# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_9OTf2
_database_code_depnum_ccdc_archive 'CCDC 1517442'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 N P3, 2(C F3 O3 S), C3 H2 F'
_chemical_formula_sum            'C55 H42 F7 N O6 P3 S2'
_chemical_formula_weight         1102.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         C55H42F7NO6P3S2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   17.93704(9)
_cell_length_b                   30.59463(14)
_cell_length_c                   18.10622(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9936.28(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    60577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4070
_cell_measurement_theta_min      3.7340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0307
1 1 0 0.0307
1 -1 0 0.0479
-1 1 0 0.0479
5 -8 -10 0.0983
-6 10 8 0.1040
3 -16 6 0.1181
0 -1 0 0.0516
0 1 0 0.0516

_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9998 -0.9986 0.0008 0.0617 -0.0776 -0.0082
0.9998 0.9986 -0.0008 -0.0617 0.0776 0.0082
0.9992 -0.9996 -0.0013 -0.0587 0.0238 -0.0768
-0.9992 0.9996 0.0013 0.0587 -0.0238 0.0768
4.9907 -7.9760 -10.0031 -0.8947 -0.4753 -0.2077
-5.9904 9.9785 8.0054 0.8306 0.3756 0.3877
2.9962 -15.9985 5.9907 0.2075 0.0299 -0.9648
-0.0003 -0.9991 -0.0002 0.0015 -0.0269 -0.0425
0.0003 0.9991 0.0002 -0.0015 0.0269 0.0425

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            102087
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.628
_diffrn_reflns_theta_min         2.856
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  32.00   1.00    2.60    --  -38.50  57.00 -60.00   87
  2  ω     45.00  87.00   1.00    2.60    --   42.50-125.00-180.00   42
  3  ω     44.00  81.00   1.00   10.40    --  111.00 -61.00-120.00   37
  4  ω    100.00 135.00   1.00   10.40    --  111.00 -61.00-120.00   35
  5  ω     82.00 130.00   1.00   10.40    --  111.00 -77.00 -60.00   48
  6  ω     83.00 120.00   1.00   10.40    --  111.00-125.00 -30.00   37
  7  ω     84.00 109.00   1.00   10.40    --  111.00 -94.00 -60.00   25
  8  ω     66.00 120.00   1.00   10.40    --  111.00-125.00-150.00   54
  9  ω     57.00  94.00   1.00    2.60    --   42.50-125.00 -30.00   37
 10  ω     55.00  83.00   1.00   10.40    --  111.00-125.00  60.00   28
 11  ω     93.00 118.00   1.00   10.40    --  111.00-125.00  60.00   25
 12  ω     77.00 121.00   1.00   10.40    --  111.00-125.00 120.00   44
 13  ω    114.00 139.00   1.00   10.40    --  111.00 -61.00  90.00   25
 14  ω     87.00 176.00   1.00   10.40    --  111.00  30.00 -30.00   89
 15  ω    132.00 158.00   1.00   10.40    --  111.00  45.00 -90.00   26
 16  ω    129.00 174.00   1.00   10.40    --  111.00  45.00   0.00   45
 17  ω    127.00 153.00   1.00   10.40    --  111.00 125.00   0.00   26
 18  ω     90.00 116.00   1.00   10.40    --  111.00  45.00   0.00   26
 19  ω     88.00 176.00   1.00   10.40    --  111.00  30.00  30.00   88
 20  ω     90.00 170.00   1.00   10.40    --  111.00  45.00  60.00   80
 21  ω     87.00 166.00   1.00   10.40    --  111.00  30.00 120.00   79
 22  ω     76.00 109.00   1.00   10.40    --  111.00 -94.00  90.00   33
 23  ω     61.00  87.00   1.00   10.40    --  111.00 -61.00  90.00   26
 24  ω     52.00 123.00   1.00   10.40    --  111.00 -30.00  60.00   71
 25  ω     50.00  94.00   1.00   10.40    --  111.00 -61.00  30.00   44
 26  ω     43.00  74.00   1.00   10.40    --  111.00 -77.00 -60.00   31
 27  ω     39.00 110.00   1.00   10.40    --  111.00-125.00-120.00   71
 28  ω     54.00 100.00   1.00   10.40    --  111.00-125.00 -90.00   46
 29  ω     39.00 120.00   1.00   10.40    --  111.00-125.00 -60.00   81
 30  ω     45.00  71.00   1.00   10.40    --  111.00 -94.00  90.00   26
 31  ω     43.00  89.00   1.00   10.40    --  111.00 -94.00 120.00   46
 32  ω     30.00  56.00   1.00   10.40    --  111.00 -94.00 -60.00   26
 33  ω   -105.00 -18.00   1.00    2.60    --  -38.50 -38.00 150.00   87
 34  ω   -101.00 -19.00   1.00    2.60    --  -38.50 -38.00 -30.00   82
 35  ω   -108.00 -16.00   1.00    2.60    --  -38.50 -38.00  60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0601778000
_diffrn_orient_matrix_UB_12      -0.0015330000
_diffrn_orient_matrix_UB_13      0.0606380000
_diffrn_orient_matrix_UB_21      0.0507998000
_diffrn_orient_matrix_UB_22      0.0268968000
_diffrn_orient_matrix_UB_23      0.0514091000
_diffrn_orient_matrix_UB_31      -0.0343152000
_diffrn_orient_matrix_UB_32      0.0425414000
_diffrn_orient_matrix_UB_33      -0.0302801000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9905
_reflns_number_total             10445
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+5.9905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C45(H45), C19(H19), C33(H33), C13(H13), C49(H49), C43(H43),
 C18(H18), C37(H37), C25(H25), C39(H39), C48(H48), C3(H3), C30(H30), C27(H27),
 C22(H22), C12(H12), C42(H42), C9(H9), C31(H31), C34(H34), C40(H40), C21(H21),
 C11(H11), C41(H41), C47(H47), C36(H36), C16(H16), C7(H7), C17(H17), C46(H46),
 C35(H35), C24(H24), C10(H10), C4(H4), C29(H29), C23(H23), C28(H28), C5(H5),
 C6(H6), C55(H55), C54(H54)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P3 P 0.37106(2) 0.37296(2) 0.73894(2) 0.00914(6) Uani 1 1 d . . . . .
P1 P 0.52538(2) 0.33335(2) 0.75444(2) 0.00968(6) Uani 1 1 d . . . . .
S1 S 0.40186(2) 0.61101(2) 0.51942(2) 0.01474(7) Uani 1 1 d . . . . .
P2 P 0.50197(2) 0.42898(2) 0.80035(2) 0.01006(6) Uani 1 1 d . . . . .
S2 S 0.58268(2) 0.62150(2) 0.90206(2) 0.01575(7) Uani 1 1 d . . . . .
F2 F 0.47516(5) 0.54191(3) 0.56458(6) 0.0341(2) Uani 1 1 d . . . . .
F1 F 0.50404(5) 0.60166(3) 0.62090(5) 0.0349(2) Uani 1 1 d . . . . .
O6 O 0.56910(5) 0.64423(3) 0.97069(5) 0.02094(19) Uani 1 1 d . . . . .
O3 O 0.37261(5) 0.64804(3) 0.55886(5) 0.0234(2) Uani 1 1 d . . . . .
F6 F 0.51846(6) 0.62993(4) 0.77214(5) 0.0430(3) Uani 1 1 d . . . . .
F3 F 0.40056(6) 0.56886(4) 0.64586(5) 0.0423(2) Uani 1 1 d . . . . .
F7 F 0.32416(6) 0.74939(4) 0.33311(5) 0.0419(2) Uani 1 1 d . . . . .
F5 F 0.44167(5) 0.62173(4) 0.86117(5) 0.0456(3) Uani 1 1 d . . . . .
O1 O 0.46235(5) 0.62016(3) 0.46903(5) 0.0241(2) Uani 1 1 d . . . . .
O2 O 0.34624(5) 0.58140(3) 0.49073(5) 0.0237(2) Uani 1 1 d . . . . .
F4 F 0.49737(7) 0.68314(3) 0.84673(6) 0.0490(3) Uani 1 1 d . . . . .
O5 O 0.57326(6) 0.57487(3) 0.90487(6) 0.0284(2) Uani 1 1 d . . . . .
O4 O 0.64789(6) 0.63636(3) 0.86275(5) 0.0268(2) Uani 1 1 d . . . . .
N1 N 0.51361(6) 0.28955(4) 0.61106(6) 0.0184(2) Uani 1 1 d . . . . .
C44 C 0.30405(6) 0.37031(4) 0.81343(6) 0.0115(2) Uani 1 1 d . . . . .
C32 C 0.34571(6) 0.41567(4) 0.67541(6) 0.0112(2) Uani 1 1 d . . . . .
C14 C 0.54433(6) 0.46714(4) 0.73706(6) 0.0123(2) Uani 1 1 d . . . . .
C50 C 0.51337(6) 0.30815(4) 0.66616(6) 0.0127(2) Uani 1 1 d . . . . .
C15 C 0.57006(7) 0.45634(4) 0.66711(7) 0.0139(2) Uani 1 1 d . . . . .
H15 H 0.5584 0.4287 0.6462 0.017 Uiso 1 1 calc R . . . .
C2 C 0.62429(6) 0.34310(4) 0.75060(6) 0.0129(2) Uani 1 1 d . . . . .
C45 C 0.32110(7) 0.37620(4) 0.88789(7) 0.0140(2) Uani 1 1 d . . . . .
H45 H 0.3708 0.3826 0.9024 0.017 Uiso 1 1 calc R . . . .
C38 C 0.35610(6) 0.32209(4) 0.69043(6) 0.0119(2) Uani 1 1 d . . . . .
C26 C 0.43058(6) 0.46166(4) 0.84465(7) 0.0133(2) Uani 1 1 d . . . . .
C8 C 0.51047(6) 0.28883(4) 0.81704(6) 0.0121(2) Uani 1 1 d . . . . .
C19 C 0.56045(7) 0.50848(4) 0.76734(7) 0.0144(2) Uani 1 1 d . . . . .
H19 H 0.5420 0.5161 0.8148 0.017 Uiso 1 1 calc R . . . .
C33 C 0.39429(7) 0.42427(4) 0.61665(6) 0.0139(2) Uani 1 1 d . . . . .
H33 H 0.4405 0.4092 0.6131 0.017 Uiso 1 1 calc R . . . .
C13 C 0.47439(7) 0.29521(4) 0.88420(7) 0.0148(2) Uani 1 1 d . . . . .
H13 H 0.4527 0.3228 0.8954 0.018 Uiso 1 1 calc R . . . .
C49 C 0.23082(6) 0.35969(4) 0.79247(6) 0.0134(2) Uani 1 1 d . . . . .
H49 H 0.2192 0.3548 0.7420 0.016 Uiso 1 1 calc R . . . .
C43 C 0.35486(6) 0.28281(4) 0.73021(7) 0.0141(2) Uani 1 1 d . . . . .
H43 H 0.3580 0.2832 0.7826 0.017 Uiso 1 1 calc R . . . .
C20 C 0.57441(6) 0.41617(4) 0.86580(6) 0.0130(2) Uani 1 1 d . . . . .
C18 C 0.60333(7) 0.53789(4) 0.72764(7) 0.0157(2) Uani 1 1 d . . . . .
H18 H 0.6143 0.5658 0.7478 0.019 Uiso 1 1 calc R . . . .
C37 C 0.27748(7) 0.43735(4) 0.68013(7) 0.0145(2) Uani 1 1 d . . . . .
H37 H 0.2444 0.4315 0.7199 0.017 Uiso 1 1 calc R . . . .
C25 C 0.64738(7) 0.43115(4) 0.85509(7) 0.0152(2) Uani 1 1 d . . . . .
H25 H 0.6587 0.4498 0.8146 0.018 Uiso 1 1 calc R . . . .
C39 C 0.34562(7) 0.32151(4) 0.61392(7) 0.0145(2) Uani 1 1 d . . . . .
H39 H 0.3434 0.3481 0.5871 0.017 Uiso 1 1 calc R . . . .
C48 C 0.17553(7) 0.35638(4) 0.84566(7) 0.0157(2) Uani 1 1 d . . . . .
H48 H 0.1259 0.3495 0.8315 0.019 Uiso 1 1 calc R . . . .
C3 C 0.66934(7) 0.32918(4) 0.80893(7) 0.0160(2) Uani 1 1 d . . . . .
H3 H 0.6476 0.3165 0.8517 0.019 Uiso 1 1 calc R . . . .
C30 C 0.33308(7) 0.51552(4) 0.83174(8) 0.0212(3) Uani 1 1 d . . . . .
H30 H 0.3019 0.5330 0.8013 0.025 Uiso 1 1 calc R . . . .
C1 C 0.46639(6) 0.37866(4) 0.76458(6) 0.0105(2) Uani 1 1 d . . . . .
C27 C 0.42375(7) 0.46395(4) 0.92147(7) 0.0180(2) Uani 1 1 d . . . . .
H27 H 0.4548 0.4466 0.9522 0.022 Uiso 1 1 calc R . . . .
C22 C 0.61448(7) 0.37647(4) 0.97389(7) 0.0193(2) Uani 1 1 d . . . . .
H22 H 0.6034 0.3578 1.0143 0.023 Uiso 1 1 calc R . . . .
C12 C 0.47016(7) 0.26116(4) 0.93504(7) 0.0180(2) Uani 1 1 d . . . . .
H12 H 0.4465 0.2656 0.9814 0.022 Uiso 1 1 calc R . . . .
C42 C 0.34895(7) 0.24334(4) 0.69271(7) 0.0177(2) Uani 1 1 d . . . . .
H42 H 0.3497 0.2166 0.7194 0.021 Uiso 1 1 calc R . . . .
C9 C 0.54059(7) 0.24788(4) 0.79925(7) 0.0164(2) Uani 1 1 d . . . . .
H9 H 0.5647 0.2434 0.7532 0.020 Uiso 1 1 calc R . . . .
C31 C 0.38609(7) 0.48836(4) 0.79982(7) 0.0161(2) Uani 1 1 d . . . . .
H31 H 0.3922 0.4879 0.7477 0.019 Uiso 1 1 calc R . . . .
C34 C 0.37474(7) 0.45487(4) 0.56359(7) 0.0182(2) Uani 1 1 d . . . . .
H34 H 0.4077 0.4610 0.5239 0.022 Uiso 1 1 calc R . . . .
C40 C 0.33842(7) 0.28184(4) 0.57734(7) 0.0180(2) Uani 1 1 d . . . . .
H40 H 0.3311 0.2814 0.5254 0.022 Uiso 1 1 calc R . . . .
C21 C 0.55812(7) 0.38932(4) 0.92608(7) 0.0155(2) Uani 1 1 d . . . . .
H21 H 0.5084 0.3798 0.9344 0.019 Uiso 1 1 calc R . . . .
C11 C 0.50045(8) 0.22068(4) 0.91794(7) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.4978 0.1975 0.9527 0.024 Uiso 1 1 calc R . . . .
C41 C 0.34194(7) 0.24283(4) 0.61628(7) 0.0191(2) Uani 1 1 d . . . . .
H41 H 0.3395 0.2158 0.5907 0.023 Uiso 1 1 calc R . . . .
C47 C 0.19266(7) 0.36316(4) 0.91979(7) 0.0181(2) Uani 1 1 d . . . . .
H47 H 0.1545 0.3613 0.9560 0.022 Uiso 1 1 calc R . . . .
C36 C 0.25823(7) 0.46756(4) 0.62626(7) 0.0191(2) Uani 1 1 d . . . . .
H36 H 0.2115 0.4821 0.6289 0.023 Uiso 1 1 calc R . . . .
C16 C 0.61306(7) 0.48622(4) 0.62775(7) 0.0180(2) Uani 1 1 d . . . . .
H16 H 0.6306 0.4790 0.5798 0.022 Uiso 1 1 calc R . . . .
C7 C 0.65578(7) 0.36028(4) 0.68619(7) 0.0172(2) Uani 1 1 d . . . . .
H7 H 0.6251 0.3686 0.6458 0.021 Uiso 1 1 calc R . . . .
C17 C 0.63036(7) 0.52654(4) 0.65825(7) 0.0182(2) Uani 1 1 d . . . . .
H17 H 0.6608 0.5465 0.6316 0.022 Uiso 1 1 calc R . . . .
C46 C 0.26520(7) 0.37264(4) 0.94099(7) 0.0182(2) Uani 1 1 d . . . . .
H46 H 0.2768 0.3767 0.9917 0.022 Uiso 1 1 calc R . . . .
C35 C 0.30683(7) 0.47662(4) 0.56852(7) 0.0203(3) Uani 1 1 d . . . . .
H35 H 0.2936 0.4977 0.5323 0.024 Uiso 1 1 calc R . . . .
C24 C 0.70302(7) 0.41864(4) 0.90401(7) 0.0190(2) Uani 1 1 d . . . . .
H24 H 0.7524 0.4291 0.8973 0.023 Uiso 1 1 calc R . . . .
C10 C 0.53479(8) 0.21402(4) 0.84969(7) 0.0198(3) Uani 1 1 d . . . . .
H10 H 0.5543 0.1860 0.8377 0.024 Uiso 1 1 calc R . . . .
C4 C 0.74620(7) 0.33402(4) 0.80383(8) 0.0223(3) Uani 1 1 d . . . . .
H4 H 0.7773 0.3249 0.8435 0.027 Uiso 1 1 calc R . . . .
C53 C 0.28838(8) 0.74958(5) 0.39879(8) 0.0273(3) Uani 1 1 d . . . . .
C29 C 0.32549(8) 0.51718(4) 0.90803(8) 0.0236(3) Uani 1 1 d . . . . .
H29 H 0.2890 0.5357 0.9297 0.028 Uiso 1 1 calc R . . . .
C23 C 0.68696(7) 0.39091(4) 0.96273(7) 0.0205(3) Uani 1 1 d . . . . .
H23 H 0.7256 0.3818 0.9952 0.025 Uiso 1 1 calc R . . . .
C28 C 0.37118(8) 0.49183(4) 0.95264(7) 0.0229(3) Uani 1 1 d . . . . .
H28 H 0.3665 0.4935 1.0048 0.027 Uiso 1 1 calc R . . . .
C51 C 0.44752(8) 0.57919(5) 0.59154(8) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.77753(7) 0.35214(5) 0.74086(8) 0.0262(3) Uani 1 1 d . . . . .
H5 H 0.8300 0.3558 0.7378 0.031 Uiso 1 1 calc R . . . .
C6 C 0.73282(8) 0.36503(5) 0.68224(8) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.7549 0.3772 0.6392 0.029 Uiso 1 1 calc R . . . .
C55 C 0.28833(9) 0.74911(6) 0.53013(9) 0.0327(3) Uani 1 1 d . . . . .
H55 H 0.3146 0.7481 0.5757 0.039 Uiso 1 1 calc R . . . .
C52 C 0.50621(8) 0.64005(5) 0.84272(8) 0.0259(3) Uani 1 1 d . . . . .
C54 C 0.32754(9) 0.74872(6) 0.46386(9) 0.0334(3) Uani 1 1 d . . . . .
H54 H 0.3805 0.7479 0.4637 0.040 Uiso 1 1 calc R . . . .


_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
P3 C44 1.8084(12) . ?
P3 C32 1.7991(11) . ?
P3 C38 1.8071(11) . ?
P3 C1 1.7804(11) . ?
P1 C50 1.7876(12) . ?
P1 C2 1.8004(12) . ?
P1 C8 1.7921(12) . ?
P1 C1 1.7538(11) . ?
S1 O3 1.4382(9) . ?
S1 O1 1.4450(10) . ?
S1 O2 1.4443(10) . ?
S1 C51 1.8232(14) . ?
P2 C14 1.8037(12) . ?
P2 C26 1.8118(12) . ?
P2 C20 1.8019(12) . ?
P2 C1 1.7879(11) . ?
S2 O6 1.4447(9) . ?
S2 O5 1.4375(10) . ?
S2 O4 1.4428(10) . ?
S2 C52 1.8324(15) . ?
F2 C51 1.3360(17) . ?
F1 C51 1.3353(16) . ?
F6 C52 1.3331(16) . ?
F3 C51 1.3329(17) . ?
F7 C53 1.3514(16) . ?
F5 C52 1.3289(19) . ?
F4 C52 1.3298(18) . ?
N1 C50 1.1486(16) . ?
C44 C45 1.3942(16) . ?
C44 C49 1.4052(16) . ?
C32 C33 1.4001(16) . ?
C32 C37 1.3947(16) . ?
C14 C15 1.3879(16) . ?
C14 C19 1.4083(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.3924(17) . ?
C2 C3 1.3961(17) . ?
C2 C7 1.3983(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.3935(17) . ?
C38 C43 1.4013(16) . ?
C38 C39 1.3982(16) . ?
C26 C27 1.3980(17) . ?
C26 C31 1.4010(17) . ?
C8 C13 1.3913(16) . ?
C8 C9 1.4018(16) . ?
C19 H19 0.9500 . ?
C19 C18 1.3850(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.3866(17) . ?
C13 H13 0.9500 . ?
C13 C12 1.3923(17) . ?
C49 H49 0.9500 . ?
C49 C48 1.3860(17) . ?
C43 H43 0.9500 . ?
C43 C42 1.3896(17) . ?
C20 C25 1.4004(16) . ?
C20 C21 1.3968(17) . ?
C18 H18 0.9500 . ?
C18 C17 1.3907(18) . ?
C37 H37 0.9500 . ?
C37 C36 1.3873(17) . ?
C25 H25 0.9500 . ?
C25 C24 1.3881(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.3886(17) . ?
C48 H48 0.9500 . ?
C48 C47 1.3924(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3897(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.3886(18) . ?
C30 C29 1.389(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.3912(18) . ?
C22 H22 0.9500 . ?
C22 C21 1.3877(18) . ?
C22 C23 1.3879(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.3874(18) . ?
C42 H42 0.9500 . ?
C42 C41 1.3896(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3851(17) . ?
C31 H31 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.3909(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.3875(18) . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.3957(18) . ?
C41 H41 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.3874(18) . ?
C36 H36 0.9500 . ?
C36 C35 1.3890(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3866(18) . ?
C7 H7 0.9500 . ?
C7 C6 1.3913(18) . ?
C17 H17 0.9500 . ?
C46 H46 0.9500 . ?
C35 H35 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.3904(19) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.387(2) . ?
C53 C53 1.377(3) 2_565 ?
C53 C54 1.372(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.388(2) . ?
C23 H23 0.9500 . ?
C28 H28 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9500 . ?
C55 C55 1.376(3) 2_565 ?
C55 H55 0.9500 . ?
C55 C54 1.391(2) . ?
C54 H54 0.9500 . ?

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
C32 P3 C44 109.97(5) . . ?
C32 P3 C38 106.10(5) . . ?
C38 P3 C44 103.01(5) . . ?
C1 P3 C44 116.63(5) . . ?
C1 P3 C32 109.77(5) . . ?
C1 P3 C38 110.71(5) . . ?
C50 P1 C2 98.96(5) . . ?
C50 P1 C8 102.70(5) . . ?
C8 P1 C2 107.30(5) . . ?
C1 P1 C50 111.21(5) . . ?
C1 P1 C2 117.88(5) . . ?
C1 P1 C8 116.40(5) . . ?
O3 S1 O1 115.77(6) . . ?
O3 S1 O2 114.88(6) . . ?
O3 S1 C51 103.23(6) . . ?
O1 S1 C51 102.62(6) . . ?
O2 S1 O1 114.40(6) . . ?
O2 S1 C51 103.47(6) . . ?
C14 P2 C26 102.81(5) . . ?
C20 P2 C14 104.77(5) . . ?
C20 P2 C26 109.79(5) . . ?
C1 P2 C14 118.53(5) . . ?
C1 P2 C26 112.53(5) . . ?
C1 P2 C20 107.96(5) . . ?
O6 S2 C52 103.23(6) . . ?
O5 S2 O6 115.31(6) . . ?
O5 S2 O4 115.19(6) . . ?
O5 S2 C52 103.89(7) . . ?
O4 S2 O6 114.16(6) . . ?
O4 S2 C52 102.71(7) . . ?
C45 C44 P3 124.72(9) . . ?
C45 C44 C49 119.74(11) . . ?
C49 C44 P3 115.49(8) . . ?
C33 C32 P3 117.71(9) . . ?
C37 C32 P3 121.87(9) . . ?
C37 C32 C33 120.22(11) . . ?
C15 C14 P2 124.44(9) . . ?
C15 C14 C19 120.06(11) . . ?
C19 C14 P2 114.86(9) . . ?
N1 C50 P1 171.84(11) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.66(11) . . ?
C16 C15 H15 120.2 . . ?
C3 C2 P1 119.38(9) . . ?
C3 C2 C7 120.78(11) . . ?
C7 C2 P1 119.50(9) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.95(11) . . ?
C46 C45 H45 120.0 . . ?
C43 C38 P3 119.42(9) . . ?
C39 C38 P3 120.83(9) . . ?
C39 C38 C43 119.75(11) . . ?
C27 C26 P2 122.00(9) . . ?
C27 C26 C31 119.82(11) . . ?
C31 C26 P2 117.90(9) . . ?
C13 C8 P1 121.03(9) . . ?
C13 C8 C9 120.37(11) . . ?
C9 C8 P1 118.45(9) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.70(11) . . ?
C18 C19 H19 120.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.73(11) . . ?
C34 C33 H33 120.1 . . ?
C8 C13 H13 120.1 . . ?
C8 C13 C12 119.88(11) . . ?
C12 C13 H13 120.1 . . ?
C44 C49 H49 120.1 . . ?
C48 C49 C44 119.88(11) . . ?
C48 C49 H49 120.1 . . ?
C38 C43 H43 120.2 . . ?
C42 C43 C38 119.69(11) . . ?
C42 C43 H43 120.2 . . ?
C25 C20 P2 120.77(9) . . ?
C21 C20 P2 119.41(9) . . ?
C21 C20 C25 119.75(11) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.01(11) . . ?
C17 C18 H18 120.0 . . ?
C32 C37 H37 120.3 . . ?
C36 C37 C32 119.48(11) . . ?
C36 C37 H37 120.3 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.55(11) . . ?
C24 C25 H25 120.2 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.75(11) . . ?
C40 C39 H39 120.1 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.07(11) . . ?
C47 C48 H48 120.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.43(12) . . ?
C4 C3 H3 120.3 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.19(12) . . ?
C29 C30 H30 119.9 . . ?
P3 C1 P2 121.44(6) . . ?
P1 C1 P3 118.34(6) . . ?
P1 C1 P2 120.21(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.58(12) . . ?
C28 C27 H27 120.2 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.09(12) . . ?
C23 C22 H22 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.94(11) . . ?
C11 C12 H12 120.0 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.22(12) . . ?
C41 C42 H42 119.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.22(11) . . ?
C10 C9 H9 120.4 . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.85(12) . . ?
C30 C31 H31 120.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.01(11) . . ?
C35 C34 H34 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.35(12) . . ?
C41 C40 H40 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.11(11) . . ?
C22 C21 H21 119.9 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.06(12) . . ?
C10 C11 H11 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.03(11) . . ?
C40 C41 H41 120.0 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.32(11) . . ?
C46 C47 H47 119.8 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.39(11) . . ?
C35 C36 H36 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.27(11) . . ?
C17 C16 H16 119.9 . . ?
C2 C7 H7 120.5 . . ?
C6 C7 C2 118.90(12) . . ?
C6 C7 H7 120.5 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.27(11) . . ?
C16 C17 H17 119.9 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.02(11) . . ?
C47 C46 H46 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.16(11) . . ?
C36 C35 H35 119.9 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.49(12) . . ?
C23 C24 H24 119.8 . . ?
C9 C10 C11 120.50(12) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.95(13) . . ?
C5 C4 H4 120.0 . . ?
F7 C53 C53 118.35(8) . 2_565 ?
F7 C53 C54 120.83(13) . . ?
C54 C53 C53 120.82(9) . 2_565 ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.04(12) . . ?
C28 C29 H29 120.0 . . ?
C22 C23 C24 119.97(12) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.46(12) . . ?
C29 C28 H28 119.8 . . ?
F2 C51 S1 111.15(10) . . ?
F1 C51 S1 110.56(9) . . ?
F1 C51 F2 107.66(11) . . ?
F3 C51 S1 111.79(10) . . ?
F3 C51 F2 107.56(12) . . ?
F3 C51 F1 107.95(12) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.55(12) . . ?
C6 C5 H5 119.7 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.34(13) . . ?
C5 C6 H6 119.8 . . ?
C55 C55 H55 119.8 2_565 . ?
C55 C55 C54 120.37(9) 2_565 . ?
C54 C55 H55 119.8 . . ?
F6 C52 S2 111.52(10) . . ?
F5 C52 S2 111.97(10) . . ?
F5 C52 F6 106.65(13) . . ?
F5 C52 F4 107.48(13) . . ?
F4 C52 S2 111.36(11) . . ?
F4 C52 F6 107.59(12) . . ?
C53 C54 C55 118.80(14) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.698
_vrf_PLAT601_jjw0421             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         44 Ang3  
RESPONSE: The void is too small to host any molecule of the reaction mixture. Furthermore, there is no electron density in the void.
;
####################################################################### 
# 
# 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_4OTf
_database_code_depnum_ccdc_archive 'CCDC 1517443'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H40 O P3, C F3 O3 S, C6 H4 F2'
_chemical_formula_sum            'C56 H44 F5 O4 P3 S'
_chemical_formula_weight         1000.88
_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'
F F 0.0171 0.0103 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.6503(8)
_cell_length_b                   21.0918(7)
_cell_length_c                   19.7027(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.3200(10)
_cell_angle_gamma                90
_cell_volume                     9313.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.221
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0588 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9371.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4144
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of o-difluorobenzene and dichloromethane by vapour diffusion'
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_min         1.604
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10522
_reflns_number_total             14253
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         14253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.022
_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)+(0.0545P)²+16.5621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1272
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C49(H49), C13(H13), C45(H45), C27(H27), C43(H43), C21(H21), C7(H7),
 C39(H39), C25(H25), C24(H24), C15(H15), C22(H22), C33(H33), C31(H31), C19(H19),
  C23(H23), C9(H9), C36(H36), C12(H12), C28(H28), C46(H46), C16(H16), C40(H40),
 C42(H42), C18(H18), C35(H35), C48(H48), C29(H29), C6(H6), C34(H34), C17(H17),
 C11(H11), C41(H41), C30(H30), C10(H10), C4(H4), C5(H5), C3(H3), C47(H47),
 C53(H53), C56(H56), C54(H54), C55(H55)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
P3 P 0.27949(2) 0.63288(2) 0.33546(2) 0.01042(9) Uani 1 1 d . . . . .
P1 P 0.36335(2) 0.53333(2) 0.41608(2) 0.01164(9) Uani 1 1 d . . . . .
P2 P 0.32427(2) 0.51794(2) 0.26496(2) 0.01079(9) Uani 1 1 d . . . . .
S1 S 0.09415(3) 0.40367(3) 0.39071(3) 0.02800(12) Uani 1 1 d . . . . .
O1 O 0.42771(6) 0.53626(6) 0.40821(7) 0.0167(3) Uani 1 1 d . . . . .
F4 F 0.45973(7) 0.77197(8) 0.67907(7) 0.0465(4) Uani 1 1 d . . . . .
F5 F 0.50346(7) 0.74558(8) 0.56314(8) 0.0424(4) Uani 1 1 d . . . . .
O2 O 0.03069(7) 0.40943(8) 0.38924(9) 0.0361(4) Uani 1 1 d . . . . .
O4 O 0.12723(8) 0.39900(10) 0.45788(9) 0.0451(5) Uani 1 1 d . . . . .
F2 F 0.07024(9) 0.31825(11) 0.29408(10) 0.0729(6) Uani 1 1 d . . . . .
F1 F 0.15780(9) 0.31302(10) 0.34732(12) 0.0761(7) Uani 1 1 d . . . . .
F3 F 0.08370(10) 0.28081(8) 0.39586(12) 0.0719(6) Uani 1 1 d . . . . .
C32 C 0.23875(8) 0.65006(8) 0.25103(9) 0.0121(3) Uani 1 1 d . . . . .
C37 C 0.17798(8) 0.63585(8) 0.23642(9) 0.0146(3) Uani 1 1 d . . . . .
H37 H 0.1578 0.6176 0.2707 0.018 Uiso 1 1 calc R . . . .
C38 C 0.22485(7) 0.63593(8) 0.39339(9) 0.0123(3) Uani 1 1 d . . . . .
C26 C 0.25354(8) 0.50879(8) 0.20984(9) 0.0130(3) Uani 1 1 d . . . . .
C44 C 0.32857(8) 0.70080(8) 0.35176(9) 0.0125(3) Uani 1 1 d . . . . .
C49 C 0.38925(8) 0.69345(8) 0.37503(9) 0.0149(3) Uani 1 1 d . . . . .
H49 H 0.4050 0.6524 0.3863 0.018 Uiso 1 1 calc R . . . .
C20 C 0.37673(8) 0.55068(8) 0.21352(9) 0.0127(3) Uani 1 1 d . . . . .
C13 C 0.38986(8) 0.41152(8) 0.45809(9) 0.0164(3) Uani 1 1 d . . . . .
H13 H 0.4298 0.4245 0.4565 0.020 Uiso 1 1 calc R . . . .
C45 C 0.30604(8) 0.76169(8) 0.33559(9) 0.0156(3) Uani 1 1 d . . . . .
H45 H 0.2647 0.7674 0.3202 0.019 Uiso 1 1 calc R . . . .
C8 C 0.34276(8) 0.45361(8) 0.43855(9) 0.0133(3) Uani 1 1 d . . . . .
C27 C 0.24660(8) 0.52558(8) 0.14056(9) 0.0161(3) Uani 1 1 d . . . . .
H27 H 0.2792 0.5431 0.1215 0.019 Uiso 1 1 calc R . . . .
C1 C 0.31527(7) 0.55933(8) 0.34002(9) 0.0114(3) Uani 1 1 d . . . . .
C2 C 0.35075(8) 0.58066(8) 0.49005(9) 0.0138(3) Uani 1 1 d . . . . .
C43 C 0.19013(8) 0.58169(8) 0.39890(9) 0.0140(3) Uani 1 1 d . . . . .
H43 H 0.1951 0.5455 0.3716 0.017 Uiso 1 1 calc R . . . .
C21 C 0.39402(8) 0.51425(8) 0.16008(9) 0.0159(3) Uani 1 1 d . . . . .
H21 H 0.3771 0.4735 0.1502 0.019 Uiso 1 1 calc R . . . .
C7 C 0.30004(8) 0.57715(9) 0.52250(9) 0.0168(3) Uani 1 1 d . . . . .
H7 H 0.2682 0.5498 0.5047 0.020 Uiso 1 1 calc R . . . .
C14 C 0.35404(8) 0.43892(8) 0.28367(9) 0.0129(3) Uani 1 1 d . . . . .
C39 C 0.21557(8) 0.68991(8) 0.43162(9) 0.0148(3) Uani 1 1 d . . . . .
H39 H 0.2383 0.7272 0.4275 0.018 Uiso 1 1 calc R . . . .
C25 C 0.40184(8) 0.61042(8) 0.22704(9) 0.0138(3) Uani 1 1 d . . . . .
H25 H 0.3913 0.6350 0.2639 0.017 Uiso 1 1 calc R . . . .
C24 C 0.44235(8) 0.63433(9) 0.18679(10) 0.0165(3) Uani 1 1 d . . . . .
H24 H 0.4583 0.6757 0.1951 0.020 Uiso 1 1 calc R . . . .
C15 C 0.41594(8) 0.43068(9) 0.29445(9) 0.0163(3) Uani 1 1 d . . . . .
H15 H 0.4416 0.4664 0.2948 0.020 Uiso 1 1 calc R . . . .
C22 C 0.43569(8) 0.53777(9) 0.12177(10) 0.0177(4) Uani 1 1 d . . . . .
H22 H 0.4481 0.5127 0.0864 0.021 Uiso 1 1 calc R . . . .
C33 C 0.26742(8) 0.67905(8) 0.20082(9) 0.0146(3) Uani 1 1 d . . . . .
H33 H 0.3084 0.6901 0.2108 0.018 Uiso 1 1 calc R . . . .
C31 C 0.20490(8) 0.48390(8) 0.23764(10) 0.0154(3) Uani 1 1 d . . . . .
H31 H 0.2092 0.4732 0.2849 0.018 Uiso 1 1 calc R . . . .
C19 C 0.31680(8) 0.38617(8) 0.28438(9) 0.0154(3) Uani 1 1 d . . . . .
H19 H 0.2747 0.3915 0.2774 0.018 Uiso 1 1 calc R . . . .
C23 C 0.45938(8) 0.59796(9) 0.13487(10) 0.0176(4) Uani 1 1 d . . . . .
H23 H 0.4875 0.6142 0.1079 0.021 Uiso 1 1 calc R . . . .
C9 C 0.28443(8) 0.43402(8) 0.44151(9) 0.0165(3) Uani 1 1 d . . . . .
H9 H 0.2522 0.4622 0.4278 0.020 Uiso 1 1 calc R . . . .
C36 C 0.14705(8) 0.64839(9) 0.17175(10) 0.0177(4) Uani 1 1 d . . . . .
H36 H 0.1059 0.6381 0.1618 0.021 Uiso 1 1 calc R . . . .
C12 C 0.37826(9) 0.35057(9) 0.47985(10) 0.0204(4) Uani 1 1 d . . . . .
H12 H 0.4103 0.3218 0.4922 0.025 Uiso 1 1 calc R . . . .
C28 C 0.19188(9) 0.51664(9) 0.09965(10) 0.0207(4) Uani 1 1 d . . . . .
H28 H 0.1870 0.5283 0.0526 0.025 Uiso 1 1 calc R . . . .
C46 C 0.34399(9) 0.81366(9) 0.34203(10) 0.0205(4) Uani 1 1 d . . . . .
H46 H 0.3285 0.8548 0.3307 0.025 Uiso 1 1 calc R . . . .
C16 C 0.43998(9) 0.37015(9) 0.30466(10) 0.0204(4) Uani 1 1 d . . . . .
H16 H 0.4820 0.3645 0.3116 0.024 Uiso 1 1 calc R . . . .
C40 C 0.17279(8) 0.68878(9) 0.47585(9) 0.0167(3) Uani 1 1 d . . . . .
H40 H 0.1659 0.7256 0.5014 0.020 Uiso 1 1 calc R . . . .
C42 C 0.14860(8) 0.58064(9) 0.44391(9) 0.0164(3) Uani 1 1 d . . . . .
H42 H 0.1258 0.5434 0.4483 0.020 Uiso 1 1 calc R . . . .
C18 C 0.34133(9) 0.32595(9) 0.29525(10) 0.0197(4) Uani 1 1 d . . . . .
H18 H 0.3159 0.2902 0.2962 0.024 Uiso 1 1 calc R . . . .
C35 C 0.17584(9) 0.67572(9) 0.12174(10) 0.0192(4) Uani 1 1 d . . . . .
H35 H 0.1546 0.6836 0.0774 0.023 Uiso 1 1 calc R . . . .
C48 C 0.42690(9) 0.74602(9) 0.38189(10) 0.0186(4) Uani 1 1 d . . . . .
H48 H 0.4682 0.7408 0.3983 0.022 Uiso 1 1 calc R . . . .
C29 C 0.14444(9) 0.49074(9) 0.12722(11) 0.0223(4) Uani 1 1 d . . . . .
H29 H 0.1075 0.4838 0.0987 0.027 Uiso 1 1 calc R . . . .
C6 C 0.29556(9) 0.61324(9) 0.58054(10) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.2602 0.6116 0.6013 0.025 Uiso 1 1 calc R . . . .
C34 C 0.23584(9) 0.69155(9) 0.13647(10) 0.0180(4) Uani 1 1 d . . . . .
H34 H 0.2554 0.7110 0.1023 0.022 Uiso 1 1 calc R . . . .
C17 C 0.40254(9) 0.31795(9) 0.30475(10) 0.0213(4) Uani 1 1 d . . . . .
H17 H 0.4191 0.2766 0.3114 0.026 Uiso 1 1 calc R . . . .
C11 C 0.32045(10) 0.33187(9) 0.48350(10) 0.0214(4) Uani 1 1 d . . . . .
H11 H 0.3129 0.2904 0.4991 0.026 Uiso 1 1 calc R . . . .
C41 C 0.14020(8) 0.63407(9) 0.48274(9) 0.0177(4) Uani 1 1 d . . . . .
H41 H 0.1121 0.6331 0.5141 0.021 Uiso 1 1 calc R . . . .
C30 C 0.15049(8) 0.47486(8) 0.19631(11) 0.0200(4) Uani 1 1 d . . . . .
H30 H 0.1176 0.4579 0.2152 0.024 Uiso 1 1 calc R . . . .
O3 O 0.11987(11) 0.44523(10) 0.34550(12) 0.0613(6) Uani 1 1 d . . . . .
C10 C 0.27315(9) 0.37332(9) 0.46451(10) 0.0211(4) Uani 1 1 d . . . . .
H10 H 0.2334 0.3603 0.4672 0.025 Uiso 1 1 calc R . . . .
C4 C 0.39422(11) 0.65334(9) 0.57868(11) 0.0261(4) Uani 1 1 d . . . . .
H4 H 0.4269 0.6786 0.5986 0.031 Uiso 1 1 calc R . . . .
C5 C 0.34261(11) 0.65169(9) 0.60821(10) 0.0260(4) Uani 1 1 d . . . . .
H5 H 0.3393 0.6769 0.6475 0.031 Uiso 1 1 calc R . . . .
C3 C 0.39867(9) 0.61810(9) 0.51981(10) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.4344 0.6195 0.4998 0.025 Uiso 1 1 calc R . . . .
C47 C 0.40429(9) 0.80599(9) 0.36482(10) 0.0212(4) Uani 1 1 d . . . . .
H47 H 0.4301 0.8417 0.3688 0.025 Uiso 1 1 calc R . . . .
C51 C 0.47739(10) 0.82045(12) 0.64201(12) 0.0297(5) Uani 1 1 d . . . . .
C52 C 0.49938(9) 0.80715(11) 0.58225(12) 0.0282(5) Uani 1 1 d . . . . .
C53 C 0.51760(10) 0.85334(14) 0.54170(14) 0.0392(6) Uani 1 1 d . . . . .
H53 H 0.5325 0.8427 0.5005 0.047 Uiso 1 1 calc R . . . .
C50 C 0.10210(13) 0.32576(14) 0.35438(15) 0.0440(7) Uani 1 1 d . . . . .
C56 C 0.47325(11) 0.88219(15) 0.66277(16) 0.0480(8) Uani 1 1 d . . . . .
H56 H 0.4578 0.8924 0.7038 0.058 Uiso 1 1 calc R . . . .
C54 C 0.51418(12) 0.91479(15) 0.56098(18) 0.0510(8) Uani 1 1 d . . . . .
H54 H 0.5267 0.9473 0.5329 0.061 Uiso 1 1 calc R . . . .
C55 C 0.49294(12) 0.93068(13) 0.6205(2) 0.0616(11) Uani 1 1 d . . . . .
H55 H 0.4913 0.9739 0.6336 0.074 Uiso 1 1 calc R . . . .


_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
P3 C32 1.8181(18) . ?
P3 C38 1.8021(17) . ?
P3 C44 1.8134(17) . ?
P3 C1 1.7465(17) . ?
P1 O1 1.4895(13) . ?
P1 C8 1.8168(17) . ?
P1 C1 1.8056(17) . ?
P1 C2 1.8226(18) . ?
P2 C26 1.8111(18) . ?
P2 C20 1.8068(18) . ?
P2 C1 1.7545(17) . ?
P2 C14 1.8155(17) . ?
S1 O2 1.4386(18) . ?
S1 O4 1.4268(19) . ?
S1 O3 1.432(2) . ?
S1 C50 1.812(3) . ?
F4 C51 1.350(3) . ?
F5 C52 1.359(3) . ?
F2 C50 1.307(3) . ?
F1 C50 1.317(3) . ?
F3 C50 1.356(4) . ?
C32 C37 1.397(2) . ?
C32 C33 1.400(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.388(3) . ?
C38 C43 1.401(2) . ?
C38 C39 1.398(2) . ?
C26 C27 1.397(3) . ?
C26 C31 1.401(2) . ?
C44 C49 1.393(2) . ?
C44 C45 1.402(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.394(2) . ?
C20 C21 1.404(2) . ?
C20 C25 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C8 1.398(2) . ?
C13 C12 1.392(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(3) . ?
C8 C9 1.393(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C2 C7 1.395(3) . ?
C2 C3 1.400(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.383(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(3) . ?
C14 C15 1.398(2) . ?
C14 C19 1.398(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(2) . ?
C23 H23 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.394(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(3) . ?
C34 H34 0.9500 . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.391(3) . ?
C41 H41 0.9500 . ?
C30 H30 0.9500 . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C4 C3 1.394(3) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C47 H47 0.9500 . ?
C51 C52 1.372(3) . ?
C51 C56 1.372(4) . ?
C52 C53 1.361(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.356(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.431(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(5) . ?
C55 H55 0.9500 . ?

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
C38 P3 C32 105.56(8) . . ?
C38 P3 C44 108.62(8) . . ?
C44 P3 C32 102.80(8) . . ?
C1 P3 C32 113.23(8) . . ?
C1 P3 C38 110.81(8) . . ?
C1 P3 C44 115.12(8) . . ?
O1 P1 C8 110.69(8) . . ?
O1 P1 C1 112.51(8) . . ?
O1 P1 C2 109.23(8) . . ?
C8 P1 C2 103.69(8) . . ?
C1 P1 C8 109.76(8) . . ?
C1 P1 C2 110.61(8) . . ?
C26 P2 C14 107.11(8) . . ?
C20 P2 C26 107.51(8) . . ?
C20 P2 C14 102.11(8) . . ?
C1 P2 C26 110.97(8) . . ?
C1 P2 C20 116.66(8) . . ?
C1 P2 C14 111.76(8) . . ?
O2 S1 C50 102.99(12) . . ?
O4 S1 O2 114.43(11) . . ?
O4 S1 O3 114.39(14) . . ?
O4 S1 C50 103.60(14) . . ?
O3 S1 O2 115.52(13) . . ?
O3 S1 C50 103.70(14) . . ?
C37 C32 P3 120.01(13) . . ?
C37 C32 C33 119.47(16) . . ?
C33 C32 P3 120.50(13) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 119.97(17) . . ?
C36 C37 H37 120.0 . . ?
C43 C38 P3 117.67(13) . . ?
C39 C38 P3 122.75(13) . . ?
C39 C38 C43 119.57(16) . . ?
C27 C26 P2 121.57(14) . . ?
C27 C26 C31 119.55(17) . . ?
C31 C26 P2 118.87(14) . . ?
C49 C44 P3 121.38(13) . . ?
C49 C44 C45 119.09(16) . . ?
C45 C44 P3 119.34(13) . . ?
C44 C49 H49 119.9 . . ?
C44 C49 C48 120.27(17) . . ?
C48 C49 H49 119.9 . . ?
C21 C20 P2 119.27(13) . . ?
C25 C20 P2 121.48(13) . . ?
C25 C20 C21 119.22(16) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C8 120.02(18) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.19(17) . . ?
C46 C45 H45 119.9 . . ?
C13 C8 P1 116.23(13) . . ?
C9 C8 P1 124.26(13) . . ?
C9 C8 C13 119.38(16) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.80(18) . . ?
C28 C27 H27 120.1 . . ?
P3 C1 P1 122.15(10) . . ?
P3 C1 P2 120.55(10) . . ?
P2 C1 P1 114.76(9) . . ?
C7 C2 P1 124.89(14) . . ?
C7 C2 C3 118.53(17) . . ?
C3 C2 P1 116.24(14) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.27(16) . . ?
C42 C43 H43 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.96(17) . . ?
C22 C21 H21 120.0 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.74(18) . . ?
C6 C7 H7 119.6 . . ?
C15 C14 P2 118.67(13) . . ?
C19 C14 P2 121.73(13) . . ?
C19 C14 C15 119.54(16) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.69(16) . . ?
C40 C39 H39 120.2 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.26(16) . . ?
C24 C25 H25 119.9 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.00(17) . . ?
C23 C24 H24 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.93(17) . . ?
C16 C15 H15 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.17(17) . . ?
C23 C22 H22 119.9 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.87(17) . . ?
C34 C33 H33 120.1 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.24(18) . . ?
C30 C31 H31 119.9 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.03(17) . . ?
C18 C19 H19 120.0 . . ?
C24 C23 C22 120.35(17) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.36(17) . . ?
C10 C9 H9 119.8 . . ?
C37 C36 H36 119.8 . . ?
C35 C36 C37 120.40(17) . . ?
C35 C36 H36 119.8 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.20(18) . . ?
C11 C12 H12 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.23(19) . . ?
C29 C28 H28 119.9 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.43(18) . . ?
C47 C46 H46 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.07(18) . . ?
C17 C16 H16 120.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.22(17) . . ?
C41 C40 H40 119.9 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 119.98(17) . . ?
C41 C42 H42 120.0 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.20(18) . . ?
C17 C18 H18 119.9 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 119.94(17) . . ?
C34 C35 H35 120.0 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.17(18) . . ?
C47 C48 H48 119.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.50(18) . . ?
C30 C29 H29 119.7 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.03(19) . . ?
C5 C6 H6 120.0 . . ?
C33 C34 C35 120.32(17) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.22(17) . . ?
C18 C17 H17 119.9 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.41(17) . . ?
C10 C11 H11 119.8 . . ?
C40 C41 C42 120.21(17) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C31 C30 C29 119.65(18) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.61(18) . . ?
C11 C10 H10 120.2 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.36(19) . . ?
C3 C4 H4 119.8 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.93(19) . . ?
C4 C5 H5 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.28(19) . . ?
C4 C3 H3 119.9 . . ?
C46 C47 C48 119.83(17) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
F4 C51 C52 118.8(2) . . ?
F4 C51 C56 121.3(2) . . ?
C56 C51 C52 119.9(2) . . ?
F5 C52 C51 118.7(2) . . ?
F5 C52 C53 118.9(2) . . ?
C53 C52 C51 122.4(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.0(3) . . ?
C54 C53 H53 120.5 . . ?
F2 C50 S1 113.3(2) . . ?
F2 C50 F1 106.9(2) . . ?
F2 C50 F3 106.6(2) . . ?
F1 C50 S1 112.23(18) . . ?
F1 C50 F3 107.7(3) . . ?
F3 C50 S1 109.83(19) . . ?
C51 C56 H56 121.2 . . ?
C51 C56 C55 117.7(3) . . ?
C55 C56 H56 121.2 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?

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
P3 C32 C37 C36 -179.34(13) . . . . ?
P3 C32 C33 C34 179.63(13) . . . . ?
P3 C38 C43 C42 178.25(14) . . . . ?
P3 C38 C39 C40 -179.55(14) . . . . ?
P3 C44 C49 C48 174.80(14) . . . . ?
P3 C44 C45 C46 -174.35(14) . . . . ?
P1 C8 C9 C10 -174.87(15) . . . . ?
P1 C2 C7 C6 177.18(14) . . . . ?
P1 C2 C3 C4 -176.68(15) . . . . ?
P2 C26 C27 C28 178.72(13) . . . . ?
P2 C26 C31 C30 -178.42(13) . . . . ?
P2 C20 C21 C22 -177.77(14) . . . . ?
P2 C20 C25 C24 179.68(14) . . . . ?
P2 C14 C15 C16 -176.01(14) . . . . ?
P2 C14 C19 C18 176.50(14) . . . . ?
O1 P1 C8 C13 12.11(16) . . . . ?
O1 P1 C8 C9 -172.12(15) . . . . ?
O1 P1 C1 P3 -105.43(11) . . . . ?
O1 P1 C1 P2 56.55(11) . . . . ?
O1 P1 C2 C7 -164.05(15) . . . . ?
O1 P1 C2 C3 9.09(16) . . . . ?
F4 C51 C52 F5 -1.0(3) . . . . ?
F4 C51 C52 C53 179.4(2) . . . . ?
F4 C51 C56 C55 -180.0(2) . . . . ?
F5 C52 C53 C54 -179.3(2) . . . . ?
O2 S1 C50 F2 54.8(2) . . . . ?
O2 S1 C50 F1 176.0(2) . . . . ?
O2 S1 C50 F3 -64.2(2) . . . . ?
O4 S1 C50 F2 174.3(2) . . . . ?
O4 S1 C50 F1 -64.5(3) . . . . ?
O4 S1 C50 F3 55.2(2) . . . . ?
C32 P3 C38 C43 82.78(15) . . . . ?
C32 P3 C38 C39 -96.35(16) . . . . ?
C32 P3 C44 C49 -131.70(15) . . . . ?
C32 P3 C44 C45 43.26(16) . . . . ?
C32 P3 C1 P1 175.22(10) . . . . ?
C32 P3 C1 P2 14.26(14) . . . . ?
C32 C37 C36 C35 -0.9(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C37 C32 C33 C34 -2.1(2) . . . . ?
C37 C36 C35 C34 -0.9(3) . . . . ?
C38 P3 C32 C37 -27.14(15) . . . . ?
C38 P3 C32 C33 151.16(14) . . . . ?
C38 P3 C44 C49 116.77(15) . . . . ?
C38 P3 C44 C45 -68.26(16) . . . . ?
C38 P3 C1 P1 -66.39(12) . . . . ?
C38 P3 C1 P2 132.64(10) . . . . ?
C38 C43 C42 C41 1.5(3) . . . . ?
C38 C39 C40 C41 1.0(3) . . . . ?
C26 P2 C20 C21 -66.13(16) . . . . ?
C26 P2 C20 C25 115.92(15) . . . . ?
C26 P2 C1 P3 -53.19(13) . . . . ?
C26 P2 C1 P1 144.51(9) . . . . ?
C26 P2 C14 C15 148.80(14) . . . . ?
C26 P2 C14 C19 -28.18(17) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C26 C31 C30 C29 -0.1(3) . . . . ?
C44 P3 C32 C37 -140.92(14) . . . . ?
C44 P3 C32 C33 37.39(15) . . . . ?
C44 P3 C38 C43 -167.55(13) . . . . ?
C44 P3 C38 C39 13.32(17) . . . . ?
C44 P3 C1 P1 57.34(13) . . . . ?
C44 P3 C1 P2 -103.62(11) . . . . ?
C44 C49 C48 C47 -0.7(3) . . . . ?
C44 C45 C46 C47 -0.4(3) . . . . ?
C49 C44 C45 C46 0.7(3) . . . . ?
C49 C48 C47 C46 1.1(3) . . . . ?
C20 P2 C26 C27 0.25(16) . . . . ?
C20 P2 C26 C31 179.89(13) . . . . ?
C20 P2 C1 P3 70.38(13) . . . . ?
C20 P2 C1 P1 -91.92(11) . . . . ?
C20 P2 C14 C15 35.97(16) . . . . ?
C20 P2 C14 C19 -141.02(15) . . . . ?
C20 C21 C22 C23 -1.6(3) . . . . ?
C20 C25 C24 C23 -2.3(3) . . . . ?
C13 C8 C9 C10 0.8(3) . . . . ?
C13 C12 C11 C10 1.0(3) . . . . ?
C45 C44 C49 C48 -0.2(3) . . . . ?
C45 C46 C47 C48 -0.5(3) . . . . ?
C8 P1 C1 P3 130.85(11) . . . . ?
C8 P1 C1 P2 -67.17(11) . . . . ?
C8 P1 C2 C7 -46.01(17) . . . . ?
C8 P1 C2 C3 127.13(14) . . . . ?
C8 C13 C12 C11 -1.3(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C27 C26 C31 C30 1.2(2) . . . . ?
C27 C28 C29 C30 1.6(3) . . . . ?
C1 P3 C32 C37 94.24(15) . . . . ?
C1 P3 C32 C33 -87.45(15) . . . . ?
C1 P3 C38 C43 -40.17(16) . . . . ?
C1 P3 C38 C39 140.71(15) . . . . ?
C1 P3 C44 C49 -8.11(18) . . . . ?
C1 P3 C44 C45 166.85(14) . . . . ?
C1 P1 C8 C13 136.89(14) . . . . ?
C1 P1 C8 C9 -47.34(17) . . . . ?
C1 P1 C2 C7 71.59(17) . . . . ?
C1 P1 C2 C3 -115.27(14) . . . . ?
C1 P2 C26 C27 128.92(14) . . . . ?
C1 P2 C26 C31 -51.44(15) . . . . ?
C1 P2 C20 C21 168.53(13) . . . . ?
C1 P2 C20 C25 -9.41(18) . . . . ?
C1 P2 C14 C15 -89.46(15) . . . . ?
C1 P2 C14 C19 93.55(16) . . . . ?
C2 P1 C8 C13 -104.92(14) . . . . ?
C2 P1 C8 C9 70.85(17) . . . . ?
C2 P1 C1 P3 17.03(13) . . . . ?
C2 P1 C1 P2 179.01(9) . . . . ?
C2 C7 C6 C5 -2.2(3) . . . . ?
C43 C38 C39 C40 1.3(3) . . . . ?
C43 C42 C41 C40 0.9(3) . . . . ?
C21 C20 C25 C24 1.7(3) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C7 C2 C3 C4 -3.1(3) . . . . ?
C7 C6 C5 C4 -1.0(3) . . . . ?
C14 P2 C26 C27 -108.85(15) . . . . ?
C14 P2 C26 C31 70.79(15) . . . . ?
C14 P2 C20 C21 46.40(16) . . . . ?
C14 P2 C20 C25 -131.55(15) . . . . ?
C14 P2 C1 P3 -172.68(10) . . . . ?
C14 P2 C1 P1 25.02(12) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C14 C19 C18 C17 -0.6(3) . . . . ?
C39 C38 C43 C42 -2.6(3) . . . . ?
C39 C40 C41 C42 -2.1(3) . . . . ?
C25 C20 C21 C22 0.2(3) . . . . ?
C25 C24 C23 C22 0.9(3) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C33 C32 C37 C36 2.3(2) . . . . ?
C31 C26 C27 C28 -0.9(2) . . . . ?
C19 C14 C15 C16 1.0(3) . . . . ?
C19 C18 C17 C16 1.1(3) . . . . ?
C36 C35 C34 C33 1.2(3) . . . . ?
C12 C13 C8 P1 176.37(14) . . . . ?
C12 C13 C8 C9 0.4(3) . . . . ?
C12 C11 C10 C9 0.2(3) . . . . ?
C28 C29 C30 C31 -1.3(3) . . . . ?
O3 S1 C50 F2 -65.9(2) . . . . ?
O3 S1 C50 F1 55.3(3) . . . . ?
O3 S1 C50 F3 175.0(2) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C3 C2 C7 C6 4.2(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
C51 C56 C55 C54 1.0(4) . . . . ?
C52 C51 C56 C55 -0.5(3) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
C53 C54 C55 C56 -0.8(4) . . . . ?
C56 C51 C52 F5 179.5(2) . . . . ?
C56 C51 C52 C53 -0.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in oil'
_olex2_submission_original_sample_id jjw0312
_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_1OTf2
_database_code_depnum_ccdc_archive 'CCDC 1517444'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2014-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.25 svn.r3098 for OlexSys, GUI svn.r4951)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H40 F3 O3 P3 S, 2(C F3 O3 S)'
_chemical_formula_sum            'C52 H40 F9 O9 P3 S3'
_chemical_formula_weight         1168.93
_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'
F F 0.0171 0.0103 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1377(7)
_cell_length_b                   30.8211(15)
_cell_length_c                   15.1641(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.058(2)
_cell_angle_gamma                90
_cell_volume                     5140.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.582
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0583 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.9521.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41381
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.852
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6376
_reflns_number_total             9367
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.059
_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)+(0.0694P)²+25.2611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1997
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H), C16(HA), C17(HB), C49(HC), C48(HD), C47(HE), C46(HF), C45(H45),
 C13(H13), C12(HG), C11(HH), C10(HI), C9(HJ), C7(HK), C6(HL), C5(HM), C4(HN),
 C3(HO), C19(HP), C18(HQ), C27(H27), C28(H28), C29(H29), C30(HR), C31(H31),
 C33(HS), C34(H34), C35(HT), C36(H36), C37(H37), C25(H25), C24(HU), C23(HV),
 C22(HW), C21(H21), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_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
S2 S 0.61083(11) 0.28482(5) 0.75178(9) 0.0227(3) Uani 1 1 d . . . . .
S1 S 1.15674(13) 0.64578(5) 0.68235(11) 0.0349(4) Uani 1 1 d . . . . .
C52 C 0.3721(8) 0.4643(2) 0.7621(5) 0.050(2) Uani 1 1 d . . . . .
P1 P 0.89508(11) 0.66464(4) 0.70303(9) 0.0172(3) Uani 1 1 d . . . . .
P3 P 0.86168(11) 0.65168(4) 0.89591(9) 0.0162(3) Uani 1 1 d . . . . .
P2 P 0.69643(11) 0.60320(4) 0.74536(10) 0.0194(3) Uani 1 1 d . . . . .
F6 F 0.7263(3) 0.35865(11) 0.7420(3) 0.0395(9) Uani 1 1 d . . . . .
F5 F 0.6188(3) 0.35683(12) 0.8469(2) 0.0401(9) Uani 1 1 d . . . . .
F4 F 0.5332(3) 0.36399(13) 0.7116(3) 0.0507(11) Uani 1 1 d . . . . .
F1 F 1.1890(3) 0.57170(13) 0.7643(3) 0.0508(10) Uani 1 1 d . . . . .
F2 F 1.1170(3) 0.56581(13) 0.6249(3) 0.0559(11) Uani 1 1 d . . . . .
F3 F 1.3037(3) 0.58383(14) 0.6659(3) 0.0528(11) Uani 1 1 d . . . . .
F8 F 0.4003(4) 0.44893(14) 0.6836(3) 0.0571(11) Uani 1 1 d . . . . .
O7 O 0.1535(5) 0.4650(2) 0.7010(4) 0.0692(17) Uani 1 1 d . . . . .
O9 O 0.2364(5) 0.40357(15) 0.7896(3) 0.0526(13) Uani 1 1 d . . . . .
O8 O 0.2119(5) 0.4722(2) 0.8598(4) 0.0706(17) Uani 1 1 d . . . . .
F7 F 0.3903(5) 0.50702(15) 0.7610(5) 0.098(2) Uani 1 1 d . . . . .
F9 F 0.4632(4) 0.44980(17) 0.8238(3) 0.0684(13) Uani 1 1 d . . . . .
O5 O 0.6946(3) 0.26922(13) 0.8265(3) 0.0334(10) Uani 1 1 d . . . . .
O6 O 0.4846(3) 0.27597(14) 0.7555(3) 0.0324(10) Uani 1 1 d . . . . .
O4 O 0.6467(3) 0.27824(13) 0.6657(3) 0.0322(10) Uani 1 1 d . . . . .
O1 O 1.0338(3) 0.64214(12) 0.7204(3) 0.0275(9) Uani 1 1 d . . . . .
O2 O 1.1352(4) 0.65963(15) 0.5942(3) 0.0444(12) Uani 1 1 d . . . . .
O3 O 1.2445(4) 0.66518(15) 0.7479(3) 0.0423(11) Uani 1 1 d . . . . .
C51 C 0.6233(5) 0.3439(2) 0.7645(4) 0.0292(14) Uani 1 1 d . . . . .
C50 C 1.1948(6) 0.5879(2) 0.6866(5) 0.0438(17) Uani 1 1 d . . . . .
C1 C 0.8175(4) 0.64001(17) 0.7798(3) 0.0174(11) Uani 1 1 d . . . . .
C14 C 0.9437(4) 0.60837(16) 0.9577(4) 0.0201(12) Uani 1 1 d . . . . .
C15 C 0.9883(5) 0.6135(3) 1.0493(4) 0.0416(18) Uani 1 1 d . . . . .
H H 0.9602 0.6372 1.0781 0.050 Uiso 1 1 calc R . . . .
C16 C 1.0661(6) 0.5876(2) 1.0976(5) 0.0408(16) Uani 1 1 d . . . . .
HA H 1.0916 0.5930 1.1580 0.049 Uiso 1 1 calc R . . . .
C17 C 1.1101(6) 0.5514(2) 1.0554(5) 0.0454(17) Uani 1 1 d . . . . .
HB H 1.1652 0.5325 1.0879 0.054 Uiso 1 1 calc R . . . .
C44 C 0.9107(4) 0.72193(17) 0.7169(3) 0.0187(11) Uani 1 1 d . . . . .
C49 C 1.0197(4) 0.74448(18) 0.7172(4) 0.0244(13) Uani 1 1 d . . . . .
HC H 1.0909 0.7294 0.7128 0.029 Uiso 1 1 calc R . . . .
C48 C 1.0213(5) 0.78879(19) 0.7241(4) 0.0312(14) Uani 1 1 d . . . . .
HD H 1.0940 0.8037 0.7241 0.037 Uiso 1 1 calc R . . . .
C47 C 0.9165(5) 0.81183(18) 0.7311(4) 0.0268(13) Uani 1 1 d . . . . .
HE H 0.9191 0.8419 0.7374 0.032 Uiso 1 1 calc R . . . .
C46 C 0.8066(4) 0.78953(17) 0.7287(3) 0.0199(11) Uani 1 1 d . . . . .
HF H 0.7352 0.8047 0.7315 0.024 Uiso 1 1 calc R . . . .
C45 C 0.8045(4) 0.74543(17) 0.7222(3) 0.0191(11) Uani 1 1 d . . . . .
H45 H 0.7314 0.7307 0.7212 0.023 Uiso 1 1 calc R . . . .
C8 C 0.7323(4) 0.66711(17) 0.9463(3) 0.0170(11) Uani 1 1 d . . . . .
C13 C 0.6586(4) 0.70089(17) 0.9085(4) 0.0195(11) Uani 1 1 d . . . . .
H13 H 0.6740 0.7139 0.8562 0.023 Uiso 1 1 calc R . . . .
C12 C 0.5624(4) 0.71516(17) 0.9487(4) 0.0205(12) Uani 1 1 d . . . . .
HG H 0.5131 0.7376 0.9230 0.025 Uiso 1 1 calc R . . . .
C11 C 0.5398(4) 0.69615(18) 1.0266(4) 0.0233(12) Uani 1 1 d . . . . .
HH H 0.4759 0.7060 1.0540 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6123(5) 0.66231(18) 1.0642(4) 0.0243(12) Uani 1 1 d . . . . .
HI H 0.5965 0.6494 1.1166 0.029 Uiso 1 1 calc R . . . .
C9 C 0.7084(4) 0.64758(18) 1.0241(3) 0.0201(12) Uani 1 1 d . . . . .
HJ H 0.7566 0.6247 1.0492 0.024 Uiso 1 1 calc R . . . .
C2 C 0.9718(4) 0.69513(17) 0.9144(3) 0.0186(11) Uani 1 1 d . . . . .
C7 C 1.0945(4) 0.68539(18) 0.9155(4) 0.0230(12) Uani 1 1 d . . . . .
HK H 1.1179 0.6572 0.9040 0.028 Uiso 1 1 calc R . . . .
C6 C 1.1804(5) 0.7173(2) 0.9336(4) 0.0305(14) Uani 1 1 d . . . . .
HL H 1.2618 0.7109 0.9323 0.037 Uiso 1 1 calc R . . . .
C5 C 1.1469(5) 0.7587(2) 0.9538(4) 0.0357(16) Uani 1 1 d . . . . .
HM H 1.2059 0.7800 0.9675 0.043 Uiso 1 1 calc R . . . .
C4 C 1.0250(5) 0.7687(2) 0.9536(4) 0.0310(14) Uani 1 1 d . . . . .
HN H 1.0022 0.7968 0.9659 0.037 Uiso 1 1 calc R . . . .
C3 C 0.9387(4) 0.73672(17) 0.9352(4) 0.0211(12) Uani 1 1 d . . . . .
HO H 0.8574 0.7431 0.9367 0.025 Uiso 1 1 calc R . . . .
C19 C 0.9889(5) 0.5730(2) 0.9180(4) 0.0348(15) Uani 1 1 d . . . . .
HP H 0.9637 0.5682 0.8573 0.042 Uiso 1 1 calc R . . . .
C18 C 1.0708(6) 0.5444(2) 0.9655(5) 0.0422(18) Uani 1 1 d . . . . .
HQ H 1.0992 0.5206 0.9371 0.051 Uiso 1 1 calc R . . . .
C26 C 0.5924(4) 0.62554(17) 0.6539(4) 0.0201(12) Uani 1 1 d . . . . .
C27 C 0.5390(4) 0.66595(17) 0.6628(4) 0.0219(12) Uani 1 1 d . . . . .
H27 H 0.5597 0.6817 0.7154 0.026 Uiso 1 1 calc R . . . .
C28 C 0.4558(5) 0.68271(19) 0.5943(4) 0.0283(13) Uani 1 1 d . . . . .
H28 H 0.4194 0.7094 0.6007 0.034 Uiso 1 1 calc R . . . .
C29 C 0.4270(5) 0.6593(2) 0.5156(4) 0.0342(15) Uani 1 1 d . . . . .
H29 H 0.3718 0.6705 0.4687 0.041 Uiso 1 1 calc R . . . .
C30 C 0.4796(5) 0.6196(2) 0.5067(4) 0.0321(14) Uani 1 1 d . . . . .
HR H 0.4598 0.6044 0.4535 0.038 Uiso 1 1 calc R . . . .
C31 C 0.5615(5) 0.60187(19) 0.5751(4) 0.0249(13) Uani 1 1 d . . . . .
H31 H 0.5953 0.5747 0.5687 0.030 Uiso 1 1 calc R . . . .
C32 C 0.7434(5) 0.55070(18) 0.7120(4) 0.0296(14) Uani 1 1 d . . . . .
C33 C 0.6568(6) 0.5171(2) 0.6984(5) 0.0433(17) Uani 1 1 d . . . . .
HS H 0.5768 0.5231 0.7049 0.052 Uiso 1 1 calc R . . . .
C34 C 0.6859(7) 0.4764(2) 0.6764(5) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.6270 0.4548 0.6693 0.066 Uiso 1 1 calc R . . . .
C35 C 0.8038(8) 0.4670(2) 0.6644(6) 0.061(2) Uani 1 1 d . . . . .
HT H 0.8236 0.4393 0.6472 0.073 Uiso 1 1 calc R . . . .
C36 C 0.8916(7) 0.4986(2) 0.6780(5) 0.0484(19) Uani 1 1 d . . . . .
H36 H 0.9712 0.4921 0.6713 0.058 Uiso 1 1 calc R . . . .
C37 C 0.8610(5) 0.5407(2) 0.7020(4) 0.0343(15) Uani 1 1 d . . . . .
H37 H 0.9208 0.5620 0.7113 0.041 Uiso 1 1 calc R . . . .
C20 C 0.6141(5) 0.59050(17) 0.8350(4) 0.0225(12) Uani 1 1 d . . . . .
C25 C 0.6590(5) 0.55852(18) 0.8960(4) 0.0288(13) Uani 1 1 d . . . . .
H25 H 0.7326 0.5450 0.8919 0.035 Uiso 1 1 calc R . . . .
C24 C 0.5939(6) 0.5468(2) 0.9633(4) 0.0380(16) Uani 1 1 d . . . . .
HU H 0.6243 0.5258 1.0049 0.046 Uiso 1 1 calc R . . . .
C23 C 0.4840(6) 0.5664(2) 0.9679(4) 0.0391(16) Uani 1 1 d . . . . .
HV H 0.4399 0.5583 1.0125 0.047 Uiso 1 1 calc R . . . .
C22 C 0.4391(5) 0.5976(2) 0.9080(4) 0.0337(15) Uani 1 1 d . . . . .
HW H 0.3650 0.6107 0.9124 0.040 Uiso 1 1 calc R . . . .
C21 C 0.5020(5) 0.60999(19) 0.8409(4) 0.0278(13) Uani 1 1 d . . . . .
H21 H 0.4703 0.6311 0.7999 0.033 Uiso 1 1 calc R . . . .
C38 C 0.8352(4) 0.65426(17) 0.5879(4) 0.0202(12) Uani 1 1 d . . . . .
C39 C 0.7601(5) 0.68448(17) 0.5387(4) 0.0225(12) Uani 1 1 d . . . . .
H39 H 0.7395 0.7100 0.5655 0.027 Uiso 1 1 calc R . . . .
C40 C 0.7162(5) 0.67667(18) 0.4504(4) 0.0261(13) Uani 1 1 d . . . . .
H40 H 0.6641 0.6966 0.4181 0.031 Uiso 1 1 calc R . . . .
C41 C 0.7482(5) 0.63965(19) 0.4090(4) 0.0289(13) Uani 1 1 d . . . . .
H41 H 0.7186 0.6348 0.3490 0.035 Uiso 1 1 calc R . . . .
C42 C 0.8250(5) 0.6095(2) 0.4570(4) 0.0306(14) Uani 1 1 d . . . . .
H42 H 0.8475 0.5845 0.4292 0.037 Uiso 1 1 calc R . . . .
C43 C 0.8675(5) 0.61665(19) 0.5457(4) 0.0273(13) Uani 1 1 d . . . . .
H43 H 0.9183 0.5963 0.5780 0.033 Uiso 1 1 calc R . . . .
S3 S 0.22563(15) 0.44920(6) 0.78098(12) 0.0402(4) 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 O5 1.432(4) . ?
S2 O6 1.442(4) . ?
S2 O4 1.438(4) . ?
S2 C51 1.835(6) . ?
S1 O1 1.571(4) . ?
S1 O2 1.388(5) . ?
S1 O3 1.413(5) . ?
S1 C50 1.834(7) . ?
C52 F8 1.363(8) . ?
C52 F7 1.333(8) . ?
C52 F9 1.345(9) . ?
C52 S3 1.762(9) . ?
P1 O1 1.676(4) . ?
P1 C1 1.730(5) . ?
P1 C44 1.784(5) . ?
P1 C38 1.796(5) . ?
P3 C1 1.789(5) . ?
P3 C14 1.796(5) . ?
P3 C8 1.798(5) . ?
P3 C2 1.807(5) . ?
P2 C1 1.777(5) . ?
P2 C26 1.799(5) . ?
P2 C32 1.797(6) . ?
P2 C20 1.798(6) . ?
F6 C51 1.328(6) . ?
F5 C51 1.320(7) . ?
F4 C51 1.334(6) . ?
F1 C50 1.290(8) . ?
F2 C50 1.354(8) . ?
F3 C50 1.306(7) . ?
O7 S3 1.431(5) . ?
O9 S3 1.416(5) . ?
O8 S3 1.418(5) . ?
C14 C15 1.409(8) . ?
C14 C19 1.378(8) . ?
C15 H 0.9300 . ?
C15 C16 1.312(9) . ?
C16 HA 0.9300 . ?
C16 C17 1.412(10) . ?
C17 HB 0.9300 . ?
C17 C18 1.381(10) . ?
C44 C49 1.398(7) . ?
C44 C45 1.400(7) . ?
C49 HC 0.9300 . ?
C49 C48 1.370(8) . ?
C48 HD 0.9300 . ?
C48 C47 1.385(8) . ?
C47 HE 0.9300 . ?
C47 C46 1.400(7) . ?
C46 HF 0.9300 . ?
C46 C45 1.362(7) . ?
C45 H45 0.9300 . ?
C8 C13 1.392(7) . ?
C8 C9 1.386(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.384(7) . ?
C12 HG 0.9300 . ?
C12 C11 1.377(8) . ?
C11 HH 0.9300 . ?
C11 C10 1.385(8) . ?
C10 HI 0.9300 . ?
C10 C9 1.389(7) . ?
C9 HJ 0.9300 . ?
C2 C7 1.397(7) . ?
C2 C3 1.384(7) . ?
C7 HK 0.9300 . ?
C7 C6 1.368(8) . ?
C6 HL 0.9300 . ?
C6 C5 1.378(9) . ?
C5 HM 0.9300 . ?
C5 C4 1.392(8) . ?
C4 HN 0.9300 . ?
C4 C3 1.375(7) . ?
C3 HO 0.9300 . ?
C19 HP 0.9300 . ?
C19 C18 1.387(8) . ?
C18 HQ 0.9300 . ?
C26 C27 1.396(7) . ?
C26 C31 1.396(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(8) . ?
C30 HR 0.9300 . ?
C30 C31 1.381(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.408(8) . ?
C32 C37 1.378(8) . ?
C33 HS 0.9300 . ?
C33 C34 1.351(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(11) . ?
C35 HT 0.9300 . ?
C35 C36 1.371(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.403(9) . ?
C37 H37 0.9300 . ?
C20 C25 1.390(8) . ?
C20 C21 1.402(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.389(8) . ?
C24 HU 0.9300 . ?
C24 C23 1.378(9) . ?
C23 HV 0.9300 . ?
C23 C22 1.362(9) . ?
C22 HW 0.9300 . ?
C22 C21 1.376(8) . ?
C21 H21 0.9300 . ?
C38 C39 1.388(7) . ?
C38 C43 1.399(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.371(8) . ?
C43 H43 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
O5 S2 O6 115.0(2) . . ?
O5 S2 O4 115.5(2) . . ?
O5 S2 C51 102.8(3) . . ?
O6 S2 C51 104.0(2) . . ?
O4 S2 O6 114.9(2) . . ?
O4 S2 C51 102.0(3) . . ?
O1 S1 C50 97.3(3) . . ?
O2 S1 O1 110.3(2) . . ?
O2 S1 O3 122.9(3) . . ?
O2 S1 C50 109.7(3) . . ?
O3 S1 O1 108.6(2) . . ?
O3 S1 C50 104.9(3) . . ?
F8 C52 S3 113.3(5) . . ?
F7 C52 F8 106.0(6) . . ?
F7 C52 F9 103.7(7) . . ?
F7 C52 S3 114.2(5) . . ?
F9 C52 F8 103.9(5) . . ?
F9 C52 S3 114.6(5) . . ?
O1 P1 C1 105.0(2) . . ?
O1 P1 C44 108.7(2) . . ?
O1 P1 C38 105.7(2) . . ?
C1 P1 C44 113.9(2) . . ?
C1 P1 C38 115.3(2) . . ?
C44 P1 C38 107.8(2) . . ?
C1 P3 C14 113.7(2) . . ?
C1 P3 C8 110.9(2) . . ?
C1 P3 C2 112.1(2) . . ?
C14 P3 C8 110.5(2) . . ?
C14 P3 C2 101.1(2) . . ?
C8 P3 C2 107.9(2) . . ?
C1 P2 C26 110.4(2) . . ?
C1 P2 C32 114.6(2) . . ?
C1 P2 C20 111.8(2) . . ?
C32 P2 C26 107.9(3) . . ?
C32 P2 C20 102.8(3) . . ?
C20 P2 C26 108.8(2) . . ?
S1 O1 P1 138.4(3) . . ?
F6 C51 S2 111.5(4) . . ?
F6 C51 F4 106.6(5) . . ?
F5 C51 S2 112.7(4) . . ?
F5 C51 F6 107.7(5) . . ?
F5 C51 F4 107.0(5) . . ?
F4 C51 S2 111.1(4) . . ?
F1 C50 S1 111.3(5) . . ?
F1 C50 F2 108.6(6) . . ?
F1 C50 F3 111.4(5) . . ?
F2 C50 S1 110.2(4) . . ?
F3 C50 S1 107.6(5) . . ?
F3 C50 F2 107.7(6) . . ?
P1 C1 P3 119.0(3) . . ?
P1 C1 P2 121.3(3) . . ?
P2 C1 P3 119.7(3) . . ?
C15 C14 P3 120.2(4) . . ?
C19 C14 P3 123.4(5) . . ?
C19 C14 C15 115.0(5) . . ?
C14 C15 H 117.2 . . ?
C16 C15 C14 125.6(7) . . ?
C16 C15 H 117.2 . . ?
C15 C16 HA 120.9 . . ?
C15 C16 C17 118.2(7) . . ?
C17 C16 HA 120.9 . . ?
C16 C17 HB 120.2 . . ?
C18 C17 C16 119.5(6) . . ?
C18 C17 HB 120.2 . . ?
C49 C44 P1 124.1(4) . . ?
C49 C44 C45 118.9(5) . . ?
C45 C44 P1 116.8(4) . . ?
C44 C49 HC 120.1 . . ?
C48 C49 C44 119.8(5) . . ?
C48 C49 HC 120.1 . . ?
C49 C48 HD 119.5 . . ?
C49 C48 C47 121.1(5) . . ?
C47 C48 HD 119.5 . . ?
C48 C47 HE 120.3 . . ?
C48 C47 C46 119.4(5) . . ?
C46 C47 HE 120.3 . . ?
C47 C46 HF 120.1 . . ?
C45 C46 C47 119.8(5) . . ?
C45 C46 HF 120.1 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(5) . . ?
C46 C45 H45 119.5 . . ?
C13 C8 P3 118.9(4) . . ?
C9 C8 P3 121.4(4) . . ?
C9 C8 C13 119.7(5) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C13 C12 HG 120.0 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 HG 120.0 . . ?
C12 C11 HH 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C10 C11 HH 120.0 . . ?
C11 C10 HI 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C9 C10 HI 119.8 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 HJ 120.2 . . ?
C10 C9 HJ 120.2 . . ?
C7 C2 P3 118.8(4) . . ?
C3 C2 P3 121.5(4) . . ?
C3 C2 C7 119.4(5) . . ?
C2 C7 HK 120.0 . . ?
C6 C7 C2 120.0(5) . . ?
C6 C7 HK 120.0 . . ?
C7 C6 HL 119.9 . . ?
C7 C6 C5 120.3(5) . . ?
C5 C6 HL 119.9 . . ?
C6 C5 HM 119.9 . . ?
C6 C5 C4 120.3(5) . . ?
C4 C5 HM 119.9 . . ?
C5 C4 HN 120.3 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 HN 120.3 . . ?
C2 C3 HO 119.7 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 HO 119.7 . . ?
C14 C19 HP 119.0 . . ?
C14 C19 C18 122.1(6) . . ?
C18 C19 HP 119.0 . . ?
C17 C18 C19 119.6(6) . . ?
C17 C18 HQ 120.2 . . ?
C19 C18 HQ 120.2 . . ?
C27 C26 P2 119.9(4) . . ?
C27 C26 C31 119.9(5) . . ?
C31 C26 P2 120.2(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 HR 119.3 . . ?
C29 C30 C31 121.5(6) . . ?
C31 C30 HR 119.3 . . ?
C26 C31 H31 120.7 . . ?
C30 C31 C26 118.7(5) . . ?
C30 C31 H31 120.7 . . ?
C33 C32 P2 118.7(5) . . ?
C37 C32 P2 123.9(5) . . ?
C37 C32 C33 117.4(6) . . ?
C32 C33 HS 118.9 . . ?
C34 C33 C32 122.2(7) . . ?
C34 C33 HS 118.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 HT 120.0 . . ?
C36 C35 C34 120.0(7) . . ?
C36 C35 HT 120.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(7) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 120.7(6) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C25 C20 P2 119.0(4) . . ?
C25 C20 C21 119.5(5) . . ?
C21 C20 P2 121.4(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 119.9(6) . . ?
C24 C25 H25 120.0 . . ?
C25 C24 HU 120.2 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 HU 120.2 . . ?
C24 C23 HV 119.6 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 HV 119.6 . . ?
C23 C22 HW 119.6 . . ?
C23 C22 C21 120.8(6) . . ?
C21 C22 HW 119.6 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C39 C38 P1 120.2(4) . . ?
C39 C38 C43 119.1(5) . . ?
C43 C38 P1 120.6(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(6) . . ?
C43 C42 H42 120.2 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.6(5) . . ?
C42 C43 H43 119.7 . . ?
O7 S3 C52 100.5(4) . . ?
O9 S3 C52 102.1(3) . . ?
O9 S3 O7 116.4(4) . . ?
O9 S3 O8 116.0(4) . . ?
O8 S3 C52 103.3(3) . . ?
O8 S3 O7 115.0(4) . . ?

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
P1 C44 C49 C48 176.9(5) . . . . ?
P1 C44 C45 C46 -177.0(4) . . . . ?
P1 C38 C39 C40 178.9(4) . . . . ?
P1 C38 C43 C42 -177.8(4) . . . . ?
P3 C14 C15 C16 -167.6(5) . . . . ?
P3 C14 C19 C18 167.5(5) . . . . ?
P3 C8 C13 C12 -176.3(4) . . . . ?
P3 C8 C9 C10 175.8(4) . . . . ?
P3 C2 C7 C6 -176.9(4) . . . . ?
P3 C2 C3 C4 176.5(4) . . . . ?
P2 C26 C27 C28 -177.7(4) . . . . ?
P2 C26 C31 C30 178.8(4) . . . . ?
P2 C32 C33 C34 -177.6(6) . . . . ?
P2 C32 C37 C36 178.3(5) . . . . ?
P2 C20 C25 C24 -177.0(4) . . . . ?
P2 C20 C21 C22 176.6(4) . . . . ?
F8 C52 S3 O7 -55.0(5) . . . . ?
F8 C52 S3 O9 65.2(5) . . . . ?
F8 C52 S3 O8 -174.1(5) . . . . ?
F7 C52 S3 O7 66.6(6) . . . . ?
F7 C52 S3 O9 -173.2(6) . . . . ?
F7 C52 S3 O8 -52.5(7) . . . . ?
F9 C52 S3 O7 -173.9(5) . . . . ?
F9 C52 S3 O9 -53.8(5) . . . . ?
F9 C52 S3 O8 67.0(5) . . . . ?
O5 S2 C51 F6 74.4(4) . . . . ?
O5 S2 C51 F5 -46.8(4) . . . . ?
O5 S2 C51 F4 -166.8(4) . . . . ?
O6 S2 C51 F6 -165.4(4) . . . . ?
O6 S2 C51 F5 73.4(4) . . . . ?
O6 S2 C51 F4 -46.6(5) . . . . ?
O4 S2 C51 F6 -45.6(5) . . . . ?
O4 S2 C51 F5 -166.8(4) . . . . ?
O4 S2 C51 F4 73.2(4) . . . . ?
O1 S1 C50 F1 -51.0(5) . . . . ?
O1 S1 C50 F2 69.5(5) . . . . ?
O1 S1 C50 F3 -173.4(5) . . . . ?
O1 P1 C1 P3 69.2(3) . . . . ?
O1 P1 C1 P2 -110.3(3) . . . . ?
O1 P1 C44 C49 16.1(5) . . . . ?
O1 P1 C44 C45 -168.0(4) . . . . ?
O1 P1 C38 C39 -145.8(4) . . . . ?
O1 P1 C38 C43 31.5(5) . . . . ?
O2 S1 O1 P1 -27.3(5) . . . . ?
O2 S1 C50 F1 -165.8(4) . . . . ?
O2 S1 C50 F2 -45.2(6) . . . . ?
O2 S1 C50 F3 71.9(5) . . . . ?
O3 S1 O1 P1 110.1(4) . . . . ?
O3 S1 C50 F1 60.4(5) . . . . ?
O3 S1 C50 F2 -179.0(5) . . . . ?
O3 S1 C50 F3 -61.9(5) . . . . ?
C50 S1 O1 P1 -141.5(4) . . . . ?
C1 P1 O1 S1 -179.3(4) . . . . ?
C1 P1 C44 C49 132.7(5) . . . . ?
C1 P1 C44 C45 -51.3(5) . . . . ?
C1 P1 C38 C39 98.8(5) . . . . ?
C1 P1 C38 C43 -84.0(5) . . . . ?
C1 P3 C14 C15 177.7(4) . . . . ?
C1 P3 C14 C19 11.7(5) . . . . ?
C1 P3 C8 C13 -54.1(5) . . . . ?
C1 P3 C8 C9 129.2(4) . . . . ?
C1 P3 C2 C7 -83.3(5) . . . . ?
C1 P3 C2 C3 102.6(5) . . . . ?
C1 P2 C26 C27 -55.7(5) . . . . ?
C1 P2 C26 C31 126.6(4) . . . . ?
C1 P2 C32 C33 169.2(5) . . . . ?
C1 P2 C32 C37 -8.2(7) . . . . ?
C1 P2 C20 C25 -83.0(5) . . . . ?
C1 P2 C20 C21 101.4(5) . . . . ?
C14 P3 C1 P1 -105.6(3) . . . . ?
C14 P3 C1 P2 73.9(3) . . . . ?
C14 P3 C8 C13 178.8(4) . . . . ?
C14 P3 C8 C9 2.1(5) . . . . ?
C14 P3 C2 C7 38.2(5) . . . . ?
C14 P3 C2 C3 -135.9(5) . . . . ?
C14 C15 C16 C17 0.0(10) . . . . ?
C14 C19 C18 C17 -0.7(10) . . . . ?
C15 C14 C19 C18 0.9(8) . . . . ?
C15 C16 C17 C18 0.2(10) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C44 P1 O1 S1 -57.1(4) . . . . ?
C44 P1 C1 P3 -49.6(4) . . . . ?
C44 P1 C1 P2 130.9(3) . . . . ?
C44 P1 C38 C39 -29.7(5) . . . . ?
C44 P1 C38 C43 147.6(4) . . . . ?
C44 C49 C48 C47 0.2(9) . . . . ?
C49 C44 C45 C46 -0.8(8) . . . . ?
C49 C48 C47 C46 -1.7(9) . . . . ?
C48 C47 C46 C45 1.9(8) . . . . ?
C47 C46 C45 C44 -0.7(8) . . . . ?
C45 C44 C49 C48 1.0(8) . . . . ?
C8 P3 C1 P1 129.1(3) . . . . ?
C8 P3 C1 P2 -51.4(4) . . . . ?
C8 P3 C14 C15 -56.8(5) . . . . ?
C8 P3 C14 C19 137.3(5) . . . . ?
C8 P3 C2 C7 154.3(4) . . . . ?
C8 P3 C2 C3 -19.8(5) . . . . ?
C8 C13 C12 C11 0.5(8) . . . . ?
C13 C8 C9 C10 -0.9(8) . . . . ?
C13 C12 C11 C10 -0.9(8) . . . . ?
C12 C11 C10 C9 0.5(8) . . . . ?
C11 C10 C9 C8 0.4(8) . . . . ?
C9 C8 C13 C12 0.4(7) . . . . ?
C2 P3 C1 P1 8.4(4) . . . . ?
C2 P3 C1 P2 -172.2(3) . . . . ?
C2 P3 C14 C15 57.3(5) . . . . ?
C2 P3 C14 C19 -108.6(5) . . . . ?
C2 P3 C8 C13 69.1(4) . . . . ?
C2 P3 C8 C9 -107.6(4) . . . . ?
C2 C7 C6 C5 2.3(9) . . . . ?
C7 C2 C3 C4 2.5(8) . . . . ?
C7 C6 C5 C4 -1.7(10) . . . . ?
C6 C5 C4 C3 1.5(10) . . . . ?
C5 C4 C3 C2 -1.9(9) . . . . ?
C3 C2 C7 C6 -2.6(8) . . . . ?
C19 C14 C15 C16 -0.6(9) . . . . ?
C26 P2 C1 P1 -47.7(4) . . . . ?
C26 P2 C1 P3 132.8(3) . . . . ?
C26 P2 C32 C33 -67.3(6) . . . . ?
C26 P2 C32 C37 115.3(5) . . . . ?
C26 P2 C20 C25 154.8(4) . . . . ?
C26 P2 C20 C21 -20.8(5) . . . . ?
C26 C27 C28 C29 -1.0(8) . . . . ?
C27 C26 C31 C30 1.2(8) . . . . ?
C27 C28 C29 C30 0.9(9) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C29 C30 C31 C26 -1.3(9) . . . . ?
C31 C26 C27 C28 0.0(8) . . . . ?
C32 P2 C1 P1 74.4(4) . . . . ?
C32 P2 C1 P3 -105.0(4) . . . . ?
C32 P2 C26 C27 178.3(4) . . . . ?
C32 P2 C26 C31 0.6(5) . . . . ?
C32 P2 C20 C25 40.5(5) . . . . ?
C32 P2 C20 C21 -135.1(5) . . . . ?
C32 C33 C34 C35 -1.6(12) . . . . ?
C33 C32 C37 C36 0.9(10) . . . . ?
C33 C34 C35 C36 2.3(13) . . . . ?
C34 C35 C36 C37 -1.5(12) . . . . ?
C35 C36 C37 C32 -0.1(11) . . . . ?
C37 C32 C33 C34 0.0(10) . . . . ?
C20 P2 C1 P1 -169.1(3) . . . . ?
C20 P2 C1 P3 11.5(4) . . . . ?
C20 P2 C26 C27 67.3(5) . . . . ?
C20 P2 C26 C31 -110.3(4) . . . . ?
C20 P2 C32 C33 47.7(6) . . . . ?
C20 P2 C32 C37 -129.7(6) . . . . ?
C20 C25 C24 C23 1.2(9) . . . . ?
C25 C20 C21 C22 1.0(8) . . . . ?
C25 C24 C23 C22 -0.8(10) . . . . ?
C24 C23 C22 C21 0.5(10) . . . . ?
C23 C22 C21 C20 -0.6(9) . . . . ?
C21 C20 C25 C24 -1.3(8) . . . . ?
C38 P1 O1 S1 58.4(4) . . . . ?
C38 P1 C1 P3 -174.9(3) . . . . ?
C38 P1 C1 P2 5.6(4) . . . . ?
C38 P1 C44 C49 -98.0(5) . . . . ?
C38 P1 C44 C45 77.9(4) . . . . ?
C38 C39 C40 C41 -1.7(8) . . . . ?
C39 C38 C43 C42 -0.5(8) . . . . ?
C39 C40 C41 C42 0.6(8) . . . . ?
C40 C41 C42 C43 0.6(9) . . . . ?
C41 C42 C43 C38 -0.6(9) . . . . ?
C43 C38 C39 C40 1.7(8) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_DIFMX01_jjw0281             
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: The molecule is disordered by a roation on the pseudo-threefold axis. The minor components are populated by approximately 5 and 10%. Refinement of a disordered model improves the R values but lacks data to keep the data/parameter ratio reasonable.
;
_vrf_DIFMX02_jjw0281             
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: as above
;
_vrf_PLAT097_jjw0281             
;
PROBLEM: Large Reported Max. (Positive) Residual Density 1.25 eA-3
RESPONSE: as above
;
####################################################################### 
# 
# 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_3OTf
_database_code_depnum_ccdc_archive 'CCDC 1517445'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2014-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.25 svn.r3098 for OlexSys, GUI svn.r4951)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C F3 O3 S, C49 H40 P3, C6 H5 F1'
_chemical_formula_sum            'C56 H45 F4 O3 P3 S'
_chemical_formula_weight         966.89
_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'
F F 0.0171 0.0103 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.864(2)
_cell_length_b                   15.907(3)
_cell_length_c                   20.806(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.742(8)
_cell_angle_gamma                90
_cell_volume                     4757.4(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8957
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0565 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.8890.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76663
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.504
_diffrn_reflns_theta_min         1.417
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10596
_reflns_number_total             13066
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13066
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.056
_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)+(0.0392P)²+2.9029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F4A-C51 = F4C-C54 = F4B-C53
 1.363 with sigma of 0.02
 C52-F4B \\sim F4B-C54
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F4B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F4B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.002
4. Others
 1*[Sof(F4C)+Sof(H54)]+1*[Sof(H51)+Sof(F4A)]+1*[Sof(H53)+Sof(F4B)]=1 with esd
 of 0.0001
 Sof(H54)=1-FVAR(1)
 Sof(F4C)=FVAR(1)
 Sof(H51)=1-FVAR(2)
 Sof(F4A)=FVAR(2)
 Sof(H53)=1-FVAR(3)
 Sof(F4B)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C53(H53), C52(H52), C54(H54), C51(H51), C56(H56), C55(H55), C35(H35),
 C36(H36), C37(H37), C49(H49), C48(H48), C47(H47), C23(H23), C22(H22), C21(H21),
  C34(H34), C33(H33), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C46(H46), C45(H45), C43(H43), C42(H42), C41(H41), C40(H40), C39(H39), C19(H19),
  C18(H18), C17(H17), C16(H16), C15(H15), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C7(H7), C6(H6), C5(H5), C4(H4), C3(H3), C25(H25), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.67810(2) 0.24089(2) 0.31410(2) 0.01722(8) Uani 1 1 d . . . . .
P2 P 0.30386(2) 0.20768(2) 0.50698(2) 0.01167(7) Uani 1 1 d . . . . .
P1 P 0.18941(2) 0.17571(2) 0.35531(2) 0.01198(7) Uani 1 1 d . . . . .
P3 P 0.21387(2) 0.34509(2) 0.41095(2) 0.01168(7) Uani 1 1 d . . . . .
F1 F 0.57882(7) 0.37902(6) 0.30936(5) 0.0317(2) Uani 1 1 d . . . . .
F2 F 0.52388(7) 0.27253(6) 0.34947(5) 0.0290(2) Uani 1 1 d . . . . .
F3 F 0.51024(7) 0.28058(7) 0.24452(5) 0.0354(2) Uani 1 1 d . . . . .
O1 O 0.64924(9) 0.15502(7) 0.30190(6) 0.0303(3) Uani 1 1 d . . . . .
O2 O 0.72647(8) 0.26005(8) 0.38162(6) 0.0303(3) Uani 1 1 d . . . . .
O3 O 0.71654(7) 0.27881(7) 0.26399(5) 0.0235(2) Uani 1 1 d . . . . .
F4C F 0.9462(3) 0.4391(2) 0.5804(2) 0.0512(14) Uani 0.278(2) 1 d D . P A 1
C53 C 0.89943(16) 0.35138(15) 0.64999(10) 0.0464(5) Uani 1 1 d D . . . .
H53 H 0.9207 0.3883 0.6866 0.056 Uiso 0.877(2) 1 calc R . P B 1
C52 C 0.86668(15) 0.27323(14) 0.65994(10) 0.0439(5) Uani 1 1 d D . . . .
H52 H 0.8643 0.2555 0.7031 0.053 Uiso 1 1 calc R . . . .
C54 C 0.90164(16) 0.37672(15) 0.58715(10) 0.0465(5) Uani 1 1 d D . . . .
H54 H 0.9250 0.4308 0.5808 0.056 Uiso 0.722(2) 1 calc R . P A 2
C51 C 0.83736(13) 0.22116(14) 0.60616(11) 0.0432(5) Uani 1 1 d D . . . .
H51 H 0.8157 0.1665 0.6130 0.052 Uiso 0.401(2) 1 calc R . P C 1
C56 C 0.83810(13) 0.24512(14) 0.54236(10) 0.0405(5) Uani 1 1 d . . . . .
H56 H 0.8170 0.2080 0.5059 0.049 Uiso 1 1 calc R . . . .
C55 C 0.87012(14) 0.32408(15) 0.53329(10) 0.0418(5) Uani 1 1 d . . . . .
H55 H 0.8706 0.3425 0.4899 0.050 Uiso 1 1 calc R . . . .
C35 C 0.60844(10) 0.29513(10) 0.56092(8) 0.0231(3) Uani 1 1 d . . . . .
H35 H 0.6710 0.3144 0.5728 0.028 Uiso 1 1 calc R . . . .
C36 C 0.57511(10) 0.24668(10) 0.60543(8) 0.0228(3) Uani 1 1 d . . . . .
H36 H 0.6150 0.2321 0.6473 0.027 Uiso 1 1 calc R . . . .
C37 C 0.48350(10) 0.21968(9) 0.58853(7) 0.0193(3) Uani 1 1 d . . . . .
H37 H 0.4611 0.1855 0.6185 0.023 Uiso 1 1 calc R . . . .
C32 C 0.42368(9) 0.24249(8) 0.52748(7) 0.0143(2) Uani 1 1 d . . . . .
C1 C 0.23933(9) 0.23873(8) 0.42817(6) 0.0117(2) Uani 1 1 d . . . . .
C44 C 0.10018(10) 0.10461(9) 0.37156(7) 0.0170(3) Uani 1 1 d . . . . .
C49 C 0.11502(11) 0.03374(10) 0.41241(8) 0.0228(3) Uani 1 1 d . . . . .
H49 H 0.1765 0.0189 0.4360 0.027 Uiso 1 1 calc R . . . .
C48 C 0.04014(13) -0.01533(12) 0.41884(10) 0.0341(4) Uani 1 1 d . U . . .
H48 H 0.0505 -0.0631 0.4472 0.041 Uiso 1 1 calc R . . . .
C47 C -0.04966(13) 0.00554(13) 0.38376(12) 0.0431(5) Uani 1 1 d . U . . .
H47 H -0.1005 -0.0282 0.3881 0.052 Uiso 1 1 calc R . . . .
C23 C 0.33907(11) -0.07816(9) 0.53980(8) 0.0220(3) Uani 1 1 d . . . . .
H23 H 0.3459 -0.1372 0.5459 0.026 Uiso 1 1 calc R . . . .
C22 C 0.38294(10) -0.03678(9) 0.49761(7) 0.0198(3) Uani 1 1 d . . . . .
H22 H 0.4203 -0.0676 0.4750 0.024 Uiso 1 1 calc R . . . .
C21 C 0.37258(9) 0.04941(9) 0.48820(7) 0.0161(3) Uani 1 1 d . . . . .
H21 H 0.4047 0.0776 0.4605 0.019 Uiso 1 1 calc R . . . .
C20 C 0.31507(9) 0.09493(8) 0.51936(7) 0.0138(2) Uani 1 1 d . . . . .
C34 C 0.55098(10) 0.31542(10) 0.49946(8) 0.0209(3) Uani 1 1 d . . . . .
H34 H 0.5746 0.3471 0.4687 0.025 Uiso 1 1 calc R . . . .
C33 C 0.45853(10) 0.28940(9) 0.48275(7) 0.0164(3) Uani 1 1 d . . . . .
H33 H 0.4191 0.3037 0.4406 0.020 Uiso 1 1 calc R . . . .
C26 C 0.24935(9) 0.24383(9) 0.57046(7) 0.0148(3) Uani 1 1 d . . . . .
C27 C 0.29540(11) 0.28884(9) 0.62659(7) 0.0193(3) Uani 1 1 d . . . . .
H27 H 0.3590 0.3036 0.6328 0.023 Uiso 1 1 calc R . . . .
C28 C 0.24810(12) 0.31211(10) 0.67343(7) 0.0255(3) Uani 1 1 d . . . . .
H28 H 0.2792 0.3438 0.7113 0.031 Uiso 1 1 calc R . . . .
C29 C 0.15594(12) 0.28952(11) 0.66540(8) 0.0291(4) Uani 1 1 d . . . . .
H29 H 0.1245 0.3047 0.6981 0.035 Uiso 1 1 calc R . . . .
C30 C 0.10955(11) 0.24474(10) 0.60962(8) 0.0250(3) Uani 1 1 d . . . . .
H30 H 0.0463 0.2293 0.6042 0.030 Uiso 1 1 calc R . . . .
C31 C 0.15528(10) 0.22254(9) 0.56184(7) 0.0187(3) Uani 1 1 d . . . . .
H31 H 0.1230 0.1929 0.5232 0.022 Uiso 1 1 calc R . . . .
C46 C -0.06556(12) 0.07479(13) 0.34273(11) 0.0402(4) Uani 1 1 d . U . . .
H46 H -0.1271 0.0888 0.3188 0.048 Uiso 1 1 calc R . . . .
C45 C 0.00909(11) 0.12404(10) 0.33659(9) 0.0264(3) Uani 1 1 d . . . . .
H45 H -0.0020 0.1717 0.3081 0.032 Uiso 1 1 calc R . . . .
C38 C 0.28002(9) 0.10535(8) 0.34198(6) 0.0127(2) Uani 1 1 d . . . . .
C43 C 0.26136(10) 0.02242(9) 0.32073(7) 0.0182(3) Uani 1 1 d . . . . .
H43 H 0.2010 -0.0002 0.3167 0.022 Uiso 1 1 calc R . . . .
C42 C 0.32982(11) -0.02752(10) 0.30540(8) 0.0241(3) Uani 1 1 d . . . . .
H42 H 0.3163 -0.0841 0.2917 0.029 Uiso 1 1 calc R . . . .
C41 C 0.41784(11) 0.00504(10) 0.31008(8) 0.0243(3) Uani 1 1 d . . . . .
H41 H 0.4648 -0.0293 0.3001 0.029 Uiso 1 1 calc R . . . .
C40 C 0.43714(10) 0.08801(9) 0.32937(7) 0.0197(3) Uani 1 1 d . . . . .
H40 H 0.4970 0.1109 0.3319 0.024 Uiso 1 1 calc R . . . .
C39 C 0.36882(9) 0.13747(9) 0.34502(7) 0.0153(3) Uani 1 1 d . . . . .
H39 H 0.3825 0.1943 0.3580 0.018 Uiso 1 1 calc R . . . .
C14 C 0.09311(9) 0.35875(8) 0.36661(7) 0.0147(3) Uani 1 1 d . . . . .
C19 C 0.02342(10) 0.31940(9) 0.38957(7) 0.0174(3) Uani 1 1 d . . . . .
H19 H 0.0397 0.2837 0.4274 0.021 Uiso 1 1 calc R . . . .
C18 C -0.06953(10) 0.33204(10) 0.35754(8) 0.0205(3) Uani 1 1 d . . . . .
H18 H -0.1167 0.3051 0.3734 0.025 Uiso 1 1 calc R . . . .
C17 C -0.09330(10) 0.38406(10) 0.30238(8) 0.0246(3) Uani 1 1 d . . . . .
H17 H -0.1569 0.3931 0.2806 0.030 Uiso 1 1 calc R . . . .
C16 C -0.02469(11) 0.42289(11) 0.27890(8) 0.0277(3) Uani 1 1 d . . . . .
H16 H -0.0414 0.4581 0.2408 0.033 Uiso 1 1 calc R . . . .
C15 C 0.06864(10) 0.41071(10) 0.31074(8) 0.0211(3) Uani 1 1 d . . . . .
H15 H 0.1156 0.4376 0.2946 0.025 Uiso 1 1 calc R . . . .
C8 C 0.27598(9) 0.39690(8) 0.35728(7) 0.0143(2) Uani 1 1 d . . . . .
C9 C 0.29379(10) 0.35251(9) 0.30399(7) 0.0181(3) Uani 1 1 d . . . . .
H9 H 0.2819 0.2938 0.3001 0.022 Uiso 1 1 calc R . . . .
C10 C 0.32871(11) 0.39348(10) 0.25670(8) 0.0226(3) Uani 1 1 d . . . . .
H10 H 0.3407 0.3627 0.2206 0.027 Uiso 1 1 calc R . . . .
C11 C 0.34618(11) 0.47901(10) 0.26178(8) 0.0244(3) Uani 1 1 d . . . . .
H11 H 0.3705 0.5068 0.2294 0.029 Uiso 1 1 calc R . . . .
C12 C 0.32811(12) 0.52396(10) 0.31418(8) 0.0270(3) Uani 1 1 d . . . . .
H12 H 0.3399 0.5827 0.3176 0.032 Uiso 1 1 calc R . . . .
C13 C 0.29286(11) 0.48343(9) 0.36173(8) 0.0218(3) Uani 1 1 d . . . . .
H13 H 0.2802 0.5146 0.3974 0.026 Uiso 1 1 calc R . . . .
C2 C 0.23259(10) 0.40959(8) 0.48504(7) 0.0151(3) Uani 1 1 d . . . . .
C7 C 0.15856(10) 0.42786(9) 0.51295(7) 0.0187(3) Uani 1 1 d . . . . .
H7 H 0.0983 0.4064 0.4930 0.022 Uiso 1 1 calc R . . . .
C6 C 0.17267(12) 0.47714(10) 0.56956(8) 0.0238(3) Uani 1 1 d . . . . .
H6 H 0.1221 0.4891 0.5883 0.029 Uiso 1 1 calc R . . . .
C5 C 0.26022(12) 0.50910(10) 0.59905(8) 0.0269(3) Uani 1 1 d . . . . .
H5 H 0.2695 0.5432 0.6377 0.032 Uiso 1 1 calc R . . . .
C4 C 0.33406(12) 0.49117(10) 0.57209(8) 0.0241(3) Uani 1 1 d . . . . .
H4 H 0.3942 0.5127 0.5925 0.029 Uiso 1 1 calc R . . . .
C3 C 0.32084(10) 0.44186(9) 0.51527(7) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.3718 0.4300 0.4969 0.023 Uiso 1 1 calc R . . . .
C25 C 0.27282(10) 0.05292(9) 0.56298(7) 0.0198(3) Uani 1 1 d . . . . .
H25 H 0.2355 0.0833 0.5859 0.024 Uiso 1 1 calc R . . . .
C24 C 0.28520(11) -0.03300(10) 0.57300(8) 0.0240(3) Uani 1 1 d . . . . .
H24 H 0.2565 -0.0610 0.6029 0.029 Uiso 1 1 calc R . . . .
C50 C 0.56771(10) 0.29582(9) 0.30390(7) 0.0186(3) Uani 1 1 d . . . . .
F4A F 0.80698(14) 0.14831(11) 0.61717(11) 0.0440(6) Uani 0.599(2) 1 d D . P C 2
F4B F 0.9197(8) 0.3918(5) 0.6961(4) 0.053(3) Uani 0.123(2) 1 d D U P B 3


_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 1.4349(12) . ?
S1 O2 1.4385(12) . ?
S1 O3 1.4424(11) . ?
S1 C50 1.8230(15) . ?
P2 C32 1.8093(14) . ?
P2 C1 1.7471(13) . ?
P2 C20 1.8135(14) . ?
P2 C26 1.8103(14) . ?
P1 C1 1.8114(13) . ?
P1 C44 1.8386(14) . ?
P1 C38 1.8257(14) . ?
P3 C1 1.7506(13) . ?
P3 C14 1.8105(14) . ?
P3 C8 1.8173(14) . ?
P3 C2 1.8133(14) . ?
F1 C50 1.3348(17) . ?
F2 C50 1.3324(17) . ?
F3 C50 1.3333(17) . ?
F4C C54 1.221(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.370(3) . ?
C53 C54 1.377(3) . ?
C53 F4B 1.129(8) . ?
C52 H52 0.9500 . ?
C52 C51 1.371(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(3) . ?
C51 H51 0.9500 . ?
C51 C56 1.384(3) . ?
C51 F4A 1.285(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.373(3) . ?
C55 H55 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.389(2) . ?
C35 C34 1.383(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(2) . ?
C37 H37 0.9500 . ?
C37 C32 1.4003(19) . ?
C32 C33 1.3917(19) . ?
C44 C49 1.395(2) . ?
C44 C45 1.399(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.389(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.377(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(2) . ?
C23 C24 1.384(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.3990(19) . ?
C20 C25 1.3981(19) . ?
C34 H34 0.9500 . ?
C34 C33 1.3919(19) . ?
C33 H33 0.9500 . ?
C26 C27 1.392(2) . ?
C26 C31 1.4051(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(2) . ?
C31 H31 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.391(2) . ?
C45 H45 0.9500 . ?
C38 C43 1.3966(19) . ?
C38 C39 1.4017(18) . ?
C43 H43 0.9500 . ?
C43 C42 1.390(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.388(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.3873(19) . ?
C39 H39 0.9500 . ?
C14 C19 1.3946(19) . ?
C14 C15 1.397(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(2) . ?
C15 H15 0.9500 . ?
C8 C9 1.3955(19) . ?
C8 C13 1.3980(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C2 C7 1.399(2) . ?
C2 C3 1.400(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.388(2) . ?
C24 H24 0.9500 . ?

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 115.28(8) . . ?
O1 S1 O3 115.20(7) . . ?
O1 S1 C50 102.47(7) . . ?
O2 S1 O3 115.21(7) . . ?
O2 S1 C50 102.92(7) . . ?
O3 S1 C50 103.05(7) . . ?
C32 P2 C20 102.70(6) . . ?
C32 P2 C26 109.10(6) . . ?
C1 P2 C32 114.03(6) . . ?
C1 P2 C20 114.93(6) . . ?
C1 P2 C26 110.74(6) . . ?
C26 P2 C20 104.63(6) . . ?
C1 P1 C44 110.34(6) . . ?
C1 P1 C38 107.78(6) . . ?
C38 P1 C44 104.21(6) . . ?
C1 P3 C14 110.79(6) . . ?
C1 P3 C8 116.54(6) . . ?
C1 P3 C2 113.23(6) . . ?
C14 P3 C8 103.02(6) . . ?
C14 P3 C2 106.44(6) . . ?
C2 P3 C8 105.88(6) . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.3(2) . . ?
C54 C53 H53 119.9 . . ?
F4B C53 C52 114.6(4) . . ?
F4B C53 C54 125.0(4) . . ?
C53 C52 H52 120.8 . . ?
C53 C52 C51 118.45(19) . . ?
C51 C52 H52 120.8 . . ?
F4C C54 C53 119.5(3) . . ?
F4C C54 C55 118.8(3) . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.5(2) . . ?
C55 C54 H54 119.7 . . ?
C52 C51 H51 118.7 . . ?
C52 C51 C56 122.6(2) . . ?
C56 C51 H51 118.7 . . ?
F4A C51 C52 116.9(2) . . ?
F4A C51 C56 120.5(2) . . ?
C51 C56 H56 120.9 . . ?
C55 C56 C51 118.1(2) . . ?
C55 C56 H56 120.9 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.04(19) . . ?
C56 C55 H55 120.0 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.31(14) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.80(14) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C32 120.41(14) . . ?
C32 C37 H37 119.8 . . ?
C37 C32 P2 119.62(11) . . ?
C33 C32 P2 121.20(10) . . ?
C33 C32 C37 119.15(13) . . ?
P2 C1 P1 129.73(8) . . ?
P2 C1 P3 120.25(7) . . ?
P3 C1 P1 110.02(7) . . ?
C49 C44 P1 126.83(11) . . ?
C49 C44 C45 118.52(14) . . ?
C45 C44 P1 114.61(12) . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.31(16) . . ?
C48 C49 H49 119.8 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.01(17) . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.49(17) . . ?
C46 C47 H47 119.8 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.66(14) . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.36(14) . . ?
C21 C22 H22 119.8 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.31(13) . . ?
C20 C21 H21 119.8 . . ?
C21 C20 P2 119.39(10) . . ?
C25 C20 P2 121.65(11) . . ?
C25 C20 C21 118.81(13) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 119.98(14) . . ?
C33 C34 H34 120.0 . . ?
C32 C33 C34 120.28(13) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C27 C26 P2 124.03(11) . . ?
C27 C26 C31 119.48(13) . . ?
C31 C26 P2 116.48(10) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.79(14) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.53(15) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.03(14) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.09(15) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.06(14) . . ?
C30 C31 H31 120.0 . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.52(17) . . ?
C45 C46 H46 120.2 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.14(17) . . ?
C46 C45 H45 119.4 . . ?
C43 C38 P1 122.17(10) . . ?
C43 C38 C39 117.87(12) . . ?
C39 C38 P1 119.49(10) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 120.95(13) . . ?
C42 C43 H43 119.5 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.18(14) . . ?
C41 C42 H42 119.9 . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.81(14) . . ?
C40 C41 H41 120.1 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.82(13) . . ?
C39 C40 H40 120.1 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.33(13) . . ?
C40 C39 H39 119.3 . . ?
C19 C14 P3 119.87(10) . . ?
C19 C14 C15 119.46(13) . . ?
C15 C14 P3 120.63(11) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.40(13) . . ?
C18 C19 H19 119.8 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.82(14) . . ?
C17 C18 H18 120.1 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.24(14) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.35(14) . . ?
C15 C16 H16 119.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.72(14) . . ?
C16 C15 H15 120.1 . . ?
C9 C8 P3 119.17(10) . . ?
C9 C8 C13 118.92(13) . . ?
C13 C8 P3 121.10(11) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.46(13) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.31(14) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.81(14) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.27(14) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.22(14) . . ?
C12 C13 H13 119.9 . . ?
C7 C2 P3 120.24(11) . . ?
C7 C2 C3 118.90(13) . . ?
C3 C2 P3 120.86(11) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.35(14) . . ?
C6 C7 H7 119.8 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.38(15) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.81(14) . . ?
C4 C5 H5 120.1 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.40(15) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.15(14) . . ?
C4 C3 H3 119.9 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.26(14) . . ?
C24 C25 H25 119.9 . . ?
C23 C24 C25 120.51(14) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
F1 C50 S1 112.15(10) . . ?
F2 C50 S1 111.87(10) . . ?
F2 C50 F1 106.70(12) . . ?
F2 C50 F3 107.15(12) . . ?
F3 C50 S1 111.48(10) . . ?
F3 C50 F1 107.18(13) . . ?

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
P2 C32 C33 C34 -179.88(11) . . . . ?
P2 C20 C25 C24 -177.90(12) . . . . ?
P2 C26 C27 C28 -178.43(11) . . . . ?
P2 C26 C31 C30 177.26(11) . . . . ?
P1 C44 C49 C48 -178.67(13) . . . . ?
P1 C44 C45 C46 178.62(14) . . . . ?
P1 C38 C43 C42 174.33(12) . . . . ?
P1 C38 C39 C40 -174.16(11) . . . . ?
P3 C14 C19 C18 177.46(11) . . . . ?
P3 C14 C15 C16 -177.55(12) . . . . ?
P3 C8 C9 C10 170.60(12) . . . . ?
P3 C8 C13 C12 -170.56(13) . . . . ?
P3 C2 C7 C6 -179.99(11) . . . . ?
P3 C2 C3 C4 -179.95(11) . . . . ?
O1 S1 C50 F1 -176.17(10) . . . . ?
O1 S1 C50 F2 63.97(11) . . . . ?
O1 S1 C50 F3 -55.98(12) . . . . ?
O2 S1 C50 F1 63.86(12) . . . . ?
O2 S1 C50 F2 -55.99(11) . . . . ?
O2 S1 C50 F3 -175.95(11) . . . . ?
O3 S1 C50 F1 -56.25(12) . . . . ?
O3 S1 C50 F2 -176.10(10) . . . . ?
O3 S1 C50 F3 63.94(12) . . . . ?
F4C C54 C55 C56 165.8(3) . . . . ?
C53 C52 C51 C56 -1.2(3) . . . . ?
C53 C52 C51 F4A -180.0(2) . . . . ?
C53 C54 C55 C56 -1.4(3) . . . . ?
C52 C53 C54 F4C -166.5(3) . . . . ?
C52 C53 C54 C55 0.6(3) . . . . ?
C52 C51 C56 C55 0.4(3) . . . . ?
C54 C53 C52 C51 0.7(3) . . . . ?
C51 C56 C55 C54 0.9(3) . . . . ?
C35 C36 C37 C32 -1.5(2) . . . . ?
C35 C34 C33 C32 -0.4(2) . . . . ?
C36 C35 C34 C33 1.9(2) . . . . ?
C36 C37 C32 P2 -179.14(12) . . . . ?
C36 C37 C32 C33 2.9(2) . . . . ?
C37 C32 C33 C34 -2.0(2) . . . . ?
C32 P2 C1 P1 113.09(10) . . . . ?
C32 P2 C1 P3 -67.33(10) . . . . ?
C32 P2 C20 C21 -52.18(12) . . . . ?
C32 P2 C20 C25 123.27(12) . . . . ?
C32 P2 C26 C27 -1.88(14) . . . . ?
C32 P2 C26 C31 179.57(11) . . . . ?
C1 P2 C32 C37 -178.21(11) . . . . ?
C1 P2 C32 C33 -0.30(14) . . . . ?
C1 P2 C20 C21 72.23(12) . . . . ?
C1 P2 C20 C25 -112.32(12) . . . . ?
C1 P2 C26 C27 -128.18(12) . . . . ?
C1 P2 C26 C31 53.28(12) . . . . ?
C1 P1 C44 C49 -71.46(14) . . . . ?
C1 P1 C44 C45 110.92(12) . . . . ?
C1 P1 C38 C43 141.54(11) . . . . ?
C1 P1 C38 C39 -46.52(12) . . . . ?
C1 P3 C14 C19 48.23(13) . . . . ?
C1 P3 C14 C15 -133.93(12) . . . . ?
C1 P3 C8 C9 37.59(13) . . . . ?
C1 P3 C8 C13 -152.81(12) . . . . ?
C1 P3 C2 C7 -94.98(12) . . . . ?
C1 P3 C2 C3 84.99(12) . . . . ?
C44 P1 C1 P2 63.74(11) . . . . ?
C44 P1 C1 P3 -115.88(8) . . . . ?
C44 P1 C38 C43 24.30(13) . . . . ?
C44 P1 C38 C39 -163.77(11) . . . . ?
C44 C49 C48 C47 0.9(3) . . . . ?
C49 C44 C45 C46 0.8(2) . . . . ?
C49 C48 C47 C46 -0.3(3) . . . . ?
C48 C47 C46 C45 -0.1(3) . . . . ?
C47 C46 C45 C44 -0.2(3) . . . . ?
C23 C22 C21 C20 -2.3(2) . . . . ?
C22 C23 C24 C25 1.7(2) . . . . ?
C22 C21 C20 P2 179.28(11) . . . . ?
C22 C21 C20 C25 3.7(2) . . . . ?
C21 C20 C25 C24 -2.4(2) . . . . ?
C20 P2 C32 C37 -53.20(13) . . . . ?
C20 P2 C32 C33 124.71(12) . . . . ?
C20 P2 C1 P1 -5.13(12) . . . . ?
C20 P2 C1 P3 174.46(7) . . . . ?
C20 P2 C26 C27 107.44(13) . . . . ?
C20 P2 C26 C31 -71.11(12) . . . . ?
C20 C25 C24 C23 -0.3(2) . . . . ?
C34 C35 C36 C37 -1.0(2) . . . . ?
C26 P2 C32 C37 57.40(13) . . . . ?
C26 P2 C32 C33 -124.69(12) . . . . ?
C26 P2 C1 P1 -123.41(10) . . . . ?
C26 P2 C1 P3 56.18(10) . . . . ?
C26 P2 C20 C21 -166.10(11) . . . . ?
C26 P2 C20 C25 9.35(13) . . . . ?
C26 C27 C28 C29 1.2(2) . . . . ?
C27 C26 C31 C30 -1.4(2) . . . . ?
C27 C28 C29 C30 -1.3(2) . . . . ?
C28 C29 C30 C31 0.0(2) . . . . ?
C29 C30 C31 C26 1.3(2) . . . . ?
C31 C26 C27 C28 0.1(2) . . . . ?
C45 C44 C49 C48 -1.1(2) . . . . ?
C38 P1 C1 P2 -49.45(11) . . . . ?
C38 P1 C1 P3 130.93(7) . . . . ?
C38 P1 C44 C49 44.00(14) . . . . ?
C38 P1 C44 C45 -133.62(11) . . . . ?
C38 C43 C42 C41 -1.0(2) . . . . ?
C43 C38 C39 C40 -1.9(2) . . . . ?
C43 C42 C41 C40 -0.8(3) . . . . ?
C42 C41 C40 C39 1.2(2) . . . . ?
C41 C40 C39 C38 0.2(2) . . . . ?
C39 C38 C43 C42 2.3(2) . . . . ?
C14 P3 C1 P2 -134.87(8) . . . . ?
C14 P3 C1 P1 44.79(9) . . . . ?
C14 P3 C8 C9 -83.93(12) . . . . ?
C14 P3 C8 C13 85.67(13) . . . . ?
C14 P3 C2 C7 26.98(13) . . . . ?
C14 P3 C2 C3 -153.05(11) . . . . ?
C14 C19 C18 C17 0.0(2) . . . . ?
C19 C14 C15 C16 0.3(2) . . . . ?
C19 C18 C17 C16 0.5(2) . . . . ?
C18 C17 C16 C15 -0.6(3) . . . . ?
C17 C16 C15 C14 0.2(2) . . . . ?
C15 C14 C19 C18 -0.4(2) . . . . ?
C8 P3 C1 P2 107.80(9) . . . . ?
C8 P3 C1 P1 -72.54(9) . . . . ?
C8 P3 C14 C19 173.57(11) . . . . ?
C8 P3 C14 C15 -8.60(13) . . . . ?
C8 P3 C2 C7 136.14(11) . . . . ?
C8 P3 C2 C3 -43.89(13) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C8 C13 C12 -0.9(2) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C13 C8 C9 C10 0.8(2) . . . . ?
C2 P3 C1 P2 -15.38(11) . . . . ?
C2 P3 C1 P1 164.28(7) . . . . ?
C2 P3 C14 C19 -75.26(12) . . . . ?
C2 P3 C14 C15 102.57(12) . . . . ?
C2 P3 C8 C9 164.50(11) . . . . ?
C2 P3 C8 C13 -25.90(14) . . . . ?
C2 C7 C6 C5 0.2(2) . . . . ?
C7 C2 C3 C4 0.0(2) . . . . ?
C7 C6 C5 C4 -0.5(2) . . . . ?
C6 C5 C4 C3 0.5(2) . . . . ?
C5 C4 C3 C2 -0.3(2) . . . . ?
C3 C2 C7 C6 0.0(2) . . . . ?
C24 C23 C22 C21 -0.4(2) . . . . ?
F4A C51 C56 C55 179.1(2) . . . . ?
F4B C53 C52 C51 177.7(7) . . . . ?
F4B C53 C54 F4C 16.8(8) . . . . ?
F4B C53 C54 C55 -176.1(7) . . . . ?

_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_7OTf2
_database_code_depnum_ccdc_archive 'CCDC 1517446'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H41 O P3, 2(C6 H5 F), 2(C F3 O3 S)'
_chemical_formula_sum            'C63 H51 F8 O7 P3 S2'
_chemical_formula_weight         1229.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C504 H408 F64 O56 P24 S16 '
_chemical_oxdiff_usercomment     'MY695, PhF'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.27568(7)
_cell_length_b                   19.40125(7)
_cell_length_c                   30.87590(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.4701(4)
_cell_angle_gamma                90
_cell_volume                     11354.48(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    75292
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      76.4040
_cell_measurement_theta_min      2.6980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0256
10 -3 -14 0.1080
6 11 -1 0.1291
0 12 5 0.0922
-2 -10 -10 0.0487
10 -3 7 0.1087
-10 8 6 0.1267
0 0 1 0.0256
3 11 8 0.1067

_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 0.0000 -0.9994 0.0427 0.0253 0.0103
9.9971 -2.9989 -13.9887 0.0251 0.9238 0.3959
5.9994 10.9939 -1.0019 -0.1562 0.5280 -0.8312
0.0016 11.9937 4.9931 -0.0778 0.0244 -0.9820
-1.9984 -9.9945 -9.9907 0.4218 0.0056 0.8745
9.9909 -2.9993 6.9976 -0.8719 0.3930 0.1799
-9.9934 7.9964 5.9924 0.3732 -0.6588 -0.7013
-0.0003 -0.0000 0.9994 -0.0427 -0.0253 -0.0103
2.9986 10.9939 7.9918 -0.3789 0.1183 -0.9295

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            122272
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.628
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -2.00   0.50    2.50    --  -38.50 125.00  30.00  184
  2  ω   -109.00 -12.00   0.50    2.50    --  -38.50 -57.00  30.00  194
  3  ω   -111.00 -16.00   0.50    2.50    --  -38.50 -38.00 120.00  190
  4  ω     23.00  98.00   0.50    2.50    --   42.75-125.00-180.00  150
  5  ω     39.00 121.00   0.50   10.00    --  111.00-125.00-120.00  164
  6  ω     87.00 178.00   0.50   10.00    --  111.00  30.00 120.00  182
  7  ω     41.00 139.00   0.50   10.00    --  111.00 -61.00-180.00  196
  8  ω     87.00 178.00   0.50   10.00    --  111.00  45.00-150.00  182
  9  ω     36.00 135.00   0.50   10.00    --  111.00 -30.00   0.00  198
 10  ω     87.00 178.00   0.50   10.00    --  111.00  45.00 -30.00  182
 11  ω     39.00 121.00   0.50   10.00    --  111.00-125.00-180.00  164
 12  ω     39.00 121.00   0.50   10.00    --  111.00-125.00  90.00  164
 13  ω     94.00 178.00   0.50   10.00    --  111.00 125.00  90.00  168
 14  ω     41.00 139.00   0.50   10.00    --  111.00 -61.00  30.00  196
 15  ω     41.00 139.00   0.50   10.00    --  111.00 -61.00   0.00  196
 16  ω     37.00 142.00   0.50   10.00    --  111.00 -77.00 120.00  210
 17  ω     87.00 178.00   0.50   10.00    --  111.00  45.00-180.00  182
 18  ω   -109.00 -12.00   0.50    2.50    --  -38.50 -57.00 -90.00  194
 19  ω    -27.00  30.00   0.50    2.50    --   42.75 -57.00-120.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0539249000
_diffrn_orient_matrix_UB_12      0.0113249000
_diffrn_orient_matrix_UB_13      -0.0427596000
_diffrn_orient_matrix_UB_21      0.0608027000
_diffrn_orient_matrix_UB_22      0.0125452000
_diffrn_orient_matrix_UB_23      -0.0252750000
_diffrn_orient_matrix_UB_31      0.0019210000
_diffrn_orient_matrix_UB_32      -0.0775909000
_diffrn_orient_matrix_UB_33      -0.0102914000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22830
_reflns_number_total             23737
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1542
_refine_ls_number_reflns         23737
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+7.3572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C57A-C52A \\sim C56A-C57A \\sim C56A-C55A \\sim C55A-C54A \\sim C54A-C53A
\\sim C53A-C52A
 with sigma of 0.01
3. Same fragment restrains
{C62C, C58C, C60C, F8C, C59C, C61C, C63C} sigma for 1-2: 0.002, 1-3: 0.002
as
{C62B, C58B, C60B, F8B, C59B, C61B, C63B}
4. Others
 Sof(H58A)=Sof(F8D)=1-FVAR(1)
 Sof(H59A)=Sof(F8A)=FVAR(1)
 Sof(C62C)=Sof(H62C)=Sof(C58C)=Sof(C60C)=Sof(H60C)=Sof(F8C)=Sof(C59C)=
 Sof(H59C)=Sof(C61C)=Sof(H61C)=Sof(C63C)=Sof(H63C)=1-FVAR(2)
 Sof(C62B)=Sof(H62B)=Sof(C58B)=Sof(C60B)=Sof(H60B)=Sof(F8B)=Sof(C59B)=
 Sof(H59B)=Sof(C61B)=Sof(H61B)=Sof(C63B)=Sof(H63B)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A),
 C11A(H11A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A), C39A(H39A),
 C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C45A(H45A), C46A(H46A),
 C47A(H47A), C48A(H48A), C49A(H49A), C58A(H58A), C59A(H59A), C60A(H60A),
 C61A(H61A), C62A(H62A), C63A(H63A), C53A(H53A), C54A(H54A), C55A(H55A),
 C56A(H56A), C57A(H57A), C62B(H62B), C60B(H60B), C59B(H59B), C61B(H61B),
 C63B(H63B), C62C(H62C), C60C(H60C), C59C(H59C), C61C(H61C), C63C(H63C),
 C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B),
 C11B(H11B), C12B(H12B), C13B(H13B), C15B(H15B), C16B(H16B), C17B(H17B),
 C18B(H18B), C19B(H19B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B),
 C25B(H25B), C27B(H27B), C28B(H28B), C29B(H29B), C30B(H30B), C31B(H31B),
 C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B), C39B(H39B),
 C40B(H40B), C41B(H41B), C42B(H42B), C43B(H43B), C45B(H45B), C46B(H46B),
 C47B(H47B), C48B(H48B), C49B(H49B), C53B(H53B), C54B(H54B), C55B(H55B),
 C56B(H56B), C57B(H57B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
P1A P 0.68477(2) 0.74050(2) 0.66497(2) 0.01199(7) Uani 1 1 d . . . . .
P2A P 0.76194(2) 0.64609(2) 0.61344(2) 0.01220(7) Uani 1 1 d . . . . .
P3A P 0.81477(2) 0.66197(2) 0.71396(2) 0.01202(7) Uani 1 1 d . . . . .
O1A O 0.61283(5) 0.70561(5) 0.64544(3) 0.01628(19) Uani 1 1 d . . . . .
H1A H 0.5966(15) 0.6728(15) 0.6574(9) 0.057(8) Uiso 1 1 d . . . . .
C1A C 0.75795(7) 0.68690(7) 0.66458(4) 0.0129(2) Uani 1 1 d . . . . .
C2A C 0.68379(7) 0.81448(7) 0.63020(4) 0.0156(3) Uani 1 1 d . . . . .
C3A C 0.74583(8) 0.84514(7) 0.62249(5) 0.0193(3) Uani 1 1 d . . . . .
H3A H 0.7894 0.8271 0.6354 0.023 Uiso 1 1 calc R . . . .
C4A C 0.74238(9) 0.90287(8) 0.59537(5) 0.0256(3) Uani 1 1 d . . . . .
H4A H 0.7836 0.9238 0.5904 0.031 Uiso 1 1 calc R . . . .
C5A C 0.67715(10) 0.92919(8) 0.57578(6) 0.0298(3) Uani 1 1 d . . . . .
H5A H 0.6749 0.9669 0.5570 0.036 Uiso 1 1 calc R . . . .
C6A C 0.61547(9) 0.89960(8) 0.58409(6) 0.0284(3) Uani 1 1 d . . . . .
H6A H 0.5720 0.9179 0.5712 0.034 Uiso 1 1 calc R . . . .
C7A C 0.61842(8) 0.84277(8) 0.61156(5) 0.0218(3) Uani 1 1 d . . . . .
H7A H 0.5770 0.8235 0.6176 0.026 Uiso 1 1 calc R . . . .
C8A C 0.67620(7) 0.77339(7) 0.71828(4) 0.0157(3) Uani 1 1 d . . . . .
C9A C 0.62837(8) 0.74262(8) 0.74150(5) 0.0205(3) Uani 1 1 d . . . . .
H9A H 0.6072 0.7009 0.7320 0.025 Uiso 1 1 calc R . . . .
C10A C 0.61272(8) 0.77465(9) 0.77878(5) 0.0255(3) Uani 1 1 d . . . . .
H10A H 0.5810 0.7542 0.7942 0.031 Uiso 1 1 calc R . . . .
C11A C 0.64409(8) 0.83681(9) 0.79308(5) 0.0260(3) Uani 1 1 d . . . . .
H11A H 0.6333 0.8580 0.8181 0.031 Uiso 1 1 calc R . . . .
C12A C 0.69157(8) 0.86750(8) 0.77021(5) 0.0241(3) Uani 1 1 d . . . . .
H12A H 0.7129 0.9090 0.7801 0.029 Uiso 1 1 calc R . . . .
C13A C 0.70737(7) 0.83649(7) 0.73270(5) 0.0186(3) Uani 1 1 d . . . . .
H13A H 0.7386 0.8576 0.7172 0.022 Uiso 1 1 calc R . . . .
C14A C 0.75312(7) 0.55371(7) 0.61761(4) 0.0153(2) Uani 1 1 d . . . . .
C15A C 0.69704(7) 0.52828(7) 0.63592(5) 0.0179(3) Uani 1 1 d . . . . .
H15A H 0.6661 0.5587 0.6458 0.022 Uiso 1 1 calc R . . . .
C16A C 0.68754(8) 0.45775(8) 0.63931(5) 0.0226(3) Uani 1 1 d . . . . .
H16A H 0.6501 0.4409 0.6515 0.027 Uiso 1 1 calc R . . . .
C17A C 0.73375(8) 0.41220(8) 0.62459(5) 0.0246(3) Uani 1 1 d . . . . .
H17A H 0.7271 0.3649 0.6268 0.029 Uiso 1 1 calc R . . . .
C18A C 0.78973(8) 0.43685(8) 0.60663(5) 0.0231(3) Uani 1 1 d . . . . .
H18A H 0.8206 0.4061 0.5969 0.028 Uiso 1 1 calc R . . . .
C19A C 0.79979(7) 0.50762(7) 0.60309(5) 0.0193(3) Uani 1 1 d . . . . .
H19A H 0.8375 0.5242 0.5911 0.023 Uiso 1 1 calc R . . . .
C20A C 0.69191(7) 0.67482(7) 0.56988(4) 0.0154(3) Uani 1 1 d . . . . .
C21A C 0.62917(7) 0.63799(8) 0.55845(5) 0.0203(3) Uani 1 1 d . . . . .
H21A H 0.6213 0.5988 0.5743 0.024 Uiso 1 1 calc R . . . .
C22A C 0.57840(8) 0.66003(9) 0.52330(5) 0.0262(3) Uani 1 1 d . . . . .
H22A H 0.5367 0.6353 0.5156 0.031 Uiso 1 1 calc R . . . .
C23A C 0.58939(8) 0.71844(9) 0.49972(5) 0.0259(3) Uani 1 1 d . . . . .
H23A H 0.5549 0.7331 0.4764 0.031 Uiso 1 1 calc R . . . .
C24A C 0.65193(8) 0.75506(8) 0.51087(5) 0.0237(3) Uani 1 1 d . . . . .
H24A H 0.6592 0.7944 0.4951 0.028 Uiso 1 1 calc R . . . .
C25A C 0.70361(8) 0.73316(7) 0.54542(5) 0.0188(3) Uani 1 1 d . . . . .
H25A H 0.7459 0.7572 0.5523 0.023 Uiso 1 1 calc R . . . .
C26A C 0.83901(7) 0.66451(7) 0.59009(5) 0.0162(3) Uani 1 1 d . . . . .
C27A C 0.89031(7) 0.71167(7) 0.60816(5) 0.0183(3) Uani 1 1 d . . . . .
H27A H 0.8880 0.7329 0.6349 0.022 Uiso 1 1 calc R . . . .
C28A C 0.94530(8) 0.72697(8) 0.58605(6) 0.0250(3) Uani 1 1 d . . . . .
H28A H 0.9797 0.7588 0.5979 0.030 Uiso 1 1 calc R . . . .
C29A C 0.94882(8) 0.69486(9) 0.54646(6) 0.0280(3) Uani 1 1 d . . . . .
H29A H 0.9866 0.7039 0.5324 0.034 Uiso 1 1 calc R . . . .
C30A C 0.89631(8) 0.64927(8) 0.52758(5) 0.0254(3) Uani 1 1 d . . . . .
H30A H 0.8985 0.6287 0.5007 0.030 Uiso 1 1 calc R . . . .
C31A C 0.84087(8) 0.63463(8) 0.54888(5) 0.0211(3) Uani 1 1 d . . . . .
H31A H 0.8050 0.6051 0.5360 0.025 Uiso 1 1 calc R . . . .
C32A C 0.77622(7) 0.60191(7) 0.74749(4) 0.0152(2) Uani 1 1 d . . . . .
C33A C 0.70467(7) 0.58620(7) 0.73776(5) 0.0187(3) Uani 1 1 d . . . . .
H33A H 0.6761 0.6072 0.7139 0.022 Uiso 1 1 calc R . . . .
C34A C 0.67551(8) 0.53941(8) 0.76345(5) 0.0252(3) Uani 1 1 d . . . . .
H34A H 0.6278 0.5285 0.7564 0.030 Uiso 1 1 calc R . . . .
C35A C 0.71760(8) 0.50911(8) 0.79955(6) 0.0268(3) Uani 1 1 d . . . . .
H35A H 0.6979 0.4785 0.8171 0.032 Uiso 1 1 calc R . . . .
C36A C 0.78955(8) 0.52442(8) 0.80961(5) 0.0237(3) Uani 1 1 d . . . . .
H36A H 0.8177 0.5039 0.8338 0.028 Uiso 1 1 calc R . . . .
C37A C 0.81903(7) 0.57009(8) 0.78354(5) 0.0194(3) Uani 1 1 d . . . . .
H37A H 0.8671 0.5796 0.7899 0.023 Uiso 1 1 calc R . . . .
C38A C 0.89280(7) 0.61762(7) 0.70360(4) 0.0141(2) Uani 1 1 d . . . . .
C39A C 0.95739(7) 0.65199(7) 0.70612(5) 0.0181(3) Uani 1 1 d . . . . .
H39A H 0.9608 0.6987 0.7130 0.022 Uiso 1 1 calc R . . . .
C40A C 1.01619(7) 0.61628(8) 0.69827(5) 0.0217(3) Uani 1 1 d . . . . .
H40A H 1.0591 0.6391 0.7002 0.026 Uiso 1 1 calc R . . . .
C41A C 1.01143(7) 0.54658(8) 0.68750(5) 0.0219(3) Uani 1 1 d . . . . .
H41A H 1.0505 0.5234 0.6811 0.026 Uiso 1 1 calc R . . . .
C42A C 0.94826(8) 0.51171(8) 0.68638(5) 0.0208(3) Uani 1 1 d . . . . .
H42A H 0.9454 0.4649 0.6799 0.025 Uiso 1 1 calc R . . . .
C43A C 0.88940(7) 0.54664(7) 0.69497(5) 0.0169(3) Uani 1 1 d . . . . .
H43A H 0.8475 0.5229 0.6950 0.020 Uiso 1 1 calc R . . . .
C44A C 0.84702(7) 0.73595(7) 0.74732(4) 0.0153(3) Uani 1 1 d . . . . .
C45A C 0.85470(8) 0.73370(8) 0.79311(5) 0.0230(3) Uani 1 1 d . . . . .
H45A H 0.8364 0.6968 0.8066 0.028 Uiso 1 1 calc R . . . .
C46A C 0.88958(9) 0.78657(9) 0.81850(5) 0.0292(3) Uani 1 1 d . . . . .
H46A H 0.8946 0.7849 0.8490 0.035 Uiso 1 1 calc R . . . .
C47A C 0.91703(8) 0.84203(8) 0.79862(5) 0.0244(3) Uani 1 1 d . . . . .
H47A H 0.9413 0.8768 0.8158 0.029 Uiso 1 1 calc R . . . .
C48A C 0.90807(7) 0.84533(7) 0.75306(5) 0.0209(3) Uani 1 1 d . . . . .
H48A H 0.9253 0.8830 0.7396 0.025 Uiso 1 1 calc R . . . .
C49A C 0.87352(7) 0.79262(7) 0.72749(5) 0.0176(3) Uani 1 1 d . . . . .
H49A H 0.8679 0.7949 0.6970 0.021 Uiso 1 1 calc R . . . .
C58A C 0.66162(14) 0.44145(12) 0.50698(7) 0.0503(5) Uani 1 1 d . . . . .
H58A H 0.6747 0.4817 0.4943 0.060 Uiso 0.367(4) 1 calc R . P A 2
C59A C 0.60264(14) 0.44164(15) 0.52620(8) 0.0610(7) Uani 1 1 d . . . . .
H59A H 0.5763 0.4818 0.5263 0.073 Uiso 0.633(4) 1 calc R . P A 1
C60A C 0.58202(11) 0.38193(13) 0.54560(7) 0.0486(5) Uani 1 1 d . . . . .
H60A H 0.5427 0.3821 0.5592 0.058 Uiso 1 1 calc R . . . .
C61A C 0.62063(11) 0.32321(11) 0.54426(6) 0.0417(5) Uani 1 1 d . . . . .
H61A H 0.6070 0.2827 0.5564 0.050 Uiso 1 1 calc R . . . .
C62A C 0.68028(11) 0.32377(10) 0.52474(6) 0.0380(4) Uani 1 1 d . . . . .
H62A H 0.7063 0.2835 0.5242 0.046 Uiso 1 1 calc R . . . .
C63A C 0.70144(12) 0.38323(11) 0.50614(6) 0.0416(4) Uani 1 1 d . . . . .
H63A H 0.7416 0.3836 0.4934 0.050 Uiso 1 1 calc R . . . .
F8A F 0.69206(17) 0.50099(12) 0.49007(8) 0.0763(10) Uani 0.633(4) 1 d . . P A 1
F7A F 0.72703(8) 0.55065(7) 0.96698(5) 0.0615(4) Uani 1 1 d . . . . .
C52A C 0.72257(10) 0.60458(9) 0.93780(6) 0.0337(4) Uani 1 1 d D . . . .
C53A C 0.78234(10) 0.62065(10) 0.92174(6) 0.0385(4) Uani 1 1 d D . . . .
H53A H 0.8237 0.5956 0.9301 0.046 Uiso 1 1 calc R . . . .
C54A C 0.77929(12) 0.67380(12) 0.89347(7) 0.0495(5) Uani 1 1 d D . . . .
H54A H 0.8193 0.6858 0.8822 0.059 Uiso 1 1 calc R . . . .
C55A C 0.71854(14) 0.71033(13) 0.88103(8) 0.0665(8) Uani 1 1 d D . . . .
H55A H 0.7173 0.7464 0.8610 0.080 Uiso 1 1 calc R . . . .
C56A C 0.65774(13) 0.69419(13) 0.89805(9) 0.0651(8) Uani 1 1 d D . . . .
H56A H 0.6166 0.7198 0.8901 0.078 Uiso 1 1 calc R . . . .
C57A C 0.66019(10) 0.63907(11) 0.92713(7) 0.0443(5) Uani 1 1 d D . . . .
H57A H 0.6209 0.6263 0.9388 0.053 Uiso 1 1 calc R . . . .
S2A S 1.01232(2) 0.37072(2) 0.60517(2) 0.02564(8) Uani 1 1 d . . . . .
F4A F 0.93049(7) 0.41138(7) 0.53221(5) 0.0566(4) Uani 1 1 d . . . . .
F5A F 0.96093(6) 0.49263(5) 0.57911(4) 0.0369(2) Uani 1 1 d . . . . .
F6A F 1.03523(7) 0.45330(6) 0.54163(4) 0.0441(3) Uani 1 1 d . . . . .
O5A O 1.06742(7) 0.40627(7) 0.63437(5) 0.0410(3) Uani 1 1 d . . . . .
O6A O 0.94931(7) 0.35721(7) 0.62275(5) 0.0407(3) Uani 1 1 d . . . . .
O7A O 1.03545(7) 0.31469(7) 0.58051(5) 0.0364(3) Uani 1 1 d . . . . .
C51A C 0.98316(9) 0.43469(9) 0.56236(6) 0.0281(3) Uani 1 1 d . . . . .
S1A S 0.48216(2) 0.57822(2) 0.66981(2) 0.02009(8) Uani 1 1 d . . . . .
F1A F 0.41011(5) 0.51058(6) 0.60299(4) 0.0375(2) Uani 1 1 d . . . . .
F2A F 0.48464(6) 0.58316(7) 0.58581(3) 0.0428(3) Uani 1 1 d . . . . .
F3A F 0.52085(6) 0.48722(6) 0.61670(4) 0.0483(3) Uani 1 1 d . . . . .
O2A O 0.55470(5) 0.60376(6) 0.67684(4) 0.0243(2) Uani 1 1 d . . . . .
O3A O 0.42972(6) 0.63146(7) 0.66332(4) 0.0350(3) Uani 1 1 d . . . . .
O4A O 0.47206(7) 0.52340(8) 0.69887(5) 0.0428(3) Uani 1 1 d . . . . .
C50A C 0.47363(8) 0.53771(9) 0.61592(6) 0.0259(3) Uani 1 1 d . . . . .
S2B S -0.01032(2) 0.63285(2) 0.90060(2) 0.02274(8) Uani 1 1 d . . . . .
P1B P 0.31631(2) 0.26195(2) 0.83398(2) 0.01166(7) Uani 1 1 d . . . . .
S1B S 0.52437(2) 0.41075(2) 0.85831(2) 0.01928(8) Uani 1 1 d . . . . .
P3B P 0.19224(2) 0.35084(2) 0.78790(2) 0.01140(7) Uani 1 1 d . . . . .
F8D F 0.5544(2) 0.4876(2) 0.52464(14) 0.0601(13) Uani 0.367(4) 1 d . . P A 2
C62B C 0.55499(13) 0.3615(2) 1.06330(9) 0.0350(6) Uani 0.825(3) 1 d D . P B 1
H62B H 0.5314 0.3400 1.0833 0.042 Uiso 0.825(3) 1 calc R . P B 1
C58B C 0.6345(3) 0.3581(2) 1.01403(16) 0.0320(10) Uani 0.825(3) 1 d D . P B 1
C60B C 0.57969(18) 0.46297(12) 1.02539(11) 0.0459(9) Uani 0.825(3) 1 d D . P B
1
H60B H 0.5723 0.5097 1.0196 0.055 Uiso 0.825(3) 1 calc R . P B 1
F8B F 0.67958(8) 0.32043(9) 0.99387(5) 0.0528(5) Uani 0.825(3) 1 d D . P B 1
C59B C 0.62569(18) 0.42700(16) 1.00449(10) 0.0386(7) Uani 0.825(3) 1 d D . P B
1
H59B H 0.6498 0.4485 0.9847 0.046 Uiso 0.825(3) 1 calc R . P B 1
C61B C 0.54454(14) 0.43081(17) 1.05460(10) 0.0463(8) Uani 0.825(3) 1 d D . P B
1
H61B H 0.5137 0.4558 1.0685 0.056 Uiso 0.825(3) 1 calc R . P B 1
C63B C 0.5998(2) 0.3242(2) 1.04271(13) 0.0229(16) Uani 0.825(3) 1 d D . P B 1
H63B H 0.6065 0.2773 1.0480 0.028 Uiso 0.825(3) 1 calc R . P B 1
F1B F 0.57215(9) 0.53610(7) 0.86022(5) 0.0651(4) Uani 1 1 d . . . . .
F2B F 0.52866(6) 0.49987(6) 0.79544(4) 0.0367(2) Uani 1 1 d . . . . .
P2B P 0.24021(2) 0.35232(2) 0.88911(2) 0.01159(7) Uani 1 1 d . . . . .
F3B F 0.45978(8) 0.52751(7) 0.83950(5) 0.0599(4) Uani 1 1 d . . . . .
F5B F -0.04165(6) 0.54963(5) 0.96173(4) 0.0364(2) Uani 1 1 d . . . . .
F6B F 0.03740(5) 0.50998(5) 0.92754(4) 0.0347(2) Uani 1 1 d . . . . .
F7B F 0.43268(6) 0.34983(7) 0.63793(5) 0.0540(3) Uani 1 1 d . . . . .
O1B O 0.38955(5) 0.29166(5) 0.85515(3) 0.01721(19) Uani 1 1 d . . . . .
H1B H 0.4093(15) 0.3218(15) 0.8447(9) 0.055(8) Uiso 1 1 d . . . . .
O2B O 0.46603(7) 0.37996(7) 0.82735(4) 0.0421(3) Uani 1 1 d . . . . .
O3B O 0.59193(7) 0.38591(7) 0.85279(4) 0.0396(3) Uani 1 1 d . . . . .
O4B O 0.51212(7) 0.41688(7) 0.90238(4) 0.0324(3) Uani 1 1 d . . . . .
C62C C 0.6070(6) 0.4650(4) 1.0161(4) 0.027(3) Uiso 0.175(3) 1 d D . P B 2
H62C H 0.6107 0.5104 1.0071 0.032 Uiso 0.175(3) 1 calc R . P B 2
C58C C 0.5608(6) 0.3821(3) 1.0583(4) 0.020(3) Uiso 0.175(3) 1 d D . P B 2
C60C C 0.6386(10) 0.3468(5) 1.0124(6) 0.013(4) Uiso 0.175(3) 1 d D . P B 2
H60C H 0.6619 0.3122 0.9998 0.015 Uiso 0.175(3) 1 calc R . P B 2
F8C F 0.5177(3) 0.3669(3) 1.0878(2) 0.042(2) Uiso 0.175(3) 1 d D . P B 2
C59C C 0.5986(13) 0.3299(5) 1.0436(8) 0.043(12) Uiso 0.175(3) 1 d D . P B 2
H59C H 0.5973 0.2852 1.0541 0.051 Uiso 0.175(3) 1 calc R . P B 2
C61C C 0.6447(7) 0.4140(5) 0.9996(4) 0.030(4) Uiso 0.175(3) 1 d D . P B 2
H61C H 0.6741 0.4250 0.9799 0.036 Uiso 0.175(3) 1 calc R . P B 2
C63C C 0.5643(5) 0.4495(3) 1.0456(3) 0.019(3) Uiso 0.175(3) 1 d D . P B 2
H63C H 0.5385 0.4836 1.0567 0.023 Uiso 0.175(3) 1 calc R . P B 2
O5B O -0.06369(7) 0.59882(7) 0.86918(4) 0.0349(3) Uani 1 1 d . . . . .
O6B O -0.03519(7) 0.68905(6) 0.92429(4) 0.0346(3) Uani 1 1 d . . . . .
O7B O 0.05552(7) 0.64485(7) 0.88600(5) 0.0352(3) Uani 1 1 d . . . . .
F4B F 0.06405(7) 0.59042(7) 0.97555(4) 0.0483(3) Uani 1 1 d . . . . .
C1B C 0.24591(7) 0.31832(7) 0.83632(4) 0.0124(2) Uani 1 1 d . . . . .
C2B C 0.31225(7) 0.18534(7) 0.86602(4) 0.0148(2) Uani 1 1 d . . . . .
C3B C 0.24798(7) 0.15568(7) 0.87081(5) 0.0171(3) Uani 1 1 d . . . . .
H3B H 0.2057 0.1759 0.8574 0.021 Uiso 1 1 calc R . . . .
C4B C 0.24735(8) 0.09588(8) 0.89562(5) 0.0223(3) Uani 1 1 d . . . . .
H4B H 0.2046 0.0761 0.8989 0.027 Uiso 1 1 calc R . . . .
C5B C 0.31044(9) 0.06571(8) 0.91556(5) 0.0262(3) Uani 1 1 d . . . . .
H5B H 0.3099 0.0260 0.9323 0.031 Uiso 1 1 calc R . . . .
C6B C 0.37433(9) 0.09468(8) 0.91053(5) 0.0272(3) Uani 1 1 d . . . . .
H6B H 0.4165 0.0743 0.9239 0.033 Uiso 1 1 calc R . . . .
C7B C 0.37547(8) 0.15398(8) 0.88558(5) 0.0214(3) Uani 1 1 d . . . . .
H7B H 0.4183 0.1729 0.8819 0.026 Uiso 1 1 calc R . . . .
C8B C 0.32351(7) 0.23445(7) 0.77931(4) 0.0144(2) Uani 1 1 d . . . . .
C9B C 0.28917(7) 0.17448(7) 0.76169(5) 0.0167(3) Uani 1 1 d . . . . .
H9B H 0.2578 0.1522 0.7766 0.020 Uiso 1 1 calc R . . . .
C10B C 0.30183(8) 0.14820(8) 0.72209(5) 0.0216(3) Uani 1 1 d . . . . .
H10B H 0.2784 0.1087 0.7103 0.026 Uiso 1 1 calc R . . . .
C11B C 0.34938(8) 0.18069(8) 0.70001(5) 0.0238(3) Uani 1 1 d . . . . .
H11B H 0.3578 0.1628 0.6735 0.029 Uiso 1 1 calc R . . . .
C12B C 0.38434(8) 0.23974(8) 0.71749(5) 0.0230(3) Uani 1 1 d . . . . .
H12B H 0.4163 0.2613 0.7027 0.028 Uiso 1 1 calc R . . . .
C13B C 0.37182(7) 0.26676(7) 0.75701(5) 0.0184(3) Uani 1 1 d . . . . .
H13B H 0.3955 0.3063 0.7687 0.022 Uiso 1 1 calc R . . . .
C14B C 0.16225(7) 0.32823(7) 0.90997(5) 0.0154(3) Uani 1 1 d . . . . .
C15B C 0.11264(7) 0.28276(7) 0.88776(5) 0.0179(3) Uani 1 1 d . . . . .
H15B H 0.1169 0.2667 0.8600 0.021 Uiso 1 1 calc R . . . .
C16B C 0.05643(8) 0.26127(8) 0.90708(6) 0.0254(3) Uani 1 1 d . . . . .
H16B H 0.0232 0.2306 0.8923 0.030 Uiso 1 1 calc R . . . .
C17B C 0.05005(8) 0.28554(9) 0.94829(6) 0.0290(3) Uani 1 1 d . . . . .
H17B H 0.0118 0.2720 0.9608 0.035 Uiso 1 1 calc R . . . .
C18B C 0.10017(8) 0.32996(9) 0.97109(5) 0.0261(3) Uani 1 1 d . . . . .
H18B H 0.0958 0.3456 0.9989 0.031 Uiso 1 1 calc R . . . .
C19B C 0.15669(8) 0.35095(8) 0.95240(5) 0.0207(3) Uani 1 1 d . . . . .
H19B H 0.1909 0.3800 0.9679 0.025 Uiso 1 1 calc R . . . .
C20B C 0.31066(7) 0.32034(7) 0.93120(4) 0.0141(2) Uani 1 1 d . . . . .
C21B C 0.29838(7) 0.26259(7) 0.95609(5) 0.0170(3) Uani 1 1 d . . . . .
H21B H 0.2550 0.2402 0.9502 0.020 Uiso 1 1 calc R . . . .
C22B C 0.35114(8) 0.23899(8) 0.98951(5) 0.0209(3) Uani 1 1 d . . . . .
H22B H 0.3431 0.2007 1.0060 0.025 Uiso 1 1 calc R . . . .
C23B C 0.41593(8) 0.27230(8) 0.99838(5) 0.0217(3) Uani 1 1 d . . . . .
H23B H 0.4510 0.2566 1.0210 0.026 Uiso 1 1 calc R . . . .
C24B C 0.42847(7) 0.32912(8) 0.97348(5) 0.0201(3) Uani 1 1 d . . . . .
H24B H 0.4722 0.3508 0.9791 0.024 Uiso 1 1 calc R . . . .
C25B C 0.37595(7) 0.35361(7) 0.94021(4) 0.0164(3) Uani 1 1 d . . . . .
H25B H 0.3842 0.3921 0.9239 0.020 Uiso 1 1 calc R . . . .
C26B C 0.24706(7) 0.44530(7) 0.88926(4) 0.0149(2) Uani 1 1 d . . . . .
C27B C 0.30061(7) 0.47513(7) 0.87049(4) 0.0165(3) Uani 1 1 d . . . . .
H27B H 0.3321 0.4473 0.8589 0.020 Uiso 1 1 calc R . . . .
C28B C 0.30683(8) 0.54635(8) 0.86910(5) 0.0207(3) Uani 1 1 d . . . . .
H28B H 0.3423 0.5662 0.8565 0.025 Uiso 1 1 calc R . . . .
C29B C 0.26020(8) 0.58808(7) 0.88651(5) 0.0227(3) Uani 1 1 d . . . . .
H29B H 0.2645 0.6358 0.8854 0.027 Uiso 1 1 calc R . . . .
C30B C 0.20736(8) 0.55895(8) 0.90545(5) 0.0224(3) Uani 1 1 d . . . . .
H30B H 0.1765 0.5871 0.9173 0.027 Uiso 1 1 calc R . . . .
C31B C 0.20029(7) 0.48763(7) 0.90681(5) 0.0187(3) Uani 1 1 d . . . . .
H31B H 0.1646 0.4681 0.9194 0.022 Uiso 1 1 calc R . . . .
C32B C 0.16147(7) 0.28256(7) 0.74932(4) 0.0144(2) Uani 1 1 d . . . . .
C33B C 0.12875(7) 0.22444(7) 0.76375(5) 0.0162(3) Uani 1 1 d . . . . .
H33B H 0.1279 0.2187 0.7936 0.019 Uiso 1 1 calc R . . . .
C34B C 0.09761(7) 0.17564(7) 0.73355(5) 0.0199(3) Uani 1 1 d . . . . .
H34B H 0.0758 0.1372 0.7431 0.024 Uiso 1 1 calc R . . . .
C35B C 0.09910(8) 0.18429(8) 0.68897(5) 0.0235(3) Uani 1 1 d . . . . .
H35B H 0.0772 0.1521 0.6686 0.028 Uiso 1 1 calc R . . . .
C36B C 0.13302(9) 0.24069(8) 0.67476(5) 0.0241(3) Uani 1 1 d . . . . .
H36B H 0.1349 0.2455 0.6450 0.029 Uiso 1 1 calc R . . . .
C37B C 0.16422(8) 0.29010(7) 0.70472(5) 0.0193(3) Uani 1 1 d . . . . .
H37B H 0.1868 0.3280 0.6951 0.023 Uiso 1 1 calc R . . . .
C38B C 0.11406(7) 0.39403(7) 0.79911(4) 0.0140(2) Uani 1 1 d . . . . .
C39B C 0.11771(7) 0.46424(7) 0.81036(4) 0.0166(3) Uani 1 1 d . . . . .
H39B H 0.1600 0.4880 0.8120 0.020 Uiso 1 1 calc R . . . .
C40B C 0.05839(8) 0.49826(8) 0.81911(5) 0.0210(3) Uani 1 1 d . . . . .
H40B H 0.0612 0.5446 0.8270 0.025 Uiso 1 1 calc R . . . .
C41B C -0.00516(8) 0.46319(8) 0.81611(5) 0.0221(3) Uani 1 1 d . . . . .
H41B H -0.0446 0.4858 0.8225 0.027 Uiso 1 1 calc R . . . .
C42B C -0.00982(7) 0.39433(8) 0.80355(5) 0.0218(3) Uani 1 1 d . . . . .
H42B H -0.0527 0.3713 0.8009 0.026 Uiso 1 1 calc R . . . .
C43B C 0.04926(7) 0.35970(7) 0.79497(5) 0.0178(3) Uani 1 1 d . . . . .
H43B H 0.0458 0.3137 0.7865 0.021 Uiso 1 1 calc R . . . .
C44B C 0.23451(7) 0.41498(7) 0.75908(4) 0.0143(2) Uani 1 1 d . . . . .
C45B C 0.19281(7) 0.45374(7) 0.72579(5) 0.0173(3) Uani 1 1 d . . . . .
H45B H 0.1444 0.4461 0.7188 0.021 Uiso 1 1 calc R . . . .
C46B C 0.22396(8) 0.50357(7) 0.70338(5) 0.0201(3) Uani 1 1 d . . . . .
H46B H 0.1963 0.5297 0.6815 0.024 Uiso 1 1 calc R . . . .
C47B C 0.29655(8) 0.51460(7) 0.71351(5) 0.0209(3) Uani 1 1 d . . . . .
H47B H 0.3172 0.5481 0.6984 0.025 Uiso 1 1 calc R . . . .
C48B C 0.33810(7) 0.47595(7) 0.74596(5) 0.0193(3) Uani 1 1 d . . . . .
H48B H 0.3866 0.4831 0.7525 0.023 Uiso 1 1 calc R . . . .
C49B C 0.30703(7) 0.42628(7) 0.76884(4) 0.0160(3) Uani 1 1 d . . . . .
H49B H 0.3349 0.4005 0.7908 0.019 Uiso 1 1 calc R . . . .
C50B C 0.52190(9) 0.49836(8) 0.83742(6) 0.0294(3) Uani 1 1 d . . . . .
C51B C 0.01366(8) 0.56766(9) 0.94347(5) 0.0257(3) Uani 1 1 d . . . . .
C52B C 0.36244(9) 0.34265(10) 0.62264(6) 0.0333(4) Uani 1 1 d . . . . .
C53B C 0.31762(11) 0.39206(10) 0.63380(6) 0.0383(4) Uani 1 1 d . . . . .
H53B H 0.3349 0.4296 0.6512 0.046 Uiso 1 1 calc R . . . .
C54B C 0.24586(11) 0.38430(10) 0.61828(6) 0.0369(4) Uani 1 1 d . . . . .
H54B H 0.2144 0.4167 0.6256 0.044 Uiso 1 1 calc R . . . .
C55B C 0.22093(9) 0.32867(10) 0.59209(6) 0.0338(4) Uani 1 1 d . . . . .
H55B H 0.1728 0.3239 0.5814 0.041 Uiso 1 1 calc R . . . .
C56B C 0.26800(10) 0.27990(10) 0.58177(6) 0.0332(4) Uani 1 1 d . . . . .
H56B H 0.2512 0.2425 0.5641 0.040 Uiso 1 1 calc R . . . .
C57B C 0.34001(9) 0.28626(9) 0.59754(6) 0.0303(3) Uani 1 1 d . . . . .
H57B H 0.3717 0.2533 0.5912 0.036 Uiso 1 1 calc R . . . .


_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
P1A O1A 1.5622(10) . ?
P1A C1A 1.7543(13) . ?
P1A C2A 1.7903(14) . ?
P1A C8A 1.8009(14) . ?
P2A C1A 1.7804(13) . ?
P2A C14A 1.8072(14) . ?
P2A C20A 1.8117(14) . ?
P2A C26A 1.8010(14) . ?
P3A C1A 1.7751(13) . ?
P3A C32A 1.8061(14) . ?
P3A C38A 1.8111(13) . ?
P3A C44A 1.8097(14) . ?
O1A H1A 0.83(3) . ?
C2A C3A 1.394(2) . ?
C2A C7A 1.3988(19) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.393(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.390(2) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.386(3) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.386(2) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.400(2) . ?
C8A C13A 1.400(2) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.389(2) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.385(2) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.388(2) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.387(2) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.3978(19) . ?
C14A C19A 1.3986(19) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.387(2) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.388(2) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.385(2) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.394(2) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.3937(19) . ?
C20A C25A 1.402(2) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.390(2) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.384(2) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.388(2) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.387(2) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.388(2) . ?
C26A C31A 1.405(2) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.393(2) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.385(2) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.390(2) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.382(2) . ?
C31A H31A 0.9300 . ?
C32A C33A 1.3910(19) . ?
C32A C37A 1.4024(19) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.390(2) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.385(2) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.397(2) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.386(2) . ?
C37A H37A 0.9300 . ?
C38A C39A 1.4018(18) . ?
C38A C43A 1.4020(19) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.387(2) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.392(2) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.388(2) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.3879(19) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.395(2) . ?
C44A C49A 1.3994(19) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.388(2) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.390(2) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.387(2) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.386(2) . ?
C49A H49A 0.9300 . ?
C58A H58A 0.9300 . ?
C58A C59A 1.375(4) . ?
C58A C63A 1.368(3) . ?
C58A F8A 1.436(3) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.395(4) . ?
C59A F8D 1.283(4) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.366(3) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.392(3) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.383(3) . ?
C63A H63A 0.9300 . ?
F7A C52A 1.373(2) . ?
C52A C53A 1.371(2) . ?
C52A C57A 1.363(3) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.345(3) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.363(3) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.404(4) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.392(3) . ?
C57A H57A 0.9300 . ?
S2A O5A 1.4384(13) . ?
S2A O6A 1.4417(14) . ?
S2A O7A 1.4432(12) . ?
S2A C51A 1.8257(19) . ?
F4A C51A 1.326(2) . ?
F5A C51A 1.3397(19) . ?
F6A C51A 1.335(2) . ?
S1A O2A 1.4619(10) . ?
S1A O3A 1.4337(12) . ?
S1A O4A 1.4277(13) . ?
S1A C50A 1.8202(17) . ?
F1A C50A 1.3258(18) . ?
F2A C50A 1.326(2) . ?
F3A C50A 1.3344(19) . ?
S2B O5B 1.4395(12) . ?
S2B O6B 1.4426(12) . ?
S2B O7B 1.4407(13) . ?
S2B C51B 1.8283(18) . ?
P1B O1B 1.5546(10) . ?
P1B C1B 1.7546(13) . ?
P1B C2B 1.7950(14) . ?
P1B C8B 1.7998(14) . ?
S1B O2B 1.4644(12) . ?
S1B O3B 1.4275(12) . ?
S1B O4B 1.4277(12) . ?
S1B C50B 1.8156(17) . ?
P3B C1B 1.7723(13) . ?
P3B C32B 1.8079(14) . ?
P3B C38B 1.8118(13) . ?
P3B C44B 1.8078(14) . ?
C62B H62B 0.9300 . ?
C62B C61B 1.379(4) . ?
C62B C63B 1.369(4) . ?
C58B F8B 1.369(4) . ?
C58B C59B 1.372(5) . ?
C58B C63B 1.371(3) . ?
C60B H60B 0.9300 . ?
C60B C59B 1.377(5) . ?
C60B C61B 1.373(5) . ?
C59B H59B 0.9300 . ?
C61B H61B 0.9300 . ?
C63B H63B 0.9300 . ?
F1B C50B 1.312(2) . ?
F2B C50B 1.326(2) . ?
P2B C1B 1.7802(13) . ?
P2B C14B 1.8010(14) . ?
P2B C20B 1.8100(13) . ?
P2B C26B 1.8087(14) . ?
F3B C50B 1.336(2) . ?
F5B C51B 1.3400(19) . ?
F6B C51B 1.3364(19) . ?
F7B C52B 1.358(2) . ?
O1B H1B 0.80(3) . ?
C62C H62C 0.9300 . ?
C62C C61C 1.379(5) . ?
C62C C63C 1.368(4) . ?
C58C F8C 1.369(4) . ?
C58C C59C 1.373(5) . ?
C58C C63C 1.371(4) . ?
C60C H60C 0.9300 . ?
C60C C59C 1.378(6) . ?
C60C C61C 1.372(5) . ?
C59C H59C 0.9300 . ?
C61C H61C 0.9300 . ?
C63C H63C 0.9300 . ?
F4B C51B 1.3304(19) . ?
C2B C3B 1.3980(19) . ?
C2B C7B 1.3972(19) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.392(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.389(2) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.388(2) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.387(2) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.3989(19) . ?
C8B C13B 1.4024(19) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.387(2) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.389(2) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.388(2) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.389(2) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.3873(19) . ?
C14B C19B 1.405(2) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.392(2) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.383(2) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.387(2) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.384(2) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.4030(19) . ?
C20B C25B 1.3968(19) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.388(2) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.389(2) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.390(2) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.3885(19) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.3977(19) . ?
C26B C31B 1.3995(19) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.388(2) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.389(2) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.384(2) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.392(2) . ?
C31B H31B 0.9300 . ?
C32B C33B 1.4035(19) . ?
C32B C37B 1.3955(19) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.3866(19) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.392(2) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.386(2) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.391(2) . ?
C37B H37B 0.9300 . ?
C38B C39B 1.4043(19) . ?
C38B C43B 1.4006(18) . ?
C39B H39B 0.9300 . ?
C39B C40B 1.3887(19) . ?
C40B H40B 0.9300 . ?
C40B C41B 1.390(2) . ?
C41B H41B 0.9300 . ?
C41B C42B 1.389(2) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.389(2) . ?
C43B H43B 0.9300 . ?
C44B C45B 1.4028(18) . ?
C44B C49B 1.3926(18) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.388(2) . ?
C46B H46B 0.9300 . ?
C46B C47B 1.394(2) . ?
C47B H47B 0.9300 . ?
C47B C48B 1.384(2) . ?
C48B H48B 0.9300 . ?
C48B C49B 1.3931(19) . ?
C49B H49B 0.9300 . ?
C52B C53B 1.376(3) . ?
C52B C57B 1.365(3) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.387(3) . ?
C54B H54B 0.9300 . ?
C54B C55B 1.382(3) . ?
C55B H55B 0.9300 . ?
C55B C56B 1.387(3) . ?
C56B H56B 0.9300 . ?
C56B C57B 1.391(3) . ?
C57B H57B 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
O1A P1A C1A 113.52(6) . . ?
O1A P1A C2A 101.78(6) . . ?
O1A P1A C8A 106.48(6) . . ?
C1A P1A C2A 113.08(6) . . ?
C1A P1A C8A 115.07(6) . . ?
C2A P1A C8A 105.73(6) . . ?
C1A P2A C14A 110.98(6) . . ?
C1A P2A C20A 112.03(6) . . ?
C1A P2A C26A 116.00(6) . . ?
C14A P2A C20A 106.92(6) . . ?
C26A P2A C14A 108.69(6) . . ?
C26A P2A C20A 101.50(6) . . ?
C1A P3A C32A 114.48(6) . . ?
C1A P3A C38A 112.36(6) . . ?
C1A P3A C44A 111.56(6) . . ?
C32A P3A C38A 103.66(6) . . ?
C32A P3A C44A 108.65(6) . . ?
C44A P3A C38A 105.48(6) . . ?
P1A O1A H1A 123(2) . . ?
P1A C1A P2A 115.72(7) . . ?
P1A C1A P3A 121.80(7) . . ?
P3A C1A P2A 121.42(7) . . ?
C3A C2A P1A 121.90(11) . . ?
C3A C2A C7A 119.91(13) . . ?
C7A C2A P1A 118.16(11) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.81(14) . . ?
C4A C3A H3A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.85(15) . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.41(14) . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A H6A 119.9 . . ?
C5A C6A C7A 120.12(15) . . ?
C7A C6A H6A 119.9 . . ?
C2A C7A H7A 120.1 . . ?
C6A C7A C2A 119.85(14) . . ?
C6A C7A H7A 120.1 . . ?
C9A C8A P1A 119.68(11) . . ?
C9A C8A C13A 119.64(13) . . ?
C13A C8A P1A 119.67(11) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.73(14) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A C9A 120.39(15) . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A H11A 119.9 . . ?
C10A C11A C12A 120.11(14) . . ?
C12A C11A H11A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A C11A 120.25(14) . . ?
C13A C12A H12A 119.9 . . ?
C8A C13A H13A 120.1 . . ?
C12A C13A C8A 119.87(14) . . ?
C12A C13A H13A 120.1 . . ?
C15A C14A P2A 117.94(10) . . ?
C15A C14A C19A 119.59(13) . . ?
C19A C14A P2A 122.47(11) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.07(13) . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 119.9 . . ?
C15A C16A C17A 120.12(14) . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A C16A 120.28(14) . . ?
C18A C17A H17A 119.9 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.07(14) . . ?
C19A C18A H18A 120.0 . . ?
C14A C19A H19A 120.1 . . ?
C18A C19A C14A 119.87(14) . . ?
C18A C19A H19A 120.1 . . ?
C21A C20A P2A 121.69(11) . . ?
C21A C20A C25A 119.66(13) . . ?
C25A C20A P2A 118.51(10) . . ?
C20A C21A H21A 120.2 . . ?
C22A C21A C20A 119.69(14) . . ?
C22A C21A H21A 120.2 . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A C21A 120.61(15) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 120.1 . . ?
C22A C23A C24A 119.86(14) . . ?
C24A C23A H23A 120.1 . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A C23A 120.27(14) . . ?
C25A C24A H24A 119.9 . . ?
C20A C25A H25A 120.1 . . ?
C24A C25A C20A 119.88(14) . . ?
C24A C25A H25A 120.1 . . ?
C27A C26A P2A 123.33(11) . . ?
C27A C26A C31A 120.16(13) . . ?
C31A C26A P2A 116.07(11) . . ?
C26A C27A H27A 120.2 . . ?
C26A C27A C28A 119.58(14) . . ?
C28A C27A H27A 120.2 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.04(14) . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 119.7 . . ?
C28A C29A C30A 120.51(14) . . ?
C30A C29A H29A 119.7 . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A C29A 119.88(15) . . ?
C31A C30A H30A 120.1 . . ?
C26A C31A H31A 120.1 . . ?
C30A C31A C26A 119.71(14) . . ?
C30A C31A H31A 120.1 . . ?
C33A C32A P3A 120.83(10) . . ?
C33A C32A C37A 119.50(13) . . ?
C37A C32A P3A 119.67(10) . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A C32A 120.51(13) . . ?
C34A C33A H33A 119.7 . . ?
C33A C34A H34A 120.1 . . ?
C35A C34A C33A 119.88(14) . . ?
C35A C34A H34A 120.1 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.09(14) . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A C35A 120.13(14) . . ?
C37A C36A H36A 119.9 . . ?
C32A C37A H37A 120.1 . . ?
C36A C37A C32A 119.86(13) . . ?
C36A C37A H37A 120.1 . . ?
C39A C38A P3A 121.45(10) . . ?
C43A C38A P3A 119.24(10) . . ?
C43A C38A C39A 119.23(12) . . ?
C38A C39A H39A 120.1 . . ?
C40A C39A C38A 119.90(13) . . ?
C40A C39A H39A 120.1 . . ?
C39A C40A H40A 119.8 . . ?
C39A C40A C41A 120.45(13) . . ?
C41A C40A H40A 119.8 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A C40A 119.93(13) . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.09(13) . . ?
C43A C42A H42A 120.0 . . ?
C38A C43A H43A 119.9 . . ?
C42A C43A C38A 120.27(13) . . ?
C42A C43A H43A 119.9 . . ?
C45A C44A P3A 120.96(11) . . ?
C45A C44A C49A 119.21(13) . . ?
C49A C44A P3A 119.27(10) . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.02(14) . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 119.8 . . ?
C45A C46A C47A 120.46(15) . . ?
C47A C46A H46A 119.8 . . ?
C46A C47A H47A 120.1 . . ?
C48A C47A C46A 119.75(14) . . ?
C48A C47A H47A 120.1 . . ?
C47A C48A H48A 119.9 . . ?
C49A C48A C47A 120.12(14) . . ?
C49A C48A H48A 119.9 . . ?
C44A C49A H49A 119.8 . . ?
C48A C49A C44A 120.41(13) . . ?
C48A C49A H49A 119.8 . . ?
C59A C58A H58A 119.3 . . ?
C59A C58A F8A 125.4(3) . . ?
C63A C58A H58A 119.3 . . ?
C63A C58A C59A 121.4(2) . . ?
C63A C58A F8A 112.9(2) . . ?
C58A C59A H59A 119.8 . . ?
C58A C59A C60A 120.4(2) . . ?
C60A C59A H59A 119.8 . . ?
F8D C59A C58A 129.5(3) . . ?
F8D C59A C60A 109.4(3) . . ?
C59A C60A H60A 120.6 . . ?
C61A C60A C59A 118.7(2) . . ?
C61A C60A H60A 120.6 . . ?
C60A C61A H61A 119.9 . . ?
C60A C61A C62A 120.3(2) . . ?
C62A C61A H61A 119.9 . . ?
C61A C62A H62A 119.5 . . ?
C63A C62A C61A 121.0(2) . . ?
C63A C62A H62A 119.5 . . ?
C58A C63A C62A 118.2(2) . . ?
C58A C63A H63A 120.9 . . ?
C62A C63A H63A 120.9 . . ?
C53A C52A F7A 117.02(17) . . ?
C57A C52A F7A 118.68(17) . . ?
C57A C52A C53A 124.30(19) . . ?
C52A C53A H53A 121.0 . . ?
C54A C53A C52A 117.9(2) . . ?
C54A C53A H53A 121.0 . . ?
C53A C54A H54A 119.5 . . ?
C53A C54A C55A 121.0(2) . . ?
C55A C54A H54A 119.5 . . ?
C54A C55A H55A 119.6 . . ?
C54A C55A C56A 120.8(2) . . ?
C56A C55A H55A 119.6 . . ?
C55A C56A H56A 120.7 . . ?
C57A C56A C55A 118.7(2) . . ?
C57A C56A H56A 120.7 . . ?
C52A C57A C56A 117.3(2) . . ?
C52A C57A H57A 121.4 . . ?
C56A C57A H57A 121.4 . . ?
O5A S2A O6A 115.32(9) . . ?
O5A S2A O7A 115.35(8) . . ?
O5A S2A C51A 102.88(8) . . ?
O6A S2A O7A 115.08(8) . . ?
O6A S2A C51A 103.09(8) . . ?
O7A S2A C51A 102.37(8) . . ?
F4A C51A S2A 111.85(12) . . ?
F4A C51A F5A 107.42(14) . . ?
F4A C51A F6A 107.58(15) . . ?
F5A C51A S2A 111.66(12) . . ?
F6A C51A S2A 111.82(12) . . ?
F6A C51A F5A 106.21(13) . . ?
O2A S1A C50A 101.97(7) . . ?
O3A S1A O2A 114.06(7) . . ?
O3A S1A C50A 103.84(7) . . ?
O4A S1A O2A 113.27(7) . . ?
O4A S1A O3A 116.82(9) . . ?
O4A S1A C50A 104.65(9) . . ?
F1A C50A S1A 111.83(11) . . ?
F1A C50A F2A 108.03(14) . . ?
F1A C50A F3A 107.66(13) . . ?
F2A C50A S1A 110.75(11) . . ?
F2A C50A F3A 107.77(14) . . ?
F3A C50A S1A 110.64(12) . . ?
O5B S2B O6B 115.19(8) . . ?
O5B S2B O7B 115.19(8) . . ?
O5B S2B C51B 103.08(8) . . ?
O6B S2B C51B 102.66(8) . . ?
O7B S2B O6B 115.42(8) . . ?
O7B S2B C51B 102.54(8) . . ?
O1B P1B C1B 113.68(6) . . ?
O1B P1B C2B 101.69(6) . . ?
O1B P1B C8B 106.58(6) . . ?
C1B P1B C2B 112.45(6) . . ?
C1B P1B C8B 114.55(6) . . ?
C2B P1B C8B 106.85(6) . . ?
O2B S1B C50B 100.52(8) . . ?
O3B S1B O2B 113.16(9) . . ?
O3B S1B O4B 117.02(8) . . ?
O3B S1B C50B 103.85(8) . . ?
O4B S1B O2B 114.57(8) . . ?
O4B S1B C50B 105.21(8) . . ?
C1B P3B C32B 111.49(6) . . ?
C1B P3B C38B 112.45(6) . . ?
C1B P3B C44B 114.46(6) . . ?
C32B P3B C38B 106.26(6) . . ?
C44B P3B C32B 107.65(6) . . ?
C44B P3B C38B 103.92(6) . . ?
C61B C62B H62B 119.8 . . ?
C63B C62B H62B 119.8 . . ?
C63B C62B C61B 120.5(3) . . ?
F8B C58B C59B 119.1(3) . . ?
F8B C58B C63B 117.5(4) . . ?
C63B C58B C59B 123.4(4) . . ?
C59B C60B H60B 119.5 . . ?
C61B C60B H60B 119.5 . . ?
C61B C60B C59B 120.9(2) . . ?
C58B C59B C60B 117.3(3) . . ?
C58B C59B H59B 121.4 . . ?
C60B C59B H59B 121.4 . . ?
C62B C61B H61B 120.0 . . ?
C60B C61B C62B 120.0(2) . . ?
C60B C61B H61B 120.0 . . ?
C62B C63B C58B 118.0(4) . . ?
C62B C63B H63B 121.0 . . ?
C58B C63B H63B 121.0 . . ?
C1B P2B C14B 115.18(6) . . ?
C1B P2B C20B 111.55(6) . . ?
C1B P2B C26B 110.81(6) . . ?
C14B P2B C20B 102.72(6) . . ?
C14B P2B C26B 108.86(6) . . ?
C26B P2B C20B 107.17(6) . . ?
P1B O1B H1B 124(2) . . ?
C61C C62C H62C 119.7 . . ?
C63C C62C H62C 119.7 . . ?
C63C C62C C61C 120.5(3) . . ?
F8C C58C C59C 119.0(3) . . ?
F8C C58C C63C 117.6(4) . . ?
C63C C58C C59C 123.4(4) . . ?
C59C C60C H60C 119.6 . . ?
C61C C60C H60C 119.6 . . ?
C61C C60C C59C 120.9(3) . . ?
C58C C59C C60C 117.2(3) . . ?
C58C C59C H59C 121.4 . . ?
C60C C59C H59C 121.4 . . ?
C62C C61C H61C 120.0 . . ?
C60C C61C C62C 119.9(3) . . ?
C60C C61C H61C 120.0 . . ?
C62C C63C C58C 118.0(4) . . ?
C62C C63C H63C 121.0 . . ?
C58C C63C H63C 121.0 . . ?
P1B C1B P3B 121.63(7) . . ?
P1B C1B P2B 116.46(7) . . ?
P3B C1B P2B 121.12(7) . . ?
C3B C2B P1B 121.83(10) . . ?
C7B C2B P1B 118.48(11) . . ?
C7B C2B C3B 119.66(13) . . ?
C2B C3B H3B 120.1 . . ?
C4B C3B C2B 119.88(13) . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.05(14) . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B C4B 120.22(14) . . ?
C6B C5B H5B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B C5B 120.12(14) . . ?
C7B C6B H6B 119.9 . . ?
C2B C7B H7B 120.0 . . ?
C6B C7B C2B 120.05(14) . . ?
C6B C7B H7B 120.0 . . ?
C9B C8B P1B 119.97(10) . . ?
C9B C8B C13B 119.37(13) . . ?
C13B C8B P1B 119.94(10) . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B C8B 120.13(13) . . ?
C10B C9B H9B 119.9 . . ?
C9B C10B H10B 119.9 . . ?
C9B C10B C11B 120.23(14) . . ?
C11B C10B H10B 119.9 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B C10B 120.06(14) . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 119.9 . . ?
C11B C12B C13B 120.24(14) . . ?
C13B C12B H12B 119.9 . . ?
C8B C13B H13B 120.0 . . ?
C12B C13B C8B 119.96(13) . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B P2B 122.22(11) . . ?
C15B C14B C19B 119.88(13) . . ?
C19B C14B P2B 117.52(11) . . ?
C14B C15B H15B 120.0 . . ?
C14B C15B C16B 119.90(14) . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B C15B 119.91(15) . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B H17B 119.7 . . ?
C16B C17B C18B 120.54(14) . . ?
C18B C17B H17B 119.7 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 119.99(15) . . ?
C19B C18B H18B 120.0 . . ?
C14B C19B H19B 120.1 . . ?
C18B C19B C14B 119.73(14) . . ?
C18B C19B H19B 120.1 . . ?
C21B C20B P2B 119.20(10) . . ?
C25B C20B P2B 121.05(10) . . ?
C25B C20B C21B 119.71(12) . . ?
C20B C21B H21B 120.1 . . ?
C22B C21B C20B 119.79(13) . . ?
C22B C21B H21B 120.1 . . ?
C21B C22B H22B 119.9 . . ?
C21B C22B C23B 120.27(14) . . ?
C23B C22B H22B 119.9 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 120.05(13) . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 119.9 . . ?
C25B C24B C23B 120.26(13) . . ?
C25B C24B H24B 119.9 . . ?
C20B C25B H25B 120.0 . . ?
C24B C25B C20B 119.90(13) . . ?
C24B C25B H25B 120.0 . . ?
C27B C26B P2B 118.10(10) . . ?
C27B C26B C31B 119.59(13) . . ?
C31B C26B P2B 122.30(11) . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B C26B 119.97(13) . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B H28B 119.9 . . ?
C27B C28B C29B 120.17(14) . . ?
C29B C28B H28B 119.9 . . ?
C28B C29B H29B 119.9 . . ?
C30B C29B C28B 120.23(13) . . ?
C30B C29B H29B 119.9 . . ?
C29B C30B H30B 119.9 . . ?
C29B C30B C31B 120.16(14) . . ?
C31B C30B H30B 119.9 . . ?
C26B C31B H31B 120.1 . . ?
C30B C31B C26B 119.88(14) . . ?
C30B C31B H31B 120.1 . . ?
C33B C32B P3B 119.48(10) . . ?
C37B C32B P3B 120.45(10) . . ?
C37B C32B C33B 119.81(12) . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B C32B 119.98(13) . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B H34B 120.1 . . ?
C33B C34B C35B 119.89(13) . . ?
C35B C34B H34B 120.1 . . ?
C34B C35B H35B 119.9 . . ?
C36B C35B C34B 120.25(14) . . ?
C36B C35B H35B 119.9 . . ?
C35B C36B H36B 119.8 . . ?
C35B C36B C37B 120.36(14) . . ?
C37B C36B H36B 119.8 . . ?
C32B C37B H37B 120.2 . . ?
C36B C37B C32B 119.66(13) . . ?
C36B C37B H37B 120.2 . . ?
C39B C38B P3B 119.33(10) . . ?
C43B C38B P3B 121.44(10) . . ?
C43B C38B C39B 119.18(12) . . ?
C38B C39B H39B 119.9 . . ?
C40B C39B C38B 120.21(13) . . ?
C40B C39B H39B 119.9 . . ?
C39B C40B H40B 120.0 . . ?
C39B C40B C41B 120.09(13) . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B C40B 120.06(13) . . ?
C42B C41B H41B 120.0 . . ?
C41B C42B H42B 119.8 . . ?
C43B C42B C41B 120.32(13) . . ?
C43B C42B H42B 119.8 . . ?
C38B C43B H43B 120.0 . . ?
C42B C43B C38B 120.08(13) . . ?
C42B C43B H43B 120.0 . . ?
C45B C44B P3B 118.70(10) . . ?
C49B C44B P3B 121.75(10) . . ?
C49B C44B C45B 119.55(12) . . ?
C44B C45B H45B 120.1 . . ?
C46B C45B C44B 119.79(13) . . ?
C46B C45B H45B 120.1 . . ?
C45B C46B H46B 119.9 . . ?
C45B C46B C47B 120.19(13) . . ?
C47B C46B H46B 119.9 . . ?
C46B C47B H47B 119.9 . . ?
C48B C47B C46B 120.30(13) . . ?
C48B C47B H47B 119.9 . . ?
C47B C48B H48B 120.1 . . ?
C47B C48B C49B 119.76(13) . . ?
C49B C48B H48B 120.1 . . ?
C44B C49B C48B 120.41(13) . . ?
C44B C49B H49B 119.8 . . ?
C48B C49B H49B 119.8 . . ?
F1B C50B S1B 111.26(13) . . ?
F1B C50B F2B 108.54(14) . . ?
F1B C50B F3B 108.57(16) . . ?
F2B C50B S1B 111.53(11) . . ?
F2B C50B F3B 106.61(15) . . ?
F3B C50B S1B 110.18(12) . . ?
F5B C51B S2B 111.68(11) . . ?
F6B C51B S2B 111.79(11) . . ?
F6B C51B F5B 106.74(13) . . ?
F4B C51B S2B 111.34(12) . . ?
F4B C51B F5B 107.61(14) . . ?
F4B C51B F6B 107.42(14) . . ?
F7B C52B C53B 118.26(17) . . ?
F7B C52B C57B 118.22(17) . . ?
C57B C52B C53B 123.52(17) . . ?
C52B C53B H53B 121.0 . . ?
C52B C53B C54B 118.04(17) . . ?
C54B C53B H53B 121.0 . . ?
C53B C54B H54B 119.8 . . ?
C55B C54B C53B 120.39(17) . . ?
C55B C54B H54B 119.8 . . ?
C54B C55B H55B 120.2 . . ?
C54B C55B C56B 119.65(17) . . ?
C56B C55B H55B 120.2 . . ?
C55B C56B H56B 119.6 . . ?
C55B C56B C57B 120.80(17) . . ?
C57B C56B H56B 119.6 . . ?
C52B C57B C56B 117.58(16) . . ?
C52B C57B H57B 121.2 . . ?
C56B C57B H57B 121.2 . . ?

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
P1A C2A C3A C4A -179.65(11) . . . . ?
P1A C2A C7A C6A -179.32(12) . . . . ?
P1A C8A C9A C10A -168.99(12) . . . . ?
P1A C8A C13A C12A 169.51(11) . . . . ?
P2A C14A C15A C16A 179.18(11) . . . . ?
P2A C14A C19A C18A -179.12(11) . . . . ?
P2A C20A C21A C22A -176.66(12) . . . . ?
P2A C20A C25A C24A 177.80(11) . . . . ?
P2A C26A C27A C28A -174.78(11) . . . . ?
P2A C26A C31A C30A 176.45(12) . . . . ?
P3A C32A C33A C34A 179.35(12) . . . . ?
P3A C32A C37A C36A 179.42(12) . . . . ?
P3A C38A C39A C40A 179.56(11) . . . . ?
P3A C38A C43A C42A 179.17(11) . . . . ?
P3A C44A C45A C46A 169.95(12) . . . . ?
P3A C44A C49A C48A -170.33(11) . . . . ?
O1A P1A C1A P2A 50.12(9) . . . . ?
O1A P1A C1A P3A -118.26(8) . . . . ?
O1A P1A C2A C3A -152.88(12) . . . . ?
O1A P1A C2A C7A 28.96(12) . . . . ?
O1A P1A C8A C9A 26.02(13) . . . . ?
O1A P1A C8A C13A -142.45(11) . . . . ?
C1A P1A C2A C3A -30.75(14) . . . . ?
C1A P1A C2A C7A 151.09(11) . . . . ?
C1A P1A C8A C9A -100.69(12) . . . . ?
C1A P1A C8A C13A 90.84(12) . . . . ?
C1A P2A C14A C15A 49.96(12) . . . . ?
C1A P2A C14A C19A -130.37(12) . . . . ?
C1A P2A C20A C21A -95.84(12) . . . . ?
C1A P2A C20A C25A 88.37(12) . . . . ?
C1A P2A C26A C27A -5.09(15) . . . . ?
C1A P2A C26A C31A -177.47(10) . . . . ?
C1A P3A C32A C33A -9.37(14) . . . . ?
C1A P3A C32A C37A 169.93(11) . . . . ?
C1A P3A C38A C39A 98.95(12) . . . . ?
C1A P3A C38A C43A -84.19(12) . . . . ?
C1A P3A C44A C45A 141.60(12) . . . . ?
C1A P3A C44A C49A -47.10(12) . . . . ?
C2A P1A C1A P2A -65.19(9) . . . . ?
C2A P1A C1A P3A 126.44(8) . . . . ?
C2A P1A C8A C9A 133.75(11) . . . . ?
C2A P1A C8A C13A -34.72(12) . . . . ?
C2A C3A C4A C5A -0.7(2) . . . . ?
C3A C2A C7A C6A 2.5(2) . . . . ?
C3A C4A C5A C6A 1.9(3) . . . . ?
C4A C5A C6A C7A -1.0(3) . . . . ?
C5A C6A C7A C2A -1.2(2) . . . . ?
C7A C2A C3A C4A -1.5(2) . . . . ?
C8A P1A C1A P2A 173.16(7) . . . . ?
C8A P1A C1A P3A 4.78(11) . . . . ?
C8A P1A C2A C3A 96.02(12) . . . . ?
C8A P1A C2A C7A -82.13(12) . . . . ?
C8A C9A C10A C11A 0.0(2) . . . . ?
C9A C8A C13A C12A 1.0(2) . . . . ?
C9A C10A C11A C12A -0.1(2) . . . . ?
C10A C11A C12A C13A 0.6(2) . . . . ?
C11A C12A C13A C8A -1.1(2) . . . . ?
C13A C8A C9A C10A -0.5(2) . . . . ?
C14A P2A C1A P1A -114.28(8) . . . . ?
C14A P2A C1A P3A 54.15(10) . . . . ?
C14A P2A C20A C21A 25.96(13) . . . . ?
C14A P2A C20A C25A -149.83(11) . . . . ?
C14A P2A C26A C27A -130.93(12) . . . . ?
C14A P2A C26A C31A 56.69(13) . . . . ?
C14A C15A C16A C17A 0.1(2) . . . . ?
C15A C14A C19A C18A 0.5(2) . . . . ?
C15A C16A C17A C18A 0.3(2) . . . . ?
C16A C17A C18A C19A -0.2(2) . . . . ?
C17A C18A C19A C14A -0.2(2) . . . . ?
C19A C14A C15A C16A -0.5(2) . . . . ?
C20A P2A C1A P1A 5.16(10) . . . . ?
C20A P2A C1A P3A 173.59(8) . . . . ?
C20A P2A C14A C15A -72.49(12) . . . . ?
C20A P2A C14A C19A 107.18(12) . . . . ?
C20A P2A C26A C27A 116.58(12) . . . . ?
C20A P2A C26A C31A -55.79(12) . . . . ?
C20A C21A C22A C23A -0.4(2) . . . . ?
C21A C20A C25A C24A 1.9(2) . . . . ?
C21A C22A C23A C24A 0.7(2) . . . . ?
C22A C23A C24A C25A 0.3(2) . . . . ?
C23A C24A C25A C20A -1.6(2) . . . . ?
C25A C20A C21A C22A -0.9(2) . . . . ?
C26A P2A C1A P1A 121.05(8) . . . . ?
C26A P2A C1A P3A -70.52(10) . . . . ?
C26A P2A C14A C15A 178.67(11) . . . . ?
C26A P2A C14A C19A -1.66(14) . . . . ?
C26A P2A C20A C21A 139.77(12) . . . . ?
C26A P2A C20A C25A -36.02(12) . . . . ?
C26A C27A C28A C29A -0.4(2) . . . . ?
C27A C26A C31A C30A 3.8(2) . . . . ?
C27A C28A C29A C30A 2.5(2) . . . . ?
C28A C29A C30A C31A -1.4(3) . . . . ?
C29A C30A C31A C26A -1.8(2) . . . . ?
C31A C26A C27A C28A -2.7(2) . . . . ?
C32A P3A C1A P1A 70.76(10) . . . . ?
C32A P3A C1A P2A -96.96(9) . . . . ?
C32A P3A C38A C39A -136.93(12) . . . . ?
C32A P3A C38A C43A 39.93(12) . . . . ?
C32A P3A C44A C45A 14.48(13) . . . . ?
C32A P3A C44A C49A -174.23(10) . . . . ?
C32A C33A C34A C35A 1.3(2) . . . . ?
C33A C32A C37A C36A -1.3(2) . . . . ?
C33A C34A C35A C36A -1.4(3) . . . . ?
C34A C35A C36A C37A 0.1(3) . . . . ?
C35A C36A C37A C32A 1.2(2) . . . . ?
C37A C32A C33A C34A 0.0(2) . . . . ?
C38A P3A C1A P1A -171.36(8) . . . . ?
C38A P3A C1A P2A 20.92(10) . . . . ?
C38A P3A C32A C33A -132.10(12) . . . . ?
C38A P3A C32A C37A 47.20(13) . . . . ?
C38A P3A C44A C45A -96.13(12) . . . . ?
C38A P3A C44A C49A 75.16(12) . . . . ?
C38A C39A C40A C41A 0.6(2) . . . . ?
C39A C38A C43A C42A -3.9(2) . . . . ?
C39A C40A C41A C42A -2.7(2) . . . . ?
C40A C41A C42A C43A 1.5(2) . . . . ?
C41A C42A C43A C38A 1.8(2) . . . . ?
C43A C38A C39A C40A 2.7(2) . . . . ?
C44A P3A C1A P1A -53.14(10) . . . . ?
C44A P3A C1A P2A 139.14(8) . . . . ?
C44A P3A C32A C33A 116.06(12) . . . . ?
C44A P3A C32A C37A -64.64(13) . . . . ?
C44A P3A C38A C39A -22.80(13) . . . . ?
C44A P3A C38A C43A 154.06(11) . . . . ?
C44A C45A C46A C47A 0.1(2) . . . . ?
C45A C44A C49A C48A 1.1(2) . . . . ?
C45A C46A C47A C48A 1.5(2) . . . . ?
C46A C47A C48A C49A -1.7(2) . . . . ?
C47A C48A C49A C44A 0.4(2) . . . . ?
C49A C44A C45A C46A -1.4(2) . . . . ?
C58A C59A C60A C61A -1.4(3) . . . . ?
C59A C58A C63A C62A 0.8(3) . . . . ?
C59A C60A C61A C62A 1.5(3) . . . . ?
C60A C61A C62A C63A -0.4(3) . . . . ?
C61A C62A C63A C58A -0.7(3) . . . . ?
C63A C58A C59A C60A 0.2(3) . . . . ?
C63A C58A C59A F8D -169.2(3) . . . . ?
F8A C58A C59A C60A -173.3(2) . . . . ?
F8A C58A C63A C62A 175.09(19) . . . . ?
F7A C52A C53A C54A -179.29(18) . . . . ?
F7A C52A C57A C56A 178.93(19) . . . . ?
C52A C53A C54A C55A -0.3(3) . . . . ?
C53A C52A C57A C56A -0.1(3) . . . . ?
C53A C54A C55A C56A 1.2(4) . . . . ?
C54A C55A C56A C57A -1.5(4) . . . . ?
C55A C56A C57A C52A 0.9(3) . . . . ?
C57A C52A C53A C54A -0.2(3) . . . . ?
O5A S2A C51A F4A -178.79(13) . . . . ?
O5A S2A C51A F5A -58.37(13) . . . . ?
O5A S2A C51A F6A 60.48(13) . . . . ?
O6A S2A C51A F4A -58.55(15) . . . . ?
O6A S2A C51A F5A 61.87(13) . . . . ?
O6A S2A C51A F6A -179.28(12) . . . . ?
O7A S2A C51A F4A 61.22(14) . . . . ?
O7A S2A C51A F5A -178.36(11) . . . . ?
O7A S2A C51A F6A -59.51(13) . . . . ?
O2A S1A C50A F1A -179.99(11) . . . . ?
O2A S1A C50A F2A -59.44(12) . . . . ?
O2A S1A C50A F3A 60.00(13) . . . . ?
O3A S1A C50A F1A -61.22(14) . . . . ?
O3A S1A C50A F2A 59.34(12) . . . . ?
O3A S1A C50A F3A 178.78(12) . . . . ?
O4A S1A C50A F1A 61.79(14) . . . . ?
O4A S1A C50A F2A -177.65(11) . . . . ?
O4A S1A C50A F3A -58.22(13) . . . . ?
P1B C2B C3B C4B 179.39(11) . . . . ?
P1B C2B C7B C6B -179.94(12) . . . . ?
P1B C8B C9B C10B -171.63(11) . . . . ?
P1B C8B C13B C12B 171.28(11) . . . . ?
P3B C32B C33B C34B 172.46(10) . . . . ?
P3B C32B C37B C36B -172.63(11) . . . . ?
P3B C38B C39B C40B -179.94(11) . . . . ?
P3B C38B C43B C42B -179.64(11) . . . . ?
P3B C44B C45B C46B 179.61(11) . . . . ?
P3B C44B C49B C48B 179.80(11) . . . . ?
F8D C59A C60A C61A 169.9(3) . . . . ?
F8B C58B C59B C60B 179.8(3) . . . . ?
F8B C58B C63B C62B 179.5(4) . . . . ?
C59B C58B C63B C62B -1.1(7) . . . . ?
C59B C60B C61B C62B -0.1(4) . . . . ?
C61B C62B C63B C58B 1.2(6) . . . . ?
C61B C60B C59B C58B 0.2(5) . . . . ?
C63B C62B C61B C60B -0.6(4) . . . . ?
C63B C58B C59B C60B 0.4(7) . . . . ?
P2B C14B C15B C16B 174.52(11) . . . . ?
P2B C14B C19B C18B -175.64(12) . . . . ?
P2B C20B C21B C22B -177.74(11) . . . . ?
P2B C20B C25B C24B 178.25(11) . . . . ?
P2B C26B C27B C28B 178.67(11) . . . . ?
P2B C26B C31B C30B -179.02(11) . . . . ?
F7B C52B C53B C54B -179.66(17) . . . . ?
F7B C52B C57B C56B -179.43(16) . . . . ?
O1B P1B C1B P3B 117.35(8) . . . . ?
O1B P1B C1B P2B -52.52(9) . . . . ?
O1B P1B C2B C3B 155.27(11) . . . . ?
O1B P1B C2B C7B -26.42(12) . . . . ?
O1B P1B C8B C9B 142.50(11) . . . . ?
O1B P1B C8B C13B -27.75(12) . . . . ?
O2B S1B C50B F1B -178.53(14) . . . . ?
O2B S1B C50B F2B -57.18(14) . . . . ?
O2B S1B C50B F3B 61.00(15) . . . . ?
O3B S1B C50B F1B -61.29(15) . . . . ?
O3B S1B C50B F2B 60.06(14) . . . . ?
O3B S1B C50B F3B 178.25(13) . . . . ?
O4B S1B C50B F1B 62.21(15) . . . . ?
O4B S1B C50B F2B -176.43(12) . . . . ?
O4B S1B C50B F3B -58.25(15) . . . . ?
F8C C58C C59C C60C 177(2) . . . . ?
F8C C58C C63C C62C -179.8(11) . . . . ?
C59C C58C C63C C62C 1(3) . . . . ?
C59C C60C C61C C62C -4(3) . . . . ?
C61C C62C C63C C58C 0(2) . . . . ?
C61C C60C C59C C58C 5(4) . . . . ?
C63C C62C C61C C60C 1(3) . . . . ?
C63C C58C C59C C60C -4(4) . . . . ?
O5B S2B C51B F5B -60.49(13) . . . . ?
O5B S2B C51B F6B 59.03(12) . . . . ?
O5B S2B C51B F4B 179.18(12) . . . . ?
O6B S2B C51B F5B 59.51(13) . . . . ?
O6B S2B C51B F6B 179.03(11) . . . . ?
O6B S2B C51B F4B -60.81(13) . . . . ?
O7B S2B C51B F5B 179.55(11) . . . . ?
O7B S2B C51B F6B -60.93(12) . . . . ?
O7B S2B C51B F4B 59.23(14) . . . . ?
C1B P1B C2B C3B 33.31(13) . . . . ?
C1B P1B C2B C7B -148.38(11) . . . . ?
C1B P1B C8B C9B -90.87(12) . . . . ?
C1B P1B C8B C13B 98.88(12) . . . . ?
C1B P3B C32B C33B 51.27(12) . . . . ?
C1B P3B C32B C37B -134.59(11) . . . . ?
C1B P3B C38B C39B 86.75(12) . . . . ?
C1B P3B C38B C43B -96.03(12) . . . . ?
C1B P3B C44B C45B -167.32(10) . . . . ?
C1B P3B C44B C49B 13.24(13) . . . . ?
C1B P2B C14B C15B 4.11(14) . . . . ?
C1B P2B C14B C19B 177.03(10) . . . . ?
C1B P2B C20B C21B -95.01(11) . . . . ?
C1B P2B C20B C25B 87.18(12) . . . . ?
C1B P2B C26B C27B -46.61(12) . . . . ?
C1B P2B C26B C31B 132.48(11) . . . . ?
C2B P1B C1B P3B -127.78(8) . . . . ?
C2B P1B C1B P2B 62.35(9) . . . . ?
C2B P1B C8B C9B 34.38(12) . . . . ?
C2B P1B C8B C13B -135.87(11) . . . . ?
C2B C3B C4B C5B 0.0(2) . . . . ?
C3B C2B C7B C6B -1.6(2) . . . . ?
C3B C4B C5B C6B -0.6(2) . . . . ?
C4B C5B C6B C7B 0.1(2) . . . . ?
C5B C6B C7B C2B 1.0(2) . . . . ?
C7B C2B C3B C4B 1.1(2) . . . . ?
C8B P1B C1B P3B -5.53(11) . . . . ?
C8B P1B C1B P2B -175.40(7) . . . . ?
C8B P1B C2B C3B -93.19(12) . . . . ?
C8B P1B C2B C7B 85.11(12) . . . . ?
C8B C9B C10B C11B 0.9(2) . . . . ?
C9B C8B C13B C12B 1.0(2) . . . . ?
C9B C10B C11B C12B -0.1(2) . . . . ?
C10B C11B C12B C13B -0.2(2) . . . . ?
C11B C12B C13B C8B -0.2(2) . . . . ?
C13B C8B C9B C10B -1.3(2) . . . . ?
C14B P2B C1B P1B -116.80(8) . . . . ?
C14B P2B C1B P3B 73.27(10) . . . . ?
C14B P2B C20B C21B 28.92(12) . . . . ?
C14B P2B C20B C25B -148.89(11) . . . . ?
C14B P2B C26B C27B -174.26(10) . . . . ?
C14B P2B C26B C31B 4.83(13) . . . . ?
C14B C15B C16B C17B 0.3(2) . . . . ?
C15B C14B C19B C18B -2.5(2) . . . . ?
C15B C16B C17B C18B -1.5(2) . . . . ?
C16B C17B C18B C19B 0.7(2) . . . . ?
C17B C18B C19B C14B 1.3(2) . . . . ?
C19B C14B C15B C16B 1.8(2) . . . . ?
C20B P2B C1B P1B -0.23(10) . . . . ?
C20B P2B C1B P3B -170.15(7) . . . . ?
C20B P2B C14B C15B -117.37(12) . . . . ?
C20B P2B C14B C19B 55.55(12) . . . . ?
C20B P2B C26B C27B 75.31(12) . . . . ?
C20B P2B C26B C31B -105.61(12) . . . . ?
C20B C21B C22B C23B 0.0(2) . . . . ?
C21B C20B C25B C24B 0.5(2) . . . . ?
C21B C22B C23B C24B -0.6(2) . . . . ?
C22B C23B C24B C25B 1.2(2) . . . . ?
C23B C24B C25B C20B -1.1(2) . . . . ?
C25B C20B C21B C22B 0.1(2) . . . . ?
C26B P2B C1B P1B 119.09(8) . . . . ?
C26B P2B C1B P3B -50.84(10) . . . . ?
C26B P2B C14B C15B 129.24(12) . . . . ?
C26B P2B C14B C19B -57.84(12) . . . . ?
C26B P2B C20B C21B 143.53(11) . . . . ?
C26B P2B C20B C25B -34.27(13) . . . . ?
C26B C27B C28B C29B 0.3(2) . . . . ?
C27B C26B C31B C30B 0.1(2) . . . . ?
C27B C28B C29B C30B 0.1(2) . . . . ?
C28B C29B C30B C31B -0.5(2) . . . . ?
C29B C30B C31B C26B 0.4(2) . . . . ?
C31B C26B C27B C28B -0.4(2) . . . . ?
C32B P3B C1B P1B 49.71(10) . . . . ?
C32B P3B C1B P2B -140.89(8) . . . . ?
C32B P3B C38B C39B -151.02(11) . . . . ?
C32B P3B C38B C43B 26.21(13) . . . . ?
C32B P3B C44B C45B 68.13(12) . . . . ?
C32B P3B C44B C49B -111.31(12) . . . . ?
C32B C33B C34B C35B 0.2(2) . . . . ?
C33B C32B C37B C36B 1.5(2) . . . . ?
C33B C34B C35B C36B 1.5(2) . . . . ?
C34B C35B C36B C37B -1.8(2) . . . . ?
C35B C36B C37B C32B 0.2(2) . . . . ?
C37B C32B C33B C34B -1.7(2) . . . . ?
C38B P3B C1B P1B 168.94(7) . . . . ?
C38B P3B C1B P2B -21.66(10) . . . . ?
C38B P3B C32B C33B -71.57(12) . . . . ?
C38B P3B C32B C37B 102.57(12) . . . . ?
C38B P3B C44B C45B -44.31(12) . . . . ?
C38B P3B C44B C49B 136.26(11) . . . . ?
C38B C39B C40B C41B -1.0(2) . . . . ?
C39B C38B C43B C42B -2.4(2) . . . . ?
C39B C40B C41B C42B -1.2(2) . . . . ?
C40B C41B C42B C43B 1.6(2) . . . . ?
C41B C42B C43B C38B 0.3(2) . . . . ?
C43B C38B C39B C40B 2.8(2) . . . . ?
C44B P3B C1B P1B -72.77(10) . . . . ?
C44B P3B C1B P2B 96.63(9) . . . . ?
C44B P3B C32B C33B 177.59(10) . . . . ?
C44B P3B C32B C37B -8.27(13) . . . . ?
C44B P3B C38B C39B -37.58(12) . . . . ?
C44B P3B C38B C43B 139.65(11) . . . . ?
C44B C45B C46B C47B 0.7(2) . . . . ?
C45B C44B C49B C48B 0.4(2) . . . . ?
C45B C46B C47B C48B 0.0(2) . . . . ?
C46B C47B C48B C49B -0.6(2) . . . . ?
C47B C48B C49B C44B 0.4(2) . . . . ?
C49B C44B C45B C46B -0.9(2) . . . . ?
C52B C53B C54B C55B -0.6(3) . . . . ?
C53B C52B C57B C56B 1.6(3) . . . . ?
C53B C54B C55B C56B 0.8(3) . . . . ?
C54B C55B C56B C57B 0.1(3) . . . . ?
C55B C56B C57B C52B -1.3(3) . . . . ?
C57B C52B C53B C54B -0.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.755
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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_8OTf2
_database_code_depnum_ccdc_archive 'CCDC 1517447'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H40 F P3, 2(C F3 O3 S), 1.727(C6 H4 F2)'
_chemical_formula_sum            'C61.36 H46.91 F10.45 O6 P3 S2'
_chemical_formula_weight         1235.90
_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'
F F 0.0171 0.0103 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8033(11)
_cell_length_b                   19.1016(11)
_cell_length_c                   19.2535(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.320(4)
_cell_angle_gamma                90
_cell_volume                     5678.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.615
_cell_measurement_theta_min      2.283
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0635 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.8962. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2536.7
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         1.319
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8661
_reflns_number_total             13072
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         13072
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.076
_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)+(0.0921P)²+5.4960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1868
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H41(0.053) H22(0.05) H45(0.039) H46(0.05) H37(0.051) H36(0.082)
 H47(0.054) H23(0.051) H7(0.037) H27(0.033) H19(0.05) H3(0.028) H4(0.033)
 H39(0.043) H25(0.037) H31(0.039) H24(0.045) H13(0.031) H28(0.041) H29(0.047)
 H18(0.07) H9(0.04) H49(0.037) H48(0.049) H15(0.057) H5(0.035) H21(0.038)
 H11(0.045) H6(0.041) H57(0.103) H54(0.061) H42(0.049) H33(0.057) H43(0.039)
 H12(0.04) H30(0.046) H40(0.055) H34(0.081) H16(0.081) H55(0.068) H56(0.089)
 H10(0.047) H17(0.086) H35(0.097) H60(0.104) H62(0.083) H61(0.093) H63(0.082)
 Fixed X: H41(0.3829) H22(0.4524) H45(0.0529) H46(-0.0742) H37(0.2274)
 H36(0.302) H47(-0.1314) H23(0.5383) H7(0.0814) H27(0.213) H19(0.102)
 H3(0.1035) H4(0.1356) H39(0.2683) H25(0.3971) H31(0.3114) H24(0.5097)
 H13(0.0821) H28(0.2025) H29(0.2474) H18(0.0147) H9(-0.0744) H49(0.0617) H48(-
 0.0651) H15(-0.1102) H5(0.1416) H21(0.3389) H11(-0.1228) H6(0.1121)
 H57(0.4811) H54(0.3883) H42(0.3159) H33(0.4173) H43(0.2279) H12(-0.0019)
 H30(0.3022) H40(0.3582) H34(0.4869) H16(-0.1962) H55(0.3557) H56(0.4052) H10(-
 0.1602) H17(-0.1327) H35(0.4291) H60(0.7094) H62(0.7627) H61(0.7955)
 H63(0.6743)
 Fixed Y: H41(0.0263) H22(0.3488) H45(0.3005) H46(0.2522) H37(0.2595)
 H36(0.227) H47(0.1492) H23(0.2569) H7(0.3051) H27(0.4394) H19(0.2089)
 H3(0.4859) H4(0.5459) H39(0.1805) H25(0.2454) H31(0.4792) H24(0.2039)
 H13(0.3942) H28(0.5596) H29(0.639) H18(0.1189) H9(0.4282) H49(0.1411)
 H48(0.095) H15(0.3099) H5(0.4854) H21(0.3908) H11(0.5243) H6(0.3661)
 H57(0.4933) H54(0.7233) H42(0.0668) H33(0.4019) H43(0.1654) H12(0.4707)
 H30(0.5995) H40(0.0826) H34(0.37) H16(0.2169) H55(0.6367) H56(0.5203)
 H10(0.5023) H17(0.1243) H35(0.2842) H60(0.3645) H62(0.2402) H61(0.2807)
 H63(0.3026)
 Fixed Z: H41(0.3334) H22(0.4741) H45(0.3939) H46(0.4189) H37(0.1161)
 H36(0.0271) H47(0.3622) H23(0.4498) H7(0.0399) H27(0.3371) H19(0.1275)
 H3(0.1535) H4(0.0568) H39(0.4236) H25(0.2488) H31(0.1626) H24(0.3382)
 H13(0.3285) H28(0.3557) H29(0.2789) H18(0.0705) H9(0.135) H49(0.2551)
 H48(0.2801) H15(0.1636) H5(-0.0475) H21(0.3856) H11(0.31) H6(-0.0566)
 H57(0.3781) H54(0.3988) H42(0.2204) H33(0.1894) H43(0.2082) H12(0.38)
 H30(0.1834) H40(0.4342) H34(0.0987) H16(0.1061) H55(0.4749) H56(0.4643)
 H10(0.1874) H17(0.0572) H35(0.0183) H60(0.179) H62(0.3499) H61(0.2465)
 H63(0.4036)
;
_atom_sites_solution_hydrogens   geom
_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 0.71700(6) 0.13836(5) 0.50770(5) 0.0486(3) Uani 1 1 d . . . . .
P1 P 0.17024(5) 0.25643(4) 0.30870(4) 0.02338(18) Uani 1 1 d . . . . .
P2 P 0.07232(5) 0.34270(4) 0.18445(4) 0.02297(17) Uani 1 1 d . . . . .
P3 P 0.27187(5) 0.35391(4) 0.23730(4) 0.02344(17) Uani 1 1 d . . . . .
F1 F 0.20452(11) 0.29465(8) 0.38091(8) 0.0278(4) Uani 1 1 d . . . . .
S1A S 0.21643(14) 0.41367(10) 0.51993(7) 0.0383(6) Uani 0.550(4) 1 d . . P A 1
F4 F 0.57260(18) 0.09762(14) 0.42273(15) 0.0808(9) Uani 1 1 d . . . . .
F2 F 0.65923(15) 0.01382(11) 0.46076(11) 0.0487(5) Uani 1 1 d . . . . .
F7B F 0.2552(8) 0.5103(8) 0.6161(6) 0.063(3) Uani 0.450(4) 1 d . U P A 2
F6B F 0.2458(11) 0.5312(6) 0.4927(7) 0.135(6) Uani 0.450(4) 1 d . U P A 2
F3 F 0.58641(19) 0.06109(16) 0.52970(15) 0.0776(8) Uani 1 1 d . . . . .
O3 O 0.6726(2) 0.19890(16) 0.52637(17) 0.0717(10) Uani 1 1 d . . . . .
O6A O 0.2029(7) 0.3751(9) 0.5803(8) 0.051(3) Uani 0.550(4) 1 d . . P A 1
O2 O 0.7535(2) 0.14543(15) 0.44627(16) 0.0631(8) Uani 1 1 d . . . . .
O5B O 0.1395(14) 0.4073(12) 0.4624(10) 0.082(6) Uani 0.450(4) 1 d . . P A 2
O1 O 0.77071(19) 0.10259(17) 0.56723(15) 0.0667(9) Uani 1 1 d . . . . .
F9 F 0.4675(2) 0.7072(2) 0.30033(19) 0.1098(13) Uani 1 1 d . . . . .
C26 C 0.26407(19) 0.44741(15) 0.24854(14) 0.0257(6) Uani 1 1 d . . . . .
C8 C 0.01203(19) 0.40290(15) 0.22730(15) 0.0245(6) Uani 1 1 d . . . . .
C2 C 0.09251(19) 0.38876(15) 0.10764(14) 0.0236(6) Uani 1 1 d . . . . .
C41 C 0.3461(3) 0.06609(18) 0.3287(2) 0.0444(9) Uani 1 1 d . . . . .
H41 H 0.3829 0.0263 0.3334 0.053 Uiso 1 1 calc R . . . .
C22 C 0.4410(2) 0.3281(2) 0.42815(18) 0.0414(8) Uani 1 1 d . . . . .
H22 H 0.4524 0.3488 0.4741 0.050 Uiso 1 1 calc R . . . .
C45 C 0.0285(2) 0.25911(17) 0.37043(16) 0.0329(7) Uani 1 1 d . . . . .
H45 H 0.0529 0.3005 0.3939 0.039 Uiso 1 1 calc R . . . .
C1 C 0.17084(19) 0.31326(14) 0.23946(14) 0.0230(6) Uani 1 1 d . . . . .
C46 C -0.0464(2) 0.2302(2) 0.38554(19) 0.0417(8) Uani 1 1 d . . . . .
H46 H -0.0742 0.2522 0.4189 0.050 Uiso 1 1 calc R . . . .
C37 C 0.2798(3) 0.28228(18) 0.11264(16) 0.0422(9) Uani 1 1 d . . . . .
H37 H 0.2274 0.2595 0.1161 0.051 Uiso 1 1 calc R . . . .
C14 C 0.0043(2) 0.26912(16) 0.15061(16) 0.0332(8) Uani 1 1 d . . . . .
C36 C 0.3242(4) 0.2631(2) 0.05974(19) 0.0687(16) Uani 1 1 d . . . . .
H36 H 0.3020 0.2270 0.0271 0.082 Uiso 1 1 calc R . . . .
C47 C -0.0804(3) 0.1690(2) 0.35169(19) 0.0452(9) Uani 1 1 d . . . . .
H47 H -0.1314 0.1492 0.3622 0.054 Uiso 1 1 calc R . . . .
O4A O 0.3039(5) 0.4075(3) 0.5050(4) 0.064(2) Uani 0.550(4) 1 d . . P A 1
C23 C 0.4917(2) 0.2733(2) 0.41381(18) 0.0428(9) Uani 1 1 d . . . . .
H23 H 0.5383 0.2569 0.4498 0.051 Uiso 1 1 calc R . . . .
C38 C 0.2401(2) 0.18320(15) 0.31437(15) 0.0268(6) Uani 1 1 d . . . . .
C7 C 0.0933(2) 0.35382(15) 0.04384(15) 0.0304(7) Uani 1 1 d . . . . .
H7 H 0.0814 0.3051 0.0399 0.037 Uiso 1 1 calc R . . . .
C27 C 0.2311(2) 0.47169(16) 0.30574(15) 0.0279(6) Uani 1 1 d . . . . .
H27 H 0.2130 0.4394 0.3371 0.033 Uiso 1 1 calc R . . . .
C19 C 0.0410(3) 0.21130(16) 0.12289(16) 0.0415(9) Uani 1 1 d . . . . .
H19 H 0.1020 0.2089 0.1275 0.050 Uiso 1 1 calc R . . . .
C44 C 0.0672(2) 0.22663(15) 0.32044(15) 0.0272(6) Uani 1 1 d . . . . .
C3 C 0.10659(19) 0.46118(14) 0.11134(14) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.1035 0.4859 0.1535 0.028 Uiso 1 1 calc R . . . .
C50 C 0.6301(3) 0.0754(2) 0.47910(19) 0.0455(9) Uani 1 1 d . . . . .
C4 C 0.1250(2) 0.49691(15) 0.05382(15) 0.0277(6) Uani 1 1 d . . . . .
H4 H 0.1356 0.5459 0.0568 0.033 Uiso 1 1 calc R . . . .
F8 F 0.5195(3) 0.5778(3) 0.2856(3) 0.163(2) Uani 1 1 d . . . . .
C39 C 0.2786(2) 0.15780(17) 0.38223(17) 0.0361(8) Uani 1 1 d . . . . .
H39 H 0.2683 0.1805 0.4236 0.043 Uiso 1 1 calc R . . . .
C25 C 0.4081(2) 0.26639(16) 0.29454(16) 0.0310(7) Uani 1 1 d . . . . .
H25 H 0.3971 0.2454 0.2488 0.037 Uiso 1 1 calc R . . . .
C31 C 0.2899(2) 0.49537(17) 0.20218(16) 0.0324(7) Uani 1 1 d . . . . .
H31 H 0.3114 0.4792 0.1626 0.039 Uiso 1 1 calc R . . . .
C24 C 0.4751(2) 0.24205(18) 0.34746(18) 0.0379(8) Uani 1 1 d . . . . .
H24 H 0.5097 0.2039 0.3382 0.045 Uiso 1 1 calc R . . . .
C13 C 0.0331(2) 0.41624(15) 0.29974(15) 0.0258(6) Uani 1 1 d . . . . .
H13 H 0.0821 0.3942 0.3285 0.031 Uiso 1 1 calc R . . . .
C28 C 0.2250(2) 0.54302(17) 0.31674(17) 0.0339(7) Uani 1 1 d . . . . .
H28 H 0.2025 0.5596 0.3557 0.041 Uiso 1 1 calc R . . . .
C29 C 0.2516(2) 0.59013(18) 0.27101(19) 0.0396(8) Uani 1 1 d . . . . .
H29 H 0.2474 0.6390 0.2789 0.047 Uiso 1 1 calc R . . . .
C18 C -0.0109(3) 0.15781(19) 0.08888(19) 0.0580(13) Uani 1 1 d . . . . .
H18 H 0.0147 0.1189 0.0705 0.070 Uiso 1 1 calc R . . . .
C9 C -0.0603(2) 0.43620(17) 0.18480(17) 0.0335(7) Uani 1 1 d . . . . .
H9 H -0.0744 0.4282 0.1350 0.040 Uiso 1 1 calc R . . . .
C49 C 0.0336(2) 0.16416(16) 0.28761(16) 0.0311(7) Uani 1 1 d . . . . .
H49 H 0.0617 0.1411 0.2551 0.037 Uiso 1 1 calc R . . . .
C48 C -0.0409(2) 0.13662(18) 0.30310(18) 0.0409(9) Uani 1 1 d . . . . .
H48 H -0.0651 0.0950 0.2801 0.049 Uiso 1 1 calc R . . . .
C15 C -0.0841(3) 0.2716(2) 0.1447(2) 0.0477(10) Uani 1 1 d . . . . .
H15 H -0.1102 0.3099 0.1636 0.057 Uiso 1 1 calc R . . . .
C5 C 0.1280(2) 0.46102(16) -0.00831(15) 0.0295(7) Uani 1 1 d . . . . .
H5 H 0.1416 0.4854 -0.0475 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3138(2) 0.33488(18) 0.15960(15) 0.0340(7) Uani 1 1 d . . . . .
C21 C 0.3735(2) 0.35291(17) 0.37583(15) 0.0316(7) Uani 1 1 d . . . . .
H21 H 0.3389 0.3908 0.3856 0.038 Uiso 1 1 calc R . . . .
C11 C -0.0885(2) 0.49348(18) 0.28883(18) 0.0373(8) Uani 1 1 d . . . . .
H11 H -0.1228 0.5243 0.3100 0.045 Uiso 1 1 calc R . . . .
C6 C 0.1112(2) 0.39008(16) -0.01351(15) 0.0338(7) Uani 1 1 d . . . . .
H6 H 0.1121 0.3661 -0.0566 0.041 Uiso 1 1 calc R . . . .
C57 C 0.4617(3) 0.5398(3) 0.3826(4) 0.0857(19) Uani 1 1 d . . . . .
H57 H 0.4811 0.4933 0.3781 0.103 Uiso 1 1 calc R . . . .
C20 C 0.3568(2) 0.32169(16) 0.30845(15) 0.0274(6) Uani 1 1 d . . . . .
C54 C 0.4064(3) 0.6764(2) 0.3946(2) 0.0511(10) Uani 1 1 d . . . . .
H54 H 0.3883 0.7233 0.3988 0.061 Uiso 1 1 calc R . . . .
C42 C 0.3066(2) 0.09053(17) 0.26155(19) 0.0407(8) Uani 1 1 d . . . . .
H42 H 0.3159 0.0668 0.2204 0.049 Uiso 1 1 calc R . . . .
C33 C 0.3929(3) 0.3672(2) 0.1558(2) 0.0474(9) Uani 1 1 d . . . . .
H33 H 0.4173 0.4019 0.1894 0.057 Uiso 1 1 calc R . . . .
C43 C 0.2543(2) 0.14873(16) 0.25426(16) 0.0323(7) Uani 1 1 d . . . . .
H43 H 0.2279 0.1654 0.2082 0.039 Uiso 1 1 calc R . . . .
C12 C -0.0169(2) 0.46159(17) 0.33042(17) 0.0333(7) Uani 1 1 d . . . . .
H12 H -0.0019 0.4707 0.3800 0.040 Uiso 1 1 calc R . . . .
C30 C 0.2839(2) 0.56674(17) 0.21438(18) 0.0381(8) Uani 1 1 d . . . . .
H30 H 0.3022 0.5995 0.1834 0.046 Uiso 1 1 calc R . . . .
C40 C 0.3316(3) 0.09964(19) 0.3883(2) 0.0455(9) Uani 1 1 d . . . . .
H40 H 0.3582 0.0826 0.4342 0.055 Uiso 1 1 calc R . . . .
C34 C 0.4343(4) 0.3477(3) 0.1024(3) 0.0678(14) Uani 1 1 d . . . . .
H34 H 0.4869 0.3700 0.0987 0.081 Uiso 1 1 calc R . . . .
C16 C -0.1352(3) 0.2161(3) 0.1101(2) 0.0677(15) Uani 1 1 d . . . . .
H16 H -0.1962 0.2169 0.1061 0.081 Uiso 1 1 calc R . . . .
C55 C 0.3877(3) 0.6255(2) 0.4398(2) 0.0565(11) Uani 1 1 d . . . . .
H55 H 0.3557 0.6367 0.4749 0.068 Uiso 1 1 calc R . . . .
C56 C 0.4171(3) 0.5558(3) 0.4331(3) 0.0745(15) Uani 1 1 d . . . . .
H56 H 0.4052 0.5203 0.4643 0.089 Uiso 1 1 calc R . . . .
C10 C -0.1106(2) 0.48057(19) 0.21575(18) 0.0392(8) Uani 1 1 d . . . . .
H10 H -0.1602 0.5023 0.1874 0.047 Uiso 1 1 calc R . . . .
C17 C -0.0974(4) 0.1606(2) 0.0817(2) 0.0714(16) Uani 1 1 d . . . . .
H17 H -0.1327 0.1243 0.0572 0.086 Uiso 1 1 calc R . . . .
C51A C 0.2180(8) 0.5036(5) 0.5523(5) 0.053(2) Uani 0.550(4) 1 d . U P A 1
C53 C 0.4504(3) 0.6593(3) 0.3444(3) 0.0646(13) Uani 1 1 d . . . . .
C35 C 0.4002(4) 0.2967(3) 0.0550(3) 0.0812(19) Uani 1 1 d . . . . .
H35 H 0.4291 0.2842 0.0183 0.097 Uiso 1 1 calc R . . . .
C60 C 0.6995(5) 0.3511(4) 0.2241(4) 0.087(2) Uani 0.727(5) 1 d D U P . .
H60 H 0.7094 0.3645 0.1790 0.104 Uiso 0.727(5) 1 calc R . P . .
C52 C 0.4787(3) 0.5915(4) 0.3378(3) 0.087(2) Uani 1 1 d . . . . .
C62 C 0.7331(4) 0.2799(3) 0.3269(4) 0.0694(17) Uani 0.727(5) 1 d D U P . .
H62 H 0.7627 0.2402 0.3499 0.083 Uiso 0.727(5) 1 calc R . P . .
F5A F 0.1376(4) 0.5198(3) 0.5595(3) 0.0809(19) Uani 0.550(4) 1 d . U P A 1
C61 C 0.7490(5) 0.3011(4) 0.2635(4) 0.0777(19) Uani 0.727(5) 1 d D U P . .
H61 H 0.7955 0.2807 0.2465 0.093 Uiso 0.727(5) 1 calc R . P . .
C59 C 0.6348(5) 0.3816(3) 0.2510(4) 0.086(2) Uani 0.727(5) 1 d D U P . .
C63 C 0.6791(5) 0.3123(3) 0.3562(4) 0.0686(17) Uani 0.727(5) 1 d D U P . .
H63 H 0.6743 0.3026 0.4036 0.082 Uiso 0.727(5) 1 calc R . P . .
C58 C 0.6283(5) 0.3622(3) 0.3152(5) 0.0810(18) Uani 0.727(5) 1 d D U P . .
F11 F 0.5856(4) 0.4282(4) 0.2216(5) 0.202(4) Uani 0.727(5) 1 d . U P . .
F10 F 0.5669(5) 0.3949(3) 0.3419(5) 0.192(3) Uani 0.727(5) 1 d . U P . .
S1B S 0.15680(17) 0.43240(10) 0.52201(9) 0.0346(8) Uani 0.450(4) 1 d . . P A 2
O4B O 0.0891(5) 0.4809(4) 0.5242(4) 0.0615(19) Uani 0.450(4) 1 d . . P A 2
F5B F 0.3208(5) 0.4440(6) 0.5432(6) 0.102(3) Uani 0.450(4) 1 d . U P A 2
O6B O 0.1696(9) 0.3783(12) 0.5757(11) 0.064(5) Uani 0.450(4) 1 d . . P A 2
C51B C 0.2523(10) 0.4804(7) 0.5431(6) 0.065(3) Uani 0.450(4) 1 d . U P A 2
O5A O 0.1606(11) 0.4106(7) 0.4516(7) 0.048(2) Uani 0.550(4) 1 d . . P A 1
F6A F 0.2869(9) 0.5088(9) 0.6038(7) 0.112(5) Uani 0.550(4) 1 d . U P A 1
F7A F 0.2454(4) 0.5494(4) 0.5109(4) 0.0468(14) Uani 0.550(4) 1 d . U P A 1


_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 O3 1.438(3) . ?
S1 O2 1.429(3) . ?
S1 O1 1.444(3) . ?
S1 C50 1.820(4) . ?
P1 F1 1.5615(16) . ?
P1 C1 1.721(3) . ?
P1 C38 1.771(3) . ?
P1 C44 1.784(3) . ?
P2 C8 1.802(3) . ?
P2 C2 1.807(3) . ?
P2 C1 1.777(3) . ?
P2 C14 1.805(3) . ?
P3 C26 1.806(3) . ?
P3 C1 1.784(3) . ?
P3 C32 1.798(3) . ?
P3 C20 1.809(3) . ?
S1A O6A 1.430(16) . ?
S1A O4A 1.475(7) . ?
S1A C51A 1.825(9) . ?
S1A O5A 1.420(16) . ?
F4 C50 1.328(4) . ?
F2 C50 1.337(4) . ?
F7B C51B 1.509(19) . ?
F6B C51B 1.360(16) . ?
F3 C50 1.337(5) . ?
O5B S1B 1.220(19) . ?
F9 C53 1.314(6) . ?
C26 C27 1.394(4) . ?
C26 C31 1.399(4) . ?
C8 C13 1.387(4) . ?
C8 C9 1.407(4) . ?
C2 C7 1.400(4) . ?
C2 C3 1.400(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(5) . ?
C41 C40 1.376(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C22 C21 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(5) . ?
C45 C44 1.392(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.403(6) . ?
C37 C32 1.381(5) . ?
C14 C19 1.405(5) . ?
C14 C15 1.378(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.382(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C38 C39 1.405(4) . ?
C38 C43 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(5) . ?
C44 C49 1.401(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
F8 C52 1.331(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(4) . ?
C25 C20 1.392(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.390(5) . ?
C24 H24 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.387(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.345(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.378(5) . ?
C48 H48 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.410(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C32 C33 1.409(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.401(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C11 C10 1.398(5) . ?
C6 H6 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.352(8) . ?
C57 C52 1.373(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(6) . ?
C54 C53 1.346(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(5) . ?
C43 H43 0.9500 . ?
C12 H12 0.9500 . ?
C30 H30 0.9500 . ?
C40 H40 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.364(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.425(7) . ?
C56 H56 0.9500 . ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
C51A F5A 1.344(12) . ?
C51A F6A 1.311(17) . ?
C51A F7A 1.318(12) . ?
C53 C52 1.386(8) . ?
C35 H35 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.358(9) . ?
C60 C59 1.371(9) . ?
C62 H62 0.9500 . ?
C62 C61 1.360(8) . ?
C62 C63 1.278(8) . ?
C61 H61 0.9500 . ?
C59 C58 1.316(9) . ?
C59 F11 1.237(8) . ?
C63 H63 0.9500 . ?
C63 C58 1.380(8) . ?
C58 F10 1.345(8) . ?
S1B O4B 1.422(7) . ?
S1B O6B 1.45(2) . ?
S1B C51B 1.739(14) . ?
F5B C51B 1.287(17) . ?

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
O3 S1 O1 114.70(18) . . ?
O3 S1 C50 103.30(19) . . ?
O2 S1 O3 115.9(2) . . ?
O2 S1 O1 115.4(2) . . ?
O2 S1 C50 102.94(18) . . ?
O1 S1 C50 101.83(19) . . ?
F1 P1 C1 109.67(11) . . ?
F1 P1 C38 102.77(12) . . ?
F1 P1 C44 100.89(12) . . ?
C1 P1 C38 116.08(14) . . ?
C1 P1 C44 117.10(14) . . ?
C38 P1 C44 108.30(14) . . ?
C8 P2 C2 105.49(13) . . ?
C8 P2 C14 109.25(16) . . ?
C1 P2 C8 114.25(13) . . ?
C1 P2 C2 110.89(14) . . ?
C1 P2 C14 110.34(14) . . ?
C14 P2 C2 106.23(13) . . ?
C26 P3 C20 107.71(14) . . ?
C1 P3 C26 110.07(14) . . ?
C1 P3 C32 114.97(15) . . ?
C1 P3 C20 110.93(13) . . ?
C32 P3 C26 110.26(15) . . ?
C32 P3 C20 102.47(15) . . ?
O6A S1A O4A 115.2(5) . . ?
O6A S1A C51A 101.6(7) . . ?
O4A S1A C51A 101.3(5) . . ?
O5A S1A O6A 124.1(7) . . ?
O5A S1A O4A 103.8(6) . . ?
O5A S1A C51A 108.4(6) . . ?
C27 C26 P3 118.0(2) . . ?
C27 C26 C31 119.7(3) . . ?
C31 C26 P3 122.3(2) . . ?
C13 C8 P2 122.7(2) . . ?
C13 C8 C9 119.5(3) . . ?
C9 C8 P2 117.7(2) . . ?
C7 C2 P2 121.5(2) . . ?
C7 C2 C3 119.0(3) . . ?
C3 C2 P2 119.6(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(3) . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.1(3) . . ?
P1 C1 P2 120.82(17) . . ?
P1 C1 P3 116.45(16) . . ?
P2 C1 P3 121.55(15) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C36 C37 H37 120.7 . . ?
C32 C37 H37 120.7 . . ?
C32 C37 C36 118.7(4) . . ?
C19 C14 P2 119.1(3) . . ?
C15 C14 P2 121.2(3) . . ?
C15 C14 C19 119.3(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.6 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C39 C38 P1 118.1(2) . . ?
C43 C38 P1 122.1(2) . . ?
C43 C38 C39 119.7(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C45 C44 P1 119.6(2) . . ?
C45 C44 C49 120.7(3) . . ?
C49 C44 P1 118.9(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
F4 C50 S1 112.1(3) . . ?
F4 C50 F2 106.2(3) . . ?
F4 C50 F3 106.9(3) . . ?
F2 C50 S1 112.4(3) . . ?
F3 C50 S1 112.8(3) . . ?
F3 C50 F2 105.9(3) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.3 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C20 119.9(3) . . ?
C20 C25 H25 120.0 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C44 C49 H49 120.4 . . ?
C48 C49 C44 119.1(3) . . ?
C48 C49 H49 120.4 . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C37 C32 P3 122.1(3) . . ?
C37 C32 C33 120.6(3) . . ?
C33 C32 P3 116.3(3) . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.5(3) . . ?
C20 C21 H21 120.3 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C52 119.4(5) . . ?
C52 C57 H57 120.3 . . ?
C25 C20 P3 118.7(2) . . ?
C25 C20 C21 119.9(3) . . ?
C21 C20 P3 121.3(2) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.9(3) . . ?
C42 C43 H43 120.1 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.9(5) . . ?
C56 C55 H55 120.6 . . ?
C57 C56 C55 120.4(6) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
F5A C51A S1A 107.9(8) . . ?
F6A C51A S1A 106.2(10) . . ?
F6A C51A F5A 123.8(10) . . ?
F6A C51A F7A 94.6(10) . . ?
F7A C51A S1A 113.6(6) . . ?
F7A C51A F5A 110.5(7) . . ?
F9 C53 C54 120.2(5) . . ?
F9 C53 C52 118.6(5) . . ?
C54 C53 C52 121.2(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C61 C60 H60 120.8 . . ?
C61 C60 C59 118.3(7) . . ?
C59 C60 H60 120.8 . . ?
F8 C52 C57 121.6(7) . . ?
F8 C52 C53 118.0(7) . . ?
C57 C52 C53 120.3(5) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C63 C62 C61 121.4(7) . . ?
C60 C61 C62 121.1(7) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C58 C59 C60 116.7(7) . . ?
F11 C59 C60 125.4(8) . . ?
F11 C59 C58 117.8(9) . . ?
C62 C63 H63 121.9 . . ?
C62 C63 C58 116.3(7) . . ?
C58 C63 H63 121.9 . . ?
C59 C58 C63 125.5(7) . . ?
C59 C58 F10 115.7(8) . . ?
F10 C58 C63 118.8(8) . . ?
O5B S1B O4B 105.3(11) . . ?
O5B S1B O6B 111.1(14) . . ?
O5B S1B C51B 115.9(11) . . ?
O4B S1B O6B 115.9(8) . . ?
O4B S1B C51B 105.7(6) . . ?
O6B S1B C51B 103.2(7) . . ?
F7B C51B S1B 105.6(10) . . ?
F6B C51B F7B 112.2(12) . . ?
F6B C51B S1B 106.2(10) . . ?
F5B C51B F7B 110.2(11) . . ?
F5B C51B F6B 108.8(14) . . ?
F5B C51B S1B 113.8(10) . . ?

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
P1 C38 C39 C40 178.3(3) . . . . ?
P1 C38 C43 C42 -177.6(3) . . . . ?
P1 C44 C49 C48 172.5(2) . . . . ?
P2 C8 C13 C12 -178.2(2) . . . . ?
P2 C8 C9 C10 177.3(3) . . . . ?
P2 C2 C7 C6 -178.2(3) . . . . ?
P2 C2 C3 C4 177.8(2) . . . . ?
P2 C14 C19 C18 -172.2(2) . . . . ?
P2 C14 C15 C16 172.4(3) . . . . ?
P3 C26 C27 C28 179.3(2) . . . . ?
P3 C26 C31 C30 -178.8(2) . . . . ?
P3 C32 C33 C34 171.6(3) . . . . ?
F1 P1 C1 P2 -112.05(17) . . . . ?
F1 P1 C1 P3 55.71(19) . . . . ?
F1 P1 C38 C39 26.5(3) . . . . ?
F1 P1 C38 C43 -156.6(3) . . . . ?
F1 P1 C44 C45 21.1(3) . . . . ?
F1 P1 C44 C49 -148.7(2) . . . . ?
O3 S1 C50 F4 61.9(3) . . . . ?
O3 S1 C50 F2 -178.5(3) . . . . ?
O3 S1 C50 F3 -58.9(3) . . . . ?
O6A S1A C51A F5A -68.9(7) . . . . ?
O6A S1A C51A F6A 65.7(9) . . . . ?
O6A S1A C51A F7A 168.3(8) . . . . ?
O2 S1 C50 F4 -59.1(3) . . . . ?
O2 S1 C50 F2 60.5(3) . . . . ?
O2 S1 C50 F3 -179.8(3) . . . . ?
O5B S1B C51B F7B 175.5(14) . . . . ?
O5B S1B C51B F6B 56.2(17) . . . . ?
O5B S1B C51B F5B -63.5(15) . . . . ?
O1 S1 C50 F4 -178.9(3) . . . . ?
O1 S1 C50 F2 -59.3(3) . . . . ?
O1 S1 C50 F3 60.3(3) . . . . ?
F9 C53 C52 F8 -2.0(7) . . . . ?
F9 C53 C52 C57 -179.6(5) . . . . ?
C26 P3 C1 P1 -115.81(17) . . . . ?
C26 P3 C1 P2 51.9(2) . . . . ?
C26 P3 C32 C37 -137.6(3) . . . . ?
C26 P3 C32 C33 53.8(3) . . . . ?
C26 P3 C20 C25 -145.0(2) . . . . ?
C26 P3 C20 C21 32.6(3) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C26 C31 C30 C29 -1.0(5) . . . . ?
C8 P2 C2 C7 -144.7(3) . . . . ?
C8 P2 C2 C3 34.4(3) . . . . ?
C8 P2 C1 P1 71.1(2) . . . . ?
C8 P2 C1 P3 -96.0(2) . . . . ?
C8 P2 C14 C19 -172.1(2) . . . . ?
C8 P2 C14 C15 14.7(3) . . . . ?
C8 C13 C12 C11 0.3(5) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C2 P2 C8 C13 -132.0(2) . . . . ?
C2 P2 C8 C9 49.2(3) . . . . ?
C2 P2 C1 P1 -169.85(16) . . . . ?
C2 P2 C1 P3 23.0(2) . . . . ?
C2 P2 C14 C19 74.5(3) . . . . ?
C2 P2 C14 C15 -98.7(3) . . . . ?
C2 C7 C6 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C41 C42 C43 C38 -0.5(5) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C22 C21 C20 P3 -177.9(3) . . . . ?
C22 C21 C20 C25 -0.3(5) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C45 C44 C49 C48 2.8(4) . . . . ?
C1 P1 C38 C39 146.2(3) . . . . ?
C1 P1 C38 C43 -36.9(3) . . . . ?
C1 P1 C44 C45 -97.8(3) . . . . ?
C1 P1 C44 C49 92.3(3) . . . . ?
C1 P2 C8 C13 -10.0(3) . . . . ?
C1 P2 C8 C9 171.3(2) . . . . ?
C1 P2 C2 C7 91.1(3) . . . . ?
C1 P2 C2 C3 -89.8(3) . . . . ?
C1 P2 C14 C19 -45.7(3) . . . . ?
C1 P2 C14 C15 141.1(3) . . . . ?
C1 P3 C26 C27 51.0(3) . . . . ?
C1 P3 C26 C31 -129.1(3) . . . . ?
C1 P3 C32 C37 -12.4(3) . . . . ?
C1 P3 C32 C33 179.0(2) . . . . ?
C1 P3 C20 C25 94.4(3) . . . . ?
C1 P3 C20 C21 -87.9(3) . . . . ?
C46 C45 C44 P1 -172.1(2) . . . . ?
C46 C45 C44 C49 -2.5(5) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C37 C36 C35 C34 1.5(7) . . . . ?
C37 C32 C33 C34 2.8(5) . . . . ?
C14 P2 C8 C13 114.1(3) . . . . ?
C14 P2 C8 C9 -64.6(3) . . . . ?
C14 P2 C2 C7 -28.8(3) . . . . ?
C14 P2 C2 C3 150.3(3) . . . . ?
C14 P2 C1 P1 -52.4(2) . . . . ?
C14 P2 C1 P3 140.43(18) . . . . ?
C14 C19 C18 C17 0.2(5) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C36 C37 C32 P3 -170.0(3) . . . . ?
C36 C37 C32 C33 -1.9(5) . . . . ?
O4A S1A C51A F5A 172.1(6) . . . . ?
O4A S1A C51A F6A -53.3(8) . . . . ?
O4A S1A C51A F7A 49.3(9) . . . . ?
C23 C22 C21 C20 0.4(5) . . . . ?
C38 P1 C1 P2 132.07(18) . . . . ?
C38 P1 C1 P3 -60.2(2) . . . . ?
C38 P1 C44 C45 128.6(2) . . . . ?
C38 P1 C44 C49 -41.2(3) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C7 C2 C3 C4 -3.0(4) . . . . ?
C27 C26 C31 C30 1.2(4) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C19 C14 C15 C16 -0.8(5) . . . . ?
C19 C18 C17 C16 -1.7(6) . . . . ?
C44 P1 C1 P2 2.1(2) . . . . ?
C44 P1 C1 P3 169.81(15) . . . . ?
C44 P1 C38 C39 -79.7(3) . . . . ?
C44 P1 C38 C43 97.2(3) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C44 C49 C48 C47 -1.8(5) . . . . ?
C3 C2 C7 C6 2.7(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C39 C38 C43 C42 -0.7(5) . . . . ?
C31 C26 C27 C28 -0.6(4) . . . . ?
C24 C25 C20 P3 178.1(3) . . . . ?
C24 C25 C20 C21 0.5(5) . . . . ?
C13 C8 C9 C10 -1.4(5) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C9 C8 C13 C12 0.5(4) . . . . ?
C15 C14 C19 C18 1.1(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C32 P3 C26 C27 178.9(2) . . . . ?
C32 P3 C26 C31 -1.2(3) . . . . ?
C32 P3 C1 P1 118.96(18) . . . . ?
C32 P3 C1 P2 -73.4(2) . . . . ?
C32 P3 C20 C25 -28.7(3) . . . . ?
C32 P3 C20 C21 148.9(3) . . . . ?
C32 C37 C36 C35 -0.2(6) . . . . ?
C32 C33 C34 C35 -1.6(6) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C20 P3 C26 C27 -70.1(3) . . . . ?
C20 P3 C26 C31 109.8(3) . . . . ?
C20 P3 C1 P1 3.3(2) . . . . ?
C20 P3 C1 P2 170.97(17) . . . . ?
C20 P3 C32 C37 108.0(3) . . . . ?
C20 P3 C32 C33 -60.6(3) . . . . ?
C20 C25 C24 C23 -0.8(5) . . . . ?
C54 C55 C56 C57 -0.7(6) . . . . ?
C54 C53 C52 F8 177.9(4) . . . . ?
C54 C53 C52 C57 0.3(8) . . . . ?
C42 C41 C40 C39 -0.5(6) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C43 C38 C39 C40 1.3(5) . . . . ?
C12 C11 C10 C9 -0.6(5) . . . . ?
C40 C41 C42 C43 1.1(6) . . . . ?
C55 C54 C53 F9 179.0(4) . . . . ?
C55 C54 C53 C52 -1.0(7) . . . . ?
C56 C57 C52 F8 -177.4(5) . . . . ?
C56 C57 C52 C53 0.1(8) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C53 C54 C55 C56 1.1(6) . . . . ?
C60 C59 C58 C63 -2.3(12) . . . . ?
C60 C59 C58 F10 177.2(7) . . . . ?
C52 C57 C56 C55 0.1(7) . . . . ?
C62 C63 C58 C59 -4.3(12) . . . . ?
C62 C63 C58 F10 176.1(7) . . . . ?
C61 C60 C59 C58 3.2(11) . . . . ?
C61 C60 C59 F11 178.9(8) . . . . ?
C61 C62 C63 C58 10.1(11) . . . . ?
C59 C60 C61 C62 2.4(12) . . . . ?
C63 C62 C61 C60 -9.6(12) . . . . ?
F11 C59 C58 C63 -178.5(7) . . . . ?
F11 C59 C58 F10 1.1(11) . . . . ?
O4B S1B C51B F7B 59.3(9) . . . . ?
O4B S1B C51B F6B -60.0(12) . . . . ?
O4B S1B C51B F5B -179.7(8) . . . . ?
O6B S1B C51B F7B -62.8(13) . . . . ?
O6B S1B C51B F6B 177.8(13) . . . . ?
O6B S1B C51B F5B 58.2(13) . . . . ?
O5A S1A C51A F5A 63.3(8) . . . . ?
O5A S1A C51A F6A -162.1(9) . . . . ?
O5A S1A C51A F7A -59.6(10) . . . . ?

_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_10OTf2
_database_code_depnum_ccdc_archive 'CCDC 1517448'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 N P3 S, 2(C F3 O3 S), 1.5(C6 H5 F)'
_chemical_formula_sum            'C61 H47.50 F7.50 N O6 P3 S3'
_chemical_formula_weight         1222.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H40 F6 N O6 P3 S3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3116(2)
_cell_length_b                   21.2851(3)
_cell_length_c                   19.4915(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.0535(14)
_cell_angle_gamma                90
_cell_volume                     5514.87(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33224
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3490
_cell_measurement_theta_min      3.0660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0518
1 1 0 0.0408
-1 1 0 0.0459
1 -1 0 0.0459
0 0 -1 0.1121
0 0 1 0.0991
5 -4 -10 0.0796

_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.092
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -1.0000 0.0002 -0.1103 -0.0712 -0.0380
1.0000 1.0000 -0.0002 0.1103 0.0712 0.0380
-1.0000 0.9999 -0.0001 0.0095 -0.1358 0.0111
1.0000 -0.9999 0.0001 -0.0095 0.1358 -0.0111
-0.0000 -0.0002 -1.0000 -0.0299 0.0002 0.0733
0.0000 0.0002 1.0000 0.0299 -0.0002 -0.0733
5.0001 -4.0012 -9.9992 -0.2868 0.6491 0.7021

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.567
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  32.00   0.50    5.00    --  -38.50  57.00 -60.00  194
  2  ω   -109.00 -12.00   0.50    5.00    --  -38.50 -57.00 150.00  194
  3  ω     20.00 115.00   0.50    5.00    --   42.50  38.00  60.00  190
  4  ω     23.00  98.00   0.50    5.00    --   42.50-125.00-180.00  150
  5  ω     30.00 109.00   0.50   20.00    --  111.00 -94.00 150.00  158
  6  ω     83.00 178.00   0.50   20.00    --  111.00  61.00  90.00  190
  7  ω     94.00 178.00   0.50   20.00    --  111.00 125.00-180.00  168
  8  ω     39.00 121.00   0.50   20.00    --  111.00-125.00-120.00  164
  9  ω     30.00 109.00   0.50   20.00    --  111.00 -94.00  60.00  158
 10  ω     87.00 178.00   0.50   20.00    --  111.00  45.00   0.00  182
 11  ω     94.00 178.00   0.50   20.00    --  111.00 125.00-150.00  168
 12  ω     40.00 135.00   0.50   20.00    --  111.00 -45.00 120.00  190
 13  ω     87.00 178.00   0.50   20.00    --  111.00  45.00-180.00  182
 14  ω     30.00 109.00   0.50   20.00    --  111.00 -94.00 120.00  158
 15  ω     87.00 178.00   0.50   20.00    --  111.00  45.00 120.00  182
 16  ω     30.00 109.00   0.50   20.00    --  111.00 -94.00 -30.00  158
 17  ω     43.00 121.00   0.50   20.00    --  111.00-125.00 -60.00  156
 18  ω     87.00 121.00   0.50   20.00    --  111.00 -61.00 -90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0503653000
_diffrn_orient_matrix_UB_12      0.0599150000
_diffrn_orient_matrix_UB_13      0.0298929000
_diffrn_orient_matrix_UB_21      0.1035174000
_diffrn_orient_matrix_UB_22      -0.0323236000
_diffrn_orient_matrix_UB_23      -0.0002145000
_diffrn_orient_matrix_UB_31      0.0134841000
_diffrn_orient_matrix_UB_32      0.0245438000
_diffrn_orient_matrix_UB_33      -0.0732945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11393
_reflns_number_total             11521
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         11521
_refine_ls_number_restraints     868
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      1.161
_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)+(0.0515P)²+28.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1B-C1 \\sim P1A-C1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3A \\sim F2A \\sim C51A \\sim F1A \\sim F3A \\sim S2A \\sim O2A \\sim O1A
\\sim S2B \\sim F2B \\sim C51B \\sim F1B \\sim F3B \\sim O1B \\sim O3B \\sim
O2B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O6B \\sim F5B \\sim C52B \\sim F6B \\sim F4B \\sim S3B \\sim O5B \\sim O4B
\\sim O6A \\sim F5A \\sim C52A \\sim F6A \\sim F4A \\sim S3A \\sim O4A \\sim
O5A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C60 \\sim C59 \\sim C64 \\sim F8 \\sim C61 \\sim C63 \\sim C62: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
P1A \\sim S1A \\sim C50A \\sim N1A \\sim C8A \\sim C9A \\sim C10A \\sim C11A
\\sim C12A \\sim C13A \\sim S1B \\sim C50B \\sim N1B \\sim C8B \\sim C9B \\sim
C10B \\sim C11B \\sim C12B \\sim C13B \\sim P1B: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
4. Same fragment restrains
{S1B, C50B, N1B, P1B, C8B, C9B, C10B, C11B, C12B, C13B} sigma for 1-2: 0.02,
1-3: 0.02
as
{S1A, C50A, N1A, P1A, C8A, C9A, C10A, C11A, C12A, C13A}
{F2B, F1B, F3B, C51B, S2B, O1B, O3B, O2B} sigma for 1-2: 0.02, 1-3: 0.02
{F5A, F6A, F4A, C52A, S3A, O5A, O6A, O4A} sigma for 1-2: 0.02, 1-3: 0.02
{F5B, F6B, F4B, C52B, S3B, O5B, O6B, O4B} sigma for 1-2: 0.02, 1-3: 0.02
as
{F2A, F1A, F3A, C51A, S2A, O2A, O1A, O3A}
5. Others
 Sof(F5B)=Sof(F6B)=Sof(F4B)=Sof(C52B)=Sof(S3B)=Sof(O5B)=Sof(O6B)=Sof(O4B)=1-
 FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=Sof(C52A)=Sof(S3A)=Sof(O5A)=Sof(O6A)=Sof(O4A)=
 FVAR(1)
 Sof(S1B)=Sof(C50B)=Sof(N1B)=Sof(P1B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=
 Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=1-FVAR(2)
 Sof(S1A)=Sof(C50A)=Sof(N1A)=Sof(P1A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=FVAR(2)
 Sof(F2B)=Sof(F1B)=Sof(F3B)=Sof(C51B)=Sof(S2B)=Sof(O1B)=Sof(O3B)=Sof(O2B)=1-
 FVAR(3)
 Sof(F2A)=Sof(F1A)=Sof(F3A)=Sof(C51A)=Sof(S2A)=Sof(O2A)=Sof(O1A)=Sof(O3A)=
 FVAR(3)
 Fixed Sof: C59(0.5) C60(0.5) H60(0.5) C61(0.5) H61(0.5) C62(0.5) H62(0.5)
 C63(0.5) H63(0.5) C64(0.5) H64(0.5) F8(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C37(H37), C43(H43),
 C45(H45), C15(H15), C19(H19), C49(H49), C25(H25), C41(H41), C16(H16), C39(H39),
  C33(H33), C18(H18), C27(H27), C40(H40), C46(H46), C17(H17), C42(H42),
 C35(H35), C21(H21), C7(H7), C31(H31), C34(H34), C6(H6), C22(H22), C28(H28),
 C36(H36), C48(H48), C3(H3), C24(H24), C23(H23), C4(H4), C30(H30), C5(H5),
 C47(H47), C29(H29), C58(H58), C54(H54), C57(H57), C55(H55), C60(H60), C61(H61),
  C62(H62), C63(H63), C64(H64), C56(H56), C9B(H9B), C10B(H10B), C11B(H11B),
 C12B(H12B), C13B(H13B)
6.b Fitted hexagon refined as free rotating group:
 C59(C60,C61,C62,C63,C64)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P3 P 0.63369(8) 0.27380(5) 0.24117(5) 0.0215(2) Uani 1 1 d . . . . .
P2 P 0.55004(8) 0.38674(5) 0.32138(5) 0.0227(2) Uani 1 1 d . . . . .
S1A S 0.5924(2) 0.10905(10) 0.47982(11) 0.0467(6) Uani 0.746(5) 1 d D U P A 1
C50A C 0.6015(6) 0.1755(4) 0.4456(4) 0.0322(17) Uani 0.746(5) 1 d D U P A 1
N1A N 0.6064(4) 0.2249(3) 0.4192(3) 0.0324(12) Uani 0.746(5) 1 d D U P A 1
P1A P 0.6765(3) 0.2846(2) 0.39452(19) 0.0229(7) Uani 0.746(5) 1 d D U P A 1
C8A C 0.7998(4) 0.2545(3) 0.3816(3) 0.0275(12) Uani 0.746(5) 1 d D U P A 1
C9A C 0.8301(5) 0.1956(3) 0.4081(3) 0.0330(13) Uani 0.746(5) 1 d D U P A 1
H9A H 0.7855 0.1707 0.4312 0.040 Uiso 0.746(5) 1 calc R . P A 1
C10A C 0.9271(5) 0.1753(3) 0.3994(4) 0.0421(16) Uani 0.746(5) 1 d D U P A 1
H10A H 0.9481 0.1370 0.4183 0.050 Uiso 0.746(5) 1 calc R . P A 1
C11A C 0.9916(7) 0.2091(5) 0.3646(5) 0.048(2) Uani 0.746(5) 1 d D U P A 1
H11A H 1.0555 0.1935 0.3577 0.058 Uiso 0.746(5) 1 calc R . P A 1
C12A C 0.9618(6) 0.2707(4) 0.3371(4) 0.0402(17) Uani 0.746(5) 1 d D U P A 1
H12A H 1.0069 0.2952 0.3138 0.048 Uiso 0.746(5) 1 calc R . P A 1
C13A C 0.8649(6) 0.2918(3) 0.3464(4) 0.0308(15) Uani 0.746(5) 1 d D U P A 1
H13A H 0.8439 0.3307 0.3293 0.037 Uiso 0.746(5) 1 calc R . P A 1
F2A F 0.3463(7) 0.0525(3) 0.4364(4) 0.0683(19) Uani 0.718(4) 1 d D U P B 1
F1A F 0.3871(5) 0.0654(3) 0.3315(3) 0.0782(18) Uani 0.718(4) 1 d D U P B 1
F3A F 0.2332(5) 0.0403(3) 0.3513(4) 0.097(2) Uani 0.718(4) 1 d D U P B 1
C51A C 0.3144(7) 0.0752(4) 0.3756(5) 0.0608(18) Uani 0.718(4) 1 d D U P B 1
S2A S 0.28435(17) 0.15677(10) 0.37881(12) 0.0505(6) Uani 0.718(4) 1 d D U P B 1
O2A O 0.3813(6) 0.1850(3) 0.3873(5) 0.067(2) Uani 0.718(4) 1 d D U P B 1
O1A O 0.2309(6) 0.1689(4) 0.3135(4) 0.076(2) Uani 0.718(4) 1 d D U P B 1
O3A O 0.2249(9) 0.1641(7) 0.4350(6) 0.082(3) Uani 0.718(4) 1 d D U P B 1
F2B F 0.3017(14) 0.0551(7) 0.2995(8) 0.101(4) Uani 0.282(4) 1 d D U P B 2
F1B F 0.2163(13) 0.1401(7) 0.2881(7) 0.071(4) Uani 0.282(4) 1 d D U P B 2
F3B F 0.1594(12) 0.0656(9) 0.3496(9) 0.112(5) Uani 0.282(4) 1 d D U P B 2
C51B C 0.2465(12) 0.0958(7) 0.3331(8) 0.072(3) Uani 0.282(4) 1 d D U P B 2
S2B S 0.3144(6) 0.1249(3) 0.4063(4) 0.0771(18) Uani 0.282(4) 1 d D U P B 2
O1B O 0.3899(13) 0.1625(9) 0.3774(12) 0.078(5) Uani 0.282(4) 1 d D U P B 2
O3B O 0.2388(18) 0.1609(14) 0.4430(13) 0.067(5) Uani 0.282(4) 1 d D U P B 2
O2B O 0.351(2) 0.0741(8) 0.4427(11) 0.074(5) Uani 0.282(4) 1 d D U P B 2
F5A F 1.2184(7) 0.4575(7) 0.3397(8) 0.062(3) Uani 0.548(4) 1 d D U P C 1
F6A F 1.1160(7) 0.4061(6) 0.4010(5) 0.116(3) Uani 0.548(4) 1 d D U P C 1
F4A F 1.1515(10) 0.3688(5) 0.3024(7) 0.105(4) Uani 0.548(4) 1 d D U P C 1
C52A C 1.1345(7) 0.4251(6) 0.3379(7) 0.076(2) Uani 0.548(4) 1 d D U P C 1
S3A S 1.0311(2) 0.46205(18) 0.2956(2) 0.0733(11) Uani 0.548(4) 1 d D U P C 1
O5A O 1.0289(11) 0.5216(5) 0.3336(8) 0.101(4) Uani 0.548(4) 1 d D U P C 1
O6A O 0.9471(4) 0.4224(3) 0.3060(4) 0.0480(18) Uani 0.548(4) 1 d D U P C 1
O4A O 1.0581(8) 0.4752(7) 0.2310(5) 0.121(4) Uani 0.548(4) 1 d D U P C 1
C37 C 0.5073(3) 0.2834(2) 0.1228(2) 0.0285(9) Uani 1 1 d . . . . .
H37 H 0.5624 0.3008 0.1024 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4601(3) 0.3829(2) 0.3871(2) 0.0243(8) Uani 1 1 d . . . . .
C26 C 0.4797(4) 0.40232(19) 0.2406(2) 0.0281(9) Uani 1 1 d . . . . .
C43 C 0.6118(3) 0.1484(2) 0.2800(2) 0.0307(9) Uani 1 1 d . . . . .
H43 H 0.5454 0.1588 0.2876 0.037 Uiso 1 1 calc R . . . .
C20 C 0.6226(3) 0.4579(2) 0.3344(2) 0.0274(9) Uani 1 1 d . . . . .
C45 C 0.7508(3) 0.2736(2) 0.1280(2) 0.0290(9) Uani 1 1 d . . . . .
H45 H 0.7212 0.2348 0.1181 0.035 Uiso 1 1 calc R . . . .
C32 C 0.5145(3) 0.26638(19) 0.1923(2) 0.0256(8) Uani 1 1 d . . . . .
C15 C 0.4426(3) 0.4342(2) 0.4293(2) 0.0290(9) Uani 1 1 d . . . . .
H15 H 0.4802 0.4708 0.4255 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4033(3) 0.3282(2) 0.3933(2) 0.0296(9) Uani 1 1 d . . . . .
H19 H 0.4146 0.2938 0.3653 0.036 Uiso 1 1 calc R . . . .
C49 C 0.7682(4) 0.3653(2) 0.2001(3) 0.0332(10) Uani 1 1 d . . . . .
H49 H 0.7516 0.3876 0.2389 0.040 Uiso 1 1 calc R . . . .
C25 C 0.7248(4) 0.4591(2) 0.3511(2) 0.0319(10) Uani 1 1 d . . . . .
H25 H 0.7598 0.4216 0.3579 0.038 Uiso 1 1 calc R . . . .
C41 C 0.7438(4) 0.0712(2) 0.2798(2) 0.0353(10) Uani 1 1 d . . . . .
H41 H 0.7658 0.0302 0.2874 0.042 Uiso 1 1 calc R . . . .
C16 C 0.3693(4) 0.4308(2) 0.4767(2) 0.0340(10) Uani 1 1 d . . . . .
H16 H 0.3579 0.4649 0.5051 0.041 Uiso 1 1 calc R . . . .
C39 C 0.7770(3) 0.1774(2) 0.2462(2) 0.0297(9) Uani 1 1 d . . . . .
H39 H 0.8215 0.2075 0.2311 0.036 Uiso 1 1 calc R . . . .
C33 C 0.4307(3) 0.24162(19) 0.2229(2) 0.0292(9) Uani 1 1 d . . . . .
H33 H 0.4348 0.2310 0.2692 0.035 Uiso 1 1 calc R . . . .
C44 C 0.7227(3) 0.3075(2) 0.1856(2) 0.0261(8) Uani 1 1 d . . . . .
C2 C 0.6839(3) 0.3353(2) 0.4676(2) 0.0285(9) Uani 1 1 d . . . . .
C1 C 0.6213(3) 0.31626(19) 0.3188(2) 0.0237(8) Uani 1 1 d D . . . .
C38 C 0.6776(3) 0.1941(2) 0.2577(2) 0.0252(8) Uani 1 1 d . . . . .
C18 C 0.3302(3) 0.3253(2) 0.4410(2) 0.0335(10) Uani 1 1 d . . . . .
H18 H 0.2929 0.2887 0.4454 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3772(4) 0.3885(2) 0.2326(2) 0.0313(10) Uani 1 1 d . . . . .
H27 H 0.3445 0.3689 0.2677 0.038 Uiso 1 1 calc R . . . .
C40 C 0.8095(4) 0.1161(2) 0.2574(2) 0.0348(10) Uani 1 1 d . . . . .
H40 H 0.8756 0.1052 0.2499 0.042 Uiso 1 1 calc R . . . .
C46 C 0.8214(4) 0.2971(2) 0.0862(3) 0.0363(10) Uani 1 1 d . . . . .
H46 H 0.8406 0.2739 0.0486 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3124(4) 0.3763(2) 0.4822(2) 0.0353(10) Uani 1 1 d . . . . .
H17 H 0.2624 0.3743 0.5136 0.042 Uiso 1 1 calc R . . . .
C42 C 0.6455(4) 0.0873(2) 0.2909(2) 0.0362(11) Uani 1 1 d . . . . .
H42 H 0.6014 0.0569 0.3058 0.043 Uiso 1 1 calc R . . . .
C35 C 0.3360(4) 0.2483(2) 0.1144(3) 0.0391(12) Uani 1 1 d . . . . .
H35 H 0.2767 0.2411 0.0882 0.047 Uiso 1 1 calc R . . . .
C21 C 0.5703(4) 0.5151(2) 0.3240(2) 0.0313(9) Uani 1 1 d . . . . .
H21 H 0.5016 0.5150 0.3126 0.038 Uiso 1 1 calc R . . . .
C7 C 0.6029(4) 0.3361(2) 0.5095(2) 0.0326(10) Uani 1 1 d . . . . .
H7 H 0.5460 0.3122 0.4979 0.039 Uiso 1 1 calc R . . . .
C31 C 0.5286(4) 0.4324(2) 0.1884(2) 0.0347(10) Uani 1 1 d . . . . .
H31 H 0.5967 0.4421 0.1938 0.042 Uiso 1 1 calc R . . . .
C34 C 0.3417(4) 0.2328(2) 0.1842(3) 0.0344(10) Uani 1 1 d . . . . .
H34 H 0.2857 0.2166 0.2046 0.041 Uiso 1 1 calc R . . . .
C6 C 0.6065(4) 0.3722(3) 0.5683(2) 0.0410(12) Uani 1 1 d . . . . .
H6 H 0.5520 0.3726 0.5962 0.049 Uiso 1 1 calc R . . . .
C22 C 0.6219(4) 0.5711(2) 0.3311(3) 0.0359(10) Uani 1 1 d . . . . .
H22 H 0.5877 0.6089 0.3246 0.043 Uiso 1 1 calc R . . . .
C28 C 0.3248(4) 0.4042(2) 0.1716(3) 0.0404(12) Uani 1 1 d . . . . .
H28 H 0.2566 0.3951 0.1662 0.048 Uiso 1 1 calc R . . . .
C36 C 0.4174(4) 0.2741(2) 0.0843(2) 0.0360(11) Uani 1 1 d . . . . .
H36 H 0.4125 0.2854 0.0382 0.043 Uiso 1 1 calc R . . . .
C48 C 0.8382(4) 0.3897(2) 0.1569(3) 0.0442(13) Uani 1 1 d . . . . .
H48 H 0.8674 0.4287 0.1663 0.053 Uiso 1 1 calc R . . . .
C3 C 0.7703(4) 0.3698(2) 0.4860(3) 0.0347(10) Uani 1 1 d . . . . .
H3 H 0.8255 0.3687 0.4587 0.042 Uiso 1 1 calc R . . . .
C24 C 0.7759(4) 0.5162(2) 0.3579(3) 0.0380(11) Uani 1 1 d . . . . .
H24 H 0.8446 0.5168 0.3694 0.046 Uiso 1 1 calc R . . . .
C23 C 0.7238(4) 0.5716(2) 0.3476(3) 0.0418(12) Uani 1 1 d . . . . .
H23 H 0.7577 0.6097 0.3519 0.050 Uiso 1 1 calc R . . . .
C4 C 0.7728(4) 0.4059(3) 0.5458(3) 0.0446(12) Uani 1 1 d . . . . .
H4 H 0.8301 0.4289 0.5586 0.054 Uiso 1 1 calc R . . . .
C30 C 0.4732(5) 0.4476(2) 0.1276(2) 0.0445(13) Uani 1 1 d . . . . .
H30 H 0.5047 0.4678 0.0923 0.053 Uiso 1 1 calc R . . . .
C5 C 0.6912(4) 0.4077(3) 0.5859(3) 0.0449(13) Uani 1 1 d . . . . .
H5 H 0.6927 0.4329 0.6249 0.054 Uiso 1 1 calc R . . . .
C47 C 0.8645(4) 0.3560(3) 0.1001(3) 0.0458(13) Uani 1 1 d . . . . .
H47 H 0.9109 0.3725 0.0710 0.055 Uiso 1 1 calc R . . . .
C29 C 0.3717(5) 0.4330(2) 0.1195(3) 0.0457(14) Uani 1 1 d . . . . .
H29 H 0.3358 0.4427 0.0786 0.055 Uiso 1 1 calc R . . . .
C58 C 1.0792(5) 0.2595(5) 0.0467(4) 0.071(2) Uani 1 1 d . . . . .
H58 H 1.0929 0.2918 0.0164 0.085 Uiso 1 1 calc R . . . .
C54 C 1.0549(6) 0.2180(6) 0.1625(4) 0.082(3) Uani 1 1 d . . . . .
H54 H 1.0517 0.2233 0.2097 0.099 Uiso 1 1 calc R . . . .
C57 C 1.0581(5) 0.2004(5) 0.0251(4) 0.079(3) Uani 1 1 d . . . . .
H57 H 1.0572 0.1925 -0.0218 0.095 Uiso 1 1 calc R . . . .
C55 C 1.0373(6) 0.1625(5) 0.1325(7) 0.093(3) Uani 1 1 d . . . . .
H55 H 1.0232 0.1285 0.1603 0.112 Uiso 1 1 calc R . . . .
F7 F 1.1019(6) 0.3244(5) 0.1413(6) 0.211(5) Uani 1 1 d . . . . .
C53 C 1.0789(5) 0.2687(5) 0.1188(6) 0.094(3) Uani 1 1 d . . . . .
C59 C 0.938(3) -0.0132(11) 0.4450(16) 0.079(6) Uani 0.5 1 d . U P D -1
C60 C 1.019(2) 0.0270(11) 0.4359(17) 0.084(7) Uani 0.5 1 d G U P D -1
H60 H 1.0330 0.0402 0.3920 0.101 Uiso 0.5 1 calc R . P D -1
C61 C 1.078(2) 0.0474(11) 0.4924(18) 0.083(7) Uani 0.5 1 d G U P D -1
H61 H 1.1318 0.0743 0.4863 0.099 Uiso 0.5 1 calc R . P D -1
C62 C 1.057(2) 0.0277(11) 0.5581(18) 0.080(6) Uani 0.5 1 d G U P D -1
H62 H 1.0963 0.0414 0.5959 0.096 Uiso 0.5 1 calc R . P D -1
C63 C 0.976(2) -0.0125(10) 0.5672(16) 0.065(5) Uani 0.5 1 d G U P D -1
H63 H 0.9619 -0.0257 0.6111 0.078 Uiso 0.5 1 calc R . P D -1
C64 C 0.917(2) -0.0329(10) 0.5106(16) 0.081(6) Uani 0.5 1 d G U P D -1
H64 H 0.8631 -0.0598 0.5167 0.097 Uiso 0.5 1 calc R . P D -1
C56 C 1.0386(6) 0.1532(6) 0.0661(7) 0.098(3) Uani 1 1 d . . . . .
H56 H 1.0258 0.1134 0.0479 0.118 Uiso 1 1 calc R . . . .
F8 F 0.8885(14) -0.0364(9) 0.3964(9) 0.177(7) Uani 0.5 1 d . U P D -1
F5B F 1.2146(9) 0.4597(9) 0.3282(10) 0.071(4) Uani 0.452(4) 1 d D U P C 2
F6B F 1.1517(10) 0.3678(5) 0.3416(7) 0.080(3) Uani 0.452(4) 1 d D U P C 2
F4B F 1.0901(9) 0.4273(6) 0.2570(5) 0.108(3) Uani 0.452(4) 1 d D U P C 2
C52B C 1.1295(9) 0.4282(7) 0.3241(7) 0.079(3) Uani 0.452(4) 1 d D U P C 2
S3B S 1.0433(3) 0.4555(2) 0.3837(3) 0.0816(14) Uani 0.452(4) 1 d D U P C 2
O5B O 1.1000(9) 0.4484(7) 0.4467(6) 0.105(4) Uani 0.452(4) 1 d D U P C 2
O6B O 0.9570(7) 0.4144(5) 0.3722(8) 0.095(4) Uani 0.452(4) 1 d D U P C 2
O4B O 1.0269(13) 0.5174(6) 0.3682(9) 0.095(5) Uani 0.452(4) 1 d D U P C 2
S1B S 1.0028(6) 0.2438(5) 0.3510(5) 0.065(2) Uani 0.254(5) 1 d D U P A 2
C50B C 0.8968(13) 0.2750(12) 0.3598(14) 0.038(4) Uani 0.254(5) 1 d D U P A 2
N1B N 0.8180(9) 0.2949(7) 0.3722(8) 0.028(3) Uani 0.254(5) 1 d D U P A 2
P1B P 0.6994(8) 0.2871(7) 0.3870(6) 0.032(3) Uani 0.254(5) 1 d D U P A 2
C8B C 0.6793(10) 0.2087(6) 0.4182(8) 0.025(3) Uani 0.254(5) 1 d D U P A 2
C9B C 0.7610(11) 0.1682(6) 0.4322(9) 0.036(4) Uani 0.254(5) 1 d D U P A 2
H9B H 0.8261 0.1808 0.4236 0.043 Uiso 0.254(5) 1 calc R . P A 2
C10B C 0.7434(13) 0.1092(7) 0.4590(10) 0.040(4) Uani 0.254(5) 1 d D U P A 2
H10B H 0.7972 0.0819 0.4676 0.048 Uiso 0.254(5) 1 calc R . P A 2
C11B C 0.6519(15) 0.0907(8) 0.4727(9) 0.037(4) Uani 0.254(5) 1 d D U P A 2
H11B H 0.6423 0.0513 0.4918 0.044 Uiso 0.254(5) 1 calc R . P A 2
C12B C 0.5650(13) 0.1321(9) 0.4578(12) 0.042(4) Uani 0.254(5) 1 d D U P A 2
H12B H 0.5003 0.1190 0.4665 0.050 Uiso 0.254(5) 1 calc R . P A 2
C13B C 0.5821(13) 0.1912(10) 0.4306(15) 0.036(5) Uani 0.254(5) 1 d D U P A 2
H13B H 0.5288 0.2186 0.4208 0.044 Uiso 0.254(5) 1 calc R . 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
P3 C32 1.814(4) . ?
P3 C44 1.797(4) . ?
P3 C1 1.778(4) . ?
P3 C38 1.818(4) . ?
P2 C14 1.802(4) . ?
P2 C26 1.818(4) . ?
P2 C20 1.807(4) . ?
P2 C1 1.777(4) . ?
S1A C50A 1.571(8) . ?
C50A N1A 1.175(10) . ?
N1A P1A 1.663(7) . ?
P1A C8A 1.793(7) . ?
P1A C2 1.786(6) . ?
P1A C1 1.748(5) . ?
C8A C9A 1.407(8) . ?
C8A C13A 1.384(10) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.381(9) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.333(13) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.464(11) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.387(11) . ?
C13A H13A 0.9300 . ?
F2A C51A 1.329(10) . ?
F1A C51A 1.344(9) . ?
F3A C51A 1.374(10) . ?
C51A S2A 1.784(8) . ?
S2A O2A 1.425(7) . ?
S2A O1A 1.448(8) . ?
S2A O3A 1.394(9) . ?
F2B C51B 1.330(15) . ?
F1B C51B 1.335(15) . ?
F3B C51B 1.378(16) . ?
C51B S2B 1.760(13) . ?
S2B O1B 1.424(13) . ?
S2B O3B 1.479(14) . ?
S2B O2B 1.369(13) . ?
F5A C52A 1.312(10) . ?
F6A C52A 1.329(13) . ?
F4A C52A 1.408(14) . ?
C52A S3A 1.753(10) . ?
S3A O5A 1.469(10) . ?
S3A O6A 1.425(6) . ?
S3A O4A 1.357(10) . ?
C37 H37 0.9300 . ?
C37 C32 1.400(6) . ?
C37 C36 1.392(6) . ?
C14 C15 1.394(6) . ?
C14 C19 1.397(6) . ?
C26 C27 1.396(7) . ?
C26 C31 1.392(6) . ?
C43 H43 0.9300 . ?
C43 C38 1.394(6) . ?
C43 C42 1.389(6) . ?
C20 C25 1.383(6) . ?
C20 C21 1.411(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.401(6) . ?
C45 C46 1.372(7) . ?
C32 C33 1.395(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.383(6) . ?
C49 H49 0.9300 . ?
C49 C44 1.393(6) . ?
C49 C48 1.389(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.395(7) . ?
C41 H41 0.9300 . ?
C41 C40 1.381(7) . ?
C41 C42 1.381(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.400(6) . ?
C39 C40 1.389(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(6) . ?
C2 C7 1.387(7) . ?
C2 C3 1.395(7) . ?
C2 P1B 1.897(16) . ?
C1 P1B 1.756(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.378(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(6) . ?
C40 H40 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.400(7) . ?
C17 H17 0.9300 . ?
C42 H42 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.397(7) . ?
C35 C36 1.374(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.401(7) . ?
C34 H34 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.386(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(8) . ?
C36 H36 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.380(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.378(7) . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.372(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(9) . ?
C5 H5 0.9300 . ?
C47 H47 0.9300 . ?
C29 H29 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.350(13) . ?
C58 C53 1.419(13) . ?
C54 H54 0.9300 . ?
C54 C55 1.333(14) . ?
C54 C53 1.422(14) . ?
C57 H57 0.9300 . ?
C57 C56 1.317(14) . ?
C55 H55 0.9300 . ?
C55 C56 1.311(14) . ?
F7 C53 1.295(11) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C59 F8 1.23(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C56 H56 0.9300 . ?
F5B C52B 1.316(12) . ?
F6B C52B 1.359(14) . ?
F4B C52B 1.384(14) . ?
C52B S3B 1.773(12) . ?
S3B O5B 1.415(11) . ?
S3B O6B 1.451(9) . ?
S3B O4B 1.366(12) . ?
S1B C50B 1.578(15) . ?
C50B N1B 1.168(16) . ?
N1B P1B 1.629(14) . ?
P1B C8B 1.802(14) . ?
C8B C9B 1.403(15) . ?
C8B C13B 1.380(17) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.385(15) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.321(18) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.469(17) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.389(18) . ?
C13B H13B 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
C32 P3 C38 106.02(19) . . ?
C44 P3 C32 107.7(2) . . ?
C44 P3 C38 105.3(2) . . ?
C1 P3 C32 111.93(19) . . ?
C1 P3 C44 113.8(2) . . ?
C1 P3 C38 111.54(19) . . ?
C14 P2 C26 107.0(2) . . ?
C14 P2 C20 108.0(2) . . ?
C20 P2 C26 102.4(2) . . ?
C1 P2 C14 110.95(19) . . ?
C1 P2 C26 112.40(19) . . ?
C1 P2 C20 115.4(2) . . ?
N1A C50A S1A 178.5(7) . . ?
C50A N1A P1A 148.9(6) . . ?
N1A P1A C8A 107.4(4) . . ?
N1A P1A C2 103.8(3) . . ?
N1A P1A C1 108.7(3) . . ?
C2 P1A C8A 108.5(3) . . ?
C1 P1A C8A 111.5(3) . . ?
C1 P1A C2 116.3(3) . . ?
C9A C8A P1A 120.9(5) . . ?
C13A C8A P1A 117.8(5) . . ?
C13A C8A C9A 121.3(6) . . ?
C8A C9A H9A 120.5 . . ?
C10A C9A C8A 119.0(6) . . ?
C10A C9A H9A 120.5 . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A C9A 121.7(7) . . ?
C11A C10A H10A 119.2 . . ?
C10A C11A H11A 119.9 . . ?
C10A C11A C12A 120.1(7) . . ?
C12A C11A H11A 119.9 . . ?
C11A C12A H12A 120.7 . . ?
C13A C12A C11A 118.5(7) . . ?
C13A C12A H12A 120.7 . . ?
C8A C13A C12A 119.4(7) . . ?
C8A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
F2A C51A F1A 107.8(8) . . ?
F2A C51A F3A 108.6(7) . . ?
F2A C51A S2A 112.5(6) . . ?
F1A C51A F3A 106.1(7) . . ?
F1A C51A S2A 110.1(6) . . ?
F3A C51A S2A 111.4(6) . . ?
O2A S2A C51A 102.2(4) . . ?
O2A S2A O1A 115.2(5) . . ?
O1A S2A C51A 104.1(5) . . ?
O3A S2A C51A 105.9(7) . . ?
O3A S2A O2A 114.2(7) . . ?
O3A S2A O1A 113.4(7) . . ?
F2B C51B F1B 106.9(13) . . ?
F2B C51B F3B 107.8(13) . . ?
F2B C51B S2B 110.8(11) . . ?
F1B C51B F3B 104.8(13) . . ?
F1B C51B S2B 114.0(11) . . ?
F3B C51B S2B 112.2(11) . . ?
O1B S2B C51B 102.7(10) . . ?
O1B S2B O3B 114.4(12) . . ?
O3B S2B C51B 104.0(10) . . ?
O2B S2B C51B 107.1(10) . . ?
O2B S2B O1B 114.2(12) . . ?
O2B S2B O3B 113.0(13) . . ?
F5A C52A F6A 109.6(11) . . ?
F5A C52A F4A 107.6(11) . . ?
F5A C52A S3A 115.0(9) . . ?
F6A C52A F4A 103.8(10) . . ?
F6A C52A S3A 113.1(8) . . ?
F4A C52A S3A 107.0(9) . . ?
O5A S3A C52A 100.7(7) . . ?
O6A S3A C52A 105.6(5) . . ?
O6A S3A O5A 113.8(7) . . ?
O4A S3A C52A 106.8(7) . . ?
O4A S3A O5A 107.7(8) . . ?
O4A S3A O6A 120.2(6) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C32 119.8(4) . . ?
C15 C14 P2 121.5(3) . . ?
C15 C14 C19 119.6(4) . . ?
C19 C14 P2 118.8(3) . . ?
C27 C26 P2 120.9(3) . . ?
C31 C26 P2 118.5(4) . . ?
C31 C26 C27 120.4(4) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C38 119.8(4) . . ?
C25 C20 P2 124.1(3) . . ?
C25 C20 C21 119.3(4) . . ?
C21 C20 P2 116.5(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C46 C45 C44 120.5(4) . . ?
C37 C32 P3 119.9(3) . . ?
C33 C32 P3 120.3(3) . . ?
C33 C32 C37 119.7(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C44 120.4(5) . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C45 C44 P3 119.3(3) . . ?
C49 C44 P3 121.6(3) . . ?
C49 C44 C45 119.1(4) . . ?
C7 C2 P1A 117.7(4) . . ?
C7 C2 C3 119.9(4) . . ?
C7 C2 P1B 128.0(5) . . ?
C3 C2 P1A 122.2(4) . . ?
C3 C2 P1B 111.9(5) . . ?
P2 C1 P3 121.8(2) . . ?
P1A C1 P3 118.0(3) . . ?
P1A C1 P2 120.2(3) . . ?
P1B C1 P3 112.7(6) . . ?
P1B C1 P2 124.9(6) . . ?
C43 C38 P3 120.3(3) . . ?
C43 C38 C39 119.3(4) . . ?
C39 C38 P3 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.4 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(5) . . ?
C47 C46 H46 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.7 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 H7 119.9 . . ?
C26 C31 H31 120.7 . . ?
C26 C31 C30 118.7(5) . . ?
C30 C31 H31 120.7 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.1(5) . . ?
C5 C6 H6 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 119.9 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 119.9(5) . . ?
C47 C48 H48 120.0 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.2 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 119.9 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
C28 C29 C30 119.8(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C57 C58 H58 122.4 . . ?
C57 C58 C53 115.2(8) . . ?
C53 C58 H58 122.4 . . ?
C55 C54 H54 121.6 . . ?
C55 C54 C53 116.7(9) . . ?
C53 C54 H54 121.6 . . ?
C58 C57 H57 117.8 . . ?
C56 C57 C58 124.5(9) . . ?
C56 C57 H57 117.8 . . ?
C54 C55 H55 118.1 . . ?
C56 C55 C54 123.8(11) . . ?
C56 C55 H55 118.1 . . ?
C58 C53 C54 120.0(8) . . ?
F7 C53 C58 116.7(12) . . ?
F7 C53 C54 123.3(12) . . ?
C60 C59 C64 120.0 . . ?
F8 C59 C60 122.4(17) . . ?
F8 C59 C64 117.4(17) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C57 C56 H56 120.1 . . ?
C55 C56 C57 119.8(12) . . ?
C55 C56 H56 120.1 . . ?
F5B C52B F6B 107.0(12) . . ?
F5B C52B F4B 110.2(12) . . ?
F5B C52B S3B 112.3(11) . . ?
F6B C52B F4B 106.8(11) . . ?
F6B C52B S3B 106.6(10) . . ?
F4B C52B S3B 113.5(9) . . ?
O5B S3B C52B 101.5(7) . . ?
O5B S3B O6B 116.8(8) . . ?
O6B S3B C52B 103.7(7) . . ?
O4B S3B C52B 105.8(8) . . ?
O4B S3B O5B 111.5(9) . . ?
O4B S3B O6B 115.5(9) . . ?
N1B C50B S1B 173(3) . . ?
C50B N1B P1B 152.8(18) . . ?
C1 P1B C2 110.5(7) . . ?
C1 P1B C8B 119.4(9) . . ?
N1B P1B C2 103.9(9) . . ?
N1B P1B C1 111.7(8) . . ?
N1B P1B C8B 108.5(8) . . ?
C8B P1B C2 101.3(7) . . ?
C9B C8B P1B 120.4(10) . . ?
C13B C8B P1B 117.8(11) . . ?
C13B C8B C9B 121.7(11) . . ?
C8B C9B H9B 120.5 . . ?
C10B C9B C8B 119.0(12) . . ?
C10B C9B H9B 120.5 . . ?
C9B C10B H10B 119.2 . . ?
C11B C10B C9B 121.5(12) . . ?
C11B C10B H10B 119.2 . . ?
C10B C11B H11B 119.8 . . ?
C10B C11B C12B 120.4(12) . . ?
C12B C11B H11B 119.8 . . ?
C11B C12B H12B 120.8 . . ?
C13B C12B C11B 118.4(13) . . ?
C13B C12B H12B 120.8 . . ?
C8B C13B C12B 119.0(14) . . ?
C8B C13B H13B 120.5 . . ?
C12B C13B H13B 120.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.033
_oxdiff_exptl_absorpt_empirical_full_min 0.807
####################################################################### 
# 
# 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_5OTfC
_database_code_depnum_ccdc_archive 'CCDC 1518258'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H10 F3 N2 O2 S, C F3 O3 S'
_chemical_formula_sum            'C9 H10 F6 N2 O5 S2'
_chemical_formula_weight         404.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C216 H240 F144 N48 O120 S48 '
_chemical_oxdiff_usercomment     MY241
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.6628(5)
_cell_length_b                   10.00738(16)
_cell_length_c                   40.5816(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.008(2)
_cell_angle_gamma                90
_cell_volume                     9139.0(3)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    13420
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      76.3430
_cell_measurement_theta_min      3.8800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.099
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -6 2 0.1312
-1 6 -2 0.1312
-9 0 -15 0.0367
9 0 15 0.0367
-12 0 23 0.0238
12 0 -23 0.0148
5 6 8 0.1227
-5 -6 -8 0.1227

_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.039
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9999 -6.0000 1.9963 0.0025 0.8555 -0.3654
-0.9999 6.0000 -1.9963 -0.0025 -0.8555 0.3654
-8.9997 0.0001 -14.9989 -0.1362 0.2655 0.9372
8.9997 -0.0001 14.9989 0.1362 -0.2655 -0.9372
-12.0005 -0.0002 22.9978 -1.0044 -0.0618 -0.1990
12.0005 0.0002 -22.9978 1.0044 0.0618 0.1990
5.0000 5.9999 8.0029 0.0882 -1.0325 -0.2594
-5.0000 -5.9999 -8.0029 -0.0882 1.0325 0.2594

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            23429
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.658
_diffrn_reflns_theta_min         3.888
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -28.00   0.50    3.00    --  -38.50 -57.00-120.00   66
  2  ω   -111.00 -16.00   0.50    3.00    --  -38.50 -38.00-180.00  190
  3  ω     24.00  90.00   0.50    3.00    --   42.75-125.00  30.00  132
  4  ω     77.00 118.00   0.50   12.00    --  111.00-125.00 120.00   82
  5  ω     54.00 100.00   0.50   12.00    --  111.00 -94.00 120.00   92
  6  ω     38.00 116.00   0.50   12.00    --  111.00 -30.00  30.00  156
  7  ω     70.00 134.00   0.50   12.00    --  111.00 -45.00 -30.00  128
  8  ω    121.00 173.00   0.50   12.00    --  111.00  30.00 -30.00  104
  9  ω    132.00 159.00   0.50   12.00    --  111.00  77.00  30.00   54
 10  ω    105.00 131.00   0.50   12.00    --  111.00  77.00  30.00   52
 11  ω    103.00 141.00   0.50   12.00    --  111.00 125.00 120.00   76
 12  ω     40.00 135.00   0.50   12.00    --  111.00 -45.00-150.00  190
 13  ω     80.00 119.00   0.50   12.00    --  111.00-125.00-120.00   78
 14  ω     43.00  98.00   0.50   12.00    --  111.00-125.00-150.00  110
 15  ω     30.00  91.00   0.50   12.00    --  111.00 -94.00  30.00  122
 16  ω    -93.00 -56.00   0.50    3.00    --  -38.50 125.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0470226000
_diffrn_orient_matrix_UB_12      0.0010465000
_diffrn_orient_matrix_UB_13      -0.0191369000
_diffrn_orient_matrix_UB_21      -0.0133839000
_diffrn_orient_matrix_UB_22      -0.1480382000
_diffrn_orient_matrix_UB_23      -0.0096724000
_diffrn_orient_matrix_UB_31      -0.0479880000
_diffrn_orient_matrix_UB_32      0.0416931000
_diffrn_orient_matrix_UB_33      -0.0336917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8435
_reflns_number_total             9425
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9425
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.028
_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)+(0.1059P)²+16.3115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S2D \\sim F4D \\sim F5D \\sim F6D \\sim O5D \\sim C9D: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{S2C, F6C, F5C, F4C, O5C, C9C} sigma for 1-2: 0.02, 1-3: 0.02
as
{S2D, F4D, F5D, F6D, O5D, C9D}
4. Others
 Sof(S2D)=Sof(F4D)=Sof(F5D)=Sof(F6D)=Sof(O5D)=Sof(C9D)=1-FVAR(1)
 Sof(S2C)=Sof(F6C)=Sof(F5C)=Sof(F4C)=Sof(O5C)=Sof(C9C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C2C(H2C), C4C(H4C), C5C(H5C), C1A(H1A), C2A(H2A), C4A(H4A),
 C5A(H5A), C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B)
5.b Idealised Me refined as rotating group:
 C6C(H6CB,H6CC,H6CA), C7C(H7CA,H7CB,H7CC), C6A(H6AA,H6AB,H6AC), C7A(H7AB,H7AC,
 H7AA), C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1C S 0.61303(3) 0.76396(6) 0.53597(2) 0.02405(16) Uani 1 1 d . . . . .
F1C F 0.72670(9) 0.7737(3) 0.54923(6) 0.0564(6) Uani 1 1 d . . . . .
F2C F 0.68108(8) 0.6627(2) 0.50281(5) 0.0446(4) Uani 1 1 d . . . . .
F3C F 0.67813(9) 0.8778(2) 0.50253(6) 0.0470(4) Uani 1 1 d . . . . .
O1C O 0.61425(9) 0.63852(19) 0.55235(5) 0.0318(4) Uani 1 1 d . . . . .
O2C O 0.61050(9) 0.88863(19) 0.55209(5) 0.0310(4) Uani 1 1 d . . . . .
N1C N 0.55887(10) 0.76136(18) 0.49790(5) 0.0200(4) Uani 1 1 d . . . . .
N2C N 0.43400(13) 0.7542(2) 0.40214(7) 0.0398(6) Uani 1 1 d . . . . .
C1C C 0.53484(11) 0.6410(2) 0.48372(6) 0.0225(5) Uani 1 1 d . . . . .
H1C H 0.5485 0.5621 0.4956 0.027 Uiso 1 1 calc R . . . .
C2C C 0.49189(12) 0.6364(2) 0.45288(6) 0.0252(5) Uani 1 1 d . . . . .
H2C H 0.4751 0.5547 0.4441 0.030 Uiso 1 1 calc R . . . .
C3C C 0.47199(13) 0.7563(2) 0.43357(7) 0.0266(5) Uani 1 1 d . . . . .
C4C C 0.49693(11) 0.8791(2) 0.44965(6) 0.0242(5) Uani 1 1 d . . . . .
H4C H 0.4841 0.9596 0.4383 0.029 Uiso 1 1 calc R . . . .
C5C C 0.53875(11) 0.8797(2) 0.48099(6) 0.0218(4) Uani 1 1 d . . . . .
H5C H 0.5541 0.9604 0.4912 0.026 Uiso 1 1 calc R . . . .
C6C C 0.40933(19) 0.6283(4) 0.38481(10) 0.0594(11) Uani 1 1 d . . . . .
H6CB H 0.3885 0.6456 0.3609 0.089 Uiso 1 1 calc GR . . . .
H6CC H 0.3824 0.5910 0.3958 0.089 Uiso 1 1 calc GR . . . .
H6CA H 0.4411 0.5663 0.3865 0.089 Uiso 1 1 calc GR . . . .
C7C C 0.41947(17) 0.8777(4) 0.38125(8) 0.0491(8) Uani 1 1 d . . . . .
H7CA H 0.4013 0.9409 0.3927 0.074 Uiso 1 1 calc GR . . . .
H7CB H 0.3924 0.8571 0.3588 0.074 Uiso 1 1 calc GR . . . .
H7CC H 0.4552 0.9154 0.3787 0.074 Uiso 1 1 calc GR . . . .
C8C C 0.67951(13) 0.7692(3) 0.52146(9) 0.0353(6) Uani 1 1 d . . . . .
S1A S 0.94444(3) 0.74033(5) 0.19803(2) 0.02095(15) Uani 1 1 d . . . . .
F1A F 1.05548(8) 0.7533(2) 0.20372(6) 0.0485(5) Uani 1 1 d . . . . .
F2A F 1.00323(8) 0.64790(19) 0.15825(5) 0.0423(4) Uani 1 1 d . . . . .
F3A F 0.99919(8) 0.86259(19) 0.16002(5) 0.0417(4) Uani 1 1 d . . . . .
O1A O 0.94952(8) 0.6123(2) 0.21376(5) 0.0310(4) Uani 1 1 d . . . . .
O2A O 0.94501(8) 0.86187(19) 0.21599(5) 0.0288(4) Uani 1 1 d . . . . .
N1A N 0.88435(9) 0.73910(18) 0.16321(5) 0.0186(4) Uani 1 1 d . . . . .
N2A N 0.73184(12) 0.7350(2) 0.08061(7) 0.0350(6) Uani 1 1 d . . . . .
C1A C 0.86414(10) 0.6193(2) 0.14628(6) 0.0205(4) Uani 1 1 d . . . . .
H1A H 0.8852 0.5409 0.1539 0.025 Uiso 1 1 calc R . . . .
C2A C 0.81458(11) 0.6160(2) 0.11903(6) 0.0238(5) Uani 1 1 d . . . . .
H2A H 0.8020 0.5354 0.1078 0.029 Uiso 1 1 calc R . . . .
C3A C 0.78064(12) 0.7355(2) 0.10693(7) 0.0256(5) Uani 1 1 d . . . . .
C4A C 0.80409(11) 0.8571(2) 0.12474(7) 0.0260(5) Uani 1 1 d . . . . .
H4A H 0.7841 0.9371 0.1175 0.031 Uiso 1 1 calc R . . . .
C5A C 0.85405(10) 0.8575(2) 0.15151(6) 0.0218(4) Uani 1 1 d . . . . .
H5A H 0.8687 0.9377 0.1624 0.026 Uiso 1 1 calc R . . . .
C6A C 0.70983(15) 0.6125(3) 0.06080(9) 0.0449(8) Uani 1 1 d . . . . .
H6AA H 0.7398 0.5778 0.0517 0.067 Uiso 1 1 calc GR . . . .
H6AB H 0.6746 0.6325 0.0421 0.067 Uiso 1 1 calc GR . . . .
H6AC H 0.7008 0.5471 0.0757 0.067 Uiso 1 1 calc GR . . . .
C7A C 0.69906(15) 0.8596(3) 0.06843(11) 0.0541(10) Uani 1 1 d . . . . .
H7AB H 0.6619 0.8392 0.0512 0.081 Uiso 1 1 calc GR . . . .
H7AC H 0.7222 0.9164 0.0585 0.081 Uiso 1 1 calc GR . . . .
H7AA H 0.6917 0.9044 0.0876 0.081 Uiso 1 1 calc GR . . . .
C8A C 1.00478(13) 0.7517(3) 0.17846(9) 0.0306(6) Uani 1 1 d . . . . .
S1B S 0.78289(3) 0.75681(5) 0.36008(2) 0.02086(15) Uani 1 1 d . . . . .
F1B F 0.89639(8) 0.75430(19) 0.37222(5) 0.0421(5) Uani 1 1 d . . . . .
F2B F 0.84814(7) 0.65046(18) 0.32545(5) 0.0372(4) Uani 1 1 d . . . . .
F3B F 0.84922(7) 0.86587(17) 0.32663(5) 0.0372(4) Uani 1 1 d . . . . .
O1B O 0.78333(8) 0.63243(19) 0.37675(5) 0.0290(4) Uani 1 1 d . . . . .
O2B O 0.78308(8) 0.88346(19) 0.37578(5) 0.0275(4) Uani 1 1 d . . . . .
N1B N 0.72709(9) 0.75418(18) 0.32244(6) 0.0195(4) Uani 1 1 d . . . . .
N2B N 0.57906(10) 0.7440(2) 0.23690(6) 0.0247(5) Uani 1 1 d . . . . .
C1B C 0.70641(10) 0.6329(2) 0.30703(6) 0.0205(4) Uani 1 1 d . . . . .
H1B H 0.7260 0.5544 0.3162 0.025 Uiso 1 1 calc R . . . .
C2B C 0.65823(10) 0.6279(2) 0.27881(6) 0.0211(4) Uani 1 1 d . . . . .
H2B H 0.6447 0.5456 0.2688 0.025 Uiso 1 1 calc R . . . .
C3B C 0.62726(11) 0.7473(2) 0.26388(6) 0.0197(5) Uani 1 1 d . . . . .
C4B C 0.65206(11) 0.8705(2) 0.27999(6) 0.0214(4) Uani 1 1 d . . . . .
H4B H 0.6346 0.9509 0.2707 0.026 Uiso 1 1 calc R . . . .
C5B C 0.70018(11) 0.8719(2) 0.30841(6) 0.0212(4) Uani 1 1 d . . . . .
H5B H 0.7153 0.9530 0.3186 0.025 Uiso 1 1 calc R . . . .
C6B C 0.55457(12) 0.6172(3) 0.22014(7) 0.0310(5) Uani 1 1 d . . . . .
H6BA H 0.5810 0.5802 0.2087 0.047 Uiso 1 1 calc GR . . . .
H6BB H 0.5164 0.6332 0.2034 0.047 Uiso 1 1 calc GR . . . .
H6BC H 0.5503 0.5556 0.2373 0.047 Uiso 1 1 calc GR . . . .
C7B C 0.55328(14) 0.8683(3) 0.21922(8) 0.0411(7) Uani 1 1 d . . . . .
H7BA H 0.5415 0.9247 0.2351 0.062 Uiso 1 1 calc GR . . . .
H7BB H 0.5192 0.8474 0.1998 0.062 Uiso 1 1 calc GR . . . .
H7BC H 0.5823 0.9137 0.2112 0.062 Uiso 1 1 calc GR . . . .
C8B C 0.84858(13) 0.7567(3) 0.34481(8) 0.0289(6) Uani 1 1 d . . . . .
O3C O 0.41736(11) 0.8313(2) 0.50336(5) 0.0398(5) Uani 1 1 d . . . . .
O4C O 0.39391(10) 0.6077(2) 0.51677(6) 0.0404(5) Uani 1 1 d . . . . .
S2C S 0.42812(3) 0.72799(7) 0.52845(2) 0.0265(2) Uani 0.922(3) 1 d D . P A 1
F6C F 0.40470(13) 0.7097(2) 0.58763(6) 0.0444(5) Uani 0.922(3) 1 d D . P A 1
F5C F 0.33883(11) 0.8117(3) 0.54760(7) 0.0674(8) Uani 0.922(3) 1 d D . P A 1
F4C F 0.42144(16) 0.9065(2) 0.57407(7) 0.0708(9) Uani 0.922(3) 1 d D . P A 1
O5C O 0.48894(11) 0.7017(4) 0.54746(7) 0.0539(7) Uani 0.922(3) 1 d D . P A 1
C9C C 0.39600(15) 0.7915(3) 0.56086(8) 0.0335(6) Uani 0.922(3) 1 d D . P A 1
S2D S 0.3937(4) 0.7445(6) 0.52734(17) 0.015(2) Uiso 0.078(3) 1 d D U P A 2
F4D F 0.4562(12) 0.8651(19) 0.5844(6) 0.067(9) Uiso 0.078(3) 1 d D U P A 2
F5D F 0.4969(7) 0.692(2) 0.5722(5) 0.047(6) Uiso 0.078(3) 1 d D U P A 2
F6D F 0.4227(8) 0.676(2) 0.5920(4) 0.020(5) Uiso 0.078(3) 1 d D U P A 2
O5D O 0.3395(8) 0.803(3) 0.5299(7) 0.042(7) Uiso 0.078(3) 1 d D U P A 2
C9D C 0.4448(8) 0.7442(19) 0.5710(4) 0.026(5) Uiso 0.078(3) 1 d D U P A 2
S2B S 0.59951(3) 0.74845(5) 0.36221(2) 0.02553(16) Uani 1 1 d . . . . .
F4B F 0.65056(11) 0.5834(2) 0.41301(5) 0.0562(5) Uani 1 1 d . . . . .
F5B F 0.60795(11) 0.75202(18) 0.42839(5) 0.0464(5) Uani 1 1 d . . . . .
F6B F 0.55512(12) 0.5908(2) 0.39915(6) 0.0660(7) Uani 1 1 d . . . . .
O3B O 0.65776(10) 0.8086(2) 0.37032(6) 0.0395(5) Uani 1 1 d . . . . .
O4B O 0.55247(10) 0.8433(2) 0.35750(6) 0.0458(6) Uani 1 1 d . . . . .
O5B O 0.58893(9) 0.6415(2) 0.33734(5) 0.0350(4) Uani 1 1 d . . . . .
C9B C 0.60329(15) 0.6647(3) 0.40254(8) 0.0392(6) Uani 1 1 d . . . . .
S2A S 0.72141(3) 0.74354(5) 0.19245(2) 0.02468(16) Uani 1 1 d . . . . .
F4A F 0.78891(10) 0.6270(2) 0.24901(5) 0.0511(5) Uani 1 1 d . . . . .
F5A F 0.83260(8) 0.7823(2) 0.22904(6) 0.0500(5) Uani 1 1 d . . . . .
F6A F 0.77030(8) 0.8321(2) 0.25601(5) 0.0531(5) Uani 1 1 d . . . . .
O3A O 0.74308(12) 0.6516(2) 0.17216(5) 0.0444(5) Uani 1 1 d . . . . .
O4A O 0.71817(9) 0.87912(19) 0.18059(7) 0.0453(6) Uani 1 1 d . . . . .
O5A O 0.67053(11) 0.6993(3) 0.20157(6) 0.0523(7) Uani 1 1 d . . . . .
C9A C 0.78075(14) 0.7464(3) 0.23380(8) 0.0328(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
S1C O1C 1.4166(19) . ?
S1C O2C 1.4185(19) . ?
S1C N1C 1.675(2) . ?
S1C C8C 1.843(3) . ?
F1C C8C 1.319(4) . ?
F2C C8C 1.315(4) . ?
F3C C8C 1.325(4) . ?
N1C C1C 1.379(3) . ?
N1C C5C 1.377(3) . ?
N2C C3C 1.314(4) . ?
N2C C6C 1.472(4) . ?
N2C C7C 1.478(4) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.347(3) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.431(3) . ?
C3C C4C 1.430(3) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.349(3) . ?
C5C H5C 0.9300 . ?
C6C H6CB 0.9600 . ?
C6C H6CC 0.9600 . ?
C6C H6CA 0.9600 . ?
C7C H7CA 0.9600 . ?
C7C H7CB 0.9600 . ?
C7C H7CC 0.9600 . ?
S1A O1A 1.4194(19) . ?
S1A O2A 1.4159(18) . ?
S1A N1A 1.666(2) . ?
S1A C8A 1.839(3) . ?
F1A C8A 1.315(4) . ?
F2A C8A 1.317(3) . ?
F3A C8A 1.322(3) . ?
N1A C1A 1.391(3) . ?
N1A C5A 1.390(3) . ?
N2A C3A 1.308(4) . ?
N2A C6A 1.470(4) . ?
N2A C7A 1.471(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.341(3) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.439(3) . ?
C3A C4A 1.437(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.335(3) . ?
C5A H5A 0.9300 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7A H7AA 0.9600 . ?
S1B O1B 1.4150(19) . ?
S1B O2B 1.4180(18) . ?
S1B N1B 1.682(2) . ?
S1B C8B 1.843(3) . ?
F1B C8B 1.319(4) . ?
F2B C8B 1.320(3) . ?
F3B C8B 1.321(3) . ?
N1B C1B 1.383(3) . ?
N1B C5B 1.376(3) . ?
N2B C3B 1.315(3) . ?
N2B C6B 1.471(3) . ?
N2B C7B 1.471(3) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.344(3) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.434(3) . ?
C3B C4B 1.433(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.347(3) . ?
C5B H5B 0.9300 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
O3C S2C 1.418(2) . ?
O3C S2D 1.533(7) . ?
O4C S2C 1.446(2) . ?
O4C S2D 1.434(7) . ?
S2C O5C 1.431(3) . ?
S2C C9C 1.825(3) . ?
F6C C9C 1.325(4) . ?
F5C C9C 1.308(4) . ?
F4C C9C 1.332(4) . ?
S2D O5D 1.443(17) . ?
S2D C9D 1.811(15) . ?
F4D C9D 1.319(17) . ?
F5D C9D 1.327(17) . ?
F6D C9D 1.316(17) . ?
S2B O3B 1.446(2) . ?
S2B O4B 1.430(2) . ?
S2B O5B 1.439(2) . ?
S2B C9B 1.817(3) . ?
F4B C9B 1.341(4) . ?
F5B C9B 1.344(3) . ?
F6B C9B 1.329(4) . ?
S2A O3A 1.431(2) . ?
S2A O4A 1.434(2) . ?
S2A O5A 1.435(2) . ?
S2A C9A 1.825(3) . ?
F4A C9A 1.331(3) . ?
F5A C9A 1.349(3) . ?
F6A C9A 1.322(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
O1C S1C O2C 124.10(13) . . ?
O1C S1C N1C 108.53(11) . . ?
O1C S1C C8C 106.22(13) . . ?
O2C S1C N1C 108.04(10) . . ?
O2C S1C C8C 106.51(13) . . ?
N1C S1C C8C 101.02(13) . . ?
C1C N1C S1C 119.84(16) . . ?
C5C N1C S1C 119.62(16) . . ?
C5C N1C C1C 120.5(2) . . ?
C3C N2C C6C 121.9(3) . . ?
C3C N2C C7C 120.7(2) . . ?
C6C N2C C7C 117.0(3) . . ?
N1C C1C H1C 119.6 . . ?
C2C C1C N1C 120.9(2) . . ?
C2C C1C H1C 119.6 . . ?
C1C C2C H2C 119.8 . . ?
C1C C2C C3C 120.4(2) . . ?
C3C C2C H2C 119.8 . . ?
N2C C3C C2C 121.9(2) . . ?
N2C C3C C4C 121.3(2) . . ?
C4C C3C C2C 116.8(2) . . ?
C3C C4C H4C 119.6 . . ?
C5C C4C C3C 120.9(2) . . ?
C5C C4C H4C 119.6 . . ?
N1C C5C H5C 119.8 . . ?
C4C C5C N1C 120.4(2) . . ?
C4C C5C H5C 119.8 . . ?
N2C C6C H6CB 109.5 . . ?
N2C C6C H6CC 109.5 . . ?
N2C C6C H6CA 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
H6CB C6C H6CA 109.5 . . ?
H6CC C6C H6CA 109.5 . . ?
N2C C7C H7CA 109.5 . . ?
N2C C7C H7CB 109.5 . . ?
N2C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
F1C C8C S1C 108.0(2) . . ?
F1C C8C F3C 109.3(3) . . ?
F2C C8C S1C 109.9(2) . . ?
F2C C8C F1C 110.6(3) . . ?
F2C C8C F3C 109.3(3) . . ?
F3C C8C S1C 109.7(2) . . ?
O1A S1A N1A 107.82(10) . . ?
O1A S1A C8A 106.31(12) . . ?
O2A S1A O1A 123.90(13) . . ?
O2A S1A N1A 108.21(10) . . ?
O2A S1A C8A 106.51(12) . . ?
N1A S1A C8A 101.95(13) . . ?
C1A N1A S1A 119.88(16) . . ?
C5A N1A S1A 119.88(16) . . ?
C5A N1A C1A 120.2(2) . . ?
C3A N2A C6A 121.6(2) . . ?
C3A N2A C7A 120.8(2) . . ?
C6A N2A C7A 117.5(3) . . ?
N1A C1A H1A 119.7 . . ?
C2A C1A N1A 120.5(2) . . ?
C2A C1A H1A 119.7 . . ?
C1A C2A H2A 119.5 . . ?
C1A C2A C3A 121.0(2) . . ?
C3A C2A H2A 119.5 . . ?
N2A C3A C2A 122.3(2) . . ?
N2A C3A C4A 121.3(2) . . ?
C4A C3A C2A 116.4(2) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A C3A 121.2(2) . . ?
C5A C4A H4A 119.4 . . ?
N1A C5A H5A 119.7 . . ?
C4A C5A N1A 120.6(2) . . ?
C4A C5A H5A 119.7 . . ?
N2A C6A H6AA 109.5 . . ?
N2A C6A H6AB 109.5 . . ?
N2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N2A C7A H7AB 109.5 . . ?
N2A C7A H7AC 109.5 . . ?
N2A C7A H7AA 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
H7AB C7A H7AA 109.5 . . ?
H7AC C7A H7AA 109.5 . . ?
F1A C8A S1A 107.9(2) . . ?
F1A C8A F2A 109.8(2) . . ?
F1A C8A F3A 109.8(2) . . ?
F2A C8A S1A 110.13(19) . . ?
F2A C8A F3A 109.3(3) . . ?
F3A C8A S1A 109.95(19) . . ?
O1B S1B O2B 124.96(13) . . ?
O1B S1B N1B 107.93(10) . . ?
O1B S1B C8B 106.12(12) . . ?
O2B S1B N1B 108.33(10) . . ?
O2B S1B C8B 105.43(12) . . ?
N1B S1B C8B 101.62(12) . . ?
C1B N1B S1B 119.53(15) . . ?
C5B N1B S1B 119.68(16) . . ?
C5B N1B C1B 120.7(2) . . ?
C3B N2B C6B 121.5(2) . . ?
C3B N2B C7B 120.5(2) . . ?
C7B N2B C6B 117.3(2) . . ?
N1B C1B H1B 119.8 . . ?
C2B C1B N1B 120.4(2) . . ?
C2B C1B H1B 119.8 . . ?
C1B C2B H2B 119.4 . . ?
C1B C2B C3B 121.1(2) . . ?
C3B C2B H2B 119.4 . . ?
N2B C3B C2B 122.0(2) . . ?
N2B C3B C4B 121.9(2) . . ?
C4B C3B C2B 116.1(2) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B C3B 121.2(2) . . ?
C5B C4B H4B 119.4 . . ?
N1B C5B H5B 119.8 . . ?
C4B C5B N1B 120.4(2) . . ?
C4B C5B H5B 119.8 . . ?
N2B C6B H6BA 109.5 . . ?
N2B C6B H6BB 109.5 . . ?
N2B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N2B C7B H7BA 109.5 . . ?
N2B C7B H7BB 109.5 . . ?
N2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
F1B C8B S1B 108.0(2) . . ?
F1B C8B F2B 109.5(2) . . ?
F1B C8B F3B 109.3(2) . . ?
F2B C8B S1B 110.40(18) . . ?
F2B C8B F3B 109.5(3) . . ?
F3B C8B S1B 110.09(18) . . ?
O3C S2C O4C 114.43(14) . . ?
O3C S2C O5C 116.63(17) . . ?
O3C S2C C9C 103.95(14) . . ?
O4C S2C C9C 102.16(14) . . ?
O5C S2C O4C 113.05(17) . . ?
O5C S2C C9C 104.42(16) . . ?
F6C C9C S2C 112.5(2) . . ?
F6C C9C F4C 105.5(3) . . ?
F5C C9C S2C 111.5(2) . . ?
F5C C9C F6C 108.1(3) . . ?
F5C C9C F4C 108.3(3) . . ?
F4C C9C S2C 110.7(2) . . ?
O3C S2D C9D 111.0(7) . . ?
O4C S2D O3C 108.4(5) . . ?
O4C S2D O5D 119.5(14) . . ?
O4C S2D C9D 103.2(7) . . ?
O5D S2D O3C 108.9(13) . . ?
O5D S2D C9D 105.5(12) . . ?
F4D C9D S2D 113.1(14) . . ?
F4D C9D F5D 106.2(16) . . ?
F5D C9D S2D 111.5(14) . . ?
F6D C9D S2D 110.8(13) . . ?
F6D C9D F4D 106.3(16) . . ?
F6D C9D F5D 108.7(15) . . ?
O3B S2B C9B 102.07(14) . . ?
O4B S2B O3B 113.71(14) . . ?
O4B S2B O5B 116.15(13) . . ?
O4B S2B C9B 104.24(15) . . ?
O5B S2B O3B 114.61(13) . . ?
O5B S2B C9B 103.76(13) . . ?
F4B C9B S2B 111.7(2) . . ?
F4B C9B F5B 106.7(3) . . ?
F5B C9B S2B 111.9(2) . . ?
F6B C9B S2B 111.2(2) . . ?
F6B C9B F4B 107.5(3) . . ?
F6B C9B F5B 107.7(2) . . ?
O3A S2A O4A 113.98(14) . . ?
O3A S2A O5A 115.38(16) . . ?
O3A S2A C9A 103.20(14) . . ?
O4A S2A O5A 114.62(17) . . ?
O4A S2A C9A 103.90(13) . . ?
O5A S2A C9A 103.65(14) . . ?
F4A C9A S2A 111.9(2) . . ?
F4A C9A F5A 107.3(2) . . ?
F5A C9A S2A 110.4(2) . . ?
F6A C9A S2A 112.6(2) . . ?
F6A C9A F4A 107.3(3) . . ?
F6A C9A F5A 107.1(2) . . ?

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
S1C N1C C1C C2C -178.96(19) . . . . ?
S1C N1C C5C C4C 177.23(19) . . . . ?
O1C S1C N1C C1C -16.1(2) . . . . ?
O1C S1C N1C C5C 163.96(19) . . . . ?
O1C S1C C8C F1C -67.7(2) . . . . ?
O1C S1C C8C F2C 53.0(2) . . . . ?
O1C S1C C8C F3C 173.24(19) . . . . ?
O2C S1C N1C C1C -153.1(2) . . . . ?
O2C S1C N1C C5C 27.0(2) . . . . ?
O2C S1C C8C F1C 66.3(2) . . . . ?
O2C S1C C8C F2C -173.0(2) . . . . ?
O2C S1C C8C F3C -52.7(2) . . . . ?
N1C S1C C8C F1C 179.1(2) . . . . ?
N1C S1C C8C F2C -60.2(2) . . . . ?
N1C S1C C8C F3C 60.1(2) . . . . ?
N1C C1C C2C C3C 2.4(4) . . . . ?
N2C C3C C4C C5C -175.7(3) . . . . ?
C1C N1C C5C C4C -2.7(4) . . . . ?
C1C C2C C3C N2C 174.0(3) . . . . ?
C1C C2C C3C C4C -4.0(4) . . . . ?
C2C C3C C4C C5C 2.3(4) . . . . ?
C3C C4C C5C N1C 1.0(4) . . . . ?
C5C N1C C1C C2C 1.0(4) . . . . ?
C6C N2C C3C C2C 0.2(5) . . . . ?
C6C N2C C3C C4C 178.1(3) . . . . ?
C7C N2C C3C C2C -172.9(3) . . . . ?
C7C N2C C3C C4C 5.0(5) . . . . ?
C8C S1C N1C C1C 95.3(2) . . . . ?
C8C S1C N1C C5C -84.6(2) . . . . ?
S1A N1A C1A C2A 177.47(19) . . . . ?
S1A N1A C5A C4A -176.5(2) . . . . ?
O1A S1A N1A C1A -26.4(2) . . . . ?
O1A S1A N1A C5A 152.64(19) . . . . ?
O1A S1A C8A F1A -67.1(2) . . . . ?
O1A S1A C8A F2A 52.7(2) . . . . ?
O1A S1A C8A F3A 173.22(18) . . . . ?
O2A S1A N1A C1A -162.61(18) . . . . ?
O2A S1A N1A C5A 16.4(2) . . . . ?
O2A S1A C8A F1A 66.7(2) . . . . ?
O2A S1A C8A F2A -173.46(19) . . . . ?
O2A S1A C8A F3A -52.9(2) . . . . ?
N1A S1A C8A F1A -179.93(17) . . . . ?
N1A S1A C8A F2A -60.1(2) . . . . ?
N1A S1A C8A F3A 60.4(2) . . . . ?
N1A C1A C2A C3A -0.9(4) . . . . ?
N2A C3A C4A C5A -179.7(3) . . . . ?
C1A N1A C5A C4A 2.5(4) . . . . ?
C1A C2A C3A N2A -179.4(3) . . . . ?
C1A C2A C3A C4A 2.3(4) . . . . ?
C2A C3A C4A C5A -1.3(4) . . . . ?
C3A C4A C5A N1A -1.0(4) . . . . ?
C5A N1A C1A C2A -1.5(3) . . . . ?
C6A N2A C3A C2A -2.5(5) . . . . ?
C6A N2A C3A C4A 175.8(3) . . . . ?
C7A N2A C3A C2A -178.5(3) . . . . ?
C7A N2A C3A C4A -0.3(5) . . . . ?
C8A S1A N1A C1A 85.3(2) . . . . ?
C8A S1A N1A C5A -95.7(2) . . . . ?
S1B N1B C1B C2B 173.52(18) . . . . ?
S1B N1B C5B C4B -174.03(19) . . . . ?
O1B S1B N1B C1B -23.7(2) . . . . ?
O1B S1B N1B C5B 152.4(2) . . . . ?
O1B S1B C8B F1B -65.3(2) . . . . ?
O1B S1B C8B F2B 54.5(2) . . . . ?
O1B S1B C8B F3B 175.44(18) . . . . ?
O2B S1B N1B C1B -161.59(19) . . . . ?
O2B S1B N1B C5B 14.5(2) . . . . ?
O2B S1B C8B F1B 69.04(19) . . . . ?
O2B S1B C8B F2B -171.21(18) . . . . ?
O2B S1B C8B F3B -50.3(2) . . . . ?
N1B S1B C8B F1B -178.01(17) . . . . ?
N1B S1B C8B F2B -58.3(2) . . . . ?
N1B S1B C8B F3B 62.7(2) . . . . ?
N1B C1B C2B C3B 0.3(4) . . . . ?
N2B C3B C4B C5B 177.5(2) . . . . ?
C1B N1B C5B C4B 2.0(4) . . . . ?
C1B C2B C3B N2B -178.0(2) . . . . ?
C1B C2B C3B C4B 2.3(4) . . . . ?
C2B C3B C4B C5B -2.8(4) . . . . ?
C3B C4B C5B N1B 0.7(4) . . . . ?
C5B N1B C1B C2B -2.6(4) . . . . ?
C6B N2B C3B C2B -0.9(4) . . . . ?
C6B N2B C3B C4B 178.8(2) . . . . ?
C7B N2B C3B C2B -171.3(3) . . . . ?
C7B N2B C3B C4B 8.5(4) . . . . ?
C8B S1B N1B C1B 87.7(2) . . . . ?
C8B S1B N1B C5B -96.2(2) . . . . ?
O3C S2C C9C F6C -176.7(2) . . . . ?
O3C S2C C9C F5C 61.6(3) . . . . ?
O3C S2C C9C F4C -59.0(3) . . . . ?
O3C S2D C9D F4D 57.0(17) . . . . ?
O3C S2D C9D F5D -62.6(16) . . . . ?
O3C S2D C9D F6D 176.3(13) . . . . ?
O4C S2C C9C F6C 64.0(3) . . . . ?
O4C S2C C9C F5C -57.7(3) . . . . ?
O4C S2C C9C F4C -178.3(3) . . . . ?
O4C S2D C9D F4D 173.0(15) . . . . ?
O4C S2D C9D F5D 53.4(16) . . . . ?
O4C S2D C9D F6D -67.7(15) . . . . ?
O5C S2C C9C F6C -54.0(3) . . . . ?
O5C S2C C9C F5C -175.6(3) . . . . ?
O5C S2C C9C F4C 63.7(3) . . . . ?
O5D S2D C9D F4D -61(2) . . . . ?
O5D S2D C9D F5D 179.6(19) . . . . ?
O5D S2D C9D F6D 58(2) . . . . ?
O3B S2B C9B F4B -53.6(2) . . . . ?
O3B S2B C9B F5B 66.0(3) . . . . ?
O3B S2B C9B F6B -173.6(2) . . . . ?
O4B S2B C9B F4B -172.1(2) . . . . ?
O4B S2B C9B F5B -52.6(3) . . . . ?
O4B S2B C9B F6B 67.8(2) . . . . ?
O5B S2B C9B F4B 65.8(2) . . . . ?
O5B S2B C9B F5B -174.6(2) . . . . ?
O5B S2B C9B F6B -54.2(2) . . . . ?
O3A S2A C9A F4A -62.2(2) . . . . ?
O3A S2A C9A F5A 57.2(2) . . . . ?
O3A S2A C9A F6A 176.9(2) . . . . ?
O4A S2A C9A F4A 178.6(2) . . . . ?
O4A S2A C9A F5A -62.0(2) . . . . ?
O4A S2A C9A F6A 57.7(3) . . . . ?
O5A S2A C9A F4A 58.5(3) . . . . ?
O5A S2A C9A F5A 177.9(2) . . . . ?
O5A S2A C9A F6A -62.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.504
####################################################################### 
# 
# 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_5OTfP
_database_code_depnum_ccdc_archive 'CCDC 1518259'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H10 F3 N2 O2 S, C F3 O3 S'
_chemical_formula_sum            'C9 H10 F6 N2 O5 S2'
_chemical_formula_weight         404.31
_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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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                   9.1678(3)
_cell_length_b                   10.6276(4)
_cell_length_c                   15.2706(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.576(2)
_cell_angle_gamma                90
_cell_volume                     1483.10(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.497
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0937 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8098.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.497
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2855
_reflns_number_total             3079
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.056
_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)+(0.0307P)²+1.0457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4), C1(H1)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S2 S 0.19579(4) 0.73813(3) 0.94958(2) 0.01427(10) Uani 1 1 d . . . . .
S1 S 0.33791(4) 0.65005(3) 0.26574(2) 0.01737(10) Uani 1 1 d . . . . .
F2 F 0.07807(11) 0.74799(9) 0.23005(7) 0.0274(2) Uani 1 1 d . . . . .
F1 F 0.12592(11) 0.58689(9) 0.15099(6) 0.0282(2) Uani 1 1 d . . . . .
F3 F 0.07734(11) 0.56108(10) 0.28541(7) 0.0308(2) Uani 1 1 d . . . . .
O5 O 0.14789(13) 0.61122(10) 0.93095(8) 0.0244(3) Uani 1 1 d . . . . .
O2 O 0.39803(13) 0.52832(10) 0.25514(8) 0.0248(3) Uani 1 1 d . . . . .
O1 O 0.39083(13) 0.76097(10) 0.22807(7) 0.0228(3) Uani 1 1 d . . . . .
O3 O 0.17626(13) 0.82328(10) 0.87579(7) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.15635(13) 0.79022(10) 1.03143(7) 0.0220(2) Uani 1 1 d . . . . .
N2 N 0.25939(14) 0.73549(11) 0.63295(8) 0.0152(3) Uani 1 1 d . . . . .
N1 N 0.32825(14) 0.67515(11) 0.37369(8) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.32513(16) 0.57437(13) 0.43106(10) 0.0162(3) Uani 1 1 d . . . . .
H5 H 0.3364 0.4912 0.4097 0.019 Uiso 1 1 calc R . . . .
C2 C 0.29822(16) 0.81963(13) 0.48983(10) 0.0155(3) Uani 1 1 d . . . . .
H2 H 0.2924 0.9039 0.5100 0.019 Uiso 1 1 calc R . . . .
C3 C 0.28723(15) 0.71716(13) 0.55034(9) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.30643(16) 0.59273(13) 0.51639(10) 0.0156(3) Uani 1 1 d . . . . .
H4 H 0.3059 0.5225 0.5549 0.019 Uiso 1 1 calc R . . . .
C1 C 0.31660(16) 0.79694(13) 0.40502(10) 0.0161(3) Uani 1 1 d . . . . .
H1 H 0.3217 0.8657 0.3656 0.019 Uiso 1 1 calc R . . . .
C6 C 0.24003(18) 0.86259(14) 0.66833(10) 0.0191(3) Uani 1 1 d . . . . .
H6A H 0.3163 0.9183 0.6489 0.029 Uiso 1 1 calc GR . . . .
H6B H 0.2473 0.8591 0.7327 0.029 Uiso 1 1 calc GR . . . .
H6C H 0.1436 0.8950 0.6470 0.029 Uiso 1 1 calc GR . . . .
C8 C 0.14065(18) 0.63639(15) 0.23038(10) 0.0211(3) Uani 1 1 d . . . . .
C7 C 0.23882(18) 0.62865(14) 0.69212(10) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.1683 0.5694 0.6634 0.031 Uiso 1 1 calc GR . . . .
H7B H 0.2018 0.6595 0.7466 0.031 Uiso 1 1 calc GR . . . .
H7C H 0.3327 0.5860 0.7057 0.031 Uiso 1 1 calc GR . . . .
C9 C 0.39387(19) 0.72175(18) 0.96544(12) 0.0294(4) Uani 1 1 d . . . . .
F4 F 0.45807(13) 0.83186(13) 0.98448(10) 0.0571(4) Uani 1 1 d . . . . .
F5 F 0.43267(13) 0.64310(13) 1.03096(8) 0.0476(3) Uani 1 1 d . . . . .
F6 F 0.44896(12) 0.67619(13) 0.89366(8) 0.0470(3) 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 O5 1.4399(11) . ?
S2 O3 1.4452(11) . ?
S2 O4 1.4393(11) . ?
S2 C9 1.8211(17) . ?
S1 O2 1.4206(11) . ?
S1 O1 1.4144(11) . ?
S1 N1 1.6791(13) . ?
S1 C8 1.8513(17) . ?
F2 C8 1.3174(18) . ?
F1 C8 1.3186(18) . ?
F3 C8 1.3272(18) . ?
N2 C3 1.3214(19) . ?
N2 C6 1.4708(18) . ?
N2 C7 1.4725(18) . ?
N1 C5 1.3855(18) . ?
N1 C1 1.3870(19) . ?
C5 H5 0.9500 . ?
C5 C4 1.342(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.437(2) . ?
C2 C1 1.341(2) . ?
C3 C4 1.436(2) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 F4 1.332(2) . ?
C9 F5 1.330(2) . ?
C9 F6 1.334(2) . ?

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
O5 S2 O3 114.56(7) . . ?
O5 S2 C9 102.82(8) . . ?
O3 S2 C9 102.93(8) . . ?
O4 S2 O5 115.98(7) . . ?
O4 S2 O3 114.34(7) . . ?
O4 S2 C9 103.78(8) . . ?
O2 S1 N1 107.93(7) . . ?
O2 S1 C8 105.91(7) . . ?
O1 S1 O2 124.32(7) . . ?
O1 S1 N1 108.28(7) . . ?
O1 S1 C8 107.79(7) . . ?
N1 S1 C8 99.90(7) . . ?
C3 N2 C6 121.61(12) . . ?
C3 N2 C7 121.07(12) . . ?
C6 N2 C7 117.24(12) . . ?
C5 N1 S1 120.22(10) . . ?
C5 N1 C1 119.82(12) . . ?
C1 N1 S1 119.89(10) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 N1 120.82(13) . . ?
C4 C5 H5 119.6 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.36(13) . . ?
N2 C3 C2 122.08(13) . . ?
N2 C3 C4 121.26(13) . . ?
C4 C3 C2 116.66(13) . . ?
C5 C4 C3 120.87(13) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C1 H1 119.3 . . ?
C2 C1 N1 121.33(13) . . ?
C2 C1 H1 119.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F2 C8 S1 110.21(11) . . ?
F2 C8 F1 110.06(13) . . ?
F2 C8 F3 109.46(13) . . ?
F1 C8 S1 108.99(11) . . ?
F1 C8 F3 108.89(13) . . ?
F3 C8 S1 109.21(11) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F4 C9 S2 111.33(13) . . ?
F4 C9 F6 107.98(16) . . ?
F5 C9 S2 111.35(13) . . ?
F5 C9 F4 107.52(15) . . ?
F5 C9 F6 107.09(15) . . ?
F6 C9 S2 111.37(12) . . ?

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
S1 N1 C5 C4 -174.99(11) . . . . ?
S1 N1 C1 C2 175.20(11) . . . . ?
O5 S2 C9 F4 -179.41(13) . . . . ?
O5 S2 C9 F5 -59.44(14) . . . . ?
O5 S2 C9 F6 60.02(15) . . . . ?
O2 S1 N1 C5 -22.57(13) . . . . ?
O2 S1 N1 C1 160.39(11) . . . . ?
O2 S1 C8 F2 -174.04(11) . . . . ?
O2 S1 C8 F1 -53.17(12) . . . . ?
O2 S1 C8 F3 65.68(12) . . . . ?
O1 S1 N1 C5 -159.53(11) . . . . ?
O1 S1 N1 C1 23.42(13) . . . . ?
O1 S1 C8 F2 -39.03(13) . . . . ?
O1 S1 C8 F1 81.85(11) . . . . ?
O1 S1 C8 F3 -159.31(11) . . . . ?
O3 S2 C9 F4 61.28(15) . . . . ?
O3 S2 C9 F5 -178.75(12) . . . . ?
O3 S2 C9 F6 -59.29(15) . . . . ?
O4 S2 C9 F4 -58.18(15) . . . . ?
O4 S2 C9 F5 61.79(14) . . . . ?
O4 S2 C9 F6 -178.75(13) . . . . ?
N2 C3 C4 C5 175.59(14) . . . . ?
N1 S1 C8 F2 73.95(11) . . . . ?
N1 S1 C8 F1 -165.18(10) . . . . ?
N1 S1 C8 F3 -46.33(12) . . . . ?
N1 C5 C4 C3 0.8(2) . . . . ?
C5 N1 C1 C2 -1.9(2) . . . . ?
C2 C3 C4 C5 -3.7(2) . . . . ?
C3 C2 C1 N1 -1.2(2) . . . . ?
C1 N1 C5 C4 2.1(2) . . . . ?
C1 C2 C3 N2 -175.40(14) . . . . ?
C1 C2 C3 C4 3.9(2) . . . . ?
C6 N2 C3 C2 -0.9(2) . . . . ?
C6 N2 C3 C4 179.81(13) . . . . ?
C8 S1 N1 C5 87.86(12) . . . . ?
C8 S1 N1 C1 -89.18(12) . . . . ?
C7 N2 C3 C2 175.84(13) . . . . ?
C7 N2 C3 C4 -3.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
