# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_mo_GSG_16810_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1950350'
loop_
_audit_author_name
_audit_author_address
'Dr. Rajesh G. Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 O4 S'
_chemical_formula_weight         650.88

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'
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                   17.0878(7)
_cell_length_b                   10.7963(4)
_cell_length_c                   21.0437(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.074(2)
_cell_angle_gamma                90
_cell_volume                     3669.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   'SADABS (Beuker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            130989
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.654
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11176
_reflns_number_gt                9223
_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 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0460P)²+1.5721P] 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         11176
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
O1 O 0.29043(5) 0.41836(8) 0.72947(4) 0.02070(16) Uani 1 1 d . . . . .
H1A H 0.2422 0.3980 0.7274 0.031 Uiso 1 1 calc R U . . .
O2 O 0.30884(7) 1.02769(8) 0.51600(5) 0.0378(2) Uani 1 1 d . . . . .
O3 O 0.06854(5) 0.42595(8) 0.56441(4) 0.02406(17) Uani 1 1 d . . . . .
O4 O 0.13045(5) 0.40225(9) 0.68811(4) 0.02722(18) Uani 1 1 d . . . . .
S1 S 0.11975(2) 0.47524(3) 0.62762(2) 0.01808(6) Uani 1 1 d . . . . .
C1 C 0.29489(6) 0.66135(9) 0.57242(5) 0.01281(17) Uani 1 1 d . . . . .
C2 C 0.21432(6) 0.57942(9) 0.55900(5) 0.01273(17) Uani 1 1 d . . . . .
H2 H 0.1668 0.6384 0.5496 0.015 Uiso 1 1 calc R U . . .
C3 C 0.21788(6) 0.51028(9) 0.62261(5) 0.01436(17) Uani 1 1 d . . . . .
C4 C 0.28767(6) 0.48121(9) 0.67338(5) 0.01479(18) Uani 1 1 d . . . . .
C5 C 0.37419(6) 0.51809(9) 0.67512(5) 0.01424(17) Uani 1 1 d . . . . .
C6 C 0.37170(6) 0.57594(9) 0.60709(5) 0.01293(17) Uani 1 1 d . . . . .
H6 H 0.3643 0.5035 0.5761 0.016 Uiso 1 1 calc R U . . .
C7 C 0.30611(6) 0.69950(9) 0.50768(5) 0.01426(17) Uani 1 1 d . . . . .
H7 H 0.3092 0.6353 0.4777 0.017 Uiso 1 1 calc R U . . .
C8 C 0.31223(6) 0.81601(9) 0.48815(5) 0.01572(18) Uani 1 1 d . . . . .
C9 C 0.30280(7) 0.91968(10) 0.53171(6) 0.0197(2) Uani 1 1 d . . . . .
C10 C 0.28534(6) 0.88928(9) 0.59516(5) 0.01605(18) Uani 1 1 d . . . . .
C11 C 0.28389(6) 0.76991(9) 0.61278(5) 0.01413(17) Uani 1 1 d . . . . .
H11 H 0.2752 0.7531 0.6543 0.017 Uiso 1 1 calc R U . . .
C12 C 0.33243(7) 0.84509(10) 0.42403(5) 0.0199(2) Uani 1 1 d . . . . .
C13 C 0.33582(10) 0.72758(12) 0.38449(7) 0.0336(3) Uani 1 1 d . . . . .
H13A H 0.3803 0.6738 0.4118 0.050 Uiso 1 1 calc R U . . .
H13B H 0.3465 0.7499 0.3429 0.050 Uiso 1 1 calc R U . . .
H13C H 0.2828 0.6838 0.3734 0.050 Uiso 1 1 calc R U . . .
C14 C 0.26628(9) 0.93042(14) 0.37729(6) 0.0331(3) Uani 1 1 d . . . . .
H14A H 0.2121 0.8899 0.3652 0.050 Uiso 1 1 calc R U . . .
H14B H 0.2801 0.9471 0.3364 0.050 Uiso 1 1 calc R U . . .
H14C H 0.2645 1.0086 0.4004 0.050 Uiso 1 1 calc R U . . .
C15 C 0.41806(8) 0.90683(13) 0.44376(6) 0.0298(3) Uani 1 1 d . . . . .
H15A H 0.4158 0.9875 0.4644 0.045 Uiso 1 1 calc R U . . .
H15B H 0.4342 0.9183 0.4035 0.045 Uiso 1 1 calc R U . . .
H15C H 0.4588 0.8540 0.4759 0.045 Uiso 1 1 calc R U . . .
C16 C 0.27055(8) 0.99601(10) 0.63804(6) 0.0241(2) Uani 1 1 d . . . . .
C17 C 0.34680(11) 1.08043(14) 0.66076(9) 0.0437(4) Uani 1 1 d . . . . .
H17A H 0.3953 1.0318 0.6862 0.066 Uiso 1 1 calc R U . . .
H17B H 0.3375 1.1467 0.6893 0.066 Uiso 1 1 calc R U . . .
H17C H 0.3563 1.1168 0.6212 0.066 Uiso 1 1 calc R U . . .
C18 C 0.19408(10) 1.07071(13) 0.59761(9) 0.0414(3) Uani 1 1 d . . . . .
H18A H 0.2031 1.1056 0.5576 0.062 Uiso 1 1 calc R U . . .
H18B H 0.1847 1.1380 0.6255 0.062 Uiso 1 1 calc R U . . .
H18C H 0.1455 1.0162 0.5839 0.062 Uiso 1 1 calc R U . . .
C19 C 0.25521(12) 0.94807(13) 0.70140(8) 0.0419(4) Uani 1 1 d . . . . .
H19A H 0.2075 0.8920 0.6886 0.063 Uiso 1 1 calc R U . . .
H19B H 0.2440 1.0181 0.7268 0.063 Uiso 1 1 calc R U . . .
H19C H 0.3043 0.9034 0.7294 0.063 Uiso 1 1 calc R U . . .
C20 C 0.19670(6) 0.49663(9) 0.49712(5) 0.01318(17) Uani 1 1 d . . . . .
C21 C 0.14885(6) 0.54114(9) 0.43319(5) 0.01488(18) Uani 1 1 d . . . . .
C22 C 0.13943(7) 0.46576(10) 0.37724(5) 0.01810(19) Uani 1 1 d . . . . .
H22 H 0.1081 0.4962 0.3341 0.022 Uiso 1 1 calc R U . . .
C23 C 0.17393(7) 0.34779(10) 0.38198(5) 0.01822(19) Uani 1 1 d . . . . .
C24 C 0.21782(6) 0.30292(9) 0.44575(5) 0.01716(19) Uani 1 1 d . . . . .
H24 H 0.2404 0.2217 0.4507 0.021 Uiso 1 1 calc R U . . .
C25 C 0.22871(6) 0.37688(9) 0.50218(5) 0.01496(18) Uani 1 1 d . . . . .
H25 H 0.2588 0.3449 0.5453 0.018 Uiso 1 1 calc R U . . .
C26 C 0.10697(7) 0.66612(10) 0.42270(5) 0.01846(19) Uani 1 1 d . . . . .
H26A H 0.0712 0.6739 0.3758 0.028 Uiso 1 1 calc R U . . .
H26B H 0.1490 0.7315 0.4331 0.028 Uiso 1 1 calc R U . . .
H26C H 0.0735 0.6741 0.4524 0.028 Uiso 1 1 calc R U . . .
C27 C 0.16392(8) 0.27221(11) 0.31946(6) 0.0262(2) Uani 1 1 d . . . . .
H27A H 0.1081 0.2843 0.2875 0.039 Uiso 1 1 calc R U . . .
H27B H 0.1723 0.1843 0.3315 0.039 Uiso 1 1 calc R U . . .
H27C H 0.2049 0.2989 0.2988 0.039 Uiso 1 1 calc R U . . .
C28 C 0.42846(7) 0.40070(10) 0.68603(6) 0.0202(2) Uani 1 1 d . . . . .
H28A H 0.4290 0.3598 0.7278 0.030 Uiso 1 1 calc R U . . .
H28B H 0.4851 0.4238 0.6892 0.030 Uiso 1 1 calc R U . . .
H28C H 0.4057 0.3440 0.6481 0.030 Uiso 1 1 calc R U . . .
C29 C 0.41110(7) 0.60336(10) 0.73659(5) 0.01857(19) Uani 1 1 d . . . . .
H29A H 0.3793 0.6806 0.7300 0.028 Uiso 1 1 calc R U . . .
H29B H 0.4689 0.6220 0.7416 0.028 Uiso 1 1 calc R U . . .
H29C H 0.4085 0.5616 0.7772 0.028 Uiso 1 1 calc R U . . .
C30 C 0.45384(6) 0.63243(9) 0.60865(5) 0.01471(18) Uani 1 1 d . . . . .
C31 C 0.50460(7) 0.56724(10) 0.58027(6) 0.0209(2) Uani 1 1 d . . . . .
H31 H 0.4877 0.4879 0.5613 0.025 Uiso 1 1 calc R U . . .
C32 C 0.57956(7) 0.61597(12) 0.57919(7) 0.0275(2) Uani 1 1 d . . . . .
H32 H 0.6133 0.5699 0.5598 0.033 Uiso 1 1 calc R U . . .
C33 C 0.60482(7) 0.73175(12) 0.60651(6) 0.0255(2) Uani 1 1 d . . . . .
H33 H 0.6557 0.7658 0.6055 0.031 Uiso 1 1 calc R U . . .
C34 C 0.55543(7) 0.79760(10) 0.63532(5) 0.0201(2) Uani 1 1 d . . . . .
H34 H 0.5728 0.8768 0.6544 0.024 Uiso 1 1 calc R U . . .
C35 C 0.48081(6) 0.74868(9) 0.63659(5) 0.01636(18) Uani 1 1 d . . . . .
H35 H 0.4477 0.7947 0.6567 0.020 Uiso 1 1 calc R U . . .
C36 C 0.07841(7) 0.61969(11) 0.63923(5) 0.0207(2) Uani 1 1 d . . . . .
C37 C 0.02415(7) 0.68106(12) 0.58469(6) 0.0243(2) Uani 1 1 d . . . . .
H37 H 0.0076 0.6448 0.5412 0.029 Uiso 1 1 calc R U . . .
C38 C -0.00567(8) 0.79669(13) 0.59479(7) 0.0320(3) Uani 1 1 d . . . . .
H38 H -0.0426 0.8397 0.5576 0.038 Uiso 1 1 calc R U . . .
C39 C 0.01752(9) 0.85066(14) 0.65838(8) 0.0376(3) Uani 1 1 d . . . . .
C40 C 0.07072(9) 0.78519(15) 0.71239(7) 0.0397(3) Uani 1 1 d . . . . .
H40 H 0.0859 0.8200 0.7562 0.048 Uiso 1 1 calc R U . . .
C41 C 0.10173(8) 0.67112(14) 0.70352(6) 0.0310(3) Uani 1 1 d . . . . .
H41 H 0.1385 0.6280 0.7407 0.037 Uiso 1 1 calc R U . . .
C42 C -0.01383(12) 0.97702(17) 0.66899(12) 0.0571(5) Uani 1 1 d . . . . .
H42A H 0.0310 1.0377 0.6768 0.086 Uiso 1 1 calc R U . . .
H42B H -0.0330 0.9747 0.7081 0.086 Uiso 1 1 calc R U . . .
H42C H -0.0598 1.0008 0.6290 0.086 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
O1 C4 1.3489(12) . ?
O1 H1A 0.8400 . ?
O2 C9 1.2256(13) . ?
O3 S1 1.4345(8) . ?
O4 S1 1.4569(8) . ?
S1 C3 1.7555(10) . ?
S1 C36 1.7617(12) . ?
C1 C7 1.4943(13) . ?
C1 C11 1.4949(13) . ?
C1 C6 1.5746(13) . ?
C1 C2 1.5822(13) . ?
C2 C3 1.5164(13) . ?
C2 C20 1.5261(13) . ?
C2 H2 1.0000 . ?
C3 C4 1.3526(14) . ?
C4 C5 1.5199(14) . ?
C5 C28 1.5426(14) . ?
C5 C29 1.5444(14) . ?
C5 C6 1.5499(13) . ?
C6 C30 1.5208(13) . ?
C6 H6 1.0000 . ?
C7 C8 1.3380(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.4884(15) . ?
C8 C12 1.5305(14) . ?
C9 C10 1.4968(15) . ?
C10 C11 1.3435(14) . ?
C10 C16 1.5346(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.5286(17) . ?
C12 C15 1.5365(16) . ?
C12 C14 1.5387(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.5305(18) . ?
C16 C17 1.5330(19) . ?
C16 C18 1.5346(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.3942(14) . ?
C20 C21 1.4110(13) . ?
C21 C22 1.3965(14) . ?
C21 C26 1.5094(14) . ?
C22 C23 1.3932(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.3929(15) . ?
C23 C27 1.5095(15) . ?
C24 C25 1.3922(14) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.3939(14) . ?
C30 C35 1.3986(14) . ?
C31 C32 1.3918(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.3845(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.3857(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.3884(14) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.3857(16) . ?
C36 C41 1.3947(16) . ?
C37 C38 1.3907(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(2) . ?
C39 C42 1.509(2) . ?
C40 C41 1.377(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
C4 O1 H1A 109.5 . . ?
O3 S1 O4 118.29(5) . . ?
O3 S1 C3 109.23(5) . . ?
O4 S1 C3 108.62(5) . . ?
O3 S1 C36 107.83(5) . . ?
O4 S1 C36 107.41(5) . . ?
C3 S1 C36 104.58(5) . . ?
C7 C1 C11 112.28(8) . . ?
C7 C1 C6 104.36(8) . . ?
C11 C1 C6 115.88(8) . . ?
C7 C1 C2 110.78(8) . . ?
C11 C1 C2 106.02(8) . . ?
C6 C1 C2 107.47(7) . . ?
C3 C2 C20 113.87(8) . . ?
C3 C2 C1 109.64(8) . . ?
C20 C2 C1 113.41(8) . . ?
C3 C2 H2 106.5 . . ?
C20 C2 H2 106.5 . . ?
C1 C2 H2 106.5 . . ?
C4 C3 C2 125.60(9) . . ?
C4 C3 S1 121.03(8) . . ?
C2 C3 S1 113.31(7) . . ?
O1 C4 C3 125.28(9) . . ?
O1 C4 C5 110.80(8) . . ?
C3 C4 C5 123.91(9) . . ?
C4 C5 C28 108.73(8) . . ?
C4 C5 C29 107.71(8) . . ?
C28 C5 C29 107.70(8) . . ?
C4 C5 C6 110.51(8) . . ?
C28 C5 C6 107.59(8) . . ?
C29 C5 C6 114.45(8) . . ?
C30 C6 C5 113.27(8) . . ?
C30 C6 C1 113.50(8) . . ?
C5 C6 C1 115.54(8) . . ?
C30 C6 H6 104.3 . . ?
C5 C6 H6 104.3 . . ?
C1 C6 H6 104.3 . . ?
C8 C7 C1 125.84(9) . . ?
C8 C7 H7 117.1 . . ?
C1 C7 H7 117.1 . . ?
C7 C8 C9 118.86(9) . . ?
C7 C8 C12 121.77(9) . . ?
C9 C8 C12 119.32(9) . . ?
O2 C9 C8 120.91(10) . . ?
O2 C9 C10 120.55(10) . . ?
C8 C9 C10 118.54(9) . . ?
C11 C10 C9 118.92(9) . . ?
C11 C10 C16 122.46(10) . . ?
C9 C10 C16 118.62(9) . . ?
C10 C11 C1 125.33(9) . . ?
C10 C11 H11 117.3 . . ?
C1 C11 H11 117.3 . . ?
C13 C12 C8 111.67(9) . . ?
C13 C12 C15 107.76(11) . . ?
C8 C12 C15 108.66(9) . . ?
C13 C12 C14 107.43(10) . . ?
C8 C12 C14 110.87(10) . . ?
C15 C12 C14 110.41(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C17 107.42(12) . . ?
C19 C16 C18 107.67(12) . . ?
C17 C16 C18 110.09(12) . . ?
C19 C16 C10 111.49(9) . . ?
C17 C16 C10 110.08(10) . . ?
C18 C16 C10 110.04(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.64(9) . . ?
C25 C20 C2 120.99(9) . . ?
C21 C20 C2 120.36(8) . . ?
C22 C21 C20 118.46(9) . . ?
C22 C21 C26 118.63(9) . . ?
C20 C21 C26 122.91(9) . . ?
C23 C22 C21 122.88(9) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C24 C23 C22 117.96(9) . . ?
C24 C23 C27 121.57(10) . . ?
C22 C23 C27 120.47(10) . . ?
C25 C24 C23 120.14(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 121.80(9) . . ?
C24 C25 H25 119.1 . . ?
C20 C25 H25 119.1 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C28 H28A 109.5 . . ?
C5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C29 H29A 109.5 . . ?
C5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.87(9) . . ?
C31 C30 C6 119.17(9) . . ?
C35 C30 C6 122.96(9) . . ?
C32 C31 C30 121.40(10) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 119.89(11) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 119.54(10) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 120.51(10) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.79(10) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C37 C36 C41 120.98(12) . . ?
C37 C36 S1 119.90(9) . . ?
C41 C36 S1 119.11(9) . . ?
C36 C37 C38 118.82(11) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C39 121.26(13) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C40 118.44(13) . . ?
C38 C39 C42 121.14(15) . . ?
C40 C39 C42 120.43(15) . . ?
C41 C40 C39 121.35(13) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C36 119.13(13) . . ?
C40 C41 H41 120.4 . . ?
C36 C41 H41 120.4 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C7 C1 C2 C3 162.79(8) . . . . ?
C11 C1 C2 C3 -75.14(9) . . . . ?
C6 C1 C2 C3 49.37(10) . . . . ?
C7 C1 C2 C20 34.28(11) . . . . ?
C11 C1 C2 C20 156.35(8) . . . . ?
C6 C1 C2 C20 -79.15(9) . . . . ?
C20 C2 C3 C4 103.98(11) . . . . ?
C1 C2 C3 C4 -24.28(13) . . . . ?
C20 C2 C3 S1 -78.94(9) . . . . ?
C1 C2 C3 S1 152.80(7) . . . . ?
O3 S1 C3 C4 -136.80(9) . . . . ?
O4 S1 C3 C4 -6.46(10) . . . . ?
C36 S1 C3 C4 107.99(9) . . . . ?
O3 S1 C3 C2 45.97(9) . . . . ?
O4 S1 C3 C2 176.31(7) . . . . ?
C36 S1 C3 C2 -69.23(8) . . . . ?
C2 C3 C4 O1 -179.15(9) . . . . ?
S1 C3 C4 O1 3.98(15) . . . . ?
C2 C3 C4 C5 2.16(16) . . . . ?
S1 C3 C4 C5 -174.70(7) . . . . ?
O1 C4 C5 C28 55.23(11) . . . . ?
C3 C4 C5 C28 -125.92(10) . . . . ?
O1 C4 C5 C29 -61.21(10) . . . . ?
C3 C4 C5 C29 117.64(11) . . . . ?
O1 C4 C5 C6 173.11(8) . . . . ?
C3 C4 C5 C6 -8.04(13) . . . . ?
C4 C5 C6 C30 171.38(8) . . . . ?
C28 C5 C6 C30 -70.05(10) . . . . ?
C29 C5 C6 C30 49.59(11) . . . . ?
C4 C5 C6 C1 38.02(11) . . . . ?
C28 C5 C6 C1 156.59(8) . . . . ?
C29 C5 C6 C1 -83.78(10) . . . . ?
C7 C1 C6 C30 49.06(10) . . . . ?
C11 C1 C6 C30 -74.95(10) . . . . ?
C2 C1 C6 C30 166.74(7) . . . . ?
C7 C1 C6 C5 -177.68(8) . . . . ?
C11 C1 C6 C5 58.31(11) . . . . ?
C2 C1 C6 C5 -60.01(10) . . . . ?
C11 C1 C7 C8 4.76(14) . . . . ?
C6 C1 C7 C8 -121.52(10) . . . . ?
C2 C1 C7 C8 123.09(10) . . . . ?
C1 C7 C8 C9 -3.56(15) . . . . ?
C1 C7 C8 C12 173.67(9) . . . . ?
C7 C8 C9 O2 179.23(11) . . . . ?
C12 C8 C9 O2 1.93(16) . . . . ?
C7 C8 C9 C10 -1.06(15) . . . . ?
C12 C8 C9 C10 -178.36(9) . . . . ?
O2 C9 C10 C11 -176.17(11) . . . . ?
C8 C9 C10 C11 4.11(15) . . . . ?
O2 C9 C10 C16 3.25(17) . . . . ?
C8 C9 C10 C16 -176.47(10) . . . . ?
C9 C10 C11 C1 -2.79(16) . . . . ?
C16 C10 C11 C1 177.82(10) . . . . ?
C7 C1 C11 C10 -1.34(14) . . . . ?
C6 C1 C11 C10 118.44(11) . . . . ?
C2 C1 C11 C10 -122.45(10) . . . . ?
C7 C8 C12 C13 5.35(15) . . . . ?
C9 C8 C12 C13 -177.43(10) . . . . ?
C7 C8 C12 C15 -113.37(12) . . . . ?
C9 C8 C12 C15 63.85(13) . . . . ?
C7 C8 C12 C14 125.11(11) . . . . ?
C9 C8 C12 C14 -57.67(13) . . . . ?
C11 C10 C16 C19 0.40(17) . . . . ?
C9 C10 C16 C19 -179.00(11) . . . . ?
C11 C10 C16 C17 119.51(13) . . . . ?
C9 C10 C16 C17 -59.89(14) . . . . ?
C11 C10 C16 C18 -118.99(12) . . . . ?
C9 C10 C16 C18 61.61(14) . . . . ?
C3 C2 C20 C25 -36.06(12) . . . . ?
C1 C2 C20 C25 90.25(11) . . . . ?
C3 C2 C20 C21 145.27(9) . . . . ?
C1 C2 C20 C21 -88.43(11) . . . . ?
C25 C20 C21 C22 -3.45(14) . . . . ?
C2 C20 C21 C22 175.26(9) . . . . ?
C25 C20 C21 C26 176.10(9) . . . . ?
C2 C20 C21 C26 -5.19(14) . . . . ?
C20 C21 C22 C23 1.19(15) . . . . ?
C26 C21 C22 C23 -178.37(10) . . . . ?
C21 C22 C23 C24 1.68(16) . . . . ?
C21 C22 C23 C27 -178.03(10) . . . . ?
C22 C23 C24 C25 -2.25(15) . . . . ?
C27 C23 C24 C25 177.45(10) . . . . ?
C23 C24 C25 C20 -0.04(15) . . . . ?
C21 C20 C25 C24 2.95(14) . . . . ?
C2 C20 C25 C24 -175.75(9) . . . . ?
C5 C6 C30 C31 101.99(11) . . . . ?
C1 C6 C30 C31 -123.68(10) . . . . ?
C5 C6 C30 C35 -78.97(12) . . . . ?
C1 C6 C30 C35 55.36(12) . . . . ?
C35 C30 C31 C32 -0.40(17) . . . . ?
C6 C30 C31 C32 178.68(11) . . . . ?
C30 C31 C32 C33 -0.2(2) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C33 C34 C35 -0.39(19) . . . . ?
C33 C34 C35 C30 -0.26(17) . . . . ?
C31 C30 C35 C34 0.64(15) . . . . ?
C6 C30 C35 C34 -178.40(9) . . . . ?
O3 S1 C36 C37 -18.28(11) . . . . ?
O4 S1 C36 C37 -146.80(9) . . . . ?
C3 S1 C36 C37 97.90(10) . . . . ?
O3 S1 C36 C41 162.37(9) . . . . ?
O4 S1 C36 C41 33.86(11) . . . . ?
C3 S1 C36 C41 -81.45(10) . . . . ?
C41 C36 C37 C38 1.28(17) . . . . ?
S1 C36 C37 C38 -178.06(9) . . . . ?
C36 C37 C38 C39 -0.48(19) . . . . ?
C37 C38 C39 C40 -0.9(2) . . . . ?
C37 C38 C39 C42 178.99(14) . . . . ?
C38 C39 C40 C41 1.6(2) . . . . ?
C42 C39 C40 C41 -178.32(15) . . . . ?
C39 C40 C41 C36 -0.8(2) . . . . ?
C37 C36 C41 C40 -0.63(19) . . . . ?
S1 C36 C41 C40 178.71(11) . . . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.049



