# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_wangyj_1228_2
_database_code_depnum_ccdc_archive 'CCDC 1445507'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;
_audit_creation_date             2015-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H39 O4 S'
_chemical_formula_sum            'C30 H40 O4 S'
_chemical_formula_weight         496.68
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.5064(8)
_cell_length_b                   5.8689(4)
_cell_length_c                   17.8643(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.617(7)
_cell_angle_gamma                90
_cell_volume                     1381.88(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    661
_cell_measurement_temperature    273.77(10)
_cell_measurement_theta_max      48.9000
_cell_measurement_theta_min      4.6230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4853
_diffrn_reflns_point_group_measured_fraction_full 0.712
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.703
_diffrn_reflns_theta_min         3.736
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      273.77(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00   20.50   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   61.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00  115.50   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   42.00  115.50   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega   70.00  127.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega   87.00  168.00   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega  105.00  141.00   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 24

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  150.00   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega  117.00  168.00   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   93.00   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega   25.00   91.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
 12 omega   11.00   65.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega    5.00   33.50   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 19

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   62.00   1.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0071499000
_diffrn_orient_matrix_UB_12      0.2426764000
_diffrn_orient_matrix_UB_13      0.0335949000
_diffrn_orient_matrix_UB_21      0.0361494000
_diffrn_orient_matrix_UB_22      -0.0985249000
_diffrn_orient_matrix_UB_23      0.0813282000
_diffrn_orient_matrix_UB_31      0.1109629000
_diffrn_orient_matrix_UB_32      0.0164318000
_diffrn_orient_matrix_UB_33      -0.0082489000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.286
_reflns_Friedel_fraction_full    0.360
_reflns_Friedel_fraction_max     0.347
_reflns_number_gt                2067
_reflns_number_total             3623
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 314 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H4-O4
 0.86 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,
 H12B), C15(H15A,H15B), C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C24(H24), C25(H25), C27(H27), C28(H28)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
4.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70945(17) 0.8099(6) 0.48592(14) 0.1240(11) Uani 1 1 d . . . . .
O1 O 0.6387(3) 0.5225(9) 0.2976(2) 0.0793(13) Uani 1 1 d . . . . .
O2 O 0.5730(5) 0.8798(12) 0.2853(4) 0.112(2) Uani 1 1 d . . . . .
O3 O 0.9416(4) 0.5731(12) -0.2134(3) 0.113(2) Uani 1 1 d . . . . .
C1 C 0.8125(4) 0.4348(13) 0.1626(3) 0.0667(17) Uani 1 1 d . . . . .
H1A H 0.8732 0.3423 0.1679 0.080 Uiso 1 1 calc R . . . .
H1B H 0.8322 0.5923 0.1581 0.080 Uiso 1 1 calc R . . . .
C2 C 0.7723(4) 0.4105(12) 0.2355(3) 0.0699(18) Uani 1 1 d . . . . .
H2A H 0.7582 0.2515 0.2439 0.084 Uiso 1 1 calc R . . . .
H2B H 0.8227 0.4639 0.2793 0.084 Uiso 1 1 calc R . . . .
C3 C 0.6770(4) 0.5482(13) 0.2275(3) 0.0646(16) Uani 1 1 d . . . . .
H3 H 0.6914 0.7091 0.2197 0.078 Uiso 1 1 calc R . . . .
C4 C 0.5975(4) 0.4629(12) 0.1609(3) 0.0646(17) Uani 1 1 d . . . . .
H4A H 0.5367 0.5550 0.1560 0.078 Uiso 1 1 calc R . . . .
H4B H 0.5801 0.3071 0.1708 0.078 Uiso 1 1 calc R . . . .
C5 C 0.6338(4) 0.4720(10) 0.0869(3) 0.0534(14) Uani 1 1 d . . . . .
C6 C 0.5771(4) 0.5615(12) 0.0246(3) 0.0616(16) Uani 1 1 d . . . . .
H6 H 0.5147 0.6208 0.0289 0.074 Uiso 1 1 calc R . . . .
C7 C 0.6029(4) 0.5776(12) -0.0525(3) 0.0634(16) Uani 1 1 d . . . . .
H7A H 0.6149 0.7359 -0.0634 0.076 Uiso 1 1 calc R . . . .
H7B H 0.5456 0.5246 -0.0913 0.076 Uiso 1 1 calc R . . . .
C8 C 0.6969(4) 0.4373(10) -0.0577(3) 0.0541(14) Uani 1 1 d . . . . .
H8 H 0.6768 0.2775 -0.0670 0.065 Uiso 1 1 calc R . . . .
C9 C 0.7762(4) 0.4530(11) 0.0177(3) 0.0508(13) Uani 1 1 d . . . . .
H9 H 0.7893 0.6160 0.0266 0.061 Uiso 1 1 calc R . . . .
C10 C 0.7381(4) 0.3662(10) 0.0878(3) 0.0538(14) Uani 1 1 d . . . . .
C11 C 0.8784(4) 0.3483(14) 0.0115(4) 0.0716(18) Uani 1 1 d . . . . .
H11A H 0.9282 0.3822 0.0582 0.086 Uiso 1 1 calc R . . . .
H11B H 0.8711 0.1840 0.0078 0.086 Uiso 1 1 calc R . . . .
C12 C 0.9180(4) 0.4341(14) -0.0569(4) 0.0740(19) Uani 1 1 d . . . . .
H12A H 0.9355 0.5942 -0.0499 0.089 Uiso 1 1 calc R . . . .
H12B H 0.9790 0.3510 -0.0602 0.089 Uiso 1 1 calc R . . . .
C13 C 0.8395(5) 0.4035(11) -0.1303(4) 0.0634(16) Uani 1 1 d . . . . .
C14 C 0.8590(6) 0.5212(14) -0.2023(4) 0.082(2) Uani 1 1 d . . . . .
C15 C 0.7582(5) 0.5775(15) -0.2535(4) 0.092(2) Uani 1 1 d . . . . .
H15A H 0.7456 0.4821 -0.2989 0.111 Uiso 1 1 calc R . . . .
H15B H 0.7561 0.7359 -0.2693 0.111 Uiso 1 1 calc R . . . .
C16 C 0.6782(5) 0.5312(16) -0.2050(4) 0.083(2) Uani 1 1 d . . . . .
H16A H 0.6286 0.6531 -0.2108 0.100 Uiso 1 1 calc R . . . .
H16B H 0.6434 0.3880 -0.2194 0.100 Uiso 1 1 calc R . . . .
C17 C 0.7415(4) 0.5216(12) -0.1234(3) 0.0627(16) Uani 1 1 d . . . . .
H17 H 0.7610 0.6800 -0.1104 0.075 Uiso 1 1 calc R . . . .
C18 C 0.8261(6) 0.1468(12) -0.1520(5) 0.086(2) Uani 1 1 d . . . . .
H18A H 0.8051 0.0652 -0.1115 0.129 Uiso 1 1 calc GR . . . .
H18B H 0.8893 0.0861 -0.1592 0.129 Uiso 1 1 calc GR . . . .
H18C H 0.7754 0.1307 -0.1986 0.129 Uiso 1 1 calc GR . . . .
C19 C 0.7266(5) 0.1041(11) 0.0872(4) 0.0731(18) Uani 1 1 d . . . . .
H19A H 0.6924 0.0590 0.1266 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.7924 0.0346 0.0964 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.6877 0.0560 0.0381 0.110 Uiso 1 1 calc GR . . . .
C20 C 0.5842(6) 0.7033(18) 0.3160(5) 0.085(2) Uani 1 1 d . . . . .
C21 C 0.5410(6) 0.637(2) 0.3855(5) 0.109(3) Uani 1 1 d . . . . .
C22 C 0.6261(6) 0.569(3) 0.4542(4) 0.125(4) Uani 1 1 d . . . . .
H22 H 0.610(6) 0.52(2) 0.492(5) 0.149 Uiso 1 1 d R . . . .
C23 C 0.8128(5) 0.7427(16) 0.4431(4) 0.081(2) Uani 1 1 d . . . . .
C24 C 0.8697(5) 0.5449(16) 0.4622(4) 0.083(2) Uani 1 1 d . . . . .
H24 H 0.8513 0.4400 0.4957 0.100 Uiso 1 1 calc R . . . .
C25 C 0.9525(5) 0.5048(14) 0.4317(4) 0.081(2) Uani 1 1 d . . . . .
H25 H 0.9895 0.3715 0.4449 0.097 Uiso 1 1 calc R . . . .
C26 C 0.9831(5) 0.6551(15) 0.3821(4) 0.081(2) Uani 1 1 d . . . . .
C27 C 0.9262(6) 0.8486(15) 0.3642(4) 0.084(2) Uani 1 1 d . . . . .
H27 H 0.9448 0.9528 0.3305 0.101 Uiso 1 1 calc R . . . .
C28 C 0.8419(5) 0.8957(13) 0.3941(4) 0.085(2) Uani 1 1 d . . . . .
H28 H 0.8055 1.0297 0.3810 0.101 Uiso 1 1 calc R . . . .
C29 C 1.0735(6) 0.605(2) 0.3482(5) 0.120(3) Uani 1 1 d . . . . .
H29A H 1.1259 0.5362 0.3864 0.179 Uiso 1 1 calc GR . . . .
H29B H 1.0983 0.7451 0.3311 0.179 Uiso 1 1 calc GR . . . .
H29C H 1.0539 0.5035 0.3055 0.179 Uiso 1 1 calc GR . . . .
O4 O 0.4813(6) 0.8328(17) 0.4014(4) 0.153(3) Uani 1 1 d D . . A 1
H4 H 0.4835 0.9341 0.3702 0.230 Uiso 1 1 calc DGR . . A 1
C30 C 0.4749(8) 0.417(2) 0.3650(6) 0.181(6) Uani 1 1 d . U . B 2
H30A H 0.4250 0.4417 0.3185 0.271 Uiso 1 1 calc GR . . B 2
H30B H 0.4414 0.3828 0.4059 0.271 Uiso 1 1 calc GR . . B 2
H30C H 0.5177 0.2917 0.3582 0.271 Uiso 1 1 calc GR . . B 2


_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
S1 C22 1.818(12) . ?
S1 C23 1.777(7) . ?
O1 C3 1.465(6) . ?
O1 C20 1.371(9) . ?
O2 C20 1.166(10) . ?
O3 C14 1.213(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.524(8) . ?
C1 C10 1.540(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.500(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.502(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.508(7) . ?
C5 C6 1.315(8) . ?
C5 C10 1.537(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.496(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.532(7) . ?
C8 H8 0.9800 . ?
C8 C9 1.529(7) . ?
C8 C17 1.516(7) . ?
C9 H9 0.9800 . ?
C9 C10 1.541(8) . ?
C9 C11 1.536(7) . ?
C10 C19 1.546(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.524(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.506(8) . ?
C13 C14 1.533(9) . ?
C13 C17 1.523(8) . ?
C13 C18 1.556(9) . ?
C14 C15 1.502(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.550(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.520(8) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.533(10) . ?
C21 C22 1.540(12) . ?
C21 O4 1.465(11) . ?
C21 C30 1.568(14) . ?
C22 H22 0.82(9) . ?
C23 C24 1.393(11) . ?
C23 C28 1.370(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(10) . ?
C26 C27 1.369(10) . ?
C26 C29 1.505(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(9) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O4 H4 0.8200 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
C23 S1 C22 100.7(4) . . ?
C20 O1 C3 115.6(6) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C2 C1 C10 115.5(5) . . ?
C10 C1 H1A 108.4 . . ?
C10 C1 H1B 108.4 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 C1 109.0(5) . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
O1 C3 C2 108.5(5) . . ?
O1 C3 H3 109.8 . . ?
O1 C3 C4 108.5(5) . . ?
C2 C3 H3 109.8 . . ?
C2 C3 C4 110.3(5) . . ?
C4 C3 H3 109.8 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C3 C4 C5 111.6(4) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 C10 116.7(5) . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 C10 122.2(5) . . ?
C5 C6 H6 116.8 . . ?
C5 C6 C7 126.5(5) . . ?
C7 C6 H6 116.8 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 C8 112.6(5) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8 108.8 . . ?
C9 C8 C7 110.2(5) . . ?
C9 C8 H8 108.8 . . ?
C17 C8 C7 110.2(5) . . ?
C17 C8 H8 108.8 . . ?
C17 C8 C9 110.0(4) . . ?
C8 C9 H9 105.6 . . ?
C8 C9 C10 113.6(4) . . ?
C8 C9 C11 112.4(5) . . ?
C10 C9 H9 105.6 . . ?
C11 C9 H9 105.6 . . ?
C11 C9 C10 113.0(5) . . ?
C1 C10 C9 110.4(5) . . ?
C1 C10 C19 108.2(5) . . ?
C5 C10 C1 109.0(5) . . ?
C5 C10 C9 109.1(5) . . ?
C5 C10 C19 108.1(5) . . ?
C9 C10 C19 112.0(5) . . ?
C9 C11 H11A 108.8 . . ?
C9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C9 113.8(5) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.8(5) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 C14 117.3(6) . . ?
C12 C13 C17 109.5(5) . . ?
C12 C13 C18 110.7(6) . . ?
C14 C13 C18 105.1(6) . . ?
C17 C13 C14 100.1(6) . . ?
C17 C13 C18 113.9(6) . . ?
O3 C14 C13 125.6(8) . . ?
O3 C14 C15 126.1(7) . . ?
C15 C14 C13 108.1(6) . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C14 C15 C16 105.7(6) . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 C15 103.2(5) . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C8 C17 C13 114.5(5) . . ?
C8 C17 C16 121.3(5) . . ?
C8 C17 H17 104.9 . . ?
C13 C17 H17 104.9 . . ?
C16 C17 C13 104.8(5) . . ?
C16 C17 H17 104.9 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C21 108.5(8) . . ?
O2 C20 O1 126.6(7) . . ?
O2 C20 C21 124.9(8) . . ?
C20 C21 C22 111.2(6) . . ?
C20 C21 C30 108.5(8) . . ?
C22 C21 C30 105.1(10) . . ?
O4 C21 C20 106.4(8) . . ?
O4 C21 C22 113.3(9) . . ?
S1 C22 H22 107(8) . . ?
C21 C22 S1 110.5(9) . . ?
C21 C22 H22 119(6) . . ?
C24 C23 S1 121.5(7) . . ?
C28 C23 S1 119.5(7) . . ?
C28 C23 C24 118.9(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(7) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.2(8) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C29 121.2(8) . . ?
C27 C26 C25 116.7(7) . . ?
C27 C26 C29 122.0(8) . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C28 122.8(7) . . ?
C28 C27 H27 118.6 . . ?
C23 C28 C27 119.3(8) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 O4 H4 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
S1 C23 C24 C25 -176.1(6) . . . . ?
S1 C23 C28 C27 176.3(5) . . . . ?
O1 C3 C4 C5 -176.9(5) . . . . ?
O1 C20 C21 C22 57.8(11) . . . . ?
O1 C20 C21 O4 -178.4(7) . . . . ?
O1 C20 C21 C30 -57.2(9) . . . . ?
O2 C20 C21 C22 -121.2(12) . . . . ?
O2 C20 C21 O4 2.6(13) . . . . ?
O2 C20 C21 C30 123.7(11) . . . . ?
O3 C14 C15 C16 -165.6(8) . . . . ?
C1 C2 C3 O1 179.7(5) . . . . ?
C1 C2 C3 C4 60.9(7) . . . . ?
C2 C1 C10 C5 46.1(7) . . . . ?
C2 C1 C10 C9 165.9(6) . . . . ?
C2 C1 C10 C19 -71.2(7) . . . . ?
C2 C3 C4 C5 -58.1(7) . . . . ?
C3 O1 C20 O2 -6.9(12) . . . . ?
C3 O1 C20 C21 174.1(6) . . . . ?
C3 C4 C5 C6 -131.7(6) . . . . ?
C3 C4 C5 C10 49.9(8) . . . . ?
C4 C5 C6 C7 -178.8(6) . . . . ?
C4 C5 C10 C1 -42.4(7) . . . . ?
C4 C5 C10 C9 -163.1(5) . . . . ?
C4 C5 C10 C19 75.0(7) . . . . ?
C5 C6 C7 C8 10.7(10) . . . . ?
C6 C5 C10 C1 139.2(6) . . . . ?
C6 C5 C10 C9 18.6(8) . . . . ?
C6 C5 C10 C19 -103.4(7) . . . . ?
C6 C7 C8 C9 -38.4(7) . . . . ?
C6 C7 C8 C17 -159.9(5) . . . . ?
C7 C8 C9 C10 59.4(6) . . . . ?
C7 C8 C9 C11 -170.7(5) . . . . ?
C7 C8 C17 C13 176.2(5) . . . . ?
C7 C8 C17 C16 -56.6(8) . . . . ?
C8 C9 C10 C1 -167.7(5) . . . . ?
C8 C9 C10 C5 -47.9(6) . . . . ?
C8 C9 C10 C19 71.7(6) . . . . ?
C8 C9 C11 C12 50.5(8) . . . . ?
C9 C8 C17 C13 54.5(7) . . . . ?
C9 C8 C17 C16 -178.3(6) . . . . ?
C9 C11 C12 C13 -53.7(8) . . . . ?
C10 C1 C2 C3 -56.9(8) . . . . ?
C10 C5 C6 C7 -0.5(10) . . . . ?
C10 C9 C11 C12 -179.3(5) . . . . ?
C11 C9 C10 C1 62.7(6) . . . . ?
C11 C9 C10 C5 -177.5(5) . . . . ?
C11 C9 C10 C19 -57.9(7) . . . . ?
C11 C12 C13 C14 168.7(6) . . . . ?
C11 C12 C13 C17 55.6(7) . . . . ?
C11 C12 C13 C18 -70.7(7) . . . . ?
C12 C13 C14 O3 25.2(11) . . . . ?
C12 C13 C14 C15 -150.3(7) . . . . ?
C12 C13 C17 C8 -58.3(7) . . . . ?
C12 C13 C17 C16 166.4(6) . . . . ?
C13 C14 C15 C16 9.9(9) . . . . ?
C14 C13 C17 C8 177.8(5) . . . . ?
C14 C13 C17 C16 42.5(7) . . . . ?
C14 C15 C16 C17 16.6(9) . . . . ?
C15 C16 C17 C8 -168.8(6) . . . . ?
C15 C16 C17 C13 -37.3(8) . . . . ?
C17 C8 C9 C10 -178.9(5) . . . . ?
C17 C8 C9 C11 -49.0(7) . . . . ?
C17 C13 C14 O3 143.5(8) . . . . ?
C17 C13 C14 C15 -32.0(7) . . . . ?
C18 C13 C14 O3 -98.2(9) . . . . ?
C18 C13 C14 C15 86.3(7) . . . . ?
C18 C13 C17 C8 66.2(7) . . . . ?
C18 C13 C17 C16 -69.1(7) . . . . ?
C20 O1 C3 C2 151.4(6) . . . . ?
C20 O1 C3 C4 -88.8(7) . . . . ?
C20 C21 C22 S1 63.5(10) . . . . ?
C22 S1 C23 C24 -61.7(7) . . . . ?
C22 S1 C23 C28 122.8(7) . . . . ?
C23 S1 C22 C21 -100.6(6) . . . . ?
C23 C24 C25 C26 0.3(11) . . . . ?
C24 C23 C28 C27 0.7(11) . . . . ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C24 C25 C26 C29 -179.0(7) . . . . ?
C25 C26 C27 C28 0.4(11) . . . . ?
C26 C27 C28 C23 -0.7(11) . . . . ?
C28 C23 C24 C25 -0.5(11) . . . . ?
C29 C26 C27 C28 179.2(7) . . . . ?
O4 C21 C22 S1 -56.3(8) . . . . ?
C30 C21 C22 S1 -179.4(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-12-28
_olex2_submission_special_instructions 'No special instructions were received'
