#------------------------------------------------------------------------------
#$Date: 2020-02-22 01:43:33 +0200 (Sat, 22 Feb 2020) $
#$Revision: 248382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134232.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_4134232
loop_
_publ_author_name
'Urieta-Mora, Javier'
'Krug, Marcel'
'Alex, Wiebke'
'Perles, Josefina'
'Fernandez, Israel'
'Molina-Ontoria, Agustín'
'Guldi, Dirk M.'
'Martín, Nazario'
_publ_section_title
;
 Homo and Hetero Molecular 3D Nanographenes Employing a Cyclooctatetraene
 Scaffold.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10203
_journal_year                    2019
_chemical_formula_sum            'C108.88 H67.5 Cl0.5 O0.75'
_chemical_formula_weight         1405.35
_chemical_name_common            JU833_150K
_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
_cell_angle_alpha                93.006(5)
_cell_angle_beta                 96.297(5)
_cell_angle_gamma                104.808(5)
_cell_formula_units_Z            4
_cell_length_a                   20.3136(16)
_cell_length_b                   23.489(2)
_cell_length_c                   27.759(3)
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      22.2100
_cell_measurement_theta_min      2.3075
_cell_volume                     12683(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1657
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            457936
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2941
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.171
_refine_diff_density_max         2.320
_refine_diff_density_min         -1.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.760
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1911
_refine_ls_number_reflns         46468
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.761
_refine_ls_R_factor_all          0.4110
_refine_ls_R_factor_gt           0.2896
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.3000P)²+19.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6505
_refine_ls_wR_factor_ref         0.7188
_reflns_number_gt                21388
_reflns_number_total             46468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10203_si_002.cif
_cod_data_source_block           6_02518AgustinMolina_vial2
_cod_original_cell_volume        12683.2(19)
_cod_original_formula_sum        'C108.88 H67.50 Cl0.50 O0.75'
_cod_database_code               4134232
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5516(5) 0.3732(4) 0.2243(3) 0.032(2) Uani d . . . 1 . .
C C2 0.5346(5) 0.3093(5) 0.2162(4) 0.037(2) Uani d . . . 1 . .
C C3 0.4694(5) 0.2808(5) 0.1992(4) 0.042(3) Uani d . . . 1 . .
H H3 0.459 0.2401 0.1919 0.05 Uiso calc U . R 1 . .
C C4 0.4157(5) 0.3088(5) 0.1918(4) 0.047(3) Uani d . . . 1 . .
C C5 0.4314(5) 0.3705(5) 0.2032(4) 0.038(2) Uani d . . . 1 . .
C C6 0.4996(5) 0.4004(5) 0.2198(4) 0.042(3) Uani d . . . 1 . .
H H6 0.5101 0.4409 0.2282 0.051 Uiso calc U . R 1 . .
C C7 0.3455(6) 0.2745(6) 0.1743(5) 0.064(4) Uani d . . . 1 . .
C C8 0.3319(8) 0.2184(8) 0.1527(8) 0.119(8) Uani d . . . 1 . .
H H8 0.368 0.202 0.1481 0.143 Uiso calc U . R 1 . .
C C9 0.2644(9) 0.1851(8) 0.1375(11) 0.151(11) Uani d . . D 1 . .
C C10 0.2115(7) 0.2102(8) 0.1500(10) 0.147(11) Uani d . . . 1 . .
H H10 0.1665 0.1868 0.1447 0.176 Uiso calc U . R 1 . .
C C11 0.2233(6) 0.2681(6) 0.1700(6) 0.076(4) Uani d . . . 1 . .
C C12 0.2936(5) 0.3014(5) 0.1823(5) 0.053(3) Uani d . . . 1 . .
C C13 0.3761(5) 0.3993(5) 0.2025(4) 0.042(3) Uani d . . . 1 . .
C C14 0.3075(5) 0.3622(5) 0.1991(4) 0.043(3) Uani d . . . 1 . .
C C15 0.2544(5) 0.3847(5) 0.2125(4) 0.045(3) Uani d . . . 1 . .
C C16 0.2686(5) 0.4438(4) 0.2328(4) 0.034(2) Uani d . . . 1 . .
C C17 0.3346(5) 0.4831(4) 0.2320(4) 0.035(2) Uani d . . . 1 . .
C C18 0.3865(5) 0.4623(5) 0.2105(4) 0.041(3) Uani d . . . 1 . .
C C19 0.4803(4) 0.4954(3) 0.1603(3) 0.056(3) Uani d . . G 1 . .
H H19 0.4712 0.4565 0.1473 0.068 Uiso calc U . R 1 . .
C C20 0.4433(3) 0.5099(3) 0.1961(3) 0.041(3) Uani d . . G 1 . .
C C21 0.4568(3) 0.5682(3) 0.2155(2) 0.043(3) Uani d . . G 1 . .
C C22 0.5074(4) 0.6118(3) 0.1990(3) 0.051(3) Uani d . . G 1 . .
H H22 0.5165 0.6508 0.212 0.061 Uiso calc U . R 1 . .
C C23 0.5445(3) 0.5973(3) 0.1632(3) 0.064(4) Uani d . . DG 1 . .
C C24 0.5309(4) 0.5391(4) 0.1438(2) 0.056(3) Uani d . . G 1 . .
H H24 0.5557 0.5294 0.1198 0.068 Uiso calc U . R 1 . .
C C25 0.1680(6) 0.2941(6) 0.1793(5) 0.058(3) Uani d . . . 1 . .
C C26 0.0988(6) 0.2663(6) 0.1637(5) 0.069(4) Uani d . . . 1 . .
H H26 0.0877 0.2286 0.1476 0.083 Uiso calc U . R 1 . .
C C27 0.0468(6) 0.2917(7) 0.1708(5) 0.069(4) Uani d . . D 1 . .
C C28 0.0626(6) 0.3422(6) 0.2005(5) 0.067(4) Uani d . . . 1 . .
H H28 0.0269 0.3576 0.2084 0.08 Uiso calc U . R 1 . .
C C29 0.1306(5) 0.3732(5) 0.2201(5) 0.050(3) Uani d . . . 1 . .
C C30 0.1839(5) 0.3501(5) 0.2033(4) 0.048(3) Uani d . . . 1 . .
C C31 0.2163(5) 0.4651(4) 0.2542(4) 0.034(2) Uani d . . . 1 . .
C C32 0.1493(5) 0.4276(5) 0.2501(4) 0.047(3) Uani d . . . 1 . .
C C33 0.1029(6) 0.4424(5) 0.2790(4) 0.049(3) Uani d . . . 1 . .
H H33 0.0599 0.4164 0.279 0.058 Uiso calc U . R 1 . .
C C34 0.1207(5) 0.4960(6) 0.3082(4) 0.053(3) Uani d . . D 1 . .
C C35 0.1855(5) 0.5340(5) 0.3084(4) 0.045(3) Uani d . . . 1 . .
H H35 0.1973 0.5699 0.3273 0.054 Uiso calc U . R 1 . .
C C36 0.2333(5) 0.5197(4) 0.2808(4) 0.035(2) Uani d . . . 1 . .
C C37 0.3485(5) 0.5423(4) 0.2528(4) 0.034(2) Uani d . . . 1 . .
C C38 0.3018(5) 0.5609(5) 0.2798(4) 0.035(2) Uani d . . . 1 . .
C C39 0.3207(5) 0.6168(5) 0.3043(4) 0.045(3) Uani d . . . 1 . .
H H39 0.2891 0.6287 0.3215 0.054 Uiso calc U . R 1 . .
C C40 0.3852(5) 0.6557(4) 0.3040(4) 0.041(3) Uani d . . D 1 . .
C C41 0.4286(5) 0.6374(5) 0.2755(4) 0.043(3) Uani d . . . 1 . .
H H41 0.4709 0.6636 0.2737 0.051 Uiso calc U . R 1 . .
C C42 0.4137(5) 0.5838(5) 0.2500(4) 0.040(3) Uani d . . . 1 . .
C C43 0.2498(11) 0.1264(8) 0.1054(8) 0.058(6) Uiso d . P D 0.5 . .
C C44 0.288(2) 0.0888(19) 0.1347(16) 0.057(13) Uiso d . P D 0.25 . .
C C45 0.1731(12) 0.0949(15) 0.0933(13) 0.030(8) Uiso d . P D 0.25 . .
C C47 -0.0273(6) 0.2663(7) 0.1465(6) 0.103(7) Uani d . . D 1 . .
C C48 -0.0746(14) 0.2521(12) 0.1862(8) 0.071(8) Uiso d . P D 0.5 . .
H H48A -0.0749 0.2881 0.2041 0.106 Uiso calc U P R 0.5 . .
H H48B -0.0581 0.2269 0.2079 0.106 Uiso calc U P R 0.5 . .
H H48C -0.1203 0.2325 0.1715 0.106 Uiso calc U P R 0.5 . .
C C49 -0.0470(17) 0.3116(11) 0.1131(10) 0.088(9) Uiso d . P D 0.5 . .
H H49A -0.0061 0.3401 0.1071 0.132 Uiso calc U P R 0.5 . .
H H49B -0.0759 0.3314 0.1287 0.132 Uiso calc U P R 0.5 . .
H H49C -0.0712 0.2914 0.0828 0.132 Uiso calc U P R 0.5 . .
C C50 -0.0357(11) 0.2092(7) 0.1129(7) 0.040(5) Uiso d . P D 0.5 . .
H H50A -0.0235 0.1795 0.1318 0.06 Uiso calc U P R 0.5 . .
H H50B -0.0064 0.2177 0.0879 0.06 Uiso calc U P R 0.5 . .
H H50C -0.0826 0.195 0.0983 0.06 Uiso calc U P R 0.5 . .
C C51 0.0697(5) 0.5069(5) 0.3421(4) 0.056(3) Uani d . . D 1 . .
C C52 0.0605(10) 0.4579(7) 0.3786(6) 0.035(5) Uiso d . P D 0.5 . .
H H52A 0.0338 0.421 0.3619 0.052 Uiso calc U P R 0.5 . .
H H52B 0.0374 0.4686 0.4046 0.052 Uiso calc U P R 0.5 . .
H H52C 0.1048 0.454 0.3916 0.052 Uiso calc U P R 0.5 . .
C C53 -0.0014(8) 0.5009(8) 0.3143(6) 0.034(4) Uiso d . P D 0.5 . .
H H53A 0.0008 0.5324 0.2933 0.051 Uiso calc U P R 0.5 . .
H H53B -0.0333 0.503 0.337 0.051 Uiso calc U P R 0.5 . .
H H53C -0.0165 0.4636 0.2952 0.051 Uiso calc U P R 0.5 . .
C C54 0.0950(9) 0.5676(6) 0.3717(6) 0.027(4) Uiso d . P D 0.5 . .
H H54A 0.1392 0.5709 0.3895 0.041 Uiso calc U P R 0.5 . .
H H54B 0.063 0.5712 0.394 0.041 Uiso calc U P R 0.5 . .
H H54C 0.0984 0.5984 0.35 0.041 Uiso calc U P R 0.5 . .
C C55 0.4058(5) 0.7162(4) 0.3329(4) 0.055(3) Uani d . . D 1 . .
C C56 0.3728(11) 0.7111(10) 0.3816(6) 0.048(5) Uiso d . P D 0.5 . .
H H56A 0.325 0.6908 0.3747 0.071 Uiso calc U P R 0.5 . .
H H56B 0.3777 0.75 0.3966 0.071 Uiso calc U P R 0.5 . .
H H56C 0.3956 0.6895 0.4032 0.071 Uiso calc U P R 0.5 . .
C C57 0.3716(11) 0.7579(9) 0.3031(7) 0.048(6) Uiso d . P D 0.5 . .
H H57A 0.3858 0.7592 0.2712 0.072 Uiso calc U P R 0.5 . .
H H57B 0.3855 0.797 0.3193 0.072 Uiso calc U P R 0.5 . .
H H57C 0.3226 0.7434 0.3003 0.072 Uiso calc U P R 0.5 . .
C C58 0.4828(8) 0.7449(11) 0.3434(9) 0.063(7) Uiso d . P D 0.5 . .
H H58A 0.5057 0.7166 0.3555 0.095 Uiso calc U P R 0.5 . .
H H58B 0.4912 0.7779 0.3673 0.095 Uiso calc U P R 0.5 . .
H H58C 0.5 0.7585 0.314 0.095 Uiso calc U P R 0.5 . .
C C59 0.6015(7) 0.6477(6) 0.1465(5) 0.021(4) Uiso d . P D 0.5 . .
C C60 0.6728(9) 0.6420(10) 0.1689(8) 0.048(6) Uiso d . P D 0.5 . .
H H60A 0.6749 0.6018 0.1637 0.073 Uiso calc U P R 0.5 . .
H H60B 0.6795 0.6533 0.2032 0.073 Uiso calc U P R 0.5 . .
H H60C 0.7082 0.6674 0.1537 0.073 Uiso calc U P R 0.5 . .
C C62 0.6018(14) 0.7113(9) 0.1663(9) 0.072(8) Uiso d . P D 0.5 . .
H H62A 0.6412 0.7393 0.1576 0.109 Uiso calc U P R 0.5 . .
H H62B 0.6036 0.7131 0.201 0.109 Uiso calc U P R 0.5 . .
H H62C 0.5608 0.7206 0.1523 0.109 Uiso calc U P R 0.5 . .
C C61 0.5967(13) 0.6436(11) 0.0907(6) 0.061(7) Uiso d . P D 0.5 . .
H H61A 0.6254 0.6198 0.0803 0.092 Uiso calc U P R 0.5 . .
H H61B 0.6116 0.6825 0.08 0.092 Uiso calc U P R 0.5 . .
H H61C 0.55 0.6259 0.0769 0.092 Uiso calc U P R 0.5 . .
C C63 0.5908(5) 0.2805(5) 0.2268(3) 0.036(2) Uani d . . . 1 . .
C C64 0.6126(5) 0.2714(4) 0.2751(3) 0.030(2) Uani d . . . 1 . .
C C65 0.6650(5) 0.2423(4) 0.2848(3) 0.026(2) Uani d . . . 1 . .
C C66 0.6892(5) 0.2185(4) 0.2452(3) 0.027(2) Uani d . . . 1 . .
C C67 0.6695(5) 0.2305(5) 0.1967(3) 0.038(3) Uani d . . . 1 . .
C C68 0.6204(5) 0.2613(5) 0.1891(4) 0.039(2) Uani d . . . 1 . .
H H68 0.6069 0.2692 0.1576 0.047 Uiso calc U . R 1 . .
C C69 0.6937(5) 0.2342(4) 0.3337(3) 0.028(2) Uani d . . . 1 . .
C C70 0.6857(5) 0.2677(5) 0.3754(4) 0.036(2) Uani d . . . 1 . .
H H70 0.661 0.2958 0.3713 0.044 Uiso calc U . R 1 . .
C C71 0.7120(5) 0.2611(5) 0.4212(3) 0.038(2) Uani d . . D 1 . .
C C72 0.7447(5) 0.2159(5) 0.4290(3) 0.037(2) Uani d . . . 1 . .
H H72 0.7583 0.2079 0.4605 0.045 Uiso calc U . R 1 . .
C C73 0.7567(5) 0.1827(4) 0.3886(3) 0.032(2) Uani d . . . 1 . .
C C74 0.7351(5) 0.1935(4) 0.3410(3) 0.027(2) Uani d . . . 1 . .
C C75 0.7351(4) 0.1793(4) 0.2520(3) 0.0226(19) Uani d . . . 1 . .
C C76 0.7546(4) 0.1664(4) 0.2997(3) 0.0173(17) Uani d . . . 1 . .
C C77 0.7983(4) 0.1275(4) 0.3065(3) 0.0212(19) Uani d . . . 1 . .
C C78 0.8202(4) 0.1027(4) 0.2663(3) 0.0235(19) Uani d . . . 1 . .
C C79 0.7999(5) 0.1157(4) 0.2189(3) 0.025(2) Uani d . . . 1 . .
C C80 0.7578(4) 0.1543(4) 0.2117(3) 0.025(2) Uani d . . . 1 . .
C C81 0.6997(6) 0.2108(5) 0.1563(4) 0.043(3) Uani d . . . 1 . .
C C82 0.7404(5) 0.1707(4) 0.1634(3) 0.033(2) Uani d . . . 1 . .
C C83 0.7663(6) 0.1490(5) 0.1232(4) 0.044(3) Uani d . . . 1 . .
C C84 0.7560(7) 0.1703(7) 0.0788(5) 0.070(4) Uani d . . . 1 . .
H H84 0.7719 0.1544 0.0523 0.084 Uiso calc U . R 1 . .
C C85 0.7236(11) 0.2136(9) 0.0718(6) 0.113(7) Uani d . . D 1 . .
C C86 0.6919(7) 0.2325(7) 0.1115(5) 0.074(4) Uani d . . . 1 . .
H H86 0.666 0.2596 0.1068 0.089 Uiso calc U . R 1 . .
C C87 0.7949(5) 0.1391(4) 0.3952(3) 0.030(2) Uani d . . . 1 . .
C C88 0.8109(6) 0.1212(5) 0.4417(4) 0.047(3) Uani d . . . 1 . .
H H88 0.7949 0.1364 0.4683 0.057 Uiso calc U . R 1 . .
C C89 0.8508(7) 0.0807(6) 0.4485(4) 0.056(3) Uani d . . D 1 . .
C C90 0.8741(6) 0.0579(5) 0.4091(4) 0.045(3) Uani d . . . 1 . .
H H90 0.8999 0.0307 0.4139 0.054 Uiso calc U . R 1 . .
C C91 0.8603(5) 0.0744(4) 0.3613(4) 0.036(2) Uani d . . . 1 . .
C C92 0.8176(4) 0.1143(4) 0.3550(3) 0.0239(19) Uani d . . . 1 . .
C C93 0.8633(5) 0.0630(4) 0.2740(3) 0.033(2) Uani d . . . 1 . .
C C94 0.8833(5) 0.0505(4) 0.3210(4) 0.034(2) Uani d . . . 1 . .
C C95 0.9261(6) 0.0114(6) 0.3267(4) 0.057(3) Uani d . . . 1 . .
H H95 0.94 0.0028 0.3579 0.068 Uiso calc U . R 1 . .
C C96 0.9480(7) -0.0144(6) 0.2878(5) 0.064(4) Uani d . . D 1 . .
C C97 0.9279(7) -0.0003(6) 0.2421(4) 0.063(4) Uani d . . . 1 . .
H H97 0.9427 -0.017 0.2156 0.076 Uiso calc U . R 1 . .
C C98 0.8864(6) 0.0379(5) 0.2337(4) 0.043(3) Uani d . . . 1 . .
C C99 0.8237(5) 0.0918(5) 0.1779(4) 0.039(2) Uani d . . . 1 . .
C C100 0.8670(6) 0.0518(5) 0.1851(4) 0.046(3) Uani d . . . 1 . .
C C101 0.8911(7) 0.0294(6) 0.1439(5) 0.057(3) Uani d . . . 1 . .
H H101 0.9202 0.0048 0.1488 0.069 Uiso calc U . R 1 . .
C C102 0.8740(7) 0.0421(6) 0.0981(4) 0.061(4) Uani d . . D 1 . .
C C103 0.8294(6) 0.0809(5) 0.0911(4) 0.054(3) Uani d . . . 1 . .
H H103 0.8156 0.0893 0.0598 0.064 Uiso calc U . R 1 . .
C C104 0.8070(5) 0.1056(5) 0.1305(4) 0.039(3) Uani d . . . 1 . .
C C105 0.7032(5) 0.2999(5) 0.4649(3) 0.045(3) Uani d . . D 1 . .
C C106 0.6281(7) 0.2833(8) 0.4757(6) 0.026(4) Uiso d . P D 0.5 . .
H H06A 0.6185 0.2462 0.49 0.04 Uiso calc U P R 0.5 . .
H H06B 0.5979 0.28 0.4459 0.04 Uiso calc U P R 0.5 . .
H H06C 0.6212 0.3134 0.4978 0.04 Uiso calc U P R 0.5 . .
C C107 0.7118(10) 0.3647(7) 0.4522(7) 0.038(5) Uiso d . P D 0.5 . .
H H07A 0.6944 0.3856 0.4764 0.057 Uiso calc U P R 0.5 . .
H H07B 0.6867 0.3651 0.4209 0.057 Uiso calc U P R 0.5 . .
H H07C 0.7595 0.3834 0.4516 0.057 Uiso calc U P R 0.5 . .
C C108 0.7484(10) 0.2949(10) 0.5116(7) 0.047(5) Uiso d . P D 0.5 . .
H H08A 0.755 0.2559 0.5115 0.07 Uiso calc U P R 0.5 . .
H H08B 0.7264 0.3023 0.5393 0.07 Uiso calc U P R 0.5 . .
H H08C 0.7921 0.3234 0.5133 0.07 Uiso calc U P R 0.5 . .
C C109 0.8636(8) 0.0575(7) 0.4977(5) 0.085(5) Uani d . . D 1 . .
C C110 0.8236(15) -0.0106(10) 0.4927(13) 0.099(11) Uiso d . P D 0.5 . .
H H10A 0.8361 -0.0301 0.4652 0.149 Uiso calc U P R 0.5 . .
H H10B 0.7751 -0.0146 0.4883 0.149 Uiso calc U P R 0.5 . .
H H10C 0.8356 -0.0283 0.5217 0.149 Uiso calc U P R 0.5 . .
C C111 0.9374(11) 0.0513(15) 0.5100(13) 0.106(11) Uiso d . P D 0.5 . .
H H11A 0.9637 0.0842 0.532 0.16 Uiso calc U P R 0.5 . .
H H11B 0.9584 0.0509 0.4807 0.16 Uiso calc U P R 0.5 . .
H H11C 0.9359 0.0152 0.525 0.16 Uiso calc U P R 0.5 . .
C C112 0.8340(18) 0.0840(15) 0.5395(11) 0.110(12) Uiso d . P D 0.5 . .
H H12A 0.831 0.123 0.533 0.165 Uiso calc U P R 0.5 . .
H H12B 0.8636 0.0859 0.5694 0.165 Uiso calc U P R 0.5 . .
H H12C 0.7891 0.0595 0.5424 0.165 Uiso calc U P R 0.5 . .
C C113 0.9999(10) -0.0515(9) 0.2957(6) 0.123(8) Uani d . . D 1 . .
C C114 1.0384(19) -0.0453(18) 0.3474(9) 0.045(11) Uiso d . P D 0.25 . .
C C115 1.058(2) -0.026(2) 0.2629(14) 0.072(15) Uiso d . P D 0.25 . .
C C116 0.963(2) -0.1144(14) 0.2746(15) 0.060(13) Uiso d . P D 0.25 . .
C C117 0.9066(8) 0.0205(7) 0.0556(5) 0.088(5) Uani d . . D 1 . .
C C118 0.9857(9) 0.0448(11) 0.0670(9) 0.062(7) Uiso d . P D 0.5 . .
H H18A 0.9982 0.0867 0.0643 0.093 Uiso calc U P R 0.5 . .
H H18B 1.0074 0.026 0.0443 0.093 Uiso calc U P R 0.5 . .
H H18C 1.0003 0.0369 0.0995 0.093 Uiso calc U P R 0.5 . .
C C119 0.8872(12) -0.0473(8) 0.0522(9) 0.058(6) Uiso d . P D 0.5 . .
H H19A 0.8943 -0.0605 0.0841 0.087 Uiso calc U P R 0.5 . .
H H19B 0.9155 -0.0615 0.0315 0.087 Uiso calc U P R 0.5 . .
H H19C 0.8399 -0.0624 0.039 0.087 Uiso calc U P R 0.5 . .
C C120 0.8860(11) 0.0440(9) 0.0065(7) 0.047(5) Uiso d . P D 0.5 . .
H H20A 0.8373 0.0296 -0.0025 0.071 Uiso calc U P R 0.5 . .
H H20B 0.9093 0.0305 -0.0182 0.071 Uiso calc U P R 0.5 . .
H H20C 0.8985 0.0864 0.0099 0.071 Uiso calc U P R 0.5 . .
C C121 0.7218(11) 0.2461(9) 0.0250(5) 0.142(10) Uani d . . D 1 . .
C C122 0.7339(13) 0.3126(9) 0.0342(9) 0.062(7) Uiso d . P D 0.5 . .
H H22A 0.7054 0.3209 0.0576 0.093 Uiso calc U P R 0.5 . .
H H22B 0.7228 0.3288 0.0043 0.093 Uiso calc U P R 0.5 . .
H H22C 0.7813 0.3302 0.0465 0.093 Uiso calc U P R 0.5 . .
C C123 0.7752(14) 0.2343(14) -0.0072(12) 0.096(10) Uiso d . P D 0.5 . .
H H23A 0.7874 0.2661 -0.0276 0.145 Uiso calc U P R 0.5 . .
H H23B 0.7559 0.1979 -0.0272 0.145 Uiso calc U P R 0.5 . .
H H23C 0.8155 0.2315 0.0131 0.145 Uiso calc U P R 0.5 . .
C C124 0.6477(13) 0.2170(14) 0.0006(13) 0.100(11) Uiso d . P D 0.5 . .
H H24A 0.6377 0.1749 0.0021 0.15 Uiso calc U P R 0.5 . .
H H24B 0.6436 0.2259 -0.0328 0.15 Uiso calc U P R 0.5 . .
H H24C 0.616 0.2321 0.0172 0.15 Uiso calc U P R 0.5 . .
C C125 0.5745(5) 0.2946(5) 0.3134(3) 0.036(2) Uani d . . . 1 . .
C C126 0.5880(4) 0.3560(4) 0.3192(3) 0.031(2) Uani d . . . 1 . .
C C127 0.5243(5) 0.2590(4) 0.3383(4) 0.035(2) Uani d . . . 1 . .
C C128 0.4955(5) 0.2877(4) 0.3734(3) 0.032(2) Uani d . . . 1 . .
C C129 0.5040(5) 0.3481(4) 0.3760(3) 0.033(2) Uani d . . . 1 . .
C C130 0.5525(5) 0.3819(4) 0.3498(3) 0.030(2) Uani d . . . 1 . .
H H130 0.5613 0.4228 0.353 0.037 Uiso calc U . R 1 . .
C C131 0.5032(5) 0.1939(5) 0.3323(4) 0.040(3) Uani d . . . 1 . .
C C132 0.5098(5) 0.1618(5) 0.2906(4) 0.039(2) Uani d . . . 1 . .
H H132 0.5264 0.1821 0.2648 0.047 Uiso calc U . R 1 . .
C C133 0.4925(7) 0.1000(5) 0.2858(5) 0.058(3) Uani d . . D 1 . .
C C134 0.4702(6) 0.0704(5) 0.3247(5) 0.055(3) Uani d . . . 1 . .
H H134 0.4615 0.0295 0.323 0.066 Uiso calc U . R 1 . .
C C135 0.4603(5) 0.1006(4) 0.3668(4) 0.039(3) Uani d . . . 1 . .
C C136 0.4734(5) 0.1630(4) 0.3707(3) 0.035(2) Uani d . . . 1 . .
C C137 0.4601(5) 0.2534(4) 0.4098(3) 0.031(2) Uani d . . . 1 . .
C C138 0.4531(5) 0.1926(4) 0.4093(3) 0.030(2) Uani d . . . 1 . .
C C139 0.4247(4) 0.1612(4) 0.4477(3) 0.026(2) Uani d . . . 1 . .
C C140 0.4034(5) 0.1909(4) 0.4869(3) 0.026(2) Uani d . . . 1 . .
C C141 0.4073(4) 0.2520(4) 0.4862(3) 0.0235(19) Uani d . . . 1 . .
C C142 0.4346(5) 0.2833(4) 0.4473(3) 0.028(2) Uani d . . . 1 . .
C C143 0.4650(5) 0.3754(4) 0.4071(4) 0.034(2) Uani d . . . 1 . .
C C144 0.4365(5) 0.3440(4) 0.4455(3) 0.030(2) Uani d . . . 1 . .
C C145 0.4063(5) 0.3717(4) 0.4788(3) 0.031(2) Uani d . . . 1 . .
C C146 0.3954(6) 0.4273(5) 0.4706(4) 0.043(3) Uani d . . . 1 . .
H H146 0.3709 0.4438 0.4913 0.051 Uiso calc U . R 1 . .
C C147 0.4210(5) 0.4585(4) 0.4315(3) 0.031(2) Uani d . . D 1 . .
C C148 0.4565(5) 0.4331(4) 0.4015(4) 0.040(2) Uani d . . . 1 . .
H H148 0.4757 0.4541 0.3767 0.047 Uiso calc U . R 1 . .
C C149 0.4328(5) 0.0687(4) 0.4074(4) 0.038(2) Uani d . . . 1 . .
C C150 0.4261(5) 0.0065(5) 0.4081(5) 0.047(3) Uani d . . . 1 . .
H H150 0.4372 -0.0141 0.382 0.057 Uiso calc U . R 1 . .
C C151 0.4032(6) -0.0228(4) 0.4471(5) 0.050(3) Uani d . . D 1 . .
C C152 0.3848(5) 0.0064(5) 0.4846(4) 0.043(3) Uani d . . . 1 . .
H H152 0.3674 -0.0148 0.5098 0.052 Uiso calc U . R 1 . .
C C153 0.3910(5) 0.0681(4) 0.4868(4) 0.040(3) Uani d . . . 1 . .
C C154 0.4169(5) 0.0983(4) 0.4467(3) 0.031(2) Uani d . . . 1 . .
C C155 0.3803(4) 0.1604(4) 0.5277(3) 0.029(2) Uani d . . . 1 . .
C C156 0.3741(5) 0.0996(4) 0.5274(4) 0.034(2) Uani d . . . 1 . .
C C157 0.3553(6) 0.0717(5) 0.5701(4) 0.047(3) Uani d . . . 1 . .
H H157 0.3511 0.0314 0.5707 0.057 Uiso calc U . R 1 . .
C C158 0.3433(5) 0.1017(5) 0.6101(4) 0.042(3) Uani d . . D 1 . .
C C159 0.3461(5) 0.1592(5) 0.6080(4) 0.042(3) Uani d . . . 1 . .
H H159 0.3363 0.1794 0.6349 0.05 Uiso calc U . R 1 . .
C C160 0.3633(4) 0.1910(4) 0.5666(3) 0.027(2) Uani d . . . 1 . .
C C161 0.3855(4) 0.2815(4) 0.5236(3) 0.026(2) Uani d . . . 1 . .
C C162 0.3660(4) 0.2534(4) 0.5662(3) 0.024(2) Uani d . . . 1 . .
C C163 0.3488(5) 0.2857(4) 0.6047(3) 0.031(2) Uani d . . . 1 . .
H H163 0.3341 0.2664 0.6315 0.037 Uiso calc U . R 1 . .
C C164 0.3533(5) 0.3456(4) 0.6039(3) 0.036(2) Uani d . . D 1 . .
C C165 0.3679(5) 0.3721(4) 0.5614(4) 0.031(2) Uani d . . . 1 . .
H H165 0.3656 0.4108 0.5588 0.038 Uiso calc U . R 1 . .
C C166 0.3859(5) 0.3420(4) 0.5226(3) 0.026(2) Uani d . . . 1 . .
C C167 0.4994(8) 0.0673(5) 0.2375(4) 0.072(4) Uani d . . D 1 . .
C C168 0.5672(11) 0.0499(13) 0.2434(11) 0.082(9) Uiso d . P D 0.5 . .
H H68A 0.5638 0.0161 0.2214 0.123 Uiso calc U P R 0.5 . .
H H68B 0.5768 0.0405 0.2762 0.123 Uiso calc U P R 0.5 . .
H H68C 0.6035 0.0823 0.2363 0.123 Uiso calc U P R 0.5 . .
C C169 0.4364(14) 0.0123(13) 0.2250(15) 0.127(14) Uiso d . P D 0.5 . .
H H69A 0.4333 -0.0017 0.1915 0.19 Uiso calc U P R 0.5 . .
H H69B 0.3952 0.0232 0.2304 0.19 Uiso calc U P R 0.5 . .
H H69C 0.442 -0.0183 0.2453 0.19 Uiso calc U P R 0.5 . .
C C170 0.4998(15) 0.1044(12) 0.1928(9) 0.083(9) Uiso d . P D 0.5 . .
H H70A 0.5416 0.1356 0.1962 0.125 Uiso calc U P R 0.5 . .
H H70B 0.4612 0.1212 0.1909 0.125 Uiso calc U P R 0.5 . .
H H70C 0.4969 0.0795 0.1637 0.125 Uiso calc U P R 0.5 . .
C C171 0.3974(6) -0.0900(4) 0.4481(5) 0.064(4) Uani d . . D 1 . .
C C172 0.4091(10) -0.1073(9) 0.5003(6) 0.042(5) Uiso d . P D 0.5 . .
H H72A 0.3694 -0.1074 0.5162 0.063 Uiso calc U P R 0.5 . .
H H72B 0.4485 -0.0793 0.5178 0.063 Uiso calc U P R 0.5 . .
H H72C 0.4167 -0.146 0.4995 0.063 Uiso calc U P R 0.5 . .
C C173 0.3276(8) -0.1245(9) 0.4197(7) 0.042(5) Uiso d . P D 0.5 . .
H H73A 0.3085 -0.1587 0.4361 0.062 Uiso calc U P R 0.5 . .
H H73B 0.3343 -0.1366 0.3874 0.062 Uiso calc U P R 0.5 . .
H H73C 0.2968 -0.0995 0.4179 0.062 Uiso calc U P R 0.5 . .
C C174 0.4544(8) -0.1061(8) 0.4204(6) 0.025(4) Uiso d . P D 0.5 . .
H H74A 0.4574 -0.1451 0.427 0.038 Uiso calc U P R 0.5 . .
H H74B 0.4978 -0.0782 0.4312 0.038 Uiso calc U P R 0.5 . .
H H74C 0.4429 -0.1048 0.3861 0.038 Uiso calc U P R 0.5 . .
C C175 0.3275(7) 0.0717(5) 0.6565(5) 0.079(4) Uani d . . D 1 . .
C C176 0.3281(9) 0.0060(6) 0.6524(6) 0.027(4) Uiso d . P D 0.5 . .
H H76A 0.2841 -0.0176 0.6373 0.041 Uiso calc U P R 0.5 . .
H H76B 0.3378 -0.0063 0.6842 0.041 Uiso calc U P R 0.5 . .
H H76C 0.3629 0.0011 0.6329 0.041 Uiso calc U P R 0.5 . .
C C177 0.3813(8) 0.1034(8) 0.6995(6) 0.032(4) Uiso d . P D 0.5 . .
H H77A 0.4266 0.1069 0.6908 0.048 Uiso calc U P R 0.5 . .
H H77B 0.3753 0.0809 0.7274 0.048 Uiso calc U P R 0.5 . .
H H77C 0.3756 0.142 0.7071 0.048 Uiso calc U P R 0.5 . .
C C178 0.2552(7) 0.0747(7) 0.6678(6) 0.024(4) Uiso d . P D 0.5 . .
H H78A 0.2572 0.1143 0.6799 0.036 Uiso calc U P R 0.5 . .
H H78B 0.2406 0.048 0.6919 0.036 Uiso calc U P R 0.5 . .
H H78C 0.2232 0.0638 0.6387 0.036 Uiso calc U P R 0.5 . .
C C179 0.3395(5) 0.3799(4) 0.6475(3) 0.041(3) Uani d . . D 1 . .
C C180 0.3890(6) 0.3708(6) 0.6924(4) 0.065(4) Uiso d . . D 1 . .
H H80A 0.3786 0.3297 0.6981 0.097 Uiso calc U . R 1 . .
H H80B 0.3829 0.3933 0.7206 0.097 Uiso calc U . R 1 . .
H H80C 0.4357 0.3839 0.6858 0.097 Uiso calc U . R 1 . .
C C181 0.2647(5) 0.3582(6) 0.6576(5) 0.061(3) Uiso d . . D 1 . .
H H81A 0.2346 0.3638 0.6302 0.091 Uiso calc U . R 1 . .
H H81B 0.2581 0.3802 0.686 0.091 Uiso calc U . R 1 . .
H H81C 0.2547 0.3169 0.6629 0.091 Uiso calc U . R 1 . .
C C182 0.3555(6) 0.4465(5) 0.6428(5) 0.059(3) Uiso d . . D 1 . .
H H82A 0.401 0.4604 0.6343 0.088 Uiso calc U . R 1 . .
H H82B 0.3524 0.4664 0.6733 0.088 Uiso calc U . R 1 . .
H H82C 0.323 0.4544 0.618 0.088 Uiso calc U . R 1 . .
C C183 0.4022(5) 0.5166(4) 0.4218(4) 0.050(3) Uani d . . D 1 . .
C C184 0.4189(6) 0.5563(5) 0.4689(4) 0.057(3) Uiso d . . D 1 . .
H H84A 0.4127 0.5945 0.4624 0.086 Uiso calc U . R 1 . .
H H84B 0.4656 0.5604 0.4823 0.086 Uiso calc U . R 1 . .
H H84C 0.3888 0.5392 0.4917 0.086 Uiso calc U . R 1 . .
C C185 0.3266(6) 0.5029(6) 0.4014(5) 0.071(4) Uiso d . . D 1 . .
H H85A 0.2991 0.4822 0.4242 0.107 Uiso calc U . R 1 . .
H H85B 0.3186 0.4788 0.3713 0.107 Uiso calc U . R 1 . .
H H85C 0.3145 0.5392 0.396 0.107 Uiso calc U . R 1 . .
C C186 0.4438(6) 0.5487(5) 0.3830(4) 0.053(3) Uiso d . . D 1 . .
H H86A 0.437 0.5225 0.3541 0.079 Uiso calc U . R 1 . .
H H86B 0.4917 0.5607 0.3954 0.079 Uiso calc U . R 1 . .
H H86C 0.4284 0.583 0.3753 0.079 Uiso calc U . R 1 . .
C C187 0.6401(4) 0.3969(4) 0.2931(3) 0.028(2) Uani d . . . 1 . .
C C188 0.6230(5) 0.4047(4) 0.2447(3) 0.028(2) Uani d . . . 1 . .
C C189 0.6716(4) 0.4443(4) 0.2198(3) 0.0210(11) Uani d . . . 1 . .
C C190 0.7309(4) 0.4804(4) 0.2474(3) 0.0210(11) Uani d . . . 1 . .
C C191 0.7454(4) 0.4746(3) 0.2972(3) 0.0173(18) Uani d . . . 1 . .
C C192 0.6994(4) 0.4299(4) 0.3190(3) 0.0210(11) Uani d . . . 1 . .
H H192 0.7101 0.4234 0.3513 0.025 Uiso calc U . R 1 . .
C C193 0.6604(4) 0.4481(4) 0.1677(3) 0.029(2) Uani d . . . 1 . .
C C194 0.6061(5) 0.4082(5) 0.1361(4) 0.045(3) Uani d . . . 1 . .
H H194 0.5768 0.3776 0.1493 0.053 Uiso calc U . R 1 . .
C C195 0.5952(6) 0.4132(6) 0.0866(4) 0.058(3) Uani d . . D 1 . .
C C196 0.6420(6) 0.4577(7) 0.0665(4) 0.063(4) Uani d . . . 1 . .
H H196 0.6356 0.4618 0.0333 0.075 Uiso calc U . R 1 . .
C C197 0.6959(6) 0.4943(7) 0.0945(4) 0.058(3) Uani d . . . 1 . .
C C198 0.7079(4) 0.4917(5) 0.1454(3) 0.036(2) Uani d . . . 1 . .
C C199 0.7779(4) 0.5251(4) 0.2250(3) 0.0179(18) Uani d . . . 1 . .
C C200 0.7653(4) 0.5306(4) 0.1742(3) 0.028(2) Uani d . . . 1 . .
C C201 0.8119(5) 0.5758(6) 0.1528(4) 0.050(3) Uani d . . . 1 . .
C C202 0.8684(5) 0.6148(5) 0.1824(4) 0.045(3) Uani d . . . 1 . .
C C203 0.8806(4) 0.6098(4) 0.2319(3) 0.032(2) Uani d . . . 1 . .
C C204 0.8354(4) 0.5646(4) 0.2532(3) 0.0210(19) Uani d . . . 1 . .
C C205 0.8033(4) 0.5143(4) 0.3270(3) 0.0171(17) Uani d . . . 1 . .
C C206 0.8479(4) 0.5592(4) 0.3050(3) 0.0168(17) Uani d . . . 1 . .
C C207 0.9029(4) 0.6008(4) 0.3343(3) 0.027(2) Uani d . . . 1 . .
C C208 0.9114(5) 0.5969(4) 0.3849(4) 0.033(2) Uani d . . . 1 . .
H H208 0.9463 0.625 0.4042 0.04 Uiso calc U . R 1 . .
C C209 0.8689(5) 0.5518(4) 0.4071(3) 0.033(2) Uani d . . D 1 . .
C C210 0.8161(4) 0.5110(4) 0.3761(3) 0.029(2) Uani d . . . 1 . .
H H210 0.7883 0.4799 0.3899 0.035 Uiso calc U . R 1 . .
C C211 0.7456(5) 0.5421(5) 0.0724(3) 0.081(5) Uani d . . G 1 . .
C C212 0.7353(6) 0.5470(6) 0.0227(3) 0.155(12) Uani d . . G 1 . .
H H212 0.699 0.5204 0.0033 0.186 Uiso calc U . R 1 . .
C C213 0.7791(7) 0.5917(8) 0.0018(3) 0.155(11) Uani d . . DG 1 . .
C C214 0.8334(7) 0.6315(7) 0.0307(4) 0.170(13) Uani d . . G 1 . .
H H214 0.8627 0.6615 0.0167 0.204 Uiso calc U . R 1 . .
C C215 0.8438(6) 0.6266(6) 0.0805(4) 0.129(9) Uani d . . G 1 . .
C C216 0.7999(5) 0.5819(5) 0.1013(3) 0.078(5) Uani d . . G 1 . .
C C217 0.9159(6) 0.6621(5) 0.1603(4) 0.090(6) Uani d . . G 1 . .
C C218 0.9026(7) 0.6690(7) 0.1111(3) 0.194(11) Uani d . . G 1 . .
C C219 0.9430(8) 0.7163(8) 0.0907(4) 0.194(11) Uani d . . G 1 . .
H H219 0.9341 0.7209 0.0577 0.232 Uiso calc U . R 1 . .
C C220 0.9967(8) 0.7567(7) 0.1195(5) 0.178(14) Uani d . . DG 1 . .
C C221 1.0100(6) 0.7499(5) 0.1687(4) 0.116(7) Uani d . . G 1 . .
H H221 1.046 0.7769 0.188 0.139 Uiso calc U . R 1 . .
C C222 0.9696(6) 0.7026(5) 0.1891(3) 0.083(5) Uani d . . G 1 . .
C C223 0.9389(5) 0.6501(5) 0.2613(4) 0.043(3) Uani d . . . 1 . .
C C224 0.9840(6) 0.6943(6) 0.2407(4) 0.059(3) Uani d . . . 1 . .
C C225 1.0421(7) 0.7300(6) 0.2684(5) 0.068(4) Uani d . . . 1 . .
H H225 1.0724 0.7584 0.2537 0.082 Uiso calc U . R 1 . .
C C226 1.0560(5) 0.7242(5) 0.3176(5) 0.054(3) Uani d . . D 1 . .
C C227 1.0089(5) 0.6827(5) 0.3390(4) 0.045(3) Uani d . . . 1 . .
H H227 1.0166 0.6805 0.3725 0.054 Uiso calc U . R 1 . .
C C228 0.9499(4) 0.6438(4) 0.3124(4) 0.032(2) Uani d . . . 1 . .
C C229 0.5340(6) 0.3750(6) 0.0528(4) 0.076(4) Uani d . . D 1 . .
C C230 0.4906(12) 0.4167(10) 0.0312(9) 0.061(7) Uiso d . P D 0.5 . .
H H30A 0.4846 0.4432 0.0569 0.091 Uiso calc U P R 0.5 . .
H H30B 0.4465 0.3932 0.0163 0.091 Uiso calc U P R 0.5 . .
H H30C 0.5142 0.439 0.0074 0.091 Uiso calc U P R 0.5 . .
C C231 0.5593(12) 0.3506(11) 0.0085(7) 0.060(7) Uiso d . P D 0.5 . .
H H31A 0.5789 0.3826 -0.0101 0.09 Uiso calc U P R 0.5 . .
H H31B 0.5214 0.3234 -0.0113 0.09 Uiso calc U P R 0.5 . .
H H31C 0.5934 0.3306 0.0189 0.09 Uiso calc U P R 0.5 . .
C C232 0.4845(11) 0.3320(9) 0.0800(8) 0.056(6) Uiso d . P D 0.5 . .
H H32A 0.5061 0.3029 0.0922 0.084 Uiso calc U P R 0.5 . .
H H32B 0.4439 0.3128 0.0582 0.084 Uiso calc U P R 0.5 . .
H H32C 0.4722 0.3533 0.1066 0.084 Uiso calc U P R 0.5 . .
C C233 0.774(3) 0.604(2) -0.0524(8) 0.27(2) Uiso d . . D 1 . .
C C237 1.018(4) 0.8195(17) 0.102(3) 0.23(3) Uiso d . P D 0.5 . .
C C241 1.1241(6) 0.7618(5) 0.3458(5) 0.069(4) Uani d . . D 1 . .
C C242 1.1249(9) 0.8270(6) 0.3416(7) 0.031(4) Uiso d . P D 0.5 . .
H H42A 1.0846 0.8342 0.3529 0.046 Uiso calc U P R 0.5 . .
H H42B 1.1257 0.8357 0.3082 0.046 Uiso calc U P R 0.5 . .
H H42C 1.1651 0.8518 0.361 0.046 Uiso calc U P R 0.5 . .
C C243 1.1863(10) 0.7473(9) 0.3248(7) 0.045(5) Uiso d . P D 0.5 . .
H H43A 1.227 0.7629 0.3474 0.067 Uiso calc U P R 0.5 . .
H H43B 1.192 0.7648 0.2945 0.067 Uiso calc U P R 0.5 . .
H H43C 1.1781 0.7052 0.3194 0.067 Uiso calc U P R 0.5 . .
C C244 1.1290(9) 0.7468(8) 0.3990(5) 0.098(5) Uiso d . . D 1 . .
H H44D 1.0837 0.7338 0.4081 0.147 Uiso calc U . R 1 . .
H H44E 1.1546 0.7812 0.4195 0.147 Uiso calc U . R 1 . .
H H44F 1.1518 0.7159 0.4025 0.147 Uiso calc U . R 1 . .
C C245 0.8784(5) 0.5462(5) 0.4616(4) 0.056(3) Uani d . . D 1 . .
C C246 0.8110(7) 0.5431(7) 0.4829(6) 0.089(5) Uiso d . . D 1 . .
H H46A 0.8032 0.5817 0.4851 0.133 Uiso calc U . R 1 . .
H H46B 0.814 0.5291 0.5147 0.133 Uiso calc U . R 1 . .
H H46C 0.7736 0.5165 0.4622 0.133 Uiso calc U . R 1 . .
C C247 0.8988(8) 0.4880(6) 0.4717(6) 0.087(5) Uiso d . . D 1 . .
H H47A 0.8634 0.4549 0.456 0.13 Uiso calc U . R 1 . .
H H47B 0.9045 0.4845 0.5061 0.13 Uiso calc U . R 1 . .
H H47C 0.9412 0.4888 0.4591 0.13 Uiso calc U . R 1 . .
C C248 0.9332(8) 0.5984(7) 0.4896(6) 0.097(5) Uiso d . . D 1 . .
H H48D 0.9761 0.6019 0.4771 0.146 Uiso calc U . R 1 . .
H H48E 0.9385 0.5916 0.5235 0.146 Uiso calc U . R 1 . .
H H48F 0.9193 0.6342 0.4859 0.146 Uiso calc U . R 1 . .
C C249 0.752(2) 0.8991(18) 0.1928(15) 0.109(12) Uiso d . P . 0.5 . .
H H4S1 0.7162 0.8723 0.2075 0.131 Uiso calc U P R 0.5 . .
H H4S2 0.7792 0.9284 0.218 0.131 Uiso calc U P R 0.5 . .
C C250 0.721(3) 0.928(2) 0.1554(18) 0.137(16) Uiso d . P . 0.5 . .
H H5S1 0.6947 0.898 0.1301 0.165 Uiso calc U P R 0.5 . .
H H5S2 0.7572 0.9542 0.141 0.165 Uiso calc U P R 0.5 . .
Cl Cl1 0.8094(8) 0.8553(7) 0.1639(6) 0.160(5) Uiso d . P . 0.5 . .
Cl Cl2 0.6708(7) 0.9650(6) 0.1775(5) 0.146(4) Uiso d . P . 0.5 . .
O O1 0.8819(10) 0.8798(8) 0.4366(7) 0.073(5) Uiso d . P . 0.5 . .
O O2 0.9106(8) 0.7533(7) 0.3996(6) 0.053(4) Uiso d . P . 0.5 . .
O O3 0.3364(12) 0.3052(11) 0.3079(9) 0.032(6) Uiso d . P . 0.25 . .
O O4 0.8123(15) 0.3557(13) 0.2453(11) 0.048(7) Uiso d . P . 0.25 . .
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.6(9) ?
C6 C1 C188 . . 122.8(9) ?
C2 C1 C188 . . 117.9(8) ?
C3 C2 C1 . . 117.7(9) ?
C3 C2 C63 . . 124.9(10) ?
C1 C2 C63 . . 117.4(9) ?
C2 C3 C4 . . 124.0(10) ?
C2 C3 H3 . . 118.0 ?
C4 C3 H3 . . 118.0 ?
C3 C4 C5 . . 118.1(9) ?
C3 C4 C7 . . 120.9(10) ?
C5 C4 C7 . . 121.0(9) ?
C6 C5 C4 . . 117.8(9) ?
C6 C5 C13 . . 122.3(10) ?
C4 C5 C13 . . 119.4(9) ?
C1 C6 C5 . . 123.3(10) ?
C1 C6 H6 . . 118.3 ?
C5 C6 H6 . . 118.3 ?
C8 C7 C12 . . 122.2(12) ?
C8 C7 C4 . . 121.4(11) ?
C12 C7 C4 . . 116.4(10) ?
C7 C8 C9 . . 121.1(14) ?
C7 C8 H8 . . 119.4 ?
C9 C8 H8 . . 119.4 ?
C8 C9 C10 . . 116.6(13) ?
C8 C9 C43 . . 120.7(16) ?
C10 C9 C43 . . 122.6(15) ?
C11 C10 C9 . . 123.5(13) ?
C11 C10 H10 . . 118.3 ?
C9 C10 H10 . . 118.3 ?
C10 C11 C12 . . 117.0(12) ?
C10 C11 C25 . . 122.4(12) ?
C12 C11 C25 . . 120.6(12) ?
C7 C12 C14 . . 122.4(10) ?
C7 C12 C11 . . 119.0(11) ?
C14 C12 C11 . . 118.4(10) ?
C14 C13 C5 . . 117.3(10) ?
C14 C13 C18 . . 118.4(9) ?
C5 C13 C18 . . 123.9(9) ?
C15 C14 C12 . . 119.7(9) ?
C15 C14 C13 . . 120.6(9) ?
C12 C14 C13 . . 119.7(9) ?
C14 C15 C16 . . 120.0(9) ?
C14 C15 C30 . . 121.2(10) ?
C16 C15 C30 . . 118.7(9) ?
C15 C16 C17 . . 119.9(8) ?
C15 C16 C31 . . 120.7(9) ?
C17 C16 C31 . . 119.4(9) ?
C37 C17 C16 . . 119.4(8) ?
C37 C17 C18 . . 121.0(8) ?
C16 C17 C18 . . 119.6(9) ?
C13 C18 C17 . . 117.6(9) ?
C13 C18 C20 . . 127.7(8) ?
C17 C18 C20 . . 114.6(9) ?
C20 C19 C24 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C24 C19 H19 . . 120.0 ?
C19 C20 C21 . . 120.0 ?
C19 C20 C18 . . 118.1(6) ?
C21 C20 C18 . . 121.8(6) ?
C22 C21 C20 . . 120.0 ?
C22 C21 C42 . . 120.2(6) ?
C20 C21 C42 . . 119.5(6) ?
C21 C22 C23 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C22 C23 C24 . . 120.0 ?
C22 C23 C59 . . 118.1(7) ?
C24 C23 C59 . . 121.9(7) ?
C23 C24 C19 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C19 C24 H24 . . 120.0 ?
C30 C25 C26 . . 117.9(11) ?
C30 C25 C11 . . 118.9(10) ?
C26 C25 C11 . . 123.2(11) ?
C27 C26 C25 . . 123.2(12) ?
C27 C26 H26 . . 118.4 ?
C25 C26 H26 . . 118.4 ?
C28 C27 C26 . . 117.5(11) ?
C28 C27 C47 . . 119.2(12) ?
C26 C27 C47 . . 123.4(12) ?
C27 C28 C29 . . 123.7(11) ?
C27 C28 H28 . . 118.1 ?
C29 C28 H28 . . 118.1 ?
C28 C29 C32 . . 125.2(10) ?
C28 C29 C30 . . 115.5(11) ?
C32 C29 C30 . . 119.0(9) ?
C25 C30 C15 . . 119.9(10) ?
C25 C30 C29 . . 120.2(10) ?
C15 C30 C29 . . 119.9(10) ?
C36 C31 C32 . . 120.9(9) ?
C36 C31 C16 . . 120.4(8) ?
C32 C31 C16 . . 118.6(9) ?
C33 C32 C31 . . 118.5(10) ?
C33 C32 C29 . . 120.4(10) ?
C31 C32 C29 . . 120.9(9) ?
C34 C33 C32 . . 120.8(10) ?
C34 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
C35 C34 C33 . . 118.9(10) ?
C35 C34 C51 . . 123.1(10) ?
C33 C34 C51 . . 117.8(10) ?
C36 C35 C34 . . 121.5(10) ?
C36 C35 H35 . . 119.3 ?
C34 C35 H35 . . 119.3 ?
C35 C36 C31 . . 118.9(9) ?
C35 C36 C38 . . 121.7(9) ?
C31 C36 C38 . . 119.4(8) ?
C38 C37 C17 . . 121.5(9) ?
C38 C37 C42 . . 118.0(9) ?
C17 C37 C42 . . 120.3(8) ?
C39 C38 C37 . . 119.6(9) ?
C39 C38 C36 . . 121.9(9) ?
C37 C38 C36 . . 118.4(9) ?
C38 C39 C40 . . 122.5(9) ?
C38 C39 H39 . . 118.8 ?
C40 C39 H39 . . 118.8 ?
C41 C40 C39 . . 116.6(9) ?
C41 C40 C55 . . 121.9(9) ?
C39 C40 C55 . . 121.5(9) ?
C42 C41 C40 . . 124.5(10) ?
C42 C41 H41 . . 117.8 ?
C40 C41 H41 . . 117.8 ?
C41 C42 C37 . . 118.6(10) ?
C41 C42 C21 . . 123.4(9) ?
C37 C42 C21 . . 117.6(9) ?
C44 C43 C45 . . 111.(2) ?
C44 C43 C9 . . 104.(2) ?
C45 C43 C9 . . 114.(2) ?
C48 C47 C27 . . 108.8(16) ?
C48 C47 C49 . . 112.1(16) ?
C27 C47 C49 . . 108.9(17) ?
C48 C47 C50 . . 108.9(14) ?
C27 C47 C50 . . 112.2(12) ?
C49 C47 C50 . . 105.9(15) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C47 C50 H50A . . 109.5 ?
C47 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C47 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C53 C51 C34 . . 111.9(11) ?
C53 C51 C54 . . 109.7(11) ?
C34 C51 C54 . . 112.6(10) ?
C53 C51 C52 . . 106.4(11) ?
C34 C51 C52 . . 107.9(11) ?
C54 C51 C52 . . 108.1(11) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C51 C54 H54A . . 109.5 ?
C51 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C51 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C58 C55 C40 . . 115.5(13) ?
C58 C55 C56 . . 110.3(13) ?
C40 C55 C56 . . 109.3(11) ?
C58 C55 C57 . . 108.5(13) ?
C40 C55 C57 . . 107.2(12) ?
C56 C55 C57 . . 105.6(12) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C55 C57 H57A . . 109.5 ?
C55 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C55 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C61 C59 C60 . . 110.0(14) ?
C61 C59 C23 . . 110.4(13) ?
C60 C59 C23 . . 108.9(12) ?
C61 C59 C62 . . 110.1(15) ?
C60 C59 C62 . . 102.7(14) ?
C23 C59 C62 . . 114.4(14) ?
C59 C60 H60A . . 109.5 ?
C59 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C59 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C59 C62 H62A . . 109.5 ?
C59 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C59 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C59 C61 H61A . . 109.5 ?
C59 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C59 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C68 C63 C64 . . 120.2(9) ?
C68 C63 C2 . . 119.4(9) ?
C64 C63 C2 . . 120.4(8) ?
C63 C64 C65 . . 120.0(8) ?
C63 C64 C125 . . 114.4(8) ?
C65 C64 C125 . . 125.5(8) ?
C66 C65 C64 . . 117.9(8) ?
C66 C65 C69 . . 118.3(8) ?
C64 C65 C69 . . 123.8(8) ?
C65 C66 C67 . . 121.3(8) ?
C65 C66 C75 . . 121.3(8) ?
C67 C66 C75 . . 117.5(7) ?
C68 C67 C66 . . 118.3(8) ?
C68 C67 C81 . . 120.6(9) ?
C66 C67 C81 . . 121.1(9) ?
C63 C68 C67 . . 121.8(9) ?
C63 C68 H68 . . 119.1 ?
C67 C68 H68 . . 119.1 ?
C70 C69 C74 . . 116.8(8) ?
C70 C69 C65 . . 122.5(8) ?
C74 C69 C65 . . 120.6(7) ?
C71 C70 C69 . . 123.6(8) ?
C71 C70 H70 . . 118.2 ?
C69 C70 H70 . . 118.2 ?
C70 C71 C72 . . 119.5(8) ?
C70 C71 C105 . . 121.1(8) ?
C72 C71 C105 . . 119.3(9) ?
C71 C72 C73 . . 119.2(9) ?
C71 C72 H72 . . 120.4 ?
C73 C72 H72 . . 120.4 ?
C74 C73 C72 . . 120.8(9) ?
C74 C73 C87 . . 118.4(8) ?
C72 C73 C87 . . 120.8(8) ?
C73 C74 C76 . . 121.8(8) ?
C73 C74 C69 . . 119.2(8) ?
C76 C74 C69 . . 118.9(8) ?
C80 C75 C76 . . 120.8(8) ?
C80 C75 C66 . . 120.9(8) ?
C76 C75 C66 . . 118.2(7) ?
C75 C76 C74 . . 121.7(7) ?
C75 C76 C77 . . 118.6(7) ?
C74 C76 C77 . . 119.6(7) ?
C78 C77 C92 . . 121.6(7) ?
C78 C77 C76 . . 120.0(7) ?
C92 C77 C76 . . 118.4(7) ?
C77 C78 C79 . . 120.6(8) ?
C77 C78 C93 . . 118.9(8) ?
C79 C78 C93 . . 120.4(8) ?
C80 C79 C78 . . 120.0(7) ?
C80 C79 C99 . . 119.1(8) ?
C78 C79 C99 . . 120.8(8) ?
C79 C80 C75 . . 119.9(8) ?
C79 C80 C82 . . 120.2(7) ?
C75 C80 C82 . . 119.9(8) ?
C86 C81 C82 . . 119.3(9) ?
C86 C81 C67 . . 121.0(10) ?
C82 C81 C67 . . 119.7(9) ?
C83 C82 C81 . . 119.3(9) ?
C83 C82 C80 . . 120.5(9) ?
C81 C82 C80 . . 120.1(8) ?
C84 C83 C82 . . 119.7(10) ?
C84 C83 C104 . . 121.2(9) ?
C82 C83 C104 . . 119.0(9) ?
C85 C84 C83 . . 122.6(11) ?
C85 C84 H84 . . 118.7 ?
C83 C84 H84 . . 118.7 ?
C84 C85 C86 . . 117.9(12) ?
C84 C85 C121 . . 124.1(13) ?
C86 C85 C121 . . 118.0(13) ?
C81 C86 C85 . . 120.6(12) ?
C81 C86 H86 . . 119.7 ?
C85 C86 H86 . . 119.7 ?
C92 C87 C88 . . 118.8(8) ?
C92 C87 C73 . . 120.2(8) ?
C88 C87 C73 . . 121.0(8) ?
C89 C88 C87 . . 121.1(9) ?
C89 C88 H88 . . 119.4 ?
C87 C88 H88 . . 119.4 ?
C90 C89 C88 . . 119.4(10) ?
C90 C89 C109 . . 119.1(10) ?
C88 C89 C109 . . 121.4(10) ?
C89 C90 C91 . . 122.5(9) ?
C89 C90 H90 . . 118.7 ?
C91 C90 H90 . . 118.7 ?
C94 C91 C90 . . 122.4(9) ?
C94 C91 C92 . . 120.5(9) ?
C90 C91 C92 . . 117.0(8) ?
C87 C92 C77 . . 121.1(7) ?
C87 C92 C91 . . 121.0(8) ?
C77 C92 C91 . . 117.9(8) ?
C94 C93 C98 . . 120.4(9) ?
C94 C93 C78 . . 120.0(8) ?
C98 C93 C78 . . 119.6(9) ?
C93 C94 C91 . . 121.0(8) ?
C93 C94 C95 . . 117.8(9) ?
C91 C94 C95 . . 121.1(9) ?
C96 C95 C94 . . 122.7(11) ?
C96 C95 H95 . . 118.7 ?
C94 C95 H95 . . 118.7 ?
C95 C96 C97 . . 117.7(10) ?
C95 C96 C113 . . 121.1(11) ?
C97 C96 C113 . . 120.9(11) ?
C96 C97 C98 . . 122.9(10) ?
C96 C97 H97 . . 118.5 ?
C98 C97 H97 . . 118.5 ?
C97 C98 C93 . . 118.5(10) ?
C97 C98 C100 . . 121.0(9) ?
C93 C98 C100 . . 120.5(9) ?
C104 C99 C79 . . 122.5(9) ?
C104 C99 C100 . . 118.2(9) ?
C79 C99 C100 . . 119.4(9) ?
C101 C100 C98 . . 122.1(9) ?
C101 C100 C99 . . 118.5(10) ?
C98 C100 C99 . . 119.3(9) ?
C102 C101 C100 . . 123.2(10) ?
C102 C101 H101 . . 118.4 ?
C100 C101 H101 . . 118.4 ?
C101 C102 C103 . . 118.0(10) ?
C101 C102 C117 . . 120.5(11) ?
C103 C102 C117 . . 121.3(11) ?
C104 C103 C102 . . 120.6(11) ?
C104 C103 H103 . . 119.7 ?
C102 C103 H103 . . 119.7 ?
C103 C104 C99 . . 121.5(10) ?
C103 C104 C83 . . 120.0(10) ?
C99 C104 C83 . . 118.4(8) ?
C108 C105 C71 . . 113.3(11) ?
C108 C105 C106 . . 107.4(11) ?
C71 C105 C106 . . 110.8(10) ?
C108 C105 C107 . . 112.8(12) ?
C71 C105 C107 . . 110.9(10) ?
C106 C105 C107 . . 100.9(11) ?
C105 C106 H06A . . 109.5 ?
C105 C106 H06B . . 109.5 ?
H06A C106 H06B . . 109.5 ?
C105 C106 H06C . . 109.5 ?
H06A C106 H06C . . 109.5 ?
H06B C106 H06C . . 109.5 ?
C105 C107 H07A . . 109.5 ?
C105 C107 H07B . . 109.5 ?
H07A C107 H07B . . 109.5 ?
C105 C107 H07C . . 109.5 ?
H07A C107 H07C . . 109.5 ?
H07B C107 H07C . . 109.5 ?
C105 C108 H08A . . 109.5 ?
C105 C108 H08B . . 109.5 ?
H08A C108 H08B . . 109.5 ?
C105 C108 H08C . . 109.5 ?
H08A C108 H08C . . 109.5 ?
H08B C108 H08C . . 109.5 ?
C89 C109 C112 . . 115.7(17) ?
C89 C109 C111 . . 113.6(17) ?
C112 C109 C111 . . 115.4(19) ?
C89 C109 C110 . . 107.0(17) ?
C112 C109 C110 . . 103.9(17) ?
C111 C109 C110 . . 98.7(16) ?
C109 C110 H10A . . 109.5 ?
C109 C110 H10B . . 109.4 ?
H10A C110 H10B . . 109.5 ?
C109 C110 H10C . . 109.5 ?
H10A C110 H10C . . 109.5 ?
H10B C110 H10C . . 109.5 ?
C109 C111 H11A . . 109.5 ?
C109 C111 H11B . . 109.5 ?
H11A C111 H11B . . 109.5 ?
C109 C111 H11C . . 109.4 ?
H11A C111 H11C . . 109.5 ?
H11B C111 H11C . . 109.5 ?
C109 C112 H12A . . 109.5 ?
C109 C112 H12B . . 109.4 ?
H12A C112 H12B . . 109.5 ?
C109 C112 H12C . . 109.5 ?
H12A C112 H12C . . 109.5 ?
H12B C112 H12C . . 109.5 ?
C116 C113 C96 . . 107.(2) ?
C116 C113 C114 . . 116.(2) ?
C96 C113 C114 . . 115.7(18) ?
C116 C113 C115 . . 107.(2) ?
C96 C113 C115 . . 106.(2) ?
C114 C113 C115 . . 105.(2) ?
C119 C117 C102 . . 108.0(14) ?
C119 C117 C118 . . 109.7(14) ?
C102 C117 C118 . . 108.1(14) ?
C119 C117 C120 . . 111.6(14) ?
C102 C117 C120 . . 113.3(13) ?
C118 C117 C120 . . 106.1(14) ?
C117 C118 H18A . . 109.5 ?
C117 C118 H18B . . 109.5 ?
H18A C118 H18B . . 109.5 ?
C117 C118 H18C . . 109.5 ?
H18A C118 H18C . . 109.5 ?
H18B C118 H18C . . 109.5 ?
C117 C119 H19A . . 109.5 ?
C117 C119 H19B . . 109.5 ?
H19A C119 H19B . . 109.5 ?
C117 C119 H19C . . 109.5 ?
H19A C119 H19C . . 109.5 ?
H19B C119 H19C . . 109.5 ?
C117 C120 H20A . . 109.5 ?
C117 C120 H20B . . 109.5 ?
H20A C120 H20B . . 109.5 ?
C117 C120 H20C . . 109.5 ?
H20A C120 H20C . . 109.5 ?
H20B C120 H20C . . 109.5 ?
C122 C121 C85 . . 114.0(16) ?
C122 C121 C123 . . 108.3(17) ?
C85 C121 C123 . . 111.3(18) ?
C122 C121 C124 . . 110.9(17) ?
C85 C121 C124 . . 101.(2) ?
C123 C121 C124 . . 111.0(18) ?
C121 C122 H22A . . 109.5 ?
C121 C122 H22B . . 109.5 ?
H22A C122 H22B . . 109.5 ?
C121 C122 H22C . . 109.5 ?
H22A C122 H22C . . 109.5 ?
H22B C122 H22C . . 109.5 ?
C121 C123 H23A . . 109.5 ?
C121 C123 H23B . . 109.5 ?
H23A C123 H23B . . 109.5 ?
C121 C123 H23C . . 109.5 ?
H23A C123 H23C . . 109.5 ?
H23B C123 H23C . . 109.5 ?
C121 C124 H24A . . 109.5 ?
C121 C124 H24B . . 109.5 ?
H24A C124 H24B . . 109.5 ?
C121 C124 H24C . . 109.5 ?
H24A C124 H24C . . 109.5 ?
H24B C124 H24C . . 109.5 ?
C126 C125 C127 . . 120.0(8) ?
C126 C125 C64 . . 114.6(9) ?
C127 C125 C64 . . 125.2(9) ?
C130 C126 C125 . . 119.8(9) ?
C130 C126 C187 . . 117.1(8) ?
C125 C126 C187 . . 123.1(9) ?
C125 C127 C128 . . 117.7(9) ?
C125 C127 C131 . . 124.2(8) ?
C128 C127 C131 . . 118.0(9) ?
C129 C128 C127 . . 121.4(9) ?
C129 C128 C137 . . 119.1(8) ?
C127 C128 C137 . . 119.3(9) ?
C128 C129 C130 . . 118.1(9) ?
C128 C129 C143 . . 120.3(8) ?
C130 C129 C143 . . 121.6(9) ?
C126 C130 C129 . . 121.7(9) ?
C126 C130 H130 . . 119.2 ?
C129 C130 H130 . . 119.2 ?
C132 C131 C136 . . 118.8(9) ?
C132 C131 C127 . . 122.9(10) ?
C136 C131 C127 . . 118.3(9) ?
C131 C132 C133 . . 122.8(10) ?
C131 C132 H132 . . 118.6 ?
C133 C132 H132 . . 118.6 ?
C134 C133 C132 . . 118.2(10) ?
C134 C133 C167 . . 122.1(10) ?
C132 C133 C167 . . 119.7(11) ?
C133 C134 C135 . . 121.1(10) ?
C133 C134 H134 . . 119.4 ?
C135 C134 H134 . . 119.4 ?
C134 C135 C136 . . 120.9(10) ?
C134 C135 C149 . . 121.2(9) ?
C136 C135 C149 . . 117.8(9) ?
C138 C136 C135 . . 120.9(9) ?
C138 C136 C131 . . 121.3(9) ?
C135 C136 C131 . . 117.6(9) ?
C138 C137 C142 . . 120.3(8) ?
C138 C137 C128 . . 120.4(8) ?
C142 C137 C128 . . 119.2(8) ?
C136 C138 C137 . . 120.0(9) ?
C136 C138 C139 . . 120.5(8) ?
C137 C138 C139 . . 119.4(8) ?
C138 C139 C140 . . 120.9(8) ?
C138 C139 C154 . . 119.3(8) ?
C140 C139 C154 . . 119.8(8) ?
C141 C140 C155 . . 119.4(8) ?
C141 C140 C139 . . 119.6(8) ?
C155 C140 C139 . . 120.9(8) ?
C161 C141 C140 . . 120.5(8) ?
C161 C141 C142 . . 120.0(8) ?
C140 C141 C142 . . 119.5(8) ?
C141 C142 C144 . . 119.8(8) ?
C141 C142 C137 . . 120.0(8) ?
C144 C142 C137 . . 120.2(8) ?
C144 C143 C148 . . 118.7(8) ?
C144 C143 C129 . . 118.7(9) ?
C148 C143 C129 . . 122.6(9) ?
C145 C144 C143 . . 119.6(8) ?
C145 C144 C142 . . 120.6(8) ?
C143 C144 C142 . . 119.7(8) ?
C144 C145 C146 . . 119.9(9) ?
C144 C145 C166 . . 119.2(8) ?
C146 C145 C166 . . 120.9(8) ?
C145 C146 C147 . . 121.1(8) ?
C145 C146 H146 . . 119.4 ?
C147 C146 H146 . . 119.4 ?
C148 C147 C146 . . 118.3(8) ?
C148 C147 C183 . . 122.9(8) ?
C146 C147 C183 . . 118.6(8) ?
C147 C148 C143 . . 121.9(9) ?
C147 C148 H148 . . 119.0 ?
C143 C148 H148 . . 119.0 ?
C154 C149 C150 . . 118.7(10) ?
C154 C149 C135 . . 120.9(8) ?
C150 C149 C135 . . 120.3(9) ?
C151 C150 C149 . . 120.3(10) ?
C151 C150 H150 . . 119.9 ?
C149 C150 H150 . . 119.9 ?
C152 C151 C150 . . 120.3(9) ?
C152 C151 C171 . . 119.6(11) ?
C150 C151 C171 . . 120.1(10) ?
C151 C152 C153 . . 122.6(10) ?
C151 C152 H152 . . 118.7 ?
C153 C152 H152 . . 118.7 ?
C154 C153 C152 . . 116.4(9) ?
C154 C153 C156 . . 120.9(8) ?
C152 C153 C156 . . 122.7(9) ?
C149 C154 C153 . . 121.6(9) ?
C149 C154 C139 . . 120.1(9) ?
C153 C154 C139 . . 118.3(8) ?
C160 C155 C156 . . 120.9(8) ?
C160 C155 C140 . . 119.8(8) ?
C156 C155 C140 . . 119.2(9) ?
C155 C156 C153 . . 120.6(9) ?
C155 C156 C157 . . 117.3(9) ?
C153 C156 C157 . . 121.9(9) ?
C158 C157 C156 . . 122.6(9) ?
C158 C157 H157 . . 118.7 ?
C156 C157 H157 . . 118.7 ?
C159 C158 C157 . . 118.2(10) ?
C159 C158 C175 . . 120.1(10) ?
C157 C158 C175 . . 121.7(10) ?
C158 C159 C160 . . 123.4(10) ?
C158 C159 H159 . . 118.3 ?
C160 C159 H159 . . 118.3 ?
C155 C160 C159 . . 117.2(8) ?
C155 C160 C162 . . 121.4(8) ?
C159 C160 C162 . . 121.4(8) ?
C141 C161 C166 . . 121.5(8) ?
C141 C161 C162 . . 121.4(8) ?
C166 C161 C162 . . 117.0(8) ?
C163 C162 C161 . . 119.9(8) ?
C163 C162 C160 . . 123.0(8) ?
C161 C162 C160 . . 117.1(7) ?
C164 C163 C162 . . 121.9(9) ?
C164 C163 H163 . . 119.1 ?
C162 C163 H163 . . 119.1 ?
C165 C164 C163 . . 118.2(8) ?
C165 C164 C179 . . 121.4(8) ?
C163 C164 C179 . . 120.4(9) ?
C164 C165 C166 . . 121.5(8) ?
C164 C165 H165 . . 119.2 ?
C166 C165 H165 . . 119.2 ?
C165 C166 C161 . . 121.1(8) ?
C165 C166 C145 . . 121.4(8) ?
C161 C166 C145 . . 117.5(8) ?
C168 C167 C133 . . 108.5(15) ?
C168 C167 C170 . . 107.2(16) ?
C133 C167 C170 . . 114.5(15) ?
C168 C167 C169 . . 111.9(17) ?
C133 C167 C169 . . 109.0(18) ?
C170 C167 C169 . . 105.8(17) ?
C167 C168 H68A . . 109.5 ?
C167 C168 H68B . . 109.5 ?
H68A C168 H68B . . 109.5 ?
C167 C168 H68C . . 109.5 ?
H68A C168 H68C . . 109.5 ?
H68B C168 H68C . . 109.5 ?
C167 C169 H69A . . 109.5 ?
C167 C169 H69B . . 109.5 ?
H69A C169 H69B . . 109.5 ?
C167 C169 H69C . . 109.5 ?
H69A C169 H69C . . 109.5 ?
H69B C169 H69C . . 109.5 ?
C167 C170 H70A . . 109.5 ?
C167 C170 H70B . . 109.5 ?
H70A C170 H70B . . 109.5 ?
C167 C170 H70C . . 109.5 ?
H70A C170 H70C . . 109.5 ?
H70B C170 H70C . . 109.5 ?
C172 C171 C173 . . 113.9(12) ?
C172 C171 C151 . . 111.6(11) ?
C173 C171 C151 . . 108.4(12) ?
C172 C171 C174 . . 106.7(12) ?
C173 C171 C174 . . 106.6(11) ?
C151 C171 C174 . . 109.6(10) ?
C171 C172 H72A . . 109.5 ?
C171 C172 H72B . . 109.5 ?
H72A C172 H72B . . 109.5 ?
C171 C172 H72C . . 109.5 ?
H72A C172 H72C . . 109.5 ?
H72B C172 H72C . . 109.5 ?
C171 C173 H73A . . 109.5 ?
C171 C173 H73B . . 109.5 ?
H73A C173 H73B . . 109.5 ?
C171 C173 H73C . . 109.5 ?
H73A C173 H73C . . 109.5 ?
H73B C173 H73C . . 109.5 ?
C171 C174 H74A . . 109.5 ?
C171 C174 H74B . . 109.5 ?
H74A C174 H74B . . 109.5 ?
C171 C174 H74C . . 109.5 ?
H74A C174 H74C . . 109.5 ?
H74B C174 H74C . . 109.5 ?
C158 C175 C177 . . 110.0(11) ?
C158 C175 C176 . . 112.6(11) ?
C177 C175 C176 . . 107.9(12) ?
C158 C175 C178 . . 109.5(11) ?
C177 C175 C178 . . 109.0(12) ?
C176 C175 C178 . . 107.9(11) ?
C175 C176 H76A . . 109.5 ?
C175 C176 H76B . . 109.5 ?
H76A C176 H76B . . 109.5 ?
C175 C176 H76C . . 109.5 ?
H76A C176 H76C . . 109.5 ?
H76B C176 H76C . . 109.5 ?
C175 C177 H77A . . 109.5 ?
C175 C177 H77B . . 109.5 ?
H77A C177 H77B . . 109.5 ?
C175 C177 H77C . . 109.5 ?
H77A C177 H77C . . 109.5 ?
H77B C177 H77C . . 109.5 ?
C175 C178 H78A . . 109.5 ?
C175 C178 H78B . . 109.5 ?
H78A C178 H78B . . 109.5 ?
C175 C178 H78C . . 109.5 ?
H78A C178 H78C . . 109.5 ?
H78B C178 H78C . . 109.5 ?
C164 C179 C182 . . 113.3(8) ?
C164 C179 C181 . . 111.8(9) ?
C182 C179 C181 . . 108.2(9) ?
C164 C179 C180 . . 107.2(8) ?
C182 C179 C180 . . 106.6(9) ?
C181 C179 C180 . . 109.6(9) ?
C179 C180 H80A . . 109.5 ?
C179 C180 H80B . . 109.5 ?
H80A C180 H80B . . 109.5 ?
C179 C180 H80C . . 109.5 ?
H80A C180 H80C . . 109.5 ?
H80B C180 H80C . . 109.5 ?
C179 C181 H81A . . 109.5 ?
C179 C181 H81B . . 109.5 ?
H81A C181 H81B . . 109.5 ?
C179 C181 H81C . . 109.5 ?
H81A C181 H81C . . 109.5 ?
H81B C181 H81C . . 109.5 ?
C179 C182 H82A . . 109.5 ?
C179 C182 H82B . . 109.5 ?
H82A C182 H82B . . 109.5 ?
C179 C182 H82C . . 109.5 ?
H82A C182 H82C . . 109.5 ?
H82B C182 H82C . . 109.5 ?
C184 C183 C185 . . 112.2(9) ?
C184 C183 C147 . . 108.8(9) ?
C185 C183 C147 . . 109.3(9) ?
C184 C183 C186 . . 108.9(9) ?
C185 C183 C186 . . 106.9(9) ?
C147 C183 C186 . . 110.7(8) ?
C183 C184 H84A . . 109.5 ?
C183 C184 H84B . . 109.5 ?
H84A C184 H84B . . 109.5 ?
C183 C184 H84C . . 109.5 ?
H84A C184 H84C . . 109.5 ?
H84B C184 H84C . . 109.5 ?
C183 C185 H85A . . 109.5 ?
C183 C185 H85B . . 109.5 ?
H85A C185 H85B . . 109.5 ?
C183 C185 H85C . . 109.5 ?
H85A C185 H85C . . 109.5 ?
H85B C185 H85C . . 109.5 ?
C183 C186 H86A . . 109.5 ?
C183 C186 H86B . . 109.5 ?
H86A C186 H86B . . 109.5 ?
C183 C186 H86C . . 109.5 ?
H86A C186 H86C . . 109.5 ?
H86B C186 H86C . . 109.5 ?
C192 C187 C188 . . 121.3(8) ?
C192 C187 C126 . . 119.2(8) ?
C188 C187 C126 . . 119.2(8) ?
C187 C188 C189 . . 119.7(8) ?
C187 C188 C1 . . 114.5(8) ?
C189 C188 C1 . . 125.7(8) ?
C190 C189 C188 . . 118.1(7) ?
C190 C189 C193 . . 119.9(7) ?
C188 C189 C193 . . 122.0(8) ?
C191 C190 C189 . . 121.0(7) ?
C191 C190 C199 . . 118.7(7) ?
C189 C190 C199 . . 120.3(7) ?
C190 C191 C192 . . 118.5(7) ?
C190 C191 C205 . . 121.8(7) ?
C192 C191 C205 . . 119.6(7) ?
C187 C192 C191 . . 120.8(8) ?
C187 C192 H192 . . 119.6 ?
C191 C192 H192 . . 119.6 ?
C198 C193 C194 . . 116.9(8) ?
C198 C193 C189 . . 119.5(8) ?
C194 C193 C189 . . 123.5(9) ?
C195 C194 C193 . . 122.9(10) ?
C195 C194 H194 . . 118.6 ?
C193 C194 H194 . . 118.6 ?
C194 C195 C196 . . 118.1(10) ?
C194 C195 C229 . . 124.0(11) ?
C196 C195 C229 . . 117.9(10) ?
C197 C196 C195 . . 121.0(10) ?
C197 C196 H196 . . 119.5 ?
C195 C196 H196 . . 119.5 ?
C196 C197 C198 . . 122.7(11) ?
C196 C197 C211 . . 120.4(10) ?
C198 C197 C211 . . 116.9(10) ?
C197 C198 C200 . . 121.7(9) ?
C197 C198 C193 . . 118.3(9) ?
C200 C198 C193 . . 120.1(8) ?
C204 C199 C200 . . 119.5(7) ?
C204 C199 C190 . . 120.8(7) ?
C200 C199 C190 . . 119.7(7) ?
C199 C200 C198 . . 120.4(8) ?
C199 C200 C201 . . 118.8(8) ?
C198 C200 C201 . . 120.8(8) ?
C202 C201 C200 . . 119.9(9) ?
C202 C201 C216 . . 120.6(9) ?
C200 C201 C216 . . 119.5(9) ?
C203 C202 C201 . . 121.4(9) ?
C203 C202 C217 . . 118.8(9) ?
C201 C202 C217 . . 119.8(9) ?
C202 C203 C204 . . 119.0(8) ?
C202 C203 C223 . . 120.3(8) ?
C204 C203 C223 . . 120.7(8) ?
C203 C204 C199 . . 121.3(7) ?
C203 C204 C206 . . 119.2(7) ?
C199 C204 C206 . . 119.5(7) ?
C210 C205 C206 . . 118.5(7) ?
C210 C205 C191 . . 122.4(7) ?
C206 C205 C191 . . 119.1(7) ?
C205 C206 C207 . . 119.7(7) ?
C205 C206 C204 . . 120.1(7) ?
C207 C206 C204 . . 120.1(7) ?
C208 C207 C228 . . 120.7(8) ?
C208 C207 C206 . . 119.1(8) ?
C228 C207 C206 . . 120.1(8) ?
C209 C208 C207 . . 121.9(8) ?
C209 C208 H208 . . 119.1 ?
C207 C208 H208 . . 119.1 ?
C208 C209 C210 . . 116.5(8) ?
C208 C209 C245 . . 122.5(8) ?
C210 C209 C245 . . 121.0(8) ?
C205 C210 C209 . . 124.1(8) ?
C205 C210 H210 . . 117.9 ?
C209 C210 H210 . . 117.9 ?
C212 C211 C216 . . 120.0 ?
C212 C211 C197 . . 119.0(7) ?
C216 C211 C197 . . 121.0(7) ?
C213 C212 C211 . . 120.0 ?
C213 C212 H212 . . 120.0 ?
C211 C212 H212 . . 120.0 ?
C212 C213 C214 . . 120.0 ?
C212 C213 C233 . . 127.(2) ?
C214 C213 C233 . . 113.(2) ?
C213 C214 C215 . . 120.0 ?
C213 C214 H214 . . 120.0 ?
C215 C214 H214 . . 120.0 ?
C216 C215 C214 . . 120.0 ?
C216 C215 C218 . . 120.4(7) ?
C214 C215 C218 . . 119.6(7) ?
C215 C216 C211 . . 120.0 ?
C215 C216 C201 . . 119.9(7) ?
C211 C216 C201 . . 120.0(7) ?
C218 C217 C222 . . 120.0 ?
C218 C217 C202 . . 119.2(7) ?
C222 C217 C202 . . 120.6(7) ?
C219 C218 C217 . . 120.0 ?
C219 C218 C215 . . 120.0(7) ?
C217 C218 C215 . . 120.0(7) ?
C220 C219 C218 . . 120.0 ?
C220 C219 H219 . . 120.0 ?
C218 C219 H219 . . 120.0 ?
C219 C220 C221 . . 120.0 ?
C219 C220 C237 . . 116.(3) ?
C221 C220 C237 . . 119.(3) ?
C220 C221 C222 . . 120.0 ?
C220 C221 H221 . . 120.0 ?
C222 C221 H221 . . 120.0 ?
C221 C222 C217 . . 120.0 ?
C221 C222 C224 . . 120.4(7) ?
C217 C222 C224 . . 119.6(7) ?
C224 C223 C228 . . 119.9(9) ?
C224 C223 C203 . . 121.2(10) ?
C228 C223 C203 . . 118.9(8) ?
C225 C224 C223 . . 120.8(11) ?
C225 C224 C222 . . 120.0(10) ?
C223 C224 C222 . . 119.2(10) ?
C226 C225 C224 . . 121.3(11) ?
C226 C225 H225 . . 119.4 ?
C224 C225 H225 . . 119.4 ?
C225 C226 C227 . . 118.3(10) ?
C225 C226 C241 . . 119.1(10) ?
C227 C226 C241 . . 122.6(11) ?
C226 C227 C228 . . 122.9(10) ?
C226 C227 H227 . . 118.5 ?
C228 C227 H227 . . 118.5 ?
C227 C228 C207 . . 122.7(9) ?
C227 C228 C223 . . 116.7(9) ?
C207 C228 C223 . . 120.7(8) ?
C195 C229 C231 . . 109.2(13) ?
C195 C229 C232 . . 112.4(13) ?
C231 C229 C232 . . 118.3(15) ?
C195 C229 C230 . . 107.9(13) ?
C231 C229 C230 . . 103.8(14) ?
C232 C229 C230 . . 104.2(14) ?
C229 C230 H30A . . 109.5 ?
C229 C230 H30B . . 109.5 ?
H30A C230 H30B . . 109.5 ?
C229 C230 H30C . . 109.5 ?
H30A C230 H30C . . 109.5 ?
H30B C230 H30C . . 109.5 ?
C229 C231 H31A . . 109.5 ?
C229 C231 H31B . . 109.5 ?
H31A C231 H31B . . 109.5 ?
C229 C231 H31C . . 109.5 ?
H31A C231 H31C . . 109.5 ?
H31B C231 H31C . . 109.5 ?
C229 C232 H32A . . 109.5 ?
C229 C232 H32B . . 109.5 ?
H32A C232 H32B . . 109.5 ?
C229 C232 H32C . . 109.5 ?
H32A C232 H32C . . 109.5 ?
H32B C232 H32C . . 109.5 ?
C244 C241 C242 . . 111.6(12) ?
C244 C241 C226 . . 109.8(11) ?
C242 C241 C226 . . 107.1(11) ?
C244 C241 C243 . . 106.4(12) ?
C242 C241 C243 . . 111.1(12) ?
C226 C241 C243 . . 110.8(12) ?
C241 C242 H42A . . 109.5 ?
C241 C242 H42B . . 109.5 ?
H42A C242 H42B . . 109.5 ?
C241 C242 H42C . . 109.5 ?
H42A C242 H42C . . 109.5 ?
H42B C242 H42C . . 109.5 ?
C241 C243 H43A . . 109.5 ?
C241 C243 H43B . . 109.5 ?
H43A C243 H43B . . 109.5 ?
C241 C243 H43C . . 109.5 ?
H43A C243 H43C . . 109.5 ?
H43B C243 H43C . . 109.5 ?
C241 C244 H44D . . 109.5 ?
C241 C244 H44E . . 109.5 ?
H44D C244 H44E . . 109.5 ?
C241 C244 H44F . . 109.5 ?
H44D C244 H44F . . 109.5 ?
H44E C244 H44F . . 109.5 ?
C209 C245 C248 . . 113.1(10) ?
C209 C245 C246 . . 110.7(10) ?
C248 C245 C246 . . 107.1(11) ?
C209 C245 C247 . . 109.7(10) ?
C248 C245 C247 . . 108.7(11) ?
C246 C245 C247 . . 107.3(10) ?
C245 C246 H46A . . 109.5 ?
C245 C246 H46B . . 109.5 ?
H46A C246 H46B . . 109.5 ?
C245 C246 H46C . . 109.5 ?
H46A C246 H46C . . 109.5 ?
H46B C246 H46C . . 109.5 ?
C245 C247 H47A . . 109.5 ?
C245 C247 H47B . . 109.5 ?
H47A C247 H47B . . 109.5 ?
C245 C247 H47C . . 109.5 ?
H47A C247 H47C . . 109.5 ?
H47B C247 H47C . . 109.5 ?
C245 C248 H48D . . 109.5 ?
C245 C248 H48E . . 109.5 ?
H48D C248 H48E . . 109.5 ?
C245 C248 H48F . . 109.5 ?
H48D C248 H48F . . 109.5 ?
H48E C248 H48F . . 109.5 ?
C250 C249 Cl1 . . 108.(3) ?
C250 C249 H4S1 . . 110.0 ?
Cl1 C249 H4S1 . . 110.0 ?
C250 C249 H4S2 . . 110.0 ?
Cl1 C249 H4S2 . . 110.0 ?
H4S1 C249 H4S2 . . 108.4 ?
C249 C250 Cl2 . . 111.(3) ?
C249 C250 H5S1 . . 109.5 ?
Cl2 C250 H5S1 . . 109.5 ?
C249 C250 H5S2 . . 109.5 ?
Cl2 C250 H5S2 . . 109.5 ?
H5S1 C250 H5S2 . . 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.365(14) ?
C1 C2 . 1.451(14) ?
C1 C188 . 1.483(13) ?
C2 C3 . 1.343(14) ?
C2 C63 . 1.479(14) ?
C3 C4 . 1.413(15) ?
C3 H3 . 0.93 ?
C4 C5 . 1.415(15) ?
C4 C7 . 1.462(16) ?
C5 C6 . 1.398(14) ?
C5 C13 . 1.451(14) ?
C6 H6 . 0.93 ?
C7 C8 . 1.367(19) ?
C7 C12 . 1.391(16) ?
C8 C9 . 1.40(2) ?
C8 H8 . 0.93 ?
C9 C10 . 1.42(2) ?
C9 C43 . 1.547(17) ?
C10 C11 . 1.39(2) ?
C10 H10 . 0.93 ?
C11 C12 . 1.436(16) ?
C11 C25 . 1.449(17) ?
C12 C14 . 1.424(15) ?
C13 C14 . 1.432(14) ?
C13 C18 . 1.440(15) ?
C14 C15 . 1.395(14) ?
C15 C16 . 1.416(14) ?
C15 C30 . 1.441(14) ?
C16 C17 . 1.423(13) ?
C16 C31 . 1.453(13) ?
C17 C37 . 1.423(14) ?
C17 C18 . 1.443(14) ?
C18 C20 . 1.493(12) ?
C19 C20 . 1.39 ?
C19 C24 . 1.39 ?
C19 H19 . 0.93 ?
C20 C21 . 1.39 ?
C21 C22 . 1.39 ?
C21 C42 . 1.460(12) ?
C22 C23 . 1.39 ?
C22 H22 . 0.93 ?
C23 C24 . 1.39 ?
C23 C59 . 1.559(13) ?
C24 H24 . 0.93 ?
C25 C30 . 1.387(16) ?
C25 C26 . 1.398(17) ?
C26 C27 . 1.368(18) ?
C26 H26 . 0.93 ?
C27 C28 . 1.356(18) ?
C27 C47 . 1.533(14) ?
C28 C29 . 1.419(17) ?
C28 H28 . 0.93 ?
C29 C32 . 1.429(16) ?
C29 C30 . 1.439(15) ?
C31 C36 . 1.388(14) ?
C31 C32 . 1.409(14) ?
C32 C33 . 1.398(15) ?
C33 C34 . 1.404(16) ?
C33 H33 . 0.93 ?
C34 C35 . 1.388(15) ?
C34 C51 . 1.532(12) ?
C35 C36 . 1.396(14) ?
C35 H35 . 0.93 ?
C36 C38 . 1.482(14) ?
C37 C38 . 1.407(13) ?
C37 C42 . 1.444(14) ?
C38 C39 . 1.387(14) ?
C39 C40 . 1.393(15) ?
C39 H39 . 0.93 ?
C40 C41 . 1.376(15) ?
C40 C55 . 1.531(12) ?
C41 C42 . 1.357(15) ?
C41 H41 . 0.93 ?
C43 C44 . 1.531(19) ?
C43 C45 . 1.534(18) ?
C47 C48 . 1.535(16) ?
C47 C49 . 1.545(17) ?
C47 C50 . 1.555(15) ?
C48 H48A . 0.96 ?
C48 H48B . 0.96 ?
C48 H48C . 0.96 ?
C49 H49A . 0.96 ?
C49 H49B . 0.96 ?
C49 H49C . 0.96 ?
C50 H50A . 0.96 ?
C50 H50B . 0.96 ?
C50 H50C . 0.96 ?
C51 C53 . 1.530(15) ?
C51 C54 . 1.542(14) ?
C51 C52 . 1.562(15) ?
C52 H52A . 0.96 ?
C52 H52B . 0.96 ?
C52 H52C . 0.96 ?
C53 H53A . 0.96 ?
C53 H53B . 0.96 ?
C53 H53C . 0.96 ?
C54 H54A . 0.96 ?
C54 H54B . 0.96 ?
C54 H54C . 0.96 ?
C55 C58 . 1.526(16) ?
C55 C56 . 1.569(15) ?
C55 C57 . 1.561(15) ?
C56 H56A . 0.96 ?
C56 H56B . 0.96 ?
C56 H56C . 0.96 ?
C57 H57A . 0.96 ?
C57 H57B . 0.96 ?
C57 H57C . 0.96 ?
C58 H58A . 0.96 ?
C58 H58B . 0.96 ?
C58 H58C . 0.96 ?
C59 C61 . 1.538(16) ?
C59 C60 . 1.554(16) ?
C59 C62 . 1.563(16) ?
C60 H60A . 0.96 ?
C60 H60B . 0.96 ?
C60 H60C . 0.96 ?
C62 H62A . 0.96 ?
C62 H62B . 0.96 ?
C62 H62C . 0.96 ?
C61 H61A . 0.96 ?
C61 H61B . 0.96 ?
C61 H61C . 0.96 ?
C63 C68 . 1.375(13) ?
C63 C64 . 1.410(13) ?
C64 C65 . 1.414(13) ?
C64 C125 . 1.536(12) ?
C65 C66 . 1.400(12) ?
C65 C69 . 1.457(12) ?
C66 C67 . 1.426(13) ?
C66 C75 . 1.474(12) ?
C67 C68 . 1.378(14) ?
C67 C81 . 1.445(14) ?
C68 H68 . 0.93 ?
C69 C70 . 1.414(13) ?
C69 C74 . 1.434(12) ?
C70 C71 . 1.355(13) ?
C70 H70 . 0.93 ?
C71 C72 . 1.403(14) ?
C71 C105 . 1.533(11) ?
C72 C73 . 1.412(13) ?
C72 H72 . 0.93 ?
C73 C74 . 1.404(12) ?
C73 C87 . 1.440(13) ?
C74 C76 . 1.425(11) ?
C75 C80 . 1.410(12) ?
C75 C76 . 1.411(11) ?
C76 C77 . 1.434(11) ?
C77 C78 . 1.399(12) ?
C77 C92 . 1.432(12) ?
C78 C79 . 1.406(12) ?
C78 C93 . 1.444(13) ?
C79 C80 . 1.403(12) ?
C79 C99 . 1.429(13) ?
C80 C82 . 1.448(13) ?
C81 C86 . 1.379(16) ?
C81 C82 . 1.411(15) ?
C82 C83 . 1.409(13) ?
C83 C84 . 1.370(17) ?
C83 C104 . 1.475(15) ?
C84 C85 . 1.36(2) ?
C84 H84 . 0.93 ?
C85 C86 . 1.441(19) ?
C85 C121 . 1.540(16) ?
C86 H86 . 0.93 ?
C87 C92 . 1.407(12) ?
C87 C88 . 1.408(13) ?
C88 C89 . 1.406(15) ?
C88 H88 . 0.93 ?
C89 C90 . 1.374(15) ?
C89 C109 . 1.516(13) ?
C90 C91 . 1.419(14) ?
C90 H90 . 0.93 ?
C91 C94 . 1.401(13) ?
C91 C92 . 1.437(13) ?
C93 C94 . 1.392(13) ?
C93 C98 . 1.416(13) ?
C94 C95 . 1.421(14) ?
C95 C96 . 1.381(16) ?
C95 H95 . 0.93 ?
C96 C97 . 1.373(17) ?
C96 C113 . 1.536(14) ?
C97 C98 . 1.393(15) ?
C97 H97 . 0.93 ?
C98 C100 . 1.441(15) ?
C99 C104 . 1.397(14) ?
C99 C100 . 1.449(14) ?
C100 C101 . 1.419(15) ?
C101 C102 . 1.350(17) ?
C101 H101 . 0.93 ?
C102 C103 . 1.446(17) ?
C102 C117 . 1.540(14) ?
C103 C104 . 1.386(15) ?
C103 H103 . 0.93 ?
C105 C108 . 1.534(15) ?
C105 C106 . 1.541(14) ?
C105 C107 . 1.550(15) ?
C106 H06A . 0.96 ?
C106 H06B . 0.96 ?
C106 H06C . 0.96 ?
C107 H07A . 0.96 ?
C107 H07B . 0.96 ?
C107 H07C . 0.96 ?
C108 H08A . 0.96 ?
C108 H08B . 0.96 ?
C108 H08C . 0.96 ?
C109 C112 . 1.538(17) ?
C109 C111 . 1.546(17) ?
C109 C110 . 1.588(17) ?
C110 H10A . 0.96 ?
C110 H10B . 0.96 ?
C110 H10C . 0.96 ?
C111 H11A . 0.96 ?
C111 H11B . 0.96 ?
C111 H11C . 0.96 ?
C112 H12A . 0.96 ?
C112 H12B . 0.96 ?
C112 H12C . 0.96 ?
C113 C116 . 1.528(18) ?
C113 C114 . 1.539(18) ?
C113 C115 . 1.575(18) ?
C117 C119 . 1.535(16) ?
C117 C118 . 1.550(16) ?
C117 C120 . 1.552(15) ?
C118 H18A . 0.96 ?
C118 H18B . 0.96 ?
C118 H18C . 0.96 ?
C119 H19A . 0.96 ?
C119 H19B . 0.96 ?
C119 H19C . 0.96 ?
C120 H20A . 0.96 ?
C120 H20B . 0.96 ?
C120 H20C . 0.96 ?
C121 C122 . 1.522(17) ?
C121 C123 . 1.547(17) ?
C121 C124 . 1.548(17) ?
C122 H22A . 0.96 ?
C122 H22B . 0.96 ?
C122 H22C . 0.96 ?
C123 H23A . 0.96 ?
C123 H23B . 0.96 ?
C123 H23C . 0.96 ?
C124 H24A . 0.96 ?
C124 H24B . 0.96 ?
C124 H24C . 0.96 ?
C125 C126 . 1.395(14) ?
C125 C127 . 1.413(14) ?
C126 C130 . 1.384(13) ?
C126 C187 . 1.513(13) ?
C127 C128 . 1.415(13) ?
C127 C131 . 1.474(14) ?
C128 C129 . 1.382(13) ?
C128 C137 . 1.462(13) ?
C129 C130 . 1.395(13) ?
C129 C143 . 1.462(13) ?
C130 H130 . 0.93 ?
C131 C132 . 1.385(14) ?
C131 C136 . 1.425(15) ?
C132 C133 . 1.397(15) ?
C132 H132 . 0.93 ?
C133 C134 . 1.371(17) ?
C133 C167 . 1.549(13) ?
C134 C135 . 1.395(15) ?
C134 H134 . 0.93 ?
C135 C136 . 1.417(14) ?
C135 C149 . 1.469(15) ?
C136 C138 . 1.401(13) ?
C137 C138 . 1.398(13) ?
C137 C142 . 1.439(12) ?
C138 C139 . 1.419(13) ?
C139 C140 . 1.427(12) ?
C139 C154 . 1.443(13) ?
C140 C141 . 1.417(12) ?
C140 C155 . 1.432(13) ?
C141 C161 . 1.391(12) ?
C141 C142 . 1.423(12) ?
C142 C144 . 1.420(13) ?
C143 C144 . 1.419(13) ?
C143 C148 . 1.422(14) ?
C144 C145 . 1.386(13) ?
C145 C146 . 1.404(14) ?
C145 C166 . 1.480(13) ?
C146 C147 . 1.415(14) ?
C146 H146 . 0.93 ?
C147 C148 . 1.368(13) ?
C147 C183 . 1.536(12) ?
C148 H148 . 0.93 ?
C149 C154 . 1.375(14) ?
C149 C150 . 1.435(14) ?
C150 C151 . 1.375(16) ?
C150 H150 . 0.93 ?
C151 C152 . 1.355(15) ?
C151 C171 . 1.554(12) ?
C152 C153 . 1.418(14) ?
C152 H152 . 0.93 ?
C153 C154 . 1.430(14) ?
C153 C156 . 1.436(14) ?
C155 C160 . 1.388(13) ?
C155 C156 . 1.402(13) ?
C156 C157 . 1.426(15) ?
C157 C158 . 1.362(15) ?
C157 H157 . 0.93 ?
C158 C159 . 1.342(14) ?
C158 C175 . 1.526(13) ?
C159 C160 . 1.430(14) ?
C159 H159 . 0.93 ?
C160 C162 . 1.453(12) ?
C161 C166 . 1.422(12) ?
C161 C162 . 1.428(12) ?
C162 C163 . 1.405(12) ?
C163 C164 . 1.389(13) ?
C163 H163 . 0.93 ?
C164 C165 . 1.387(13) ?
C164 C179 . 1.511(12) ?
C165 C166 . 1.388(13) ?
C165 H165 . 0.93 ?
C167 C168 . 1.528(17) ?
C167 C170 . 1.552(16) ?
C167 C169 . 1.561(17) ?
C168 H68A . 0.96 ?
C168 H68B . 0.96 ?
C168 H68C . 0.96 ?
C169 H69A . 0.96 ?
C169 H69B . 0.96 ?
C169 H69C . 0.96 ?
C170 H70A . 0.96 ?
C170 H70B . 0.96 ?
C170 H70C . 0.96 ?
C171 C172 . 1.534(15) ?
C171 C173 . 1.545(15) ?
C171 C174 . 1.570(14) ?
C172 H72A . 0.96 ?
C172 H72B . 0.96 ?
C172 H72C . 0.96 ?
C173 H73A . 0.96 ?
C173 H73B . 0.96 ?
C173 H73C . 0.96 ?
C174 H74A . 0.96 ?
C174 H74B . 0.96 ?
C174 H74C . 0.96 ?
C175 C177 . 1.542(15) ?
C175 C176 . 1.545(14) ?
C175 C178 . 1.553(15) ?
C176 H76A . 0.96 ?
C176 H76B . 0.96 ?
C176 H76C . 0.96 ?
C177 H77A . 0.96 ?
C177 H77B . 0.96 ?
C177 H77C . 0.96 ?
C178 H78A . 0.96 ?
C178 H78B . 0.96 ?
C178 H78C . 0.96 ?
C179 C182 . 1.530(12) ?
C179 C181 . 1.536(12) ?
C179 C180 . 1.570(13) ?
C180 H80A . 0.96 ?
C180 H80B . 0.96 ?
C180 H80C . 0.96 ?
C181 H81A . 0.96 ?
C181 H81B . 0.96 ?
C181 H81C . 0.96 ?
C182 H82A . 0.96 ?
C182 H82B . 0.96 ?
C182 H82C . 0.96 ?
C183 C184 . 1.519(12) ?
C183 C185 . 1.523(13) ?
C183 C186 . 1.553(12) ?
C184 H84A . 0.96 ?
C184 H84B . 0.96 ?
C184 H84C . 0.96 ?
C185 H85A . 0.96 ?
C185 H85B . 0.96 ?
C185 H85C . 0.96 ?
C186 H86A . 0.96 ?
C186 H86B . 0.96 ?
C186 H86C . 0.96 ?
C187 C192 . 1.356(12) ?
C187 C188 . 1.385(12) ?
C188 C189 . 1.437(12) ?
C189 C190 . 1.402(12) ?
C189 C193 . 1.450(12) ?
C190 C191 . 1.403(11) ?
C190 C199 . 1.443(11) ?
C191 C192 . 1.425(11) ?
C191 C205 . 1.443(11) ?
C192 H192 . 0.93 ?
C193 C198 . 1.433(13) ?
C193 C194 . 1.427(14) ?
C194 C195 . 1.383(15) ?
C194 H194 . 0.93 ?
C195 C196 . 1.407(18) ?
C195 C229 . 1.521(13) ?
C196 C197 . 1.344(17) ?
C196 H196 . 0.93 ?
C197 C198 . 1.415(14) ?
C197 C211 . 1.511(14) ?
C198 C200 . 1.417(13) ?
C199 C204 . 1.418(11) ?
C199 C200 . 1.423(11) ?
C200 C201 . 1.431(14) ?
C201 C202 . 1.418(15) ?
C201 C216 . 1.444(11) ?
C202 C203 . 1.387(13) ?
C202 C217 . 1.481(12) ?
C203 C204 . 1.415(12) ?
C203 C223 . 1.449(14) ?
C204 C206 . 1.451(11) ?
C205 C210 . 1.371(12) ?
C205 C206 . 1.416(11) ?
C206 C207 . 1.423(12) ?
C207 C208 . 1.408(13) ?
C207 C228 . 1.414(13) ?
C208 C209 . 1.402(13) ?
C208 H208 . 0.93 ?
C209 C210 . 1.411(13) ?
C209 C245 . 1.520(12) ?
C210 H210 . 0.93 ?
C211 C212 . 1.39 ?
C211 C216 . 1.39 ?
C212 C213 . 1.39 ?
C212 H212 . 0.93 ?
C213 C214 . 1.39 ?
C213 C233 . 1.544(19) ?
C214 C215 . 1.39 ?
C214 H214 . 0.93 ?
C215 C216 . 1.39 ?
C215 C218 . 1.491(11) ?
C217 C218 . 1.39 ?
C217 C222 . 1.39 ?
C218 C219 . 1.39 ?
C219 C220 . 1.39 ?
C219 H219 . 0.93 ?
C220 C221 . 1.39 ?
C220 C237 . 1.55(2) ?
C221 C222 . 1.39 ?
C221 H221 . 0.93 ?
C222 C224 . 1.463(14) ?
C223 C224 . 1.391(15) ?
C223 C228 . 1.433(14) ?
C224 C225 . 1.382(17) ?
C225 C226 . 1.385(17) ?
C225 H225 . 0.93 ?
C226 C227 . 1.389(16) ?
C226 C241 . 1.539(13) ?
C227 C228 . 1.412(14) ?
C227 H227 . 0.93 ?
C229 C231 . 1.524(16) ?
C229 C232 . 1.524(16) ?
C229 C230 . 1.576(16) ?
C230 H30A . 0.96 ?
C230 H30B . 0.96 ?
C230 H30C . 0.96 ?
C231 H31A . 0.96 ?
C231 H31B . 0.96 ?
C231 H31C . 0.96 ?
C232 H32A . 0.96 ?
C232 H32B . 0.96 ?
C232 H32C . 0.96 ?
C241 C244 . 1.534(14) ?
C241 C242 . 1.540(14) ?
C241 C243 . 1.553(15) ?
C242 H42A . 0.96 ?
C242 H42B . 0.96 ?
C242 H42C . 0.96 ?
C243 H43A . 0.96 ?
C243 H43B . 0.96 ?
C243 H43C . 0.96 ?
C244 H44D . 0.96 ?
C244 H44E . 0.96 ?
C244 H44F . 0.96 ?
C245 C248 . 1.537(14) ?
C245 C246 . 1.536(14) ?
C245 C247 . 1.558(14) ?
C246 H46A . 0.96 ?
C246 H46B . 0.96 ?
C246 H46C . 0.96 ?
C247 H47A . 0.96 ?
C247 H47B . 0.96 ?
C247 H47C . 0.96 ?
C248 H48D . 0.96 ?
C248 H48E . 0.96 ?
C248 H48F . 0.96 ?
C249 C250 . 1.43(6) ?
C249 Cl1 . 1.95(4) ?
C249 H4S1 . 0.97 ?
C249 H4S2 . 0.97 ?
C250 Cl2 . 1.66(5) ?
C250 H5S1 . 0.97 ?
C250 H5S2 . 0.97 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 7.5(14) ?
C188 C1 C2 C3 . . . . 177.8(9) ?
C6 C1 C2 C63 . . . . -173.0(9) ?
C188 C1 C2 C63 . . . . -2.7(12) ?
C1 C2 C3 C4 . . . . -4.2(16) ?
C63 C2 C3 C4 . . . . 176.4(10) ?
C2 C3 C4 C5 . . . . -0.4(16) ?
C2 C3 C4 C7 . . . . -178.5(11) ?
C3 C4 C5 C6 . . . . 1.8(15) ?
C7 C4 C5 C6 . . . . 179.9(11) ?
C3 C4 C5 C13 . . . . -171.4(10) ?
C7 C4 C5 C13 . . . . 6.7(16) ?
C2 C1 C6 C5 . . . . -6.4(15) ?
C188 C1 C6 C5 . . . . -176.2(9) ?
C4 C5 C6 C1 . . . . 1.7(16) ?
C13 C5 C6 C1 . . . . 174.7(10) ?
C3 C4 C7 C8 . . . . -17.(2) ?
C5 C4 C7 C8 . . . . 164.7(16) ?
C3 C4 C7 C12 . . . . 160.7(12) ?
C5 C4 C7 C12 . . . . -17.3(19) ?
C12 C7 C8 C9 . . . . 0.(3) ?
C4 C7 C8 C9 . . . . 178.(2) ?
C7 C8 C9 C10 . . . . -6.(4) ?
C7 C8 C9 C43 . . . . 169.(2) ?
C8 C9 C10 C11 . . . . 9.(4) ?
C43 C9 C10 C11 . . . . -166.(2) ?
C9 C10 C11 C12 . . . . -6.(4) ?
C9 C10 C11 C25 . . . . 175.(2) ?
C8 C7 C12 C14 . . . . -172.0(16) ?
C4 C7 C12 C14 . . . . 10.(2) ?
C8 C7 C12 C11 . . . . 4.(2) ?
C4 C7 C12 C11 . . . . -174.3(13) ?
C10 C11 C12 C7 . . . . -1.(2) ?
C25 C11 C12 C7 . . . . 178.0(14) ?
C10 C11 C12 C14 . . . . 175.0(17) ?
C25 C11 C12 C14 . . . . -6.(2) ?
C6 C5 C13 C14 . . . . -161.7(10) ?
C4 C5 C13 C14 . . . . 11.2(15) ?
C6 C5 C13 C18 . . . . 11.2(16) ?
C4 C5 C13 C18 . . . . -175.9(10) ?
C7 C12 C14 C15 . . . . -171.6(13) ?
C11 C12 C14 C15 . . . . 12.7(19) ?
C7 C12 C14 C13 . . . . 7.9(19) ?
C11 C12 C14 C13 . . . . -167.9(12) ?
C5 C13 C14 C15 . . . . 160.9(10) ?
C18 C13 C14 C15 . . . . -12.4(16) ?
C5 C13 C14 C12 . . . . -18.5(16) ?
C18 C13 C14 C12 . . . . 168.2(10) ?
C12 C14 C15 C16 . . . . 175.0(11) ?
C13 C14 C15 C16 . . . . -4.4(17) ?
C12 C14 C15 C30 . . . . -8.8(18) ?
C13 C14 C15 C30 . . . . 171.8(11) ?
C14 C15 C16 C17 . . . . 10.8(16) ?
C30 C15 C16 C17 . . . . -165.5(10) ?
C14 C15 C16 C31 . . . . -169.9(10) ?
C30 C15 C16 C31 . . . . 13.8(16) ?
C15 C16 C17 C37 . . . . -179.7(10) ?
C31 C16 C17 C37 . . . . 1.1(15) ?
C15 C16 C17 C18 . . . . -0.3(15) ?
C31 C16 C17 C18 . . . . -179.6(9) ?
C14 C13 C18 C17 . . . . 22.4(15) ?
C5 C13 C18 C17 . . . . -150.4(10) ?
C14 C13 C18 C20 . . . . -153.2(10) ?
C5 C13 C18 C20 . . . . 34.0(16) ?
C37 C17 C18 C13 . . . . 163.2(9) ?
C16 C17 C18 C13 . . . . -16.2(15) ?
C37 C17 C18 C20 . . . . -20.7(14) ?
C16 C17 C18 C20 . . . . 159.9(9) ?
C24 C19 C20 C21 . . . . 0 ?
C24 C19 C20 C18 . . . . 176.3(7) ?
C13 C18 C20 C19 . . . . 19.1(13) ?
C17 C18 C20 C19 . . . . -156.6(7) ?
C13 C18 C20 C21 . . . . -164.7(8) ?
C17 C18 C20 C21 . . . . 19.6(11) ?
C19 C20 C21 C22 . . . . 0 ?
C18 C20 C21 C22 . . . . -176.1(8) ?
C19 C20 C21 C42 . . . . 174.7(7) ?
C18 C20 C21 C42 . . . . -1.4(9) ?
C20 C21 C22 C23 . . . . 0 ?
C42 C21 C22 C23 . . . . -174.7(7) ?
C21 C22 C23 C24 . . . . 0 ?
C21 C22 C23 C59 . . . . -179.0(8) ?
C22 C23 C24 C19 . . . . 0 ?
C59 C23 C24 C19 . . . . 179.0(9) ?
C20 C19 C24 C23 . . . . 0 ?
C10 C11 C25 C30 . . . . 174.2(18) ?
C12 C11 C25 C30 . . . . -5.(2) ?
C10 C11 C25 C26 . . . . -8.(3) ?
C12 C11 C25 C26 . . . . 173.1(14) ?
C30 C25 C26 C27 . . . . 0.(2) ?
C11 C25 C26 C27 . . . . -177.5(15) ?
C25 C26 C27 C28 . . . . -10.(2) ?
C25 C26 C27 C47 . . . . 169.2(15) ?
C26 C27 C28 C29 . . . . 7.(2) ?
C47 C27 C28 C29 . . . . -172.2(14) ?
C27 C28 C29 C32 . . . . 177.6(14) ?
C27 C28 C29 C30 . . . . 5.(2) ?
C26 C25 C30 C15 . . . . -169.1(13) ?
C11 C25 C30 C15 . . . . 9.(2) ?
C26 C25 C30 C29 . . . . 12.(2) ?
C11 C25 C30 C29 . . . . -169.7(13) ?
C14 C15 C30 C25 . . . . -2.2(19) ?
C16 C15 C30 C25 . . . . 174.1(11) ?
C14 C15 C30 C29 . . . . 176.2(11) ?
C16 C15 C30 C29 . . . . -7.5(17) ?
C28 C29 C30 C25 . . . . -14.9(18) ?
C32 C29 C30 C25 . . . . 172.1(12) ?
C28 C29 C30 C15 . . . . 166.7(12) ?
C32 C29 C30 C15 . . . . -6.3(18) ?
C15 C16 C31 C36 . . . . 169.8(10) ?
C17 C16 C31 C36 . . . . -10.9(15) ?
C15 C16 C31 C32 . . . . -6.1(15) ?
C17 C16 C31 C32 . . . . 173.2(10) ?
C36 C31 C32 C33 . . . . -9.4(16) ?
C16 C31 C32 C33 . . . . 166.4(10) ?
C36 C31 C32 C29 . . . . 175.9(10) ?
C16 C31 C32 C29 . . . . -8.2(16) ?
C28 C29 C32 C33 . . . . 27.5(19) ?
C30 C29 C32 C33 . . . . -160.2(11) ?
C28 C29 C32 C31 . . . . -158.0(12) ?
C30 C29 C32 C31 . . . . 14.3(18) ?
C31 C32 C33 C34 . . . . 5.8(17) ?
C29 C32 C33 C34 . . . . -179.5(11) ?
C32 C33 C34 C35 . . . . -0.8(18) ?
C32 C33 C34 C51 . . . . -175.1(11) ?
C33 C34 C35 C36 . . . . -0.9(18) ?
C51 C34 C35 C36 . . . . 173.1(11) ?
C34 C35 C36 C31 . . . . -2.6(16) ?
C34 C35 C36 C38 . . . . 178.3(10) ?
C32 C31 C36 C35 . . . . 7.8(16) ?
C16 C31 C36 C35 . . . . -168.0(10) ?
C32 C31 C36 C38 . . . . -173.0(10) ?
C16 C31 C36 C38 . . . . 11.2(15) ?
C16 C17 C37 C38 . . . . 8.3(15) ?
C18 C17 C37 C38 . . . . -171.1(10) ?
C16 C17 C37 C42 . . . . -176.6(9) ?
C18 C17 C37 C42 . . . . 4.0(15) ?
C17 C37 C38 C39 . . . . 172.4(10) ?
C42 C37 C38 C39 . . . . -2.8(15) ?
C17 C37 C38 C36 . . . . -7.9(14) ?
C42 C37 C38 C36 . . . . 176.9(9) ?
C35 C36 C38 C39 . . . . -3.1(15) ?
C31 C36 C38 C39 . . . . 177.8(10) ?
C35 C36 C38 C37 . . . . 177.2(10) ?
C31 C36 C38 C37 . . . . -2.0(14) ?
C37 C38 C39 C40 . . . . -1.0(16) ?
C36 C38 C39 C40 . . . . 179.3(10) ?
C38 C39 C40 C41 . . . . 3.9(16) ?
C38 C39 C40 C55 . . . . -177.6(10) ?
C39 C40 C41 C42 . . . . -3.1(16) ?
C55 C40 C41 C42 . . . . 178.4(10) ?
C40 C41 C42 C37 . . . . -0.6(16) ?
C40 C41 C42 C21 . . . . 172.3(10) ?
C38 C37 C42 C41 . . . . 3.6(15) ?
C17 C37 C42 C41 . . . . -171.7(10) ?
C38 C37 C42 C21 . . . . -169.7(9) ?
C17 C37 C42 C21 . . . . 15.1(14) ?
C22 C21 C42 C41 . . . . -14.4(12) ?
C20 C21 C42 C41 . . . . 170.9(8) ?
C22 C21 C42 C37 . . . . 158.5(7) ?
C20 C21 C42 C37 . . . . -16.2(11) ?
C8 C9 C43 C44 . . . . 57.(3) ?
C10 C9 C43 C44 . . . . -128.(3) ?
C8 C9 C43 C45 . . . . 178.(3) ?
C10 C9 C43 C45 . . . . -6.(4) ?
C28 C27 C47 C48 . . . . -61.(2) ?
C26 C27 C47 C48 . . . . 120.3(18) ?
C28 C27 C47 C49 . . . . 62.(2) ?
C26 C27 C47 C49 . . . . -117.2(19) ?
C28 C27 C47 C50 . . . . 178.7(15) ?
C26 C27 C47 C50 . . . . 0.(2) ?
C35 C34 C51 C53 . . . . 130.5(13) ?
C33 C34 C51 C53 . . . . -55.4(15) ?
C35 C34 C51 C54 . . . . 6.5(17) ?
C33 C34 C51 C54 . . . . -179.4(12) ?
C35 C34 C51 C52 . . . . -112.8(14) ?
C33 C34 C51 C52 . . . . 61.3(14) ?
C41 C40 C55 C58 . . . . -21.3(18) ?
C39 C40 C55 C58 . . . . 160.3(14) ?
C41 C40 C55 C56 . . . . -146.3(12) ?
C39 C40 C55 C56 . . . . 35.3(16) ?
C41 C40 C55 C57 . . . . 99.8(14) ?
C39 C40 C55 C57 . . . . -78.6(14) ?
C22 C23 C59 C61 . . . . -134.7(12) ?
C24 C23 C59 C61 . . . . 46.3(15) ?
C22 C23 C59 C60 . . . . 104.4(12) ?
C24 C23 C59 C60 . . . . -74.6(13) ?
C22 C23 C59 C62 . . . . -9.9(15) ?
C24 C23 C59 C62 . . . . 171.1(12) ?
C3 C2 C63 C68 . . . . 77.0(14) ?
C1 C2 C63 C68 . . . . -102.5(11) ?
C3 C2 C63 C64 . . . . -101.4(12) ?
C1 C2 C63 C64 . . . . 79.1(12) ?
C68 C63 C64 C65 . . . . -0.1(15) ?
C2 C63 C64 C65 . . . . 178.2(9) ?
C68 C63 C64 C125 . . . . -179.4(9) ?
C2 C63 C64 C125 . . . . -1.0(14) ?
C63 C64 C65 C66 . . . . -5.8(13) ?
C125 C64 C65 C66 . . . . 173.4(9) ?
C63 C64 C65 C69 . . . . 176.1(9) ?
C125 C64 C65 C69 . . . . -4.7(15) ?
C64 C65 C66 C67 . . . . 9.1(14) ?
C69 C65 C66 C67 . . . . -172.7(9) ?
C64 C65 C66 C75 . . . . -169.8(8) ?
C69 C65 C66 C75 . . . . 8.4(13) ?
C65 C66 C67 C68 . . . . -6.5(15) ?
C75 C66 C67 C68 . . . . 172.5(9) ?
C65 C66 C67 C81 . . . . 173.8(10) ?
C75 C66 C67 C81 . . . . -7.2(14) ?
C64 C63 C68 C67 . . . . 3.0(16) ?
C2 C63 C68 C67 . . . . -175.4(10) ?
C66 C67 C68 C63 . . . . 0.3(16) ?
C81 C67 C68 C63 . . . . 179.9(10) ?
C66 C65 C69 C70 . . . . 164.4(9) ?
C64 C65 C69 C70 . . . . -17.6(14) ?
C66 C65 C69 C74 . . . . -12.0(13) ?
C64 C65 C69 C74 . . . . 166.1(9) ?
C74 C69 C70 C71 . . . . -3.3(15) ?
C65 C69 C70 C71 . . . . -179.8(10) ?
C69 C70 C71 C72 . . . . -5.0(16) ?
C69 C70 C71 C105 . . . . 178.4(10) ?
C70 C71 C72 C73 . . . . 7.4(16) ?
C105 C71 C72 C73 . . . . -175.9(9) ?
C71 C72 C73 C74 . . . . -1.4(15) ?
C71 C72 C73 C87 . . . . 175.1(9) ?
C72 C73 C74 C76 . . . . 171.3(9) ?
C87 C73 C74 C76 . . . . -5.2(14) ?
C72 C73 C74 C69 . . . . -7.0(14) ?
C87 C73 C74 C69 . . . . 176.4(9) ?
C70 C69 C74 C73 . . . . 9.2(13) ?
C65 C69 C74 C73 . . . . -174.2(8) ?
C70 C69 C74 C76 . . . . -169.2(8) ?
C65 C69 C74 C76 . . . . 7.4(13) ?
C65 C66 C75 C80 . . . . 178.3(8) ?
C67 C66 C75 C80 . . . . -0.7(13) ?
C65 C66 C75 C76 . . . . -0.3(12) ?
C67 C66 C75 C76 . . . . -179.3(8) ?
C80 C75 C76 C74 . . . . 176.8(8) ?
C66 C75 C76 C74 . . . . -4.6(12) ?
C80 C75 C76 C77 . . . . 0.3(12) ?
C66 C75 C76 C77 . . . . 178.9(7) ?
C73 C74 C76 C75 . . . . -177.3(8) ?
C69 C74 C76 C75 . . . . 1.1(13) ?
C73 C74 C76 C77 . . . . -0.9(13) ?
C69 C74 C76 C77 . . . . 177.5(8) ?
C75 C76 C77 C78 . . . . -0.6(11) ?
C74 C76 C77 C78 . . . . -177.1(8) ?
C75 C76 C77 C92 . . . . -179.7(7) ?
C74 C76 C77 C92 . . . . 3.8(12) ?
C92 C77 C78 C79 . . . . 179.1(8) ?
C76 C77 C78 C79 . . . . 0.0(12) ?
C92 C77 C78 C93 . . . . 0.0(12) ?
C76 C77 C78 C93 . . . . -179.1(8) ?
C77 C78 C79 C80 . . . . 0.8(13) ?
C93 C78 C79 C80 . . . . 179.9(8) ?
C77 C78 C79 C99 . . . . 178.3(9) ?
C93 C78 C79 C99 . . . . -2.6(13) ?
C78 C79 C80 C75 . . . . -1.0(13) ?
C99 C79 C80 C75 . . . . -178.6(8) ?
C78 C79 C80 C82 . . . . 176.0(8) ?
C99 C79 C80 C82 . . . . -1.6(13) ?
C76 C75 C80 C79 . . . . 0.5(13) ?
C66 C75 C80 C79 . . . . -178.1(8) ?
C76 C75 C80 C82 . . . . -176.5(8) ?
C66 C75 C80 C82 . . . . 4.9(13) ?
C68 C67 C81 C86 . . . . 14.1(18) ?
C66 C67 C81 C86 . . . . -166.2(12) ?
C68 C67 C81 C82 . . . . -168.8(10) ?
C66 C67 C81 C82 . . . . 10.9(16) ?
C86 C81 C82 C83 . . . . -6.5(17) ?
C67 C81 C82 C83 . . . . 176.3(10) ?
C86 C81 C82 C80 . . . . 170.7(11) ?
C67 C81 C82 C80 . . . . -6.5(15) ?
C79 C80 C82 C83 . . . . -1.1(14) ?
C75 C80 C82 C83 . . . . 175.9(9) ?
C79 C80 C82 C81 . . . . -178.2(9) ?
C75 C80 C82 C81 . . . . -1.2(14) ?
C81 C82 C83 C84 . . . . 4.8(17) ?
C80 C82 C83 C84 . . . . -172.4(11) ?
C81 C82 C83 C104 . . . . -178.0(10) ?
C80 C82 C83 C104 . . . . 4.8(15) ?
C82 C83 C84 C85 . . . . 3.(2) ?
C104 C83 C84 C85 . . . . -174.7(16) ?
C83 C84 C85 C86 . . . . -8.(3) ?
C83 C84 C85 C121 . . . . 169.0(18) ?
C82 C81 C86 C85 . . . . 1.(2) ?
C67 C81 C86 C85 . . . . 178.6(15) ?
C84 C85 C86 C81 . . . . 6.(3) ?
C121 C85 C86 C81 . . . . -171.2(17) ?
C74 C73 C87 C92 . . . . 8.5(14) ?
C72 C73 C87 C92 . . . . -168.1(9) ?
C74 C73 C87 C88 . . . . -172.4(10) ?
C72 C73 C87 C88 . . . . 11.0(15) ?
C92 C87 C88 C89 . . . . 2.1(17) ?
C73 C87 C88 C89 . . . . -177.0(11) ?
C87 C88 C89 C90 . . . . -0.5(19) ?
C87 C88 C89 C109 . . . . -175.0(12) ?
C88 C89 C90 C91 . . . . 1.0(19) ?
C109 C89 C90 C91 . . . . 175.7(12) ?
C89 C90 C91 C94 . . . . -179.1(11) ?
C89 C90 C91 C92 . . . . -3.0(17) ?
C88 C87 C92 C77 . . . . 175.2(9) ?
C73 C87 C92 C77 . . . . -5.7(14) ?
C88 C87 C92 C91 . . . . -4.2(14) ?
C73 C87 C92 C91 . . . . 174.9(9) ?
C78 C77 C92 C87 . . . . -179.6(8) ?
C76 C77 C92 C87 . . . . -0.5(12) ?
C78 C77 C92 C91 . . . . -0.2(13) ?
C76 C77 C92 C91 . . . . 178.9(8) ?
C94 C91 C92 C87 . . . . -179.2(9) ?
C90 C91 C92 C87 . . . . 4.6(14) ?
C94 C91 C92 C77 . . . . 1.4(14) ?
C90 C91 C92 C77 . . . . -174.8(9) ?
C77 C78 C93 C94 . . . . -1.0(13) ?
C79 C78 C93 C94 . . . . 179.9(9) ?
C77 C78 C93 C98 . . . . -179.5(9) ?
C79 C78 C93 C98 . . . . 1.4(14) ?
C98 C93 C94 C91 . . . . -179.3(10) ?
C78 C93 C94 C91 . . . . 2.2(15) ?
C98 C93 C94 C95 . . . . -1.1(15) ?
C78 C93 C94 C95 . . . . -179.6(10) ?
C90 C91 C94 C93 . . . . 173.6(10) ?
C92 C91 C94 C93 . . . . -2.4(15) ?
C90 C91 C94 C95 . . . . -4.5(17) ?
C92 C91 C94 C95 . . . . 179.5(10) ?
C93 C94 C95 C96 . . . . -0.2(19) ?
C91 C94 C95 C96 . . . . 178.0(12) ?
C94 C95 C96 C97 . . . . 1.(2) ?
C94 C95 C96 C113 . . . . 173.9(15) ?
C95 C96 C97 C98 . . . . -1.(2) ?
C113 C96 C97 C98 . . . . -173.5(15) ?
C96 C97 C98 C93 . . . . -1.(2) ?
C96 C97 C98 C100 . . . . 179.5(13) ?
C94 C93 C98 C97 . . . . 1.5(16) ?
C78 C93 C98 C97 . . . . -180.0(11) ?
C94 C93 C98 C100 . . . . -178.6(10) ?
C78 C93 C98 C100 . . . . -0.1(16) ?
C80 C79 C99 C104 . . . . 0.3(15) ?
C78 C79 C99 C104 . . . . -177.2(9) ?
C80 C79 C99 C100 . . . . -179.9(9) ?
C78 C79 C99 C100 . . . . 2.6(15) ?
C97 C98 C100 C101 . . . . -2.5(19) ?
C93 C98 C100 C101 . . . . 177.6(11) ?
C97 C98 C100 C99 . . . . 179.9(12) ?
C93 C98 C100 C99 . . . . 0.1(17) ?
C104 C99 C100 C101 . . . . 0.9(16) ?
C79 C99 C100 C101 . . . . -178.9(10) ?
C104 C99 C100 C98 . . . . 178.6(10) ?
C79 C99 C100 C98 . . . . -1.3(16) ?
C98 C100 C101 C102 . . . . -179.6(13) ?
C99 C100 C101 C102 . . . . -2.0(19) ?
C100 C101 C102 C103 . . . . 1.(2) ?
C100 C101 C102 C117 . . . . 175.0(13) ?
C101 C102 C103 C104 . . . . 2.1(19) ?
C117 C102 C103 C104 . . . . -172.3(12) ?
C102 C103 C104 C99 . . . . -3.2(18) ?
C102 C103 C104 C83 . . . . 174.8(11) ?
C79 C99 C104 C103 . . . . -178.5(10) ?
C100 C99 C104 C103 . . . . 1.7(16) ?
C79 C99 C104 C83 . . . . 3.4(16) ?
C100 C99 C104 C83 . . . . -176.4(10) ?
C84 C83 C104 C103 . . . . -6.8(18) ?
C82 C83 C104 C103 . . . . 176.0(10) ?
C84 C83 C104 C99 . . . . 171.3(12) ?
C82 C83 C104 C99 . . . . -6.0(16) ?
C70 C71 C105 C108 . . . . -168.1(12) ?
C72 C71 C105 C108 . . . . 15.3(16) ?
C70 C71 C105 C106 . . . . 71.1(14) ?
C72 C71 C105 C106 . . . . -105.5(12) ?
C70 C71 C105 C107 . . . . -40.0(14) ?
C72 C71 C105 C107 . . . . 143.4(12) ?
C90 C89 C109 C112 . . . . -178.3(18) ?
C88 C89 C109 C112 . . . . -4.(2) ?
C90 C89 C109 C111 . . . . 45.(2) ?
C88 C89 C109 C111 . . . . -140.7(18) ?
C90 C89 C109 C110 . . . . -63.0(19) ?
C88 C89 C109 C110 . . . . 111.5(17) ?
C95 C96 C113 C116 . . . . 116.(2) ?
C97 C96 C113 C116 . . . . -71.(2) ?
C95 C96 C113 C114 . . . . -15.(3) ?
C97 C96 C113 C114 . . . . 158.(2) ?
C95 C96 C113 C115 . . . . -130.(2) ?
C97 C96 C113 C115 . . . . 43.(2) ?
C101 C102 C117 C119 . . . . 61.2(18) ?
C103 C102 C117 C119 . . . . -124.6(15) ?
C101 C102 C117 C118 . . . . -57.5(18) ?
C103 C102 C117 C118 . . . . 116.7(16) ?
C101 C102 C117 C120 . . . . -174.7(14) ?
C103 C102 C117 C120 . . . . -1.(2) ?
C84 C85 C121 C122 . . . . -137.(2) ?
C86 C85 C121 C122 . . . . 40.(3) ?
C84 C85 C121 C123 . . . . -14.(3) ?
C86 C85 C121 C123 . . . . 163.(2) ?
C84 C85 C121 C124 . . . . 104.(2) ?
C86 C85 C121 C124 . . . . -79.(2) ?
C63 C64 C125 C126 . . . . -68.2(11) ?
C65 C64 C125 C126 . . . . 112.5(11) ?
C63 C64 C125 C127 . . . . 105.6(12) ?
C65 C64 C125 C127 . . . . -73.7(14) ?
C127 C125 C126 C130 . . . . 0.7(14) ?
C64 C125 C126 C130 . . . . 174.9(8) ?
C127 C125 C126 C187 . . . . -178.9(9) ?
C64 C125 C126 C187 . . . . -4.7(13) ?
C126 C125 C127 C128 . . . . -8.1(14) ?
C64 C125 C127 C128 . . . . 178.4(9) ?
C126 C125 C127 C131 . . . . 176.1(9) ?
C64 C125 C127 C131 . . . . 2.6(16) ?
C125 C127 C128 C129 . . . . 14.2(14) ?
C131 C127 C128 C129 . . . . -169.6(9) ?
C125 C127 C128 C137 . . . . -161.5(9) ?
C131 C127 C128 C137 . . . . 14.6(13) ?
C127 C128 C129 C130 . . . . -12.6(14) ?
C137 C128 C129 C130 . . . . 163.2(9) ?
C127 C128 C129 C143 . . . . 170.2(9) ?
C137 C128 C129 C143 . . . . -14.1(14) ?
C125 C126 C130 C129 . . . . 1.1(14) ?
C187 C126 C130 C129 . . . . -179.3(8) ?
C128 C129 C130 C126 . . . . 4.7(14) ?
C143 C129 C130 C126 . . . . -178.1(9) ?
C125 C127 C131 C132 . . . . -24.9(15) ?
C128 C127 C131 C132 . . . . 159.2(10) ?
C125 C127 C131 C136 . . . . 156.5(10) ?
C128 C127 C131 C136 . . . . -19.4(14) ?
C136 C131 C132 C133 . . . . -4.2(16) ?
C127 C131 C132 C133 . . . . 177.2(10) ?
C131 C132 C133 C134 . . . . -2.1(18) ?
C131 C132 C133 C167 . . . . 178.3(11) ?
C132 C133 C134 C135 . . . . 4.5(19) ?
C167 C133 C134 C135 . . . . -176.0(11) ?
C133 C134 C135 C136 . . . . -0.4(18) ?
C133 C134 C135 C149 . . . . 176.6(11) ?
C134 C135 C136 C138 . . . . 169.5(10) ?
C149 C135 C136 C138 . . . . -7.6(14) ?
C134 C135 C136 C131 . . . . -5.8(15) ?
C149 C135 C136 C131 . . . . 177.1(9) ?
C132 C131 C136 C138 . . . . -167.4(9) ?
C127 C131 C136 C138 . . . . 11.3(14) ?
C132 C131 C136 C135 . . . . 8.0(14) ?
C127 C131 C136 C135 . . . . -173.3(9) ?
C129 C128 C137 C138 . . . . -177.5(9) ?
C127 C128 C137 C138 . . . . -1.7(14) ?
C129 C128 C137 C142 . . . . 0.4(13) ?
C127 C128 C137 C142 . . . . 176.2(9) ?
C135 C136 C138 C137 . . . . -173.4(9) ?
C131 C136 C138 C137 . . . . 1.8(15) ?
C135 C136 C138 C139 . . . . 6.0(14) ?
C131 C136 C138 C139 . . . . -178.9(9) ?
C142 C137 C138 C136 . . . . 175.2(9) ?
C128 C137 C138 C136 . . . . -6.8(14) ?
C142 C137 C138 C139 . . . . -4.1(14) ?
C128 C137 C138 C139 . . . . 173.8(9) ?
C136 C138 C139 C140 . . . . -179.4(9) ?
C137 C138 C139 C140 . . . . -0.1(14) ?
C136 C138 C139 C154 . . . . -0.1(14) ?
C137 C138 C139 C154 . . . . 179.3(8) ?
C138 C139 C140 C141 . . . . 3.2(13) ?
C154 C139 C140 C141 . . . . -176.1(8) ?
C138 C139 C140 C155 . . . . -174.5(9) ?
C154 C139 C140 C155 . . . . 6.1(13) ?
C155 C140 C141 C161 . . . . -3.4(13) ?
C139 C140 C141 C161 . . . . 178.8(8) ?
C155 C140 C141 C142 . . . . 175.7(8) ?
C139 C140 C141 C142 . . . . -2.1(13) ?
C161 C141 C142 C144 . . . . -3.2(13) ?
C140 C141 C142 C144 . . . . 177.8(8) ?
C161 C141 C142 C137 . . . . 177.0(8) ?
C140 C141 C142 C137 . . . . -2.1(13) ?
C138 C137 C142 C141 . . . . 5.2(14) ?
C128 C137 C142 C141 . . . . -172.7(9) ?
C138 C137 C142 C144 . . . . -174.6(9) ?
C128 C137 C142 C144 . . . . 7.5(13) ?
C128 C129 C143 C144 . . . . 20.1(14) ?
C130 C129 C143 C144 . . . . -157.0(9) ?
C128 C129 C143 C148 . . . . -162.0(9) ?
C130 C129 C143 C148 . . . . 20.8(15) ?
C148 C143 C144 C145 . . . . -5.4(14) ?
C129 C143 C144 C145 . . . . 172.5(9) ?
C148 C143 C144 C142 . . . . 170.1(9) ?
C129 C143 C144 C142 . . . . -12.0(14) ?
C141 C142 C144 C145 . . . . -5.8(14) ?
C137 C142 C144 C145 . . . . 174.0(9) ?
C141 C142 C144 C143 . . . . 178.8(9) ?
C137 C142 C144 C143 . . . . -1.4(14) ?
C143 C144 C145 C146 . . . . 9.0(15) ?
C142 C144 C145 C146 . . . . -166.4(10) ?
C143 C144 C145 C166 . . . . -171.0(9) ?
C142 C144 C145 C166 . . . . 13.6(14) ?
C144 C145 C146 C147 . . . . -6.6(16) ?
C166 C145 C146 C147 . . . . 173.4(9) ?
C145 C146 C147 C148 . . . . 0.4(16) ?
C145 C146 C147 C183 . . . . 174.9(10) ?
C146 C147 C148 C143 . . . . 3.3(16) ?
C183 C147 C148 C143 . . . . -170.9(10) ?
C144 C143 C148 C147 . . . . -0.9(15) ?
C129 C143 C148 C147 . . . . -178.7(9) ?
C134 C135 C149 C154 . . . . -173.6(10) ?
C136 C135 C149 C154 . . . . 3.5(15) ?
C134 C135 C149 C150 . . . . 10.3(16) ?
C136 C135 C149 C150 . . . . -172.7(9) ?
C154 C149 C150 C151 . . . . 0.8(16) ?
C135 C149 C150 C151 . . . . 177.1(10) ?
C149 C150 C151 C152 . . . . 2.2(17) ?
C149 C150 C151 C171 . . . . -178.8(10) ?
C150 C151 C152 C153 . . . . -3.2(17) ?
C171 C151 C152 C153 . . . . 177.8(10) ?
C151 C152 C153 C154 . . . . 1.1(16) ?
C151 C152 C153 C156 . . . . -177.3(10) ?
C150 C149 C154 C153 . . . . -2.9(15) ?
C135 C149 C154 C153 . . . . -179.1(9) ?
C150 C149 C154 C139 . . . . 178.4(9) ?
C135 C149 C154 C139 . . . . 2.2(14) ?
C152 C153 C154 C149 . . . . 1.9(15) ?
C156 C153 C154 C149 . . . . -179.6(9) ?
C152 C153 C154 C139 . . . . -179.3(9) ?
C156 C153 C154 C139 . . . . -0.8(14) ?
C138 C139 C154 C149 . . . . -4.0(13) ?
C140 C139 C154 C149 . . . . 175.4(9) ?
C138 C139 C154 C153 . . . . 177.3(9) ?
C140 C139 C154 C153 . . . . -3.4(13) ?
C141 C140 C155 C160 . . . . -1.3(13) ?
C139 C140 C155 C160 . . . . 176.5(8) ?
C141 C140 C155 C156 . . . . 177.7(8) ?
C139 C140 C155 C156 . . . . -4.5(13) ?
C160 C155 C156 C153 . . . . 179.2(9) ?
C140 C155 C156 C153 . . . . 0.2(14) ?
C160 C155 C156 C157 . . . . -5.0(14) ?
C140 C155 C156 C157 . . . . 176.0(9) ?
C154 C153 C156 C155 . . . . 2.4(15) ?
C152 C153 C156 C155 . . . . -179.2(9) ?
C154 C153 C156 C157 . . . . -173.1(10) ?
C152 C153 C156 C157 . . . . 5.2(16) ?
C155 C156 C157 C158 . . . . 0.2(16) ?
C153 C156 C157 C158 . . . . 175.9(10) ?
C156 C157 C158 C159 . . . . 3.3(17) ?
C156 C157 C158 C175 . . . . -176.2(10) ?
C157 C158 C159 C160 . . . . -2.2(16) ?
C175 C158 C159 C160 . . . . 177.3(10) ?
C156 C155 C160 C159 . . . . 6.0(13) ?
C140 C155 C160 C159 . . . . -175.0(9) ?
C156 C155 C160 C162 . . . . -176.7(8) ?
C140 C155 C160 C162 . . . . 2.4(13) ?
C158 C159 C160 C155 . . . . -2.4(15) ?
C158 C159 C160 C162 . . . . -179.8(9) ?
C140 C141 C161 C166 . . . . -177.0(8) ?
C142 C141 C161 C166 . . . . 4.0(13) ?
C140 C141 C161 C162 . . . . 7.0(13) ?
C142 C141 C161 C162 . . . . -172.0(8) ?
C141 C161 C162 C163 . . . . 175.6(8) ?
C166 C161 C162 C163 . . . . -0.5(12) ?
C141 C161 C162 C160 . . . . -5.8(13) ?
C166 C161 C162 C160 . . . . 178.0(8) ?
C155 C160 C162 C163 . . . . 179.6(8) ?
C159 C160 C162 C163 . . . . -3.2(14) ?
C155 C160 C162 C161 . . . . 1.1(13) ?
C159 C160 C162 C161 . . . . 178.3(9) ?
C161 C162 C163 C164 . . . . -3.1(13) ?
C160 C162 C163 C164 . . . . 178.5(9) ?
C162 C163 C164 C165 . . . . 7.2(14) ?
C162 C163 C164 C179 . . . . -175.4(8) ?
C163 C164 C165 C166 . . . . -7.8(14) ?
C179 C164 C165 C166 . . . . 174.8(9) ?
C164 C165 C166 C161 . . . . 4.4(14) ?
C164 C165 C166 C145 . . . . -175.6(9) ?
C141 C161 C166 C165 . . . . -176.2(9) ?
C162 C161 C166 C165 . . . . -0.1(13) ?
C141 C161 C166 C145 . . . . 3.7(13) ?
C162 C161 C166 C145 . . . . 179.8(8) ?
C144 C145 C166 C165 . . . . 167.5(9) ?
C146 C145 C166 C165 . . . . -12.6(14) ?
C144 C145 C166 C161 . . . . -12.5(13) ?
C146 C145 C166 C161 . . . . 167.5(9) ?
C134 C133 C167 C168 . . . . -81.0(18) ?
C132 C133 C167 C168 . . . . 98.6(17) ?
C134 C133 C167 C170 . . . . 159.4(16) ?
C132 C133 C167 C170 . . . . -21.(2) ?
C134 C133 C167 C169 . . . . 41.(2) ?
C132 C133 C167 C169 . . . . -139.3(18) ?
C152 C151 C171 C172 . . . . -31.3(16) ?
C150 C151 C171 C172 . . . . 149.7(13) ?
C152 C151 C171 C173 . . . . 94.8(14) ?
C150 C151 C171 C173 . . . . -84.2(14) ?
C152 C151 C171 C174 . . . . -149.2(11) ?
C150 C151 C171 C174 . . . . 31.8(15) ?
C159 C158 C175 C177 . . . . -58.4(15) ?
C157 C158 C175 C177 . . . . 121.1(13) ?
C159 C158 C175 C176 . . . . -178.7(11) ?
C157 C158 C175 C176 . . . . 0.8(17) ?
C159 C158 C175 C178 . . . . 61.3(14) ?
C157 C158 C175 C178 . . . . -119.2(12) ?
C165 C164 C179 C182 . . . . -9.9(13) ?
C163 C164 C179 C182 . . . . 172.8(9) ?
C165 C164 C179 C181 . . . . 112.7(11) ?
C163 C164 C179 C181 . . . . -64.6(12) ?
C165 C164 C179 C180 . . . . -127.3(10) ?
C163 C164 C179 C180 . . . . 55.4(12) ?
C148 C147 C183 C184 . . . . -134.1(10) ?
C146 C147 C183 C184 . . . . 51.7(12) ?
C148 C147 C183 C185 . . . . 103.1(12) ?
C146 C147 C183 C185 . . . . -71.2(12) ?
C148 C147 C183 C186 . . . . -14.4(14) ?
C146 C147 C183 C186 . . . . 171.3(10) ?
C130 C126 C187 C192 . . . . 71.1(11) ?
C125 C126 C187 C192 . . . . -109.4(11) ?
C130 C126 C187 C188 . . . . -101.9(10) ?
C125 C126 C187 C188 . . . . 77.7(12) ?
C192 C187 C188 C189 . . . . 6.1(13) ?
C126 C187 C188 C189 . . . . 178.9(8) ?
C192 C187 C188 C1 . . . . -169.5(8) ?
C126 C187 C188 C1 . . . . 3.2(12) ?
C6 C1 C188 C187 . . . . 98.7(11) ?
C2 C1 C188 C187 . . . . -71.2(11) ?
C6 C1 C188 C189 . . . . -76.6(13) ?
C2 C1 C188 C189 . . . . 113.5(10) ?
C187 C188 C189 C190 . . . . -9.2(12) ?
C1 C188 C189 C190 . . . . 165.9(8) ?
C187 C188 C189 C193 . . . . 171.4(8) ?
C1 C188 C189 C193 . . . . -13.5(13) ?
C188 C189 C190 C191 . . . . 5.2(12) ?
C193 C189 C190 C191 . . . . -175.4(7) ?
C188 C189 C190 C199 . . . . -173.7(7) ?
C193 C189 C190 C199 . . . . 5.7(12) ?
C189 C190 C191 C192 . . . . 1.8(11) ?
C199 C190 C191 C192 . . . . -179.3(7) ?
C189 C190 C191 C205 . . . . -175.0(7) ?
C199 C190 C191 C205 . . . . 3.9(11) ?
C188 C187 C192 C191 . . . . 1.2(13) ?
C126 C187 C192 C191 . . . . -171.6(8) ?
C190 C191 C192 C187 . . . . -5.2(12) ?
C205 C191 C192 C187 . . . . 171.7(8) ?
C190 C189 C193 C198 . . . . -4.3(13) ?
C188 C189 C193 C198 . . . . 175.0(8) ?
C190 C189 C193 C194 . . . . 171.9(9) ?
C188 C189 C193 C194 . . . . -8.7(13) ?
C198 C193 C194 C195 . . . . -5.0(15) ?
C189 C193 C194 C195 . . . . 178.6(10) ?
C193 C194 C195 C196 . . . . 3.4(17) ?
C193 C194 C195 C229 . . . . -174.0(11) ?
C194 C195 C196 C197 . . . . 0.(2) ?
C229 C195 C196 C197 . . . . 177.7(12) ?
C195 C196 C197 C198 . . . . -2.(2) ?
C195 C196 C197 C211 . . . . -179.8(12) ?
C196 C197 C198 C200 . . . . 179.5(12) ?
C211 C197 C198 C200 . . . . -2.3(17) ?
C196 C197 C198 C193 . . . . -0.1(18) ?
C211 C197 C198 C193 . . . . 178.1(10) ?
C194 C193 C198 C197 . . . . 3.3(14) ?
C189 C193 C198 C197 . . . . 179.8(9) ?
C194 C193 C198 C200 . . . . -176.4(9) ?
C189 C193 C198 C200 . . . . 0.2(14) ?
C191 C190 C199 C204 . . . . -3.6(12) ?
C189 C190 C199 C204 . . . . 175.3(7) ?
C191 C190 C199 C200 . . . . 178.1(8) ?
C189 C190 C199 C200 . . . . -2.9(12) ?
C204 C199 C200 C198 . . . . -179.6(8) ?
C190 C199 C200 C198 . . . . -1.3(13) ?
C204 C199 C200 C201 . . . . 0.7(13) ?
C190 C199 C200 C201 . . . . 179.0(9) ?
C197 C198 C200 C199 . . . . -177.0(10) ?
C193 C198 C200 C199 . . . . 2.6(14) ?
C197 C198 C200 C201 . . . . 2.7(16) ?
C193 C198 C200 C201 . . . . -177.7(10) ?
C199 C200 C201 C202 . . . . -1.3(16) ?
C198 C200 C201 C202 . . . . 179.0(10) ?
C199 C200 C201 C216 . . . . 179.9(10) ?
C198 C200 C201 C216 . . . . 0.2(17) ?
C200 C201 C202 C203 . . . . 1.0(18) ?
C216 C201 C202 C203 . . . . 179.8(11) ?
C200 C201 C202 C217 . . . . -179.0(11) ?
C216 C201 C202 C217 . . . . -0.2(19) ?
C201 C202 C203 C204 . . . . -0.1(17) ?
C217 C202 C203 C204 . . . . 179.9(11) ?
C201 C202 C203 C223 . . . . 179.8(11) ?
C217 C202 C203 C223 . . . . -0.2(17) ?
C202 C203 C204 C199 . . . . -0.5(14) ?
C223 C203 C204 C199 . . . . 179.6(9) ?
C202 C203 C204 C206 . . . . 180.0(9) ?
C223 C203 C204 C206 . . . . 0.1(14) ?
C200 C199 C204 C203 . . . . 0.2(12) ?
C190 C199 C204 C203 . . . . -178.1(8) ?
C200 C199 C204 C206 . . . . 179.7(7) ?
C190 C199 C204 C206 . . . . 1.4(12) ?
C190 C191 C205 C210 . . . . 176.7(8) ?
C192 C191 C205 C210 . . . . -0.1(12) ?
C190 C191 C205 C206 . . . . -2.0(11) ?
C192 C191 C205 C206 . . . . -178.8(7) ?
C210 C205 C206 C207 . . . . -2.3(11) ?
C191 C205 C206 C207 . . . . 176.4(7) ?
C210 C205 C206 C204 . . . . -179.0(8) ?
C191 C205 C206 C204 . . . . -0.3(11) ?
C203 C204 C206 C205 . . . . -179.9(8) ?
C199 C204 C206 C205 . . . . 0.5(11) ?
C203 C204 C206 C207 . . . . 3.4(12) ?
C199 C204 C206 C207 . . . . -176.2(7) ?
C205 C206 C207 C208 . . . . -0.8(12) ?
C204 C206 C207 C208 . . . . 175.9(8) ?
C205 C206 C207 C228 . . . . 176.7(8) ?
C204 C206 C207 C228 . . . . -6.6(12) ?
C228 C207 C208 C209 . . . . -174.9(9) ?
C206 C207 C208 C209 . . . . 2.6(13) ?
C207 C208 C209 C210 . . . . -1.2(14) ?
C207 C208 C209 C245 . . . . 178.7(9) ?
C206 C205 C210 C209 . . . . 3.9(13) ?
C191 C205 C210 C209 . . . . -174.8(8) ?
C208 C209 C210 C205 . . . . -2.1(14) ?
C245 C209 C210 C205 . . . . 178.0(9) ?
C196 C197 C211 C212 . . . . -0.7(17) ?
C198 C197 C211 C212 . . . . -178.9(10) ?
C196 C197 C211 C216 . . . . 177.3(11) ?
C198 C197 C211 C216 . . . . -0.9(16) ?
C216 C211 C212 C213 . . . . 0 ?
C197 C211 C212 C213 . . . . 178.0(13) ?
C211 C212 C213 C214 . . . . 0 ?
C211 C212 C213 C233 . . . . -179.(3) ?
C212 C213 C214 C215 . . . . 0 ?
C233 C213 C214 C215 . . . . 179.(2) ?
C213 C214 C215 C216 . . . . 0 ?
C213 C214 C215 C218 . . . . 179.3(16) ?
C214 C215 C216 C211 . . . . 0 ?
C218 C215 C216 C211 . . . . -179.3(16) ?
C214 C215 C216 C201 . . . . 178.3(13) ?
C218 C215 C216 C201 . . . . -1.0(17) ?
C212 C211 C216 C215 . . . . 0 ?
C197 C211 C216 C215 . . . . -178.0(13) ?
C212 C211 C216 C201 . . . . -178.3(13) ?
C197 C211 C216 C201 . . . . 3.8(15) ?
C202 C201 C216 C215 . . . . -0.5(17) ?
C200 C201 C216 C215 . . . . 178.3(10) ?
C202 C201 C216 C211 . . . . 177.8(11) ?
C200 C201 C216 C211 . . . . -3.4(16) ?
C203 C202 C217 C218 . . . . -177.5(11) ?
C201 C202 C217 C218 . . . . 2.5(17) ?
C203 C202 C217 C222 . . . . -3.1(17) ?
C201 C202 C217 C222 . . . . 176.9(11) ?
C222 C217 C218 C219 . . . . 0 ?
C202 C217 C218 C219 . . . . 174.4(14) ?
C222 C217 C218 C215 . . . . -178.4(17) ?
C202 C217 C218 C215 . . . . -4.0(17) ?
C216 C215 C218 C219 . . . . -175.0(10) ?
C214 C215 C218 C219 . . . . 5.7(16) ?
C216 C215 C218 C217 . . . . 3.(2) ?
C214 C215 C218 C217 . . . . -175.9(10) ?
C217 C218 C219 C220 . . . . 0 ?
C215 C218 C219 C220 . . . . 178.4(17) ?
C218 C219 C220 C221 . . . . 0 ?
C218 C219 C220 C237 . . . . -155.(4) ?
C219 C220 C221 C222 . . . . 0 ?
C237 C220 C221 C222 . . . . 154.(4) ?
C220 C221 C222 C217 . . . . 0 ?
C220 C221 C222 C224 . . . . 178.8(14) ?
C218 C217 C222 C221 . . . . 0 ?
C202 C217 C222 C221 . . . . -174.3(14) ?
C218 C217 C222 C224 . . . . -178.9(14) ?
C202 C217 C222 C224 . . . . 6.8(16) ?
C202 C203 C223 C224 . . . . -0.3(17) ?
C204 C203 C223 C224 . . . . 179.5(11) ?
C202 C203 C223 C228 . . . . 179.7(10) ?
C204 C203 C223 C228 . . . . -0.4(15) ?
C228 C223 C224 C225 . . . . 4.(2) ?
C203 C223 C224 C225 . . . . -175.6(12) ?
C228 C223 C224 C222 . . . . -176.0(11) ?
C203 C223 C224 C222 . . . . 4.0(19) ?
C221 C222 C224 C225 . . . . -6.5(19) ?
C217 C222 C224 C225 . . . . 172.3(12) ?
C221 C222 C224 C223 . . . . 173.8(11) ?
C217 C222 C224 C223 . . . . -7.3(18) ?
C223 C224 C225 C226 . . . . -2.(2) ?
C222 C224 C225 C226 . . . . 178.2(13) ?
C224 C225 C226 C227 . . . . -2.(2) ?
C224 C225 C226 C241 . . . . 175.3(13) ?
C225 C226 C227 C228 . . . . 4.0(18) ?
C241 C226 C227 C228 . . . . -173.1(10) ?
C226 C227 C228 C207 . . . . 178.6(10) ?
C226 C227 C228 C223 . . . . -1.9(16) ?
C208 C207 C228 C227 . . . . 3.3(14) ?
C206 C207 C228 C227 . . . . -174.2(9) ?
C208 C207 C228 C223 . . . . -176.2(9) ?
C206 C207 C228 C223 . . . . 6.3(13) ?
C224 C223 C228 C227 . . . . -2.3(16) ?
C203 C223 C228 C227 . . . . 177.6(10) ?
C224 C223 C228 C207 . . . . 177.2(11) ?
C203 C223 C228 C207 . . . . -2.8(15) ?
C194 C195 C229 C231 . . . . -131.3(15) ?
C196 C195 C229 C231 . . . . 51.2(17) ?
C194 C195 C229 C232 . . . . 2.1(19) ?
C196 C195 C229 C232 . . . . -175.3(14) ?
C194 C195 C229 C230 . . . . 116.5(15) ?
C196 C195 C229 C230 . . . . -61.0(16) ?
C225 C226 C241 C244 . . . . -178.5(13) ?
C227 C226 C241 C244 . . . . -1.3(17) ?
C225 C226 C241 C242 . . . . 60.2(16) ?
C227 C226 C241 C242 . . . . -122.7(13) ?
C225 C226 C241 C243 . . . . -61.2(16) ?
C227 C226 C241 C243 . . . . 115.9(14) ?
C208 C209 C245 C248 . . . . 6.4(15) ?
C210 C209 C245 C248 . . . . -173.7(11) ?
C208 C209 C245 C246 . . . . 126.7(11) ?
C210 C209 C245 C246 . . . . -53.5(14) ?
C208 C209 C245 C247 . . . . -115.1(11) ?
C210 C209 C245 C247 . . . . 64.8(13) ?
Cl1 C249 C250 Cl2 . . . . 179.(2) ?
