# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2345274'
loop_
_audit_author_name
_audit_author_address
'Aidar Gubaidullin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'thiacalix[4]arene derivatives'
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H66 N2 O6 S4'
_chemical_formula_sum            'C58 H66 N2 O6 S4'
_chemical_formula_weight         1015.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.2827(8)
_cell_length_b                   13.3684(9)
_cell_length_c                   16.9340(10)
_cell_angle_alpha                99.331(4)
_cell_angle_beta                 90.112(4)
_cell_angle_gamma                94.896(4)
_cell_volume                     2733.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5524
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.01

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_T_max  0.7115
_exptl_absorpt_process_details   
;
Data were corrected for absorption effects using 
the multi-scan method (G.M. Sheldrick (1998a). 
SADABS v.2.01, Bruker.Siemens Area Detector Absorption 
Correction Program. Bruker AXS. Madison. Wisconsin. USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus I\mS DIAMOND Mo X-ray tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_detector                 'area detector PHOTON III'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56112
_diffrn_reflns_av_unetI/netI     0.1634
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         28.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13467
_reflns_number_gt                6864
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13467
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C2 C 0.0643(3) -0.1729(2) 0.24204(17) 0.0178(7) Uani 1 1 d . . . . .
C3 C 0.1226(3) -0.2309(2) 0.18326(18) 0.0205(7) Uani 1 1 d . . . . .
H3 H 0.1491 -0.2903 0.1944 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1424(3) -0.2027(2) 0.10849(18) 0.0197(7) Uani 1 1 d . . . . .
C5 C 0.0986(2) -0.1147(2) 0.09357(18) 0.0191(7) Uani 1 1 d . . . . .
H5 H 0.1096 -0.0947 0.0439 0.023 Uiso 1 1 calc R U . . .
C6 C 0.0392(3) -0.0561(2) 0.15015(18) 0.0169(7) Uani 1 1 d . . . . .
C7 C 0.0230(2) -0.0851(2) 0.22513(18) 0.0170(7) Uani 1 1 d . . . . .
C9 C 0.0857(2) 0.1456(2) 0.13106(18) 0.0170(7) Uani 1 1 d . . . . .
C10 C 0.1277(3) 0.1751(2) 0.06095(18) 0.0195(7) Uani 1 1 d . . . . .
H10 H 0.0995 0.1414 0.0119 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2098(3) 0.2527(2) 0.06217(18) 0.0192(7) Uani 1 1 d . . . . .
C12 C 0.2489(3) 0.3019(2) 0.13785(18) 0.0193(7) Uani 1 1 d . . . . .
H12 H 0.3028 0.3557 0.1406 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2103(3) 0.2734(2) 0.20869(18) 0.0183(7) Uani 1 1 d . . . . .
C14 C 0.1274(3) 0.1951(2) 0.20549(18) 0.0166(7) Uani 1 1 d . . . . .
C16 C 0.3365(2) 0.2240(2) 0.32141(17) 0.0168(7) Uani 1 1 d . . . . .
C17 C 0.3900(3) 0.1660(2) 0.26101(18) 0.0204(7) Uani 1 1 d . . . . .
H17 H 0.3977 0.1878 0.2118 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4331(3) 0.0750(2) 0.27172(18) 0.0185(7) Uani 1 1 d . . . . .
C19 C 0.4203(3) 0.0447(2) 0.34583(18) 0.0190(7) Uani 1 1 d . . . . .
H19 H 0.4468 -0.0159 0.3543 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3682(3) 0.1034(2) 0.40817(17) 0.0184(7) Uani 1 1 d . . . . .
C21 C 0.3291(2) 0.1949(2) 0.39682(17) 0.0157(7) Uani 1 1 d . . . . .
C23 C 0.2945(3) -0.0677(2) 0.46435(17) 0.0171(7) Uani 1 1 d . . . . .
C24 C 0.3471(3) -0.1483(2) 0.48364(17) 0.0197(7) Uani 1 1 d . . . . .
H24 H 0.4110 -0.1343 0.5144 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3079(3) -0.2497(2) 0.45865(17) 0.0183(7) Uani 1 1 d . . . . .
C26 C 0.2143(3) -0.2671(2) 0.41012(17) 0.0189(7) Uani 1 1 d . . . . .
H26 H 0.1874 -0.3337 0.3906 0.023 Uiso 1 1 calc R U . . .
C27 C 0.1595(3) -0.1870(2) 0.38989(17) 0.0185(7) Uani 1 1 d . . . . .
C28 C 0.1971(3) -0.0871(2) 0.41938(17) 0.0175(7) Uani 1 1 d . . . . .
C29 C 0.2013(3) -0.2711(2) 0.04366(19) 0.0245(8) Uani 1 1 d . . . . .
C30 C 0.2991(3) -0.3135(3) 0.0791(2) 0.0325(9) Uani 1 1 d . . . . .
H301 H 0.3351 -0.3552 0.0373 0.049 Uiso 1 1 calc R U . . .
H302 H 0.2740 -0.3538 0.1186 0.049 Uiso 1 1 calc R U . . .
H303 H 0.3494 -0.2583 0.1036 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2424(3) -0.2144(3) -0.02281(19) 0.0355(10) Uani 1 1 d . . . . .
H311 H 0.2855 -0.2572 -0.0590 0.053 Uiso 1 1 calc R U . . .
H312 H 0.2865 -0.1537 -0.0001 0.053 Uiso 1 1 calc R U . . .
H313 H 0.1812 -0.1965 -0.0513 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1189(3) -0.3595(3) 0.0073(2) 0.0395(10) Uani 1 1 d . . . . .
H321 H 0.0956 -0.3987 0.0479 0.059 Uiso 1 1 calc R U . . .
H322 H 0.1528 -0.4021 -0.0351 0.059 Uiso 1 1 calc R U . . .
H323 H 0.0568 -0.3329 -0.0137 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2625(3) 0.2833(2) -0.01342(18) 0.0214(8) Uani 1 1 d . . . . .
C34 C 0.2134(3) 0.2181(3) -0.08963(19) 0.0306(9) Uani 1 1 d . . . . .
H341 H 0.2244 0.1480 -0.0890 0.046 Uiso 1 1 calc R U . . .
H342 H 0.2484 0.2396 -0.1354 0.046 Uiso 1 1 calc R U . . .
H343 H 0.1365 0.2257 -0.0924 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3859(3) 0.2693(3) -0.0098(2) 0.0327(9) Uani 1 1 d . . . . .
H351 H 0.4196 0.2843 -0.0581 0.049 Uiso 1 1 calc R U . . .
H352 H 0.3957 0.2002 -0.0042 0.049 Uiso 1 1 calc R U . . .
H353 H 0.4191 0.3145 0.0353 0.049 Uiso 1 1 calc R U . . .
C36 C 0.2467(3) 0.3946(3) -0.0165(2) 0.0351(9) Uani 1 1 d . . . . .
H361 H 0.1700 0.4032 -0.0190 0.053 Uiso 1 1 calc R U . . .
H362 H 0.2815 0.4141 -0.0630 0.053 Uiso 1 1 calc R U . . .
H363 H 0.2786 0.4365 0.0307 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4911(3) 0.0142(2) 0.20158(19) 0.0228(8) Uani 1 1 d . . . . .
C38 C 0.5935(3) 0.0775(3) 0.1817(2) 0.0341(9) Uani 1 1 d . . . . .
H381 H 0.6416 0.0924 0.2276 0.051 Uiso 1 1 calc R U . . .
H382 H 0.5734 0.1399 0.1670 0.051 Uiso 1 1 calc R U . . .
H383 H 0.6300 0.0400 0.1379 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4138(3) -0.0102(3) 0.1289(2) 0.0359(10) Uani 1 1 d . . . . .
H391 H 0.4491 -0.0496 0.0855 0.054 Uiso 1 1 calc R U . . .
H392 H 0.3951 0.0521 0.1131 0.054 Uiso 1 1 calc R U . . .
H393 H 0.3486 -0.0482 0.1425 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5247(3) -0.0855(2) 0.2227(2) 0.0329(9) Uani 1 1 d . . . . .
H401 H 0.5584 -0.1228 0.1773 0.049 Uiso 1 1 calc R U . . .
H402 H 0.4613 -0.1252 0.2371 0.049 Uiso 1 1 calc R U . . .
H403 H 0.5757 -0.0713 0.2669 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3698(3) -0.3357(2) 0.48163(18) 0.0209(7) Uani 1 1 d . . . . .
C42 C 0.3938(3) -0.3175(3) 0.57209(19) 0.0261(8) Uani 1 1 d . . . . .
H421 H 0.3262 -0.3147 0.6005 0.039 Uiso 1 1 calc R U . . .
H422 H 0.4378 -0.2542 0.5868 0.039 Uiso 1 1 calc R U . . .
H423 H 0.4323 -0.3721 0.5856 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4779(3) -0.3385(3) 0.4364(2) 0.0296(9) Uani 1 1 d . . . . .
H431 H 0.4630 -0.3517 0.3798 0.044 Uiso 1 1 calc R U . . .
H432 H 0.5182 -0.3914 0.4509 0.044 Uiso 1 1 calc R U . . .
H433 H 0.5202 -0.2742 0.4501 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3050(3) -0.4395(2) 0.4597(2) 0.0282(8) Uani 1 1 d . . . . .
H441 H 0.2359 -0.4383 0.4861 0.042 Uiso 1 1 calc R U . . .
H442 H 0.3455 -0.4910 0.4763 0.042 Uiso 1 1 calc R U . . .
H443 H 0.2929 -0.4543 0.4028 0.042 Uiso 1 1 calc R U . . .
C45 C -0.1454(3) -0.0441(2) 0.28823(19) 0.0227(8) Uani 1 1 d . . . . .
H451 H -0.1631 -0.1101 0.3039 0.027 Uiso 1 1 calc R U . . .
H452 H -0.1786 -0.0443 0.2362 0.027 Uiso 1 1 calc R U . . .
C46 C -0.1869(3) 0.0383(2) 0.34906(19) 0.0250(8) Uani 1 1 d . . . . .
H461 H -0.2647 0.0237 0.3562 0.030 Uiso 1 1 calc R U . . .
H462 H -0.1502 0.0404 0.4001 0.030 Uiso 1 1 calc R U . . .
C47 C -0.1211(3) 0.2113(3) 0.36974(19) 0.0232(8) Uani 1 1 d . . . . .
H47 H -0.1070 0.2038 0.4224 0.028 Uiso 1 1 calc R U . . .
C48 C -0.0897(3) 0.3084(2) 0.34453(19) 0.0228(8) Uani 1 1 d . . . . .
C49 C -0.1065(3) 0.3230(3) 0.2645(2) 0.0272(8) Uani 1 1 d . . . . .
C50 C -0.0655(3) 0.4130(3) 0.2409(2) 0.0362(10) Uani 1 1 d . . . . .
H50 H -0.0762 0.4226 0.1883 0.043 Uiso 1 1 calc R U . . .
C51 C -0.0094(3) 0.4877(3) 0.2936(2) 0.0358(10) Uani 1 1 d . . . . .
H51 H 0.0187 0.5473 0.2765 0.043 Uiso 1 1 calc R U . . .
C52 C 0.0060(3) 0.4756(3) 0.3724(2) 0.0338(9) Uani 1 1 d . . . . .
H52 H 0.0431 0.5272 0.4084 0.041 Uiso 1 1 calc R U . . .
C53 C -0.0336(3) 0.3877(3) 0.3968(2) 0.0310(9) Uani 1 1 d . . . . .
H53 H -0.0230 0.3801 0.4498 0.037 Uiso 1 1 calc R U . . .
C54 C 0.1761(3) 0.2409(2) 0.47776(18) 0.0190(7) Uani 1 1 d . . . . .
H541 H 0.1646 0.1775 0.4988 0.023 Uiso 1 1 calc R U . . .
H542 H 0.1306 0.2362 0.4302 0.023 Uiso 1 1 calc R U . . .
C55 C 0.1494(3) 0.3288(2) 0.53941(17) 0.0197(7) Uani 1 1 d . . . . .
H551 H 0.1594 0.3912 0.5169 0.024 Uiso 1 1 calc R U . . .
H552 H 0.0733 0.3193 0.5541 0.024 Uiso 1 1 calc R U . . .
C56 C 0.2532(3) 0.4264(2) 0.64630(18) 0.0204(7) Uani 1 1 d . . . . .
H56 H 0.2297 0.4827 0.6276 0.024 Uiso 1 1 calc R U . . .
C57 C 0.3282(3) 0.4431(3) 0.71515(18) 0.0222(8) Uani 1 1 d . . . . .
C58 C 0.3731(3) 0.3599(3) 0.74060(19) 0.0228(8) Uani 1 1 d . . . . .
C59 C 0.4529(3) 0.3783(3) 0.80076(19) 0.0273(8) Uani 1 1 d . . . . .
H59 H 0.4860 0.3242 0.8159 0.033 Uiso 1 1 calc R U . . .
C60 C 0.4830(3) 0.4760(3) 0.8380(2) 0.0316(9) Uani 1 1 d . . . . .
H60 H 0.5349 0.4870 0.8792 0.038 Uiso 1 1 calc R U . . .
C61 C 0.4372(3) 0.5582(3) 0.8152(2) 0.0339(9) Uani 1 1 d . . . . .
H61 H 0.4577 0.6240 0.8410 0.041 Uiso 1 1 calc R U . . .
C62 C 0.3608(3) 0.5412(3) 0.7536(2) 0.0284(8) Uani 1 1 d . . . . .
H62 H 0.3306 0.5962 0.7375 0.034 Uiso 1 1 calc R U . . .
N46 N -0.1670(2) 0.1365(2) 0.32247(15) 0.0223(6) Uani 1 1 d . . . . .
N55 N 0.2188(2) 0.3380(2) 0.61091(14) 0.0200(6) Uani 1 1 d . . . . .
O7 O -0.02742(17) -0.02258(15) 0.28501(11) 0.0182(5) Uani 1 1 d . . . . .
O14 O 0.09244(19) 0.16696(17) 0.27533(12) 0.0210(5) Uani 1 1 d . . . . .
O21 O 0.28917(17) 0.26063(15) 0.45925(12) 0.0187(5) Uani 1 1 d . . . . .
O28 O 0.1435(2) -0.00576(17) 0.40636(14) 0.0226(6) Uani 1 1 d . . . . .
O49 O -0.1602(2) 0.2505(2) 0.21087(14) 0.0376(7) Uani 1 1 d . . . . .
O58 O 0.3440(2) 0.26325(18) 0.70662(14) 0.0291(6) Uani 1 1 d . . . . .
S1 S 0.03406(7) -0.21547(6) 0.33479(5) 0.0207(2) Uani 1 1 d . . . . .
S8 S -0.02497(7) 0.05007(6) 0.12591(5) 0.0185(2) Uani 1 1 d . . . . .
S15 S 0.27095(7) 0.33136(6) 0.30216(4) 0.0193(2) Uani 1 1 d . . . . .
S22 S 0.34768(7) 0.05931(6) 0.50139(4) 0.0195(2) Uani 1 1 d . . . . .
H58 H 0.302(3) 0.266(2) 0.668(2) 0.029 Uiso 1 1 d . U . . .
H14 H 0.041(3) 0.114(3) 0.260(2) 0.054(13) Uiso 1 1 d . . . . .
H49 H -0.173(4) 0.198(3) 0.234(3) 0.064(15) Uiso 1 1 d . . . . .
H28 H 0.092(3) -0.032(3) 0.381(2) 0.054(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C2 C7 1.387(4) . ?
C2 C3 1.397(4) . ?
C2 S1 1.785(3) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(4) . ?
C4 C29 1.535(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(4) . ?
C6 S8 1.784(3) . ?
C7 O7 1.388(3) . ?
C9 C10 1.397(4) . ?
C9 C14 1.399(4) . ?
C9 S8 1.776(3) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.406(4) . ?
C11 C33 1.534(4) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(4) . ?
C13 S15 1.778(3) . ?
C14 O14 1.358(3) . ?
C16 C17 1.383(4) . ?
C16 C21 1.395(4) . ?
C16 S15 1.779(3) . ?
C17 C18 1.404(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 C37 1.540(4) . ?
C19 C20 1.399(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(4) . ?
C20 S22 1.783(3) . ?
C21 O21 1.380(3) . ?
C23 C24 1.385(4) . ?
C23 C28 1.399(4) . ?
C23 S22 1.779(3) . ?
C24 C25 1.397(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(4) . ?
C25 C41 1.530(4) . ?
C26 C27 1.399(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(4) . ?
C27 S1 1.779(3) . ?
C28 O28 1.365(4) . ?
C29 C31 1.520(5) . ?
C29 C30 1.532(4) . ?
C29 C32 1.535(5) . ?
C30 H301 0.9600 . ?
C30 H302 0.9600 . ?
C30 H303 0.9600 . ?
C31 H311 0.9600 . ?
C31 H312 0.9600 . ?
C31 H313 0.9600 . ?
C32 H321 0.9600 . ?
C32 H322 0.9600 . ?
C32 H323 0.9600 . ?
C33 C36 1.526(4) . ?
C33 C34 1.527(4) . ?
C33 C35 1.546(5) . ?
C34 H341 0.9600 . ?
C34 H342 0.9600 . ?
C34 H343 0.9600 . ?
C35 H351 0.9600 . ?
C35 H352 0.9600 . ?
C35 H353 0.9600 . ?
C36 H361 0.9600 . ?
C36 H362 0.9600 . ?
C36 H363 0.9600 . ?
C37 C40 1.523(4) . ?
C37 C38 1.524(5) . ?
C37 C39 1.528(4) . ?
C38 H381 0.9600 . ?
C38 H382 0.9600 . ?
C38 H383 0.9600 . ?
C39 H391 0.9600 . ?
C39 H392 0.9600 . ?
C39 H393 0.9600 . ?
C40 H401 0.9600 . ?
C40 H402 0.9600 . ?
C40 H403 0.9600 . ?
C41 C44 1.530(4) . ?
C41 C42 1.535(4) . ?
C41 C43 1.535(5) . ?
C42 H421 0.9600 . ?
C42 H422 0.9600 . ?
C42 H423 0.9600 . ?
C43 H431 0.9600 . ?
C43 H432 0.9600 . ?
C43 H433 0.9600 . ?
C44 H441 0.9600 . ?
C44 H442 0.9600 . ?
C44 H443 0.9600 . ?
C45 O7 1.456(4) . ?
C45 C46 1.505(4) . ?
C45 H451 0.9700 . ?
C45 H452 0.9700 . ?
C46 N46 1.457(4) . ?
C46 H461 0.9700 . ?
C46 H462 0.9700 . ?
C47 N46 1.265(4) . ?
C47 C48 1.453(4) . ?
C47 H47 0.9300 . ?
C48 C53 1.396(4) . ?
C48 C49 1.417(4) . ?
C49 O49 1.342(4) . ?
C49 C50 1.384(5) . ?
C50 C51 1.364(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.385(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.360(5) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 O21 1.436(4) . ?
C54 C55 1.500(4) . ?
C54 H541 0.9700 . ?
C54 H542 0.9700 . ?
C55 N55 1.463(4) . ?
C55 H551 0.9700 . ?
C55 H552 0.9700 . ?
C56 N55 1.272(4) . ?
C56 C57 1.460(4) . ?
C56 H56 0.9300 . ?
C57 C62 1.391(4) . ?
C57 C58 1.409(4) . ?
C58 O58 1.345(4) . ?
C58 C59 1.390(4) . ?
C59 C60 1.375(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.384(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.379(5) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
O14 H14 0.91(4) . ?
O28 H28 0.78(4) . ?
O49 H49 0.86(4) . ?
O58 H58 0.84(3) . ?

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 C2 C3 119.0(3) . . ?
C7 C2 S1 120.1(2) . . ?
C3 C2 S1 120.7(2) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C29 121.9(3) . . ?
C3 C4 C29 120.9(3) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 S8 120.9(2) . . ?
C7 C6 S8 119.6(2) . . ?
C2 C7 O7 119.5(3) . . ?
C2 C7 C6 120.1(3) . . ?
O7 C7 C6 120.2(3) . . ?
C10 C9 C14 119.8(3) . . ?
C10 C9 S8 120.1(2) . . ?
C14 C9 S8 120.0(2) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 116.8(3) . . ?
C10 C11 C33 123.7(3) . . ?
C12 C11 C33 119.5(3) . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 S15 120.5(2) . . ?
C14 C13 S15 120.2(2) . . ?
O14 C14 C13 118.3(3) . . ?
O14 C14 C9 122.2(3) . . ?
C13 C14 C9 119.4(3) . . ?
C17 C16 C21 119.7(3) . . ?
C17 C16 S15 120.5(2) . . ?
C21 C16 S15 119.8(2) . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 117.5(3) . . ?
C19 C18 C37 123.4(3) . . ?
C17 C18 C37 119.1(3) . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 S22 119.7(2) . . ?
C19 C20 S22 120.1(2) . . ?
O21 C21 C20 121.8(3) . . ?
O21 C21 C16 118.9(3) . . ?
C20 C21 C16 119.2(3) . . ?
C24 C23 C28 119.6(3) . . ?
C24 C23 S22 119.6(2) . . ?
C28 C23 S22 120.8(2) . . ?
C23 C24 C25 122.5(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C24 116.7(3) . . ?
C26 C25 C41 123.0(3) . . ?
C24 C25 C41 120.2(3) . . ?
C25 C26 C27 121.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 S1 120.7(2) . . ?
C26 C27 S1 119.0(2) . . ?
O28 C28 C27 123.0(3) . . ?
O28 C28 C23 117.9(3) . . ?
C27 C28 C23 119.2(3) . . ?
C31 C29 C30 108.2(3) . . ?
C31 C29 C4 111.9(3) . . ?
C30 C29 C4 111.1(3) . . ?
C31 C29 C32 108.4(3) . . ?
C30 C29 C32 109.4(3) . . ?
C4 C29 C32 107.6(3) . . ?
C29 C30 H301 109.5 . . ?
C29 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C29 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
C29 C31 H311 109.5 . . ?
C29 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
C29 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
C29 C32 H321 109.5 . . ?
C29 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C29 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C36 C33 C34 108.7(3) . . ?
C36 C33 C11 109.6(3) . . ?
C34 C33 C11 112.1(3) . . ?
C36 C33 C35 109.5(3) . . ?
C34 C33 C35 108.6(3) . . ?
C11 C33 C35 108.3(3) . . ?
C33 C34 H341 109.5 . . ?
C33 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C33 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C33 C35 H351 109.5 . . ?
C33 C35 H352 109.5 . . ?
H351 C35 H352 109.5 . . ?
C33 C35 H353 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
C33 C36 H361 109.5 . . ?
C33 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C33 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C40 C37 C38 108.5(3) . . ?
C40 C37 C39 108.5(3) . . ?
C38 C37 C39 110.0(3) . . ?
C40 C37 C18 111.4(3) . . ?
C38 C37 C18 109.1(3) . . ?
C39 C37 C18 109.3(3) . . ?
C37 C38 H381 109.5 . . ?
C37 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C37 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C37 C39 H391 109.5 . . ?
C37 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C37 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
C37 C40 H401 109.5 . . ?
C37 C40 H402 109.5 . . ?
H401 C40 H402 109.5 . . ?
C37 C40 H403 109.5 . . ?
H401 C40 H403 109.5 . . ?
H402 C40 H403 109.5 . . ?
C44 C41 C25 112.0(3) . . ?
C44 C41 C42 108.1(3) . . ?
C25 C41 C42 110.5(3) . . ?
C44 C41 C43 108.4(3) . . ?
C25 C41 C43 108.5(3) . . ?
C42 C41 C43 109.4(3) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
O7 C45 C46 107.1(2) . . ?
O7 C45 H451 110.3 . . ?
C46 C45 H451 110.3 . . ?
O7 C45 H452 110.3 . . ?
C46 C45 H452 110.3 . . ?
H451 C45 H452 108.5 . . ?
N46 C46 C45 110.0(3) . . ?
N46 C46 H461 109.7 . . ?
C45 C46 H461 109.7 . . ?
N46 C46 H462 109.7 . . ?
C45 C46 H462 109.7 . . ?
H461 C46 H462 108.2 . . ?
N46 C47 C48 122.2(3) . . ?
N46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C53 C48 C49 117.7(3) . . ?
C53 C48 C47 120.8(3) . . ?
C49 C48 C47 121.2(3) . . ?
O49 C49 C50 119.4(3) . . ?
O49 C49 C48 121.2(3) . . ?
C50 C49 C48 119.4(3) . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C48 121.9(3) . . ?
C52 C53 H53 119.0 . . ?
C48 C53 H53 119.0 . . ?
O21 C54 C55 106.0(2) . . ?
O21 C54 H541 110.5 . . ?
C55 C54 H541 110.5 . . ?
O21 C54 H542 110.5 . . ?
C55 C54 H542 110.5 . . ?
H541 C54 H542 108.7 . . ?
N55 C55 C54 111.2(3) . . ?
N55 C55 H551 109.4 . . ?
C54 C55 H551 109.4 . . ?
N55 C55 H552 109.4 . . ?
C54 C55 H552 109.4 . . ?
H551 C55 H552 108.0 . . ?
N55 C56 C57 122.7(3) . . ?
N55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
C62 C57 C58 119.1(3) . . ?
C62 C57 C56 120.7(3) . . ?
C58 C57 C56 120.1(3) . . ?
O58 C58 C59 118.8(3) . . ?
O58 C58 C57 122.1(3) . . ?
C59 C58 C57 119.1(3) . . ?
C60 C59 C58 120.4(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 121.1(3) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C62 C61 C60 119.0(3) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C61 C62 C57 121.2(3) . . ?
C61 C62 H62 119.4 . . ?
C57 C62 H62 119.4 . . ?
C47 N46 C46 119.5(3) . . ?
C56 N55 C55 118.8(3) . . ?
C7 O7 C45 114.7(2) . . ?
C14 O14 H14 105(2) . . ?
C21 O21 C54 116.3(2) . . ?
C28 O28 H28 103(3) . . ?
C49 O49 H49 107(3) . . ?
C58 O58 H58 107(2) . . ?
C27 S1 C2 103.63(14) . . ?
C9 S8 C6 102.61(14) . . ?
C13 S15 C16 96.65(14) . . ?
C23 S22 C20 98.73(14) . . ?

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
C7 C2 C3 C4 1.1(5) . . . . ?
S1 C2 C3 C4 176.3(2) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C2 C3 C4 C29 -176.7(3) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C29 C4 C5 C6 175.8(3) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C4 C5 C6 S8 -174.8(2) . . . . ?
C3 C2 C7 O7 -174.9(3) . . . . ?
S1 C2 C7 O7 9.9(4) . . . . ?
C3 C2 C7 C6 0.4(4) . . . . ?
S1 C2 C7 C6 -174.9(2) . . . . ?
C5 C6 C7 C2 -1.1(4) . . . . ?
S8 C6 C7 C2 174.2(2) . . . . ?
C5 C6 C7 O7 174.1(3) . . . . ?
S8 C6 C7 O7 -10.6(4) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
S8 C9 C10 C11 176.5(2) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C9 C10 C11 C33 176.4(3) . . . . ?
C10 C11 C12 C13 1.7(5) . . . . ?
C33 C11 C12 C13 -175.5(3) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C11 C12 C13 S15 174.6(2) . . . . ?
C12 C13 C14 O14 178.6(3) . . . . ?
S15 C13 C14 O14 2.0(4) . . . . ?
C12 C13 C14 C9 1.0(4) . . . . ?
S15 C13 C14 C9 -175.6(2) . . . . ?
C10 C9 C14 O14 -177.4(3) . . . . ?
S8 C9 C14 O14 5.8(4) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
S8 C9 C14 C13 -176.7(2) . . . . ?
C21 C16 C17 C18 3.2(5) . . . . ?
S15 C16 C17 C18 -173.5(2) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C16 C17 C18 C37 179.7(3) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C37 C18 C19 C20 179.0(3) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C18 C19 C20 S22 177.2(2) . . . . ?
C19 C20 C21 O21 -172.1(3) . . . . ?
S22 C20 C21 O21 9.9(4) . . . . ?
C19 C20 C21 C16 3.9(4) . . . . ?
S22 C20 C21 C16 -174.0(2) . . . . ?
C17 C16 C21 O21 171.1(3) . . . . ?
S15 C16 C21 O21 -12.2(4) . . . . ?
C17 C16 C21 C20 -5.1(4) . . . . ?
S15 C16 C21 C20 171.6(2) . . . . ?
C28 C23 C24 C25 1.2(4) . . . . ?
S22 C23 C24 C25 178.0(2) . . . . ?
C23 C24 C25 C26 2.4(4) . . . . ?
C23 C24 C25 C41 179.8(3) . . . . ?
C24 C25 C26 C27 -2.5(4) . . . . ?
C41 C25 C26 C27 -179.8(3) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C25 C26 C27 S1 -174.7(2) . . . . ?
C26 C27 C28 O28 -175.5(3) . . . . ?
S1 C27 C28 O28 -2.0(4) . . . . ?
C26 C27 C28 C23 4.7(4) . . . . ?
S1 C27 C28 C23 178.2(2) . . . . ?
C24 C23 C28 O28 175.4(3) . . . . ?
S22 C23 C28 O28 -1.3(4) . . . . ?
C24 C23 C28 C27 -4.8(4) . . . . ?
S22 C23 C28 C27 178.5(2) . . . . ?
C5 C4 C29 C31 21.4(4) . . . . ?
C3 C4 C29 C31 -163.9(3) . . . . ?
C5 C4 C29 C30 142.5(3) . . . . ?
C3 C4 C29 C30 -42.8(4) . . . . ?
C5 C4 C29 C32 -97.7(4) . . . . ?
C3 C4 C29 C32 77.0(4) . . . . ?
C10 C11 C33 C36 120.9(3) . . . . ?
C12 C11 C33 C36 -62.1(4) . . . . ?
C10 C11 C33 C34 0.1(4) . . . . ?
C12 C11 C33 C34 177.1(3) . . . . ?
C10 C11 C33 C35 -119.7(3) . . . . ?
C12 C11 C33 C35 57.3(4) . . . . ?
C19 C18 C37 C40 3.9(4) . . . . ?
C17 C18 C37 C40 -175.8(3) . . . . ?
C19 C18 C37 C38 -115.8(3) . . . . ?
C17 C18 C37 C38 64.4(4) . . . . ?
C19 C18 C37 C39 123.8(3) . . . . ?
C17 C18 C37 C39 -55.9(4) . . . . ?
C26 C25 C41 C44 -11.4(4) . . . . ?
C24 C25 C41 C44 171.3(3) . . . . ?
C26 C25 C41 C42 -131.9(3) . . . . ?
C24 C25 C41 C42 50.8(4) . . . . ?
C26 C25 C41 C43 108.1(3) . . . . ?
C24 C25 C41 C43 -69.1(4) . . . . ?
O7 C45 C46 N46 63.9(3) . . . . ?
N46 C47 C48 C53 -176.3(3) . . . . ?
N46 C47 C48 C49 -1.8(5) . . . . ?
C53 C48 C49 O49 -179.7(3) . . . . ?
C47 C48 C49 O49 5.6(5) . . . . ?
C53 C48 C49 C50 1.3(5) . . . . ?
C47 C48 C49 C50 -173.4(3) . . . . ?
O49 C49 C50 C51 -179.2(3) . . . . ?
C48 C49 C50 C51 -0.2(6) . . . . ?
C49 C50 C51 C52 -1.1(6) . . . . ?
C50 C51 C52 C53 1.1(5) . . . . ?
C51 C52 C53 C48 0.1(5) . . . . ?
C49 C48 C53 C52 -1.3(5) . . . . ?
C47 C48 C53 C52 173.5(3) . . . . ?
O21 C54 C55 N55 -59.2(3) . . . . ?
N55 C56 C57 C62 -177.9(3) . . . . ?
N55 C56 C57 C58 5.7(5) . . . . ?
C62 C57 C58 O58 179.1(3) . . . . ?
C56 C57 C58 O58 -4.4(5) . . . . ?
C62 C57 C58 C59 -3.2(5) . . . . ?
C56 C57 C58 C59 173.3(3) . . . . ?
O58 C58 C59 C60 -178.6(3) . . . . ?
C57 C58 C59 C60 3.7(5) . . . . ?
C58 C59 C60 C61 -1.8(5) . . . . ?
C59 C60 C61 C62 -0.5(5) . . . . ?
C60 C61 C62 C57 0.9(5) . . . . ?
C58 C57 C62 C61 0.9(5) . . . . ?
C56 C57 C62 C61 -175.6(3) . . . . ?
C48 C47 N46 C46 174.2(3) . . . . ?
C45 C46 N46 C47 -129.8(3) . . . . ?
C57 C56 N55 C55 -176.2(3) . . . . ?
C54 C55 N55 C56 141.5(3) . . . . ?
C2 C7 O7 C45 -92.7(3) . . . . ?
C6 C7 O7 C45 92.1(3) . . . . ?
C46 C45 O7 C7 -173.1(2) . . . . ?
C20 C21 O21 C54 -85.5(3) . . . . ?
C16 C21 O21 C54 98.4(3) . . . . ?
C55 C54 O21 C21 -173.0(2) . . . . ?
C28 C27 S1 C2 70.9(3) . . . . ?
C26 C27 S1 C2 -115.5(2) . . . . ?
C7 C2 S1 C27 -107.0(3) . . . . ?
C3 C2 S1 C27 77.8(3) . . . . ?
C10 C9 S8 C6 107.4(3) . . . . ?
C14 C9 S8 C6 -75.8(3) . . . . ?
C5 C6 S8 C9 -78.7(3) . . . . ?
C7 C6 S8 C9 106.1(3) . . . . ?
C12 C13 S15 C16 -108.7(3) . . . . ?
C14 C13 S15 C16 67.9(3) . . . . ?
C17 C16 S15 C13 42.9(3) . . . . ?
C21 C16 S15 C13 -133.8(3) . . . . ?
C24 C23 S22 C20 121.7(3) . . . . ?
C28 C23 S22 C20 -61.5(3) . . . . ?
C21 C20 S22 C23 130.6(3) . . . . ?
C19 C20 S22 C23 -47.3(3) . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.090


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide and ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2345276'
loop_
_audit_author_name
_audit_author_address
'Aidar Gubaidullin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'calix[4]arene derivatives'
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H74 N2 O8, 2(C2 H6 O), C H2 Cl2'
_chemical_formula_sum            'C67 H88 Cl2 N2 O10'
_chemical_formula_weight         1152.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.939(5)
_cell_length_b                   15.200(4)
_cell_length_c                   18.614(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.333(9)
_cell_angle_gamma                90
_cell_volume                     6228(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2816
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.69

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus I\mS DIAMOND Mo X-ray tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_detector                 'area detector PHOTON III'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16540
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         27.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             5507
_reflns_number_gt                4187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1196P)²+18.9783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5507
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2409
_refine_ls_wR_factor_gt          0.2238
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.49791(15) 0.4094(2) 0.43741(19) 0.0276(8) Uani 1 1 d . . . . .
H11 H 0.4998 0.4036 0.4910 0.033 Uiso 1 1 calc R U . . .
H12 H 0.4994 0.4728 0.4259 0.033 Uiso 1 1 calc R U . . .
C1S C 0.5000 0.2207(4) 0.2500 0.0350(12) Uani 1 2 d S T P . .
C2 C 0.55229(15) 0.3629(2) 0.42277(18) 0.0243(7) Uani 1 1 d . . . . .
C2S C 0.2863(3) 0.5210(4) 0.3442(4) 0.0844(19) Uani 1 1 d . . . . .
H21S H 0.2933 0.4568 0.3439 0.101 Uiso 1 1 calc R U . . .
H22S H 0.2421 0.5321 0.3245 0.101 Uiso 1 1 calc R U . . .
C3 C 0.56582(15) 0.2766(2) 0.44806(18) 0.0246(7) Uani 1 1 d . . . . .
H3 H 0.5424 0.2500 0.4769 0.030 Uiso 1 1 calc R U . . .
C3S C 0.3083(3) 0.5546(6) 0.4170(4) 0.100(2) Uani 1 1 d . . . . .
H31S H 0.2873 0.5259 0.4498 0.150 Uiso 1 1 calc R U . . .
H32S H 0.3520 0.5431 0.4356 0.150 Uiso 1 1 calc R U . . .
H33S H 0.3010 0.6181 0.4164 0.150 Uiso 1 1 calc R U . . .
C4 C 0.61228(15) 0.2282(2) 0.43256(18) 0.0245(7) Uani 1 1 d . . . . .
C5 C 0.64533(15) 0.2684(2) 0.38923(18) 0.0259(7) Uani 1 1 d . . . . .
H5 H 0.6770 0.2362 0.3775 0.031 Uiso 1 1 calc R U . . .
C6 C 0.63369(15) 0.3539(2) 0.36249(19) 0.0259(7) Uani 1 1 d . . . . .
C7 C 0.58781(15) 0.4009(2) 0.38198(19) 0.0253(7) Uani 1 1 d . . . . .
C8 C 0.66729(15) 0.3909(2) 0.30981(18) 0.0266(8) Uani 1 1 d . . . . .
H81 H 0.7102 0.3718 0.3266 0.032 Uiso 1 1 calc R U . . .
H82 H 0.6665 0.4559 0.3118 0.032 Uiso 1 1 calc R U . . .
C9 C 0.63918(15) 0.3607(2) 0.22918(19) 0.0255(7) Uani 1 1 d . . . . .
C10 C 0.66658(15) 0.2942(2) 0.19929(19) 0.0259(7) Uani 1 1 d . . . . .
H10 H 0.7024 0.2678 0.2302 0.031 Uiso 1 1 calc R U . . .
C14 C 0.58646(15) 0.3993(2) 0.18370(19) 0.0258(7) Uani 1 1 d . . . . .
C25 C 0.64388(16) 0.2645(2) 0.12593(19) 0.0271(8) Uani 1 1 d . . . . .
C26 C 0.59094(16) 0.3045(2) 0.08227(19) 0.0279(8) Uani 1 1 d . . . . .
H26 H 0.5746 0.2860 0.0319 0.033 Uiso 1 1 calc R U . . .
C27 C 0.43874(15) 0.3707(2) 0.38992(19) 0.0246(7) Uani 1 1 d . . . . .
C29 C 0.62762(17) 0.1339(2) 0.46166(19) 0.0290(8) Uani 1 1 d . . . . .
C30 C 0.58079(19) 0.0965(3) 0.4975(2) 0.0370(9) Uani 1 1 d . . . . .
H301 H 0.5782 0.1344 0.5391 0.055 Uiso 1 1 calc R U . . .
H302 H 0.5410 0.0940 0.4601 0.055 Uiso 1 1 calc R U . . .
H303 H 0.5930 0.0371 0.5163 0.055 Uiso 1 1 calc R U . . .
C31 C 0.68967(18) 0.1356(3) 0.5207(2) 0.0386(9) Uani 1 1 d . . . . .
H311 H 0.7202 0.1595 0.4983 0.058 Uiso 1 1 calc R U . . .
H312 H 0.6873 0.1727 0.5628 0.058 Uiso 1 1 calc R U . . .
H313 H 0.7011 0.0757 0.5385 0.058 Uiso 1 1 calc R U . . .
C32 C 0.63026(19) 0.0730(2) 0.3970(2) 0.0355(9) Uani 1 1 d . . . . .
H321 H 0.6601 0.0956 0.3730 0.053 Uiso 1 1 calc R U . . .
H322 H 0.6422 0.0138 0.4165 0.053 Uiso 1 1 calc R U . . .
H323 H 0.5902 0.0706 0.3603 0.053 Uiso 1 1 calc R U . . .
C33 C 0.61193(16) 0.5534(2) 0.4026(2) 0.0316(8) Uani 1 1 d . . . . .
H331 H 0.6555 0.5372 0.4161 0.038 Uiso 1 1 calc R U . . .
H332 H 0.5995 0.5592 0.4492 0.038 Uiso 1 1 calc R U . . .
C34 C 0.60163(17) 0.6390(2) 0.3597(2) 0.0357(9) Uani 1 1 d . . . . .
H341 H 0.6323 0.6825 0.3861 0.043 Uiso 1 1 calc R U . . .
H342 H 0.6071 0.6293 0.3094 0.043 Uiso 1 1 calc R U . . .
C35 C 0.53375(17) 0.7573(2) 0.34491(19) 0.0308(8) Uani 1 1 d . . . . .
H35 H 0.5682 0.7936 0.3486 0.037 Uiso 1 1 calc R U . . .
C36 C 0.47415(18) 0.7982(2) 0.3314(2) 0.0314(8) Uani 1 1 d . . . . .
C37 C 0.42237(17) 0.7467(2) 0.32500(19) 0.0301(8) Uani 1 1 d . . . . .
C38 C 0.36444(18) 0.7851(3) 0.3065(2) 0.0349(9) Uani 1 1 d . . . . .
C39 C 0.3593(2) 0.8753(3) 0.2937(2) 0.0422(10) Uani 1 1 d . . . . .
H39 H 0.3204 0.9022 0.2806 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4107(2) 0.9263(3) 0.2999(2) 0.0435(11) Uani 1 1 d . . . . .
H40 H 0.4064 0.9877 0.2903 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4677(2) 0.8891(3) 0.3198(2) 0.0392(10) Uani 1 1 d . . . . .
H41 H 0.5026 0.9251 0.3257 0.047 Uiso 1 1 calc R U . . .
C42 C 0.67711(17) 0.1920(3) 0.0965(2) 0.0328(8) Uani 1 1 d . . . . .
C43 C 0.7412(2) 0.2264(4) 0.0983(3) 0.0572(13) Uani 1 1 d . . . . .
H431 H 0.7372 0.2788 0.0665 0.086 Uiso 1 1 calc R U . . .
H432 H 0.7636 0.2416 0.1498 0.086 Uiso 1 1 calc R U . . .
H433 H 0.7632 0.1806 0.0796 0.086 Uiso 1 1 calc R U . . .
C44 C 0.64488(19) 0.1661(3) 0.0161(2) 0.0409(10) Uani 1 1 d . . . . .
H441 H 0.6404 0.2180 -0.0162 0.061 Uiso 1 1 calc R U . . .
H442 H 0.6688 0.1214 -0.0007 0.061 Uiso 1 1 calc R U . . .
H443 H 0.6047 0.1423 0.0136 0.061 Uiso 1 1 calc R U . . .
C45 C 0.6837(2) 0.1109(3) 0.1459(3) 0.0547(13) Uani 1 1 d . . . . .
H451 H 0.7044 0.1268 0.1978 0.082 Uiso 1 1 calc R U . . .
H452 H 0.6434 0.0872 0.1430 0.082 Uiso 1 1 calc R U . . .
H453 H 0.7076 0.0663 0.1287 0.082 Uiso 1 1 calc R U . . .
N34 N 0.54114(14) 0.67393(19) 0.35193(18) 0.0321(7) Uani 1 1 d . . . . .
O2S O 0.31657(16) 0.5626(2) 0.3020(2) 0.0595(10) Uani 1 1 d . . . . .
O7 O 0.57592(11) 0.48700(15) 0.35499(14) 0.0288(6) Uani 1 1 d . . . . .
O14 O 0.55743(13) 0.46807(18) 0.20557(19) 0.0361(7) Uani 1 1 d . . . . .
O37 O 0.42583(13) 0.65795(16) 0.33524(16) 0.0359(6) Uani 1 1 d . . . . .
O38 O 0.31380(13) 0.7386(2) 0.30059(17) 0.0424(7) Uani 1 1 d . . . . .
Cl1 Cl 0.46032(5) 0.15747(8) 0.29768(6) 0.0520(4) Uani 1 1 d . . . . .
H1S H 0.469(2) 0.256(3) 0.215(3) 0.062 Uiso 1 1 d . U . . .
H2S H 0.357(3) 0.548(4) 0.313(3) 0.078(18) Uiso 1 1 d . . . . .
H14 H 0.5613(18) 0.472(3) 0.240(2) 0.011(11) Uiso 1 1 d . . . . .
H37 H 0.469(2) 0.646(3) 0.351(3) 0.062(15) Uiso 1 1 d . . . . .
H38 H 0.321(2) 0.692(4) 0.311(3) 0.054(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C27 1.515(5) . ?
C1 C2 1.524(5) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C1S Cl1 1.730(3) 2_655 ?
C1S Cl1 1.730(3) . ?
C1S H1S 0.98(5) . ?
C2 C7 1.386(5) . ?
C2 C3 1.399(5) . ?
C2S O2S 1.344(7) . ?
C2S C3S 1.403(10) . ?
C2S H21S 0.9900 . ?
C2S H22S 0.9900 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C3S H31S 0.9800 . ?
C3S H32S 0.9800 . ?
C3S H33S 0.9800 . ?
C4 C5 1.393(5) . ?
C4 C29 1.538(5) . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(5) . ?
C6 C8 1.515(5) . ?
C7 O7 1.401(4) . ?
C8 C9 1.528(5) . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C9 C10 1.386(5) . ?
C9 C14 1.395(5) . ?
C10 C25 1.393(5) . ?
C10 H10 0.9500 . ?
C14 O14 1.362(4) . ?
C14 C27 1.398(5) 2_655 ?
C25 C26 1.396(5) . ?
C25 C42 1.527(5) . ?
C26 C27 1.394(5) 2_655 ?
C26 H26 0.9500 . ?
C27 C26 1.394(5) 2_655 ?
C27 C14 1.398(5) 2_655 ?
C29 C30 1.525(5) . ?
C29 C32 1.532(5) . ?
C29 C31 1.534(5) . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 H311 0.9800 . ?
C31 H312 0.9800 . ?
C31 H313 0.9800 . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C33 O7 1.440(4) . ?
C33 C34 1.509(5) . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
C34 N34 1.455(5) . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?
C35 N34 1.280(5) . ?
C35 C36 1.458(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(5) . ?
C36 C41 1.401(5) . ?
C37 O37 1.362(4) . ?
C37 C38 1.402(5) . ?
C38 O38 1.338(5) . ?
C38 C39 1.391(6) . ?
C39 C40 1.387(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C45 1.520(6) . ?
C42 C44 1.523(5) . ?
C42 C43 1.552(6) . ?
C43 H431 0.9800 . ?
C43 H432 0.9800 . ?
C43 H433 0.9800 . ?
C44 H441 0.9800 . ?
C44 H442 0.9800 . ?
C44 H443 0.9800 . ?
C45 H451 0.9800 . ?
C45 H452 0.9800 . ?
C45 H453 0.9800 . ?
O2S H2S 0.92(6) . ?
O14 H14 0.63(4) . ?
O37 H37 0.97(5) . ?
O38 H38 0.74(5) . ?

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
C27 C1 C2 111.1(3) . . ?
C27 C1 H11 109.4 . . ?
C2 C1 H11 109.4 . . ?
C27 C1 H12 109.4 . . ?
C2 C1 H12 109.4 . . ?
H11 C1 H12 108.0 . . ?
Cl1 C1S Cl1 112.5(3) 2_655 . ?
Cl1 C1S H1S 110(3) 2_655 . ?
Cl1 C1S H1S 106(3) . . ?
C7 C2 C3 117.8(3) . . ?
C7 C2 C1 122.8(3) . . ?
C3 C2 C1 119.3(3) . . ?
O2S C2S C3S 106.7(6) . . ?
O2S C2S H21S 110.4 . . ?
C3S C2S H21S 110.4 . . ?
O2S C2S H22S 110.4 . . ?
C3S C2S H22S 110.4 . . ?
H21S C2S H22S 108.6 . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C2S C3S H31S 109.5 . . ?
C2S C3S H32S 109.5 . . ?
H31S C3S H32S 109.5 . . ?
C2S C3S H33S 109.5 . . ?
H31S C3S H33S 109.5 . . ?
H32S C3S H33S 109.5 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C29 122.2(3) . . ?
C5 C4 C29 120.3(3) . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 117.8(3) . . ?
C5 C6 C8 119.8(3) . . ?
C7 C6 C8 122.2(3) . . ?
C2 C7 O7 120.0(3) . . ?
C2 C7 C6 121.9(3) . . ?
O7 C7 C6 117.9(3) . . ?
C6 C8 C9 111.9(3) . . ?
C6 C8 H81 109.2 . . ?
C9 C8 H81 109.2 . . ?
C6 C8 H82 109.2 . . ?
C9 C8 H82 109.2 . . ?
H81 C8 H82 107.9 . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C8 119.9(3) . . ?
C14 C9 C8 121.6(3) . . ?
C9 C10 C25 122.9(3) . . ?
C9 C10 H10 118.6 . . ?
C25 C10 H10 118.6 . . ?
O14 C14 C9 123.7(3) . . ?
O14 C14 C27 115.4(3) . 2_655 ?
C9 C14 C27 120.9(3) . 2_655 ?
C10 C25 C26 117.0(3) . . ?
C10 C25 C42 119.9(3) . . ?
C26 C25 C42 123.1(3) . . ?
C27 C26 C25 122.3(3) 2_655 . ?
C27 C26 H26 118.9 2_655 . ?
C25 C26 H26 118.9 . . ?
C26 C27 C14 118.5(3) 2_655 2_655 ?
C26 C27 C1 121.0(3) 2_655 . ?
C14 C27 C1 120.5(3) 2_655 . ?
C30 C29 C32 107.8(3) . . ?
C30 C29 C31 108.6(3) . . ?
C32 C29 C31 109.8(3) . . ?
C30 C29 C4 112.4(3) . . ?
C32 C29 C4 110.0(3) . . ?
C31 C29 C4 108.1(3) . . ?
C29 C30 H301 109.5 . . ?
C29 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C29 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
C29 C31 H311 109.5 . . ?
C29 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
C29 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
C29 C32 H321 109.5 . . ?
C29 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C29 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
O7 C33 C34 107.5(3) . . ?
O7 C33 H331 110.2 . . ?
C34 C33 H331 110.2 . . ?
O7 C33 H332 110.2 . . ?
C34 C33 H332 110.2 . . ?
H331 C33 H332 108.5 . . ?
N34 C34 C33 111.8(3) . . ?
N34 C34 H341 109.3 . . ?
C33 C34 H341 109.3 . . ?
N34 C34 H342 109.3 . . ?
C33 C34 H342 109.3 . . ?
H341 C34 H342 107.9 . . ?
N34 C35 C36 122.0(3) . . ?
N34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C37 C36 C41 119.2(4) . . ?
C37 C36 C35 120.6(3) . . ?
C41 C36 C35 120.1(4) . . ?
O37 C37 C36 121.8(3) . . ?
O37 C37 C38 117.4(3) . . ?
C36 C37 C38 120.8(3) . . ?
O38 C38 C39 118.6(4) . . ?
O38 C38 C37 122.8(3) . . ?
C39 C38 C37 118.7(4) . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C36 119.8(4) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
C45 C42 C44 108.8(4) . . ?
C45 C42 C25 110.1(3) . . ?
C44 C42 C25 112.7(3) . . ?
C45 C42 C43 109.2(4) . . ?
C44 C42 C43 107.6(3) . . ?
C25 C42 C43 108.3(3) . . ?
C42 C43 H431 109.5 . . ?
C42 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C42 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C42 C44 H441 109.5 . . ?
C42 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C42 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
C42 C45 H451 109.5 . . ?
C42 C45 H452 109.5 . . ?
H451 C45 H452 109.5 . . ?
C42 C45 H453 109.5 . . ?
H451 C45 H453 109.5 . . ?
H452 C45 H453 109.5 . . ?
C35 N34 C34 117.9(3) . . ?
C2S O2S H2S 114(4) . . ?
C7 O7 C33 114.5(3) . . ?
C14 O14 H14 116(4) . . ?
C37 O37 H37 104(3) . . ?
C38 O38 H38 112(4) . . ?

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
C27 C1 C2 C7 105.9(4) . . . . ?
C27 C1 C2 C3 -70.9(4) . . . . ?
C7 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C4 175.8(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 C29 178.9(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C29 C4 C5 C6 -179.1(3) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C4 C5 C6 C8 -174.4(3) . . . . ?
C3 C2 C7 O7 179.6(3) . . . . ?
C1 C2 C7 O7 2.8(5) . . . . ?
C3 C2 C7 C6 3.6(5) . . . . ?
C1 C2 C7 C6 -173.3(3) . . . . ?
C5 C6 C7 C2 -3.8(5) . . . . ?
C8 C6 C7 C2 172.1(3) . . . . ?
C5 C6 C7 O7 -179.9(3) . . . . ?
C8 C6 C7 O7 -4.0(5) . . . . ?
C5 C6 C8 C9 80.8(4) . . . . ?
C7 C6 C8 C9 -95.0(4) . . . . ?
C6 C8 C9 C10 -102.4(4) . . . . ?
C6 C8 C9 C14 78.4(4) . . . . ?
C14 C9 C10 C25 0.2(5) . . . . ?
C8 C9 C10 C25 -179.0(3) . . . . ?
C10 C9 C14 O14 -176.4(3) . . . . ?
C8 C9 C14 O14 2.8(5) . . . . ?
C10 C9 C14 C27 1.0(5) . . . 2_655 ?
C8 C9 C14 C27 -179.9(3) . . . 2_655 ?
C9 C10 C25 C26 -0.4(5) . . . . ?
C9 C10 C25 C42 179.0(3) . . . . ?
C10 C25 C26 C27 -0.5(5) . . . 2_655 ?
C42 C25 C26 C27 -179.9(3) . . . 2_655 ?
C2 C1 C27 C26 94.0(4) . . . 2_655 ?
C2 C1 C27 C14 -84.2(4) . . . 2_655 ?
C3 C4 C29 C30 8.9(5) . . . . ?
C5 C4 C29 C30 -171.2(3) . . . . ?
C3 C4 C29 C32 129.1(3) . . . . ?
C5 C4 C29 C32 -51.0(4) . . . . ?
C3 C4 C29 C31 -111.0(4) . . . . ?
C5 C4 C29 C31 68.9(4) . . . . ?
O7 C33 C34 N34 71.4(4) . . . . ?
N34 C35 C36 C37 -0.6(5) . . . . ?
N34 C35 C36 C41 -176.3(3) . . . . ?
C41 C36 C37 O37 179.6(3) . . . . ?
C35 C36 C37 O37 3.8(5) . . . . ?
C41 C36 C37 C38 0.6(5) . . . . ?
C35 C36 C37 C38 -175.2(3) . . . . ?
O37 C37 C38 O38 1.6(5) . . . . ?
C36 C37 C38 O38 -179.3(3) . . . . ?
O37 C37 C38 C39 -178.2(3) . . . . ?
C36 C37 C38 C39 0.9(5) . . . . ?
O38 C38 C39 C40 179.4(4) . . . . ?
C37 C38 C39 C40 -0.7(6) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C40 C41 C36 2.3(6) . . . . ?
C37 C36 C41 C40 -2.1(5) . . . . ?
C35 C36 C41 C40 173.7(3) . . . . ?
C10 C25 C42 C45 56.6(5) . . . . ?
C26 C25 C42 C45 -124.0(4) . . . . ?
C10 C25 C42 C44 178.3(3) . . . . ?
C26 C25 C42 C44 -2.3(5) . . . . ?
C10 C25 C42 C43 -62.7(4) . . . . ?
C26 C25 C42 C43 116.7(4) . . . . ?
C36 C35 N34 C34 175.5(3) . . . . ?
C33 C34 N34 C35 152.8(3) . . . . ?
C2 C7 O7 C33 95.2(4) . . . . ?
C6 C7 O7 C33 -88.6(4) . . . . ?
C34 C33 O7 C7 170.3(3) . . . . ?

_refine_diff_density_max         1.618
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.071


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol and CH2Cl2'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2345275'
loop_
_audit_author_name
_audit_author_address
'Aidar Gubaidullin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'calix[4]arene derivatives'
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H74 N2 O8, C2 H6 O'
_chemical_formula_sum            'C64 H80 N2 O9'
_chemical_formula_weight         1021.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0514(18)
_cell_length_b                   12.3569(13)
_cell_length_c                   29.978(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.586(4)
_cell_angle_gamma                90
_cell_volume                     5575.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.87
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.335
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_T_max  0.7137
_exptl_absorpt_process_details   
;
 G.M. Sheldrick (1998a). SADABS v.2.01, Bruker.
 Siemens Area Detector Absorption Correction Program.
 Bruker AXS. Madison. Wisconsin. USA
  Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
  SADABS-2016/2, J. Appl. Cryst. 48 (2015) 3-10. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus I\mS DIAMOND Mo X-ray tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_detector                 'area detector PHOTON III'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175186
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.353
_diffrn_reflns_theta_max         28.159
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             13292
_reflns_number_gt                10913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13292
_refine_ls_number_parameters     759
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.2437
_refine_ls_R_factor_gt           0.2276
_refine_ls_wR_factor_ref         0.5735
_refine_ls_wR_factor_gt          0.5584
_refine_ls_goodness_of_fit_ref   2.633
_refine_ls_restrained_S_all      2.675
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
C1 C 0.5787(4) 0.1860(4) 0.70164(15) 0.0298(11) Uani 1 1 d . . . . .
H1A H 0.5319 0.1795 0.7245 0.036 Uiso 1 1 calc R U . . .
H1B H 0.5828 0.2630 0.6929 0.036 Uiso 1 1 calc R U . . .
C1S C 0.7499(8) 0.8552(8) 0.6674(3) 0.074(3) Uani 1 1 d . . . . .
H11S H 0.7517 0.8966 0.6953 0.111 Uiso 1 1 calc R U . . .
H12S H 0.6957 0.8113 0.6663 0.111 Uiso 1 1 calc R U . . .
H13S H 0.8020 0.8077 0.6661 0.111 Uiso 1 1 calc R U . . .
C2 C 0.6668(4) 0.1498(4) 0.72154(14) 0.0250(10) Uani 1 1 d . . . . .
C2S C 0.7506(4) 0.9310(5) 0.6288(2) 0.0401(13) Uani 1 1 d . . . . .
H21S H 0.6984 0.9796 0.6301 0.048 Uiso 1 1 calc R U . . .
H22S H 0.8050 0.9760 0.6299 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6682(3) 0.0794(4) 0.75763(14) 0.0247(10) Uani 1 1 d . . . . .
H3 H 0.6133 0.0571 0.7700 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7475(4) 0.0400(4) 0.77647(15) 0.0276(11) Uani 1 1 d . . . . .
C5 C 0.8271(3) 0.0774(4) 0.75796(14) 0.0243(10) Uani 1 1 d . . . . .
H5 H 0.8821 0.0542 0.7705 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8276(4) 0.1475(4) 0.72178(14) 0.0265(10) Uani 1 1 d . . . . .
C7 C 0.7473(3) 0.1826(4) 0.70346(14) 0.0225(9) Uani 1 1 d . . . . .
C8 C 0.9155(4) 0.1847(4) 0.70275(15) 0.0288(11) Uani 1 1 d . . . . .
H81 H 0.9621 0.1799 0.7262 0.035 Uiso 1 1 calc R U . . .
H82 H 0.9104 0.2614 0.6936 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9432(3) 0.1168(4) 0.66271(14) 0.0235(10) Uani 1 1 d . . . . .
C10 C 0.9771(3) 0.0113(4) 0.66787(17) 0.0283(10) Uani 1 1 d . . . . .
H10 H 0.9862 -0.0159 0.6972 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9978(4) -0.0542(4) 0.6321(2) 0.0324(11) Uani 1 1 d . . . . .
C12 C 0.9764(3) -0.0157(4) 0.58959(18) 0.0293(11) Uani 1 1 d . . . . .
H12 H 0.9851 -0.0618 0.5647 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9429(3) 0.0876(4) 0.58233(14) 0.0232(9) Uani 1 1 d . . . . .
C14 C 0.9303(3) 0.1552(4) 0.61918(14) 0.0213(9) Uani 1 1 d . . . . .
C15 C 0.9181(3) 0.1262(5) 0.53608(15) 0.0300(11) Uani 1 1 d . . . . .
H151 H 0.9654 0.1047 0.5151 0.036 Uiso 1 1 calc R U . . .
H152 H 0.9149 0.2062 0.5362 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8302(3) 0.0811(4) 0.51952(14) 0.0230(9) Uani 1 1 d . . . . .
C17 C 0.8269(3) -0.0069(4) 0.49030(14) 0.0269(10) Uani 1 1 d . . . . .
H17 H 0.8812 -0.0376 0.4807 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7485(4) -0.0513(4) 0.47480(15) 0.0289(11) Uani 1 1 d . . . . .
C19 C 0.6702(3) -0.0062(4) 0.48929(14) 0.0263(10) Uani 1 1 d . . . . .
H19 H 0.6154 -0.0358 0.4790 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6688(3) 0.0816(4) 0.51861(13) 0.0213(9) Uani 1 1 d . . . . .
C22 C 0.5814(3) 0.1264(5) 0.53434(15) 0.0298(11) Uani 1 1 d . . . . .
H221 H 0.5339 0.1039 0.5132 0.036 Uiso 1 1 calc R U . . .
H222 H 0.5844 0.2064 0.5340 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5274(3) -0.0167(4) 0.58819(15) 0.0234(9) Uani 1 1 d . . . . .
H24 H 0.5218 -0.0639 0.5633 0.028 Uiso 1 1 calc R U . . .
C25 C 0.5057(3) -0.0554(4) 0.63010(18) 0.0269(10) Uani 1 1 d . . . . .
C26 C 0.5218(3) 0.0132(4) 0.66588(15) 0.0256(10) Uani 1 1 d . . . . .
H26 H 0.5111 -0.0132 0.6951 0.031 Uiso 1 1 calc R U . . .
C27 C 0.5528(3) 0.1190(4) 0.66122(14) 0.0214(9) Uani 1 1 d . . . . .
C28 C 0.5656(3) 0.1568(4) 0.61767(14) 0.0208(9) Uani 1 1 d . . . . .
C29 C 0.7459(5) -0.0399(5) 0.81556(17) 0.0410(14) Uani 1 1 d D . . . .
C30 C 0.6831(9) -0.1381(9) 0.8013(3) 0.046(3) Uani 0.573(13) 1 d D . P A 1
H30A H 0.6253 -0.1100 0.7914 0.068 Uiso 0.573(13) 1 calc R U P A 1
H30B H 0.7105 -0.1783 0.7769 0.068 Uiso 0.573(13) 1 calc R U P A 1
H30C H 0.6749 -0.1864 0.8269 0.068 Uiso 0.573(13) 1 calc R U P A 1
C31 C 0.6933(9) 0.0122(10) 0.8543(3) 0.046(3) Uani 0.573(13) 1 d D . P A 1
H31A H 0.6355 0.0376 0.8431 0.069 Uiso 0.573(13) 1 calc R U P A 1
H31B H 0.6841 -0.0416 0.8778 0.069 Uiso 0.573(13) 1 calc R U P A 1
H31C H 0.7269 0.0736 0.8665 0.069 Uiso 0.573(13) 1 calc R U P A 1
C32 C 0.8335(9) -0.0795(12) 0.8306(5) 0.058(4) Uani 0.573(13) 1 d D . P A 1
H32A H 0.8259 -0.1298 0.8555 0.087 Uiso 0.573(13) 1 calc R U P A 1
H32B H 0.8627 -0.1170 0.8059 0.087 Uiso 0.573(13) 1 calc R U P A 1
H32C H 0.8702 -0.0182 0.8403 0.087 Uiso 0.573(13) 1 calc R U P A 1
C30B C 0.6612(10) -0.0686(14) 0.8325(6) 0.048(4) Uani 0.427(13) 1 d D . P A 2
H30D H 0.6688 -0.1197 0.8573 0.073 Uiso 0.427(13) 1 calc R U P A 2
H30E H 0.6309 -0.0034 0.8432 0.073 Uiso 0.427(13) 1 calc R U P A 2
H30F H 0.6255 -0.1023 0.8088 0.073 Uiso 0.427(13) 1 calc R U P A 2
C31B C 0.8045(11) 0.0149(12) 0.8548(3) 0.041(4) Uani 0.427(13) 1 d D . P A 2
H31D H 0.8629 0.0347 0.8432 0.062 Uiso 0.427(13) 1 calc R U P A 2
H31E H 0.7743 0.0798 0.8656 0.062 Uiso 0.427(13) 1 calc R U P A 2
H31F H 0.8119 -0.0367 0.8794 0.062 Uiso 0.427(13) 1 calc R U P A 2
C32B C 0.8096(13) -0.1404(11) 0.8014(5) 0.048(4) Uani 0.427(13) 1 d D . P A 2
H32D H 0.8660 -0.1123 0.7902 0.072 Uiso 0.427(13) 1 calc R U P A 2
H32E H 0.8210 -0.1863 0.8275 0.072 Uiso 0.427(13) 1 calc R U P A 2
H32F H 0.7801 -0.1831 0.7780 0.072 Uiso 0.427(13) 1 calc R U P A 2
C33 C 1.0416(4) -0.1656(5) 0.6384(3) 0.0549(19) Uani 1 1 d D . . . .
C34 C 0.9780(7) -0.2411(7) 0.6650(5) 0.057(3) Uani 0.698(9) 1 d D . P B 1
H34A H 0.9574 -0.2032 0.6917 0.086 Uiso 0.698(9) 1 calc R U P B 1
H34B H 0.9268 -0.2604 0.6462 0.086 Uiso 0.698(9) 1 calc R U P B 1
H34C H 1.0099 -0.3070 0.6739 0.086 Uiso 0.698(9) 1 calc R U P B 1
C35 C 1.1225(7) -0.1482(8) 0.6750(5) 0.062(3) Uani 0.698(9) 1 d D . P B 1
H35A H 1.0993 -0.1119 0.7015 0.093 Uiso 0.698(9) 1 calc R U P B 1
H35B H 1.1471 -0.2188 0.6836 0.093 Uiso 0.698(9) 1 calc R U P B 1
H35C H 1.1693 -0.1038 0.6618 0.093 Uiso 0.698(9) 1 calc R U P B 1
C36 C 1.0729(8) -0.2186(8) 0.5991(4) 0.058(3) Uani 0.698(9) 1 d D . P B 1
H36A H 1.0992 -0.2885 0.6073 0.087 Uiso 0.698(9) 1 calc R U P B 1
H36B H 1.0230 -0.2304 0.5784 0.087 Uiso 0.698(9) 1 calc R U P B 1
H36C H 1.1177 -0.1733 0.5847 0.087 Uiso 0.698(9) 1 calc R U P B 1
C34B C 1.0378(17) -0.2090(17) 0.6808(9) 0.057(3) Uani 0.302(9) 1 d D . P B 2
H34D H 0.9766 -0.2059 0.6915 0.086 Uiso 0.302(9) 1 calc R U P B 2
H34E H 1.0577 -0.2845 0.6801 0.086 Uiso 0.302(9) 1 calc R U P B 2
H34F H 1.0765 -0.1675 0.7009 0.086 Uiso 0.302(9) 1 calc R U P B 2
C35B C 1.130(2) -0.1609(17) 0.6141(11) 0.071(9) Uani 0.302(9) 1 d D . P B 2
H35D H 1.1207 -0.1280 0.5847 0.107 Uiso 0.302(9) 1 calc R U P B 2
H35E H 1.1720 -0.1172 0.6315 0.107 Uiso 0.302(9) 1 calc R U P B 2
H35F H 1.1532 -0.2343 0.6106 0.107 Uiso 0.302(9) 1 calc R U P B 2
C36B C 0.9937(17) -0.2436(17) 0.6018(10) 0.058(3) Uani 0.302(9) 1 d D . P B 2
H36D H 0.9976 -0.2104 0.5722 0.087 Uiso 0.302(9) 1 calc R U P B 2
H36E H 1.0235 -0.3141 0.6015 0.087 Uiso 0.302(9) 1 calc R U P B 2
H36F H 0.9311 -0.2534 0.6096 0.087 Uiso 0.302(9) 1 calc R U P B 2
C37 C 0.7480(5) -0.1487(5) 0.44313(17) 0.0420(15) Uani 1 1 d D . . . .
C38 C 0.8303(6) -0.1970(7) 0.4336(3) 0.0389(18) Uani 0.722(8) 1 d D . P C 1
H38A H 0.8210 -0.2579 0.4131 0.058 Uiso 0.722(8) 1 calc R U P C 1
H38B H 0.8693 -0.1435 0.4197 0.058 Uiso 0.722(8) 1 calc R U P C 1
H38C H 0.8578 -0.2232 0.4613 0.058 Uiso 0.722(8) 1 calc R U P C 1
C39 C 0.6968(6) -0.1123(8) 0.3982(3) 0.0409(18) Uani 0.722(8) 1 d D . P C 1
H39A H 0.6399 -0.0790 0.4059 0.061 Uiso 0.722(8) 1 calc R U P C 1
H39B H 0.7332 -0.0599 0.3820 0.061 Uiso 0.722(8) 1 calc R U P C 1
H39C H 0.6862 -0.1758 0.3793 0.061 Uiso 0.722(8) 1 calc R U P C 1
C40 C 0.6792(6) -0.2358(6) 0.4630(3) 0.0366(18) Uani 0.722(8) 1 d D . P C 1
H40A H 0.6226 -0.2000 0.4694 0.055 Uiso 0.722(8) 1 calc R U P C 1
H40B H 0.6693 -0.2937 0.4412 0.055 Uiso 0.722(8) 1 calc R U P C 1
H40C H 0.7037 -0.2666 0.4906 0.055 Uiso 0.722(8) 1 calc R U P C 1
C38B C 0.8088(15) -0.1119(17) 0.3993(7) 0.0389(18) Uani 0.278(8) 1 d D . P C 2
H38D H 0.8629 -0.0754 0.4098 0.058 Uiso 0.278(8) 1 calc R U P C 2
H38E H 0.8249 -0.1762 0.3821 0.058 Uiso 0.278(8) 1 calc R U P C 2
H38F H 0.7743 -0.0624 0.3804 0.058 Uiso 0.278(8) 1 calc R U P C 2
C39B C 0.6695(14) -0.2014(19) 0.4306(7) 0.0409(18) Uani 0.278(8) 1 d D . P C 2
H39D H 0.6834 -0.2612 0.4104 0.061 Uiso 0.278(8) 1 calc R U P C 2
H39E H 0.6404 -0.2300 0.4573 0.061 Uiso 0.278(8) 1 calc R U P C 2
H39F H 0.6297 -0.1501 0.4155 0.061 Uiso 0.278(8) 1 calc R U P C 2
C40B C 0.8251(14) -0.2346(12) 0.4634(5) 0.028(4) Uani 0.278(8) 1 d D . P C 2
H40D H 0.8788 -0.1940 0.4717 0.042 Uiso 0.278(8) 1 calc R U P C 2
H40E H 0.8019 -0.2714 0.4897 0.042 Uiso 0.278(8) 1 calc R U P C 2
H40F H 0.8397 -0.2883 0.4405 0.042 Uiso 0.278(8) 1 calc R U P C 2
C41 C 0.4653(4) -0.1671(5) 0.6361(2) 0.0427(14) Uani 1 1 d D . . . .
C42 C 0.5167(13) -0.2487(10) 0.6037(6) 0.063(5) Uani 0.528(15) 1 d D . P D 1
H42A H 0.5153 -0.2202 0.5732 0.094 Uiso 0.528(15) 1 calc R U P D 1
H42B H 0.5785 -0.2562 0.6138 0.094 Uiso 0.528(15) 1 calc R U P D 1
H42C H 0.4875 -0.3197 0.6042 0.094 Uiso 0.528(15) 1 calc R U P D 1
C43 C 0.3671(8) -0.1618(11) 0.6168(6) 0.059(4) Uani 0.528(15) 1 d D . P D 1
H43A H 0.3682 -0.1348 0.5860 0.089 Uiso 0.528(15) 1 calc R U P D 1
H43B H 0.3408 -0.2344 0.6172 0.089 Uiso 0.528(15) 1 calc R U P D 1
H43C H 0.3315 -0.1130 0.6352 0.089 Uiso 0.528(15) 1 calc R U P D 1
C44 C 0.4659(13) -0.2068(13) 0.6815(5) 0.064(5) Uani 0.528(15) 1 d D . P D 1
H44A H 0.4388 -0.2788 0.6824 0.096 Uiso 0.528(15) 1 calc R U P D 1
H44B H 0.5273 -0.2111 0.6926 0.096 Uiso 0.528(15) 1 calc R U P D 1
H44C H 0.4321 -0.1572 0.7004 0.096 Uiso 0.528(15) 1 calc R U P D 1
C42B C 0.4390(15) -0.2253(12) 0.5962(7) 0.068(6) Uani 0.472(15) 1 d D . P D 2
H42D H 0.4141 -0.2956 0.6045 0.103 Uiso 0.472(15) 1 calc R U P D 2
H42E H 0.3942 -0.1834 0.5798 0.103 Uiso 0.472(15) 1 calc R U P D 2
H42F H 0.4910 -0.2364 0.5773 0.103 Uiso 0.472(15) 1 calc R U P D 2
C43B C 0.3844(10) -0.1507(12) 0.6717(7) 0.061(5) Uani 0.472(15) 1 d D . P D 2
H43D H 0.4066 -0.1109 0.6978 0.092 Uiso 0.472(15) 1 calc R U P D 2
H43E H 0.3360 -0.1099 0.6575 0.092 Uiso 0.472(15) 1 calc R U P D 2
H43F H 0.3623 -0.2217 0.6811 0.092 Uiso 0.472(15) 1 calc R U P D 2
C44B C 0.5288(11) -0.2388(10) 0.6663(6) 0.053(5) Uani 0.472(15) 1 d D . P D 2
H44D H 0.5459 -0.1980 0.6931 0.079 Uiso 0.472(15) 1 calc R U P D 2
H44E H 0.4978 -0.3051 0.6750 0.079 Uiso 0.472(15) 1 calc R U P D 2
H44F H 0.5822 -0.2576 0.6495 0.079 Uiso 0.472(15) 1 calc R U P D 2
C45 C 0.9750(3) 0.3359(4) 0.61161(18) 0.0294(10) Uani 1 1 d . . . . .
H451 H 1.0140 0.3191 0.5861 0.035 Uiso 1 1 calc R U . . .
H452 H 1.0106 0.3297 0.6394 0.035 Uiso 1 1 calc R U . . .
C46 C 0.9402(6) 0.4457(6) 0.6072(2) 0.0511(17) Uani 1 1 d . . . . .
H461 H 0.8956 0.4482 0.5827 0.061 Uiso 1 1 calc R U . . .
H462 H 0.9891 0.4959 0.5996 0.061 Uiso 1 1 calc R U . . .
C47 C 0.8157(5) 0.4870(6) 0.6504(3) 0.0529(17) Uani 1 1 d . . . . .
H47 H 0.7831 0.4681 0.6242 0.063 Uiso 1 1 calc R U . . .
C48 C 0.7649(7) 0.5233(5) 0.6902(2) 0.054(2) Uani 1 1 d . . . . .
C49 C 0.6800(8) 0.5288(6) 0.6910(3) 0.0769(19) Uani 1 1 d . . . . .
H49 H 0.6485 0.5112 0.6644 0.092 Uiso 1 1 calc R U . . .
C50 C 0.6295(8) 0.5592(8) 0.7287(3) 0.089(2) Uani 1 1 d . . . . .
H50 H 0.5664 0.5611 0.7289 0.107 Uiso 1 1 calc R U . . .
C51 C 0.6861(7) 0.5873(6) 0.7674(3) 0.062(2) Uani 1 1 d . . . . .
H51 H 0.6573 0.6114 0.7937 0.074 Uiso 1 1 calc R U . . .
C52 C 0.7746(9) 0.5813(6) 0.7684(2) 0.070(3) Uani 1 1 d . . . . .
C53 C 0.8211(6) 0.5472(6) 0.7290(2) 0.0549(18) Uani 1 1 d . . . . .
C54 C 0.5215(4) 0.3400(4) 0.61133(17) 0.0285(10) Uani 1 1 d . . . . .
H541 H 0.5310 0.3906 0.6365 0.034 Uiso 1 1 calc R U . . .
H542 H 0.4648 0.3015 0.6164 0.034 Uiso 1 1 calc R U . . .
C55 C 0.5140(6) 0.4059(6) 0.5673(3) 0.0544(17) Uani 1 1 d . . . . .
H551 H 0.5014 0.3562 0.5421 0.065 Uiso 1 1 calc R U . . .
H552 H 0.4641 0.4579 0.5694 0.065 Uiso 1 1 calc R U . . .
C56 C 0.6451(7) 0.4291(6) 0.5288(3) 0.066(2) Uani 1 1 d . . . . .
H56 H 0.6255 0.3701 0.5109 0.079 Uiso 1 1 calc R U . . .
C57 C 0.7374(7) 0.4789(6) 0.5196(3) 0.069(3) Uani 1 1 d . . . . .
C58 C 0.7527(5) 0.5766(6) 0.5408(2) 0.0480(16) Uani 1 1 d . . . . .
C59 C 0.8391(7) 0.6252(8) 0.5315(3) 0.072(2) Uani 1 1 d . . . . .
C60 C 0.8934(8) 0.5784(8) 0.5050(3) 0.0769(19) Uani 1 1 d . . . . .
H60 H 0.9508 0.6090 0.5016 0.092 Uiso 1 1 calc R U . . .
C61 C 0.8729(8) 0.4868(11) 0.4814(3) 0.089(2) Uani 1 1 d . . . . .
H61 H 0.9127 0.4591 0.4599 0.107 Uiso 1 1 calc R U . . .
C62 C 0.7866(10) 0.4315(12) 0.4904(4) 0.107(4) Uani 1 1 d . . . . .
H62 H 0.7692 0.3666 0.4757 0.129 Uiso 1 1 calc R U . . .
C21 C 0.7493(3) 0.1250(4) 0.53367(13) 0.0212(9) Uani 1 1 d . . . . .
C23 C 0.5571(3) 0.0891(4) 0.58098(14) 0.0224(9) Uani 1 1 d . . . . .
N46 N 0.8988(4) 0.4801(5) 0.64943(19) 0.0481(14) Uani 1 1 d . . . . .
N55 N 0.5949(5) 0.4637(5) 0.5590(2) 0.0534(15) Uani 1 1 d . . . . .
O2S O 0.7481(4) 0.8689(4) 0.58771(16) 0.0584(14) Uani 1 1 d . . . . .
H2S H 0.7947 0.8319 0.5857 0.088 Uiso 1 1 calc R U . . .
O7 O 0.7478(2) 0.2512(3) 0.66752(11) 0.0269(8) Uani 1 1 d D . . . .
O14 O 0.9026(2) 0.2614(3) 0.61263(12) 0.0285(8) Uani 1 1 d . . . . .
O21 O 0.7489(2) 0.2110(3) 0.56207(11) 0.0256(8) Uani 1 1 d D . . . .
O28 O 0.5919(2) 0.2635(3) 0.61092(13) 0.0289(8) Uani 1 1 d . . . . .
O52 O 0.8211(5) 0.6047(7) 0.8052(2) 0.0872(17) Uani 1 1 d . . . . .
H52 H 0.8713 0.6285 0.7981 0.131 Uiso 1 1 calc R U . . .
O53 O 0.9063(5) 0.5410(7) 0.7310(2) 0.0872(17) Uani 1 1 d . . . . .
H53 H 0.9261 0.5891 0.7482 0.131 Uiso 1 1 calc R U . . .
O58 O 0.7046(5) 0.6262(5) 0.5702(2) 0.0728(17) Uani 1 1 d . . . . .
H58 H 0.6766 0.5804 0.5852 0.109 Uiso 1 1 calc R U . . .
O59 O 0.8639(6) 0.7205(7) 0.5510(3) 0.103(3) Uani 1 1 d . . . . .
H59 H 0.8587 0.7154 0.5788 0.154 Uiso 1 1 calc R U . . .
H21 H 0.706(8) 0.196(14) 0.583(4) 0.154 Uiso 1 1 d D U . . .
H7 H 0.703(8) 0.244(15) 0.647(4) 0.154 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C27 1.515(6) . ?
C1 C2 1.517(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1S C2S 1.489(10) . ?
C1S H11S 0.9800 . ?
C1S H12S 0.9800 . ?
C1S H13S 0.9800 . ?
C2 C3 1.388(6) . ?
C2 C7 1.393(7) . ?
C2S O2S 1.452(8) . ?
C2S H21S 0.9900 . ?
C2S H22S 0.9900 . ?
C3 C4 1.403(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(7) . ?
C4 C29 1.532(6) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(7) . ?
C6 C8 1.518(7) . ?
C7 O7 1.371(5) . ?
C8 C9 1.526(6) . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C9 C14 1.400(6) . ?
C9 C10 1.407(7) . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(8) . ?
C11 C33 1.537(8) . ?
C12 C13 1.389(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(6) . ?
C13 C15 1.510(6) . ?
C14 O14 1.390(6) . ?
C15 C16 1.515(7) . ?
C15 H151 0.9900 . ?
C15 H152 0.9900 . ?
C16 C17 1.397(7) . ?
C16 C21 1.402(7) . ?
C17 C18 1.377(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(8) . ?
C18 C37 1.533(7) . ?
C19 C20 1.397(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(7) . ?
C20 C22 1.506(7) . ?
C22 C23 1.520(6) . ?
C22 H221 0.9900 . ?
C22 H222 0.9900 . ?
C24 C25 1.387(7) . ?
C24 C23 1.399(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(7) . ?
C25 C41 1.519(7) . ?
C26 C27 1.396(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(6) . ?
C28 C23 1.386(6) . ?
C28 O28 1.392(6) . ?
C29 C30B 1.423(16) . ?
C29 C32 1.473(14) . ?
C29 C31 1.553(12) . ?
C29 C30 1.595(14) . ?
C29 C31B 1.611(13) . ?
C29 C32B 1.628(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 C34B 1.38(2) . ?
C33 C36 1.432(13) . ?
C33 C35B 1.52(3) . ?
C33 C34 1.562(12) . ?
C33 C36B 1.62(2) . ?
C33 C35 1.647(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C39B 1.40(2) . ?
C37 C38 1.407(10) . ?
C37 C39 1.609(10) . ?
C37 C40 1.612(9) . ?
C37 C38B 1.67(2) . ?
C37 C40B 1.682(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C44 1.448(14) . ?
C41 C42B 1.447(18) . ?
C41 C43 1.583(14) . ?
C41 C44B 1.582(14) . ?
C41 C42 1.605(13) . ?
C41 C43B 1.640(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 O14 1.428(6) . ?
C45 C46 1.459(9) . ?
C45 H451 0.9900 . ?
C45 H452 0.9900 . ?
C46 N46 1.480(9) . ?
C46 H461 0.9900 . ?
C46 H462 0.9900 . ?
C47 N46 1.255(10) . ?
C47 C48 1.492(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.279(14) . ?
C48 C53 1.462(12) . ?
C49 C50 1.419(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.474(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.335(15) . ?
C51 H51 0.9500 . ?
C52 O52 1.332(12) . ?
C52 C53 1.441(10) . ?
C53 O53 1.286(10) . ?
C54 O28 1.419(6) . ?
C54 C55 1.555(9) . ?
C54 H541 0.9900 . ?
C54 H542 0.9900 . ?
C55 N55 1.435(10) . ?
C55 H551 0.9900 . ?
C55 H552 0.9900 . ?
C56 N55 1.262(11) . ?
C56 C57 1.546(14) . ?
C56 H56 0.9500 . ?
C57 C62 1.295(16) . ?
C57 C58 1.382(12) . ?
C58 O58 1.300(10) . ?
C58 C59 1.462(12) . ?
C59 C60 1.282(15) . ?
C59 O59 1.364(14) . ?
C60 C61 1.368(17) . ?
C60 H60 0.9500 . ?
C61 C62 1.494(19) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C21 O21 1.361(5) . ?
O2S H2S 0.8400 . ?
O7 H7 0.92(2) . ?
O21 H21 0.92(2) . ?
O52 H52 0.8400 . ?
O53 H53 0.8400 . ?
O58 H58 0.8400 . ?
O59 H59 0.8400 . ?

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
C27 C1 C2 111.7(4) . . ?
C27 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C27 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C2S C1S H11S 109.5 . . ?
C2S C1S H12S 109.5 . . ?
H11S C1S H12S 109.5 . . ?
C2S C1S H13S 109.5 . . ?
H11S C1S H13S 109.5 . . ?
H12S C1S H13S 109.5 . . ?
C3 C2 C7 118.7(5) . . ?
C3 C2 C1 119.8(5) . . ?
C7 C2 C1 121.5(4) . . ?
O2S C2S C1S 109.1(5) . . ?
O2S C2S H21S 109.9 . . ?
C1S C2S H21S 109.9 . . ?
O2S C2S H22S 109.9 . . ?
C1S C2S H22S 109.9 . . ?
H21S C2S H22S 108.3 . . ?
C2 C3 C4 122.5(5) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 116.9(4) . . ?
C3 C4 C29 120.8(5) . . ?
C5 C4 C29 122.3(5) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 C8 119.6(5) . . ?
C7 C6 C8 120.9(4) . . ?
O7 C7 C2 119.9(4) . . ?
O7 C7 C6 119.4(4) . . ?
C2 C7 C6 120.7(4) . . ?
C6 C8 C9 112.0(4) . . ?
C6 C8 H81 109.2 . . ?
C9 C8 H81 109.2 . . ?
C6 C8 H82 109.2 . . ?
C9 C8 H82 109.2 . . ?
H81 C8 H82 107.9 . . ?
C14 C9 C10 117.6(4) . . ?
C14 C9 C8 120.7(4) . . ?
C10 C9 C8 121.6(4) . . ?
C11 C10 C9 122.8(4) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 117.2(5) . . ?
C10 C11 C33 122.0(6) . . ?
C12 C11 C33 120.8(5) . . ?
C13 C12 C11 122.5(5) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C15 121.3(4) . . ?
C14 C13 C15 120.1(4) . . ?
O14 C14 C9 119.4(4) . . ?
O14 C14 C13 119.7(4) . . ?
C9 C14 C13 120.9(4) . . ?
C13 C15 C16 113.1(4) . . ?
C13 C15 H151 109.0 . . ?
C16 C15 H151 109.0 . . ?
C13 C15 H152 109.0 . . ?
C16 C15 H152 109.0 . . ?
H151 C15 H152 107.8 . . ?
C17 C16 C21 117.8(4) . . ?
C17 C16 C15 121.2(4) . . ?
C21 C16 C15 121.1(4) . . ?
C18 C17 C16 123.1(5) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C19 C18 C17 117.7(4) . . ?
C19 C18 C37 120.9(5) . . ?
C17 C18 C37 121.4(5) . . ?
C18 C19 C20 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 C22 121.0(4) . . ?
C19 C20 C22 120.0(4) . . ?
C20 C22 C23 113.3(4) . . ?
C20 C22 H221 108.9 . . ?
C23 C22 H221 108.9 . . ?
C20 C22 H222 108.9 . . ?
C23 C22 H222 108.9 . . ?
H221 C22 H222 107.7 . . ?
C25 C24 C23 122.8(4) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C26 C25 C24 116.7(4) . . ?
C26 C25 C41 122.1(5) . . ?
C24 C25 C41 121.3(5) . . ?
C25 C26 C27 123.4(4) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C28 117.1(4) . . ?
C26 C27 C1 121.0(4) . . ?
C28 C27 C1 121.7(4) . . ?
C23 C28 O28 118.7(4) . . ?
C23 C28 C27 121.7(4) . . ?
O28 C28 C27 119.5(4) . . ?
C30B C29 C4 117.1(8) . . ?
C32 C29 C4 115.3(6) . . ?
C32 C29 C31 111.8(8) . . ?
C4 C29 C31 108.5(6) . . ?
C32 C29 C30 110.8(9) . . ?
C4 C29 C30 107.4(5) . . ?
C31 C29 C30 102.1(7) . . ?
C30B C29 C31B 109.2(10) . . ?
C4 C29 C31B 106.0(6) . . ?
C30B C29 C32B 115.8(10) . . ?
C4 C29 C32B 106.2(6) . . ?
C31B C29 C32B 101.0(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29 C32B H32D 109.5 . . ?
C29 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33 C35B 119.9(17) . . ?
C34B C33 C11 116.0(12) . . ?
C36 C33 C11 117.0(7) . . ?
C35B C33 C11 106.4(9) . . ?
C36 C33 C34 110.8(8) . . ?
C11 C33 C34 109.5(6) . . ?
C34B C33 C36B 111.7(15) . . ?
C35B C33 C36B 94.8(17) . . ?
C11 C33 C36B 105.2(9) . . ?
C36 C33 C35 111.2(8) . . ?
C11 C33 C35 106.2(6) . . ?
C34 C33 C35 100.9(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C39B C37 C18 122.1(10) . . ?
C38 C37 C18 117.4(6) . . ?
C38 C37 C39 111.3(6) . . ?
C18 C37 C39 107.3(5) . . ?
C38 C37 C40 111.3(6) . . ?
C18 C37 C40 107.1(5) . . ?
C39 C37 C40 101.1(6) . . ?
C39B C37 C38B 112.7(12) . . ?
C18 C37 C38B 105.8(8) . . ?
C39B C37 C40B 112.4(13) . . ?
C18 C37 C40B 105.8(6) . . ?
C38B C37 C40B 94.2(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C44 C41 C25 114.8(8) . . ?
C42B C41 C25 117.4(7) . . ?
C44 C41 C43 110.8(10) . . ?
C25 C41 C43 107.1(6) . . ?
C42B C41 C44B 110.7(11) . . ?
C25 C41 C44B 109.6(7) . . ?
C44 C41 C42 111.0(10) . . ?
C25 C41 C42 107.7(6) . . ?
C43 C41 C42 105.0(11) . . ?
C42B C41 C43B 113.6(12) . . ?
C25 C41 C43B 105.4(6) . . ?
C44B C41 C43B 98.3(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41 C43B H43D 109.5 . . ?
C41 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
O14 C45 C46 109.2(5) . . ?
O14 C45 H451 109.8 . . ?
C46 C45 H451 109.8 . . ?
O14 C45 H452 109.8 . . ?
C46 C45 H452 109.8 . . ?
H451 C45 H452 108.3 . . ?
C45 C46 N46 110.0(5) . . ?
C45 C46 H461 109.7 . . ?
N46 C46 H461 109.7 . . ?
C45 C46 H462 109.7 . . ?
N46 C46 H462 109.7 . . ?
H461 C46 H462 108.2 . . ?
N46 C47 C48 123.9(8) . . ?
N46 C47 H47 118.0 . . ?
C48 C47 H47 118.0 . . ?
C49 C48 C53 122.9(8) . . ?
C49 C48 C47 123.5(8) . . ?
C53 C48 C47 113.6(8) . . ?
C48 C49 C50 125.0(10) . . ?
C48 C49 H49 117.5 . . ?
C50 C49 H49 117.5 . . ?
C49 C50 C51 112.3(10) . . ?
C49 C50 H50 123.9 . . ?
C51 C50 H50 123.9 . . ?
C52 C51 C50 124.9(7) . . ?
C52 C51 H51 117.5 . . ?
C50 C51 H51 117.5 . . ?
O52 C52 C51 121.4(7) . . ?
O52 C52 C53 119.2(10) . . ?
C51 C52 C53 119.4(8) . . ?
O53 C53 C52 118.0(8) . . ?
O53 C53 C48 126.5(7) . . ?
C52 C53 C48 115.4(8) . . ?
O28 C54 C55 112.9(5) . . ?
O28 C54 H541 109.0 . . ?
C55 C54 H541 109.0 . . ?
O28 C54 H542 109.0 . . ?
C55 C54 H542 109.0 . . ?
H541 C54 H542 107.8 . . ?
N55 C55 C54 110.6(7) . . ?
N55 C55 H551 109.5 . . ?
C54 C55 H551 109.5 . . ?
N55 C55 H552 109.5 . . ?
C54 C55 H552 109.5 . . ?
H551 C55 H552 108.1 . . ?
N55 C56 C57 122.5(8) . . ?
N55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
C62 C57 C58 127.8(11) . . ?
C62 C57 C56 117.4(11) . . ?
C58 C57 C56 114.4(7) . . ?
O58 C58 C57 129.1(7) . . ?
O58 C58 C59 116.0(8) . . ?
C57 C58 C59 114.6(8) . . ?
C60 C59 O59 118.8(10) . . ?
C60 C59 C58 120.4(10) . . ?
O59 C59 C58 120.8(9) . . ?
C59 C60 C61 123.5(12) . . ?
C59 C60 H60 118.3 . . ?
C61 C60 H60 118.3 . . ?
C60 C61 C62 118.5(10) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C57 C62 C61 114.7(14) . . ?
C57 C62 H62 122.6 . . ?
C61 C62 H62 122.6 . . ?
O21 C21 C20 119.5(4) . . ?
O21 C21 C16 120.1(4) . . ?
C20 C21 C16 120.4(4) . . ?
C28 C23 C24 117.9(4) . . ?
C28 C23 C22 121.7(4) . . ?
C24 C23 C22 120.3(4) . . ?
C47 N46 C46 117.9(7) . . ?
C56 N55 C55 118.1(7) . . ?
C2S O2S H2S 109.5 . . ?
C7 O7 H7 118(10) . . ?
C14 O14 C45 112.6(4) . . ?
C21 O21 H21 106(10) . . ?
C28 O28 C54 114.6(4) . . ?
C52 O52 H52 109.5 . . ?
C53 O53 H53 109.5 . . ?
C58 O58 H58 109.5 . . ?
C59 O59 H59 109.5 . . ?

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
C27 C1 C2 C3 -97.0(5) . . . . ?
C27 C1 C2 C7 80.7(6) . . . . ?
C7 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C4 177.6(4) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C2 C3 C4 C29 -178.5(4) . . . . ?
C3 C4 C5 C6 -2.0(7) . . . . ?
C29 C4 C5 C6 178.2(4) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C4 C5 C6 C8 -179.4(4) . . . . ?
C3 C2 C7 O7 179.3(4) . . . . ?
C1 C2 C7 O7 1.6(6) . . . . ?
C3 C2 C7 C6 -1.4(7) . . . . ?
C1 C2 C7 C6 -179.1(4) . . . . ?
C5 C6 C7 O7 -179.5(4) . . . . ?
C8 C6 C7 O7 0.5(6) . . . . ?
C5 C6 C7 C2 1.1(7) . . . . ?
C8 C6 C7 C2 -178.8(4) . . . . ?
C5 C6 C8 C9 96.4(5) . . . . ?
C7 C6 C8 C9 -83.6(6) . . . . ?
C6 C8 C9 C14 100.8(5) . . . . ?
C6 C8 C9 C10 -75.2(6) . . . . ?
C14 C9 C10 C11 0.0(7) . . . . ?
C8 C9 C10 C11 176.1(5) . . . . ?
C9 C10 C11 C12 -5.5(8) . . . . ?
C9 C10 C11 C33 175.1(5) . . . . ?
C10 C11 C12 C13 5.5(8) . . . . ?
C33 C11 C12 C13 -175.2(5) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C11 C12 C13 C15 -178.4(5) . . . . ?
C10 C9 C14 O14 -175.7(4) . . . . ?
C8 C9 C14 O14 8.1(7) . . . . ?
C10 C9 C14 C13 5.9(7) . . . . ?
C8 C9 C14 C13 -170.3(4) . . . . ?
C12 C13 C14 O14 175.7(4) . . . . ?
C15 C13 C14 O14 -5.8(7) . . . . ?
C12 C13 C14 C9 -5.9(7) . . . . ?
C15 C13 C14 C9 172.6(4) . . . . ?
C12 C13 C15 C16 77.1(6) . . . . ?
C14 C13 C15 C16 -101.4(6) . . . . ?
C13 C15 C16 C17 -99.8(5) . . . . ?
C13 C15 C16 C21 79.0(6) . . . . ?
C21 C16 C17 C18 0.4(7) . . . . ?
C15 C16 C17 C18 179.3(4) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C16 C17 C18 C37 -179.3(5) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C37 C18 C19 C20 179.1(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C18 C19 C20 C22 -178.6(4) . . . . ?
C21 C20 C22 C23 -77.6(6) . . . . ?
C19 C20 C22 C23 100.9(5) . . . . ?
C23 C24 C25 C26 -5.2(8) . . . . ?
C23 C24 C25 C41 174.0(5) . . . . ?
C24 C25 C26 C27 4.0(8) . . . . ?
C41 C25 C26 C27 -175.2(5) . . . . ?
C25 C26 C27 C28 1.8(7) . . . . ?
C25 C26 C27 C1 -173.3(5) . . . . ?
C2 C1 C27 C26 74.5(6) . . . . ?
C2 C1 C27 C28 -100.3(5) . . . . ?
C26 C27 C28 C23 -6.8(7) . . . . ?
C1 C27 C28 C23 168.3(4) . . . . ?
C26 C27 C28 O28 176.5(4) . . . . ?
C1 C27 C28 O28 -8.5(7) . . . . ?
C3 C4 C29 C30B -2.1(11) . . . . ?
C5 C4 C29 C30B 177.6(10) . . . . ?
C3 C4 C29 C32 176.8(9) . . . . ?
C5 C4 C29 C32 -3.5(10) . . . . ?
C3 C4 C29 C31 -57.0(8) . . . . ?
C5 C4 C29 C31 122.8(7) . . . . ?
C3 C4 C29 C30 52.7(7) . . . . ?
C5 C4 C29 C30 -127.5(7) . . . . ?
C3 C4 C29 C31B -124.2(8) . . . . ?
C5 C4 C29 C31B 55.5(9) . . . . ?
C3 C4 C29 C32B 128.9(8) . . . . ?
C5 C4 C29 C32B -51.3(9) . . . . ?
C10 C11 C33 C34B 16.6(14) . . . . ?
C12 C11 C33 C34B -162.8(12) . . . . ?
C10 C11 C33 C36 -170.2(8) . . . . ?
C12 C11 C33 C36 10.4(10) . . . . ?
C10 C11 C33 C35B -119.7(16) . . . . ?
C12 C11 C33 C35B 60.9(17) . . . . ?
C10 C11 C33 C34 62.7(9) . . . . ?
C12 C11 C33 C34 -116.7(8) . . . . ?
C10 C11 C33 C36B 140.5(12) . . . . ?
C12 C11 C33 C36B -38.8(13) . . . . ?
C10 C11 C33 C35 -45.5(8) . . . . ?
C12 C11 C33 C35 135.2(7) . . . . ?
C19 C18 C37 C39B -5.5(14) . . . . ?
C17 C18 C37 C39B 173.4(13) . . . . ?
C19 C18 C37 C38 -173.5(6) . . . . ?
C17 C18 C37 C38 5.4(8) . . . . ?
C19 C18 C37 C39 60.3(7) . . . . ?
C17 C18 C37 C39 -120.8(6) . . . . ?
C19 C18 C37 C40 -47.6(7) . . . . ?
C17 C18 C37 C40 131.3(6) . . . . ?
C19 C18 C37 C38B 125.1(10) . . . . ?
C17 C18 C37 C38B -56.0(10) . . . . ?
C19 C18 C37 C40B -135.7(8) . . . . ?
C17 C18 C37 C40B 43.2(9) . . . . ?
C26 C25 C41 C44 -15.0(11) . . . . ?
C24 C25 C41 C44 165.9(10) . . . . ?
C26 C25 C41 C42B 170.9(11) . . . . ?
C24 C25 C41 C42B -8.3(13) . . . . ?
C26 C25 C41 C43 108.5(9) . . . . ?
C24 C25 C41 C43 -70.7(9) . . . . ?
C26 C25 C41 C44B -61.7(10) . . . . ?
C24 C25 C41 C44B 119.1(10) . . . . ?
C26 C25 C41 C42 -139.1(10) . . . . ?
C24 C25 C41 C42 41.7(11) . . . . ?
C26 C25 C41 C43B 43.2(10) . . . . ?
C24 C25 C41 C43B -136.0(9) . . . . ?
O14 C45 C46 N46 72.0(7) . . . . ?
N46 C47 C48 C49 -179.0(6) . . . . ?
N46 C47 C48 C53 -1.8(10) . . . . ?
C53 C48 C49 C50 0.7(6) . . . . ?
C47 C48 C49 C50 177.6(7) . . . . ?
C48 C49 C50 C51 1.5(6) . . . . ?
C49 C50 C51 C52 -2.5(10) . . . . ?
C50 C51 C52 O52 -177.7(8) . . . . ?
C50 C51 C52 C53 1.3(12) . . . . ?
O52 C52 C53 O53 -0.2(12) . . . . ?
C51 C52 C53 O53 -179.1(8) . . . . ?
O52 C52 C53 C48 -180.0(7) . . . . ?
C51 C52 C53 C48 1.1(11) . . . . ?
C49 C48 C53 O53 178.1(8) . . . . ?
C47 C48 C53 O53 0.9(11) . . . . ?
C49 C48 C53 C52 -2.1(9) . . . . ?
C47 C48 C53 C52 -179.3(6) . . . . ?
O28 C54 C55 N55 -59.2(7) . . . . ?
N55 C56 C57 C62 174.3(9) . . . . ?
N55 C56 C57 C58 -12.4(12) . . . . ?
C62 C57 C58 O58 179.9(10) . . . . ?
C56 C57 C58 O58 7.5(12) . . . . ?
C62 C57 C58 C59 -6.3(14) . . . . ?
C56 C57 C58 C59 -178.8(7) . . . . ?
O58 C58 C59 C60 175.7(8) . . . . ?
C57 C58 C59 C60 1.1(12) . . . . ?
O58 C58 C59 O59 -3.9(12) . . . . ?
C57 C58 C59 O59 -178.5(8) . . . . ?
O59 C59 C60 C61 -175.3(9) . . . . ?
C58 C59 C60 C61 5.1(15) . . . . ?
C59 C60 C61 C62 -6.6(16) . . . . ?
C58 C57 C62 C61 4.8(17) . . . . ?
C56 C57 C62 C61 177.0(9) . . . . ?
C60 C61 C62 C57 1.7(16) . . . . ?
C19 C20 C21 O21 179.7(4) . . . . ?
C22 C20 C21 O21 -1.8(6) . . . . ?
C19 C20 C21 C16 0.0(6) . . . . ?
C22 C20 C21 C16 178.6(4) . . . . ?
C17 C16 C21 O21 -179.9(4) . . . . ?
C15 C16 C21 O21 1.3(7) . . . . ?
C17 C16 C21 C20 -0.2(6) . . . . ?
C15 C16 C21 C20 -179.1(4) . . . . ?
O28 C28 C23 C24 -177.6(4) . . . . ?
C27 C28 C23 C24 5.7(7) . . . . ?
O28 C28 C23 C22 4.0(7) . . . . ?
C27 C28 C23 C22 -172.7(4) . . . . ?
C25 C24 C23 C28 0.5(7) . . . . ?
C25 C24 C23 C22 178.9(5) . . . . ?
C20 C22 C23 C28 103.9(6) . . . . ?
C20 C22 C23 C24 -74.4(6) . . . . ?
C48 C47 N46 C46 -178.3(6) . . . . ?
C45 C46 N46 C47 -108.1(7) . . . . ?
C57 C56 N55 C55 -174.8(7) . . . . ?
C54 C55 N55 C56 106.1(8) . . . . ?
C9 C14 O14 C45 86.6(5) . . . . ?
C13 C14 O14 C45 -95.0(5) . . . . ?
C46 C45 O14 C14 -176.8(5) . . . . ?
C23 C28 O28 C54 100.5(5) . . . . ?
C27 C28 O28 C54 -82.7(6) . . . . ?
C55 C54 O28 C28 -121.6(5) . . . . ?

_refine_diff_density_max         3.074
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.231


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide and methanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2345277'
loop_
_audit_author_name
_audit_author_address
'Aidar Gubaidullin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'thiacalix[4]arene derivatives'
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H66 N2 O8 S4, C2 H6 O, 0.5(C2 H2 O2)'
_chemical_formula_sum            'C61 H73 N2 O10 S4'
_chemical_formula_weight         1122.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3498(4)
_cell_length_b                   16.2726(6)
_cell_length_c                   19.6183(7)
_cell_angle_alpha                67.9830(10)
_cell_angle_beta                 84.705(2)
_cell_angle_gamma                72.065(2)
_cell_volume                     2913.27(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.74

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1194
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.222
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
Data were corrected for absorption effects using 
the multi-scan method (G.M. Sheldrick (1998a). 
SADABS v.2.01, Bruker.Siemens Area Detector Absorption 
Correction Program. Bruker AXS. Madison. Wisconsin. USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus I\mS DIAMOND Mo X-ray tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_detector                 'area detector PHOTON III'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            275438
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_av_R_equivalents  0.1545
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         33.226
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             22174
_reflns_number_gt                12371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+1.6107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22174
_refine_ls_number_parameters     772
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2064
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1S O 1.4129(4) -0.0448(3) 0.5953(2) 0.0998(8) Uani 1 1 d D . . . .
C1S C 1.5040(5) -0.1176(4) 0.5904(4) 0.0998(8) Uani 1 1 d D . . . .
H11S H 1.4995 -0.1122 0.5386 0.120 Uiso 1 1 calc R U . . .
H12S H 1.4712 -0.1712 0.6203 0.120 Uiso 1 1 calc R U . . .
C2S C 1.6375(5) -0.1436(4) 0.6079(4) 0.0998(8) Uani 1 1 d . . . . .
H21S H 1.6840 -0.2010 0.5992 0.150 Uiso 1 1 calc R U . . .
H22S H 1.6769 -0.0945 0.5774 0.150 Uiso 1 1 calc R U . . .
H23S H 1.6483 -0.1541 0.6599 0.150 Uiso 1 1 calc R U . . .
C2 C -0.0327(2) 0.45207(15) 0.75310(12) 0.0215(4) Uani 1 1 d . . . . .
C3 C -0.0630(2) 0.53320(16) 0.76773(13) 0.0249(4) Uani 1 1 d . . . . .
H3 H -0.1213 0.5889 0.7346 0.030 Uiso 1 1 calc R U . . .
C3S C 0.9486(4) -0.0062(2) 0.9793(2) 0.0607(10) Uani 1 1 d . . . . .
H3S H 0.9111 0.0347 0.9319 0.073 Uiso 1 1 calc R U . . .
C4 C -0.0094(2) 0.53478(17) 0.83018(14) 0.0272(5) Uani 1 1 d . . . . .
C5 C 0.0751(2) 0.45172(17) 0.87766(13) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.1122 0.4510 0.9205 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1070(2) 0.36943(16) 0.86420(12) 0.0228(4) Uani 1 1 d . . . . .
C7 C 0.0540(2) 0.37017(15) 0.80102(12) 0.0197(4) Uani 1 1 d . . . . .
C9 C 0.3716(2) 0.26092(15) 0.91808(12) 0.0227(4) Uani 1 1 d . . . . .
C10 C 0.4396(2) 0.27559(16) 0.96908(12) 0.0252(4) Uani 1 1 d . . . . .
H10 H 0.3902 0.2908 1.0082 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5764(2) 0.26857(17) 0.96412(13) 0.0272(5) Uani 1 1 d . . . . .
C12 C 0.6454(2) 0.24619(16) 0.90562(13) 0.0272(5) Uani 1 1 d . . . . .
H12 H 0.7397 0.2405 0.9012 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5810(2) 0.23205(16) 0.85387(13) 0.0253(4) Uani 1 1 d . . . . .
C14 C 0.4422(2) 0.23904(15) 0.85962(12) 0.0222(4) Uani 1 1 d . . . . .
C16 C 0.5823(2) 0.32877(16) 0.71109(13) 0.0258(5) Uani 1 1 d . . . . .
C17 C 0.5543(2) 0.40707(17) 0.72960(14) 0.0279(5) Uani 1 1 d . . . . .
H17 H 0.5940 0.4020 0.7733 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4699(2) 0.49221(17) 0.68579(14) 0.0292(5) Uani 1 1 d . . . . .
C19 C 0.4150(2) 0.49780(17) 0.62167(14) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.3565 0.5555 0.5911 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4436(2) 0.42090(16) 0.60099(13) 0.0261(5) Uani 1 1 d . . . . .
C21 C 0.5307(2) 0.33628(16) 0.64483(13) 0.0253(5) Uani 1 1 d . . . . .
C23 C 0.1999(2) 0.49525(16) 0.53487(12) 0.0249(4) Uani 1 1 d . . . . .
C24 C 0.1523(3) 0.59001(16) 0.49342(12) 0.0265(5) Uani 1 1 d . . . . .
H24 H 0.2062 0.6172 0.4548 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0284(2) 0.64613(16) 0.50673(13) 0.0260(5) Uani 1 1 d . . . . .
C26 C -0.0498(2) 0.60330(15) 0.56198(12) 0.0244(4) Uani 1 1 d . . . . .
H26 H -0.1359 0.6395 0.5714 0.029 Uiso 1 1 calc R U . . .
C27 C -0.0051(2) 0.50849(15) 0.60398(12) 0.0223(4) Uani 1 1 d . . . . .
C28 C 0.1209(2) 0.45406(15) 0.59153(12) 0.0223(4) Uani 1 1 d . . . . .
C29 C -0.0530(2) 0.62442(18) 0.84612(15) 0.0325(5) Uani 1 1 d . . . . .
C30 C 0.0380(4) 0.6200(2) 0.9055(2) 0.0579(10) Uani 1 1 d . . . . .
H301 H 0.0100 0.6797 0.9123 0.087 Uiso 1 1 calc R U . . .
H302 H 0.1328 0.6068 0.8903 0.087 Uiso 1 1 calc R U . . .
H303 H 0.0296 0.5708 0.9519 0.087 Uiso 1 1 calc R U . . .
C31 C -0.1980(3) 0.6366(2) 0.87494(17) 0.0407(6) Uani 1 1 d . . . . .
H311 H -0.1991 0.5832 0.9197 0.061 Uiso 1 1 calc R U . . .
H312 H -0.2589 0.6411 0.8374 0.061 Uiso 1 1 calc R U . . .
H313 H -0.2286 0.6934 0.8861 0.061 Uiso 1 1 calc R U . . .
C32 C -0.0494(3) 0.7075(2) 0.77717(17) 0.0430(7) Uani 1 1 d . . . . .
H321 H -0.0731 0.7634 0.7894 0.065 Uiso 1 1 calc R U . . .
H322 H -0.1148 0.7156 0.7404 0.065 Uiso 1 1 calc R U . . .
H323 H 0.0421 0.6972 0.7572 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6503(3) 0.29078(19) 1.01645(15) 0.0345(6) Uani 1 1 d . . . . .
C34A C 0.7833(5) 0.2095(4) 1.0445(3) 0.0471(13) Uani 0.678(8) 1 d . . P A 1
H341 H 0.8379 0.2023 1.0024 0.071 Uiso 0.678(8) 1 calc R U P A 1
H342 H 0.8352 0.2231 1.0762 0.071 Uiso 0.678(8) 1 calc R U P A 1
H343 H 0.7606 0.1520 1.0726 0.071 Uiso 0.678(8) 1 calc R U P A 1
C35A C 0.5674(6) 0.3023(6) 1.0791(3) 0.0581(18) Uani 0.678(8) 1 d . . P A 1
H351 H 0.6186 0.3163 1.1108 0.087 Uiso 0.678(8) 1 calc R U P A 1
H352 H 0.4836 0.3535 1.0610 0.087 Uiso 0.678(8) 1 calc R U P A 1
H353 H 0.5445 0.2449 1.1074 0.087 Uiso 0.678(8) 1 calc R U P A 1
C36A C 0.6908(5) 0.3786(3) 0.9704(2) 0.0416(13) Uani 0.678(8) 1 d . . P A 1
H361 H 0.7458 0.3684 0.9293 0.062 Uiso 0.678(8) 1 calc R U P A 1
H362 H 0.6087 0.4309 0.9513 0.062 Uiso 0.678(8) 1 calc R U P A 1
H363 H 0.7436 0.3926 1.0014 0.062 Uiso 0.678(8) 1 calc R U P A 1
C34B C 0.8001(11) 0.2694(15) 1.0115(11) 0.082(6) Uani 0.322(8) 1 d . . P A 2
H344 H 0.8350 0.2866 1.0474 0.123 Uiso 0.322(8) 1 calc R U P A 2
H345 H 0.8407 0.2028 1.0220 0.123 Uiso 0.322(8) 1 calc R U P A 2
H346 H 0.8237 0.3046 0.9619 0.123 Uiso 0.322(8) 1 calc R U P A 2
C35B C 0.6164(16) 0.2406(12) 1.0994(7) 0.067(4) Uani 0.322(8) 1 d . . P A 2
H354 H 0.5178 0.2537 1.1043 0.100 Uiso 0.322(8) 1 calc R U P A 2
H355 H 0.6589 0.1735 1.1142 0.100 Uiso 0.322(8) 1 calc R U P A 2
H356 H 0.6516 0.2637 1.1311 0.100 Uiso 0.322(8) 1 calc R U P A 2
C36B C 0.5838(14) 0.3979(7) 1.0064(7) 0.060(4) Uani 0.322(8) 1 d . . P A 2
H364 H 0.4849 0.4117 1.0097 0.089 Uiso 0.322(8) 1 calc R U P A 2
H365 H 0.6193 0.4101 1.0451 0.089 Uiso 0.322(8) 1 calc R U P A 2
H366 H 0.6068 0.4374 0.9582 0.089 Uiso 0.322(8) 1 calc R U P A 2
C37 C 0.4354(3) 0.57734(19) 0.70864(18) 0.0403(6) Uani 1 1 d . . . . .
C38A C 0.5613(5) 0.5956(4) 0.7231(4) 0.0525(16) Uani 0.623(5) 1 d . . P B 1
H381 H 0.6239 0.5377 0.7553 0.079 Uiso 0.623(5) 1 calc R U P B 1
H382 H 0.6050 0.6198 0.6764 0.079 Uiso 0.623(5) 1 calc R U P B 1
H383 H 0.5374 0.6412 0.7470 0.079 Uiso 0.623(5) 1 calc R U P B 1
C39A C 0.3603(5) 0.5485(3) 0.7879(3) 0.0391(11) Uani 0.623(5) 1 d . . P B 1
H391 H 0.2766 0.5357 0.7815 0.059 Uiso 0.623(5) 1 calc R U P B 1
H392 H 0.4213 0.4929 0.8235 0.059 Uiso 0.623(5) 1 calc R U P B 1
H393 H 0.3383 0.5996 0.8060 0.059 Uiso 0.623(5) 1 calc R U P B 1
C40A C 0.3325(5) 0.6618(3) 0.6598(3) 0.0422(12) Uani 0.623(5) 1 d . . P B 1
H401 H 0.2530 0.6450 0.6526 0.063 Uiso 0.623(5) 1 calc R U P B 1
H402 H 0.3047 0.7086 0.6826 0.063 Uiso 0.623(5) 1 calc R U P B 1
H403 H 0.3723 0.6872 0.6120 0.063 Uiso 0.623(5) 1 calc R U P B 1
C38B C 0.5219(10) 0.5640(7) 0.7695(6) 0.049(2) Uani 0.377(5) 1 d . . P B 2
H384 H 0.6168 0.5353 0.7608 0.073 Uiso 0.377(5) 1 calc R U P B 2
H385 H 0.5125 0.6243 0.7727 0.073 Uiso 0.377(5) 1 calc R U P B 2
H386 H 0.4939 0.5236 0.8158 0.073 Uiso 0.377(5) 1 calc R U P B 2
C39B C 0.2944(8) 0.6175(7) 0.7082(6) 0.052(3) Uani 0.377(5) 1 d . . P B 2
H394 H 0.2533 0.6210 0.6638 0.078 Uiso 0.377(5) 1 calc R U P B 2
H395 H 0.2563 0.5795 0.7518 0.078 Uiso 0.377(5) 1 calc R U P B 2
H396 H 0.2750 0.6802 0.7087 0.078 Uiso 0.377(5) 1 calc R U P B 2
C40B C 0.4934(10) 0.6557(6) 0.6364(5) 0.054(3) Uani 0.377(5) 1 d . . P B 2
H404 H 0.5922 0.6315 0.6338 0.082 Uiso 0.377(5) 1 calc R U P B 2
H405 H 0.4503 0.6656 0.5904 0.082 Uiso 0.377(5) 1 calc R U P B 2
H406 H 0.4708 0.7147 0.6439 0.082 Uiso 0.377(5) 1 calc R U P B 2
C41 C -0.0152(3) 0.75208(16) 0.46761(14) 0.0314(5) Uani 1 1 d . . . . .
C42 C -0.1647(3) 0.79005(18) 0.44334(17) 0.0413(7) Uani 1 1 d . . . . .
H421 H -0.1802 0.7623 0.4095 0.062 Uiso 1 1 calc R U . . .
H422 H -0.1888 0.8576 0.4184 0.062 Uiso 1 1 calc R U . . .
H423 H -0.2211 0.7747 0.4865 0.062 Uiso 1 1 calc R U . . .
C44 C 0.0091(3) 0.79400(19) 0.52158(16) 0.0434(7) Uani 1 1 d . . . . .
H441 H -0.0449 0.7761 0.5654 0.065 Uiso 1 1 calc R U . . .
H442 H -0.0180 0.8618 0.4980 0.065 Uiso 1 1 calc R U . . .
H443 H 0.1057 0.7710 0.5359 0.065 Uiso 1 1 calc R U . . .
C45 C 0.0012(2) 0.23305(16) 0.81758(13) 0.0266(5) Uani 1 1 d . . . . .
H451 H -0.0927 0.2678 0.7980 0.032 Uiso 1 1 calc R U . . .
H452 H 0.0008 0.2162 0.8716 0.032 Uiso 1 1 calc R U . . .
C46 C 0.0509(3) 0.14696(17) 0.79946(15) 0.0348(6) Uani 1 1 d . . . . .
H461 H -0.0115 0.1087 0.8201 0.042 Uiso 1 1 calc R U . . .
H462 H 0.0497 0.1647 0.7454 0.042 Uiso 1 1 calc R U . . .
C47 C 0.2704(3) 0.05020(16) 0.79067(13) 0.0277(5) Uani 1 1 d . . . . .
H47 H 0.2386 0.0572 0.7443 0.033 Uiso 1 1 calc R U . . .
C48 C 0.4077(3) -0.00662(16) 0.81365(13) 0.0292(5) Uani 1 1 d . . . . .
C49 C 0.4650(2) -0.01323(16) 0.87906(13) 0.0271(5) Uani 1 1 d . . . . .
C50 C 0.6040(2) -0.06460(17) 0.89591(14) 0.0300(5) Uani 1 1 d . . . . .
C51 C 0.6759(3) -0.11090(18) 0.85229(16) 0.0378(6) Uani 1 1 d . . . . .
H51 H 0.7681 -0.1465 0.8649 0.045 Uiso 1 1 calc R U . . .
C52 C 0.6162(3) -0.1068(2) 0.78918(17) 0.0447(7) Uani 1 1 d . . . . .
H52 H 0.6671 -0.1406 0.7602 0.054 Uiso 1 1 calc R U . . .
C53 C 0.4853(3) -0.05442(18) 0.76959(15) 0.0375(6) Uani 1 1 d . . . . .
H53 H 0.4459 -0.0500 0.7260 0.045 Uiso 1 1 calc R U . . .
C54 C 0.4775(2) 0.20513(16) 0.64243(14) 0.0266(5) Uani 1 1 d . . . . .
H541 H 0.3828 0.2448 0.6288 0.032 Uiso 1 1 calc R U . . .
H542 H 0.4833 0.1689 0.6960 0.032 Uiso 1 1 calc R U . . .
C55 C 0.5217(2) 0.14116(17) 0.59987(15) 0.0301(5) Uani 1 1 d . . . . .
H551 H 0.4622 0.1004 0.6122 0.036 Uiso 1 1 calc R U . . .
H552 H 0.5089 0.1790 0.5466 0.036 Uiso 1 1 calc R U . . .
C56 C 0.7296(3) 0.05327(16) 0.67647(15) 0.0314(5) Uani 1 1 d . . . . .
H56 H 0.6831 0.0677 0.7165 0.038 Uiso 1 1 calc R U . . .
C57 C 0.8684(3) 0.00016(16) 0.68665(15) 0.0313(5) Uani 1 1 d . . . . .
C58 C 0.9417(2) -0.01862(16) 0.62661(14) 0.0286(5) Uani 1 1 d . . . . .
C59 C 1.0853(3) -0.06410(17) 0.63903(16) 0.0338(6) Uani 1 1 d . . . . .
C60 C 1.1451(3) -0.09168(19) 0.70660(17) 0.0396(6) Uani 1 1 d . . . . .
H60 H 1.2396 -0.1233 0.7138 0.048 Uiso 1 1 calc R U . . .
C61 C 1.0686(3) -0.07383(19) 0.76576(16) 0.0387(6) Uani 1 1 d . . . . .
H61 H 1.1115 -0.0940 0.8124 0.046 Uiso 1 1 calc R U . . .
C62 C 0.9340(3) -0.02795(18) 0.75591(16) 0.0371(6) Uani 1 1 d . . . . .
H62 H 0.8832 -0.0145 0.7953 0.044 Uiso 1 1 calc R U . . .
C43 C 0.0696(3) 0.7815(2) 0.39912(16) 0.0460(7) Uani 1 1 d . . . . .
H431 H 0.0334 0.8485 0.3722 0.069 Uiso 1 1 calc R U . . .
H432 H 0.0652 0.7482 0.3673 0.069 Uiso 1 1 calc R U . . .
H433 H 0.1643 0.7666 0.4143 0.069 Uiso 1 1 calc R U . . .
N46 N 0.1881(2) 0.09197(13) 0.82853(11) 0.0266(4) Uani 1 1 d . . . . .
N55 N 0.6635(2) 0.08304(14) 0.61448(12) 0.0299(4) Uani 1 1 d . . . . .
O3S O 0.9203(4) -0.0787(3) 1.0169(2) 0.1085(12) Uani 1 1 d . . . . .
O7 O 0.09042(14) 0.29013(10) 0.78505(8) 0.0199(3) Uani 1 1 d . . . . .
O14 O 0.38232(16) 0.22711(12) 0.80702(9) 0.0246(3) Uani 1 1 d . . . . .
O21 O 0.56923(16) 0.26095(11) 0.62316(9) 0.0270(3) Uani 1 1 d . . . . .
O28 O 0.17312(18) 0.36281(11) 0.63338(9) 0.0250(3) Uani 1 1 d . . . . .
O49 O 0.39553(17) 0.02653(12) 0.92400(9) 0.0288(4) Uani 1 1 d D . . . .
O50 O 0.66696(18) -0.06814(13) 0.95491(10) 0.0353(4) Uani 1 1 d . . . . .
O58 O 0.88703(18) 0.00597(12) 0.56296(10) 0.0321(4) Uani 1 1 d D . . . .
O59 O 1.16185(19) -0.07864(14) 0.58228(12) 0.0410(5) Uani 1 1 d . . . . .
S1 S -0.10766(5) 0.45472(4) 0.67334(3) 0.02200(12) Uani 1 1 d . . . . .
S8 S 0.19945(5) 0.26178(4) 0.93203(3) 0.02391(12) Uani 1 1 d . . . . .
S15 S 0.66923(5) 0.21721(4) 0.77521(3) 0.02677(13) Uani 1 1 d . . . . .
S22 S 0.36430(6) 0.42899(4) 0.52104(3) 0.02787(13) Uani 1 1 d . . . . .
H1T H 0.303(3) 0.234(2) 0.8115(17) 0.040(9) Uiso 1 1 d . . . . .
H5T H 1.118(4) -0.058(3) 0.543(2) 0.058(11) Uiso 1 1 d . . . . .
H50 H 0.612(4) -0.034(2) 0.9790(19) 0.053(10) Uiso 1 1 d . . . . .
H28 H 0.128(3) 0.349(2) 0.6619(18) 0.041(10) Uiso 1 1 d . . . . .
H49 H 0.301(4) 0.063(6) 0.910(5) 0.27(4) Uiso 1 1 d D . . . .
H58 H 0.790(4) 0.018(10) 0.576(8) 0.40(8) Uiso 1 1 d D . . . .
H1S H 1.3172(10) -0.040(3) 0.587(3) 0.15(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1S C1S 1.298(6) . ?
O1S H1S 0.991(10) . ?
C1S C2S 1.351(6) . ?
C1S H11S 0.9900 . ?
C1S H12S 0.9900 . ?
C2S H21S 0.9800 . ?
C2S H22S 0.9800 . ?
C2S H23S 0.9800 . ?
C2 C3 1.392(3) . ?
C2 C7 1.394(3) . ?
C2 S1 1.790(2) . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C3S O3S 1.241(5) . ?
C3S C3S 1.501(7) 2_757 ?
C3S H3S 0.9500 . ?
C4 C5 1.392(3) . ?
C4 C29 1.530(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(3) . ?
C6 S8 1.792(2) . ?
C7 O7 1.385(2) . ?
C9 C10 1.402(3) . ?
C9 C14 1.402(3) . ?
C9 S8 1.774(2) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(3) . ?
C11 C33 1.537(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(3) . ?
C13 S15 1.777(2) . ?
C14 O14 1.353(2) . ?
C16 C17 1.393(3) . ?
C16 C21 1.399(3) . ?
C16 S15 1.783(2) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 C37 1.542(3) . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 S22 1.779(2) . ?
C21 O21 1.379(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.402(3) . ?
C23 S22 1.770(2) . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 C41 1.535(3) . ?
C26 C27 1.397(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 S1 1.777(2) . ?
C28 O28 1.358(3) . ?
C29 C32 1.520(4) . ?
C29 C30 1.533(4) . ?
C29 C31 1.535(4) . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 H311 0.9800 . ?
C31 H312 0.9800 . ?
C31 H313 0.9800 . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C33 C35A 1.471(6) . ?
C33 C34B 1.483(11) . ?
C33 C36A 1.538(5) . ?
C33 C34A 1.555(5) . ?
C33 C35B 1.586(14) . ?
C33 C36B 1.606(11) . ?
C34A H341 0.9800 . ?
C34A H342 0.9800 . ?
C34A H343 0.9800 . ?
C35A H351 0.9800 . ?
C35A H352 0.9800 . ?
C35A H353 0.9800 . ?
C36A H361 0.9800 . ?
C36A H362 0.9800 . ?
C36A H363 0.9800 . ?
C34B H344 0.9800 . ?
C34B H345 0.9800 . ?
C34B H346 0.9800 . ?
C35B H354 0.9800 . ?
C35B H355 0.9800 . ?
C35B H356 0.9800 . ?
C36B H364 0.9800 . ?
C36B H365 0.9800 . ?
C36B H366 0.9800 . ?
C37 C39B 1.403(9) . ?
C37 C38B 1.469(9) . ?
C37 C38A 1.494(5) . ?
C37 C40A 1.498(6) . ?
C37 C39A 1.643(6) . ?
C37 C40B 1.719(9) . ?
C38A H381 0.9800 . ?
C38A H382 0.9800 . ?
C38A H383 0.9800 . ?
C39A H391 0.9800 . ?
C39A H392 0.9800 . ?
C39A H393 0.9800 . ?
C40A H401 0.9800 . ?
C40A H402 0.9800 . ?
C40A H403 0.9800 . ?
C38B H384 0.9800 . ?
C38B H385 0.9800 . ?
C38B H386 0.9800 . ?
C39B H394 0.9800 . ?
C39B H395 0.9800 . ?
C39B H396 0.9800 . ?
C40B H404 0.9800 . ?
C40B H405 0.9800 . ?
C40B H406 0.9800 . ?
C41 C42 1.526(4) . ?
C41 C44 1.532(3) . ?
C41 C43 1.538(4) . ?
C42 H421 0.9800 . ?
C42 H422 0.9800 . ?
C42 H423 0.9800 . ?
C44 H441 0.9800 . ?
C44 H442 0.9800 . ?
C44 H443 0.9800 . ?
C45 O7 1.448(3) . ?
C45 C46 1.500(4) . ?
C45 H451 0.9900 . ?
C45 H452 0.9900 . ?
C46 N46 1.458(3) . ?
C46 H461 0.9900 . ?
C46 H462 0.9900 . ?
C47 N46 1.282(3) . ?
C47 C48 1.441(3) . ?
C47 H47 0.9500 . ?
C48 C53 1.410(3) . ?
C48 C49 1.417(3) . ?
C49 O49 1.318(3) . ?
C49 C50 1.420(3) . ?
C50 O50 1.354(3) . ?
C50 C51 1.369(4) . ?
C51 C52 1.405(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.360(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 O21 1.441(3) . ?
C54 C55 1.509(3) . ?
C54 H541 0.9900 . ?
C54 H542 0.9900 . ?
C55 N55 1.467(3) . ?
C55 H551 0.9900 . ?
C55 H552 0.9900 . ?
C56 N55 1.300(3) . ?
C56 C57 1.418(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.421(4) . ?
C57 C62 1.424(4) . ?
C58 O58 1.287(3) . ?
C58 C59 1.439(3) . ?
C59 O59 1.357(3) . ?
C59 C60 1.370(4) . ?
C60 C61 1.414(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.355(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C43 H431 0.9800 . ?
C43 H432 0.9800 . ?
C43 H433 0.9800 . ?
O14 H1T 0.80(3) . ?
O28 H28 0.71(3) . ?
O49 H49 0.98(2) . ?
O50 H50 0.90(4) . ?
O58 H58 0.99(2) . ?
O59 H5T 0.83(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
C1S O1S H1S 116.3(13) . . ?
O1S C1S C2S 125.7(5) . . ?
O1S C1S H11S 105.9 . . ?
C2S C1S H11S 105.9 . . ?
O1S C1S H12S 105.9 . . ?
C2S C1S H12S 105.9 . . ?
H11S C1S H12S 106.2 . . ?
C1S C2S H21S 109.5 . . ?
C1S C2S H22S 109.5 . . ?
H21S C2S H22S 109.5 . . ?
C1S C2S H23S 109.5 . . ?
H21S C2S H23S 109.5 . . ?
H22S C2S H23S 109.5 . . ?
C3 C2 C7 119.62(19) . . ?
C3 C2 S1 119.15(17) . . ?
C7 C2 S1 121.22(16) . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
O3S C3S C3S 109.0(4) . 2_757 ?
O3S C3S H3S 125.5 . . ?
C3S C3S H3S 125.5 2_757 . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C29 122.9(2) . . ?
C3 C4 C29 119.4(2) . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 S8 120.07(17) . . ?
C5 C6 S8 120.26(17) . . ?
O7 C7 C2 120.13(18) . . ?
O7 C7 C6 119.89(19) . . ?
C2 C7 C6 119.96(19) . . ?
C10 C9 C14 120.1(2) . . ?
C10 C9 S8 119.41(17) . . ?
C14 C9 S8 120.36(16) . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 117.3(2) . . ?
C10 C11 C33 122.5(2) . . ?
C12 C11 C33 120.1(2) . . ?
C13 C12 C11 122.3(2) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 S15 120.00(17) . . ?
C14 C13 S15 119.75(16) . . ?
O14 C14 C13 118.11(19) . . ?
O14 C14 C9 123.30(19) . . ?
C13 C14 C9 118.56(19) . . ?
C17 C16 C21 119.8(2) . . ?
C17 C16 S15 120.28(18) . . ?
C21 C16 S15 119.60(17) . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 117.9(2) . . ?
C17 C18 C37 120.9(2) . . ?
C19 C18 C37 121.1(2) . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 S22 119.74(17) . . ?
C19 C20 S22 120.52(19) . . ?
O21 C21 C20 121.1(2) . . ?
O21 C21 C16 119.8(2) . . ?
C20 C21 C16 119.1(2) . . ?
C24 C23 C28 119.5(2) . . ?
C24 C23 S22 120.46(18) . . ?
C28 C23 S22 119.87(17) . . ?
C25 C24 C23 122.2(2) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 117.2(2) . . ?
C26 C25 C41 120.6(2) . . ?
C24 C25 C41 121.9(2) . . ?
C25 C26 C27 121.7(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 S1 118.70(17) . . ?
C26 C27 S1 121.03(18) . . ?
O28 C28 C27 122.9(2) . . ?
O28 C28 C23 118.1(2) . . ?
C27 C28 C23 119.0(2) . . ?
C32 C29 C4 111.1(2) . . ?
C32 C29 C30 108.3(3) . . ?
C4 C29 C30 111.9(2) . . ?
C32 C29 C31 110.0(2) . . ?
C4 C29 C31 107.6(2) . . ?
C30 C29 C31 107.8(2) . . ?
C29 C30 H301 109.5 . . ?
C29 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C29 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
C29 C31 H311 109.5 . . ?
C29 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
C29 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
C29 C32 H321 109.5 . . ?
C29 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C29 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C35A C33 C11 112.5(3) . . ?
C34B C33 C11 117.3(5) . . ?
C35A C33 C36A 111.8(4) . . ?
C11 C33 C36A 107.2(2) . . ?
C35A C33 C34A 110.0(4) . . ?
C11 C33 C34A 107.4(3) . . ?
C36A C33 C34A 107.7(3) . . ?
C34B C33 C35B 107.7(9) . . ?
C11 C33 C35B 110.8(5) . . ?
C34B C33 C36B 109.8(9) . . ?
C11 C33 C36B 108.9(4) . . ?
C35B C33 C36B 101.1(8) . . ?
C33 C34A H341 109.5 . . ?
C33 C34A H342 109.5 . . ?
H341 C34A H342 109.5 . . ?
C33 C34A H343 109.5 . . ?
H341 C34A H343 109.5 . . ?
H342 C34A H343 109.5 . . ?
C33 C35A H351 109.5 . . ?
C33 C35A H352 109.5 . . ?
H351 C35A H352 109.5 . . ?
C33 C35A H353 109.5 . . ?
H351 C35A H353 109.5 . . ?
H352 C35A H353 109.5 . . ?
C33 C36A H361 109.5 . . ?
C33 C36A H362 109.5 . . ?
H361 C36A H362 109.5 . . ?
C33 C36A H363 109.5 . . ?
H361 C36A H363 109.5 . . ?
H362 C36A H363 109.5 . . ?
C33 C34B H344 109.5 . . ?
C33 C34B H345 109.5 . . ?
H344 C34B H345 109.5 . . ?
C33 C34B H346 109.5 . . ?
H344 C34B H346 109.5 . . ?
H345 C34B H346 109.5 . . ?
C33 C35B H354 109.5 . . ?
C33 C35B H355 109.5 . . ?
H354 C35B H355 109.5 . . ?
C33 C35B H356 109.5 . . ?
H354 C35B H356 109.5 . . ?
H355 C35B H356 109.5 . . ?
C33 C36B H364 109.5 . . ?
C33 C36B H365 109.5 . . ?
H364 C36B H365 109.5 . . ?
C33 C36B H366 109.5 . . ?
H364 C36B H366 109.5 . . ?
H365 C36B H366 109.5 . . ?
C39B C37 C38B 120.6(6) . . ?
C38A C37 C40A 113.7(4) . . ?
C39B C37 C18 111.0(4) . . ?
C38B C37 C18 113.5(4) . . ?
C38A C37 C18 111.3(3) . . ?
C40A C37 C18 114.8(3) . . ?
C38A C37 C39A 106.1(4) . . ?
C40A C37 C39A 104.1(3) . . ?
C18 C37 C39A 105.8(3) . . ?
C39B C37 C40B 105.5(6) . . ?
C38B C37 C40B 101.1(6) . . ?
C18 C37 C40B 102.7(3) . . ?
C37 C38A H381 109.5 . . ?
C37 C38A H382 109.5 . . ?
H381 C38A H382 109.5 . . ?
C37 C38A H383 109.5 . . ?
H381 C38A H383 109.5 . . ?
H382 C38A H383 109.5 . . ?
C37 C39A H391 109.5 . . ?
C37 C39A H392 109.5 . . ?
H391 C39A H392 109.5 . . ?
C37 C39A H393 109.5 . . ?
H391 C39A H393 109.5 . . ?
H392 C39A H393 109.5 . . ?
C37 C40A H401 109.5 . . ?
C37 C40A H402 109.5 . . ?
H401 C40A H402 109.5 . . ?
C37 C40A H403 109.5 . . ?
H401 C40A H403 109.5 . . ?
H402 C40A H403 109.5 . . ?
C37 C38B H384 109.5 . . ?
C37 C38B H385 109.5 . . ?
H384 C38B H385 109.5 . . ?
C37 C38B H386 109.5 . . ?
H384 C38B H386 109.5 . . ?
H385 C38B H386 109.5 . . ?
C37 C39B H394 109.5 . . ?
C37 C39B H395 109.5 . . ?
H394 C39B H395 109.5 . . ?
C37 C39B H396 109.5 . . ?
H394 C39B H396 109.5 . . ?
H395 C39B H396 109.5 . . ?
C37 C40B H404 109.5 . . ?
C37 C40B H405 109.5 . . ?
H404 C40B H405 109.5 . . ?
C37 C40B H406 109.5 . . ?
H404 C40B H406 109.5 . . ?
H405 C40B H406 109.5 . . ?
C42 C41 C44 109.7(2) . . ?
C42 C41 C25 111.7(2) . . ?
C44 C41 C25 107.7(2) . . ?
C42 C41 C43 108.1(2) . . ?
C44 C41 C43 108.6(2) . . ?
C25 C41 C43 111.0(2) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
O7 C45 C46 108.8(2) . . ?
O7 C45 H451 109.9 . . ?
C46 C45 H451 109.9 . . ?
O7 C45 H452 109.9 . . ?
C46 C45 H452 109.9 . . ?
H451 C45 H452 108.3 . . ?
N46 C46 C45 112.24(19) . . ?
N46 C46 H461 109.2 . . ?
C45 C46 H461 109.2 . . ?
N46 C46 H462 109.2 . . ?
C45 C46 H462 109.2 . . ?
H461 C46 H462 107.9 . . ?
N46 C47 C48 124.4(2) . . ?
N46 C47 H47 117.8 . . ?
C48 C47 H47 117.8 . . ?
C53 C48 C49 120.3(2) . . ?
C53 C48 C47 119.2(2) . . ?
C49 C48 C47 120.5(2) . . ?
O49 C49 C48 122.9(2) . . ?
O49 C49 C50 119.2(2) . . ?
C48 C49 C50 117.8(2) . . ?
O50 C50 C51 119.3(2) . . ?
O50 C50 C49 120.6(2) . . ?
C51 C50 C49 120.1(2) . . ?
C50 C51 C52 121.3(3) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C53 C52 C51 119.9(2) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C48 120.3(3) . . ?
C52 C53 H53 119.8 . . ?
C48 C53 H53 119.8 . . ?
O21 C54 C55 105.99(18) . . ?
O21 C54 H541 110.5 . . ?
C55 C54 H541 110.5 . . ?
O21 C54 H542 110.5 . . ?
C55 C54 H542 110.5 . . ?
H541 C54 H542 108.7 . . ?
N55 C55 C54 113.85(19) . . ?
N55 C55 H551 108.8 . . ?
C54 C55 H551 108.8 . . ?
N55 C55 H552 108.8 . . ?
C54 C55 H552 108.8 . . ?
H551 C55 H552 107.7 . . ?
N55 C56 C57 122.6(2) . . ?
N55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
C56 C57 C58 119.7(2) . . ?
C56 C57 C62 118.9(2) . . ?
C58 C57 C62 121.2(2) . . ?
O58 C58 C57 123.4(2) . . ?
O58 C58 C59 120.2(2) . . ?
C57 C58 C59 116.4(2) . . ?
O59 C59 C60 120.0(2) . . ?
O59 C59 C58 118.9(2) . . ?
C60 C59 C58 121.0(3) . . ?
C59 C60 C61 121.1(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 120.2(3) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C47 N46 C46 119.2(2) . . ?
C56 N55 C55 125.0(2) . . ?
C7 O7 C45 112.58(16) . . ?
C14 O14 H1T 115(2) . . ?
C21 O21 C54 115.13(17) . . ?
C28 O28 H28 110(3) . . ?
C49 O49 H49 117(6) . . ?
C50 O50 H50 113(2) . . ?
C58 O58 H58 100(8) . . ?
C59 O59 H5T 113(3) . . ?
C27 S1 C2 100.09(10) . . ?
C9 S8 C6 103.96(10) . . ?
C13 S15 C16 96.24(11) . . ?
C23 S22 C20 96.85(11) . . ?

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
C7 C2 C3 C4 -0.6(3) . . . . ?
S1 C2 C3 C4 178.67(18) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C3 C4 C29 -176.2(2) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C29 C4 C5 C6 176.1(2) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C4 C5 C6 S8 -172.57(18) . . . . ?
C3 C2 C7 O7 -176.64(19) . . . . ?
S1 C2 C7 O7 4.1(3) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
S1 C2 C7 C6 -177.67(16) . . . . ?
C5 C6 C7 O7 176.65(19) . . . . ?
S8 C6 C7 O7 -10.1(3) . . . . ?
C5 C6 C7 C2 -1.6(3) . . . . ?
S8 C6 C7 C2 171.61(16) . . . . ?
C14 C9 C10 C11 -0.4(4) . . . . ?
S8 C9 C10 C11 174.91(19) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C10 C11 C33 175.8(2) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C33 C11 C12 C13 -175.3(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C11 C12 C13 S15 172.68(19) . . . . ?
C12 C13 C14 O14 178.3(2) . . . . ?
S15 C13 C14 O14 4.9(3) . . . . ?
C12 C13 C14 C9 0.4(3) . . . . ?
S15 C13 C14 C9 -173.05(17) . . . . ?
C10 C9 C14 O14 -177.7(2) . . . . ?
S8 C9 C14 O14 7.0(3) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
S8 C9 C14 C13 -175.10(18) . . . . ?
C21 C16 C17 C18 3.5(3) . . . . ?
S15 C16 C17 C18 -170.28(18) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C16 C17 C18 C37 177.6(2) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C37 C18 C19 C20 -178.9(2) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C18 C19 C20 S22 176.62(18) . . . . ?
C19 C20 C21 O21 -175.0(2) . . . . ?
S22 C20 C21 O21 7.5(3) . . . . ?
C19 C20 C21 C16 3.5(3) . . . . ?
S22 C20 C21 C16 -174.08(17) . . . . ?
C17 C16 C21 O21 173.7(2) . . . . ?
S15 C16 C21 O21 -12.4(3) . . . . ?
C17 C16 C21 C20 -4.8(3) . . . . ?
S15 C16 C21 C20 169.10(17) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
S22 C23 C24 C25 -174.55(17) . . . . ?
C23 C24 C25 C26 -2.2(3) . . . . ?
C23 C24 C25 C41 172.2(2) . . . . ?
C24 C25 C26 C27 1.7(3) . . . . ?
C41 C25 C26 C27 -172.7(2) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C25 C26 C27 S1 -179.00(16) . . . . ?
C26 C27 C28 O28 176.06(19) . . . . ?
S1 C27 C28 O28 -4.6(3) . . . . ?
C26 C27 C28 C23 -1.9(3) . . . . ?
S1 C27 C28 C23 177.39(16) . . . . ?
C24 C23 C28 O28 -176.6(2) . . . . ?
S22 C23 C28 O28 -1.4(3) . . . . ?
C24 C23 C28 C27 1.5(3) . . . . ?
S22 C23 C28 C27 176.67(16) . . . . ?
C5 C4 C29 C32 138.4(3) . . . . ?
C3 C4 C29 C32 -45.9(3) . . . . ?
C5 C4 C29 C30 17.2(4) . . . . ?
C3 C4 C29 C30 -167.2(3) . . . . ?
C5 C4 C29 C31 -101.0(3) . . . . ?
C3 C4 C29 C31 74.6(3) . . . . ?
C10 C11 C33 C35A 10.9(5) . . . . ?
C12 C11 C33 C35A -173.6(4) . . . . ?
C10 C11 C33 C34B 172.6(10) . . . . ?
C12 C11 C33 C34B -11.9(11) . . . . ?
C10 C11 C33 C36A -112.4(3) . . . . ?
C12 C11 C33 C36A 63.1(3) . . . . ?
C10 C11 C33 C34A 132.1(3) . . . . ?
C12 C11 C33 C34A -52.3(4) . . . . ?
C10 C11 C33 C35B 48.4(8) . . . . ?
C12 C11 C33 C35B -136.1(7) . . . . ?
C10 C11 C33 C36B -62.0(6) . . . . ?
C12 C11 C33 C36B 113.6(6) . . . . ?
C17 C18 C37 C39B -126.8(6) . . . . ?
C19 C18 C37 C39B 51.6(6) . . . . ?
C17 C18 C37 C38B 12.7(6) . . . . ?
C19 C18 C37 C38B -168.9(6) . . . . ?
C17 C18 C37 C38A 54.7(5) . . . . ?
C19 C18 C37 C38A -126.8(4) . . . . ?
C17 C18 C37 C40A -174.2(3) . . . . ?
C19 C18 C37 C40A 4.2(4) . . . . ?
C17 C18 C37 C39A -60.1(3) . . . . ?
C19 C18 C37 C39A 118.4(3) . . . . ?
C17 C18 C37 C40B 120.9(4) . . . . ?
C19 C18 C37 C40B -60.6(5) . . . . ?
C26 C25 C41 C42 -47.8(3) . . . . ?
C24 C25 C41 C42 138.0(2) . . . . ?
C26 C25 C41 C44 72.7(3) . . . . ?
C24 C25 C41 C44 -101.5(3) . . . . ?
C26 C25 C41 C43 -168.5(2) . . . . ?
C24 C25 C41 C43 17.3(3) . . . . ?
O7 C45 C46 N46 60.8(3) . . . . ?
N46 C47 C48 C53 175.5(2) . . . . ?
N46 C47 C48 C49 -5.6(4) . . . . ?
C53 C48 C49 O49 -176.9(2) . . . . ?
C47 C48 C49 O49 4.2(4) . . . . ?
C53 C48 C49 C50 3.6(4) . . . . ?
C47 C48 C49 C50 -175.3(2) . . . . ?
O49 C49 C50 O50 -4.0(4) . . . . ?
C48 C49 C50 O50 175.5(2) . . . . ?
O49 C49 C50 C51 176.2(2) . . . . ?
C48 C49 C50 C51 -4.3(4) . . . . ?
O50 C50 C51 C52 -177.9(2) . . . . ?
C49 C50 C51 C52 1.8(4) . . . . ?
C50 C51 C52 C53 1.4(4) . . . . ?
C51 C52 C53 C48 -2.1(4) . . . . ?
C49 C48 C53 C52 -0.5(4) . . . . ?
C47 C48 C53 C52 178.5(2) . . . . ?
O21 C54 C55 N55 57.4(3) . . . . ?
N55 C56 C57 C58 2.9(4) . . . . ?
N55 C56 C57 C62 178.6(2) . . . . ?
C56 C57 C58 O58 -3.9(4) . . . . ?
C62 C57 C58 O58 -179.5(2) . . . . ?
C56 C57 C58 C59 173.5(2) . . . . ?
C62 C57 C58 C59 -2.2(3) . . . . ?
O58 C58 C59 O59 1.4(3) . . . . ?
C57 C58 C59 O59 -176.0(2) . . . . ?
O58 C58 C59 C60 -179.3(2) . . . . ?
C57 C58 C59 C60 3.3(4) . . . . ?
O59 C59 C60 C61 177.3(2) . . . . ?
C58 C59 C60 C61 -2.0(4) . . . . ?
C59 C60 C61 C62 -0.6(4) . . . . ?
C60 C61 C62 C57 1.7(4) . . . . ?
C56 C57 C62 C61 -175.9(2) . . . . ?
C58 C57 C62 C61 -0.3(4) . . . . ?
C48 C47 N46 C46 -179.5(2) . . . . ?
C45 C46 N46 C47 -143.1(2) . . . . ?
C57 C56 N55 C55 -177.5(2) . . . . ?
C54 C55 N55 C56 30.6(3) . . . . ?
C2 C7 O7 C45 -92.5(2) . . . . ?
C6 C7 O7 C45 89.3(2) . . . . ?
C46 C45 O7 C7 -178.21(17) . . . . ?
C20 C21 O21 C54 -86.2(3) . . . . ?
C16 C21 O21 C54 95.3(2) . . . . ?
C55 C54 O21 C21 167.9(2) . . . . ?
C28 C27 S1 C2 81.89(18) . . . . ?
C26 C27 S1 C2 -98.79(18) . . . . ?
C3 C2 S1 C27 76.99(19) . . . . ?
C7 C2 S1 C27 -103.72(19) . . . . ?
C10 C9 S8 C6 106.88(19) . . . . ?
C14 C9 S8 C6 -77.8(2) . . . . ?
C7 C6 S8 C9 104.36(19) . . . . ?
C5 C6 S8 C9 -82.5(2) . . . . ?
C12 C13 S15 C16 -106.2(2) . . . . ?
C14 C13 S15 C16 67.2(2) . . . . ?
C17 C16 S15 C13 41.7(2) . . . . ?
C21 C16 S15 C13 -132.17(19) . . . . ?
C24 C23 S22 C20 103.86(19) . . . . ?
C28 C23 S22 C20 -71.27(19) . . . . ?
C21 C20 S22 C23 135.82(19) . . . . ?
C19 C20 S22 C23 -41.7(2) . . . . ?

_refine_diff_density_max         1.434
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
