# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2415289'
loop_
_audit_author_name
_audit_author_address
PEBT-NDS
;Lanzhou Institute of chemical physics
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 P2, 2(C5 H3 O3 S), H2 O'
_chemical_formula_sum            'C48 H42 O7 P2 S2'
_chemical_formula_weight         856.87
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2113(8)
_cell_length_b                   13.5991(11)
_cell_length_c                   17.3584(14)
_cell_angle_alpha                98.1760(10)
_cell_angle_beta                 93.1920(10)
_cell_angle_gamma                106.9500(10)
_cell_volume                     2047.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.266
_cell_measurement_theta_min      2.324
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0310 after correction.
The Ratio of minimum to maximum transmission is 0.8759.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14298
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.310
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7797
_reflns_number_total             10703
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+0.5501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C46(H46), C6(H6), C13(H13), C26(H26), C24(H24), C12(H12), C8(H8),
 C2(H2), C47(H47), C48(H48), C9(H9), C20(H20), C17(H17), C32(H32), C41(H41),
 C14(H14), C33(H33), C27(H27), C30(H30), C5(H5), C10(H10), C39(H39), C3(H3),
 C35(H35), C23(H23), C34(H34), C15(H15), C40(H40), C4(H4), C11(H11), C22(H22),
 C21(H21), C16(H16), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.15740(5) 0.20891(4) 0.61199(3) 0.03056(11) Uani 1 1 d . . . . .
P2 P 0.28811(5) 0.38707(4) 0.85035(3) 0.02994(11) Uani 1 1 d . . . . .
S2 S 0.79259(6) 0.98628(4) 0.82605(3) 0.04290(13) Uani 1 1 d . . . . .
S1 S 0.79634(7) 0.43539(5) 0.65679(3) 0.04918(14) Uani 1 1 d . . . . .
O4 O 0.81795(19) 0.89237(12) 0.78749(9) 0.0543(4) Uani 1 1 d . . . . .
O5 O 0.8978(2) 1.08030(13) 0.80850(9) 0.0633(5) Uani 1 1 d . . . . .
O6 O 0.63485(19) 0.98399(14) 0.81604(10) 0.0619(5) Uani 1 1 d . . . . .
O2 O 0.9080(2) 0.39467(14) 0.69105(10) 0.0624(5) Uani 1 1 d . . . . .
O1 O 0.6419(2) 0.36698(18) 0.65035(11) 0.0757(6) Uani 1 1 d . . . . .
C45 C 0.9855(2) 0.99649(13) 0.95881(10) 0.0315(4) Uani 1 1 d . . . . .
O3 O 0.8094(3) 0.53907(16) 0.69352(11) 0.0806(6) Uani 1 1 d . . . . .
C31 C 0.1987(2) 0.10370(14) 0.65004(10) 0.0325(4) Uani 1 1 d . . . . .
C18 C 0.4426(2) 0.33576(14) 0.86896(11) 0.0342(4) Uani 1 1 d . . . . .
C1 C 0.17977(19) 0.37958(14) 0.93238(10) 0.0318(4) Uani 1 1 d . . . . .
C38 C 0.1640(2) 0.30730(15) 0.76535(10) 0.0336(4) Uani 1 1 d . . . . .
H38A H 0.143754 0.234534 0.770442 0.040 Uiso 1 1 calc R U . . .
H38B H 0.067452 0.322499 0.764732 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3561(2) 0.51899(14) 0.83452(10) 0.0340(4) Uani 1 1 d . . . . .
C44 C 0.8355(2) 0.99100(14) 0.92795(11) 0.0349(4) Uani 1 1 d . . . . .
C37 C 0.2287(2) 0.32346(14) 0.68708(10) 0.0349(4) Uani 1 1 d . . . . .
H37A H 0.339106 0.341976 0.694935 0.042 Uiso 1 1 calc R U . . .
H37B H 0.202814 0.381233 0.669215 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2488(2) 0.23303(15) 0.52577(10) 0.0343(4) Uani 1 1 d . . . . .
O7 O 0.9798(2) 0.73837(17) 0.77038(16) 0.0854(6) Uani 1 1 d G . . . .
H7A H 0.917292 0.678679 0.752535 0.128 Uiso 1 1 d G U . . .
H7B H 0.923862 0.777504 0.780265 0.128 Uiso 1 1 d G U . . .
C36 C 0.3417(2) 0.12088(17) 0.68934(12) 0.0419(4) Uani 1 1 d . . . . .
H36 H 0.417307 0.184044 0.691209 0.050 Uiso 1 1 calc R U . . .
C46 C 1.1047(2) 0.99505(16) 0.91112(11) 0.0412(4) Uani 1 1 d . . . . .
H46 H 1.086513 0.990132 0.857259 0.049 Uiso 1 1 calc R U . . .
C19 C -0.0435(2) 0.17716(15) 0.58824(11) 0.0351(4) Uani 1 1 d . . . . .
C6 C 0.2014(2) 0.46677(16) 0.98909(11) 0.0402(4) Uani 1 1 d . . . . .
H6 H 0.264157 0.531303 0.981745 0.048 Uiso 1 1 calc R U . . .
C43 C 0.9865(2) 0.49985(16) 0.54017(11) 0.0406(4) Uani 1 1 d . . . . .
C13 C 0.5534(2) 0.34132(17) 0.81697(12) 0.0421(4) Uani 1 1 d . . . . .
H13 H 0.553429 0.378028 0.775672 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2720(2) 0.15065(17) 0.47662(11) 0.0412(4) Uani 1 1 d . . . . .
H26 H 0.254581 0.085889 0.492215 0.049 Uiso 1 1 calc R U . . .
C24 C -0.1408(2) 0.14382(17) 0.64427(13) 0.0440(5) Uani 1 1 d . . . . .
H24 H -0.100867 0.140116 0.693807 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5078(2) 0.57730(17) 0.85241(13) 0.0468(5) Uani 1 1 d . . . . .
H12 H 0.578501 0.547108 0.870822 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2501(2) 0.56491(16) 0.80752(12) 0.0414(4) Uani 1 1 d . . . . .
H8 H 0.148093 0.525839 0.795054 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0843(2) 0.28365(16) 0.94374(13) 0.0447(5) Uani 1 1 d . . . . .
H2 H 0.066816 0.225223 0.905308 0.054 Uiso 1 1 calc R U . . .
C47 C 1.2449(2) 1.00076(18) 0.94312(13) 0.0483(5) Uani 1 1 d . . . . .
H47 H 1.322057 0.999985 0.910879 0.058 Uiso 1 1 calc R U . . .
C42 C 0.8392(2) 0.44337(16) 0.55790(12) 0.0427(4) Uani 1 1 d . . . . .
C48 C 0.7243(2) 0.99221(17) 0.97629(12) 0.0440(5) Uani 1 1 d . . . . .
H48 H 0.627192 0.988327 0.955448 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2974(3) 0.66814(18) 0.79952(14) 0.0502(5) Uani 1 1 d . . . . .
H9 H 0.227089 0.699462 0.782432 0.060 Uiso 1 1 calc R U . . .
C20 C -0.1039(2) 0.18210(18) 0.51446(12) 0.0469(5) Uani 1 1 d . . . . .
H20 H -0.039722 0.204788 0.476839 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4465(2) 0.28394(17) 0.93209(13) 0.0472(5) Uani 1 1 d . . . . .
H17 H 0.373880 0.280690 0.967565 0.057 Uiso 1 1 calc R U . . .
C32 C 0.0887(2) 0.00767(16) 0.64478(13) 0.0441(5) Uani 1 1 d . . . . .
H32 H -0.006561 -0.004432 0.617753 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7261(3) 0.39310(19) 0.49956(14) 0.0539(6) Uani 1 1 d . . . . .
H41 H 0.629590 0.358043 0.511732 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6633(2) 0.29219(19) 0.82688(14) 0.0518(5) Uani 1 1 d . . . . .
H14 H 0.736102 0.294695 0.791570 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1203(3) -0.06983(18) 0.67956(15) 0.0545(6) Uani 1 1 d . . . . .
H33 H 0.047181 -0.134604 0.675312 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3213(3) 0.1656(2) 0.40387(12) 0.0530(6) Uani 1 1 d . . . . .
H27 H 0.336955 0.110431 0.370619 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2786(3) 0.32979(18) 0.50254(13) 0.0500(5) Uani 1 1 d . . . . .
H30 H 0.265218 0.385768 0.535745 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1295(3) 0.45733(19) 1.05644(12) 0.0508(5) Uani 1 1 d . . . . .
H5 H 0.142070 0.515989 1.094021 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4490(3) 0.72540(17) 0.81677(14) 0.0539(6) Uani 1 1 d . . . . .
H10 H 0.480489 0.795089 0.810703 0.065 Uiso 1 1 calc R U . . .
C39 C 0.8934(3) 0.44461(19) 0.40134(13) 0.0517(5) Uani 1 1 d . . . . .
H39 H 0.910055 0.442884 0.348878 0.062 Uiso 1 1 calc R U . . .
C3 C 0.0161(3) 0.27559(19) 1.01195(14) 0.0528(5) Uani 1 1 d . . . . .
H3 H -0.046340 0.211332 1.020061 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3708(3) 0.0435(2) 0.72567(13) 0.0530(6) Uani 1 1 d . . . . .
H35 H 0.465159 0.055337 0.753572 0.064 Uiso 1 1 calc R U . . .
C23 C -0.2955(3) 0.1165(2) 0.62608(16) 0.0578(6) Uani 1 1 d . . . . .
H23 H -0.360471 0.095165 0.663699 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2604(3) -0.0509(2) 0.72054(14) 0.0558(6) Uani 1 1 d . . . . .
H34 H 0.280615 -0.102649 0.745103 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6654(3) 0.23986(19) 0.88845(17) 0.0583(6) Uani 1 1 d . . . . .
H15 H 0.738681 0.205990 0.894320 0.070 Uiso 1 1 calc R U . . .
C40 C 0.7546(3) 0.3939(2) 0.42090(14) 0.0614(6) Uani 1 1 d . . . . .
H40 H 0.676416 0.358928 0.381553 0.074 Uiso 1 1 calc R U . . .
C4 C 0.0398(3) 0.3624(2) 1.06826(13) 0.0512(5) Uani 1 1 d . . . . .
H4 H -0.005446 0.356283 1.114641 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5538(3) 0.68063(18) 0.84279(16) 0.0574(6) Uani 1 1 d . . . . .
H11 H 0.655924 0.719832 0.853976 0.069 Uiso 1 1 calc R U . . .
C22 C -0.3554(3) 0.1204(2) 0.55294(17) 0.0635(7) Uani 1 1 d . . . . .
H22 H -0.460590 0.100952 0.540979 0.076 Uiso 1 1 calc R U . . .
C21 C -0.2607(3) 0.1529(2) 0.49738(15) 0.0627(7) Uani 1 1 d . . . . .
H21 H -0.301994 0.155349 0.447838 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5600(3) 0.2370(2) 0.94163(17) 0.0602(6) Uani 1 1 d . . . . .
H16 H 0.564712 0.203466 0.984363 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3470(3) 0.2600(2) 0.38084(13) 0.0554(6) Uani 1 1 d . . . . .
H28 H 0.377622 0.268490 0.331420 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3283(3) 0.3429(2) 0.42987(15) 0.0596(6) Uani 1 1 d . . . . .
H29 H 0.348981 0.407811 0.414266 0.072 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
P1 C31 1.7850(18) . ?
P1 C37 1.8132(18) . ?
P1 C25 1.7820(19) . ?
P1 C19 1.7832(18) . ?
P2 C18 1.7911(18) . ?
P2 C1 1.7816(18) . ?
P2 C38 1.8150(17) . ?
P2 C7 1.7861(19) . ?
S2 O4 1.4428(16) . ?
S2 O5 1.4450(17) . ?
S2 O6 1.4444(17) . ?
S2 C44 1.7789(18) . ?
S1 O2 1.4409(16) . ?
S1 O1 1.4435(19) . ?
S1 O3 1.430(2) . ?
S1 C42 1.794(2) . ?
C45 C45 1.425(3) 2_777 ?
C45 C44 1.431(2) . ?
C45 C46 1.414(3) . ?
C31 C36 1.389(3) . ?
C31 C32 1.388(3) . ?
C18 C13 1.392(3) . ?
C18 C17 1.389(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.392(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.532(2) . ?
C7 C12 1.384(3) . ?
C7 C8 1.397(3) . ?
C44 C48 1.362(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C25 C26 1.384(3) . ?
C25 C30 1.386(3) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?
C36 H36 0.9300 . ?
C36 C35 1.383(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.354(3) . ?
C19 C24 1.393(3) . ?
C19 C20 1.386(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(3) . ?
C43 C43 1.431(4) 2_766 ?
C43 C42 1.425(3) . ?
C43 C39 1.412(3) 2_766 ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.370(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.396(3) 2_777 ?
C42 C41 1.360(3) . ?
C48 H48 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.406(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.358(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.383(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.351(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.373(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.370(4) . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.373(4) . ?
C40 H40 0.9300 . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.370(4) . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.372(4) . ?
C29 H29 0.9300 . ?

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
C31 P1 C37 107.06(8) . . ?
C25 P1 C31 111.33(9) . . ?
C25 P1 C37 109.28(9) . . ?
C25 P1 C19 108.47(9) . . ?
C19 P1 C31 109.26(9) . . ?
C19 P1 C37 111.45(9) . . ?
C18 P2 C38 109.55(9) . . ?
C1 P2 C18 108.24(9) . . ?
C1 P2 C38 107.87(8) . . ?
C1 P2 C7 110.04(9) . . ?
C7 P2 C18 111.37(9) . . ?
C7 P2 C38 109.69(9) . . ?
O4 S2 O5 113.24(11) . . ?
O4 S2 O6 112.83(10) . . ?
O4 S2 C44 106.10(9) . . ?
O5 S2 C44 104.56(9) . . ?
O6 S2 O5 113.42(11) . . ?
O6 S2 C44 105.74(10) . . ?
O2 S1 O1 113.89(12) . . ?
O2 S1 C42 105.78(10) . . ?
O1 S1 C42 105.18(11) . . ?
O3 S1 O2 112.57(13) . . ?
O3 S1 O1 112.15(14) . . ?
O3 S1 C42 106.49(11) . . ?
C45 C45 C44 118.0(2) 2_777 . ?
C46 C45 C45 119.2(2) . 2_777 ?
C46 C45 C44 122.82(16) . . ?
C36 C31 P1 118.81(15) . . ?
C32 C31 P1 121.33(14) . . ?
C32 C31 C36 119.77(18) . . ?
C13 C18 P2 119.94(15) . . ?
C17 C18 P2 120.17(15) . . ?
C17 C18 C13 119.74(18) . . ?
C6 C1 P2 120.29(14) . . ?
C6 C1 C2 119.58(17) . . ?
C2 C1 P2 119.82(14) . . ?
P2 C38 H38A 108.7 . . ?
P2 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C37 C38 P2 114.32(12) . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C12 C7 P2 121.70(15) . . ?
C12 C7 C8 119.97(18) . . ?
C8 C7 P2 118.23(15) . . ?
C45 C44 S2 120.52(14) . . ?
C48 C44 S2 118.82(15) . . ?
C48 C44 C45 120.63(17) . . ?
P1 C37 H37A 109.0 . . ?
P1 C37 H37B 109.0 . . ?
C38 C37 P1 112.93(13) . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C26 C25 P1 119.18(15) . . ?
C30 C25 P1 120.61(16) . . ?
C30 C25 C26 119.69(18) . . ?
H7A O7 H7B 104.5 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.64(18) . . ?
C47 C46 H46 119.7 . . ?
C24 C19 P1 119.10(14) . . ?
C20 C19 P1 121.06(16) . . ?
C20 C19 C24 119.81(18) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.70(19) . . ?
C5 C6 H6 120.2 . . ?
C42 C43 C43 118.5(2) . 2_766 ?
C39 C43 C43 118.8(2) 2_766 2_766 ?
C39 C43 C42 122.66(19) 2_766 . ?
C18 C13 H13 120.1 . . ?
C14 C13 C18 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.7(2) . . ?
C11 C12 H12 120.2 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.53(19) . . ?
C9 C8 H8 120.2 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.77(19) . . ?
C3 C2 H2 120.1 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.08(19) . 2_777 ?
C48 C47 H47 119.5 2_777 . ?
C43 C42 S1 121.73(15) . . ?
C41 C42 S1 117.76(18) . . ?
C41 C42 C43 120.5(2) . . ?
C44 C48 C47 120.47(19) . 2_777 ?
C44 C48 H48 119.8 . . ?
C47 C48 H48 119.8 2_777 . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.4 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.2 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.9(2) . . ?
C29 C30 H30 120.1 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C43 C39 H39 119.7 2_766 . ?
C40 C39 C43 120.6(2) . 2_766 ?
C40 C39 H39 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.3(2) . . ?
C39 C40 H40 119.4 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2415291'
loop_
_audit_author_name
_audit_author_address
PBBT-PTS
;Lanzhou Institute of chemical physics
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H38 P2, 0.5(C16 H6 O12 S4), 2(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C50 H55 O11 P2 S2'
_chemical_formula_weight         958.00
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4375(15)
_cell_length_b                   19.787(2)
_cell_length_c                   18.4255(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.827(2)
_cell_angle_gamma                90
_cell_volume                     4689.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.017
_cell_measurement_theta_min      2.213
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1298 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.8132.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.547
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8934
_reflns_number_total             10711
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10711
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+2.9471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O10-C50 \\sim O10A-C50A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10 \\sim C50 \\sim O10A \\sim C50A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O10A \\sim C50A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Others
 Sof(O10A)=Sof(H10B)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(O10)=Sof(H10A)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(1)
5.a Riding coordinates:
 C50(H50A,H50B,H50C), C50A(H50D,H50E,H50F)
5.b Free rotating group:
 O11(H11A,H11B), O9(H9A,H9B), O7(H7A,H7B)
5.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B), C21(H21A,H21B), C19(H19A,H19B)
5.d Aromatic/amide H refined with riding coordinates:
 C48(H48), C47(H47), C42(H42), C18(H18), C6(H6), C12(H12), C17(H17), C8(H8),
 C28(H28), C2(H2), C15(H15), C36(H36), C40(H40), C14(H14), C27(H27), C38(H38),
 C37(H37), C26(H26), C16(H16), C30(H30), C3(H3), C4(H4), C11(H11), C24(H24),
 C39(H39), C9(H9), C34(H34), C5(H5), C31(H31), C32(H32), C25(H25), C10(H10),
 C33(H33)
5.e Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C)
5.f Idealised tetrahedral OH refined as rotating group:
 O8(H8A), O10(H10A), O10A(H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31544(3) 0.38941(2) 0.03197(2) 0.01967(10) Uani 1 1 d . . . . .
S2 S 0.19480(3) 0.51310(2) 0.25481(2) 0.02230(10) Uani 1 1 d . . . . .
P2 P 0.31240(3) 0.64866(2) -0.03393(3) 0.02033(10) Uani 1 1 d . . . . .
P1 P 0.56869(3) 0.62024(2) 0.28811(2) 0.02066(10) Uani 1 1 d . . . . .
O1 O 0.26404(10) 0.32556(6) 0.00686(7) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.34569(10) 0.42525(6) -0.02736(8) 0.0264(3) Uani 1 1 d . . . . .
O3 O 0.40112(10) 0.38331(7) 0.10133(8) 0.0272(3) Uani 1 1 d . . . . .
O11 O 0.62612(11) 1.00101(8) 0.06976(8) 0.0347(3) Uani 1 1 d G . . . .
H11A H 0.613911 0.999051 0.021867 0.052 Uiso 1 1 d G U . . .
H11B H 0.567840 1.010852 0.076379 0.052 Uiso 1 1 d G U . . .
O6 O 0.17220(11) 0.58507(7) 0.25704(7) 0.0305(3) Uani 1 1 d . . . . .
O5 O 0.12820(11) 0.47186(7) 0.28627(8) 0.0320(3) Uani 1 1 d . . . . .
O4 O 0.30438(11) 0.49873(8) 0.28591(8) 0.0360(3) Uani 1 1 d . . . . .
O9 O 0.42576(12) 1.02371(9) 0.08924(9) 0.0385(3) Uani 1 1 d G . . . .
H9A H 0.415924 1.003338 0.127143 0.058 Uiso 1 1 d G U . . .
H9B H 0.401035 1.063040 0.090778 0.058 Uiso 1 1 d G U . . .
C46 C 0.06635(13) 0.50783(8) 0.10515(9) 0.0184(3) Uani 1 1 d . . . . .
C44 C 0.12756(12) 0.45910(8) 0.00208(9) 0.0178(3) Uani 1 1 d . . . . .
C43 C 0.22014(12) 0.44024(8) 0.05670(10) 0.0189(3) Uani 1 1 d . . . . .
C48 C -0.10742(13) 0.55471(8) 0.07729(10) 0.0204(3) Uani 1 1 d . . . . .
H48 H -0.159031 0.575138 0.094114 0.024 Uiso 1 1 calc R U . . .
C47 C -0.01623(13) 0.53904(9) 0.12821(10) 0.0210(3) Uani 1 1 d . . . . .
H47 H -0.006477 0.548590 0.179223 0.025 Uiso 1 1 calc R U . . .
C45 C 0.04885(12) 0.49213(8) 0.02694(9) 0.0172(3) Uani 1 1 d . . . . .
C41 C 0.16304(13) 0.49159(8) 0.15659(9) 0.0195(3) Uani 1 1 d . . . . .
C42 C 0.23766(13) 0.45708(8) 0.13223(10) 0.0205(3) Uani 1 1 d . . . . .
H42 H 0.300248 0.445138 0.167227 0.025 Uiso 1 1 calc R U . . .
C13 C 0.68916(13) 0.64033(9) 0.26966(10) 0.0222(3) Uani 1 1 d . . . . .
O7 O 0.5754(2) 0.73584(11) -0.18476(13) 0.0754(7) Uani 1 1 d G . . . .
H7A H 0.591960 0.700328 -0.157891 0.113 Uiso 1 1 d G U . . .
H7B H 0.602818 0.767880 -0.154936 0.113 Uiso 1 1 d G U . . .
C22 C 0.39191(14) 0.58323(9) 0.02192(10) 0.0235(4) Uani 1 1 d . . . . .
H22A H 0.357649 0.540089 0.007425 0.028 Uiso 1 1 calc R U . . .
H22B H 0.457590 0.581795 0.009956 0.028 Uiso 1 1 calc R U . . .
C7 C 0.48028(14) 0.69025(9) 0.26369(10) 0.0227(3) Uani 1 1 d . . . . .
C29 C 0.29106(14) 0.62696(9) -0.13166(10) 0.0230(3) Uani 1 1 d . . . . .
C20 C 0.49888(14) 0.54344(9) 0.15073(10) 0.0250(4) Uani 1 1 d . . . . .
H20A H 0.563712 0.555237 0.140701 0.030 Uiso 1 1 calc R U . . .
H20B H 0.480570 0.497938 0.132016 0.030 Uiso 1 1 calc R U . . .
C1 C 0.59019(14) 0.60162(9) 0.38685(10) 0.0236(4) Uani 1 1 d . . . . .
C35 C 0.18847(14) 0.65750(9) -0.01635(11) 0.0241(4) Uani 1 1 d . . . . .
C21 C 0.41405(14) 0.59205(9) 0.10748(10) 0.0244(4) Uani 1 1 d . . . . .
H21A H 0.350925 0.583772 0.121552 0.029 Uiso 1 1 calc R U . . .
H21B H 0.435846 0.638180 0.121319 0.029 Uiso 1 1 calc R U . . .
C18 C 0.68943(15) 0.66115(9) 0.19676(10) 0.0267(4) Uani 1 1 d . . . . .
H18 H 0.626944 0.667046 0.158983 0.032 Uiso 1 1 calc R U . . .
C6 C 0.63874(16) 0.54135(11) 0.41663(11) 0.0319(4) Uani 1 1 d . . . . .
H6 H 0.659358 0.510870 0.385358 0.038 Uiso 1 1 calc R U . . .
C12 C 0.37774(15) 0.68030(10) 0.26426(11) 0.0284(4) Uani 1 1 d . . . . .
H12 H 0.355864 0.637875 0.275103 0.034 Uiso 1 1 calc R U . . .
C23 C 0.38109(14) 0.72701(9) -0.00986(10) 0.0219(3) Uani 1 1 d . . . . .
C19 C 0.51529(14) 0.54443(9) 0.23660(10) 0.0247(4) Uani 1 1 d . . . . .
H19A H 0.560843 0.507101 0.258582 0.030 Uiso 1 1 calc R U . . .
H19B H 0.448706 0.535650 0.245393 0.030 Uiso 1 1 calc R U . . .
C17 C 0.78244(16) 0.67282(10) 0.18133(11) 0.0302(4) Uani 1 1 d . . . . .
H17 H 0.782727 0.686660 0.133156 0.036 Uiso 1 1 calc R U . . .
C8 C 0.51273(16) 0.75365(10) 0.24756(11) 0.0281(4) Uani 1 1 d . . . . .
H8 H 0.581271 0.760466 0.247713 0.034 Uiso 1 1 calc R U . . .
C28 C 0.33432(15) 0.78432(9) 0.00895(11) 0.0271(4) Uani 1 1 d . . . . .
H28 H 0.264113 0.783763 0.006182 0.032 Uiso 1 1 calc R U . . .
C2 C 0.56124(16) 0.64734(10) 0.43431(11) 0.0289(4) Uani 1 1 d . . . . .
H2 H 0.529881 0.687998 0.414985 0.035 Uiso 1 1 calc R U . . .
C15 C 0.87578(15) 0.64349(10) 0.30936(12) 0.0311(4) Uani 1 1 d . . . . .
H15 H 0.938542 0.637661 0.346879 0.037 Uiso 1 1 calc R U . . .
C36 C 0.09684(15) 0.65353(9) -0.07582(11) 0.0274(4) Uani 1 1 d . . . . .
H36 H 0.099154 0.642191 -0.124291 0.033 Uiso 1 1 calc R U . . .
C40 C 0.18382(15) 0.67423(10) 0.05643(11) 0.0300(4) Uani 1 1 d . . . . .
H40 H 0.244650 0.677043 0.096397 0.036 Uiso 1 1 calc R U . . .
C14 C 0.78265(14) 0.63163(9) 0.32567(11) 0.0254(4) Uani 1 1 d . . . . .
H14 H 0.783005 0.617889 0.374011 0.030 Uiso 1 1 calc R U . . .
C27 C 0.39264(17) 0.84236(10) 0.03186(12) 0.0324(4) Uani 1 1 d . . . . .
H27 H 0.361405 0.880702 0.044686 0.039 Uiso 1 1 calc R U . . .
C38 C -0.00168(15) 0.68346(10) 0.00944(13) 0.0342(5) Uani 1 1 d . . . . .
H38 H -0.065246 0.692804 0.017888 0.041 Uiso 1 1 calc R U . . .
C37 C 0.00184(15) 0.66656(10) -0.06252(13) 0.0333(4) Uani 1 1 d . . . . .
H37 H -0.059377 0.663886 -0.102148 0.040 Uiso 1 1 calc R U . . .
C26 C 0.49635(17) 0.84368(10) 0.03578(12) 0.0338(4) Uani 1 1 d . . . . .
H26 H 0.535167 0.882709 0.051532 0.041 Uiso 1 1 calc R U . . .
C16 C 0.87554(16) 0.66389(10) 0.23773(12) 0.0330(4) Uani 1 1 d . . . . .
H16 H 0.938186 0.671700 0.227190 0.040 Uiso 1 1 calc R U . . .
C30 C 0.25558(17) 0.56195(10) -0.15483(12) 0.0347(5) Uani 1 1 d . . . . .
H30 H 0.250002 0.530040 -0.119152 0.042 Uiso 1 1 calc R U . . .
C3 C 0.57925(17) 0.63221(11) 0.51081(12) 0.0358(5) Uani 1 1 d . . . . .
H3 H 0.559606 0.662686 0.542556 0.043 Uiso 1 1 calc R U . . .
C4 C 0.62617(17) 0.57207(12) 0.53953(12) 0.0383(5) Uani 1 1 d . . . . .
H4 H 0.637633 0.561868 0.590570 0.046 Uiso 1 1 calc R U . . .
C11 C 0.30866(16) 0.73407(11) 0.24855(12) 0.0353(5) Uani 1 1 d . . . . .
H11 H 0.240360 0.727854 0.249293 0.042 Uiso 1 1 calc R U . . .
C24 C 0.48585(16) 0.72880(10) -0.00645(14) 0.0359(5) Uani 1 1 d . . . . .
H24 H 0.517398 0.690714 -0.019521 0.043 Uiso 1 1 calc R U . . .
O8 O -0.0046(3) 0.80505(12) 0.16945(14) 0.0901(8) Uani 1 1 d . . . . .
H8A H 0.022250 0.784070 0.208619 0.135 Uiso 1 1 calc R U . . .
C39 C 0.08867(17) 0.68657(11) 0.06893(13) 0.0348(4) Uani 1 1 d . . . . .
H39 H 0.085581 0.696974 0.117457 0.042 Uiso 1 1 calc R U . . .
C9 C 0.44235(18) 0.80681(10) 0.23120(12) 0.0354(5) Uani 1 1 d . . . . .
H9 H 0.463584 0.849235 0.219799 0.042 Uiso 1 1 calc R U . . .
C34 C 0.30311(18) 0.67365(10) -0.18429(11) 0.0335(4) Uani 1 1 d . . . . .
H34 H 0.328271 0.716704 -0.168923 0.040 Uiso 1 1 calc R U . . .
C5 C 0.65621(17) 0.52694(12) 0.49266(12) 0.0380(5) Uani 1 1 d . . . . .
H5 H 0.688384 0.486613 0.512396 0.046 Uiso 1 1 calc R U . . .
C31 C 0.22876(18) 0.54501(11) -0.23070(13) 0.0388(5) Uani 1 1 d . . . . .
H31 H 0.203624 0.501999 -0.246330 0.047 Uiso 1 1 calc R U . . .
C32 C 0.23935(18) 0.59222(12) -0.28357(12) 0.0383(5) Uani 1 1 d . . . . .
H32 H 0.220806 0.580978 -0.334749 0.046 Uiso 1 1 calc R U . . .
C25 C 0.54294(17) 0.78687(11) 0.01625(15) 0.0413(5) Uani 1 1 d . . . . .
H25 H 0.612951 0.787893 0.018452 0.050 Uiso 1 1 calc R U . . .
C10 C 0.34114(18) 0.79687(11) 0.23180(12) 0.0387(5) Uani 1 1 d . . . . .
H10 H 0.294352 0.832686 0.220859 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2772(2) 0.65562(12) -0.26042(12) 0.0436(6) Uani 1 1 d . . . . .
H33 H 0.285645 0.686750 -0.296001 0.052 Uiso 1 1 calc R U . . .
C49 C 0.0063(3) 0.87360(15) 0.18381(19) 0.0690(9) Uani 1 1 d . . . . .
H49A H -0.033127 0.898138 0.139954 0.104 Uiso 1 1 calc R U . . .
H49B H 0.078343 0.885816 0.195252 0.104 Uiso 1 1 calc R U . . .
H49C H -0.018722 0.884482 0.226198 0.104 Uiso 1 1 calc R U . . .
O10 O 0.17350(15) 0.64529(9) 0.38992(10) 0.0392(5) Uani 0.855(4) 1 d D U P A 1
H10A H 0.174798 0.629714 0.348965 0.059 Uiso 0.855(4) 1 calc R U P A 1
C50 C 0.2790(3) 0.6642(2) 0.4342(2) 0.0682(10) Uani 0.855(4) 1 d D U P A 1
H50A H 0.319642 0.675854 0.400855 0.102 Uiso 0.855(4) 1 d R U P A 1
H50B H 0.275502 0.702344 0.465555 0.102 Uiso 0.855(4) 1 d R U P A 1
H50C H 0.310852 0.626844 0.465555 0.102 Uiso 0.855(4) 1 d R U P A 1
O10A O 0.3131(7) 0.6913(4) 0.5289(5) 0.028(2) Uani 0.145(4) 1 d D U P A 2
H10B H 0.354273 0.712722 0.512531 0.042 Uiso 0.145(4) 1 calc R U P A 2
C50A C 0.2479(19) 0.6500(11) 0.4687(15) 0.076(4) Uani 0.145(4) 1 d D U P A 2
H50D H 0.190996 0.667730 0.428859 0.114 Uiso 0.145(4) 1 d R U P A 2
H50E H 0.221236 0.623670 0.502729 0.114 Uiso 0.145(4) 1 d R U P A 2
H50F H 0.290456 0.621970 0.447349 0.114 Uiso 0.145(4) 1 d R U P A 2


_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 1.4500(13) . ?
S1 O2 1.4561(13) . ?
S1 O3 1.4565(13) . ?
S1 C43 1.7880(16) . ?
S2 O6 1.4592(14) . ?
S2 O5 1.4502(14) . ?
S2 O4 1.4453(14) . ?
S2 C41 1.7865(17) . ?
P2 C22 1.7999(18) . ?
P2 C29 1.7916(18) . ?
P2 C35 1.7948(18) . ?
P2 C23 1.7932(18) . ?
P1 C13 1.7925(18) . ?
P1 C7 1.7953(18) . ?
P1 C1 1.7958(18) . ?
P1 C19 1.8087(18) . ?
O11 H11A 0.8504 . ?
O11 H11B 0.8494 . ?
O9 H9A 0.8493 . ?
O9 H9B 0.8498 . ?
C46 C47 1.438(2) . ?
C46 C45 1.426(2) . ?
C46 C41 1.406(2) . ?
C44 C43 1.405(2) . ?
C44 C48 1.434(2) 3_565 ?
C44 C45 1.427(2) . ?
C43 C42 1.383(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.346(2) . ?
C47 H47 0.9300 . ?
C45 C45 1.432(3) 3_565 ?
C41 C42 1.391(2) . ?
C42 H42 0.9300 . ?
C13 C18 1.406(3) . ?
C13 C14 1.387(2) . ?
O7 H7A 0.8512 . ?
O7 H7B 0.8498 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.527(2) . ?
C7 C12 1.395(3) . ?
C7 C8 1.388(3) . ?
C29 C30 1.395(3) . ?
C29 C34 1.382(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.528(2) . ?
C20 C19 1.533(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.390(3) . ?
C35 C36 1.394(3) . ?
C35 C40 1.400(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.379(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(3) . ?
C23 C28 1.388(2) . ?
C23 C24 1.391(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C16 1.387(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.389(3) . ?
C15 C16 1.379(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(3) . ?
C14 H14 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.375(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.381(3) . ?
C38 C39 1.382(3) . ?
C37 H37 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.384(3) . ?
C16 H16 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.380(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.381(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
O8 H8A 0.8200 . ?
O8 C49 1.382(4) . ?
C39 H39 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.377(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.390(3) . ?
C5 H5 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.386(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(3) . ?
C25 H25 0.9300 . ?
C10 H10 0.9300 . ?
C33 H33 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O10 H10A 0.8200 . ?
O10 C50 1.465(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9598 . ?
C50 H50C 0.9600 . ?
O10A H10B 0.8200 . ?
O10A C50A 1.450(17) . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9599 . ?
C50A H50F 0.9602 . ?

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 O2 113.30(8) . . ?
O1 S1 O3 112.97(8) . . ?
O1 S1 C43 105.15(8) . . ?
O2 S1 O3 112.18(8) . . ?
O2 S1 C43 107.07(8) . . ?
O3 S1 C43 105.40(8) . . ?
O6 S2 C41 105.69(8) . . ?
O5 S2 O6 112.36(8) . . ?
O5 S2 C41 106.07(8) . . ?
O4 S2 O6 112.18(9) . . ?
O4 S2 O5 113.99(9) . . ?
O4 S2 C41 105.77(8) . . ?
C29 P2 C22 107.35(8) . . ?
C29 P2 C35 108.53(9) . . ?
C29 P2 C23 112.15(8) . . ?
C35 P2 C22 113.28(9) . . ?
C23 P2 C22 107.61(8) . . ?
C23 P2 C35 108.00(8) . . ?
C13 P1 C7 110.47(8) . . ?
C13 P1 C1 110.39(8) . . ?
C13 P1 C19 109.10(8) . . ?
C7 P1 C1 108.24(8) . . ?
C7 P1 C19 112.03(8) . . ?
C1 P1 C19 106.53(9) . . ?
H11A O11 H11B 104.5 . . ?
H9A O9 H9B 104.6 . . ?
C45 C46 C47 118.49(15) . . ?
C41 C46 C47 122.73(15) . . ?
C41 C46 C45 118.78(15) . . ?
C43 C44 C48 123.11(15) . 3_565 ?
C43 C44 C45 118.46(15) . . ?
C45 C44 C48 118.42(15) . 3_565 ?
C44 C43 S1 121.18(13) . . ?
C42 C43 S1 117.77(13) . . ?
C42 C43 C44 120.94(15) . . ?
C44 C48 H48 118.9 3_565 . ?
C47 C48 C44 122.13(15) . 3_565 ?
C47 C48 H48 118.9 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.17(15) . . ?
C48 C47 H47 119.4 . . ?
C46 C45 C44 120.24(15) . . ?
C46 C45 C45 120.20(18) . 3_565 ?
C44 C45 C45 119.54(18) . 3_565 ?
C46 C41 S2 122.12(13) . . ?
C42 C41 S2 117.44(13) . . ?
C42 C41 C46 120.44(15) . . ?
C43 C42 C41 120.95(16) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C18 C13 P1 119.90(14) . . ?
C14 C13 P1 120.31(14) . . ?
C14 C13 C18 119.67(17) . . ?
H7A O7 H7B 104.4 . . ?
P2 C22 H22A 108.6 . . ?
P2 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C21 C22 P2 114.46(12) . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C12 C7 P1 118.20(14) . . ?
C8 C7 P1 121.66(14) . . ?
C8 C7 C12 120.09(17) . . ?
C30 C29 P2 118.00(14) . . ?
C34 C29 P2 121.85(14) . . ?
C34 C29 C30 120.04(17) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C21 C20 C19 113.14(15) . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C6 C1 P1 119.61(14) . . ?
C2 C1 P1 120.78(14) . . ?
C2 C1 C6 119.59(17) . . ?
C36 C35 P2 120.49(14) . . ?
C36 C35 C40 119.49(17) . . ?
C40 C35 P2 119.80(14) . . ?
C22 C21 C20 111.07(15) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 119.95(18) . . ?
C17 C18 H18 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.91(19) . . ?
C5 C6 H6 120.0 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.55(19) . . ?
C11 C12 H12 120.2 . . ?
C28 C23 P2 122.02(14) . . ?
C28 C23 C24 119.55(17) . . ?
C24 C23 P2 118.34(14) . . ?
P1 C19 H19A 107.8 . . ?
P1 C19 H19B 107.8 . . ?
C20 C19 P1 117.96(12) . . ?
C20 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
H19A C19 H19B 107.2 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 119.92(18) . . ?
C16 C17 H17 120.0 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.66(19) . . ?
C9 C8 H8 120.2 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.74(18) . . ?
C27 C28 H28 120.1 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.93(18) . . ?
C3 C2 H2 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.25(18) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.85(18) . . ?
C37 C36 H36 120.1 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.02(19) . . ?
C39 C40 H40 120.0 . . ?
C13 C14 C15 119.80(18) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.47(18) . . ?
C26 C27 H27 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.39(18) . . ?
C39 C38 H38 119.8 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.12(19) . . ?
C38 C37 H37 119.9 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 119.93(18) . . ?
C25 C26 H26 120.0 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.40(18) . . ?
C15 C16 H16 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.99(19) . . ?
C31 C30 H30 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.12(19) . . ?
C5 C4 H4 119.9 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.15(19) . . ?
C25 C24 H24 119.9 . . ?
C49 O8 H8A 109.5 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.12(19) . . ?
C38 C39 H39 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C29 C34 H34 120.3 . . ?
C29 C34 C33 119.37(19) . . ?
C33 C34 H34 120.3 . . ?
C6 C5 C4 120.40(19) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.08(19) . . ?
C33 C32 H32 120.0 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.15(19) . . ?
C24 C25 H25 119.9 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.46(19) . . ?
C9 C10 H10 119.8 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O10 H10A 109.5 . . ?
O10 C50 H50A 110.1 . . ?
O10 C50 H50B 109.1 . . ?
O10 C50 H50C 109.2 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.4 . . ?
H50B C50 H50C 109.5 . . ?
C50A O10A H10B 109.5 . . ?
O10A C50A H50D 123.4 . . ?
O10A C50A H50E 93.7 . . ?
O10A C50A H50F 109.8 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_smx_231217
_database_code_depnum_ccdc_archive 'CCDC 2415292'
loop_
_audit_author_name
_audit_author_address
PBBT-BDS
;Lanzhou Institute of chemical physics
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H38 P2), 2(C12 H8 O6 S2), 3(H2 O)'
_chemical_formula_sum            'C104 H98 O15 P4 S4'
_chemical_formula_weight         1839.94
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5835(13)
_cell_length_b                   14.1726(18)
_cell_length_c                   17.216(2)
_cell_angle_alpha                70.458(2)
_cell_angle_beta                 77.061(2)
_cell_angle_gamma                71.936(2)
_cell_volume                     2292.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5036
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.228
_cell_measurement_theta_min      2.534
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1440 before and 0.0338 after correction.
The Ratio of minimum to maximum transmission is 0.8278.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15820
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.200
_diffrn_reflns_theta_min         1.577
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8309
_reflns_number_total             11857
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11857
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+0.5893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
S1 \\sim O3 \\sim O1 \\sim O2 \\sim O3A \\sim O1A \\sim O2A: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
3. Others
 Sof(O3A)=Sof(O1A)=Sof(O2A)=1-FVAR(1)
 Sof(O3)=Sof(O1)=Sof(O2)=FVAR(1)
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5)
4.a Riding coordinates:
 O7(H7A,H7B)
4.b Free rotating group:
 O8(H8A,H8B)
4.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
4.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C20(H20), C36(H36), C32(H32), C49(H49), C51(H51), C5(H5),
 C12(H12), C30(H30), C18(H18), C45(H45), C48(H48), C2(H2), C26(H26), C52(H52),
 C34(H34), C14(H14), C33(H33), C35(H35), C23(H23), C21(H21), C8(H8), C43(H43),
 C42(H42), C46(H46), C22(H22), C27(H27), C4(H4), C16(H16), C15(H15), C10(H10),
 C17(H17), C29(H29), C11(H11), C3(H3), C28(H28), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
P2 P 1.01139(5) 0.43332(4) 0.85363(3) 0.03068(12) Uani 1 1 d . . . . .
P1 P 0.95881(5) 0.10235(4) 0.64955(3) 0.03124(12) Uani 1 1 d . . . . .
S2 S 0.65256(7) 0.14906(6) 1.00239(5) 0.05892(18) Uani 1 1 d . . . . .
S1 S 0.32898(8) 0.37520(7) 0.40779(5) 0.0686(2) Uani 1 1 d . U . . .
C31 C 0.83846(19) 0.49809(15) 0.87199(12) 0.0327(4) Uani 1 1 d . . . . .
C7 C 1.1333(2) 0.03544(16) 0.64105(14) 0.0384(4) Uani 1 1 d . . . . .
C1 C 0.86093(19) 0.00860(14) 0.68628(12) 0.0333(4) Uani 1 1 d . . . . .
C19 C 1.11184(19) 0.52412(14) 0.82954(12) 0.0324(4) Uani 1 1 d . . . . .
O4 O 0.6711(2) 0.23880(18) 1.01536(15) 0.0787(6) Uani 1 1 d . . . . .
C24 C 1.2500(2) 0.49192(16) 0.80621(14) 0.0401(5) Uani 1 1 d . . . . .
H24 H 1.289084 0.424021 0.804459 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9123(2) 0.18851(15) 0.55119(12) 0.0361(4) Uani 1 1 d . . . . .
C6 C 0.7400(2) 0.02646(17) 0.73809(14) 0.0431(5) Uani 1 1 d . . . . .
H6 H 0.710967 0.086221 0.755282 0.052 Uiso 1 1 calc R U . . .
C20 C 1.0526(2) 0.62660(16) 0.83042(14) 0.0413(5) Uani 1 1 d . . . . .
H20 H 0.960726 0.648698 0.845822 0.050 Uiso 1 1 calc R U . . .
C25 C 1.0574(2) 0.32677(15) 0.94350(13) 0.0362(4) Uani 1 1 d . . . . .
C50 C 0.5753(2) 0.19542(18) 0.90969(16) 0.0485(5) Uani 1 1 d . . . . .
O6 O 0.7808(2) 0.0813(2) 0.98157(17) 0.1000(9) Uani 1 1 d . . . . .
C36 C 0.7656(2) 0.55248(16) 0.80470(14) 0.0409(5) Uani 1 1 d . . . . .
H36 H 0.805760 0.550938 0.751099 0.049 Uiso 1 1 calc R U . . .
C37 C 0.9205(2) 0.17639(16) 0.72318(13) 0.0378(4) Uani 1 1 d . . . . .
H37A H 0.826725 0.214273 0.724345 0.045 Uiso 1 1 calc R U . . .
H37B H 0.931989 0.128404 0.778081 0.045 Uiso 1 1 calc R U . . .
C38 C 1.0049(2) 0.25367(18) 0.70591(15) 0.0469(5) Uani 1 1 d . . . . .
H38A H 1.099016 0.217148 0.706575 0.056 Uiso 1 1 calc R U . . .
H38B H 0.994295 0.303006 0.651435 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7769(2) 0.50055(19) 0.95241(14) 0.0456(5) Uani 1 1 d . . . . .
H32 H 0.824182 0.464523 0.997524 0.055 Uiso 1 1 calc R U . . .
C39 C 0.9592(2) 0.31017(17) 0.77215(14) 0.0417(5) Uani 1 1 d . . . . .
H39A H 0.963102 0.259562 0.826469 0.050 Uiso 1 1 calc R U . . .
H39B H 0.866494 0.349311 0.768711 0.050 Uiso 1 1 calc R U . . .
O7 O 0.0602(3) 0.06180(17) 0.89126(14) 0.1108(10) Uani 1 1 d . . . . .
H7A H 0.115774 0.027375 0.925847 0.166 Uiso 1 1 d R U . . .
H7B H -0.013226 0.080305 0.921127 0.166 Uiso 1 1 d R U . . .
C49 C 0.4923(2) 0.14415(19) 0.89641(16) 0.0519(6) Uani 1 1 d . . . . .
H49 H 0.470468 0.087778 0.938204 0.062 Uiso 1 1 calc R U . . .
C51 C 0.6037(2) 0.28132(19) 0.84683(17) 0.0516(6) Uani 1 1 d . . . . .
H51 H 0.654848 0.318443 0.855998 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6624(2) -0.04418(18) 0.76426(16) 0.0511(6) Uani 1 1 d . . . . .
H5 H 0.582737 -0.032680 0.799946 0.061 Uiso 1 1 calc R U . . .
C12 C 1.1968(2) -0.00592(18) 0.71284(16) 0.0492(5) Uani 1 1 d . . . . .
H12 H 1.150180 0.005686 0.762812 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9701(3) 0.26284(18) 0.98161(14) 0.0476(5) Uani 1 1 d . . . . .
H30 H 0.886624 0.280242 0.964236 0.057 Uiso 1 1 calc R U . . .
C44 C 0.4319(2) 0.28899(18) 0.67300(16) 0.0486(5) Uani 1 1 d . . . . .
C40 C 1.0436(2) 0.38400(16) 0.76426(13) 0.0388(4) Uani 1 1 d . . . . .
H40A H 1.025856 0.442080 0.714982 0.047 Uiso 1 1 calc R U . . .
H40B H 1.137742 0.348094 0.756584 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9924(3) 0.25374(18) 0.50078(15) 0.0487(5) Uani 1 1 d . . . . .
H18 H 1.074620 0.247994 0.515156 0.058 Uiso 1 1 calc R U . . .
C47 C 0.4766(2) 0.25956(17) 0.75602(15) 0.0457(5) Uani 1 1 d . . . . .
C45 C 0.4107(3) 0.2154(2) 0.64293(18) 0.0567(6) Uani 1 1 d . . . . .
H45 H 0.419530 0.147724 0.676878 0.068 Uiso 1 1 calc R U . . .
C48 C 0.4423(2) 0.17673(18) 0.82145(16) 0.0510(6) Uani 1 1 d . . . . .
H48 H 0.384855 0.143155 0.814207 0.061 Uiso 1 1 calc R U . . .
C2 C 0.9025(3) -0.08098(18) 0.66019(16) 0.0500(6) Uani 1 1 d . . . . .
H2 H 0.983395 -0.094233 0.625859 0.060 Uiso 1 1 calc R U . . .
C26 C 1.1806(2) 0.30201(19) 0.97177(15) 0.0481(5) Uani 1 1 d . . . . .
H26 H 1.238039 0.345242 0.947933 0.058 Uiso 1 1 calc R U . . .
C52 C 0.5570(2) 0.31209(18) 0.77118(16) 0.0500(6) Uani 1 1 d . . . . .
H52 H 0.579156 0.368519 0.729612 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5746(2) 0.61064(19) 0.89756(18) 0.0533(6) Uani 1 1 d . . . . .
H34 H 0.486267 0.648596 0.906321 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7899(2) 0.1971(2) 0.52827(15) 0.0517(6) Uani 1 1 d . . . . .
H14 H 0.736680 0.153188 0.561329 0.062 Uiso 1 1 calc R U . . .
O5 O 0.5649(3) 0.0988(3) 1.06705(15) 0.1144(11) Uani 1 1 d . . . . .
C33 C 0.6456(2) 0.5567(2) 0.96438(17) 0.0565(6) Uani 1 1 d . . . . .
H33 H 0.604524 0.558391 1.017805 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6342(2) 0.60834(18) 0.81786(16) 0.0487(5) Uani 1 1 d . . . . .
H35 H 0.585953 0.644358 0.773176 0.058 Uiso 1 1 calc R U . . .
C23 C 1.3287(2) 0.56068(19) 0.78574(16) 0.0498(6) Uani 1 1 d . . . . .
H23 H 1.420966 0.538658 0.771907 0.060 Uiso 1 1 calc R U . . .
C21 C 1.1333(3) 0.69526(18) 0.80784(17) 0.0529(6) Uani 1 1 d . . . . .
H21 H 1.094845 0.763919 0.807595 0.064 Uiso 1 1 calc R U . . .
C8 C 1.2048(2) 0.0183(2) 0.56629(17) 0.0529(6) Uani 1 1 d . . . . .
H8 H 1.164215 0.046115 0.518052 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4147(3) 0.3903(2) 0.62031(16) 0.0574(6) Uani 1 1 d . . . . .
H43 H 0.427376 0.441157 0.638494 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3791(3) 0.4165(2) 0.54167(17) 0.0612(7) Uani 1 1 d . . . . .
H42 H 0.367127 0.484660 0.508283 0.073 Uiso 1 1 calc R U . . .
C41 C 0.3612(3) 0.3426(2) 0.51206(16) 0.0547(6) Uani 1 1 d . . . . .
C46 C 0.3768(3) 0.2411(2) 0.56379(19) 0.0609(7) Uani 1 1 d . . . . .
H46 H 0.364356 0.190625 0.545106 0.073 Uiso 1 1 calc R U . . .
C22 C 1.2695(3) 0.66237(19) 0.78590(17) 0.0554(6) Uani 1 1 d . . . . .
H22 H 1.322260 0.708980 0.771062 0.066 Uiso 1 1 calc R U . . .
C27 C 1.2167(3) 0.2121(2) 1.03593(17) 0.0649(8) Uani 1 1 d . . . . .
H27 H 1.298552 0.195033 1.055292 0.078 Uiso 1 1 calc R U . . .
C4 C 0.7039(3) -0.13159(18) 0.73717(18) 0.0555(6) Uani 1 1 d . . . . .
H4 H 0.651058 -0.178373 0.753802 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8279(3) 0.3353(2) 0.40787(17) 0.0658(8) Uani 1 1 d . . . . .
H16 H 0.799292 0.385250 0.359807 0.079 Uiso 1 1 calc R U . . .
C15 C 0.7477(3) 0.2707(2) 0.45645(18) 0.0674(8) Uani 1 1 d . . . . .
H15 H 0.666195 0.276692 0.441006 0.081 Uiso 1 1 calc R U . . .
C10 C 1.3975(3) -0.0814(2) 0.6357(2) 0.0707(8) Uani 1 1 d . . . . .
H10 H 1.485868 -0.121098 0.633783 0.085 Uiso 1 1 calc R U . . .
C17 C 0.9485(3) 0.3270(2) 0.42929(17) 0.0622(7) Uani 1 1 d . . . . .
H17 H 1.001318 0.370848 0.395580 0.075 Uiso 1 1 calc R U . . .
C29 C 1.0079(3) 0.1739(2) 1.04501(17) 0.0640(8) Uani 1 1 d . . . . .
H29 H 0.950128 0.131207 1.070405 0.077 Uiso 1 1 calc R U . . .
C11 C 1.3286(3) -0.0640(2) 0.7093(2) 0.0660(8) Uani 1 1 d . . . . .
H11 H 1.370654 -0.091264 0.756971 0.079 Uiso 1 1 calc R U . . .
C3 C 0.8228(3) -0.14986(19) 0.68573(19) 0.0621(7) Uani 1 1 d . . . . .
H3 H 0.849996 -0.209091 0.667886 0.075 Uiso 1 1 calc R U . . .
O3 O 0.4414(5) 0.4063(5) 0.3580(2) 0.1186(17) Uani 0.780(4) 1 d . U P A 1
O1 O 0.3032(4) 0.2866(3) 0.3978(2) 0.0900(11) Uani 0.780(4) 1 d . U P A 1
C28 C 1.1316(4) 0.1486(2) 1.07060(18) 0.0696(8) Uani 1 1 d . . . . .
H28 H 1.157755 0.087360 1.112095 0.083 Uiso 1 1 calc R U . . .
C9 C 1.3366(3) -0.0403(2) 0.5645(2) 0.0695(8) Uani 1 1 d . . . . .
H9 H 1.384481 -0.052133 0.514879 0.083 Uiso 1 1 calc R U . . .
O2 O 0.2049(4) 0.4607(3) 0.3999(2) 0.1138(14) Uani 0.780(4) 1 d . U P A 1
O8 O 0.0233(6) 0.4584(4) 0.5617(3) 0.0991(16) Uani 0.5 1 d G . P . .
H8A H 0.056222 0.471116 0.510673 0.149 Uiso 0.5 1 d G U P . .
H8B H -0.058728 0.491657 0.561592 0.149 Uiso 0.5 1 d G U P . .
O3A O 0.4584(13) 0.3110(12) 0.3726(7) 0.102(4) Uani 0.220(4) 1 d . U P A 2
O1A O 0.2149(13) 0.3661(15) 0.4134(7) 0.098(3) Uani 0.220(4) 1 d . U P A 2
O2A O 0.3548(17) 0.4757(11) 0.3622(8) 0.095(3) Uani 0.220(4) 1 d . U P A 2


_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
P2 C31 1.785(2) . ?
P2 C19 1.8034(19) . ?
P2 C25 1.797(2) . ?
P2 C40 1.819(2) . ?
P1 C7 1.793(2) . ?
P1 C1 1.7990(19) . ?
P1 C13 1.794(2) . ?
P1 C37 1.808(2) . ?
S2 O4 1.439(2) . ?
S2 C50 1.788(3) . ?
S2 O6 1.448(2) . ?
S2 O5 1.423(2) . ?
S1 C41 1.782(3) . ?
S1 O3 1.400(3) . ?
S1 O1 1.435(3) . ?
S1 O2 1.481(4) . ?
S1 O3A 1.516(11) . ?
S1 O1A 1.233(11) . ?
S1 O2A 1.455(12) . ?
C31 C36 1.402(3) . ?
C31 C32 1.399(3) . ?
C7 C12 1.402(3) . ?
C7 C8 1.395(3) . ?
C1 C6 1.392(3) . ?
C1 C2 1.398(3) . ?
C19 C24 1.398(3) . ?
C19 C20 1.396(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(3) . ?
C13 C18 1.395(3) . ?
C13 C14 1.396(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C25 C30 1.398(3) . ?
C25 C26 1.395(3) . ?
C50 C49 1.396(3) . ?
C50 C51 1.394(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.381(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.535(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.516(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.530(3) . ?
O7 H7A 0.8502 . ?
O7 H7B 0.8499 . ?
C49 H49 0.9300 . ?
C49 C48 1.384(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.379(3) . ?
C44 C47 1.491(3) . ?
C44 C45 1.401(4) . ?
C44 C43 1.400(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.382(3) . ?
C47 C48 1.405(3) . ?
C47 C52 1.403(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(4) . ?
C48 H48 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(3) . ?
C52 H52 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.384(4) . ?
C34 C35 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.382(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.385(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.384(4) . ?
C41 C46 1.397(4) . ?
C46 H46 0.9300 . ?
C22 H22 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.372(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(4) . ?
C16 C17 1.367(4) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.373(5) . ?
C10 C9 1.378(5) . ?
C17 H17 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.377(4) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C9 H9 0.9300 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?

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
C31 P2 C19 109.40(9) . . ?
C31 P2 C25 109.61(10) . . ?
C31 P2 C40 110.74(10) . . ?
C19 P2 C40 106.96(9) . . ?
C25 P2 C19 111.22(9) . . ?
C25 P2 C40 108.89(10) . . ?
C7 P1 C1 108.84(9) . . ?
C7 P1 C13 111.55(10) . . ?
C7 P1 C37 110.32(10) . . ?
C1 P1 C37 108.56(10) . . ?
C13 P1 C1 108.78(9) . . ?
C13 P1 C37 108.74(10) . . ?
O4 S2 C50 105.88(13) . . ?
O4 S2 O6 110.52(15) . . ?
O6 S2 C50 104.18(13) . . ?
O5 S2 O4 113.79(18) . . ?
O5 S2 C50 106.95(13) . . ?
O5 S2 O6 114.59(19) . . ?
O3 S1 C41 105.14(18) . . ?
O3 S1 O1 116.3(3) . . ?
O3 S1 O2 112.5(3) . . ?
O1 S1 C41 107.45(16) . . ?
O1 S1 O2 108.8(2) . . ?
O2 S1 C41 105.94(17) . . ?
O3A S1 C41 99.4(4) . . ?
O1A S1 C41 105.6(5) . . ?
O1A S1 O3A 126.8(11) . . ?
O1A S1 O2A 117.8(10) . . ?
O2A S1 C41 108.8(5) . . ?
O2A S1 O3A 96.4(9) . . ?
C36 C31 P2 119.76(16) . . ?
C32 C31 P2 120.64(15) . . ?
C32 C31 C36 119.48(19) . . ?
C12 C7 P1 118.72(18) . . ?
C8 C7 P1 121.75(17) . . ?
C8 C7 C12 119.4(2) . . ?
C6 C1 P1 120.45(15) . . ?
C6 C1 C2 119.15(19) . . ?
C2 C1 P1 120.35(17) . . ?
C24 C19 P2 119.10(15) . . ?
C20 C19 P2 120.87(15) . . ?
C20 C19 C24 119.97(18) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C18 C13 P1 120.18(16) . . ?
C18 C13 C14 119.6(2) . . ?
C14 C13 P1 119.93(17) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 H20 120.5 . . ?
C30 C25 P2 118.05(16) . . ?
C26 C25 P2 122.07(17) . . ?
C26 C25 C30 119.70(19) . . ?
C49 C50 S2 121.50(19) . . ?
C51 C50 S2 119.8(2) . . ?
C51 C50 C49 118.6(2) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
P1 C37 H37A 108.4 . . ?
P1 C37 H37B 108.4 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 P1 115.69(15) . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 C37 109.09(18) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C38 C39 C40 113.39(18) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H7A O7 H7B 104.5 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(2) . . ?
C52 C51 H51 119.5 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C45 C44 C47 121.4(2) . . ?
C43 C44 C47 121.4(2) . . ?
C43 C44 C45 117.1(2) . . ?
P2 C40 H40A 108.8 . . ?
P2 C40 H40B 108.8 . . ?
C39 C40 P2 113.86(15) . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C48 C47 C44 121.2(2) . . ?
C52 C47 C44 121.2(2) . . ?
C52 C47 C48 117.5(2) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(2) . . ?
C46 C45 H45 119.2 . . ?
C49 C48 C47 121.3(2) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.2 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C51 C52 C47 121.0(2) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.3(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.7(2) . . ?
C22 C23 H23 120.1 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.4(3) . . ?
C42 C43 H43 119.3 . . ?
C43 C42 H42 119.5 . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C42 C41 S1 120.3(2) . . ?
C42 C41 C46 118.7(3) . . ?
C46 C41 S1 120.9(2) . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 121.1(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C27 C28 C29 121.1(2) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
H8A O8 H8B 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2415290'
loop_
_audit_author_name
_audit_author_address
PEBT-PTS
;Lanzhou Institute of chemical physics
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H14 O25 S8, 4(C38 H34 P2), 4(C H4 O), 4(H2 O)'
_chemical_formula_sum            'C188 H174 O33 P8 S8'
_chemical_formula_weight         3465.50
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9946(10)
_cell_length_b                   20.2180(17)
_cell_length_c                   17.2493(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.5610(10)
_cell_angle_gamma                90
_cell_volume                     4125.0(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6675
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.433
_cell_measurement_theta_min      2.344
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1241 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.8728.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27343
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.550
_diffrn_reflns_theta_min         1.564
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7526
_reflns_number_total             10817
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10817
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+0.9091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C16A-C14A \\sim C15A-C13A
 with sigma of 0.02
 C14A-C18A \\sim C13A-C17A
 with sigma of 0.02
 C17A-C14A \\sim C16A-C13A \\sim C18A-C15A
 with sigma of 0.02
 C16A-C15A \\sim C17A-C16A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13 \\sim C13A \\sim C14 \\sim C14A \\sim C15 \\sim C15A \\sim C16 \\sim C16A
\\sim C17 \\sim C17A \\sim C18A \\sim C18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=1-FVAR(1)
 Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17)=Sof(C18)=Sof(H18)=FVAR(1)
 Fixed Sof: O9(0.25) H9A(0.25) H9B(0.25)
5.a Free rotating group:
 O8(H8A,H8B), O9(H9A,H9B)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C45(H45), C46(H46), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C14A(H14A), C15(H15),
 C15A(H15A), C16(H16), C16A(H16A), C17(H17), C17A(H17A), C18A(H18A), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
5.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
5.e Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.06702(6) 0.48167(3) 0.27399(3) 0.04958(16) Uani 1 1 d . . . . .
S2 S 0.15072(4) 0.29126(2) 0.07058(3) 0.03311(12) Uani 1 1 d . . . . .
O1 O 0.1290(2) 0.54292(8) 0.28671(10) 0.0917(8) Uani 1 1 d . . . . .
O2 O -0.04892(19) 0.48905(14) 0.28021(11) 0.1031(9) Uani 1 1 d . . . . .
O3 O 0.12531(16) 0.42894(8) 0.31994(8) 0.0589(5) Uani 1 1 d . . . . .
O4 O 0.05089(14) 0.25305(7) 0.04219(11) 0.0579(4) Uani 1 1 d . . . . .
O5 O 0.22762(14) 0.29502(7) 0.01448(9) 0.0533(4) Uani 1 1 d . . . . .
O6 O 0.20624(13) 0.27145(7) 0.14776(8) 0.0470(4) Uani 1 1 d . . . . .
C39 C 0.10543(16) 0.39674(9) 0.15863(11) 0.0343(4) Uani 1 1 d . . . . .
H39 H 0.133511 0.369323 0.200648 0.041 Uiso 1 1 calc R U . . .
C40 C 0.06819(16) 0.45930(9) 0.17348(10) 0.0344(4) Uani 1 1 d . . . . .
C41 C 0.02842(16) 0.50253(9) 0.11078(10) 0.0330(4) Uani 1 1 d . . . . .
C42 C 0.02210(15) 0.47900(8) 0.03251(10) 0.0311(4) Uani 1 1 d . . . . .
C43 C 0.05805(16) 0.41340(9) 0.01821(10) 0.0322(4) Uani 1 1 d . . . . .
C44 C 0.10200(15) 0.37382(9) 0.08266(11) 0.0316(4) Uani 1 1 d . . . . .
C45 C -0.00630(19) 0.56881(10) 0.12242(12) 0.0428(5) Uani 1 1 d . . . . .
H45 H -0.001471 0.584946 0.173355 0.051 Uiso 1 1 calc R U . . .
C46 C -0.04574(19) 0.60837(10) 0.06159(11) 0.0416(5) Uani 1 1 d . . . . .
H46 H -0.065812 0.651554 0.071727 0.050 Uiso 1 1 calc R U . . .
P1 P 0.49423(4) 0.36586(2) 0.32676(3) 0.03259(12) Uani 1 1 d . . . . .
P2 P 0.24306(4) 0.27038(2) 0.44974(3) 0.03130(12) Uani 1 1 d . . . . .
C1 C 0.48140(17) 0.43816(9) 0.26623(11) 0.0365(4) Uani 1 1 d . . . . .
C2 C 0.5706(2) 0.45571(11) 0.22830(14) 0.0509(6) Uani 1 1 d . . . . .
H2 H 0.633384 0.428227 0.231536 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5664(2) 0.51349(12) 0.18606(15) 0.0595(7) Uani 1 1 d . . . . .
H3 H 0.625875 0.524752 0.160238 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4748(2) 0.55454(12) 0.18189(14) 0.0587(7) Uani 1 1 d . . . . .
H4 H 0.472820 0.593903 0.153792 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3871(2) 0.53815(12) 0.21845(15) 0.0625(7) Uani 1 1 d . . . . .
H5 H 0.325128 0.566280 0.214956 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3887(2) 0.47982(11) 0.26109(13) 0.0501(5) Uani 1 1 d . . . . .
H6 H 0.328198 0.468808 0.285977 0.060 Uiso 1 1 calc R U . . .
C7 C 0.53142(16) 0.29641(9) 0.27296(11) 0.0358(4) Uani 1 1 d . . . . .
C8 C 0.59812(18) 0.24563(10) 0.30950(14) 0.0449(5) Uani 1 1 d . . . . .
H8 H 0.631911 0.249500 0.361870 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6140(2) 0.18895(12) 0.26716(19) 0.0610(7) Uani 1 1 d . . . . .
H9 H 0.660410 0.155178 0.290586 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5608(3) 0.18294(14) 0.1905(2) 0.0750(9) Uani 1 1 d . . . . .
H10 H 0.570460 0.144533 0.162661 0.090 Uiso 1 1 calc R U . . .
C11 C 0.4939(3) 0.23254(15) 0.15444(16) 0.0750(9) Uani 1 1 d . . . . .
H11 H 0.458369 0.227722 0.102587 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4793(2) 0.28991(12) 0.19529(13) 0.0524(6) Uani 1 1 d . . . . .
H12 H 0.434753 0.324007 0.170764 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6055(5) 0.3802(5) 0.4091(4) 0.0415(12) Uani 0.697(6) 1 d . U P A 1
C13A C 0.5808(14) 0.3834(12) 0.4171(10) 0.048(3) Uani 0.303(6) 1 d D U P A 2
C14 C 0.5813(5) 0.4004(2) 0.4810(3) 0.0573(11) Uani 0.697(6) 1 d . U P A 1
H14 H 0.506381 0.404093 0.488207 0.069 Uiso 0.697(6) 1 calc R U P A 1
C14A C 0.5317(10) 0.4160(6) 0.4745(7) 0.058(2) Uani 0.303(6) 1 d D U P A 2
H14A H 0.454444 0.424409 0.466547 0.069 Uiso 0.303(6) 1 calc R U P A 2
C15 C 0.6671(5) 0.4150(3) 0.5423(3) 0.0758(14) Uani 0.697(6) 1 d . U P A 1
H15 H 0.649895 0.429493 0.590127 0.091 Uiso 0.697(6) 1 calc R U P A 1
C15A C 0.5993(11) 0.4354(6) 0.5427(6) 0.075(2) Uani 0.303(6) 1 d D U P A 2
H15A H 0.568444 0.457920 0.581124 0.090 Uiso 0.303(6) 1 calc R U P A 2
C16 C 0.7767(5) 0.4082(2) 0.5328(3) 0.0738(14) Uani 0.697(6) 1 d . U P A 1
H16 H 0.834357 0.417330 0.574529 0.089 Uiso 0.697(6) 1 calc R U P A 1
C16A C 0.7135(11) 0.4213(8) 0.5539(8) 0.074(2) Uani 0.303(6) 1 d D U P A 2
H16A H 0.758037 0.432093 0.601662 0.089 Uiso 0.303(6) 1 calc R U P A 2
C17 C 0.8032(4) 0.3879(2) 0.4619(3) 0.0707(13) Uani 0.697(6) 1 d . U P A 1
H17 H 0.878488 0.383646 0.455879 0.085 Uiso 0.697(6) 1 calc R U P A 1
C17A C 0.7621(10) 0.3925(7) 0.4976(8) 0.072(2) Uani 0.303(6) 1 d D U P A 2
H17A H 0.839917 0.386153 0.504464 0.086 Uiso 0.303(6) 1 calc R U P A 2
C18A C 0.6924(11) 0.3722(6) 0.4284(7) 0.059(2) Uani 0.303(6) 1 d D U P A 2
H18A H 0.724028 0.350546 0.389726 0.071 Uiso 0.303(6) 1 calc R U P A 2
C18 C 0.7180(4) 0.3738(2) 0.3993(3) 0.0528(11) Uani 0.697(6) 1 d . U P A 1
H18 H 0.735781 0.360131 0.351355 0.063 Uiso 0.697(6) 1 calc R U P A 1
C19 C 0.26144(16) 0.19441(10) 0.50383(12) 0.0375(4) Uani 1 1 d . . . . .
C20 C 0.2543(2) 0.13657(11) 0.46033(15) 0.0527(6) Uani 1 1 d . . . . .
H20 H 0.246015 0.138296 0.405794 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2596(2) 0.07633(13) 0.4984(2) 0.0673(8) Uani 1 1 d . . . . .
H21 H 0.251669 0.037381 0.469339 0.081 Uiso 1 1 calc R U . . .
C22 C 0.2765(2) 0.07366(15) 0.5785(2) 0.0741(9) Uani 1 1 d . . . . .
H22 H 0.281888 0.032859 0.603700 0.089 Uiso 1 1 calc R U . . .
C23 C 0.2856(2) 0.13034(16) 0.62176(18) 0.0737(8) Uani 1 1 d . . . . .
H23 H 0.297883 0.127945 0.676356 0.088 Uiso 1 1 calc R U . . .
C24 C 0.2767(2) 0.19115(13) 0.58528(13) 0.0551(6) Uani 1 1 d . . . . .
H24 H 0.280952 0.229728 0.614986 0.066 Uiso 1 1 calc R U . . .
C25 C 0.24238(17) 0.34009(10) 0.51375(11) 0.0363(4) Uani 1 1 d . . . . .
C26 C 0.3355(2) 0.35031(12) 0.57250(12) 0.0479(5) Uani 1 1 d . . . . .
H26 H 0.396786 0.321526 0.578152 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3354(2) 0.40402(13) 0.62236(15) 0.0632(7) Uani 1 1 d . . . . .
H27 H 0.397036 0.411512 0.661777 0.076 Uiso 1 1 calc R U . . .
C28 C 0.2444(3) 0.44627(13) 0.61371(16) 0.0642(7) Uani 1 1 d . . . . .
H28 H 0.243548 0.481299 0.648553 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1560(2) 0.43726(12) 0.55494(16) 0.0586(6) Uani 1 1 d . . . . .
H29 H 0.096002 0.466969 0.549022 0.070 Uiso 1 1 calc R U . . .
C30 C 0.1533(2) 0.38479(10) 0.50361(13) 0.0451(5) Uani 1 1 d . . . . .
H30 H 0.092748 0.379424 0.462820 0.054 Uiso 1 1 calc R U . . .
C31 C 0.10987(16) 0.26205(9) 0.38605(11) 0.0336(4) Uani 1 1 d . . . . .
C32 C 0.10161(17) 0.26204(10) 0.30547(11) 0.0395(4) Uani 1 1 d . . . . .
H32 H 0.165441 0.269750 0.282686 0.047 Uiso 1 1 calc R U . . .
C33 C -0.00140(19) 0.25059(13) 0.25857(14) 0.0540(6) Uani 1 1 d . . . . .
H33 H -0.007028 0.250604 0.204138 0.065 Uiso 1 1 calc R U . . .
C34 C -0.0956(2) 0.23916(13) 0.29222(15) 0.0574(6) Uani 1 1 d . . . . .
H34 H -0.165131 0.231955 0.260417 0.069 Uiso 1 1 calc R U . . .
C35 C -0.08791(19) 0.23830(13) 0.37257(15) 0.0535(6) Uani 1 1 d . . . . .
H35 H -0.151848 0.230033 0.395025 0.064 Uiso 1 1 calc R U . . .
C36 C 0.01415(18) 0.24964(11) 0.41964(13) 0.0452(5) Uani 1 1 d . . . . .
H36 H 0.019423 0.249038 0.474039 0.054 Uiso 1 1 calc R U . . .
C37 C 0.35898(16) 0.28057(9) 0.39605(11) 0.0330(4) Uani 1 1 d . . . . .
H37A H 0.429601 0.275368 0.432138 0.040 Uiso 1 1 calc R U . . .
H37B H 0.355131 0.245863 0.356869 0.040 Uiso 1 1 calc R U . . .
C38 C 0.35934(17) 0.34784(10) 0.35500(13) 0.0421(5) Uani 1 1 d . . . . .
H38A H 0.341166 0.382210 0.390105 0.050 Uiso 1 1 calc R U . . .
H38B H 0.301321 0.348070 0.308557 0.050 Uiso 1 1 calc R U . . .
O7 O 0.3342(2) 0.40686(13) -0.04070(16) 0.1059(8) Uani 1 1 d . . . . .
H7 H 0.292729 0.377210 -0.029916 0.159 Uiso 1 1 calc R U . . .
C47 C 0.4230(4) 0.41401(19) 0.0191(2) 0.1095(13) Uani 1 1 d . . . . .
H47A H 0.477185 0.443947 0.003361 0.164 Uiso 1 1 calc R U . . .
H47B H 0.457962 0.371770 0.031620 0.164 Uiso 1 1 calc R U . . .
H47C H 0.396407 0.431338 0.064553 0.164 Uiso 1 1 calc R U . . .
O8 O 0.20329(18) 0.66846(9) 0.24321(10) 0.0616(5) Uani 1 1 d G . . . .
H8A H 0.176978 0.632290 0.257748 0.092 Uiso 1 1 d G U . . .
H8B H 0.225738 0.689191 0.285851 0.092 Uiso 1 1 d G U . . .
O9 O 0.8627(10) 0.3981(6) 0.3180(7) 0.116(4) Uani 0.25 1 d G . P . .
H9A H 0.905635 0.426767 0.302190 0.174 Uiso 0.25 1 d G U P . .
H9B H 0.893185 0.390034 0.365146 0.174 Uiso 0.25 1 d G U P . .


_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 1.443(2) . ?
S1 O2 1.420(2) . ?
S1 O3 1.4386(15) . ?
S1 C40 1.7940(19) . ?
S2 O4 1.4407(16) . ?
S2 O5 1.4455(16) . ?
S2 O6 1.4430(14) . ?
S2 C44 1.7920(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(3) . ?
C39 C44 1.384(3) . ?
C40 C41 1.411(2) . ?
C41 C42 1.422(2) . ?
C41 C45 1.427(3) . ?
C42 C42 1.436(3) 3_565 ?
C42 C43 1.429(2) . ?
C43 C44 1.400(2) . ?
C43 C46 1.429(3) 3_565 ?
C45 H45 0.9300 . ?
C45 C46 1.341(3) . ?
C46 H46 0.9300 . ?
P1 C1 1.7881(19) . ?
P1 C7 1.780(2) . ?
P1 C13 1.803(6) . ?
P1 C13A 1.760(14) . ?
P1 C38 1.803(2) . ?
P2 C19 1.792(2) . ?
P2 C25 1.791(2) . ?
P2 C31 1.7901(19) . ?
P2 C37 1.8059(19) . ?
C1 C2 1.390(3) . ?
C1 C6 1.385(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(3) . ?
C7 C12 1.387(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(7) . ?
C13 C18 1.393(7) . ?
C13A C14A 1.397(18) . ?
C13A C18A 1.34(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(6) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.370(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(8) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.381(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(7) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.346(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(6) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.400(15) . ?
C18A H18A 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.384(3) . ?
C19 C24 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(3) . ?
C25 C30 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.352(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(3) . ?
C31 C36 1.392(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(3) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.534(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O7 H7 0.8200 . ?
O7 C47 1.362(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O8 H8A 0.8506 . ?
O8 H8B 0.8505 . ?
O9 H9A 0.8497 . ?
O9 H9B 0.8501 . ?

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 C40 106.07(10) . . ?
O2 S1 O1 112.64(16) . . ?
O2 S1 O3 115.38(14) . . ?
O2 S1 C40 105.33(11) . . ?
O3 S1 O1 111.17(12) . . ?
O3 S1 C40 105.34(9) . . ?
O4 S2 O5 112.79(10) . . ?
O4 S2 O6 113.26(10) . . ?
O4 S2 C44 105.69(9) . . ?
O5 S2 C44 106.60(9) . . ?
O6 S2 O5 112.59(9) . . ?
O6 S2 C44 105.11(8) . . ?
C40 C39 H39 119.2 . . ?
C40 C39 C44 121.54(17) . . ?
C44 C39 H39 119.2 . . ?
C39 C40 S1 117.73(14) . . ?
C39 C40 C41 120.30(17) . . ?
C41 C40 S1 121.92(14) . . ?
C40 C41 C42 118.60(16) . . ?
C40 C41 C45 122.91(17) . . ?
C42 C41 C45 118.49(16) . . ?
C41 C42 C42 119.9(2) . 3_565 ?
C41 C42 C43 120.31(15) . . ?
C43 C42 C42 119.8(2) . 3_565 ?
C42 C43 C46 117.79(16) . 3_565 ?
C44 C43 C42 118.57(16) . . ?
C44 C43 C46 123.64(16) . 3_565 ?
C39 C44 S2 117.58(14) . . ?
C39 C44 C43 120.57(16) . . ?
C43 C44 S2 121.81(14) . . ?
C41 C45 H45 119.2 . . ?
C46 C45 C41 121.53(18) . . ?
C46 C45 H45 119.2 . . ?
C43 C46 H46 118.8 3_565 . ?
C45 C46 C43 122.44(18) . 3_565 ?
C45 C46 H46 118.8 . . ?
C1 P1 C13 108.0(3) . . ?
C1 P1 C38 109.20(9) . . ?
C7 P1 C1 110.19(9) . . ?
C7 P1 C13 108.7(3) . . ?
C7 P1 C38 107.18(10) . . ?
C13A P1 C1 109.4(9) . . ?
C13A P1 C7 117.3(7) . . ?
C13A P1 C38 103.0(6) . . ?
C38 P1 C13 113.6(2) . . ?
C19 P2 C37 109.04(9) . . ?
C25 P2 C19 111.49(9) . . ?
C25 P2 C37 108.00(9) . . ?
C31 P2 C19 105.02(9) . . ?
C31 P2 C25 110.93(9) . . ?
C31 P2 C37 112.37(9) . . ?
C2 C1 P1 119.03(16) . . ?
C6 C1 P1 121.65(16) . . ?
C6 C1 C2 119.13(19) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.4(2) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 P1 121.50(16) . . ?
C8 C7 C12 120.1(2) . . ?
C12 C7 P1 117.80(17) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 P1 121.0(4) . . ?
C14 C13 C18 119.2(5) . . ?
C18 C13 P1 119.7(4) . . ?
C14A C13A P1 117.9(11) . . ?
C18A C13A P1 121.5(11) . . ?
C18A C13A C14A 120.3(9) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A C13A 119.0(8) . . ?
C15A C14A H14A 120.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14A C15A H15A 120.2 . . ?
C14A C15A C16A 119.5(8) . . ?
C16A C15A H15A 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C15A C16A H16A 119.1 . . ?
C17A C16A C15A 121.8(8) . . ?
C17A C16A H16A 119.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16A C17A H17A 120.9 . . ?
C16A C17A C18A 118.2(8) . . ?
C18A C17A H17A 120.9 . . ?
C13A C18A C17A 121.0(10) . . ?
C13A C18A H18A 119.5 . . ?
C17A C18A H18A 119.5 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.3(5) . . ?
C17 C18 H18 120.3 . . ?
C20 C19 P2 116.79(16) . . ?
C20 C19 C24 119.6(2) . . ?
C24 C19 P2 123.51(17) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C26 C25 P2 118.68(16) . . ?
C30 C25 P2 121.12(16) . . ?
C30 C25 C26 120.15(19) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(2) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 H30 120.5 . . ?
C29 C30 C25 119.0(2) . . ?
C29 C30 H30 120.5 . . ?
C32 C31 P2 121.79(15) . . ?
C32 C31 C36 119.61(18) . . ?
C36 C31 P2 118.37(15) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
P2 C37 H37A 108.9 . . ?
P2 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 P2 113.54(13) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
P1 C38 H38A 109.2 . . ?
P1 C38 H38B 109.2 . . ?
C37 C38 P1 112.05(13) . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C47 O7 H7 109.5 . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H8A O8 H8B 104.4 . . ?
H9A O9 H9B 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
