_567
H54 C6 3.0460 no . 3_567
H54 H5 3.3858 no . 3_567
H55 C4 3.5241 no . 3_567
H55 C5 3.3616 no . 3_567
H55 H4 3.4368 no . 3_567
H55 H5 3.1676 no . 3_567
H57A H32 3.5277 no . 2_556
H57A H49A 3.0518 no . 4_454
H57A H49C 3.4019 no . 4_454
H57B N16 3.2167 no . 3_567
H57B C15 3.2622 no . 3_567
H57B H49A 3.2673 no . 4_454
H57C N16 3.4615 no . 3_567
H57C C1 3.4601 no . 3_567
H57C C2 3.2671 no . 3_567
H57C C15 3.3219 no . 3_567
H57C C49 3.4551 no . 4_454
H57C H2 3.3457 no . 3_567
H57C H49A 3.1035 no . 4_454
H57C H49C 3.0108 no . 4_454
H58A N18 3.2206 no . 3_567
H58A C14 3.2699 no . 3_567
H58A C17 3.0415 no . 3_567
H58C C1 3.2731 no . 3_567
H58C C6 3.4239 no . 3_567
H58C C7 3.4217 no . 3_567
H58C C12 3.3028 no . 3_567
H58C C13 3.0136 no . 3_567
H58C C14 3.1633 no . 3_567
H58C C17 3.4784 no . 3_567
H59A N22 3.1761 no . 1_565
H59A H41 3.0327 no . 1_565
H59B N24 3.0110 no . 2_556
H59B H41 3.3238 no . 1_565
H59B H42 2.9642 no . 1_565
H59C N18 3.3090 no . 1_565
H59C C41 3.3926 no . 1_565
H59C C42 3.3024 no . 1_565
H59C H41 3.1176 no . 1_565
H59C H42 2.9366 no . 1_565
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
C38 N37 C34 C33 -1.3(4) no . . . .
C38 N37 C34 C35 177.9(2) no . . . .
C39 N37 C34 C33 -176.6(3) no . . . .
C39 N37 C34 C35 2.5(4) no . . . .
C2 C1 C6 C5 -2.6(3) no . . . .
C2 C1 C6 C7 176.79(19) no . . . .
C6 C1 C2 C3 1.8(3) no . . . .
C2 C1 C13 C12 -172.0(2) no . . . .
C2 C1 C13 C14 21.8(4) no . . . .
C13 C1 C2 C3 -173.9(2) no . . . .
C6 C1 C13 C12 11.9(2) no . . . .
C6 C1 C13 C14 -154.27(18) no . . . .
C13 C1 C6 C5 174.00(16) no . . . .
C13 C1 C6 C7 -6.6(2) no . . . .
C1 C2 C3 C4 0.2(4) no . . . .
C2 C3 C4 C5 -1.4(4) no . . . .
C3 C4 C5 C6 0.6(4) no . . . .
C4 C5 C6 C1 1.4(3) no . . . .
C4 C5 C6 C7 -177.8(2) no . . . .
C1 C6 C7 C8 179.38(17) no . . . .
C1 C6 C7 C12 -1.4(2) no . . . .
C5 C6 C7 C8 -1.3(4) no . . . .
C5 C6 C7 C12 177.9(2) no . . . .
C6 C7 C8 C9 177.47(17) no . . . .
C6 C7 C8 C50 -3.3(3) no . . . .
C6 C7 C12 C11 -169.40(15) no . . . .
C6 C7 C12 C13 8.8(2) no . . . .
C8 C7 C12 C11 9.9(3) no . . . .
C8 C7 C12 C13 -171.93(16) no . . . .
C12 C7 C8 C9 -1.6(3) no . . . .
C12 C7 C8 C50 177.57(16) no . . . .
C7 C8 C9 C10 -6.2(3) no . . . .
C7 C8 C9 C19 175.17(15) no . . . .
C7 C8 C50 C51 86.5(2) no . . . .
C7 C8 C50 C55 -93.4(2) no . . . .
C9 C8 C50 C51 -94.4(2) no . . . .
C9 C8 C50 C55 85.7(3) no . . . .
C50 C8 C9 C10 174.59(15) no . . . .
C50 C8 C9 C19 -4.0(3) no . . . .
C8 C9 C10 C11 6.3(3) no . . . .
C8 C9 C19 C20 -137.16(19) no . . . .
C8 C9 C19 C25 47.8(3) no . . . .
C10 C9 C19 C20 44.2(3) no . . . .
C10 C9 C19 C25 -130.89(19) no . . . .
C19 C9 C10 C11 -174.98(16) no . . . .
C9 C10 C11 C12 1.7(3) no . . . .
C9 C10 C11 C40 -173.62(16) no . . . .
C10 C11 C12 C7 -9.6(3) no . . . .
C10 C11 C12 C13 172.70(17) no . . . .
C10 C11 C40 C41 -43.6(3) no . . . .
C10 C11 C40 C45 133.15(19) no . . . .
C12 C11 C40 C41 141.53(19) no . . . .
C12 C11 C40 C45 -41.7(3) no . . . .
C40 C11 C12 C7 165.36(16) no . . . .
C40 C11 C12 C13 -12.3(3) no . . . .
C7 C12 C13 C1 -12.7(2) no . . . .
C7 C12 C13 C14 153.11(17) no . . . .
C11 C12 C13 C1 165.25(19) no . . . .
C11 C12 C13 C14 -29.0(3) no . . . .
C1 C13 C14 C15 -11.4(3) no . . . .
C1 C13 C14 C17 158.06(19) no . . . .
C12 C13 C14 C15 -174.73(18) no . . . .
C12 C13 C14 C17 -5.2(4) no . . . .
C9 C19 C20 C21 7.5(3) no . . . .
C9 C19 C20 C23 -170.92(17) no . . . .
C9 C19 C25 C26 -123.64(19) no . . . .
C9 C19 C25 C31 58.4(3) no . . . .
C20 C19 C25 C26 61.3(3) no . . . .
C20 C19 C25 C31 -116.7(2) no . . . .
C25 C19 C20 C21 -177.31(17) no . . . .
C25 C19 C20 C23 4.2(3) no . . . .
C19 C25 C26 C27 5.9(3) no . . . .
C19 C25 C26 C29 -170.65(17) no . . . .
C19 C25 C31 C32 27.0(3) no . . . .
C19 C25 C31 C36 -152.39(17) no . . . .
C26 C25 C31 C32 -150.78(19) no . . . .
C26 C25 C31 C36 29.8(3) no . . . .
C31 C25 C26 C27 -176.35(18) no . . . .
C31 C25 C26 C29 7.1(3) no . . . .
C25 C31 C32 C33 178.93(17) no . . . .
C25 C31 C36 C35 179.99(17) no . . . .
C32 C31 C36 C35 0.6(3) no . . . .
C36 C31 C32 C33 -1.6(3) no . . . .
C31 C32 C33 C34 0.9(3) no . . . .
C32 C33 C34 N37 180.0(2) no . . . .
C32 C33 C34 C35 0.8(3) no . . . .
N37 C34 C35 C36 179.0(2) no . . . .
C33 C34 C35 C36 -1.9(3) no . . . .
C34 C35 C36 C31 1.2(3) no . . . .
C11 C40 C41 C42 178.42(17) no . . . .
C11 C40 C45 C44 -177.70(17) no . . . .
C41 C40 C45 C44 -0.9(3) no . . . .
C45 C40 C41 C42 1.6(3) no . . . .
C40 C41 C42 C43 -1.0(3) no . . . .
C41 C42 C43 C44 -0.3(3) no . . . .
C41 C42 C43 C46 179.73(18) no . . . .
C42 C43 C44 C45 1.0(3) no . . . .
C42 C43 C46 C47 2.0(3) no . . . .
C42 C43 C46 C48 122.0(2) no . . . .
C42 C43 C46 C49 -119.5(2) no . . . .
C44 C43 C46 C47 -177.97(17) no . . . .
C44 C43 C46 C48 -58.0(2) no . . . .
C44 C43 C46 C49 60.5(2) no . . . .
C46 C43 C44 C45 -179.03(17) no . . . .
C43 C44 C45 C40 -0.4(3) no . . . .
C8 C50 C51 C52 177.46(18) no . . . .
C8 C50 C55 C54 -177.60(18) no . . . .
C51 C50 C55 C54 2.5(3) no . . . .
C55 C50 C51 C52 -2.6(3) no . . . .
C50 C51 C52 C53 0.3(4) no . . . .
C51 C52 C53 C54 2.1(4) no . . . .
C51 C52 C53 C56 -176.7(2) no . . . .
C52 C53 C54 C55 -2.3(4) no . . . .
C52 C53 C56 C57 122.9(3) no . . . .
C52 C53 C56 C58 -118.8(3) no . . . .
C52 C53 C56 C59 -0.9(5) no . . . .
C54 C53 C56 C57 -55.9(4) no . . . .
C54 C53 C56 C58 62.4(3) no . . . .
C54 C53 C56 C59 -179.7(3) no . . . .
C56 C53 C54 C55 176.6(3) no . . . .
C53 C54 C55 C50 -0.0(4) 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 0.000 0.000 0.000 436 110 ' '
2 0.500 0.500 0.500 436 110 ' '
