# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_jb013_0m
_database_code_depnum_ccdc_archive 'CCDC 1861575'
_audit_update_record             
;
2018-08-11 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H43 F9 O10 P3 S3'
_chemical_formula_weight         1043.83

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7550(19)
_cell_length_b                   13.9164(17)
_cell_length_c                   13.9779(19)
_cell_angle_alpha                87.306(6)
_cell_angle_beta                 60.676(6)
_cell_angle_gamma                88.417(6)
_cell_volume                     2330.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6905
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.70

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1074
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.352
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37786
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9496
_reflns_number_gt                6645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+1.9962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9496
_refine_ls_number_parameters     595
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.18505(7) 1.02275(6) 0.12215(7) 0.0279(2) Uani 1 1 d . . . . .
P1 P 0.83780(7) 0.59317(6) -0.17199(7) 0.02234(19) Uani 1 1 d . . . . .
P2 P 0.85091(7) 0.71470(5) 0.10221(6) 0.01973(18) Uani 1 1 d . . . . .
P3 P 0.82604(6) 0.96629(5) 0.27013(6) 0.01873(18) Uani 1 1 d . . . . .
F1 F 1.3593(2) 0.91265(19) 0.0239(3) 0.0851(10) Uani 1 1 d . . . . .
F2 F 1.39812(18) 1.05950(19) 0.0122(2) 0.0646(7) Uani 1 1 d . . . . .
F3 F 1.3483(2) 0.9803(3) 0.1618(2) 0.0847(10) Uani 1 1 d . . . . .
O1 O 1.1236(2) 0.94227(17) 0.1904(2) 0.0377(6) Uani 1 1 d . . . . .
O2 O 1.1843(2) 1.0355(3) 0.0205(2) 0.0649(9) Uani 1 1 d . . . . .
O3 O 1.1677(2) 1.11051(19) 0.1792(3) 0.0605(9) Uani 1 1 d . . . . .
C1 C 0.4828(4) 0.7047(3) -0.0381(5) 0.0673(15) Uani 1 1 d . . . . .
H1 H 0.4084 0.7274 -0.0103 0.081 Uiso 1 1 calc R U . . .
C2 C 0.5653(4) 0.7452(3) -0.1312(5) 0.0738(16) Uani 1 1 d . . . . .
H10 H 0.5483 0.7965 -0.1679 0.089 Uiso 1 1 calc R U . . .
C3 C 0.6745(4) 0.7132(3) -0.1741(4) 0.0497(11) Uani 1 1 d . . . . .
H11 H 0.7318 0.7421 -0.2399 0.060 Uiso 1 1 calc R U . . .
C4 C 0.6993(3) 0.6391(2) -0.1205(3) 0.0284(7) Uani 1 1 d . . . . .
C5 C 0.8709(3) 0.5980(2) -0.0625(3) 0.0257(7) Uani 1 1 d . . . . .
H38 H 0.8115 0.5656 0.0046 0.031 Uiso 1 1 calc R U . . .
H39 H 0.9417 0.5630 -0.0833 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8823(3) 0.7025(2) -0.0379(2) 0.0221(7) Uani 1 1 d . . . . .
H37 H 0.8311 0.7442 -0.0524 0.026 Uiso 1 1 calc R U . . .
H36 H 0.9594 0.7247 -0.0880 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9012(3) 0.8309(2) 0.1080(2) 0.0213(6) Uani 1 1 d . . . . .
H26 H 0.9808 0.8360 0.0513 0.026 Uiso 1 1 calc R U . . .
H27 H 0.8596 0.8810 0.0901 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8898(3) 0.8510(2) 0.2213(2) 0.0206(6) Uani 1 1 d . . . . .
H25 H 0.9646 0.8490 0.2152 0.025 Uiso 1 1 calc R U . . .
H24 H 0.8441 0.7999 0.2753 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6811(3) 0.9610(2) 0.3105(2) 0.0231(7) Uani 1 1 d . . . . .
C10 C 0.6351(3) 1.0212(3) 0.2602(3) 0.0341(8) Uani 1 1 d . . . . .
H12 H 0.6809 1.0649 0.2018 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5213(3) 1.0165(3) 0.2966(4) 0.0454(10) Uani 1 1 d . . . . .
H13 H 0.4892 1.0571 0.2627 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4550(3) 0.9537(3) 0.3810(3) 0.0461(10) Uani 1 1 d . . . . .
H2 H 0.3773 0.9518 0.4057 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8493(4) 0.2822(3) -0.2665(3) 0.0437(10) Uani 1 1 d . . . . .
H3 H 0.8518 0.2177 -0.2869 0.052 Uiso 1 1 calc R U . . .
C14 C 0.8689(4) 0.3568(3) -0.3425(3) 0.0534(12) Uani 1 1 d . . . . .
H42 H 0.8836 0.3432 -0.4143 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8672(4) 0.4514(3) -0.3145(3) 0.0415(10) Uani 1 1 d . . . . .
H4 H 0.8820 0.5027 -0.3671 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8436(3) 0.4702(2) -0.2086(3) 0.0252(7) Uani 1 1 d . . . . .
C17 C 0.9352(3) 0.6646(3) -0.2850(3) 0.0337(8) Uani 1 1 d . . . . .
H6 H 0.9198 0.6613 -0.3461 0.051 Uiso 1 1 calc R U . . .
H5 H 1.0108 0.6406 -0.3078 0.051 Uiso 1 1 calc R U . . .
H7 H 0.9290 0.7315 -0.2636 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5051(3) 0.6317(3) 0.0163(4) 0.0591(13) Uani 1 1 d . . . . .
H9 H 0.4465 0.6038 0.0820 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6133(3) 0.5980(3) -0.0240(3) 0.0453(10) Uani 1 1 d . . . . .
H8 H 0.6289 0.5469 0.0140 0.054 Uiso 1 1 calc R U . . .
C20 C 0.6127(3) 0.8966(2) 0.3958(3) 0.0305(8) Uani 1 1 d . . . . .
H15 H 0.6439 0.8553 0.4299 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5000(3) 0.8931(3) 0.4306(3) 0.0404(9) Uani 1 1 d . . . . .
H14 H 0.4535 0.8493 0.4884 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8419(3) 0.9928(2) 0.3858(2) 0.0225(7) Uani 1 1 d . . . . .
C23 C 0.8419(3) 0.9188(2) 0.4567(3) 0.0280(7) Uani 1 1 d . . . . .
H16 H 0.8367 0.8537 0.4420 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8495(3) 0.9403(3) 0.5483(3) 0.0345(8) Uani 1 1 d . . . . .
H20 H 0.8488 0.8901 0.5970 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8582(3) 1.0353(3) 0.5693(3) 0.0381(9) Uani 1 1 d . . . . .
H19 H 0.8636 1.0499 0.6322 0.046 Uiso 1 1 calc R U . . .
C26 C 0.8590(3) 1.1087(3) 0.4988(3) 0.0392(9) Uani 1 1 d . . . . .
H17 H 0.8657 1.1735 0.5130 0.047 Uiso 1 1 calc R U . . .
C27 C 0.8500(3) 1.0880(2) 0.4075(3) 0.0295(7) Uani 1 1 d . . . . .
H18 H 0.8494 1.1386 0.3597 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8921(3) 1.0551(2) 0.1623(3) 0.0244(7) Uani 1 1 d . . . . .
H22 H 0.8797 1.0405 0.1012 0.037 Uiso 1 1 calc R U . . .
H21 H 0.9723 1.0552 0.1370 0.037 Uiso 1 1 calc R U . . .
H23 H 0.8605 1.1186 0.1894 0.037 Uiso 1 1 calc R U . . .
C29 C 0.9206(3) 0.6237(2) 0.1394(3) 0.0287(7) Uani 1 1 d . . . . .
H29 H 0.9088 0.6347 0.2130 0.043 Uiso 1 1 calc R U . . .
H28 H 1.0006 0.6254 0.0866 0.043 Uiso 1 1 calc R U . . .
H30 H 0.8908 0.5606 0.1390 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7027(3) 0.7075(2) 0.1862(2) 0.0230(7) Uani 1 1 d . . . . .
C31 C 0.6369(3) 0.7691(2) 0.1593(3) 0.0310(8) Uani 1 1 d . . . . .
H35 H 0.6707 0.8160 0.1009 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5223(3) 0.7609(3) 0.2183(3) 0.0410(9) Uani 1 1 d . . . . .
H34 H 0.4769 0.8017 0.1998 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4734(3) 0.6937(3) 0.3044(4) 0.0480(10) Uani 1 1 d . . . . .
H33 H 0.3945 0.6884 0.3449 0.058 Uiso 1 1 calc R U . . .
C34 C 0.5388(3) 0.6342(3) 0.3316(3) 0.0484(10) Uani 1 1 d . . . . .
H32 H 0.5046 0.5886 0.3912 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6538(3) 0.6404(2) 0.2728(3) 0.0347(8) Uani 1 1 d . . . . .
H31 H 0.6987 0.5993 0.2915 0.042 Uiso 1 1 calc R U . . .
C36 C 0.8227(3) 0.3948(2) -0.1319(3) 0.0291(7) Uani 1 1 d . . . . .
H41 H 0.8059 0.4078 -0.0593 0.035 Uiso 1 1 calc R U . . .
C37 C 0.8264(3) 0.3005(2) -0.1621(3) 0.0333(8) Uani 1 1 d . . . . .
H40 H 0.8130 0.2488 -0.1104 0.040 Uiso 1 1 calc R U . . .
C38 C 1.3299(3) 0.9916(3) 0.0778(3) 0.0393(9) Uani 1 1 d . . . . .
O1H O 0.7816(5) 0.3358(4) 0.4619(4) 0.1289(18) Uani 1 1 d D . . . .
H1H H 0.780(4) 0.4097(15) 0.463(6) 0.193 Uiso 1 1 d D U . . .
H2H H 0.776(4) 0.328(5) 0.392(3) 0.193 Uiso 1 1 d D U . . .
S3 S 0.80780(8) 0.32432(6) 0.15876(7) 0.0333(2) Uani 1 1 d . . . . .
F7 F 0.6150(3) 0.3803(3) 0.1898(4) 0.1174(14) Uani 1 1 d . . . . .
F8 F 0.6374(2) 0.3956(2) 0.3275(2) 0.0808(9) Uani 1 1 d . . . . .
O7 O 0.8463(3) 0.41784(19) 0.1116(2) 0.0573(8) Uani 1 1 d . . . . .
O8 O 0.8198(3) 0.25571(19) 0.0814(2) 0.0596(9) Uani 1 1 d . . . . .
O9 O 0.8453(2) 0.2877(2) 0.2335(2) 0.0517(7) Uani 1 1 d D . . . .
F9 F 0.6123(3) 0.2568(2) 0.2882(4) 0.1313(17) Uani 1 1 d . . . . .
C40 C 0.6611(4) 0.3388(3) 0.2470(5) 0.0660(14) Uani 1 1 d . . . . .
S2 S 0.81216(9) 0.62176(7) 0.47826(8) 0.0408(2) Uani 1 1 d . . . . .
F4 F 0.6432(3) 0.5526(3) 0.6585(2) 0.1003(12) Uani 1 1 d . . . . .
F5 F 0.6173(3) 0.5606(3) 0.5199(3) 0.0956(11) Uani 1 1 d . . . . .
F6 F 0.6139(3) 0.6901(3) 0.6019(3) 0.1122(13) Uani 1 1 d . . . . .
O4 O 0.8471(3) 0.6691(2) 0.5446(2) 0.0554(8) Uani 1 1 d . . . . .
O5 O 0.8135(3) 0.6802(2) 0.3915(2) 0.0532(8) Uani 1 1 d . . . . .
O6 O 0.8537(3) 0.5262(2) 0.4519(3) 0.0785(11) Uani 1 1 d D . . . .
C39 C 0.6636(5) 0.6048(4) 0.5703(4) 0.0690(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.429(3) . ?
S1 O1 1.429(2) . ?
S1 O3 1.440(3) . ?
S1 C38 1.819(4) . ?
P1 C17 1.770(3) . ?
P1 C4 1.786(3) . ?
P1 C16 1.798(3) . ?
P1 C5 1.803(3) . ?
P2 C29 1.775(3) . ?
P2 C30 1.789(3) . ?
P2 C7 1.797(3) . ?
P2 C6 1.803(3) . ?
P3 C28 1.781(3) . ?
P3 C9 1.790(3) . ?
P3 C22 1.790(3) . ?
P3 C8 1.802(3) . ?
F1 C38 1.301(4) . ?
F2 C38 1.319(4) . ?
F3 C38 1.318(4) . ?
C1 C2 1.349(7) . ?
C1 C18 1.357(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(6) . ?
C2 H10 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H11 0.9500 . ?
C4 C19 1.396(5) . ?
C5 C6 1.540(4) . ?
C5 H38 0.9900 . ?
C5 H39 0.9900 . ?
C6 H37 0.9900 . ?
C6 H36 0.9900 . ?
C7 C8 1.550(4) . ?
C7 H26 0.9900 . ?
C7 H27 0.9900 . ?
C8 H25 0.9900 . ?
C8 H24 0.9900 . ?
C9 C10 1.396(5) . ?
C9 C20 1.398(5) . ?
C10 C11 1.392(5) . ?
C10 H12 0.9500 . ?
C11 C12 1.371(6) . ?
C11 H13 0.9500 . ?
C12 C21 1.382(6) . ?
C12 H2 0.9500 . ?
C13 C37 1.368(5) . ?
C13 C14 1.382(5) . ?
C13 H3 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H42 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H4 0.9500 . ?
C16 C36 1.393(5) . ?
C17 H6 0.9800 . ?
C17 H5 0.9800 . ?
C17 H7 0.9800 . ?
C18 C19 1.385(6) . ?
C18 H9 0.9500 . ?
C19 H8 0.9500 . ?
C20 C21 1.381(5) . ?
C20 H15 0.9500 . ?
C21 H14 0.9500 . ?
C22 C27 1.392(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.382(4) . ?
C23 H16 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H20 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H19 0.9500 . ?
C26 C27 1.385(5) . ?
C26 H17 0.9500 . ?
C27 H18 0.9500 . ?
C28 H22 0.9800 . ?
C28 H21 0.9800 . ?
C28 H23 0.9800 . ?
C29 H29 0.9800 . ?
C29 H28 0.9800 . ?
C29 H30 0.9800 . ?
C30 C35 1.385(4) . ?
C30 C31 1.398(4) . ?
C31 C32 1.380(5) . ?
C31 H35 0.9500 . ?
C32 C33 1.383(6) . ?
C32 H34 0.9500 . ?
C33 C34 1.380(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(5) . ?
C34 H32 0.9500 . ?
C35 H31 0.9500 . ?
C36 C37 1.389(4) . ?
C36 H41 0.9500 . ?
C37 H40 0.9500 . ?
O1H H1H 1.029(19) . ?
O1H H2H 1.032(19) . ?
S3 O8 1.422(3) . ?
S3 O7 1.423(3) . ?
S3 O9 1.442(3) . ?
S3 C40 1.788(5) . ?
F7 C40 1.344(6) . ?
F8 C40 1.307(6) . ?
F9 C40 1.299(5) . ?
S2 O5 1.422(3) . ?
S2 O6 1.424(3) . ?
S2 O4 1.427(3) . ?
S2 C39 1.819(5) . ?
F4 C39 1.309(5) . ?
F5 C39 1.334(6) . ?
F6 C39 1.335(7) . ?

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
O2 S1 O1 115.65(18) . . ?
O2 S1 O3 113.8(2) . . ?
O1 S1 O3 114.55(17) . . ?
O2 S1 C38 102.55(18) . . ?
O1 S1 C38 104.28(16) . . ?
O3 S1 C38 103.94(18) . . ?
C17 P1 C4 111.35(17) . . ?
C17 P1 C16 111.05(16) . . ?
C4 P1 C16 109.88(15) . . ?
C17 P1 C5 108.40(16) . . ?
C4 P1 C5 106.92(15) . . ?
C16 P1 C5 109.11(14) . . ?
C29 P2 C30 111.98(16) . . ?
C29 P2 C7 109.70(15) . . ?
C30 P2 C7 111.23(14) . . ?
C29 P2 C6 110.21(15) . . ?
C30 P2 C6 107.15(15) . . ?
C7 P2 C6 106.40(14) . . ?
C28 P3 C9 109.48(15) . . ?
C28 P3 C22 110.94(15) . . ?
C9 P3 C22 109.80(14) . . ?
C28 P3 C8 109.01(14) . . ?
C9 P3 C8 109.18(14) . . ?
C22 P3 C8 108.40(14) . . ?
C2 C1 C18 120.6(4) . . ?
C2 C1 H1 119.7 . . ?
C18 C1 H1 119.7 . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 H10 119.5 . . ?
C3 C2 H10 119.5 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H11 120.3 . . ?
C2 C3 H11 120.3 . . ?
C3 C4 C19 118.9(3) . . ?
C3 C4 P1 121.9(3) . . ?
C19 C4 P1 119.2(3) . . ?
C6 C5 P1 111.4(2) . . ?
C6 C5 H38 109.4 . . ?
P1 C5 H38 109.4 . . ?
C6 C5 H39 109.4 . . ?
P1 C5 H39 109.4 . . ?
H38 C5 H39 108.0 . . ?
C5 C6 P2 112.2(2) . . ?
C5 C6 H37 109.2 . . ?
P2 C6 H37 109.2 . . ?
C5 C6 H36 109.2 . . ?
P2 C6 H36 109.2 . . ?
H37 C6 H36 107.9 . . ?
C8 C7 P2 113.8(2) . . ?
C8 C7 H26 108.8 . . ?
P2 C7 H26 108.8 . . ?
C8 C7 H27 108.8 . . ?
P2 C7 H27 108.8 . . ?
H26 C7 H27 107.7 . . ?
C7 C8 P3 112.1(2) . . ?
C7 C8 H25 109.2 . . ?
P3 C8 H25 109.2 . . ?
C7 C8 H24 109.2 . . ?
P3 C8 H24 109.2 . . ?
H25 C8 H24 107.9 . . ?
C10 C9 C20 119.8(3) . . ?
C10 C9 P3 121.2(3) . . ?
C20 C9 P3 119.0(2) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H12 120.4 . . ?
C9 C10 H12 120.4 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H13 119.8 . . ?
C10 C11 H13 119.8 . . ?
C11 C12 C21 120.8(4) . . ?
C11 C12 H2 119.6 . . ?
C21 C12 H2 119.6 . . ?
C37 C13 C14 120.6(3) . . ?
C37 C13 H3 119.7 . . ?
C14 C13 H3 119.7 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H42 119.8 . . ?
C15 C14 H42 119.8 . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H4 120.5 . . ?
C16 C15 H4 120.5 . . ?
C15 C16 C36 120.3(3) . . ?
C15 C16 P1 118.7(3) . . ?
C36 C16 P1 121.0(2) . . ?
P1 C17 H6 109.5 . . ?
P1 C17 H5 109.5 . . ?
H6 C17 H5 109.5 . . ?
P1 C17 H7 109.5 . . ?
H6 C17 H7 109.5 . . ?
H5 C17 H7 109.5 . . ?
C1 C18 C19 120.0(5) . . ?
C1 C18 H9 120.0 . . ?
C19 C18 H9 120.0 . . ?
C18 C19 C4 120.0(4) . . ?
C18 C19 H8 120.0 . . ?
C4 C19 H8 120.0 . . ?
C21 C20 C9 120.1(3) . . ?
C21 C20 H15 120.0 . . ?
C9 C20 H15 120.0 . . ?
C20 C21 C12 119.7(4) . . ?
C20 C21 H14 120.1 . . ?
C12 C21 H14 120.1 . . ?
C27 C22 C23 119.9(3) . . ?
C27 C22 P3 119.8(2) . . ?
C23 C22 P3 120.3(2) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H16 120.1 . . ?
C22 C23 H16 120.1 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H20 119.9 . . ?
C25 C24 H20 119.9 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H19 119.9 . . ?
C24 C25 H19 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H17 119.9 . . ?
C27 C26 H17 119.9 . . ?
C26 C27 C22 119.8(3) . . ?
C26 C27 H18 120.1 . . ?
C22 C27 H18 120.1 . . ?
P3 C28 H22 109.5 . . ?
P3 C28 H21 109.5 . . ?
H22 C28 H21 109.5 . . ?
P3 C28 H23 109.5 . . ?
H22 C28 H23 109.5 . . ?
H21 C28 H23 109.5 . . ?
P2 C29 H29 109.5 . . ?
P2 C29 H28 109.5 . . ?
H29 C29 H28 109.5 . . ?
P2 C29 H30 109.5 . . ?
H29 C29 H30 109.5 . . ?
H28 C29 H30 109.5 . . ?
C35 C30 C31 120.6(3) . . ?
C35 C30 P2 121.3(3) . . ?
C31 C30 P2 118.0(2) . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H35 120.4 . . ?
C30 C31 H35 120.4 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H34 119.9 . . ?
C33 C32 H34 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H32 119.7 . . ?
C35 C34 H32 119.7 . . ?
C34 C35 C30 119.1(3) . . ?
C34 C35 H31 120.4 . . ?
C30 C35 H31 120.4 . . ?
C37 C36 C16 119.7(3) . . ?
C37 C36 H41 120.1 . . ?
C16 C36 H41 120.1 . . ?
C13 C37 C36 119.9(3) . . ?
C13 C37 H40 120.1 . . ?
C36 C37 H40 120.1 . . ?
F1 C38 F3 108.2(3) . . ?
F1 C38 F2 106.9(3) . . ?
F3 C38 F2 106.7(3) . . ?
F1 C38 S1 111.6(3) . . ?
F3 C38 S1 111.6(3) . . ?
F2 C38 S1 111.6(2) . . ?
H1H O1H H2H 99(3) . . ?
O8 S3 O7 113.94(18) . . ?
O8 S3 O9 112.44(16) . . ?
O7 S3 O9 115.52(19) . . ?
O8 S3 C40 106.0(2) . . ?
O7 S3 C40 104.7(2) . . ?
O9 S3 C40 102.7(2) . . ?
F9 C40 F8 108.5(5) . . ?
F9 C40 F7 108.1(4) . . ?
F8 C40 F7 105.8(4) . . ?
F9 C40 S3 111.7(3) . . ?
F8 C40 S3 112.8(3) . . ?
F7 C40 S3 109.7(4) . . ?
O5 S2 O6 116.2(2) . . ?
O5 S2 O4 114.73(17) . . ?
O6 S2 O4 114.6(2) . . ?
O5 S2 C39 102.2(2) . . ?
O6 S2 C39 103.5(3) . . ?
O4 S2 C39 103.0(2) . . ?
F4 C39 F5 107.5(4) . . ?
F4 C39 F6 108.0(5) . . ?
F5 C39 F6 108.6(5) . . ?
F4 C39 S2 112.3(4) . . ?
F5 C39 S2 110.6(4) . . ?
F6 C39 S2 109.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C3 0.4(8) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C2 C3 C4 C19 0.1(6) . . . . ?
C2 C3 C4 P1 179.1(3) . . . . ?
C17 P1 C4 C3 7.9(4) . . . . ?
C16 P1 C4 C3 -115.5(3) . . . . ?
C5 P1 C4 C3 126.2(3) . . . . ?
C17 P1 C4 C19 -173.1(3) . . . . ?
C16 P1 C4 C19 63.5(3) . . . . ?
C5 P1 C4 C19 -54.8(3) . . . . ?
C17 P1 C5 C6 51.5(3) . . . . ?
C4 P1 C5 C6 -68.6(3) . . . . ?
C16 P1 C5 C6 172.6(2) . . . . ?
P1 C5 C6 P2 153.07(17) . . . . ?
C29 P2 C6 C5 46.9(3) . . . . ?
C30 P2 C6 C5 -75.2(2) . . . . ?
C7 P2 C6 C5 165.8(2) . . . . ?
C29 P2 C7 C8 -56.2(3) . . . . ?
C30 P2 C7 C8 68.2(3) . . . . ?
C6 P2 C7 C8 -175.4(2) . . . . ?
P2 C7 C8 P3 -130.89(19) . . . . ?
C28 P3 C8 C7 -47.7(3) . . . . ?
C9 P3 C8 C7 71.8(2) . . . . ?
C22 P3 C8 C7 -168.6(2) . . . . ?
C28 P3 C9 C10 -0.4(3) . . . . ?
C22 P3 C9 C10 121.6(3) . . . . ?
C8 P3 C9 C10 -119.7(3) . . . . ?
C28 P3 C9 C20 -179.0(2) . . . . ?
C22 P3 C9 C20 -56.9(3) . . . . ?
C8 P3 C9 C20 61.8(3) . . . . ?
C20 C9 C10 C11 0.4(5) . . . . ?
P3 C9 C10 C11 -178.1(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C21 -0.8(6) . . . . ?
C37 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C14 C15 C16 C36 0.4(6) . . . . ?
C14 C15 C16 P1 -178.3(3) . . . . ?
C17 P1 C16 C15 -34.1(3) . . . . ?
C4 P1 C16 C15 89.6(3) . . . . ?
C5 P1 C16 C15 -153.5(3) . . . . ?
C17 P1 C16 C36 147.2(3) . . . . ?
C4 P1 C16 C36 -89.1(3) . . . . ?
C5 P1 C16 C36 27.8(3) . . . . ?
C2 C1 C18 C19 -0.2(7) . . . . ?
C1 C18 C19 C4 0.0(6) . . . . ?
C3 C4 C19 C18 0.0(5) . . . . ?
P1 C4 C19 C18 -179.0(3) . . . . ?
C10 C9 C20 C21 -0.4(5) . . . . ?
P3 C9 C20 C21 178.2(2) . . . . ?
C9 C20 C21 C12 -0.2(5) . . . . ?
C11 C12 C21 C20 0.8(5) . . . . ?
C28 P3 C22 C27 30.2(3) . . . . ?
C9 P3 C22 C27 -90.9(3) . . . . ?
C8 P3 C22 C27 149.9(3) . . . . ?
C28 P3 C22 C23 -152.3(3) . . . . ?
C9 P3 C22 C23 86.6(3) . . . . ?
C8 P3 C22 C23 -32.6(3) . . . . ?
C27 C22 C23 C24 0.3(5) . . . . ?
P3 C22 C23 C24 -177.3(3) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C25 C26 C27 C22 -1.0(5) . . . . ?
C23 C22 C27 C26 0.6(5) . . . . ?
P3 C22 C27 C26 178.1(3) . . . . ?
C29 P2 C30 C35 3.4(3) . . . . ?
C7 P2 C30 C35 -119.8(3) . . . . ?
C6 P2 C30 C35 124.3(3) . . . . ?
C29 P2 C30 C31 -174.0(2) . . . . ?
C7 P2 C30 C31 62.9(3) . . . . ?
C6 P2 C30 C31 -53.0(3) . . . . ?
C35 C30 C31 C32 -1.4(5) . . . . ?
P2 C30 C31 C32 175.9(2) . . . . ?
C30 C31 C32 C33 1.1(5) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C33 C34 C35 C30 0.2(6) . . . . ?
C31 C30 C35 C34 0.8(5) . . . . ?
P2 C30 C35 C34 -176.5(3) . . . . ?
C15 C16 C36 C37 0.5(5) . . . . ?
P1 C16 C36 C37 179.2(3) . . . . ?
C14 C13 C37 C36 0.0(6) . . . . ?
C16 C36 C37 C13 -0.7(5) . . . . ?
O2 S1 C38 F1 -61.2(3) . . . . ?
O1 S1 C38 F1 59.8(3) . . . . ?
O3 S1 C38 F1 -179.9(3) . . . . ?
O2 S1 C38 F3 177.6(3) . . . . ?
O1 S1 C38 F3 -61.4(3) . . . . ?
O3 S1 C38 F3 58.9(3) . . . . ?
O2 S1 C38 F2 58.4(3) . . . . ?
O1 S1 C38 F2 179.4(3) . . . . ?
O3 S1 C38 F2 -60.3(3) . . . . ?
O8 S3 C40 F9 53.1(5) . . . . ?
O7 S3 C40 F9 173.9(4) . . . . ?
O9 S3 C40 F9 -65.0(5) . . . . ?
O8 S3 C40 F8 175.6(3) . . . . ?
O7 S3 C40 F8 -63.5(4) . . . . ?
O9 S3 C40 F8 57.5(4) . . . . ?
O8 S3 C40 F7 -66.7(4) . . . . ?
O7 S3 C40 F7 54.1(4) . . . . ?
O9 S3 C40 F7 175.1(3) . . . . ?
O5 S2 C39 F4 -179.2(4) . . . . ?
O6 S2 C39 F4 59.8(4) . . . . ?
O4 S2 C39 F4 -59.9(4) . . . . ?
O5 S2 C39 F5 60.7(4) . . . . ?
O6 S2 C39 F5 -60.4(4) . . . . ?
O4 S2 C39 F5 179.9(4) . . . . ?
O5 S2 C39 F6 -59.1(4) . . . . ?
O6 S2 C39 F6 179.9(4) . . . . ?
O4 S2 C39 F6 60.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1H H1H O6 1.029(19) 1.895(19) 2.829(7) 149(4) .
O1H H2H O9 1.032(19) 2.034(19) 2.973(6) 150(4) .

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_q
_database_code_depnum_ccdc_archive 'CCDC 1861576'
_audit_update_record             
;
2018-08-11 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H55 F9 N O10 P3 S3'
_chemical_formula_weight         1190.04

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7151(9)
_cell_length_b                   14.6939(11)
_cell_length_c                   15.3772(12)
_cell_angle_alpha                77.042(2)
_cell_angle_beta                 81.897(2)
_cell_angle_gamma                72.530(3)
_cell_volume                     2662.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    396(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.319
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      396(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44853
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.684
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12195
_reflns_number_gt                9345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+3.1432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12195
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.70459(5) 0.48771(5) 0.33312(5) 0.02873(16) Uani 1 1 d . . . . .
O7 O 0.65094(18) 0.43159(17) 0.29728(15) 0.0423(5) Uani 1 1 d . . . . .
O8 O 0.6513(2) 0.59048(16) 0.31690(16) 0.0510(6) Uani 1 1 d . . . . .
O9 O 0.73758(17) 0.44736(16) 0.42370(13) 0.0358(5) Uani 1 1 d . . . . .
C48 C 0.8337(2) 0.4749(3) 0.2634(2) 0.0373(7) Uani 1 1 d . . . . .
F4 F 0.81618(17) 0.51996(17) 0.18000(12) 0.0556(6) Uani 1 1 d . . . . .
F5 F 0.90308(18) 0.5100(2) 0.29366(16) 0.0703(7) Uani 1 1 d . . . . .
F6 F 0.88332(16) 0.38132(15) 0.26284(14) 0.0550(6) Uani 1 1 d . . . . .
S3 S 1.27845(5) 0.40508(5) 0.13454(4) 0.02440(15) Uani 1 1 d . . . . .
P1 P 0.42788(5) 0.75593(4) 0.42618(4) 0.01459(13) Uani 1 1 d . . . . .
P2 P 0.08819(5) 0.66337(4) 0.36403(4) 0.01555(13) Uani 1 1 d . . . . .
P3 P 0.39477(5) 0.68454(4) 0.12315(4) 0.01446(13) Uani 1 1 d . . . . .
F7 F 1.16376(15) 0.37473(14) 0.02019(13) 0.0445(5) Uani 1 1 d . . . . .
F8 F 1.14214(18) 0.52547(14) 0.01910(14) 0.0529(5) Uani 1 1 d . . . . .
F9 F 1.06534(14) 0.44138(17) 0.12644(14) 0.0522(5) Uani 1 1 d . . . . .
C1A C 0.37413(19) 0.56799(16) 0.34726(16) 0.0179(5) Uani 1 1 d . . . . .
H1AA H 0.3892 0.5567 0.4088 0.027 Uiso 1 1 calc R U . . .
H1AB H 0.3273 0.5296 0.3414 0.027 Uiso 1 1 calc R U . . .
H1AC H 0.4423 0.5501 0.3112 0.027 Uiso 1 1 calc R U . . .
C98 C -0.5414(3) 0.8415(3) 0.8425(2) 0.0549(10) Uani 1 1 d . . . . .
H98A H -0.5307 0.8993 0.8547 0.082 Uiso 1 1 calc R U . . .
H98B H -0.6187 0.8452 0.8512 0.082 Uiso 1 1 calc R U . . .
H98C H -0.5012 0.7857 0.8825 0.082 Uiso 1 1 calc R U . . .
O6 O -0.4633(2) 0.7423(2) 0.64307(16) 0.0534(7) Uani 1 1 d . . . . .
O10 O 1.36784(16) 0.40609(15) 0.06570(14) 0.0342(5) Uani 1 1 d . . . . .
O11 O 1.25574(16) 0.48251(15) 0.18436(14) 0.0350(5) Uani 1 1 d . . . . .
O12 O 1.27795(19) 0.31154(16) 0.18716(15) 0.0422(5) Uani 1 1 d . . . . .
C1 C 0.6923(2) 0.9203(2) 0.3547(2) 0.0310(6) Uani 1 1 d . . . . .
H1 H 0.7459 0.9538 0.3411 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6250(2) 0.9254(2) 0.4330(2) 0.0315(6) Uani 1 1 d . . . . .
H9 H 0.6343 0.9614 0.4725 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5435(2) 0.87710(19) 0.45322(18) 0.0246(5) Uani 1 1 d . . . . .
H10 H 0.4978 0.8813 0.5059 0.029 Uiso 1 1 calc R U . . .
C4 C 0.53011(19) 0.82233(17) 0.39443(16) 0.0176(5) Uani 1 1 d . . . . .
C5 C 0.39019(18) 0.74112(17) 0.32204(15) 0.0148(4) Uani 1 1 d . . . . .
H11 H 0.3549 0.8059 0.2905 0.018 Uiso 1 1 calc R U . . .
H12 H 0.4591 0.7178 0.2872 0.018 Uiso 1 1 calc R U . . .
C6 C 0.31567(17) 0.67637(16) 0.31573(15) 0.0137(4) Uani 1 1 d . . . . .
C7 C 0.20428(18) 0.70846(17) 0.37271(15) 0.0154(4) Uani 1 1 d . . . . .
H26 H 0.1790 0.7789 0.3584 0.018 Uiso 1 1 calc R U . . .
H27 H 0.2205 0.6907 0.4350 0.018 Uiso 1 1 calc R U . . .
C8 C -0.0150(2) 0.69515(18) 0.45321(17) 0.0212(5) Uani 1 1 d . . . . .
C9 C 0.0090(2) 0.7127(2) 0.53143(19) 0.0351(7) Uani 1 1 d . . . . .
H22 H 0.0795 0.7160 0.5375 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0735(3) 0.7257(3) 0.6016(2) 0.0455(9) Uani 1 1 d . . . . .
H23 H -0.0579 0.7381 0.6544 0.055 Uiso 1 1 calc R U . . .
C11 C -0.1769(3) 0.7203(2) 0.5931(2) 0.0434(9) Uani 1 1 d . . . . .
H2 H -0.2310 0.7285 0.6404 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1313(2) 0.9478(2) 0.5659(2) 0.0324(6) Uani 1 1 d . . . . .
H3 H 0.0708 0.9872 0.5940 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1852(2) 0.8573(2) 0.61189(19) 0.0331(7) Uani 1 1 d . . . . .
H46 H 0.1608 0.8362 0.6708 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2757(2) 0.7975(2) 0.57089(17) 0.0248(5) Uani 1 1 d . . . . .
H45 H 0.3121 0.7366 0.6020 0.030 Uiso 1 1 calc R U . . .
C15 C 0.31094(18) 0.82966(17) 0.48282(16) 0.0179(5) Uani 1 1 d . . . . .
C16 C 0.4852(2) 0.64394(17) 0.49844(16) 0.0201(5) Uani 1 1 d . . . . .
H4 H 0.5095 0.6566 0.5497 0.030 Uiso 1 1 calc R U . . .
H5 H 0.5469 0.6052 0.4670 0.030 Uiso 1 1 calc R U . . .
H6 H 0.4300 0.6096 0.5176 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6805(2) 0.8660(2) 0.2967(2) 0.0312(6) Uani 1 1 d . . . . .
H8 H 0.7266 0.8623 0.2442 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6001(2) 0.8163(2) 0.31611(18) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.5928 0.7791 0.2769 0.029 Uiso 1 1 calc R U . . .
C19 C 0.02698(18) 0.71959(18) 0.25984(16) 0.0177(5) Uani 1 1 d . . . . .
C20 C 0.0258(2) 0.6660(2) 0.19622(18) 0.0262(6) Uani 1 1 d . . . . .
H18 H 0.0550 0.5988 0.2076 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0194(2) 0.7139(2) 0.11542(19) 0.0331(6) Uani 1 1 d . . . . .
H17 H -0.0207 0.6786 0.0726 0.040 Uiso 1 1 calc R U . . .
C22 C -0.0620(2) 0.8134(2) 0.09875(19) 0.0316(6) Uani 1 1 d . . . . .
H16 H -0.0917 0.8450 0.0445 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0611(2) 0.8666(2) 0.16201(19) 0.0285(6) Uani 1 1 d . . . . .
H15 H -0.0901 0.9338 0.1501 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0173(2) 0.82062(18) 0.24280(18) 0.0226(5) Uani 1 1 d . . . . .
H14 H -0.0173 0.8565 0.2855 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1254(2) 0.53428(17) 0.37760(18) 0.0222(5) Uani 1 1 d . . . . .
H21 H 0.0598 0.5133 0.3828 0.033 Uiso 1 1 calc R U . . .
H20 H 0.1641 0.5054 0.4307 0.033 Uiso 1 1 calc R U . . .
H19 H 0.1724 0.5147 0.3266 0.033 Uiso 1 1 calc R U . . .
C26 C -0.1209(2) 0.6900(2) 0.4448(2) 0.0296(6) Uani 1 1 d . . . . .
H25 H -0.1374 0.6781 0.3921 0.036 Uiso 1 1 calc R U . . .
C27 C -0.2015(2) 0.7028(2) 0.5154(2) 0.0374(7) Uani 1 1 d . . . . .
H24 H -0.2721 0.6996 0.5100 0.045 Uiso 1 1 calc R U . . .
C28 C 0.28962(18) 0.69787(17) 0.21628(15) 0.0149(4) Uani 1 1 d . . . . .
H42 H 0.2438 0.7646 0.2040 0.018 Uiso 1 1 calc R U . . .
H41 H 0.2432 0.6573 0.2127 0.018 Uiso 1 1 calc R U . . .
C29 C 0.47904(19) 0.76665(18) 0.10841(15) 0.0177(5) Uani 1 1 d . . . . .
C30 C 0.5925(2) 0.73330(19) 0.08826(17) 0.0236(5) Uani 1 1 d . . . . .
H28 H 0.6250 0.6682 0.0851 0.028 Uiso 1 1 calc R U . . .
C31 C 0.6572(2) 0.7973(2) 0.0729(2) 0.0304(6) Uani 1 1 d . . . . .
H32 H 0.7330 0.7751 0.0591 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6097(2) 0.8936(2) 0.07803(19) 0.0294(6) Uani 1 1 d . . . . .
H29 H 0.6533 0.9362 0.0675 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4965(2) 0.9271(2) 0.09887(18) 0.0276(6) Uani 1 1 d . . . . .
H30 H 0.4648 0.9919 0.1032 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4308(2) 0.86452(18) 0.11316(16) 0.0209(5) Uani 1 1 d . . . . .
H31 H 0.3549 0.8874 0.1259 0.025 Uiso 1 1 calc R U . . .
C35 C 0.48289(19) 0.56376(17) 0.13177(17) 0.0203(5) Uani 1 1 d . . . . .
H33 H 0.5309 0.5584 0.0779 0.030 Uiso 1 1 calc R U . . .
H34 H 0.4388 0.5192 0.1401 0.030 Uiso 1 1 calc R U . . .
H35 H 0.5265 0.5485 0.1819 0.030 Uiso 1 1 calc R U . . .
C36 C 0.31306(19) 0.71482(18) 0.02885(15) 0.0176(5) Uani 1 1 d . . . . .
C37 C 0.2309(2) 0.8028(2) 0.01422(17) 0.0255(6) Uani 1 1 d . . . . .
H40 H 0.2194 0.8464 0.0524 0.031 Uiso 1 1 calc R U . . .
C38 C 0.1666(2) 0.8252(2) -0.05692(19) 0.0328(6) Uani 1 1 d . . . . .
H39 H 0.1120 0.8841 -0.0670 0.039 Uiso 1 1 calc R U . . .
C39 C 0.1834(2) 0.7599(2) -0.11346(19) 0.0344(7) Uani 1 1 d . . . . .
H38 H 0.1392 0.7747 -0.1608 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2651(3) 0.6732(2) -0.10000(19) 0.0351(7) Uani 1 1 d . . . . .
H37 H 0.2769 0.6303 -0.1389 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3302(2) 0.6497(2) -0.02830(18) 0.0268(6) Uani 1 1 d . . . . .
H36 H 0.3848 0.5908 -0.0186 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2570(2) 0.92096(19) 0.43642(18) 0.0243(5) Uani 1 1 d . . . . .
H44 H 0.2811 0.9424 0.3775 0.029 Uiso 1 1 calc R U . . .
C43 C 0.1666(2) 0.9800(2) 0.4788(2) 0.0312(6) Uani 1 1 d . . . . .
H43 H 0.1302 1.0411 0.4482 0.037 Uiso 1 1 calc R U . . .
C99 C -0.4318(3) 0.8939(2) 0.7069(2) 0.0377(7) Uani 1 1 d . . . . .
H99A H -0.4380 0.9431 0.7407 0.057 Uiso 1 1 calc R U . . .
H99B H -0.3563 0.8548 0.7028 0.057 Uiso 1 1 calc R U . . .
H99C H -0.4545 0.9241 0.6479 0.057 Uiso 1 1 calc R U . . .
N1 N -0.50156(19) 0.83307(18) 0.75103(17) 0.0327(5) Uani 1 1 d . . . . .
C47 C -0.5061(3) 0.7597(3) 0.7159(2) 0.0417(8) Uani 1 1 d . . . . .
H48 H -0.5453 0.7179 0.7499 0.050 Uiso 1 1 calc R U . . .
C49 C 1.1565(2) 0.4384(2) 0.07211(19) 0.0295(6) Uani 1 1 d . . . . .
S1 S 0.10815(5) 1.01349(4) 0.18458(4) 0.02038(14) Uani 1 1 d . . . . .
F1 F 0.16868(16) 1.12836(15) 0.26167(13) 0.0478(5) Uani 1 1 d . . . . .
F2 F 0.09514(17) 1.19822(13) 0.13793(16) 0.0553(6) Uani 1 1 d . . . . .
F3 F 0.26075(15) 1.10488(14) 0.13619(13) 0.0448(5) Uani 1 1 d . . . . .
O2 O 0.18815(15) 0.93273(13) 0.23344(13) 0.0301(4) Uani 1 1 d . . . . .
O3 O 0.10899(18) 1.01024(15) 0.09198(13) 0.0342(5) Uani 1 1 d . . . . .
O4 O 0.00085(15) 1.03973(14) 0.23149(14) 0.0318(5) Uani 1 1 d . . . . .
C44 C 0.1606(2) 1.1170(2) 0.17958(19) 0.0293(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O8 1.437(2) . ?
S2 O7 1.448(2) . ?
S2 O9 1.453(2) . ?
S2 C48 1.814(3) . ?
C48 F4 1.320(4) . ?
C48 F5 1.326(4) . ?
C48 F6 1.331(4) . ?
S3 O12 1.431(2) . ?
S3 O10 1.4410(19) . ?
S3 O11 1.448(2) . ?
S3 C49 1.821(3) . ?
P1 C16 1.778(2) . ?
P1 C15 1.798(2) . ?
P1 C4 1.802(2) . ?
P1 C5 1.810(2) . ?
P2 C25 1.782(2) . ?
P2 C19 1.796(2) . ?
P2 C8 1.798(2) . ?
P2 C7 1.821(2) . ?
P3 C35 1.779(2) . ?
P3 C36 1.799(2) . ?
P3 C29 1.800(2) . ?
P3 C28 1.818(2) . ?
F7 C49 1.335(3) . ?
F8 C49 1.330(3) . ?
F9 C49 1.325(3) . ?
C1A C6 1.539(3) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C98 N1 1.446(4) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
O6 C47 1.220(4) . ?
C1 C17 1.372(4) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(4) . ?
C2 H9 0.9300 . ?
C3 C4 1.395(3) . ?
C3 H10 0.9300 . ?
C4 C18 1.396(3) . ?
C5 C6 1.556(3) . ?
C5 H11 0.9700 . ?
C5 H12 0.9700 . ?
C6 C28 1.553(3) . ?
C6 C7 1.559(3) . ?
C7 H26 0.9700 . ?
C7 H27 0.9700 . ?
C8 C9 1.377(4) . ?
C8 C26 1.397(4) . ?
C9 C10 1.397(4) . ?
C9 H22 0.9300 . ?
C10 C11 1.367(5) . ?
C10 H23 0.9300 . ?
C11 C27 1.372(5) . ?
C11 H2 0.9300 . ?
C12 C43 1.377(4) . ?
C12 C13 1.380(4) . ?
C12 H3 0.9300 . ?
C13 C14 1.390(4) . ?
C13 H46 0.9300 . ?
C14 C15 1.388(4) . ?
C14 H45 0.9300 . ?
C15 C42 1.391(4) . ?
C16 H4 0.9600 . ?
C16 H5 0.9600 . ?
C16 H6 0.9600 . ?
C17 C18 1.390(4) . ?
C17 H8 0.9300 . ?
C18 H7 0.9300 . ?
C19 C20 1.390(4) . ?
C19 C24 1.398(3) . ?
C20 C21 1.391(4) . ?
C20 H18 0.9300 . ?
C21 C22 1.375(4) . ?
C21 H17 0.9300 . ?
C22 C23 1.382(4) . ?
C22 H16 0.9300 . ?
C23 C24 1.379(4) . ?
C23 H15 0.9300 . ?
C24 H14 0.9300 . ?
C25 H21 0.9600 . ?
C25 H20 0.9600 . ?
C25 H19 0.9600 . ?
C26 C27 1.388(4) . ?
C26 H25 0.9300 . ?
C27 H24 0.9300 . ?
C28 H42 0.9700 . ?
C28 H41 0.9700 . ?
C29 C30 1.391(3) . ?
C29 C34 1.398(3) . ?
C30 C31 1.388(4) . ?
C30 H28 0.9300 . ?
C31 C32 1.377(4) . ?
C31 H32 0.9300 . ?
C32 C33 1.390(4) . ?
C32 H29 0.9300 . ?
C33 C34 1.382(4) . ?
C33 H30 0.9300 . ?
C34 H31 0.9300 . ?
C35 H33 0.9600 . ?
C35 H34 0.9600 . ?
C35 H35 0.9600 . ?
C36 C41 1.390(3) . ?
C36 C37 1.392(3) . ?
C37 C38 1.379(4) . ?
C37 H40 0.9300 . ?
C38 C39 1.386(4) . ?
C38 H39 0.9300 . ?
C39 C40 1.375(4) . ?
C39 H38 0.9300 . ?
C40 C41 1.391(4) . ?
C40 H37 0.9300 . ?
C41 H36 0.9300 . ?
C42 C43 1.393(4) . ?
C42 H44 0.9300 . ?
C43 H43 0.9300 . ?
C99 N1 1.442(4) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
N1 C47 1.329(4) . ?
C47 H48 0.9300 . ?
S1 O3 1.434(2) . ?
S1 O4 1.4359(19) . ?
S1 O2 1.4486(19) . ?
S1 C44 1.818(3) . ?
F1 C44 1.332(3) . ?
F2 C44 1.319(3) . ?
F3 C44 1.332(3) . ?

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
O8 S2 O7 114.14(15) . . ?
O8 S2 O9 114.28(14) . . ?
O7 S2 O9 115.26(13) . . ?
O8 S2 C48 104.55(15) . . ?
O7 S2 C48 101.95(15) . . ?
O9 S2 C48 104.65(13) . . ?
F4 C48 F5 108.8(3) . . ?
F4 C48 F6 108.0(3) . . ?
F5 C48 F6 107.4(3) . . ?
F4 C48 S2 110.9(2) . . ?
F5 C48 S2 111.6(2) . . ?
F6 C48 S2 110.0(2) . . ?
O12 S3 O10 115.67(13) . . ?
O12 S3 O11 115.38(14) . . ?
O10 S3 O11 113.65(12) . . ?
O12 S3 C49 103.13(14) . . ?
O10 S3 C49 103.67(13) . . ?
O11 S3 C49 102.98(13) . . ?
C16 P1 C15 110.53(12) . . ?
C16 P1 C4 109.19(11) . . ?
C15 P1 C4 107.60(11) . . ?
C16 P1 C5 113.51(11) . . ?
C15 P1 C5 110.34(11) . . ?
C4 P1 C5 105.38(11) . . ?
C25 P2 C19 110.45(12) . . ?
C25 P2 C8 106.61(12) . . ?
C19 P2 C8 107.91(11) . . ?
C25 P2 C7 112.65(11) . . ?
C19 P2 C7 110.86(11) . . ?
C8 P2 C7 108.13(11) . . ?
C35 P3 C36 110.11(12) . . ?
C35 P3 C29 108.68(11) . . ?
C36 P3 C29 109.51(11) . . ?
C35 P3 C28 112.55(11) . . ?
C36 P3 C28 102.31(10) . . ?
C29 P3 C28 113.51(11) . . ?
C6 C1A H1AA 109.5 . . ?
C6 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C6 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N1 C98 H98A 109.5 . . ?
N1 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N1 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C17 C1 C2 120.2(3) . . ?
C17 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H9 119.8 . . ?
C3 C2 H9 119.8 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H10 120.0 . . ?
C4 C3 H10 120.0 . . ?
C3 C4 C18 119.2(2) . . ?
C3 C4 P1 118.31(19) . . ?
C18 C4 P1 122.41(19) . . ?
C6 C5 P1 124.17(16) . . ?
C6 C5 H11 106.3 . . ?
P1 C5 H11 106.3 . . ?
C6 C5 H12 106.3 . . ?
P1 C5 H12 106.3 . . ?
H11 C5 H12 106.4 . . ?
C1A C6 C28 111.20(18) . . ?
C1A C6 C5 111.07(18) . . ?
C28 C6 C5 106.70(18) . . ?
C1A C6 C7 111.09(18) . . ?
C28 C6 C7 107.75(17) . . ?
C5 C6 C7 108.86(17) . . ?
C6 C7 P2 120.33(16) . . ?
C6 C7 H26 107.2 . . ?
P2 C7 H26 107.2 . . ?
C6 C7 H27 107.2 . . ?
P2 C7 H27 107.2 . . ?
H26 C7 H27 106.9 . . ?
C9 C8 C26 119.9(2) . . ?
C9 C8 P2 123.1(2) . . ?
C26 C8 P2 116.5(2) . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H22 120.3 . . ?
C10 C9 H22 120.3 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H23 119.8 . . ?
C9 C10 H23 119.8 . . ?
C10 C11 C27 120.5(3) . . ?
C10 C11 H2 119.8 . . ?
C27 C11 H2 119.8 . . ?
C43 C12 C13 120.4(2) . . ?
C43 C12 H3 119.8 . . ?
C13 C12 H3 119.8 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H46 119.7 . . ?
C14 C13 H46 119.7 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H45 120.4 . . ?
C13 C14 H45 120.4 . . ?
C14 C15 C42 120.5(2) . . ?
C14 C15 P1 121.28(19) . . ?
C42 C15 P1 118.24(19) . . ?
P1 C16 H4 109.5 . . ?
P1 C16 H5 109.5 . . ?
H4 C16 H5 109.5 . . ?
P1 C16 H6 109.5 . . ?
H4 C16 H6 109.5 . . ?
H5 C16 H6 109.5 . . ?
C1 C17 C18 120.3(3) . . ?
C1 C17 H8 119.8 . . ?
C18 C17 H8 119.8 . . ?
C17 C18 C4 120.0(2) . . ?
C17 C18 H7 120.0 . . ?
C4 C18 H7 120.0 . . ?
C20 C19 C24 120.2(2) . . ?
C20 C19 P2 121.94(19) . . ?
C24 C19 P2 117.82(19) . . ?
C19 C20 C21 119.4(3) . . ?
C19 C20 H18 120.3 . . ?
C21 C20 H18 120.3 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H17 119.9 . . ?
C20 C21 H17 119.9 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H16 119.8 . . ?
C23 C22 H16 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H15 119.8 . . ?
C22 C23 H15 119.8 . . ?
C23 C24 C19 119.4(2) . . ?
C23 C24 H14 120.3 . . ?
C19 C24 H14 120.3 . . ?
P2 C25 H21 109.5 . . ?
P2 C25 H20 109.5 . . ?
H21 C25 H20 109.5 . . ?
P2 C25 H19 109.5 . . ?
H21 C25 H19 109.5 . . ?
H20 C25 H19 109.5 . . ?
C27 C26 C8 119.7(3) . . ?
C27 C26 H25 120.2 . . ?
C8 C26 H25 120.2 . . ?
C11 C27 C26 120.0(3) . . ?
C11 C27 H24 120.0 . . ?
C26 C27 H24 120.0 . . ?
C6 C28 P3 123.93(15) . . ?
C6 C28 H42 106.3 . . ?
P3 C28 H42 106.3 . . ?
C6 C28 H41 106.3 . . ?
P3 C28 H41 106.3 . . ?
H42 C28 H41 106.4 . . ?
C30 C29 C34 119.8(2) . . ?
C30 C29 P3 119.63(19) . . ?
C34 C29 P3 120.56(18) . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H28 120.1 . . ?
C29 C30 H28 120.1 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H32 119.8 . . ?
C30 C31 H32 119.8 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H29 120.0 . . ?
C33 C32 H29 120.0 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H30 119.9 . . ?
C32 C33 H30 119.9 . . ?
C33 C34 C29 119.7(2) . . ?
C33 C34 H31 120.1 . . ?
C29 C34 H31 120.1 . . ?
P3 C35 H33 109.5 . . ?
P3 C35 H34 109.5 . . ?
H33 C35 H34 109.5 . . ?
P3 C35 H35 109.5 . . ?
H33 C35 H35 109.5 . . ?
H34 C35 H35 109.5 . . ?
C41 C36 C37 119.9(2) . . ?
C41 C36 P3 120.17(19) . . ?
C37 C36 P3 119.89(19) . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H40 120.0 . . ?
C36 C37 H40 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H39 120.0 . . ?
C39 C38 H39 120.0 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H38 119.8 . . ?
C38 C39 H38 119.8 . . ?
C39 C40 C41 120.1(3) . . ?
C39 C40 H37 120.0 . . ?
C41 C40 H37 120.0 . . ?
C36 C41 C40 119.6(3) . . ?
C36 C41 H36 120.2 . . ?
C40 C41 H36 120.2 . . ?
C15 C42 C43 119.5(3) . . ?
C15 C42 H44 120.2 . . ?
C43 C42 H44 120.2 . . ?
C12 C43 C42 119.9(3) . . ?
C12 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
N1 C99 H99A 109.5 . . ?
N1 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N1 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C47 N1 C99 120.0(3) . . ?
C47 N1 C98 122.4(3) . . ?
C99 N1 C98 115.8(3) . . ?
O6 C47 N1 125.7(3) . . ?
O6 C47 H48 117.1 . . ?
N1 C47 H48 117.1 . . ?
F9 C49 F8 107.1(2) . . ?
F9 C49 F7 107.4(2) . . ?
F8 C49 F7 107.2(2) . . ?
F9 C49 S3 111.4(2) . . ?
F8 C49 S3 112.0(2) . . ?
F7 C49 S3 111.48(19) . . ?
O3 S1 O4 115.78(13) . . ?
O3 S1 O2 114.24(12) . . ?
O4 S1 O2 114.65(12) . . ?
O3 S1 C44 102.84(13) . . ?
O4 S1 C44 103.36(12) . . ?
O2 S1 C44 103.63(13) . . ?
F2 C44 F1 108.0(2) . . ?
F2 C44 F3 107.7(2) . . ?
F1 C44 F3 107.8(2) . . ?
F2 C44 S1 111.5(2) . . ?
F1 C44 S1 110.6(2) . . ?
F3 C44 S1 111.18(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 S2 C48 F4 -51.6(3) . . . . ?
O7 S2 C48 F4 67.5(3) . . . . ?
O9 S2 C48 F4 -172.1(2) . . . . ?
O8 S2 C48 F5 69.9(3) . . . . ?
O7 S2 C48 F5 -171.0(2) . . . . ?
O9 S2 C48 F5 -50.6(3) . . . . ?
O8 S2 C48 F6 -171.1(2) . . . . ?
O7 S2 C48 F6 -51.9(2) . . . . ?
O9 S2 C48 F6 68.5(2) . . . . ?
C17 C1 C2 C3 -1.2(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C18 0.5(4) . . . . ?
C2 C3 C4 P1 176.9(2) . . . . ?
C16 P1 C4 C3 -82.5(2) . . . . ?
C15 P1 C4 C3 37.5(2) . . . . ?
C5 P1 C4 C3 155.23(19) . . . . ?
C16 P1 C4 C18 93.7(2) . . . . ?
C15 P1 C4 C18 -146.3(2) . . . . ?
C5 P1 C4 C18 -28.5(2) . . . . ?
C16 P1 C5 C6 52.1(2) . . . . ?
C15 P1 C5 C6 -72.5(2) . . . . ?
C4 P1 C5 C6 171.58(18) . . . . ?
P1 C5 C6 C1A -67.6(2) . . . . ?
P1 C5 C6 C28 171.07(15) . . . . ?
P1 C5 C6 C7 55.0(2) . . . . ?
C1A C6 C7 P2 -68.7(2) . . . . ?
C28 C6 C7 P2 53.4(2) . . . . ?
C5 C6 C7 P2 168.73(16) . . . . ?
C25 P2 C7 C6 51.3(2) . . . . ?
C19 P2 C7 C6 -73.0(2) . . . . ?
C8 P2 C7 C6 168.89(17) . . . . ?
C25 P2 C8 C9 97.5(3) . . . . ?
C19 P2 C8 C9 -143.8(2) . . . . ?
C7 P2 C8 C9 -23.8(3) . . . . ?
C25 P2 C8 C26 -74.9(2) . . . . ?
C19 P2 C8 C26 43.7(2) . . . . ?
C7 P2 C8 C26 163.72(19) . . . . ?
C26 C8 C9 C10 -0.3(4) . . . . ?
P2 C8 C9 C10 -172.5(2) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C27 -0.5(5) . . . . ?
C43 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C13 C14 C15 C42 0.5(4) . . . . ?
C13 C14 C15 P1 179.7(2) . . . . ?
C16 P1 C15 C14 -0.3(2) . . . . ?
C4 P1 C15 C14 -119.4(2) . . . . ?
C5 P1 C15 C14 126.1(2) . . . . ?
C16 P1 C15 C42 178.91(19) . . . . ?
C4 P1 C15 C42 59.8(2) . . . . ?
C5 P1 C15 C42 -54.7(2) . . . . ?
C2 C1 C17 C18 0.6(5) . . . . ?
C1 C17 C18 C4 0.6(4) . . . . ?
C3 C4 C18 C17 -1.1(4) . . . . ?
P1 C4 C18 C17 -177.3(2) . . . . ?
C25 P2 C19 C20 -8.3(2) . . . . ?
C8 P2 C19 C20 -124.5(2) . . . . ?
C7 P2 C19 C20 117.3(2) . . . . ?
C25 P2 C19 C24 173.60(18) . . . . ?
C8 P2 C19 C24 57.4(2) . . . . ?
C7 P2 C19 C24 -60.8(2) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
P2 C19 C20 C21 -177.8(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C19 0.5(4) . . . . ?
C20 C19 C24 C23 -0.7(4) . . . . ?
P2 C19 C24 C23 177.48(19) . . . . ?
C9 C8 C26 C27 0.1(4) . . . . ?
P2 C8 C26 C27 172.8(2) . . . . ?
C10 C11 C27 C26 0.3(5) . . . . ?
C8 C26 C27 C11 -0.1(4) . . . . ?
C1A C6 C28 P3 -64.7(2) . . . . ?
C5 C6 C28 P3 56.6(2) . . . . ?
C7 C6 C28 P3 173.33(16) . . . . ?
C35 P3 C28 C6 59.5(2) . . . . ?
C36 P3 C28 C6 177.69(19) . . . . ?
C29 P3 C28 C6 -64.4(2) . . . . ?
C35 P3 C29 C30 12.4(2) . . . . ?
C36 P3 C29 C30 -107.9(2) . . . . ?
C28 P3 C29 C30 138.5(2) . . . . ?
C35 P3 C29 C34 -170.4(2) . . . . ?
C36 P3 C29 C34 69.3(2) . . . . ?
C28 P3 C29 C34 -44.3(2) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
P3 C29 C30 C31 177.2(2) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C32 C33 C34 C29 1.3(4) . . . . ?
C30 C29 C34 C33 -0.8(4) . . . . ?
P3 C29 C34 C33 -178.0(2) . . . . ?
C35 P3 C36 C41 -4.5(2) . . . . ?
C29 P3 C36 C41 114.9(2) . . . . ?
C28 P3 C36 C41 -124.4(2) . . . . ?
C35 P3 C36 C37 174.1(2) . . . . ?
C29 P3 C36 C37 -66.5(2) . . . . ?
C28 P3 C36 C37 54.2(2) . . . . ?
C41 C36 C37 C38 0.0(4) . . . . ?
P3 C36 C37 C38 -178.6(2) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C38 C39 C40 -1.0(4) . . . . ?
C38 C39 C40 C41 1.2(5) . . . . ?
C37 C36 C41 C40 0.2(4) . . . . ?
P3 C36 C41 C40 178.8(2) . . . . ?
C39 C40 C41 C36 -0.8(4) . . . . ?
C14 C15 C42 C43 -0.3(4) . . . . ?
P1 C15 C42 C43 -179.5(2) . . . . ?
C13 C12 C43 C42 0.3(4) . . . . ?
C15 C42 C43 C12 -0.1(4) . . . . ?
C99 N1 C47 O6 -7.2(5) . . . . ?
C98 N1 C47 O6 -171.4(4) . . . . ?
O12 S3 C49 F9 59.4(2) . . . . ?
O10 S3 C49 F9 -179.7(2) . . . . ?
O11 S3 C49 F9 -61.0(2) . . . . ?
O12 S3 C49 F8 179.3(2) . . . . ?
O10 S3 C49 F8 -59.8(2) . . . . ?
O11 S3 C49 F8 58.9(2) . . . . ?
O12 S3 C49 F7 -60.6(2) . . . . ?
O10 S3 C49 F7 60.3(2) . . . . ?
O11 S3 C49 F7 179.0(2) . . . . ?
O3 S1 C44 F2 61.9(2) . . . . ?
O4 S1 C44 F2 -58.9(2) . . . . ?
O2 S1 C44 F2 -178.8(2) . . . . ?
O3 S1 C44 F1 -177.92(19) . . . . ?
O4 S1 C44 F1 61.2(2) . . . . ?
O2 S1 C44 F1 -58.7(2) . . . . ?
O3 S1 C44 F3 -58.2(2) . . . . ?
O4 S1 C44 F3 -179.1(2) . . . . ?
O2 S1 C44 F3 61.0(2) . . . . ?

_refine_diff_density_max         2.447
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.075

