#------------------------------------------------------------------------------
#$Date: 2019-08-27 09:35:33 +0300 (Tue, 27 Aug 2019) $
#$Revision: 217737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/34/7233477.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_7233477
loop_
_publ_author_name
'Jiyoung Lee'
'Katsuyuki Shizu'
'Hiroyuki Tanaka'
'Hiroko Nomura'
'Takuma Yasuda'
'Chihaya Adachi'
_publ_section_title
;
 Oxadiazole- and triazole-based highly-efficient thermally activated
 delayed fluorescence emitters for organic light-emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4599
_journal_page_last               4604
_journal_paper_doi               10.1039/C3TC30699B
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C39 H25 Cl3 N4 O3'
_chemical_formula_sum            'C39 H25 Cl3 N4 O3'
_chemical_formula_weight         704.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.65(4)
_cell_angle_beta                 95.04(4)
_cell_angle_gamma                108.88(5)
_cell_formula_units_Z            2
_cell_length_a                   7.599(5)
_cell_length_b                   7.984(5)
_cell_length_c                   27.611(15)
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      3.22
_cell_volume                     1576.0(17)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19443
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1353
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3902
_reflns_number_gt                1347
_reflns_number_total             5525
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2013-1-4599.cif
_cod_data_source_block           opera1212a
_cod_original_cell_volume        1575.9(17)
_cod_database_code               7233477
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.5103(5) 1.0464(5) 0.25103(11) 0.0830(13) Uani 1.0 2 d . . .
Cl2 Cl 0.5138(6) 0.7422(5) 0.30255(14) 0.1054(16) Uani 1.0 2 d . . .
Cl41 Cl 0.6820(6) 0.8035(8) 0.21335(16) 0.142(3) Uani 1.0 2 d . . .
O1 O 0.3030(11) 0.0797(11) 0.5034(3) 0.048(3) Uani 1.0 2 d . . .
O3 O 1.0203(9) 0.4988(9) 0.2512(3) 0.041(2) Uani 1.0 2 d . . .
O42 O 1.4181(11) 1.2002(10) -0.0036(3) 0.043(2) Uani 1.0 2 d . . .
N1 N 1.2977(13) 0.9783(13) 0.0707(3) 0.036(3) Uani 1.0 2 d . . .
N2 N 0.5202(13) 0.2175(13) 0.4299(4) 0.042(3) Uani 1.0 2 d . . .
N27 N 1.1028(15) 0.2630(13) 0.2655(4) 0.065(4) Uani 1.0 2 d . . .
N45 N 1.1877(14) 0.3430(13) 0.2236(4) 0.063(4) Uani 1.0 2 d . . .
C1 C 0.3543(17) 0.0826(15) 0.4165(4) 0.035(3) Uani 1.0 2 d . . .
C2 C 1.2799(15) 1.0427(15) -0.0145(4) 0.032(3) Uani 1.0 2 d . . .
C3 C 1.2156(15) 0.9247(16) 0.0238(4) 0.037(3) Uani 1.0 2 d . . .
C4 C 1.4282(16) 1.1418(16) 0.0836(4) 0.038(3) Uani 1.0 2 d . . .
C5 C 1.0635(15) 0.8351(15) -0.0737(4) 0.035(3) Uani 1.0 2 d . . .
C6 C 1.4843(15) 1.2581(16) 0.0433(5) 0.036(3) Uani 1.0 2 d . . .
C7 C 0.5148(16) 0.2894(15) 0.5599(4) 0.038(3) Uani 1.0 2 d . . .
C8 C 0.2368(17) 0.0147(16) 0.4570(5) 0.042(4) Uani 1.0 2 d . . .
C9 C 0.0744(16) -0.1148(15) 0.4470(4) 0.039(3) Uani 1.0 2 d . . .
C10 C 1.0716(14) 0.7695(14) 0.0102(4) 0.031(3) Uani 1.0 2 d . . .
C11 C 0.7339(16) 0.4351(15) 0.4895(4) 0.040(3) Uani 1.0 2 d . . .
C12 C 1.5134(15) 1.2103(15) 0.1284(4) 0.037(3) Uani 1.0 2 d . . .
C13 C 0.1156(17) -0.1285(15) 0.3624(4) 0.044(4) Uani 1.0 2 d . . .
C14 C 1.6454(15) 1.3746(16) 0.1390(4) 0.040(3) Uani 1.0 2 d . . .
C15 C 1.6134(16) 1.4180(16) 0.0532(4) 0.043(3) Uani 1.0 2 d . . .
C16 C 1.6975(15) 1.4873(15) 0.0998(5) 0.043(3) Uani 1.0 2 d . . .
C17 C 0.6516(16) 0.2639(15) 0.3920(4) 0.040(3) Uani 1.0 2 d . . .
C18 C 1.1219(14) 0.7528(14) 0.1819(4) 0.039(3) Uani 1.0 2 d . . .
C19 C 0.6745(18) 0.4295(15) 0.5736(4) 0.050(4) Uani 1.0 2 d . . .
C20 C 1.2558(15) 0.8490(16) 0.1092(4) 0.038(3) Uani 1.0 2 d . . .
C21 C 0.9953(16) 0.7202(15) -0.0370(4) 0.046(4) Uani 1.0 2 d . . .
C22 C 1.2034(15) 0.9906(16) -0.0607(4) 0.039(3) Uani 1.0 2 d . . .
C23 C 0.0021(16) -0.1914(16) 0.4016(5) 0.055(4) Uani 1.0 2 d . . .
C24 C 0.7594(16) 0.4158(14) 0.3217(4) 0.048(4) Uani 1.0 2 d . . .
C26 C 1.1742(14) 0.6033(15) 0.1789(4) 0.036(3) Uani 1.0 2 d . . .
C28 C 0.2829(16) 0.0050(15) 0.3720(4) 0.044(4) Uani 1.0 2 d . . .
C29 C 0.7915(16) 0.5071(15) 0.5358(5) 0.048(4) Uani 1.0 2 d . . .
C30 C 1.3107(15) 0.7018(16) 0.1059(4) 0.046(4) Uani 1.0 2 d . . .
C31 C 1.2713(14) 0.5745(15) 0.1405(4) 0.046(4) Uani 1.0 2 d . . .
C32 C 0.9118(15) 0.2246(14) 0.3574(4) 0.042(3) Uani 1.0 2 d . . .
C33 C 1.1304(15) 0.4766(16) 0.2173(4) 0.040(3) Uani 1.0 2 d . . .
C34 C 1.1585(14) 0.8777(15) 0.1461(4) 0.046(4) Uani 1.0 2 d . . .
C35 C 0.8906(14) 0.3377(14) 0.3205(4) 0.035(3) Uani 1.0 2 d . . .
C36 C 1.0142(17) 0.3626(16) 0.2803(4) 0.047(4) Uani 1.0 2 d . . .
C37 C 0.7933(16) 0.1866(15) 0.3918(4) 0.046(4) Uani 1.0 2 d . . .
C38 C 0.6394(15) 0.3793(14) 0.3561(4) 0.046(4) Uani 1.0 2 d . . .
C39 C 0.643(2) 0.9006(18) 0.2633(5) 0.090(5) Uani 1.0 2 d . . .
C43 C 0.4623(18) 0.2209(15) 0.5135(5) 0.040(3) Uani 1.0 2 d . . .
C44 C 0.5843(16) 0.2971(15) 0.4753(4) 0.034(3) Uani 1.0 2 d . . .
H5 H 1.0132 0.8052 -0.1067 0.0421 Uiso 1.0 2 calc R . .
H7 H 0.4370 0.2378 0.5844 0.0454 Uiso 1.0 2 calc R . .
H9 H 0.0033 -0.1573 0.4734 0.0471 Uiso 1.0 2 calc R . .
H10 H 1.0224 0.6925 0.0349 0.0373 Uiso 1.0 2 calc R . .
H11 H 0.8090 0.4896 0.4649 0.0482 Uiso 1.0 2 calc R . .
H12 H 1.4784 1.1378 0.1549 0.0449 Uiso 1.0 2 calc R . .
H13 H 0.0744 -0.1793 0.3301 0.0528 Uiso 1.0 2 calc R . .
H14 H 1.7003 1.4120 0.1714 0.0484 Uiso 1.0 2 calc R . .
H15 H 1.6507 1.4898 0.0267 0.0517 Uiso 1.0 2 calc R . .
H16 H 1.7850 1.6037 0.1052 0.0513 Uiso 1.0 2 calc R . .
H18 H 1.0596 0.7719 0.2089 0.0474 Uiso 1.0 2 calc R . .
H19 H 0.7073 0.4741 0.6066 0.0598 Uiso 1.0 2 calc R . .
H21 H 0.8982 0.6104 -0.0448 0.0550 Uiso 1.0 2 calc R . .
H22 H 1.2501 1.0672 -0.0857 0.0469 Uiso 1.0 2 calc R . .
H23 H -0.1166 -0.2813 0.3962 0.0662 Uiso 1.0 2 calc R . .
H24 H 0.7508 0.4978 0.2981 0.0580 Uiso 1.0 2 calc R . .
H28 H 0.3536 0.0458 0.3454 0.0526 Uiso 1.0 2 calc R . .
H29 H 0.9038 0.6042 0.5431 0.0573 Uiso 1.0 2 calc R . .
H30 H 1.3771 0.6861 0.0795 0.0549 Uiso 1.0 2 calc R . .
H31 H 1.3090 0.4723 0.1382 0.0556 Uiso 1.0 2 calc R . .
H32 H 1.0102 0.1755 0.3578 0.0501 Uiso 1.0 2 calc R . .
H34 H 1.1173 0.9779 0.1476 0.0556 Uiso 1.0 2 calc R . .
H37 H 0.8051 0.1076 0.4160 0.0556 Uiso 1.0 2 calc R . .
H38 H 0.5448 0.4334 0.3558 0.0553 Uiso 1.0 2 calc R . .
H39 H 0.7667 0.9706 0.2813 0.1075 Uiso 1.0 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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(1992, 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
C8 O1 C43 121.6(9) yes . . .
C33 O3 C36 102.3(10) yes . . .
C2 O42 C6 121.1(9) yes . . .
C3 N1 C4 123.7(10) yes . . .
C3 N1 C20 118.9(9) yes . . .
C4 N1 C20 117.3(8) yes . . .
C1 N2 C17 115.7(9) yes . . .
C1 N2 C44 126.9(10) yes . . .
C17 N2 C44 116.9(8) yes . . .
N45 N27 C36 105.7(10) yes . . .
N27 N45 C33 104.8(10) yes . . .
N2 C1 C8 115.5(9) yes . . .
N2 C1 C28 128.9(11) yes . . .
C8 C1 C28 115.6(10) yes . . .
O42 C2 C3 119.8(9) yes . . .
O42 C2 C22 121.4(10) yes . . .
C3 C2 C22 118.7(9) yes . . .
N1 C3 C2 118.1(9) yes . . .
N1 C3 C10 125.4(10) yes . . .
C2 C3 C10 116.5(10) yes . . .
N1 C4 C6 115.7(9) yes . . .
N1 C4 C12 128.7(11) yes . . .
C6 C4 C12 115.5(10) yes . . .
C21 C5 C22 118.3(9) yes . . .
O42 C6 C4 121.0(9) yes . . .
O42 C6 C15 120.1(11) yes . . .
C4 C6 C15 118.7(11) yes . . .
C19 C7 C43 123.5(11) yes . . .
O1 C8 C1 119.3(9) yes . . .
O1 C8 C9 121.5(11) yes . . .
C1 C8 C9 119.1(10) yes . . .
C8 C9 C23 124.9(12) yes . . .
C3 C10 C21 123.6(10) yes . . .
C29 C11 C44 126.7(11) yes . . .
C4 C12 C14 126.3(11) yes . . .
C23 C13 C28 119.4(10) yes . . .
C12 C14 C16 117.9(9) yes . . .
C6 C15 C16 124.8(11) yes . . .
C14 C16 C15 116.8(9) yes . . .
N2 C17 C37 118.8(10) yes . . .
N2 C17 C38 122.8(12) yes . . .
C37 C17 C38 118.4(11) yes . . .
C26 C18 C34 121.5(10) yes . . .
C7 C19 C29 117.5(10) yes . . .
N1 C20 C30 119.3(10) yes . . .
N1 C20 C34 118.8(12) yes . . .
C30 C20 C34 121.9(11) yes . . .
C5 C21 C10 118.8(9) yes . . .
C2 C22 C5 124.1(10) yes . . .
C9 C23 C13 116.5(9) yes . . .
C35 C24 C38 120.7(11) yes . . .
C18 C26 C31 120.6(10) yes . . .
C18 C26 C33 118.9(10) yes . . .
C31 C26 C33 120.5(12) yes . . .
C1 C28 C13 124.6(11) yes . . .
C11 C29 C19 117.3(9) yes . . .
C20 C30 C31 121.5(11) yes . . .
C26 C31 C30 117.3(12) yes . . .
C35 C32 C37 120.1(12) yes . . .
O3 C33 N45 113.7(10) yes . . .
O3 C33 C26 119.0(12) yes . . .
N45 C33 C26 127.3(11) yes . . .
C18 C34 C20 117.3(12) yes . . .
C24 C35 C32 119.8(10) yes . . .
C24 C35 C36 121.9(11) yes . . .
C32 C35 C36 118.3(11) yes . . .
O3 C36 N27 113.4(10) yes . . .
O3 C36 C35 117.2(12) yes . . .
N27 C36 C35 129.1(11) yes . . .
C17 C37 C32 119.8(11) yes . . .
C17 C38 C24 121.1(12) yes . . .
Cl1 C39 Cl2 105.6(9) yes . . .
Cl1 C39 Cl41 113.2(8) yes . . .
Cl2 C39 Cl41 111.8(8) yes . . .
O1 C43 C7 119.4(11) yes . . .
O1 C43 C44 121.7(10) yes . . .
C7 C43 C44 118.8(10) yes . . .
N2 C44 C11 129.6(11) yes . . .
N2 C44 C43 114.4(9) yes . . .
C11 C44 C43 116.0(10) yes . . .
C21 C5 H5 120.842 no . . .
C22 C5 H5 120.845 no . . .
C19 C7 H7 118.254 no . . .
C43 C7 H7 118.263 no . . .
C8 C9 H9 117.559 no . . .
C23 C9 H9 117.540 no . . .
C3 C10 H10 118.216 no . . .
C21 C10 H10 118.230 no . . .
C29 C11 H11 116.642 no . . .
C44 C11 H11 116.647 no . . .
C4 C12 H12 116.866 no . . .
C14 C12 H12 116.882 no . . .
C23 C13 H13 120.314 no . . .
C28 C13 H13 120.322 no . . .
C12 C14 H14 121.063 no . . .
C16 C14 H14 121.078 no . . .
C6 C15 H15 117.582 no . . .
C16 C15 H15 117.576 no . . .
C14 C16 H16 121.615 no . . .
C15 C16 H16 121.619 no . . .
C26 C18 H18 119.248 no . . .
C34 C18 H18 119.245 no . . .
C7 C19 H19 121.233 no . . .
C29 C19 H19 121.232 no . . .
C5 C21 H21 120.616 no . . .
C10 C21 H21 120.601 no . . .
C2 C22 H22 117.975 no . . .
C5 C22 H22 117.974 no . . .
C9 C23 H23 121.774 no . . .
C13 C23 H23 121.766 no . . .
C35 C24 H24 119.645 no . . .
C38 C24 H24 119.660 no . . .
C1 C28 H28 117.724 no . . .
C13 C28 H28 117.720 no . . .
C11 C29 H29 121.340 no . . .
C19 C29 H29 121.335 no . . .
C20 C30 H30 119.274 no . . .
C31 C30 H30 119.274 no . . .
C26 C31 H31 121.345 no . . .
C30 C31 H31 121.361 no . . .
C35 C32 H32 119.928 no . . .
C37 C32 H32 119.932 no . . .
C18 C34 H34 121.358 no . . .
C20 C34 H34 121.367 no . . .
C17 C37 H37 120.112 no . . .
C32 C37 H37 120.110 no . . .
C17 C38 H38 119.463 no . . .
C24 C38 H38 119.454 no . . .
Cl1 C39 H39 108.666 no . . .
Cl2 C39 H39 108.658 no . . .
Cl41 C39 H39 108.670 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
Cl1 C39 1.794(18) yes . .
Cl2 C39 1.791(14) yes . .
Cl41 C39 1.656(16) yes . .
O1 C8 1.359(14) yes . .
O1 C43 1.362(13) yes . .
O3 C33 1.354(14) yes . .
O3 C36 1.361(14) yes . .
O42 C2 1.358(12) yes . .
O42 C6 1.358(14) yes . .
N1 C3 1.380(14) yes . .
N1 C4 1.374(14) yes . .
N1 C20 1.484(14) yes . .
N2 C1 1.379(13) yes . .
N2 C17 1.481(15) yes . .
N2 C44 1.366(14) yes . .
N27 N45 1.440(14) yes . .
N27 C36 1.275(19) yes . .
N45 C33 1.287(18) yes . .
C1 C8 1.496(17) yes . .
C1 C28 1.345(15) yes . .
C2 C3 1.447(16) yes . .
C2 C22 1.349(15) yes . .
C3 C10 1.377(14) yes . .
C4 C6 1.472(17) yes . .
C4 C12 1.355(15) yes . .
C5 C21 1.404(15) yes . .
C5 C22 1.362(14) yes . .
C6 C15 1.338(15) yes . .
C7 C19 1.372(15) yes . .
C7 C43 1.352(15) yes . .
C8 C9 1.329(14) yes . .
C9 C23 1.364(16) yes . .
C10 C21 1.372(15) yes . .
C11 C29 1.360(16) yes . .
C11 C44 1.321(14) yes . .
C12 C14 1.374(14) yes . .
C13 C23 1.445(17) yes . .
C13 C28 1.368(14) yes . .
C14 C16 1.427(16) yes . .
C15 C16 1.398(16) yes . .
C17 C37 1.404(19) yes . .
C17 C38 1.390(16) yes . .
C18 C26 1.377(18) yes . .
C18 C34 1.405(15) yes . .
C19 C29 1.451(17) yes . .
C20 C30 1.372(19) yes . .
C20 C34 1.368(16) yes . .
C24 C35 1.338(19) yes . .
C24 C38 1.346(16) yes . .
C26 C31 1.396(16) yes . .
C26 C33 1.472(16) yes . .
C30 C31 1.395(16) yes . .
C32 C35 1.414(16) yes . .
C32 C37 1.339(16) yes . .
C35 C36 1.494(16) yes . .
C43 C44 1.478(17) yes . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 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 N2 2.758(12) no . .
O3 C18 2.799(12) no . .
O3 C24 2.840(13) no . .
O42 N1 2.771(12) no . .
N27 C32 3.007(15) no . .
N45 C31 2.969(15) no . .
C1 C23 2.843(15) no . .
C1 C37 3.305(17) no . .
C1 C38 3.261(15) no . .
C1 C43 2.815(16) no . .
C2 C4 2.827(15) no . .
C2 C15 3.582(15) no . .
C2 C21 2.786(14) no . .
C3 C5 2.811(15) no . .
C3 C6 2.784(15) no . .
C3 C30 3.099(17) no . .
C3 C34 3.458(16) no . .
C4 C16 2.848(15) no . .
C4 C30 3.422(18) no . .
C4 C34 3.109(15) no . .
C6 C14 2.811(15) no . .
C7 C8 3.597(15) no . .
C7 C11 2.710(16) no . .
C8 C13 2.776(15) no . .
C8 C44 2.857(15) no . .
C9 C28 2.724(17) no . .
C9 C43 3.592(15) no . .
C10 C20 2.911(14) no . .
C10 C22 2.711(15) no . .
C10 C30 3.232(16) no . .
C11 C17 2.907(15) no . .
C11 C37 3.451(17) no . .
C12 C15 2.700(16) no . .
C12 C20 2.917(15) no . .
C12 C34 3.200(14) no . .
C17 C28 2.888(14) no . .
C17 C35 2.747(16) no . .
C18 C30 2.737(16) no . .
C19 C44 2.826(16) no . .
C20 C26 2.752(16) no . .
C24 C37 2.753(16) no . .
C26 C36 3.522(16) no . .
C28 C38 3.392(14) no . .
C29 C43 2.794(15) no . .
C31 C34 2.822(19) no . .
C32 C38 2.731(18) no . .
C33 C35 3.529(15) no . .
C37 C44 3.171(18) no . .
C38 C44 3.411(15) no . .
Cl1 C18 3.482(10) no . 1_455
Cl1 C24 3.391(11) no . 1_565
Cl1 C35 3.444(10) no . 1_565
Cl41 C31 3.481(10) no . 1_455
O1 N2 3.565(14) no . 2_656
O1 C9 3.371(16) no . 2_556
O1 C43 3.466(18) no . 2_656
O1 C44 3.436(17) no . 2_656
O42 N1 3.561(14) no . 2_875
O42 C2 3.465(16) no . 2_875
O42 C3 3.330(16) no . 2_875
O42 C15 3.447(16) no . 2_885
O42 C30 3.598(14) no . 2_875
N1 O42 3.561(14) no . 2_875
N1 C5 3.526(17) no . 2_775
N2 O1 3.565(14) no . 2_656
N2 C19 3.581(19) no . 2_666
C1 C7 3.484(19) no . 2_656
C2 O42 3.465(16) no . 2_875
C2 C6 3.540(19) no . 2_875
C2 C10 3.469(18) no . 2_775
C2 C21 3.593(19) no . 2_775
C3 O42 3.330(16) no . 2_875
C4 C22 3.397(19) no . 2_875
C5 N1 3.526(17) no . 2_775
C6 C2 3.540(19) no . 2_875
C6 C22 3.56(2) no . 2_875
C7 C1 3.484(19) no . 2_656
C7 C8 3.57(2) no . 2_656
C7 C11 3.561(19) no . 2_666
C8 C7 3.57(2) no . 2_656
C8 C43 3.46(2) no . 2_656
C9 O1 3.371(16) no . 2_556
C10 C2 3.469(18) no . 2_775
C10 C22 3.595(18) no . 2_775
C11 C7 3.561(19) no . 2_666
C11 C43 3.52(2) no . 2_666
C15 O42 3.447(16) no . 2_885
C15 C21 3.548(19) no . 2_875
C18 Cl1 3.482(10) no . 1_655
C19 N2 3.581(19) no . 2_666
C19 C23 3.60(2) no . 2_656
C19 C44 3.60(2) no . 2_666
C21 C2 3.593(19) no . 2_775
C21 C15 3.548(19) no . 2_875
C22 C4 3.397(19) no . 2_875
C22 C6 3.56(2) no . 2_875
C22 C10 3.595(18) no . 2_775
C23 C19 3.60(2) no . 2_656
C24 Cl1 3.391(11) no . 1_545
C29 C43 3.57(2) no . 2_666
C30 O42 3.598(14) no . 2_875
C31 Cl41 3.481(10) no . 1_655
C32 C39 3.588(16) no . 1_545
C35 Cl1 3.444(10) no . 1_545
C39 C32 3.588(16) no . 1_565
C43 O1 3.466(18) no . 2_656
C43 C8 3.46(2) no . 2_656
C43 C11 3.52(2) no . 2_666
C43 C29 3.57(2) no . 2_666
C44 O1 3.436(17) no . 2_656
C44 C19 3.60(2) no . 2_666
O1 H7 2.4957 no . .
O1 H9 2.4988 no . .
O3 H18 2.4487 no . .
O3 H24 2.5155 no . .
O42 H15 2.4810 no . .
O42 H22 2.5230 no . .
N1 H10 2.6420 no . .
N1 H12 2.6538 no . .
N1 H30 2.6040 no . .
N1 H34 2.6239 no . .
N2 H11 2.6253 no . .
N2 H28 2.6623 no . .
N2 H37 2.6385 no . .
N2 H38 2.6924 no . .
N27 H32 2.7527 no . .
N45 H31 2.7174 no . .
C1 H9 3.2940 no . .
C1 H13 3.2446 no . .
C1 H37 3.3677 no . .
C1 H38 3.2901 no . .
C2 H5 3.2435 no . .
C2 H10 3.2637 no . .
C3 H21 3.2729 no . .
C3 H22 3.2624 no . .
C3 H30 2.9734 no . .
C4 H14 3.2779 no . .
C4 H15 3.2749 no . .
C4 H30 3.5289 no . .
C4 H34 3.0463 no . .
C5 H10 3.2426 no . .
C6 H12 3.2538 no . .
C6 H16 3.2732 no . .
C7 H29 3.2816 no . .
C8 H23 3.2388 no . .
C8 H28 3.2738 no . .
C9 H13 3.2522 no . .
C10 H5 3.2539 no . .
C10 H30 3.1272 no . .
C11 H19 3.2683 no . .
C11 H37 3.4722 no . .
C12 H16 3.2690 no . .
C12 H34 3.0830 no . .
C13 H9 3.2478 no . .
C14 H15 3.2605 no . .
C15 H14 3.2773 no . .
C16 H12 3.2482 no . .
C17 H11 2.5891 no . .
C17 H24 3.2379 no . .
C17 H28 2.5728 no . .
C17 H32 3.2363 no . .
C18 H12 3.5276 no . .
C18 H31 3.2713 no . .
C19 H11 3.2539 no . .
C20 H10 2.5863 no . .
C20 H12 2.5896 no . .
C20 H18 3.2257 no . .
C20 H31 3.2733 no . .
C21 H22 3.2287 no . .
C22 H21 3.2383 no . .
C23 H28 3.2791 no . .
C24 H32 3.2331 no . .
C26 H30 3.2455 no . .
C26 H34 3.2860 no . .
C28 H23 3.2925 no . .
C28 H38 3.4204 no . .
C29 H7 3.2750 no . .
C30 H10 2.7891 no . .
C30 H12 3.4824 no . .
C30 H34 3.2546 no . .
C31 H18 3.2609 no . .
C32 H24 3.2426 no . .
C33 H18 2.5946 no . .
C33 H31 2.6765 no . .
C34 H10 3.2982 no . .
C34 H12 2.6235 no . .
C34 H30 3.2411 no . .
C35 H37 3.2499 no . .
C35 H38 3.1846 no . .
C36 H24 2.6369 no . .
C36 H32 2.6437 no . .
C37 H11 3.0708 no . .
C37 H28 3.2865 no . .
C37 H38 3.2603 no . .
C38 H11 3.1459 no . .
C38 H28 2.8275 no . .
C38 H37 3.2621 no . .
C43 H11 3.2362 no . .
C43 H19 3.2529 no . .
C44 H7 3.2965 no . .
C44 H29 3.2389 no . .
C44 H37 3.1266 no . .
C44 H38 3.5235 no . .
H5 H21 2.3751 no . .
H5 H22 2.2947 no . .
H7 H19 2.3147 no . .
H9 H23 2.3037 no . .
H10 H21 2.3057 no . .
H10 H30 2.8791 no . .
H11 H29 2.2811 no . .
H11 H37 3.2901 no . .
H11 H38 3.4038 no . .
H12 H14 2.2943 no . .
H12 H34 2.6116 no . .
H13 H23 2.4249 no . .
H13 H28 2.2893 no . .
H14 H16 2.4157 no . .
H15 H16 2.3367 no . .
H18 H34 2.3637 no . .
H19 H29 2.4381 no . .
H24 H38 2.2834 no . .
H28 H38 2.9557 no . .
H30 H31 2.3542 no . .
H32 H37 2.2902 no . .
Cl1 H12 2.7837 no . 1_455
Cl1 H18 3.4901 no . 1_455
Cl1 H28 2.9589 no . 1_565
Cl2 H7 3.1053 no . 2_666
Cl2 H19 3.3482 no . 2_666
Cl2 H24 3.0600 no . .
Cl2 H28 3.2794 no . 1_565
Cl2 H38 2.9694 no . .
Cl41 H14 3.3507 no . 1_445
Cl41 H18 2.9735 no . .
Cl41 H24 3.5564 no . .
O1 H9 2.7172 no . 2_556
O1 H29 3.5897 no . 2_666
O1 H37 2.7520 no . 2_656
O3 H13 3.2183 no . 1_665
O3 H14 3.0208 no . 1_445
O42 H15 2.7699 no . 2_885
O42 H21 3.5565 no . 2_775
O42 H30 2.7206 no . 2_875
N1 H5 3.5367 no . 2_775
N1 H22 3.5605 no . 2_875
N2 H19 3.5566 no . 2_666
N27 H39 2.9258 no . 1_545
N45 H5 3.4471 no . 2_765
N45 H34 3.4093 no . 1_545
C1 H7 3.4183 no . 2_656
C1 H32 3.2544 no . 1_455
C2 H30 3.4777 no . 2_875
C4 H22 3.3738 no . 2_875
C4 H31 3.4073 no . 1_565
C5 H31 3.4019 no . 2_765
C5 H34 3.0474 no . 2_775
C6 H15 3.1699 no . 2_885
C6 H21 3.3980 no . 2_775
C7 H11 3.4955 no . 2_666
C7 H23 3.3392 no . 2_556
C7 H37 3.4377 no . 2_656
C7 H38 3.3249 no . 2_666
C8 H9 3.1866 no . 2_556
C8 H29 3.5353 no . 2_666
C8 H32 3.5931 no . 1_455
C9 H9 3.2694 no . 2_556
C9 H11 3.2294 no . 1_445
C9 H29 3.5804 no . 1_445
C9 H32 3.5378 no . 1_455
C9 H37 3.1939 no . 1_455
C10 H15 3.3338 no . 1_445
C10 H15 3.5862 no . 2_875
C10 H16 3.5646 no . 1_445
C10 H21 3.2773 no . 2_765
C11 H9 3.3037 no . 1_665
C11 H9 3.5483 no . 2_656
C11 H11 3.4422 no . 2_766
C11 H23 3.5002 no . 1_665
C11 H29 3.0773 no . 2_766
C12 H22 3.5109 no . 2_875
C12 H31 3.0008 no . 1_565
C13 H19 3.5353 no . 2_656
C13 H32 2.7932 no . 1_455
C14 H5 3.5112 no . 2_875
C14 H31 2.9027 no . 1_565
C15 H10 3.2638 no . 1_665
C15 H15 3.1165 no . 2_885
C15 H30 3.3100 no . 1_565
C15 H31 3.5463 no . 1_565
C16 H10 3.2134 no . 1_665
C16 H22 3.4864 no . 2_885
C16 H30 3.3281 no . 1_565
C16 H31 3.1897 no . 1_565
C17 H23 3.4790 no . 1_665
C17 H29 3.5021 no . 2_766
C18 H14 3.4496 no . 1_445
C18 H16 3.0648 no . 1_445
C19 H38 3.0664 no . 2_666
C20 H16 3.4689 no . 1_445
C21 H10 3.2562 no . 2_765
C21 H15 3.3488 no . 1_445
C21 H15 3.5970 no . 2_875
C21 H31 3.4388 no . 2_765
C22 H10 3.5737 no . 2_775
C22 H16 3.4746 no . 2_885
C22 H30 3.4835 no . 2_875
C22 H34 3.3417 no . 2_775
C23 H7 3.2947 no . 2_556
C23 H11 3.1590 no . 1_445
C23 H32 3.1849 no . 1_455
C23 H37 3.2330 no . 1_455
C24 H13 3.3296 no . 1_665
C24 H23 2.9767 no . 1_665
C26 H5 3.5708 no . 2_765
C26 H14 3.4110 no . 1_445
C26 H16 3.4403 no . 1_445
C28 H7 3.4773 no . 2_656
C28 H32 2.8305 no . 1_455
C29 H9 3.2719 no . 1_665
C29 H11 3.0294 no . 2_766
C30 H21 2.8815 no . 2_765
C30 H22 3.3549 no . 2_875
C31 H5 3.1581 no . 2_765
C31 H21 2.9615 no . 2_765
C32 H19 3.1631 no . 2_766
C32 H29 3.0409 no . 2_766
C32 H39 2.7647 no . 1_545
C33 H14 3.2699 no . 1_445
C34 H5 3.3682 no . 2_775
C34 H16 3.0654 no . 1_445
C34 H22 3.5553 no . 2_775
C35 H19 3.3801 no . 2_766
C35 H39 2.9151 no . 1_545
C36 H19 3.5720 no . 2_766
C36 H39 3.0883 no . 1_545
C37 H7 3.3869 no . 2_656
C37 H29 2.8165 no . 2_766
C37 H39 3.4182 no . 1_545
C38 H19 3.4306 no . 2_666
C38 H23 2.8673 no . 1_665
C43 H9 3.4616 no . 2_556
C43 H37 3.5121 no . 2_656
H5 N1 3.5367 no . 2_775
H5 N45 3.4471 no . 2_765
H5 C14 3.5112 no . 2_875
H5 C26 3.5708 no . 2_765
H5 C31 3.1581 no . 2_765
H5 C34 3.3682 no . 2_775
H5 H31 2.7679 no . 2_765
H5 H34 2.5063 no . 2_775
H7 Cl2 3.1053 no . 2_666
H7 C1 3.4183 no . 2_656
H7 C23 3.2947 no . 2_556
H7 C28 3.4773 no . 2_656
H7 C37 3.3869 no . 2_656
H7 H9 3.4299 no . 2_556
H7 H11 3.5265 no . 2_666
H7 H23 2.6650 no . 2_556
H7 H37 2.7753 no . 2_656
H7 H38 3.0192 no . 2_666
H9 O1 2.7172 no . 2_556
H9 C8 3.1866 no . 2_556
H9 C9 3.2694 no . 2_556
H9 C11 3.3037 no . 1_445
H9 C11 3.5483 no . 2_656
H9 C29 3.2719 no . 1_445
H9 C43 3.4616 no . 2_556
H9 H7 3.4299 no . 2_556
H9 H9 2.8909 no . 2_556
H9 H11 2.7184 no . 1_445
H9 H29 2.7273 no . 1_445
H9 H37 3.3292 no . 1_455
H9 H37 3.2221 no . 2_656
H10 C15 3.2638 no . 1_445
H10 C16 3.2134 no . 1_445
H10 C21 3.2562 no . 2_765
H10 C22 3.5737 no . 2_775
H10 H10 3.4849 no . 2_765
H10 H15 2.7488 no . 1_445
H10 H16 2.7181 no . 1_445
H10 H21 2.6901 no . 2_765
H10 H22 3.5858 no . 2_775
H11 C7 3.4955 no . 2_666
H11 C9 3.2294 no . 1_665
H11 C11 3.4422 no . 2_766
H11 C23 3.1590 no . 1_665
H11 C29 3.0294 no . 2_766
H11 H7 3.5265 no . 2_666
H11 H9 2.7184 no . 1_665
H11 H11 3.3006 no . 2_766
H11 H23 2.6432 no . 1_665
H11 H29 2.5509 no . 2_766
H12 Cl1 2.7837 no . 1_655
H12 H31 3.3464 no . 1_565
H13 O3 3.2183 no . 1_445
H13 C24 3.3296 no . 1_445
H13 H18 3.3475 no . 1_445
H13 H24 2.9764 no . 1_445
H13 H32 3.1115 no . 1_455
H13 H39 3.1738 no . 1_445
H14 Cl41 3.3507 no . 1_665
H14 O3 3.0208 no . 1_665
H14 C18 3.4496 no . 1_665
H14 C26 3.4110 no . 1_665
H14 C33 3.2699 no . 1_665
H14 H18 3.3219 no . 1_665
H14 H24 3.5078 no . 1_665
H14 H31 3.2236 no . 1_565
H15 O42 2.7699 no . 2_885
H15 C6 3.1699 no . 2_885
H15 C10 3.3338 no . 1_665
H15 C10 3.5862 no . 2_875
H15 C15 3.1165 no . 2_885
H15 C21 3.3488 no . 1_665
H15 C21 3.5970 no . 2_875
H15 H10 2.7488 no . 1_665
H15 H15 2.6661 no . 2_885
H15 H21 2.8194 no . 1_665
H15 H30 3.3781 no . 1_565
H15 H30 3.1733 no . 2_875
H16 C10 3.5646 no . 1_665
H16 C18 3.0648 no . 1_665
H16 C20 3.4689 no . 1_665
H16 C22 3.4746 no . 2_885
H16 C26 3.4403 no . 1_665
H16 C34 3.0654 no . 1_665
H16 H10 2.7181 no . 1_665
H16 H18 3.3575 no . 1_665
H16 H22 2.7885 no . 2_885
H16 H30 3.3918 no . 1_565
H16 H34 3.3277 no . 1_665
H18 Cl1 3.4901 no . 1_655
H18 Cl41 2.9735 no . .
H18 H13 3.3475 no . 1_665
H18 H14 3.3219 no . 1_445
H18 H16 3.3575 no . 1_445
H19 Cl2 3.3482 no . 2_666
H19 N2 3.5566 no . 2_666
H19 C13 3.5353 no . 2_656
H19 C32 3.1631 no . 2_766
H19 C35 3.3801 no . 2_766
H19 C36 3.5720 no . 2_766
H19 C38 3.4306 no . 2_666
H19 H32 2.9973 no . 2_766
H19 H38 2.5520 no . 2_666
H21 O42 3.5565 no . 2_775
H21 C6 3.3980 no . 2_775
H21 C10 3.2773 no . 2_765
H21 C30 2.8815 no . 2_765
H21 C31 2.9615 no . 2_765
H21 H10 2.6901 no . 2_765
H21 H15 2.8194 no . 1_445
H21 H30 2.6851 no . 2_765
H21 H31 2.8417 no . 2_765
H22 N1 3.5605 no . 2_875
H22 C4 3.3738 no . 2_875
H22 C12 3.5109 no . 2_875
H22 C16 3.4864 no . 2_885
H22 C30 3.3549 no . 2_875
H22 C34 3.5553 no . 2_775
H22 H10 3.5858 no . 2_775
H22 H16 2.7885 no . 2_885
H22 H30 2.8668 no . 2_875
H22 H34 3.0536 no . 2_775
H23 C7 3.3392 no . 2_556
H23 C11 3.5002 no . 1_445
H23 C17 3.4790 no . 1_445
H23 C24 2.9767 no . 1_445
H23 C38 2.8673 no . 1_445
H23 H7 2.6650 no . 2_556
H23 H11 2.6432 no . 1_445
H23 H24 3.0905 no . 1_445
H23 H37 3.3826 no . 1_455
H23 H38 2.9343 no . 1_445
H24 Cl2 3.0600 no . .
H24 Cl41 3.5564 no . .
H24 H13 2.9764 no . 1_665
H24 H14 3.5078 no . 1_445
H24 H23 3.0905 no . 1_665
H28 Cl1 2.9589 no . 1_545
H28 Cl2 3.2794 no . 1_545
H28 H32 3.1437 no . 1_455
H29 O1 3.5897 no . 2_666
H29 C8 3.5353 no . 2_666
H29 C9 3.5804 no . 1_665
H29 C11 3.0773 no . 2_766
H29 C17 3.5021 no . 2_766
H29 C32 3.0409 no . 2_766
H29 C37 2.8165 no . 2_766
H29 H9 2.7273 no . 1_665
H29 H11 2.5509 no . 2_766
H29 H29 3.5393 no . 2_766
H29 H32 3.1094 no . 2_766
H29 H37 2.7537 no . 2_766
H30 O42 2.7206 no . 2_875
H30 C2 3.4777 no . 2_875
H30 C15 3.3100 no . 1_545
H30 C16 3.3281 no . 1_545
H30 C22 3.4835 no . 2_875
H30 H15 3.3781 no . 1_545
H30 H15 3.1733 no . 2_875
H30 H16 3.3918 no . 1_545
H30 H21 2.6851 no . 2_765
H30 H22 2.8668 no . 2_875
H31 C4 3.4073 no . 1_545
H31 C5 3.4019 no . 2_765
H31 C12 3.0008 no . 1_545
H31 C14 2.9027 no . 1_545
H31 C15 3.5463 no . 1_545
H31 C16 3.1897 no . 1_545
H31 C21 3.4388 no . 2_765
H31 H5 2.7679 no . 2_765
H31 H12 3.3464 no . 1_545
H31 H14 3.2236 no . 1_545
H31 H21 2.8417 no . 2_765
H32 C1 3.2544 no . 1_655
H32 C8 3.5931 no . 1_655
H32 C9 3.5378 no . 1_655
H32 C13 2.7932 no . 1_655
H32 C23 3.1849 no . 1_655
H32 C28 2.8305 no . 1_655
H32 H13 3.1115 no . 1_655
H32 H19 2.9973 no . 2_766
H32 H28 3.1437 no . 1_655
H32 H29 3.1094 no . 2_766
H32 H39 2.7787 no . 1_545
H34 N45 3.4093 no . 1_565
H34 C5 3.0474 no . 2_775
H34 C22 3.3417 no . 2_775
H34 H5 2.5063 no . 2_775
H34 H16 3.3277 no . 1_445
H34 H22 3.0536 no . 2_775
H37 O1 2.7520 no . 2_656
H37 C7 3.4377 no . 2_656
H37 C9 3.1939 no . 1_655
H37 C23 3.2330 no . 1_655
H37 C43 3.5121 no . 2_656
H37 H7 2.7753 no . 2_656
H37 H9 3.3292 no . 1_655
H37 H9 3.2221 no . 2_656
H37 H23 3.3826 no . 1_655
H37 H29 2.7537 no . 2_766
H38 Cl2 2.9694 no . .
H38 C7 3.3249 no . 2_666
H38 C19 3.0664 no . 2_666
H38 H7 3.0192 no . 2_666
H38 H19 2.5520 no . 2_666
H38 H23 2.9343 no . 1_665
H39 N27 2.9258 no . 1_565
H39 C32 2.7647 no . 1_565
H39 C35 2.9151 no . 1_565
H39 C36 3.0883 no . 1_565
H39 C37 3.4182 no . 1_565
H39 H13 3.1738 no . 1_665
H39 H32 2.7787 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
C8 O1 C43 C7 174.9(11) no . . . .
C8 O1 C43 C44 -7.7(19) no . . . .
C43 O1 C8 C1 8.7(18) no . . . .
C43 O1 C8 C9 -175.1(11) no . . . .
C33 O3 C36 N27 -2.3(10) no . . . .
C33 O3 C36 C35 -175.6(7) no . . . .
C36 O3 C33 N45 0.1(10) no . . . .
C36 O3 C33 C26 -178.9(7) no . . . .
C2 O42 C6 C4 8.8(17) no . . . .
C2 O42 C6 C15 -176.4(11) no . . . .
C6 O42 C2 C3 -6.9(17) no . . . .
C6 O42 C2 C22 174.8(11) no . . . .
C3 N1 C4 C6 -2.6(18) no . . . .
C3 N1 C4 C12 177.9(12) no . . . .
C4 N1 C3 C2 4.3(18) no . . . .
C4 N1 C3 C10 -173.3(12) no . . . .
C3 N1 C20 C30 64.4(13) no . . . .
C3 N1 C20 C34 -113.8(11) no . . . .
C20 N1 C3 C2 -170.5(10) no . . . .
C20 N1 C3 C10 11.9(19) no . . . .
C4 N1 C20 C30 -110.8(11) no . . . .
C4 N1 C20 C34 71.1(13) no . . . .
C20 N1 C4 C6 172.3(10) no . . . .
C20 N1 C4 C12 -7(2) no . . . .
C1 N2 C17 C37 -95.0(12) no . . . .
C1 N2 C17 C38 84.1(13) no . . . .
C17 N2 C1 C8 169.8(10) no . . . .
C17 N2 C1 C28 -11.0(19) no . . . .
C1 N2 C44 C11 -174.2(12) no . . . .
C1 N2 C44 C43 2.9(19) no . . . .
C44 N2 C1 C8 -1.8(19) no . . . .
C44 N2 C1 C28 177.3(12) no . . . .
C17 N2 C44 C11 14(2) no . . . .
C17 N2 C44 C43 -168.7(10) no . . . .
C44 N2 C17 C37 77.5(13) no . . . .
C44 N2 C17 C38 -103.3(12) no . . . .
N45 N27 C36 O3 3.3(11) no . . . .
N45 N27 C36 C35 175.7(9) no . . . .
C36 N27 N45 C33 -3.0(10) no . . . .
N27 N45 C33 O3 1.8(10) no . . . .
N27 N45 C33 C26 -179.3(8) no . . . .
N2 C1 C8 O1 -4.0(18) no . . . .
N2 C1 C8 C9 179.7(11) no . . . .
N2 C1 C28 C13 -179.7(12) no . . . .
C8 C1 C28 C13 -1(2) no . . . .
C28 C1 C8 O1 176.7(12) no . . . .
C28 C1 C8 C9 0.4(19) no . . . .
O42 C2 C3 N1 0.5(18) no . . . .
O42 C2 C3 C10 178.2(10) no . . . .
O42 C2 C22 C5 -179.3(11) no . . . .
C3 C2 C22 C5 2(2) no . . . .
C22 C2 C3 N1 178.8(11) no . . . .
C22 C2 C3 C10 -3.4(18) no . . . .
N1 C3 C10 C21 -179.2(11) no . . . .
C2 C3 C10 C21 3.2(19) no . . . .
N1 C4 C6 O42 -4.0(18) no . . . .
N1 C4 C6 C15 -178.8(11) no . . . .
N1 C4 C12 C14 179.1(12) no . . . .
C6 C4 C12 C14 -0(2) no . . . .
C12 C4 C6 O42 175.7(11) no . . . .
C12 C4 C6 C15 0.8(18) no . . . .
C21 C5 C22 C2 -1(2) no . . . .
C22 C5 C21 C10 0.3(19) no . . . .
O42 C6 C15 C16 -176.8(11) no . . . .
C4 C6 C15 C16 -2(2) no . . . .
C19 C7 C43 O1 178.9(12) no . . . .
C19 C7 C43 C44 1(2) no . . . .
C43 C7 C19 C29 0(2) no . . . .
O1 C8 C9 C23 -177.4(11) no . . . .
C1 C8 C9 C23 -1(2) no . . . .
C8 C9 C23 C13 2(2) no . . . .
C3 C10 C21 C5 -2(2) no . . . .
C29 C11 C44 N2 -179.2(13) no . . . .
C29 C11 C44 C43 4(2) no . . . .
C44 C11 C29 C19 -2(2) no . . . .
C4 C12 C14 C16 1(2) no . . . .
C23 C13 C28 C1 1(2) no . . . .
C28 C13 C23 C9 -2.0(19) no . . . .
C12 C14 C16 C15 -2.1(18) no . . . .
C6 C15 C16 C14 3(2) no . . . .
N2 C17 C37 C32 179.0(8) no . . . .
N2 C17 C38 C24 -178.8(8) no . . . .
C37 C17 C38 C24 0.4(14) no . . . .
C38 C17 C37 C32 -0.2(14) no . . . .
C26 C18 C34 C20 -2.9(13) no . . . .
C34 C18 C26 C31 2.1(13) no . . . .
C34 C18 C26 C33 -179.5(8) no . . . .
C7 C19 C29 C11 0.1(19) no . . . .
N1 C20 C30 C31 -178.7(7) no . . . .
N1 C20 C34 C18 -179.8(7) no . . . .
C30 C20 C34 C18 2.1(13) no . . . .
C34 C20 C30 C31 -0.6(14) no . . . .
C35 C24 C38 C17 1.9(14) no . . . .
C38 C24 C35 C32 -4.2(14) no . . . .
C38 C24 C35 C36 174.3(8) no . . . .
C18 C26 C31 C30 -0.5(13) no . . . .
C18 C26 C33 O3 8.0(13) no . . . .
C18 C26 C33 N45 -170.8(9) no . . . .
C31 C26 C33 O3 -173.5(8) no . . . .
C31 C26 C33 N45 7.6(14) no . . . .
C33 C26 C31 C30 -178.9(8) no . . . .
C20 C30 C31 C26 -0.3(13) no . . . .
C35 C32 C37 C17 -2.0(14) no . . . .
C37 C32 C35 C24 4.3(13) no . . . .
C37 C32 C35 C36 -174.2(8) no . . . .
C24 C35 C36 O3 15.2(13) no . . . .
C24 C35 C36 N27 -156.9(10) no . . . .
C32 C35 C36 O3 -166.3(8) no . . . .
C32 C35 C36 N27 21.6(15) no . . . .
O1 C43 C44 N2 1.8(18) no . . . .
O1 C43 C44 C11 179.3(11) no . . . .
C7 C43 C44 N2 179.3(12) no . . . .
C7 C43 C44 C11 -3.2(19) no . . . .
