#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:24:33 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248939.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_7248939
loop_
_publ_author_name
'Losus, Renny Maria'
'Sitdikov, Ruzal'
'Stoikov, Ivan'
'Dobrzańska, Liliana'
_publ_section_title
;
 Structural diversity of anthraquinone substituted
 p-tert-butylthiacalix[4]arene in the partial cone conformation upon
 external stimuli
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              3929
_journal_page_last               3936
_journal_paper_doi               10.1039/D4CE00387J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C106.83 H87.83 Cl2.49 N5 O16 S4'
_chemical_formula_weight         1914.12
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.1670(10)
_cell_angle_beta                 92.2800(10)
_cell_angle_gamma                94.4750(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9709(2)
_cell_length_b                   16.1263(2)
_cell_length_c                   19.5465(2)
_cell_measurement_reflns_used    69124
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4800
_cell_measurement_theta_min      2.7400
_cell_volume                     4687.29(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            138213
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.162
_diffrn_reflns_theta_min         2.269
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       needle
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         18500
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0791P)²+3.5350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16269
_reflns_number_total             18500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00387j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7248939--7248942.cif.'
_cod_database_code               7248939
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.863
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.31794(9) 0.11466(9) -0.16508(6) 0.0662(3) Uani 0.63 1 d D . P A 1
S1 S 0.91234(3) 0.15183(4) 0.41150(3) 0.04186(14) Uani 1 1 d . . . . .
O1 O 0.71112(9) 0.18414(9) 0.40547(7) 0.0299(3) Uani 1 1 d . . . . .
N1 N 0.61331(12) 0.18824(12) 0.24215(9) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.7799(2) -0.12373(19) 0.57274(16) 0.0642(8) Uani 1 1 d . . . . .
H1A H 0.723115 -0.102281 0.586006 0.096 Uiso 1 1 calc R U . . .
H1B H 0.829819 -0.083500 0.589521 0.096 Uiso 1 1 calc R U . . .
H1C H 0.786523 -0.176960 0.592849 0.096 Uiso 1 1 calc R U . . .
H1 H 0.6215(18) 0.2417(18) 0.2430(14) 0.044(7) Uiso 1 1 d . . . . .
H2 H 0.901(2) 0.3370(19) 0.2657(15) 0.051(8) Uiso 1 1 d . . . . .
Cl2 Cl 0.24171(15) 0.17218(11) -0.28857(9) 0.0976(5) Uani 0.63 1 d D . P A 1
S2 S 0.88113(4) 0.48413(4) 0.48795(3) 0.03831(13) Uani 1 1 d . . . . .
O2 O 0.68174(13) 0.07695(11) 0.27873(8) 0.0497(4) Uani 1 1 d . . . B 1
N2 N 0.93295(13) 0.37836(13) 0.25827(9) 0.0363(4) Uani 1 1 d . . . . .
C2 C 0.70687(16) -0.20537(15) 0.46929(15) 0.0490(6) Uani 1 1 d . . . . .
H2A H 0.719539 -0.257588 0.489042 0.074 Uiso 1 1 calc R U . . .
H2B H 0.705405 -0.213563 0.419068 0.074 Uiso 1 1 calc R U . . .
H2C H 0.648666 -0.188694 0.484058 0.074 Uiso 1 1 calc R U . . .
Cl3 Cl 0.13073(16) 0.09660(17) -0.20060(17) 0.0880(7) Uani 0.38 1 d D . P A 1
S3 S 0.51599(3) 0.40514(3) 0.49522(3) 0.03093(12) Uani 1 1 d . . . . .
O3 O 0.62528(13) 0.31742(10) 0.16571(8) 0.0472(4) Uani 1 1 d . . . . .
N3 N 0.74724(13) 0.56031(13) 0.70683(9) 0.0369(4) Uani 1 1 d . . . . .
C3 C 0.87044(18) -0.16725(19) 0.4727(2) 0.0714(10) Uani 1 1 d . . . . .
H3A H 0.876895 -0.222590 0.489032 0.107 Uiso 1 1 calc R U . . .
H3B H 0.919333 -0.128067 0.492943 0.107 Uiso 1 1 calc R U . . .
H3C H 0.872726 -0.170458 0.422527 0.107 Uiso 1 1 calc R U . . .
H3 H 0.7638(17) 0.6006(17) 0.6844(13) 0.037(7) Uiso 1 1 d . . . . .
H4 H 0.3477(18) 0.1663(18) 0.2742(13) 0.043(7) Uiso 1 1 d . . . . .
Cl4 Cl 0.1324(3) 0.1128(3) -0.2595(3) 0.0795(12) Uani 0.2 1 d D . P C 2
S4 S 0.54813(3) 0.07399(3) 0.42087(3) 0.03020(12) Uani 1 1 d . . . . .
O4 O 0.44728(15) 0.13711(15) -0.04666(10) 0.0709(6) Uani 1 1 d . . . . .
N4 N 0.36941(12) 0.21353(12) 0.25761(9) 0.0333(4) Uani 1 1 d . . . . .
C4 C 0.78039(15) -0.13700(14) 0.49382(14) 0.0425(5) Uani 1 1 d . . . . .
Cl5 Cl 0.2550(4) 0.0791(3) -0.1601(3) 0.0934(15) Uani 0.2 1 d D U P C 2
O5 O 0.90078(9) 0.33434(10) 0.38949(7) 0.0365(3) Uani 1 1 d . . . . .
N5 N 0.2908(7) 0.4008(6) -0.0640(4) 0.087(2) Uani 0.65 1 d D . P D 1
C5 C 0.76373(13) -0.05355(13) 0.46444(11) 0.0328(4) Uani 1 1 d . . . . .
Cl6 Cl 0.3136(5) 0.1533(4) -0.2820(5) 0.127(3) Uani 0.2 1 d D . P C 2
O6 O 1.05077(11) 0.46615(11) 0.30564(9) 0.0457(4) Uani 1 1 d . . . . .
N6 N 0.1420(18) 0.2825(18) -0.1208(13) 0.209(13) Uani 0.35 1 d D . P E 2
C6 C 0.83386(13) 0.00459(14) 0.45040(11) 0.0349(5) Uani 1 1 d . . . . .
H6 H 0.893849 -0.010182 0.455378 0.042 Uiso 1 1 calc R U . . .
O7 O 0.82862(11) 0.24594(11) 0.21055(8) 0.0439(4) Uani 1 1 d . . . . .
C7 C 0.81894(13) 0.08295(14) 0.42947(11) 0.0336(4) Uani 1 1 d . . . . .
O8 O 0.83559(18) 0.34510(14) -0.04571(9) 0.0741(7) Uani 1 1 d . . . . .
C8 C 0.73116(13) 0.10583(12) 0.42085(10) 0.0278(4) Uani 1 1 d . . . . .
O9 O 0.70615(10) 0.43153(9) 0.55265(7) 0.0335(3) Uani 1 1 d . . . . .
C9 C 0.66027(12) 0.04862(12) 0.43483(10) 0.0278(4) Uani 1 1 d . . . . .
O10 O 0.69185(19) 0.42450(13) 0.69056(9) 0.0766(7) Uani 1 1 d . . . . .
C10 C 0.67670(13) -0.02891(13) 0.45643(11) 0.0314(4) Uani 1 1 d . . . . .
H10 H 0.627447 -0.066386 0.466058 0.038 Uiso 1 1 calc R U . . .
O11 O 0.82647(11) 0.70862(10) 0.69648(8) 0.0426(4) Uani 1 1 d . . . . .
C11 C 0.72416(15) 0.20921(14) 0.33741(11) 0.0366(5) Uani 1 1 d . . . . .
H11A H 0.788647 0.209832 0.327846 0.044 Uiso 1 1 calc R U . . .
H11B H 0.705756 0.266523 0.334395 0.044 Uiso 1 1 calc R U . . .
O12 O 0.94776(12) 0.72636(14) 0.96084(8) 0.0564(5) Uani 1 1 d . . . . .
C12 C 0.67066(15) 0.15104(14) 0.28412(10) 0.0354(5) Uani 1 1 d . . . . .
O13 O 0.52494(9) 0.25534(8) 0.39844(7) 0.0299(3) Uani 1 1 d . . . . .
C13 C 0.56289(14) 0.14730(14) 0.18565(11) 0.0343(4) Uani 1 1 d . . . . .
O14 O 0.47129(15) 0.32520(13) 0.28218(11) 0.0691(6) Uani 1 1 d . . . F 1
C14 C 0.52663(15) 0.06548(15) 0.19021(13) 0.0407(5) Uani 1 1 d . . . . .
H14 H 0.534596 0.038937 0.231603 0.049 Uiso 1 1 calc R U . . .
O15 O 0.27661(12) 0.06837(10) 0.24444(8) 0.0442(4) Uani 1 1 d . . . . .
C15 C 0.47910(17) 0.02309(17) 0.13442(14) 0.0487(6) Uani 1 1 d . . . . .
H15 H 0.454971 -0.032671 0.137663 0.058 Uiso 1 1 calc R U . . .
O16 O 0.17546(14) 0.11411(12) -0.01622(8) 0.0538(5) Uani 1 1 d . . . . .
C16 C 0.46649(16) 0.06091(17) 0.07437(14) 0.0495(6) Uani 1 1 d . . . . .
H16 H 0.434751 0.030754 0.036177 0.059 Uiso 1 1 calc R U . . .
C17 C 0.49964(15) 0.14241(16) 0.06917(12) 0.0425(5) Uani 1 1 d . . . . .
C18 C 0.54814(14) 0.18805(14) 0.12527(11) 0.0357(5) Uani 1 1 d . . . . .
C19 C 0.58435(15) 0.27481(15) 0.11826(11) 0.0392(5) Uani 1 1 d . . . . .
C20 C 0.57019(16) 0.31161(17) 0.05128(12) 0.0458(6) Uani 1 1 d . . . . .
C21 C 0.52347(17) 0.2652(2) -0.00458(12) 0.0519(7) Uani 1 1 d . . . . .
C22 C 0.48676(18) 0.17888(19) 0.00184(13) 0.0522(7) Uani 1 1 d . . . . .
C23 C 0.5116(2) 0.3023(3) -0.06615(15) 0.0709(10) Uani 1 1 d . . . . .
H23 H 0.480278 0.271483 -0.104201 0.085 Uiso 1 1 calc R U . . .
C24 C 0.5450(2) 0.3829(3) -0.07218(18) 0.0836(12) Uani 1 1 d . . . . .
H24 H 0.536777 0.407622 -0.114424 0.100 Uiso 1 1 calc R U . . .
C25 C 0.5904(2) 0.4285(3) -0.01718(19) 0.0772(11) Uani 1 1 d . . . . .
H25 H 0.613077 0.484360 -0.021791 0.093 Uiso 1 1 calc R U . . .
C26 C 0.60318(19) 0.3932(2) 0.04477(15) 0.0564(7) Uani 1 1 d . . . . .
H26 H 0.634353 0.424839 0.082500 0.068 Uiso 1 1 calc R U . . .
C27 C 0.9406(3) 0.1773(3) 0.68353(18) 0.0964(14) Uani 1 1 d . . . . .
H27A H 0.984293 0.152017 0.654158 0.145 Uiso 1 1 calc R U . . .
H27B H 0.880784 0.149588 0.672067 0.145 Uiso 1 1 calc R U . . .
H27C H 0.957135 0.170927 0.731773 0.145 Uiso 1 1 calc R U . . .
C28 C 1.0338(3) 0.3142(3) 0.68945(16) 0.0812(11) Uani 1 1 d . . . . .
H28A H 1.050792 0.307509 0.737558 0.122 Uiso 1 1 calc R U . . .
H28B H 1.033335 0.373713 0.682353 0.122 Uiso 1 1 calc R U . . .
H28C H 1.077246 0.289198 0.659698 0.122 Uiso 1 1 calc R U . . .
C29 C 0.8731(4) 0.3120(3) 0.71934(19) 0.1080(17) Uani 1 1 d . . . . .
H29A H 0.890433 0.305319 0.767372 0.162 Uiso 1 1 calc R U . . .
H29B H 0.812618 0.285214 0.708632 0.162 Uiso 1 1 calc R U . . .
H29C H 0.873715 0.371515 0.712014 0.162 Uiso 1 1 calc R U . . .
C30 C 0.9402(2) 0.2708(2) 0.67187(14) 0.0685(9) Uani 1 1 d . . . . .
C31 C 0.91654(15) 0.28403(17) 0.59675(12) 0.0437(5) Uani 1 1 d . . . . .
C32 C 0.91341(14) 0.21996(16) 0.54521(12) 0.0414(5) Uani 1 1 d . . . . .
H32 H 0.916812 0.164308 0.557451 0.050 Uiso 1 1 calc R U . . .
C33 C 0.90540(13) 0.23484(15) 0.47582(12) 0.0375(5) Uani 1 1 d . . . . .
C34 C 0.89905(13) 0.31597(15) 0.45760(11) 0.0359(5) Uani 1 1 d . . . . .
C35 C 0.89433(13) 0.38016(14) 0.50940(11) 0.0362(5) Uani 1 1 d . . . . .
C36 C 0.90402(14) 0.36404(16) 0.57766(11) 0.0395(5) Uani 1 1 d . . . . .
H36 H 0.902114 0.408348 0.612225 0.047 Uiso 1 1 calc R U . . .
C37 C 0.99079(14) 0.36337(16) 0.37465(11) 0.0389(5) Uani 1 1 d . . . . .
H37A H 1.027690 0.315132 0.369676 0.047 Uiso 1 1 calc R U . . .
H37B H 1.017147 0.401240 0.413624 0.047 Uiso 1 1 calc R U . . .
C38 C 0.99356(14) 0.40873(14) 0.30996(11) 0.0363(5) Uani 1 1 d . . . . .
C39 C 0.92697(14) 0.40398(15) 0.19143(11) 0.0363(5) Uani 1 1 d . . . . .
C40 C 0.96771(16) 0.48111(15) 0.17559(13) 0.0423(5) Uani 1 1 d . . . . .
H40 H 0.999187 0.517020 0.210707 0.051 Uiso 1 1 calc R U . . .
C41 C 0.96236(18) 0.50516(17) 0.10936(13) 0.0473(6) Uani 1 1 d . . . . .
H41 H 0.989888 0.557743 0.099406 0.057 Uiso 1 1 calc R U . . .
C42 C 0.91757(18) 0.45387(17) 0.05739(13) 0.0480(6) Uani 1 1 d . . . . .
H42 H 0.914932 0.470909 0.011889 0.058 Uiso 1 1 calc R U . . .
C43 C 0.87660(16) 0.37779(16) 0.07156(12) 0.0428(5) Uani 1 1 d . . . . .
C44 C 0.87941(14) 0.35119(15) 0.13886(11) 0.0372(5) Uani 1 1 d . . . . .
C45 C 0.83359(14) 0.26943(15) 0.15251(11) 0.0373(5) Uani 1 1 d . . . . .
C46 C 0.79141(14) 0.21465(16) 0.09331(11) 0.0401(5) Uani 1 1 d . . . . .
C47 C 0.78768(16) 0.24193(17) 0.02690(12) 0.0449(6) Uani 1 1 d . . . . .
C48 C 0.83250(19) 0.32336(18) 0.01264(12) 0.0497(6) Uani 1 1 d . . . . .
C49 C 0.74284(18) 0.19101(19) -0.02638(13) 0.0517(7) Uani 1 1 d . . . . .
H49 H 0.738492 0.209982 -0.071183 0.062 Uiso 1 1 calc R U . . .
C50 C 0.70490(17) 0.1134(2) -0.01418(13) 0.0537(7) Uani 1 1 d . . . . .
H50 H 0.674000 0.079177 -0.050613 0.064 Uiso 1 1 calc R U . . .
C51 C 0.71135(16) 0.08453(19) 0.05096(13) 0.0501(6) Uani 1 1 d . . . . .
H51 H 0.686732 0.030084 0.058668 0.060 Uiso 1 1 calc R U . . .
C52 C 0.75385(14) 0.13549(17) 0.10466(12) 0.0428(5) Uani 1 1 d . . . . .
H52 H 0.757337 0.116254 0.149417 0.051 Uiso 1 1 calc R U . . .
C53 C 0.73428(16) 0.49805(17) 0.23048(11) 0.0443(5) Uani 1 1 d . . . . .
H53A H 0.794692 0.517296 0.249110 0.066 Uiso 1 1 calc R U . . .
H53B H 0.724795 0.519259 0.185251 0.066 Uiso 1 1 calc R U . . .
H53C H 0.727851 0.436930 0.226045 0.066 Uiso 1 1 calc R U . . .
C54 C 0.68042(19) 0.62556(16) 0.29104(13) 0.0487(6) Uani 1 1 d . . . . .
H54A H 0.636004 0.646363 0.322093 0.073 Uiso 1 1 calc R U . . .
H54B H 0.674460 0.650702 0.247095 0.073 Uiso 1 1 calc R U . . .
H54C H 0.740843 0.640407 0.311593 0.073 Uiso 1 1 calc R U . . .
C55 C 0.57079(15) 0.50904(16) 0.24478(12) 0.0408(5) Uani 1 1 d . . . . .
H55A H 0.558634 0.448311 0.238373 0.061 Uiso 1 1 calc R U . . .
H55B H 0.567938 0.532734 0.200045 0.061 Uiso 1 1 calc R U . . .
H55C H 0.525890 0.532455 0.274039 0.061 Uiso 1 1 calc R U . . .
C56 C 0.66468(15) 0.53038(14) 0.27905(11) 0.0352(5) Uani 1 1 d . . . . .
C57 C 0.67447(14) 0.49349(13) 0.34870(10) 0.0307(4) Uani 1 1 d . . . . .
C58 C 0.60216(13) 0.45960(12) 0.38303(10) 0.0297(4) Uani 1 1 d . . . . .
H58 H 0.544458 0.452414 0.360354 0.036 Uiso 1 1 calc R U . . .
C59 C 0.61250(14) 0.43600(12) 0.44991(10) 0.0296(4) Uani 1 1 d . . . . .
C60 C 0.69672(14) 0.44569(12) 0.48412(10) 0.0296(4) Uani 1 1 d . . . . .
C61 C 0.77148(14) 0.47293(13) 0.44802(11) 0.0328(4) Uani 1 1 d . . . . .
C62 C 0.75963(14) 0.49668(13) 0.38173(11) 0.0336(4) Uani 1 1 d . . . . .
H62 H 0.810615 0.515632 0.358047 0.040 Uiso 1 1 calc R U . . .
C63 C 0.69831(18) 0.50731(14) 0.59372(11) 0.0426(5) Uani 1 1 d . . . . .
H63A H 0.638279 0.527374 0.585397 0.051 Uiso 1 1 calc R U . . .
H63B H 0.744068 0.550769 0.581491 0.051 Uiso 1 1 calc R U . . .
C64 C 0.71171(17) 0.49091(15) 0.66853(12) 0.0426(5) Uani 1 1 d . . . . .
C65 C 0.77650(15) 0.56825(15) 0.77596(11) 0.0375(5) Uani 1 1 d . . . . .
C66 C 0.75449(18) 0.50644(17) 0.82011(12) 0.0453(6) Uani 1 1 d . . . . .
H66 H 0.718094 0.457710 0.803450 0.054 Uiso 1 1 calc R U . . .
C67 C 0.78555(18) 0.51581(18) 0.88837(12) 0.0490(6) Uani 1 1 d . . . . .
H67 H 0.769701 0.473598 0.918181 0.059 Uiso 1 1 calc R U . . .
C68 C 0.83920(17) 0.58580(17) 0.91332(11) 0.0462(6) Uani 1 1 d . . . . .
H68 H 0.860270 0.591388 0.960050 0.055 Uiso 1 1 calc R U . . .
C69 C 0.86232(15) 0.64764(16) 0.87064(11) 0.0414(5) Uani 1 1 d . . . . .
C70 C 0.83086(15) 0.64105(15) 0.80089(11) 0.0371(5) Uani 1 1 d . . . . .
C71 C 0.85498(15) 0.70867(15) 0.75682(11) 0.0382(5) Uani 1 1 d . . . . .
C72 C 0.91698(15) 0.78050(15) 0.78556(12) 0.0409(5) Uani 1 1 d . . . . .
C73 C 0.94904(15) 0.78586(17) 0.85440(12) 0.0445(6) Uani 1 1 d . . . . .
C74 C 0.92189(15) 0.72093(17) 0.90025(11) 0.0447(6) Uani 1 1 d . . . . .
C75 C 1.00687(17) 0.85438(19) 0.87910(14) 0.0525(7) Uani 1 1 d . . . . .
H75 H 1.028780 0.858842 0.925614 0.063 Uiso 1 1 calc R U . . .
C76 C 1.03248(19) 0.9156(2) 0.83675(16) 0.0608(8) Uani 1 1 d . . . . .
H76 H 1.071677 0.962079 0.854304 0.073 Uiso 1 1 calc R U . . .
C77 C 1.0014(2) 0.90991(19) 0.76838(16) 0.0606(7) Uani 1 1 d . . . . .
H77 H 1.019942 0.951862 0.739067 0.073 Uiso 1 1 calc R U . . .
C78 C 0.94315(18) 0.84233(17) 0.74345(14) 0.0501(6) Uani 1 1 d . . . . .
H78 H 0.921039 0.838563 0.696996 0.060 Uiso 1 1 calc R U . . .
C79 C 0.5759(6) 0.2581(5) 0.7326(5) 0.0468(17) Uani 0.642(8) 1 d . . P G 1
H79A H 0.580409 0.238097 0.778696 0.070 Uiso 0.642(8) 1 calc R U P G 1
H79B H 0.523123 0.289970 0.728530 0.070 Uiso 0.642(8) 1 calc R U P G 1
H79C H 0.629966 0.293964 0.724949 0.070 Uiso 0.642(8) 1 calc R U P G 1
C80 C 0.4742(3) 0.1369(3) 0.6981(2) 0.0513(13) Uani 0.642(8) 1 d . . P G 1
H80A H 0.477204 0.121801 0.745733 0.077 Uiso 0.642(8) 1 calc R U P G 1
H80B H 0.463818 0.086209 0.667104 0.077 Uiso 0.642(8) 1 calc R U P G 1
H80C H 0.424902 0.172573 0.691649 0.077 Uiso 0.642(8) 1 calc R U P G 1
C81 C 0.6402(3) 0.1291(3) 0.6938(2) 0.0579(16) Uani 0.642(8) 1 d . . P G 1
H81A H 0.697900 0.155411 0.681445 0.087 Uiso 0.642(8) 1 calc R U P G 1
H81B H 0.626573 0.076436 0.665789 0.087 Uiso 0.642(8) 1 calc R U P G 1
H81C H 0.643227 0.118147 0.742512 0.087 Uiso 0.642(8) 1 calc R U P G 1
C82 C 0.56747(17) 0.18660(15) 0.68124(12) 0.0424(5) Uani 1 1 d . . . . .
C83 C 0.55726(13) 0.20708(13) 0.60613(11) 0.0312(4) Uani 1 1 d . . . . .
C84 C 0.54830(13) 0.28751(13) 0.58659(11) 0.0310(4) Uani 1 1 d . . . . .
H84 H 0.550118 0.332595 0.620846 0.037 Uiso 1 1 calc R U . . .
C85 C 0.53673(13) 0.30304(12) 0.51776(11) 0.0290(4) Uani 1 1 d . . . . .
C86 C 0.53490(12) 0.23831(12) 0.46641(10) 0.0285(4) Uani 1 1 d . . . . .
C87 C 0.54613(12) 0.15812(12) 0.48507(11) 0.0284(4) Uani 1 1 d . . . . .
C88 C 0.55623(12) 0.14320(12) 0.55375(11) 0.0302(4) Uani 1 1 d . . . . .
H88 H 0.562659 0.087816 0.565604 0.036 Uiso 1 1 calc R U . . .
C89 C 0.43505(14) 0.23590(14) 0.37184(11) 0.0362(5) Uani 1 1 d . . . . .
H89A H 0.392996 0.264778 0.401288 0.043 Uiso 1 1 calc R U . . .
H89B H 0.419158 0.175071 0.371018 0.043 Uiso 1 1 calc R U . . .
C90 C 0.42838(15) 0.26415(14) 0.29989(12) 0.0399(5) Uani 1 1 d . . . . .
C91 C 0.34301(14) 0.22288(14) 0.18955(11) 0.0341(4) Uani 1 1 d . . . . .
C92 C 0.37051(14) 0.29489(14) 0.15658(12) 0.0365(5) Uani 1 1 d . . . . .
H92 H 0.406994 0.339015 0.181048 0.044 Uiso 1 1 calc R U . . .
C93 C 0.34446(15) 0.30130(15) 0.08879(12) 0.0405(5) Uani 1 1 d . . . . .
H93 H 0.363996 0.349684 0.066795 0.049 Uiso 1 1 calc R U . . .
C94 C 0.29038(15) 0.23845(15) 0.05237(11) 0.0391(5) Uani 1 1 d . . . . .
H94 H 0.273917 0.243400 0.005492 0.047 Uiso 1 1 calc R U . . .
C95 C 0.26024(14) 0.16835(14) 0.08419(11) 0.0356(5) Uani 1 1 d . . . . .
C96 C 0.28642(14) 0.15856(14) 0.15324(11) 0.0336(4) Uani 1 1 d . . . . .
C97 C 0.25434(15) 0.08164(14) 0.18528(11) 0.0363(5) Uani 1 1 d . . . . .
C98 C 0.19213(15) 0.01881(15) 0.14416(11) 0.0378(5) Uani 1 1 d . . . . .
C99 C 0.16329(15) 0.03058(15) 0.07701(11) 0.0381(5) Uani 1 1 d . . . . .
C100 C 0.19787(15) 0.10488(15) 0.04316(11) 0.0386(5) Uani 1 1 d . . . . .
C101 C 0.10104(16) -0.02765(16) 0.04154(12) 0.0436(5) Uani 1 1 d . . . . .
H101 H 0.080831 -0.018830 -0.003845 0.052 Uiso 1 1 calc R U . . .
C102 C 0.06869(18) -0.09768(18) 0.07171(13) 0.0509(6) Uani 1 1 d . . . . .
H102 H 0.025602 -0.136705 0.047667 0.061 Uiso 1 1 calc R U . . .
C103 C 0.0998(2) -0.11083(18) 0.13796(13) 0.0553(7) Uani 1 1 d . . . . .
H103 H 0.078943 -0.159954 0.158438 0.066 Uiso 1 1 calc R U . . .
C104 C 0.16039(18) -0.05338(17) 0.17415(12) 0.0481(6) Uani 1 1 d . . . . .
H104 H 0.180585 -0.062831 0.219404 0.058 Uiso 1 1 calc R U . . .
C105 C 0.2414(4) 0.0927(4) -0.2334(3) 0.046(2) Uani 0.38 1 d D U P A 1
H105 H 0.249278 0.037600 -0.258349 0.055 Uiso 0.63 1 calc R U P A 1
C106 C 0.2426(5) 0.0795(7) -0.2491(5) 0.043(4) Uani 0.2 1 d D U P C 2
H106 H 0.247333 0.022809 -0.272336 0.052 Uiso 0.2 1 calc R U P C 2
C108 C 0.1597(6) 0.2972(5) -0.1119(4) 0.100(4) Uani 0.65 1 d D . P D 1
H10A H 0.173407 0.240409 -0.103102 0.150 Uiso 0.65 1 calc R U P D 1
H10B H 0.149756 0.300977 -0.161390 0.150 Uiso 0.65 1 calc R U P D 1
H10C H 0.105599 0.310877 -0.088317 0.150 Uiso 0.65 1 calc R U P D 1
C109 C 0.2354(4) 0.3564(4) -0.0862(2) 0.0527(13) Uani 0.65 1 d D . P D 1
C110 C 0.271(2) 0.384(2) -0.0719(18) 0.116(10) Uani 0.35 1 d D U P E 2
H11C H 0.325443 0.373312 -0.095696 0.174 Uiso 0.35 1 calc R U P E 2
H11D H 0.281206 0.380080 -0.022507 0.174 Uiso 0.35 1 calc R U P E 2
H11E H 0.254288 0.440519 -0.080029 0.174 Uiso 0.35 1 calc R U P E 2
C111 C 0.1988(16) 0.3239(16) -0.0976(15) 0.129(9) Uani 0.35 1 d D U P E 2
Cl3A Cl 0.1676(3) 0.0180(3) -0.2441(2) 0.1000(13) Uani 0.25 1 d D . P H 3
C79A C 0.5454(14) 0.2647(14) 0.7292(10) 0.078(6) Uani 0.358(8) 1 d . . P G 2
H79D H 0.482562 0.275672 0.721033 0.118 Uiso 0.358(8) 1 calc R U P G 2
H79E H 0.584397 0.313526 0.719095 0.118 Uiso 0.358(8) 1 calc R U P G 2
H79F H 0.555569 0.253346 0.777393 0.118 Uiso 0.358(8) 1 calc R U P G 2
C80A C 0.5382(11) 0.1042(6) 0.6950(4) 0.078(5) Uani 0.358(8) 1 d . . P G 2
H80D H 0.473314 0.094760 0.685231 0.117 Uiso 0.358(8) 1 calc R U P G 2
H80E H 0.551775 0.096201 0.743456 0.117 Uiso 0.358(8) 1 calc R U P G 2
H80F H 0.569108 0.064548 0.665977 0.117 Uiso 0.358(8) 1 calc R U P G 2
C81A C 0.6810(6) 0.1956(7) 0.6885(5) 0.069(3) Uani 0.358(8) 1 d . . P G 2
H81D H 0.700678 0.187313 0.735729 0.103 Uiso 0.358(8) 1 calc R U P G 2
H81E H 0.703470 0.251313 0.676852 0.103 Uiso 0.358(8) 1 calc R U P G 2
H81F H 0.704581 0.153371 0.656997 0.103 Uiso 0.358(8) 1 calc R U P G 2
C107 C 0.2206(14) 0.1167(7) -0.2165(11) 0.105(7) Uiso 0.25 1 d D . P H 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C33 101.36(10) . . ?
C8 O1 C11 119.17(16) . . ?
C12 N1 C13 124.80(19) . . ?
C12 N1 H1 115.5(18) . . ?
C13 N1 H1 116.9(18) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C61 S2 C35 101.22(10) . . ?
C38 N2 C39 127.2(2) . . ?
C38 N2 H2 116(2) . . ?
C39 N2 H2 116(2) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C59 S3 C85 103.18(9) . . ?
C64 N3 C65 128.6(2) . . ?
C64 N3 H3 115.2(18) . . ?
C65 N3 H3 114.8(18) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 S4 C87 99.36(9) . . ?
C90 N4 C91 128.4(2) . . ?
C90 N4 H4 116.4(17) . . ?
C91 N4 H4 115.1(17) . . ?
C3 C4 C2 107.8(2) . . ?
C3 C4 C5 111.5(2) . . ?
C2 C4 C5 111.68(18) . . ?
C3 C4 C1 109.7(2) . . ?
C2 C4 C1 108.5(2) . . ?
C5 C4 C1 107.6(2) . . ?
C34 O5 C37 109.05(15) . . ?
C10 C5 C6 116.66(19) . . ?
C10 C5 C4 120.68(19) . . ?
C6 C5 C4 122.41(18) . . ?
C7 C6 C5 122.43(19) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 119.91(19) . . ?
C6 C7 S1 119.11(16) . . ?
C8 C7 S1 120.95(17) . . ?
O1 C8 C7 123.33(18) . . ?
O1 C8 C9 117.96(17) . . ?
C7 C8 C9 118.44(19) . . ?
C60 O9 C63 109.60(16) . . ?
C10 C9 C8 120.71(18) . . ?
C10 C9 S4 119.71(15) . . ?
C8 C9 S4 119.51(15) . . ?
C9 C10 C5 121.84(19) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
O1 C11 C12 111.54(17) . . ?
O1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 N1 123.8(2) . . ?
O2 C12 C11 120.8(2) . . ?
N1 C12 C11 115.31(19) . . ?
C86 O13 C89 111.97(15) . . ?
C14 C13 N1 119.1(2) . . ?
C14 C13 C18 120.2(2) . . ?
N1 C13 C18 120.8(2) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 C22 117.9(2) . . ?
C18 C17 C22 121.4(2) . . ?
C13 C18 C17 118.1(2) . . ?
C13 C18 C19 122.1(2) . . ?
C17 C18 C19 119.7(2) . . ?
O3 C19 C18 122.2(2) . . ?
O3 C19 C20 119.1(2) . . ?
C18 C19 C20 118.7(2) . . ?
C26 C20 C21 120.0(2) . . ?
C26 C20 C19 118.9(2) . . ?
C21 C20 C19 121.1(2) . . ?
C23 C21 C20 119.1(3) . . ?
C23 C21 C22 120.2(3) . . ?
C20 C21 C22 120.7(2) . . ?
O4 C22 C21 121.5(3) . . ?
O4 C22 C17 120.2(3) . . ?
C21 C22 C17 118.3(2) . . ?
C24 C23 C21 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C21 C23 H23 119.8 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C20 C26 C25 119.6(3) . . ?
C20 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C28 107.4(2) . . ?
C31 C30 C27 111.4(3) . . ?
C28 C30 C27 109.6(3) . . ?
C31 C30 C29 110.2(3) . . ?
C28 C30 C29 108.3(3) . . ?
C27 C30 C29 110.0(3) . . ?
C32 C31 C36 117.8(2) . . ?
C32 C31 C30 122.4(2) . . ?
C36 C31 C30 119.7(2) . . ?
C31 C32 C33 121.9(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 S1 120.40(17) . . ?
C32 C33 S1 120.09(19) . . ?
O5 C34 C33 120.9(2) . . ?
O5 C34 C35 119.9(2) . . ?
C33 C34 C35 119.1(2) . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 S2 119.30(18) . . ?
C34 C35 S2 120.43(17) . . ?
C35 C36 C31 121.3(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
O5 C37 C38 112.04(17) . . ?
O5 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O5 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O6 C38 N2 124.7(2) . . ?
O6 C38 C37 119.3(2) . . ?
N2 C38 C37 115.90(19) . . ?
N2 C39 C40 121.0(2) . . ?
N2 C39 C44 119.6(2) . . ?
C40 C39 C44 119.4(2) . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.9(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 119.9(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 121.1(2) . . ?
C42 C43 C48 117.5(2) . . ?
C44 C43 C48 121.4(2) . . ?
C43 C44 C39 118.3(2) . . ?
C43 C44 C45 119.7(2) . . ?
C39 C44 C45 122.0(2) . . ?
O7 C45 C44 122.3(2) . . ?
O7 C45 C46 119.1(2) . . ?
C44 C45 C46 118.5(2) . . ?
C52 C46 C47 119.5(2) . . ?
C52 C46 C45 119.2(2) . . ?
C47 C46 C45 121.3(2) . . ?
C49 C47 C46 119.7(3) . . ?
C49 C47 C48 119.8(2) . . ?
C46 C47 C48 120.5(2) . . ?
O8 C48 C47 121.2(3) . . ?
O8 C48 C43 120.5(3) . . ?
C47 C48 C43 118.2(2) . . ?
C50 C49 C47 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C47 C49 H49 119.9 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C46 120.3(2) . . ?
C51 C52 H52 119.9 . . ?
C46 C52 H52 119.9 . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C53 110.33(18) . . ?
C57 C56 C54 107.90(18) . . ?
C53 C56 C54 109.3(2) . . ?
C57 C56 C55 112.23(18) . . ?
C53 C56 C55 108.65(18) . . ?
C54 C56 C55 108.35(19) . . ?
C58 C57 C62 117.44(19) . . ?
C58 C57 C56 123.40(18) . . ?
C62 C57 C56 119.10(18) . . ?
C57 C58 C59 121.51(19) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C60 120.22(18) . . ?
C58 C59 S3 119.64(15) . . ?
C60 C59 S3 119.72(15) . . ?
O9 C60 C59 120.74(18) . . ?
O9 C60 C61 120.47(18) . . ?
C59 C60 C61 118.76(18) . . ?
C62 C61 C60 119.87(19) . . ?
C62 C61 S2 118.95(16) . . ?
C60 C61 S2 121.05(16) . . ?
C61 C62 C57 121.78(19) . . ?
C61 C62 H62 119.1 . . ?
C57 C62 H62 119.1 . . ?
O9 C63 C64 108.67(19) . . ?
O9 C63 H63A 110.0 . . ?
C64 C63 H63A 110.0 . . ?
O9 C63 H63B 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.3 . . ?
O10 C64 N3 125.1(2) . . ?
O10 C64 C63 123.3(2) . . ?
N3 C64 C63 111.6(2) . . ?
C66 C65 N3 121.7(2) . . ?
C66 C65 C70 119.8(2) . . ?
N3 C65 C70 118.4(2) . . ?
C67 C66 C65 120.3(3) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C68 C67 C66 120.7(3) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C67 120.2(2) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 120.9(2) . . ?
C68 C69 C74 117.7(2) . . ?
C70 C69 C74 121.4(2) . . ?
C69 C70 C65 118.1(2) . . ?
C69 C70 C71 119.8(2) . . ?
C65 C70 C71 122.07(19) . . ?
O11 C71 C70 123.1(2) . . ?
O11 C71 C72 118.1(2) . . ?
C70 C71 C72 118.81(19) . . ?
C78 C72 C73 120.0(2) . . ?
C78 C72 C71 119.1(2) . . ?
C73 C72 C71 120.9(2) . . ?
C75 C73 C72 118.9(3) . . ?
C75 C73 C74 120.1(2) . . ?
C72 C73 C74 121.0(2) . . ?
O12 C74 C73 121.3(2) . . ?
O12 C74 C69 120.8(3) . . ?
C73 C74 C69 117.91(19) . . ?
C76 C75 C73 120.6(2) . . ?
C76 C75 H75 119.7 . . ?
C73 C75 H75 119.7 . . ?
C75 C76 C77 120.5(3) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C78 C77 C76 119.3(3) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C72 C78 C77 120.6(3) . . ?
C72 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C82 C79 H79A 109.5 . . ?
C82 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C82 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C80 H80A 109.5 . . ?
C82 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C82 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 C81 110.4(4) . . ?
C80A C82 C83 115.8(4) . . ?
C79 C82 C83 116.1(4) . . ?
C81 C82 C83 113.3(3) . . ?
C80A C82 C79A 121.9(10) . . ?
C83 C82 C79A 109.0(7) . . ?
C79 C82 C80 103.5(4) . . ?
C81 C82 C80 106.6(3) . . ?
C83 C82 C80 106.0(2) . . ?
C80A C82 C81A 107.6(8) . . ?
C83 C82 C81A 97.7(3) . . ?
C79A C82 C81A 100.6(9) . . ?
C84 C83 C88 117.20(19) . . ?
C84 C83 C82 123.11(19) . . ?
C88 C83 C82 119.70(19) . . ?
C85 C84 C83 121.23(18) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
C86 C85 C84 120.62(18) . . ?
C86 C85 S3 119.35(16) . . ?
C84 C85 S3 119.87(15) . . ?
O13 C86 C87 121.56(17) . . ?
O13 C86 C85 119.65(18) . . ?
C87 C86 C85 118.75(19) . . ?
C88 C87 C86 120.11(18) . . ?
C88 C87 S4 119.62(15) . . ?
C86 C87 S4 120.27(16) . . ?
C87 C88 C83 122.06(19) . . ?
C87 C88 H88 119.0 . . ?
C83 C88 H88 119.0 . . ?
O13 C89 C90 108.28(17) . . ?
O13 C89 H89A 110.0 . . ?
C90 C89 H89A 110.0 . . ?
O13 C89 H89B 110.0 . . ?
C90 C89 H89B 110.0 . . ?
H89A C89 H89B 108.4 . . ?
O14 C90 N4 124.1(2) . . ?
O14 C90 C89 123.2(2) . . ?
N4 C90 C89 112.68(19) . . ?
N4 C91 C92 121.6(2) . . ?
N4 C91 C96 118.82(19) . . ?
C92 C91 C96 119.5(2) . . ?
C93 C92 C91 120.0(2) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 121.1(2) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C93 C94 C95 120.0(2) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 120.8(2) . . ?
C94 C95 C100 117.4(2) . . ?
C96 C95 C100 121.8(2) . . ?
C95 C96 C91 118.5(2) . . ?
C95 C96 C97 119.4(2) . . ?
C91 C96 C97 122.14(19) . . ?
O15 C97 C96 122.5(2) . . ?
O15 C97 C98 119.0(2) . . ?
C96 C97 C98 118.49(19) . . ?
C99 C98 C104 119.1(2) . . ?
C99 C98 C97 121.8(2) . . ?
C104 C98 C97 119.0(2) . . ?
C101 C99 C98 120.0(2) . . ?
C101 C99 C100 119.6(2) . . ?
C98 C99 C100 120.4(2) . . ?
O16 C100 C99 120.8(2) . . ?
O16 C100 C95 121.2(2) . . ?
C99 C100 C95 118.01(19) . . ?
C102 C101 C99 120.6(2) . . ?
C102 C101 H101 119.7 . . ?
C99 C101 H101 119.7 . . ?
C101 C102 C103 119.3(2) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C104 C103 C102 120.9(3) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C103 C104 C98 120.0(2) . . ?
C103 C104 H104 120.0 . . ?
C98 C104 H104 120.0 . . ?
Cl1 C105 Cl2 112.5(3) . . ?
Cl1 C105 Cl3 107.7(4) . . ?
Cl2 C105 Cl3 100.7(3) . . ?
Cl1 C105 H105 111.8 . . ?
Cl2 C105 H105 111.8 . . ?
Cl3 C105 H105 111.8 . . ?
Cl6 C106 Cl5 113.1(7) . . ?
Cl6 C106 Cl4 106.4(6) . . ?
Cl5 C106 Cl4 101.6(5) . . ?
Cl6 C106 H106 111.7 . . ?
Cl5 C106 H106 111.7 . . ?
Cl4 C106 H106 111.7 . . ?
C109 C108 H10A 109.5 . . ?
C109 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C109 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
N5 C109 C108 176.8(6) . . ?
C111 C110 H11C 109.5 . . ?
C111 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C111 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
N6 C111 C110 174(4) . . ?
C82 C79A H79D 109.5 . . ?
C82 C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C82 C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C82 C80A H80D 109.5 . . ?
C82 C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C82 C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C82 C81A H81D 109.5 . . ?
C82 C81A H81E 109.5 . . ?
H81D C81A H81E 109.5 . . ?
C82 C81A H81F 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C105 1.723(6) . ?
S1 C7 1.779(2) . ?
S1 C33 1.781(2) . ?
O1 C8 1.372(2) . ?
O1 C11 1.435(2) . ?
N1 C12 1.366(3) . ?
N1 C13 1.405(3) . ?
N1 H1 0.86(3) . ?
C1 C4 1.542(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl2 C105 1.733(6) . ?
S2 C61 1.780(2) . ?
S2 C35 1.781(2) . ?
O2 C12 1.217(3) . ?
N2 C38 1.368(3) . ?
N2 C39 1.400(3) . ?
N2 H2 0.81(3) . ?
C2 C4 1.533(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cl3 C105 1.804(7) . ?
S3 C59 1.781(2) . ?
S3 C85 1.782(2) . ?
O3 C19 1.226(3) . ?
N3 C64 1.360(3) . ?
N3 C65 1.397(3) . ?
N3 H3 0.84(3) . ?
C3 C4 1.531(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Cl4 C106 1.784(7) . ?
S4 C9 1.7740(19) . ?
S4 C87 1.783(2) . ?
O4 C22 1.226(3) . ?
N4 C90 1.364(3) . ?
N4 C91 1.395(3) . ?
N4 H4 0.89(3) . ?
C4 C5 1.535(3) . ?
Cl5 C106 1.742(8) . ?
O5 C34 1.386(3) . ?
O5 C37 1.439(2) . ?
N5 C109 1.106(8) . ?
C5 C10 1.398(3) . ?
C5 C6 1.401(3) . ?
Cl6 C106 1.711(8) . ?
O6 C38 1.221(3) . ?
N6 C111 1.101(8) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
O7 C45 1.225(3) . ?
C7 C8 1.399(3) . ?
O8 C48 1.219(3) . ?
C8 C9 1.400(3) . ?
O9 C60 1.379(2) . ?
O9 C63 1.428(3) . ?
C9 C10 1.385(3) . ?
O10 C64 1.204(3) . ?
C10 H10 0.9500 . ?
O11 C71 1.238(3) . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C74 1.226(3) . ?
O13 C86 1.381(2) . ?
O13 C89 1.426(2) . ?
C13 C14 1.397(3) . ?
C13 C18 1.410(3) . ?
O14 C90 1.213(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
O15 C97 1.229(3) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
O16 C100 1.218(3) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(3) . ?
C17 C22 1.492(4) . ?
C18 C19 1.478(3) . ?
C19 C20 1.491(3) . ?
C20 C26 1.386(4) . ?
C20 C21 1.407(4) . ?
C21 C23 1.393(4) . ?
C21 C22 1.473(4) . ?
C23 C24 1.371(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.541(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.531(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.550(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.531(3) . ?
C31 C32 1.386(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.397(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C34 C35 1.402(3) . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.506(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.403(3) . ?
C39 C44 1.417(3) . ?
C40 C41 1.379(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.413(3) . ?
C43 C48 1.495(4) . ?
C44 C45 1.485(3) . ?
C45 C46 1.491(3) . ?
C46 C52 1.391(4) . ?
C46 C47 1.401(3) . ?
C47 C49 1.394(4) . ?
C47 C48 1.478(4) . ?
C49 C50 1.374(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.533(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.534(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.536(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.531(3) . ?
C57 C58 1.393(3) . ?
C57 C62 1.402(3) . ?
C58 C59 1.394(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(3) . ?
C60 C61 1.405(3) . ?
C61 C62 1.386(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.513(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 C66 1.394(4) . ?
C65 C70 1.419(3) . ?
C66 C67 1.389(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.418(3) . ?
C69 C74 1.491(4) . ?
C70 C71 1.470(3) . ?
C71 C72 1.488(3) . ?
C72 C78 1.382(4) . ?
C72 C73 1.405(3) . ?
C73 C75 1.394(4) . ?
C73 C74 1.471(4) . ?
C75 C76 1.375(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.392(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.388(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C82 1.467(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.613(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.508(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C80A 1.415(9) . ?
C82 C83 1.532(3) . ?
C82 C79A 1.58(2) . ?
C82 C81A 1.694(9) . ?
C83 C84 1.393(3) . ?
C83 C88 1.397(3) . ?
C84 C85 1.393(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(3) . ?
C86 C87 1.390(3) . ?
C87 C88 1.385(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.511(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 C92 1.410(3) . ?
C91 C96 1.416(3) . ?
C92 C93 1.380(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.382(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.414(3) . ?
C95 C100 1.495(3) . ?
C96 C97 1.485(3) . ?
C97 C98 1.488(3) . ?
C98 C99 1.396(3) . ?
C98 C104 1.400(3) . ?
C99 C101 1.396(3) . ?
C99 C100 1.479(3) . ?
C101 C102 1.375(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.395(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.380(3) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H105 1.0000 . ?
C106 H106 1.0000 . ?
C108 C109 1.471(8) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C110 C111 1.442(8) . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
Cl3A C107 1.761(4) . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C5 C10 157.7(2) . . . . ?
C2 C4 C5 C10 37.1(3) . . . . ?
C1 C4 C5 C10 -82.0(3) . . . . ?
C3 C4 C5 C6 -28.3(3) . . . . ?
C2 C4 C5 C6 -148.9(2) . . . . ?
C1 C4 C5 C6 92.0(3) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C4 C5 C6 C7 -174.3(2) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 S1 -178.98(17) . . . . ?
C33 S1 C7 C6 -116.09(18) . . . . ?
C33 S1 C7 C8 65.80(19) . . . . ?
C11 O1 C8 C7 73.6(2) . . . . ?
C11 O1 C8 C9 -112.5(2) . . . . ?
C6 C7 C8 O1 174.82(18) . . . . ?
S1 C7 C8 O1 -7.1(3) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
S1 C7 C8 C9 179.08(15) . . . . ?
O1 C8 C9 C10 -174.42(17) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
O1 C8 C9 S4 8.5(2) . . . . ?
C7 C8 C9 S4 -177.30(15) . . . . ?
C87 S4 C9 C10 116.47(17) . . . . ?
C87 S4 C9 C8 -66.45(17) . . . . ?
C8 C9 C10 C5 -0.7(3) . . . . ?
S4 C9 C10 C5 176.38(16) . . . . ?
C6 C5 C10 C9 0.8(3) . . . . ?
C4 C5 C10 C9 175.17(19) . . . . ?
C8 O1 C11 C12 58.0(2) . . . . ?
C13 N1 C12 O2 -3.1(4) . . . . ?
C13 N1 C12 C11 174.41(19) . . . . ?
O1 C11 C12 O2 -58.5(3) . . . . ?
O1 C11 C12 N1 123.9(2) . . . . ?
C12 N1 C13 C14 37.4(3) . . . . ?
C12 N1 C13 C18 -143.1(2) . . . . ?
N1 C13 C14 C15 -178.0(2) . . . . ?
C18 C13 C14 C15 2.6(3) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C15 C16 C17 C22 177.7(2) . . . . ?
C14 C13 C18 C17 -2.9(3) . . . . ?
N1 C13 C18 C17 177.67(19) . . . . ?
C14 C13 C18 C19 179.4(2) . . . . ?
N1 C13 C18 C19 0.0(3) . . . . ?
C16 C17 C18 C13 1.2(3) . . . . ?
C22 C17 C18 C13 -175.58(19) . . . . ?
C16 C17 C18 C19 179.0(2) . . . . ?
C22 C17 C18 C19 2.2(3) . . . . ?
C13 C18 C19 O3 -3.8(3) . . . . ?
C17 C18 C19 O3 178.6(2) . . . . ?
C13 C18 C19 C20 176.49(19) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
O3 C19 C20 C26 -0.5(3) . . . . ?
C18 C19 C20 C26 179.3(2) . . . . ?
O3 C19 C20 C21 -179.8(2) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C26 C20 C21 C23 0.5(3) . . . . ?
C19 C20 C21 C23 179.8(2) . . . . ?
C26 C20 C21 C22 -179.0(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C23 C21 C22 O4 1.8(4) . . . . ?
C20 C21 C22 O4 -178.7(2) . . . . ?
C23 C21 C22 C17 -178.9(2) . . . . ?
C20 C21 C22 C17 0.6(3) . . . . ?
C16 C17 C22 O4 0.5(3) . . . . ?
C18 C17 C22 O4 177.4(2) . . . . ?
C16 C17 C22 C21 -178.8(2) . . . . ?
C18 C17 C22 C21 -1.9(3) . . . . ?
C20 C21 C23 C24 -0.1(4) . . . . ?
C22 C21 C23 C24 179.4(3) . . . . ?
C21 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C21 C20 C26 C25 -0.5(4) . . . . ?
C19 C20 C26 C25 -179.9(2) . . . . ?
C24 C25 C26 C20 0.1(4) . . . . ?
C28 C30 C31 C32 108.6(3) . . . . ?
C27 C30 C31 C32 -11.4(4) . . . . ?
C29 C30 C31 C32 -133.7(3) . . . . ?
C28 C30 C31 C36 -66.4(3) . . . . ?
C27 C30 C31 C36 173.6(3) . . . . ?
C29 C30 C31 C36 51.3(4) . . . . ?
C36 C31 C32 C33 5.2(3) . . . . ?
C30 C31 C32 C33 -170.0(2) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C31 C32 C33 S1 174.06(17) . . . . ?
C7 S1 C33 C34 -123.20(17) . . . . ?
C7 S1 C33 C32 61.85(18) . . . . ?
C37 O5 C34 C33 -96.2(2) . . . . ?
C37 O5 C34 C35 81.3(2) . . . . ?
C32 C33 C34 O5 172.98(17) . . . . ?
S1 C33 C34 O5 -2.0(3) . . . . ?
C32 C33 C34 C35 -4.6(3) . . . . ?
S1 C33 C34 C35 -179.55(15) . . . . ?
O5 C34 C35 C36 -171.78(18) . . . . ?
C33 C34 C35 C36 5.8(3) . . . . ?
O5 C34 C35 S2 5.2(3) . . . . ?
C33 C34 C35 S2 -177.20(15) . . . . ?
C61 S2 C35 C36 -116.39(17) . . . . ?
C61 S2 C35 C34 66.57(18) . . . . ?
C34 C35 C36 C31 -1.5(3) . . . . ?
S2 C35 C36 C31 -178.54(17) . . . . ?
C32 C31 C36 C35 -3.9(3) . . . . ?
C30 C31 C36 C35 171.4(2) . . . . ?
C34 O5 C37 C38 -162.54(19) . . . . ?
C39 N2 C38 O6 2.7(4) . . . . ?
C39 N2 C38 C37 -173.7(2) . . . . ?
O5 C37 C38 O6 147.4(2) . . . . ?
O5 C37 C38 N2 -35.9(3) . . . . ?
C38 N2 C39 C40 -18.6(3) . . . . ?
C38 N2 C39 C44 161.2(2) . . . . ?
N2 C39 C40 C41 179.1(2) . . . . ?
C44 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C43 0.7(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C41 C42 C43 C48 -177.4(2) . . . . ?
C42 C43 C44 C39 -1.2(3) . . . . ?
C48 C43 C44 C39 176.3(2) . . . . ?
C42 C43 C44 C45 179.2(2) . . . . ?
C48 C43 C44 C45 -3.3(3) . . . . ?
N2 C39 C44 C43 -178.32(19) . . . . ?
C40 C39 C44 C43 1.4(3) . . . . ?
N2 C39 C44 C45 1.2(3) . . . . ?
C40 C39 C44 C45 -179.00(19) . . . . ?
C43 C44 C45 O7 -174.8(2) . . . . ?
C39 C44 C45 O7 5.6(3) . . . . ?
C43 C44 C45 C46 4.5(3) . . . . ?
C39 C44 C45 C46 -175.07(19) . . . . ?
O7 C45 C46 C52 -5.2(3) . . . . ?
C44 C45 C46 C52 175.48(19) . . . . ?
O7 C45 C46 C47 173.8(2) . . . . ?
C44 C45 C46 C47 -5.6(3) . . . . ?
C52 C46 C47 C49 2.9(3) . . . . ?
C45 C46 C47 C49 -176.0(2) . . . . ?
C52 C46 C47 C48 -175.8(2) . . . . ?
C45 C46 C47 C48 5.3(3) . . . . ?
C49 C47 C48 O8 -4.3(4) . . . . ?
C46 C47 C48 O8 174.4(2) . . . . ?
C49 C47 C48 C43 177.5(2) . . . . ?
C46 C47 C48 C43 -3.8(3) . . . . ?
C42 C43 C48 O8 2.2(4) . . . . ?
C44 C43 C48 O8 -175.4(2) . . . . ?
C42 C43 C48 C47 -179.5(2) . . . . ?
C44 C43 C48 C47 2.9(3) . . . . ?
C46 C47 C49 C50 -2.0(3) . . . . ?
C48 C47 C49 C50 176.7(2) . . . . ?
C47 C49 C50 C51 -0.5(4) . . . . ?
C49 C50 C51 C52 2.1(4) . . . . ?
C50 C51 C52 C46 -1.2(3) . . . . ?
C47 C46 C52 C51 -1.3(3) . . . . ?
C45 C46 C52 C51 177.6(2) . . . . ?
C53 C56 C57 C58 -133.6(2) . . . . ?
C54 C56 C57 C58 107.0(2) . . . . ?
C55 C56 C57 C58 -12.3(3) . . . . ?
C53 C56 C57 C62 49.3(3) . . . . ?
C54 C56 C57 C62 -70.1(2) . . . . ?
C55 C56 C57 C62 170.57(19) . . . . ?
C62 C57 C58 C59 5.2(3) . . . . ?
C56 C57 C58 C59 -172.04(18) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C57 C58 C59 S3 172.28(15) . . . . ?
C85 S3 C59 C58 123.15(16) . . . . ?
C85 S3 C59 C60 -64.29(17) . . . . ?
C63 O9 C60 C59 -90.5(2) . . . . ?
C63 O9 C60 C61 87.3(2) . . . . ?
C58 C59 C60 O9 172.62(17) . . . . ?
S3 C59 C60 O9 0.1(3) . . . . ?
C58 C59 C60 C61 -5.3(3) . . . . ?
S3 C59 C60 C61 -177.78(15) . . . . ?
O9 C60 C61 C62 -172.13(18) . . . . ?
C59 C60 C61 C62 5.7(3) . . . . ?
O9 C60 C61 S2 3.7(3) . . . . ?
C59 C60 C61 S2 -178.44(15) . . . . ?
C35 S2 C61 C62 -123.62(18) . . . . ?
C35 S2 C61 C60 60.52(19) . . . . ?
C60 C61 C62 C57 -0.8(3) . . . . ?
S2 C61 C62 C57 -176.67(16) . . . . ?
C58 C57 C62 C61 -4.6(3) . . . . ?
C56 C57 C62 C61 172.67(19) . . . . ?
C60 O9 C63 C64 -178.28(18) . . . . ?
C65 N3 C64 O10 7.2(4) . . . . ?
C65 N3 C64 C63 -173.7(2) . . . . ?
O9 C63 C64 O10 -30.2(4) . . . . ?
O9 C63 C64 N3 150.7(2) . . . . ?
C64 N3 C65 C66 -14.4(4) . . . . ?
C64 N3 C65 C70 164.8(2) . . . . ?
N3 C65 C66 C67 179.2(2) . . . . ?
C70 C65 C66 C67 0.0(3) . . . . ?
C65 C66 C67 C68 -0.6(4) . . . . ?
C66 C67 C68 C69 0.3(4) . . . . ?
C67 C68 C69 C70 0.7(3) . . . . ?
C67 C68 C69 C74 -178.8(2) . . . . ?
C68 C69 C70 C65 -1.3(3) . . . . ?
C74 C69 C70 C65 178.20(19) . . . . ?
C68 C69 C70 C71 178.7(2) . . . . ?
C74 C69 C70 C71 -1.8(3) . . . . ?
C66 C65 C70 C69 0.9(3) . . . . ?
N3 C65 C70 C69 -178.33(19) . . . . ?
C66 C65 C70 C71 -179.1(2) . . . . ?
N3 C65 C70 C71 1.6(3) . . . . ?
C69 C70 C71 O11 -176.6(2) . . . . ?
C65 C70 C71 O11 3.5(3) . . . . ?
C69 C70 C71 C72 3.8(3) . . . . ?
C65 C70 C71 C72 -176.15(19) . . . . ?
O11 C71 C72 C78 -2.6(3) . . . . ?
C70 C71 C72 C78 177.0(2) . . . . ?
O11 C71 C72 C73 177.6(2) . . . . ?
C70 C71 C72 C73 -2.8(3) . . . . ?
C78 C72 C73 C75 0.3(3) . . . . ?
C71 C72 C73 C75 -179.9(2) . . . . ?
C78 C72 C73 C74 179.8(2) . . . . ?
C71 C72 C73 C74 -0.4(3) . . . . ?
C75 C73 C74 O12 1.5(3) . . . . ?
C72 C73 C74 O12 -178.1(2) . . . . ?
C75 C73 C74 C69 -178.1(2) . . . . ?
C72 C73 C74 C69 2.4(3) . . . . ?
C68 C69 C74 O12 -1.4(3) . . . . ?
C70 C69 C74 O12 179.1(2) . . . . ?
C68 C69 C74 C73 178.1(2) . . . . ?
C70 C69 C74 C73 -1.4(3) . . . . ?
C72 C73 C75 C76 -0.3(4) . . . . ?
C74 C73 C75 C76 -179.8(2) . . . . ?
C73 C75 C76 C77 -0.3(4) . . . . ?
C75 C76 C77 C78 0.9(4) . . . . ?
C73 C72 C78 C77 0.3(4) . . . . ?
C71 C72 C78 C77 -179.5(2) . . . . ?
C76 C77 C78 C72 -0.9(4) . . . . ?
C80A C82 C83 C84 154.0(8) . . . . ?
C79 C82 C83 C84 -5.6(5) . . . . ?
C81 C82 C83 C84 -134.8(3) . . . . ?
C79A C82 C83 C84 12.0(9) . . . . ?
C80 C82 C83 C84 108.7(3) . . . . ?
C81A C82 C83 C84 -92.1(4) . . . . ?
C80A C82 C83 C88 -25.7(8) . . . . ?
C79 C82 C83 C88 174.7(4) . . . . ?
C81 C82 C83 C88 45.5(3) . . . . ?
C79A C82 C83 C88 -167.7(9) . . . . ?
C80 C82 C83 C88 -71.0(3) . . . . ?
C81A C82 C83 C88 88.2(4) . . . . ?
C88 C83 C84 C85 1.5(3) . . . . ?
C82 C83 C84 C85 -178.24(19) . . . . ?
C83 C84 C85 C86 -0.8(3) . . . . ?
C83 C84 C85 S3 174.67(15) . . . . ?
C59 S3 C85 C86 -69.09(17) . . . . ?
C59 S3 C85 C84 115.41(16) . . . . ?
C89 O13 C86 C87 81.6(2) . . . . ?
C89 O13 C86 C85 -100.5(2) . . . . ?
C84 C85 C86 O13 -178.87(17) . . . . ?
S3 C85 C86 O13 5.7(2) . . . . ?
C84 C85 C86 C87 -0.9(3) . . . . ?
S3 C85 C86 C87 -176.39(14) . . . . ?
O13 C86 C87 C88 179.80(16) . . . . ?
C85 C86 C87 C88 1.9(3) . . . . ?
O13 C86 C87 S4 0.1(2) . . . . ?
C85 C86 C87 S4 -177.83(14) . . . . ?
C9 S4 C87 C88 -64.55(17) . . . . ?
C9 S4 C87 C86 115.18(16) . . . . ?
C86 C87 C88 C83 -1.2(3) . . . . ?
S4 C87 C88 C83 178.50(15) . . . . ?
C84 C83 C88 C87 -0.5(3) . . . . ?
C82 C83 C88 C87 179.24(19) . . . . ?
C86 O13 C89 C90 174.57(17) . . . . ?
C91 N4 C90 O14 -3.9(4) . . . . ?
C91 N4 C90 C89 176.33(19) . . . . ?
O13 C89 C90 O14 -33.5(3) . . . . ?
O13 C89 C90 N4 146.35(19) . . . . ?
C90 N4 C91 C92 -6.1(3) . . . . ?
C90 N4 C91 C96 174.5(2) . . . . ?
N4 C91 C92 C93 178.78(19) . . . . ?
C96 C91 C92 C93 -1.9(3) . . . . ?
C91 C92 C93 C94 0.9(3) . . . . ?
C92 C93 C94 C95 1.1(3) . . . . ?
C93 C94 C95 C96 -2.1(3) . . . . ?
C93 C94 C95 C100 176.67(19) . . . . ?
C94 C95 C96 C91 1.1(3) . . . . ?
C100 C95 C96 C91 -177.63(19) . . . . ?
C94 C95 C96 C97 -178.69(19) . . . . ?
C100 C95 C96 C97 2.6(3) . . . . ?
N4 C91 C96 C95 -179.75(18) . . . . ?
C92 C91 C96 C95 0.9(3) . . . . ?
N4 C91 C96 C97 0.0(3) . . . . ?
C92 C91 C96 C97 -179.33(19) . . . . ?
C95 C96 C97 O15 178.0(2) . . . . ?
C91 C96 C97 O15 -1.8(3) . . . . ?
C95 C96 C97 C98 -2.6(3) . . . . ?
C91 C96 C97 C98 177.61(19) . . . . ?
O15 C97 C98 C99 179.1(2) . . . . ?
C96 C97 C98 C99 -0.3(3) . . . . ?
O15 C97 C98 C104 0.3(3) . . . . ?
C96 C97 C98 C104 -179.1(2) . . . . ?
C104 C98 C99 C101 2.4(3) . . . . ?
C97 C98 C99 C101 -176.4(2) . . . . ?
C104 C98 C99 C100 -178.0(2) . . . . ?
C97 C98 C99 C100 3.2(3) . . . . ?
C101 C99 C100 O16 -3.0(3) . . . . ?
C98 C99 C100 O16 177.4(2) . . . . ?
C101 C99 C100 C95 176.4(2) . . . . ?
C98 C99 C100 C95 -3.2(3) . . . . ?
C94 C95 C100 O16 0.9(3) . . . . ?
C96 C95 C100 O16 179.7(2) . . . . ?
C94 C95 C100 C99 -178.52(19) . . . . ?
C96 C95 C100 C99 0.3(3) . . . . ?
C98 C99 C101 C102 -1.1(3) . . . . ?
C100 C99 C101 C102 179.3(2) . . . . ?
C99 C101 C102 C103 -1.0(4) . . . . ?
C101 C102 C103 C104 1.9(4) . . . . ?
C102 C103 C104 C98 -0.6(4) . . . . ?
C99 C98 C104 C103 -1.5(4) . . . . ?
C97 C98 C104 C103 177.3(2) . . . . ?
