#------------------------------------------------------------------------------
#$Date: 2023-11-15 04:14:01 +0200 (Wed, 15 Nov 2023) $
#$Revision: 287604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247729.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_7247729
loop_
_publ_author_name
'Mei, Peifeng'
'Morimoto, Hirofumi'
'Okada, Yuta'
'Matsuo, Kyohei'
'Hayashi, Hironobu'
'Saeki, Akinori'
'Yamada, Hiroko'
'Aratani, Naoki'
_publ_section_title
;
 Complexation study of a 1,3-phenylene-bridged cyclic hexa-naphthalene
 with fullerenes C60 and C70 in solution and 1D-alignment of fullerenes in
 the crystals
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              33459
_journal_page_last               33462
_journal_paper_doi               10.1039/D3RA06526J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C96 H60, C70, C6 H5 Cl'
_chemical_formula_sum            'C172 H65 Cl'
_chemical_formula_weight         2166.69
_chemical_name_common            C70@N6
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.46(3)
_cell_angle_beta                 101.62(3)
_cell_angle_gamma                98.45(3)
_cell_formula_units_Z            1
_cell_length_a                   11.75(4)
_cell_length_b                   14.98(5)
_cell_length_c                   15.88(5)
_cell_measurement_reflns_used    175
_cell_measurement_temperature    103
_cell_measurement_theta_max      11.64
_cell_measurement_theta_min      2.48
_cell_volume                     2563(15)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2291
_diffrn_reflns_av_unetI/netI     0.4739
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5549
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        19.995
_diffrn_reflns_theta_max         19.995
_diffrn_reflns_theta_min         1.651
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             1114
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     1029
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.4092
_refine_ls_R_factor_gt           0.1092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1277P)²+4.2461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.4205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                909
_reflns_number_total             4553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra06526j2.cif
_cod_data_source_block           91216PM_0m
_cod_original_cell_volume        2563(14)
_cod_database_code               7247729
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.067(3) -0.041(2) 0.246(3) 0.133(14) Uani 0.5 1 d D U P A -1
C2 C -0.182(3) -0.029(2) 0.213(3) 0.140(15) Uani 0.5 1 d D U P A -1
C3 C -0.261(3) -0.100(2) 0.132(2) 0.137(15) Uani 0.5 1 d D U P A -1
C4 C -0.228(3) -0.183(3) 0.088(2) 0.123(14) Uani 0.5 1 d D U P A -1
C5 C -0.108(3) -0.194(3) 0.122(2) 0.115(14) Uani 0.5 1 d D U P A -1
C6 C -0.032(3) -0.126(2) 0.197(3) 0.119(14) Uani 0.5 1 d D U P A -1
C7 C 0.093(3) -0.099(2) 0.201(2) 0.108(14) Uani 0.5 1 d D U P A -1
C8 C 0.133(3) 0.001(2) 0.247(3) 0.110(14) Uani 0.5 1 d D U P A -1
C9 C 0.034(3) 0.038(2) 0.274(3) 0.137(15) Uani 0.5 1 d D U P A -1
C10 C 0.021(3) 0.127(3) 0.271(3) 0.137(15) Uani 0.5 1 d D U P A -1
C11 C -0.098(3) 0.139(3) 0.237(3) 0.135(15) Uani 0.5 1 d D U P A -1
C12 C -0.195(3) 0.065(2) 0.208(3) 0.145(15) Uani 0.5 1 d D U P A -1
C13 C -0.291(3) 0.051(2) 0.127(2) 0.133(15) Uani 0.5 1 d D U P A -1
C14 C -0.328(4) -0.051(2) 0.079(2) 0.135(15) Uani 0.5 1 d D U P A -1
C15 C -0.354(4) -0.085(2) -0.014(2) 0.124(15) Uani 0.5 1 d D U P A -1
C16 C -0.319(4) -0.171(3) -0.061(2) 0.133(15) Uani 0.5 1 d D U P A -1
C17 C -0.257(3) -0.217(3) -0.011(2) 0.126(15) Uani 0.5 1 d D U P A -1
C18 C -0.155(3) -0.249(3) -0.037(2) 0.120(15) Uani 0.5 1 d D U P A -1
C19 C -0.067(3) -0.238(3) 0.043(2) 0.113(15) Uani 0.5 1 d D U P A -1
C20 C 0.057(3) -0.217(3) 0.046(2) 0.103(14) Uani 0.5 1 d D U P A -1
C21 C 0.137(3) -0.144(3) 0.125(2) 0.104(14) Uani 0.5 1 d D U P A -1
C22 C 0.244(3) -0.091(2) 0.117(2) 0.111(15) Uani 0.5 1 d D U P A -1
C23 C 0.283(4) 0.009(2) 0.163(3) 0.125(15) Uani 0.5 1 d D U P A -1
C24 C 0.217(4) 0.058(2) 0.219(3) 0.120(15) Uani 0.5 1 d D U P A -1
C25 C 0.202(4) 0.152(3) 0.215(3) 0.122(16) Uani 0.5 1 d D U P A -1
C26 C 0.099(3) 0.182(3) 0.237(3) 0.132(16) Uani 0.5 1 d D U P A -1
C27 C 0.034(3) 0.233(3) 0.188(3) 0.130(16) Uani 0.5 1 d D U P A -1
C28 C -0.090(3) 0.203(3) 0.183(3) 0.138(15) Uani 0.5 1 d D U P A -1
C29 C -0.177(3) 0.191(3) 0.107(2) 0.142(15) Uani 0.5 1 d D U P A -1
C30 C -0.280(3) 0.113(3) 0.077(2) 0.127(15) Uani 0.5 1 d D U P A -1
C31 C -0.307(4) 0.075(2) -0.021(2) 0.123(15) Uani 0.5 1 d D U P A -1
C32 C -0.343(4) -0.020(2) -0.066(2) 0.123(16) Uani 0.5 1 d D U P A -1
C33 C -0.304(4) -0.066(2) -0.144(3) 0.123(16) Uani 0.5 1 d D U P A -1
C34 C -0.291(4) -0.159(3) -0.143(3) 0.123(16) Uani 0.5 1 d D U P A -1
C35 C -0.196(3) -0.196(3) -0.173(3) 0.120(16) Uani 0.5 1 d D U P A -1
C36 C -0.129(3) -0.247(4) -0.120(3) 0.110(15) Uani 0.5 1 d D U P A -1
C37 C -0.007(3) -0.244(3) -0.121(3) 0.125(15) Uani 0.5 1 d D U P A -1
C38 C 0.083(3) -0.232(3) -0.041(2) 0.114(15) Uani 0.5 1 d D U P A -1
C39 C 0.192(3) -0.178(3) -0.046(2) 0.130(15) Uani 0.5 1 d D U P A -1
C40 C 0.269(4) -0.111(3) 0.029(2) 0.120(15) Uani 0.5 1 d D U P A -1
C41 C 0.327(4) -0.022(2) 0.022(2) 0.120(15) Uani 0.5 1 d D U P A -1
C42 C 0.329(4) 0.053(2) 0.103(2) 0.109(15) Uani 0.5 1 d D U P A -1
C43 C 0.321(4) 0.142(3) 0.102(2) 0.114(15) Uani 0.5 1 d D U P A -1
C44 C 0.251(4) 0.192(3) 0.155(3) 0.125(16) Uani 0.5 1 d D U P A -1
C45 C 0.187(3) 0.243(3) 0.106(2) 0.111(15) Uani 0.5 1 d D U P A -1
C46 C 0.069(3) 0.251(4) 0.112(2) 0.123(15) Uani 0.5 1 d D U P A -1
C47 C -0.025(3) 0.239(4) 0.031(2) 0.113(15) Uani 0.5 1 d D U P A -1
C48 C -0.147(3) 0.206(3) 0.027(2) 0.118(15) Uani 0.5 1 d D U P A -1
C49 C -0.227(3) 0.135(3) -0.050(2) 0.115(15) Uani 0.5 1 d D U P A -1
C50 C -0.190(3) 0.094(2) -0.131(3) 0.098(14) Uani 0.5 1 d D U P A -1
C51 C -0.232(3) -0.009(2) -0.180(3) 0.098(14) Uani 0.5 1 d D U P A -1
C52 C -0.159(3) -0.057(2) -0.230(3) 0.113(15) Uani 0.5 1 d D U P A -1
C53 C -0.140(3) -0.148(3) -0.225(3) 0.115(15) Uani 0.5 1 d D U P A -1
C54 C -0.020(3) -0.153(3) -0.228(3) 0.127(15) Uani 0.5 1 d D U P A -1
C55 C 0.043(3) -0.199(3) -0.178(3) 0.137(16) Uani 0.5 1 d D U P A -1
C56 C 0.169(3) -0.160(3) -0.133(2) 0.136(16) Uani 0.5 1 d D U P A -1
C57 C 0.224(3) -0.076(2) -0.140(2) 0.131(15) Uani 0.5 1 d D U P A -1
C58 C 0.307(4) -0.004(2) -0.060(2) 0.120(14) Uani 0.5 1 d D U P A -1
C59 C 0.290(3) 0.090(2) -0.063(2) 0.119(14) Uani 0.5 1 d D U P A -1
C60 C 0.300(3) 0.163(3) 0.015(2) 0.119(15) Uani 0.5 1 d D U P A -1
C61 C 0.210(3) 0.220(3) 0.017(2) 0.118(15) Uani 0.5 1 d D U P A -1
C62 C 0.123(3) 0.209(3) -0.059(2) 0.096(14) Uani 0.5 1 d D U P A -1
C63 C 0.003(3) 0.216(3) -0.056(2) 0.107(15) Uani 0.5 1 d D U P A -1
C64 C -0.078(3) 0.145(3) -0.133(2) 0.107(14) Uani 0.5 1 d D U P A -1
C65 C -0.010(3) 0.093(2) -0.188(3) 0.104(14) Uani 0.5 1 d D U P A -1
C66 C -0.048(3) -0.003(2) -0.232(3) 0.114(14) Uani 0.5 1 d D U P A -1
C67 C 0.037(3) -0.064(2) -0.237(3) 0.127(15) Uani 0.5 1 d D U P A -1
C68 C 0.155(3) -0.026(2) -0.192(3) 0.135(15) Uani 0.5 1 d D U P A -1
C69 C 0.196(3) 0.076(2) -0.145(2) 0.124(15) Uani 0.5 1 d D U P A -1
C70 C 0.116(3) 0.136(2) -0.145(2) 0.102(14) Uani 0.5 1 d D U P A -1
Cl1 Cl -0.0234(15) -0.1851(14) 0.4159(12) 0.121(8) Uani 0.5 1 d . . P B -1
C119 C 0.004(8) 0.097(7) 0.575(5) 0.22(3) Uani 0.5 1 d G U P B -1
H1 H 0.0155 0.1629 0.6079 0.261 Uiso 0.5 1 calc R U P B -1
C120 C 0.074(7) 0.042(8) 0.609(4) 0.22(3) Uani 0.5 1 d G U P B -1
H2 H 0.1332 0.0696 0.6652 0.260 Uiso 0.5 1 calc R U P B -1
C121 C 0.057(7) -0.055(8) 0.562(6) 0.22(3) Uani 0.5 1 d G U P B -1
H3 H 0.1047 -0.0927 0.5850 0.259 Uiso 0.5 1 calc R U P B -1
C122 C -0.030(7) -0.096(6) 0.480(6) 0.21(3) Uani 0.5 1 d G U P B -1
C123 C -0.100(6) -0.040(8) 0.446(4) 0.22(3) Uani 0.5 1 d G U P B -1
H4 H -0.1593 -0.0684 0.3902 0.266 Uiso 0.5 1 calc R U P B -1
C124 C -0.083(7) 0.056(8) 0.494(6) 0.23(3) Uani 0.5 1 d G U P B -1
H5 H -0.1308 0.0939 0.4704 0.273 Uiso 0.5 1 calc R U P B -1
C71 C 0.454(3) 0.393(2) 0.3666(19) 0.084(11) Uani 1 1 d . . . . .
C72 C 0.481(3) 0.458(2) 0.3207(17) 0.091(12) Uani 1 1 d . . . . .
H6 H 0.5558 0.4679 0.3074 0.110 Uiso 1 1 calc R U . . .
C73 C 0.392(3) 0.507(2) 0.2943(18) 0.083(10) Uani 1 1 d . . . . .
H7 H 0.4126 0.5528 0.2655 0.100 Uiso 1 1 calc R U . . .
C74 C 0.281(3) 0.494(2) 0.3075(19) 0.076(10) Uani 1 1 d . . . . .
C75 C 0.251(3) 0.424(2) 0.3542(17) 0.061(8) Uani 1 1 d . . . . .
C76 C 0.339(3) 0.379(2) 0.3909(19) 0.067(9) Uani 1 1 d . . . . .
C77 C 0.317(3) 0.321(2) 0.447(2) 0.088(11) Uani 1 1 d . . . . .
H8 H 0.3762 0.2906 0.4687 0.105 Uiso 1 1 calc R U . . .
C78 C 0.211(4) 0.310(2) 0.467(2) 0.105(13) Uani 1 1 d . . . . .
H9 H 0.1975 0.2740 0.5065 0.126 Uiso 1 1 calc R U . . .
C79 C 0.120(3) 0.351(3) 0.431(2) 0.097(11) Uani 1 1 d . . . . .
H10 H 0.0440 0.3388 0.4421 0.116 Uiso 1 1 calc R U . . .
C80 C 0.141(3) 0.409(2) 0.379(2) 0.078(10) Uani 1 1 d . . . . .
H11 H 0.0805 0.4401 0.3600 0.094 Uiso 1 1 calc R U . . .
C81 C 0.191(3) 0.546(2) 0.2753(17) 0.054(8) Uani 1 1 d . . . . .
C82 C 0.223(3) 0.646(2) 0.3014(17) 0.073(10) Uani 1 1 d . . . . .
H12 H 0.3001 0.6777 0.3395 0.088 Uiso 1 1 calc R U . . .
C83 C 0.148(3) 0.700(2) 0.274(2) 0.098(12) Uani 1 1 d . . . . .
H13 H 0.1707 0.7675 0.2954 0.118 Uiso 1 1 calc R U . . .
C84 C 0.035(3) 0.651(3) 0.214(2) 0.102(13) Uani 1 1 d . . . . .
H14 H -0.0187 0.6876 0.1963 0.122 Uiso 1 1 calc R U . . .
C85 C -0.001(3) 0.550(2) 0.1776(19) 0.073(10) Uani 1 1 d . . . . .
C86 C 0.075(3) 0.499(2) 0.2157(17) 0.069(9) Uani 1 1 d . . . . .
H15 H 0.0494 0.4322 0.2016 0.083 Uiso 1 1 calc R U . . .
C87 C -0.117(3) 0.507(2) 0.111(2) 0.079(11) Uani 1 1 d . . . . .
C88 C -0.135(3) 0.523(2) 0.028(3) 0.100(12) Uani 1 1 d . . . . .
H16 H -0.0750 0.5653 0.0171 0.120 Uiso 1 1 calc R U . . .
C89 C -0.244(3) 0.478(2) -0.043(2) 0.093(12) Uani 1 1 d . . . . .
H17 H -0.2578 0.4947 -0.0968 0.112 Uiso 1 1 calc R U . . .
C90 C -0.326(3) 0.412(2) -0.0324(17) 0.054(8) Uani 1 1 d . . . . .
C91 C -0.310(3) 0.3910(19) 0.0511(19) 0.054(8) Uani 1 1 d . U . . .
C92 C -0.202(3) 0.438(2) 0.1261(19) 0.067(9) Uani 1 1 d . . . . .
C93 C -0.198(2) 0.417(2) 0.209(2) 0.088(12) Uani 1 1 d . . . . .
H18 H -0.1319 0.4498 0.2600 0.106 Uiso 1 1 calc R U . . .
C94 C -0.283(3) 0.353(3) 0.2186(19) 0.090(12) Uani 1 1 d . . . . .
H19 H -0.2714 0.3358 0.2724 0.108 Uiso 1 1 calc R U . . .
C95 C -0.389(3) 0.311(2) 0.150(2) 0.119(13) Uani 1 1 d . . . . .
H20 H -0.4525 0.2703 0.1589 0.142 Uiso 1 1 calc R U . . .
C96 C -0.398(2) 0.331(2) 0.0699(18) 0.075(10) Uani 1 1 d . . . . .
H21 H -0.4694 0.3020 0.0234 0.090 Uiso 1 1 calc R U . . .
C97 C 0.440(3) -0.362(3) 0.110(2) 0.089(12) Uani 1 1 d . . . . .
C98 C 0.530(3) -0.409(2) 0.1281(18) 0.094(11) Uani 1 1 d . . . . .
H22 H 0.5260 -0.4725 0.0923 0.112 Uiso 1 1 calc R U . . .
C99 C 0.630(2) -0.358(2) 0.2022(18) 0.068(9) Uani 1 1 d . U . . .
H23 H 0.6919 -0.3886 0.2182 0.081 Uiso 1 1 calc R U . . .
C100 C 0.638(3) -0.263(2) 0.2523(18) 0.096(12) Uani 1 1 d . . . . .
H24 H 0.7067 -0.2306 0.3005 0.116 Uiso 1 1 calc R U . . .
C101 C 0.554(3) -0.215(2) 0.236(2) 0.082(10) Uani 1 1 d . U . . .
C102 C 0.452(2) -0.268(2) 0.162(2) 0.070(9) Uani 1 1 d . . . . .
H25 H 0.3893 -0.2365 0.1474 0.084 Uiso 1 1 calc R U . . .
C103 C 0.562(3) -0.112(2) 0.283(2) 0.083(10) Uani 1 1 d . U . . .
C104 C 0.539(2) -0.052(2) 0.2320(17) 0.081(10) Uani 1 1 d . . . . .
H26 H 0.5133 -0.0802 0.1678 0.097 Uiso 1 1 calc R U . . .
C105 C 0.553(3) 0.049(2) 0.270(2) 0.102(12) Uani 1 1 d . . . . .
H27 H 0.5284 0.0858 0.2329 0.123 Uiso 1 1 calc R U . . .
C106 C 0.603(3) 0.092(3) 0.363(2) 0.094(12) Uani 1 1 d . . . . .
C107 C 0.619(3) 0.033(3) 0.419(2) 0.110(13) Uani 1 1 d . . . . .
C108 C 0.601(3) -0.068(3) 0.382(2) 0.110(13) Uani 1 1 d . . . . .
C109 C 0.624(3) -0.124(2) 0.443(2) 0.127(13) Uani 1 1 d . U . . .
H28 H 0.6129 -0.1914 0.4197 0.152 Uiso 1 1 calc R U . . .
C110 C 0.662(4) -0.076(3) 0.537(2) 0.17(2) Uani 1 1 d . . . . .
H29 H 0.6808 -0.1119 0.5769 0.205 Uiso 1 1 calc R U . . .
C111 C 0.673(3) 0.023(3) 0.574(2) 0.147(17) Uani 1 1 d . . . . .
H30 H 0.6939 0.0532 0.6383 0.176 Uiso 1 1 calc R U . . .
C112 C 0.654(3) 0.075(2) 0.517(2) 0.130(15) Uani 1 1 d . . . . .
H31 H 0.6630 0.1422 0.5429 0.156 Uiso 1 1 calc R U . . .
C113 C 0.617(3) 0.194(2) 0.3942(19) 0.080(11) Uani 1 1 d . . . . .
C114 C 0.738(3) 0.255(3) 0.4467(17) 0.082(11) Uani 1 1 d . . . . .
H32 H 0.8016 0.2261 0.4635 0.098 Uiso 1 1 calc R U . . .
C115 C 0.756(3) 0.354(2) 0.4706(17) 0.084(11) Uani 1 1 d . . . . .
H33 H 0.8325 0.3917 0.5051 0.101 Uiso 1 1 calc R U . . .
C116 C 0.664(3) 0.400(2) 0.4449(17) 0.081(10) Uani 1 1 d . . . . .
H34 H 0.6779 0.4673 0.4596 0.097 Uiso 1 1 calc R U . . .
C117 C 0.549(3) 0.341(2) 0.3958(18) 0.073(10) Uani 1 1 d . . . . .
C118 C 0.532(3) 0.242(2) 0.3688(17) 0.077(10) Uani 1 1 d . . . . .
H35 H 0.4566 0.2048 0.3306 0.092 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 121(2) . . ?
C2 C1 C6 118(2) . . ?
C9 C1 C6 107.4(19) . . ?
C1 C2 C3 120(2) . . ?
C1 C2 C12 118(2) . . ?
C3 C2 C12 107.4(19) . . ?
C4 C3 C2 122(2) . . ?
C4 C3 C14 120(2) . . ?
C2 C3 C14 108.5(19) . . ?
C3 C4 C17 120(2) . . ?
C3 C4 C5 118(2) . . ?
C17 C4 C5 107.8(19) . . ?
C6 C5 C19 121(2) . . ?
C6 C5 C4 120(2) . . ?
C19 C5 C4 106.8(19) . . ?
C5 C6 C7 121(2) . . ?
C5 C6 C1 122(2) . . ?
C7 C6 C1 107.7(18) . . ?
C8 C7 C21 119(2) . . ?
C8 C7 C6 108.5(19) . . ?
C21 C7 C6 120(2) . . ?
C24 C8 C7 121(2) . . ?
C24 C8 C9 120(2) . . ?
C7 C8 C9 108.2(19) . . ?
C10 C9 C8 120(2) . . ?
C10 C9 C1 121(2) . . ?
C8 C9 C1 108.0(19) . . ?
C9 C10 C26 121(3) . . ?
C9 C10 C11 118(2) . . ?
C26 C10 C11 106.8(19) . . ?
C12 C11 C10 121(2) . . ?
C12 C11 C28 118(2) . . ?
C10 C11 C28 108.0(19) . . ?
C11 C12 C2 121(2) . . ?
C11 C12 C13 121(2) . . ?
C2 C12 C13 108.4(18) . . ?
C30 C13 C14 118(2) . . ?
C30 C13 C12 119(2) . . ?
C14 C13 C12 107.3(19) . . ?
C15 C14 C3 119(2) . . ?
C15 C14 C13 121(2) . . ?
C3 C14 C13 108.2(19) . . ?
C14 C15 C16 122(2) . . ?
C14 C15 C32 120(2) . . ?
C16 C15 C32 107.5(19) . . ?
C17 C16 C34 123(2) . . ?
C17 C16 C15 119(2) . . ?
C34 C16 C15 108.0(19) . . ?
C16 C17 C18 119(3) . . ?
C16 C17 C4 121(2) . . ?
C18 C17 C4 107.8(19) . . ?
C19 C18 C36 124(2) . . ?
C19 C18 C17 108.2(19) . . ?
C36 C18 C17 121(2) . . ?
C18 C19 C20 120(2) . . ?
C18 C19 C5 109(2) . . ?
C20 C19 C5 120(2) . . ?
C38 C20 C19 116(2) . . ?
C38 C20 C21 119(2) . . ?
C19 C20 C21 118(2) . . ?
C22 C21 C7 116(2) . . ?
C22 C21 C20 120(2) . . ?
C7 C21 C20 120(2) . . ?
C23 C22 C21 121(2) . . ?
C23 C22 C40 107.9(19) . . ?
C21 C22 C40 119(2) . . ?
C24 C23 C22 120(3) . . ?
C24 C23 C42 119(2) . . ?
C22 C23 C42 108.8(19) . . ?
C23 C24 C8 117(2) . . ?
C23 C24 C25 118(2) . . ?
C8 C24 C25 120(2) . . ?
C26 C25 C44 116(2) . . ?
C26 C25 C24 117(2) . . ?
C44 C25 C24 120(2) . . ?
C25 C26 C27 122(2) . . ?
C25 C26 C10 121(2) . . ?
C27 C26 C10 109.7(19) . . ?
C26 C27 C46 120(3) . . ?
C26 C27 C28 108(2) . . ?
C46 C27 C28 120(2) . . ?
C29 C28 C27 122(2) . . ?
C29 C28 C11 121(2) . . ?
C27 C28 C11 107.5(18) . . ?
C28 C29 C48 120(3) . . ?
C28 C29 C30 120(2) . . ?
C48 C29 C30 108.3(19) . . ?
C13 C30 C29 120(2) . . ?
C13 C30 C31 120(2) . . ?
C29 C30 C31 107.0(19) . . ?
C32 C31 C49 121(3) . . ?
C32 C31 C30 121(2) . . ?
C49 C31 C30 107.6(19) . . ?
C31 C32 C33 122(3) . . ?
C31 C32 C15 119(2) . . ?
C33 C32 C15 107.5(19) . . ?
C34 C33 C51 124(2) . . ?
C34 C33 C32 109.0(19) . . ?
C51 C33 C32 119(2) . . ?
C33 C34 C35 119(3) . . ?
C33 C34 C16 108(2) . . ?
C35 C34 C16 120(2) . . ?
C53 C35 C34 116(2) . . ?
C53 C35 C36 120(2) . . ?
C34 C35 C36 118(2) . . ?
C18 C36 C37 115(2) . . ?
C18 C36 C35 119(2) . . ?
C37 C36 C35 118(2) . . ?
C38 C37 C36 122(2) . . ?
C38 C37 C55 109(2) . . ?
C36 C37 C55 119(2) . . ?
C37 C38 C20 122(3) . . ?
C37 C38 C39 108.2(19) . . ?
C20 C38 C39 119(2) . . ?
C40 C39 C38 122(3) . . ?
C40 C39 C56 120(2) . . ?
C38 C39 C56 107.4(19) . . ?
C39 C40 C22 121(2) . . ?
C39 C40 C41 120(2) . . ?
C22 C40 C41 108.1(19) . . ?
C58 C41 C42 119(2) . . ?
C58 C41 C40 122(2) . . ?
C42 C41 C40 107(2) . . ?
C43 C42 C41 122(2) . . ?
C43 C42 C23 124(2) . . ?
C41 C42 C23 107.5(18) . . ?
C42 C43 C44 118(3) . . ?
C42 C43 C60 120(2) . . ?
C44 C43 C60 107.4(19) . . ?
C25 C44 C45 122(2) . . ?
C25 C44 C43 120(2) . . ?
C45 C44 C43 109.4(19) . . ?
C46 C45 C44 120(3) . . ?
C46 C45 C61 118(2) . . ?
C44 C45 C61 108(2) . . ?
C45 C46 C27 117(2) . . ?
C45 C46 C47 121(2) . . ?
C27 C46 C47 118(2) . . ?
C63 C47 C48 115(2) . . ?
C63 C47 C46 119(2) . . ?
C48 C47 C46 120(2) . . ?
C49 C48 C47 123(3) . . ?
C49 C48 C29 107.7(19) . . ?
C47 C48 C29 120(2) . . ?
C48 C49 C50 122(2) . . ?
C48 C49 C31 109.2(19) . . ?
C50 C49 C31 119(2) . . ?
C49 C50 C64 114(2) . . ?
C49 C50 C51 120(2) . . ?
C64 C50 C51 121(2) . . ?
C52 C51 C33 115(2) . . ?
C52 C51 C50 119(2) . . ?
C33 C51 C50 119(2) . . ?
C51 C52 C53 120(2) . . ?
C51 C52 C66 118(2) . . ?
C53 C52 C66 108.6(19) . . ?
C35 C53 C52 123(2) . . ?
C35 C53 C54 119(2) . . ?
C52 C53 C54 108.5(19) . . ?
C55 C54 C53 120(2) . . ?
C55 C54 C67 121(2) . . ?
C53 C54 C67 107.9(19) . . ?
C54 C55 C37 122(3) . . ?
C54 C55 C56 120(2) . . ?
C37 C55 C56 107.6(19) . . ?
C57 C56 C55 120(2) . . ?
C57 C56 C39 120(2) . . ?
C55 C56 C39 107.4(19) . . ?
C56 C57 C58 121(2) . . ?
C56 C57 C68 119(2) . . ?
C58 C57 C68 107.6(19) . . ?
C41 C58 C57 118(2) . . ?
C41 C58 C59 120(2) . . ?
C57 C58 C59 108.2(19) . . ?
C60 C59 C58 120(2) . . ?
C60 C59 C69 120(2) . . ?
C58 C59 C69 108.2(19) . . ?
C59 C60 C61 118(2) . . ?
C59 C60 C43 119(2) . . ?
C61 C60 C43 107.0(19) . . ?
C62 C61 C45 121(2) . . ?
C62 C61 C60 122(2) . . ?
C45 C61 C60 107.9(18) . . ?
C61 C62 C63 122(2) . . ?
C61 C62 C70 120(2) . . ?
C63 C62 C70 107.7(18) . . ?
C64 C63 C47 120(3) . . ?
C64 C63 C62 108.7(19) . . ?
C47 C63 C62 119(2) . . ?
C63 C64 C50 123(2) . . ?
C63 C64 C65 108.5(19) . . ?
C50 C64 C65 118(2) . . ?
C66 C65 C64 121(2) . . ?
C66 C65 C70 121(2) . . ?
C64 C65 C70 108.0(18) . . ?
C65 C66 C52 123(2) . . ?
C65 C66 C67 120(2) . . ?
C52 C66 C67 107.6(18) . . ?
C68 C67 C54 118(2) . . ?
C68 C67 C66 120(2) . . ?
C54 C67 C66 107.1(19) . . ?
C67 C68 C69 121(2) . . ?
C67 C68 C57 121(2) . . ?
C69 C68 C57 108.5(19) . . ?
C70 C69 C68 120(2) . . ?
C70 C69 C59 121(2) . . ?
C68 C69 C59 107.6(19) . . ?
C69 C70 C65 119(2) . . ?
C69 C70 C62 118(2) . . ?
C65 C70 C62 106.8(19) . . ?
C120 C119 C124 120.0 . . ?
C120 C119 H1 120.0 . . ?
C124 C119 H1 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H2 120.0 . . ?
C119 C120 H2 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H3 120.0 . . ?
C120 C121 H3 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 Cl1 120(6) . . ?
C123 C122 Cl1 117(7) . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H4 120.0 . . ?
C122 C123 H4 120.0 . . ?
C123 C124 C119 120.0 . . ?
C123 C124 H5 120.0 . . ?
C119 C124 H5 120.0 . . ?
C72 C71 C76 121(3) . . ?
C72 C71 C117 119(3) . . ?
C76 C71 C117 120(3) . . ?
C71 C72 C73 119(3) . . ?
C71 C72 H6 120.7 . . ?
C73 C72 H6 120.7 . . ?
C74 C73 C72 125(3) . . ?
C74 C73 H7 117.7 . . ?
C72 C73 H7 117.7 . . ?
C73 C74 C81 122(3) . . ?
C73 C74 C75 117(3) . . ?
C81 C74 C75 121(3) . . ?
C80 C75 C76 115(3) . . ?
C80 C75 C74 123(3) . . ?
C76 C75 C74 121(3) . . ?
C75 C76 C77 122(3) . . ?
C75 C76 C71 117(3) . . ?
C77 C76 C71 121(3) . . ?
C78 C77 C76 120(3) . . ?
C78 C77 H8 120.1 . . ?
C76 C77 H8 120.1 . . ?
C77 C78 C79 120(3) . . ?
C77 C78 H9 119.9 . . ?
C79 C78 H9 119.9 . . ?
C80 C79 C78 121(3) . . ?
C80 C79 H10 119.6 . . ?
C78 C79 H10 119.6 . . ?
C79 C80 C75 122(3) . . ?
C79 C80 H11 119.1 . . ?
C75 C80 H11 119.1 . . ?
C82 C81 C86 118(2) . . ?
C82 C81 C74 118(3) . . ?
C86 C81 C74 124(3) . . ?
C83 C82 C81 123(3) . . ?
C83 C82 H12 118.5 . . ?
C81 C82 H12 118.5 . . ?
C82 C83 C84 117(3) . . ?
C82 C83 H13 121.3 . . ?
C84 C83 H13 121.3 . . ?
C85 C84 C83 124(3) . . ?
C85 C84 H14 118.2 . . ?
C83 C84 H14 118.2 . . ?
C86 C85 C84 115(3) . . ?
C86 C85 C87 125(3) . . ?
C84 C85 C87 119(3) . . ?
C85 C86 C81 122(3) . . ?
C85 C86 H15 119.1 . . ?
C81 C86 H15 119.1 . . ?
C88 C87 C92 120(3) . . ?
C88 C87 C85 118(3) . . ?
C92 C87 C85 121(3) . . ?
C87 C88 C89 121(3) . . ?
C87 C88 H16 119.4 . . ?
C89 C88 H16 119.4 . . ?
C90 C89 C88 120(3) . . ?
C90 C89 H17 119.8 . . ?
C88 C89 H17 119.8 . . ?
C89 C90 C91 120(3) . . ?
C89 C90 C97 120(3) . 2 ?
C91 C90 C97 120(3) . 2 ?
C96 C91 C90 123(3) . . ?
C96 C91 C92 116(3) . . ?
C90 C91 C92 121(3) . . ?
C87 C92 C93 126(3) . . ?
C87 C92 C91 117(3) . . ?
C93 C92 C91 117(3) . . ?
C94 C93 C92 123(3) . . ?
C94 C93 H18 118.6 . . ?
C92 C93 H18 118.6 . . ?
C93 C94 C95 121(3) . . ?
C93 C94 H19 119.4 . . ?
C95 C94 H19 119.4 . . ?
C96 C95 C94 117(3) . . ?
C96 C95 H20 121.3 . . ?
C94 C95 H20 121.3 . . ?
C95 C96 C91 125(3) . . ?
C95 C96 H21 117.3 . . ?
C91 C96 H21 117.3 . . ?
C98 C97 C102 120(3) . . ?
C98 C97 C90 121(3) . 2 ?
C102 C97 C90 119(3) . 2 ?
C97 C98 C99 117(3) . . ?
C97 C98 H22 121.4 . . ?
C99 C98 H22 121.4 . . ?
C100 C99 C98 121(3) . . ?
C100 C99 H23 119.5 . . ?
C98 C99 H23 119.5 . . ?
C101 C100 C99 123(3) . . ?
C101 C100 H24 118.3 . . ?
C99 C100 H24 118.3 . . ?
C100 C101 C102 116(3) . . ?
C100 C101 C103 125(3) . . ?
C102 C101 C103 119(3) . . ?
C97 C102 C101 123(3) . . ?
C97 C102 H25 118.6 . . ?
C101 C102 H25 118.6 . . ?
C104 C103 C108 118(3) . . ?
C104 C103 C101 119(3) . . ?
C108 C103 C101 123(3) . . ?
C103 C104 C105 124(3) . . ?
C103 C104 H26 118.1 . . ?
C105 C104 H26 118.1 . . ?
C106 C105 C104 119(3) . . ?
C106 C105 H27 120.7 . . ?
C104 C105 H27 120.7 . . ?
C105 C106 C107 119(3) . . ?
C105 C106 C113 114(3) . . ?
C107 C106 C113 126(3) . . ?
C106 C107 C108 123(3) . . ?
C106 C107 C112 120(3) . . ?
C108 C107 C112 117(3) . . ?
C107 C108 C109 120(3) . . ?
C107 C108 C103 117(3) . . ?
C109 C108 C103 122(3) . . ?
C110 C109 C108 119(3) . . ?
C110 C109 H28 120.7 . . ?
C108 C109 H28 120.7 . . ?
C109 C110 C111 122(3) . . ?
C109 C110 H29 119.0 . . ?
C111 C110 H29 119.0 . . ?
C112 C111 C110 119(3) . . ?
C112 C111 H30 120.5 . . ?
C110 C111 H30 120.5 . . ?
C111 C112 C107 123(3) . . ?
C111 C112 H31 118.4 . . ?
C107 C112 H31 118.4 . . ?
C118 C113 C106 125(4) . . ?
C118 C113 C114 116(3) . . ?
C106 C113 C114 119(3) . . ?
C115 C114 C113 120(3) . . ?
C115 C114 H32 120.0 . . ?
C113 C114 H32 120.0 . . ?
C114 C115 C116 122(3) . . ?
C114 C115 H33 119.1 . . ?
C116 C115 H33 119.1 . . ?
C115 C116 C117 117(3) . . ?
C115 C116 H34 121.3 . . ?
C117 C116 H34 121.3 . . ?
C118 C117 C116 121(3) . . ?
C118 C117 C71 124(3) . . ?
C116 C117 C71 115(3) . . ?
C113 C118 C117 124(3) . . ?
C113 C118 H35 118.0 . . ?
C117 C118 H35 118.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.39(2) . ?
C1 C9 1.45(2) . ?
C1 C6 1.46(2) . ?
C2 C3 1.46(2) . ?
C2 C12 1.47(2) . ?
C3 C4 1.380(19) . ?
C3 C14 1.46(2) . ?
C4 C17 1.45(2) . ?
C4 C5 1.46(2) . ?
C5 C6 1.371(19) . ?
C5 C19 1.45(2) . ?
C6 C7 1.44(2) . ?
C7 C8 1.44(2) . ?
C7 C21 1.440(19) . ?
C8 C24 1.426(19) . ?
C8 C9 1.44(2) . ?
C9 C10 1.38(2) . ?
C10 C26 1.43(2) . ?
C10 C11 1.45(2) . ?
C11 C12 1.373(19) . ?
C11 C28 1.46(2) . ?
C12 C13 1.47(2) . ?
C13 C30 1.382(19) . ?
C13 C14 1.46(2) . ?
C14 C15 1.37(2) . ?
C15 C16 1.45(2) . ?
C15 C32 1.45(2) . ?
C16 C17 1.370(19) . ?
C16 C34 1.44(2) . ?
C17 C18 1.45(2) . ?
C18 C19 1.42(2) . ?
C18 C36 1.426(19) . ?
C19 C20 1.435(19) . ?
C20 C38 1.431(19) . ?
C20 C21 1.458(19) . ?
C21 C22 1.430(19) . ?
C22 C23 1.42(2) . ?
C22 C40 1.44(2) . ?
C23 C24 1.419(19) . ?
C23 C42 1.446(19) . ?
C24 C25 1.46(2) . ?
C25 C26 1.421(19) . ?
C25 C44 1.428(19) . ?
C26 C27 1.43(2) . ?
C27 C46 1.431(19) . ?
C27 C28 1.44(2) . ?
C28 C29 1.364(19) . ?
C29 C48 1.45(2) . ?
C29 C30 1.45(2) . ?
C30 C31 1.45(2) . ?
C31 C32 1.362(19) . ?
C31 C49 1.438(19) . ?
C32 C33 1.44(2) . ?
C33 C34 1.42(2) . ?
C33 C51 1.435(19) . ?
C34 C35 1.434(19) . ?
C35 C53 1.426(19) . ?
C35 C36 1.474(19) . ?
C36 C37 1.43(2) . ?
C37 C38 1.43(2) . ?
C37 C55 1.43(2) . ?
C38 C39 1.44(2) . ?
C39 C40 1.363(19) . ?
C39 C56 1.47(2) . ?
C40 C41 1.45(2) . ?
C41 C58 1.384(19) . ?
C41 C42 1.45(2) . ?
C42 C43 1.357(19) . ?
C43 C44 1.44(2) . ?
C43 C60 1.47(2) . ?
C44 C45 1.43(2) . ?
C45 C46 1.43(2) . ?
C45 C61 1.45(2) . ?
C46 C47 1.465(19) . ?
C47 C63 1.43(2) . ?
C47 C48 1.43(2) . ?
C48 C49 1.42(2) . ?
C49 C50 1.428(19) . ?
C50 C64 1.436(19) . ?
C50 C51 1.473(19) . ?
C51 C52 1.427(19) . ?
C52 C53 1.43(2) . ?
C52 C66 1.44(2) . ?
C53 C54 1.44(2) . ?
C54 C55 1.369(19) . ?
C54 C67 1.46(2) . ?
C55 C56 1.45(2) . ?
C56 C57 1.368(19) . ?
C57 C58 1.46(2) . ?
C57 C68 1.47(2) . ?
C58 C59 1.47(2) . ?
C59 C60 1.375(19) . ?
C59 C69 1.47(2) . ?
C60 C61 1.46(2) . ?
C61 C62 1.366(19) . ?
C62 C63 1.44(2) . ?
C62 C70 1.46(2) . ?
C63 C64 1.43(2) . ?
C64 C65 1.443(19) . ?
C65 C66 1.366(19) . ?
C65 C70 1.46(2) . ?
C66 C67 1.46(2) . ?
C67 C68 1.371(19) . ?
C68 C69 1.46(2) . ?
C69 C70 1.386(19) . ?
Cl1 C122 1.46(9) . ?
C119 C120 1.3900 . ?
C119 C124 1.3900 . ?
C119 H1 0.9500 . ?
C120 C121 1.3900 . ?
C120 H2 0.9500 . ?
C121 C122 1.3900 . ?
C121 H3 0.9500 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C123 H4 0.9500 . ?
C124 H5 0.9500 . ?
C71 C72 1.40(3) . ?
C71 C76 1.48(4) . ?
C71 C117 1.53(4) . ?
C72 C73 1.43(4) . ?
C72 H6 0.9500 . ?
C73 C74 1.36(3) . ?
C73 H7 0.9500 . ?
C74 C81 1.49(3) . ?
C74 C75 1.49(3) . ?
C75 C80 1.43(3) . ?
C75 C76 1.43(3) . ?
C76 C77 1.44(3) . ?
C77 C78 1.35(4) . ?
C77 H8 0.9500 . ?
C78 C79 1.42(4) . ?
C78 H9 0.9500 . ?
C79 C80 1.38(3) . ?
C79 H10 0.9500 . ?
C80 H11 0.9500 . ?
C81 C82 1.41(3) . ?
C81 C86 1.44(3) . ?
C82 C83 1.36(3) . ?
C82 H12 0.9500 . ?
C83 C84 1.42(4) . ?
C83 H13 0.9500 . ?
C84 C85 1.42(4) . ?
C84 H14 0.9500 . ?
C85 C86 1.41(3) . ?
C85 C87 1.47(4) . ?
C86 H15 0.9500 . ?
C87 C88 1.40(3) . ?
C87 C92 1.43(3) . ?
C88 C89 1.44(4) . ?
C88 H16 0.9500 . ?
C89 C90 1.34(3) . ?
C89 H17 0.9500 . ?
C90 C91 1.43(3) . ?
C90 C97 1.55(3) 2 ?
C91 C96 1.40(3) . ?
C91 C92 1.47(3) . ?
C92 C93 1.44(3) . ?
C93 C94 1.34(3) . ?
C93 H18 0.9500 . ?
C94 C95 1.40(3) . ?
C94 H19 0.9500 . ?
C95 C96 1.38(3) . ?
C95 H20 0.9500 . ?
C96 H21 0.9500 . ?
C97 C98 1.38(4) . ?
C97 C102 1.38(3) . ?
C97 C90 1.55(3) 2 ?
C98 C99 1.42(3) . ?
C98 H22 0.9500 . ?
C99 C100 1.40(3) . ?
C99 H23 0.9500 . ?
C100 C101 1.32(3) . ?
C100 H24 0.9500 . ?
C101 C102 1.45(3) . ?
C101 C103 1.50(3) . ?
C102 H25 0.9500 . ?
C103 C104 1.39(3) . ?
C103 C108 1.47(3) . ?
C104 C105 1.44(3) . ?
C104 H26 0.9500 . ?
C105 C106 1.39(3) . ?
C105 H27 0.9500 . ?
C106 C107 1.42(3) . ?
C106 C113 1.44(4) . ?
C107 C108 1.43(4) . ?
C107 C112 1.46(3) . ?
C108 C109 1.46(3) . ?
C109 C110 1.40(3) . ?
C109 H28 0.9500 . ?
C110 C111 1.41(4) . ?
C110 H29 0.9500 . ?
C111 C112 1.36(3) . ?
C111 H30 0.9500 . ?
C112 H31 0.9500 . ?
C113 C118 1.37(3) . ?
C113 C114 1.50(4) . ?
C114 C115 1.39(3) . ?
C114 H32 0.9500 . ?
C115 C116 1.42(3) . ?
C115 H33 0.9500 . ?
C116 C117 1.43(3) . ?
C116 H34 0.9500 . ?
C117 C118 1.40(3) . ?
C118 H35 0.9500 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 134(4) . . . . ?
C6 C1 C2 C3 -1(5) . . . . ?
C9 C1 C2 C12 0(5) . . . . ?
C6 C1 C2 C12 -135(4) . . . . ?
C1 C2 C3 C4 4(6) . . . . ?
C12 C2 C3 C4 142(4) . . . . ?
C1 C2 C3 C14 -141(4) . . . . ?
C12 C2 C3 C14 -3(4) . . . . ?
C2 C3 C4 C17 -138(4) . . . . ?
C14 C3 C4 C17 3(6) . . . . ?
C2 C3 C4 C5 -4(6) . . . . ?
C14 C3 C4 C5 137(4) . . . . ?
C3 C4 C5 C6 2(5) . . . . ?
C17 C4 C5 C6 141(4) . . . . ?
C3 C4 C5 C19 -141(4) . . . . ?
C17 C4 C5 C19 -2(4) . . . . ?
C19 C5 C6 C7 -3(6) . . . . ?
C4 C5 C6 C7 -141(4) . . . . ?
C19 C5 C6 C1 139(4) . . . . ?
C4 C5 C6 C1 1(6) . . . . ?
C2 C1 C6 C5 -1(6) . . . . ?
C9 C1 C6 C5 -142(4) . . . . ?
C2 C1 C6 C7 145(4) . . . . ?
C9 C1 C6 C7 4(4) . . . . ?
C5 C6 C7 C8 143(4) . . . . ?
C1 C6 C7 C8 -3(4) . . . . ?
C5 C6 C7 C21 1(6) . . . . ?
C1 C6 C7 C21 -145(4) . . . . ?
C21 C7 C8 C24 -1(6) . . . . ?
C6 C7 C8 C24 -143(4) . . . . ?
C21 C7 C8 C9 143(4) . . . . ?
C6 C7 C8 C9 1(4) . . . . ?
C24 C8 C9 C10 1(6) . . . . ?
C7 C8 C9 C10 -144(4) . . . . ?
C24 C8 C9 C1 146(4) . . . . ?
C7 C8 C9 C1 1(5) . . . . ?
C2 C1 C9 C10 1(6) . . . . ?
C6 C1 C9 C10 141(4) . . . . ?
C2 C1 C9 C8 -143(4) . . . . ?
C6 C1 C9 C8 -3(4) . . . . ?
C8 C9 C10 C26 3(6) . . . . ?
C1 C9 C10 C26 -137(4) . . . . ?
C8 C9 C10 C11 139(4) . . . . ?
C1 C9 C10 C11 -2(6) . . . . ?
C9 C10 C11 C12 0(6) . . . . ?
C26 C10 C11 C12 141(4) . . . . ?
C9 C10 C11 C28 -141(4) . . . . ?
C26 C10 C11 C28 0(5) . . . . ?
C10 C11 C12 C2 2(6) . . . . ?
C28 C11 C12 C2 139(4) . . . . ?
C10 C11 C12 C13 -140(4) . . . . ?
C28 C11 C12 C13 -3(6) . . . . ?
C1 C2 C12 C11 -2(6) . . . . ?
C3 C2 C12 C11 -141(4) . . . . ?
C1 C2 C12 C13 144(4) . . . . ?
C3 C2 C12 C13 5(4) . . . . ?
C11 C12 C13 C30 3(6) . . . . ?
C2 C12 C13 C30 -143(4) . . . . ?
C11 C12 C13 C14 141(4) . . . . ?
C2 C12 C13 C14 -5(4) . . . . ?
C4 C3 C14 C15 -3(6) . . . . ?
C2 C3 C14 C15 143(4) . . . . ?
C4 C3 C14 C13 -146(4) . . . . ?
C2 C3 C14 C13 0(5) . . . . ?
C30 C13 C14 C15 -1(6) . . . . ?
C12 C13 C14 C15 -139(4) . . . . ?
C30 C13 C14 C3 142(4) . . . . ?
C12 C13 C14 C3 3(4) . . . . ?
C3 C14 C15 C16 2(6) . . . . ?
C13 C14 C15 C16 140(4) . . . . ?
C3 C14 C15 C32 -138(4) . . . . ?
C13 C14 C15 C32 0(6) . . . . ?
C14 C15 C16 C17 -1(6) . . . . ?
C32 C15 C16 C17 143(4) . . . . ?
C14 C15 C16 C34 -147(4) . . . . ?
C32 C15 C16 C34 -2(5) . . . . ?
C34 C16 C17 C18 4(6) . . . . ?
C15 C16 C17 C18 -136(4) . . . . ?
C34 C16 C17 C4 142(4) . . . . ?
C15 C16 C17 C4 1(6) . . . . ?
C3 C4 C17 C16 -2(6) . . . . ?
C5 C4 C17 C16 -141(4) . . . . ?
C3 C4 C17 C18 139(4) . . . . ?
C5 C4 C17 C18 0(4) . . . . ?
C16 C17 C18 C19 144(4) . . . . ?
C4 C17 C18 C19 1(5) . . . . ?
C16 C17 C18 C36 -9(6) . . . . ?
C4 C17 C18 C36 -151(4) . . . . ?
C36 C18 C19 C20 4(7) . . . . ?
C17 C18 C19 C20 -148(4) . . . . ?
C36 C18 C19 C5 149(4) . . . . ?
C17 C18 C19 C5 -3(5) . . . . ?
C6 C5 C19 C18 -140(4) . . . . ?
C4 C5 C19 C18 3(5) . . . . ?
C6 C5 C19 C20 5(6) . . . . ?
C4 C5 C19 C20 148(4) . . . . ?
C18 C19 C20 C38 -15(6) . . . . ?
C5 C19 C20 C38 -156(4) . . . . ?
C18 C19 C20 C21 136(4) . . . . ?
C5 C19 C20 C21 -6(6) . . . . ?
C8 C7 C21 C22 18(6) . . . . ?
C6 C7 C21 C22 156(4) . . . . ?
C8 C7 C21 C20 -139(4) . . . . ?
C6 C7 C21 C20 -1(6) . . . . ?
C38 C20 C21 C22 -3(6) . . . . ?
C19 C20 C21 C22 -153(4) . . . . ?
C38 C20 C21 C7 153(4) . . . . ?
C19 C20 C21 C7 4(6) . . . . ?
C7 C21 C22 C23 -18(6) . . . . ?
C20 C21 C22 C23 139(4) . . . . ?
C7 C21 C22 C40 -157(4) . . . . ?
C20 C21 C22 C40 0(6) . . . . ?
C21 C22 C23 C24 1(6) . . . . ?
C40 C22 C23 C24 144(4) . . . . ?
C21 C22 C23 C42 -141(4) . . . . ?
C40 C22 C23 C42 2(5) . . . . ?
C22 C23 C24 C8 16(6) . . . . ?
C42 C23 C24 C8 155(4) . . . . ?
C22 C23 C24 C25 -139(4) . . . . ?
C42 C23 C24 C25 -1(6) . . . . ?
C7 C8 C24 C23 -17(6) . . . . ?
C9 C8 C24 C23 -157(4) . . . . ?
C7 C8 C24 C25 138(4) . . . . ?
C9 C8 C24 C25 -2(6) . . . . ?
C23 C24 C25 C26 152(4) . . . . ?
C8 C24 C25 C26 -2(7) . . . . ?
C23 C24 C25 C44 1(7) . . . . ?
C8 C24 C25 C44 -154(4) . . . . ?
C44 C25 C26 C27 12(6) . . . . ?
C24 C25 C26 C27 -140(4) . . . . ?
C44 C25 C26 C10 159(4) . . . . ?
C24 C25 C26 C10 7(7) . . . . ?
C9 C10 C26 C25 -7(6) . . . . ?
C11 C10 C26 C25 -147(4) . . . . ?
C9 C10 C26 C27 143(4) . . . . ?
C11 C10 C26 C27 4(5) . . . . ?
C25 C26 C27 C46 3(6) . . . . ?
C10 C26 C27 C46 -148(4) . . . . ?
C25 C26 C27 C28 145(4) . . . . ?
C10 C26 C27 C28 -6(5) . . . . ?
C26 C27 C28 C29 -142(4) . . . . ?
C46 C27 C28 C29 0(7) . . . . ?
C26 C27 C28 C11 5(5) . . . . ?
C46 C27 C28 C11 147(4) . . . . ?
C12 C11 C28 C29 2(6) . . . . ?
C10 C11 C28 C29 145(4) . . . . ?
C12 C11 C28 C27 -146(4) . . . . ?
C10 C11 C28 C27 -3(5) . . . . ?
C27 C28 C29 C48 2(6) . . . . ?
C11 C28 C29 C48 -141(4) . . . . ?
C27 C28 C29 C30 141(4) . . . . ?
C11 C28 C29 C30 -2(6) . . . . ?
C14 C13 C30 C29 -136(4) . . . . ?
C12 C13 C30 C29 -2(5) . . . . ?
C14 C13 C30 C31 1(5) . . . . ?
C12 C13 C30 C31 134(4) . . . . ?
C28 C29 C30 C13 2(6) . . . . ?
C48 C29 C30 C13 145(4) . . . . ?
C28 C29 C30 C31 -140(4) . . . . ?
C48 C29 C30 C31 3(5) . . . . ?
C13 C30 C31 C32 0(6) . . . . ?
C29 C30 C31 C32 141(4) . . . . ?
C13 C30 C31 C49 -145(4) . . . . ?
C29 C30 C31 C49 -4(5) . . . . ?
C49 C31 C32 C33 0(6) . . . . ?
C30 C31 C32 C33 -141(4) . . . . ?
C49 C31 C32 C15 140(4) . . . . ?
C30 C31 C32 C15 -1(6) . . . . ?
C14 C15 C32 C31 1(6) . . . . ?
C16 C15 C32 C31 -144(4) . . . . ?
C14 C15 C32 C33 146(4) . . . . ?
C16 C15 C32 C33 1(5) . . . . ?
C31 C32 C33 C34 145(4) . . . . ?
C15 C32 C33 C34 1(5) . . . . ?
C31 C32 C33 C51 -5(6) . . . . ?
C15 C32 C33 C51 -149(4) . . . . ?
C51 C33 C34 C35 5(6) . . . . ?
C32 C33 C34 C35 -143(4) . . . . ?
C51 C33 C34 C16 145(4) . . . . ?
C32 C33 C34 C16 -2(5) . . . . ?
C17 C16 C34 C33 -141(4) . . . . ?
C15 C16 C34 C33 3(5) . . . . ?
C17 C16 C34 C35 -1(6) . . . . ?
C15 C16 C34 C35 143(4) . . . . ?
C33 C34 C35 C53 -16(6) . . . . ?
C16 C34 C35 C53 -153(4) . . . . ?
C33 C34 C35 C36 138(4) . . . . ?
C16 C34 C35 C36 1(6) . . . . ?
C19 C18 C36 C37 8(7) . . . . ?
C17 C18 C36 C37 156(4) . . . . ?
C19 C18 C36 C35 -139(4) . . . . ?
C17 C18 C36 C35 10(7) . . . . ?
C53 C35 C36 C18 147(4) . . . . ?
C34 C35 C36 C18 -6(6) . . . . ?
C53 C35 C36 C37 2(6) . . . . ?
C34 C35 C36 C37 -151(4) . . . . ?
C18 C36 C37 C38 -9(6) . . . . ?
C35 C36 C37 C38 138(4) . . . . ?
C18 C36 C37 C55 -151(4) . . . . ?
C35 C36 C37 C55 -4(6) . . . . ?
C36 C37 C38 C20 -2(6) . . . . ?
C55 C37 C38 C20 143(4) . . . . ?
C36 C37 C38 C39 -146(4) . . . . ?
C55 C37 C38 C39 0(5) . . . . ?
C19 C20 C38 C37 14(6) . . . . ?
C21 C20 C38 C37 -136(4) . . . . ?
C19 C20 C38 C39 154(4) . . . . ?
C21 C20 C38 C39 4(6) . . . . ?
C37 C38 C39 C40 143(4) . . . . ?
C20 C38 C39 C40 -2(6) . . . . ?
C37 C38 C39 C56 -2(5) . . . . ?
C20 C38 C39 C56 -147(4) . . . . ?
C38 C39 C40 C22 0(6) . . . . ?
C56 C39 C40 C22 140(4) . . . . ?
C38 C39 C40 C41 -140(4) . . . . ?
C56 C39 C40 C41 0(6) . . . . ?
C23 C22 C40 C39 -142(4) . . . . ?
C21 C22 C40 C39 1(6) . . . . ?
C23 C22 C40 C41 1(5) . . . . ?
C21 C22 C40 C41 145(4) . . . . ?
C39 C40 C41 C58 -1(6) . . . . ?
C22 C40 C41 C58 -145(4) . . . . ?
C39 C40 C41 C42 140(4) . . . . ?
C22 C40 C41 C42 -4(5) . . . . ?
C58 C41 C42 C43 -4(6) . . . . ?
C40 C41 C42 C43 -147(4) . . . . ?
C58 C41 C42 C23 148(4) . . . . ?
C40 C41 C42 C23 5(5) . . . . ?
C24 C23 C42 C43 4(6) . . . . ?
C22 C23 C42 C43 147(4) . . . . ?
C24 C23 C42 C41 -147(4) . . . . ?
C22 C23 C42 C41 -4(5) . . . . ?
C41 C42 C43 C44 140(4) . . . . ?
C23 C42 C43 C44 -7(6) . . . . ?
C41 C42 C43 C60 5(6) . . . . ?
C23 C42 C43 C60 -142(4) . . . . ?
C26 C25 C44 C45 -12(6) . . . . ?
C24 C25 C44 C45 140(4) . . . . ?
C26 C25 C44 C43 -156(4) . . . . ?
C24 C25 C44 C43 -4(6) . . . . ?
C42 C43 C44 C25 7(6) . . . . ?
C60 C43 C44 C25 147(4) . . . . ?
C42 C43 C44 C45 -141(4) . . . . ?
C60 C43 C44 C45 -1(5) . . . . ?
C25 C44 C45 C46 -3(6) . . . . ?
C43 C44 C45 C46 144(4) . . . . ?
C25 C44 C45 C61 -143(4) . . . . ?
C43 C44 C45 C61 4(5) . . . . ?
C44 C45 C46 C27 18(6) . . . . ?
C61 C45 C46 C27 154(4) . . . . ?
C44 C45 C46 C47 -137(4) . . . . ?
C61 C45 C46 C47 -1(6) . . . . ?
C26 C27 C46 C45 -18(6) . . . . ?
C28 C27 C46 C45 -155(4) . . . . ?
C26 C27 C46 C47 138(4) . . . . ?
C28 C27 C46 C47 1(7) . . . . ?
C45 C46 C47 C63 1(7) . . . . ?
C27 C46 C47 C63 -153(4) . . . . ?
C45 C46 C47 C48 152(4) . . . . ?
C27 C46 C47 C48 -3(7) . . . . ?
C63 C47 C48 C49 16(6) . . . . ?
C46 C47 C48 C49 -136(4) . . . . ?
C63 C47 C48 C29 157(4) . . . . ?
C46 C47 C48 C29 5(7) . . . . ?
C28 C29 C48 C49 142(4) . . . . ?
C30 C29 C48 C49 -2(5) . . . . ?
C28 C29 C48 C47 -5(6) . . . . ?
C30 C29 C48 C47 -148(4) . . . . ?
C47 C48 C49 C50 -1(6) . . . . ?
C29 C48 C49 C50 -146(4) . . . . ?
C47 C48 C49 C31 144(4) . . . . ?
C29 C48 C49 C31 -1(5) . . . . ?
C32 C31 C49 C48 -142(4) . . . . ?
C30 C31 C49 C48 3(5) . . . . ?
C32 C31 C49 C50 4(6) . . . . ?
C30 C31 C49 C50 149(4) . . . . ?
C48 C49 C50 C64 -14(6) . . . . ?
C31 C49 C50 C64 -155(4) . . . . ?
C48 C49 C50 C51 139(4) . . . . ?
C31 C49 C50 C51 -2(6) . . . . ?
C34 C33 C51 C52 11(6) . . . . ?
C32 C33 C51 C52 156(4) . . . . ?
C34 C33 C51 C50 -139(4) . . . . ?
C32 C33 C51 C50 6(6) . . . . ?
C49 C50 C51 C52 -151(4) . . . . ?
C64 C50 C51 C52 0(6) . . . . ?
C49 C50 C51 C33 -3(6) . . . . ?
C64 C50 C51 C33 148(4) . . . . ?
C33 C51 C52 C53 -14(6) . . . . ?
C50 C51 C52 C53 135(4) . . . . ?
C33 C51 C52 C66 -151(4) . . . . ?
C50 C51 C52 C66 -2(6) . . . . ?
C34 C35 C53 C52 13(6) . . . . ?
C36 C35 C53 C52 -140(4) . . . . ?
C34 C35 C53 C54 156(4) . . . . ?
C36 C35 C53 C54 2(6) . . . . ?
C51 C52 C53 C35 2(6) . . . . ?
C66 C52 C53 C35 143(4) . . . . ?
C51 C52 C53 C54 -144(4) . . . . ?
C66 C52 C53 C54 -3(5) . . . . ?
C35 C53 C54 C55 -4(6) . . . . ?
C52 C53 C54 C55 144(4) . . . . ?
C35 C53 C54 C67 -148(4) . . . . ?
C52 C53 C54 C67 -1(5) . . . . ?
C53 C54 C55 C37 1(6) . . . . ?
C67 C54 C55 C37 141(4) . . . . ?
C53 C54 C55 C56 -141(4) . . . . ?
C67 C54 C55 C56 -1(6) . . . . ?
C38 C37 C55 C54 -144(4) . . . . ?
C36 C37 C55 C54 3(6) . . . . ?
C38 C37 C55 C56 2(5) . . . . ?
C36 C37 C55 C56 149(4) . . . . ?
C54 C55 C56 C57 2(6) . . . . ?
C37 C55 C56 C57 -145(4) . . . . ?
C54 C55 C56 C39 144(4) . . . . ?
C37 C55 C56 C39 -3(5) . . . . ?
C40 C39 C56 C57 0(6) . . . . ?
C38 C39 C56 C57 145(4) . . . . ?
C40 C39 C56 C55 -142(4) . . . . ?
C38 C39 C56 C55 3(5) . . . . ?
C55 C56 C57 C58 137(4) . . . . ?
C39 C56 C57 C58 0(6) . . . . ?
C55 C56 C57 C68 1(6) . . . . ?
C39 C56 C57 C68 -137(4) . . . . ?
C42 C41 C58 C57 -136(4) . . . . ?
C40 C41 C58 C57 1(6) . . . . ?
C42 C41 C58 C59 0(5) . . . . ?
C40 C41 C58 C59 137(4) . . . . ?
C56 C57 C58 C41 -1(6) . . . . ?
C68 C57 C58 C41 140(4) . . . . ?
C56 C57 C58 C59 -142(4) . . . . ?
C68 C57 C58 C59 -1(4) . . . . ?
C41 C58 C59 C60 4(6) . . . . ?
C57 C58 C59 C60 144(4) . . . . ?
C41 C58 C59 C69 -140(4) . . . . ?
C57 C58 C59 C69 0(4) . . . . ?
C58 C59 C60 C61 -135(4) . . . . ?
C69 C59 C60 C61 4(5) . . . . ?
C58 C59 C60 C43 -3(5) . . . . ?
C69 C59 C60 C43 136(3) . . . . ?
C42 C43 C60 C59 -1(5) . . . . ?
C44 C43 C60 C59 -140(4) . . . . ?
C42 C43 C60 C61 136(4) . . . . ?
C44 C43 C60 C61 -3(4) . . . . ?
C46 C45 C61 C62 1(6) . . . . ?
C44 C45 C61 C62 141(4) . . . . ?
C46 C45 C61 C60 -147(4) . . . . ?
C44 C45 C61 C60 -6(5) . . . . ?
C59 C60 C61 C62 -5(6) . . . . ?
C43 C60 C61 C62 -142(4) . . . . ?
C59 C60 C61 C45 143(4) . . . . ?
C43 C60 C61 C45 6(4) . . . . ?
C45 C61 C62 C63 -1(6) . . . . ?
C60 C61 C62 C63 142(4) . . . . ?
C45 C61 C62 C70 -143(4) . . . . ?
C60 C61 C62 C70 1(6) . . . . ?
C48 C47 C63 C64 -16(6) . . . . ?
C46 C47 C63 C64 137(4) . . . . ?
C48 C47 C63 C62 -154(4) . . . . ?
C46 C47 C63 C62 -2(6) . . . . ?
C61 C62 C63 C64 -141(4) . . . . ?
C70 C62 C63 C64 4(4) . . . . ?
C61 C62 C63 C47 1(6) . . . . ?
C70 C62 C63 C47 147(4) . . . . ?
C47 C63 C64 C50 1(6) . . . . ?
C62 C63 C64 C50 143(4) . . . . ?
C47 C63 C64 C65 -143(4) . . . . ?
C62 C63 C64 C65 -1(5) . . . . ?
C49 C50 C64 C63 14(6) . . . . ?
C51 C50 C64 C63 -139(4) . . . . ?
C49 C50 C64 C65 155(4) . . . . ?
C51 C50 C64 C65 2(6) . . . . ?
C63 C64 C65 C66 143(4) . . . . ?
C50 C64 C65 C66 -3(6) . . . . ?
C63 C64 C65 C70 -2(5) . . . . ?
C50 C64 C65 C70 -149(4) . . . . ?
C64 C65 C66 C52 2(6) . . . . ?
C70 C65 C66 C52 143(4) . . . . ?
C64 C65 C66 C67 -141(4) . . . . ?
C70 C65 C66 C67 1(6) . . . . ?
C51 C52 C66 C65 1(6) . . . . ?
C53 C52 C66 C65 -141(4) . . . . ?
C51 C52 C66 C67 147(4) . . . . ?
C53 C52 C66 C67 5(5) . . . . ?
C55 C54 C67 C68 -1(6) . . . . ?
C53 C54 C67 C68 143(4) . . . . ?
C55 C54 C67 C66 -140(4) . . . . ?
C53 C54 C67 C66 4(4) . . . . ?
C65 C66 C67 C68 4(6) . . . . ?
C52 C66 C67 C68 -144(4) . . . . ?
C65 C66 C67 C54 142(4) . . . . ?
C52 C66 C67 C54 -6(4) . . . . ?
C54 C67 C68 C69 -139(4) . . . . ?
C66 C67 C68 C69 -5(6) . . . . ?
C54 C67 C68 C57 3(6) . . . . ?
C66 C67 C68 C57 137(4) . . . . ?
C56 C57 C68 C67 -3(6) . . . . ?
C58 C57 C68 C67 -145(4) . . . . ?
C56 C57 C68 C69 143(4) . . . . ?
C58 C57 C68 C69 1(4) . . . . ?
C67 C68 C69 C70 2(6) . . . . ?
C57 C68 C69 C70 -145(4) . . . . ?
C67 C68 C69 C59 145(4) . . . . ?
C57 C68 C69 C59 -1(4) . . . . ?
C60 C59 C69 C70 0(6) . . . . ?
C58 C59 C69 C70 144(4) . . . . ?
C60 C59 C69 C68 -143(4) . . . . ?
C58 C59 C69 C68 1(4) . . . . ?
C68 C69 C70 C65 3(5) . . . . ?
C59 C69 C70 C65 -136(3) . . . . ?
C68 C69 C70 C62 135(4) . . . . ?
C59 C69 C70 C62 -4(5) . . . . ?
C66 C65 C70 C69 -4(6) . . . . ?
C64 C65 C70 C69 142(4) . . . . ?
C66 C65 C70 C62 -141(4) . . . . ?
C64 C65 C70 C62 5(4) . . . . ?
C61 C62 C70 C69 3(5) . . . . ?
C63 C62 C70 C69 -143(4) . . . . ?
C61 C62 C70 C65 141(4) . . . . ?
C63 C62 C70 C65 -6(4) . . . . ?
C124 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C120 C121 C122 Cl1 160(5) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
Cl1 C122 C123 C124 -160(5) . . . . ?
C122 C123 C124 C119 0.0 . . . . ?
C120 C119 C124 C123 0.0 . . . . ?
C76 C71 C72 C73 -2(4) . . . . ?
C117 C71 C72 C73 -179(2) . . . . ?
C71 C72 C73 C74 -3(5) . . . . ?
C72 C73 C74 C81 -178(3) . . . . ?
C72 C73 C74 C75 1(5) . . . . ?
C73 C74 C75 C80 174(3) . . . . ?
C81 C74 C75 C80 -7(4) . . . . ?
C73 C74 C75 C76 6(4) . . . . ?
C81 C74 C75 C76 -175(3) . . . . ?
C80 C75 C76 C77 2(4) . . . . ?
C74 C75 C76 C77 172(3) . . . . ?
C80 C75 C76 C71 -180(3) . . . . ?
C74 C75 C76 C71 -10(4) . . . . ?
C72 C71 C76 C75 9(4) . . . . ?
C117 C71 C76 C75 -174(2) . . . . ?
C72 C71 C76 C77 -173(3) . . . . ?
C117 C71 C76 C77 4(4) . . . . ?
C75 C76 C77 C78 -2(5) . . . . ?
C71 C76 C77 C78 -180(3) . . . . ?
C76 C77 C78 C79 3(5) . . . . ?
C77 C78 C79 C80 -5(5) . . . . ?
C78 C79 C80 C75 5(5) . . . . ?
C76 C75 C80 C79 -4(4) . . . . ?
C74 C75 C80 C79 -173(3) . . . . ?
C73 C74 C81 C82 -53(4) . . . . ?
C75 C74 C81 C82 128(3) . . . . ?
C73 C74 C81 C86 124(3) . . . . ?
C75 C74 C81 C86 -55(4) . . . . ?
C86 C81 C82 C83 1(4) . . . . ?
C74 C81 C82 C83 179(3) . . . . ?
C81 C82 C83 C84 -3(5) . . . . ?
C82 C83 C84 C85 -2(5) . . . . ?
C83 C84 C85 C86 9(5) . . . . ?
C83 C84 C85 C87 -176(3) . . . . ?
C84 C85 C86 C81 -10(4) . . . . ?
C87 C85 C86 C81 175(3) . . . . ?
C82 C81 C86 C85 6(4) . . . . ?
C74 C81 C86 C85 -172(3) . . . . ?
C86 C85 C87 C88 -123(3) . . . . ?
C84 C85 C87 C88 63(4) . . . . ?
C86 C85 C87 C92 49(5) . . . . ?
C84 C85 C87 C92 -126(3) . . . . ?
C92 C87 C88 C89 5(5) . . . . ?
C85 C87 C88 C89 176(3) . . . . ?
C87 C88 C89 C90 -6(5) . . . . ?
C88 C89 C90 C91 4(5) . . . . ?
C88 C89 C90 C97 -178(3) . . . 2 ?
C89 C90 C91 C96 173(3) . . . . ?
C97 C90 C91 C96 -5(4) 2 . . . ?
C89 C90 C91 C92 -2(4) . . . . ?
C97 C90 C91 C92 -180(3) 2 . . . ?
C88 C87 C92 C93 -177(3) . . . . ?
C85 C87 C92 C93 12(5) . . . . ?
C88 C87 C92 C91 -2(4) . . . . ?
C85 C87 C92 C91 -173(3) . . . . ?
C96 C91 C92 C87 -174(3) . . . . ?
C90 C91 C92 C87 1(4) . . . . ?
C96 C91 C92 C93 1(4) . . . . ?
C90 C91 C92 C93 176(2) . . . . ?
C87 C92 C93 C94 179(3) . . . . ?
C91 C92 C93 C94 4(4) . . . . ?
C92 C93 C94 C95 -8(5) . . . . ?
C93 C94 C95 C96 6(5) . . . . ?
C94 C95 C96 C91 -1(5) . . . . ?
C90 C91 C96 C95 -177(3) . . . . ?
C92 C91 C96 C95 -3(4) . . . . ?
C102 C97 C98 C99 2(5) . . . . ?
C90 C97 C98 C99 -178(2) 2 . . . ?
C97 C98 C99 C100 -3(5) . . . . ?
C98 C99 C100 C101 2(5) . . . . ?
C99 C100 C101 C102 0(5) . . . . ?
C99 C100 C101 C103 -176(3) . . . . ?
C98 C97 C102 C101 -1(5) . . . . ?
C90 C97 C102 C101 179(2) 2 . . . ?
C100 C101 C102 C97 0(5) . . . . ?
C103 C101 C102 C97 176(3) . . . . ?
C100 C101 C103 C104 128(3) . . . . ?
C102 C101 C103 C104 -47(4) . . . . ?
C100 C101 C103 C108 -48(5) . . . . ?
C102 C101 C103 C108 137(3) . . . . ?
C108 C103 C104 C105 1(5) . . . . ?
C101 C103 C104 C105 -175(3) . . . . ?
C103 C104 C105 C106 7(5) . . . . ?
C104 C105 C106 C107 -11(5) . . . . ?
C104 C105 C106 C113 178(3) . . . . ?
C105 C106 C107 C108 9(5) . . . . ?
C113 C106 C107 C108 179(4) . . . . ?
C105 C106 C107 C112 -171(3) . . . . ?
C113 C106 C107 C112 -1(6) . . . . ?
C106 C107 C108 C109 177(3) . . . . ?
C112 C107 C108 C109 -3(5) . . . . ?
C106 C107 C108 C103 -2(5) . . . . ?
C112 C107 C108 C103 178(3) . . . . ?
C104 C103 C108 C107 -3(5) . . . . ?
C101 C103 C108 C107 173(3) . . . . ?
C104 C103 C108 C109 178(3) . . . . ?
C101 C103 C108 C109 -6(5) . . . . ?
C107 C108 C109 C110 0(5) . . . . ?
C103 C108 C109 C110 179(4) . . . . ?
C108 C109 C110 C111 3(6) . . . . ?
C109 C110 C111 C112 -4(7) . . . . ?
C110 C111 C112 C107 1(6) . . . . ?
C106 C107 C112 C111 -178(4) . . . . ?
C108 C107 C112 C111 2(6) . . . . ?
C105 C106 C113 C118 45(5) . . . . ?
C107 C106 C113 C118 -125(4) . . . . ?
C105 C106 C113 C114 -125(3) . . . . ?
C107 C106 C113 C114 65(5) . . . . ?
C118 C113 C114 C115 3(4) . . . . ?
C106 C113 C114 C115 174(3) . . . . ?
C113 C114 C115 C116 -2(4) . . . . ?
C114 C115 C116 C117 2(4) . . . . ?
C115 C116 C117 C118 -5(4) . . . . ?
C115 C116 C117 C71 -178(3) . . . . ?
C72 C71 C117 C118 -122(3) . . . . ?
C76 C71 C117 C118 61(4) . . . . ?
C72 C71 C117 C116 51(4) . . . . ?
C76 C71 C117 C116 -126(3) . . . . ?
C106 C113 C118 C117 -176(3) . . . . ?
C114 C113 C118 C117 -6(4) . . . . ?
C116 C117 C118 C113 7(5) . . . . ?
C71 C117 C118 C113 179(3) . . . . ?
