#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:59:15 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/47/1574702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574702
loop_
_publ_author_name
'Sun, Mingxia'
'Chen, Jia'
'Zhang, Ting'
'Xu, Wei'
'He, Jing'
'Zhang, Yunyun'
'Liu, Huifeng'
'Zhang, Shuang'
'Wang, Juanjuan'
'Li, Xin'
'Yang, Yali'
'Qiu, Hongdeng'
_publ_section_title
;
 Flexible phosphonium and sulfonate pair-to-pair self-assembled ionic
 organic single crystals for iodine capture
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              11858
_journal_page_last               11869
_journal_paper_doi               10.1039/D5SC02039E
_journal_volume                  16
_journal_year                    2025
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-01-08 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                98.1760(10)
_cell_angle_beta                 93.1920(10)
_cell_angle_gamma                106.9500(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2113(8)
_cell_length_b                   13.5991(11)
_cell_length_c                   17.3584(14)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.266
_cell_measurement_theta_min      2.324
_cell_volume                     2047.9(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_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)'
_diffrn_ambient_temperature      296.15
_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_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_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_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_crystal_density_diffrn    1.390
_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
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.068
_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_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0452
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7797
_reflns_number_total             10703
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02039e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1574702--1574705.cif.'
_cod_database_code               1574702
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.957
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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 . . ?
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 . ?
