#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:45:36 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/73/7157396.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_7157396
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         'C55 H46 Cl3 N3'
_chemical_formula_sum            'C55 H46 Cl3 N3'
_chemical_formula_weight         855.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-06-03 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                74.57(2)
_cell_angle_beta                 84.71(2)
_cell_angle_gamma                81.550(16)
_cell_formula_units_Z            2
_cell_length_a                   9.2808(17)
_cell_length_b                   15.164(2)
_cell_length_c                   16.814(4)
_cell_measurement_reflns_used    1661
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      30.70
_cell_volume                     2252.7(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.953
_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  0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23010
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.502
_diffrn_reflns_theta_min         6.015
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2312
_reflns_number_gt                5194
_reflns_number_total             7909
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9ob02706h2.cif
_cod_data_source_block           kiji_NPh2_CN2_02_
_cod_depositor_comments
'Adding full bibliography for 7157394--7157405.cif.'
_cod_database_code               7157396
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl59 Cl 0.2650(5) 0.6523(3) 0.4227(4) 0.1294(18) Uani 0.441(4) 2 d . . .
Cl60 Cl 0.5389(6) 0.5658(3) 0.3612(3) 0.141(3) Uani 0.441(4) 2 d . . .
Cl61 Cl 0.5342(3) 0.66343(16) 0.48584(18) 0.0586(8) Uani 0.441(4) 2 d . . .
Cl63 Cl 0.3887(5) 0.65219(19) 0.3369(3) 0.166(3) Uani 0.559(4) 2 d . . .
Cl64 Cl 0.6450(5) 0.5655(5) 0.4137(3) 0.211(3) Uani 0.559(4) 2 d . . .
Cl65 Cl 0.4005(13) 0.6470(4) 0.4952(4) 0.273(6) Uani 0.559(4) 2 d . . .
N16 N 0.5384(3) 0.8971(2) 0.97499(19) 0.0470(7) Uani 1 2 d . . .
N18 N 0.5838(3) 0.7094(2) 0.8339(2) 0.0478(8) Uani 1 2 d . . .
N25 N 0.1518(3) 0.96729(16) 0.21130(15) 0.0306(6) Uani 1 2 d . . .
C1 C 0.3705(3) 0.93263(19) 0.78674(18) 0.0263(6) Uani 1 2 d . . .
C2 C 0.3248(3) 0.92491(19) 0.70753(18) 0.0254(6) Uani 1 2 d . . .
C3 C 0.3031(3) 0.84855(19) 0.67988(18) 0.0251(6) Uani 1 2 d . . .
C4 C 0.2753(3) 0.86564(19) 0.59654(18) 0.0264(6) Uani 1 2 d . . .
C5 C 0.2600(3) 0.95298(19) 0.54288(18) 0.0257(6) Uani 1 2 d . . .
C6 C 0.2648(3) 1.03105(18) 0.57411(18) 0.0251(6) Uani 1 2 d . . .
C7 C 0.2982(3) 1.01508(18) 0.65608(18) 0.0255(6) Uani 1 2 d . . .
C8 C 0.3084(3) 1.0814(2) 0.70522(19) 0.0293(7) Uani 1 2 d . . .
C9 C 0.2924(3) 1.1774(2) 0.6852(2) 0.0378(8) Uani 1 2 d . . .
C10 C 0.3003(4) 1.2208(2) 0.7477(2) 0.0454(9) Uani 1 2 d . . .
C11 C 0.3224(4) 1.1714(2) 0.8277(2) 0.0454(9) Uani 1 2 d . . .
C12 C 0.3443(3) 1.0760(2) 0.8476(2) 0.0379(8) Uani 1 2 d . . .
C13 C 0.3393(3) 1.0311(2) 0.78612(19) 0.0303(7) Uani 1 2 d . . .
C14 C 0.4525(3) 0.8685(2) 0.84373(18) 0.0287(7) Uani 1 2 d . . .
C15 C 0.4983(3) 0.8874(2) 0.9157(2) 0.0346(7) Uani 1 2 d . . .
C17 C 0.5184(3) 0.7793(2) 0.8357(2) 0.0333(7) Uani 1 2 d . . .
C19 C 0.2326(3) 0.96132(19) 0.45566(18) 0.0257(6) Uani 1 2 d . . .
C20 C 0.3190(3) 0.9043(2) 0.41271(19) 0.0316(7) Uani 1 2 d . . .
C21 C 0.2941(3) 0.9070(2) 0.3324(2) 0.0343(7) Uani 1 2 d . . .
C22 C 0.1794(3) 0.96642(19) 0.29221(18) 0.0271(6) Uani 1 2 d . . .
C23 C 0.0915(3) 1.02362(19) 0.33484(18) 0.0259(6) Uani 1 2 d . . .
C24 C 0.1185(3) 1.02170(19) 0.41400(18) 0.0255(6) Uani 1 2 d . . .
C26 C 0.1713(3) 0.88088(19) 0.18966(19) 0.0296(7) Uani 1 2 d . . .
C27 C 0.0827(4) 0.8149(2) 0.2279(2) 0.0424(8) Uani 1 2 d . . .
C28 C 0.1026(4) 0.7301(2) 0.2087(3) 0.0491(9) Uani 1 2 d . . .
C29 C 0.2106(4) 0.7119(2) 0.1521(2) 0.0460(9) Uani 1 2 d . . .
C30 C 0.2976(4) 0.7781(2) 0.1135(2) 0.0435(8) Uani 1 2 d . . .
C31 C 0.2782(3) 0.8630(2) 0.1317(2) 0.0352(7) Uani 1 2 d . . .
C32 C 0.1114(3) 1.0504(2) 0.15110(18) 0.0298(7) Uani 1 2 d . . .
C33 C 0.0275(4) 1.0498(2) 0.0875(2) 0.0453(9) Uani 1 2 d . . .
C34 C -0.0045(5) 1.1303(3) 0.0262(3) 0.0573(11) Uani 1 2 d . . .
C35 C 0.0426(4) 1.2116(2) 0.0284(2) 0.0470(9) Uani 1 2 d . . .
C36 C 0.1224(3) 1.2125(2) 0.0929(2) 0.0373(8) Uani 1 2 d . . .
C37 C 0.1566(3) 1.1329(2) 0.15382(19) 0.0314(7) Uani 1 2 d . . .
C38 C 0.2935(3) 0.75509(19) 0.73447(19) 0.0275(6) Uani 1 2 d . . .
C39 C 0.2193(3) 0.7426(2) 0.81147(19) 0.0294(7) Uani 1 2 d . . .
C40 C 0.2150(3) 0.6553(2) 0.8640(2) 0.0343(7) Uani 1 2 d . . .
C41 C 0.2837(3) 0.5767(2) 0.8418(2) 0.0366(8) Uani 1 2 d . . .
C42 C 0.3520(3) 0.5894(2) 0.7632(2) 0.0365(8) Uani 1 2 d . . .
C43 C 0.3571(3) 0.6761(2) 0.7104(2) 0.0309(7) Uani 1 2 d . . .
C44 C 0.2870(4) 0.4799(2) 0.9003(3) 0.0543(10) Uani 1 2 d . . .
C45 C 0.2263(6) 0.4826(3) 0.9864(3) 0.0757(14) Uani 1 2 d . . .
C46 C 0.4446(6) 0.4339(4) 0.9063(4) 0.097(2) Uani 1 2 d . . .
C47 C 0.1988(7) 0.4226(3) 0.8655(4) 0.0941(18) Uani 1 2 d . . .
C48 C 0.2305(3) 1.12593(19) 0.51962(19) 0.0281(6) Uani 1 2 d . . .
C49 C 0.3212(3) 1.1597(2) 0.4510(2) 0.0325(7) Uani 1 2 d . . .
C50 C 0.2815(3) 1.2447(2) 0.3968(2) 0.0396(8) Uani 1 2 d . . .
C51 C 0.1516(4) 1.2990(2) 0.4089(2) 0.0421(8) Uani 1 2 d . . .
C52 C 0.0621(4) 1.2645(2) 0.4779(2) 0.0399(8) Uani 1 2 d . . .
C53 C 0.1002(3) 1.1794(2) 0.5324(2) 0.0335(7) Uani 1 2 d . . .
C54 C 0.1071(4) 1.3896(3) 0.3450(3) 0.0601(11) Uani 1 2 d . . .
C55 C 0.0722(5) 1.3645(3) 0.2658(3) 0.0789(15) Uani 1 2 d . . .
C56 C 0.2341(6) 1.4445(3) 0.3206(4) 0.106(2) Uani 1 2 d . . .
C57 C -0.0299(7) 1.4429(3) 0.3713(4) 0.0932(18) Uani 1 2 d . . .
C58 C 0.4631(13) 0.5918(8) 0.4342(8) 0.076(3) Uani 0.441(4) 2 d . . .
C62 C 0.4576(14) 0.6580(8) 0.4004(7) 0.093(3) Uani 0.559(4) 2 d . . .
H4 H 0.26638 0.81457 0.57547 0.0317 Uiso 1 2 calc R . .
H9 H 0.27638 1.21246 0.63017 0.0453 Uiso 1 2 calc R . .
H10 H 0.29023 1.28628 0.73465 0.0545 Uiso 1 2 calc R . .
H11 H 0.32252 1.20278 0.86964 0.0544 Uiso 1 2 calc R . .
H12 H 0.36265 1.04161 0.90265 0.0455 Uiso 1 2 calc R . .
H20 H 0.3971 0.86234 0.43933 0.0380 Uiso 1 2 calc R . .
H21 H 0.35593 0.86795 0.30433 0.0411 Uiso 1 2 calc R . .
H23 H 0.01187 1.06436 0.30863 0.0310 Uiso 1 2 calc R . .
H24 H 0.05847 1.06229 0.44131 0.0306 Uiso 1 2 calc R . .
H27 H 0.00776 0.8273 0.26735 0.0508 Uiso 1 2 calc R . .
H28 H 0.04108 0.68471 0.23496 0.0589 Uiso 1 2 calc R . .
H29 H 0.22522 0.65355 0.13965 0.0552 Uiso 1 2 calc R . .
H30 H 0.37212 0.76566 0.07381 0.0522 Uiso 1 2 calc R . .
H31 H 0.33833 0.90872 0.1042 0.0422 Uiso 1 2 calc R . .
H33 H -0.00787 0.99466 0.08583 0.0544 Uiso 1 2 calc R . .
H34 H -0.05997 1.12941 -0.01826 0.0687 Uiso 1 2 calc R . .
H35 H 0.02004 1.26633 -0.01402 0.0564 Uiso 1 2 calc R . .
H36 H 0.1543 1.2683 0.09549 0.0448 Uiso 1 2 calc R . .
H37 H 0.21178 1.13437 0.1982 0.0377 Uiso 1 2 calc R . .
H39 H 0.17061 0.79484 0.82841 0.0352 Uiso 1 2 calc R . .
H40 H 0.16396 0.64899 0.91643 0.0412 Uiso 1 2 calc R . .
H42 H 0.39636 0.5369 0.74523 0.0438 Uiso 1 2 calc R . .
H43 H 0.40453 0.68216 0.65704 0.0371 Uiso 1 2 calc R . .
H45A H 0.24012 0.42033 1.02329 0.0908 Uiso 1 2 calc R . .
H45B H 0.12193 0.50558 0.98489 0.0908 Uiso 1 2 calc R . .
H45C H 0.27743 0.52363 1.0068 0.0908 Uiso 1 2 calc R . .
H46A H 0.44927 0.37574 0.94943 0.1167 Uiso 1 2 calc R . .
H46B H 0.50522 0.47489 0.92004 0.1167 Uiso 1 2 calc R . .
H46C H 0.48053 0.42147 0.85314 0.1167 Uiso 1 2 calc R . .
H47A H 0.09539 0.44782 0.86699 0.1129 Uiso 1 2 calc R . .
H47B H 0.21089 0.35857 0.89883 0.1129 Uiso 1 2 calc R . .
H47C H 0.23353 0.42472 0.80822 0.1129 Uiso 1 2 calc R . .
H49 H 0.41113 1.12432 0.44117 0.0391 Uiso 1 2 calc R . .
H50 H 0.34485 1.2662 0.35013 0.0475 Uiso 1 2 calc R . .
H52 H -0.02753 1.30008 0.48797 0.0479 Uiso 1 2 calc R . .
H53 H 0.03662 1.15768 0.57887 0.0402 Uiso 1 2 calc R . .
H55A H -0.01269 1.33056 0.27769 0.0947 Uiso 1 2 calc R . .
H55B H 0.15641 1.32596 0.24783 0.0947 Uiso 1 2 calc R . .
H55C H 0.05074 1.4211 0.22194 0.0947 Uiso 1 2 calc R . .
H56A H 0.32081 1.40451 0.3073 0.1271 Uiso 1 2 calc R . .
H56B H 0.25314 1.46879 0.36661 0.1271 Uiso 1 2 calc R . .
H56C H 0.21114 1.49575 0.2722 0.1271 Uiso 1 2 calc R . .
H57A H -0.01383 1.46085 0.42133 0.1119 Uiso 1 2 calc R . .
H57B H -0.10913 1.40437 0.38273 0.1119 Uiso 1 2 calc R . .
H57C H -0.05611 1.49834 0.32702 0.1119 Uiso 1 2 calc R . .
H58A H 0.45578 0.53216 0.47679 0.0907 Uiso 0.441(4) 2 calc R . .
H58B H 0.49237 0.71999 0.38265 0.1116 Uiso 0.559(4) 2 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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 N25 C26 117.9(2) yes . . .
C22 N25 C32 122.0(3) yes . . .
C26 N25 C32 120.1(3) yes . . .
C2 C1 C13 106.5(2) yes . . .
C2 C1 C14 128.6(3) yes . . .
C13 C1 C14 123.7(3) yes . . .
C1 C2 C3 132.0(2) yes . . .
C1 C2 C7 107.4(3) yes . . .
C3 C2 C7 120.5(3) yes . . .
C2 C3 C4 116.5(2) yes . . .
C2 C3 C38 124.2(3) yes . . .
C4 C3 C38 118.9(3) yes . . .
C3 C4 C5 123.6(3) yes . . .
C4 C5 C6 119.2(3) yes . . .
C4 C5 C19 118.1(3) yes . . .
C6 C5 C19 122.6(2) yes . . .
C5 C6 C7 117.8(2) yes . . .
C5 C6 C48 119.7(3) yes . . .
C7 C6 C48 122.4(3) yes . . .
C2 C7 C6 121.6(3) yes . . .
C2 C7 C8 108.5(3) yes . . .
C6 C7 C8 129.9(2) yes . . .
C7 C8 C9 132.3(3) yes . . .
C7 C8 C13 108.1(2) yes . . .
C9 C8 C13 119.6(3) yes . . .
C8 C9 C10 118.6(3) yes . . .
C9 C10 C11 121.6(3) yes . . .
C10 C11 C12 120.3(4) yes . . .
C11 C12 C13 119.1(3) yes . . .
C1 C13 C8 107.8(3) yes . . .
C1 C13 C12 131.4(3) yes . . .
C8 C13 C12 120.7(3) yes . . .
C1 C14 C15 122.8(3) yes . . .
C1 C14 C17 125.8(3) yes . . .
C15 C14 C17 110.9(2) yes . . .
N16 C15 C14 175.9(3) yes . . .
N18 C17 C14 172.3(4) yes . . .
C5 C19 C20 119.5(2) yes . . .
C5 C19 C24 123.3(3) yes . . .
C20 C19 C24 117.2(3) yes . . .
C19 C20 C21 121.6(3) yes . . .
C20 C21 C22 120.6(3) yes . . .
N25 C22 C21 120.5(3) yes . . .
N25 C22 C23 121.2(2) yes . . .
C21 C22 C23 118.3(3) yes . . .
C22 C23 C24 120.8(2) yes . . .
C19 C24 C23 121.6(3) yes . . .
N25 C26 C27 119.5(3) yes . . .
N25 C26 C31 120.8(3) yes . . .
C27 C26 C31 119.7(3) yes . . .
C26 C27 C28 120.0(3) yes . . .
C27 C28 C29 120.2(3) yes . . .
C28 C29 C30 119.7(4) yes . . .
C29 C30 C31 120.7(3) yes . . .
C26 C31 C30 119.8(3) yes . . .
N25 C32 C33 119.8(3) yes . . .
N25 C32 C37 121.2(3) yes . . .
C33 C32 C37 119.0(3) yes . . .
C32 C33 C34 119.4(4) yes . . .
C33 C34 C35 121.3(4) yes . . .
C34 C35 C36 119.0(3) yes . . .
C35 C36 C37 120.4(3) yes . . .
C32 C37 C36 120.7(3) yes . . .
C3 C38 C39 121.0(3) yes . . .
C3 C38 C43 121.5(3) yes . . .
C39 C38 C43 117.5(2) yes . . .
C38 C39 C40 121.1(3) yes . . .
C39 C40 C41 121.6(3) yes . . .
C40 C41 C42 116.9(3) yes . . .
C40 C41 C44 122.6(3) yes . . .
C42 C41 C44 120.5(3) yes . . .
C41 C42 C43 121.9(3) yes . . .
C38 C43 C42 120.9(3) yes . . .
C41 C44 C45 112.0(3) yes . . .
C41 C44 C46 109.0(3) yes . . .
C41 C44 C47 109.3(3) yes . . .
C45 C44 C46 108.1(4) yes . . .
C45 C44 C47 109.6(4) yes . . .
C46 C44 C47 108.9(4) yes . . .
C6 C48 C49 121.2(2) yes . . .
C6 C48 C53 120.2(2) yes . . .
C49 C48 C53 118.3(2) yes . . .
C48 C49 C50 120.6(3) yes . . .
C49 C50 C51 121.7(3) yes . . .
C50 C51 C52 117.1(3) yes . . .
C50 C51 C54 120.2(3) yes . . .
C52 C51 C54 122.6(3) yes . . .
C51 C52 C53 121.7(3) yes . . .
C48 C53 C52 120.5(3) yes . . .
C51 C54 C55 107.2(3) yes . . .
C51 C54 C56 110.2(3) yes . . .
C51 C54 C57 112.9(3) yes . . .
C55 C54 C56 106.0(4) yes . . .
C55 C54 C57 106.0(4) yes . . .
C56 C54 C57 114.0(4) yes . . .
Cl59 C58 Cl60 117.1(8) yes . . .
Cl59 C58 Cl61 99.9(6) yes . . .
Cl60 C58 Cl61 122.6(8) yes . . .
Cl63 C62 Cl64 109.6(8) yes . . .
Cl63 C62 Cl65 129.7(10) yes . . .
Cl64 C62 Cl65 100.9(6) yes . . .
C3 C4 H4 118.184 no . . .
C5 C4 H4 118.181 no . . .
C8 C9 H9 120.706 no . . .
C10 C9 H9 120.708 no . . .
C9 C10 H10 119.214 no . . .
C11 C10 H10 119.209 no . . .
C10 C11 H11 119.844 no . . .
C12 C11 H11 119.849 no . . .
C11 C12 H12 120.444 no . . .
C13 C12 H12 120.429 no . . .
C19 C20 H20 119.204 no . . .
C21 C20 H20 119.199 no . . .
C20 C21 H21 119.694 no . . .
C22 C21 H21 119.687 no . . .
C22 C23 H23 119.612 no . . .
C24 C23 H23 119.617 no . . .
C19 C24 H24 119.223 no . . .
C23 C24 H24 119.227 no . . .
C26 C27 H27 119.995 no . . .
C28 C27 H27 119.984 no . . .
C27 C28 H28 119.907 no . . .
C29 C28 H28 119.930 no . . .
C28 C29 H29 120.168 no . . .
C30 C29 H29 120.170 no . . .
C29 C30 H30 119.665 no . . .
C31 C30 H30 119.655 no . . .
C26 C31 H31 120.114 no . . .
C30 C31 H31 120.123 no . . .
C32 C33 H33 120.285 no . . .
C34 C33 H33 120.293 no . . .
C33 C34 H34 119.334 no . . .
C35 C34 H34 119.348 no . . .
C34 C35 H35 120.492 no . . .
C36 C35 H35 120.491 no . . .
C35 C36 H36 119.783 no . . .
C37 C36 H36 119.773 no . . .
C32 C37 H37 119.632 no . . .
C36 C37 H37 119.639 no . . .
C38 C39 H39 119.458 no . . .
C40 C39 H39 119.454 no . . .
C39 C40 H40 119.202 no . . .
C41 C40 H40 119.196 no . . .
C41 C42 H42 119.054 no . . .
C43 C42 H42 119.052 no . . .
C38 C43 H43 119.564 no . . .
C42 C43 H43 119.558 no . . .
C44 C45 H45A 109.464 no . . .
C44 C45 H45B 109.476 no . . .
C44 C45 H45C 109.474 no . . .
H45A C45 H45B 109.470 no . . .
H45A C45 H45C 109.465 no . . .
H45B C45 H45C 109.478 no . . .
C44 C46 H46A 109.466 no . . .
C44 C46 H46B 109.476 no . . .
C44 C46 H46C 109.473 no . . .
H46A C46 H46B 109.468 no . . .
H46A C46 H46C 109.471 no . . .
H46B C46 H46C 109.474 no . . .
C44 C47 H47A 109.467 no . . .
C44 C47 H47B 109.470 no . . .
C44 C47 H47C 109.473 no . . .
H47A C47 H47B 109.469 no . . .
H47A C47 H47C 109.477 no . . .
H47B C47 H47C 109.471 no . . .
C48 C49 H49 119.691 no . . .
C50 C49 H49 119.698 no . . .
C49 C50 H50 119.157 no . . .
C51 C50 H50 119.155 no . . .
C51 C52 H52 119.136 no . . .
C53 C52 H52 119.116 no . . .
C48 C53 H53 119.739 no . . .
C52 C53 H53 119.749 no . . .
C54 C55 H55A 109.471 no . . .
C54 C55 H55B 109.471 no . . .
C54 C55 H55C 109.474 no . . .
H55A C55 H55B 109.466 no . . .
H55A C55 H55C 109.468 no . . .
H55B C55 H55C 109.475 no . . .
C54 C56 H56A 109.469 no . . .
C54 C56 H56B 109.467 no . . .
C54 C56 H56C 109.475 no . . .
H56A C56 H56B 109.467 no . . .
H56A C56 H56C 109.476 no . . .
H56B C56 H56C 109.473 no . . .
C54 C57 H57A 109.466 no . . .
C54 C57 H57B 109.472 no . . .
C54 C57 H57C 109.470 no . . .
H57A C57 H57B 109.480 no . . .
H57A C57 H57C 109.468 no . . .
H57B C57 H57C 109.471 no . . .
Cl59 C58 H58A 105.183 no . . .
Cl60 C58 H58A 105.172 no . . .
Cl61 C58 H58A 105.185 no . . .
Cl63 C62 H58B 104.788 no . . .
Cl64 C62 H58B 104.786 no . . .
Cl65 C62 H58B 104.789 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
Cl59 C58 1.933(12) yes . .
Cl60 C58 1.474(15) yes . .
Cl61 C58 1.785(15) yes . .
Cl63 C62 1.322(14) yes . .
Cl64 C62 2.056(13) yes . .
Cl65 C62 1.607(13) yes . .
N16 C15 1.147(5) yes . .
N18 C17 1.147(4) yes . .
N25 C22 1.404(4) yes . .
N25 C26 1.433(4) yes . .
N25 C32 1.416(3) yes . .
C1 C2 1.473(5) yes . .
C1 C13 1.475(4) yes . .
C1 C14 1.365(4) yes . .
C2 C3 1.404(5) yes . .
C2 C7 1.411(4) yes . .
C3 C4 1.397(4) yes . .
C3 C38 1.479(4) yes . .
C4 C5 1.386(4) yes . .
C5 C6 1.425(5) yes . .
C5 C19 1.481(4) yes . .
C6 C7 1.390(4) yes . .
C6 C48 1.493(4) yes . .
C7 C8 1.478(5) yes . .
C8 C9 1.393(4) yes . .
C8 C13 1.404(4) yes . .
C9 C10 1.393(6) yes . .
C10 C11 1.372(5) yes . .
C11 C12 1.384(5) yes . .
C12 C13 1.389(5) yes . .
C14 C15 1.430(5) yes . .
C14 C17 1.436(4) yes . .
C19 C20 1.391(4) yes . .
C19 C24 1.400(3) yes . .
C20 C21 1.380(5) yes . .
C21 C22 1.388(4) yes . .
C22 C23 1.395(4) yes . .
C23 C24 1.369(4) yes . .
C26 C27 1.376(4) yes . .
C26 C31 1.375(4) yes . .
C27 C28 1.390(5) yes . .
C28 C29 1.366(5) yes . .
C29 C30 1.371(5) yes . .
C30 C31 1.383(5) yes . .
C32 C33 1.382(5) yes . .
C32 C37 1.389(5) yes . .
C33 C34 1.387(5) yes . .
C34 C35 1.378(6) yes . .
C35 C36 1.371(5) yes . .
C36 C37 1.377(4) yes . .
C38 C39 1.389(4) yes . .
C38 C43 1.397(4) yes . .
C39 C40 1.386(4) yes . .
C40 C41 1.392(4) yes . .
C41 C42 1.389(5) yes . .
C41 C44 1.531(4) yes . .
C42 C43 1.382(4) yes . .
C44 C45 1.514(6) yes . .
C44 C46 1.525(6) yes . .
C44 C47 1.529(8) yes . .
C48 C49 1.391(4) yes . .
C48 C53 1.387(4) yes . .
C49 C50 1.387(4) yes . .
C50 C51 1.388(4) yes . .
C51 C52 1.392(5) yes . .
C51 C54 1.531(5) yes . .
C52 C53 1.387(4) yes . .
C54 C55 1.552(8) yes . .
C54 C56 1.506(7) yes . .
C54 C57 1.499(7) yes . .
C4 H4 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 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 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C58 H58A 1.000 no . .
C62 H58B 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
N16 C1 3.534(5) no . .
N16 C12 3.372(4) no . .
N16 C17 3.335(5) no . .
N18 C1 3.591(4) no . .
N18 C15 3.309(5) no . .
N18 C38 3.194(4) no . .
N18 C39 3.388(4) no . .
N18 C40 3.596(4) no . .
N18 C42 3.484(5) no . .
N18 C43 3.267(5) no . .
C1 C38 3.236(5) no . .
C1 C39 3.300(4) no . .
C2 C5 2.795(4) no . .
C2 C17 3.125(4) no . .
C2 C39 3.092(4) no . .
C3 C6 2.856(4) no . .
C3 C14 3.298(5) no . .
C3 C17 3.293(4) no . .
C4 C7 2.751(5) no . .
C4 C20 2.989(4) no . .
C4 C43 3.033(4) no . .
C5 C49 3.213(4) no . .
C5 C53 3.500(4) no . .
C6 C9 3.308(5) no . .
C6 C24 3.170(5) no . .
C7 C49 3.567(4) no . .
C7 C53 3.242(4) no . .
C8 C11 2.779(6) no . .
C8 C14 3.597(4) no . .
C8 C48 3.141(5) no . .
C8 C53 3.504(4) no . .
C9 C12 2.801(5) no . .
C9 C48 3.205(5) no . .
C9 C53 3.251(5) no . .
C10 C13 2.753(4) no . .
C12 C14 3.174(5) no . .
C12 C15 2.981(4) no . .
C13 C15 2.965(4) no . .
C14 C38 3.382(5) no . .
C14 C39 3.256(5) no . .
C17 C38 2.932(5) no . .
C17 C39 2.994(4) no . .
C17 C40 3.539(4) no . .
C17 C43 3.485(5) no . .
C19 C22 2.816(4) no . .
C19 C48 2.966(5) no . .
C19 C49 3.213(4) no . .
C20 C23 2.753(4) no . .
C21 C24 2.754(4) no . .
C21 C26 2.891(5) no . .
C21 C27 3.412(5) no . .
C22 C27 3.060(5) no . .
C22 C31 3.459(5) no . .
C22 C37 2.939(4) no . .
C23 C32 2.999(4) no . .
C23 C37 3.106(4) no . .
C24 C48 3.008(5) no . .
C24 C49 3.221(5) no . .
C24 C53 3.474(5) no . .
C26 C29 2.765(5) no . .
C26 C33 2.893(4) no . .
C27 C30 2.743(5) no . .
C27 C32 3.501(4) no . .
C28 C31 2.753(5) no . .
C31 C32 3.113(4) no . .
C31 C33 3.354(4) no . .
C32 C35 2.782(4) no . .
C33 C36 2.764(5) no . .
C34 C37 2.738(6) no . .
C38 C41 2.833(4) no . .
C39 C42 2.749(5) no . .
C40 C43 2.751(4) no . .
C40 C45 2.863(5) no . .
C40 C47 3.548(6) no . .
C42 C46 2.975(6) no . .
C42 C47 3.109(6) no . .
C48 C51 2.824(4) no . .
C49 C52 2.751(4) no . .
C50 C53 2.755(4) no . .
C50 C55 3.090(6) no . .
C50 C56 2.943(6) no . .
C52 C55 3.483(6) no . .
C52 C57 2.879(5) no . .
Cl59 C52 3.558(6) no . 2_576
Cl60 C42 3.531(7) no . 2_666
Cl61 C49 3.599(5) no . 2_676
Cl61 C50 3.399(5) no . 2_676
Cl63 C28 3.445(6) no . .
Cl63 C29 3.495(6) no . .
Cl64 Cl65 3.249(9) no . 2_666
Cl64 C57 3.425(7) no . 1_645
Cl65 Cl64 3.249(9) no . 2_666
N16 N16 3.403(5) no . 2_677
N16 C11 3.509(5) no . 2_677
N16 C12 3.409(5) no . 2_677
N16 C30 3.415(4) no . 1_556
N16 C31 3.393(4) no . 1_556
N16 C36 3.575(4) no . 2_676
N16 C37 3.453(4) no . 2_676
N18 C36 3.563(5) no . 2_676
C5 C24 3.507(3) no . 2_576
C9 C62 3.587(13) no . 2_676
C10 C62 3.518(12) no . 2_676
C11 N16 3.509(5) no . 2_677
C12 N16 3.409(5) no . 2_677
C15 C37 3.306(4) no . 2_676
C17 C37 3.508(4) no . 2_676
C24 C5 3.507(3) no . 2_576
C24 C24 3.446(4) no . 2_576
C28 Cl63 3.445(6) no . .
C29 Cl63 3.495(6) no . .
C30 N16 3.415(4) no . 1_554
C31 N16 3.393(4) no . 1_554
C35 C39 3.595(5) no . 2_576
C35 C40 3.575(5) no . 2_576
C36 N16 3.575(4) no . 2_676
C36 N18 3.563(5) no . 2_676
C36 C39 3.480(4) no . 2_576
C36 C40 3.586(4) no . 2_576
C37 N16 3.453(4) no . 2_676
C37 C15 3.306(4) no . 2_676
C37 C17 3.508(4) no . 2_676
C39 C35 3.595(5) no . 2_576
C39 C36 3.480(4) no . 2_576
C40 C35 3.575(5) no . 2_576
C40 C36 3.586(4) no . 2_576
C42 Cl60 3.531(7) no . 2_666
C49 Cl61 3.599(5) no . 2_676
C50 Cl61 3.399(5) no . 2_676
C52 Cl59 3.558(6) no . 2_576
C57 Cl64 3.425(7) no . 1_465
C58 C58 3.092(15) no . 2_666
C62 C9 3.587(13) no . 2_676
C62 C10 3.518(12) no . 2_676
N16 H12 2.6149 no . .
N25 H21 2.5997 no . .
N25 H23 2.6191 no . .
N25 H27 2.5921 no . .
N25 H31 2.6177 no . .
N25 H33 2.5979 no . .
N25 H37 2.6215 no . .
C1 H12 2.8612 no . .
C1 H39 2.9018 no . .
C2 H4 3.2387 no . .
C2 H39 2.8686 no . .
C3 H39 2.6565 no . .
C3 H43 2.6742 no . .
C4 H20 2.7875 no . .
C4 H43 2.8200 no . .
C5 H20 2.6248 no . .
C5 H24 2.7084 no . .
C5 H49 3.1473 no . .
C6 H4 3.2746 no . .
C6 H9 3.1547 no . .
C6 H24 2.9729 no . .
C6 H49 2.6762 no . .
C6 H53 2.6524 no . .
C7 H9 2.8868 no . .
C7 H53 3.1304 no . .
C8 H10 3.2524 no . .
C8 H12 3.2850 no . .
C8 H53 3.3219 no . .
C9 H11 3.2661 no . .
C9 H53 3.1932 no . .
C10 H12 3.2487 no . .
C11 H9 3.2689 no . .
C12 H10 3.2426 no . .
C13 H9 3.2796 no . .
C13 H11 3.2501 no . .
C14 H12 3.0255 no . .
C14 H39 3.0486 no . .
C15 H12 2.4518 no . .
C17 H39 3.2133 no . .
C19 H4 2.5758 no . .
C19 H21 3.2700 no . .
C19 H23 3.2691 no . .
C19 H49 3.1182 no . .
C20 H4 2.7469 no . .
C20 H24 3.2431 no . .
C21 H23 3.2496 no . .
C21 H27 3.4499 no . .
C22 H20 3.2557 no . .
C22 H24 3.2556 no . .
C22 H27 2.9567 no . .
C22 H37 2.6590 no . .
C23 H21 3.2511 no . .
C23 H37 2.7149 no . .
C24 H20 3.2443 no . .
C24 H49 3.4430 no . .
C26 H21 2.6457 no . .
C26 H28 3.2515 no . .
C26 H30 3.2410 no . .
C26 H33 2.6230 no . .
C27 H21 3.2379 no . .
C27 H29 3.2486 no . .
C27 H31 3.2382 no . .
C27 H33 3.1738 no . .
C28 H30 3.2231 no . .
C29 H27 3.2441 no . .
C29 H31 3.2481 no . .
C30 H28 3.2254 no . .
C31 H21 3.0780 no . .
C31 H27 3.2374 no . .
C31 H29 3.2502 no . .
C31 H33 3.1030 no . .
C32 H23 2.7755 no . .
C32 H31 2.9899 no . .
C32 H34 3.2455 no . .
C32 H36 3.2594 no . .
C33 H31 3.3153 no . .
C33 H35 3.2670 no . .
C33 H37 3.2457 no . .
C34 H36 3.2291 no . .
C35 H33 3.2644 no . .
C35 H37 3.2392 no . .
C36 H34 3.2255 no . .
C36 H55B 3.5423 no . .
C37 H23 2.8260 no . .
C37 H33 3.2507 no . .
C37 H35 3.2455 no . .
C38 H4 2.6074 no . .
C38 H40 3.2658 no . .
C38 H42 3.2674 no . .
C39 H43 3.2435 no . .
C40 H42 3.2319 no . .
C40 H45B 2.7985 no . .
C40 H45C 2.7303 no . .
C40 H46B 3.5439 no . .
C40 H47A 3.4740 no . .
C41 H39 3.2748 no . .
C41 H43 3.2715 no . .
C41 H45A 3.3623 no . .
C41 H45B 2.7637 no . .
C41 H45C 2.6736 no . .
C41 H46A 3.3354 no . .
C41 H46B 2.6128 no . .
C41 H46C 2.7338 no . .
C41 H47A 2.7348 no . .
C41 H47B 3.3415 no . .
C41 H47C 2.6268 no . .
C42 H40 3.2321 no . .
C42 H46B 3.0856 no . .
C42 H46C 2.7539 no . .
C42 H47A 3.4735 no . .
C42 H47C 2.7681 no . .
C43 H4 2.7498 no . .
C43 H39 3.2441 no . .
C44 H40 2.7208 no . .
C44 H42 2.6726 no . .
C45 H40 2.4902 no . .
C45 H46A 2.5709 no . .
C45 H46B 2.7220 no . .
C45 H46C 3.3070 no . .
C45 H47A 2.6431 no . .
C45 H47B 2.7051 no . .
C45 H47C 3.3310 no . .
C46 H42 2.7817 no . .
C46 H45A 2.5936 no . .
C46 H45B 3.3129 no . .
C46 H45C 2.6901 no . .
C46 H47A 3.3321 no . .
C46 H47B 2.6227 no . .
C46 H47C 2.7149 no . .
C47 H42 2.9728 no . .
C47 H45A 2.7067 no . .
C47 H45B 2.6346 no . .
C47 H45C 3.3336 no . .
C47 H46A 2.7365 no . .
C47 H46B 3.3301 no . .
C47 H46C 2.6017 no . .
C48 H9 2.6393 no . .
C48 H24 2.5945 no . .
C48 H50 3.2637 no . .
C48 H52 3.2590 no . .
C49 H9 3.2928 no . .
C49 H24 3.0684 no . .
C49 H53 3.2467 no . .
C50 H24 3.5758 no . .
C50 H52 3.2326 no . .
C50 H55A 3.4256 no . .
C50 H55B 2.7589 no . .
C50 H56A 2.5477 no . .
C50 H56B 3.2746 no . .
C51 H49 3.2728 no . .
C51 H53 3.2784 no . .
C51 H55A 2.6948 no . .
C51 H55B 2.6259 no . .
C51 H55C 3.3349 no . .
C51 H56A 2.5954 no . .
C51 H56B 2.7645 no . .
C51 H56C 3.3308 no . .
C51 H57A 2.7448 no . .
C51 H57B 2.6997 no . .
C51 H57C 3.3635 no . .
C52 H9 3.2459 no . .
C52 H24 3.2888 no . .
C52 H50 3.2334 no . .
C52 H55A 3.3541 no . .
C52 H57A 2.8757 no . .
C52 H57B 2.6941 no . .
C53 H9 2.6075 no . .
C53 H24 2.7225 no . .
C53 H49 3.2458 no . .
C54 H50 2.6676 no . .
C54 H52 2.7186 no . .
C55 H36 3.5221 no . .
C55 H50 3.0107 no . .
C55 H56A 2.6670 no . .
C55 H56B 3.3054 no . .
C55 H56C 2.5553 no . .
C55 H57A 3.3036 no . .
C55 H57B 2.6047 no . .
C55 H57C 2.6020 no . .
C56 H50 2.6783 no . .
C56 H55A 3.2991 no . .
C56 H55B 2.6387 no . .
C56 H55C 2.6054 no . .
C56 H57A 2.7497 no . .
C56 H57B 3.3506 no . .
C56 H57C 2.6984 no . .
C57 H52 2.5046 no . .
C57 H55A 2.5896 no . .
C57 H55B 3.2924 no . .
C57 H55C 2.6455 no . .
C57 H56A 3.3496 no . .
C57 H56B 2.7031 no . .
C57 H56C 2.7478 no . .
H4 H20 2.4699 no . .
H4 H43 2.3788 no . .
H9 H10 2.3422 no . .
H9 H53 2.7684 no . .
H10 H11 2.3085 no . .
H11 H12 2.3385 no . .
H20 H21 2.3137 no . .
H21 H27 3.5168 no . .
H21 H31 3.2706 no . .
H23 H24 2.3025 no . .
H23 H37 2.6290 no . .
H24 H49 3.5354 no . .
H24 H53 3.0151 no . .
H27 H28 2.3381 no . .
H27 H33 3.4101 no . .
H28 H29 2.3179 no . .
H29 H30 2.3186 no . .
H30 H31 2.3294 no . .
H31 H33 3.2948 no . .
H33 H34 2.3313 no . .
H34 H35 2.3257 no . .
H35 H36 2.3253 no . .
H36 H37 2.3188 no . .
H36 H55A 3.5933 no . .
H36 H55B 2.9209 no . .
H36 H55C 3.5218 no . .
H37 H55B 3.1896 no . .
H39 H40 2.3167 no . .
H40 H45A 3.4568 no . .
H40 H45B 2.2452 no . .
H40 H45C 2.2806 no . .
H40 H47A 3.5241 no . .
H42 H43 2.3123 no . .
H42 H46B 3.0564 no . .
H42 H46C 2.2662 no . .
H42 H47A 3.5215 no . .
H42 H47C 2.4085 no . .
H45A H46A 2.3203 no . .
H45A H46B 2.9661 no . .
H45A H46C 3.4600 no . .
H45A H47A 2.9644 no . .
H45A H47B 2.5597 no . .
H45B H46A 3.4632 no . .
H45B H47A 2.4156 no . .
H45B H47B 2.9496 no . .
H45B H47C 3.5211 no . .
H45C H46A 2.8844 no . .
H45C H46B 2.5864 no . .
H45C H47A 3.5275 no . .
H46A H47A 3.5890 no . .
H46A H47B 2.5140 no . .
H46A H47C 3.1143 no . .
H46B H47B 3.5540 no . .
H46B H47C 3.5596 no . .
H46C H47A 3.5308 no . .
H46C H47B 2.7784 no . .
H46C H47C 2.4686 no . .
H49 H50 2.3200 no . .
H50 H55A 3.5507 no . .
H50 H55B 2.4694 no . .
H50 H56A 2.0138 no . .
H50 H56B 3.1432 no . .
H50 H56C 3.4607 no . .
H52 H53 2.3210 no . .
H52 H55A 3.4341 no . .
H52 H57A 2.4138 no . .
H52 H57B 2.1475 no . .
H52 H57C 3.4643 no . .
H55A H56A 3.5618 no . .
H55A H56C 3.4597 no . .
H55A H57A 3.5021 no . .
H55A H57B 2.3747 no . .
H55A H57C 2.8431 no . .
H55B H56A 2.4891 no . .
H55B H56B 3.5622 no . .
H55B H56C 2.8353 no . .
H55B H57B 3.4893 no . .
H55B H57C 3.5140 no . .
H55C H56A 2.9481 no . .
H55C H56B 3.4852 no . .
H55C H56C 2.3341 no . .
H55C H57A 3.5441 no . .
H55C H57B 2.9293 no . .
H55C H57C 2.4318 no . .
H56A H57C 3.5980 no . .
H56B H57A 2.5707 no . .
H56B H57C 2.9491 no . .
H56C H57A 3.0952 no . .
H56C H57C 2.5636 no . .
Cl59 H21 3.5227 no . .
Cl59 H52 2.6708 no . 2_576
Cl59 H56B 3.1853 no . 1_545
Cl59 H57A 3.5925 no . 2_576
Cl59 H57B 3.3956 no . 2_576
Cl60 H10 2.9649 no . 2_676
Cl60 H42 2.6459 no . 2_666
Cl60 H46C 3.5775 no . 2_666
Cl60 H47C 3.3701 no . 2_666
Cl60 H56B 3.2001 no . 1_545
Cl60 H58A 2.7350 no . 2_666
Cl61 H9 2.9704 no . 2_676
Cl61 H20 3.0215 no . .
Cl61 H43 3.0840 no . .
Cl61 H50 3.5346 no . 2_676
Cl61 H56B 3.3410 no . 2_676
Cl61 H58A 2.8528 no . 2_666
Cl63 H10 3.2800 no . 2_676
Cl63 H21 3.1436 no . .
Cl63 H56B 3.1206 no . 1_545
Cl63 H56C 3.5181 no . 1_545
Cl64 H9 3.4228 no . 2_676
Cl64 H10 2.9615 no . 2_676
Cl64 H42 3.5024 no . 2_666
Cl64 H57A 3.3246 no . 1_645
Cl64 H57B 3.2044 no . 1_645
Cl64 H57C 3.1734 no . 1_645
Cl65 H4 3.2271 no . .
Cl65 H20 3.1453 no . .
Cl65 H43 2.9129 no . .
Cl65 H52 3.4395 no . 2_576
Cl65 H57B 3.2976 no . 2_576
N16 H11 2.9541 no . 2_677
N16 H12 2.7486 no . 2_677
N16 H30 2.7903 no . 1_556
N16 H31 2.7500 no . 1_556
N16 H31 3.2206 no . 2_676
N18 H36 2.9010 no . 2_676
N18 H37 3.1545 no . 2_676
N18 H45A 3.0936 no . 2_667
N18 H46A 3.5267 no . 2_667
N18 H50 3.0394 no . 2_676
N18 H55B 2.7188 no . 2_676
N18 H56A 3.2794 no . 2_676
C2 H23 3.1379 no . 2_576
C2 H49 3.4844 no . 2_676
C3 H23 3.0367 no . 2_576
C3 H49 3.1980 no . 2_676
C3 H50 3.5288 no . 2_676
C4 H23 3.1714 no . 2_576
C4 H24 3.1927 no . 2_576
C4 H49 2.9382 no . 2_676
C5 H23 3.3697 no . 2_576
C5 H24 2.9809 no . 2_576
C5 H49 3.1132 no . 2_676
C6 H23 3.3491 no . 2_576
C6 H24 3.5583 no . 2_576
C6 H49 3.5717 no . 2_676
C7 H23 3.2261 no . 2_576
C8 H20 3.5306 no . 2_676
C8 H21 3.2969 no . 2_676
C8 H27 3.1040 no . 2_576
C9 H20 3.4790 no . 2_676
C9 H21 3.2464 no . 2_676
C9 H27 2.8315 no . 2_576
C9 H58B 2.6954 no . 2_676
C10 H21 3.4069 no . 2_676
C10 H27 3.1012 no . 2_576
C10 H28 3.3004 no . 2_576
C10 H47C 3.4599 no . 1_565
C10 H58B 2.8278 no . 2_676
C11 H27 3.5792 no . 2_576
C11 H31 3.3916 no . 2_676
C11 H47B 3.3574 no . 1_565
C12 H31 3.1818 no . 2_676
C12 H33 3.4425 no . 2_576
C13 H21 3.4494 no . 2_676
C13 H33 3.5965 no . 2_576
C14 H37 3.1273 no . 2_676
C15 H30 3.0486 no . 1_556
C15 H31 3.4473 no . 1_556
C15 H31 3.5636 no . 2_676
C15 H37 3.1853 no . 2_676
C17 H36 3.2626 no . 2_676
C17 H37 2.9345 no . 2_676
C17 H50 3.4644 no . 2_676
C17 H55B 3.5523 no . 2_676
C19 H24 3.0850 no . 2_576
C19 H53 3.4620 no . 2_576
C20 H49 3.5701 no . 2_676
C20 H53 3.5426 no . 2_576
C20 H58B 3.1514 no . .
C21 H53 3.4451 no . 2_576
C21 H58B 3.1021 no . .
C22 H53 3.2243 no . 2_576
C23 H53 3.0977 no . 2_576
C24 H24 2.9099 no . 2_576
C24 H53 3.2298 no . 2_576
C26 H34 3.1991 no . 2_575
C27 H34 3.4174 no . 2_575
C27 H53 3.4466 no . 2_576
C28 H34 3.3619 no . 2_575
C28 H35 3.5477 no . 2_575
C28 H56C 3.4512 no . 1_545
C29 H34 3.0858 no . 2_575
C29 H35 3.2222 no . 2_575
C29 H46C 3.2648 no . 2_666
C29 H56C 3.3603 no . 1_545
C30 H34 2.8183 no . 2_575
C30 H46A 3.3654 no . 2_666
C30 H46C 3.3456 no . 2_666
C31 H34 2.8767 no . 2_575
C32 H39 3.3067 no . 2_576
C33 H33 3.1877 no . 2_575
C33 H34 3.1952 no . 2_575
C33 H39 3.3092 no . 2_576
C34 H33 2.9914 no . 2_575
C34 H39 3.1479 no . 2_576
C35 H11 3.5647 no . 1_554
C35 H39 2.9615 no . 2_576
C35 H40 2.9196 no . 2_576
C35 H47B 3.1568 no . 1_564
C36 H39 2.9165 no . 2_576
C36 H40 3.1245 no . 2_576
C36 H45A 3.3634 no . 1_564
C36 H47B 3.5245 no . 1_564
C37 H39 3.0892 no . 2_576
C38 H50 3.5267 no . 2_676
C38 H55A 3.1235 no . 2_576
C39 H55A 3.0325 no . 2_576
C40 H35 3.5145 no . 2_576
C40 H36 3.5179 no . 2_576
C40 H55A 3.1116 no . 2_576
C40 H55C 3.4499 no . 2_576
C41 H55A 3.2753 no . 2_576
C41 H55C 3.3684 no . 2_576
C42 H55A 3.2700 no . 2_576
C42 H56A 3.1619 no . 2_676
C42 H57B 3.4556 no . 2_576
C43 H50 3.0281 no . 2_676
C43 H55A 3.1992 no . 2_576
C43 H56A 3.0781 no . 2_676
C43 H57B 3.4273 no . 2_576
C45 H36 3.4076 no . 1_546
C45 H45B 3.2087 no . 2_567
C45 H46B 3.2916 no . 2_667
C46 H29 3.2648 no . 2_666
C46 H30 3.1962 no . 2_666
C46 H45C 3.3004 no . 2_667
C47 H10 3.3751 no . 1_545
C47 H11 3.3469 no . 1_545
C47 H35 3.2335 no . 1_546
C47 H55C 3.2093 no . 2_576
C47 H57C 3.4529 no . 2_576
C49 H20 3.2638 no . 2_676
C50 H43 3.2360 no . 2_676
C53 H27 3.4021 no . 2_576
C55 H47A 3.3856 no . 2_576
C56 H42 3.5334 no . 2_676
C58 H56B 3.3426 no . 1_545
C58 H58A 2.1530 no . 2_666
C62 H9 3.2977 no . 2_676
C62 H10 3.1507 no . 2_676
C62 H20 3.2940 no . .
C62 H21 3.2093 no . .
H4 Cl65 3.2271 no . .
H4 H24 3.2982 no . 2_576
H4 H49 3.2276 no . 2_676
H4 H52 3.4102 no . 2_576
H9 Cl61 2.9704 no . 2_676
H9 Cl64 3.4228 no . 2_676
H9 C62 3.2977 no . 2_676
H9 H20 3.2981 no . 2_676
H9 H27 3.0599 no . 2_576
H9 H58B 2.4789 no . 2_676
H10 Cl60 2.9649 no . 2_676
H10 Cl63 3.2800 no . 2_676
H10 Cl64 2.9615 no . 2_676
H10 C47 3.3751 no . 1_565
H10 C62 3.1507 no . 2_676
H10 H27 3.4733 no . 2_576
H10 H28 3.0564 no . 2_576
H10 H47B 3.2191 no . 1_565
H10 H47C 2.6742 no . 1_565
H10 H58B 2.6980 no . 2_676
H11 N16 2.9541 no . 2_677
H11 C35 3.5647 no . 1_556
H11 C47 3.3469 no . 1_565
H11 H30 3.2097 no . 2_676
H11 H31 3.3548 no . 2_676
H11 H35 3.4397 no . 1_556
H11 H47B 2.5883 no . 1_565
H11 H47C 3.2506 no . 1_565
H12 N16 2.7486 no . 2_677
H12 H31 3.4576 no . 1_556
H12 H31 2.9650 no . 2_676
H12 H33 3.3970 no . 2_576
H20 Cl61 3.0215 no . .
H20 Cl65 3.1453 no . .
H20 C8 3.5306 no . 2_676
H20 C9 3.4790 no . 2_676
H20 C49 3.2638 no . 2_676
H20 C62 3.2940 no . .
H20 H9 3.2981 no . 2_676
H20 H49 2.8683 no . 2_676
H20 H58B 2.5938 no . .
H21 Cl59 3.5227 no . .
H21 Cl63 3.1436 no . .
H21 C8 3.2969 no . 2_676
H21 C9 3.2464 no . 2_676
H21 C10 3.4069 no . 2_676
H21 C13 3.4494 no . 2_676
H21 C62 3.2093 no . .
H21 H58B 2.5044 no . .
H23 C2 3.1379 no . 2_576
H23 C3 3.0367 no . 2_576
H23 C4 3.1714 no . 2_576
H23 C5 3.3697 no . 2_576
H23 C6 3.3491 no . 2_576
H23 C7 3.2261 no . 2_576
H23 H39 3.1265 no . 2_576
H23 H53 3.4665 no . 2_576
H24 C4 3.1927 no . 2_576
H24 C5 2.9809 no . 2_576
H24 C6 3.5583 no . 2_576
H24 C19 3.0850 no . 2_576
H24 C24 2.9099 no . 2_576
H24 H4 3.2982 no . 2_576
H24 H24 2.6202 no . 2_576
H27 C8 3.1040 no . 2_576
H27 C9 2.8315 no . 2_576
H27 C10 3.1012 no . 2_576
H27 C11 3.5792 no . 2_576
H27 C53 3.4021 no . 2_576
H27 H9 3.0599 no . 2_576
H27 H10 3.4733 no . 2_576
H27 H53 2.6451 no . 2_576
H28 C10 3.3004 no . 2_576
H28 H10 3.0564 no . 2_576
H28 H47A 3.4004 no . 2_566
H28 H47C 3.4643 no . 2_566
H28 H56C 2.9987 no . 1_545
H28 H57C 3.0595 no . 1_545
H29 C46 3.2648 no . 2_666
H29 H34 3.5874 no . 2_575
H29 H35 3.1349 no . 2_575
H29 H45C 3.3117 no . 1_554
H29 H46A 3.2699 no . 2_666
H29 H46B 3.1944 no . 2_666
H29 H46C 2.8002 no . 2_666
H29 H47A 3.5673 no . 2_566
H29 H56C 2.8125 no . 1_545
H30 N16 2.7903 no . 1_554
H30 C15 3.0486 no . 1_554
H30 C46 3.1962 no . 2_666
H30 H11 3.2097 no . 2_676
H30 H34 3.1859 no . 2_575
H30 H46A 2.6038 no . 2_666
H30 H46C 2.9573 no . 2_666
H31 N16 2.7500 no . 1_554
H31 N16 3.2206 no . 2_676
H31 C11 3.3916 no . 2_676
H31 C12 3.1818 no . 2_676
H31 C15 3.4473 no . 1_554
H31 C15 3.5636 no . 2_676
H31 H11 3.3548 no . 2_676
H31 H12 3.4576 no . 1_554
H31 H12 2.9650 no . 2_676
H31 H34 3.2662 no . 2_575
H33 C12 3.4425 no . 2_576
H33 C13 3.5965 no . 2_576
H33 C33 3.1877 no . 2_575
H33 C34 2.9914 no . 2_575
H33 H12 3.3970 no . 2_576
H33 H33 2.8388 no . 2_575
H33 H34 2.4257 no . 2_575
H34 C26 3.1991 no . 2_575
H34 C27 3.4174 no . 2_575
H34 C28 3.3619 no . 2_575
H34 C29 3.0858 no . 2_575
H34 C30 2.8183 no . 2_575
H34 C31 2.8767 no . 2_575
H34 C33 3.1952 no . 2_575
H34 H29 3.5874 no . 2_575
H34 H30 3.1859 no . 2_575
H34 H31 3.2662 no . 2_575
H34 H33 2.4257 no . 2_575
H35 C28 3.5477 no . 2_575
H35 C29 3.2222 no . 2_575
H35 C40 3.5145 no . 2_576
H35 C47 3.2335 no . 1_564
H35 H11 3.4397 no . 1_554
H35 H29 3.1349 no . 2_575
H35 H39 3.4139 no . 2_576
H35 H40 2.6866 no . 2_576
H35 H45A 3.5265 no . 1_564
H35 H47A 3.0731 no . 1_564
H35 H47B 2.5298 no . 1_564
H36 N18 2.9010 no . 2_676
H36 C17 3.2626 no . 2_676
H36 C40 3.5179 no . 2_576
H36 C45 3.4076 no . 1_564
H36 H39 3.3364 no . 2_576
H36 H40 3.0371 no . 2_576
H36 H45A 2.5090 no . 1_564
H36 H45B 3.5665 no . 1_564
H36 H47B 3.2505 no . 1_564
H37 N18 3.1545 no . 2_676
H37 C14 3.1273 no . 2_676
H37 C15 3.1853 no . 2_676
H37 C17 2.9345 no . 2_676
H37 H39 3.5867 no . 2_576
H39 C32 3.3067 no . 2_576
H39 C33 3.3092 no . 2_576
H39 C34 3.1479 no . 2_576
H39 C35 2.9615 no . 2_576
H39 C36 2.9165 no . 2_576
H39 C37 3.0892 no . 2_576
H39 H23 3.1265 no . 2_576
H39 H35 3.4139 no . 2_576
H39 H36 3.3364 no . 2_576
H39 H37 3.5867 no . 2_576
H39 H55A 3.4717 no . 2_576
H40 C35 2.9196 no . 2_576
H40 C36 3.1245 no . 2_576
H40 H35 2.6866 no . 2_576
H40 H36 3.0371 no . 2_576
H40 H55A 3.5915 no . 2_576
H42 Cl60 2.6459 no . 2_666
H42 Cl64 3.5024 no . 2_666
H42 C56 3.5334 no . 2_676
H42 H56A 2.8809 no . 2_676
H42 H56C 3.5987 no . 2_676
H42 H57B 3.4451 no . 2_576
H43 Cl61 3.0840 no . .
H43 Cl65 2.9129 no . .
H43 C50 3.2360 no . 2_676
H43 H49 3.5554 no . 2_676
H43 H50 2.5438 no . 2_676
H43 H56A 2.7317 no . 2_676
H43 H57B 3.3981 no . 2_576
H45A N18 3.0936 no . 2_667
H45A C36 3.3634 no . 1_546
H45A H35 3.5265 no . 1_546
H45A H36 2.5090 no . 1_546
H45A H45B 3.3860 no . 2_567
H45A H46B 3.3679 no . 2_667
H45B C45 3.2087 no . 2_567
H45B H36 3.5665 no . 1_546
H45B H45A 3.3860 no . 2_567
H45B H45B 2.2943 no . 2_567
H45B H47A 3.2189 no . 2_567
H45C C46 3.3004 no . 2_667
H45C H29 3.3117 no . 1_556
H45C H46A 3.3739 no . 2_667
H45C H46B 2.4634 no . 2_667
H46A N18 3.5267 no . 2_667
H46A C30 3.3654 no . 2_666
H46A H29 3.2699 no . 2_666
H46A H30 2.6038 no . 2_666
H46A H45C 3.3739 no . 2_667
H46B C45 3.2916 no . 2_667
H46B H29 3.1944 no . 2_666
H46B H45A 3.3679 no . 2_667
H46B H45C 2.4634 no . 2_667
H46B H46B 2.9731 no . 2_667
H46C Cl60 3.5775 no . 2_666
H46C C29 3.2648 no . 2_666
H46C C30 3.3456 no . 2_666
H46C H29 2.8002 no . 2_666
H46C H30 2.9573 no . 2_666
H46C H56C 3.5695 no . 2_676
H47A C55 3.3856 no . 2_576
H47A H28 3.4004 no . 2_566
H47A H29 3.5673 no . 2_566
H47A H35 3.0731 no . 1_546
H47A H45B 3.2189 no . 2_567
H47A H55C 2.4548 no . 2_576
H47A H57C 3.1867 no . 2_576
H47B C11 3.3574 no . 1_545
H47B C35 3.1568 no . 1_546
H47B C36 3.5245 no . 1_546
H47B H10 3.2191 no . 1_545
H47B H11 2.5883 no . 1_545
H47B H35 2.5298 no . 1_546
H47B H36 3.2505 no . 1_546
H47C Cl60 3.3701 no . 2_666
H47C C10 3.4599 no . 1_545
H47C H10 2.6742 no . 1_545
H47C H11 3.2506 no . 1_545
H47C H28 3.4643 no . 2_566
H47C H55C 3.2383 no . 2_576
H47C H57C 2.8209 no . 2_576
H49 C2 3.4844 no . 2_676
H49 C3 3.1980 no . 2_676
H49 C4 2.9382 no . 2_676
H49 C5 3.1132 no . 2_676
H49 C6 3.5717 no . 2_676
H49 C20 3.5701 no . 2_676
H49 H4 3.2276 no . 2_676
H49 H20 2.8683 no . 2_676
H49 H43 3.5554 no . 2_676
H50 Cl61 3.5346 no . 2_676
H50 N18 3.0394 no . 2_676
H50 C3 3.5288 no . 2_676
H50 C17 3.4644 no . 2_676
H50 C38 3.5267 no . 2_676
H50 C43 3.0281 no . 2_676
H50 H43 2.5438 no . 2_676
H52 Cl59 2.6708 no . 2_576
H52 Cl65 3.4395 no . 2_576
H52 H4 3.4102 no . 2_576
H53 C19 3.4620 no . 2_576
H53 C20 3.5426 no . 2_576
H53 C21 3.4451 no . 2_576
H53 C22 3.2243 no . 2_576
H53 C23 3.0977 no . 2_576
H53 C24 3.2298 no . 2_576
H53 C27 3.4466 no . 2_576
H53 H23 3.4665 no . 2_576
H53 H27 2.6451 no . 2_576
H55A C38 3.1235 no . 2_576
H55A C39 3.0325 no . 2_576
H55A C40 3.1116 no . 2_576
H55A C41 3.2753 no . 2_576
H55A C42 3.2700 no . 2_576
H55A C43 3.1992 no . 2_576
H55A H39 3.4717 no . 2_576
H55A H40 3.5915 no . 2_576
H55B N18 2.7188 no . 2_676
H55B C17 3.5523 no . 2_676
H55C C40 3.4499 no . 2_576
H55C C41 3.3684 no . 2_576
H55C C47 3.2093 no . 2_576
H55C H47A 2.4548 no . 2_576
H55C H47C 3.2383 no . 2_576
H56A N18 3.2794 no . 2_676
H56A C42 3.1619 no . 2_676
H56A C43 3.0781 no . 2_676
H56A H42 2.8809 no . 2_676
H56A H43 2.7317 no . 2_676
H56B Cl59 3.1853 no . 1_565
H56B Cl60 3.2001 no . 1_565
H56B Cl61 3.3410 no . 2_676
H56B Cl63 3.1206 no . 1_565
H56B C58 3.3426 no . 1_565
H56B H58A 3.1644 no . 1_565
H56C Cl63 3.5181 no . 1_565
H56C C28 3.4512 no . 1_565
H56C C29 3.3603 no . 1_565
H56C H28 2.9987 no . 1_565
H56C H29 2.8125 no . 1_565
H56C H42 3.5987 no . 2_676
H56C H46C 3.5695 no . 2_676
H57A Cl59 3.5925 no . 2_576
H57A Cl64 3.3246 no . 1_465
H57A H57A 3.2188 no . 2_586
H57B Cl59 3.3956 no . 2_576
H57B Cl64 3.2044 no . 1_465
H57B Cl65 3.2976 no . 2_576
H57B C42 3.4556 no . 2_576
H57B C43 3.4273 no . 2_576
H57B H42 3.4451 no . 2_576
H57B H43 3.3981 no . 2_576
H57C Cl64 3.1734 no . 1_465
H57C C47 3.4529 no . 2_576
H57C H28 3.0595 no . 1_565
H57C H47A 3.1867 no . 2_576
H57C H47C 2.8209 no . 2_576
H58A Cl60 2.7350 no . 2_666
H58A Cl61 2.8528 no . 2_666
H58A C58 2.1530 no . 2_666
H58A H56B 3.1644 no . 1_545
H58A H58A 1.3084 no . 2_666
H58B C9 2.6954 no . 2_676
H58B C10 2.8278 no . 2_676
H58B C20 3.1514 no . .
H58B C21 3.1021 no . .
H58B H9 2.4789 no . 2_676
H58B H10 2.6980 no . 2_676
H58B H20 2.5938 no . .
H58B H21 2.5044 no . .
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
C22 N25 C26 C27 64.8(3) no . . . .
C22 N25 C26 C31 -114.7(3) no . . . .
C26 N25 C22 C21 37.8(3) no . . . .
C26 N25 C22 C23 -141.0(2) no . . . .
C22 N25 C32 C33 -152.3(2) no . . . .
C22 N25 C32 C37 28.8(4) no . . . .
C32 N25 C22 C21 -139.7(2) no . . . .
C32 N25 C22 C23 41.4(4) no . . . .
C26 N25 C32 C33 30.2(4) no . . . .
C26 N25 C32 C37 -148.7(2) no . . . .
C32 N25 C26 C27 -117.6(3) no . . . .
C32 N25 C26 C31 62.9(3) no . . . .
C2 C1 C13 C8 -12.4(3) no . . . .
C2 C1 C13 C12 171.5(2) no . . . .
C13 C1 C2 C3 -166.5(2) no . . . .
C13 C1 C2 C7 11.9(3) no . . . .
C2 C1 C14 C15 175.2(2) no . . . .
C2 C1 C14 C17 3.3(4) no . . . .
C14 C1 C2 C3 25.9(4) no . . . .
C14 C1 C2 C7 -155.7(2) no . . . .
C13 C1 C14 C15 9.6(4) no . . . .
C13 C1 C14 C17 -162.4(2) no . . . .
C14 C1 C13 C8 156.0(2) no . . . .
C14 C1 C13 C12 -20.2(4) no . . . .
C1 C2 C3 C4 -172.8(2) no . . . .
C1 C2 C3 C38 13.5(4) no . . . .
C1 C2 C7 C6 174.52(19) no . . . .
C1 C2 C7 C8 -7.1(3) no . . . .
C3 C2 C7 C6 -6.8(4) no . . . .
C3 C2 C7 C8 171.5(2) no . . . .
C7 C2 C3 C4 9.0(3) no . . . .
C7 C2 C3 C38 -164.8(2) no . . . .
C2 C3 C4 C5 -3.9(3) no . . . .
C2 C3 C38 C39 40.1(4) no . . . .
C2 C3 C38 C43 -140.7(3) no . . . .
C4 C3 C38 C39 -133.6(3) no . . . .
C4 C3 C38 C43 45.7(3) no . . . .
C38 C3 C4 C5 170.2(2) no . . . .
C3 C4 C5 C6 -3.5(4) no . . . .
C3 C4 C5 C19 179.2(2) no . . . .
C4 C5 C6 C7 5.8(3) no . . . .
C4 C5 C6 C48 -172.53(19) no . . . .
C4 C5 C19 C20 -48.2(3) no . . . .
C4 C5 C19 C24 128.9(3) no . . . .
C6 C5 C19 C20 134.6(2) no . . . .
C6 C5 C19 C24 -48.3(4) no . . . .
C19 C5 C6 C7 -177.05(19) no . . . .
C19 C5 C6 C48 4.6(3) no . . . .
C5 C6 C7 C2 -0.8(3) no . . . .
C5 C6 C7 C8 -178.8(2) no . . . .
C5 C6 C48 C49 -66.9(4) no . . . .
C5 C6 C48 C53 107.4(3) no . . . .
C7 C6 C48 C49 114.9(3) no . . . .
C7 C6 C48 C53 -70.8(4) no . . . .
C48 C6 C7 C2 177.5(2) no . . . .
C48 C6 C7 C8 -0.5(4) no . . . .
C2 C7 C8 C9 179.8(2) no . . . .
C2 C7 C8 C13 -0.7(3) no . . . .
C6 C7 C8 C9 -2.0(5) no . . . .
C6 C7 C8 C13 177.5(2) no . . . .
C7 C8 C9 C10 176.3(2) no . . . .
C7 C8 C13 C1 8.1(3) no . . . .
C7 C8 C13 C12 -175.2(2) no . . . .
C9 C8 C13 C1 -172.2(2) no . . . .
C9 C8 C13 C12 4.4(4) no . . . .
C13 C8 C9 C10 -3.3(4) no . . . .
C8 C9 C10 C11 -0.4(5) no . . . .
C9 C10 C11 C12 3.1(5) no . . . .
C10 C11 C12 C13 -2.0(5) no . . . .
C11 C12 C13 C1 174.0(3) no . . . .
C11 C12 C13 C8 -1.8(4) no . . . .
C5 C19 C20 C21 177.5(2) no . . . .
C5 C19 C24 C23 -176.1(2) no . . . .
C20 C19 C24 C23 1.0(4) no . . . .
C24 C19 C20 C21 0.2(4) no . . . .
C19 C20 C21 C22 -1.0(4) no . . . .
C20 C21 C22 N25 -178.2(2) no . . . .
C20 C21 C22 C23 0.6(4) no . . . .
N25 C22 C23 C24 179.4(2) no . . . .
C21 C22 C23 C24 0.6(4) no . . . .
C22 C23 C24 C19 -1.4(4) no . . . .
N25 C26 C27 C28 -178.6(2) no . . . .
N25 C26 C31 C30 178.2(2) no . . . .
C27 C26 C31 C30 -1.4(4) no . . . .
C31 C26 C27 C28 0.9(5) no . . . .
C26 C27 C28 C29 0.2(5) no . . . .
C27 C28 C29 C30 -1.0(5) no . . . .
C28 C29 C30 C31 0.6(5) no . . . .
C29 C30 C31 C26 0.6(5) no . . . .
N25 C32 C33 C34 -176.3(2) no . . . .
N25 C32 C37 C36 177.0(2) no . . . .
C33 C32 C37 C36 -1.9(4) no . . . .
C37 C32 C33 C34 2.6(4) no . . . .
C32 C33 C34 C35 -1.7(5) no . . . .
C33 C34 C35 C36 -0.1(6) no . . . .
C34 C35 C36 C37 0.9(5) no . . . .
C35 C36 C37 C32 0.2(4) no . . . .
C3 C38 C39 C40 -177.5(2) no . . . .
C3 C38 C43 C42 177.6(2) no . . . .
C39 C38 C43 C42 -3.1(4) no . . . .
C43 C38 C39 C40 3.2(4) no . . . .
C38 C39 C40 C41 -0.5(5) no . . . .
C39 C40 C41 C42 -2.4(5) no . . . .
C39 C40 C41 C44 176.9(3) no . . . .
C40 C41 C42 C43 2.6(5) no . . . .
C40 C41 C44 C45 -7.8(5) no . . . .
C40 C41 C44 C46 -127.4(3) no . . . .
C40 C41 C44 C47 113.8(4) no . . . .
C42 C41 C44 C45 171.6(3) no . . . .
C42 C41 C44 C46 52.0(4) no . . . .
C42 C41 C44 C47 -66.8(4) no . . . .
C44 C41 C42 C43 -176.8(3) no . . . .
C41 C42 C43 C38 0.2(5) no . . . .
C6 C48 C49 C50 174.2(3) no . . . .
C6 C48 C53 C52 -174.5(3) no . . . .
C49 C48 C53 C52 -0.0(5) no . . . .
C53 C48 C49 C50 -0.2(5) no . . . .
C48 C49 C50 C51 0.3(6) no . . . .
C49 C50 C51 C52 -0.1(6) no . . . .
C49 C50 C51 C54 -176.3(3) no . . . .
C50 C51 C52 C53 -0.1(6) no . . . .
C50 C51 C54 C55 68.3(4) no . . . .
C50 C51 C54 C56 -46.6(5) no . . . .
C50 C51 C54 C57 -175.3(3) no . . . .
C52 C51 C54 C55 -107.6(4) no . . . .
C52 C51 C54 C56 137.4(4) no . . . .
C52 C51 C54 C57 8.7(6) no . . . .
C54 C51 C52 C53 176.0(3) no . . . .
C51 C52 C53 C48 0.2(6) no . . . .
