# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_comp9b_x3698fin
_database_code_depnum_ccdc_archive 'CCDC 2302227'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2023-10-19 deposited with the CCDC.	2023-11-10 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         'C30 H28 O4 P2 S2'
_chemical_formula_sum            'C30 H28 O4 P2 S2'
_chemical_formula_weight         578.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   7.43040(10)
_cell_length_b                   16.7705(3)
_cell_length_c                   22.5342(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2808.02(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    14382
_cell_measurement_theta_min      2.5690
_cell_measurement_theta_max      27.2710

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.339
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            39714
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.178
_diffrn_reflns_theta_max         27.712
_diffrn_reflns_theta_full        25.350
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6143
_reflns_number_gt                5439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_max     0.906
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    SHELXT-2018-2
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.6.8
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_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)+(0.0337P)²+0.7984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6143
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.73768(13) 0.16666(5) 0.97652(4) 0.0349(2) Uani 1 1 d . . . . .
S2 S 0.34219(13) 0.07566(5) 0.80290(4) 0.0354(2) Uani 1 1 d . . . . .
P1 P 0.75843(11) 0.26050(5) 0.92663(3) 0.02571(18) Uani 1 1 d . . . . .
P2 P 0.28119(10) 0.17696(5) 0.77223(3) 0.02460(18) Uani 1 1 d . . . . .
O1 O 0.6110(3) 0.44277(14) 0.87402(12) 0.0421(6) Uani 1 1 d . . . . .
O2 O 0.3483(3) 0.25268(13) 0.80631(10) 0.0291(5) Uani 1 1 d . . . . .
O3 O 0.0723(3) 0.19910(13) 0.76849(9) 0.0249(5) Uani 1 1 d . . . . .
O4 O 0.3484(3) 0.18940(13) 0.70597(9) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.8773(4) 0.36441(19) 0.85824(15) 0.0304(7) Uani 1 1 d . . . . .
C2 C 0.7702(5) 0.41549(19) 0.90463(16) 0.0344(8) Uani 1 1 d . . . . .
C3 C 0.7113(5) 0.3589(2) 0.95565(16) 0.0333(8) Uani 1 1 d . . . . .
C4 C 0.6384(4) 0.25877(18) 0.85587(13) 0.0234(6) Uani 1 1 d . . . . .
C5 C 0.7164(4) 0.33138(19) 0.82154(14) 0.0272(7) Uani 1 1 d . . . . .
C6 C 0.5942(5) 0.4036(2) 0.81799(18) 0.0344(8) Uani 1 1 d . . . . .
C7 C 0.9623(4) 0.2945(2) 0.89151(16) 0.0317(8) Uani 1 1 d . . . . .
C8 C 1.0097(6) 0.4111(3) 0.8202(2) 0.0438(10) Uani 1 1 d . . . . .
C9 C 0.8681(7) 0.4879(3) 0.9293(3) 0.0531(11) Uani 1 1 d . . . . .
C10 C 0.4364(4) 0.2537(2) 0.86391(14) 0.0271(7) Uani 1 1 d . . . . .
C11 C -0.0314(4) 0.17463(18) 0.71965(13) 0.0217(6) Uani 1 1 d . . . . .
C12 C -0.0040(4) 0.20981(17) 0.66574(14) 0.0220(6) Uani 1 1 d . . . . .
C13 C -0.1078(4) 0.18146(18) 0.61669(13) 0.0231(6) Uani 1 1 d . . . . .
C14 C -0.0728(5) 0.20540(19) 0.55740(14) 0.0277(7) Uani 1 1 d . . . . .
C15 C -0.1748(5) 0.1767(2) 0.51217(15) 0.0347(8) Uani 1 1 d . . . . .
C16 C -0.3168(6) 0.1236(2) 0.52300(17) 0.0405(9) Uani 1 1 d . . . . .
C17 C -0.3515(5) 0.0981(2) 0.57897(16) 0.0352(8) Uani 1 1 d . . . . .
C18 C -0.2461(4) 0.12469(17) 0.62734(13) 0.0255(6) Uani 1 1 d . . . . .
C19 C -0.2729(4) 0.09522(18) 0.68533(14) 0.0265(7) Uani 1 1 d . . . . .
C20 C -0.1650(4) 0.11759(18) 0.73037(14) 0.0240(6) Uani 1 1 d . . . . .
C21 C 0.3034(4) 0.26291(19) 0.67918(13) 0.0260(7) Uani 1 1 d . . . . .
C22 C 0.1320(4) 0.27488(18) 0.65982(13) 0.0233(7) Uani 1 1 d . . . . .
C23 C 0.0874(4) 0.35242(19) 0.63749(14) 0.0259(7) Uani 1 1 d . . . . .
C24 C -0.0886(5) 0.37436(19) 0.61995(15) 0.0283(7) Uani 1 1 d . . . . .
C25 C -0.1244(5) 0.4496(2) 0.59990(17) 0.0363(9) Uani 1 1 d . . . . .
C26 C 0.0108(6) 0.5075(2) 0.59654(17) 0.0399(9) Uani 1 1 d . . . . .
C27 C 0.1816(6) 0.4885(2) 0.61354(17) 0.0379(9) Uani 1 1 d . . . . .
C28 C 0.2248(5) 0.41163(18) 0.63465(14) 0.0296(7) Uani 1 1 d . . . . .
C29 C 0.4014(5) 0.3920(2) 0.65249(16) 0.0365(9) Uani 1 1 d . . . . .
C30 C 0.4407(5) 0.3194(2) 0.67496(15) 0.0327(8) Uani 1 1 d . . . . .
H3A H 0.798(5) 0.371(2) 0.9881(15) 0.032(9) Uiso 1 1 d . . . . .
H3B H 0.593(6) 0.367(2) 0.9649(16) 0.043(11) Uiso 1 1 d . . . . .
H4 H 0.681(5) 0.209(2) 0.8368(15) 0.033(9) Uiso 1 1 d . . . . .
H5 H 0.753(4) 0.3164(17) 0.7816(14) 0.020(7) Uiso 1 1 d . . . . .
H6A H 0.630(5) 0.435(2) 0.7898(17) 0.038(11) Uiso 1 1 d . . . . .
H6B H 0.476(5) 0.391(2) 0.8098(15) 0.029(9) Uiso 1 1 d . . . . .
H7A H 1.055(5) 0.312(2) 0.9205(17) 0.046(11) Uiso 1 1 d . . . . .
H7B H 1.011(4) 0.254(2) 0.8680(14) 0.024(8) Uiso 1 1 d . . . . .
H8A H 1.065(6) 0.374(3) 0.7900(19) 0.054(12) Uiso 1 1 d . . . . .
H8B H 0.961(5) 0.453(2) 0.7997(15) 0.021(9) Uiso 1 1 d . . . . .
H8C H 1.100(5) 0.425(2) 0.8524(16) 0.035(10) Uiso 1 1 d . . . . .
H9A H 0.801(6) 0.511(2) 0.960(2) 0.055(13) Uiso 1 1 d . . . . .
H9B H 0.885(6) 0.522(3) 0.8972(19) 0.050(13) Uiso 1 1 d . . . . .
H9C H 0.995(5) 0.4736(19) 0.9462(15) 0.028(9) Uiso 1 1 d . . . . .
H10A H 0.407(5) 0.202(2) 0.8864(15) 0.029(9) Uiso 1 1 d . . . . .
H10B H 0.388(5) 0.298(2) 0.8822(15) 0.029(9) Uiso 1 1 d . . . . .
H14 H 0.028(5) 0.2386(19) 0.5503(14) 0.025(9) Uiso 1 1 d . . . . .
H15 H -0.138(5) 0.192(2) 0.4731(17) 0.046(11) Uiso 1 1 d . . . . .
H16 H -0.384(5) 0.106(2) 0.4906(15) 0.032(9) Uiso 1 1 d . . . . .
H17 H -0.440(5) 0.065(2) 0.5856(16) 0.036(10) Uiso 1 1 d . . . . .
H19 H -0.365(5) 0.058(2) 0.6897(14) 0.029(9) Uiso 1 1 d . . . . .
H20 H -0.176(4) 0.0984(18) 0.7668(14) 0.021(8) Uiso 1 1 d . . . . .
H24 H -0.182(4) 0.3352(19) 0.6223(14) 0.025(8) Uiso 1 1 d . . . . .
H25 H -0.250(6) 0.460(2) 0.5882(15) 0.035(10) Uiso 1 1 d . . . . .
H26 H -0.017(5) 0.558(2) 0.5817(17) 0.045(11) Uiso 1 1 d . . . . .
H27 H 0.272(6) 0.523(2) 0.6139(17) 0.046(11) Uiso 1 1 d . . . . .
H29 H 0.486(6) 0.429(2) 0.6479(17) 0.049(12) Uiso 1 1 d . . . . .
H30 H 0.538(6) 0.311(2) 0.6892(16) 0.038(11) 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
S1 P1 1.9403(12) . ?
S2 P2 1.8892(12) . ?
P1 C7 1.802(4) . ?
P1 C3 1.809(3) . ?
P1 C4 1.827(3) . ?
P2 O2 1.565(2) . ?
P2 O4 1.588(2) . ?
P2 O3 1.598(2) . ?
O1 C6 1.429(5) . ?
O1 C2 1.443(4) . ?
O2 C10 1.454(4) . ?
O3 C11 1.405(3) . ?
O4 C21 1.413(4) . ?
C1 C8 1.521(5) . ?
C1 C7 1.528(5) . ?
C1 C5 1.556(5) . ?
C1 C2 1.569(5) . ?
C2 C9 1.522(5) . ?
C2 C3 1.554(5) . ?
C3 H3A 1.00(4) . ?
C3 H3B 0.92(4) . ?
C4 C10 1.514(4) . ?
C4 C5 1.555(4) . ?
C4 H4 0.99(3) . ?
C5 C6 1.516(5) . ?
C5 H5 0.97(3) . ?
C6 H6A 0.87(4) . ?
C6 H6B 0.92(4) . ?
C7 H7A 0.99(4) . ?
C7 H7B 0.93(3) . ?
C8 H8A 1.00(4) . ?
C8 H8B 0.92(3) . ?
C8 H8C 1.01(4) . ?
C9 H9A 0.93(5) . ?
C9 H9B 0.93(4) . ?
C9 H9C 1.04(4) . ?
C10 H10A 1.03(3) . ?
C10 H10B 0.93(4) . ?
C11 C12 1.366(4) . ?
C11 C20 1.400(4) . ?
C12 C13 1.429(4) . ?
C12 C22 1.493(4) . ?
C13 C14 1.419(4) . ?
C13 C18 1.421(4) . ?
C14 C15 1.359(5) . ?
C14 H14 0.95(3) . ?
C15 C16 1.402(5) . ?
C15 H15 0.96(4) . ?
C16 C17 1.356(5) . ?
C16 H16 0.93(4) . ?
C17 C18 1.414(5) . ?
C17 H17 0.88(4) . ?
C18 C19 1.411(4) . ?
C19 C20 1.347(4) . ?
C19 H19 0.93(4) . ?
C20 H20 0.89(3) . ?
C21 C22 1.361(4) . ?
C21 C30 1.396(5) . ?
C22 C23 1.433(4) . ?
C23 C24 1.415(5) . ?
C23 C28 1.426(4) . ?
C24 C25 1.366(5) . ?
C24 H24 0.96(3) . ?
C25 C26 1.399(6) . ?
C25 H25 0.98(4) . ?
C26 C27 1.363(6) . ?
C26 H26 0.93(4) . ?
C27 C28 1.411(5) . ?
C27 H27 0.88(4) . ?
C28 C29 1.411(5) . ?
C29 C30 1.350(6) . ?
C29 H29 0.88(4) . ?
C30 H30 0.80(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
C7 P1 C3 91.87(17) . . ?
C7 P1 C4 91.85(15) . . ?
C3 P1 C4 103.62(16) . . ?
C7 P1 S1 125.33(13) . . ?
C3 P1 S1 120.98(13) . . ?
C4 P1 S1 117.00(11) . . ?
O2 P2 O4 104.74(12) . . ?
O2 P2 O3 98.45(12) . . ?
O4 P2 O3 103.02(11) . . ?
O2 P2 S2 118.27(9) . . ?
O4 P2 S2 112.74(9) . . ?
O3 P2 S2 117.47(9) . . ?
C6 O1 C2 110.4(3) . . ?
C10 O2 P2 126.2(2) . . ?
C11 O3 P2 120.42(18) . . ?
C21 O4 P2 116.22(19) . . ?
C8 C1 C7 113.8(3) . . ?
C8 C1 C5 112.4(3) . . ?
C7 C1 C5 107.8(3) . . ?
C8 C1 C2 115.0(3) . . ?
C7 C1 C2 107.6(3) . . ?
C5 C1 C2 99.1(3) . . ?
O1 C2 C9 108.3(3) . . ?
O1 C2 C3 108.5(3) . . ?
C9 C2 C3 110.6(3) . . ?
O1 C2 C1 105.7(3) . . ?
C9 C2 C1 115.9(3) . . ?
C3 C2 C1 107.6(3) . . ?
C2 C3 P1 103.6(2) . . ?
C2 C3 H3A 104(2) . . ?
P1 C3 H3A 109(2) . . ?
C2 C3 H3B 110(2) . . ?
P1 C3 H3B 114(2) . . ?
H3A C3 H3B 115(3) . . ?
C10 C4 C5 118.2(3) . . ?
C10 C4 P1 112.4(2) . . ?
C5 C4 P1 103.9(2) . . ?
C10 C4 H4 109(2) . . ?
C5 C4 H4 109(2) . . ?
P1 C4 H4 104(2) . . ?
C6 C5 C4 115.4(3) . . ?
C6 C5 C1 101.8(3) . . ?
C4 C5 C1 107.5(3) . . ?
C6 C5 H5 109.0(18) . . ?
C4 C5 H5 111.2(17) . . ?
C1 C5 H5 111.6(19) . . ?
O1 C6 C5 105.5(3) . . ?
O1 C6 H6A 110(2) . . ?
C5 C6 H6A 110(3) . . ?
O1 C6 H6B 111(2) . . ?
C5 C6 H6B 113(2) . . ?
H6A C6 H6B 107(3) . . ?
C1 C7 P1 96.4(2) . . ?
C1 C7 H7A 113(2) . . ?
P1 C7 H7A 113(2) . . ?
C1 C7 H7B 116(2) . . ?
P1 C7 H7B 110(2) . . ?
H7A C7 H7B 109(3) . . ?
C1 C8 H8A 109(3) . . ?
C1 C8 H8B 115(2) . . ?
H8A C8 H8B 107(3) . . ?
C1 C8 H8C 98(2) . . ?
H8A C8 H8C 111(3) . . ?
H8B C8 H8C 117(3) . . ?
C2 C9 H9A 110(3) . . ?
C2 C9 H9B 105(3) . . ?
H9A C9 H9B 114(4) . . ?
C2 C9 H9C 112.4(19) . . ?
H9A C9 H9C 108(3) . . ?
H9B C9 H9C 108(4) . . ?
O2 C10 C4 109.9(3) . . ?
O2 C10 H10A 109.5(19) . . ?
C4 C10 H10A 109(2) . . ?
O2 C10 H10B 103(2) . . ?
C4 C10 H10B 113(2) . . ?
H10A C10 H10B 112(3) . . ?
C12 C11 C20 123.7(3) . . ?
C12 C11 O3 119.3(3) . . ?
C20 C11 O3 117.0(3) . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 C22 119.7(3) . . ?
C13 C12 C22 122.6(3) . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 C12 122.4(3) . . ?
C18 C13 C12 118.8(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 122(2) . . ?
C13 C14 H14 118(2) . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 116(2) . . ?
C16 C15 H15 123(2) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 122(2) . . ?
C15 C16 H16 118(2) . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 120(2) . . ?
C18 C17 H17 119(2) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 C13 119.6(3) . . ?
C17 C18 C13 118.8(3) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 123(2) . . ?
C18 C19 H19 116(2) . . ?
C19 C20 C11 118.9(3) . . ?
C19 C20 H20 123(2) . . ?
C11 C20 H20 118(2) . . ?
C22 C21 C30 124.2(3) . . ?
C22 C21 O4 119.2(3) . . ?
C30 C21 O4 116.6(3) . . ?
C21 C22 C23 117.6(3) . . ?
C21 C22 C12 119.8(3) . . ?
C23 C22 C12 122.5(3) . . ?
C24 C23 C28 117.9(3) . . ?
C24 C23 C22 123.2(3) . . ?
C28 C23 C22 118.8(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 120.7(19) . . ?
C23 C24 H24 118.5(19) . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 116(2) . . ?
C26 C25 H25 123(2) . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26 121(3) . . ?
C25 C26 H26 119(3) . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 124(3) . . ?
C28 C27 H27 115(3) . . ?
C27 C28 C29 121.4(3) . . ?
C27 C28 C23 119.2(3) . . ?
C29 C28 C23 119.4(3) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 121(3) . . ?
C28 C29 H29 117(3) . . ?
C29 C30 C21 118.6(3) . . ?
C29 C30 H30 121(3) . . ?
C21 C30 H30 120(3) . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.047

