#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:24:33 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248940.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_7248940
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            'C115.9 H97.6 N4 O16 S4'
_chemical_formula_weight         1930.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                98.147(2)
_cell_angle_beta                 101.223(2)
_cell_angle_gamma                100.842(2)
_cell_formula_units_Z            2
_cell_length_a                   15.8232(3)
_cell_length_b                   17.3859(4)
_cell_length_c                   18.8448(4)
_cell_measurement_reflns_used    14300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5360
_cell_measurement_theta_min      2.4130
_cell_volume                     4908.00(19)
_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 0.990
_diffrn_measured_fraction_theta_max 0.943
_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_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36881
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.304
_diffrn_reflns_theta_min         2.432
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68913
_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    1.306
_exptl_crystal_description       needle
_exptl_crystal_F_000             2026
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         36881
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0652
_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)+(0.1144P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23933
_reflns_number_total             36881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00387j2.cif
_cod_data_source_block           TOL
_cod_depositor_comments
'Adding full bibliography for 7248939--7248942.cif.'
_cod_original_formula_sum        'C115.90 H97.60 N4 O16 S4'
_cod_database_code               7248940
_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.
;
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
S1 S 0.59855(6) 0.41790(5) 0.25359(4) 0.03886(19) Uani 1 1 d . . . . .
O1 O 0.52712(14) 0.24268(14) 0.21187(12) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.35806(18) 0.25090(16) 0.17102(14) 0.0349(6) Uani 1 1 d . . . . .
H1 H 0.402551 0.282497 0.160626 0.042 Uiso 1 1 calc R U . . .
C1 C 0.9314(2) 0.2771(2) 0.20637(19) 0.0436(8) Uani 1 1 d . . . . .
H1A H 0.996006 0.288683 0.214714 0.065 Uiso 1 1 calc R U . . .
H1B H 0.906206 0.289621 0.158775 0.065 Uiso 1 1 calc R U . . .
H1C H 0.909393 0.220450 0.206292 0.065 Uiso 1 1 calc R U . . .
S2 S 0.46427(5) 0.39644(5) 0.50195(4) 0.03573(18) Uani 1 1 d . . . . .
O2 O 0.32427(15) 0.17480(15) 0.25607(13) 0.0423(5) Uani 1 1 d . . . . .
N2 N 0.31584(18) 0.46630(17) 0.21516(15) 0.0376(6) Uani 1 1 d . . . . .
H2 H 0.361638 0.502467 0.212527 0.045 Uiso 1 1 calc R U . . .
C2 C 0.9394(2) 0.4157(2) 0.2666(2) 0.0494(9) Uani 1 1 d . . . . .
H2A H 0.922914 0.448817 0.306013 0.074 Uiso 1 1 calc R U . . .
H2B H 0.913579 0.427878 0.218971 0.074 Uiso 1 1 calc R U . . .
H2C H 1.003862 0.426915 0.274254 0.074 Uiso 1 1 calc R U . . .
S3 S 0.47625(5) 0.08041(4) 0.49029(4) 0.03291(17) Uani 1 1 d . . . . .
O3 O 0.41718(15) 0.34658(14) 0.08505(13) 0.0419(5) Uani 1 1 d . . . . .
N3 N 0.65783(19) 0.27780(17) 0.72156(14) 0.0389(6) Uani 1 1 d . . . . .
H3 H 0.612852 0.247300 0.732373 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9480(2) 0.3089(2) 0.34214(19) 0.0459(8) Uani 1 1 d . . . . .
H3A H 1.012379 0.322367 0.349109 0.069 Uiso 1 1 calc R U . . .
H3B H 0.928232 0.252123 0.342558 0.069 Uiso 1 1 calc R U . . .
H3C H 0.930828 0.340583 0.382065 0.069 Uiso 1 1 calc R U . . .
S4 S 0.61911(6) 0.10353(5) 0.24581(4) 0.03739(18) Uani 1 1 d . . . . .
O4 O 0.09336(17) 0.29028(18) -0.09262(14) 0.0549(7) Uani 1 1 d . . . . .
N4 N 0.32744(19) -0.01244(16) 0.21820(15) 0.0389(6) Uani 1 1 d . . . . .
H4 H 0.369900 0.025066 0.212240 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9045(2) 0.3275(2) 0.26752(19) 0.0410(7) Uani 1 1 d . . . . .
O5 O 0.45492(15) 0.38958(13) 0.34070(12) 0.0361(5) Uani 1 1 d . . . . .
C5 C 0.8032(2) 0.3067(2) 0.25862(17) 0.0365(7) Uani 1 1 d . . . . .
O6 O 0.27685(17) 0.37093(16) 0.28190(14) 0.0497(6) Uani 1 1 d . . . . .
C6 C 0.7597(2) 0.2276(2) 0.25376(17) 0.0372(7) Uani 1 1 d . . . . .
H6 H 0.793438 0.187897 0.256422 0.045 Uiso 1 1 calc R U . . .
O7 O 0.39863(16) 0.56024(16) 0.14230(14) 0.0478(6) Uani 1 1 d . . . . .
C7 C 0.6682(2) 0.2050(2) 0.24514(17) 0.0356(7) Uani 1 1 d . . . . .
O8 O 0.10096(17) 0.52286(17) -0.06577(13) 0.0494(6) Uani 1 1 d . . . . .
C8 C 0.6175(2) 0.26257(19) 0.23740(16) 0.0346(7) Uani 1 1 d . . . . .
O9 O 0.54721(14) 0.26000(13) 0.53338(11) 0.0340(5) Uani 1 1 d . . . . .
C9 C 0.6606(2) 0.3421(2) 0.24841(17) 0.0358(7) Uani 1 1 d . . . . .
O10 O 0.6928(2) 0.3459(2) 0.63308(18) 0.0881(13) Uani 1 1 d . . . . .
C10 C 0.7526(2) 0.3635(2) 0.25772(18) 0.0384(7) Uani 1 1 d . . . . .
H10 H 0.780761 0.418025 0.263515 0.046 Uiso 1 1 calc R U . . .
O11 O 0.59170(16) 0.18899(16) 0.80880(13) 0.0455(6) Uani 1 1 d . . . . .
C11 C 0.4744(2) 0.22183(19) 0.26304(17) 0.0339(6) Uani 1 1 d . . . . .
H11A H 0.492848 0.263472 0.308098 0.041 Uiso 1 1 calc R U . . .
H11B H 0.483852 0.170851 0.277159 0.041 Uiso 1 1 calc R U . . .
O12 O 0.90265(17) 0.26393(18) 1.00681(13) 0.0524(6) Uani 1 1 d . . . . .
C12 C 0.3779(2) 0.21371(19) 0.22957(17) 0.0345(6) Uani 1 1 d . . . . .
O13 O 0.47461(14) 0.06159(13) 0.32667(12) 0.0347(5) Uani 1 1 d . . . . .
C13 C 0.2745(2) 0.24392(19) 0.12604(17) 0.0345(6) Uani 1 1 d . . . . .
O14 O 0.29861(18) -0.10017(16) 0.29557(14) 0.0503(6) Uani 1 1 d . . . . .
C14 C 0.1987(2) 0.1976(2) 0.13986(19) 0.0392(7) Uani 1 1 d . . . . .
H14 H 0.203811 0.171989 0.181320 0.047 Uiso 1 1 calc R U . . .
O15 O 0.39448(16) 0.07400(14) 0.12896(12) 0.0426(5) Uani 1 1 d . . . . .
C15 C 0.1166(2) 0.1888(2) 0.09379(19) 0.0428(8) Uani 1 1 d . . . . .
H15 H 0.066066 0.157803 0.104494 0.051 Uiso 1 1 calc R U . . .
O16 O 0.08496(19) -0.00553(19) -0.07054(16) 0.0633(8) Uani 1 1 d . . . . .
C16 C 0.1067(2) 0.2244(2) 0.03233(19) 0.0424(7) Uani 1 1 d . . . . .
H16 H 0.050037 0.217718 0.000903 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1807(2) 0.2700(2) 0.01735(18) 0.0383(7) Uani 1 1 d . . . . .
C18 C 0.2655(2) 0.28192(19) 0.06368(17) 0.0343(6) Uani 1 1 d . . . . .
C19 C 0.3417(2) 0.33372(19) 0.04679(17) 0.0356(7) Uani 1 1 d . . . . .
C20 C 0.3266(2) 0.37203(19) -0.01921(17) 0.0360(7) Uani 1 1 d . . . . .
C21 C 0.2422(2) 0.3584(2) -0.06593(18) 0.0396(7) Uani 1 1 d . . . . .
C22 C 0.1664(2) 0.3056(2) -0.05039(18) 0.0413(7) Uani 1 1 d . . . . .
C23 C 0.2313(3) 0.3949(2) -0.12739(19) 0.0452(8) Uani 1 1 d . . . . .
H23 H 0.174471 0.385845 -0.159131 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3017(3) 0.4437(2) -0.14253(19) 0.0471(8) Uani 1 1 d . . . . .
H24 H 0.293158 0.468236 -0.184542 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3855(3) 0.4576(2) -0.09679(19) 0.0433(8) Uani 1 1 d . . . . .
H25 H 0.434205 0.491260 -0.107561 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3975(2) 0.4218(2) -0.03512(18) 0.0385(7) Uani 1 1 d . . . . .
H26 H 0.454526 0.431424 -0.003607 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8458(4) 0.5793(4) 0.4967(3) 0.0806(16) Uani 1 1 d . . . . .
H27A H 0.846999 0.569922 0.444475 0.121 Uiso 1 1 calc R U . . .
H27B H 0.906005 0.600916 0.526433 0.121 Uiso 1 1 calc R U . . .
H27C H 0.808921 0.617497 0.505587 0.121 Uiso 1 1 calc R U . . .
C28 C 0.8104(3) 0.5176(3) 0.6000(2) 0.0641(12) Uani 1 1 d . . . . .
H28A H 0.772267 0.554462 0.609211 0.096 Uiso 1 1 calc R U . . .
H28B H 0.871365 0.542017 0.626791 0.096 Uiso 1 1 calc R U . . .
H28C H 0.790012 0.468038 0.616809 0.096 Uiso 1 1 calc R U . . .
C29 C 0.8662(5) 0.4448(5) 0.4953(5) 0.066(2) Uani 0.7 1 d . . P A 1
H29A H 0.844070 0.390965 0.503487 0.099 Uiso 0.7 1 calc R U P A 1
H29B H 0.926785 0.465424 0.524604 0.099 Uiso 0.7 1 calc R U P A 1
H29C H 0.865705 0.442945 0.442993 0.099 Uiso 0.7 1 calc R U P A 1
C30 C 0.8069(2) 0.4996(2) 0.5185(2) 0.0499(9) Uani 1 1 d . . . . .
C31 C 0.7118(2) 0.4670(2) 0.47214(19) 0.0405(7) Uani 1 1 d . . . . .
C32 C 0.6959(2) 0.4626(2) 0.39663(19) 0.0397(7) Uani 1 1 d . . . . .
H32 H 0.743790 0.480013 0.374974 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6117(2) 0.4335(2) 0.35151(18) 0.0380(7) Uani 1 1 d . . . . .
C34 C 0.5401(2) 0.41296(18) 0.38335(17) 0.0354(7) Uani 1 1 d . . . . .
C35 C 0.5549(2) 0.41483(18) 0.45871(18) 0.0363(7) Uani 1 1 d . . . . .
C36 C 0.6406(2) 0.43961(19) 0.50203(18) 0.0384(7) Uani 1 1 d . . . . .
H36 H 0.650672 0.437770 0.553068 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4222(2) 0.4556(2) 0.31918(18) 0.0401(7) Uani 1 1 d . . . . .
H37A H 0.461500 0.484284 0.291909 0.048 Uiso 1 1 calc R U . . .
H37B H 0.420238 0.493140 0.363248 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3302(2) 0.4247(2) 0.27063(17) 0.0364(7) Uani 1 1 d . . . . .
C39 C 0.2391(2) 0.45980(19) 0.16204(17) 0.0359(7) Uani 1 1 d . . . . .
C40 C 0.1578(2) 0.4133(2) 0.16554(19) 0.0393(7) Uani 1 1 d . . . . .
H40 H 0.154158 0.385714 0.205274 0.047 Uiso 1 1 calc R U . . .
C41 C 0.0831(2) 0.4076(2) 0.11129(19) 0.0415(7) Uani 1 1 d . . . . .
H41 H 0.028369 0.376036 0.114132 0.050 Uiso 1 1 calc R U . . .
C42 C 0.0870(2) 0.4473(2) 0.05268(19) 0.0409(7) Uani 1 1 d . . . . .
H42 H 0.035201 0.442698 0.015595 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1663(2) 0.49360(19) 0.04849(17) 0.0364(7) Uani 1 1 d . . . . .
C44 C 0.2440(2) 0.50153(19) 0.10330(17) 0.0345(6) Uani 1 1 d . . . . .
C45 C 0.3278(2) 0.55263(19) 0.09771(17) 0.0366(7) Uani 1 1 d . . . . .
C46 C 0.3267(2) 0.59684(19) 0.03587(17) 0.0357(7) Uani 1 1 d . . . . .
C47 C 0.2497(2) 0.5899(2) -0.01708(17) 0.0372(7) Uani 1 1 d . . . . .
C48 C 0.1665(2) 0.5346(2) -0.01599(18) 0.0385(7) Uani 1 1 d . . . . .
C49 C 0.2503(3) 0.6346(2) -0.07334(18) 0.0427(8) Uani 1 1 d . . . . .
H49 H 0.197674 0.630417 -0.109338 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3283(3) 0.6848(2) -0.07610(19) 0.0435(8) Uani 1 1 d . . . . .
H50 H 0.328583 0.716421 -0.113295 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4054(3) 0.6893(2) -0.0253(2) 0.0443(8) Uani 1 1 d . . . . .
H51 H 0.459097 0.721897 -0.029222 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4051(2) 0.6465(2) 0.03156(19) 0.0406(7) Uani 1 1 d . . . . .
H52 H 0.458060 0.650991 0.067338 0.049 Uiso 1 1 calc R U . . .
C53 C 0.1539(2) 0.2265(2) 0.3309(2) 0.0439(8) Uani 1 1 d . . . . .
H53A H 0.190985 0.238514 0.296043 0.066 Uiso 1 1 calc R U . . .
H53B H 0.158337 0.275257 0.365952 0.066 Uiso 1 1 calc R U . . .
H53C H 0.092344 0.205924 0.303947 0.066 Uiso 1 1 calc R U . . .
C54 C 0.1648(2) 0.0848(2) 0.31823(18) 0.0390(7) Uani 1 1 d . . . . .
H54A H 0.202837 0.089160 0.283005 0.059 Uiso 1 1 calc R U . . .
H54B H 0.102746 0.072723 0.291713 0.059 Uiso 1 1 calc R U . . .
H54C H 0.175684 0.042047 0.345125 0.059 Uiso 1 1 calc R U . . .
C55 C 0.1341(2) 0.1531(3) 0.4330(2) 0.0509(9) Uani 1 1 d . . . . .
H55A H 0.070621 0.137799 0.410763 0.076 Uiso 1 1 calc R U . . .
H55B H 0.147249 0.203313 0.468271 0.076 Uiso 1 1 calc R U . . .
H55C H 0.151701 0.111319 0.458632 0.076 Uiso 1 1 calc R U . . .
C56 C 0.1855(2) 0.1638(2) 0.37267(17) 0.0365(7) Uani 1 1 d . . . . .
C57 C 0.2846(2) 0.19038(19) 0.41000(16) 0.0337(6) Uani 1 1 d . . . . .
C58 C 0.3334(2) 0.13438(18) 0.42747(16) 0.0329(6) Uani 1 1 d . . . . .
H58 H 0.306053 0.079356 0.412521 0.039 Uiso 1 1 calc R U . . .
C59 C 0.4214(2) 0.15641(18) 0.46625(16) 0.0324(6) Uani 1 1 d . . . . .
C60 C 0.4625(2) 0.23677(18) 0.49028(15) 0.0317(6) Uani 1 1 d . . . . .
C61 C 0.4164(2) 0.29354(18) 0.46946(16) 0.0322(6) Uani 1 1 d . . . . .
C62 C 0.3284(2) 0.27000(19) 0.42890(16) 0.0338(6) Uani 1 1 d . . . . .
H62 H 0.298122 0.309439 0.414100 0.041 Uiso 1 1 calc R U . . .
C63 C 0.5483(2) 0.2622(2) 0.60984(17) 0.0405(7) Uani 1 1 d . . . . .
H63A H 0.529885 0.207471 0.618895 0.049 Uiso 1 1 calc R U . . .
H63B H 0.506435 0.293719 0.624565 0.049 Uiso 1 1 calc R U . . .
C64 C 0.6411(2) 0.2999(2) 0.65446(19) 0.0445(8) Uani 1 1 d . . . . .
C65 C 0.7368(2) 0.2971(2) 0.77554(17) 0.0386(7) Uani 1 1 d . . . . .
C66 C 0.8118(2) 0.3494(2) 0.76714(19) 0.0438(8) Uani 1 1 d . . . . .
H66 H 0.808683 0.373940 0.725062 0.053 Uiso 1 1 calc R U . . .
C67 C 0.8899(2) 0.3653(2) 0.8196(2) 0.0484(8) Uani 1 1 d . . . . .
H67 H 0.940212 0.400709 0.813070 0.058 Uiso 1 1 calc R U . . .
C68 C 0.8964(2) 0.3304(2) 0.88169(19) 0.0457(8) Uani 1 1 d . . . . .
H68 H 0.950997 0.340934 0.916827 0.055 Uiso 1 1 calc R U . . .
C69 C 0.8225(2) 0.2802(2) 0.89209(17) 0.0391(7) Uani 1 1 d . . . . .
C70 C 0.7413(2) 0.2626(2) 0.83954(17) 0.0371(7) Uani 1 1 d . . . . .
C71 C 0.6643(2) 0.2079(2) 0.85228(17) 0.0382(7) Uani 1 1 d . . . . .
C72 C 0.6749(2) 0.1739(2) 0.92106(17) 0.0391(7) Uani 1 1 d . . . . .
C73 C 0.7552(2) 0.1910(2) 0.97244(18) 0.0405(7) Uani 1 1 d . . . . .
C74 C 0.8324(2) 0.2460(2) 0.96086(18) 0.0416(8) Uani 1 1 d . . . . .
C75 C 0.7625(3) 0.1578(2) 1.03635(19) 0.0464(8) Uani 1 1 d . . . . .
H75 H 0.817755 0.168636 1.070662 0.056 Uiso 1 1 calc R U . . .
C76 C 0.6899(3) 0.1097(2) 1.0496(2) 0.0491(9) Uani 1 1 d . . . . .
H76 H 0.694917 0.087625 1.093106 0.059 Uiso 1 1 calc R U . . .
C77 C 0.6085(3) 0.0934(2) 0.9987(2) 0.0474(8) Uani 1 1 d . . . . .
H77 H 0.558042 0.060938 1.008137 0.057 Uiso 1 1 calc R U . . .
C78 C 0.6014(3) 0.1244(2) 0.9349(2) 0.0444(8) Uani 1 1 d . . . . .
H78 H 0.546367 0.112107 0.900079 0.053 Uiso 1 1 calc R U . . .
C79 C 0.8245(3) 0.2194(4) 0.5869(3) 0.0784(14) Uani 1 1 d . . . B 1
H79A H 0.884416 0.233519 0.618133 0.118 Uiso 1 1 calc R U . B 1
H79B H 0.782349 0.199470 0.615427 0.118 Uiso 1 1 calc R U . B 1
H79C H 0.809824 0.266733 0.569182 0.118 Uiso 1 1 calc R U . B 1
C80 C 0.8317(3) 0.0797(3) 0.5518(3) 0.0702(13) Uani 1 1 d . . . C 1
H80A H 0.830871 0.035866 0.512565 0.105 Uiso 1 1 calc R U . C 1
H80B H 0.783648 0.063987 0.576316 0.105 Uiso 1 1 calc R U . C 1
H80C H 0.888443 0.092061 0.587722 0.105 Uiso 1 1 calc R U . C 1
C81 C 0.8935(3) 0.1815(4) 0.4835(3) 0.0830(17) Uani 1 1 d . . . D 1
H81A H 0.949110 0.198440 0.520879 0.124 Uiso 1 1 calc R U . D 1
H81B H 0.881682 0.226675 0.460386 0.124 Uiso 1 1 calc R U . D 1
H81C H 0.898058 0.138295 0.445914 0.124 Uiso 1 1 calc R U . D 1
C82 C 0.8195(2) 0.1527(3) 0.5190(2) 0.0505(9) Uani 1 1 d . . . . .
C83 C 0.7284(2) 0.1345(2) 0.46669(19) 0.0399(7) Uani 1 1 d . . . . .
C84 C 0.6527(2) 0.11971(19) 0.49471(18) 0.0362(7) Uani 1 1 d . . . . .
H84 H 0.658860 0.124435 0.546404 0.043 Uiso 1 1 calc R U . . .
C85 C 0.5691(2) 0.09835(18) 0.44920(17) 0.0339(6) Uani 1 1 d . . . . .
C86 C 0.5582(2) 0.08866(18) 0.37271(17) 0.0330(6) Uani 1 1 d . . . . .
C87 C 0.6324(2) 0.10873(19) 0.34331(18) 0.0357(7) Uani 1 1 d . . . . .
C88 C 0.7160(2) 0.1303(2) 0.39079(19) 0.0396(7) Uani 1 1 d . . . . .
H88 H 0.766339 0.142635 0.370615 0.048 Uiso 1 1 calc R U . . .
C89 C 0.4442(2) -0.02302(19) 0.31802(18) 0.0388(7) Uani 1 1 d . . . . .
H89A H 0.450718 -0.038564 0.367005 0.047 Uiso 1 1 calc R U . . .
H89B H 0.480545 -0.050517 0.290326 0.047 Uiso 1 1 calc R U . . .
C90 C 0.3481(2) -0.04802(19) 0.27701(18) 0.0384(7) Uani 1 1 d . . . . .
C91 C 0.2473(2) -0.0277(2) 0.16580(18) 0.0390(7) Uani 1 1 d . . . . .
C92 C 0.1709(2) -0.0769(2) 0.1762(2) 0.0452(8) Uani 1 1 d . . . . .
H92 H 0.173066 -0.099068 0.219602 0.054 Uiso 1 1 calc R U . . .
C93 C 0.0927(2) -0.0931(2) 0.1231(2) 0.0498(9) Uani 1 1 d . . . . .
H93 H 0.041521 -0.126489 0.130555 0.060 Uiso 1 1 calc R U . . .
C94 C 0.0879(2) -0.0615(2) 0.0595(2) 0.0494(8) Uani 1 1 d . . . . .
H94 H 0.033827 -0.073180 0.023624 0.059 Uiso 1 1 calc R U . . .
C95 C 0.1620(2) -0.0129(2) 0.04840(19) 0.0435(8) Uani 1 1 d . . . . .
C96 C 0.2429(2) 0.0056(2) 0.10131(18) 0.0395(7) Uani 1 1 d . . . . .
C97 C 0.3213(2) 0.05669(19) 0.08599(18) 0.0382(7) Uani 1 1 d . . . . .
C98 C 0.3110(2) 0.0896(2) 0.01650(18) 0.0405(7) Uani 1 1 d . . . . .
C99 C 0.2307(3) 0.0715(2) -0.03497(19) 0.0455(8) Uani 1 1 d . . . . .
C100 C 0.1538(3) 0.0168(2) -0.0226(2) 0.0482(8) Uani 1 1 d . . . . .
C101 C 0.2230(3) 0.1040(3) -0.0992(2) 0.0533(9) Uani 1 1 d . . . . .
H101 H 0.167943 0.092228 -0.133907 0.064 Uiso 1 1 calc R U . . .
C102 C 0.2954(3) 0.1529(3) -0.1120(2) 0.0539(9) Uani 1 1 d . . . . .
H102 H 0.290071 0.174945 -0.155547 0.065 Uiso 1 1 calc R U . . .
C103 C 0.3760(3) 0.1702(2) -0.0618(2) 0.0500(9) Uani 1 1 d . . . . .
H103 H 0.425889 0.203317 -0.071384 0.060 Uiso 1 1 calc R U . . .
C104 C 0.3842(2) 0.1392(2) 0.00269(19) 0.0433(8) Uani 1 1 d . . . . .
H104 H 0.439366 0.151648 0.037313 0.052 Uiso 1 1 calc R U . . .
C105 C 0.3237(4) 0.0961(3) 0.6311(4) 0.0903(18) Uani 1 1 d . . . . .
H10A H 0.373127 0.080153 0.613221 0.135 Uiso 1 1 calc R U . . .
H10B H 0.271380 0.084020 0.590361 0.135 Uiso 1 1 calc R U . . .
H10C H 0.310840 0.066757 0.669914 0.135 Uiso 1 1 calc R U . . .
C106 C 0.3478(3) 0.1841(2) 0.6616(2) 0.0512(9) Uani 1 1 d . . . . .
C107 C 0.3182(3) 0.2348(3) 0.6181(2) 0.0539(10) Uani 1 1 d . . . . .
H107 H 0.282425 0.213873 0.569995 0.065 Uiso 1 1 calc R U . . .
C108 C 0.3403(3) 0.3177(3) 0.6440(3) 0.0692(14) Uani 1 1 d . . . . .
H108 H 0.319555 0.352761 0.613849 0.083 Uiso 1 1 calc R U . . .
C109 C 0.3922(4) 0.3469(3) 0.7132(3) 0.0779(16) Uani 1 1 d . . . . .
H109 H 0.407936 0.402663 0.731874 0.093 Uiso 1 1 calc R U . . .
C110 C 0.4210(4) 0.2951(4) 0.7552(3) 0.0789(16) Uani 1 1 d . . . . .
H110 H 0.457517 0.315486 0.803044 0.095 Uiso 1 1 calc R U . . .
C111 C 0.3993(3) 0.2167(3) 0.7310(3) 0.0627(12) Uani 1 1 d . . . . .
H111 H 0.419798 0.182552 0.762215 0.075 Uiso 1 1 calc R U . . .
C112 C 1.0936(8) 0.2819(8) 0.6835(6) 0.087(4) Uani 0.5 1 d D . P E 1
H11C H 1.078422 0.291614 0.633124 0.130 Uiso 0.5 1 calc R U P E 1
H11D H 1.155411 0.307977 0.706057 0.130 Uiso 0.5 1 calc R U P E 1
H11E H 1.055254 0.303461 0.712366 0.130 Uiso 0.5 1 calc R U P E 1
C113 C 1.0808(6) 0.1941(7) 0.6820(5) 0.062(3) Uani 0.5 1 d D . P E 1
C114 C 1.0532(8) 0.1610(9) 0.7358(6) 0.058(3) Uani 0.5 1 d D . P E 1
H114 H 1.041285 0.193513 0.775966 0.069 Uiso 0.5 1 calc R U P E 1
C115 C 1.0422(8) 0.0806(7) 0.7334(6) 0.061(3) Uani 0.5 1 d D . P E 1
H115 H 1.024274 0.056809 0.772036 0.073 Uiso 0.5 1 calc R U P E 1
C116 C 1.0581(6) 0.0347(8) 0.6726(5) 0.070(3) Uani 0.5 1 d D . P E 1
H116 H 1.051900 -0.021144 0.669725 0.084 Uiso 0.5 1 calc R U P E 1
C117 C 1.0825(6) 0.0696(9) 0.6172(5) 0.071(3) Uani 0.5 1 d . . P E 1
H117 H 1.090161 0.037767 0.574650 0.086 Uiso 0.5 1 calc R U P E 1
C118 C 1.0957(8) 0.1495(9) 0.6227(6) 0.055(3) Uani 0.5 1 d D U P E 1
H118 H 1.115428 0.174223 0.585238 0.066 Uiso 0.5 1 calc R U P E 1
C119 C 1.064(3) 0.3251(16) 0.6903(19) 0.103(11) Uani 0.2 1 d D U P F 2
H11F H 1.122383 0.355678 0.688393 0.155 Uiso 0.2 1 calc R U P F 2
H11G H 1.047824 0.347321 0.735039 0.155 Uiso 0.2 1 calc R U P F 2
H11H H 1.020264 0.328214 0.646994 0.155 Uiso 0.2 1 calc R U P F 2
C120 C 1.0686(16) 0.2376(16) 0.6910(12) 0.057(6) Uani 0.2 1 d D U P F 2
C121 C 1.0968(15) 0.1990(16) 0.6346(14) 0.059(6) Uani 0.2 1 d D U P F 2
H121 H 1.117295 0.228353 0.600100 0.071 Uiso 0.2 1 calc R U P F 2
C122 C 1.096(2) 0.1185(16) 0.6262(16) 0.047(7) Uani 0.2 1 d D U P F 2
H122 H 1.110718 0.090015 0.584994 0.056 Uiso 0.2 1 calc R U P F 2
C123 C 1.0735(17) 0.0832(15) 0.6828(12) 0.066(7) Uani 0.2 1 d D U P F 2
H123 H 1.082704 0.031222 0.685769 0.079 Uiso 0.2 1 calc R U P F 2
C124 C 1.0378(16) 0.1206(15) 0.7353(10) 0.035(5) Uani 0.2 1 d D . P F 2
H124 H 1.015475 0.090852 0.768860 0.042 Uiso 0.2 1 calc R U P F 2
C125 C 1.0331(18) 0.1994(15) 0.7411(12) 0.089(14) Uani 0.2 1 d D . P F 2
H125 H 1.007465 0.225147 0.776622 0.107 Uiso 0.2 1 calc R U P F 2
C29A C 0.8450(15) 0.4177(16) 0.5266(11) 0.081(7) Uani 0.3 1 d . . P A 2
H29D H 0.814807 0.388105 0.558439 0.121 Uiso 0.3 1 calc R U P A 2
H29E H 0.908637 0.432500 0.548146 0.121 Uiso 0.3 1 calc R U P A 2
H29F H 0.833878 0.384238 0.477816 0.121 Uiso 0.3 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C9 S1 C33 95.92(14) . . ?
C8 O1 C11 117.6(2) . . ?
C12 N1 C13 126.8(3) . . ?
C12 N1 H1 116.6 . . ?
C13 N1 H1 116.6 . . ?
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 103.89(15) . . ?
C38 N2 C39 129.2(3) . . ?
C38 N2 H2 115.4 . . ?
C39 N2 H2 115.4 . . ?
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 102.06(14) . . ?
C64 N3 C65 128.8(3) . . ?
C64 N3 H3 115.6 . . ?
C65 N3 H3 115.6 . . ?
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 . . ?
C7 S4 C87 99.31(15) . . ?
C90 N4 C91 128.5(3) . . ?
C90 N4 H4 115.8 . . ?
C91 N4 H4 115.8 . . ?
C1 C4 C2 108.7(3) . . ?
C1 C4 C3 108.5(3) . . ?
C2 C4 C3 108.7(3) . . ?
C1 C4 C5 110.7(3) . . ?
C2 C4 C5 112.0(3) . . ?
C3 C4 C5 108.2(3) . . ?
C34 O5 C37 111.8(2) . . ?
C10 C5 C6 117.4(3) . . ?
C10 C5 C4 123.0(3) . . ?
C6 C5 C4 119.6(3) . . ?
C7 C6 C5 122.3(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 S4 119.1(3) . . ?
C8 C7 S4 121.8(2) . . ?
O1 C8 C9 118.4(3) . . ?
O1 C8 C7 122.4(3) . . ?
C9 C8 C7 118.8(3) . . ?
C60 O9 C63 111.7(2) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 S1 119.6(2) . . ?
C10 C9 S1 119.8(3) . . ?
C5 C10 C9 121.3(3) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O1 C11 C12 110.6(2) . . ?
O1 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 N1 125.3(3) . . ?
O2 C12 C11 117.9(3) . . ?
N1 C12 C11 116.8(3) . . ?
C86 O13 C89 112.0(2) . . ?
N1 C13 C14 121.0(3) . . ?
N1 C13 C18 120.1(3) . . ?
C14 C13 C18 118.9(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 C22 116.7(3) . . ?
C18 C17 C22 121.6(3) . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C19 119.5(3) . . ?
C13 C18 C19 122.1(3) . . ?
O3 C19 C18 122.6(3) . . ?
O3 C19 C20 118.6(3) . . ?
C18 C19 C20 118.8(3) . . ?
C26 C20 C21 119.4(3) . . ?
C26 C20 C19 119.3(3) . . ?
C21 C20 C19 121.3(3) . . ?
C23 C21 C20 119.3(3) . . ?
C23 C21 C22 120.4(3) . . ?
C20 C21 C22 120.3(3) . . ?
O4 C22 C21 120.8(3) . . ?
O4 C22 C17 120.8(3) . . ?
C21 C22 C17 118.4(3) . . ?
C24 C23 C21 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C21 C23 H23 119.6 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C20 C26 C25 120.6(3) . . ?
C20 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
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 . . ?
C28 C30 C29 115.8(5) . . ?
C28 C30 C31 112.4(3) . . ?
C29 C30 C31 109.3(4) . . ?
C28 C30 C27 106.7(4) . . ?
C29 C30 C27 103.1(5) . . ?
C31 C30 C27 108.9(3) . . ?
C28 C30 C29A 91.8(7) . . ?
C31 C30 C29A 103.3(9) . . ?
C27 C30 C29A 132.4(10) . . ?
C32 C31 C36 117.7(3) . . ?
C32 C31 C30 119.0(3) . . ?
C36 C31 C30 123.3(3) . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 S1 119.3(3) . . ?
C34 C33 S1 121.3(3) . . ?
O5 C34 C35 119.7(3) . . ?
O5 C34 C33 120.8(3) . . ?
C35 C34 C33 119.4(3) . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 S2 120.4(3) . . ?
C36 C35 S2 119.4(3) . . ?
C31 C36 C35 121.4(3) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O5 C37 C38 108.4(3) . . ?
O5 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O5 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O6 C38 N2 125.4(3) . . ?
O6 C38 C37 123.1(3) . . ?
N2 C38 C37 111.4(3) . . ?
N2 C39 C40 121.8(3) . . ?
N2 C39 C44 118.5(3) . . ?
C40 C39 C44 119.7(3) . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.9(3) . . ?
C42 C43 C48 117.3(3) . . ?
C44 C43 C48 121.7(3) . . ?
C43 C44 C39 118.5(3) . . ?
C43 C44 C45 119.6(3) . . ?
C39 C44 C45 121.9(3) . . ?
O7 C45 C46 118.5(3) . . ?
O7 C45 C44 123.0(3) . . ?
C46 C45 C44 118.5(3) . . ?
C47 C46 C52 119.9(3) . . ?
C47 C46 C45 121.5(3) . . ?
C52 C46 C45 118.6(3) . . ?
C46 C47 C49 120.0(3) . . ?
C46 C47 C48 121.0(3) . . ?
C49 C47 C48 119.0(3) . . ?
O8 C48 C47 121.4(3) . . ?
O8 C48 C43 121.3(3) . . ?
C47 C48 C43 117.3(3) . . ?
C50 C49 C47 119.5(3) . . ?
C50 C49 H49 120.3 . . ?
C47 C49 H49 120.3 . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.4(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C46 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C46 C52 H52 120.2 . . ?
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 . . ?
C54 C56 C55 109.0(3) . . ?
C54 C56 C53 108.2(3) . . ?
C55 C56 C53 108.7(3) . . ?
C54 C56 C57 111.7(3) . . ?
C55 C56 C57 107.9(3) . . ?
C53 C56 C57 111.3(3) . . ?
C62 C57 C58 117.3(3) . . ?
C62 C57 C56 122.3(3) . . ?
C58 C57 C56 120.4(3) . . ?
C57 C58 C59 122.0(3) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 S3 118.6(2) . . ?
C60 C59 S3 121.2(2) . . ?
O9 C60 C61 120.3(3) . . ?
O9 C60 C59 121.2(3) . . ?
C61 C60 C59 118.6(3) . . ?
C60 C61 C62 120.2(3) . . ?
C60 C61 S2 120.1(2) . . ?
C62 C61 S2 119.3(2) . . ?
C57 C62 C61 121.4(3) . . ?
C57 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
O9 C63 C64 108.7(3) . . ?
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 124.4(3) . . ?
O10 C64 C63 122.8(3) . . ?
N3 C64 C63 112.7(3) . . ?
N3 C65 C66 121.2(3) . . ?
N3 C65 C70 119.4(3) . . ?
C66 C65 C70 119.4(3) . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 121.1(4) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C69 C68 C67 119.5(3) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C68 C69 C70 120.9(3) . . ?
C68 C69 C74 117.3(3) . . ?
C70 C69 C74 121.8(3) . . ?
C69 C70 C65 118.7(3) . . ?
C69 C70 C71 119.3(3) . . ?
C65 C70 C71 122.1(3) . . ?
O11 C71 C70 123.1(3) . . ?
O11 C71 C72 118.3(3) . . ?
C70 C71 C72 118.6(3) . . ?
C73 C72 C78 119.1(3) . . ?
C73 C72 C71 121.9(3) . . ?
C78 C72 C71 119.0(3) . . ?
C72 C73 C75 120.1(3) . . ?
C72 C73 C74 120.2(3) . . ?
C75 C73 C74 119.7(3) . . ?
O12 C74 C73 120.9(3) . . ?
O12 C74 C69 120.8(3) . . ?
C73 C74 C69 118.3(3) . . ?
C76 C75 C73 120.3(3) . . ?
C76 C75 H75 119.9 . . ?
C73 C75 H75 119.9 . . ?
C75 C76 C77 119.8(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C78 C77 C76 120.2(4) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C72 120.5(4) . . ?
C77 C78 H78 119.8 . . ?
C72 C78 H78 119.8 . . ?
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 . . ?
C81 C82 C80 111.7(4) . . ?
C81 C82 C83 113.2(3) . . ?
C80 C82 C83 109.1(3) . . ?
C81 C82 C79 107.4(4) . . ?
C80 C82 C79 105.0(4) . . ?
C83 C82 C79 110.1(3) . . ?
C88 C83 C84 117.1(3) . . ?
C88 C83 C82 123.4(3) . . ?
C84 C83 C82 119.6(3) . . ?
C85 C84 C83 121.7(3) . . ?
C85 C84 H84 119.2 . . ?
C83 C84 H84 119.2 . . ?
C84 C85 C86 120.3(3) . . ?
C84 C85 S3 118.3(2) . . ?
C86 C85 S3 121.3(2) . . ?
O13 C86 C85 120.4(3) . . ?
O13 C86 C87 120.4(3) . . ?
C85 C86 C87 119.2(3) . . ?
C88 C87 C86 118.8(3) . . ?
C88 C87 S4 121.2(3) . . ?
C86 C87 S4 120.0(2) . . ?
C83 C88 C87 122.6(3) . . ?
C83 C88 H88 118.7 . . ?
C87 C88 H88 118.7 . . ?
O13 C89 C90 110.0(3) . . ?
O13 C89 H89A 109.7 . . ?
C90 C89 H89A 109.7 . . ?
O13 C89 H89B 109.7 . . ?
C90 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
O14 C90 N4 126.1(3) . . ?
O14 C90 C89 119.1(3) . . ?
N4 C90 C89 114.6(3) . . ?
N4 C91 C92 120.6(3) . . ?
N4 C91 C96 120.1(3) . . ?
C92 C91 C96 119.3(3) . . ?
C93 C92 C91 120.1(4) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C94 C93 C92 121.0(4) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C95 C94 C93 119.8(3) . . ?
C95 C94 H94 120.1 . . ?
C93 C94 H94 120.1 . . ?
C94 C95 C96 121.0(3) . . ?
C94 C95 C100 117.4(3) . . ?
C96 C95 C100 121.6(3) . . ?
C95 C96 C91 118.7(3) . . ?
C95 C96 C97 119.0(3) . . ?
C91 C96 C97 122.3(3) . . ?
O15 C97 C96 122.5(3) . . ?
O15 C97 C98 118.5(3) . . ?
C96 C97 C98 118.9(3) . . ?
C99 C98 C104 119.4(3) . . ?
C99 C98 C97 121.6(3) . . ?
C104 C98 C97 119.0(3) . . ?
C98 C99 C101 120.2(4) . . ?
C98 C99 C100 120.0(3) . . ?
C101 C99 C100 119.8(3) . . ?
O16 C100 C99 120.8(3) . . ?
O16 C100 C95 120.5(4) . . ?
C99 C100 C95 118.7(3) . . ?
C102 C101 C99 119.9(4) . . ?
C102 C101 H101 120.0 . . ?
C99 C101 H101 120.0 . . ?
C101 C102 C103 120.4(4) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C102 C103 C104 120.2(4) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C103 C104 C98 119.9(3) . . ?
C103 C104 H104 120.0 . . ?
C98 C104 H104 120.0 . . ?
C106 C105 H10A 109.5 . . ?
C106 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C106 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C107 C106 C111 118.0(4) . . ?
C107 C106 C105 118.7(4) . . ?
C111 C106 C105 123.3(4) . . ?
C106 C107 C108 120.6(4) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C109 C108 C107 119.0(4) . . ?
C109 C108 H108 120.5 . . ?
C107 C108 H108 120.5 . . ?
C110 C109 C108 119.2(5) . . ?
C110 C109 H109 120.4 . . ?
C108 C109 H109 120.4 . . ?
C111 C110 C109 121.8(5) . . ?
C111 C110 H110 119.1 . . ?
C109 C110 H110 119.1 . . ?
C110 C111 C106 121.4(4) . . ?
C110 C111 H111 119.3 . . ?
C106 C111 H111 119.3 . . ?
C113 C112 H11C 109.5 . . ?
C113 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C113 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C114 C113 C118 121.6(12) . . ?
C114 C113 C112 121.4(11) . . ?
C118 C113 C112 117.0(10) . . ?
C113 C114 C115 120.4(13) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C114 C115 C116 118.0(13) . . ?
C114 C115 H115 121.0 . . ?
C116 C115 H115 121.0 . . ?
C117 C116 C115 120.2(13) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C118 C117 C116 120.1(11) . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C118 C113 119.6(12) . . ?
C117 C118 H118 120.2 . . ?
C113 C118 H118 120.2 . . ?
C120 C119 H11F 109.5 . . ?
C120 C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C120 C119 H11H 109.5 . . ?
H11F C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C121 C120 C125 123(3) . . ?
C121 C120 C119 117(2) . . ?
C125 C120 C119 119(2) . . ?
C120 C121 C122 122(3) . . ?
C120 C121 H121 118.9 . . ?
C122 C121 H121 118.9 . . ?
C123 C122 C121 114(3) . . ?
C123 C122 H122 122.9 . . ?
C121 C122 H122 122.9 . . ?
C124 C123 C122 122(2) . . ?
C124 C123 H123 118.8 . . ?
C122 C123 H123 118.8 . . ?
C125 C124 C123 123(2) . . ?
C125 C124 H124 118.7 . . ?
C123 C124 H124 118.7 . . ?
C124 C125 C120 114(2) . . ?
C124 C125 H125 122.9 . . ?
C120 C125 H125 122.9 . . ?
C30 C29A H29D 109.5 . . ?
C30 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C30 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 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
S1 C9 1.788(3) . ?
S1 C33 1.791(3) . ?
O1 C8 1.377(4) . ?
O1 C11 1.434(4) . ?
N1 C12 1.370(4) . ?
N1 C13 1.399(4) . ?
N1 H1 0.8800 . ?
C1 C4 1.524(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
S2 C61 1.774(3) . ?
S2 C35 1.784(4) . ?
O2 C12 1.214(4) . ?
N2 C38 1.361(4) . ?
N2 C39 1.390(4) . ?
N2 H2 0.8800 . ?
C2 C4 1.534(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S3 C59 1.776(3) . ?
S3 C85 1.787(3) . ?
O3 C19 1.231(4) . ?
N3 C64 1.364(4) . ?
N3 C65 1.400(4) . ?
N3 H3 0.8800 . ?
C3 C4 1.546(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
S4 C7 1.791(3) . ?
S4 C87 1.796(3) . ?
O4 C22 1.227(4) . ?
N4 C90 1.359(4) . ?
N4 C91 1.401(4) . ?
N4 H4 0.8800 . ?
C4 C5 1.545(5) . ?
O5 C34 1.381(4) . ?
O5 C37 1.423(4) . ?
C5 C10 1.383(5) . ?
C5 C6 1.399(5) . ?
O6 C38 1.209(4) . ?
C6 C7 1.397(5) . ?
C6 H6 0.9500 . ?
O7 C45 1.235(4) . ?
C7 C8 1.402(5) . ?
O8 C48 1.218(4) . ?
C8 C9 1.389(5) . ?
O9 C60 1.379(4) . ?
O9 C63 1.433(4) . ?
C9 C10 1.403(5) . ?
O10 C64 1.202(5) . ?
C10 H10 0.9500 . ?
O11 C71 1.230(4) . ?
C11 C12 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C74 1.225(4) . ?
O13 C86 1.388(4) . ?
O13 C89 1.434(4) . ?
C13 C14 1.405(5) . ?
C13 C18 1.424(4) . ?
O14 C90 1.220(4) . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
O15 C97 1.234(4) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
O16 C100 1.229(5) . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(4) . ?
C17 C22 1.492(5) . ?
C18 C19 1.480(4) . ?
C19 C20 1.492(4) . ?
C20 C26 1.391(5) . ?
C20 C21 1.406(5) . ?
C21 C23 1.395(5) . ?
C21 C22 1.472(5) . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.551(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.511(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.537(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.541(5) . ?
C30 C29A 1.66(2) . ?
C31 C32 1.384(5) . ?
C31 C36 1.390(5) . ?
C32 C33 1.391(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(5) . ?
C34 C35 1.388(5) . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.514(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.403(5) . ?
C39 C44 1.413(4) . ?
C40 C41 1.382(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.413(4) . ?
C43 C48 1.494(4) . ?
C44 C45 1.483(5) . ?
C45 C46 1.483(4) . ?
C46 C47 1.390(5) . ?
C46 C52 1.396(5) . ?
C47 C49 1.400(5) . ?
C47 C48 1.482(5) . ?
C49 C50 1.386(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.535(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.531(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.534(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.540(4) . ?
C57 C62 1.388(5) . ?
C57 C58 1.389(4) . ?
C58 C59 1.393(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(4) . ?
C60 C61 1.389(4) . ?
C61 C62 1.405(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.515(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 C66 1.402(5) . ?
C65 C70 1.417(5) . ?
C66 C67 1.378(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.386(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.412(5) . ?
C69 C74 1.494(5) . ?
C70 C71 1.480(5) . ?
C71 C72 1.493(5) . ?
C72 C73 1.392(5) . ?
C72 C78 1.401(5) . ?
C73 C75 1.402(5) . ?
C73 C74 1.476(5) . ?
C75 C76 1.374(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.402(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.379(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C82 1.579(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.517(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.500(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.528(5) . ?
C83 C88 1.395(5) . ?
C83 C84 1.397(5) . ?
C84 C85 1.381(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.400(4) . ?
C86 C87 1.400(4) . ?
C87 C88 1.396(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.516(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 C92 1.408(5) . ?
C91 C96 1.413(5) . ?
C92 C93 1.385(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.382(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.380(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.413(5) . ?
C95 C100 1.493(5) . ?
C96 C97 1.485(5) . ?
C97 C98 1.494(5) . ?
C98 C99 1.392(5) . ?
C98 C104 1.399(5) . ?
C99 C101 1.400(5) . ?
C99 C100 1.475(6) . ?
C101 C102 1.375(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.385(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.390(5) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C106 1.504(7) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 C107 1.372(6) . ?
C106 C111 1.377(6) . ?
C107 C108 1.407(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.369(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.365(8) . ?
C109 H109 0.9500 . ?
C110 C111 1.329(8) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.497(10) . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 C114 1.339(14) . ?
C113 C118 1.353(10) . ?
C114 C115 1.368(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.394(9) . ?
C115 H115 0.9500 . ?
C116 C117 1.362(16) . ?
C116 H116 0.9500 . ?
C117 C118 1.351(18) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.537(12) . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C120 C121 1.369(12) . ?
C120 C125 1.376(12) . ?
C121 C122 1.385(12) . ?
C121 H121 0.9500 . ?
C122 C123 1.377(12) . ?
C122 H122 0.9500 . ?
C123 C124 1.376(11) . ?
C123 H123 0.9500 . ?
C124 C125 1.375(11) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
