#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:45:36 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/73/7157397.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_7157397
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         'C45 H44 Cl3 N O'
_chemical_formula_sum            'C45 H44 Cl3 N O'
_chemical_formula_weight         721.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 108.547(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.038(9)
_cell_length_b                   21.523(8)
_cell_length_c                   11.237(5)
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    113
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      30.60
_cell_volume                     3907(3)
_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    'SHELXD2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.969
_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  0.1701
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39859
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         69.054
_diffrn_reflns_theta_min         6.085
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2265
_reflns_number_gt                4434
_reflns_number_total             7054
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ob02706h2.cif
_cod_data_source_block           kiji_CC_Me_01_
_cod_depositor_comments
'Adding full bibliography for 7157394--7157405.cif.'
_cod_database_code               7157397
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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
Cl48 Cl 0.61364(14) 0.60724(12) 0.4292(2) 0.1055(9) Uani 0.715(4) 4 d . . .
Cl49 Cl 0.52254(11) 0.5725(2) 0.1807(2) 0.1439(19) Uani 0.715(4) 4 d . . .
Cl50 Cl 0.66604(13) 0.50202(10) 0.3225(3) 0.0834(7) Uani 0.715(4) 4 d . . .
Cl51 Cl 0.5695(4) 0.6329(3) 0.2913(7) 0.126(3) Uani 0.285(4) 4 d . . .
Cl52 Cl 0.5397(3) 0.5236(2) 0.1457(5) 0.0775(15) Uani 0.285(4) 4 d . . .
Cl53 Cl 0.6597(7) 0.5324(5) 0.3927(11) 0.199(6) Uani 0.285(4) 4 d . . .
O1 O 0.78019(16) 0.85764(11) 0.7849(3) 0.0591(7) Uani 1 4 d . . .
N2 N 1.30322(17) 0.53609(13) 0.3451(3) 0.0431(7) Uani 1 4 d . . .
C3 C 0.83715(19) 0.85898(14) 0.7402(3) 0.0376(7) Uani 1 4 d . . .
C4 C 0.87354(17) 0.80550(13) 0.6901(3) 0.0295(6) Uani 1 4 d . . .
C5 C 0.85034(17) 0.74304(13) 0.6793(3) 0.0291(6) Uani 1 4 d . . .
C6 C 0.89626(17) 0.70112(13) 0.6306(3) 0.0289(6) Uani 1 4 d . . .
C7 C 0.96359(17) 0.72384(13) 0.5971(3) 0.0279(6) Uani 1 4 d . . .
C8 C 0.98533(17) 0.78793(13) 0.6041(3) 0.0271(6) Uani 1 4 d . . .
C9 C 0.93830(17) 0.82876(13) 0.6503(3) 0.0273(6) Uani 1 4 d . . .
C10 C 0.94240(18) 0.89761(13) 0.6660(3) 0.0305(7) Uani 1 4 d . . .
C11 C 0.98888(19) 0.94343(14) 0.6333(3) 0.0337(7) Uani 1 4 d . . .
C12 C 0.9766(2) 1.00571(14) 0.6606(3) 0.0395(8) Uani 1 4 d . . .
C13 C 0.9214(2) 1.02241(15) 0.7236(4) 0.0452(8) Uani 1 4 d . . .
C14 C 0.8735(2) 0.97645(15) 0.7549(3) 0.0441(8) Uani 1 4 d . . .
C15 C 0.88341(19) 0.91482(14) 0.7243(3) 0.0361(7) Uani 1 4 d . . .
C16 C 0.8748(2) 0.63281(14) 0.6168(3) 0.0380(7) Uani 1 4 d . . .
C17 C 1.01549(18) 0.68145(13) 0.5562(3) 0.0297(6) Uani 1 4 d . . .
C18 C 1.06522(18) 0.65118(13) 0.5253(3) 0.0300(6) Uani 1 4 d . . .
C19 C 1.12640(18) 0.61987(13) 0.4858(3) 0.0303(7) Uani 1 4 d . . .
C20 C 1.11263(19) 0.56135(14) 0.4286(3) 0.0340(7) Uani 1 4 d . . .
C21 C 1.1710(2) 0.53372(14) 0.3835(3) 0.0364(7) Uani 1 4 d . . .
C22 C 1.24696(19) 0.56290(14) 0.3952(3) 0.0338(7) Uani 1 4 d . . .
C23 C 1.26245(19) 0.62063(14) 0.4570(3) 0.0341(7) Uani 1 4 d . . .
C24 C 1.20330(18) 0.64878(14) 0.4997(3) 0.0316(7) Uani 1 4 d . . .
C25 C 1.3873(2) 0.55922(18) 0.3792(4) 0.0531(9) Uani 1 4 d . . .
C26 C 1.2830(2) 0.47856(17) 0.2749(4) 0.0523(9) Uani 1 4 d . . .
C27 C 0.77723(18) 0.72078(14) 0.7147(3) 0.0330(7) Uani 1 4 d . . .
C28 C 0.6991(2) 0.7277(3) 0.6331(4) 0.104(2) Uani 1 4 d . . .
C29 C 0.6303(3) 0.7088(3) 0.6638(5) 0.106(2) Uani 1 4 d . . .
C30 C 0.6355(2) 0.68288(16) 0.7749(3) 0.0425(8) Uani 1 4 d . . .
C31 C 0.7138(2) 0.67644(18) 0.8568(3) 0.0479(9) Uani 1 4 d . . .
C32 C 0.7838(2) 0.69558(18) 0.8276(3) 0.0479(9) Uani 1 4 d . . .
C33 C 0.5564(2) 0.66421(18) 0.8055(4) 0.0522(9) Uani 1 4 d . . .
C34 C 0.5114(3) 0.7250(2) 0.8216(5) 0.0697(12) Uani 1 4 d . . .
C35 C 0.4996(3) 0.6271(3) 0.6967(5) 0.0766(14) Uani 1 4 d . . .
C36 C 0.5745(3) 0.6269(3) 0.9222(5) 0.0810(15) Uani 1 4 d . . .
C37 C 1.05733(17) 0.80812(12) 0.5650(3) 0.0266(6) Uani 1 4 d . . .
C38 C 1.05641(18) 0.80284(13) 0.4424(3) 0.0286(6) Uani 1 4 d . . .
C39 C 1.12585(18) 0.81717(13) 0.4078(3) 0.0296(6) Uani 1 4 d . . .
C40 C 1.19901(17) 0.83778(13) 0.4961(3) 0.0293(6) Uani 1 4 d . . .
C41 C 1.19870(18) 0.84381(14) 0.6181(3) 0.0338(7) Uani 1 4 d . . .
C42 C 1.12956(18) 0.82926(14) 0.6533(3) 0.0329(7) Uani 1 4 d . . .
C43 C 1.27745(19) 0.85287(15) 0.4619(3) 0.0371(7) Uani 1 4 d . . .
C44 C 1.3476(2) 0.80925(18) 0.5384(3) 0.0489(9) Uani 1 4 d . . .
C45 C 1.2657(2) 0.8439(2) 0.3240(3) 0.0512(9) Uani 1 4 d . . .
C46 C 1.3025(2) 0.92095(17) 0.4972(4) 0.0476(9) Uani 1 4 d . . .
C47 C 0.6191(3) 0.5742(2) 0.2810(5) 0.0759(14) Uani 1 4 d . . .
H11 H 1.02839 0.93293 0.59303 0.0404 Uiso 1 4 calc R . .
H12 H 1.00687 1.03734 0.63543 0.0474 Uiso 1 4 calc R . .
H13 H 0.9163 1.06458 0.74504 0.0543 Uiso 1 4 calc R . .
H14 H 0.8347 0.98702 0.79651 0.0529 Uiso 1 4 calc R . .
H16A H 0.91927 0.60985 0.59859 0.0456 Uiso 1 4 calc R . .
H16B H 0.82291 0.627 0.5479 0.0456 Uiso 1 4 calc R . .
H16C H 0.86812 0.61728 0.69505 0.0456 Uiso 1 4 calc R . .
H20 H 1.06228 0.54016 0.42051 0.0408 Uiso 1 4 calc R . .
H21 H 1.15949 0.49426 0.34393 0.0437 Uiso 1 4 calc R . .
H23 H 1.31419 0.64061 0.46961 0.0409 Uiso 1 4 calc R . .
H24 H 1.21466 0.6883 0.53907 0.0379 Uiso 1 4 calc R . .
H25A H 1.4195 0.53333 0.33991 0.0637 Uiso 1 4 calc R . .
H25B H 1.41251 0.55776 0.47068 0.0637 Uiso 1 4 calc R . .
H25C H 1.38684 0.6022 0.35024 0.0637 Uiso 1 4 calc R . .
H26A H 1.2288 0.48254 0.21032 0.0628 Uiso 1 4 calc R . .
H26B H 1.28129 0.44455 0.33204 0.0628 Uiso 1 4 calc R . .
H26C H 1.32519 0.46969 0.23498 0.0628 Uiso 1 4 calc R . .
H28 H 0.69172 0.74579 0.55319 0.1252 Uiso 1 4 calc R . .
H29 H 0.57713 0.71451 0.60377 0.1277 Uiso 1 4 calc R . .
H31 H 0.72098 0.65827 0.93663 0.0575 Uiso 1 4 calc R . .
H32 H 0.83696 0.69081 0.88815 0.0574 Uiso 1 4 calc R . .
H34A H 0.54737 0.74903 0.89211 0.0836 Uiso 1 4 calc R . .
H34B H 0.45994 0.7146 0.83826 0.0836 Uiso 1 4 calc R . .
H34C H 0.49872 0.7498 0.74459 0.0836 Uiso 1 4 calc R . .
H35A H 0.4498 0.61487 0.71662 0.0919 Uiso 1 4 calc R . .
H35B H 0.52861 0.58975 0.68299 0.0919 Uiso 1 4 calc R . .
H35C H 0.48393 0.65259 0.62059 0.0919 Uiso 1 4 calc R . .
H36A H 0.60518 0.58942 0.91446 0.0972 Uiso 1 4 calc R . .
H36B H 0.52239 0.615 0.93551 0.0972 Uiso 1 4 calc R . .
H36C H 0.60779 0.65163 0.99364 0.0972 Uiso 1 4 calc R . .
H38 H 1.00737 0.78913 0.38019 0.0343 Uiso 1 4 calc R . .
H39 H 1.12337 0.81284 0.32251 0.0355 Uiso 1 4 calc R . .
H41 H 1.24726 0.85837 0.68025 0.0406 Uiso 1 4 calc R . .
H42 H 1.13179 0.83382 0.7384 0.0394 Uiso 1 4 calc R . .
H44A H 1.35595 0.81467 0.62824 0.0587 Uiso 1 4 calc R . .
H44B H 1.3989 0.81943 0.52094 0.0587 Uiso 1 4 calc R . .
H44C H 1.33235 0.76603 0.51463 0.0587 Uiso 1 4 calc R . .
H45A H 1.22058 0.87057 0.27431 0.0614 Uiso 1 4 calc R . .
H45B H 1.2521 0.80034 0.30124 0.0614 Uiso 1 4 calc R . .
H45C H 1.31697 0.85495 0.30706 0.0614 Uiso 1 4 calc R . .
H46A H 1.31099 0.92721 0.58683 0.0571 Uiso 1 4 calc R . .
H46B H 1.25842 0.94864 0.44795 0.0571 Uiso 1 4 calc R . .
H46C H 1.35387 0.93026 0.47925 0.0571 Uiso 1 4 calc R . .
H47A H 0.65454 0.60109 0.2465 0.0911 Uiso 0.715(4) 4 calc R . .
H47B H 0.66391 0.58801 0.24728 0.0911 Uiso 0.285(4) 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)
;
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
C22 N2 C25 120.3(3) yes . . .
C22 N2 C26 120.2(3) yes . . .
C25 N2 C26 118.8(3) yes . . .
O1 C3 C4 127.7(3) yes . . .
O1 C3 C15 126.2(3) yes . . .
C4 C3 C15 106.2(3) yes . . .
C3 C4 C5 129.2(3) yes . . .
C3 C4 C9 107.8(3) yes . . .
C5 C4 C9 122.9(3) yes . . .
C4 C5 C6 118.2(3) yes . . .
C4 C5 C27 121.3(3) yes . . .
C6 C5 C27 120.5(3) yes . . .
C5 C6 C7 118.8(3) yes . . .
C5 C6 C16 121.0(3) yes . . .
C7 C6 C16 120.2(3) yes . . .
C6 C7 C8 122.9(3) yes . . .
C6 C7 C17 120.0(3) yes . . .
C8 C7 C17 117.1(3) yes . . .
C7 C8 C9 117.4(3) yes . . .
C7 C8 C37 119.3(3) yes . . .
C9 C8 C37 123.3(3) yes . . .
C4 C9 C8 119.7(3) yes . . .
C4 C9 C10 109.1(3) yes . . .
C8 C9 C10 131.2(3) yes . . .
C9 C10 C11 133.2(3) yes . . .
C9 C10 C15 107.6(3) yes . . .
C11 C10 C15 119.2(3) yes . . .
C10 C11 C12 118.9(3) yes . . .
C11 C12 C13 121.9(3) yes . . .
C12 C13 C14 119.3(3) yes . . .
C13 C14 C15 119.0(4) yes . . .
C3 C15 C10 109.2(3) yes . . .
C3 C15 C14 129.2(3) yes . . .
C10 C15 C14 121.6(3) yes . . .
C7 C17 C18 172.8(3) yes . . .
C17 C18 C19 175.4(3) yes . . .
C18 C19 C20 122.4(3) yes . . .
C18 C19 C24 120.1(3) yes . . .
C20 C19 C24 117.4(3) yes . . .
C19 C20 C21 121.3(3) yes . . .
C20 C21 C22 121.3(3) yes . . .
N2 C22 C21 120.8(3) yes . . .
N2 C22 C23 121.6(3) yes . . .
C21 C22 C23 117.6(3) yes . . .
C22 C23 C24 120.9(3) yes . . .
C19 C24 C23 121.3(3) yes . . .
C5 C27 C28 120.2(3) yes . . .
C5 C27 C32 123.3(3) yes . . .
C28 C27 C32 116.5(4) yes . . .
C27 C28 C29 121.6(5) yes . . .
C28 C29 C30 122.9(4) yes . . .
C29 C30 C31 115.4(4) yes . . .
C29 C30 C33 120.7(3) yes . . .
C31 C30 C33 123.9(3) yes . . .
C30 C31 C32 122.4(3) yes . . .
C27 C32 C31 121.2(3) yes . . .
C30 C33 C34 107.7(3) yes . . .
C30 C33 C35 109.6(4) yes . . .
C30 C33 C36 112.8(3) yes . . .
C34 C33 C35 108.9(3) yes . . .
C34 C33 C36 108.9(4) yes . . .
C35 C33 C36 109.0(4) yes . . .
C8 C37 C38 121.4(2) yes . . .
C8 C37 C42 120.6(3) yes . . .
C38 C37 C42 117.9(3) yes . . .
C37 C38 C39 121.4(2) yes . . .
C38 C39 C40 121.2(3) yes . . .
C39 C40 C41 116.9(3) yes . . .
C39 C40 C43 122.7(3) yes . . .
C41 C40 C43 120.4(2) yes . . .
C40 C41 C42 122.2(2) yes . . .
C37 C42 C41 120.5(3) yes . . .
C40 C43 C44 108.2(3) yes . . .
C40 C43 C45 112.8(2) yes . . .
C40 C43 C46 109.1(3) yes . . .
C44 C43 C45 108.6(3) yes . . .
C44 C43 C46 109.4(2) yes . . .
C45 C43 C46 108.7(3) yes . . .
Cl48 C47 Cl49 107.2(3) yes . . .
Cl48 C47 Cl50 104.7(3) yes . . .
Cl49 C47 Cl50 115.5(3) yes . . .
Cl51 C47 Cl52 104.4(3) yes . . .
Cl51 C47 Cl53 122.5(7) yes . . .
Cl52 C47 Cl53 109.0(5) yes . . .
C10 C11 H11 120.552 no . . .
C12 C11 H11 120.545 no . . .
C11 C12 H12 119.041 no . . .
C13 C12 H12 119.033 no . . .
C12 C13 H13 120.375 no . . .
C14 C13 H13 120.371 no . . .
C13 C14 H14 120.500 no . . .
C15 C14 H14 120.503 no . . .
C6 C16 H16A 109.474 no . . .
C6 C16 H16B 109.471 no . . .
C6 C16 H16C 109.472 no . . .
H16A C16 H16B 109.468 no . . .
H16A C16 H16C 109.470 no . . .
H16B C16 H16C 109.472 no . . .
C19 C20 H20 119.361 no . . .
C21 C20 H20 119.359 no . . .
C20 C21 H21 119.328 no . . .
C22 C21 H21 119.323 no . . .
C22 C23 H23 119.544 no . . .
C24 C23 H23 119.529 no . . .
C19 C24 H24 119.331 no . . .
C23 C24 H24 119.337 no . . .
N2 C25 H25A 109.463 no . . .
N2 C25 H25B 109.463 no . . .
N2 C25 H25C 109.473 no . . .
H25A C25 H25B 109.470 no . . .
H25A C25 H25C 109.478 no . . .
H25B C25 H25C 109.480 no . . .
N2 C26 H26A 109.467 no . . .
N2 C26 H26B 109.469 no . . .
N2 C26 H26C 109.476 no . . .
H26A C26 H26B 109.467 no . . .
H26A C26 H26C 109.478 no . . .
H26B C26 H26C 109.470 no . . .
C27 C28 H28 119.198 no . . .
C29 C28 H28 119.203 no . . .
C28 C29 H29 118.563 no . . .
C30 C29 H29 118.553 no . . .
C30 C31 H31 118.796 no . . .
C32 C31 H31 118.782 no . . .
C27 C32 H32 119.390 no . . .
C31 C32 H32 119.409 no . . .
C33 C34 H34A 109.472 no . . .
C33 C34 H34B 109.485 no . . .
C33 C34 H34C 109.468 no . . .
H34A C34 H34B 109.468 no . . .
H34A C34 H34C 109.468 no . . .
H34B C34 H34C 109.466 no . . .
C33 C35 H35A 109.471 no . . .
C33 C35 H35B 109.475 no . . .
C33 C35 H35C 109.476 no . . .
H35A C35 H35B 109.460 no . . .
H35A C35 H35C 109.471 no . . .
H35B C35 H35C 109.474 no . . .
C33 C36 H36A 109.475 no . . .
C33 C36 H36B 109.472 no . . .
C33 C36 H36C 109.461 no . . .
H36A C36 H36B 109.481 no . . .
H36A C36 H36C 109.472 no . . .
H36B C36 H36C 109.466 no . . .
C37 C38 H38 119.300 no . . .
C39 C38 H38 119.303 no . . .
C38 C39 H39 119.408 no . . .
C40 C39 H39 119.423 no . . .
C40 C41 H41 118.924 no . . .
C42 C41 H41 118.917 no . . .
C37 C42 H42 119.726 no . . .
C41 C42 H42 119.733 no . . .
C43 C44 H44A 109.462 no . . .
C43 C44 H44B 109.477 no . . .
C43 C44 H44C 109.470 no . . .
H44A C44 H44B 109.479 no . . .
H44A C44 H44C 109.466 no . . .
H44B C44 H44C 109.474 no . . .
C43 C45 H45A 109.461 no . . .
C43 C45 H45B 109.465 no . . .
C43 C45 H45C 109.472 no . . .
H45A C45 H45B 109.478 no . . .
H45A C45 H45C 109.466 no . . .
H45B C45 H45C 109.486 no . . .
C43 C46 H46A 109.463 no . . .
C43 C46 H46B 109.473 no . . .
C43 C46 H46C 109.473 no . . .
H46A C46 H46B 109.479 no . . .
H46A C46 H46C 109.474 no . . .
H46B C46 H46C 109.465 no . . .
Cl48 C47 H47A 109.702 no . . .
Cl49 C47 H47A 109.703 no . . .
Cl50 C47 H47A 109.724 no . . .
Cl51 C47 H47B 106.655 no . . .
Cl52 C47 H47B 106.667 no . . .
Cl53 C47 H47B 106.668 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
Cl48 C47 1.840(6) yes . .
Cl49 C47 1.673(4) yes . .
Cl50 C47 1.741(5) yes . .
Cl51 C47 1.544(8) yes . .
Cl52 C47 2.005(6) yes . .
Cl53 C47 1.519(12) yes . .
O1 C3 1.227(5) yes . .
N2 C22 1.383(5) yes . .
N2 C25 1.449(5) yes . .
N2 C26 1.449(5) yes . .
C3 C4 1.499(5) yes . .
C3 C15 1.479(5) yes . .
C4 C5 1.396(4) yes . .
C4 C9 1.408(5) yes . .
C5 C6 1.414(4) yes . .
C5 C27 1.501(5) yes . .
C6 C7 1.404(5) yes . .
C6 C16 1.511(4) yes . .
C7 C8 1.424(4) yes . .
C7 C17 1.444(4) yes . .
C8 C9 1.396(4) yes . .
C8 C37 1.494(5) yes . .
C9 C10 1.491(4) yes . .
C10 C11 1.386(5) yes . .
C10 C15 1.412(5) yes . .
C11 C12 1.406(4) yes . .
C12 C13 1.393(6) yes . .
C13 C14 1.397(5) yes . .
C14 C15 1.394(5) yes . .
C17 C18 1.204(5) yes . .
C18 C19 1.426(5) yes . .
C19 C20 1.400(4) yes . .
C19 C24 1.414(4) yes . .
C20 C21 1.385(5) yes . .
C21 C22 1.407(5) yes . .
C22 C23 1.407(4) yes . .
C23 C24 1.386(5) yes . .
C27 C28 1.363(5) yes . .
C27 C32 1.352(5) yes . .
C28 C29 1.383(7) yes . .
C29 C30 1.345(7) yes . .
C30 C31 1.367(4) yes . .
C30 C33 1.545(6) yes . .
C31 C32 1.395(6) yes . .
C33 C34 1.557(6) yes . .
C33 C35 1.522(6) yes . .
C33 C36 1.484(7) yes . .
C37 C38 1.377(4) yes . .
C37 C42 1.389(4) yes . .
C38 C39 1.393(5) yes . .
C39 C40 1.396(4) yes . .
C40 C41 1.380(5) yes . .
C40 C43 1.538(5) yes . .
C41 C42 1.392(5) yes . .
C43 C44 1.548(5) yes . .
C43 C45 1.511(5) yes . .
C43 C46 1.542(5) yes . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 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 . .
C47 H47A 1.000 no . .
C47 H47B 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 C5 3.134(4) no . .
O1 C9 3.539(5) no . .
O1 C10 3.537(5) no . .
O1 C14 3.085(4) no . .
O1 C27 3.046(4) no . .
O1 C28 3.339(7) no . .
O1 C32 3.519(5) no . .
C3 C27 3.128(4) no . .
C4 C7 2.749(4) no . .
C4 C28 3.292(6) no . .
C4 C32 3.439(5) no . .
C5 C8 2.859(5) no . .
C6 C9 2.830(4) no . .
C6 C28 3.416(6) no . .
C6 C32 3.360(5) no . .
C7 C38 3.188(5) no . .
C7 C42 3.522(4) no . .
C8 C11 3.362(4) no . .
C8 C18 3.474(4) no . .
C9 C38 3.579(5) no . .
C9 C42 3.248(5) no . .
C10 C13 2.813(4) no . .
C10 C37 3.201(5) no . .
C10 C42 3.556(5) no . .
C11 C14 2.820(6) no . .
C11 C37 3.317(4) no . .
C11 C42 3.390(5) no . .
C12 C15 2.753(5) no . .
C16 C17 2.889(5) no . .
C16 C27 2.952(5) no . .
C16 C32 3.489(6) no . .
C17 C24 3.526(5) no . .
C17 C37 2.812(4) no . .
C17 C38 3.085(4) no . .
C18 C37 3.415(4) no . .
C18 C38 3.385(4) no . .
C19 C22 2.844(5) no . .
C20 C23 2.780(5) no . .
C21 C24 2.772(4) no . .
C21 C26 2.832(6) no . .
C23 C25 2.867(6) no . .
C27 C30 2.828(5) no . .
C28 C31 2.683(7) no . .
C29 C32 2.691(5) no . .
C29 C34 3.107(8) no . .
C29 C35 2.953(8) no . .
C31 C34 3.503(6) no . .
C31 C36 2.903(7) no . .
C37 C40 2.832(5) no . .
C38 C41 2.740(4) no . .
C39 C42 2.752(5) no . .
C39 C44 3.596(5) no . .
C39 C45 2.885(6) no . .
C41 C44 3.039(5) no . .
C41 C46 3.042(5) no . .
Cl48 C28 3.459(7) no . .
Cl48 C29 3.367(7) no . .
Cl49 C36 3.497(7) no . 1_554
Cl50 C22 3.350(4) no . 3_766
Cl50 C23 3.560(4) no . 3_766
Cl51 C34 3.265(8) no . 4_564
Cl52 Cl52 3.280(7) no . 3_665
Cl52 C36 3.542(8) no . 1_554
Cl53 O1 3.586(13) no . 4_564
Cl53 N2 3.174(12) no . 3_766
Cl53 C21 3.472(10) no . 3_766
Cl53 C22 3.164(11) no . 3_766
Cl53 C25 3.523(13) no . 3_766
Cl53 C26 3.555(12) no . 3_766
O1 Cl53 3.586(13) no . 4_565
O1 C16 3.567(5) no . 4_565
O1 C47 3.101(6) no . 4_565
N2 Cl53 3.174(12) no . 3_766
C10 C20 3.529(4) no . 4_565
C11 C20 3.319(4) no . 4_565
C11 C21 3.497(4) no . 4_565
C12 C20 3.476(4) no . 4_565
C12 C21 3.562(4) no . 4_565
C16 O1 3.567(5) no . 4_564
C20 C10 3.529(4) no . 4_564
C20 C11 3.319(4) no . 4_564
C20 C12 3.476(4) no . 4_564
C21 Cl53 3.472(10) no . 3_766
C21 C11 3.497(4) no . 4_564
C21 C12 3.562(4) no . 4_564
C22 Cl50 3.350(4) no . 3_766
C22 Cl53 3.164(11) no . 3_766
C22 C41 3.574(4) no . 4_564
C23 Cl50 3.560(4) no . 3_766
C24 C45 3.460(5) no . 4_565
C25 Cl53 3.523(13) no . 3_766
C26 Cl53 3.555(12) no . 3_766
C28 Cl48 3.459(7) no . .
C29 Cl48 3.367(7) no . .
C34 Cl51 3.265(8) no . 4_565
C36 Cl49 3.497(7) no . 1_556
C36 Cl52 3.542(8) no . 1_556
C41 C22 3.574(4) no . 4_565
C45 C24 3.460(5) no . 4_564
C47 O1 3.101(6) no . 4_564
O1 H14 2.9252 no . .
O1 H28 3.5143 no . .
N2 H21 2.6053 no . .
N2 H23 2.6244 no . .
C3 H14 2.8307 no . .
C4 H28 3.2532 no . .
C4 H32 3.5093 no . .
C5 H16A 3.3313 no . .
C5 H16B 2.8632 no . .
C5 H16C 2.7231 no . .
C5 H28 2.6229 no . .
C5 H32 2.6763 no . .
C6 H28 3.4493 no . .
C6 H32 3.3623 no . .
C7 H16A 2.5686 no . .
C7 H16B 3.0906 no . .
C7 H16C 3.2026 no . .
C7 H38 3.1029 no . .
C8 H11 3.2174 no . .
C8 H38 2.6598 no . .
C8 H42 2.6616 no . .
C9 H11 2.9027 no . .
C9 H42 3.1279 no . .
C10 H12 3.2572 no . .
C10 H14 3.3065 no . .
C10 H42 3.3599 no . .
C11 H13 3.3005 no . .
C11 H42 3.3256 no . .
C12 H14 3.2690 no . .
C13 H11 3.3001 no . .
C14 H12 3.2603 no . .
C15 H11 3.2781 no . .
C15 H13 3.2672 no . .
C16 H32 3.5379 no . .
C17 H16A 2.4054 no . .
C17 H16B 3.4574 no . .
C17 H24 3.4627 no . .
C17 H38 3.0213 no . .
C18 H16A 2.9925 no . .
C18 H20 2.6574 no . .
C18 H24 2.6258 no . .
C18 H38 3.3799 no . .
C19 H21 3.2773 no . .
C19 H23 3.2924 no . .
C20 H24 3.2643 no . .
C21 H23 3.2679 no . .
C21 H26A 2.6817 no . .
C21 H26B 2.8707 no . .
C22 H20 3.2847 no . .
C22 H24 3.2810 no . .
C22 H25A 3.2553 no . .
C22 H25B 2.6769 no . .
C22 H25C 2.7236 no . .
C22 H26A 2.6451 no . .
C22 H26B 2.7567 no . .
C22 H26C 3.2514 no . .
C23 H21 3.2667 no . .
C23 H25B 2.8533 no . .
C23 H25C 2.7758 no . .
C23 H44C 3.3378 no . .
C24 H20 3.2665 no . .
C24 H44C 3.3160 no . .
C25 H23 2.5411 no . .
C25 H26A 3.2187 no . .
C25 H26B 3.0044 no . .
C25 H26C 2.5239 no . .
C26 H21 2.4862 no . .
C26 H25A 2.5004 no . .
C26 H25B 3.0865 no . .
C26 H25C 3.1585 no . .
C27 H16B 3.0199 no . .
C27 H16C 2.7616 no . .
C27 H29 3.2391 no . .
C27 H31 3.2357 no . .
C28 H16B 3.3679 no . .
C28 H32 3.1745 no . .
C29 H31 3.1555 no . .
C29 H34A 3.4112 no . .
C29 H34C 2.8153 no . .
C29 H35B 3.1398 no . .
C29 H35C 2.6746 no . .
C30 H28 3.2370 no . .
C30 H32 3.2640 no . .
C30 H34A 2.6968 no . .
C30 H34B 3.3574 no . .
C30 H34C 2.6674 no . .
C30 H35A 3.3559 no . .
C30 H35B 2.6840 no . .
C30 H35C 2.6928 no . .
C30 H36A 2.6993 no . .
C30 H36B 3.3639 no . .
C30 H36C 2.7301 no . .
C31 H29 3.1575 no . .
C31 H34A 3.3703 no . .
C31 H36A 2.8492 no . .
C31 H36C 2.7715 no . .
C32 H16C 2.9130 no . .
C32 H28 3.1716 no . .
C33 H29 2.6345 no . .
C33 H31 2.7239 no . .
C34 H29 3.0063 no . .
C34 H35A 2.7072 no . .
C34 H35B 3.3586 no . .
C34 H35C 2.6608 no . .
C34 H36A 3.3316 no . .
C34 H36B 2.6703 no . .
C34 H36C 2.6286 no . .
C35 H29 2.6935 no . .
C35 H34A 3.3524 no . .
C35 H34B 2.6874 no . .
C35 H34C 2.6972 no . .
C35 H36A 2.6602 no . .
C35 H36B 2.5991 no . .
C35 H36C 3.3009 no . .
C36 H31 2.5407 no . .
C36 H34A 2.6719 no . .
C36 H34B 2.6628 no . .
C36 H34C 3.3178 no . .
C36 H35A 2.6064 no . .
C36 H35B 2.6716 no . .
C36 H35C 3.2932 no . .
C37 H11 2.7673 no . .
C37 H39 3.2633 no . .
C37 H41 3.2639 no . .
C38 H11 3.3832 no . .
C38 H24 3.5586 no . .
C38 H42 3.2309 no . .
C39 H24 3.2771 no . .
C39 H41 3.2267 no . .
C39 H44C 3.5135 no . .
C39 H45A 2.7775 no . .
C39 H45B 2.7980 no . .
C39 H46B 3.5586 no . .
C40 H24 3.2517 no . .
C40 H38 3.2785 no . .
C40 H42 3.2739 no . .
C40 H44A 2.6602 no . .
C40 H44B 3.3507 no . .
C40 H44C 2.6996 no . .
C40 H45A 2.7248 no . .
C40 H45B 2.7422 no . .
C40 H45C 3.3767 no . .
C40 H46A 2.6735 no . .
C40 H46B 2.7126 no . .
C40 H46C 3.3580 no . .
C41 H11 3.4144 no . .
C41 H24 3.4957 no . .
C41 H39 3.2272 no . .
C41 H44A 2.7186 no . .
C41 H44C 3.3205 no . .
C41 H46A 2.7266 no . .
C41 H46B 3.3198 no . .
C42 H11 2.7687 no . .
C42 H38 3.2302 no . .
C43 H39 2.7336 no . .
C43 H41 2.6643 no . .
C44 H24 3.4521 no . .
C44 H41 2.8831 no . .
C44 H45A 3.3390 no . .
C44 H45B 2.6515 no . .
C44 H45C 2.6716 no . .
C44 H46A 2.7104 no . .
C44 H46B 3.3705 no . .
C44 H46C 2.6986 no . .
C45 H39 2.5111 no . .
C45 H44A 3.3319 no . .
C45 H44B 2.6696 no . .
C45 H44C 2.6716 no . .
C45 H46A 3.3292 no . .
C45 H46B 2.6737 no . .
C45 H46C 2.6620 no . .
C46 H41 2.8565 no . .
C46 H44A 2.7161 no . .
C46 H44B 2.6957 no . .
C46 H44C 3.3693 no . .
C46 H45A 2.6782 no . .
C46 H45B 3.3350 no . .
C46 H45C 2.6421 no . .
H11 H12 2.3500 no . .
H11 H42 2.9140 no . .
H12 H13 2.3348 no . .
H13 H14 2.3592 no . .
H16B H28 3.4090 no . .
H16C H32 2.8684 no . .
H20 H21 2.3165 no . .
H21 H26A 2.2000 no . .
H21 H26B 2.3760 no . .
H21 H26C 3.4566 no . .
H23 H24 2.3196 no . .
H23 H25A 3.5126 no . .
H23 H25B 2.4440 no . .
H23 H25C 2.2519 no . .
H23 H44C 2.7457 no . .
H24 H44A 3.5584 no . .
H24 H44C 2.6917 no . .
H25A H26A 3.2958 no . .
H25A H26B 3.0119 no . .
H25A H26C 2.1548 no . .
H25B H26B 3.3387 no . .
H25B H26C 3.2116 no . .
H25C H26C 3.1701 no . .
H28 H29 2.3009 no . .
H29 H34A 3.5146 no . .
H29 H34C 2.4921 no . .
H29 H35A 3.5586 no . .
H29 H35B 3.0256 no . .
H29 H35C 2.1270 no . .
H31 H32 2.3188 no . .
H31 H34A 3.4459 no . .
H31 H36A 2.4162 no . .
H31 H36B 3.5056 no . .
H31 H36C 2.2217 no . .
H34A H35A 3.5923 no . .
H34A H35C 3.5620 no . .
H34A H36A 3.5605 no . .
H34A H36B 2.9787 no . .
H34A H36C 2.4513 no . .
H34B H35A 2.5210 no . .
H34B H35B 3.5962 no . .
H34B H35C 2.9270 no . .
H34B H36A 3.5732 no . .
H34B H36B 2.4864 no . .
H34B H36C 2.9040 no . .
H34C H35A 3.0101 no . .
H34C H35B 3.5818 no . .
H34C H35C 2.4818 no . .
H34C H36B 3.5542 no . .
H34C H36C 3.5272 no . .
H35A H36A 2.9166 no . .
H35A H36B 2.3758 no . .
H35A H36C 3.4973 no . .
H35B H36A 2.5117 no . .
H35B H36B 2.9240 no . .
H35B H36C 3.5754 no . .
H35C H36A 3.5610 no . .
H35C H36B 3.4830 no . .
H38 H39 2.3241 no . .
H39 H45A 2.2696 no . .
H39 H45B 2.2964 no . .
H39 H45C 3.4780 no . .
H41 H42 2.3226 no . .
H41 H44A 2.3117 no . .
H41 H44C 3.3514 no . .
H41 H46A 2.2807 no . .
H41 H46B 3.3077 no . .
H44A H45B 3.5485 no . .
H44A H45C 3.5628 no . .
H44A H46A 2.5384 no . .
H44A H46C 2.9926 no . .
H44B H45A 3.5730 no . .
H44B H45B 2.9311 no . .
H44B H45C 2.4849 no . .
H44B H46A 2.9797 no . .
H44B H46B 3.5898 no . .
H44B H46C 2.5039 no . .
H44C H45A 3.5651 no . .
H44C H45B 2.4655 no . .
H44C H45C 2.9636 no . .
H44C H46C 3.5888 no . .
H45A H46A 3.5707 no . .
H45A H46B 2.4992 no . .
H45A H46C 2.9638 no . .
H45B H46B 3.5783 no . .
H45B H46C 3.5525 no . .
H45C H46A 3.5378 no . .
H45C H46B 2.9279 no . .
H45C H46C 2.4480 no . .
Cl48 H16B 3.4129 no . .
Cl48 H25A 3.5167 no . 1_455
Cl48 H26B 2.9310 no . 3_766
Cl48 H28 3.3800 no . .
Cl48 H29 3.2160 no . .
Cl48 H34A 3.2740 no . 4_564
Cl49 H25A 2.9988 no . 1_455
Cl49 H25C 3.4909 no . 1_455
Cl49 H36B 2.9021 no . 1_554
Cl49 H36C 3.3719 no . 1_554
Cl49 H44B 3.2655 no . 4_464
Cl49 H46A 3.4184 no . 4_464
Cl49 H46C 3.0410 no . 4_464
Cl50 H14 2.9886 no . 4_564
Cl50 H25B 3.2906 no . 3_766
Cl50 H35A 3.1411 no . 3_666
Cl50 H45C 3.5341 no . 2_745
Cl51 H25A 3.5083 no . 1_455
Cl51 H25C 3.4456 no . 1_455
Cl51 H34A 2.8565 no . 4_564
Cl51 H34C 2.7759 no . 4_564
Cl52 H25A 3.4417 no . 1_455
Cl52 H35A 3.3364 no . 3_666
Cl52 H35B 3.5267 no . 3_666
Cl52 H36A 3.4418 no . 1_554
Cl52 H36A 3.3770 no . 3_666
Cl52 H36B 3.0152 no . 1_554
Cl52 H36B 3.1991 no . 3_666
Cl52 H46C 3.3035 no . 2_745
Cl52 H46C 3.2773 no . 4_464
Cl53 H14 3.5049 no . 4_564
Cl53 H16B 3.4398 no . .
Cl53 H21 3.5751 no . 3_766
Cl53 H25B 2.9735 no . 3_766
Cl53 H26B 2.9744 no . 3_766
O1 H16B 2.8291 no . 4_565
O1 H47A 2.2295 no . 4_565
O1 H47B 2.2225 no . 4_565
N2 H41 2.8942 no . 4_564
N2 H46A 3.0508 no . 4_564
C3 H16B 3.5549 no . 4_565
C3 H31 3.3761 no . 4_564
C3 H47A 3.2502 no . 4_565
C3 H47B 3.1889 no . 4_565
C4 H31 3.2815 no . 4_564
C4 H32 3.2503 no . 4_564
C4 H38 3.2880 no . 4_565
C5 H32 3.5085 no . 4_564
C5 H38 2.9817 no . 4_565
C6 H32 3.4789 no . 4_564
C6 H38 2.8488 no . 4_565
C7 H32 3.2124 no . 4_564
C7 H38 3.0405 no . 4_565
C7 H39 3.1723 no . 4_565
C8 H32 2.9303 no . 4_564
C8 H38 3.4314 no . 4_565
C8 H39 3.5477 no . 4_565
C9 H32 2.9328 no . 4_564
C9 H38 3.5443 no . 4_565
C10 H20 3.2294 no . 4_565
C11 H12 3.0714 no . 3_776
C11 H20 3.0883 no . 4_565
C11 H21 3.3873 no . 4_565
C12 H11 3.1181 no . 3_776
C12 H12 3.5500 no . 3_776
C12 H16A 3.5267 no . 2_756
C12 H16C 3.5590 no . 2_756
C12 H20 2.9868 no . 4_565
C12 H21 3.1415 no . 4_565
C13 H16A 3.3847 no . 2_756
C13 H20 3.0157 no . 4_565
C13 H45A 3.3451 no . 3_776
C13 H46B 3.1193 no . 3_776
C14 H20 3.1830 no . 4_565
C14 H46B 3.0963 no . 3_776
C15 H20 3.2885 no . 4_565
C16 H12 3.5310 no . 2_746
C16 H21 2.8598 no . 3_766
C16 H26B 3.3380 no . 3_766
C16 H38 3.5259 no . 4_565
C17 H13 3.3188 no . 2_746
C17 H39 2.9747 no . 4_565
C18 H13 3.1169 no . 2_746
C18 H39 3.2602 no . 4_565
C18 H45A 3.2160 no . 4_565
C19 H13 3.5345 no . 2_746
C19 H42 2.9822 no . 4_564
C19 H45A 3.1333 no . 4_565
C20 H11 3.5848 no . 4_564
C20 H14 3.3381 no . 2_746
C20 H42 3.1952 no . 4_564
C21 H11 3.4684 no . 4_564
C21 H16A 3.4858 no . 3_766
C21 H16B 3.5383 no . 3_766
C21 H16C 3.3782 no . 3_766
C21 H42 3.2467 no . 4_564
C22 H41 2.9523 no . 4_564
C22 H42 3.1142 no . 4_564
C23 H35A 3.5766 no . 1_655
C23 H41 3.0708 no . 4_564
C23 H42 2.9106 no . 4_564
C24 H42 2.8230 no . 4_564
C24 H45A 3.0341 no . 4_565
C24 H45B 3.4031 no . 4_565
C24 H45C 3.3811 no . 4_565
C25 H35B 3.5567 no . 1_655
C25 H35C 3.3561 no . 1_655
C25 H41 3.2320 no . 4_564
C25 H46A 3.1392 no . 4_564
C26 H16C 3.3986 no . 3_766
C26 H35B 3.4239 no . 3_766
C26 H36A 3.5888 no . 3_766
C26 H46A 3.0740 no . 4_564
C28 H31 3.4007 no . 4_564
C28 H34A 3.1329 no . 4_564
C28 H36C 3.1743 no . 4_564
C29 H34A 3.0651 no . 4_564
C29 H36C 3.5149 no . 4_564
C30 H26B 3.4730 no . 3_766
C30 H26C 3.3603 no . 3_766
C30 H28 3.3387 no . 4_565
C31 H26B 3.3770 no . 3_766
C31 H26C 3.3109 no . 3_766
C31 H28 2.8882 no . 4_565
C32 H26B 3.5040 no . 3_766
C33 H28 3.5683 no . 4_565
C34 H28 3.3934 no . 4_565
C34 H29 3.2774 no . 4_565
C34 H44A 3.4351 no . 1_455
C34 H44B 3.5133 no . 4_465
C35 H23 3.3841 no . 1_455
C35 H25B 2.9122 no . 1_455
C35 H26C 3.5178 no . 3_766
C36 H26C 3.5046 no . 3_766
C36 H28 3.4345 no . 4_565
C36 H47A 3.5054 no . 1_556
C36 H47B 3.5814 no . 1_556
C38 H32 3.5944 no . 4_564
C39 H13 3.0260 no . 3_776
C40 H13 3.4971 no . 3_776
C42 H45B 3.5630 no . 4_565
C44 H34B 3.4244 no . 4_664
C44 H34C 3.1366 no . 1_655
C45 H13 3.5458 no . 3_776
C45 H24 3.1173 no . 4_564
C45 H34B 3.4958 no . 4_664
C46 H26C 3.4886 no . 4_565
C47 H36C 3.5844 no . 1_554
H11 C12 3.1181 no . 3_776
H11 C20 3.5848 no . 4_565
H11 C21 3.4684 no . 4_565
H11 H11 3.5151 no . 3_776
H11 H12 2.5258 no . 3_776
H11 H20 3.5859 no . 4_565
H11 H21 3.3746 no . 4_565
H12 C11 3.0714 no . 3_776
H12 C12 3.5500 no . 3_776
H12 C16 3.5310 no . 2_756
H12 H11 2.5258 no . 3_776
H12 H12 3.3836 no . 3_776
H12 H16A 3.2495 no . 2_756
H12 H16C 2.9231 no . 2_756
H12 H20 3.4658 no . 4_565
H12 H21 2.9728 no . 4_565
H13 C17 3.3188 no . 2_756
H13 C18 3.1169 no . 2_756
H13 C19 3.5345 no . 2_756
H13 C39 3.0260 no . 3_776
H13 C40 3.4971 no . 3_776
H13 C45 3.5458 no . 3_776
H13 H16A 2.9587 no . 2_756
H13 H20 3.4693 no . 4_565
H13 H39 2.7690 no . 3_776
H13 H45A 2.6668 no . 3_776
H13 H46B 3.0885 no . 3_776
H14 Cl50 2.9886 no . 4_565
H14 Cl53 3.5049 no . 4_565
H14 C20 3.3381 no . 2_756
H14 H20 3.3090 no . 2_756
H14 H45A 3.2308 no . 3_776
H14 H46B 3.0345 no . 3_776
H14 H47A 3.4981 no . 4_565
H14 H47B 3.2183 no . 4_565
H16A C12 3.5267 no . 2_746
H16A C13 3.3847 no . 2_746
H16A C21 3.4858 no . 3_766
H16A H12 3.2495 no . 2_746
H16A H13 2.9587 no . 2_746
H16A H20 3.2576 no . 3_766
H16A H21 2.7911 no . 3_766
H16B Cl48 3.4129 no . .
H16B Cl53 3.4398 no . .
H16B O1 2.8291 no . 4_564
H16B C3 3.5549 no . 4_564
H16B C21 3.5383 no . 3_766
H16B H21 2.8543 no . 3_766
H16B H26B 2.9778 no . 3_766
H16C C12 3.5590 no . 2_746
H16C C21 3.3782 no . 3_766
H16C C26 3.3986 no . 3_766
H16C H12 2.9231 no . 2_746
H16C H21 2.4587 no . 3_766
H16C H26A 3.0968 no . 3_766
H16C H26B 2.8020 no . 3_766
H16C H38 3.2977 no . 4_565
H20 C10 3.2294 no . 4_564
H20 C11 3.0883 no . 4_564
H20 C12 2.9868 no . 4_564
H20 C13 3.0157 no . 4_564
H20 C14 3.1830 no . 4_564
H20 C15 3.2885 no . 4_564
H20 H11 3.5859 no . 4_564
H20 H12 3.4658 no . 4_564
H20 H13 3.4693 no . 4_564
H20 H14 3.3090 no . 2_746
H20 H16A 3.2576 no . 3_766
H21 Cl53 3.5751 no . 3_766
H21 C11 3.3873 no . 4_564
H21 C12 3.1415 no . 4_564
H21 C16 2.8598 no . 3_766
H21 H11 3.3746 no . 4_564
H21 H12 2.9728 no . 4_564
H21 H16A 2.7911 no . 3_766
H21 H16B 2.8543 no . 3_766
H21 H16C 2.4587 no . 3_766
H23 C35 3.3841 no . 1_655
H23 H35A 3.0446 no . 1_655
H23 H35C 2.8613 no . 1_655
H23 H41 3.0846 no . 4_564
H23 H42 3.4021 no . 4_564
H24 C45 3.1173 no . 4_565
H24 H42 3.2559 no . 4_564
H24 H45A 2.9041 no . 4_565
H24 H45B 2.8196 no . 4_565
H24 H45C 3.1039 no . 4_565
H25A Cl48 3.5167 no . 1_655
H25A Cl49 2.9988 no . 1_655
H25A Cl51 3.5083 no . 1_655
H25A Cl52 3.4417 no . 1_655
H25A H25B 3.5624 no . 3_866
H25A H35B 2.8302 no . 3_766
H25A H46A 2.9803 no . 4_564
H25B Cl50 3.2906 no . 3_766
H25B Cl53 2.9735 no . 3_766
H25B C35 2.9122 no . 1_655
H25B H25A 3.5624 no . 3_866
H25B H35A 2.9043 no . 1_655
H25B H35B 2.6602 no . 1_655
H25B H35C 2.6796 no . 1_655
H25C Cl49 3.4909 no . 1_655
H25C Cl51 3.4456 no . 1_655
H25C H35C 3.1535 no . 1_655
H25C H41 2.6711 no . 4_564
H25C H44A 2.9776 no . 4_564
H25C H46A 2.8980 no . 4_564
H26A H16C 3.0968 no . 3_766
H26A H41 3.4648 no . 4_564
H26A H46A 2.9826 no . 4_564
H26A H46B 3.4767 no . 4_564
H26B Cl48 2.9310 no . 3_766
H26B Cl53 2.9744 no . 3_766
H26B C16 3.3380 no . 3_766
H26B C30 3.4730 no . 3_766
H26B C31 3.3770 no . 3_766
H26B C32 3.5040 no . 3_766
H26B H16B 2.9778 no . 3_766
H26B H16C 2.8020 no . 3_766
H26B H35B 3.3782 no . 3_766
H26C C30 3.3603 no . 3_766
H26C C31 3.3109 no . 3_766
H26C C35 3.5178 no . 3_766
H26C C36 3.5046 no . 3_766
H26C C46 3.4886 no . 4_564
H26C H31 3.3102 no . 3_766
H26C H35B 2.6890 no . 3_766
H26C H36A 2.6671 no . 3_766
H26C H46A 2.7382 no . 4_564
H26C H46B 3.5288 no . 4_564
H28 Cl48 3.3800 no . .
H28 C30 3.3387 no . 4_564
H28 C31 2.8882 no . 4_564
H28 C33 3.5683 no . 4_564
H28 C34 3.3934 no . 4_564
H28 C36 3.4345 no . 4_564
H28 H31 2.5775 no . 4_564
H28 H34A 2.5506 no . 4_564
H28 H36C 2.5997 no . 4_564
H29 Cl48 3.2160 no . .
H29 C34 3.2774 no . 4_564
H29 H34A 2.4005 no . 4_564
H29 H34B 3.3803 no . 4_564
H29 H36C 3.2429 no . 4_564
H31 C3 3.3761 no . 4_565
H31 C4 3.2815 no . 4_565
H31 C28 3.4007 no . 4_565
H31 H26C 3.3102 no . 3_766
H31 H28 2.5775 no . 4_565
H32 C4 3.2503 no . 4_565
H32 C5 3.5085 no . 4_565
H32 C6 3.4789 no . 4_565
H32 C7 3.2124 no . 4_565
H32 C8 2.9303 no . 4_565
H32 C9 2.9328 no . 4_565
H32 C38 3.5944 no . 4_565
H32 H38 2.9647 no . 4_565
H34A Cl48 3.2740 no . 4_565
H34A Cl51 2.8565 no . 4_565
H34A C28 3.1329 no . 4_565
H34A C29 3.0651 no . 4_565
H34A H28 2.5506 no . 4_565
H34A H29 2.4005 no . 4_565
H34B C44 3.4244 no . 4_465
H34B C45 3.4958 no . 4_465
H34B H29 3.3803 no . 4_565
H34B H44A 3.2692 no . 1_455
H34B H44B 2.6814 no . 4_465
H34B H44C 3.4012 no . 4_465
H34B H45B 3.4466 no . 4_465
H34B H45C 2.7846 no . 4_465
H34C Cl51 2.7759 no . 4_565
H34C C44 3.1366 no . 1_455
H34C H44A 2.7482 no . 1_455
H34C H44B 2.9556 no . 1_455
H34C H44C 3.1898 no . 1_455
H35A Cl50 3.1411 no . 3_666
H35A Cl52 3.3364 no . 3_666
H35A C23 3.5766 no . 1_455
H35A H23 3.0446 no . 1_455
H35A H25B 2.9043 no . 1_455
H35A H45C 2.8355 no . 4_465
H35B Cl52 3.5267 no . 3_666
H35B C25 3.5567 no . 1_455
H35B C26 3.4239 no . 3_766
H35B H25A 2.8302 no . 3_766
H35B H25B 2.6602 no . 1_455
H35B H26B 3.3782 no . 3_766
H35B H26C 2.6890 no . 3_766
H35C C25 3.3561 no . 1_455
H35C H23 2.8613 no . 1_455
H35C H25B 2.6796 no . 1_455
H35C H25C 3.1535 no . 1_455
H35C H44C 3.4774 no . 1_455
H36A Cl52 3.4418 no . 1_556
H36A Cl52 3.3770 no . 3_666
H36A C26 3.5888 no . 3_766
H36A H26C 2.6671 no . 3_766
H36A H47A 3.5631 no . 1_556
H36A H47B 3.5508 no . 1_556
H36B Cl49 2.9021 no . 1_556
H36B Cl52 3.0152 no . 1_556
H36B Cl52 3.1991 no . 3_666
H36B H44B 2.9368 no . 4_465
H36B H45C 3.3967 no . 4_465
H36B H46C 3.2144 no . 4_465
H36B H47A 3.5165 no . 1_556
H36C Cl49 3.3719 no . 1_556
H36C C28 3.1743 no . 4_565
H36C C29 3.5149 no . 4_565
H36C C47 3.5844 no . 1_556
H36C H28 2.5997 no . 4_565
H36C H29 3.2429 no . 4_565
H36C H47A 2.9071 no . 1_556
H36C H47B 3.0297 no . 1_556
H38 C4 3.2880 no . 4_564
H38 C5 2.9817 no . 4_564
H38 C6 2.8488 no . 4_564
H38 C7 3.0405 no . 4_564
H38 C8 3.4314 no . 4_564
H38 C9 3.5443 no . 4_564
H38 C16 3.5259 no . 4_564
H38 H16C 3.2977 no . 4_564
H38 H32 2.9647 no . 4_564
H39 C7 3.1723 no . 4_564
H39 C8 3.5477 no . 4_564
H39 C17 2.9747 no . 4_564
H39 C18 3.2602 no . 4_564
H39 H13 2.7690 no . 3_776
H39 H42 3.3112 no . 4_564
H41 N2 2.8942 no . 4_565
H41 C22 2.9523 no . 4_565
H41 C23 3.0708 no . 4_565
H41 C25 3.2320 no . 4_565
H41 H23 3.0846 no . 4_565
H41 H25C 2.6711 no . 4_565
H41 H26A 3.4648 no . 4_565
H42 C19 2.9822 no . 4_565
H42 C20 3.1952 no . 4_565
H42 C21 3.2467 no . 4_565
H42 C22 3.1142 no . 4_565
H42 C23 2.9106 no . 4_565
H42 C24 2.8230 no . 4_565
H42 H23 3.4021 no . 4_565
H42 H24 3.2559 no . 4_565
H42 H39 3.3112 no . 4_565
H42 H45B 3.4810 no . 4_565
H44A C34 3.4351 no . 1_655
H44A H25C 2.9776 no . 4_565
H44A H34B 3.2692 no . 1_655
H44A H34C 2.7482 no . 1_655
H44B Cl49 3.2655 no . 4_665
H44B C34 3.5133 no . 4_664
H44B H34B 2.6814 no . 4_664
H44B H34C 2.9556 no . 1_655
H44B H36B 2.9368 no . 4_664
H44C H34B 3.4012 no . 4_664
H44C H34C 3.1898 no . 1_655
H44C H35C 3.4774 no . 1_655
H45A C13 3.3451 no . 3_776
H45A C18 3.2160 no . 4_564
H45A C19 3.1333 no . 4_564
H45A C24 3.0341 no . 4_564
H45A H13 2.6668 no . 3_776
H45A H14 3.2308 no . 3_776
H45A H24 2.9041 no . 4_564
H45B C24 3.4031 no . 4_564
H45B C42 3.5630 no . 4_564
H45B H24 2.8196 no . 4_564
H45B H34B 3.4466 no . 4_664
H45B H42 3.4810 no . 4_564
H45C Cl50 3.5341 no . 2_755
H45C C24 3.3811 no . 4_564
H45C H24 3.1039 no . 4_564
H45C H34B 2.7846 no . 4_664
H45C H35A 2.8355 no . 4_664
H45C H36B 3.3967 no . 4_664
H46A Cl49 3.4184 no . 4_665
H46A N2 3.0508 no . 4_565
H46A C25 3.1392 no . 4_565
H46A C26 3.0740 no . 4_565
H46A H25A 2.9803 no . 4_565
H46A H25C 2.8980 no . 4_565
H46A H26A 2.9826 no . 4_565
H46A H26C 2.7382 no . 4_565
H46B C13 3.1193 no . 3_776
H46B C14 3.0963 no . 3_776
H46B H13 3.0885 no . 3_776
H46B H14 3.0345 no . 3_776
H46B H26A 3.4767 no . 4_565
H46B H26C 3.5288 no . 4_565
H46C Cl49 3.0410 no . 4_665
H46C Cl52 3.3035 no . 2_755
H46C Cl52 3.2773 no . 4_665
H46C H36B 3.2144 no . 4_664
H47A O1 2.2295 no . 4_564
H47A C3 3.2502 no . 4_564
H47A C36 3.5054 no . 1_554
H47A H14 3.4981 no . 4_564
H47A H36A 3.5631 no . 1_554
H47A H36B 3.5165 no . 1_554
H47A H36C 2.9071 no . 1_554
H47B O1 2.2225 no . 4_564
H47B C3 3.1889 no . 4_564
H47B C36 3.5814 no . 1_554
H47B H14 3.2183 no . 4_564
H47B H36A 3.5508 no . 1_554
H47B H36C 3.0297 no . 1_554
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
C25 N2 C22 C21 -167.2(3) no . . . .
C25 N2 C22 C23 14.3(4) no . . . .
C26 N2 C22 C21 2.6(4) no . . . .
C26 N2 C22 C23 -175.9(3) no . . . .
O1 C3 C4 C5 2.0(5) no . . . .
O1 C3 C4 C9 -179.2(3) no . . . .
O1 C3 C15 C10 -178.2(3) no . . . .
O1 C3 C15 C14 -0.1(5) no . . . .
C4 C3 C15 C10 1.4(3) no . . . .
C4 C3 C15 C14 179.5(2) no . . . .
C15 C3 C4 C5 -177.6(2) no . . . .
C15 C3 C4 C9 1.3(3) no . . . .
C3 C4 C5 C6 -178.8(2) no . . . .
C3 C4 C5 C27 3.0(4) no . . . .
C3 C4 C9 C8 177.3(2) no . . . .
C3 C4 C9 C10 -3.4(3) no . . . .
C5 C4 C9 C8 -3.7(4) no . . . .
C5 C4 C9 C10 175.6(2) no . . . .
C9 C4 C5 C6 2.5(4) no . . . .
C9 C4 C5 C27 -175.7(2) no . . . .
C4 C5 C6 C7 0.9(3) no . . . .
C4 C5 C6 C16 179.8(2) no . . . .
C4 C5 C27 C28 80.8(3) no . . . .
C4 C5 C27 C32 -96.7(3) no . . . .
C6 C5 C27 C28 -97.4(3) no . . . .
C6 C5 C27 C32 85.1(3) no . . . .
C27 C5 C6 C7 179.2(2) no . . . .
C27 C5 C6 C16 -2.0(3) no . . . .
C5 C6 C7 C8 -3.2(4) no . . . .
C5 C6 C7 C17 175.2(2) no . . . .
C16 C6 C7 C8 177.9(2) no . . . .
C16 C6 C7 C17 -3.6(3) no . . . .
C6 C7 C8 C9 2.0(3) no . . . .
C6 C7 C8 C37 -179.2(2) no . . . .
C17 C7 C8 C9 -176.46(19) no . . . .
C17 C7 C8 C37 2.3(3) no . . . .
C7 C8 C9 C4 1.4(3) no . . . .
C7 C8 C9 C10 -177.8(2) no . . . .
C7 C8 C37 C38 65.3(3) no . . . .
C7 C8 C37 C42 -110.6(3) no . . . .
C9 C8 C37 C38 -116.0(3) no . . . .
C9 C8 C37 C42 68.1(3) no . . . .
C37 C8 C9 C4 -177.33(19) no . . . .
C37 C8 C9 C10 3.5(4) no . . . .
C4 C9 C10 C11 -174.1(2) no . . . .
C4 C9 C10 C15 4.3(3) no . . . .
C8 C9 C10 C11 5.1(5) no . . . .
C8 C9 C10 C15 -176.5(2) no . . . .
C9 C10 C11 C12 179.0(2) no . . . .
C9 C10 C15 C3 -3.4(3) no . . . .
C9 C10 C15 C14 178.3(2) no . . . .
C11 C10 C15 C3 175.3(2) no . . . .
C11 C10 C15 C14 -3.0(4) no . . . .
C15 C10 C11 C12 0.8(4) no . . . .
C10 C11 C12 C13 2.4(4) no . . . .
C11 C12 C13 C14 -3.4(4) no . . . .
C12 C13 C14 C15 1.2(4) no . . . .
C13 C14 C15 C3 -175.9(3) no . . . .
C13 C14 C15 C10 2.0(4) no . . . .
C18 C19 C20 C21 175.7(2) no . . . .
C18 C19 C24 C23 -177.1(2) no . . . .
C20 C19 C24 C23 0.7(4) no . . . .
C24 C19 C20 C21 -2.1(4) no . . . .
C19 C20 C21 C22 1.0(4) no . . . .
C20 C21 C22 N2 -177.2(2) no . . . .
C20 C21 C22 C23 1.4(4) no . . . .
N2 C22 C23 C24 175.8(2) no . . . .
C21 C22 C23 C24 -2.7(4) no . . . .
C22 C23 C24 C19 1.7(4) no . . . .
C5 C27 C28 C29 -178.6(4) no . . . .
C5 C27 C32 C31 179.0(3) no . . . .
C28 C27 C32 C31 1.5(6) no . . . .
C32 C27 C28 C29 -1.0(7) no . . . .
C27 C28 C29 C30 0.1(10) no . . . .
C28 C29 C30 C31 0.3(8) no . . . .
C28 C29 C30 C33 178.5(5) no . . . .
C29 C30 C31 C32 0.2(6) no . . . .
C29 C30 C33 C34 -69.6(5) no . . . .
C29 C30 C33 C35 48.7(5) no . . . .
C29 C30 C33 C36 170.2(4) no . . . .
C31 C30 C33 C34 108.4(4) no . . . .
C31 C30 C33 C35 -133.3(3) no . . . .
C31 C30 C33 C36 -11.7(5) no . . . .
C33 C30 C31 C32 -178.0(3) no . . . .
C30 C31 C32 C27 -1.1(6) no . . . .
C8 C37 C38 C39 -175.0(2) no . . . .
C8 C37 C42 C41 175.3(2) no . . . .
C38 C37 C42 C41 -0.7(4) no . . . .
C42 C37 C38 C39 1.0(4) no . . . .
C37 C38 C39 C40 -0.3(4) no . . . .
C38 C39 C40 C41 -0.7(4) no . . . .
C38 C39 C40 C43 178.8(2) no . . . .
C39 C40 C41 C42 1.0(4) no . . . .
C39 C40 C43 C44 -119.2(3) no . . . .
C39 C40 C43 C45 0.9(4) no . . . .
C39 C40 C43 C46 121.8(3) no . . . .
C41 C40 C43 C44 60.2(3) no . . . .
C41 C40 C43 C45 -179.7(2) no . . . .
C41 C40 C43 C46 -58.7(3) no . . . .
C43 C40 C41 C42 -178.5(2) no . . . .
C40 C41 C42 C37 -0.3(4) no . . . .
