#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:24:33 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248942.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_7248942
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            'C104.74 H84.74 Cl2.22 N4 O16 S4'
_chemical_formula_weight         1862.32
_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                93.2810(10)
_cell_angle_beta                 91.7350(10)
_cell_angle_gamma                96.1040(10)
_cell_formula_units_Z            2
_cell_length_a                   14.8576(2)
_cell_length_b                   16.0928(2)
_cell_length_c                   19.4965(3)
_cell_measurement_reflns_used    10436
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4740
_cell_measurement_theta_min      3.0070
_cell_volume                     4624.49(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.939
_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  0.0533
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            137252
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.045
_diffrn_reflns_theta_min         2.271
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  3.750
_exptl_absorpt_correction_T_min  0.333
_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    1.337
_exptl_crystal_description       needle
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         18375
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0749P)²+3.3812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16432
_reflns_number_total             18375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00387j2.cif
_cod_data_source_block           2corr
_cod_depositor_comments
'Adding full bibliography for 7248939--7248942.cif.'
_cod_database_code               7248942
_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   0.561
_shelx_estimated_absorpt_t_max   0.920
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 0.16620(15) 0.13993(13) -0.24217(9) 0.1070(7) Uani 0.6 1 d . . P A 1
S1 S 0.91436(3) 0.16035(3) 0.40661(3) 0.03712(13) Uani 1 1 d . . . . .
O1 O 0.71189(9) 0.18867(8) 0.40729(7) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.61347(12) 0.19444(12) 0.24252(9) 0.0322(4) Uani 1 1 d . . . . .
H1 H 0.6181(19) 0.2461(18) 0.2437(14) 0.046(8) Uiso 1 1 d . . . . .
C1 C 0.7850(2) -0.12796(19) 0.56522(16) 0.0693(9) Uani 1 1 d . . . . .
H1A H 0.728475 -0.107946 0.580526 0.104 Uiso 1 1 calc R U . . .
H1B H 0.836379 -0.087948 0.582006 0.104 Uiso 1 1 calc R U . . .
H1C H 0.791254 -0.182634 0.583470 0.104 Uiso 1 1 calc R U . . .
Cl2 Cl 0.16009(12) 0.27480(13) -0.13958(10) 0.0965(5) Uani 0.6 1 d . . P A 1
S2 S 0.88307(3) 0.49006(3) 0.48666(3) 0.03379(12) Uani 1 1 d . . . . .
O2 O 0.67668(11) 0.08164(9) 0.28168(8) 0.0381(3) Uani 1 1 d . . . . .
N2 N 0.93180(12) 0.38364(12) 0.25476(9) 0.0360(4) Uani 1 1 d . . . . .
H2 H 0.9012(18) 0.3386(17) 0.2620(13) 0.038(7) Uiso 1 1 d . . . . .
C2 C 0.70847(17) -0.20458(15) 0.46080(15) 0.0489(6) Uani 1 1 d . . . . .
H2A H 0.650275 -0.190140 0.477613 0.073 Uiso 1 1 calc R U . . .
H2B H 0.721361 -0.258177 0.478209 0.073 Uiso 1 1 calc R U . . .
H2C H 0.705681 -0.209225 0.410422 0.073 Uiso 1 1 calc R U . . .
Cl3 Cl 0.31058(9) 0.17467(13) -0.13779(7) 0.0782(4) Uani 0.6 1 d . . P A 1
S3 S 0.51458(3) 0.40483(3) 0.49591(2) 0.02664(11) Uani 1 1 d . . . . .
O3 O 0.63204(12) 0.32834(10) 0.16902(8) 0.0438(4) Uani 1 1 d . . . . .
N3 N 0.74869(12) 0.56857(11) 0.70512(9) 0.0311(4) Uani 1 1 d . . . . .
H3 H 0.7639(16) 0.6094(16) 0.6818(12) 0.032(6) Uiso 1 1 d . . . . .
H4 H 0.3536(17) 0.1664(16) 0.2735(12) 0.034(6) Uiso 1 1 d . . . . .
C3 C 0.8740(2) -0.1624(2) 0.4623(2) 0.0819(12) Uani 1 1 d . . . . .
H3A H 0.883987 -0.216157 0.480860 0.123 Uiso 1 1 calc R U . . .
H3B H 0.922946 -0.119732 0.478988 0.123 Uiso 1 1 calc R U . . .
H3C H 0.873147 -0.168039 0.411988 0.123 Uiso 1 1 calc R U . . .
Cl4 Cl 0.2626(4) 0.0645(4) -0.2100(4) 0.0814(19) Uani 0.14 1 d D . P B 2
S4 S 0.54786(3) 0.07414(3) 0.42435(2) 0.02706(11) Uani 1 1 d . . . . .
O4 O 0.46988(15) 0.15425(14) -0.05195(9) 0.0632(5) Uani 1 1 d . . . . .
N4 N 0.37217(11) 0.21143(11) 0.25775(9) 0.0302(4) Uani 1 1 d . . . . .
C4 C 0.78336(15) -0.13642(15) 0.48594(13) 0.0420(5) Uani 1 1 d . . . . .
Cl5 Cl 0.1273(7) 0.1803(10) -0.1993(6) 0.165(6) Uani 0.14 1 d D . P B 2
O5 O 0.90198(9) 0.34339(9) 0.38675(7) 0.0343(3) Uani 1 1 d . . . . .
C5 C 0.76604(13) -0.05128(13) 0.46000(11) 0.0323(4) Uani 1 1 d . . . . .
Cl6 Cl 0.3012(6) 0.2373(4) -0.1468(4) 0.096(2) Uani 0.14 1 d D . P B 2
O6 O 1.05157(10) 0.47630(10) 0.29675(8) 0.0433(4) Uani 1 1 d . . . . .
C6 C 0.83631(13) 0.00864(14) 0.44466(11) 0.0336(4) Uani 1 1 d . . . . .
H6 H 0.896812 -0.005362 0.446968 0.040 Uiso 1 1 calc R U . . .
O7 O 0.83245(10) 0.24393(10) 0.21236(8) 0.0399(3) Uani 1 1 d . . . . .
C7 C 0.82070(13) 0.08826(13) 0.42607(10) 0.0313(4) Uani 1 1 d . . . . .
O8 O 0.81719(16) 0.34056(12) -0.04626(9) 0.0610(5) Uani 1 1 d . . . . .
C8 C 0.73247(13) 0.10985(12) 0.42101(10) 0.0279(4) Uani 1 1 d . . . . .
O9 O 0.70594(9) 0.43647(8) 0.55297(7) 0.0298(3) Uani 1 1 d . . . . .
C9 C 0.66121(12) 0.05056(12) 0.43646(10) 0.0268(4) Uani 1 1 d . . . . .
O10 O 0.69004(15) 0.43121(11) 0.69157(9) 0.0584(5) Uani 1 1 d . . . . .
C10 C 0.67812(13) -0.02775(12) 0.45587(10) 0.0298(4) Uani 1 1 d . . . . .
H10 H 0.628708 -0.066657 0.466712 0.036 Uiso 1 1 calc R U . . .
O11 O 0.82685(11) 0.71985(9) 0.69284(8) 0.0386(3) Uani 1 1 d . . . . .
C11 C 0.72265(15) 0.21567(13) 0.33899(11) 0.0345(4) Uani 1 1 d . . . . .
H11A H 0.787581 0.219601 0.328149 0.041 Uiso 1 1 calc R U . . .
H11B H 0.702514 0.272155 0.336544 0.041 Uiso 1 1 calc R U . . .
O12 O 0.95902(12) 0.73795(11) 0.95416(8) 0.0472(4) Uani 1 1 d . . . . .
C12 C 0.66853(14) 0.15590(13) 0.28587(10) 0.0325(4) Uani 1 1 d . . . . .
O13 O 0.52594(9) 0.25616(8) 0.39997(7) 0.0274(3) Uani 1 1 d . . . . .
C13 C 0.56560(13) 0.15499(13) 0.18458(11) 0.0320(4) Uani 1 1 d . . . . .
O14 O 0.47050(14) 0.32874(11) 0.28479(9) 0.0568(5) Uani 1 1 d . . . C 1
C14 C 0.52790(14) 0.07181(14) 0.18643(12) 0.0365(5) Uani 1 1 d . U . . .
H14 H 0.533581 0.042955 0.227243 0.044 Uiso 1 1 calc R U . . .
O15 O 0.27916(11) 0.06339(10) 0.24354(8) 0.0389(3) Uani 1 1 d . . . . .
C15 C 0.48236(15) 0.03146(15) 0.12897(13) 0.0424(5) Uani 1 1 d . U . . .
H15 H 0.456945 -0.025085 0.130583 0.051 Uiso 1 1 calc R U . . .
O16 O 0.17179(13) 0.11712(11) -0.01456(9) 0.0522(4) Uani 1 1 d . . . . .
C16 C 0.47342(15) 0.07270(15) 0.06899(13) 0.0430(5) Uani 1 1 d . U . . .
H16 H 0.442923 0.043993 0.029595 0.052 Uiso 1 1 calc R U . . .
C17 C 0.50870(14) 0.15538(15) 0.06632(11) 0.0380(5) Uani 1 1 d . . . . .
C18 C 0.55459(14) 0.19874(13) 0.12449(11) 0.0333(4) Uani 1 1 d . . . . .
C19 C 0.59188(15) 0.28716(14) 0.12032(11) 0.0366(5) Uani 1 1 d . . . . .
C20 C 0.58041(15) 0.32819(15) 0.05407(12) 0.0404(5) Uani 1 1 d . . . . .
C21 C 0.53774(16) 0.28428(17) -0.00379(12) 0.0447(5) Uani 1 1 d . . . . .
C22 C 0.50206(16) 0.19510(17) -0.00076(12) 0.0463(6) Uani 1 1 d . . . . .
C23 C 0.52999(19) 0.3250(2) -0.06473(14) 0.0579(7) Uani 1 1 d . . . . .
H23 H 0.501424 0.295463 -0.104496 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5637(2) 0.4081(2) -0.06738(16) 0.0664(8) Uani 1 1 d . . . . .
H24 H 0.558000 0.435559 -0.108886 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6056(2) 0.4512(2) -0.00989(16) 0.0632(8) Uani 1 1 d . . . . .
H25 H 0.628611 0.508303 -0.012054 0.076 Uiso 1 1 calc R U . . .
C26 C 0.61442(17) 0.41193(17) 0.05095(14) 0.0482(6) Uani 1 1 d . . . . .
H26 H 0.643488 0.441923 0.090338 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9286(2) 0.17439(17) 0.67938(14) 0.0543(6) Uani 1 1 d . . . . .
H27A H 0.976937 0.152703 0.652853 0.081 Uiso 1 1 calc R U . . .
H27B H 0.870047 0.144596 0.663482 0.081 Uiso 1 1 calc R U . . .
H27C H 0.939092 0.165953 0.728232 0.081 Uiso 1 1 calc R U . . .
C28 C 1.02149(18) 0.31326(17) 0.69275(13) 0.0510(6) Uani 1 1 d . . . . .
H28A H 1.021706 0.373482 0.687524 0.077 Uiso 1 1 calc R U . . .
H28B H 1.068298 0.291616 0.664523 0.077 Uiso 1 1 calc R U . . .
H28C H 1.033893 0.303445 0.741103 0.077 Uiso 1 1 calc R U . . .
C29 C 0.8559(2) 0.3032(2) 0.71367(14) 0.0597(7) Uani 1 1 d . . . . .
H29A H 0.795807 0.276964 0.697773 0.090 Uiso 1 1 calc R U . . .
H29B H 0.858892 0.363894 0.709842 0.090 Uiso 1 1 calc R U . . .
H29C H 0.866924 0.291300 0.761753 0.090 Uiso 1 1 calc R U . . .
C30 C 0.92810(16) 0.26803(16) 0.66931(12) 0.0434(5) Uani 1 1 d . . . . .
C31 C 0.91122(13) 0.28470(14) 0.59370(11) 0.0351(4) Uani 1 1 d . . . . .
C32 C 0.91108(13) 0.22272(14) 0.54105(11) 0.0355(5) Uani 1 1 d . . . . .
H32 H 0.914250 0.166446 0.552366 0.043 Uiso 1 1 calc R U . . .
C33 C 0.90639(13) 0.24094(14) 0.47197(11) 0.0336(4) Uani 1 1 d . . . . .
C34 C 0.90007(13) 0.32276(13) 0.45484(11) 0.0324(4) Uani 1 1 d . . . . .
C35 C 0.89395(13) 0.38521(13) 0.50727(11) 0.0323(4) Uani 1 1 d . . . . .
C36 C 0.90033(13) 0.36578(14) 0.57538(11) 0.0338(4) Uani 1 1 d . . . . .
H36 H 0.897216 0.408659 0.610537 0.041 Uiso 1 1 calc R U . . .
C37 C 0.99262(14) 0.37480(16) 0.37061(11) 0.0394(5) Uani 1 1 d . . . . .
H37A H 1.030476 0.327795 0.367152 0.047 Uiso 1 1 calc R U . . .
H37B H 1.018855 0.414840 0.408230 0.047 Uiso 1 1 calc R U . . .
C38 C 0.99428(14) 0.41768(14) 0.30426(11) 0.0361(5) Uani 1 1 d . . . . .
C39 C 0.92267(14) 0.40739(14) 0.18716(11) 0.0354(4) Uani 1 1 d . . . . .
C40 C 0.95988(16) 0.48655(15) 0.16838(12) 0.0406(5) Uani 1 1 d . . . . .
H40 H 0.991518 0.524771 0.202001 0.049 Uiso 1 1 calc R U . . .
C41 C 0.95083(17) 0.50906(16) 0.10173(13) 0.0448(5) Uani 1 1 d . . . . .
H41 H 0.975803 0.562931 0.089860 0.054 Uiso 1 1 calc R U . . .
C42 C 0.90567(17) 0.45403(16) 0.05166(12) 0.0439(5) Uani 1 1 d . . . . .
H42 H 0.900701 0.469881 0.005618 0.053 Uiso 1 1 calc R U . . .
C43 C 0.86782(15) 0.37595(14) 0.06886(11) 0.0378(5) Uani 1 1 d . . . . .
C44 C 0.87473(14) 0.35115(13) 0.13675(11) 0.0338(4) Uani 1 1 d . . . . .
C45 C 0.83319(14) 0.26708(14) 0.15348(11) 0.0344(4) Uani 1 1 d . . . . .
C46 C 0.78979(14) 0.20922(14) 0.09672(11) 0.0353(5) Uani 1 1 d . . . . .
C47 C 0.78152(15) 0.23468(15) 0.02974(12) 0.0383(5) Uani 1 1 d . . . . .
C48 C 0.82123(17) 0.31896(16) 0.01249(12) 0.0426(5) Uani 1 1 d . . . . .
C49 C 0.73634(15) 0.18027(16) -0.02142(12) 0.0429(5) Uani 1 1 d . . . . .
H49 H 0.729101 0.198091 -0.066683 0.051 Uiso 1 1 calc R U . . .
C50 C 0.70230(15) 0.10088(16) -0.00633(13) 0.0454(6) Uani 1 1 d . . . . .
H50 H 0.671476 0.064096 -0.041315 0.054 Uiso 1 1 calc R U . . .
C51 C 0.71261(15) 0.07385(15) 0.05981(13) 0.0421(5) Uani 1 1 d . . . . .
H51 H 0.690274 0.018381 0.069474 0.051 Uiso 1 1 calc R U . . .
C52 C 0.75542(14) 0.12788(14) 0.11143(12) 0.0381(5) Uani 1 1 d . . . . .
H52 H 0.761485 0.109882 0.156740 0.046 Uiso 1 1 calc R U . . .
C53 C 0.73649(16) 0.52021(15) 0.23040(11) 0.0404(5) Uani 1 1 d . . . . .
H53A H 0.727772 0.547191 0.187242 0.061 Uiso 1 1 calc R U . . .
H53B H 0.730773 0.459322 0.221282 0.061 Uiso 1 1 calc R U . . .
H53C H 0.796915 0.539331 0.250498 0.061 Uiso 1 1 calc R U . . .
C54 C 0.67718(17) 0.63893(14) 0.29735(12) 0.0416(5) Uani 1 1 d . . . . .
H54A H 0.737933 0.655430 0.317879 0.062 Uiso 1 1 calc R U . . .
H54B H 0.631715 0.654265 0.329777 0.062 Uiso 1 1 calc R U . . .
H54C H 0.669983 0.667756 0.254913 0.062 Uiso 1 1 calc R U . . .
C55 C 0.57041(15) 0.51947(14) 0.24616(11) 0.0380(5) Uani 1 1 d . . . . .
H55A H 0.524178 0.539734 0.275724 0.057 Uiso 1 1 calc R U . . .
H55B H 0.559310 0.458436 0.238859 0.057 Uiso 1 1 calc R U . . .
H55C H 0.567687 0.544981 0.201799 0.057 Uiso 1 1 calc R U . . .
C56 C 0.66445(14) 0.54337(13) 0.28079(11) 0.0328(4) Uani 1 1 d . . . . .
C57 C 0.67512(13) 0.50149(12) 0.34883(10) 0.0295(4) Uani 1 1 d . . . . .
C58 C 0.60192(13) 0.46423(12) 0.38329(10) 0.0279(4) Uani 1 1 d . . . . .
H58 H 0.543805 0.455892 0.360735 0.033 Uiso 1 1 calc R U . . .
C59 C 0.61202(13) 0.43891(11) 0.45008(10) 0.0274(4) Uani 1 1 d . . . . .
C60 C 0.69700(13) 0.45035(12) 0.48381(10) 0.0280(4) Uani 1 1 d . . . . .
C61 C 0.77250(13) 0.47880(12) 0.44730(10) 0.0308(4) Uani 1 1 d . . . . .
C62 C 0.76112(13) 0.50460(12) 0.38108(10) 0.0315(4) Uani 1 1 d . . . . .
H62 H 0.812889 0.524833 0.357084 0.038 Uiso 1 1 calc R U . . .
C63 C 0.69867(16) 0.51296(13) 0.59263(11) 0.0360(5) Uani 1 1 d . . . . .
H63A H 0.638396 0.532059 0.583993 0.043 Uiso 1 1 calc R U . . .
H63B H 0.745478 0.557013 0.579362 0.043 Uiso 1 1 calc R U . . .
C64 C 0.71154(14) 0.49749(13) 0.66806(11) 0.0348(4) Uani 1 1 d . . . . .
C65 C 0.78015(14) 0.57668(13) 0.77362(10) 0.0317(4) Uani 1 1 d . . . . .
C66 C 0.76072(15) 0.51324(14) 0.81867(11) 0.0367(5) Uani 1 1 d . . . . .
H66 H 0.723833 0.463500 0.803053 0.044 Uiso 1 1 calc R U . . .
C67 C 0.79475(16) 0.52227(14) 0.88574(12) 0.0403(5) Uani 1 1 d . . . . .
H67 H 0.781057 0.478529 0.915726 0.048 Uiso 1 1 calc R U . . .
C68 C 0.84868(16) 0.59439(14) 0.90990(11) 0.0389(5) Uani 1 1 d . . . . .
H68 H 0.871291 0.600003 0.956223 0.047 Uiso 1 1 calc R U . . .
C69 C 0.86937(14) 0.65797(13) 0.86640(11) 0.0336(4) Uani 1 1 d . . . . .
C70 C 0.83497(13) 0.65135(13) 0.79749(10) 0.0307(4) Uani 1 1 d . . . . .
C71 C 0.85710(13) 0.72082(13) 0.75235(11) 0.0324(4) Uani 1 1 d . . . . .
C72 C 0.91935(13) 0.79447(13) 0.77990(11) 0.0335(4) Uani 1 1 d . . . . .
C73 C 0.95437(14) 0.80018(14) 0.84767(11) 0.0357(5) Uani 1 1 d . . . . .
C74 C 0.93009(14) 0.73298(14) 0.89439(11) 0.0366(5) Uani 1 1 d . . . . .
C75 C 1.01315(15) 0.87035(15) 0.87096(13) 0.0420(5) Uani 1 1 d . . . . .
H75 H 1.036855 0.874791 0.916982 0.050 Uiso 1 1 calc R U . . .
C76 C 1.03696(16) 0.93303(15) 0.82780(14) 0.0472(6) Uani 1 1 d . . . . .
H76 H 1.077445 0.980217 0.844032 0.057 Uiso 1 1 calc R U . . .
C77 C 1.00225(16) 0.92775(15) 0.76079(14) 0.0464(6) Uani 1 1 d . . . . .
H77 H 1.018786 0.971402 0.731299 0.056 Uiso 1 1 calc R U . . .
C78 C 0.94318(15) 0.85864(14) 0.73654(13) 0.0414(5) Uani 1 1 d . . . . .
H78 H 0.919180 0.855182 0.690622 0.050 Uiso 1 1 calc R U . . .
C79 C 0.57165(17) 0.26011(14) 0.73453(11) 0.0410(5) Uani 1 1 d . . . . .
H79A H 0.520790 0.293971 0.731365 0.062 Uiso 1 1 calc R U . . .
H79B H 0.627491 0.293426 0.722676 0.062 Uiso 1 1 calc R U . . .
H79C H 0.578041 0.242422 0.781536 0.062 Uiso 1 1 calc R U . . .
C80 C 0.46173(16) 0.13652(15) 0.69964(12) 0.0422(5) Uani 1 1 d . . . . .
H80A H 0.451969 0.083956 0.671150 0.063 Uiso 1 1 calc R U . . .
H80B H 0.413710 0.171608 0.689076 0.063 Uiso 1 1 calc R U . . .
H80C H 0.460599 0.124374 0.748308 0.063 Uiso 1 1 calc R U . . .
C81 C 0.62759(18) 0.12487(17) 0.69766(13) 0.0477(6) Uani 1 1 d . . . . .
H81A H 0.686398 0.152118 0.685023 0.072 Uiso 1 1 calc R U . . .
H81B H 0.613332 0.072179 0.669827 0.072 Uiso 1 1 calc R U . . .
H81C H 0.630010 0.113325 0.746451 0.072 Uiso 1 1 calc R U . . .
C82 C 0.55391(14) 0.18287(13) 0.68459(11) 0.0327(4) Uani 1 1 d . . . . .
C83 C 0.55212(12) 0.20557(12) 0.60906(10) 0.0280(4) Uani 1 1 d . . . . .
C84 C 0.54463(12) 0.28681(12) 0.58866(10) 0.0277(4) Uani 1 1 d . . . . .
H84 H 0.545780 0.331652 0.622667 0.033 Uiso 1 1 calc R U . . .
C85 C 0.53552(12) 0.30308(11) 0.51934(10) 0.0262(4) Uani 1 1 d . . . . .
C86 C 0.53476(12) 0.23864(12) 0.46840(10) 0.0260(4) Uani 1 1 d . . . . .
C87 C 0.54572(12) 0.15797(12) 0.48767(10) 0.0267(4) Uani 1 1 d . . . . .
C88 C 0.55353(12) 0.14264(12) 0.55706(10) 0.0277(4) Uani 1 1 d . . . . .
H88 H 0.560067 0.087280 0.569400 0.033 Uiso 1 1 calc R U . . .
C89 C 0.43608(14) 0.23344(13) 0.37279(11) 0.0332(4) Uani 1 1 d . . . . .
H89A H 0.392289 0.259197 0.402348 0.040 Uiso 1 1 calc R U . . .
H89B H 0.421503 0.171871 0.371286 0.040 Uiso 1 1 calc R U . . .
C90 C 0.42982(14) 0.26413(13) 0.30077(11) 0.0350(4) Uani 1 1 d . . . . .
C91 C 0.34499(13) 0.22245(13) 0.19011(11) 0.0317(4) Uani 1 1 d . . . . .
C92 C 0.37265(14) 0.29600(13) 0.15751(11) 0.0332(4) Uani 1 1 d . . . . .
H92 H 0.410525 0.339899 0.181889 0.040 Uiso 1 1 calc R U . . .
C93 C 0.34518(15) 0.30500(14) 0.09017(12) 0.0376(5) Uani 1 1 d . . . . .
H93 H 0.365253 0.354753 0.068589 0.045 Uiso 1 1 calc R U . . .
C94 C 0.28884(15) 0.24258(14) 0.05374(11) 0.0370(5) Uani 1 1 d . . . . .
H94 H 0.270515 0.249465 0.007491 0.044 Uiso 1 1 calc R U . . .
C95 C 0.25935(14) 0.16997(14) 0.08518(11) 0.0347(4) Uani 1 1 d . . . . .
C96 C 0.28712(13) 0.15782(13) 0.15352(10) 0.0305(4) Uani 1 1 d . . . . .
C97 C 0.25606(14) 0.07825(13) 0.18490(11) 0.0328(4) Uani 1 1 d . . . . .
C98 C 0.19327(14) 0.01437(14) 0.14338(11) 0.0344(4) Uani 1 1 d . . . . .
C99 C 0.16222(14) 0.02902(14) 0.07729(11) 0.0356(5) Uani 1 1 d . . . . .
C100 C 0.19557(15) 0.10621(14) 0.04439(11) 0.0370(5) Uani 1 1 d . . . . .
C101 C 0.09970(15) -0.02999(15) 0.04147(12) 0.0406(5) Uani 1 1 d . . . . .
H101 H 0.077870 -0.019424 -0.003147 0.049 Uiso 1 1 calc R U . . .
C102 C 0.06951(16) -0.10344(16) 0.07046(12) 0.0445(5) Uani 1 1 d . . . . .
H102 H 0.026340 -0.143103 0.046200 0.053 Uiso 1 1 calc R U . . .
C103 C 0.10252(17) -0.11934(16) 0.13547(13) 0.0468(6) Uani 1 1 d . . . . .
H103 H 0.083027 -0.170664 0.154973 0.056 Uiso 1 1 calc R U . . .
C104 C 0.16390(16) -0.06048(15) 0.17206(12) 0.0417(5) Uani 1 1 d . . . . .
H104 H 0.185713 -0.071426 0.216591 0.050 Uiso 1 1 calc R U . . .
C105 C 0.1937(4) 0.1733(5) -0.1563(3) 0.0748(18) Uani 0.6 1 d . . P A 1
H4A H 0.159976 0.133834 -0.125935 0.090 Uiso 0.6 1 calc R U P A 1
C106 C 0.2259(12) 0.1467(11) -0.1657(15) 0.080(10) Uani 0.14 1 d D U P B 2
H106 H 0.209439 0.125634 -0.119946 0.096 Uiso 0.14 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 100.32(9) . . ?
C8 O1 C11 118.61(15) . . ?
C12 N1 C13 124.75(18) . . ?
C12 N1 H1 118.9(19) . . ?
C13 N1 H1 114.4(19) . . ?
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 101.03(9) . . ?
C38 N2 C39 127.19(19) . . ?
C38 N2 H2 118.2(17) . . ?
C39 N2 H2 113.7(17) . . ?
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 103.36(9) . . ?
C64 N3 C65 128.13(19) . . ?
C64 N3 H3 115.1(17) . . ?
C65 N3 H3 115.5(17) . . ?
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 100.40(9) . . ?
C90 N4 C91 128.21(19) . . ?
C90 N4 H4 115.2(17) . . ?
C91 N4 H4 116.5(17) . . ?
C2 C4 C3 108.6(2) . . ?
C2 C4 C5 111.36(18) . . ?
C3 C4 C5 111.4(2) . . ?
C2 C4 C1 108.9(2) . . ?
C3 C4 C1 109.2(3) . . ?
C5 C4 C1 107.4(2) . . ?
C34 O5 C37 109.73(15) . . ?
C6 C5 C10 116.82(19) . . ?
C6 C5 C4 122.33(18) . . ?
C10 C5 C4 120.66(19) . . ?
C7 C6 C5 122.17(18) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 120.06(18) . . ?
C6 C7 S1 119.10(15) . . ?
C8 C7 S1 120.81(16) . . ?
O1 C8 C7 123.49(17) . . ?
O1 C8 C9 117.80(17) . . ?
C7 C8 C9 118.47(18) . . ?
C60 O9 C63 109.13(15) . . ?
C10 C9 C8 120.65(17) . . ?
C10 C9 S4 120.06(14) . . ?
C8 C9 S4 119.11(15) . . ?
C9 C10 C5 121.80(18) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
O1 C11 C12 111.84(16) . . ?
O1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
O1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 N1 124.16(19) . . ?
O2 C12 C11 121.85(19) . . ?
N1 C12 C11 113.94(18) . . ?
C86 O13 C89 111.99(14) . . ?
C14 C13 N1 119.6(2) . . ?
C14 C13 C18 119.87(19) . . ?
N1 C13 C18 120.57(19) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 C22 118.0(2) . . ?
C18 C17 C22 121.5(2) . . ?
C17 C18 C13 118.6(2) . . ?
C17 C18 C19 119.4(2) . . ?
C13 C18 C19 121.96(19) . . ?
O3 C19 C18 122.6(2) . . ?
O3 C19 C20 118.6(2) . . ?
C18 C19 C20 118.8(2) . . ?
C26 C20 C21 120.1(2) . . ?
C26 C20 C19 118.4(2) . . ?
C21 C20 C19 121.5(2) . . ?
C20 C21 C23 119.3(3) . . ?
C20 C21 C22 120.2(2) . . ?
C23 C21 C22 120.5(2) . . ?
O4 C22 C21 121.1(2) . . ?
O4 C22 C17 120.5(3) . . ?
C21 C22 C17 118.4(2) . . ?
C24 C23 C21 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C21 C23 H23 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C20 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C20 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 C27 111.6(2) . . ?
C31 C30 C29 110.3(2) . . ?
C27 C30 C29 109.7(2) . . ?
C31 C30 C28 107.94(19) . . ?
C27 C30 C28 108.6(2) . . ?
C29 C30 C28 108.6(2) . . ?
C32 C31 C36 117.6(2) . . ?
C32 C31 C30 122.5(2) . . ?
C36 C31 C30 119.8(2) . . ?
C31 C32 C33 121.8(2) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 S1 120.45(16) . . ?
C32 C33 S1 119.87(17) . . ?
O5 C34 C33 120.59(18) . . ?
O5 C34 C35 119.99(19) . . ?
C33 C34 C35 119.41(19) . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 S2 119.86(16) . . ?
C34 C35 S2 120.34(16) . . ?
C35 C36 C31 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
O5 C37 C38 111.53(17) . . ?
O5 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O5 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
O6 C38 N2 124.9(2) . . ?
O6 C38 C37 119.66(19) . . ?
N2 C38 C37 115.37(19) . . ?
N2 C39 C40 121.0(2) . . ?
N2 C39 C44 119.7(2) . . ?
C40 C39 C44 119.3(2) . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.8(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.9(2) . . ?
C42 C43 C48 117.4(2) . . ?
C44 C43 C48 121.6(2) . . ?
C43 C44 C39 118.6(2) . . ?
C43 C44 C45 119.55(19) . . ?
C39 C44 C45 121.87(19) . . ?
O7 C45 C44 122.44(19) . . ?
O7 C45 C46 118.9(2) . . ?
C44 C45 C46 118.66(19) . . ?
C47 C46 C52 119.6(2) . . ?
C47 C46 C45 121.5(2) . . ?
C52 C46 C45 119.0(2) . . ?
C49 C47 C46 119.9(2) . . ?
C49 C47 C48 119.7(2) . . ?
C46 C47 C48 120.4(2) . . ?
O8 C48 C47 120.8(2) . . ?
O8 C48 C43 121.0(2) . . ?
C47 C48 C43 118.2(2) . . ?
C50 C49 C47 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C47 C49 H49 120.0 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C46 119.9(2) . . ?
C51 C52 H52 120.1 . . ?
C46 C52 H52 120.1 . . ?
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 C55 112.20(17) . . ?
C57 C56 C53 111.09(17) . . ?
C55 C56 C53 108.73(18) . . ?
C57 C56 C54 107.30(17) . . ?
C55 C56 C54 108.55(18) . . ?
C53 C56 C54 108.89(18) . . ?
C58 C57 C62 117.26(18) . . ?
C58 C57 C56 123.07(18) . . ?
C62 C57 C56 119.55(17) . . ?
C57 C58 C59 121.57(18) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C60 119.93(18) . . ?
C58 C59 S3 119.75(14) . . ?
C60 C59 S3 119.82(15) . . ?
O9 C60 C59 120.51(17) . . ?
O9 C60 C61 120.46(17) . . ?
C59 C60 C61 118.99(18) . . ?
C62 C61 C60 119.95(18) . . ?
C62 C61 S2 119.02(15) . . ?
C60 C61 S2 120.86(15) . . ?
C61 C62 C57 121.60(18) . . ?
C61 C62 H62 119.2 . . ?
C57 C62 H62 119.2 . . ?
O9 C63 C64 108.54(17) . . ?
O9 C63 H63A 110.0 . . ?
C64 C63 H63A 110.0 . . ?
O9 C63 H63B 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
O10 C64 N3 125.2(2) . . ?
O10 C64 C63 123.32(19) . . ?
N3 C64 C63 111.44(18) . . ?
N3 C65 C66 121.88(19) . . ?
N3 C65 C70 118.65(19) . . ?
C66 C65 C70 119.46(19) . . ?
C67 C66 C65 120.5(2) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 120.9(2) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.5 . . ?
C69 C68 C67 119.8(2) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 120.90(19) . . ?
C68 C69 C74 117.61(19) . . ?
C70 C69 C74 121.5(2) . . ?
C69 C70 C65 118.38(19) . . ?
C69 C70 C71 119.77(18) . . ?
C65 C70 C71 121.85(18) . . ?
O11 C71 C70 122.71(18) . . ?
O11 C71 C72 118.8(2) . . ?
C70 C71 C72 118.53(18) . . ?
C78 C72 C73 119.9(2) . . ?
C78 C72 C71 118.6(2) . . ?
C73 C72 C71 121.5(2) . . ?
C75 C73 C72 119.3(2) . . ?
C75 C73 C74 119.9(2) . . ?
C72 C73 C74 120.76(19) . . ?
O12 C74 C73 121.4(2) . . ?
O12 C74 C69 120.7(2) . . ?
C73 C74 C69 117.89(18) . . ?
C76 C75 C73 120.5(2) . . ?
C76 C75 H75 119.7 . . ?
C73 C75 H75 119.7 . . ?
C75 C76 C77 120.4(2) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C76 C77 C78 120.2(2) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C77 C78 C72 119.8(2) . . ?
C77 C78 H78 120.1 . . ?
C72 C78 H78 120.1 . . ?
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 C80 108.45(18) . . ?
C79 C82 C81 108.42(18) . . ?
C80 C82 C81 108.56(19) . . ?
C79 C82 C83 112.41(17) . . ?
C80 C82 C83 108.47(17) . . ?
C81 C82 C83 110.44(18) . . ?
C88 C83 C84 117.03(18) . . ?
C88 C83 C82 119.49(17) . . ?
C84 C83 C82 123.41(17) . . ?
C85 C84 C83 121.30(17) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
C86 C85 C84 120.51(17) . . ?
C86 C85 S3 119.36(15) . . ?
C84 C85 S3 119.88(14) . . ?
O13 C86 C85 119.59(17) . . ?
O13 C86 C87 121.45(16) . . ?
C85 C86 C87 118.93(18) . . ?
C88 C87 C86 119.77(17) . . ?
C88 C87 S4 119.66(14) . . ?
C86 C87 S4 120.56(15) . . ?
C87 C88 C83 122.39(18) . . ?
C87 C88 H88 118.8 . . ?
C83 C88 H88 118.8 . . ?
O13 C89 C90 108.38(16) . . ?
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 124.9(2) . . ?
O14 C90 C89 122.70(19) . . ?
N4 C90 C89 112.38(18) . . ?
N4 C91 C92 121.73(19) . . ?
N4 C91 C96 119.03(19) . . ?
C92 C91 C96 119.24(19) . . ?
C93 C92 C91 120.5(2) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
C92 C93 C94 121.0(2) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C93 C94 C95 119.6(2) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 H94 120.2 . . ?
C94 C95 C96 121.1(2) . . ?
C94 C95 C100 117.29(19) . . ?
C96 C95 C100 121.6(2) . . ?
C95 C96 C91 118.54(19) . . ?
C95 C96 C97 119.59(18) . . ?
C91 C96 C97 121.86(18) . . ?
O15 C97 C96 122.65(18) . . ?
O15 C97 C98 118.96(19) . . ?
C96 C97 C98 118.39(18) . . ?
C104 C98 C99 119.5(2) . . ?
C104 C98 C97 118.97(19) . . ?
C99 C98 C97 121.5(2) . . ?
C101 C99 C98 120.0(2) . . ?
C101 C99 C100 119.4(2) . . ?
C98 C99 C100 120.61(19) . . ?
O16 C100 C99 120.6(2) . . ?
O16 C100 C95 121.3(2) . . ?
C99 C100 C95 118.16(18) . . ?
C102 C101 C99 120.4(2) . . ?
C102 C101 H101 119.8 . . ?
C99 C101 H101 119.8 . . ?
C101 C102 C103 119.7(2) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 120.4(2) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C98 C104 C103 119.9(2) . . ?
C98 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
Cl1 C105 Cl3 111.3(4) . . ?
Cl1 C105 Cl2 109.4(4) . . ?
Cl3 C105 Cl2 109.9(3) . . ?
Cl1 C105 H4A 108.7 . . ?
Cl3 C105 H4A 108.7 . . ?
Cl2 C105 H4A 108.7 . . ?
Cl4 C106 Cl5 115.0(13) . . ?
Cl4 C106 Cl6 119.2(13) . . ?
Cl5 C106 Cl6 106.1(12) . . ?
Cl4 C106 H106 105.1 . . ?
Cl5 C106 H106 105.1 . . ?
Cl6 C106 H106 105.1 . . ?
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 1.751(7) . ?
S1 C7 1.779(2) . ?
S1 C33 1.781(2) . ?
O1 C8 1.375(2) . ?
O1 C11 1.433(2) . ?
N1 C12 1.376(3) . ?
N1 C13 1.399(3) . ?
N1 H1 0.82(3) . ?
C1 C4 1.543(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl2 C105 1.774(9) . ?
S2 C61 1.779(2) . ?
S2 C35 1.780(2) . ?
O2 C12 1.212(3) . ?
N2 C38 1.368(3) . ?
N2 C39 1.400(3) . ?
N2 H2 0.83(3) . ?
C2 C4 1.526(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cl3 C105 1.760(7) . ?
S3 C59 1.778(2) . ?
S3 C85 1.7810(19) . ?
O3 C19 1.227(3) . ?
N3 C64 1.372(3) . ?
N3 C65 1.396(3) . ?
N3 H3 0.84(3) . ?
C3 C4 1.528(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Cl4 C106 1.687(17) . ?
S4 C9 1.7772(19) . ?
S4 C87 1.7793(19) . ?
O4 C22 1.219(3) . ?
N4 C90 1.370(3) . ?
N4 C91 1.394(3) . ?
N4 H4 0.83(3) . ?
C4 C5 1.532(3) . ?
Cl5 C106 1.737(18) . ?
O5 C34 1.387(2) . ?
O5 C37 1.438(2) . ?
C5 C6 1.395(3) . ?
C5 C10 1.399(3) . ?
Cl6 C106 1.755(17) . ?
O6 C38 1.220(3) . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
O7 C45 1.227(3) . ?
C7 C8 1.393(3) . ?
O8 C48 1.218(3) . ?
C8 C9 1.400(3) . ?
O9 C60 1.384(2) . ?
O9 C63 1.432(2) . ?
C9 C10 1.382(3) . ?
O10 C64 1.201(3) . ?
C10 H10 0.9500 . ?
O11 C71 1.230(3) . ?
C11 C12 1.522(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C74 1.225(3) . ?
O13 C86 1.385(2) . ?
O13 C89 1.424(2) . ?
C13 C14 1.398(3) . ?
C13 C18 1.415(3) . ?
O14 C90 1.208(3) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
O15 C97 1.228(3) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
O16 C100 1.220(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(3) . ?
C17 C22 1.493(3) . ?
C18 C19 1.479(3) . ?
C19 C20 1.497(3) . ?
C20 C26 1.393(4) . ?
C20 C21 1.394(3) . ?
C21 C23 1.397(4) . ?
C21 C22 1.481(4) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.531(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.540(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.531(3) . ?
C31 C32 1.389(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C34 C35 1.404(3) . ?
C35 C36 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.500(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.407(3) . ?
C39 C44 1.418(3) . ?
C40 C41 1.375(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.408(3) . ?
C43 C48 1.494(3) . ?
C44 C45 1.484(3) . ?
C45 C46 1.490(3) . ?
C46 C47 1.397(3) . ?
C46 C52 1.402(3) . ?
C47 C49 1.395(3) . ?
C47 C48 1.481(4) . ?
C49 C50 1.374(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.535(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.543(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.534(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.533(3) . ?
C57 C58 1.395(3) . ?
C57 C62 1.402(3) . ?
C58 C59 1.395(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(3) . ?
C60 C61 1.397(3) . ?
C61 C62 1.390(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.515(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 C66 1.397(3) . ?
C65 C70 1.424(3) . ?
C66 C67 1.382(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.417(3) . ?
C69 C74 1.494(3) . ?
C70 C71 1.478(3) . ?
C71 C72 1.487(3) . ?
C72 C78 1.395(3) . ?
C72 C73 1.400(3) . ?
C73 C75 1.397(3) . ?
C73 C74 1.476(3) . ?
C75 C76 1.375(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.392(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C82 1.529(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.533(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.537(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.537(3) . ?
C83 C88 1.394(3) . ?
C83 C84 1.403(3) . ?
C84 C85 1.397(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.393(3) . ?
C86 C87 1.397(3) . ?
C87 C88 1.393(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.518(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 C92 1.404(3) . ?
C91 C96 1.420(3) . ?
C92 C93 1.383(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.385(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.387(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.413(3) . ?
C95 C100 1.496(3) . ?
C96 C97 1.486(3) . ?
C97 C98 1.496(3) . ?
C98 C104 1.391(3) . ?
C98 C99 1.397(3) . ?
C99 C101 1.396(3) . ?
C99 C100 1.476(3) . ?
C101 C102 1.377(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.392(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.392(3) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H4A 1.0000 . ?
C106 H106 1.0000 . ?
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
C2 C4 C5 C6 -147.2(2) . . . . ?
C3 C4 C5 C6 -25.9(3) . . . . ?
C1 C4 C5 C6 93.7(3) . . . . ?
C2 C4 C5 C10 37.9(3) . . . . ?
C3 C4 C5 C10 159.2(3) . . . . ?
C1 C4 C5 C10 -81.2(3) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C4 C5 C6 C7 -175.1(2) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C5 C6 C7 S1 -179.43(16) . . . . ?
C33 S1 C7 C6 -117.99(17) . . . . ?
C33 S1 C7 C8 63.82(18) . . . . ?
C11 O1 C8 C7 73.2(2) . . . . ?
C11 O1 C8 C9 -112.52(19) . . . . ?
C6 C7 C8 O1 175.68(18) . . . . ?
S1 C7 C8 O1 -6.1(3) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
S1 C7 C8 C9 179.56(14) . . . . ?
O1 C8 C9 C10 -175.00(17) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
O1 C8 C9 S4 9.9(2) . . . . ?
C7 C8 C9 S4 -175.50(14) . . . . ?
C87 S4 C9 C10 118.77(16) . . . . ?
C87 S4 C9 C8 -66.08(17) . . . . ?
C8 C9 C10 C5 -0.9(3) . . . . ?
S4 C9 C10 C5 174.22(16) . . . . ?
C6 C5 C10 C9 1.0(3) . . . . ?
C4 C5 C10 C9 176.19(19) . . . . ?
C8 O1 C11 C12 56.2(2) . . . . ?
C13 N1 C12 O2 -5.6(3) . . . . ?
C13 N1 C12 C11 171.95(18) . . . . ?
O1 C11 C12 O2 -54.2(3) . . . . ?
O1 C11 C12 N1 128.15(19) . . . . ?
C12 N1 C13 C14 36.7(3) . . . . ?
C12 N1 C13 C18 -143.7(2) . . . . ?
N1 C13 C14 C15 -178.40(19) . . . . ?
C18 C13 C14 C15 2.0(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C15 C16 C17 C22 176.4(2) . . . . ?
C16 C17 C18 C13 1.7(3) . . . . ?
C22 C17 C18 C13 -174.26(19) . . . . ?
C16 C17 C18 C19 179.90(19) . . . . ?
C22 C17 C18 C19 4.0(3) . . . . ?
C14 C13 C18 C17 -2.8(3) . . . . ?
N1 C13 C18 C17 177.61(18) . . . . ?
C14 C13 C18 C19 179.01(19) . . . . ?
N1 C13 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 O3 179.7(2) . . . . ?
C13 C18 C19 O3 -2.2(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C13 C18 C19 C20 177.73(18) . . . . ?
O3 C19 C20 C26 -1.2(3) . . . . ?
C18 C19 C20 C26 178.9(2) . . . . ?
O3 C19 C20 C21 178.2(2) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C26 C20 C21 C23 0.3(3) . . . . ?
C19 C20 C21 C23 -179.0(2) . . . . ?
C26 C20 C21 C22 179.6(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C21 C22 O4 -175.2(2) . . . . ?
C23 C21 C22 O4 4.1(4) . . . . ?
C20 C21 C22 C17 3.1(3) . . . . ?
C23 C21 C22 C17 -177.6(2) . . . . ?
C16 C17 C22 O4 -3.1(3) . . . . ?
C18 C17 C22 O4 173.0(2) . . . . ?
C16 C17 C22 C21 178.6(2) . . . . ?
C18 C17 C22 C21 -5.4(3) . . . . ?
C20 C21 C23 C24 -0.5(4) . . . . ?
C22 C21 C23 C24 -179.7(2) . . . . ?
C21 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C20 -0.2(4) . . . . ?
C21 C20 C26 C25 0.0(4) . . . . ?
C19 C20 C26 C25 179.3(2) . . . . ?
C27 C30 C31 C32 -9.4(3) . . . . ?
C29 C30 C31 C32 -131.6(2) . . . . ?
C28 C30 C31 C32 109.9(2) . . . . ?
C27 C30 C31 C36 174.3(2) . . . . ?
C29 C30 C31 C36 52.1(3) . . . . ?
C28 C30 C31 C36 -66.5(3) . . . . ?
C36 C31 C32 C33 4.2(3) . . . . ?
C30 C31 C32 C33 -172.22(19) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C31 C32 C33 S1 175.65(15) . . . . ?
C7 S1 C33 C34 -124.26(16) . . . . ?
C7 S1 C33 C32 58.96(17) . . . . ?
C37 O5 C34 C33 -95.8(2) . . . . ?
C37 O5 C34 C35 82.6(2) . . . . ?
C32 C33 C34 O5 175.28(17) . . . . ?
S1 C33 C34 O5 -1.5(2) . . . . ?
C32 C33 C34 C35 -3.1(3) . . . . ?
S1 C33 C34 C35 -179.94(14) . . . . ?
O5 C34 C35 C36 -174.16(16) . . . . ?
C33 C34 C35 C36 4.3(3) . . . . ?
O5 C34 C35 S2 3.1(2) . . . . ?
C33 C34 C35 S2 -178.50(14) . . . . ?
C61 S2 C35 C36 -114.45(16) . . . . ?
C61 S2 C35 C34 68.32(17) . . . . ?
C34 C35 C36 C31 -1.1(3) . . . . ?
S2 C35 C36 C31 -178.37(15) . . . . ?
C32 C31 C36 C35 -3.1(3) . . . . ?
C30 C31 C36 C35 173.49(18) . . . . ?
C34 O5 C37 C38 -165.67(18) . . . . ?
C39 N2 C38 O6 1.5(4) . . . . ?
C39 N2 C38 C37 -175.3(2) . . . . ?
O5 C37 C38 O6 148.2(2) . . . . ?
O5 C37 C38 N2 -34.9(3) . . . . ?
C38 N2 C39 C40 -19.9(3) . . . . ?
C38 N2 C39 C44 160.5(2) . . . . ?
N2 C39 C40 C41 179.7(2) . . . . ?
C44 C39 C40 C41 -0.7(3) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
C40 C41 C42 C43 1.1(4) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C41 C42 C43 C48 -179.1(2) . . . . ?
C42 C43 C44 C39 -1.0(3) . . . . ?
C48 C43 C44 C39 177.8(2) . . . . ?
C42 C43 C44 C45 179.9(2) . . . . ?
C48 C43 C44 C45 -1.3(3) . . . . ?
N2 C39 C44 C43 -178.93(19) . . . . ?
C40 C39 C44 C43 1.5(3) . . . . ?
N2 C39 C44 C45 0.2(3) . . . . ?
C40 C39 C44 C45 -179.43(19) . . . . ?
C43 C44 C45 O7 -175.7(2) . . . . ?
C39 C44 C45 O7 5.2(3) . . . . ?
C43 C44 C45 C46 3.5(3) . . . . ?
C39 C44 C45 C46 -175.58(18) . . . . ?
O7 C45 C46 C47 174.32(19) . . . . ?
C44 C45 C46 C47 -4.9(3) . . . . ?
O7 C45 C46 C52 -4.7(3) . . . . ?
C44 C45 C46 C52 176.08(18) . . . . ?
C52 C46 C47 C49 2.3(3) . . . . ?
C45 C46 C47 C49 -176.69(19) . . . . ?
C52 C46 C47 C48 -177.10(19) . . . . ?
C45 C46 C47 C48 3.9(3) . . . . ?
C49 C47 C48 O8 -2.1(3) . . . . ?
C46 C47 C48 O8 177.3(2) . . . . ?
C49 C47 C48 C43 179.1(2) . . . . ?
C46 C47 C48 C43 -1.5(3) . . . . ?
C42 C43 C48 O8 0.3(3) . . . . ?
C44 C43 C48 O8 -178.6(2) . . . . ?
C42 C43 C48 C47 179.1(2) . . . . ?
C44 C43 C48 C47 0.2(3) . . . . ?
C46 C47 C49 C50 -1.9(3) . . . . ?
C48 C47 C49 C50 177.6(2) . . . . ?
C47 C49 C50 C51 -0.1(3) . . . . ?
C49 C50 C51 C52 1.7(3) . . . . ?
C50 C51 C52 C46 -1.2(3) . . . . ?
C47 C46 C52 C51 -0.8(3) . . . . ?
C45 C46 C52 C51 178.23(19) . . . . ?
C55 C56 C57 C58 -15.3(3) . . . . ?
C53 C56 C57 C58 -137.2(2) . . . . ?
C54 C56 C57 C58 103.9(2) . . . . ?
C55 C56 C57 C62 168.90(18) . . . . ?
C53 C56 C57 C62 47.0(2) . . . . ?
C54 C56 C57 C62 -72.0(2) . . . . ?
C62 C57 C58 C59 6.5(3) . . . . ?
C56 C57 C58 C59 -169.38(18) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C57 C58 C59 S3 171.56(15) . . . . ?
C85 S3 C59 C58 124.27(15) . . . . ?
C85 S3 C59 C60 -63.87(17) . . . . ?
C63 O9 C60 C59 -90.8(2) . . . . ?
C63 O9 C60 C61 87.0(2) . . . . ?
C58 C59 C60 O9 170.98(16) . . . . ?
S3 C59 C60 O9 -0.9(2) . . . . ?
C58 C59 C60 C61 -6.9(3) . . . . ?
S3 C59 C60 C61 -178.70(15) . . . . ?
O9 C60 C61 C62 -170.25(17) . . . . ?
C59 C60 C61 C62 7.6(3) . . . . ?
O9 C60 C61 S2 5.0(3) . . . . ?
C59 C60 C61 S2 -177.20(14) . . . . ?
C35 S2 C61 C62 -123.79(17) . . . . ?
C35 S2 C61 C60 60.94(18) . . . . ?
C60 C61 C62 C57 -1.2(3) . . . . ?
S2 C61 C62 C57 -176.51(15) . . . . ?
C58 C57 C62 C61 -5.8(3) . . . . ?
C56 C57 C62 C61 170.27(18) . . . . ?
C60 O9 C63 C64 -178.24(16) . . . . ?
C65 N3 C64 O10 9.4(4) . . . . ?
C65 N3 C64 C63 -171.77(19) . . . . ?
O9 C63 C64 O10 -30.7(3) . . . . ?
O9 C63 C64 N3 150.44(18) . . . . ?
C64 N3 C65 C66 -13.2(3) . . . . ?
C64 N3 C65 C70 165.6(2) . . . . ?
N3 C65 C66 C67 178.4(2) . . . . ?
C70 C65 C66 C67 -0.4(3) . . . . ?
C65 C66 C67 C68 0.1(3) . . . . ?
C66 C67 C68 C69 -0.5(3) . . . . ?
C67 C68 C69 C70 1.1(3) . . . . ?
C67 C68 C69 C74 -178.1(2) . . . . ?
C68 C69 C70 C65 -1.4(3) . . . . ?
C74 C69 C70 C65 177.74(18) . . . . ?
C68 C69 C70 C71 179.12(19) . . . . ?
C74 C69 C70 C71 -1.7(3) . . . . ?
N3 C65 C70 C69 -177.78(18) . . . . ?
C66 C65 C70 C69 1.1(3) . . . . ?
N3 C65 C70 C71 1.7(3) . . . . ?
C66 C65 C70 C71 -179.48(19) . . . . ?
C69 C70 C71 O11 -177.55(19) . . . . ?
C65 C70 C71 O11 3.0(3) . . . . ?
C69 C70 C71 C72 3.1(3) . . . . ?
C65 C70 C71 C72 -176.32(18) . . . . ?
O11 C71 C72 C78 -1.8(3) . . . . ?
C70 C71 C72 C78 177.51(18) . . . . ?
O11 C71 C72 C73 178.51(19) . . . . ?
C70 C71 C72 C73 -2.2(3) . . . . ?
C78 C72 C73 C75 -0.1(3) . . . . ?
C71 C72 C73 C75 179.51(19) . . . . ?
C78 C72 C73 C74 -179.96(19) . . . . ?
C71 C72 C73 C74 -0.3(3) . . . . ?
C75 C73 C74 O12 1.5(3) . . . . ?
C72 C73 C74 O12 -178.7(2) . . . . ?
C75 C73 C74 C69 -178.07(19) . . . . ?
C72 C73 C74 C69 1.7(3) . . . . ?
C68 C69 C74 O12 -1.1(3) . . . . ?
C70 C69 C74 O12 179.72(19) . . . . ?
C68 C69 C74 C73 178.46(19) . . . . ?
C70 C69 C74 C73 -0.7(3) . . . . ?
C72 C73 C75 C76 -0.4(3) . . . . ?
C74 C73 C75 C76 179.4(2) . . . . ?
C73 C75 C76 C77 0.6(3) . . . . ?
C75 C76 C77 C78 -0.3(4) . . . . ?
C76 C77 C78 C72 -0.3(4) . . . . ?
C73 C72 C78 C77 0.5(3) . . . . ?
C71 C72 C78 C77 -179.2(2) . . . . ?
C79 C82 C83 C88 168.19(18) . . . . ?
C80 C82 C83 C88 -71.9(2) . . . . ?
C81 C82 C83 C88 47.0(2) . . . . ?
C79 C82 C83 C84 -15.0(3) . . . . ?
C80 C82 C83 C84 104.9(2) . . . . ?
C81 C82 C83 C84 -136.3(2) . . . . ?
C88 C83 C84 C85 2.4(3) . . . . ?
C82 C83 C84 C85 -174.47(17) . . . . ?
C83 C84 C85 C86 -0.8(3) . . . . ?
C83 C84 C85 S3 173.57(14) . . . . ?
C59 S3 C85 C86 -68.65(16) . . . . ?
C59 S3 C85 C84 116.92(15) . . . . ?
C89 O13 C86 C85 -101.31(19) . . . . ?
C89 O13 C86 C87 80.7(2) . . . . ?
C84 C85 C86 O13 -179.80(16) . . . . ?
S3 C85 C86 O13 5.8(2) . . . . ?
C84 C85 C86 C87 -1.7(3) . . . . ?
S3 C85 C86 C87 -176.11(13) . . . . ?
O13 C86 C87 C88 -179.41(16) . . . . ?
C85 C86 C87 C88 2.6(3) . . . . ?
O13 C86 C87 S4 -0.5(2) . . . . ?
C85 C86 C87 S4 -178.53(13) . . . . ?
C9 S4 C87 C88 -66.56(16) . . . . ?
C9 S4 C87 C86 114.52(16) . . . . ?
C86 C87 C88 C83 -0.9(3) . . . . ?
S4 C87 C88 C83 -179.85(14) . . . . ?
C84 C83 C88 C87 -1.5(3) . . . . ?
C82 C83 C88 C87 175.44(17) . . . . ?
C86 O13 C89 C90 173.32(15) . . . . ?
C91 N4 C90 O14 -3.7(4) . . . . ?
C91 N4 C90 C89 174.99(18) . . . . ?
O13 C89 C90 O14 -35.2(3) . . . . ?
O13 C89 C90 N4 146.00(17) . . . . ?
C90 N4 C91 C92 -3.2(3) . . . . ?
C90 N4 C91 C96 177.4(2) . . . . ?
N4 C91 C92 C93 179.53(19) . . . . ?
C96 C91 C92 C93 -1.1(3) . . . . ?
C91 C92 C93 C94 1.0(3) . . . . ?
C92 C93 C94 C95 0.1(3) . . . . ?
C93 C94 C95 C96 -1.2(3) . . . . ?
C93 C94 C95 C100 177.53(19) . . . . ?
C94 C95 C96 C91 1.1(3) . . . . ?
C100 C95 C96 C91 -177.55(18) . . . . ?
C94 C95 C96 C97 -178.40(19) . . . . ?
C100 C95 C96 C97 3.0(3) . . . . ?
N4 C91 C96 C95 179.45(18) . . . . ?
C92 C91 C96 C95 0.0(3) . . . . ?
N4 C91 C96 C97 -1.1(3) . . . . ?
C92 C91 C96 C97 179.49(18) . . . . ?
C95 C96 C97 O15 178.65(19) . . . . ?
C91 C96 C97 O15 -0.8(3) . . . . ?
C95 C96 C97 C98 -2.1(3) . . . . ?
C91 C96 C97 C98 178.46(18) . . . . ?
O15 C97 C98 C104 -0.9(3) . . . . ?
C96 C97 C98 C104 179.81(19) . . . . ?
O15 C97 C98 C99 177.8(2) . . . . ?
C96 C97 C98 C99 -1.5(3) . . . . ?
C104 C98 C99 C101 2.2(3) . . . . ?
C97 C98 C99 C101 -176.41(19) . . . . ?
C104 C98 C99 C100 -177.2(2) . . . . ?
C97 C98 C99 C100 4.2(3) . . . . ?
C101 C99 C100 O16 -3.0(3) . . . . ?
C98 C99 C100 O16 176.4(2) . . . . ?
C101 C99 C100 C95 177.35(19) . . . . ?
C98 C99 C100 C95 -3.3(3) . . . . ?
C94 C95 C100 O16 1.2(3) . . . . ?
C96 C95 C100 O16 179.9(2) . . . . ?
C94 C95 C100 C99 -179.06(19) . . . . ?
C96 C95 C100 C99 -0.4(3) . . . . ?
C98 C99 C101 C102 -1.1(3) . . . . ?
C100 C99 C101 C102 178.3(2) . . . . ?
C99 C101 C102 C103 -0.9(3) . . . . ?
C101 C102 C103 C104 1.8(4) . . . . ?
C99 C98 C104 C103 -1.3(3) . . . . ?
C97 C98 C104 C103 177.3(2) . . . . ?
C102 C103 C104 C98 -0.6(4) . . . . ?
