# Electronic Supplementary Material (ESI) for ChemComm.
# 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_20220111_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2250056'
loop_
_audit_author_name
_audit_author_address
'Yuling Wu'
;Chengdu University of Traditional Chinese Medicine
China
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H34 O12 S'
_chemical_formula_weight         750.74

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.2300(4)
_cell_length_b                   7.3747(2)
_cell_length_c                   23.9590(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.251(2)
_cell_angle_gamma                90
_cell_volume                     1958.43(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      67.86

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            30569
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.738
_diffrn_reflns_theta_max         68.673
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             6931
_reflns_number_gt                5494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.922
_reflns_Friedel_fraction_full    0.930

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1534P)²+0.0106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.058(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6931
_refine_ls_number_parameters     579
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1785
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_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
O1I O 0.0855(7) 0.4924(14) 0.1549(3) 0.090(3) Uani 0.489(6) 1 d . . P A 1
C1 C -0.0310(15) 0.519(3) 0.1499(6) 0.112(5) Uani 0.489(6) 1 d . . P A 1
O2 O -0.0684(13) 0.670(3) 0.1367(10) 0.195(9) Uani 0.489(6) 1 d . . P A 1
C1H C -0.1045(10) 0.383(2) 0.1651(5) 0.088(3) Uani 0.489(6) 1 d . . P A 1
H1HA H -0.187443 0.415668 0.153083 0.105 Uiso 0.489(6) 1 calc R U P A 1
H1HB H -0.089591 0.368152 0.205380 0.105 Uiso 0.489(6) 1 calc R U P A 1
H1HC H -0.087520 0.271626 0.147247 0.13(6) Uiso 0.489(6) 1 calc R . P A 1
O1D O 0.2238(6) 0.8437(11) 0.1812(3) 0.082(2) Uani 0.511(6) 1 d . . P A 2
C01K C 0.1398(10) 0.9504(19) 0.1997(4) 0.085(3) Uani 0.511(6) 1 d . . P A 2
O01G O 0.0318(8) 0.9224(16) 0.1829(4) 0.106(3) Uani 0.511(6) 1 d . . P A 2
C01J C 0.1871(11) 1.0797(19) 0.2447(5) 0.090(3) Uani 0.511(6) 1 d . . P A 2
H02A H 0.132136 1.087840 0.271432 0.135 Uiso 0.511(6) 1 calc R U P A 2
H02B H 0.195774 1.196954 0.228410 0.135 Uiso 0.511(6) 1 calc R U P A 2
H02C H 0.264277 1.038684 0.263632 0.135 Uiso 0.511(6) 1 calc R U P A 2
S001 S 0.49150(12) 0.31115(19) 0.25765(5) 0.0760(4) Uani 1 1 d . . . . .
H1 H 0.988(8) 0.588(16) 0.472(4) 0.13(3) Uiso 1 1 d . . . . .
O002 O 0.5351(4) 0.1482(6) 0.13976(15) 0.0819(10) Uani 1 1 d . . . . .
H2 H 0.147(5) 0.741(8) 0.115(2) 0.091(19) Uiso 1 1 d D . . . .
O003 O 0.5840(3) 0.3910(6) 0.43268(14) 0.0840(10) Uani 1 1 d . . . . .
O004 O 0.3303(3) 0.4816(7) 0.18544(14) 0.0842(11) Uani 1 1 d . . . . .
H4 H 0.043(6) 0.328(12) 0.393(3) 0.102(19) Uiso 1 1 d . . . . .
O005 O 0.3210(4) 0.1196(8) 0.05699(16) 0.0998(14) Uani 1 1 d . . . . .
H5 H 0.579(5) 0.388(10) 0.518(3) 0.084(16) Uiso 1 1 d . . . . .
O006 O 0.6956(4) 0.5369(7) 0.23373(17) 0.0931(12) Uani 1 1 d . . . . .
H6 H 0.421(5) 0.255(10) 0.486(3) 0.092(18) Uiso 1 1 d . . . . .
O007 O 0.2135(3) 0.4673(7) 0.03384(15) 0.0954(13) Uani 1 1 d . . . . .
O008 O 0.5045(5) 0.8146(8) 0.40316(19) 0.1103(15) Uani 1 1 d . . . . .
C009 C 0.6469(4) 0.6084(8) 0.27026(18) 0.0688(12) Uani 1 1 d . . . . .
H9 H 0.500(4) 0.454(6) 0.1724(18) 0.047(10) Uiso 1 1 d . . . . .
C00A C 0.6921(4) 0.7818(8) 0.29585(17) 0.0696(12) Uani 1 1 d . . . . .
C00B C 0.4416(4) 0.3876(8) 0.1860(2) 0.0712(11) Uani 1 1 d . . . . .
O00C O 0.4419(5) 0.1688(10) -0.0074(2) 0.1221(18) Uani 1 1 d . . . . .
C00D C 0.6413(4) 0.8545(7) 0.34024(19) 0.0715(12) Uani 1 1 d . . . . .
C00E C 0.5435(4) 0.5149(7) 0.29065(17) 0.0651(11) Uani 1 1 d . . . . .
C00F C 0.5478(5) 0.7527(8) 0.36376(19) 0.0746(13) Uani 1 1 d . . . . .
C00G C 0.7614(5) 0.3808(8) 0.5036(2) 0.0762(12) Uani 1 1 d . . . . .
C00H C 0.2359(5) 0.5872(10) 0.3019(2) 0.0847(15) Uani 1 1 d . . . . .
H00H H 0.284493 0.648723 0.280254 0.102 Uiso 1 1 calc R U . . .
C00I C 0.3668(5) 0.0777(11) 0.0094(2) 0.0906(17) Uani 1 1 d . . . . .
C00J C 0.2119(5) 0.3933(9) 0.3824(2) 0.0800(13) Uani 1 1 d . . . . .
C00K C 0.5039(4) 0.5764(7) 0.33802(17) 0.0677(11) Uani 1 1 d . . . . .
C00L C 0.2892(5) 0.4838(8) 0.3497(2) 0.0748(12) Uani 1 1 d . . . . .
C00M C 0.3836(5) 0.2969(9) 0.4490(2) 0.0836(14) Uani 1 1 d . . . . .
C00N C 0.4223(5) 0.2250(9) 0.1470(2) 0.0790(14) Uani 1 1 d . . . . .
H00N H 0.373068 0.134018 0.162554 0.095 Uiso 1 1 calc R U . . .
C00O C 0.8177(6) 0.3517(9) 0.5584(3) 0.0872(16) Uani 1 1 d . . . . .
C00P C 0.2626(6) 0.3018(10) 0.4316(2) 0.0868(14) Uani 1 1 d . . . . .
C00Q C 0.1132(6) 0.5957(11) 0.2881(3) 0.0962(18) Uani 1 1 d . . . . .
H00Q H 0.079188 0.665721 0.257299 0.115 Uiso 1 1 calc R U . . .
C00R C 0.2511(5) 0.3975(12) 0.0901(2) 0.0945(19) Uani 1 1 d . . . . .
C00S C 0.4611(5) 0.3873(8) 0.4171(2) 0.0754(12) Uani 1 1 d . . . . .
C00T C 0.4173(5) 0.4764(8) 0.36775(19) 0.0722(12) Uani 1 1 d . . . . .
C00U C 0.6314(5) 0.3250(10) 0.4881(2) 0.0822(14) Uani 1 1 d . . . . .
C00V C 0.6799(6) 1.0245(10) 0.3624(3) 0.0926(16) Uani 1 1 d . . . . .
H00V H 0.645967 1.074488 0.391800 0.111 Uiso 1 1 calc R U . . .
C00W C 0.7834(5) 0.8757(10) 0.2752(3) 0.0870(16) Uani 1 1 d . . . . .
C00X C 0.2829(5) 0.5585(12) 0.1313(2) 0.0913(18) Uani 1 1 d . . . . .
C00Y C 0.3607(5) 0.2826(10) 0.0881(2) 0.0817(15) Uani 1 1 d . . . . .
C00Z C 0.8254(7) 0.4635(9) 0.4660(3) 0.0901(17) Uani 1 1 d . . . . .
O010 O 0.4898(8) -0.1213(11) 0.1737(4) 0.151(2) Uani 1 1 d . . . . .
O011 O 0.0214(5) 0.407(2) 0.0374(3) 0.221(6) Uani 1 1 d . . . . .
C012 C 0.9348(7) 0.4056(12) 0.5763(3) 0.1030(19) Uani 1 1 d . . . . .
H012 H 0.970082 0.388145 0.613715 0.124 Uiso 1 1 calc R U . . .
C013 C 0.9996(7) 0.4848(12) 0.5392(4) 0.106(2) Uani 1 1 d . . . . .
H013 H 1.079867 0.516506 0.550795 0.127 Uiso 1 1 calc R U . . .
C014 C 0.7678(7) 1.1168(11) 0.3405(3) 0.106(2) Uani 1 1 d . . . . .
H014 H 0.792454 1.230473 0.354742 0.128 Uiso 1 1 calc R U . . .
H14 H 0.819(5) 0.836(9) 0.247(2) 0.073(14) Uiso 1 1 d . . . . .
C015 C 0.9451(8) 0.5169(11) 0.4847(4) 0.104(2) Uani 1 1 d . . . . .
C016 C 0.5553(8) -0.0310(11) 0.1510(3) 0.103(2) Uani 1 1 d . . . . .
C017 C 0.0853(6) 0.4023(10) 0.3648(3) 0.0882(15) Uani 1 1 d . . . . .
H17 H 0.338(5) 0.652(9) 0.117(2) 0.072(14) Uiso 1 1 d . . . . .
C018 C 0.0365(6) 0.5005(12) 0.3194(3) 0.0969(18) Uani 1 1 d . . . . .
H018 H -0.046841 0.505646 0.308716 0.116 Uiso 1 1 calc R U . . .
H18 H 0.192(6) 0.323(13) 0.110(3) 0.11(2) Uiso 1 1 d . . . . .
C019 C 0.1745(7) 0.6689(17) 0.1403(3) 0.129(4) Uani 1 1 d D . . . .
H19 H 0.427(5) 0.352(9) 0.065(2) 0.085(16) Uiso 1 1 d . . . . .
C01A C 0.0960(6) 0.4520(15) 0.0107(3) 0.116(3) Uani 1 1 d . . . . .
C01B C 0.8201(6) 1.0414(12) 0.2975(3) 0.102(2) Uani 1 1 d . . . . .
H01D H 0.880829 1.103966 0.283473 0.122 Uiso 1 1 calc R U . . .
C01C C 0.3096(7) -0.0846(13) -0.0178(3) 0.112(2) Uani 1 1 d . . . . .
H01A H 0.252636 -0.131537 0.004435 0.167 Uiso 1 1 calc R U . . .
H01B H 0.268500 -0.054289 -0.054885 0.167 Uiso 1 1 calc R U . . .
H01C H 0.370062 -0.174536 -0.020703 0.167 Uiso 1 1 calc R U . . .
C01E C 0.0785(8) 0.5000(17) -0.0506(3) 0.129(3) Uani 1 1 d . . . . .
H01Z H 0.154843 0.531379 -0.061073 0.194 Uiso 1 1 calc R U . . .
H01E H 0.044854 0.398151 -0.072604 0.194 Uiso 1 1 calc R U . . .
H01F H 0.024503 0.601403 -0.057444 0.194 Uiso 1 1 calc R U . . .
C01F C 0.6669(9) -0.0893(14) 0.1303(4) 0.131(3) Uani 1 1 d . . . . .
H01G H 0.701633 0.012442 0.113773 0.196 Uiso 1 1 calc R U . . .
H01H H 0.723535 -0.135360 0.161346 0.196 Uiso 1 1 calc R U . . .
H01I H 0.647605 -0.182561 0.102367 0.196 Uiso 1 1 calc R U . . .
H20 H 0.787(5) 0.497(9) 0.432(2) 0.071(14) Uiso 1 1 d . . . . .
H21 H 0.221(6) 0.219(12) 0.454(3) 0.10(2) Uiso 1 1 d . . . . .
H27 H 0.778(6) 0.304(11) 0.580(3) 0.089(19) 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
O1I C1 1.309(16) . ?
O1I C019 1.711(15) . ?
C1 O2 1.22(2) . ?
C1 C1H 1.38(2) . ?
C1H H1HA 0.9600 . ?
C1H H1HB 0.9600 . ?
C1H H1HC 0.9600 . ?
O1D C01K 1.356(14) . ?
O1D C019 1.660(14) . ?
C01K O01G 1.233(14) . ?
C01K C01J 1.473(17) . ?
C01J H02A 0.9600 . ?
C01J H02B 0.9600 . ?
C01J H02C 0.9600 . ?
S001 C00E 1.754(5) . ?
S001 C00B 1.807(5) . ?
O002 C016 1.360(10) . ?
O002 C00N 1.424(7) . ?
O003 C00S 1.370(7) . ?
O003 C00U 1.434(6) . ?
O004 C00B 1.427(7) . ?
O004 C00X 1.437(7) . ?
O005 C00I 1.360(8) . ?
O005 C00Y 1.446(8) . ?
O006 C009 1.223(6) . ?
O007 C01A 1.351(7) . ?
O007 C00R 1.442(7) . ?
O008 C00F 1.218(6) . ?
C009 C00A 1.473(8) . ?
C009 C00E 1.498(6) . ?
C00A C00W 1.392(7) . ?
C00A C00D 1.393(7) . ?
C00B C00N 1.514(8) . ?
C00B H9 0.92(5) . ?
O00C C00I 1.198(8) . ?
C00D C00V 1.403(9) . ?
C00D C00F 1.475(7) . ?
C00E C00K 1.361(6) . ?
C00F C00K 1.488(8) . ?
C00G C00O 1.380(8) . ?
C00G C00Z 1.382(8) . ?
C00G C00U 1.504(8) . ?
C00H C00Q 1.366(9) . ?
C00H C00L 1.424(8) . ?
C00H H00H 0.9300 . ?
C00I C01C 1.461(10) . ?
C00J C00P 1.398(9) . ?
C00J C017 1.418(8) . ?
C00J C00L 1.426(7) . ?
C00K C00T 1.490(6) . ?
C00L C00T 1.435(7) . ?
C00M C00P 1.356(9) . ?
C00M C00S 1.415(7) . ?
C00M H6 0.96(7) . ?
C00N C00Y 1.530(7) . ?
C00N H00N 0.9800 . ?
C00O C012 1.374(10) . ?
C00O H27 0.82(7) . ?
C00P H21 0.98(8) . ?
C00Q C018 1.417(10) . ?
C00Q H00Q 0.9300 . ?
C00R C00Y 1.501(10) . ?
C00R C00X 1.549(11) . ?
C00R H18 1.03(8) . ?
C00S C00T 1.373(7) . ?
C00U H5 1.10(6) . ?
C00V C014 1.370(10) . ?
C00V H00V 0.9300 . ?
C00W C01B 1.370(11) . ?
C00W H14 0.88(6) . ?
C00X C019 1.508(10) . ?
C00X H17 1.03(6) . ?
C00Y H19 1.12(6) . ?
C00Z C015 1.403(11) . ?
C00Z H20 0.89(6) . ?
O010 C016 1.186(10) . ?
O011 C01A 1.179(9) . ?
C012 C013 1.366(11) . ?
C012 H012 0.9300 . ?
C013 C015 1.370(12) . ?
C013 H013 0.9300 . ?
C014 C01B 1.383(11) . ?
C014 H014 0.9300 . ?
C015 H1 0.81(11) . ?
C016 C01F 1.484(12) . ?
C017 C018 1.348(10) . ?
C017 H4 1.05(8) . ?
C018 H018 0.9300 . ?
C019 H2 0.825(14) . ?
C01A C01E 1.493(10) . ?
C01B H01D 0.9300 . ?
C01C H01A 0.9600 . ?
C01C H01B 0.9600 . ?
C01C H01C 0.9600 . ?
C01E H01Z 0.9600 . ?
C01E H01E 0.9600 . ?
C01E H01F 0.9600 . ?
C01F H01G 0.9600 . ?
C01F H01H 0.9600 . ?
C01F H01I 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
C1 O1I C019 118.5(11) . . ?
O2 C1 O1I 117.2(19) . . ?
O2 C1 C1H 122.4(15) . . ?
O1I C1 C1H 120.0(15) . . ?
C1 C1H H1HA 109.5 . . ?
C1 C1H H1HB 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
C1 C1H H1HC 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C01K O1D C019 117.4(7) . . ?
O01G C01K O1D 119.7(12) . . ?
O01G C01K C01J 124.6(11) . . ?
O1D C01K C01J 115.3(10) . . ?
C01K C01J H02A 109.5 . . ?
C01K C01J H02B 109.5 . . ?
H02A C01J H02B 109.5 . . ?
C01K C01J H02C 109.5 . . ?
H02A C01J H02C 109.5 . . ?
H02B C01J H02C 109.5 . . ?
C00E S001 C00B 101.0(2) . . ?
C016 O002 C00N 119.0(5) . . ?
C00S O003 C00U 116.9(4) . . ?
C00B O004 C00X 113.4(4) . . ?
C00I O005 C00Y 119.6(5) . . ?
C01A O007 C00R 118.3(5) . . ?
O006 C009 C00A 120.5(4) . . ?
O006 C009 C00E 119.6(5) . . ?
C00A C009 C00E 119.8(4) . . ?
C00W C00A C00D 119.7(5) . . ?
C00W C00A C009 120.6(5) . . ?
C00D C00A C009 119.7(4) . . ?
O004 C00B C00N 109.9(4) . . ?
O004 C00B S001 107.3(3) . . ?
C00N C00B S001 109.3(4) . . ?
O004 C00B H9 114(3) . . ?
C00N C00B H9 104(3) . . ?
S001 C00B H9 112(3) . . ?
C00A C00D C00V 119.5(5) . . ?
C00A C00D C00F 120.0(5) . . ?
C00V C00D C00F 120.4(5) . . ?
C00K C00E C009 119.5(5) . . ?
C00K C00E S001 122.1(4) . . ?
C009 C00E S001 117.8(3) . . ?
O008 C00F C00D 120.2(5) . . ?
O008 C00F C00K 120.1(5) . . ?
C00D C00F C00K 119.7(4) . . ?
C00O C00G C00Z 118.8(6) . . ?
C00O C00G C00U 118.1(5) . . ?
C00Z C00G C00U 123.1(5) . . ?
C00Q C00H C00L 119.9(5) . . ?
C00Q C00H H00H 120.1 . . ?
C00L C00H H00H 120.1 . . ?
O00C C00I O005 122.4(6) . . ?
O00C C00I C01C 126.4(6) . . ?
O005 C00I C01C 111.2(6) . . ?
C00P C00J C017 121.7(5) . . ?
C00P C00J C00L 119.2(5) . . ?
C017 C00J C00L 119.0(6) . . ?
C00E C00K C00F 120.4(4) . . ?
C00E C00K C00T 124.0(5) . . ?
C00F C00K C00T 115.6(4) . . ?
C00H C00L C00J 118.5(5) . . ?
C00H C00L C00T 122.3(4) . . ?
C00J C00L C00T 119.0(5) . . ?
C00P C00M C00S 119.6(5) . . ?
C00P C00M H6 124(4) . . ?
C00S C00M H6 115(4) . . ?
O002 C00N C00B 110.4(4) . . ?
O002 C00N C00Y 106.1(4) . . ?
C00B C00N C00Y 110.4(5) . . ?
O002 C00N H00N 110.0 . . ?
C00B C00N H00N 110.0 . . ?
C00Y C00N H00N 110.0 . . ?
C012 C00O C00G 121.4(6) . . ?
C012 C00O H27 121(5) . . ?
C00G C00O H27 118(5) . . ?
C00M C00P C00J 121.6(5) . . ?
C00M C00P H21 111(4) . . ?
C00J C00P H21 127(4) . . ?
C00H C00Q C018 121.6(6) . . ?
C00H C00Q H00Q 119.2 . . ?
C018 C00Q H00Q 119.2 . . ?
O007 C00R C00Y 106.8(4) . . ?
O007 C00R C00X 109.0(6) . . ?
C00Y C00R C00X 110.4(4) . . ?
O007 C00R H18 120(4) . . ?
C00Y C00R H18 108(5) . . ?
C00X C00R H18 103(5) . . ?
O003 C00S C00T 115.5(4) . . ?
O003 C00S C00M 122.8(5) . . ?
C00T C00S C00M 121.7(5) . . ?
C00S C00T C00L 118.8(4) . . ?
C00S C00T C00K 118.5(4) . . ?
C00L C00T C00K 122.4(4) . . ?
O003 C00U C00G 109.7(4) . . ?
O003 C00U H5 107(3) . . ?
C00G C00U H5 109(3) . . ?
C014 C00V C00D 119.9(6) . . ?
C014 C00V H00V 120.1 . . ?
C00D C00V H00V 120.1 . . ?
C01B C00W C00A 119.9(6) . . ?
C01B C00W H14 117(4) . . ?
C00A C00W H14 123(4) . . ?
O004 C00X C019 106.0(5) . . ?
O004 C00X C00R 106.6(6) . . ?
C019 C00X C00R 113.3(6) . . ?
O004 C00X H17 114(3) . . ?
C019 C00X H17 103(3) . . ?
C00R C00X H17 113(3) . . ?
O005 C00Y C00R 107.5(4) . . ?
O005 C00Y C00N 107.5(5) . . ?
C00R C00Y C00N 112.2(4) . . ?
O005 C00Y H19 108(3) . . ?
C00R C00Y H19 112(3) . . ?
C00N C00Y H19 110(3) . . ?
C00G C00Z C015 119.2(7) . . ?
C00G C00Z H20 119(4) . . ?
C015 C00Z H20 121(4) . . ?
C013 C012 C00O 120.3(7) . . ?
C013 C012 H012 119.9 . . ?
C00O C012 H012 119.9 . . ?
C012 C013 C015 119.4(7) . . ?
C012 C013 H013 120.3 . . ?
C015 C013 H013 120.3 . . ?
C00V C014 C01B 120.2(7) . . ?
C00V C014 H014 119.9 . . ?
C01B C014 H014 119.9 . . ?
C013 C015 C00Z 120.9(7) . . ?
C013 C015 H1 106(7) . . ?
C00Z C015 H1 131(7) . . ?
O010 C016 O002 122.7(8) . . ?
O010 C016 C01F 127.6(9) . . ?
O002 C016 C01F 109.7(7) . . ?
C018 C017 C00J 121.5(6) . . ?
C018 C017 H4 130(4) . . ?
C00J C017 H4 109(4) . . ?
C017 C018 C00Q 119.4(6) . . ?
C017 C018 H018 120.3 . . ?
C00Q C018 H018 120.3 . . ?
C00X C019 O1D 107.6(6) . . ?
C00X C019 O1I 97.5(8) . . ?
C00X C019 H2 118(5) . . ?
O1D C019 H2 89(5) . . ?
O1I C019 H2 118(5) . . ?
O011 C01A O007 122.2(6) . . ?
O011 C01A C01E 127.4(6) . . ?
O007 C01A C01E 110.4(6) . . ?
C00W C01B C014 120.8(6) . . ?
C00W C01B H01D 119.6 . . ?
C014 C01B H01D 119.6 . . ?
C00I C01C H01A 109.5 . . ?
C00I C01C H01B 109.5 . . ?
H01A C01C H01B 109.5 . . ?
C00I C01C H01C 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C01A C01E H01Z 109.5 . . ?
C01A C01E H01E 109.5 . . ?
H01Z C01E H01E 109.5 . . ?
C01A C01E H01F 109.5 . . ?
H01Z C01E H01F 109.5 . . ?
H01E C01E H01F 109.5 . . ?
C016 C01F H01G 109.5 . . ?
C016 C01F H01H 109.5 . . ?
H01G C01F H01H 109.5 . . ?
C016 C01F H01I 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.067



