#------------------------------------------------------------------------------
#$Date: 2020-02-22 01:43:33 +0200 (Sat, 22 Feb 2020) $
#$Revision: 248382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134231.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_4134231
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            'C218.25 H54 Cl5 O1.75 S4'
_chemical_formula_weight         3009.10
_chemical_name_common            JU833_poly_170K
_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                88.123(2)
_cell_angle_beta                 80.967(3)
_cell_angle_gamma                75.619(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4011(8)
_cell_length_b                   27.7525(14)
_cell_length_c                   31.7790(15)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    170.(2)
_cell_measurement_theta_max      23.7507
_cell_measurement_theta_min      2.3656
_cell_volume                     12150.2(11)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.1389
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            167745
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3053
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.118
_refine_diff_density_max         2.182
_refine_diff_density_min         -0.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.761
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2027
_refine_ls_number_reflns         44655
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.761
_refine_ls_R_factor_all          0.4001
_refine_ls_R_factor_gt           0.2549
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+19.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5918
_refine_ls_wR_factor_ref         0.6502
_reflns_number_gt                16713
_reflns_number_total             44655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10203_si_002.cif
_cod_data_source_block           2_poly_02518AgustinMolina
_cod_database_code               4134231
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 0.6764(10) 0.3182(4) 0.7089(3) 0.070(4) Uani d . . . 1 . .
C C2 0.6152(10) 0.3535(4) 0.7369(3) 0.072(4) Uani d . . . 1 . .
C C3 0.6591(9) 0.3952(4) 0.7398(3) 0.062(4) Uani d . . . 1 . .
C C4 0.7441(9) 0.3927(4) 0.7105(3) 0.058(4) Uani d . . . 1 . .
C C5 0.6212(9) 0.4390(4) 0.7674(3) 0.055(3) Uani d . . . 1 . .
C C6 0.5586(9) 0.4387(4) 0.8058(3) 0.056(3) Uani d . . . 1 . .
H H6 0.5429 0.4084 0.8151 0.067 Uiso calc U . R 1 . .
C C7 0.5190(9) 0.4805(4) 0.8305(3) 0.057(3) Uani d . . D 1 . .
C C8 0.5407(9) 0.5253(4) 0.8145(3) 0.058(3) Uani d . . . 1 . .
H H8 0.5102 0.5553 0.8299 0.069 Uiso calc U . R 1 . .
C C9 0.6041(9) 0.5274(4) 0.7776(3) 0.056(3) Uani d . . . 1 . .
C C10 0.6526(8) 0.4823(4) 0.7545(3) 0.049(3) Uani d . . . 1 . .
C C11 0.7852(9) 0.4357(4) 0.7020(3) 0.063(4) Uani d . . . 1 . .
C C12 0.7293(9) 0.4806(4) 0.7194(3) 0.053(3) Uani d . . . 1 . .
C C13 0.7508(9) 0.5263(4) 0.7049(3) 0.055(3) Uani d . . . 1 . .
C C14 0.8258(9) 0.5255(5) 0.6703(3) 0.057(3) Uani d . . . 1 . .
C C15 0.8845(9) 0.4801(4) 0.6549(3) 0.059(3) Uani d . . . 1 . .
C C16 0.8746(9) 0.4363(5) 0.6732(3) 0.063(4) Uani d . . . 1 . .
C C17 0.9721(12) 0.3525(6) 0.6934(4) 0.107(6) Uani d . . . 1 . .
H H17 0.929 0.3544 0.7195 0.128 Uiso calc U . R 1 . .
C C18 0.9558(10) 0.3917(5) 0.6655(3) 0.078(4) Uani d . . . 1 . .
C C19 1.0265(11) 0.3899(5) 0.6270(4) 0.079(4) Uani d . . . 1 . .
C C20 1.0994(11) 0.3461(6) 0.6200(4) 0.098(6) Uani d . . . 1 . .
H H20 1.1436 0.3438 0.5942 0.118 Uiso calc U . R 1 . .
C C21 1.1127(12) 0.3089(6) 0.6449(5) 0.117(7) Uani d . . D 1 . .
C C22 1.0460(13) 0.3114(7) 0.6855(5) 0.131(8) Uani d . . . 1 . .
H H22 1.0547 0.285 0.7055 0.158 Uiso calc U . R 1 . .
C C23 0.6258(9) 0.5728(4) 0.7611(3) 0.055(3) Uani d . . . 1 . .
C C24 0.5765(9) 0.6197(4) 0.7813(3) 0.065(4) Uani d . . . 1 . .
H H24 0.5311 0.62 0.8065 0.078 Uiso calc U . R 1 . .
C C25 0.5926(11) 0.6647(4) 0.7655(4) 0.081(5) Uani d . . D 1 . .
C C26 0.6605(11) 0.6643(5) 0.7288(4) 0.083(5) Uani d . . . 1 . .
H H26 0.6739 0.6947 0.7184 0.099 Uiso calc U . R 1 . .
C C27 0.7106(10) 0.6184(5) 0.7066(3) 0.069(4) Uani d . . . 1 . .
C C28 0.6952(9) 0.5725(4) 0.7238(3) 0.059(3) Uani d . . . 1 . .
C C29 0.8369(9) 0.5731(5) 0.6514(3) 0.060(3) Uani d . . . 1 . .
C C30 0.7818(11) 0.6174(5) 0.6684(3) 0.072(4) Uani d . . . 1 . .
C C31 0.7919(13) 0.6623(5) 0.6479(4) 0.092(5) Uani d . . . 1 . .
H H31 0.7527 0.6931 0.6595 0.11 Uiso calc U . R 1 . .
C C32 0.8590(12) 0.6618(5) 0.6105(4) 0.084(5) Uani d . . D 1 . .
C C33 0.9155(10) 0.6185(5) 0.5959(4) 0.069(4) Uani d . . . 1 . .
H H33 0.9625 0.6187 0.5713 0.083 Uiso calc U . R 1 . .
C C34 0.9109(10) 0.5720(5) 0.6145(3) 0.065(4) Uani d . . . 1 . .
C C35 0.9626(9) 0.4808(5) 0.6185(3) 0.059(3) Uani d . . . 1 . .
C C36 0.9728(9) 0.5239(5) 0.5989(3) 0.063(4) Uani d . . . 1 . .
C C37 1.0439(10) 0.5240(6) 0.5624(3) 0.073(4) Uani d . . . 1 . .
H H37 1.0492 0.5544 0.5487 0.088 Uiso calc U . R 1 . .
C C38 1.1063(9) 0.4787(6) 0.5467(3) 0.067(4) Uani d . . D 1 . .
C C39 1.0952(9) 0.4352(5) 0.5673(3) 0.067(4) Uani d . . . 1 . .
H H39 1.1364 0.4045 0.5565 0.08 Uiso calc U . R 1 . .
C C40 1.0259(10) 0.4346(5) 0.6034(3) 0.065(4) Uani d . . . 1 . .
C C41 0.4570(8) 0.4808(4) 0.8743(3) 0.065(4) Uani d . . D 1 . .
C C42 0.4348(12) 0.4297(5) 0.8848(4) 0.094(5) Uani d . . D 1 . .
C C43 0.3626(9) 0.5213(6) 0.8752(4) 0.098(5) Uani d . . D 1 . .
C C44 0.5139(10) 0.4924(5) 0.9085(3) 0.080(4) Uani d . . D 1 . .
C C45 0.5423(12) 0.7118(4) 0.7906(4) 0.102(6) Uani d . . D 1 . .
C C46 0.5694(17) 0.7067(9) 0.8362(6) 0.060(6) Uiso d . P D 0.5 . .
C C47 0.4301(17) 0.7188(13) 0.7939(10) 0.107(11) Uiso d . P D 0.5 . .
C C48 0.5681(17) 0.7595(7) 0.7704(7) 0.056(6) Uiso d . P D 0.5 . .
C C49 0.8689(13) 0.7100(5) 0.5874(4) 0.109(6) Uani d . . D 1 . .
C C50 0.7962(17) 0.7555(9) 0.6090(8) 0.080(8) Uiso d . P D 0.5 . .
C C51 0.9754(16) 0.7131(11) 0.5852(9) 0.092(9) Uiso d . P D 0.5 . .
C C52 0.8539(18) 0.7054(9) 0.5404(6) 0.065(7) Uiso d . P D 0.5 . .
C C53 1.1824(9) 0.4788(5) 0.5067(3) 0.075(4) Uani d . . D 1 . .
C C54 1.1542(11) 0.5245(5) 0.4788(4) 0.089(5) Uani d . . D 1 . .
C C55 1.2787(10) 0.4787(7) 0.5229(4) 0.098(5) Uani d . . D 1 . .
C C56 1.1993(11) 0.4300(5) 0.4812(4) 0.092(5) Uani d . . D 1 . .
C C57 1.2007(13) 0.2626(7) 0.6379(5) 0.204(15) Uani d . . D 1 . .
C C58 1.2739(18) 0.2655(10) 0.6691(7) 0.069(7) Uiso d . P D 0.5 . .
C C59 1.1603(15) 0.2166(8) 0.6460(6) 0.048(5) Uiso d . P D 0.5 . .
C C60 1.2559(16) 0.2638(8) 0.5922(5) 0.053(6) Uiso d . P D 0.5 . .
C C61 0.4954(10) 0.3175(3) 0.7870(3) 0.066(4) Uani d . . . 1 . .
C C62 0.5169(10) 0.3532(3) 0.7571(3) 0.063(4) Uani d . . . 1 . .
C C63 0.4348(9) 0.3917(3) 0.7540(3) 0.055(4) Uani d . . . 1 . .
C C64 0.3529(10) 0.3882(3) 0.7821(3) 0.060(4) Uani d . . . 1 . .
C C65 0.4262(9) 0.4360(3) 0.7268(3) 0.058(4) Uani d . . . 1 . .
C C66 0.4890(9) 0.4372(4) 0.6889(3) 0.056(4) Uani d . . . 1 . .
H H66 0.536 0.4076 0.6792 0.067 Uiso calc U . R 1 . .
C C67 0.4856(9) 0.4795(4) 0.6649(3) 0.051(3) Uani d . . D 1 . .
C C68 0.4175(8) 0.5237(4) 0.6818(3) 0.049(3) Uani d . . . 1 . .
H H68 0.416 0.554 0.6668 0.059 Uiso calc U . R 1 . .
C C69 0.3538(9) 0.5238(3) 0.7190(3) 0.049(3) Uani d . . . 1 . .
C C70 0.3536(9) 0.4781(3) 0.7403(3) 0.049(3) Uani d . . . 1 . .
C C71 0.2664(9) 0.4281(4) 0.7911(3) 0.056(4) Uani d . . . 1 . .
C C72 0.2759(8) 0.4748(3) 0.7754(3) 0.049(3) Uani d . . . 1 . .
C C73 0.2068(9) 0.5193(4) 0.7905(3) 0.052(3) Uani d . . . 1 . .
C C74 0.1339(8) 0.5160(4) 0.8243(3) 0.046(3) Uani d . . . 1 . .
C C75 0.1223(9) 0.4680(4) 0.8383(3) 0.056(3) Uani d . . . 1 . .
C C76 0.1793(9) 0.4243(4) 0.8188(3) 0.054(3) Uani d . . . 1 . .
C C77 0.1788(11) 0.3388(4) 0.7953(4) 0.075(4) Uani d . . . 1 . .
H H77 0.2221 0.342 0.7701 0.09 Uiso calc U . R 1 . .
C C78 0.1471(10) 0.3779(5) 0.8256(4) 0.073(4) Uani d . . . 1 . .
C C79 0.0780(11) 0.3742(5) 0.8597(4) 0.080(4) Uani d . . . 1 . .
C C80 0.0536(14) 0.3274(7) 0.8652(5) 0.112(6) Uani d . . . 1 . .
H H80 0.0103 0.3237 0.8902 0.135 Uiso calc U . R 1 . .
C C81 0.0857(16) 0.2882(6) 0.8386(6) 0.125(8) Uani d . . D 1 . .
C C82 0.1482(13) 0.2975(6) 0.8019(5) 0.104(6) Uani d . . . 1 . .
H H82 0.1697 0.2724 0.7805 0.125 Uiso calc U . R 1 . .
C C83 0.2821(9) 0.5688(4) 0.7358(3) 0.052(3) Uani d . . . 1 . .
C C84 0.2807(10) 0.6154(4) 0.7170(3) 0.064(4) Uani d . . . 1 . .
H H84 0.3275 0.6173 0.6927 0.076 Uiso calc U . R 1 . .
C C85 0.2138(11) 0.6589(4) 0.7322(4) 0.072(4) Uani d . . D 1 . .
C C86 0.1487(11) 0.6548(4) 0.7679(4) 0.076(4) Uani d . . . 1 . .
H H86 0.1022 0.6841 0.7787 0.091 Uiso calc U . R 1 . .
C C87 0.1467(9) 0.6096(4) 0.7895(3) 0.057(3) Uani d . . . 1 . .
C C88 0.2137(9) 0.5663(4) 0.7719(3) 0.053(3) Uani d . . . 1 . .
C C89 0.0699(9) 0.5593(4) 0.8440(3) 0.054(3) Uani d . . . 1 . .
C C90 0.0782(10) 0.6072(4) 0.8282(3) 0.064(4) Uani d . . . 1 . .
C C91 0.0204(11) 0.6491(5) 0.8495(4) 0.087(5) Uani d . . . 1 . .
H H91 0.0249 0.6807 0.8382 0.105 Uiso calc U . R 1 . .
C C92 -0.0454(11) 0.6474(5) 0.8871(4) 0.089(5) Uani d . . D 1 . .
C C93 -0.0569(11) 0.5999(5) 0.9006(4) 0.079(4) Uani d . . . 1 . .
H H93 -0.1063 0.5972 0.9235 0.095 Uiso calc U . R 1 . .
C C94 0.0032(9) 0.5571(4) 0.8807(3) 0.062(4) Uani d . . . 1 . .
C C95 0.0443(9) 0.4645(5) 0.8741(3) 0.060(3) Uani d . . . 1 . .
C C96 -0.0090(9) 0.5091(5) 0.8962(3) 0.063(4) Uani d . . . 1 . .
C C97 -0.0748(9) 0.5022(5) 0.9322(4) 0.072(4) Uani d . . . 1 . .
H H97 -0.116 0.5313 0.9462 0.087 Uiso calc U . R 1 . .
C C98 -0.0843(10) 0.4585(7) 0.9484(4) 0.086(5) Uani d . . D 1 . .
C C99 -0.0340(10) 0.4151(6) 0.9239(4) 0.086(5) Uani d . . . 1 . .
H H99 -0.0447 0.3836 0.9324 0.103 Uiso calc U . R 1 . .
C C100 0.0300(9) 0.4193(5) 0.8878(4) 0.070(4) Uani d . . . 1 . .
C C101 0.5449(8) 0.4821(3) 0.6207(3) 0.055(3) Uani d . . D 1 . .
C C102 0.6183(10) 0.4325(4) 0.6094(4) 0.012(3) Uiso d . P D 0.5 . .
C C103 0.4761(9) 0.4919(5) 0.5869(4) 0.036(3) Uiso d . P D 0.75 . .
C C104 0.6005(10) 0.5235(5) 0.6202(4) 0.013(3) Uiso d . P D 0.5 . .
C C105 0.2011(12) 0.7082(4) 0.7083(4) 0.098(6) Uani d . . D 1 . .
C C106 0.2018(14) 0.7497(6) 0.7395(5) 0.040(5) Uiso d . P D 0.5 . .
C C107 0.2828(15) 0.7045(9) 0.6704(6) 0.064(7) Uiso d . P D 0.5 . .
C C108 0.1025(15) 0.7216(10) 0.6905(8) 0.070(7) Uiso d . P D 0.5 . .
C C109 -0.1075(11) 0.6949(5) 0.9111(4) 0.108(6) Uani d . . D 1 . .
C C110 -0.0900(16) 0.7411(7) 0.8884(6) 0.049(6) Uiso d . P D 0.5 . .
C C111 -0.0789(18) 0.6911(9) 0.9569(6) 0.066(7) Uiso d . P D 0.5 . .
C C112 -0.2155(14) 0.6931(8) 0.9163(7) 0.056(6) Uiso d . P D 0.5 . .
C C113 -0.1589(9) 0.4533(6) 0.9879(3) 0.094(5) Uani d . . D 1 . .
C C114 -0.1193(15) 0.4696(8) 1.0252(6) 0.051(6) Uiso d . P D 0.5 . .
C C115 -0.2610(12) 0.4825(6) 0.9820(6) 0.033(4) Uiso d . P D 0.5 . .
C C116 -0.1638(15) 0.3974(6) 0.9970(6) 0.044(5) Uiso d . P D 0.5 . .
C C117 0.0468(18) 0.2405(7) 0.8448(6) 0.199(14) Uani d . . D 1 . .
C C118 -0.0392(18) 0.2459(12) 0.8803(8) 0.096(10) Uiso d . P D 0.5 . .
C C119 0.019(2) 0.2250(11) 0.8027(7) 0.091(9) Uiso d . P D 0.5 . .
C C120 0.1386(18) 0.2016(12) 0.8548(9) 0.090(9) Uiso d . P D 0.5 . .
C C121 0.5643(12) 0.2731(4) 0.7991(3) 0.087(5) Uani d . . . 1 . .
C C122 0.6318(11) 0.2387(4) 0.7728(3) 0.092(6) Uani d . . . 1 . .
C C123 0.6856(13) 0.1997(4) 0.7969(4) 0.106(7) Uani d . . . 1 . .
C C124 0.6560(12) 0.2042(4) 0.8403(3) 0.094(6) Uani d . . . 1 . .
C C125 0.7605(15) 0.1573(5) 0.7797(4) 0.136(9) Uani d . . . 1 . .
C C126 0.8170(15) 0.1579(5) 0.7394(4) 0.142(9) Uani d . . . 1 . .
H H126 0.8103 0.188 0.7238 0.17 Uiso calc U . R 1 . .
C C127 0.8826(14) 0.1150(5) 0.7223(4) 0.132(9) Uani d . . D 1 . .
C C128 0.8932(15) 0.0729(5) 0.7482(4) 0.143(9) Uani d . . . 1 . .
H H128 0.9376 0.0432 0.7368 0.171 Uiso calc U . R 1 . .
C C129 0.8442(15) 0.0710(5) 0.7889(4) 0.139(9) Uani d . . . 1 . .
C C130 0.7820(13) 0.1159(4) 0.8068(4) 0.107(7) Uani d . . . 1 . .
C C131 0.6881(12) 0.1647(5) 0.8702(4) 0.100(6) Uani d . . . 1 . .
C C132 0.7393(12) 0.1188(5) 0.8516(4) 0.102(6) Uani d . . . 1 . .
C C133 0.7528(13) 0.0755(5) 0.8756(4) 0.101(6) Uani d . . . 1 . .
C C134 0.7050(12) 0.0763(4) 0.9184(4) 0.098(6) Uani d . . . 1 . .
C C135 0.6579(11) 0.1223(4) 0.9383(4) 0.089(5) Uani d . . . 1 . .
C C136 0.6562(12) 0.1674(5) 0.9148(4) 0.092(6) Uani d . . . 1 . .
C C137 0.6544(13) 0.2557(6) 0.9276(4) 0.105(6) Uani d . . . 1 . .
H H137 0.6944 0.2547 0.9007 0.125 Uiso calc U . R 1 . .
C C138 0.6248(12) 0.2144(4) 0.9402(4) 0.088(5) Uani d . . . 1 . .
C C139 0.5672(12) 0.2150(5) 0.9805(4) 0.092(5) Uani d . . . 1 . .
C C140 0.5377(13) 0.2608(4) 1.0043(4) 0.090(5) Uani d . . . 1 . .
H H140 0.4987 0.2616 1.0314 0.108 Uiso calc U . R 1 . .
C C141 0.5629(12) 0.3024(5) 0.9900(4) 0.084(5) Uani d . . D 1 . .
C C142 0.6307(13) 0.2996(6) 0.9511(4) 0.098(5) Uani d . . . 1 . .
H H142 0.658 0.3266 0.9418 0.118 Uiso calc U . R 1 . .
C C143 0.8561(17) 0.0266(5) 0.8140(5) 0.155(11) Uani d . . . 1 . .
C C144 0.9179(16) -0.0192(5) 0.7971(5) 0.150(10) Uani d . . . 1 . .
H H144 0.9478 -0.021 0.7682 0.18 Uiso calc U . R 1 . .
C C145 0.9352(13) -0.0619(5) 0.8229(5) 0.107(6) Uani d . . D 1 . .
C C146 0.8872(14) -0.0583(5) 0.8644(4) 0.124(8) Uani d . . . 1 . .
H H146 0.8963 -0.0872 0.8816 0.149 Uiso calc U . R 1 . .
C C147 0.8291(13) -0.0162(5) 0.8815(4) 0.107(7) Uani d . . . 1 . .
C C148 0.8146(13) 0.0286(5) 0.8573(4) 0.112(7) Uani d . . . 1 . .
C C149 0.7175(14) 0.0313(5) 0.9436(4) 0.117(7) Uani d . . . 1 . .
C C150 0.7759(13) -0.0144(5) 0.9256(4) 0.115(7) Uani d . . . 1 . .
C C151 0.7922(14) -0.0554(5) 0.9522(4) 0.130(8) Uani d . . . 1 . .
H H151 0.8381 -0.0849 0.9415 0.156 Uiso calc U . R 1 . .
C C152 0.7447(13) -0.0552(5) 0.9937(4) 0.113(7) Uani d . . D 1 . .
C C153 0.6796(13) -0.0107(5) 1.0086(4) 0.102(6) Uani d . . . 1 . .
H H153 0.6452 -0.0097 1.0368 0.122 Uiso calc U . R 1 . .
C C154 0.6632(12) 0.0312(4) 0.9847(4) 0.095(6) Uani d . . . 1 . .
C C155 0.6052(11) 0.1239(4) 0.9810(4) 0.083(5) Uani d . . . 1 . .
C C156 0.6025(12) 0.0783(4) 1.0032(4) 0.090(5) Uani d . . . 1 . .
C C157 0.5392(13) 0.0795(5) 1.0408(4) 0.100(6) Uani d . . . 1 . .
H H157 0.5322 0.0489 1.0535 0.12 Uiso calc U . R 1 . .
C C158 0.4842(15) 0.1246(5) 1.0612(4) 0.128(8) Uani d . . D 1 . .
C C159 0.4923(14) 0.1677(4) 1.0397(4) 0.112(7) Uani d . . . 1 . .
H H159 0.4547 0.1987 1.0517 0.135 Uiso calc U . R 1 . .
C C160 0.5544(13) 0.1678(4) 1.0004(4) 0.089(5) Uani d . . . 1 . .
C C161 0.9567(14) 0.1136(5) 0.6805(4) 0.175(13) Uani d . . D 1 . .
C C162 0.9246(13) 0.1634(6) 0.6561(5) 0.034(5) Uiso d . P D 0.5 . .
C C163 1.0623(16) 0.1071(9) 0.6889(7) 0.058(7) Uiso d . P D 0.5 . .
C C164 0.9437(17) 0.0716(7) 0.6530(7) 0.061(6) Uiso d . P D 0.5 . .
C C165 1.0074(13) -0.1113(5) 0.8054(4) 0.131(8) Uani d . . D 1 . .
C C166 1.0977(18) -0.1213(11) 0.8274(8) 0.079(8) Uiso d . P D 0.5 . .
C C167 1.0325(16) -0.1074(8) 0.7565(5) 0.050(6) Uiso d . P D 0.5 . .
C C168 0.9523(16) -0.1526(8) 0.8153(7) 0.057(6) Uiso d . P D 0.5 . .
C C169 0.7544(13) -0.1019(5) 1.0230(5) 0.140(9) Uani d . . D 1 . .
C C170 0.8357(15) -0.1442(8) 0.9997(7) 0.066(7) Uiso d . P D 0.5 . .
C C171 0.7902(19) -0.0888(10) 1.0633(7) 0.078(8) Uiso d . P D 0.5 . .
C C172 0.6550(14) -0.1144(8) 1.0322(7) 0.051(6) Uiso d . P D 0.5 . .
C C173 0.4173(15) 0.1242(5) 1.1030(5) 0.146(10) Uani d . . D 1 . .
C C174 0.3137(19) 0.1556(11) 1.1001(11) 0.109(11) Uiso d . P D 0.5 . .
C C175 0.474(2) 0.1416(13) 1.1347(12) 0.123(13) Uiso d . P D 0.5 . .
C C176 0.4053(15) 0.0723(6) 1.1180(6) 0.045(5) Uiso d . P D 0.5 . .
C C177 0.5286(13) 0.3502(5) 1.0172(4) 0.107(6) Uani d . . D 1 . .
C C178 0.4236(15) 0.3613(11) 1.0421(9) 0.088(9) Uiso d . P D 0.5 . .
C C179 0.5343(16) 0.3979(7) 0.9918(6) 0.054(6) Uiso d . P D 0.5 . .
C C180 0.596(2) 0.3427(13) 1.0520(9) 0.111(11) Uiso d . P D 0.5 . .
C C181 0.6601(11) 0.2725(4) 0.6989(3) 0.086(4) Uani d . . . 1 . .
C C182 0.6332(11) 0.2360(4) 0.7266(3) 0.086(4) Uani d . . . 1 . .
C C183 0.6205(12) 0.1960(4) 0.7037(3) 0.094(6) Uani d . . . 1 . .
C C184 0.6433(13) 0.1979(4) 0.6606(4) 0.101(6) Uani d . . . 1 . .
C C185 0.5927(14) 0.1506(4) 0.7225(4) 0.115(7) Uani d . . . 1 . .
C C186 0.5441(14) 0.1495(4) 0.7633(4) 0.118(8) Uani d . . . 1 . .
H H186 0.5222 0.1794 0.7796 0.142 Uiso calc U . R 1 . .
C C187 0.5266(16) 0.1060(4) 0.7809(4) 0.136(9) Uani d . . D 1 . .
C C188 0.5647(17) 0.0618(5) 0.7569(4) 0.139(9) Uani d . . . 1 . .
H H188 0.5527 0.0315 0.7684 0.167 Uiso calc U . R 1 . .
C C189 0.6195(17) 0.0615(4) 0.7168(4) 0.147(10) Uani d . . . 1 . .
C C190 0.6271(16) 0.1074(4) 0.6971(4) 0.137(9) Uani d . . . 1 . .
C C191 0.6574(15) 0.1562(4) 0.6317(4) 0.119(8) Uani d . . . 1 . .
C C192 0.6607(17) 0.1099(5) 0.6524(4) 0.139(9) Uani d . . . 1 . .
C C193 0.6949(18) 0.0646(4) 0.6283(4) 0.160(11) Uani d . . . 1 . .
C C194 0.7328(19) 0.0669(5) 0.5838(4) 0.172(12) Uani d . . . 1 . .
C C195 0.7207(16) 0.1139(4) 0.5640(4) 0.134(9) Uani d . . . 1 . .
C C196 0.6691(15) 0.1585(4) 0.5858(4) 0.116(7) Uani d . . . 1 . .
C C197 0.5570(13) 0.2405(4) 0.5765(4) 0.098(6) Uani d . . . 1 . .
H H197 0.5202 0.2366 0.6034 0.117 Uiso calc U . R 1 . .
C C198 0.6411(15) 0.2021(4) 0.5614(4) 0.113(7) Uani d . . . 1 . .
C C199 0.6815(13) 0.2056(4) 0.5189(4) 0.100(6) Uani d . . . 1 . .
C C200 0.6487(12) 0.2486(4) 0.4951(4) 0.099(6) Uani d . . . 1 . .
H H200 0.6798 0.2504 0.4666 0.119 Uiso calc U . R 1 . .
C C201 0.5728(13) 0.2885(4) 0.5114(4) 0.097(6) Uani d . . D 1 . .
C C202 0.5278(13) 0.2820(5) 0.5538(4) 0.102(6) Uani d . . . 1 . .
H H202 0.4754 0.3078 0.5665 0.123 Uiso calc U . R 1 . .
C C203 0.661(2) 0.0154(5) 0.6928(4) 0.177(12) Uani d . . . 1 . .
C C204 0.672(2) -0.0304(5) 0.7115(5) 0.193(14) Uani d . . . 1 . .
H H204 0.6526 -0.0318 0.7414 0.231 Uiso calc U . R 1 . .
C C205 0.710(2) -0.0765(5) 0.6883(5) 0.185(13) Uani d . . D 1 . .
C C206 0.744(2) -0.0730(5) 0.6467(4) 0.185(13) Uani d . . . 1 . .
H H206 0.7706 -0.1027 0.6305 0.222 Uiso calc U . R 1 . .
C C207 0.741(2) -0.0270(5) 0.6261(4) 0.210(16) Uani d . . . 1 . .
C C208 0.696(2) 0.0183(5) 0.6489(4) 0.174(12) Uani d . . . 1 . .
C C209 0.7762(15) 0.0204(2) 0.5597(3) 0.174(12) Uani d . . G 1 . .
C C210 0.7766(16) -0.0254(3) 0.5787(2) 0.236(18) Uani d . . G 1 . .
C C211 0.8117(16) -0.0688(2) 0.5546(3) 0.233(18) Uani d . . G 1 . .
H H211 0.812 -0.1002 0.5676 0.279 Uiso calc U . R 1 . .
C C212 0.8462(16) -0.0664(2) 0.5114(3) 0.217(16) Uani d . . DG 1 . .
C C213 0.8458(16) -0.0205(3) 0.4924(2) 0.199(15) Uani d . . G 1 . .
H H213 0.8694 -0.0188 0.4628 0.238 Uiso calc U . R 1 . .
C C214 0.8107(15) 0.0229(2) 0.5165(3) 0.229(17) Uani d . . G 1 . .
C C215 0.7565(16) 0.1157(4) 0.5185(4) 0.144(10) Uani d . . . 1 . .
C C216 0.803(2) 0.0718(5) 0.4949(5) 0.190(14) Uani d . . . 1 . .
C C217 0.860(2) 0.0750(5) 0.4559(4) 0.203(15) Uani d . . . 1 . .
H H217 0.9047 0.0458 0.4439 0.243 Uiso calc U . R 1 . .
C C218 0.8535(18) 0.1203(5) 0.4335(4) 0.163(11) Uani d . . D 1 . .
C C219 0.7998(17) 0.1632(5) 0.4571(4) 0.159(11) Uani d . . . 1 . .
H H219 0.7987 0.1949 0.4445 0.191 Uiso calc U . R 1 . .
C C220 0.7497(16) 0.1615(5) 0.4968(4) 0.123(8) Uani d . . . 1 . .
C C221 0.4571(13) 0.1031(4) 0.8232(3) 0.153(11) Uani d . . D 1 . .
C C222 0.5177(13) 0.0657(6) 0.8523(6) 0.038(5) Uiso d . P D 0.5 . .
C C223 0.3642(17) 0.0877(9) 0.8165(8) 0.071(8) Uiso d . P D 0.5 . .
C C224 0.4264(13) 0.1544(5) 0.8460(5) 0.032(4) Uiso d . P D 0.5 . .
C C225 0.7182(14) -0.1291(5) 0.7097(4) 0.173(13) Uani d . . D 1 . .
C C226 0.6917(15) -0.1230(8) 0.7586(5) 0.049(6) Uiso d . P D 0.5 . .
C C227 0.8263(14) -0.1598(9) 0.7002(7) 0.064(7) Uiso d . P D 0.5 . .
C C228 0.6534(17) -0.1556(10) 0.6902(8) 0.071(8) Uiso d . P D 0.5 . .
C C229 0.8938(17) -0.1135(4) 0.4839(4) 0.220(17) Uani d . . D 1 . .
C C230 1.0042(15) -0.1189(9) 0.4701(8) 0.064(7) Uiso d . P D 0.5 . .
C C231 0.8814(18) -0.1605(8) 0.5103(7) 0.065(7) Uiso d . P D 0.5 . .
C C232 0.8353(19) -0.1093(11) 0.4460(8) 0.083(8) Uiso d . P D 0.5 . .
C C233 0.8982(15) 0.1239(5) 0.3870(4) 0.172(12) Uani d . . D 1 . .
C C234 0.9592(18) 0.1627(9) 0.3860(8) 0.072(7) Uiso d . P D 0.5 . .
C C235 0.9656(16) 0.0732(7) 0.3719(8) 0.065(7) Uiso d . P D 0.5 . .
C C236 0.8152(17) 0.1391(10) 0.3598(9) 0.077(8) Uiso d . P D 0.5 . .
C C237 0.5330(13) 0.3342(5) 0.4855(4) 0.117(7) Uani d . . D 1 . .
C C238 0.5318(14) 0.3802(6) 0.5114(5) 0.036(5) Uiso d . P D 0.5 . .
C C239 0.5999(12) 0.3347(6) 0.4428(5) 0.030(4) Uiso d . P D 0.5 . .
C C240 0.4297(16) 0.3338(10) 0.4778(8) 0.074(8) Uiso d . P D 0.5 . .
S S1 0.7770(3) 0.33720(10) 0.68304(9) 0.0766(13) Uani d . . . 1 . .
S S2 0.3779(3) 0.33318(9) 0.81122(8) 0.0687(12) Uani d . . . 1 . .
S S3 0.5638(3) 0.25857(10) 0.85236(8) 0.0881(15) Uani d . . . 1 . .
S S4 0.6713(3) 0.25399(9) 0.64552(8) 0.0896(15) Uani d . . . 1 . .
C C241 0.1632(13) 0.5510(6) 0.6462(5) 0.145(9) Uani d . . D 1 . .
H H24A 0.1425 0.5266 0.6301 0.174 Uiso calc U . R 1 . .
H H24B 0.2191 0.5328 0.6598 0.174 Uiso calc U . R 1 . .
C C242 0.0783(15) 0.5762(7) 0.6812(5) 0.136(7) Uani d . . D 1 . .
H H24C 0.0236 0.5958 0.6676 0.164 Uiso calc U . R 1 . .
H H24D 0.1001 0.5994 0.6983 0.164 Uiso calc U . R 1 . .
Cl Cl1 0.1981(5) 0.5950(2) 0.61172(17) 0.147(2) Uani d . . D 1 . .
Cl Cl2 0.0391(5) 0.5309(2) 0.71492(16) 0.1368(19) Uani d . . D 1 . .
C C243 0.7904(15) 0.4997(6) 0.8447(6) 0.139(8) Uani d . . D 1 . .
H H24E 0.8232 0.4784 0.8663 0.167 Uiso calc U . R 1 . .
H H24F 0.7418 0.4837 0.8363 0.167 Uiso calc U . R 1 . .
C C244 0.8646(14) 0.5035(6) 0.8060(6) 0.132(7) Uani d . . D 1 . .
H H24G 0.9136 0.5195 0.8141 0.158 Uiso calc U . R 1 . .
H H24H 0.8323 0.524 0.7839 0.158 Uiso calc U . R 1 . .
Cl Cl3 0.7303(4) 0.5587(2) 0.86759(16) 0.1302(18) Uani d . . D 1 . .
Cl Cl4 0.9212(5) 0.4436(2) 0.78599(17) 0.144(2) Uani d . . D 1 . .
C C245 0.800(2) 0.3098(8) 0.5513(8) 0.110(9) Uani d . P D 0.5 . .
H H24I 0.8014 0.3304 0.5759 0.132 Uiso calc U P R 0.5 . .
H H24J 0.7331 0.3057 0.5538 0.132 Uiso calc U P R 0.5 . .
C C246 0.8657(17) 0.2573(8) 0.5581(10) 0.110(9) Uani d . P D 0.5 . .
H H24K 0.8328 0.2387 0.5802 0.132 Uiso calc U P R 0.5 . .
H H24L 0.8847 0.2377 0.5313 0.132 Uiso calc U P R 0.5 . .
Cl Cl5 0.8179(9) 0.3466(4) 0.5050(4) 0.150(4) Uani d . P D 0.5 . .
Cl Cl6 0.9653(14) 0.2714(5) 0.5746(5) 0.217(9) Uani d . P D 0.5 . .
O O1 0.7570(11) 0.3750(5) 0.8760(5) 0.053(4) Uiso d . P . 0.5 . .
O O2 0.7710(12) 0.6126(6) 0.0387(5) 0.061(4) Uiso d . P . 0.5 . .
O O3 0.3367(12) 0.3866(6) 0.6176(5) 0.068(5) Uiso d . P . 0.5 . .
O O4 0.3248(17) 0.2511(8) 0.9185(7) 0.030(6) 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'
S S 0.1246 0.1234 '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
C2 C1 C181 . . 125.9(12) ?
C2 C1 S1 . . 113.2(10) ?
C181 C1 S1 . . 120.8(8) ?
C1 C2 C3 . . 109.4(11) ?
C1 C2 C62 . . 126.5(13) ?
C3 C2 C62 . . 123.7(9) ?
C4 C3 C5 . . 118.6(11) ?
C4 C3 C2 . . 114.1(10) ?
C5 C3 C2 . . 127.2(10) ?
C3 C4 C11 . . 121.5(9) ?
C3 C4 S1 . . 110.3(9) ?
C11 C4 S1 . . 127.6(7) ?
C6 C5 C10 . . 120.1(9) ?
C6 C5 C3 . . 122.6(10) ?
C10 C5 C3 . . 117.2(8) ?
C7 C6 C5 . . 122.5(10) ?
C7 C6 H6 . . 118.8 ?
C5 C6 H6 . . 118.8 ?
C6 C7 C8 . . 116.8(8) ?
C6 C7 C41 . . 124.0(10) ?
C8 C7 C41 . . 119.1(9) ?
C9 C8 C7 . . 123.0(10) ?
C9 C8 H8 . . 118.5 ?
C7 C8 H8 . . 118.5 ?
C8 C9 C23 . . 123.2(10) ?
C8 C9 C10 . . 119.1(10) ?
C23 C9 C10 . . 117.7(9) ?
C5 C10 C12 . . 120.5(9) ?
C5 C10 C9 . . 117.4(9) ?
C12 C10 C9 . . 122.1(10) ?
C12 C11 C16 . . 117.6(11) ?
C12 C11 C4 . . 116.5(10) ?
C16 C11 C4 . . 125.5(10) ?
C11 C12 C13 . . 120.8(10) ?
C11 C12 C10 . . 121.1(10) ?
C13 C12 C10 . . 118.0(10) ?
C28 C13 C14 . . 120.1(11) ?
C28 C13 C12 . . 120.9(9) ?
C14 C13 C12 . . 119.0(10) ?
C15 C14 C13 . . 119.2(11) ?
C15 C14 C29 . . 122.5(9) ?
C13 C14 C29 . . 118.3(11) ?
C16 C15 C14 . . 121.9(9) ?
C16 C15 C35 . . 120.4(11) ?
C14 C15 C35 . . 117.6(10) ?
C15 C16 C11 . . 118.6(11) ?
C15 C16 C18 . . 119.4(11) ?
C11 C16 C18 . . 121.9(11) ?
C22 C17 C18 . . 123.5(12) ?
C22 C17 H17 . . 118.3 ?
C18 C17 H17 . . 118.3 ?
C17 C18 C19 . . 117.6(12) ?
C17 C18 C16 . . 124.2(10) ?
C19 C18 C16 . . 118.1(11) ?
C20 C19 C40 . . 124.6(11) ?
C20 C19 C18 . . 116.0(12) ?
C40 C19 C18 . . 118.6(12) ?
C21 C20 C19 . . 126.4(12) ?
C21 C20 H20 . . 116.8 ?
C19 C20 H20 . . 116.8 ?
C20 C21 C22 . . 118.3(12) ?
C20 C21 C57 . . 124.7(13) ?
C22 C21 C57 . . 116.7(13) ?
C17 C22 C21 . . 117.8(13) ?
C17 C22 H22 . . 121.1 ?
C21 C22 H22 . . 121.1 ?
C9 C23 C28 . . 120.8(10) ?
C9 C23 C24 . . 120.8(9) ?
C28 C23 C24 . . 118.4(10) ?
C25 C24 C23 . . 122.7(9) ?
C25 C24 H24 . . 118.6 ?
C23 C24 H24 . . 118.6 ?
C24 C25 C26 . . 118.7(11) ?
C24 C25 C45 . . 118.8(10) ?
C26 C25 C45 . . 122.3(11) ?
C25 C26 C27 . . 121.1(11) ?
C25 C26 H26 . . 119.5 ?
C27 C26 H26 . . 119.5 ?
C28 C27 C26 . . 119.5(10) ?
C28 C27 C30 . . 118.7(11) ?
C26 C27 C30 . . 121.6(11) ?
C13 C28 C27 . . 120.8(10) ?
C13 C28 C23 . . 119.8(10) ?
C27 C28 C23 . . 119.4(10) ?
C30 C29 C34 . . 120.4(11) ?
C30 C29 C14 . . 121.6(10) ?
C34 C29 C14 . . 118.0(11) ?
C29 C30 C31 . . 119.5(11) ?
C29 C30 C27 . . 120.2(11) ?
C31 C30 C27 . . 120.3(12) ?
C32 C31 C30 . . 120.9(13) ?
C32 C31 H31 . . 119.5 ?
C30 C31 H31 . . 119.5 ?
C33 C32 C31 . . 118.4(11) ?
C33 C32 C49 . . 120.2(11) ?
C31 C32 C49 . . 121.4(12) ?
C32 C33 C34 . . 124.5(11) ?
C32 C33 H33 . . 117.8 ?
C34 C33 H33 . . 117.8 ?
C33 C34 C29 . . 116.1(11) ?
C33 C34 C36 . . 125.3(10) ?
C29 C34 C36 . . 118.6(11) ?
C36 C35 C40 . . 120.1(10) ?
C36 C35 C15 . . 121.7(11) ?
C40 C35 C15 . . 118.2(11) ?
C35 C36 C37 . . 121.4(12) ?
C35 C36 C34 . . 121.4(9) ?
C37 C36 C34 . . 117.2(12) ?
C38 C37 C36 . . 119.2(12) ?
C38 C37 H37 . . 120.4 ?
C36 C37 H37 . . 120.4 ?
C39 C38 C37 . . 118.4(10) ?
C39 C38 C53 . . 122.3(11) ?
C37 C38 C53 . . 119.2(12) ?
C38 C39 C40 . . 122.9(12) ?
C38 C39 H39 . . 118.5 ?
C40 C39 H39 . . 118.5 ?
C39 C40 C19 . . 120.7(12) ?
C39 C40 C35 . . 117.9(11) ?
C19 C40 C35 . . 121.0(10) ?
C7 C41 C43 . . 109.0(9) ?
C7 C41 C44 . . 108.6(9) ?
C43 C41 C44 . . 109.5(10) ?
C7 C41 C42 . . 111.6(9) ?
C43 C41 C42 . . 110.3(11) ?
C44 C41 C42 . . 107.8(10) ?
C25 C45 C48 . . 114.1(13) ?
C25 C45 C46 . . 109.5(14) ?
C48 C45 C46 . . 108.0(14) ?
C25 C45 C47 . . 108.3(18) ?
C48 C45 C47 . . 108.1(16) ?
C46 C45 C47 . . 108.7(15) ?
C32 C49 C50 . . 111.8(14) ?
C32 C49 C51 . . 107.6(17) ?
C50 C49 C51 . . 112.7(16) ?
C32 C49 C52 . . 108.2(14) ?
C50 C49 C52 . . 110.6(15) ?
C51 C49 C52 . . 105.6(14) ?
C54 C53 C56 . . 111.3(10) ?
C54 C53 C38 . . 112.6(10) ?
C56 C53 C38 . . 109.5(10) ?
C54 C53 C55 . . 109.4(11) ?
C56 C53 C55 . . 107.4(11) ?
C38 C53 C55 . . 106.4(9) ?
C59 C57 C60 . . 112.7(15) ?
C59 C57 C21 . . 107.1(17) ?
C60 C57 C21 . . 109.2(14) ?
C59 C57 C58 . . 111.7(14) ?
C60 C57 C58 . . 106.5(16) ?
C21 C57 C58 . . 109.5(18) ?
C62 C61 C121 . . 126.0(11) ?
C62 C61 S2 . . 112.3(8) ?
C121 C61 S2 . . 121.6(7) ?
C63 C62 C61 . . 111.2(10) ?
C63 C62 C2 . . 124.5(8) ?
C61 C62 C2 . . 123.7(11) ?
C64 C63 C62 . . 114.5(8) ?
C64 C63 C65 . . 116.9(10) ?
C62 C63 C65 . . 128.5(10) ?
C63 C64 C71 . . 124.3(8) ?
C63 C64 S2 . . 109.8(8) ?
C71 C64 S2 . . 125.0(7) ?
C70 C65 C66 . . 119.8(8) ?
C70 C65 C63 . . 117.8(8) ?
C66 C65 C63 . . 122.4(9) ?
C67 C66 C65 . . 122.4(9) ?
C67 C66 H66 . . 118.8 ?
C65 C66 H66 . . 118.8 ?
C66 C67 C68 . . 116.9(8) ?
C66 C67 C101 . . 125.1(9) ?
C68 C67 C101 . . 117.9(8) ?
C69 C68 C67 . . 122.1(8) ?
C69 C68 H68 . . 118.9 ?
C67 C68 H68 . . 118.9 ?
C68 C69 C70 . . 118.8(9) ?
C68 C69 C83 . . 122.4(8) ?
C70 C69 C83 . . 118.8(9) ?
C65 C70 C69 . . 119.2(9) ?
C65 C70 C72 . . 120.3(8) ?
C69 C70 C72 . . 120.5(9) ?
C72 C71 C76 . . 119.6(9) ?
C72 C71 C64 . . 115.0(9) ?
C76 C71 C64 . . 124.9(8) ?
C71 C72 C73 . . 121.1(9) ?
C71 C72 C70 . . 120.0(8) ?
C73 C72 C70 . . 118.7(8) ?
C74 C73 C72 . . 118.4(9) ?
C74 C73 C88 . . 121.2(10) ?
C72 C73 C88 . . 120.4(9) ?
C73 C74 C89 . . 121.1(9) ?
C73 C74 C75 . . 119.3(9) ?
C89 C74 C75 . . 119.6(9) ?
C76 C75 C74 . . 122.3(9) ?
C76 C75 C95 . . 118.3(10) ?
C74 C75 C95 . . 119.4(10) ?
C75 C76 C71 . . 116.4(9) ?
C75 C76 C78 . . 119.8(10) ?
C71 C76 C78 . . 123.7(10) ?
C82 C77 C78 . . 120.1(12) ?
C82 C77 H77 . . 120.0 ?
C78 C77 H77 . . 120.0 ?
C79 C78 C77 . . 118.8(12) ?
C79 C78 C76 . . 119.6(13) ?
C77 C78 C76 . . 121.2(10) ?
C78 C79 C80 . . 116.4(14) ?
C78 C79 C100 . . 119.4(11) ?
C80 C79 C100 . . 124.1(11) ?
C81 C80 C79 . . 126.5(13) ?
C81 C80 H80 . . 116.8 ?
C79 C80 H80 . . 116.8 ?
C80 C81 C82 . . 112.8(13) ?
C80 C81 C117 . . 122.8(15) ?
C82 C81 C117 . . 123.9(16) ?
C77 C82 C81 . . 124.8(16) ?
C77 C82 H82 . . 117.6 ?
C81 C82 H82 . . 117.6 ?
C84 C83 C88 . . 118.3(10) ?
C84 C83 C69 . . 121.5(9) ?
C88 C83 C69 . . 120.2(8) ?
C83 C84 C85 . . 123.0(10) ?
C83 C84 H84 . . 118.5 ?
C85 C84 H84 . . 118.5 ?
C86 C85 C84 . . 116.7(9) ?
C86 C85 C105 . . 119.3(11) ?
C84 C85 C105 . . 123.5(10) ?
C85 C86 C87 . . 124.0(10) ?
C85 C86 H86 . . 118.0 ?
C87 C86 H86 . . 118.0 ?
C88 C87 C86 . . 117.2(10) ?
C88 C87 C90 . . 120.6(9) ?
C86 C87 C90 . . 122.2(10) ?
C83 C88 C87 . . 120.8(9) ?
C83 C88 C73 . . 120.8(9) ?
C87 C88 C73 . . 118.4(10) ?
C94 C89 C74 . . 122.0(9) ?
C94 C89 C90 . . 118.4(10) ?
C74 C89 C90 . . 119.4(9) ?
C91 C90 C89 . . 119.0(10) ?
C91 C90 C87 . . 122.5(10) ?
C89 C90 C87 . . 118.6(9) ?
C90 C91 C92 . . 123.2(12) ?
C90 C91 H91 . . 118.4 ?
C92 C91 H91 . . 118.4 ?
C91 C92 C93 . . 116.7(11) ?
C91 C92 C109 . . 122.4(12) ?
C93 C92 C109 . . 120.8(11) ?
C94 C93 C92 . . 120.7(11) ?
C94 C93 H93 . . 119.6 ?
C92 C93 H93 . . 119.6 ?
C93 C94 C89 . . 121.5(11) ?
C93 C94 C96 . . 119.1(10) ?
C89 C94 C96 . . 119.2(10) ?
C100 C95 C96 . . 120.8(10) ?
C100 C95 C75 . . 120.9(11) ?
C96 C95 C75 . . 118.0(10) ?
C97 C96 C95 . . 114.9(11) ?
C97 C96 C94 . . 124.3(11) ?
C95 C96 C94 . . 120.9(9) ?
C98 C97 C96 . . 125.6(13) ?
C98 C97 H97 . . 117.2 ?
C96 C97 H97 . . 117.2 ?
C97 C98 C99 . . 117.2(11) ?
C97 C98 C113 . . 123.2(15) ?
C99 C98 C113 . . 118.8(13) ?
C100 C99 C98 . . 119.6(13) ?
C100 C99 H99 . . 120.2 ?
C98 C99 H99 . . 120.2 ?
C95 C100 C99 . . 121.4(13) ?
C95 C100 C79 . . 118.3(9) ?
C99 C100 C79 . . 120.0(12) ?
C102 C101 C67 . . 110.4(8) ?
C102 C101 C103 . . 107.3(9) ?
C67 C101 C103 . . 109.3(9) ?
C102 C101 C104 . . 108.7(10) ?
C67 C101 C104 . . 109.9(9) ?
C103 C101 C104 . . 111.1(9) ?
C85 C105 C107 . . 110.2(13) ?
C85 C105 C106 . . 108.8(12) ?
C107 C105 C106 . . 110.5(14) ?
C85 C105 C108 . . 110.9(14) ?
C107 C105 C108 . . 107.6(14) ?
C106 C105 C108 . . 108.9(13) ?
C110 C109 C92 . . 111.2(13) ?
C110 C109 C112 . . 112.2(14) ?
C92 C109 C112 . . 108.3(15) ?
C110 C109 C111 . . 111.8(15) ?
C92 C109 C111 . . 106.0(14) ?
C112 C109 C111 . . 106.9(13) ?
C114 C113 C115 . . 115.7(13) ?
C114 C113 C98 . . 104.6(13) ?
C115 C113 C98 . . 110.8(12) ?
C114 C113 C116 . . 106.1(12) ?
C115 C113 C116 . . 106.8(12) ?
C98 C113 C116 . . 112.8(13) ?
C118 C117 C81 . . 112.9(19) ?
C118 C117 C120 . . 113.0(17) ?
C81 C117 C120 . . 101.(2) ?
C118 C117 C119 . . 109.7(18) ?
C81 C117 C119 . . 111.3(17) ?
C120 C117 C119 . . 108.6(17) ?
C122 C121 C61 . . 128.0(10) ?
C122 C121 S3 . . 112.7(9) ?
C61 C121 S3 . . 119.3(7) ?
C121 C122 C123 . . 111.4(10) ?
C121 C122 C182 . . 123.6(12) ?
C123 C122 C182 . . 123.6(9) ?
C124 C123 C122 . . 113.8(10) ?
C124 C123 C125 . . 119.8(11) ?
C122 C123 C125 . . 126.4(10) ?
C123 C124 C131 . . 123.1(10) ?
C123 C124 S3 . . 110.3(9) ?
C131 C124 S3 . . 125.9(8) ?
C130 C125 C126 . . 120.3(11) ?
C130 C125 C123 . . 117.1(9) ?
C126 C125 C123 . . 122.4(10) ?
C127 C126 C125 . . 120.7(10) ?
C127 C126 H126 . . 119.6 ?
C125 C126 H126 . . 119.6 ?
C126 C127 C128 . . 116.5(10) ?
C126 C127 C161 . . 124.1(11) ?
C128 C127 C161 . . 118.5(11) ?
C129 C128 C127 . . 125.1(12) ?
C129 C128 H128 . . 117.4 ?
C127 C128 H128 . . 117.4 ?
C128 C129 C143 . . 123.1(12) ?
C128 C129 C130 . . 117.5(11) ?
C143 C129 C130 . . 119.3(10) ?
C125 C130 C129 . . 118.2(10) ?
C125 C130 C132 . . 121.0(10) ?
C129 C130 C132 . . 120.7(10) ?
C132 C131 C136 . . 119.1(10) ?
C132 C131 C124 . . 115.3(11) ?
C136 C131 C124 . . 124.5(10) ?
C133 C132 C131 . . 121.0(10) ?
C133 C132 C130 . . 118.8(10) ?
C131 C132 C130 . . 120.2(10) ?
C132 C133 C134 . . 119.9(11) ?
C132 C133 C148 . . 120.9(9) ?
C134 C133 C148 . . 119.2(10) ?
C135 C134 C133 . . 119.4(10) ?
C135 C134 C149 . . 119.4(10) ?
C133 C134 C149 . . 120.5(11) ?
C134 C135 C136 . . 119.6(9) ?
C134 C135 C155 . . 120.3(10) ?
C136 C135 C155 . . 120.0(10) ?
C131 C136 C135 . . 119.2(11) ?
C131 C136 C138 . . 124.4(10) ?
C135 C136 C138 . . 116.3(10) ?
C138 C137 C142 . . 124.8(12) ?
C138 C137 H137 . . 117.6 ?
C142 C137 H137 . . 117.6 ?
C137 C138 C139 . . 118.1(12) ?
C137 C138 C136 . . 122.8(11) ?
C139 C138 C136 . . 119.0(11) ?
C138 C139 C140 . . 117.9(11) ?
C138 C139 C160 . . 119.8(11) ?
C140 C139 C160 . . 121.2(10) ?
C141 C140 C139 . . 122.9(11) ?
C141 C140 H140 . . 118.5 ?
C139 C140 H140 . . 118.5 ?
C140 C141 C142 . . 118.2(12) ?
C140 C141 C177 . . 120.1(11) ?
C142 C141 C177 . . 121.4(12) ?
C137 C142 C141 . . 117.4(13) ?
C137 C142 H142 . . 121.3 ?
C141 C142 H142 . . 121.3 ?
C129 C143 C144 . . 121.0(11) ?
C129 C143 C148 . . 120.3(12) ?
C144 C143 C148 . . 118.4(11) ?
C145 C144 C143 . . 120.8(11) ?
C145 C144 H144 . . 119.6 ?
C143 C144 H144 . . 119.6 ?
C146 C145 C144 . . 117.8(11) ?
C146 C145 C165 . . 121.2(11) ?
C144 C145 C165 . . 121.0(12) ?
C147 C146 C145 . . 123.3(11) ?
C147 C146 H146 . . 118.3 ?
C145 C146 H146 . . 118.3 ?
C146 C147 C148 . . 120.5(10) ?
C146 C147 C150 . . 121.6(11) ?
C148 C147 C150 . . 117.9(11) ?
C147 C148 C143 . . 118.8(11) ?
C147 C148 C133 . . 121.5(10) ?
C143 C148 C133 . . 119.5(10) ?
C150 C149 C154 . . 118.9(10) ?
C150 C149 C134 . . 120.4(10) ?
C154 C149 C134 . . 120.4(11) ?
C151 C150 C149 . . 117.9(11) ?
C151 C150 C147 . . 121.1(11) ?
C149 C150 C147 . . 120.4(11) ?
C152 C151 C150 . . 123.1(12) ?
C152 C151 H151 . . 118.4 ?
C150 C151 H151 . . 118.4 ?
C151 C152 C153 . . 116.7(10) ?
C151 C152 C169 . . 124.3(12) ?
C153 C152 C169 . . 118.9(11) ?
C154 C153 C152 . . 123.1(11) ?
C154 C153 H153 . . 118.5 ?
C152 C153 H153 . . 118.5 ?
C153 C154 C149 . . 119.3(11) ?
C153 C154 C156 . . 121.1(10) ?
C149 C154 C156 . . 118.9(10) ?
C160 C155 C156 . . 118.7(10) ?
C160 C155 C135 . . 121.8(10) ?
C156 C155 C135 . . 119.5(11) ?
C157 C156 C155 . . 119.2(11) ?
C157 C156 C154 . . 121.1(10) ?
C155 C156 C154 . . 119.7(10) ?
C156 C157 C158 . . 122.7(11) ?
C156 C157 H157 . . 118.7 ?
C158 C157 H157 . . 118.7 ?
C159 C158 C157 . . 115.9(10) ?
C159 C158 C173 . . 123.1(11) ?
C157 C158 C173 . . 120.9(10) ?
C158 C159 C160 . . 122.8(11) ?
C158 C159 H159 . . 118.6 ?
C160 C159 H159 . . 118.6 ?
C155 C160 C159 . . 120.2(10) ?
C155 C160 C139 . . 119.1(11) ?
C159 C160 C139 . . 120.7(11) ?
C164 C161 C163 . . 113.7(14) ?
C164 C161 C127 . . 105.5(15) ?
C163 C161 C127 . . 112.9(16) ?
C164 C161 C162 . . 106.8(14) ?
C163 C161 C162 . . 109.4(14) ?
C127 C161 C162 . . 108.2(12) ?
C166 C165 C167 . . 112.2(15) ?
C166 C165 C145 . . 109.7(17) ?
C167 C165 C145 . . 108.9(13) ?
C166 C165 C168 . . 111.2(15) ?
C167 C165 C168 . . 108.5(14) ?
C145 C165 C168 . . 106.2(14) ?
C172 C169 C171 . . 113.3(15) ?
C172 C169 C170 . . 113.5(15) ?
C171 C169 C170 . . 107.1(16) ?
C172 C169 C152 . . 108.0(15) ?
C171 C169 C152 . . 107.0(17) ?
C170 C169 C152 . . 107.6(14) ?
C158 C173 C174 . . 111.1(19) ?
C158 C173 C176 . . 115.1(12) ?
C174 C173 C176 . . 105.5(16) ?
C158 C173 C175 . . 101.(2) ?
C174 C173 C175 . . 117.8(18) ?
C176 C173 C175 . . 106.4(16) ?
C179 C177 C141 . . 113.8(12) ?
C179 C177 C178 . . 104.9(15) ?
C141 C177 C178 . . 116.9(17) ?
C179 C177 C180 . . 110.2(16) ?
C141 C177 C180 . . 105.3(18) ?
C178 C177 C180 . . 105.5(16) ?
C1 C181 C182 . . 128.9(11) ?
C1 C181 S4 . . 120.8(7) ?
C182 C181 S4 . . 110.3(10) ?
C181 C182 C183 . . 111.2(10) ?
C181 C182 C122 . . 121.5(13) ?
C183 C182 C122 . . 126.9(9) ?
C184 C183 C182 . . 115.9(10) ?
C184 C183 C185 . . 117.9(12) ?
C182 C183 C185 . . 126.0(10) ?
C183 C184 C191 . . 124.8(10) ?
C183 C184 S4 . . 110.2(10) ?
C191 C184 S4 . . 124.2(7) ?
C186 C185 C190 . . 121.5(10) ?
C186 C185 C183 . . 122.9(10) ?
C190 C185 C183 . . 115.3(9) ?
C185 C186 C187 . . 121.4(11) ?
C185 C186 H186 . . 119.3 ?
C187 C186 H186 . . 119.3 ?
C186 C187 C188 . . 118.1(10) ?
C186 C187 C221 . . 124.3(10) ?
C188 C187 C221 . . 117.1(11) ?
C189 C188 C187 . . 121.5(11) ?
C189 C188 H188 . . 119.2 ?
C187 C188 H188 . . 119.2 ?
C188 C189 C190 . . 119.4(11) ?
C188 C189 C203 . . 121.2(11) ?
C190 C189 C203 . . 119.1(10) ?
C185 C190 C192 . . 121.4(10) ?
C185 C190 C189 . . 117.2(9) ?
C192 C190 C189 . . 121.2(11) ?
C192 C191 C196 . . 119.7(11) ?
C192 C191 C184 . . 114.2(11) ?
C196 C191 C184 . . 126.1(10) ?
C193 C192 C190 . . 118.6(10) ?
C193 C192 C191 . . 120.1(10) ?
C190 C192 C191 . . 121.2(11) ?
C192 C193 C208 . . 120.1(10) ?
C192 C193 C194 . . 118.6(11) ?
C208 C193 C194 . . 121.2(11) ?
C195 C194 C193 . . 118.8(11) ?
C195 C194 C209 . . 122.0(9) ?
C193 C194 C209 . . 119.1(10) ?
C196 C195 C194 . . 122.4(10) ?
C196 C195 C215 . . 119.2(10) ?
C194 C195 C215 . . 118.3(10) ?
C198 C196 C195 . . 118.4(11) ?
C198 C196 C191 . . 125.6(10) ?
C195 C196 C191 . . 115.8(12) ?
C202 C197 C198 . . 122.3(11) ?
C202 C197 H197 . . 118.8 ?
C198 C197 H197 . . 118.8 ?
C199 C198 C196 . . 122.1(11) ?
C199 C198 C197 . . 115.8(12) ?
C196 C198 C197 . . 121.0(11) ?
C198 C199 C200 . . 120.6(11) ?
C198 C199 C220 . . 119.8(10) ?
C200 C199 C220 . . 119.1(10) ?
C201 C200 C199 . . 123.0(10) ?
C201 C200 H200 . . 118.5 ?
C199 C200 H200 . . 118.5 ?
C200 C201 C202 . . 114.9(11) ?
C200 C201 C237 . . 123.8(11) ?
C202 C201 C237 . . 121.1(12) ?
C197 C202 C201 . . 122.5(13) ?
C197 C202 H202 . . 118.7 ?
C201 C202 H202 . . 118.7 ?
C204 C203 C208 . . 119.1(13) ?
C204 C203 C189 . . 122.4(11) ?
C208 C203 C189 . . 118.5(11) ?
C203 C204 C205 . . 123.5(12) ?
C203 C204 H204 . . 118.3 ?
C205 C204 H204 . . 118.3 ?
C206 C205 C204 . . 116.5(11) ?
C206 C205 C225 . . 120.1(12) ?
C204 C205 C225 . . 123.3(11) ?
C205 C206 C207 . . 122.7(13) ?
C205 C206 H206 . . 118.6 ?
C207 C206 H206 . . 118.6 ?
C206 C207 C208 . . 119.9(11) ?
C206 C207 C210 . . 120.3(10) ?
C208 C207 C210 . . 119.5(10) ?
C203 C208 C193 . . 121.9(11) ?
C203 C208 C207 . . 118.0(11) ?
C193 C208 C207 . . 119.9(10) ?
C210 C209 C214 . . 120.0 ?
C210 C209 C194 . . 120.9(6) ?
C214 C209 C194 . . 118.9(6) ?
C211 C210 C209 . . 120.0 ?
C211 C210 C207 . . 121.2(6) ?
C209 C210 C207 . . 118.8(7) ?
C210 C211 C212 . . 120.0 ?
C210 C211 H211 . . 120.0 ?
C212 C211 H211 . . 120.0 ?
C213 C212 C211 . . 120.0 ?
C213 C212 C229 . . 117.7(6) ?
C211 C212 C229 . . 122.1(6) ?
C212 C213 C214 . . 120.0 ?
C212 C213 H213 . . 120.0 ?
C214 C213 H213 . . 120.0 ?
C213 C214 C209 . . 120.0 ?
C213 C214 C216 . . 119.2(7) ?
C209 C214 C216 . . 120.6(7) ?
C216 C215 C220 . . 117.5(10) ?
C216 C215 C195 . . 121.1(10) ?
C220 C215 C195 . . 121.3(11) ?
C217 C216 C215 . . 119.3(13) ?
C217 C216 C214 . . 119.9(11) ?
C215 C216 C214 . . 119.0(9) ?
C216 C217 C218 . . 122.3(13) ?
C216 C217 H217 . . 118.9 ?
C218 C217 H217 . . 118.9 ?
C219 C218 C217 . . 114.9(10) ?
C219 C218 C233 . . 121.2(10) ?
C217 C218 C233 . . 123.9(11) ?
C220 C219 C218 . . 123.3(11) ?
C220 C219 H219 . . 118.3 ?
C218 C219 H219 . . 118.3 ?
C219 C220 C215 . . 120.4(11) ?
C219 C220 C199 . . 123.3(11) ?
C215 C220 C199 . . 116.2(10) ?
C224 C221 C187 . . 109.7(11) ?
C224 C221 C223 . . 108.3(14) ?
C187 C221 C223 . . 113.3(17) ?
C224 C221 C222 . . 107.3(12) ?
C187 C221 C222 . . 106.3(13) ?
C223 C221 C222 . . 111.8(13) ?
C228 C225 C226 . . 113.1(15) ?
C228 C225 C227 . . 109.7(15) ?
C226 C225 C227 . . 107.0(15) ?
C228 C225 C205 . . 108.3(19) ?
C226 C225 C205 . . 109.9(13) ?
C227 C225 C205 . . 108.8(16) ?
C212 C229 C230 . . 111.6(18) ?
C212 C229 C231 . . 109.5(12) ?
C230 C229 C231 . . 107.5(15) ?
C212 C229 C232 . . 105.6(17) ?
C230 C229 C232 . . 114.1(14) ?
C231 C229 C232 . . 108.4(16) ?
C218 C233 C235 . . 109.5(13) ?
C218 C233 C234 . . 106.0(17) ?
C235 C233 C234 . . 109.1(16) ?
C218 C233 C236 . . 108.6(19) ?
C235 C233 C236 . . 110.4(16) ?
C234 C233 C236 . . 113.1(15) ?
C201 C237 C238 . . 107.1(12) ?
C201 C237 C239 . . 110.6(12) ?
C238 C237 C239 . . 108.1(13) ?
C201 C237 C240 . . 109.2(16) ?
C238 C237 C240 . . 111.2(14) ?
C239 C237 C240 . . 110.5(14) ?
C4 S1 C1 . . 92.6(5) ?
C61 S2 C64 . . 92.1(5) ?
C121 S3 C124 . . 91.7(5) ?
C184 S4 C181 . . 92.1(6) ?
C242 C241 Cl1 . . 110.5(11) ?
C242 C241 H24A . . 109.6 ?
Cl1 C241 H24A . . 109.6 ?
C242 C241 H24B . . 109.6 ?
Cl1 C241 H24B . . 109.6 ?
H24A C241 H24B . . 108.1 ?
C241 C242 Cl2 . . 110.3(12) ?
C241 C242 H24C . . 109.6 ?
Cl2 C242 H24C . . 109.6 ?
C241 C242 H24D . . 109.6 ?
Cl2 C242 H24D . . 109.6 ?
H24C C242 H24D . . 108.1 ?
C244 C243 Cl3 . . 112.1(13) ?
C244 C243 H24E . . 109.2 ?
Cl3 C243 H24E . . 109.2 ?
C244 C243 H24F . . 109.2 ?
Cl3 C243 H24F . . 109.2 ?
H24E C243 H24F . . 107.9 ?
C243 C244 Cl4 . . 109.0(12) ?
C243 C244 H24G . . 109.9 ?
Cl4 C244 H24G . . 109.9 ?
C243 C244 H24H . . 109.9 ?
Cl4 C244 H24H . . 109.9 ?
H24G C244 H24H . . 108.3 ?
C246 C245 Cl5 . . 123.9(18) ?
C246 C245 H24I . . 106.3 ?
Cl5 C245 H24I . . 106.3 ?
C246 C245 H24J . . 106.3 ?
Cl5 C245 H24J . . 106.3 ?
H24I C245 H24J . . 106.4 ?
Cl6 C246 C245 . . 102.(2) ?
Cl6 C246 H24K . . 111.3 ?
C245 C246 H24K . . 111.3 ?
Cl6 C246 H24L . . 111.3 ?
C245 C246 H24L . . 111.3 ?
H24K C246 H24L . . 109.2 ?
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 C2 . 1.383(13) ?
C1 C181 . 1.400(18) ?
C1 S1 . 1.742(13) ?
C2 C3 . 1.462(19) ?
C2 C62 . 1.461(18) ?
C3 C4 . 1.406(15) ?
C3 C5 . 1.461(14) ?
C4 C11 . 1.460(17) ?
C4 S1 . 1.718(11) ?
C5 C6 . 1.399(13) ?
C5 C10 . 1.413(15) ?
C6 C7 . 1.369(14) ?
C6 H6 . 0.95 ?
C7 C8 . 1.416(16) ?
C7 C41 . 1.532(11) ?
C8 C9 . 1.377(13) ?
C8 H8 . 0.95 ?
C9 C23 . 1.434(15) ?
C9 C10 . 1.434(14) ?
C10 C12 . 1.436(14) ?
C11 C12 . 1.383(14) ?
C11 C16 . 1.460(16) ?
C12 C13 . 1.423(16) ?
C13 C28 . 1.426(15) ?
C13 C14 . 1.412(14) ?
C14 C15 . 1.387(16) ?
C14 C29 . 1.471(16) ?
C15 C16 . 1.359(16) ?
C15 C35 . 1.485(14) ?
C16 C18 . 1.475(17) ?
C17 C22 . 1.352(19) ?
C17 C18 . 1.378(18) ?
C17 H17 . 0.95 ?
C18 C19 . 1.457(15) ?
C19 C20 . 1.392(19) ?
C19 C40 . 1.426(18) ?
C20 C21 . 1.276(19) ?
C20 H20 . 0.95 ?
C21 C22 . 1.474(19) ?
C21 C57 . 1.557(15) ?
C22 H22 . 0.95 ?
C23 C28 . 1.423(14) ?
C23 C24 . 1.437(15) ?
C24 C25 . 1.389(16) ?
C24 H24 . 0.95 ?
C25 C26 . 1.396(16) ?
C25 C45 . 1.512(13) ?
C26 C27 . 1.443(17) ?
C26 H26 . 0.95 ?
C27 C28 . 1.425(16) ?
C27 C30 . 1.457(16) ?
C29 C30 . 1.363(16) ?
C29 C34 . 1.451(15) ?
C30 C31 . 1.414(17) ?
C31 C32 . 1.408(17) ?
C31 H31 . 0.95 ?
C32 C33 . 1.324(17) ?
C32 C49 . 1.532(14) ?
C33 C34 . 1.414(17) ?
C33 H33 . 0.95 ?
C34 C36 . 1.461(17) ?
C35 C36 . 1.360(17) ?
C35 C40 . 1.425(17) ?
C36 C37 . 1.423(14) ?
C37 C38 . 1.405(18) ?
C37 H37 . 0.95 ?
C38 C39 . 1.386(18) ?
C38 C53 . 1.543(12) ?
C39 C40 . 1.399(15) ?
C39 H39 . 0.95 ?
C41 C43 . 1.530(13) ?
C41 C44 . 1.546(14) ?
C41 C42 . 1.544(13) ?
C45 C48 . 1.555(15) ?
C45 C46 . 1.553(16) ?
C45 C47 . 1.566(17) ?
C49 C50 . 1.529(16) ?
C49 C51 . 1.548(17) ?
C49 C52 . 1.558(16) ?
C53 C54 . 1.531(14) ?
C53 C56 . 1.548(14) ?
C53 C55 . 1.553(14) ?
C57 C59 . 1.530(17) ?
C57 C60 . 1.544(16) ?
C57 C58 . 1.574(17) ?
C61 C62 . 1.408(12) ?
C61 C121 . 1.462(16) ?
C61 S2 . 1.700(12) ?
C62 C63 . 1.396(16) ?
C63 C64 . 1.385(15) ?
C63 C65 . 1.472(13) ?
C64 C71 . 1.445(15) ?
C64 S2 . 1.747(9) ?
C65 C70 . 1.388(14) ?
C65 C66 . 1.392(13) ?
C66 C67 . 1.373(12) ?
C66 H66 . 0.95 ?
C67 C68 . 1.425(14) ?
C67 C101 . 1.536(11) ?
C68 C69 . 1.377(13) ?
C68 H68 . 0.95 ?
C69 C70 . 1.421(12) ?
C69 C83 . 1.463(14) ?
C70 C72 . 1.468(13) ?
C71 C72 . 1.405(13) ?
C71 C76 . 1.439(15) ?
C72 C73 . 1.422(14) ?
C73 C74 . 1.396(13) ?
C73 C88 . 1.434(13) ?
C74 C89 . 1.417(14) ?
C74 C75 . 1.431(14) ?
C75 C76 . 1.387(14) ?
C75 C95 . 1.486(14) ?
C76 C78 . 1.472(17) ?
C77 C82 . 1.325(17) ?
C77 C78 . 1.415(18) ?
C77 H77 . 0.95 ?
C78 C79 . 1.372(16) ?
C79 C80 . 1.43(2) ?
C79 C100 . 1.512(18) ?
C80 C81 . 1.34(2) ?
C80 H80 . 0.95 ?
C81 C82 . 1.41(2) ?
C81 C117 . 1.555(16) ?
C82 H82 . 0.95 ?
C83 C84 . 1.403(13) ?
C83 C88 . 1.403(14) ?
C84 C85 . 1.392(15) ?
C84 H84 . 0.95 ?
C85 C86 . 1.375(16) ?
C85 C105 . 1.526(13) ?
C86 C87 . 1.412(15) ?
C86 H86 . 0.95 ?
C87 C88 . 1.410(14) ?
C87 C90 . 1.463(15) ?
C89 C94 . 1.400(14) ?
C89 C90 . 1.430(15) ?
C90 C91 . 1.378(15) ?
C91 C92 . 1.411(17) ?
C91 H91 . 0.95 ?
C92 C93 . 1.415(19) ?
C92 C109 . 1.544(14) ?
C93 C94 . 1.387(16) ?
C93 H93 . 0.95 ?
C94 C96 . 1.447(17) ?
C95 C100 . 1.367(16) ?
C95 C96 . 1.425(16) ?
C96 C97 . 1.406(15) ?
C97 C98 . 1.334(19) ?
C97 H97 . 0.95 ?
C98 C99 . 1.43(2) ?
C98 C113 . 1.546(13) ?
C99 C100 . 1.375(16) ?
C99 H99 . 0.95 ?
C101 C102 . 1.527(13) ?
C101 C103 . 1.547(13) ?
C101 C104 . 1.554(13) ?
C105 C107 . 1.534(16) ?
C105 C106 . 1.545(15) ?
C105 C108 . 1.566(16) ?
C109 C110 . 1.509(15) ?
C109 C112 . 1.550(16) ?
C109 C111 . 1.569(16) ?
C113 C114 . 1.519(15) ?
C113 C115 . 1.529(15) ?
C113 C116 . 1.584(15) ?
C117 C118 . 1.519(17) ?
C117 C120 . 1.554(17) ?
C117 C119 . 1.558(17) ?
C121 C122 . 1.373(14) ?
C121 S3 . 1.726(11) ?
C122 C123 . 1.440(17) ?
C122 C182 . 1.472(17) ?
C123 C124 . 1.377(15) ?
C123 C125 . 1.441(16) ?
C124 C131 . 1.462(16) ?
C124 S3 . 1.753(12) ?
C125 C130 . 1.412(15) ?
C125 C126 . 1.408(15) ?
C126 C127 . 1.389(16) ?
C126 H126 . 0.95 ?
C127 C128 . 1.397(16) ?
C127 C161 . 1.563(13) ?
C128 C129 . 1.380(16) ?
C128 H128 . 0.95 ?
C129 C143 . 1.434(17) ?
C129 C130 . 1.418(17) ?
C130 C132 . 1.457(14) ?
C131 C132 . 1.402(16) ?
C131 C136 . 1.418(15) ?
C132 C133 . 1.390(16) ?
C133 C134 . 1.421(15) ?
C133 C148 . 1.461(16) ?
C134 C135 . 1.405(16) ?
C134 C149 . 1.451(15) ?
C135 C136 . 1.433(15) ?
C135 C155 . 1.442(14) ?
C136 C138 . 1.490(18) ?
C137 C138 . 1.35(2) ?
C137 C142 . 1.39(2) ?
C137 H137 . 0.95 ?
C138 C139 . 1.410(16) ?
C139 C140 . 1.436(17) ?
C139 C160 . 1.477(16) ?
C140 C141 . 1.340(17) ?
C140 H140 . 0.95 ?
C141 C142 . 1.441(18) ?
C141 C177 . 1.538(14) ?
C142 H142 . 0.95 ?
C143 C144 . 1.425(18) ?
C143 C148 . 1.409(17) ?
C144 C145 . 1.411(17) ?
C144 H144 . 0.95 ?
C145 C146 . 1.385(17) ?
C145 C165 . 1.558(14) ?
C146 C147 . 1.331(17) ?
C146 H146 . 0.95 ?
C147 C148 . 1.429(16) ?
C147 C150 . 1.483(16) ?
C149 C150 . 1.417(17) ?
C149 C154 . 1.414(16) ?
C150 C151 . 1.390(16) ?
C151 C152 . 1.385(16) ?
C151 H151 . 0.95 ?
C152 C153 . 1.400(17) ?
C152 C169 . 1.560(14) ?
C153 C154 . 1.359(16) ?
C153 H153 . 0.95 ?
C154 C156 . 1.462(16) ?
C155 C160 . 1.364(16) ?
C155 C156 . 1.435(16) ?
C156 C157 . 1.381(16) ?
C157 C158 . 1.419(17) ?
C157 H157 . 0.95 ?
C158 C159 . 1.379(16) ?
C158 C173 . 1.514(14) ?
C159 C160 . 1.418(16) ?
C159 H159 . 0.95 ?
C161 C164 . 1.544(16) ?
C161 C163 . 1.552(17) ?
C161 C162 . 1.564(14) ?
C165 C166 . 1.533(17) ?
C165 C167 . 1.544(15) ?
C165 C168 . 1.548(16) ?
C169 C172 . 1.538(16) ?
C169 C171 . 1.540(17) ?
C169 C170 . 1.548(16) ?
C173 C174 . 1.545(17) ?
C173 C176 . 1.543(15) ?
C173 C175 . 1.553(17) ?
C177 C179 . 1.542(15) ?
C177 C178 . 1.555(17) ?
C177 C180 . 1.562(17) ?
C181 C182 . 1.408(14) ?
C181 S4 . 1.759(12) ?
C182 C183 . 1.409(19) ?
C183 C184 . 1.360(15) ?
C183 C185 . 1.494(16) ?
C184 C191 . 1.455(17) ?
C184 S4 . 1.736(12) ?
C185 C186 . 1.375(14) ?
C185 C190 . 1.407(16) ?
C186 C187 . 1.379(16) ?
C186 H186 . 0.95 ?
C187 C188 . 1.407(17) ?
C187 C221 . 1.558(13) ?
C188 C189 . 1.389(16) ?
C188 H188 . 0.95 ?
C189 C190 . 1.424(16) ?
C189 C203 . 1.455(18) ?
C190 C192 . 1.433(15) ?
C191 C192 . 1.416(16) ?
C191 C196 . 1.444(18) ?
C192 C193 . 1.430(17) ?
C193 C208 . 1.418(17) ?
C193 C194 . 1.440(15) ?
C194 C195 . 1.411(17) ?
C194 C209 . 1.468(14) ?
C195 C196 . 1.414(16) ?
C195 C215 . 1.460(14) ?
C196 C198 . 1.422(18) ?
C197 C202 . 1.350(18) ?
C197 C198 . 1.43(2) ?
C197 H197 . 0.95 ?
C198 C199 . 1.395(15) ?
C199 C200 . 1.412(17) ?
C199 C220 . 1.482(17) ?
C200 C201 . 1.398(17) ?
C200 H200 . 0.95 ?
C201 C202 . 1.425(16) ?
C201 C237 . 1.527(14) ?
C202 H202 . 0.95 ?
C203 C204 . 1.371(18) ?
C203 C208 . 1.413(17) ?
C204 C205 . 1.436(19) ?
C204 H204 . 0.95 ?
C205 C206 . 1.346(18) ?
C205 C225 . 1.575(14) ?
C206 C207 . 1.410(17) ?
C206 H206 . 0.95 ?
C207 C208 . 1.427(18) ?
C207 C210 . 1.513(12) ?
C209 C210 . 1.39 ?
C209 C214 . 1.39 ?
C210 C211 . 1.39 ?
C211 C212 . 1.39 ?
C211 H211 . 0.95 ?
C212 C213 . 1.39 ?
C212 C229 . 1.545(12) ?
C213 C214 . 1.39 ?
C213 H213 . 0.95 ?
C214 C216 . 1.489(14) ?
C215 C216 . 1.409(17) ?
C215 C220 . 1.416(16) ?
C216 C217 . 1.39(2) ?
C217 C218 . 1.415(17) ?
C217 H217 . 0.95 ?
C218 C219 . 1.414(17) ?
C218 C233 . 1.527(14) ?
C219 C220 . 1.358(17) ?
C219 H219 . 0.95 ?
C221 C224 . 1.548(14) ?
C221 C223 . 1.548(17) ?
C221 C222 . 1.560(15) ?
C225 C228 . 1.532(17) ?
C225 C226 . 1.544(15) ?
C225 C227 . 1.566(17) ?
C229 C230 . 1.552(17) ?
C229 C231 . 1.558(16) ?
C229 C232 . 1.560(17) ?
C233 C235 . 1.540(16) ?
C233 C234 . 1.546(17) ?
C233 C236 . 1.550(17) ?
C237 C238 . 1.538(15) ?
C237 C239 . 1.536(15) ?
C237 C240 . 1.547(17) ?
C241 C242 . 1.556(16) ?
C241 Cl1 . 1.730(16) ?
C241 H24A . 0.99 ?
C241 H24B . 0.99 ?
C242 Cl2 . 1.768(14) ?
C242 H24C . 0.99 ?
C242 H24D . 0.99 ?
C243 C244 . 1.517(16) ?
C243 Cl3 . 1.770(15) ?
C243 H24E . 0.99 ?
C243 H24F . 0.99 ?
C244 Cl4 . 1.749(15) ?
C244 H24G . 0.99 ?
C244 H24H . 0.99 ?
C245 C246 . 1.556(18) ?
C245 Cl5 . 1.785(16) ?
C245 H24I . 0.99 ?
C245 H24J . 0.99 ?
C246 Cl6 . 1.736(18) ?
C246 H24K . 0.99 ?
C246 H24L . 0.99 ?
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
C181 C1 C2 C3 . . . . 178.1(12) ?
S1 C1 C2 C3 . . . . -5.7(13) ?
C181 C1 C2 C62 . . . . -9.(2) ?
S1 C1 C2 C62 . . . . 167.4(9) ?
C1 C2 C3 C4 . . . . 7.4(14) ?
C62 C2 C3 C4 . . . . -165.9(11) ?
C1 C2 C3 C5 . . . . -176.5(11) ?
C62 C2 C3 C5 . . . . 10.2(18) ?
C5 C3 C4 C11 . . . . -10.6(17) ?
C2 C3 C4 C11 . . . . 165.9(11) ?
C5 C3 C4 S1 . . . . 177.8(9) ?
C2 C3 C4 S1 . . . . -5.7(13) ?
C4 C3 C5 C6 . . . . -158.8(12) ?
C2 C3 C5 C6 . . . . 25.2(19) ?
C4 C3 C5 C10 . . . . 19.5(17) ?
C2 C3 C5 C10 . . . . -156.5(12) ?
C10 C5 C6 C7 . . . . 5.5(19) ?
C3 C5 C6 C7 . . . . -176.4(12) ?
C5 C6 C7 C8 . . . . 2.8(19) ?
C5 C6 C7 C41 . . . . -174.8(12) ?
C6 C7 C8 C9 . . . . -4.8(19) ?
C41 C7 C8 C9 . . . . 172.9(12) ?
C7 C8 C9 C23 . . . . 179.4(12) ?
C7 C8 C9 C10 . . . . -1.5(19) ?
C6 C5 C10 C12 . . . . 169.2(11) ?
C3 C5 C10 C12 . . . . -9.1(17) ?
C6 C5 C10 C9 . . . . -11.6(17) ?
C3 C5 C10 C9 . . . . 170.1(11) ?
C8 C9 C10 C5 . . . . 9.6(17) ?
C23 C9 C10 C5 . . . . -171.3(11) ?
C8 C9 C10 C12 . . . . -171.1(11) ?
C23 C9 C10 C12 . . . . 8.0(18) ?
C3 C4 C11 C12 . . . . -9.1(17) ?
S1 C4 C11 C12 . . . . 161.0(9) ?
C3 C4 C11 C16 . . . . 177.9(12) ?
S1 C4 C11 C16 . . . . -12.1(19) ?
C16 C11 C12 C13 . . . . 9.0(18) ?
C4 C11 C12 C13 . . . . -164.6(11) ?
C16 C11 C12 C10 . . . . -166.4(11) ?
C4 C11 C12 C10 . . . . 20.0(17) ?
C5 C10 C12 C11 . . . . -11.1(18) ?
C9 C10 C12 C11 . . . . 169.6(12) ?
C5 C10 C12 C13 . . . . 173.3(11) ?
C9 C10 C12 C13 . . . . -5.9(17) ?
C11 C12 C13 C28 . . . . -177.9(12) ?
C10 C12 C13 C28 . . . . -2.3(18) ?
C11 C12 C13 C14 . . . . 4.6(18) ?
C10 C12 C13 C14 . . . . -179.8(11) ?
C28 C13 C14 C15 . . . . 174.3(12) ?
C12 C13 C14 C15 . . . . -8.2(18) ?
C28 C13 C14 C29 . . . . -7.1(18) ?
C12 C13 C14 C29 . . . . 170.4(11) ?
C13 C14 C15 C16 . . . . -3.(2) ?
C29 C14 C15 C16 . . . . 178.7(12) ?
C13 C14 C15 C35 . . . . -179.9(11) ?
C29 C14 C15 C35 . . . . 1.6(18) ?
C14 C15 C16 C11 . . . . 17.(2) ?
C35 C15 C16 C11 . . . . -166.3(12) ?
C14 C15 C16 C18 . . . . -160.0(12) ?
C35 C15 C16 C18 . . . . 17.0(19) ?
C12 C11 C16 C15 . . . . -19.6(18) ?
C4 C11 C16 C15 . . . . 153.4(12) ?
C12 C11 C16 C18 . . . . 157.0(12) ?
C4 C11 C16 C18 . . . . -30.0(19) ?
C22 C17 C18 C19 . . . . -5.(3) ?
C22 C17 C18 C16 . . . . 178.9(19) ?
C15 C16 C18 C17 . . . . 152.7(16) ?
C11 C16 C18 C17 . . . . -24.(2) ?
C15 C16 C18 C19 . . . . -24.(2) ?
C11 C16 C18 C19 . . . . 159.7(13) ?
C17 C18 C19 C20 . . . . 6.(2) ?
C16 C18 C19 C20 . . . . -177.2(15) ?
C17 C18 C19 C40 . . . . -164.1(15) ?
C16 C18 C19 C40 . . . . 13.(2) ?
C40 C19 C20 C21 . . . . 166.(2) ?
C18 C19 C20 C21 . . . . -4.(3) ?
C19 C20 C21 C22 . . . . 0.(3) ?
C19 C20 C21 C57 . . . . -174.1(19) ?
C18 C17 C22 C21 . . . . 0.(3) ?
C20 C21 C22 C17 . . . . 2.(3) ?
C57 C21 C22 C17 . . . . 177.(2) ?
C8 C9 C23 C28 . . . . 177.2(12) ?
C10 C9 C23 C28 . . . . -1.9(18) ?
C8 C9 C23 C24 . . . . -4.(2) ?
C10 C9 C23 C24 . . . . 177.0(12) ?
C9 C23 C24 C25 . . . . -177.6(14) ?
C28 C23 C24 C25 . . . . 1.(2) ?
C23 C24 C25 C26 . . . . -1.(2) ?
C23 C24 C25 C45 . . . . -176.0(14) ?
C24 C25 C26 C27 . . . . 2.(2) ?
C45 C25 C26 C27 . . . . 177.2(14) ?
C25 C26 C27 C28 . . . . -4.(2) ?
C25 C26 C27 C30 . . . . -179.7(14) ?
C14 C13 C28 C27 . . . . 3.7(19) ?
C12 C13 C28 C27 . . . . -173.8(12) ?
C14 C13 C28 C23 . . . . -174.3(12) ?
C12 C13 C28 C23 . . . . 8.2(19) ?
C26 C27 C28 C13 . . . . -173.7(13) ?
C30 C27 C28 C13 . . . . 2.(2) ?
C26 C27 C28 C23 . . . . 4.(2) ?
C30 C27 C28 C23 . . . . -180.0(12) ?
C9 C23 C28 C13 . . . . -6.0(19) ?
C24 C23 C28 C13 . . . . 175.1(12) ?
C9 C23 C28 C27 . . . . 176.0(12) ?
C24 C23 C28 C27 . . . . -2.9(19) ?
C15 C14 C29 C30 . . . . -176.4(13) ?
C13 C14 C29 C30 . . . . 5.1(19) ?
C15 C14 C29 C34 . . . . 1.6(19) ?
C13 C14 C29 C34 . . . . -176.9(11) ?
C34 C29 C30 C31 . . . . 5.(2) ?
C14 C29 C30 C31 . . . . -176.9(13) ?
C34 C29 C30 C27 . . . . -177.3(13) ?
C14 C29 C30 C27 . . . . 1.(2) ?
C28 C27 C30 C29 . . . . -4.(2) ?
C26 C27 C30 C29 . . . . 171.5(14) ?
C28 C27 C30 C31 . . . . 173.4(14) ?
C26 C27 C30 C31 . . . . -11.(2) ?
C29 C30 C31 C32 . . . . -1.(2) ?
C27 C30 C31 C32 . . . . -178.6(15) ?
C30 C31 C32 C33 . . . . -3.(3) ?
C30 C31 C32 C49 . . . . 178.7(15) ?
C31 C32 C33 C34 . . . . 3.(2) ?
C49 C32 C33 C34 . . . . -178.9(14) ?
C32 C33 C34 C29 . . . . 1.(2) ?
C32 C33 C34 C36 . . . . -179.8(14) ?
C30 C29 C34 C33 . . . . -5.2(19) ?
C14 C29 C34 C33 . . . . 176.7(12) ?
C30 C29 C34 C36 . . . . 175.8(13) ?
C14 C29 C34 C36 . . . . -2.2(18) ?
C16 C15 C35 C36 . . . . 178.4(13) ?
C14 C15 C35 C36 . . . . -4.4(19) ?
C16 C15 C35 C40 . . . . 0.4(19) ?
C14 C15 C35 C40 . . . . 177.6(12) ?
C40 C35 C36 C37 . . . . 2.(2) ?
C15 C35 C36 C37 . . . . -176.0(12) ?
C40 C35 C36 C34 . . . . -178.2(12) ?
C15 C35 C36 C34 . . . . 4.(2) ?
C33 C34 C36 C35 . . . . -179.3(13) ?
C29 C34 C36 C35 . . . . -0.5(19) ?
C33 C34 C36 C37 . . . . 0.(2) ?
C29 C34 C36 C37 . . . . 179.3(12) ?
C35 C36 C37 C38 . . . . -1.(2) ?
C34 C36 C37 C38 . . . . 178.9(12) ?
C36 C37 C38 C39 . . . . 0.9(19) ?
C36 C37 C38 C53 . . . . 179.1(12) ?
C37 C38 C39 C40 . . . . -1.(2) ?
C53 C38 C39 C40 . . . . -179.4(12) ?
C38 C39 C40 C19 . . . . -170.8(13) ?
C38 C39 C40 C35 . . . . 2.(2) ?
C20 C19 C40 C39 . . . . 8.(2) ?
C18 C19 C40 C39 . . . . 177.1(13) ?
C20 C19 C40 C35 . . . . -164.6(15) ?
C18 C19 C40 C35 . . . . 5.(2) ?
C36 C35 C40 C39 . . . . -2.2(19) ?
C15 C35 C40 C39 . . . . 175.8(12) ?
C36 C35 C40 C19 . . . . 170.4(13) ?
C15 C35 C40 C19 . . . . -12.(2) ?
C6 C7 C41 C43 . . . . -128.7(14) ?
C8 C7 C41 C43 . . . . 53.7(16) ?
C6 C7 C41 C44 . . . . 112.1(14) ?
C8 C7 C41 C44 . . . . -65.5(14) ?
C6 C7 C41 C42 . . . . -6.7(18) ?
C8 C7 C41 C42 . . . . 175.8(12) ?
C24 C25 C45 C48 . . . . 178.4(15) ?
C26 C25 C45 C48 . . . . 4.(2) ?
C24 C25 C45 C46 . . . . 57.(2) ?
C26 C25 C45 C46 . . . . -117.6(17) ?
C24 C25 C45 C47 . . . . -61.(2) ?
C26 C25 C45 C47 . . . . 124.0(19) ?
C33 C32 C49 C50 . . . . 179.2(17) ?
C31 C32 C49 C50 . . . . -2.(2) ?
C33 C32 C49 C51 . . . . -56.(2) ?
C31 C32 C49 C51 . . . . 122.0(19) ?
C33 C32 C49 C52 . . . . 57.(2) ?
C31 C32 C49 C52 . . . . -124.3(17) ?
C39 C38 C53 C54 . . . . 154.7(13) ?
C37 C38 C53 C54 . . . . -23.5(17) ?
C39 C38 C53 C56 . . . . 30.3(17) ?
C37 C38 C53 C56 . . . . -147.8(13) ?
C39 C38 C53 C55 . . . . -85.5(15) ?
C37 C38 C53 C55 . . . . 96.4(14) ?
C20 C21 C57 C59 . . . . -134.(2) ?
C22 C21 C57 C59 . . . . 52.(2) ?
C20 C21 C57 C60 . . . . -12.(3) ?
C22 C21 C57 C60 . . . . 174.3(19) ?
C20 C21 C57 C58 . . . . 104.(2) ?
C22 C21 C57 C58 . . . . -69.(2) ?
C121 C61 C62 C63 . . . . -178.2(12) ?
S2 C61 C62 C63 . . . . -2.0(14) ?
C121 C61 C62 C2 . . . . -7.(2) ?
S2 C61 C62 C2 . . . . 169.4(10) ?
C1 C2 C62 C63 . . . . -123.5(13) ?
C3 C2 C62 C63 . . . . 48.7(18) ?
C1 C2 C62 C61 . . . . 66.3(18) ?
C3 C2 C62 C61 . . . . -121.6(12) ?
C61 C62 C63 C64 . . . . 3.4(16) ?
C2 C62 C63 C64 . . . . -167.9(12) ?
C61 C62 C63 C65 . . . . 179.9(12) ?
C2 C62 C63 C65 . . . . 9.(2) ?
C62 C63 C64 C71 . . . . 166.4(12) ?
C65 C63 C64 C71 . . . . -10.5(18) ?
C62 C63 C64 S2 . . . . -3.2(14) ?
C65 C63 C64 S2 . . . . 179.8(9) ?
C64 C63 C65 C70 . . . . 22.5(18) ?
C62 C63 C65 C70 . . . . -154.0(13) ?
C64 C63 C65 C66 . . . . -158.8(12) ?
C62 C63 C65 C66 . . . . 25.(2) ?
C70 C65 C66 C67 . . . . 3.(2) ?
C63 C65 C66 C67 . . . . -175.2(12) ?
C65 C66 C67 C68 . . . . 3.3(19) ?
C65 C66 C67 C101 . . . . -173.1(12) ?
C66 C67 C68 C69 . . . . -3.7(18) ?
C101 C67 C68 C69 . . . . 172.9(11) ?
C67 C68 C69 C70 . . . . -2.5(19) ?
C67 C68 C69 C83 . . . . -178.3(11) ?
C66 C65 C70 C69 . . . . -9.8(19) ?
C63 C65 C70 C69 . . . . 169.0(11) ?
C66 C65 C70 C72 . . . . 168.2(12) ?
C63 C65 C70 C72 . . . . -13.0(18) ?
C68 C69 C70 C65 . . . . 9.3(18) ?
C83 C69 C70 C65 . . . . -174.7(12) ?
C68 C69 C70 C72 . . . . -168.8(11) ?
C83 C69 C70 C72 . . . . 7.2(18) ?
C63 C64 C71 C72 . . . . -11.1(18) ?
S2 C64 C71 C72 . . . . 157.0(9) ?
C63 C64 C71 C76 . . . . 177.1(12) ?
S2 C64 C71 C76 . . . . -14.8(19) ?
C76 C71 C72 C73 . . . . 8.3(18) ?
C64 C71 C72 C73 . . . . -163.9(11) ?
C76 C71 C72 C70 . . . . -166.8(11) ?
C64 C71 C72 C70 . . . . 21.0(17) ?
C65 C70 C72 C71 . . . . -9.4(19) ?
C69 C70 C72 C71 . . . . 168.6(12) ?
C65 C70 C72 C73 . . . . 175.4(12) ?
C69 C70 C72 C73 . . . . -6.6(18) ?
C71 C72 C73 C74 . . . . 5.8(18) ?
C70 C72 C73 C74 . . . . -179.1(11) ?
C71 C72 C73 C88 . . . . -175.6(12) ?
C70 C72 C73 C88 . . . . -0.4(18) ?
C72 C73 C74 C89 . . . . 172.5(11) ?
C88 C73 C74 C89 . . . . -6.1(18) ?
C72 C73 C74 C75 . . . . -9.0(17) ?
C88 C73 C74 C75 . . . . 172.3(11) ?
C73 C74 C75 C76 . . . . -1.9(19) ?
C89 C74 C75 C76 . . . . 176.5(12) ?
C73 C74 C75 C95 . . . . -179.6(11) ?
C89 C74 C75 C95 . . . . -1.2(17) ?
C74 C75 C76 C71 . . . . 15.6(18) ?
C95 C75 C76 C71 . . . . -166.7(11) ?
C74 C75 C76 C78 . . . . -161.9(12) ?
C95 C75 C76 C78 . . . . 15.8(17) ?
C72 C71 C76 C75 . . . . -18.6(17) ?
C64 C71 C76 C75 . . . . 152.9(12) ?
C72 C71 C76 C78 . . . . 158.8(12) ?
C64 C71 C76 C78 . . . . -29.7(19) ?
C82 C77 C78 C79 . . . . -6.(2) ?
C82 C77 C78 C76 . . . . -179.5(15) ?
C75 C76 C78 C79 . . . . -18.8(19) ?
C71 C76 C78 C79 . . . . 163.9(13) ?
C75 C76 C78 C77 . . . . 154.8(13) ?
C71 C76 C78 C77 . . . . -23.(2) ?
C77 C78 C79 C80 . . . . 9.(2) ?
C76 C78 C79 C80 . . . . -177.3(14) ?
C77 C78 C79 C100 . . . . -168.8(13) ?
C76 C78 C79 C100 . . . . 5.(2) ?
C78 C79 C80 C81 . . . . -6.(3) ?
C100 C79 C80 C81 . . . . 172.0(19) ?
C79 C80 C81 C82 . . . . -1.(3) ?
C79 C80 C81 C117 . . . . -173.3(19) ?
C78 C77 C82 C81 . . . . -2.(3) ?
C80 C81 C82 C77 . . . . 5.(3) ?
C117 C81 C82 C77 . . . . 177.(2) ?
C68 C69 C83 C84 . . . . -6.3(19) ?
C70 C69 C83 C84 . . . . 177.9(12) ?
C68 C69 C83 C88 . . . . 174.9(12) ?
C70 C69 C83 C88 . . . . -1.0(18) ?
C88 C83 C84 C85 . . . . -1.(2) ?
C69 C83 C84 C85 . . . . -179.7(13) ?
C83 C84 C85 C86 . . . . 1.(2) ?
C83 C84 C85 C105 . . . . -170.2(14) ?
C84 C85 C86 C87 . . . . 0.(2) ?
C105 C85 C86 C87 . . . . 172.3(14) ?
C85 C86 C87 C88 . . . . -2.(2) ?
C85 C86 C87 C90 . . . . 177.9(14) ?
C84 C83 C88 C87 . . . . -1.4(19) ?
C69 C83 C88 C87 . . . . 177.4(12) ?
C84 C83 C88 C73 . . . . 175.1(12) ?
C69 C83 C88 C73 . . . . -6.1(18) ?
C86 C87 C88 C83 . . . . 3.0(19) ?
C90 C87 C88 C83 . . . . -177.4(12) ?
C86 C87 C88 C73 . . . . -173.6(12) ?
C90 C87 C88 C73 . . . . 6.0(19) ?
C74 C73 C88 C83 . . . . -174.6(12) ?
C72 C73 C88 C83 . . . . 6.8(19) ?
C74 C73 C88 C87 . . . . 2.0(18) ?
C72 C73 C88 C87 . . . . -176.7(11) ?
C73 C74 C89 C94 . . . . -173.0(12) ?
C75 C74 C89 C94 . . . . 8.5(19) ?
C73 C74 C89 C90 . . . . 2.1(18) ?
C75 C74 C89 C90 . . . . -176.4(12) ?
C94 C89 C90 C91 . . . . 0.(2) ?
C74 C89 C90 C91 . . . . -175.5(13) ?
C94 C89 C90 C87 . . . . -179.0(12) ?
C74 C89 C90 C87 . . . . 5.7(19) ?
C88 C87 C90 C91 . . . . 171.4(14) ?
C86 C87 C90 C91 . . . . -9.(2) ?
C88 C87 C90 C89 . . . . -9.9(19) ?
C86 C87 C90 C89 . . . . 169.7(13) ?
C89 C90 C91 C92 . . . . 2.(2) ?
C87 C90 C91 C92 . . . . -179.4(15) ?
C90 C91 C92 C93 . . . . -6.(3) ?
C90 C91 C92 C109 . . . . 178.3(15) ?
C91 C92 C93 C94 . . . . 8.(2) ?
C109 C92 C93 C94 . . . . -175.8(14) ?
C92 C93 C94 C89 . . . . -7.(2) ?
C92 C93 C94 C96 . . . . 178.3(14) ?
C74 C89 C94 C93 . . . . 177.9(13) ?
C90 C89 C94 C93 . . . . 3.(2) ?
C74 C89 C94 C96 . . . . -7.(2) ?
C90 C89 C94 C96 . . . . 177.5(12) ?
C76 C75 C95 C100 . . . . 0.9(19) ?
C74 C75 C95 C100 . . . . 178.7(12) ?
C76 C75 C95 C96 . . . . 175.2(12) ?
C74 C75 C95 C96 . . . . -6.9(18) ?
C100 C95 C96 C97 . . . . 0.4(19) ?
C75 C95 C96 C97 . . . . -173.9(11) ?
C100 C95 C96 C94 . . . . -177.4(13) ?
C75 C95 C96 C94 . . . . 8.2(19) ?
C93 C94 C96 C97 . . . . -4.(2) ?
C89 C94 C96 C97 . . . . -178.9(13) ?
C93 C94 C96 C95 . . . . 173.6(13) ?
C89 C94 C96 C95 . . . . -1.(2) ?
C95 C96 C97 C98 . . . . 6.(2) ?
C94 C96 C97 C98 . . . . -176.4(14) ?
C96 C97 C98 C99 . . . . -10.(2) ?
C96 C97 C98 C113 . . . . -179.3(13) ?
C97 C98 C99 C100 . . . . 8.(2) ?
C113 C98 C99 C100 . . . . 177.7(13) ?
C96 C95 C100 C99 . . . . -2.(2) ?
C75 C95 C100 C99 . . . . 172.3(13) ?
C96 C95 C100 C79 . . . . 171.5(13) ?
C75 C95 C100 C79 . . . . -14.(2) ?
C98 C99 C100 C95 . . . . -2.(2) ?
C98 C99 C100 C79 . . . . -175.4(14) ?
C78 C79 C100 C95 . . . . 11.(2) ?
C80 C79 C100 C95 . . . . -166.2(15) ?
C78 C79 C100 C99 . . . . -175.1(14) ?
C80 C79 C100 C99 . . . . 7.(2) ?
C66 C67 C101 C102 . . . . -7.5(17) ?
C68 C67 C101 C102 . . . . 176.1(11) ?
C66 C67 C101 C103 . . . . 110.3(13) ?
C68 C67 C101 C103 . . . . -66.0(13) ?
C66 C67 C101 C104 . . . . -127.5(13) ?
C68 C67 C101 C104 . . . . 56.1(14) ?
C86 C85 C105 C107 . . . . 178.8(15) ?
C84 C85 C105 C107 . . . . -10.(2) ?
C86 C85 C105 C106 . . . . 57.5(19) ?
C84 C85 C105 C106 . . . . -131.0(15) ?
C86 C85 C105 C108 . . . . -62.2(18) ?
C84 C85 C105 C108 . . . . 109.3(17) ?
C91 C92 C109 C110 . . . . 2.(2) ?
C93 C92 C109 C110 . . . . -174.2(16) ?
C91 C92 C109 C112 . . . . 125.4(18) ?
C93 C92 C109 C112 . . . . -50.(2) ?
C91 C92 C109 C111 . . . . -120.2(18) ?
C93 C92 C109 C111 . . . . 64.(2) ?
C97 C98 C113 C114 . . . . -72.2(18) ?
C99 C98 C113 C114 . . . . 118.5(16) ?
C97 C98 C113 C115 . . . . 53.(2) ?
C99 C98 C113 C115 . . . . -116.1(16) ?
C97 C98 C113 C116 . . . . 172.9(15) ?
C99 C98 C113 C116 . . . . 3.6(19) ?
C80 C81 C117 C118 . . . . 7.(3) ?
C82 C81 C117 C118 . . . . -164.(2) ?
C80 C81 C117 C120 . . . . -114.(2) ?
C82 C81 C117 C120 . . . . 75.(2) ?
C80 C81 C117 C119 . . . . 131.(2) ?
C82 C81 C117 C119 . . . . -40.(3) ?
C62 C61 C121 C122 . . . . -47.(2) ?
S2 C61 C121 C122 . . . . 136.6(15) ?
C62 C61 C121 S3 . . . . 134.1(12) ?
S2 C61 C121 S3 . . . . -41.8(18) ?
C61 C121 C122 C123 . . . . -179.3(16) ?
S3 C121 C122 C123 . . . . -0.8(19) ?
C61 C121 C122 C182 . . . . -12.(3) ?
S3 C121 C122 C182 . . . . 166.1(12) ?
C121 C122 C123 C124 . . . . 2.(2) ?
C182 C122 C123 C124 . . . . -164.7(16) ?
C121 C122 C123 C125 . . . . 178.7(19) ?
C182 C122 C123 C125 . . . . 12.(3) ?
C122 C123 C124 C131 . . . . 168.9(17) ?
C125 C123 C124 C131 . . . . -8.(3) ?
C122 C123 C124 S3 . . . . -2.(2) ?
C125 C123 C124 S3 . . . . -179.3(16) ?
C124 C123 C125 C130 . . . . 16.(3) ?
C122 C123 C125 C130 . . . . -160.(2) ?
C124 C123 C125 C126 . . . . -158.(2) ?
C122 C123 C125 C126 . . . . 26.(4) ?
C130 C125 C126 C127 . . . . 12.(4) ?
C123 C125 C126 C127 . . . . -174.(2) ?
C125 C126 C127 C128 . . . . -4.(4) ?
C125 C126 C127 C161 . . . . -172.(2) ?
C126 C127 C128 C129 . . . . 0.(4) ?
C161 C127 C128 C129 . . . . 169.(2) ?
C127 C128 C129 C143 . . . . 179.(2) ?
C127 C128 C129 C130 . . . . -3.(4) ?
C126 C125 C130 C129 . . . . -15.(3) ?
C123 C125 C130 C129 . . . . 171.(2) ?
C126 C125 C130 C132 . . . . 166.(2) ?
C123 C125 C130 C132 . . . . -8.(3) ?
C128 C129 C130 C125 . . . . 11.(3) ?
C143 C129 C130 C125 . . . . -171.(2) ?
C128 C129 C130 C132 . . . . -171.(2) ?
C143 C129 C130 C132 . . . . 7.(3) ?
C123 C124 C131 C132 . . . . -10.(3) ?
S3 C124 C131 C132 . . . . 160.5(15) ?
C123 C124 C131 C136 . . . . -177.5(19) ?
S3 C124 C131 C136 . . . . -7.(3) ?
C136 C131 C132 C133 . . . . 5.(3) ?
C124 C131 C132 C133 . . . . -163.8(18) ?
C136 C131 C132 C130 . . . . -173.4(18) ?
C124 C131 C132 C130 . . . . 18.(3) ?
C125 C130 C132 C133 . . . . 172.(2) ?
C129 C130 C132 C133 . . . . -6.(3) ?
C125 C130 C132 C131 . . . . -10.(3) ?
C129 C130 C132 C131 . . . . 172.(2) ?
C131 C132 C133 C134 . . . . 7.(3) ?
C130 C132 C133 C134 . . . . -174.5(18) ?
C131 C132 C133 C148 . . . . -173.5(19) ?
C130 C132 C133 C148 . . . . 5.(3) ?
C132 C133 C134 C135 . . . . -11.(3) ?
C148 C133 C134 C135 . . . . 170.2(18) ?
C132 C133 C134 C149 . . . . 179.2(19) ?
C148 C133 C134 C149 . . . . 0.(3) ?
C133 C134 C135 C136 . . . . 2.(3) ?
C149 C134 C135 C136 . . . . 172.1(18) ?
C133 C134 C135 C155 . . . . 177.2(17) ?
C149 C134 C135 C155 . . . . -13.(3) ?
C132 C131 C136 C135 . . . . -13.(3) ?
C124 C131 C136 C135 . . . . 154.0(18) ?
C132 C131 C136 C138 . . . . 163.4(18) ?
C124 C131 C136 C138 . . . . -29.(3) ?
C134 C135 C136 C131 . . . . 10.(3) ?
C155 C135 C136 C131 . . . . -165.2(17) ?
C134 C135 C136 C138 . . . . -166.9(16) ?
C155 C135 C136 C138 . . . . 18.(3) ?
C142 C137 C138 C139 . . . . -1.(3) ?
C142 C137 C138 C136 . . . . -176.9(17) ?
C131 C136 C138 C137 . . . . -24.(3) ?
C135 C136 C138 C137 . . . . 152.7(17) ?
C131 C136 C138 C139 . . . . 160.4(17) ?
C135 C136 C138 C139 . . . . -23.(2) ?
C137 C138 C139 C140 . . . . 4.(3) ?
C136 C138 C139 C140 . . . . -180.0(15) ?
C137 C138 C139 C160 . . . . -164.1(16) ?
C136 C138 C139 C160 . . . . 12.(3) ?
C138 C139 C140 C141 . . . . 0.(3) ?
C160 C139 C140 C141 . . . . 168.1(17) ?
C139 C140 C141 C142 . . . . -7.(3) ?
C139 C140 C141 C177 . . . . 179.9(16) ?
C138 C137 C142 C141 . . . . -5.(3) ?
C140 C141 C142 C137 . . . . 9.(2) ?
C177 C141 C142 C137 . . . . -177.3(15) ?
C128 C129 C143 C144 . . . . -2.(4) ?
C130 C129 C143 C144 . . . . 180.(2) ?
C128 C129 C143 C148 . . . . 171.(2) ?
C130 C129 C143 C148 . . . . -7.(4) ?
C129 C143 C144 C145 . . . . 175.(2) ?
C148 C143 C144 C145 . . . . 2.(4) ?
C143 C144 C145 C146 . . . . 3.(4) ?
C143 C144 C145 C165 . . . . -176.(2) ?
C144 C145 C146 C147 . . . . -3.(4) ?
C165 C145 C146 C147 . . . . 176.(2) ?
C145 C146 C147 C148 . . . . -1.(4) ?
C145 C146 C147 C150 . . . . 177.(2) ?
C146 C147 C148 C143 . . . . 5.(3) ?
C150 C147 C148 C143 . . . . -173.(2) ?
C146 C147 C148 C133 . . . . -179.(2) ?
C150 C147 C148 C133 . . . . 3.(3) ?
C129 C143 C148 C147 . . . . -179.(2) ?
C144 C143 C148 C147 . . . . -5.(4) ?
C129 C143 C148 C133 . . . . 5.(4) ?
C144 C143 C148 C133 . . . . 179.(2) ?
C132 C133 C148 C147 . . . . -180.(2) ?
C134 C133 C148 C147 . . . . -1.(3) ?
C132 C133 C148 C143 . . . . -4.(3) ?
C134 C133 C148 C143 . . . . 175.(2) ?
C135 C134 C149 C150 . . . . -171.5(19) ?
C133 C134 C149 C150 . . . . -1.(3) ?
C135 C134 C149 C154 . . . . 15.(3) ?
C133 C134 C149 C154 . . . . -174.3(19) ?
C154 C149 C150 C151 . . . . -12.(3) ?
C134 C149 C150 C151 . . . . 174.(2) ?
C154 C149 C150 C147 . . . . 176.3(19) ?
C134 C149 C150 C147 . . . . 3.(3) ?
C146 C147 C150 C151 . . . . 7.(3) ?
C148 C147 C150 C151 . . . . -175.(2) ?
C146 C147 C150 C149 . . . . 178.(2) ?
C148 C147 C150 C149 . . . . -4.(3) ?
C149 C150 C151 C152 . . . . 8.(3) ?
C147 C150 C151 C152 . . . . 179.(2) ?
C150 C151 C152 C153 . . . . -2.(3) ?
C150 C151 C152 C169 . . . . 174.(2) ?
C151 C152 C153 C154 . . . . -1.(3) ?
C169 C152 C153 C154 . . . . -177.1(19) ?
C152 C153 C154 C149 . . . . -3.(3) ?
C152 C153 C154 C156 . . . . -173.4(19) ?
C150 C149 C154 C153 . . . . 10.(3) ?
C134 C149 C154 C153 . . . . -176.7(19) ?
C150 C149 C154 C156 . . . . -179.6(18) ?
C134 C149 C154 C156 . . . . -6.(3) ?
C134 C135 C155 C160 . . . . -176.5(17) ?
C136 C135 C155 C160 . . . . -1.(3) ?
C134 C135 C155 C156 . . . . 1.(3) ?
C136 C135 C155 C156 . . . . 176.2(16) ?
C160 C155 C156 C157 . . . . 8.(3) ?
C135 C155 C156 C157 . . . . -169.1(17) ?
C160 C155 C156 C154 . . . . -174.4(17) ?
C135 C155 C156 C154 . . . . 8.(3) ?
C153 C154 C156 C157 . . . . -18.(3) ?
C149 C154 C156 C157 . . . . 172.0(18) ?
C153 C154 C156 C155 . . . . 164.8(18) ?
C149 C154 C156 C155 . . . . -5.(3) ?
C155 C156 C157 C158 . . . . -7.(3) ?
C154 C156 C157 C158 . . . . 175.4(19) ?
C156 C157 C158 C159 . . . . 4.(3) ?
C156 C157 C158 C173 . . . . -178.6(19) ?
C157 C158 C159 C160 . . . . -2.(3) ?
C173 C158 C159 C160 . . . . -179.(2) ?
C156 C155 C160 C159 . . . . -7.(3) ?
C135 C155 C160 C159 . . . . 170.9(17) ?
C156 C155 C160 C139 . . . . 171.8(16) ?
C135 C155 C160 C139 . . . . -11.(3) ?
C158 C159 C160 C155 . . . . 4.(3) ?
C158 C159 C160 C139 . . . . -174.5(19) ?
C138 C139 C160 C155 . . . . 5.(3) ?
C140 C139 C160 C155 . . . . -162.7(17) ?
C138 C139 C160 C159 . . . . -176.3(17) ?
C140 C139 C160 C159 . . . . 16.(3) ?
C126 C127 C161 C164 . . . . -130.(2) ?
C128 C127 C161 C164 . . . . 62.(2) ?
C126 C127 C161 C163 . . . . 106.(2) ?
C128 C127 C161 C163 . . . . -63.(2) ?
C126 C127 C161 C162 . . . . -16.(3) ?
C128 C127 C161 C162 . . . . 176.(2) ?
C146 C145 C165 C166 . . . . -68.(2) ?
C144 C145 C165 C166 . . . . 110.(2) ?
C146 C145 C165 C167 . . . . 168.5(19) ?
C144 C145 C165 C167 . . . . -13.(3) ?
C146 C145 C165 C168 . . . . 52.(2) ?
C144 C145 C165 C168 . . . . -129.(2) ?
C151 C152 C169 C172 . . . . -115.(2) ?
C153 C152 C169 C172 . . . . 61.(2) ?
C151 C152 C169 C171 . . . . 123.(2) ?
C153 C152 C169 C171 . . . . -61.(2) ?
C151 C152 C169 C170 . . . . 8.(3) ?
C153 C152 C169 C170 . . . . -176.2(19) ?
C159 C158 C173 C174 . . . . 50.(3) ?
C157 C158 C173 C174 . . . . -127.(2) ?
C159 C158 C173 C176 . . . . 170.(2) ?
C157 C158 C173 C176 . . . . -7.(3) ?
C159 C158 C173 C175 . . . . -76.(3) ?
C157 C158 C173 C175 . . . . 107.(2) ?
C140 C141 C177 C179 . . . . -161.5(17) ?
C142 C141 C177 C179 . . . . 25.(2) ?
C140 C141 C177 C178 . . . . -39.(2) ?
C142 C141 C177 C178 . . . . 147.9(17) ?
C140 C141 C177 C180 . . . . 78.(2) ?
C142 C141 C177 C180 . . . . -95.4(19) ?
C2 C1 C181 C182 . . . . -49.(2) ?
S1 C1 C181 C182 . . . . 134.8(14) ?
C2 C1 C181 S4 . . . . 130.0(12) ?
S1 C1 C181 S4 . . . . -46.0(17) ?
C1 C181 C182 C183 . . . . 177.8(15) ?
S4 C181 C182 C183 . . . . -1.5(17) ?
C1 C181 C182 C122 . . . . -9.(2) ?
S4 C181 C182 C122 . . . . 171.5(11) ?
C121 C122 C182 C181 . . . . 71.(2) ?
C123 C122 C182 C181 . . . . -123.6(17) ?
C121 C122 C182 C183 . . . . -117.0(17) ?
C123 C122 C182 C183 . . . . 48.(3) ?
C181 C182 C183 C184 . . . . 5.(2) ?
C122 C182 C183 C184 . . . . -167.7(16) ?
C181 C182 C183 C185 . . . . 179.5(16) ?
C122 C182 C183 C185 . . . . 7.(3) ?
C182 C183 C184 C191 . . . . 165.0(18) ?
C185 C183 C184 C191 . . . . -10.(3) ?
C182 C183 C184 S4 . . . . -6.(2) ?
C185 C183 C184 S4 . . . . 179.0(13) ?
C184 C183 C185 C186 . . . . -162.1(19) ?
C182 C183 C185 C186 . . . . 23.(3) ?
C184 C183 C185 C190 . . . . 23.(3) ?
C182 C183 C185 C190 . . . . -151.2(18) ?
C190 C185 C186 C187 . . . . 0.(3) ?
C183 C185 C186 C187 . . . . -175.(2) ?
C185 C186 C187 C188 . . . . 4.(3) ?
C185 C186 C187 C221 . . . . -169.(2) ?
C186 C187 C188 C189 . . . . 1.(4) ?
C221 C187 C188 C189 . . . . 173.(2) ?
C187 C188 C189 C190 . . . . -8.(4) ?
C187 C188 C189 C203 . . . . 178.(2) ?
C186 C185 C190 C192 . . . . 168.(2) ?
C183 C185 C190 C192 . . . . -18.(3) ?
C186 C185 C190 C189 . . . . -7.(3) ?
C183 C185 C190 C189 . . . . 168.(2) ?
C188 C189 C190 C185 . . . . 11.(4) ?
C203 C189 C190 C185 . . . . -175.(2) ?
C188 C189 C190 C192 . . . . -164.(2) ?
C203 C189 C190 C192 . . . . 10.(4) ?
C183 C184 C191 C192 . . . . -10.(3) ?
S4 C184 C191 C192 . . . . 160.1(16) ?
C183 C184 C191 C196 . . . . 171.(2) ?
S4 C184 C191 C196 . . . . -19.(3) ?
C185 C190 C192 C193 . . . . 180.(2) ?
C189 C190 C192 C193 . . . . -6.(4) ?
C185 C190 C192 C191 . . . . -2.(4) ?
C189 C190 C192 C191 . . . . 172.(2) ?
C196 C191 C192 C193 . . . . 13.(3) ?
C184 C191 C192 C193 . . . . -166.(2) ?
C196 C191 C192 C190 . . . . -165.(2) ?
C184 C191 C192 C190 . . . . 16.(3) ?
C190 C192 C193 C208 . . . . -1.(4) ?
C191 C192 C193 C208 . . . . -179.(2) ?
C190 C192 C193 C194 . . . . -177.(2) ?
C191 C192 C193 C194 . . . . 5.(4) ?
C192 C193 C194 C195 . . . . -10.(4) ?
C208 C193 C194 C195 . . . . 174.(3) ?
C192 C193 C194 C209 . . . . 174.(2) ?
C208 C193 C194 C209 . . . . -2.(4) ?
C193 C194 C195 C196 . . . . -3.(4) ?
C209 C194 C195 C196 . . . . 173.(2) ?
C193 C194 C195 C215 . . . . -178.(2) ?
C209 C194 C195 C215 . . . . -3.(4) ?
C194 C195 C196 C198 . . . . -166.(2) ?
C215 C195 C196 C198 . . . . 9.(3) ?
C194 C195 C196 C191 . . . . 20.(3) ?
C215 C195 C196 C191 . . . . -165.(2) ?
C192 C191 C196 C198 . . . . 161.(2) ?
C184 C191 C196 C198 . . . . -20.(3) ?
C192 C191 C196 C195 . . . . -25.(3) ?
C184 C191 C196 C195 . . . . 154.(2) ?
C195 C196 C198 C199 . . . . -16.(3) ?
C191 C196 C198 C199 . . . . 158.(2) ?
C195 C196 C198 C197 . . . . 151.6(19) ?
C191 C196 C198 C197 . . . . -34.(3) ?
C202 C197 C198 C199 . . . . -11.(3) ?
C202 C197 C198 C196 . . . . -179.0(18) ?
C196 C198 C199 C200 . . . . 177.0(19) ?
C197 C198 C199 C200 . . . . 9.(3) ?
C196 C198 C199 C220 . . . . 5.(3) ?
C197 C198 C199 C220 . . . . -162.6(17) ?
C198 C199 C200 C201 . . . . -3.(3) ?
C220 C199 C200 C201 . . . . 169.0(18) ?
C199 C200 C201 C202 . . . . -2.(3) ?
C199 C200 C201 C237 . . . . -176.9(18) ?
C198 C197 C202 C201 . . . . 6.(3) ?
C200 C201 C202 C197 . . . . 0.(3) ?
C237 C201 C202 C197 . . . . 175.2(17) ?
C188 C189 C203 C204 . . . . -17.(4) ?
C190 C189 C203 C204 . . . . 169.(3) ?
C188 C189 C203 C208 . . . . 165.(3) ?
C190 C189 C203 C208 . . . . -9.(4) ?
C208 C203 C204 C205 . . . . -5.(5) ?
C189 C203 C204 C205 . . . . 178.(3) ?
C203 C204 C205 C206 . . . . 6.(5) ?
C203 C204 C205 C225 . . . . -178.(3) ?
C204 C205 C206 C207 . . . . -1.(5) ?
C225 C205 C206 C207 . . . . -178.(3) ?
C205 C206 C207 C208 . . . . -4.(5) ?
C205 C206 C207 C210 . . . . -177.(3) ?
C204 C203 C208 C193 . . . . -175.(3) ?
C189 C203 C208 C193 . . . . 2.(4) ?
C204 C203 C208 C207 . . . . 0.(4) ?
C189 C203 C208 C207 . . . . 177.(3) ?
C192 C193 C208 C203 . . . . 3.(4) ?
C194 C193 C208 C203 . . . . 179.(3) ?
C192 C193 C208 C207 . . . . -172.(3) ?
C194 C193 C208 C207 . . . . 4.(4) ?
C206 C207 C208 C203 . . . . 4.(5) ?
C210 C207 C208 C203 . . . . 178.(3) ?
C206 C207 C208 C193 . . . . 179.(3) ?
C210 C207 C208 C193 . . . . -7.(4) ?
C195 C194 C209 C210 . . . . -172.(2) ?
C193 C194 C209 C210 . . . . 3.(3) ?
C195 C194 C209 C214 . . . . 3.(3) ?
C193 C194 C209 C214 . . . . 179.(2) ?
C214 C209 C210 C211 . . . . 0 ?
C194 C209 C210 C211 . . . . 175.(2) ?
C214 C209 C210 C207 . . . . 178.(2) ?
C194 C209 C210 C207 . . . . -7.(3) ?
C206 C207 C210 C211 . . . . 0.(4) ?
C208 C207 C210 C211 . . . . -173.(2) ?
C206 C207 C210 C209 . . . . -178.(2) ?
C208 C207 C210 C209 . . . . 9.(4) ?
C209 C210 C211 C212 . . . . 0 ?
C207 C210 C211 C212 . . . . -178.(2) ?
C210 C211 C212 C213 . . . . 0 ?
C210 C211 C212 C229 . . . . 175.(2) ?
C211 C212 C213 C214 . . . . 0 ?
C229 C212 C213 C214 . . . . -175.(2) ?
C212 C213 C214 C209 . . . . 0 ?
C212 C213 C214 C216 . . . . -175.(2) ?
C210 C209 C214 C213 . . . . 0 ?
C194 C209 C214 C213 . . . . -175.(2) ?
C210 C209 C214 C216 . . . . 175.(2) ?
C194 C209 C214 C216 . . . . -1.(3) ?
C196 C195 C215 C216 . . . . -176.(2) ?
C194 C195 C215 C216 . . . . -1.(4) ?
C196 C195 C215 C220 . . . . 7.(4) ?
C194 C195 C215 C220 . . . . -178.(2) ?
C220 C215 C216 C217 . . . . 16.(4) ?
C195 C215 C216 C217 . . . . -161.(3) ?
C220 C215 C216 C214 . . . . -180.(2) ?
C195 C215 C216 C214 . . . . 3.(4) ?
C213 C214 C216 C217 . . . . -23.(4) ?
C209 C214 C216 C217 . . . . 162.(2) ?
C213 C214 C216 C215 . . . . 172.(2) ?
C209 C214 C216 C215 . . . . -2.(3) ?
C215 C216 C217 C218 . . . . -17.(5) ?
C214 C216 C217 C218 . . . . 178.(3) ?
C216 C217 C218 C219 . . . . 12.(4) ?
C216 C217 C218 C233 . . . . -167.(3) ?
C217 C218 C219 C220 . . . . -6.(4) ?
C233 C218 C219 C220 . . . . 172.(2) ?
C218 C219 C220 C215 . . . . 6.(4) ?
C218 C219 C220 C199 . . . . -170.(2) ?
C216 C215 C220 C219 . . . . -10.(4) ?
C195 C215 C220 C219 . . . . 167.(2) ?
C216 C215 C220 C199 . . . . 166.(2) ?
C195 C215 C220 C199 . . . . -17.(3) ?
C198 C199 C220 C219 . . . . -173.(2) ?
C200 C199 C220 C219 . . . . 15.(3) ?
C198 C199 C220 C215 . . . . 11.(3) ?
C200 C199 C220 C215 . . . . -161.(2) ?
C186 C187 C221 C224 . . . . -10.(3) ?
C188 C187 C221 C224 . . . . 177.5(18) ?
C186 C187 C221 C223 . . . . 111.(2) ?
C188 C187 C221 C223 . . . . -61.(2) ?
C186 C187 C221 C222 . . . . -126.(2) ?
C188 C187 C221 C222 . . . . 62.(2) ?
C206 C205 C225 C228 . . . . -66.(3) ?
C204 C205 C225 C228 . . . . 117.(3) ?
C206 C205 C225 C226 . . . . 170.(3) ?
C204 C205 C225 C226 . . . . -7.(4) ?
C206 C205 C225 C227 . . . . 53.(3) ?
C204 C205 C225 C227 . . . . -124.(3) ?
C213 C212 C229 C230 . . . . 64.3(19) ?
C211 C212 C229 C230 . . . . -110.6(16) ?
C213 C212 C229 C231 . . . . -176.8(15) ?
C211 C212 C229 C231 . . . . 8.(2) ?
C213 C212 C229 C232 . . . . -60.(2) ?
C211 C212 C229 C232 . . . . 124.9(16) ?
C219 C218 C233 C235 . . . . 171.(2) ?
C217 C218 C233 C235 . . . . -11.(4) ?
C219 C218 C233 C234 . . . . 53.(3) ?
C217 C218 C233 C234 . . . . -128.(3) ?
C219 C218 C233 C236 . . . . -69.(3) ?
C217 C218 C233 C236 . . . . 110.(3) ?
C200 C201 C237 C238 . . . . -128.8(17) ?
C202 C201 C237 C238 . . . . 57.(2) ?
C200 C201 C237 C239 . . . . -11.(2) ?
C202 C201 C237 C239 . . . . 174.6(16) ?
C200 C201 C237 C240 . . . . 111.(2) ?
C202 C201 C237 C240 . . . . -64.(2) ?
C3 C4 S1 C1 . . . . 2.0(9) ?
C11 C4 S1 C1 . . . . -168.9(12) ?
C2 C1 S1 C4 . . . . 2.3(10) ?
C181 C1 S1 C4 . . . . 178.7(11) ?
C62 C61 S2 C64 . . . . 0.2(10) ?
C121 C61 S2 C64 . . . . 176.6(12) ?
C63 C64 S2 C61 . . . . 1.7(10) ?
C71 C64 S2 C61 . . . . -167.8(12) ?
C122 C121 S3 C124 . . . . -0.5(14) ?
C61 C121 S3 C124 . . . . 178.1(14) ?
C123 C124 S3 C121 . . . . 1.7(15) ?
C131 C124 S3 C121 . . . . -169.4(17) ?
C183 C184 S4 C181 . . . . 4.1(14) ?
C191 C184 S4 C181 . . . . -166.9(17) ?
C1 C181 S4 C184 . . . . 179.2(13) ?
C182 C181 S4 C184 . . . . -1.4(13) ?
Cl1 C241 C242 Cl2 . . . . 177.3(11) ?
Cl3 C243 C244 Cl4 . . . . 179.3(11) ?
Cl5 C245 C246 Cl6 . . . . 80.(3) ?
