# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_22_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2009636'
loop_
_audit_author_name
_audit_author_address
'Junwei Wang'
;Nanjing University of Chinese Medicine
China
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        4d
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H39 N O5 S'
_chemical_formula_weight         609.75

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      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                   17.140(3)
_cell_length_b                   18.380(3)
_cell_length_c                   12.352(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.530(3)
_cell_angle_gamma                90
_cell_volume                     3783.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5941
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.43

_exptl_crystal_description       block
_exptl_crystal_colour            'colorless and transparent'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27939
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6630
_reflns_number_gt                4897
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0821P)²+1.0612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6630
_refine_ls_number_parameters     406
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.053
_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
S1 S 0.73358(3) 0.62001(3) 0.29402(5) 0.04689(19) Uani 1 1 d . . . . .
O2 O 0.66722(9) 0.42302(9) 0.25371(13) 0.0498(4) Uani 1 1 d . . . . .
O4 O 0.68766(10) 0.58840(10) 0.19455(13) 0.0559(4) Uani 1 1 d . . . . .
O1 O 0.60969(10) 0.20232(8) 0.62029(15) 0.0551(5) Uani 1 1 d . . . . .
H1 H 0.649506 0.180030 0.653719 0.083 Uiso 1 1 calc DR U . . .
N1 N 0.69833(10) 0.58427(9) 0.39664(14) 0.0374(4) Uani 1 1 d . . . . .
O3 O 0.31247(10) 0.54789(11) 0.10172(13) 0.0617(5) Uani 1 1 d . . . . .
O5 O 0.73508(11) 0.69646(9) 0.31002(17) 0.0655(5) Uani 1 1 d . . . . .
C22 C 0.67380(11) 0.50997(11) 0.39438(17) 0.0344(5) Uani 1 1 d . . . . .
C23 C 0.63136(12) 0.47189(11) 0.28917(16) 0.0351(5) Uani 1 1 d . . . . .
C15 C 0.68771(11) 0.48316(11) 0.49936(17) 0.0335(5) Uani 1 1 d . . . . .
C9 C 0.66699(12) 0.40993(11) 0.53314(16) 0.0343(5) Uani 1 1 d . . . . .
C10 C 0.59407(12) 0.37721(11) 0.48525(17) 0.0353(5) Uani 1 1 d . . . . .
H10 H 0.556963 0.402941 0.432010 0.042 Uiso 1 1 calc R U . . .
C8 C 0.72060(12) 0.37193(12) 0.61414(17) 0.0382(5) Uani 1 1 d . . . . .
H8 H 0.769411 0.393629 0.646982 0.046 Uiso 1 1 calc R U . . .
C16 C 0.72387(11) 0.54117(12) 0.57415(17) 0.0366(5) Uani 1 1 d . . . . .
C27 C 0.38952(13) 0.52633(13) 0.14234(18) 0.0443(5) Uani 1 1 d . . . . .
C24 C 0.54815(12) 0.49149(11) 0.23948(16) 0.0360(5) Uani 1 1 d . . . . .
C5 C 0.57435(12) 0.30792(11) 0.51347(17) 0.0360(5) Uani 1 1 d . . . . .
C7 C 0.70492(12) 0.30273(12) 0.64881(17) 0.0394(5) Uani 1 1 d . . . . .
C29 C 0.50676(13) 0.54193(12) 0.28873(18) 0.0409(5) Uani 1 1 d . . . . .
H29 H 0.532631 0.564380 0.354874 0.049 Uiso 1 1 calc R U . . .
C6 C 0.63152(12) 0.27108(11) 0.59590(18) 0.0379(5) Uani 1 1 d . . . . .
C21 C 0.73218(12) 0.60178(12) 0.50970(19) 0.0401(5) Uani 1 1 d . . . . .
C25 C 0.50744(13) 0.45845(13) 0.14069(17) 0.0433(5) Uani 1 1 d . . . . .
H25 H 0.534003 0.424197 0.107053 0.052 Uiso 1 1 calc R U . . .
C28 C 0.42857(13) 0.55900(13) 0.24127(19) 0.0461(6) Uani 1 1 d . . . . .
H28 H 0.401580 0.592583 0.275458 0.055 Uiso 1 1 calc R U . . .
C26 C 0.42912(13) 0.47534(14) 0.09200(19) 0.0482(6) Uani 1 1 d . . . . .
H26 H 0.402901 0.452859 0.026055 0.058 Uiso 1 1 calc R U . . .
C31 C 0.83267(14) 0.58801(14) 0.3188(2) 0.0511(6) Uani 1 1 d . . . . .
C4 C 0.49330(12) 0.27313(12) 0.45612(19) 0.0426(5) Uani 1 1 d . . . . .
C20 C 0.76567(15) 0.66643(13) 0.5559(2) 0.0547(6) Uani 1 1 d . . . . .
H20 H 0.771927 0.706098 0.511977 0.066 Uiso 1 1 calc R U . . .
C17 C 0.74644(13) 0.54650(14) 0.69023(19) 0.0485(6) Uani 1 1 d . . . . .
H17 H 0.739789 0.507400 0.735010 0.058 Uiso 1 1 calc R U . . .
C14 C 0.76654(14) 0.26348(14) 0.7418(2) 0.0549(6) Uani 1 1 d . . . . .
C36 C 0.84668(15) 0.51595(15) 0.2971(2) 0.0587(7) Uani 1 1 d . . . . .
H36 H 0.804038 0.484600 0.269713 0.070 Uiso 1 1 calc R U . . .
C18 C 0.77870(16) 0.61095(16) 0.7365(2) 0.0623(7) Uani 1 1 d . . . . .
H18 H 0.793615 0.615463 0.813533 0.075 Uiso 1 1 calc R U . . .
C19 C 0.78938(16) 0.66902(16) 0.6709(3) 0.0655(8) Uani 1 1 d . . . . .
H19 H 0.813235 0.711207 0.704950 0.079 Uiso 1 1 calc R U . . .
C1 C 0.44438(14) 0.25389(15) 0.5416(2) 0.0585(7) Uani 1 1 d . . . . .
H1A H 0.474309 0.220467 0.595283 0.088 Uiso 1 1 calc R U . . .
H1B H 0.394607 0.231816 0.504138 0.088 Uiso 1 1 calc R U . . .
H1C H 0.433639 0.297341 0.578675 0.088 Uiso 1 1 calc R U . . .
C3 C 0.44224(14) 0.32524(16) 0.3715(2) 0.0617(7) Uani 1 1 d . . . . .
H3A H 0.429848 0.367795 0.409285 0.093 Uiso 1 1 calc R U . . .
H3B H 0.393356 0.301419 0.334762 0.093 Uiso 1 1 calc R U . . .
H3C H 0.471537 0.339138 0.317339 0.093 Uiso 1 1 calc R U . . .
C32 C 0.89600(16) 0.63411(17) 0.3606(3) 0.0701(8) Uani 1 1 d . . . . .
H32 H 0.886716 0.682509 0.375602 0.084 Uiso 1 1 calc R U . . .
C34 C 0.98917(16) 0.5359(2) 0.3580(3) 0.0727(9) Uani 1 1 d . . . . .
C2 C 0.50821(16) 0.20485(15) 0.3922(2) 0.0608(7) Uani 1 1 d . . . . .
H2A H 0.533451 0.218490 0.333497 0.091 Uiso 1 1 calc R U . . .
H2B H 0.457979 0.181355 0.360828 0.091 Uiso 1 1 calc R U . . .
H2C H 0.542529 0.172013 0.442154 0.091 Uiso 1 1 calc R U . . .
C35 C 0.92466(17) 0.49121(18) 0.3166(3) 0.0729(8) Uani 1 1 d . . . . .
H35 H 0.933953 0.442874 0.301184 0.087 Uiso 1 1 calc R U . . .
C11 C 0.73014(19) 0.24593(17) 0.8410(2) 0.0723(8) Uani 1 1 d . . . . .
H11A H 0.713965 0.290251 0.870591 0.108 Uiso 1 1 calc R U . . .
H11B H 0.769384 0.221600 0.897627 0.108 Uiso 1 1 calc R U . . .
H11C H 0.684270 0.214942 0.816856 0.108 Uiso 1 1 calc DR U . . .
C12 C 0.79818(16) 0.19488(17) 0.6950(3) 0.0768(9) Uani 1 1 d . . . . .
H12A H 0.766614 0.153621 0.706110 0.115 Uiso 1 1 calc DR U . . .
H12B H 0.853180 0.186993 0.732762 0.115 Uiso 1 1 calc R U . . .
H12C H 0.794508 0.201201 0.616787 0.115 Uiso 1 1 calc R U . . .
C33 C 0.97304(17) 0.6077(2) 0.3798(3) 0.0814(10) Uani 1 1 d . . . . .
H33 H 1.015639 0.638851 0.408278 0.098 Uiso 1 1 calc R U . . .
C30 C 0.27021(17) 0.5189(2) -0.0020(2) 0.0847(10) Uani 1 1 d . . . . .
H30A H 0.298555 0.530393 -0.058258 0.127 Uiso 1 1 calc R U . . .
H30B H 0.217416 0.539763 -0.021906 0.127 Uiso 1 1 calc R U . . .
H30C H 0.266063 0.467084 0.004071 0.127 Uiso 1 1 calc R U . . .
C13 C 0.83948(18) 0.31299(19) 0.7881(3) 0.0961(12) Uani 1 1 d . . . . .
H13A H 0.866464 0.323650 0.730087 0.144 Uiso 1 1 calc R U . . .
H13B H 0.875793 0.288611 0.848140 0.144 Uiso 1 1 calc R U . . .
H13C H 0.821547 0.357507 0.814990 0.144 Uiso 1 1 calc R U . . .
C37 C 1.07413(18) 0.5082(2) 0.3784(3) 0.0991(12) Uani 1 1 d . . . . .
H37A H 1.094360 0.516089 0.313136 0.149 Uiso 1 1 calc R U . . .
H37B H 1.075064 0.457077 0.394729 0.149 Uiso 1 1 calc R U . . .
H37C H 1.107090 0.533720 0.440249 0.149 Uiso 1 1 calc R 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
S1 O5 1.4185(19) . ?
S1 O4 1.4192(18) . ?
S1 N1 1.6618(18) . ?
S1 C31 1.755(2) . ?
O2 C23 1.226(2) . ?
O1 C6 1.371(3) . ?
O1 H1 0.8200 . ?
N1 C21 1.418(3) . ?
N1 C22 1.427(3) . ?
O3 C27 1.357(3) . ?
O3 C30 1.419(3) . ?
C22 C15 1.355(3) . ?
C22 C23 1.505(3) . ?
C23 C24 1.460(3) . ?
C15 C16 1.451(3) . ?
C15 C9 1.477(3) . ?
C9 C8 1.379(3) . ?
C9 C10 1.389(3) . ?
C10 C5 1.383(3) . ?
C10 H10 0.9300 . ?
C8 C7 1.388(3) . ?
C8 H8 0.9300 . ?
C16 C21 1.396(3) . ?
C16 C17 1.398(3) . ?
C27 C28 1.385(3) . ?
C27 C26 1.387(3) . ?
C24 C25 1.395(3) . ?
C24 C29 1.391(3) . ?
C5 C6 1.410(3) . ?
C5 C4 1.543(3) . ?
C7 C6 1.401(3) . ?
C7 C14 1.545(3) . ?
C29 C28 1.368(3) . ?
C29 H29 0.9300 . ?
C21 C20 1.384(3) . ?
C25 C26 1.372(3) . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.379(4) . ?
C31 C36 1.384(4) . ?
C4 C3 1.532(3) . ?
C4 C2 1.536(3) . ?
C4 C1 1.535(3) . ?
C20 C19 1.384(4) . ?
C20 H20 0.9300 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9300 . ?
C14 C11 1.533(4) . ?
C14 C12 1.538(4) . ?
C14 C13 1.544(4) . ?
C36 C35 1.379(4) . ?
C36 H36 0.9300 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C32 C33 1.375(4) . ?
C32 H32 0.9300 . ?
C34 C35 1.376(4) . ?
C34 C33 1.388(5) . ?
C34 C37 1.507(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C35 H35 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C33 H33 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
O5 S1 O4 120.96(11) . . ?
O5 S1 N1 106.46(10) . . ?
O4 S1 N1 105.76(10) . . ?
O5 S1 C31 108.81(12) . . ?
O4 S1 C31 109.39(12) . . ?
N1 S1 C31 104.13(10) . . ?
C6 O1 H1 109.5 . . ?
C21 N1 C22 106.69(16) . . ?
C21 N1 S1 121.56(14) . . ?
C22 N1 S1 121.42(14) . . ?
C27 O3 C30 118.1(2) . . ?
C15 C22 N1 110.14(18) . . ?
C15 C22 C23 126.75(18) . . ?
N1 C22 C23 122.85(17) . . ?
O2 C23 C24 123.57(19) . . ?
O2 C23 C22 117.88(18) . . ?
C24 C23 C22 118.40(18) . . ?
C22 C15 C16 107.17(18) . . ?
C22 C15 C9 126.99(18) . . ?
C16 C15 C9 125.78(18) . . ?
C8 C9 C10 118.04(19) . . ?
C8 C9 C15 120.20(18) . . ?
C10 C9 C15 121.76(18) . . ?
C5 C10 C9 122.69(19) . . ?
C5 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C9 C8 C7 122.92(19) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C21 C16 C17 119.2(2) . . ?
C21 C16 C15 107.98(18) . . ?
C17 C16 C15 132.7(2) . . ?
O3 C27 C28 115.3(2) . . ?
O3 C27 C26 124.6(2) . . ?
C28 C27 C26 120.2(2) . . ?
C25 C24 C29 118.08(19) . . ?
C25 C24 C23 120.00(19) . . ?
C29 C24 C23 121.92(19) . . ?
C10 C5 C6 117.04(18) . . ?
C10 C5 C4 120.85(18) . . ?
C6 C5 C4 122.11(19) . . ?
C8 C7 C6 117.00(19) . . ?
C8 C7 C14 120.61(19) . . ?
C6 C7 C14 122.4(2) . . ?
C28 C29 C24 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
O1 C6 C7 122.79(19) . . ?
O1 C6 C5 114.95(18) . . ?
C7 C6 C5 122.26(19) . . ?
C20 C21 C16 122.5(2) . . ?
C20 C21 N1 129.5(2) . . ?
C16 C21 N1 107.92(18) . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C25 C26 C27 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C32 C31 C36 120.3(2) . . ?
C32 C31 S1 120.3(2) . . ?
C36 C31 S1 119.45(19) . . ?
C3 C4 C2 107.3(2) . . ?
C3 C4 C1 107.25(19) . . ?
C2 C4 C1 110.4(2) . . ?
C3 C4 C5 111.31(19) . . ?
C2 C4 C5 109.55(18) . . ?
C1 C4 C5 110.97(19) . . ?
C19 C20 C21 116.5(2) . . ?
C19 C20 H20 121.7 . . ?
C21 C20 H20 121.7 . . ?
C18 C17 C16 118.3(2) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C11 C14 C12 111.9(2) . . ?
C11 C14 C13 105.9(3) . . ?
C12 C14 C13 107.2(2) . . ?
C11 C14 C7 110.9(2) . . ?
C12 C14 C7 110.0(2) . . ?
C13 C14 C7 110.7(2) . . ?
C35 C36 C31 119.1(3) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 121.9(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C35 C34 C33 117.4(3) . . ?
C35 C34 C37 121.4(3) . . ?
C33 C34 C37 121.2(3) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C36 C35 C34 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C33 C34 122.0(3) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.041




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: petroleum ether/ethyl acetate'
