#------------------------------------------------------------------------------
#$Date: 2022-11-11 01:17:34 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567963.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_1567963
loop_
_publ_author_name
'Deng, Han'
'Guo, Zilong'
'Wang, Yaxin'
'Li, Ke'
'Zhou, Qin'
'Ge, Chang'
'Xu, Zhanqiang'
'Sato, Sota'
'Ma, Xiaonan'
'Sun, Zhe'
_publ_section_title
;
 Modular Synthesis, Host-Guest Complexation and Solvation-Controlled
 Relaxation of Nanohoops with Donor-Acceptor Structures
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC05804A
_journal_year                    2022
_chemical_formula_sum            'C154.4 H88.4 Cl1.2 N2'
_chemical_formula_weight         2014.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-21 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6132(6)
_cell_length_b                   18.7606(12)
_cell_length_c                   32.1149(13)
_cell_measurement_reflns_used    4785
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      51.4110
_cell_measurement_theta_min      2.7330
_cell_volume                     10009.4(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25299
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        57.131
_diffrn_reflns_theta_max         57.131
_diffrn_reflns_theta_min         2.752
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.870
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             4197
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1877 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1608
_refine_ls_number_reflns         11961
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0742
_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)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.2103
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.793
_reflns_Friedel_fraction_max     0.793
_reflns_number_gt                6419
_reflns_number_total             11961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05804a2.cif
_cod_data_source_block           049364_DH_3C60_160_a
_cod_original_formula_sum        'C154.40 H88.40 Cl1.20 N2'
_cod_database_code               1567963
_shelx_shelxl_version_number     2018/3
_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   0.958
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
N1 N 0.3151(5) 0.4477(7) 0.4880(2) 0.070(2) Uani 1 1 d . . . . .
C1 C 0.2767(6) 0.5093(8) 0.4814(3) 0.068(3) Uani 1 1 d . . . . .
C2 C 0.3104(6) 0.5744(8) 0.4989(3) 0.079(4) Uani 1 1 d . . . . .
C3 C 0.3822(6) 0.5715(8) 0.5222(3) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.407875 0.526987 0.527142 0.096 Uiso 1 1 calc R U . . .
C4 C 0.4152(8) 0.6337(9) 0.5380(3) 0.088(4) Uani 1 1 d . . . . .
H4 H 0.462530 0.631701 0.554556 0.105 Uiso 1 1 calc R U . . .
C5 C 0.3789(8) 0.7000(9) 0.5295(4) 0.096(4) Uani 1 1 d . . . . .
H5 H 0.403067 0.742596 0.539464 0.115 Uiso 1 1 calc R U . . .
C6 C 0.3067(7) 0.7034(8) 0.5063(3) 0.079(3) Uani 1 1 d . . . . .
C7 C 0.2677(9) 0.7696(8) 0.4965(4) 0.093(4) Uani 1 1 d . . . . .
H7 H 0.290834 0.812496 0.506673 0.112 Uiso 1 1 calc R U . . .
C8 C 0.2000(9) 0.7740(9) 0.4736(4) 0.107(5) Uani 1 1 d . . . . .
H8 H 0.177214 0.819030 0.466949 0.129 Uiso 1 1 calc R U . . .
C9 C 0.1622(8) 0.7079(9) 0.4591(3) 0.085(4) Uani 1 1 d . . . . .
C10 C 0.0902(8) 0.7098(9) 0.4367(4) 0.097(4) Uani 1 1 d . . . . .
H10 H 0.065105 0.754538 0.431767 0.117 Uiso 1 1 calc R U . . .
C11 C 0.0547(8) 0.6498(10) 0.4216(4) 0.099(4) Uani 1 1 d . . . . .
H11 H 0.005930 0.652711 0.406326 0.118 Uiso 1 1 calc R U . . .
C12 C 0.0911(7) 0.5839(8) 0.4290(3) 0.087(4) Uani 1 1 d . . . . .
H12 H 0.066653 0.541576 0.418862 0.104 Uiso 1 1 calc R U . . .
C13 C 0.1641(6) 0.5798(9) 0.4516(3) 0.073(3) Uani 1 1 d . . . . .
C14 C 0.2021(6) 0.5127(9) 0.4582(3) 0.073(3) Uani 1 1 d . . . . .
N2 N 0.1725(5) 0.4519(7) 0.4419(2) 0.073(3) Uani 1 1 d . . . . .
C15 C 0.2725(7) 0.6403(9) 0.4907(3) 0.078(3) Uani 1 1 d . . . . .
C16 C 0.1977(7) 0.6420(9) 0.4667(3) 0.075(3) Uani 1 1 d . . . . .
C17 C 0.3252(6) 0.3223(8) 0.4758(3) 0.062(3) Uani 1 1 d . . . . .
C18 C 0.2848(6) 0.3875(8) 0.4699(3) 0.068(3) Uani 1 1 d . . . . .
C19 C 0.2115(6) 0.3892(8) 0.4472(3) 0.067(3) Uani 1 1 d . . . . .
C20 C 0.1799(6) 0.3251(8) 0.4294(3) 0.073(3) Uani 1 1 d . . . . .
C21 C 0.2155(6) 0.2627(7) 0.4414(3) 0.069(3) Uani 1 1 d . . . . .
H21 H 0.190597 0.218866 0.433988 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2873(6) 0.2611(7) 0.4641(3) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.310163 0.216410 0.471446 0.084 Uiso 1 1 calc R U . . .
C23 C 0.1204(5) 0.3238(7) 0.3938(3) 0.071(3) Uani 1 1 d . . . . .
C24 C 0.1288(6) 0.3711(7) 0.3609(3) 0.080(3) Uani 1 1 d . . . . .
H24 H 0.155327 0.415358 0.365335 0.096 Uiso 1 1 calc R U . . .
C25 C 0.0988(6) 0.3548(8) 0.3215(3) 0.080(3) Uani 1 1 d . . . . .
H25 H 0.105313 0.388000 0.299367 0.096 Uiso 1 1 calc R U . . .
C26 C 0.0593(6) 0.2901(7) 0.3141(3) 0.078(3) Uani 1 1 d . . . . .
C27 C 0.0410(5) 0.2485(7) 0.3490(3) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.006579 0.208462 0.345843 0.096 Uiso 1 1 calc R U . . .
C28 C 0.0717(6) 0.2642(7) 0.3877(3) 0.078(3) Uani 1 1 d . . . . .
H28 H 0.059616 0.233975 0.410582 0.093 Uiso 1 1 calc R U . . .
C29 C 0.0519(6) 0.2641(9) 0.2705(3) 0.086(4) Uani 1 1 d . . . . .
C30 C 0.0546(6) 0.3089(8) 0.2356(3) 0.093(4) Uani 1 1 d . . . . .
H30 H 0.045999 0.358627 0.238785 0.112 Uiso 1 1 calc R U . . .
C31 C 0.0702(6) 0.2799(9) 0.1957(3) 0.090(4) Uani 1 1 d . . . . .
H31 H 0.071934 0.310820 0.172267 0.108 Uiso 1 1 calc R U . . .
C32 C 0.0828(6) 0.2089(9) 0.1901(3) 0.083(4) Uani 1 1 d . . . . .
C33 C 0.0719(5) 0.1633(7) 0.2239(4) 0.085(4) Uani 1 1 d . . . . .
H33 H 0.074690 0.113156 0.219837 0.101 Uiso 1 1 calc R U . . .
C34 C 0.0568(6) 0.1909(9) 0.2640(3) 0.089(4) Uani 1 1 d . . . . .
H34 H 0.049972 0.159160 0.286752 0.107 Uiso 1 1 calc R U . . .
C35 C 0.1262(7) 0.1826(10) 0.1523(3) 0.090(4) Uani 1 1 d . . . . .
C36 C 0.1789(7) 0.2250(8) 0.1310(3) 0.093(4) Uani 1 1 d . . . . .
H36 H 0.174342 0.275314 0.133636 0.111 Uiso 1 1 calc R U . . .
C37 C 0.2400(6) 0.1966(9) 0.1053(3) 0.090(4) Uani 1 1 d . . . . .
H37 H 0.276375 0.228081 0.091738 0.108 Uiso 1 1 calc R U . . .
C38 C 0.2478(7) 0.1238(9) 0.0993(3) 0.075(3) Uani 1 1 d . . . . .
C39 C 0.1854(7) 0.0811(8) 0.1157(3) 0.091(4) Uani 1 1 d . . . . .
H39 H 0.183582 0.031910 0.108845 0.109 Uiso 1 1 calc R U . . .
C40 C 0.1259(6) 0.1097(9) 0.1420(4) 0.090(4) Uani 1 1 d . . . . .
H40 H 0.085129 0.079507 0.152906 0.108 Uiso 1 1 calc R U . . .
C41 C 0.3245(6) 0.0944(8) 0.0853(3) 0.075(3) Uani 1 1 d . . . . .
C42 C 0.3771(7) 0.1328(7) 0.0622(3) 0.087(4) Uani 1 1 d . . . . .
H42 H 0.357498 0.171991 0.046484 0.104 Uiso 1 1 calc R U . . .
C43 C 0.4600(6) 0.1167(7) 0.0608(3) 0.078(3) Uani 1 1 d . . . . .
H43 H 0.495321 0.145794 0.044913 0.094 Uiso 1 1 calc R U . . .
C44 C 0.4898(7) 0.0590(7) 0.0823(3) 0.072(3) Uani 1 1 d . . . . .
C45 C 0.4346(6) 0.0136(7) 0.1011(3) 0.076(3) Uani 1 1 d . . . . .
H45 H 0.453114 -0.029363 0.113429 0.091 Uiso 1 1 calc R U . . .
C46 C 0.3530(6) 0.0296(8) 0.1021(3) 0.080(3) Uani 1 1 d . . . . .
H46 H 0.316230 -0.003222 0.114236 0.096 Uiso 1 1 calc R U . . .
C47 C 0.5771(7) 0.0543(8) 0.0945(3) 0.070(3) Uani 1 1 d . . . . .
C48 C 0.6225(7) 0.1167(7) 0.0993(3) 0.075(3) Uani 1 1 d . . . . .
H48 H 0.603661 0.159556 0.086883 0.090 Uiso 1 1 calc R U . . .
C49 C 0.6929(6) 0.1179(7) 0.1213(3) 0.068(3) Uani 1 1 d . . . . .
H49 H 0.722336 0.161098 0.123608 0.082 Uiso 1 1 calc R U . . .
C50 C 0.7220(6) 0.0560(8) 0.1403(3) 0.068(3) Uani 1 1 d . . . . .
C51 C 0.6828(7) -0.0067(8) 0.1322(3) 0.078(3) Uani 1 1 d . . . . .
H51 H 0.704944 -0.050026 0.142352 0.094 Uiso 1 1 calc R U . . .
C52 C 0.6110(6) -0.0089(7) 0.1093(3) 0.071(3) Uani 1 1 d . . . . .
H52 H 0.585563 -0.053304 0.103868 0.085 Uiso 1 1 calc R U . . .
C53 C 0.7826(6) 0.0598(7) 0.1746(3) 0.077(3) Uani 1 1 d . . . . .
C54 C 0.8339(6) 0.1199(8) 0.1786(3) 0.088(4) Uani 1 1 d . . . . .
H54 H 0.844149 0.148774 0.154860 0.106 Uiso 1 1 calc R U . . .
C55 C 0.8690(6) 0.1373(7) 0.2156(3) 0.093(4) Uani 1 1 d . . . . .
H55 H 0.904529 0.176943 0.216523 0.111 Uiso 1 1 calc R U . . .
C56 C 0.8547(6) 0.0992(9) 0.2523(4) 0.086(4) Uani 1 1 d . . . . .
C57 C 0.8150(7) 0.0343(9) 0.2473(3) 0.090(4) Uani 1 1 d . . . . .
H57 H 0.812602 0.001645 0.269818 0.108 Uiso 1 1 calc R U . . .
C58 C 0.7782(6) 0.0166(7) 0.2087(3) 0.084(3) Uani 1 1 d . . . . .
H58 H 0.749319 -0.026936 0.206630 0.101 Uiso 1 1 calc R U . . .
C59 C 0.8653(6) 0.1262(10) 0.2944(4) 0.090(4) Uani 1 1 d . . . . .
C60 C 0.8518(5) 0.1976(10) 0.3003(3) 0.089(4) Uani 1 1 d . . . . .
H60 H 0.855245 0.228873 0.277051 0.107 Uiso 1 1 calc R U . . .
C61 C 0.8329(5) 0.2260(8) 0.3397(3) 0.089(4) Uani 1 1 d . . . . .
H61 H 0.823417 0.275653 0.342624 0.107 Uiso 1 1 calc R U . . .
C62 C 0.8282(6) 0.1822(10) 0.3740(3) 0.088(4) Uani 1 1 d . . . . .
C63 C 0.8524(6) 0.1114(10) 0.3693(4) 0.100(5) Uani 1 1 d . . . . .
H63 H 0.855880 0.081562 0.393140 0.119 Uiso 1 1 calc R U . . .
C64 C 0.8719(6) 0.0835(8) 0.3296(4) 0.101(4) Uani 1 1 d . . . . .
H64 H 0.889369 0.035476 0.326994 0.122 Uiso 1 1 calc R U . . .
C65 C 0.7836(6) 0.2067(9) 0.4105(3) 0.081(4) Uani 1 1 d . . . . .
C66 C 0.7750(6) 0.2783(9) 0.4209(3) 0.089(4) Uani 1 1 d . . . . .
H66 H 0.812665 0.311744 0.410244 0.107 Uiso 1 1 calc R U . . .
C67 C 0.7141(6) 0.3020(7) 0.4460(3) 0.085(4) Uani 1 1 d . . . . .
H67 H 0.710576 0.350991 0.453164 0.102 Uiso 1 1 calc R U . . .
C68 C 0.6564(6) 0.2530(10) 0.4613(3) 0.081(4) Uani 1 1 d . . . . .
C69 C 0.6682(6) 0.1829(8) 0.4548(3) 0.069(3) Uani 1 1 d . . . . .
H69 H 0.633046 0.149477 0.467625 0.083 Uiso 1 1 calc R U . . .
C70 C 0.7295(6) 0.1587(7) 0.4304(3) 0.081(4) Uani 1 1 d . . . . .
H70 H 0.736211 0.108845 0.426589 0.097 Uiso 1 1 calc R U . . .
C71 C 0.5777(6) 0.2831(7) 0.4779(3) 0.071(3) Uani 1 1 d . . . . .
C72 C 0.5486(6) 0.3491(7) 0.4658(3) 0.074(3) Uani 1 1 d . . . . .
H72 H 0.584378 0.383053 0.453995 0.089 Uiso 1 1 calc R U . . .
C73 C 0.4669(6) 0.3667(7) 0.4706(3) 0.076(3) Uani 1 1 d . . . . .
H73 H 0.447982 0.412589 0.462752 0.091 Uiso 1 1 calc R U . . .
C74 C 0.4138(6) 0.3165(7) 0.4870(3) 0.071(3) Uani 1 1 d . . . . .
C75 C 0.4440(6) 0.2553(7) 0.5045(3) 0.073(3) Uani 1 1 d . . . . .
H75 H 0.409172 0.224354 0.519477 0.087 Uiso 1 1 calc R U . . .
C76 C 0.5257(6) 0.2380(7) 0.5004(3) 0.077(3) Uani 1 1 d . . . . .
H76 H 0.545983 0.195688 0.512849 0.092 Uiso 1 1 calc R U . . .
C1F C 0.4569(8) 0.3684(6) 0.2808(4) 0.089(3) Uani 1 1 d . . . . .
C2F C 0.4217(7) 0.3526(6) 0.2399(3) 0.079(3) Uani 1 1 d . . . . .
C3F C 0.4845(6) 0.3236(7) 0.2124(4) 0.077(3) Uani 1 1 d . . . . .
C4F C 0.5603(7) 0.3238(7) 0.2372(4) 0.082(3) Uani 1 1 d . . . . .
C5F C 0.5450(6) 0.3501(6) 0.2791(4) 0.080(3) Uani 1 1 d . . . . .
C6F C 0.5814(8) 0.3221(8) 0.3130(4) 0.086(4) Uani 1 1 d . . . . .
C7F C 0.5362(7) 0.3113(8) 0.3507(4) 0.082(3) Uani 1 1 d . . . . .
C8F C 0.4546(8) 0.3282(7) 0.3519(3) 0.084(3) Uani 1 1 d . . . . .
C9F C 0.4150(7) 0.3594(7) 0.3155(4) 0.086(4) Uani 1 1 d . . . . .
C10F C 0.3333(6) 0.3300(7) 0.3127(4) 0.088(4) Uani 1 1 d . . . . .
C11F C 0.2987(7) 0.3116(8) 0.2751(4) 0.083(4) Uani 1 1 d . . . . .
C12F C 0.3436(6) 0.3225(7) 0.2370(4) 0.082(3) Uani 1 1 d . . . . .
C13F C 0.3289(7) 0.2660(8) 0.2089(4) 0.086(4) Uani 1 1 d . . . . .
C14F C 0.3878(8) 0.2383(9) 0.1840(3) 0.087(4) Uani 1 1 d . . . . .
C15F C 0.4679(7) 0.2692(8) 0.1866(3) 0.079(4) Uani 1 1 d . . . . .
C16F C 0.5231(9) 0.2132(9) 0.1808(3) 0.093(4) Uani 1 1 d . . . . .
C17F C 0.5932(9) 0.2103(10) 0.2031(4) 0.100(5) Uani 1 1 d . . . . .
C18F C 0.6124(7) 0.2665(8) 0.2320(4) 0.086(4) Uani 1 1 d . . . . .
C19F C 0.6522(6) 0.2384(9) 0.2680(4) 0.082(4) Uani 1 1 d . . . . .
C20F C 0.6369(7) 0.2644(9) 0.3070(4) 0.088(4) Uani 1 1 d . . . . .
C21F C 0.6257(7) 0.2189(11) 0.3420(4) 0.093(4) Uani 1 1 d . . . . .
C22F C 0.5620(7) 0.2461(10) 0.3693(3) 0.098(5) Uani 1 1 d . . . . .
C23F C 0.5095(7) 0.2016(10) 0.3887(3) 0.089(4) Uani 1 1 d . . . . .
C24F C 0.4257(8) 0.2190(9) 0.3908(3) 0.081(4) Uani 1 1 d . . . . .
C25F C 0.3991(7) 0.2807(8) 0.3728(3) 0.083(4) Uani 1 1 d . . . . .
C26F C 0.3234(8) 0.2824(9) 0.3485(3) 0.089(4) Uani 1 1 d . . . . .
C27F C 0.2796(7) 0.2202(9) 0.3445(4) 0.087(4) Uani 1 1 d . U . . .
C28F C 0.2440(5) 0.2023(9) 0.3050(4) 0.080(4) Uani 1 1 d . . . . .
C29F C 0.2534(6) 0.2463(9) 0.2713(4) 0.081(4) Uani 1 1 d . . . . .
C30F C 0.2705(7) 0.2198(11) 0.2307(4) 0.098(4) Uani 1 1 d . . . . .
C31F C 0.2766(7) 0.1496(11) 0.2246(4) 0.095(4) Uani 1 1 d . . . . .
C32F C 0.3403(7) 0.1188(9) 0.1974(4) 0.092(4) Uani 1 1 d . . . . .
C33F C 0.3949(8) 0.1619(9) 0.1780(3) 0.088(4) Uani 1 1 d . . . . .
C34F C 0.4786(7) 0.1429(10) 0.1768(3) 0.082(4) Uani 1 1 d . . . . .
C35F C 0.5061(7) 0.0817(8) 0.1948(3) 0.083(4) Uani 1 1 d . . . . .
C36F C 0.5815(8) 0.0831(10) 0.2184(4) 0.097(4) Uani 1 1 d . . . . .
C37F C 0.6226(7) 0.1444(10) 0.2230(4) 0.090(4) Uani 1 1 d . . . . .
C38F C 0.6594(6) 0.1635(9) 0.2621(4) 0.082(4) Uani 1 1 d . . . . .
C39F C 0.6491(6) 0.1180(8) 0.2955(4) 0.084(4) Uani 1 1 d . . . . .
C40F C 0.6325(7) 0.1490(11) 0.3366(4) 0.092(4) Uani 1 1 d . . . . .
C41F C 0.5752(7) 0.0975(9) 0.3579(4) 0.091(4) Uani 1 1 d . . . . .
C42F C 0.5172(8) 0.1241(9) 0.3827(3) 0.086(4) Uani 1 1 d . . . . .
C43F C 0.4365(8) 0.0956(8) 0.3806(3) 0.085(4) Uani 1 1 d . . . . .
C44F C 0.3802(9) 0.1538(10) 0.3857(3) 0.100(4) Uani 1 1 d . . . . .
C45F C 0.3105(8) 0.1545(10) 0.3641(4) 0.103(5) Uani 1 1 d . U . . .
C46F C 0.2903(7) 0.0970(8) 0.3352(4) 0.083(4) Uani 1 1 d . . . . .
C47F C 0.2510(5) 0.1259(8) 0.2990(4) 0.077(3) Uani 1 1 d . . . . .
C48F C 0.2666(6) 0.0995(8) 0.2597(4) 0.081(3) Uani 1 1 d . . . . .
C49F C 0.3213(7) 0.0411(7) 0.2546(4) 0.087(4) Uani 1 1 d . . . . .
C50F C 0.3671(7) 0.0517(7) 0.2167(3) 0.081(3) Uani 1 1 d . . . . .
C51F C 0.4484(8) 0.0351(7) 0.2151(4) 0.087(4) Uani 1 1 d . . . . .
C52F C 0.4891(8) 0.0067(7) 0.2517(5) 0.097(4) Uani 1 1 d . . . . .
C53F C 0.5708(7) 0.0365(7) 0.2548(5) 0.092(4) Uani 1 1 d . . . . .
C54F C 0.6047(7) 0.0509(8) 0.2920(4) 0.086(3) Uani 1 1 d . . . . .
C55F C 0.5593(7) 0.0410(7) 0.3300(4) 0.083(3) Uani 1 1 d . . . . .
C56F C 0.4818(7) 0.0127(7) 0.3280(4) 0.081(3) Uani 1 1 d . . . . .
C57F C 0.4187(7) 0.0396(7) 0.3544(4) 0.083(4) Uani 1 1 d . . . . .
C58F C 0.3431(8) 0.0400(7) 0.3304(4) 0.084(4) Uani 1 1 d . . . . .
C59F C 0.3600(6) 0.0127(6) 0.2882(4) 0.077(3) Uani 1 1 d . . . . .
C60F C 0.4480(8) -0.0057(6) 0.2865(4) 0.087(3) Uani 1 1 d . . . . .
C1C C 0.9147(14) 0.4145(18) 0.3174(8) 0.144(8) Uani 0.4 1 d D U P A 1
H1C H 0.930400 0.365093 0.308941 0.173 Uiso 0.4 1 calc R U P A 1
Cl1C Cl 0.8123(6) 0.4283(7) 0.3044(4) 0.144(4) Uani 0.4 1 d D U P A 1
Cl2C Cl 0.9779(7) 0.4768(6) 0.2907(4) 0.150(4) Uani 0.4 1 d D U P A 1
Cl3C Cl 0.9277(6) 0.4230(5) 0.3707(3) 0.130(3) Uani 0.4 1 d D U P A 1
C1H C 0.224(3) 0.434(5) 0.129(2) 0.31(3) Uani 0.46(2) 1 d D U P B 1
H1H1 H 0.198417 0.425135 0.155895 0.464 Uiso 0.46(2) 1 calc R U P B 1
H1H2 H 0.222227 0.484650 0.122388 0.464 Uiso 0.46(2) 1 calc R U P B 1
H1H3 H 0.195237 0.406981 0.107233 0.464 Uiso 0.46(2) 1 calc R U P B 1
C2H C 0.313(3) 0.408(4) 0.1305(17) 0.211(16) Uani 0.46(2) 1 d D U P B 1
H2H1 H 0.342719 0.434889 0.152318 0.253 Uiso 0.46(2) 1 calc R U P B 1
H2H2 H 0.315622 0.356911 0.137103 0.253 Uiso 0.46(2) 1 calc R U P B 1
C3H C 0.350(3) 0.423(3) 0.088(2) 0.221(16) Uani 0.46(2) 1 d D U P B 1
H3H1 H 0.306463 0.432178 0.067972 0.265 Uiso 0.46(2) 1 calc R U P B 1
H3H2 H 0.384011 0.465801 0.089956 0.265 Uiso 0.46(2) 1 calc R U P B 1
C4H C 0.400(3) 0.362(3) 0.072(2) 0.212(15) Uani 0.46(2) 1 d D U P B 1
H4H1 H 0.379819 0.347673 0.044635 0.254 Uiso 0.46(2) 1 calc R U P B 1
H4H2 H 0.394375 0.321090 0.091352 0.254 Uiso 0.46(2) 1 calc R U P B 1
C5H C 0.488(3) 0.381(3) 0.069(2) 0.239(18) Uani 0.46(2) 1 d D U P B 1
H5H1 H 0.496002 0.425879 0.084016 0.287 Uiso 0.46(2) 1 calc R U P B 1
H5H2 H 0.498190 0.391242 0.038879 0.287 Uiso 0.46(2) 1 calc R U P B 1
C6H C 0.552(3) 0.330(3) 0.0827(19) 0.24(2) Uani 0.46(2) 1 d D U P B 1
H6H1 H 0.605162 0.351400 0.077818 0.363 Uiso 0.46(2) 1 calc R U P B 1
H6H2 H 0.545558 0.320311 0.112498 0.363 Uiso 0.46(2) 1 calc R U P B 1
H6H3 H 0.547762 0.285427 0.067038 0.363 Uiso 0.46(2) 1 calc R U P B 1
C11H C 0.254(3) 0.439(4) 0.1445(16) 0.24(2) Uani 0.54(2) 1 d D U P B 2
H1H4 H 0.224242 0.407045 0.162823 0.362 Uiso 0.54(2) 1 calc R U P B 2
H1H5 H 0.296579 0.463220 0.160377 0.362 Uiso 0.54(2) 1 calc R U P B 2
H1H6 H 0.216985 0.475361 0.133219 0.362 Uiso 0.54(2) 1 calc R U P B 2
C12H C 0.292(3) 0.397(3) 0.1082(16) 0.227(16) Uani 0.54(2) 1 d D U P B 2
H2H3 H 0.328229 0.359835 0.119795 0.272 Uiso 0.54(2) 1 calc R U P B 2
H2H4 H 0.248612 0.371980 0.092629 0.272 Uiso 0.54(2) 1 calc R U P B 2
C13H C 0.338(3) 0.444(3) 0.0789(19) 0.224(15) Uani 0.54(2) 1 d D U P B 2
H3H3 H 0.306099 0.449294 0.053217 0.268 Uiso 0.54(2) 1 calc R U P B 2
H3H4 H 0.343290 0.491197 0.091881 0.268 Uiso 0.54(2) 1 calc R U P B 2
C14H C 0.421(2) 0.419(2) 0.0667(16) 0.228(15) Uani 0.54(2) 1 d D U P B 2
H4H3 H 0.431992 0.438684 0.038666 0.274 Uiso 0.54(2) 1 calc R U P B 2
H4H4 H 0.459434 0.441841 0.086078 0.274 Uiso 0.54(2) 1 calc R U P B 2
C15H C 0.440(3) 0.341(2) 0.065(2) 0.239(17) Uani 0.54(2) 1 d D U P B 2
H5H3 H 0.396330 0.316092 0.050719 0.287 Uiso 0.54(2) 1 calc R U P B 2
H5H4 H 0.442087 0.322990 0.094345 0.287 Uiso 0.54(2) 1 calc R U P B 2
C16H C 0.519(2) 0.325(2) 0.0442(12) 0.163(14) Uani 0.54(2) 1 d D U P B 2
H6H4 H 0.528434 0.273678 0.044350 0.245 Uiso 0.54(2) 1 calc R U P B 2
H6H5 H 0.517184 0.342344 0.015362 0.245 Uiso 0.54(2) 1 calc R U P B 2
H6H6 H 0.562973 0.349246 0.059018 0.245 Uiso 0.54(2) 1 calc R U P B 2
C1I C 0.909(3) 0.504(2) 0.0442(15) 0.240(13) Uani 0.53(2) 1 d D U P C 1
H1I1 H 0.946328 0.535094 0.059074 0.361 Uiso 0.53(2) 1 calc R U P C 1
H1I2 H 0.906478 0.457451 0.058099 0.361 Uiso 0.53(2) 1 calc R U P C 1
H1I3 H 0.927378 0.497469 0.015440 0.361 Uiso 0.53(2) 1 calc R U P C 1
C2I C 0.826(3) 0.537(3) 0.044(2) 0.244(11) Uani 0.53(2) 1 d D U P C 1
H2I1 H 0.809344 0.544981 0.073266 0.293 Uiso 0.53(2) 1 calc R U P C 1
H2I2 H 0.830158 0.584835 0.030782 0.293 Uiso 0.53(2) 1 calc R U P C 1
C3I C 0.760(3) 0.498(3) 0.023(2) 0.243(11) Uani 0.53(2) 1 d D U P C 1
H3I1 H 0.749109 0.454325 0.039346 0.291 Uiso 0.53(2) 1 calc R U P C 1
H3I2 H 0.781484 0.481369 -0.004516 0.291 Uiso 0.53(2) 1 calc R U P C 1
C4I C 0.681(3) 0.533(3) 0.015(2) 0.243(11) Uani 0.53(2) 1 d D U P C 1
H4I1 H 0.692666 0.574183 -0.004056 0.292 Uiso 0.53(2) 1 calc R U P C 1
H4I2 H 0.663596 0.553964 0.041503 0.292 Uiso 0.53(2) 1 calc R U P C 1
C5I C 0.610(3) 0.495(2) -0.0033(17) 0.245(11) Uani 0.53(2) 1 d D U P C 1
H5I1 H 0.596031 0.454568 0.014786 0.294 Uiso 0.53(2) 1 calc R U P C 1
H5I2 H 0.624264 0.476474 -0.031098 0.294 Uiso 0.53(2) 1 calc R U P C 1
C6I C 0.537(3) 0.544(2) -0.0075(17) 0.251(13) Uani 0.53(2) 1 d D U P C 1
H6I1 H 0.491771 0.516526 -0.019338 0.377 Uiso 0.53(2) 1 calc R U P C 1
H6I2 H 0.521418 0.561868 0.019985 0.377 Uiso 0.53(2) 1 calc R U P C 1
H6I3 H 0.549656 0.583777 -0.025906 0.377 Uiso 0.53(2) 1 calc R U P C 1
C11I C 0.923(3) 0.552(3) 0.0756(16) 0.241(13) Uani 0.47(2) 1 d D U P C 2
H1I4 H 0.905808 0.601785 0.077919 0.361 Uiso 0.47(2) 1 calc R U P C 2
H1I5 H 0.971203 0.549344 0.057912 0.361 Uiso 0.47(2) 1 calc R U P C 2
H1I6 H 0.935985 0.533477 0.103358 0.361 Uiso 0.47(2) 1 calc R U P C 2
C12I C 0.855(3) 0.507(3) 0.056(2) 0.245(11) Uani 0.47(2) 1 d D U P C 2
H2I3 H 0.877719 0.480335 0.032312 0.294 Uiso 0.47(2) 1 calc R U P C 2
H2I4 H 0.837068 0.471851 0.077042 0.294 Uiso 0.47(2) 1 calc R U P C 2
C13I C 0.782(3) 0.548(3) 0.041(2) 0.245(11) Uani 0.47(2) 1 d D U P C 2
H3I3 H 0.757624 0.571079 0.065577 0.293 Uiso 0.47(2) 1 calc R U P C 2
H3I4 H 0.801716 0.586218 0.022503 0.293 Uiso 0.47(2) 1 calc R U P C 2
C14I C 0.716(3) 0.509(3) 0.018(2) 0.244(11) Uani 0.47(2) 1 d D U P C 2
H4I3 H 0.739447 0.487860 -0.007184 0.293 Uiso 0.47(2) 1 calc R U P C 2
H4I4 H 0.697335 0.469551 0.036192 0.293 Uiso 0.47(2) 1 calc R U P C 2
C15I C 0.646(3) 0.553(3) 0.006(2) 0.246(11) Uani 0.47(2) 1 d D U P C 2
H5I3 H 0.667590 0.600484 -0.001762 0.295 Uiso 0.47(2) 1 calc R U P C 2
H5I4 H 0.614725 0.561307 0.032315 0.295 Uiso 0.47(2) 1 calc R U P C 2
C16I C 0.585(4) 0.534(3) -0.0262(19) 0.255(13) Uani 0.47(2) 1 d D U P C 2
H6I4 H 0.544600 0.572351 -0.028161 0.383 Uiso 0.47(2) 1 calc R U P C 2
H6I5 H 0.612112 0.529103 -0.053165 0.383 Uiso 0.47(2) 1 calc R U P C 2
H6I6 H 0.558703 0.489523 -0.018738 0.383 Uiso 0.47(2) 1 calc R U P C 2
C1J C 0.665(4) 0.345(6) 0.128(3) 0.278(15) Uani 0.4 1 d D U P D 1
H1J1 H 0.631052 0.305554 0.136625 0.417 Uiso 0.4 1 calc R U P D 1
H1J2 H 0.637582 0.390354 0.132408 0.417 Uiso 0.4 1 calc R U P D 1
H1J3 H 0.677589 0.340007 0.097914 0.417 Uiso 0.4 1 calc R U P D 1
C2J C 0.745(3) 0.344(4) 0.153(3) 0.281(10) Uani 0.4 1 d D U P D 1
H2J1 H 0.731597 0.347202 0.182938 0.337 Uiso 0.4 1 calc R U P D 1
H2J2 H 0.771444 0.297057 0.148582 0.337 Uiso 0.4 1 calc R U P D 1
C3J C 0.807(3) 0.401(4) 0.144(3) 0.281(10) Uani 0.4 1 d D U P D 1
H3J1 H 0.782848 0.448403 0.149103 0.337 Uiso 0.4 1 calc R U P D 1
H3J2 H 0.821641 0.398687 0.113805 0.337 Uiso 0.4 1 calc R U P D 1
C4J C 0.883(3) 0.390(3) 0.171(2) 0.277(10) Uani 0.4 1 d D U P D 1
H4J1 H 0.866134 0.386547 0.200560 0.332 Uiso 0.4 1 calc R U P D 1
H4J2 H 0.909128 0.345051 0.163202 0.332 Uiso 0.4 1 calc R U P D 1
C5J C 0.943(3) 0.449(3) 0.167(2) 0.270(12) Uani 0.4 1 d D U P D 1
H5J1 H 0.975026 0.448653 0.193067 0.324 Uiso 0.4 1 calc R U P D 1
H5J2 H 0.979594 0.435576 0.144339 0.324 Uiso 0.4 1 calc R U P D 1
C6J C 0.921(3) 0.524(3) 0.160(2) 0.268(16) Uani 0.4 1 d D U P D 1
H6J1 H 0.970006 0.553311 0.158337 0.402 Uiso 0.4 1 calc R U P D 1
H6J2 H 0.891532 0.528269 0.133412 0.402 Uiso 0.4 1 calc R U P D 1
H6J3 H 0.886922 0.541465 0.182586 0.402 Uiso 0.4 1 calc R U P D 1
C11J C 0.702(3) 0.348(4) 0.131(3) 0.289(13) Uani 0.6 1 d D U P E 2
H1J4 H 0.666322 0.361171 0.153751 0.434 Uiso 0.6 1 calc R U P E 2
H1J5 H 0.679051 0.308052 0.115320 0.434 Uiso 0.6 1 calc R U P E 2
H1J6 H 0.709554 0.388794 0.112247 0.434 Uiso 0.6 1 calc R U P E 2
C12J C 0.783(3) 0.326(2) 0.1483(17) 0.283(10) Uani 0.6 1 d D U P E 2
H2J3 H 0.812380 0.301440 0.125790 0.339 Uiso 0.6 1 calc R U P E 2
H2J4 H 0.772410 0.290300 0.170324 0.339 Uiso 0.6 1 calc R U P E 2
C13J C 0.838(3) 0.381(3) 0.1664(14) 0.284(10) Uani 0.6 1 d D U P E 2
H3J3 H 0.894529 0.370831 0.158235 0.340 Uiso 0.6 1 calc R U P E 2
H3J4 H 0.824083 0.429095 0.155380 0.340 Uiso 0.6 1 calc R U P E 2
C14J C 0.831(3) 0.381(2) 0.2127(13) 0.276(10) Uani 0.6 1 d D U P E 2
H4J3 H 0.851309 0.335114 0.223277 0.331 Uiso 0.6 1 calc R U P E 2
H4J4 H 0.773555 0.384796 0.220123 0.331 Uiso 0.6 1 calc R U P E 2
C15J C 0.876(2) 0.440(2) 0.2349(13) 0.271(10) Uani 0.6 1 d D U P E 2
H5J3 H 0.852950 0.487533 0.228142 0.326 Uiso 0.6 1 calc R U P E 2
H5J4 H 0.933801 0.439856 0.227823 0.326 Uiso 0.6 1 calc R U P E 2
C16J C 0.862(2) 0.421(2) 0.2807(12) 0.214(9) Uani 0.6 1 d D U P E 2
H6J4 H 0.818957 0.386309 0.282924 0.320 Uiso 0.6 1 calc R U P E 2
H6J5 H 0.847591 0.464555 0.296133 0.320 Uiso 0.6 1 calc R U P E 2
H6J6 H 0.911987 0.401444 0.292359 0.320 Uiso 0.6 1 calc R U P E 2
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 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C1 N1 C18 118.2(10) . . ?
N1 C1 C14 121.9(12) . . ?
N1 C1 C2 118.8(11) . . ?
C14 C1 C2 119.4(13) . . ?
C3 C2 C15 120.7(13) . . ?
C3 C2 C1 119.8(13) . . ?
C15 C2 C1 119.4(11) . . ?
C4 C3 C2 119.7(13) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.3(12) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.4(13) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C15 C6 C5 119.5(14) . . ?
C15 C6 C7 117.9(12) . . ?
C5 C6 C7 122.6(14) . . ?
C8 C7 C6 123.4(14) . . ?
C8 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 C8 C9 118.7(14) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C16 C9 C10 118.5(14) . . ?
C16 C9 C8 120.9(13) . . ?
C10 C9 C8 120.7(15) . . ?
C11 C10 C9 122.2(15) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 119.1(13) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 120.4(13) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C16 C13 C12 118.7(13) . . ?
C16 C13 C14 121.0(11) . . ?
C12 C13 C14 120.2(13) . . ?
N2 C14 C13 121.9(11) . . ?
N2 C14 C1 118.4(13) . . ?
C13 C14 C1 119.7(13) . . ?
C14 N2 C19 120.7(10) . . ?
C6 C15 C2 119.4(12) . . ?
C6 C15 C16 120.9(14) . . ?
C2 C15 C16 119.8(13) . . ?
C13 C16 C9 121.1(12) . . ?
C13 C16 C15 120.6(13) . . ?
C9 C16 C15 118.2(14) . . ?
C22 C17 C18 118.3(10) . . ?
C22 C17 C74 116.9(11) . . ?
C18 C17 C74 123.8(11) . . ?
N1 C18 C17 119.1(10) . . ?
N1 C18 C19 121.0(13) . . ?
C17 C18 C19 119.9(12) . . ?
N2 C19 C18 119.7(12) . . ?
N2 C19 C20 120.3(10) . . ?
C18 C19 C20 120.0(13) . . ?
C21 C20 C19 116.7(10) . . ?
C21 C20 C23 118.9(12) . . ?
C19 C20 C23 123.7(12) . . ?
C20 C21 C22 122.3(12) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C17 C22 C21 121.3(12) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C28 117.6(10) . . ?
C24 C23 C20 120.1(10) . . ?
C28 C23 C20 119.9(11) . . ?
C23 C24 C25 121.1(12) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 120.7(11) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 116.7(10) . . ?
C27 C26 C29 123.5(13) . . ?
C25 C26 C29 118.9(11) . . ?
C28 C27 C26 121.6(11) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 121.0(11) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C34 C29 C30 118.1(11) . . ?
C34 C29 C26 117.4(13) . . ?
C30 C29 C26 123.5(14) . . ?
C29 C30 C31 120.0(13) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 121.5(12) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 118.7(11) . . ?
C31 C32 C35 120.3(14) . . ?
C33 C32 C35 119.4(14) . . ?
C32 C33 C34 120.5(13) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.6(12) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C40 116.8(12) . . ?
C36 C35 C32 121.5(15) . . ?
C40 C35 C32 120.7(15) . . ?
C35 C36 C37 122.2(14) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 121.3(13) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 116.1(11) . . ?
C37 C38 C41 119.8(12) . . ?
C39 C38 C41 122.8(13) . . ?
C40 C39 C38 121.6(13) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C35 120.6(12) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C42 C41 C46 116.8(10) . . ?
C42 C41 C38 122.1(13) . . ?
C46 C41 C38 120.0(11) . . ?
C41 C42 C43 122.3(11) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 120.2(11) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 117.6(10) . . ?
C43 C44 C47 121.6(11) . . ?
C45 C44 C47 119.1(10) . . ?
C44 C45 C46 121.5(12) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 120.2(11) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C52 C47 C48 117.1(11) . . ?
C52 C47 C44 121.9(12) . . ?
C48 C47 C44 119.8(12) . . ?
C49 C48 C47 122.0(11) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 120.6(11) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 117.7(11) . . ?
C51 C50 C53 120.1(12) . . ?
C49 C50 C53 121.1(12) . . ?
C50 C51 C52 122.0(12) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C47 C52 C51 119.8(12) . . ?
C47 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C58 C53 C54 115.6(10) . . ?
C58 C53 C50 121.8(12) . . ?
C54 C53 C50 120.6(11) . . ?
C55 C54 C53 121.7(11) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 122.7(12) . . ?
C54 C55 H55 118.7 . . ?
C56 C55 H55 118.7 . . ?
C57 C56 C55 115.5(12) . . ?
C57 C56 C59 117.9(12) . . ?
C55 C56 C59 125.8(14) . . ?
C56 C57 C58 120.6(12) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 122.5(13) . . ?
C53 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C60 C59 C64 117.7(13) . . ?
C60 C59 C56 116.6(13) . . ?
C64 C59 C56 124.4(15) . . ?
C59 C60 C61 121.9(13) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
C62 C61 C60 120.5(14) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 117.8(12) . . ?
C61 C62 C65 119.0(15) . . ?
C63 C62 C65 122.1(13) . . ?
C62 C63 C64 120.9(13) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C59 C64 C63 120.1(14) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C70 116.0(11) . . ?
C66 C65 C62 123.2(13) . . ?
C70 C65 C62 118.8(14) . . ?
C67 C66 C65 122.1(13) . . ?
C67 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C66 C67 C68 119.7(13) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C69 C68 C67 118.8(11) . . ?
C69 C68 C71 122.9(11) . . ?
C67 C68 C71 117.6(14) . . ?
C68 C69 C70 121.5(12) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C65 121.3(13) . . ?
C69 C70 H70 119.4 . . ?
C65 C70 H70 119.4 . . ?
C72 C71 C76 117.8(10) . . ?
C72 C71 C68 122.3(10) . . ?
C76 C71 C68 119.0(12) . . ?
C71 C72 C73 121.1(10) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C74 C73 C72 119.6(11) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C75 C74 C73 119.3(9) . . ?
C75 C74 C17 120.7(10) . . ?
C73 C74 C17 118.4(10) . . ?
C74 C75 C76 120.6(10) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 120.2(11) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C9F C1F C2F 121.2(12) . . ?
C9F C1F C5F 120.7(12) . . ?
C2F C1F C5F 108.0(10) . . ?
C12F C2F C1F 120.1(11) . . ?
C12F C2F C3F 117.7(11) . . ?
C1F C2F C3F 109.2(10) . . ?
C15F C3F C2F 120.3(10) . . ?
C15F C3F C4F 120.3(12) . . ?
C2F C3F C4F 106.2(10) . . ?
C18F C4F C5F 118.9(11) . . ?
C18F C4F C3F 117.4(12) . . ?
C5F C4F C3F 110.2(11) . . ?
C6F C5F C4F 122.2(12) . . ?
C6F C5F C1F 119.7(11) . . ?
C4F C5F C1F 106.2(10) . . ?
C5F C6F C20F 118.3(12) . . ?
C5F C6F C7F 119.9(13) . . ?
C20F C6F C7F 110.0(12) . . ?
C8F C7F C22F 118.4(12) . . ?
C8F C7F C6F 120.0(13) . . ?
C22F C7F C6F 108.3(12) . . ?
C7F C8F C25F 119.6(12) . . ?
C7F C8F C9F 120.4(11) . . ?
C25F C8F C9F 109.2(11) . . ?
C1F C9F C8F 119.2(11) . . ?
C1F C9F C10F 118.9(12) . . ?
C8F C9F C10F 108.3(11) . . ?
C11F C10F C26F 119.1(12) . . ?
C11F C10F C9F 122.0(12) . . ?
C26F C10F C9F 106.6(12) . . ?
C10F C11F C29F 120.1(12) . . ?
C10F C11F C12F 119.3(12) . . ?
C29F C11F C12F 108.7(12) . . ?
C13F C12F C2F 119.8(11) . . ?
C13F C12F C11F 110.1(12) . . ?
C2F C12F C11F 118.3(11) . . ?
C14F C13F C12F 122.4(12) . . ?
C14F C13F C30F 121.6(14) . . ?
C12F C13F C30F 104.6(12) . . ?
C13F C14F C33F 120.7(13) . . ?
C13F C14F C15F 117.9(13) . . ?
C33F C14F C15F 109.1(13) . . ?
C3F C15F C16F 121.0(12) . . ?
C3F C15F C14F 121.8(12) . . ?
C16F C15F C14F 106.9(13) . . ?
C17F C16F C15F 121.0(14) . . ?
C17F C16F C34F 115.1(14) . . ?
C15F C16F C34F 110.1(13) . . ?
C16F C17F C18F 119.7(15) . . ?
C16F C17F C37F 122.8(14) . . ?
C18F C17F C37F 105.1(13) . . ?
C4F C18F C19F 118.3(13) . . ?
C4F C18F C17F 120.4(13) . . ?
C19F C18F C17F 110.6(14) . . ?
C20F C19F C38F 119.4(12) . . ?
C20F C19F C18F 121.4(14) . . ?
C38F C19F C18F 107.2(13) . . ?
C19F C20F C21F 122.1(14) . . ?
C19F C20F C6F 120.7(12) . . ?
C21F C20F C6F 105.3(12) . . ?
C40F C21F C20F 118.7(14) . . ?
C40F C21F C22F 118.9(16) . . ?
C20F C21F C22F 110.9(15) . . ?
C23F C22F C7F 121.7(12) . . ?
C23F C22F C21F 121.6(16) . . ?
C7F C22F C21F 105.4(13) . . ?
C22F C23F C24F 120.4(15) . . ?
C22F C23F C42F 119.3(13) . . ?
C24F C23F C42F 108.4(14) . . ?
C25F C24F C23F 119.2(13) . . ?
C25F C24F C44F 120.0(12) . . ?
C23F C24F C44F 108.1(14) . . ?
C24F C25F C8F 120.8(11) . . ?
C24F C25F C26F 121.0(13) . . ?
C8F C25F C26F 106.6(13) . . ?
C27F C26F C10F 120.1(11) . . ?
C27F C26F C25F 118.6(14) . . ?
C10F C26F C25F 109.3(13) . . ?
C26F C27F C28F 119.6(13) . . ?
C26F C27F C45F 118.8(12) . . ?
C28F C27F C45F 108.9(14) . . ?
C29F C28F C27F 120.6(14) . . ?
C29F C28F C47F 118.8(12) . . ?
C27F C28F C47F 108.4(13) . . ?
C28F C29F C30F 122.3(14) . . ?
C28F C29F C11F 120.4(11) . . ?
C30F C29F C11F 105.6(13) . . ?
C31F C30F C29F 119.6(15) . . ?
C31F C30F C13F 117.3(14) . . ?
C29F C30F C13F 111.1(15) . . ?
C30F C31F C48F 120.5(13) . . ?
C30F C31F C32F 121.5(15) . . ?
C48F C31F C32F 106.3(14) . . ?
C33F C32F C50F 119.9(12) . . ?
C33F C32F C31F 120.7(14) . . ?
C50F C32F C31F 107.3(12) . . ?
C32F C33F C34F 120.6(14) . . ?
C32F C33F C14F 118.1(13) . . ?
C34F C33F C14F 109.1(14) . . ?
C35F C34F C33F 121.4(14) . . ?
C35F C34F C16F 122.2(12) . . ?
C33F C34F C16F 104.7(14) . . ?
C34F C35F C51F 118.5(12) . . ?
C34F C35F C36F 119.3(13) . . ?
C51F C35F C36F 110.0(13) . . ?
C37F C36F C35F 120.5(14) . . ?
C37F C36F C53F 118.8(13) . . ?
C35F C36F C53F 107.3(13) . . ?
C36F C37F C38F 121.6(15) . . ?
C36F C37F C17F 120.0(13) . . ?
C38F C37F C17F 108.1(14) . . ?
C39F C38F C19F 119.8(12) . . ?
C39F C38F C37F 118.0(15) . . ?
C19F C38F C37F 109.0(13) . . ?
C38F C39F C54F 122.4(12) . . ?
C38F C39F C40F 118.4(14) . . ?
C54F C39F C40F 108.3(12) . . ?
C21F C40F C39F 121.6(14) . . ?
C21F C40F C41F 121.1(14) . . ?
C39F C40F C41F 105.7(13) . . ?
C42F C41F C55F 121.2(12) . . ?
C42F C41F C40F 118.7(14) . . ?
C55F C41F C40F 108.0(12) . . ?
C41F C42F C43F 120.1(13) . . ?
C41F C42F C23F 120.4(13) . . ?
C43F C42F C23F 106.8(13) . . ?
C57F C43F C42F 120.5(12) . . ?
C57F C43F C44F 120.4(13) . . ?
C42F C43F C44F 108.4(13) . . ?
C45F C44F C24F 119.7(15) . . ?
C45F C44F C43F 120.2(15) . . ?
C24F C44F C43F 108.3(13) . . ?
C44F C45F C46F 121.1(15) . . ?
C44F C45F C27F 121.8(15) . . ?
C46F C45F C27F 105.4(12) . . ?
C58F C46F C47F 119.1(12) . . ?
C58F C46F C45F 119.5(12) . . ?
C47F C46F C45F 109.8(13) . . ?
C48F C47F C46F 121.1(13) . . ?
C48F C47F C28F 119.5(12) . . ?
C46F C47F C28F 107.5(12) . . ?
C47F C48F C49F 119.9(12) . . ?
C47F C48F C31F 119.3(13) . . ?
C49F C48F C31F 109.1(12) . . ?
C59F C49F C48F 120.5(12) . . ?
C59F C49F C50F 118.1(11) . . ?
C48F C49F C50F 108.9(12) . . ?
C51F C50F C49F 120.7(12) . . ?
C51F C50F C32F 118.0(11) . . ?
C49F C50F C32F 108.4(12) . . ?
C50F C51F C35F 121.6(12) . . ?
C50F C51F C52F 120.3(12) . . ?
C35F C51F C52F 106.1(11) . . ?
C60F C52F C51F 120.3(12) . . ?
C60F C52F C53F 118.7(13) . . ?
C51F C52F C53F 110.2(12) . . ?
C54F C53F C52F 121.5(14) . . ?
C54F C53F C36F 122.3(13) . . ?
C52F C53F C36F 106.4(12) . . ?
C53F C54F C55F 120.2(13) . . ?
C53F C54F C39F 116.8(12) . . ?
C55F C54F C39F 108.1(12) . . ?
C56F C55F C41F 119.2(11) . . ?
C56F C55F C54F 119.6(12) . . ?
C41F C55F C54F 109.9(12) . . ?
C55F C56F C57F 120.9(12) . . ?
C55F C56F C60F 118.5(11) . . ?
C57F C56F C60F 109.5(10) . . ?
C43F C57F C56F 118.1(11) . . ?
C43F C57F C58F 119.9(12) . . ?
C56F C57F C58F 108.3(11) . . ?
C46F C58F C57F 118.9(12) . . ?
C46F C58F C59F 119.3(12) . . ?
C57F C58F C59F 108.5(11) . . ?
C49F C59F C58F 120.0(12) . . ?
C49F C59F C60F 121.4(11) . . ?
C58F C59F C60F 107.3(10) . . ?
C52F C60F C56F 121.3(12) . . ?
C52F C60F C59F 119.2(11) . . ?
C56F C60F C59F 106.5(10) . . ?
Cl3C C1C Cl1C 109.8(15) . . ?
Cl3C C1C Cl2C 109.9(16) . . ?
Cl1C C1C Cl2C 110.8(15) . . ?
Cl3C C1C H1C 108.8 . . ?
Cl1C C1C H1C 108.8 . . ?
Cl2C C1C H1C 108.8 . . ?
C2H C1H H1H1 109.5 . . ?
C2H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
C2H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
C3H C2H C1H 108(4) . . ?
C3H C2H H2H1 110.2 . . ?
C1H C2H H2H1 110.2 . . ?
C3H C2H H2H2 110.2 . . ?
C1H C2H H2H2 110.2 . . ?
H2H1 C2H H2H2 108.5 . . ?
C4H C3H C2H 114(4) . . ?
C4H C3H H3H1 108.8 . . ?
C2H C3H H3H1 108.8 . . ?
C4H C3H H3H2 108.8 . . ?
C2H C3H H3H2 108.8 . . ?
H3H1 C3H H3H2 107.7 . . ?
C3H C4H C5H 113(4) . . ?
C3H C4H H4H1 109.0 . . ?
C5H C4H H4H1 109.0 . . ?
C3H C4H H4H2 109.0 . . ?
C5H C4H H4H2 109.0 . . ?
H4H1 C4H H4H2 107.8 . . ?
C4H C5H C6H 121(4) . . ?
C4H C5H H5H1 107.0 . . ?
C6H C5H H5H1 107.0 . . ?
C4H C5H H5H2 107.0 . . ?
C6H C5H H5H2 107.0 . . ?
H5H1 C5H H5H2 106.7 . . ?
C5H C6H H6H1 109.5 . . ?
C5H C6H H6H2 109.5 . . ?
H6H1 C6H H6H2 109.5 . . ?
C5H C6H H6H3 109.5 . . ?
H6H1 C6H H6H3 109.5 . . ?
H6H2 C6H H6H3 109.5 . . ?
C12H C11H H1H4 109.5 . . ?
C12H C11H H1H5 109.5 . . ?
H1H4 C11H H1H5 109.5 . . ?
C12H C11H H1H6 109.5 . . ?
H1H4 C11H H1H6 109.5 . . ?
H1H5 C11H H1H6 109.5 . . ?
C13H C12H C11H 112(4) . . ?
C13H C12H H2H3 109.2 . . ?
C11H C12H H2H3 109.2 . . ?
C13H C12H H2H4 109.2 . . ?
C11H C12H H2H4 109.2 . . ?
H2H3 C12H H2H4 107.9 . . ?
C14H C13H C12H 117(3) . . ?
C14H C13H H3H3 108.0 . . ?
C12H C13H H3H3 108.0 . . ?
C14H C13H H3H4 108.0 . . ?
C12H C13H H3H4 108.0 . . ?
H3H3 C13H H3H4 107.3 . . ?
C15H C14H C13H 120(3) . . ?
C15H C14H H4H3 107.3 . . ?
C13H C14H H4H3 107.3 . . ?
C15H C14H H4H4 107.3 . . ?
C13H C14H H4H4 107.3 . . ?
H4H3 C14H H4H4 106.9 . . ?
C14H C15H C16H 113(3) . . ?
C14H C15H H5H3 108.9 . . ?
C16H C15H H5H3 108.9 . . ?
C14H C15H H5H4 108.9 . . ?
C16H C15H H5H4 108.9 . . ?
H5H3 C15H H5H4 107.7 . . ?
C15H C16H H6H4 109.5 . . ?
C15H C16H H6H5 109.5 . . ?
H6H4 C16H H6H5 109.5 . . ?
C15H C16H H6H6 109.5 . . ?
H6H4 C16H H6H6 109.5 . . ?
H6H5 C16H H6H6 109.5 . . ?
C2I C1I H1I1 109.5 . . ?
C2I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
C2I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
C3I C2I C1I 117(3) . . ?
C3I C2I H2I1 107.9 . . ?
C1I C2I H2I1 107.9 . . ?
C3I C2I H2I2 107.9 . . ?
C1I C2I H2I2 107.9 . . ?
H2I1 C2I H2I2 107.2 . . ?
C2I C3I C4I 120(3) . . ?
C2I C3I H3I1 107.4 . . ?
C4I C3I H3I1 107.4 . . ?
C2I C3I H3I2 107.4 . . ?
C4I C3I H3I2 107.4 . . ?
H3I1 C3I H3I2 106.9 . . ?
C3I C4I C5I 123(3) . . ?
C3I C4I H4I1 106.5 . . ?
C5I C4I H4I1 106.5 . . ?
C3I C4I H4I2 106.5 . . ?
C5I C4I H4I2 106.5 . . ?
H4I1 C4I H4I2 106.5 . . ?
C4I C5I C6I 113(3) . . ?
C4I C5I H5I1 109.1 . . ?
C6I C5I H5I1 109.1 . . ?
C4I C5I H5I2 109.1 . . ?
C6I C5I H5I2 109.1 . . ?
H5I1 C5I H5I2 107.8 . . ?
C5I C6I H6I1 109.5 . . ?
C5I C6I H6I2 109.5 . . ?
H6I1 C6I H6I2 109.5 . . ?
C5I C6I H6I3 109.5 . . ?
H6I1 C6I H6I3 109.5 . . ?
H6I2 C6I H6I3 109.5 . . ?
C12I C11I H1I4 109.5 . . ?
C12I C11I H1I5 109.5 . . ?
H1I4 C11I H1I5 109.5 . . ?
C12I C11I H1I6 109.5 . . ?
H1I4 C11I H1I6 109.5 . . ?
H1I5 C11I H1I6 109.5 . . ?
C13I C12I C11I 116(3) . . ?
C13I C12I H2I3 108.2 . . ?
C11I C12I H2I3 108.2 . . ?
C13I C12I H2I4 108.2 . . ?
C11I C12I H2I4 108.2 . . ?
H2I3 C12I H2I4 107.4 . . ?
C14I C13I C12I 120(3) . . ?
C14I C13I H3I3 107.4 . . ?
C12I C13I H3I3 107.4 . . ?
C14I C13I H3I4 107.4 . . ?
C12I C13I H3I4 107.4 . . ?
H3I3 C13I H3I4 106.9 . . ?
C15I C14I C13I 116(3) . . ?
C15I C14I H4I3 108.4 . . ?
C13I C14I H4I3 108.4 . . ?
C15I C14I H4I4 108.4 . . ?
C13I C14I H4I4 108.4 . . ?
H4I3 C14I H4I4 107.4 . . ?
C14I C15I C16I 125(4) . . ?
C14I C15I H5I3 106.0 . . ?
C16I C15I H5I3 106.0 . . ?
C14I C15I H5I4 106.0 . . ?
C16I C15I H5I4 106.0 . . ?
H5I3 C15I H5I4 106.3 . . ?
C15I C16I H6I4 109.5 . . ?
C15I C16I H6I5 109.5 . . ?
H6I4 C16I H6I5 109.5 . . ?
C15I C16I H6I6 109.5 . . ?
H6I4 C16I H6I6 109.5 . . ?
H6I5 C16I H6I6 109.5 . . ?
C2J C1J H1J1 109.5 . . ?
C2J C1J H1J2 109.5 . . ?
H1J1 C1J H1J2 109.5 . . ?
C2J C1J H1J3 109.5 . . ?
H1J1 C1J H1J3 109.5 . . ?
H1J2 C1J H1J3 109.5 . . ?
C3J C2J C1J 117(4) . . ?
C3J C2J H2J1 108.0 . . ?
C1J C2J H2J1 108.0 . . ?
C3J C2J H2J2 108.0 . . ?
C1J C2J H2J2 108.0 . . ?
H2J1 C2J H2J2 107.2 . . ?
C2J C3J C4J 110(4) . . ?
C2J C3J H3J1 109.6 . . ?
C4J C3J H3J1 109.6 . . ?
C2J C3J H3J2 109.6 . . ?
C4J C3J H3J2 109.6 . . ?
H3J1 C3J H3J2 108.1 . . ?
C5J C4J C3J 114(3) . . ?
C5J C4J H4J1 108.8 . . ?
C3J C4J H4J1 108.8 . . ?
C5J C4J H4J2 108.8 . . ?
C3J C4J H4J2 108.8 . . ?
H4J1 C4J H4J2 107.7 . . ?
C6J C5J C4J 124(4) . . ?
C6J C5J H5J1 106.3 . . ?
C4J C5J H5J1 106.3 . . ?
C6J C5J H5J2 106.3 . . ?
C4J C5J H5J2 106.3 . . ?
H5J1 C5J H5J2 106.4 . . ?
C5J C6J H6J1 109.5 . . ?
C5J C6J H6J2 109.5 . . ?
H6J1 C6J H6J2 109.5 . . ?
C5J C6J H6J3 109.5 . . ?
H6J1 C6J H6J3 109.5 . . ?
H6J2 C6J H6J3 109.5 . . ?
C12J C11J H1J4 109.5 . . ?
C12J C11J H1J5 109.5 . . ?
H1J4 C11J H1J5 109.5 . . ?
C12J C11J H1J6 109.5 . . ?
H1J4 C11J H1J6 109.5 . . ?
H1J5 C11J H1J6 109.5 . . ?
C11J C12J C13J 120(4) . . ?
C11J C12J H2J3 107.3 . . ?
C13J C12J H2J3 107.3 . . ?
C11J C12J H2J4 107.3 . . ?
C13J C12J H2J4 107.3 . . ?
H2J3 C12J H2J4 106.9 . . ?
C14J C13J C12J 110(3) . . ?
C14J C13J H3J3 109.7 . . ?
C12J C13J H3J3 109.7 . . ?
C14J C13J H3J4 109.7 . . ?
C12J C13J H3J4 109.7 . . ?
H3J3 C13J H3J4 108.2 . . ?
C13J C14J C15J 116(3) . . ?
C13J C14J H4J3 108.4 . . ?
C15J C14J H4J3 108.4 . . ?
C13J C14J H4J4 108.4 . . ?
C15J C14J H4J4 108.4 . . ?
H4J3 C14J H4J4 107.4 . . ?
C14J C15J C16J 102(3) . . ?
C14J C15J H5J3 111.3 . . ?
C16J C15J H5J3 111.3 . . ?
C14J C15J H5J4 111.3 . . ?
C16J C15J H5J4 111.3 . . ?
H5J3 C15J H5J4 109.2 . . ?
C15J C16J H6J4 109.5 . . ?
C15J C16J H6J5 109.5 . . ?
H6J4 C16J H6J5 109.5 . . ?
C15J C16J H6J6 109.5 . . ?
H6J4 C16J H6J6 109.5 . . ?
H6J5 C16J H6J6 109.5 . . ?
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
N1 C1 1.337(13) . ?
N1 C18 1.365(13) . ?
C1 C14 1.447(14) . ?
C1 C2 1.457(15) . ?
C2 C3 1.411(14) . ?
C2 C15 1.412(16) . ?
C3 C4 1.386(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(17) . ?
C5 H5 0.9500 . ?
C6 C15 1.406(15) . ?
C6 C7 1.435(16) . ?
C7 C8 1.346(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.466(18) . ?
C8 H8 0.9500 . ?
C9 C16 1.392(16) . ?
C9 C10 1.397(17) . ?
C10 C11 1.358(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(15) . ?
C12 H12 0.9500 . ?
C13 C16 1.381(15) . ?
C13 C14 1.425(16) . ?
C14 N2 1.348(14) . ?
N2 C19 1.354(13) . ?
C15 C16 1.461(16) . ?
C17 C22 1.364(14) . ?
C17 C18 1.407(14) . ?
C17 C74 1.519(14) . ?
C18 C19 1.420(14) . ?
C19 C20 1.432(15) . ?
C20 C21 1.366(14) . ?
C20 C23 1.510(14) . ?
C21 C22 1.399(14) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.387(14) . ?
C23 C28 1.394(14) . ?
C24 C25 1.396(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(15) . ?
C26 C29 1.489(14) . ?
C27 C28 1.377(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.392(16) . ?
C29 C30 1.399(17) . ?
C30 C31 1.417(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.360(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(16) . ?
C32 C35 1.496(16) . ?
C33 C34 1.410(15) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.366(17) . ?
C35 C40 1.407(16) . ?
C36 C37 1.414(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.411(15) . ?
C38 C41 1.459(15) . ?
C39 C40 1.406(15) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.354(15) . ?
C41 C46 1.413(16) . ?
C42 C43 1.410(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(14) . ?
C44 C47 1.505(15) . ?
C45 C46 1.389(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.396(14) . ?
C47 C48 1.402(14) . ?
C48 C49 1.367(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.371(14) . ?
C50 C53 1.494(14) . ?
C51 C52 1.401(14) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.365(14) . ?
C53 C54 1.420(15) . ?
C54 C55 1.363(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(16) . ?
C56 C59 1.455(16) . ?
C57 C58 1.419(15) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.371(16) . ?
C59 C64 1.390(16) . ?
C60 C61 1.409(16) . ?
C60 H60 0.9500 . ?
C61 C62 1.375(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(17) . ?
C62 C65 1.462(17) . ?
C63 C64 1.417(17) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.390(16) . ?
C65 C70 1.425(15) . ?
C66 C67 1.369(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.416(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.346(15) . ?
C68 C71 1.519(15) . ?
C69 C70 1.363(14) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.387(15) . ?
C71 C76 1.410(14) . ?
C72 C73 1.405(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.394(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.374(14) . ?
C75 C76 1.401(14) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C1F C9F 1.324(15) . ?
C1F C2F 1.468(14) . ?
C1F C5F 1.505(15) . ?
C2F C12F 1.418(15) . ?
C2F C3F 1.469(15) . ?
C3F C15F 1.345(15) . ?
C3F C4F 1.490(15) . ?
C4F C18F 1.390(16) . ?
C4F C5F 1.458(16) . ?
C5F C6F 1.351(15) . ?
C6F C20F 1.434(17) . ?
C6F C7F 1.439(15) . ?
C7F C8F 1.392(16) . ?
C7F C22F 1.428(18) . ?
C8F C25F 1.447(16) . ?
C8F C9F 1.465(15) . ?
C9F C10F 1.468(16) . ?
C10F C11F 1.383(16) . ?
C10F C26F 1.465(17) . ?
C11F C29F 1.442(16) . ?
C11F C12F 1.446(15) . ?
C12F C13F 1.414(16) . ?
C13F C14F 1.368(16) . ?
C13F C30F 1.477(17) . ?
C14F C33F 1.451(17) . ?
C14F C15F 1.454(16) . ?
C15F C16F 1.408(17) . ?
C16F C17F 1.369(18) . ?
C16F C34F 1.517(18) . ?
C17F C18F 1.441(17) . ?
C17F C37F 1.475(18) . ?
C18F C19F 1.434(16) . ?
C19F C20F 1.370(16) . ?
C19F C38F 1.422(16) . ?
C20F C21F 1.423(18) . ?
C21F C40F 1.327(17) . ?
C21F C22F 1.466(18) . ?
C22F C23F 1.360(17) . ?
C23F C24F 1.431(17) . ?
C23F C42F 1.473(17) . ?
C24F C25F 1.367(15) . ?
C24F C44F 1.447(17) . ?
C25F C26F 1.480(16) . ?
C26F C27F 1.381(17) . ?
C27F C28F 1.440(16) . ?
C27F C45F 1.475(18) . ?
C28F C29F 1.370(16) . ?
C28F C47F 1.450(16) . ?
C29F C30F 1.425(18) . ?
C30F C31F 1.336(17) . ?
C31F C48F 1.478(18) . ?
C31F C32F 1.490(17) . ?
C32F C33F 1.365(16) . ?
C32F C50F 1.472(17) . ?
C33F C34F 1.436(17) . ?
C34F C35F 1.363(16) . ?
C35F C51F 1.453(16) . ?
C35F C36F 1.465(17) . ?
C36F C37F 1.345(17) . ?
C36F C53F 1.473(18) . ?
C37F C38F 1.442(16) . ?
C38F C39F 1.381(16) . ?
C39F C54F 1.463(16) . ?
C39F C40F 1.469(17) . ?
C40F C41F 1.519(18) . ?
C41F C42F 1.345(16) . ?
C41F C55F 1.414(17) . ?
C42F C43F 1.446(17) . ?
C43F C57F 1.377(16) . ?
C43F C44F 1.447(17) . ?
C44F C45F 1.351(17) . ?
C45F C46F 1.464(17) . ?
C46F C58F 1.392(16) . ?
C46F C47F 1.439(16) . ?
C47F C48F 1.381(16) . ?
C48F C49F 1.433(16) . ?
C49F C59F 1.364(15) . ?
C49F C50F 1.447(15) . ?
C50F C51F 1.388(16) . ?
C51F C52F 1.455(16) . ?
C52F C60F 1.332(15) . ?
C52F C53F 1.471(16) . ?
C53F C54F 1.348(16) . ?
C54F C55F 1.445(15) . ?
C55F C56F 1.392(16) . ?
C56F C57F 1.440(15) . ?
C56F C60F 1.487(15) . ?
C57F C58F 1.475(16) . ?
C58F C59F 1.476(16) . ?
C59F C60F 1.503(15) . ?
C1C Cl3C 1.73(2) . ?
C1C Cl1C 1.77(2) . ?
C1C Cl2C 1.79(2) . ?
C1C H1C 1.0000 . ?
C1H C2H 1.55(3) . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C2H C3H 1.51(3) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
C3H C4H 1.49(3) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H C5H 1.50(3) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H C6H 1.50(3) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?
C11H C12H 1.55(3) . ?
C11H H1H4 0.9800 . ?
C11H H1H5 0.9800 . ?
C11H H1H6 0.9800 . ?
C12H C13H 1.50(3) . ?
C12H H2H3 0.9900 . ?
C12H H2H4 0.9900 . ?
C13H C14H 1.50(3) . ?
C13H H3H3 0.9900 . ?
C13H H3H4 0.9900 . ?
C14H C15H 1.49(3) . ?
C14H H4H3 0.9900 . ?
C14H H4H4 0.9900 . ?
C15H C16H 1.51(3) . ?
C15H H5H3 0.9900 . ?
C15H H5H4 0.9900 . ?
C16H H6H4 0.9800 . ?
C16H H6H5 0.9800 . ?
C16H H6H6 0.9800 . ?
C1I C2I 1.52(3) . ?
C1I H1I1 0.9800 . ?
C1I H1I2 0.9800 . ?
C1I H1I3 0.9800 . ?
C2I C3I 1.49(3) . ?
C2I H2I1 0.9900 . ?
C2I H2I2 0.9900 . ?
C3I C4I 1.50(2) . ?
C3I H3I1 0.9900 . ?
C3I H3I2 0.9900 . ?
C4I C5I 1.50(3) . ?
C4I H4I1 0.9900 . ?
C4I H4I2 0.9900 . ?
C5I C6I 1.52(3) . ?
C5I H5I1 0.9900 . ?
C5I H5I2 0.9900 . ?
C6I H6I1 0.9800 . ?
C6I H6I2 0.9800 . ?
C6I H6I3 0.9800 . ?
C11I C12I 1.54(3) . ?
C11I H1I4 0.9800 . ?
C11I H1I5 0.9800 . ?
C11I H1I6 0.9800 . ?
C12I C13I 1.51(3) . ?
C12I H2I3 0.9900 . ?
C12I H2I4 0.9900 . ?
C13I C14I 1.50(3) . ?
C13I H3I3 0.9900 . ?
C13I H3I4 0.9900 . ?
C14I C15I 1.49(3) . ?
C14I H4I3 0.9900 . ?
C14I H4I4 0.9900 . ?
C15I C16I 1.50(3) . ?
C15I H5I3 0.9900 . ?
C15I H5I4 0.9900 . ?
C16I H6I4 0.9800 . ?
C16I H6I5 0.9800 . ?
C16I H6I6 0.9800 . ?
C1J C2J 1.56(3) . ?
C1J H1J1 0.9800 . ?
C1J H1J2 0.9800 . ?
C1J H1J3 0.9800 . ?
C2J C3J 1.50(3) . ?
C2J H2J1 0.9900 . ?
C2J H2J2 0.9900 . ?
C3J C4J 1.56(3) . ?
C3J H3J1 0.9900 . ?
C3J H3J2 0.9900 . ?
C4J C5J 1.49(3) . ?
C4J H4J1 0.9900 . ?
C4J H4J2 0.9900 . ?
C5J C6J 1.47(3) . ?
C5J H5J1 0.9900 . ?
C5J H5J2 0.9900 . ?
C6J H6J1 0.9800 . ?
C6J H6J2 0.9800 . ?
C6J H6J3 0.9800 . ?
C11J C12J 1.50(3) . ?
C11J H1J4 0.9800 . ?
C11J H1J5 0.9800 . ?
C11J H1J6 0.9800 . ?
C12J C13J 1.51(3) . ?
C12J H2J3 0.9900 . ?
C12J H2J4 0.9900 . ?
C13J C14J 1.49(3) . ?
C13J H3J3 0.9900 . ?
C13J H3J4 0.9900 . ?
C14J C15J 1.51(3) . ?
C14J H4J3 0.9900 . ?
C14J H4J4 0.9900 . ?
C15J C16J 1.53(3) . ?
C15J H5J3 0.9900 . ?
C15J H5J4 0.9900 . ?
C16J H6J4 0.9800 . ?
C16J H6J5 0.9800 . ?
C16J H6J6 0.9800 . ?
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
C18 N1 C1 C14 4.1(12) . . . . ?
C18 N1 C1 C2 -177.2(8) . . . . ?
N1 C1 C2 C3 -0.1(13) . . . . ?
C14 C1 C2 C3 178.7(9) . . . . ?
N1 C1 C2 C15 177.3(9) . . . . ?
C14 C1 C2 C15 -3.9(13) . . . . ?
C15 C2 C3 C4 1.2(14) . . . . ?
C1 C2 C3 C4 178.5(9) . . . . ?
C2 C3 C4 C5 -2.2(15) . . . . ?
C3 C4 C5 C6 2.5(16) . . . . ?
C4 C5 C6 C15 -1.7(16) . . . . ?
C4 C5 C6 C7 -179.5(10) . . . . ?
C15 C6 C7 C8 0.6(16) . . . . ?
C5 C6 C7 C8 178.4(11) . . . . ?
C6 C7 C8 C9 2.3(17) . . . . ?
C7 C8 C9 C16 -3.6(16) . . . . ?
C7 C8 C9 C10 177.4(11) . . . . ?
C16 C9 C10 C11 -1.1(17) . . . . ?
C8 C9 C10 C11 177.9(11) . . . . ?
C9 C10 C11 C12 0.5(17) . . . . ?
C10 C11 C12 C13 -0.5(16) . . . . ?
C11 C12 C13 C16 1.1(15) . . . . ?
C11 C12 C13 C14 -178.5(9) . . . . ?
C16 C13 C14 N2 -176.4(9) . . . . ?
C12 C13 C14 N2 3.2(14) . . . . ?
C16 C13 C14 C1 0.5(14) . . . . ?
C12 C13 C14 C1 -179.9(8) . . . . ?
N1 C1 C14 N2 -2.1(13) . . . . ?
C2 C1 C14 N2 179.1(8) . . . . ?
N1 C1 C14 C13 -179.1(9) . . . . ?
C2 C1 C14 C13 2.1(13) . . . . ?
C13 C14 N2 C19 177.2(9) . . . . ?
C1 C14 N2 C19 0.2(13) . . . . ?
C5 C6 C15 C2 0.6(14) . . . . ?
C7 C6 C15 C2 178.5(9) . . . . ?
C5 C6 C15 C16 179.7(9) . . . . ?
C7 C6 C15 C16 -2.4(14) . . . . ?
C3 C2 C15 C6 -0.3(14) . . . . ?
C1 C2 C15 C6 -177.7(9) . . . . ?
C3 C2 C15 C16 -179.5(8) . . . . ?
C1 C2 C15 C16 3.2(13) . . . . ?
C12 C13 C16 C9 -1.8(14) . . . . ?
C14 C13 C16 C9 177.8(10) . . . . ?
C12 C13 C16 C15 179.1(9) . . . . ?
C14 C13 C16 C15 -1.3(14) . . . . ?
C10 C9 C16 C13 1.8(15) . . . . ?
C8 C9 C16 C13 -177.3(10) . . . . ?
C10 C9 C16 C15 -179.1(9) . . . . ?
C8 C9 C16 C15 1.8(14) . . . . ?
C6 C15 C16 C13 -179.7(9) . . . . ?
C2 C15 C16 C13 -0.6(13) . . . . ?
C6 C15 C16 C9 1.2(14) . . . . ?
C2 C15 C16 C9 -179.7(9) . . . . ?
C1 N1 C18 C17 178.8(8) . . . . ?
C1 N1 C18 C19 -4.2(12) . . . . ?
C22 C17 C18 N1 168.6(8) . . . . ?
C74 C17 C18 N1 -23.0(13) . . . . ?
C22 C17 C18 C19 -8.5(12) . . . . ?
C74 C17 C18 C19 159.9(8) . . . . ?
C14 N2 C19 C18 -0.5(13) . . . . ?
C14 N2 C19 C20 -179.5(8) . . . . ?
N1 C18 C19 N2 2.5(13) . . . . ?
C17 C18 C19 N2 179.5(8) . . . . ?
N1 C18 C19 C20 -178.4(8) . . . . ?
C17 C18 C19 C20 -1.5(13) . . . . ?
N2 C19 C20 C21 -170.2(8) . . . . ?
C18 C19 C20 C21 10.7(12) . . . . ?
N2 C19 C20 C23 20.2(13) . . . . ?
C18 C19 C20 C23 -158.9(9) . . . . ?
C19 C20 C21 C22 -10.5(12) . . . . ?
C23 C20 C21 C22 159.6(8) . . . . ?
C18 C17 C22 C21 9.1(13) . . . . ?
C74 C17 C22 C21 -160.1(8) . . . . ?
C20 C21 C22 C17 0.6(14) . . . . ?
C21 C20 C23 C24 -129.0(11) . . . . ?
C19 C20 C23 C24 40.4(14) . . . . ?
C21 C20 C23 C28 33.0(12) . . . . ?
C19 C20 C23 C28 -157.7(9) . . . . ?
C28 C23 C24 C25 -8.6(14) . . . . ?
C20 C23 C24 C25 153.7(10) . . . . ?
C23 C24 C25 C26 0.1(15) . . . . ?
C24 C25 C26 C27 9.3(14) . . . . ?
C24 C25 C26 C29 -160.4(10) . . . . ?
C25 C26 C27 C28 -10.4(15) . . . . ?
C29 C26 C27 C28 158.8(10) . . . . ?
C26 C27 C28 C23 2.1(16) . . . . ?
C24 C23 C28 C27 7.6(15) . . . . ?
C20 C23 C28 C27 -154.8(10) . . . . ?
C27 C26 C29 C34 -24.7(14) . . . . ?
C25 C26 C29 C34 144.2(10) . . . . ?
C27 C26 C29 C30 167.0(10) . . . . ?
C25 C26 C29 C30 -24.1(15) . . . . ?
C34 C29 C30 C31 -6.2(15) . . . . ?
C26 C29 C30 C31 162.0(10) . . . . ?
C29 C30 C31 C32 0.0(16) . . . . ?
C30 C31 C32 C33 6.5(16) . . . . ?
C30 C31 C32 C35 -158.7(10) . . . . ?
C31 C32 C33 C34 -6.8(15) . . . . ?
C35 C32 C33 C34 158.6(9) . . . . ?
C30 C29 C34 C33 6.0(15) . . . . ?
C26 C29 C34 C33 -163.0(9) . . . . ?
C32 C33 C34 C29 0.5(14) . . . . ?
C31 C32 C35 C36 24.6(15) . . . . ?
C33 C32 C35 C36 -140.6(11) . . . . ?
C31 C32 C35 C40 -167.5(10) . . . . ?
C33 C32 C35 C40 27.4(14) . . . . ?
C40 C35 C36 C37 -10.8(14) . . . . ?
C32 C35 C36 C37 157.6(10) . . . . ?
C35 C36 C37 C38 2.0(14) . . . . ?
C36 C37 C38 C39 8.2(14) . . . . ?
C36 C37 C38 C41 -158.8(9) . . . . ?
C37 C38 C39 C40 -9.6(15) . . . . ?
C41 C38 C39 C40 157.0(10) . . . . ?
C38 C39 C40 C35 0.9(16) . . . . ?
C36 C35 C40 C39 9.2(15) . . . . ?
C32 C35 C40 C39 -159.2(10) . . . . ?
C37 C38 C41 C42 -27.4(14) . . . . ?
C39 C38 C41 C42 166.5(10) . . . . ?
C37 C38 C41 C46 140.4(11) . . . . ?
C39 C38 C41 C46 -25.7(15) . . . . ?
C46 C41 C42 C43 -11.1(16) . . . . ?
C38 C41 C42 C43 157.1(10) . . . . ?
C41 C42 C43 C44 1.9(17) . . . . ?
C42 C43 C44 C45 7.2(16) . . . . ?
C42 C43 C44 C47 -157.7(10) . . . . ?
C43 C44 C45 C46 -6.9(15) . . . . ?
C47 C44 C45 C46 158.4(10) . . . . ?
C44 C45 C46 C41 -2.4(15) . . . . ?
C42 C41 C46 C45 11.2(15) . . . . ?
C38 C41 C46 C45 -157.2(10) . . . . ?
C43 C44 C47 C52 -167.9(9) . . . . ?
C45 C44 C47 C52 27.3(14) . . . . ?
C43 C44 C47 C48 25.0(13) . . . . ?
C45 C44 C47 C48 -139.7(10) . . . . ?
C52 C47 C48 C49 -6.8(13) . . . . ?
C44 C47 C48 C49 160.9(9) . . . . ?
C47 C48 C49 C50 -0.6(14) . . . . ?
C48 C49 C50 C51 7.4(13) . . . . ?
C48 C49 C50 C53 -160.6(9) . . . . ?
C49 C50 C51 C52 -6.7(13) . . . . ?
C53 C50 C51 C52 161.4(9) . . . . ?
C48 C47 C52 C51 7.4(13) . . . . ?
C44 C47 C52 C51 -160.0(8) . . . . ?
C50 C51 C52 C47 -0.8(14) . . . . ?
C51 C50 C53 C58 -28.2(15) . . . . ?
C49 C50 C53 C58 139.5(11) . . . . ?
C51 C50 C53 C54 168.5(9) . . . . ?
C49 C50 C53 C54 -23.8(14) . . . . ?
C58 C53 C54 C55 -7.1(15) . . . . ?
C50 C53 C54 C55 157.1(10) . . . . ?
C53 C54 C55 C56 -2.4(17) . . . . ?
C54 C55 C56 C57 12.0(16) . . . . ?
C54 C55 C56 C59 -157.4(11) . . . . ?
C55 C56 C57 C58 -12.2(15) . . . . ?
C59 C56 C57 C58 158.1(10) . . . . ?
C54 C53 C58 C57 6.8(15) . . . . ?
C50 C53 C58 C57 -157.3(10) . . . . ?
C56 C57 C58 C53 3.0(16) . . . . ?
C57 C56 C59 C60 -137.5(12) . . . . ?
C55 C56 C59 C60 31.7(16) . . . . ?
C57 C56 C59 C64 28.9(16) . . . . ?
C55 C56 C59 C64 -161.9(11) . . . . ?
C64 C59 C60 C61 -9.5(16) . . . . ?
C56 C59 C60 C61 157.9(9) . . . . ?
C59 C60 C61 C62 0.6(15) . . . . ?
C60 C61 C62 C63 7.9(15) . . . . ?
C60 C61 C62 C65 -159.7(9) . . . . ?
C61 C62 C63 C64 -7.5(16) . . . . ?
C65 C62 C63 C64 159.7(10) . . . . ?
C60 C59 C64 C63 9.7(17) . . . . ?
C56 C59 C64 C63 -156.5(11) . . . . ?
C62 C63 C64 C59 -1.4(17) . . . . ?
C61 C62 C65 C66 -28.5(15) . . . . ?
C63 C62 C65 C66 164.4(10) . . . . ?
C61 C62 C65 C70 134.7(12) . . . . ?
C63 C62 C65 C70 -32.3(14) . . . . ?
C70 C65 C66 C67 -5.3(15) . . . . ?
C62 C65 C66 C67 158.4(9) . . . . ?
C65 C66 C67 C68 -1.6(15) . . . . ?
C66 C67 C68 C69 7.9(14) . . . . ?
C66 C67 C68 C71 -162.4(9) . . . . ?
C67 C68 C69 C70 -7.0(14) . . . . ?
C71 C68 C69 C70 162.8(8) . . . . ?
C68 C69 C70 C65 -0.2(14) . . . . ?
C66 C65 C70 C69 6.3(14) . . . . ?
C62 C65 C70 C69 -158.1(9) . . . . ?
C69 C68 C71 C72 -146.4(11) . . . . ?
C67 C68 C71 C72 23.5(13) . . . . ?
C69 C68 C71 C76 22.1(13) . . . . ?
C67 C68 C71 C76 -168.1(8) . . . . ?
C76 C71 C72 C73 -8.6(14) . . . . ?
C68 C71 C72 C73 160.0(10) . . . . ?
C71 C72 C73 C74 -1.4(15) . . . . ?
C72 C73 C74 C75 10.6(14) . . . . ?
C72 C73 C74 C17 -154.7(10) . . . . ?
C22 C17 C74 C75 -31.4(12) . . . . ?
C18 C17 C74 C75 160.0(9) . . . . ?
C22 C17 C74 C73 133.7(10) . . . . ?
C18 C17 C74 C73 -34.9(13) . . . . ?
C73 C74 C75 C76 -9.6(15) . . . . ?
C17 C74 C75 C76 155.4(9) . . . . ?
C74 C75 C76 C71 -0.6(15) . . . . ?
C72 C71 C76 C75 9.6(14) . . . . ?
C68 C71 C76 C75 -159.4(9) . . . . ?
C9F C1F C2F C12F -4.2(18) . . . . ?
C5F C1F C2F C12F 141.4(11) . . . . ?
C9F C1F C2F C3F -144.7(12) . . . . ?
C5F C1F C2F C3F 0.9(13) . . . . ?
C12F C2F C3F C15F -1.8(16) . . . . ?
C1F C2F C3F C15F 139.7(11) . . . . ?
C12F C2F C3F C4F -143.0(10) . . . . ?
C1F C2F C3F C4F -1.5(13) . . . . ?
C15F C3F C4F C18F 0.7(15) . . . . ?
C2F C3F C4F C18F 142.0(10) . . . . ?
C15F C3F C4F C5F -139.7(11) . . . . ?
C2F C3F C4F C5F 1.5(13) . . . . ?
C18F C4F C5F C6F 1.9(16) . . . . ?
C3F C4F C5F C6F 141.6(11) . . . . ?
C18F C4F C5F C1F -140.8(11) . . . . ?
C3F C4F C5F C1F -1.0(13) . . . . ?
C9F C1F C5F C6F 2.1(18) . . . . ?
C2F C1F C5F C6F -143.7(11) . . . . ?
C9F C1F C5F C4F 145.9(12) . . . . ?
C2F C1F C5F C4F 0.0(13) . . . . ?
C4F C5F C6F C20F 0.1(16) . . . . ?
C1F C5F C6F C20F 137.9(12) . . . . ?
C4F C5F C6F C7F -139.3(12) . . . . ?
C1F C5F C6F C7F -1.4(18) . . . . ?
C5F C6F C7F C8F 2(2) . . . . ?
C20F C6F C7F C8F -140.8(13) . . . . ?
C5F C6F C7F C22F 142.0(12) . . . . ?
C20F C6F C7F C22F -0.4(13) . . . . ?
C22F C7F C8F C25F 1.7(16) . . . . ?
C6F C7F C8F C25F 138.2(12) . . . . ?
C22F C7F C8F C9F -138.8(12) . . . . ?
C6F C7F C8F C9F -2.3(19) . . . . ?
C2F C1F C9F C8F 138.6(12) . . . . ?
C5F C1F C9F C8F -2.8(18) . . . . ?
C2F C1F C9F C10F 2.6(18) . . . . ?
C5F C1F C9F C10F -138.7(12) . . . . ?
C7F C8F C9F C1F 2.9(19) . . . . ?
C25F C8F C9F C1F -141.2(12) . . . . ?
C7F C8F C9F C10F 143.1(12) . . . . ?
C25F C8F C9F C10F -1.0(13) . . . . ?
C1F C9F C10F C11F 0.0(19) . . . . ?
C8F C9F C10F C11F -140.3(13) . . . . ?
C1F C9F C10F C26F 141.8(12) . . . . ?
C8F C9F C10F C26F 1.5(13) . . . . ?
C26F C10F C11F C29F 0.3(16) . . . . ?
C9F C10F C11F C29F 137.5(12) . . . . ?
C26F C10F C11F C12F -138.3(12) . . . . ?
C9F C10F C11F C12F -1.1(19) . . . . ?
C1F C2F C12F C13F -136.3(12) . . . . ?
C3F C2F C12F C13F 1.0(16) . . . . ?
C1F C2F C12F C11F 3.0(17) . . . . ?
C3F C2F C12F C11F 140.3(11) . . . . ?
C10F C11F C12F C13F 142.5(12) . . . . ?
C29F C11F C12F C13F -0.4(13) . . . . ?
C10F C11F C12F C2F -0.5(18) . . . . ?
C29F C11F C12F C2F -143.3(11) . . . . ?
C2F C12F C13F C14F 0.2(18) . . . . ?
C11F C12F C13F C14F -142.2(11) . . . . ?
C2F C12F C13F C30F 144.0(11) . . . . ?
C11F C12F C13F C30F 1.6(12) . . . . ?
C12F C13F C14F C33F 137.8(12) . . . . ?
C30F C13F C14F C33F -0.1(15) . . . . ?
C12F C13F C14F C15F -0.5(18) . . . . ?
C30F C13F C14F C15F -138.4(12) . . . . ?
C2F C3F C15F C16F -138.9(11) . . . . ?
C4F C3F C15F C16F -3.1(16) . . . . ?
C2F C3F C15F C14F 1.5(17) . . . . ?
C4F C3F C15F C14F 137.4(11) . . . . ?
C13F C14F C15F C3F -0.3(18) . . . . ?
C33F C14F C15F C3F -143.1(11) . . . . ?
C13F C14F C15F C16F 144.9(12) . . . . ?
C33F C14F C15F C16F 2.1(12) . . . . ?
C3F C15F C16F C17F 3.8(18) . . . . ?
C14F C15F C16F C17F -141.8(12) . . . . ?
C3F C15F C16F C34F 142.1(11) . . . . ?
C14F C15F C16F C34F -3.4(13) . . . . ?
C15F C16F C17F C18F -2.0(18) . . . . ?
C34F C16F C17F C18F -138.4(12) . . . . ?
C15F C16F C17F C37F 134.5(14) . . . . ?
C34F C16F C17F C37F -1.9(16) . . . . ?
C5F C4F C18F C19F -3.4(16) . . . . ?
C3F C4F C18F C19F -140.3(11) . . . . ?
C5F C4F C18F C17F 137.9(11) . . . . ?
C3F C4F C18F C17F 1.0(15) . . . . ?
C16F C17F C18F C4F -0.3(17) . . . . ?
C37F C17F C18F C4F -143.5(11) . . . . ?
C16F C17F C18F C19F 143.7(11) . . . . ?
C37F C17F C18F C19F 0.5(13) . . . . ?
C4F C18F C19F C20F 3.1(18) . . . . ?
C17F C18F C19F C20F -141.7(13) . . . . ?
C4F C18F C19F C38F 145.3(11) . . . . ?
C17F C18F C19F C38F 0.5(12) . . . . ?
C38F C19F C20F C21F -1.8(16) . . . . ?
C18F C19F C20F C21F 136.0(13) . . . . ?
C38F C19F C20F C6F -139.0(12) . . . . ?
C18F C19F C20F C6F -1.2(18) . . . . ?
C5F C6F C20F C19F -0.4(17) . . . . ?
C7F C6F C20F C19F 142.6(11) . . . . ?
C5F C6F C20F C21F -143.8(11) . . . . ?
C7F C6F C20F C21F -0.7(13) . . . . ?
C19F C20F C21F C40F 1.9(18) . . . . ?
C6F C20F C21F C40F 144.6(12) . . . . ?
C19F C20F C21F C22F -141.1(11) . . . . ?
C6F C20F C21F C22F 1.6(14) . . . . ?
C8F C7F C22F C23F -1.6(18) . . . . ?
C6F C7F C22F C23F -142.7(11) . . . . ?
C8F C7F C22F C21F 142.4(11) . . . . ?
C6F C7F C22F C21F 1.4(13) . . . . ?
C40F C21F C22F C23F -0.8(17) . . . . ?
C20F C21F C22F C23F 142.1(12) . . . . ?
C40F C21F C22F C7F -144.8(12) . . . . ?
C20F C21F C22F C7F -1.9(14) . . . . ?
C7F C22F C23F C24F 0.6(18) . . . . ?
C21F C22F C23F C24F -137.7(13) . . . . ?
C7F C22F C23F C42F 139.0(12) . . . . ?
C21F C22F C23F C42F 0.8(16) . . . . ?
C22F C23F C24F C25F 0.3(18) . . . . ?
C42F C23F C24F C25F -142.1(11) . . . . ?
C22F C23F C24F C44F 142.0(12) . . . . ?
C42F C23F C24F C44F -0.4(12) . . . . ?
C23F C24F C25F C8F -0.2(16) . . . . ?
C44F C24F C25F C8F -137.3(11) . . . . ?
C23F C24F C25F C26F 138.0(11) . . . . ?
C44F C24F C25F C26F 0.9(16) . . . . ?
C7F C8F C25F C24F -0.8(16) . . . . ?
C9F C8F C25F C24F 143.6(11) . . . . ?
C7F C8F C25F C26F -144.3(11) . . . . ?
C9F C8F C25F C26F 0.2(13) . . . . ?
C11F C10F C26F C27F -0.5(16) . . . . ?
C9F C10F C26F C27F -143.5(11) . . . . ?
C11F C10F C26F C25F 141.7(11) . . . . ?
C9F C10F C26F C25F -1.4(13) . . . . ?
C24F C25F C26F C27F 0.3(15) . . . . ?
C8F C25F C26F C27F 143.6(11) . . . . ?
C24F C25F C26F C10F -142.5(11) . . . . ?
C8F C25F C26F C10F 0.8(13) . . . . ?
C10F C26F C27F C28F 0.3(17) . . . . ?
C25F C26F C27F C28F -138.4(11) . . . . ?
C10F C26F C27F C45F 138.0(11) . . . . ?
C25F C26F C27F C45F -0.8(15) . . . . ?
C26F C27F C28F C29F 0.1(18) . . . . ?
C45F C27F C28F C29F -141.3(12) . . . . ?
C26F C27F C28F C47F 141.9(12) . . . . ?
C45F C27F C28F C47F 0.5(12) . . . . ?
C27F C28F C29F C30F 137.3(12) . . . . ?
C47F C28F C29F C30F -0.6(16) . . . . ?
C27F C28F C29F C11F -0.3(17) . . . . ?
C47F C28F C29F C11F -138.3(11) . . . . ?
C10F C11F C29F C28F 0.1(16) . . . . ?
C12F C11F C29F C28F 142.6(11) . . . . ?
C10F C11F C29F C30F -143.7(11) . . . . ?
C12F C11F C29F C30F -1.2(12) . . . . ?
C28F C29F C30F C31F 1.0(18) . . . . ?
C11F C29F C30F C31F 143.9(12) . . . . ?
C28F C29F C30F C13F -140.6(12) . . . . ?
C11F C29F C30F C13F 2.2(13) . . . . ?
C14F C13F C30F C31F -0.9(17) . . . . ?
C12F C13F C30F C31F -145.1(12) . . . . ?
C14F C13F C30F C29F 141.7(11) . . . . ?
C12F C13F C30F C29F -2.4(13) . . . . ?
C29F C30F C31F C48F -0.7(18) . . . . ?
C13F C30F C31F C48F 138.7(11) . . . . ?
C29F C30F C31F C32F -138.6(12) . . . . ?
C13F C30F C31F C32F 0.8(18) . . . . ?
C30F C31F C32F C33F 0.4(17) . . . . ?
C48F C31F C32F C33F -142.6(11) . . . . ?
C30F C31F C32F C50F 142.8(13) . . . . ?
C48F C31F C32F C50F -0.2(12) . . . . ?
C50F C32F C33F C34F -0.8(17) . . . . ?
C31F C32F C33F C34F 136.9(12) . . . . ?
C50F C32F C33F C14F -139.1(11) . . . . ?
C31F C32F C33F C14F -1.4(15) . . . . ?
C13F C14F C33F C32F 1.2(15) . . . . ?
C15F C14F C33F C32F 142.8(10) . . . . ?
C13F C14F C33F C34F -141.5(11) . . . . ?
C15F C14F C33F C34F 0.1(13) . . . . ?
C32F C33F C34F C35F 0.1(18) . . . . ?
C14F C33F C34F C35F 141.7(12) . . . . ?
C32F C33F C34F C16F -143.7(11) . . . . ?
C14F C33F C34F C16F -2.1(12) . . . . ?
C17F C16F C34F C35F 1.1(15) . . . . ?
C15F C16F C34F C35F -139.9(11) . . . . ?
C17F C16F C34F C33F 144.5(11) . . . . ?
C15F C16F C34F C33F 3.5(13) . . . . ?
C33F C34F C35F C51F 0.5(16) . . . . ?
C16F C34F C35F C51F 137.9(11) . . . . ?
C33F C34F C35F C36F -138.2(12) . . . . ?
C16F C34F C35F C36F -0.7(15) . . . . ?
C34F C35F C36F C37F 1.3(16) . . . . ?
C51F C35F C36F C37F -140.6(12) . . . . ?
C34F C35F C36F C53F 141.4(12) . . . . ?
C51F C35F C36F C53F -0.4(14) . . . . ?
C35F C36F C37F C38F 138.8(12) . . . . ?
C53F C36F C37F C38F 3.0(17) . . . . ?
C35F C36F C37F C17F -2.1(17) . . . . ?
C53F C36F C37F C17F -137.8(12) . . . . ?
C16F C17F C37F C36F 2.6(17) . . . . ?
C18F C17F C37F C36F 144.3(11) . . . . ?
C16F C17F C37F C38F -143.0(11) . . . . ?
C18F C17F C37F C38F -1.3(13) . . . . ?
C20F C19F C38F C39F 1.4(16) . . . . ?
C18F C19F C38F C39F -141.7(10) . . . . ?
C20F C19F C38F C37F 141.8(10) . . . . ?
C18F C19F C38F C37F -1.3(12) . . . . ?
C36F C37F C38F C39F -2.1(17) . . . . ?
C17F C37F C38F C39F 142.8(12) . . . . ?
C36F C37F C38F C19F -143.3(12) . . . . ?
C17F C37F C38F C19F 1.6(13) . . . . ?
C19F C38F C39F C54F 138.8(11) . . . . ?
C37F C38F C39F C54F 1.8(17) . . . . ?
C19F C38F C39F C40F -1.2(16) . . . . ?
C37F C38F C39F C40F -138.2(11) . . . . ?
C20F C21F C40F C39F -1.7(18) . . . . ?
C22F C21F C40F C39F 138.4(11) . . . . ?
C20F C21F C40F C41F -139.5(11) . . . . ?
C22F C21F C40F C41F 0.6(17) . . . . ?
C38F C39F C40F C21F 1.4(17) . . . . ?
C54F C39F C40F C21F -143.7(12) . . . . ?
C38F C39F C40F C41F 144.8(11) . . . . ?
C54F C39F C40F C41F -0.4(13) . . . . ?
C21F C40F C41F C42F -0.3(16) . . . . ?
C39F C40F C41F C42F -143.9(11) . . . . ?
C21F C40F C41F C55F 142.7(12) . . . . ?
C39F C40F C41F C55F -0.9(13) . . . . ?
C55F C41F C42F C43F -1.0(19) . . . . ?
C40F C41F C42F C43F 137.1(12) . . . . ?
C55F C41F C42F C23F -137.7(12) . . . . ?
C40F C41F C42F C23F 0.3(15) . . . . ?
C22F C23F C42F C41F -0.5(16) . . . . ?
C24F C23F C42F C41F 142.4(11) . . . . ?
C22F C23F C42F C43F -142.3(10) . . . . ?
C24F C23F C42F C43F 0.6(12) . . . . ?
C41F C42F C43F C57F 2.1(18) . . . . ?
C23F C42F C43F C57F 144.0(11) . . . . ?
C41F C42F C43F C44F -142.5(12) . . . . ?
C23F C42F C43F C44F -0.6(12) . . . . ?
C25F C24F C44F C45F -1.6(17) . . . . ?
C23F C24F C44F C45F -143.0(11) . . . . ?
C25F C24F C44F C43F 141.4(11) . . . . ?
C23F C24F C44F C43F 0.1(13) . . . . ?
C57F C43F C44F C45F -1.5(18) . . . . ?
C42F C43F C44F C45F 143.2(12) . . . . ?
C57F C43F C44F C24F -144.3(11) . . . . ?
C42F C43F C44F C24F 0.3(13) . . . . ?
C24F C44F C45F C46F 138.6(13) . . . . ?
C43F C44F C45F C46F 0.0(19) . . . . ?
C24F C44F C45F C27F 1.1(17) . . . . ?
C43F C44F C45F C27F -137.5(13) . . . . ?
C26F C27F C45F C44F 0.1(16) . . . . ?
C28F C27F C45F C44F 141.8(11) . . . . ?
C26F C27F C45F C46F -143.0(11) . . . . ?
C28F C27F C45F C46F -1.3(12) . . . . ?
C44F C45F C46F C58F 1.1(18) . . . . ?
C27F C45F C46F C58F 144.5(11) . . . . ?
C44F C45F C46F C47F -141.8(12) . . . . ?
C27F C45F C46F C47F 1.6(12) . . . . ?
C58F C46F C47F C48F -1.9(17) . . . . ?
C45F C46F C47F C48F 141.2(12) . . . . ?
C58F C46F C47F C28F -144.4(11) . . . . ?
C45F C46F C47F C28F -1.3(12) . . . . ?
C29F C28F C47F C48F -0.1(15) . . . . ?
C27F C28F C47F C48F -142.7(10) . . . . ?
C29F C28F C47F C46F 143.1(10) . . . . ?
C27F C28F C47F C46F 0.5(12) . . . . ?
C46F C47F C48F C49F 1.5(17) . . . . ?
C28F C47F C48F C49F 139.7(11) . . . . ?
C46F C47F C48F C31F -137.7(12) . . . . ?
C28F C47F C48F C31F 0.5(15) . . . . ?
C30F C31F C48F C47F -0.1(16) . . . . ?
C32F C31F C48F C47F 143.4(10) . . . . ?
C30F C31F C48F C49F -143.3(12) . . . . ?
C32F C31F C48F C49F 0.2(13) . . . . ?
C47F C48F C49F C59F -1.9(17) . . . . ?
C31F C48F C49F C59F 141.1(11) . . . . ?
C47F C48F C49F C50F -143.1(11) . . . . ?
C31F C48F C49F C50F -0.1(13) . . . . ?
C59F C49F C50F C51F -1.6(19) . . . . ?
C48F C49F C50F C51F 140.6(12) . . . . ?
C59F C49F C50F C32F -142.3(12) . . . . ?
C48F C49F C50F C32F 0.0(13) . . . . ?
C33F C32F C50F C51F 1.0(16) . . . . ?
C31F C32F C50F C51F -141.7(10) . . . . ?
C33F C32F C50F C49F 142.9(11) . . . . ?
C31F C32F C50F C49F 0.2(12) . . . . ?
C49F C50F C51F C35F -137.5(12) . . . . ?
C32F C50F C51F C35F -0.4(16) . . . . ?
C49F C50F C51F C52F -0.1(18) . . . . ?
C32F C50F C51F C52F 136.9(12) . . . . ?
C34F C35F C51F C50F -0.3(16) . . . . ?
C36F C35F C51F C50F 141.9(12) . . . . ?
C34F C35F C51F C52F -142.8(11) . . . . ?
C36F C35F C51F C52F -0.6(14) . . . . ?
C50F C51F C52F C60F 2.1(19) . . . . ?
C35F C51F C52F C60F 145.2(13) . . . . ?
C50F C51F C52F C53F -141.7(12) . . . . ?
C35F C51F C52F C53F 1.4(13) . . . . ?
C60F C52F C53F C54F 0.4(19) . . . . ?
C51F C52F C53F C54F 144.9(13) . . . . ?
C60F C52F C53F C36F -146.1(13) . . . . ?
C51F C52F C53F C36F -1.6(14) . . . . ?
C37F C36F C53F C54F -4.0(17) . . . . ?
C35F C36F C53F C54F -145.0(11) . . . . ?
C37F C36F C53F C52F 142.2(12) . . . . ?
C35F C36F C53F C52F 1.2(14) . . . . ?
C52F C53F C54F C55F -3.5(19) . . . . ?
C36F C53F C54F C55F 137.8(13) . . . . ?
C52F C53F C54F C39F -137.6(12) . . . . ?
C36F C53F C54F C39F 3.7(16) . . . . ?
C38F C39F C54F C53F -2.7(16) . . . . ?
C40F C39F C54F C53F 140.7(11) . . . . ?
C38F C39F C54F C55F -141.9(11) . . . . ?
C40F C39F C54F C55F 1.5(13) . . . . ?
C42F C41F C55F C56F 0.4(18) . . . . ?
C40F C41F C55F C56F -141.5(11) . . . . ?
C42F C41F C55F C54F 143.8(11) . . . . ?
C40F C41F C55F C54F 1.9(13) . . . . ?
C53F C54F C55F C56F 3.5(18) . . . . ?
C39F C54F C55F C56F 141.1(12) . . . . ?
C53F C54F C55F C41F -139.7(13) . . . . ?
C39F C54F C55F C41F -2.1(13) . . . . ?
C41F C55F C56F C57F -0.9(17) . . . . ?
C54F C55F C56F C57F -140.7(12) . . . . ?
C41F C55F C56F C60F 139.2(12) . . . . ?
C54F C55F C56F C60F -0.7(17) . . . . ?
C42F C43F C57F C56F -2.6(17) . . . . ?
C44F C43F C57F C56F 137.8(12) . . . . ?
C42F C43F C57F C58F -138.5(11) . . . . ?
C44F C43F C57F C58F 1.9(16) . . . . ?
C55F C56F C57F C43F 2.0(16) . . . . ?
C60F C56F C57F C43F -141.2(11) . . . . ?
C55F C56F C57F C58F 142.6(11) . . . . ?
C60F C56F C57F C58F -0.7(14) . . . . ?
C47F C46F C58F C57F 138.8(11) . . . . ?
C45F C46F C58F C57F -0.6(16) . . . . ?
C47F C46F C58F C59F 2.5(16) . . . . ?
C45F C46F C58F C59F -137.0(11) . . . . ?
C43F C57F C58F C46F -0.8(16) . . . . ?
C56F C57F C58F C46F -140.6(11) . . . . ?
C43F C57F C58F C59F 139.7(11) . . . . ?
C56F C57F C58F C59F 0.0(13) . . . . ?
C48F C49F C59F C58F 2.6(15) . . . . ?
C50F C49F C59F C58F 140.3(12) . . . . ?
C48F C49F C59F C60F -136.3(12) . . . . ?
C50F C49F C59F C60F 1.4(18) . . . . ?
C46F C58F C59F C49F -2.9(15) . . . . ?
C57F C58F C59F C49F -143.3(11) . . . . ?
C46F C58F C59F C60F 141.1(11) . . . . ?
C57F C58F C59F C60F 0.7(13) . . . . ?
C51F C52F C60F C56F -138.4(13) . . . . ?
C53F C52F C60F C56F 2.5(18) . . . . ?
C51F C52F C60F C59F -2.3(19) . . . . ?
C53F C52F C60F C59F 138.5(12) . . . . ?
C55F C56F C60F C52F -2.4(18) . . . . ?
C57F C56F C60F C52F 141.9(12) . . . . ?
C55F C56F C60F C59F -143.2(11) . . . . ?
C57F C56F C60F C59F 1.0(13) . . . . ?
C49F C59F C60F C52F 0.5(19) . . . . ?
C58F C59F C60F C52F -142.8(12) . . . . ?
C49F C59F C60F C56F 142.4(12) . . . . ?
C58F C59F C60F C56F -1.0(13) . . . . ?
C1H C2H C3H C4H -136(6) . . . . ?
C2H C3H C4H C5H -114(6) . . . . ?
C3H C4H C5H C6H 136(6) . . . . ?
C11H C12H C13H C14H 132(5) . . . . ?
C12H C13H C14H C15H 29(8) . . . . ?
C13H C14H C15H C16H 168(5) . . . . ?
C1I C2I C3I C4I -169(5) . . . . ?
C2I C3I C4I C5I -175(7) . . . . ?
C3I C4I C5I C6I 179(5) . . . . ?
C11I C12I C13I C14I 175(6) . . . . ?
C12I C13I C14I C15I 178(5) . . . . ?
C13I C14I C15I C16I 161(8) . . . . ?
C1J C2J C3J C4J -179(7) . . . . ?
C2J C3J C4J C5J -173(7) . . . . ?
C3J C4J C5J C6J 33(12) . . . . ?
C11J C12J C13J C14J 99(6) . . . . ?
C12J C13J C14J C15J -173(3) . . . . ?
C13J C14J C15J C16J -175(4) . . . . ?
