# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_mo_sgmg_373_NEW_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2114333'
loop_
_audit_author_name
_audit_author_address
'satish More'
;Research Fellow
India
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H29 N O7 S'
_chemical_formula_weight         535.59

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   41.083(6)
_cell_length_b                   41.083(6)
_cell_length_c                   8.1322(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11887(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3839
_cell_measurement_theta_min      0.950
_cell_measurement_theta_max      0.966

_exptl_crystal_description       Sheet
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             5076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.967
_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      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84571
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.983
_diffrn_reflns_theta_max         23.363
_diffrn_reflns_theta_full        23.363
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3835
_reflns_number_gt                3390
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component 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)+(0.0024P)²+155.6264P] 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         3835
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   0.603
_refine_ls_restrained_S_all      0.603
_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 0.43795(2) 0.47892(2) 0.89621(6) 0.01243(13) Uani 1 1 d . . . . .
O1 O 0.45633(4) 0.46700(4) 0.77743(17) 0.0169(3) Uani 1 1 d . . . . .
O3 O 0.32595(4) 0.37217(4) 0.21123(18) 0.0191(3) Uani 1 1 d . . . . .
O2 O 0.47223(5) 0.54854(4) 1.34282(19) 0.0246(4) Uani 1 1 d . . . . .
O4 O 0.30174(4) 0.50849(5) 0.91874(19) 0.0236(4) Uani 1 1 d . . . . .
O6 O 0.39895(4) 0.58014(4) 0.92448(19) 0.0227(4) Uani 1 1 d . . . . .
O7 O 0.32901(4) 0.51387(5) 1.16540(19) 0.0256(4) Uani 1 1 d . . . . .
O5 O 0.37760(5) 0.55394(4) 0.67567(19) 0.0280(4) Uani 1 1 d . . . . .
N1 N 0.39597(5) 0.46525(5) 0.8842(2) 0.0142(4) Uani 1 1 d . . . . .
C8 C 0.47329(6) 0.54847(6) 1.0530(3) 0.0145(5) Uani 1 1 d . . . . .
C23 C 0.36967(5) 0.44900(6) 0.5979(3) 0.0132(5) Uani 1 1 d . . . . .
C24 C 0.35854(6) 0.41118(6) 0.6177(3) 0.0156(5) Uani 1 1 d . . . . .
H24 H 0.360501 0.402426 0.720630 0.019 Uiso 1 1 calc R U . . .
C1 C 0.44236(6) 0.46466(6) 1.0949(3) 0.0138(5) Uani 1 1 d . . . . .
C6 C 0.45505(6) 0.48937(6) 1.2287(3) 0.0139(5) Uani 1 1 d . . . . .
C13 C 0.48947(6) 0.58746(6) 1.0474(3) 0.0184(5) Uani 1 1 d . . . . .
H13 H 0.496585 0.601125 1.144881 0.022 Uiso 1 1 calc R U . . .
C7 C 0.46712(6) 0.53009(6) 1.2172(3) 0.0167(5) Uani 1 1 d . . . . .
C10 C 0.47083(6) 0.54760(6) 0.7544(3) 0.0167(5) Uani 1 1 d . . . . .
H10 H 0.465276 0.534290 0.656118 0.020 Uiso 1 1 calc R U . . .
C9 C 0.46417(6) 0.52887(6) 0.9039(3) 0.0143(5) Uani 1 1 d . . . . .
C27 C 0.35397(6) 0.43712(6) 0.3078(3) 0.0158(5) Uani 1 1 d . . . . .
H27 H 0.353084 0.446056 0.203842 0.019 Uiso 1 1 calc R U . . .
C18 C 0.32952(6) 0.51234(6) 1.0177(3) 0.0175(5) Uani 1 1 d . . . . .
C4 C 0.44546(6) 0.43738(6) 1.4013(3) 0.0185(5) Uani 1 1 d . . . . .
H4 H 0.446479 0.428195 1.504532 0.022 Uiso 1 1 calc R U . . .
C26 C 0.34158(6) 0.39923(6) 0.3320(3) 0.0150(5) Uani 1 1 d . . . . .
C25 C 0.34458(6) 0.38635(6) 0.4864(3) 0.0161(5) Uani 1 1 d . . . . .
H25 H 0.337251 0.361165 0.501559 0.019 Uiso 1 1 calc R U . . .
C21 C 0.34858(6) 0.48055(6) 0.8021(3) 0.0157(5) Uani 1 1 d . . . . .
H21A H 0.335628 0.483591 0.708808 0.019 Uiso 1 1 calc R U . . .
H21B H 0.330955 0.457788 0.859648 0.019 Uiso 1 1 calc R U . . .
C16 C 0.38000(6) 0.55110(6) 0.8217(3) 0.0187(5) Uani 1 1 d . . . . .
C5 C 0.45632(6) 0.47478(6) 1.3822(3) 0.0167(5) Uani 1 1 d . . . . .
H5 H 0.464657 0.490604 1.473163 0.020 Uiso 1 1 calc R U . . .
C17 C 0.36162(6) 0.51422(6) 0.9176(3) 0.0163(5) Uani 1 1 d . . . . .
H17 H 0.380246 0.514477 0.993715 0.020 Uiso 1 1 calc R U . . .
C3 C 0.43302(6) 0.41343(6) 1.2668(3) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.425719 0.388207 1.280333 0.023 Uiso 1 1 calc R U . . .
C28 C 0.36772(6) 0.46152(6) 0.4412(3) 0.0151(5) Uani 1 1 d . . . . .
H28 H 0.375819 0.486855 0.425229 0.018 Uiso 1 1 calc R U . . .
C11 C 0.48579(6) 0.58623(6) 0.7529(3) 0.0207(5) Uani 1 1 d . . . . .
H11 H 0.489575 0.598807 0.653425 0.025 Uiso 1 1 calc R U . . .
C2 C 0.43140(6) 0.42686(6) 1.1123(3) 0.0165(5) Uani 1 1 d . . . . .
H2 H 0.423122 0.410868 1.021818 0.020 Uiso 1 1 calc R U . . .
C12 C 0.49512(6) 0.60619(6) 0.8995(3) 0.0214(5) Uani 1 1 d . . . . .
H12 H 0.505164 0.632110 0.898333 0.026 Uiso 1 1 calc R U . . .
C22 C 0.38179(6) 0.47659(6) 0.7401(3) 0.0142(5) Uani 1 1 d . . . . .
H22 H 0.401648 0.501194 0.701733 0.017 Uiso 1 1 calc R U . . .
C29 C 0.31914(7) 0.38410(7) 0.0558(3) 0.0255(6) Uani 1 1 d . . . . .
H29A H 0.302189 0.393569 0.070620 0.038 Uiso 1 1 calc R U . . .
H29B H 0.308213 0.363160 -0.018603 0.038 Uiso 1 1 calc R U . . .
H29C H 0.342447 0.403559 0.011323 0.038 Uiso 1 1 calc R U . . .
C14 C 0.41595(7) 0.61772(6) 0.8518(3) 0.0303(6) Uani 1 1 d . . . . .
H14A H 0.425591 0.617445 0.743251 0.036 Uiso 1 1 calc R U . . .
H14B H 0.436790 0.635385 0.919468 0.036 Uiso 1 1 calc R U . . .
C19 C 0.26946(7) 0.50851(7) 0.9959(3) 0.0262(6) Uani 1 1 d . . . . .
H19A H 0.265190 0.497285 1.104357 0.031 Uiso 1 1 calc R U . . .
H19B H 0.247083 0.493657 0.930259 0.031 Uiso 1 1 calc R U . . .
C15 C 0.38700(8) 0.62994(8) 0.8393(4) 0.0412(7) Uani 1 1 d . . . . .
H15A H 0.366782 0.612807 0.769670 0.062 Uiso 1 1 calc R U . . .
H15B H 0.398397 0.654772 0.793484 0.062 Uiso 1 1 calc R U . . .
H15C H 0.377400 0.630003 0.946863 0.062 Uiso 1 1 calc R U . . .
C20 C 0.27682(8) 0.54797(8) 1.0097(3) 0.0354(7) Uani 1 1 d . . . . .
H20A H 0.298052 0.562172 1.080215 0.053 Uiso 1 1 calc R U . . .
H20B H 0.255125 0.547716 1.055026 0.053 Uiso 1 1 calc R U . . .
H20C H 0.282008 0.559311 0.902578 0.053 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 O1 1.4537(15) . ?
S1 N1 1.5267(18) . ?
S1 C1 1.759(2) . ?
S1 C9 1.779(2) . ?
O3 C26 1.378(3) . ?
O3 C29 1.433(3) . ?
O2 C7 1.226(3) . ?
O4 C18 1.339(3) . ?
O4 C19 1.468(3) . ?
O6 C16 1.341(3) . ?
O6 C14 1.464(3) . ?
O7 C18 1.204(3) . ?
O5 C16 1.202(3) . ?
N1 C22 1.483(3) . ?
C8 C13 1.395(3) . ?
C8 C9 1.399(3) . ?
C8 C7 1.492(3) . ?
C23 C28 1.391(3) . ?
C23 C24 1.392(3) . ?
C23 C22 1.519(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9300 . ?
C1 C2 1.391(3) . ?
C1 C6 1.399(3) . ?
C6 C5 1.397(3) . ?
C6 C7 1.491(3) . ?
C13 C12 1.383(3) . ?
C13 H13 0.9300 . ?
C10 C11 1.386(3) . ?
C10 C9 1.391(3) . ?
C10 H10 0.9300 . ?
C27 C28 1.391(3) . ?
C27 C26 1.389(3) . ?
C27 H27 0.9300 . ?
C18 C17 1.518(3) . ?
C4 C5 1.378(3) . ?
C4 C3 1.386(3) . ?
C4 H4 0.9300 . ?
C26 C25 1.392(3) . ?
C25 H25 0.9300 . ?
C21 C17 1.530(3) . ?
C21 C22 1.537(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C16 C17 1.526(3) . ?
C5 H5 0.9300 . ?
C17 H17 0.9800 . ?
C3 C2 1.388(3) . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C22 H22 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C14 C15 1.508(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C19 C20 1.497(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
O1 S1 N1 121.01(9) . . ?
O1 S1 C1 109.92(9) . . ?
N1 S1 C1 102.82(9) . . ?
O1 S1 C9 107.16(9) . . ?
N1 S1 C9 110.36(10) . . ?
C1 S1 C9 104.35(10) . . ?
C26 O3 C29 116.39(17) . . ?
C18 O4 C19 117.40(17) . . ?
C16 O6 C14 116.44(18) . . ?
C22 N1 S1 118.93(14) . . ?
C13 C8 C9 118.0(2) . . ?
C13 C8 C7 118.28(19) . . ?
C9 C8 C7 123.73(19) . . ?
C28 C23 C24 118.11(19) . . ?
C28 C23 C22 118.67(19) . . ?
C24 C23 C22 123.14(19) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C2 C1 C6 121.8(2) . . ?
C2 C1 S1 115.80(16) . . ?
C6 C1 S1 122.40(16) . . ?
C1 C6 C5 117.64(19) . . ?
C1 C6 C7 124.05(19) . . ?
C5 C6 C7 118.32(19) . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
O2 C7 C8 119.9(2) . . ?
O2 C7 C6 120.0(2) . . ?
C8 C7 C6 120.06(19) . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C9 C8 121.14(19) . . ?
C10 C9 S1 116.44(16) . . ?
C8 C9 S1 121.88(16) . . ?
C28 C27 C26 119.1(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
O7 C18 O4 124.7(2) . . ?
O7 C18 C17 124.7(2) . . ?
O4 C18 C17 110.57(18) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O3 C26 C25 115.50(18) . . ?
O3 C26 C27 124.42(19) . . ?
C25 C26 C27 120.1(2) . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C17 C21 C22 111.65(17) . . ?
C17 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C17 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
O5 C16 O6 124.6(2) . . ?
O5 C16 C17 125.3(2) . . ?
O6 C16 C17 110.08(18) . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C18 C17 C21 112.36(18) . . ?
C18 C17 C16 108.08(17) . . ?
C21 C17 C16 111.05(18) . . ?
C18 C17 H17 108.4 . . ?
C21 C17 H17 108.4 . . ?
C16 C17 H17 108.4 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C27 C28 C23 121.7(2) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C22 C23 113.64(17) . . ?
N1 C22 C21 106.43(17) . . ?
C23 C22 C21 110.59(17) . . ?
N1 C22 H22 108.7 . . ?
C23 C22 H22 108.7 . . ?
C21 C22 H22 108.7 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C14 C15 109.8(2) . . ?
O6 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
O6 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O4 C19 C20 109.8(2) . . ?
O4 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
O4 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.044

