# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_17
_database_code_depnum_ccdc_archive 'CCDC 1569740'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-11 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         'C49 H40 Au Cl P3, C F3 O3 S, 3(C6 H4 F2)'
_chemical_formula_sum            'C68 H52 Au Cl F9 O3 P3 S'
_chemical_formula_weight         1445.48
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/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                   20.2596(8)
_cell_length_b                   15.5226(6)
_cell_length_c                   21.3905(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.787(2)
_cell_angle_gamma                90
_cell_volume                     6005.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.725
_exptl_transmission_factor_min   0.439
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.150
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9797
_reflns_number_total             13101
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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         1.215
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         13101
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.081
_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)+(0.0377P)²+6.0733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F9B-C64B
 1.47 with sigma of 0.005
 F5B-C52B = F5B-C56B
 2.26 with sigma of 0.01
 F8B-C63B
 1.47 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C55A \\sim C55B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C51A \\sim C51B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C52A \\sim C52B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C67A \\sim C66B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
F9A \\sim F9B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F8A \\sim F8B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C54A) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(F4A)
\\sim Ueq, Uanis(F5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C51B) \\sim Ueq, Uanis(C52B) \\sim Ueq, Uanis(C53B) \\sim Ueq,
Uanis(C54B) \\sim Ueq, Uanis(C55B) \\sim Ueq, Uanis(C56B) \\sim Ueq, Uanis(F4B)
\\sim Ueq, Uanis(F5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C57A) \\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(C60A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(F6A)
\\sim Ueq, Uanis(F7A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C57B) \\sim Ueq, Uanis(C58B) \\sim Ueq, Uanis(C59B) \\sim Ueq,
Uanis(C60B) \\sim Ueq, Uanis(C61B) \\sim Ueq, Uanis(C62B) \\sim Ueq, Uanis(F6B)
\\sim Ueq, Uanis(F7B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C63A) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C65A) \\sim Ueq,
Uanis(C66A) \\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(F8A)
\\sim Ueq, Uanis(F9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C63B) \\sim Ueq, Uanis(C64B) \\sim Ueq, Uanis(C65B) \\sim Ueq,
Uanis(C66B) \\sim Ueq, Uanis(C67B) \\sim Ueq, Uanis(C68B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(F8B) \\sim Ueq, Uanis(F9B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(F4B)=Sof(F5B)=Sof(C56B)=Sof(H56B)=Sof(C55B)=Sof(H55B)=Sof(C54B)=Sof(H54B)=
 Sof(C53B)=Sof(H53B)=Sof(C52B)=Sof(C51B)=1-FVAR(1)
 Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(C54A)=Sof(C55A)=
 Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(F4A)=Sof(F5A)=FVAR(1)
 Sof(C63B)=Sof(C64B)=Sof(C65B)=Sof(H65B)=Sof(C66B)=Sof(H66B)=Sof(C67B)=
 Sof(H67B)=Sof(C68B)=Sof(H68B)=Sof(F9B)=Sof(F8B)=1-FVAR(2)
 Sof(F8A)=Sof(F9A)=Sof(C63A)=Sof(C64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=
 Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=FVAR(2)
 Sof(C57B)=Sof(C58B)=Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60B)=Sof(C61B)=
 Sof(H61B)=Sof(C62B)=Sof(H62B)=Sof(F7B)=Sof(F6B)=1-FVAR(3)
 Sof(F7A)=Sof(F6A)=Sof(C57A)=Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=
 Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C51A(H51A), C52A(H52A), C55A(H55A), C56A(H56A), C59A(H59A),
 C60A(H60A), C61A(H61A), C62A(H62A), C65A(H65A), C66A(H66A), C67A(H67A),
 C68A(H68A), C59B(H59B), C60B(H60B), C61B(H61B), C62B(H62B), C56B(H56B),
 C55B(H55B), C54B(H54B), C53B(H53B), C65B(H65B), C66B(H66B), C67B(H67B),
 C68B(H68B)
5.b Fitted hexagon refined as free rotating group:
 C51A(C52A,C53A,C54A,C55A,C56A), C63A(C64A,C65A,C66A,C67A,C68A), C57B(C58B,
 C59B,C60B,C61B,C62B), C56B(C55B,C54B,C53B,C52B,C51B), C63B(C64B,C65B,C66B,C67B,
 C68B)
;
_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
Au1 Au 0.05382(2) 0.74866(2) 0.23498(2) 0.01757(6) Uani 1 1 d . . . . .
Cl1 Cl 0.02157(7) 0.67908(8) 0.13037(5) 0.0357(3) Uani 1 1 d . . . . .
S1 S 0.26361(6) 0.24550(6) 0.70005(5) 0.0181(2) Uani 1 1 d . . . . .
P1 P 0.08077(5) 0.82164(6) 0.33429(5) 0.0140(2) Uani 1 1 d . . . . .
P2 P 0.09649(5) 0.63941(6) 0.38932(5) 0.01217(19) Uani 1 1 d . . . . .
P3 P 0.12651(5) 0.78654(6) 0.49311(5) 0.01211(19) Uani 1 1 d . . . . .
F1 F 0.32037(16) 0.32871(16) 0.62814(14) 0.0406(7) Uani 1 1 d . . . . .
F2 F 0.31600(15) 0.19161(16) 0.61398(14) 0.0367(7) Uani 1 1 d . . . . .
F3 F 0.39781(15) 0.24830(16) 0.70858(15) 0.0368(7) Uani 1 1 d . . . . .
O1 O 0.28489(15) 0.31795(18) 0.74733(14) 0.0256(7) Uani 1 1 d . . . . .
O2 O 0.19208(17) 0.25196(17) 0.64095(16) 0.0291(7) Uani 1 1 d . . . . .
O3 O 0.28158(17) 0.16230(18) 0.73313(16) 0.0300(7) Uani 1 1 d . . . . .
C1 C 0.0989(2) 0.7515(2) 0.40663(19) 0.0122(7) Uani 1 1 d . . . . .
C2 C 0.0034(2) 0.8940(2) 0.31693(19) 0.0176(8) Uani 1 1 d . . . . .
C3 C -0.0063(3) 0.9655(3) 0.2732(2) 0.0313(11) Uani 1 1 d . . . . .
H3 H 0.0280 0.9755 0.2550 0.038 Uiso 1 1 calc R . . . .
C4 C -0.0645(3) 1.0207(3) 0.2566(2) 0.0398(13) Uani 1 1 d . . . . .
H4 H -0.0698 1.0693 0.2278 0.048 Uiso 1 1 calc R . . . .
C5 C -0.1158(3) 1.0060(3) 0.2818(2) 0.0372(12) Uani 1 1 d . . . . .
H5 H -0.1556 1.0451 0.2707 0.045 Uiso 1 1 calc R . . . .
C6 C -0.1090(2) 0.9346(3) 0.3229(2) 0.0275(10) Uani 1 1 d . . . . .
H6 H -0.1448 0.9235 0.3391 0.033 Uiso 1 1 calc R . . . .
C7 C -0.0492(2) 0.8788(2) 0.34043(19) 0.0199(9) Uani 1 1 d . . . . .
H7 H -0.0444 0.8299 0.3688 0.024 Uiso 1 1 calc R . . . .
C8 C 0.1601(2) 0.8926(3) 0.35473(19) 0.0221(9) Uani 1 1 d . . . . .
C9 C 0.2195(2) 0.8592(3) 0.3471(2) 0.0278(10) Uani 1 1 d . . . . .
H9 H 0.2166 0.8026 0.3291 0.033 Uiso 1 1 calc R . . . .
C10 C 0.2838(3) 0.9082(3) 0.3655(2) 0.0393(12) Uani 1 1 d . . . . .
H10 H 0.3251 0.8841 0.3619 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2866(3) 0.9918(4) 0.3889(2) 0.0481(15) Uani 1 1 d . . . . .
H11 H 0.3301 1.0252 0.4018 0.058 Uiso 1 1 calc R . . . .
C12 C 0.2266(3) 1.0267(4) 0.3937(3) 0.0525(16) Uani 1 1 d . . . . .
H12 H 0.2281 1.0848 0.4082 0.063 Uiso 1 1 calc R . . . .
C13 C 0.1643(3) 0.9775(3) 0.3776(2) 0.0354(12) Uani 1 1 d . . . . .
H13 H 0.1237 1.0019 0.3822 0.042 Uiso 1 1 calc R . . . .
C14 C 0.1342(2) 0.5748(2) 0.46843(18) 0.0142(8) Uani 1 1 d . . . . .
C15 C 0.2071(2) 0.5440(2) 0.49747(19) 0.0177(8) Uani 1 1 d . . . . .
H15 H 0.2376 0.5567 0.4755 0.021 Uiso 1 1 calc R . . . .
C16 C 0.2346(2) 0.4951(2) 0.5580(2) 0.0207(8) Uani 1 1 d . . . . .
H16 H 0.2842 0.4749 0.5775 0.025 Uiso 1 1 calc R . . . .
C17 C 0.1913(2) 0.4753(2) 0.5907(2) 0.0216(9) Uani 1 1 d . . . . .
H17 H 0.2109 0.4421 0.6325 0.026 Uiso 1 1 calc R . . . .
C18 C 0.1190(2) 0.5043(2) 0.56192(19) 0.0205(8) Uani 1 1 d . . . . .
H18 H 0.0888 0.4904 0.5839 0.025 Uiso 1 1 calc R . . . .
C19 C 0.0903(2) 0.5533(2) 0.50174(19) 0.0172(8) Uani 1 1 d . . . . .
H19 H 0.0405 0.5726 0.4826 0.021 Uiso 1 1 calc R . . . .
C20 C 0.1500(2) 0.6105(2) 0.34395(19) 0.0164(8) Uani 1 1 d . . . . .
C21 C 0.2232(2) 0.6401(3) 0.3689(2) 0.0220(9) Uani 1 1 d . . . . .
H21 H 0.2435 0.6771 0.4085 0.026 Uiso 1 1 calc R . . . .
C22 C 0.2655(2) 0.6156(3) 0.3364(2) 0.0314(11) Uani 1 1 d . . . . .
H22 H 0.3150 0.6355 0.3538 0.038 Uiso 1 1 calc R . . . .
C23 C 0.2359(3) 0.5623(3) 0.2786(2) 0.0369(12) Uani 1 1 d . . . . .
H23 H 0.2652 0.5458 0.2562 0.044 Uiso 1 1 calc R . . . .
C24 C 0.1646(3) 0.5330(3) 0.2531(2) 0.0329(11) Uani 1 1 d . . . . .
H24 H 0.1448 0.4964 0.2133 0.040 Uiso 1 1 calc R . . . .
C25 C 0.1214(2) 0.5565(3) 0.2854(2) 0.0234(9) Uani 1 1 d . . . . .
H25 H 0.0721 0.5358 0.2676 0.028 Uiso 1 1 calc R . . . .
C26 C 0.0048(2) 0.5949(2) 0.33830(18) 0.0137(7) Uani 1 1 d . . . . .
C27 C -0.0046(2) 0.5055(2) 0.33618(19) 0.0195(8) Uani 1 1 d . . . . .
H27 H 0.0367 0.4696 0.3622 0.023 Uiso 1 1 calc R . . . .
C28 C -0.0729(2) 0.4687(3) 0.2970(2) 0.0219(9) Uani 1 1 d . . . . .
H28 H -0.0786 0.4080 0.2964 0.026 Uiso 1 1 calc R . . . .
C29 C -0.1337(2) 0.5215(3) 0.2580(2) 0.0223(9) Uani 1 1 d . . . . .
H29 H -0.1809 0.4965 0.2303 0.027 Uiso 1 1 calc R . . . .
C30 C -0.1251(2) 0.6099(3) 0.2597(2) 0.0210(8) Uani 1 1 d . . . . .
H30 H -0.1666 0.6457 0.2337 0.025 Uiso 1 1 calc R . . . .
C31 C -0.0563(2) 0.6468(2) 0.29920(19) 0.0178(8) Uani 1 1 d . . . . .
H31 H -0.0506 0.7076 0.2996 0.021 Uiso 1 1 calc R . . . .
C32 C 0.2147(2) 0.7402(2) 0.5518(2) 0.0157(8) Uani 1 1 d . . . . .
C33 C 0.2721(2) 0.7507(2) 0.5333(2) 0.0175(8) Uani 1 1 d . . . . .
H33 H 0.2627 0.7771 0.4900 0.021 Uiso 1 1 calc R . . . .
C34 C 0.3428(2) 0.7224(3) 0.5781(2) 0.0260(9) Uani 1 1 d . . . . .
H34 H 0.3821 0.7303 0.5660 0.031 Uiso 1 1 calc R . . . .
C35 C 0.3557(2) 0.6829(3) 0.6402(2) 0.0296(10) Uani 1 1 d . . . . .
H35 H 0.4040 0.6627 0.6706 0.036 Uiso 1 1 calc R . . . .
C36 C 0.2992(2) 0.6723(3) 0.6588(2) 0.0270(10) Uani 1 1 d . . . . .
H36 H 0.3089 0.6454 0.7020 0.032 Uiso 1 1 calc R . . . .
C37 C 0.2282(2) 0.7007(2) 0.61498(19) 0.0178(8) Uani 1 1 d . . . . .
H37 H 0.1893 0.6933 0.6278 0.021 Uiso 1 1 calc R . . . .
C38 C 0.1416(2) 0.9019(2) 0.50611(18) 0.0147(8) Uani 1 1 d . . . . .
C39 C 0.2124(2) 0.9360(3) 0.5426(2) 0.0229(9) Uani 1 1 d . . . . .
H39 H 0.2542 0.8991 0.5586 0.027 Uiso 1 1 calc R . . . .
C40 C 0.2222(2) 1.0241(3) 0.5558(2) 0.0274(10) Uani 1 1 d . . . . .
H40 H 0.2706 1.0469 0.5809 0.033 Uiso 1 1 calc R . . . .
C41 C 0.1616(2) 1.0786(3) 0.5323(2) 0.0259(9) Uani 1 1 d . . . . .
H41 H 0.1685 1.1388 0.5407 0.031 Uiso 1 1 calc R . . . .
C42 C 0.0910(2) 1.0450(2) 0.49662(19) 0.0204(8) Uani 1 1 d . . . . .
H42 H 0.0494 1.0823 0.4804 0.024 Uiso 1 1 calc R . . . .
C43 C 0.0808(2) 0.9572(2) 0.48439(19) 0.0178(8) Uani 1 1 d . . . . .
H43 H 0.0321 0.9344 0.4611 0.021 Uiso 1 1 calc R . . . .
C44 C 0.0600(2) 0.7666(2) 0.5265(2) 0.0152(8) Uani 1 1 d . . . . .
C45 C -0.0087(2) 0.7278(2) 0.4854(2) 0.0157(8) Uani 1 1 d . . . . .
H45 H -0.0216 0.7108 0.4386 0.019 Uiso 1 1 calc R . . . .
C46 C -0.0576(2) 0.7144(2) 0.5133(2) 0.0191(8) Uani 1 1 d . . . . .
H46 H -0.1038 0.6873 0.4858 0.023 Uiso 1 1 calc R . . . .
C47 C -0.0393(2) 0.7405(2) 0.5814(2) 0.0233(9) Uani 1 1 d . . . . .
H47 H -0.0730 0.7309 0.6004 0.028 Uiso 1 1 calc R . . . .
C48 C 0.0279(2) 0.7804(3) 0.6216(2) 0.0231(9) Uani 1 1 d . . . . .
H48 H 0.0401 0.7983 0.6680 0.028 Uiso 1 1 calc R . . . .
C49 C 0.0773(2) 0.7942(2) 0.59442(19) 0.0188(8) Uani 1 1 d . . . . .
H49 H 0.1230 0.8224 0.6218 0.023 Uiso 1 1 calc R . . . .
C50 C 0.3263(3) 0.2539(2) 0.6607(2) 0.0222(9) Uani 1 1 d . . . . .
C51A C 0.4543(4) 0.5363(4) 0.3585(4) 0.053(2) Uani 0.740(6) 1 d . U P A 1
H51A H 0.4221 0.5731 0.3220 0.064 Uiso 0.740(6) 1 calc R . P A 1
C52A C 0.5253(4) 0.5638(4) 0.4038(5) 0.056(3) Uani 0.740(6) 1 d G U P A 1
H52A H 0.5416 0.6193 0.3983 0.067 Uiso 0.740(6) 1 calc R . P A 1
C53A C 0.5724(3) 0.5099(5) 0.4572(5) 0.068(4) Uani 0.740(6) 1 d G U P A 1
C54A C 0.5486(4) 0.4286(5) 0.4653(4) 0.052(3) Uani 0.740(6) 1 d G U P A 1
C55A C 0.4776(5) 0.4011(3) 0.4200(4) 0.050(2) Uani 0.740(6) 1 d G U P A 1
H55A H 0.4614 0.3455 0.4255 0.060 Uiso 0.740(6) 1 calc R . P A 1
C56A C 0.4305(3) 0.4550(4) 0.3666(4) 0.057(3) Uani 0.740(6) 1 d G U P A 1
H56A H 0.3820 0.4362 0.3357 0.069 Uiso 0.740(6) 1 calc R . P A 1
F4A F 0.6384(2) 0.5256(4) 0.5019(3) 0.083(2) Uani 0.740(6) 1 d . U P A 1
F5A F 0.5872(3) 0.3722(4) 0.5146(3) 0.103(2) Uani 0.740(6) 1 d . U P A 1
F8A F 0.5545(6) 0.2581(4) 0.5767(6) 0.121(4) Uani 0.630(10) 1 d . U P B 1
F7A F 0.6518(5) 0.1251(4) 0.8651(5) 0.077(3) Uani 0.699(13) 1 d . U P C 1
F6A F 0.6945(4) 0.1651(6) 0.7638(4) 0.083(3) Uani 0.699(13) 1 d . U P C 1
F9A F 0.5465(7) 0.2602(5) 0.6997(6) 0.122(4) Uani 0.630(10) 1 d . U P B 1
C57A C 0.7351(5) 0.1945(6) 0.8306(5) 0.040(2) Uani 0.699(13) 1 d . U P C 1
C58A C 0.7109(5) 0.1747(6) 0.8800(6) 0.038(2) Uani 0.699(13) 1 d . U P C 1
C59A C 0.7493(5) 0.2048(6) 0.9467(5) 0.041(2) Uani 0.699(13) 1 d . U P C 1
H59A H 0.7327 0.1928 0.9808 0.049 Uiso 0.699(13) 1 calc R . P C 1
C60A C 0.8135(5) 0.2534(6) 0.9645(5) 0.044(2) Uani 0.699(13) 1 d . U P C 1
H60A H 0.8413 0.2740 1.0110 0.053 Uiso 0.699(13) 1 calc R . P C 1
C61A C 0.8358(5) 0.2708(8) 0.9137(4) 0.039(2) Uani 0.699(13) 1 d . U P C 1
H61A H 0.8795 0.3034 0.9254 0.047 Uiso 0.699(13) 1 calc R . P C 1
C62A C 0.7956(8) 0.2414(9) 0.8462(6) 0.040(4) Uani 0.699(13) 1 d . U P C 1
H62A H 0.8107 0.2545 0.8112 0.048 Uiso 0.699(13) 1 calc R . P C 1
C63A C 0.5236(5) 0.1876(4) 0.5895(5) 0.061(3) Uani 0.630(10) 1 d . U P B 1
C64A C 0.5217(5) 0.1889(4) 0.6536(4) 0.065(3) Uani 0.630(10) 1 d G U P B 1
C65A C 0.4927(6) 0.1192(6) 0.6739(3) 0.061(3) Uani 0.630(10) 1 d G U P B 1
H65A H 0.4914 0.1202 0.7177 0.073 Uiso 0.630(10) 1 calc R . P B 1
C66A C 0.4657(5) 0.0482(5) 0.6300(5) 0.059(4) Uani 0.630(10) 1 d G U P B 1
H66A H 0.4459 0.0006 0.6439 0.071 Uiso 0.630(10) 1 calc R . P B 1
C67A C 0.4676(5) 0.0469(4) 0.5659(4) 0.084(4) Uani 0.630(10) 1 d G U P B 1
H67A H 0.4491 -0.0016 0.5359 0.101 Uiso 0.630(10) 1 calc R . P B 1
C68A C 0.4966(6) 0.1166(5) 0.5456(4) 0.063(3) Uani 0.630(10) 1 d G U P B 1
H68A H 0.4979 0.1157 0.5018 0.076 Uiso 0.630(10) 1 calc R . P B 1
F4B F 0.5601(11) 0.6305(14) 0.4038(12) 0.133(8) Uani 0.260(6) 1 d . U P A 2
F5B F 0.4449(12) 0.6132(13) 0.3212(10) 0.144(9) Uani 0.260(6) 1 d D U P A 2
C57B C 0.7132(12) 0.2205(16) 0.8076(9) 0.064(8) Uani 0.301(13) 1 d . U P C 2
C58B C 0.6804(10) 0.1822(12) 0.8454(11) 0.046(6) Uani 0.301(13) 1 d G U P C 2
C59B C 0.7198(13) 0.1744(14) 0.9178(11) 0.071(10) Uani 0.301(13) 1 d G U P C 2
H59B H 0.6974 0.1482 0.9436 0.085 Uiso 0.301(13) 1 calc R . P C 2
C60B C 0.7919(12) 0.2049(18) 0.9523(9) 0.075(9) Uani 0.301(13) 1 d G U P C 2
H60B H 0.8188 0.1996 1.0017 0.090 Uiso 0.301(13) 1 calc R . P C 2
C61B C 0.8247(10) 0.2432(17) 0.9145(13) 0.100(18) Uani 0.301(13) 1 d G U P C 2
H61B H 0.8740 0.2641 0.9380 0.120 Uiso 0.301(13) 1 calc R . P C 2
C62B C 0.7853(13) 0.2510(18) 0.8421(13) 0.065(19) Uani 0.301(13) 1 d G U P C 2
H62B H 0.8077 0.2772 0.8163 0.078 Uiso 0.301(13) 1 calc R . P C 2
C56B C 0.4282(11) 0.4777(15) 0.3514(12) 0.073(10) Uani 0.260(6) 1 d D U P A 2
H56B H 0.3808 0.4732 0.3124 0.088 Uiso 0.260(6) 1 calc R . P A 2
C55B C 0.4560(14) 0.4098(13) 0.3985(14) 0.105(13) Uani 0.260(6) 1 d G U P A 2
H55B H 0.4276 0.3588 0.3917 0.126 Uiso 0.260(6) 1 calc R . P A 2
C54B C 0.5255(14) 0.4164(15) 0.4556(13) 0.042(7) Uani 0.260(6) 1 d G U P A 2
H54B H 0.5444 0.3700 0.4878 0.051 Uiso 0.260(6) 1 calc R . P A 2
C53B C 0.5671(11) 0.4909(17) 0.4656(12) 0.050(8) Uani 0.260(6) 1 d G U P A 2
H53B H 0.6145 0.4954 0.5046 0.061 Uiso 0.260(6) 1 calc R . P A 2
C52B C 0.5393(12) 0.5588(16) 0.4185(14) 0.102(14) Uani 0.260(6) 1 d DG U P A 2
C51B C 0.4699(12) 0.5522(15) 0.3614(14) 0.119(14) Uani 0.260(6) 1 d G U P A 2
C63B C 0.5364(10) 0.1877(10) 0.6269(10) 0.085(8) Uani 0.370(10) 1 d D U P B 2
C64B C 0.5149(11) 0.1446(14) 0.6717(6) 0.097(10) Uani 0.370(10) 1 d DG U P B 2
C65B C 0.4696(10) 0.0725(13) 0.6483(10) 0.047(5) Uani 0.370(10) 1 d G U P B 2
H65B H 0.4549 0.0430 0.6789 0.056 Uiso 0.370(10) 1 calc R . P B 2
C66B C 0.4459(11) 0.0435(10) 0.5800(12) 0.117(10) Uani 0.370(10) 1 d G U P B 2
H66B H 0.4149 -0.0058 0.5640 0.140 Uiso 0.370(10) 1 calc R . P B 2
C67B C 0.4674(12) 0.0866(15) 0.5352(7) 0.171(17) Uani 0.370(10) 1 d G U P B 2
H67B H 0.4512 0.0668 0.4886 0.205 Uiso 0.370(10) 1 calc R . P B 2
C68B C 0.5127(10) 0.1587(14) 0.5587(8) 0.074(7) Uani 0.370(10) 1 d G U P B 2
H68B H 0.5274 0.1882 0.5281 0.089 Uiso 0.370(10) 1 calc R . P B 2
F9B F 0.5370(9) 0.1577(11) 0.7466(6) 0.142(7) Uani 0.370(10) 1 d D U P B 2
F8B F 0.5806(11) 0.2590(9) 0.6715(11) 0.144(8) Uani 0.370(10) 1 d D U P B 2
F7B F 0.6142(11) 0.1503(12) 0.8189(11) 0.080(6) Uani 0.301(13) 1 d . U P C 2
F6B F 0.6732(12) 0.2292(19) 0.7393(11) 0.118(8) Uani 0.301(13) 1 d . U P C 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
Au1 Cl1 2.2984(10) . ?
Au1 P1 2.2470(9) . ?
S1 O1 1.442(3) . ?
S1 O2 1.434(3) . ?
S1 O3 1.439(3) . ?
S1 C50 1.817(5) . ?
P1 C1 1.790(4) . ?
P1 C2 1.826(4) . ?
P1 C8 1.832(4) . ?
P2 C1 1.774(3) . ?
P2 C14 1.813(4) . ?
P2 C20 1.808(4) . ?
P2 C26 1.815(4) . ?
P3 C1 1.760(4) . ?
P3 C32 1.806(4) . ?
P3 C38 1.817(4) . ?
P3 C44 1.814(4) . ?
F1 C50 1.331(4) . ?
F2 C50 1.338(5) . ?
F3 C50 1.348(5) . ?
C2 C3 1.406(5) . ?
C2 C7 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(6) . ?
C8 C13 1.395(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(5) . ?
C14 C19 1.407(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(5) . ?
C20 C25 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(5) . ?
C26 C31 1.395(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(6) . ?
C32 C37 1.394(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(5) . ?
C38 C43 1.397(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.405(5) . ?
C44 C49 1.399(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(5) . ?
C49 H49 0.9500 . ?
C51A H51A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C53A F4A 1.269(7) . ?
C54A C55A 1.3900 . ?
C54A F5A 1.323(7) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9500 . ?
F8A C63A 1.348(8) . ?
F7A C58A 1.336(10) . ?
F6A C57A 1.367(10) . ?
F9A C64A 1.415(11) . ?
C57A C58A 1.385(11) . ?
C57A C62A 1.331(12) . ?
C58A C59A 1.362(13) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.399(12) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.380(12) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.376(13) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C66A C67A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C68A 1.3900 . ?
C68A H68A 0.9500 . ?
F4B C52B 1.28(3) . ?
F5B C51B 1.224(8) . ?
C57B C58B 1.3900 . ?
C57B C62B 1.3900 . ?
C57B F6B 1.32(2) . ?
C58B C59B 1.3900 . ?
C58B F7B 1.30(2) . ?
C59B H59B 0.9500 . ?
C59B C60B 1.3900 . ?
C60B H60B 0.9500 . ?
C60B C61B 1.3900 . ?
C61B H61B 0.9500 . ?
C61B C62B 1.3900 . ?
C62B H62B 0.9500 . ?
C56B H56B 0.9500 . ?
C56B C55B 1.3900 . ?
C56B C51B 1.3900 . ?
C55B H55B 0.9500 . ?
C55B C54B 1.3900 . ?
C54B H54B 0.9500 . ?
C54B C53B 1.3900 . ?
C53B H53B 0.9500 . ?
C53B C52B 1.3900 . ?
C52B C51B 1.3900 . ?
C63B C64B 1.3900 . ?
C63B C68B 1.3900 . ?
C63B F8B 1.472(5) . ?
C64B C65B 1.3900 . ?
C64B F9B 1.471(5) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C66B C67B 1.3900 . ?
C67B H67B 0.9500 . ?
C67B C68B 1.3900 . ?
C68B H68B 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
P1 Au1 Cl1 177.07(4) . . ?
O1 S1 C50 102.61(18) . . ?
O2 S1 O1 115.32(17) . . ?
O2 S1 O3 115.31(18) . . ?
O2 S1 C50 103.1(2) . . ?
O3 S1 O1 115.19(19) . . ?
O3 S1 C50 102.57(18) . . ?
C1 P1 Au1 112.23(12) . . ?
C1 P1 C2 111.92(17) . . ?
C1 P1 C8 110.08(17) . . ?
C2 P1 Au1 107.30(12) . . ?
C2 P1 C8 105.04(19) . . ?
C8 P1 Au1 110.00(13) . . ?
C1 P2 C14 112.76(16) . . ?
C1 P2 C20 112.87(18) . . ?
C1 P2 C26 115.06(17) . . ?
C14 P2 C26 103.70(17) . . ?
C20 P2 C14 105.15(17) . . ?
C20 P2 C26 106.38(17) . . ?
C1 P3 C32 110.73(17) . . ?
C1 P3 C38 114.69(16) . . ?
C1 P3 C44 114.89(18) . . ?
C32 P3 C38 103.92(16) . . ?
C32 P3 C44 109.60(18) . . ?
C44 P3 C38 102.19(16) . . ?
P2 C1 P1 116.1(2) . . ?
P3 C1 P1 124.37(19) . . ?
P3 C1 P2 119.23(19) . . ?
C3 C2 P1 118.0(3) . . ?
C7 C2 P1 123.4(3) . . ?
C7 C2 C3 118.4(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.8(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 P1 117.5(3) . . ?
C9 C8 C13 118.4(4) . . ?
C13 C8 P1 124.1(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.0(5) . . ?
C12 C13 H13 119.5 . . ?
C15 C14 P2 121.2(3) . . ?
C15 C14 C19 118.3(3) . . ?
C19 C14 P2 120.5(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 P2 119.9(3) . . ?
C25 C20 P2 121.6(3) . . ?
C25 C20 C21 118.5(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P2 119.0(3) . . ?
C31 C26 P2 122.1(3) . . ?
C31 C26 C27 118.9(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C33 C32 P3 116.5(3) . . ?
C37 C32 P3 123.4(3) . . ?
C37 C32 C33 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 120.5 . . ?
C36 C37 C32 119.1(4) . . ?
C36 C37 H37 120.5 . . ?
C39 C38 P3 121.4(3) . . ?
C39 C38 C43 118.9(3) . . ?
C43 C38 P3 119.5(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(4) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 P3 121.9(3) . . ?
C49 C44 P3 118.3(3) . . ?
C49 C44 C45 119.7(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
F1 C50 S1 112.8(3) . . ?
F1 C50 F2 107.0(4) . . ?
F1 C50 F3 105.5(3) . . ?
F2 C50 S1 112.8(3) . . ?
F2 C50 F3 105.8(3) . . ?
F3 C50 S1 112.3(3) . . ?
C52A C51A H51A 120.0 . . ?
C52A C51A C56A 120.0 . . ?
C56A C51A H51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
F4A C53A C52A 127.2(7) . . ?
F4A C53A C54A 112.8(7) . . ?
C55A C54A C53A 120.0 . . ?
F5A C54A C53A 126.0(7) . . ?
F5A C54A C55A 114.0(7) . . ?
C54A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
F6A C57A C58A 118.1(7) . . ?
C62A C57A F6A 119.8(8) . . ?
C62A C57A C58A 122.1(8) . . ?
F7A C58A C57A 122.2(8) . . ?
F7A C58A C59A 118.4(8) . . ?
C59A C58A C57A 119.4(8) . . ?
C58A C59A H59A 120.2 . . ?
C58A C59A C60A 119.5(7) . . ?
C60A C59A H59A 120.2 . . ?
C59A C60A H60A 120.5 . . ?
C61A C60A C59A 119.0(9) . . ?
C61A C60A H60A 120.5 . . ?
C60A C61A H61A 119.6 . . ?
C62A C61A C60A 120.8(10) . . ?
C62A C61A H61A 119.6 . . ?
C57A C62A C61A 119.2(9) . . ?
C57A C62A H62A 120.4 . . ?
C61A C62A H62A 120.4 . . ?
F8A C63A C64A 114.2(9) . . ?
F8A C63A C68A 125.8(9) . . ?
C64A C63A C68A 120.0 . . ?
C63A C64A F9A 122.7(9) . . ?
C63A C64A C65A 120.0 . . ?
C65A C64A F9A 117.3(9) . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C58B C57B C62B 120.0 . . ?
F6B C57B C58B 118.2(17) . . ?
F6B C57B C62B 121.8(17) . . ?
C57B C58B C59B 120.0 . . ?
F7B C58B C57B 125.4(15) . . ?
F7B C58B C59B 114.6(15) . . ?
C58B C59B H59B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C59B C60B C61B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C57B C62B H62B 120.0 . . ?
C61B C62B C57B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C51B C56B H56B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
F4B C52B C53B 140.1(16) . . ?
F4B C52B C51B 99.4(15) . . ?
C53B C52B C51B 120.0 . . ?
F5B C51B C56B 120.3(6) . . ?
F5B C51B C52B 119.6(6) . . ?
C52B C51B C56B 120.0 . . ?
C64B C63B C68B 120.0 . . ?
C64B C63B F8B 101.8(17) . . ?
C68B C63B F8B 138.1(17) . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B F9B 130.4(17) . . ?
C65B C64B F9B 109.4(17) . . ?
C64B C65B H65B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C67B C66B C65B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C63B C68B H68B 120.0 . . ?
C67B C68B C63B 120.0 . . ?
C67B C68B H68B 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
Au1 P1 C1 P2 2.4(3) . . . . ?
Au1 P1 C1 P3 176.53(19) . . . . ?
Au1 P1 C2 C3 -71.2(3) . . . . ?
Au1 P1 C2 C7 104.1(3) . . . . ?
Au1 P1 C8 C9 -43.5(3) . . . . ?
Au1 P1 C8 C13 136.7(3) . . . . ?
P1 C2 C3 C4 178.1(3) . . . . ?
P1 C2 C7 C6 -177.1(3) . . . . ?
P1 C8 C9 C10 -176.4(3) . . . . ?
P1 C8 C13 C12 178.4(4) . . . . ?
P2 C14 C15 C16 179.7(3) . . . . ?
P2 C14 C19 C18 -179.9(3) . . . . ?
P2 C20 C21 C22 177.4(3) . . . . ?
P2 C20 C25 C24 -177.8(3) . . . . ?
P2 C26 C27 C28 -178.6(3) . . . . ?
P2 C26 C31 C30 178.6(3) . . . . ?
P3 C32 C33 C34 175.4(3) . . . . ?
P3 C32 C37 C36 -175.6(3) . . . . ?
P3 C38 C39 C40 -175.9(3) . . . . ?
P3 C38 C43 C42 177.1(3) . . . . ?
P3 C44 C45 C46 -179.7(3) . . . . ?
P3 C44 C49 C48 179.8(3) . . . . ?
O1 S1 C50 F1 -58.5(3) . . . . ?
O1 S1 C50 F2 -180.0(3) . . . . ?
O1 S1 C50 F3 60.5(3) . . . . ?
O2 S1 C50 F1 61.6(3) . . . . ?
O2 S1 C50 F2 -59.8(3) . . . . ?
O2 S1 C50 F3 -179.4(2) . . . . ?
O3 S1 C50 F1 -178.3(3) . . . . ?
O3 S1 C50 F2 60.3(3) . . . . ?
O3 S1 C50 F3 -59.3(3) . . . . ?
C1 P1 C2 C3 165.3(3) . . . . ?
C1 P1 C2 C7 -19.4(4) . . . . ?
C1 P1 C8 C9 80.7(3) . . . . ?
C1 P1 C8 C13 -99.1(4) . . . . ?
C1 P2 C14 C15 -98.5(3) . . . . ?
C1 P2 C14 C19 82.4(3) . . . . ?
C1 P2 C20 C21 49.5(4) . . . . ?
C1 P2 C20 C25 -132.7(3) . . . . ?
C1 P2 C26 C27 -164.8(3) . . . . ?
C1 P2 C26 C31 17.4(4) . . . . ?
C1 P3 C32 C33 52.5(3) . . . . ?
C1 P3 C32 C37 -131.5(3) . . . . ?
C1 P3 C38 C39 -108.7(3) . . . . ?
C1 P3 C38 C43 76.8(3) . . . . ?
C1 P3 C44 C45 -1.3(4) . . . . ?
C1 P3 C44 C49 -178.8(3) . . . . ?
C2 P1 C1 P2 123.2(2) . . . . ?
C2 P1 C1 P3 -62.8(3) . . . . ?
C2 P1 C8 C9 -158.7(3) . . . . ?
C2 P1 C8 C13 21.6(4) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C2 C7 C6 -1.9(5) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C5 C6 C7 C2 -0.3(6) . . . . ?
C7 C2 C3 C4 2.6(6) . . . . ?
C8 P1 C1 P2 -120.4(2) . . . . ?
C8 P1 C1 P3 53.6(3) . . . . ?
C8 P1 C2 C3 45.9(4) . . . . ?
C8 P1 C2 C7 -138.8(3) . . . . ?
C8 C9 C10 C11 -2.5(7) . . . . ?
C9 C8 C13 C12 -1.4(6) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 2.4(8) . . . . ?
C11 C12 C13 C8 -1.5(7) . . . . ?
C13 C8 C9 C10 3.4(6) . . . . ?
C14 P2 C1 P1 167.8(2) . . . . ?
C14 P2 C1 P3 -6.6(3) . . . . ?
C14 P2 C20 C21 -73.8(3) . . . . ?
C14 P2 C20 C25 103.9(3) . . . . ?
C14 P2 C26 C27 -41.2(3) . . . . ?
C14 P2 C26 C31 141.0(3) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C14 C19 C18 1.0(5) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 C18 C19 C14 -0.1(6) . . . . ?
C19 C14 C15 C16 -1.2(5) . . . . ?
C20 P2 C1 P1 48.8(3) . . . . ?
C20 P2 C1 P3 -125.6(2) . . . . ?
C20 P2 C14 C15 24.9(3) . . . . ?
C20 P2 C14 C19 -154.2(3) . . . . ?
C20 P2 C26 C27 69.4(3) . . . . ?
C20 P2 C26 C31 -108.4(3) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C21 C20 C25 C24 0.1(6) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C23 C24 C25 C20 0.2(7) . . . . ?
C25 C20 C21 C22 -0.4(6) . . . . ?
C26 P2 C1 P1 -73.5(3) . . . . ?
C26 P2 C1 P3 112.1(2) . . . . ?
C26 P2 C14 C15 136.4(3) . . . . ?
C26 P2 C14 C19 -42.7(3) . . . . ?
C26 P2 C20 C21 176.6(3) . . . . ?
C26 P2 C20 C25 -5.6(4) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C27 C26 C31 C30 0.8(5) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C28 C29 C30 C31 0.9(6) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C31 C26 C27 C28 -0.7(5) . . . . ?
C32 P3 C1 P1 -121.0(2) . . . . ?
C32 P3 C1 P2 52.9(3) . . . . ?
C32 P3 C38 C39 12.3(4) . . . . ?
C32 P3 C38 C43 -162.1(3) . . . . ?
C32 P3 C44 C45 -126.7(3) . . . . ?
C32 P3 C44 C49 55.8(3) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C33 C32 C37 C36 0.2(5) . . . . ?
C33 C34 C35 C36 -1.0(6) . . . . ?
C34 C35 C36 C37 0.5(6) . . . . ?
C35 C36 C37 C32 -0.1(6) . . . . ?
C37 C32 C33 C34 -0.7(5) . . . . ?
C38 P3 C1 P1 -3.8(3) . . . . ?
C38 P3 C1 P2 170.1(2) . . . . ?
C38 P3 C32 C33 -71.1(3) . . . . ?
C38 P3 C32 C37 104.8(3) . . . . ?
C38 P3 C44 C45 123.5(3) . . . . ?
C38 P3 C44 C49 -53.9(3) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C39 C38 C43 C42 2.5(5) . . . . ?
C39 C40 C41 C42 1.0(6) . . . . ?
C40 C41 C42 C43 0.1(6) . . . . ?
C41 C42 C43 C38 -1.8(6) . . . . ?
C43 C38 C39 C40 -1.4(6) . . . . ?
C44 P3 C1 P1 114.2(3) . . . . ?
C44 P3 C1 P2 -71.9(3) . . . . ?
C44 P3 C32 C33 -179.7(3) . . . . ?
C44 P3 C32 C37 -3.8(3) . . . . ?
C44 P3 C38 C39 126.4(3) . . . . ?
C44 P3 C38 C43 -48.1(3) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C45 C44 C49 C48 2.3(5) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
C47 C48 C49 C44 -1.0(6) . . . . ?
C49 C44 C45 C46 -2.3(5) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C51A C52A C53A F4A 179.5(10) . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C52A C53A C54A F5A -178.3(8) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
F4A C53A C54A C55A -179.5(8) . . . . ?
F4A C53A C54A F5A 2.2(7) . . . . ?
F5A C54A C55A C56A 178.5(7) . . . . ?
F8A C63A C64A F9A 3.2(10) . . . . ?
F8A C63A C64A C65A -178.6(8) . . . . ?
F8A C63A C68A C67A 178.4(9) . . . . ?
F7A C58A C59A C60A 176.9(8) . . . . ?
F6A C57A C58A F7A 3.2(14) . . . . ?
F6A C57A C58A C59A -178.5(8) . . . . ?
F6A C57A C62A C61A 179.8(10) . . . . ?
F9A C64A C65A C66A 178.4(9) . . . . ?
C57A C58A C59A C60A -1.5(12) . . . . ?
C58A C57A C62A C61A 1(2) . . . . ?
C58A C59A C60A C61A 0.9(12) . . . . ?
C59A C60A C61A C62A 0.4(14) . . . . ?
C60A C61A C62A C57A -1.1(19) . . . . ?
C62A C57A C58A F7A -177.6(12) . . . . ?
C62A C57A C58A C59A 0.7(16) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C68A C63A C64A F9A -178.3(9) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
F4B C52B C51B F5B -8(3) . . . . ?
F4B C52B C51B C56B 174(3) . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C57B C62B C61B 0.0 . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C57B 0.0 . . . . ?
C62B C57B C58B C59B 0.0 . . . . ?
C62B C57B C58B F7B -179(2) . . . . ?
C56B C55B C54B C53B 0.0 . . . . ?
C55B C56B C51B F5B -178(4) . . . . ?
C55B C56B C51B C52B 0.0 . . . . ?
C55B C54B C53B C52B 0.0 . . . . ?
C54B C53B C52B F4B -170(5) . . . . ?
C54B C53B C52B C51B 0.0 . . . . ?
C53B C52B C51B F5B 178(4) . . . . ?
C53B C52B C51B C56B 0.0 . . . . ?
C51B C56B C55B C54B 0.0 . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C63B C68B C67B 0.0 . . . . ?
C64B C65B C66B C67B 0.0 . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C66B C67B C68B C63B 0.0 . . . . ?
C68B C63B C64B C65B 0.0 . . . . ?
C68B C63B C64B F9B 174(2) . . . . ?
F9B C64B C65B C66B -175.5(18) . . . . ?
F8B C63B C64B C65B 178.5(17) . . . . ?
F8B C63B C64B F9B -7.2(19) . . . . ?
F8B C63B C68B C67B -178(3) . . . . ?
F7B C58B C59B C60B 179.0(18) . . . . ?
F6B C57B C58B C59B -178(2) . . . . ?
F6B C57B C58B F7B 3(3) . . . . ?
F6B C57B C62B C61B 178(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_10
_database_code_depnum_ccdc_archive 'CCDC 1569744'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_audit_creation_date             2017-02-07
_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 H40 Cl P3, 2(C F3 O3 S), 0.5(C6 H4 F2)'
_chemical_formula_sum            'C54 H42 Cl F7 O6 P3 S2'
_chemical_formula_weight         1112.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C216 H168 Cl4 F28 O24 P12 S8 '
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'
Cl Cl 0.3639 0.7018 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.79070(12)
_cell_length_b                   14.73004(9)
_cell_length_c                   22.03564(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.2991(8)
_cell_angle_gamma                90
_cell_volume                     5042.85(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16429
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3950
_cell_measurement_theta_min      2.8430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.680
_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    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2284
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0335
0 0 1 0.0345
0 -1 0 0.0105
0 1 0 0.0105
-1 0 0 0.0911
1 0 0 0.0911

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.021
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
-0.0000 -0.0000 -1.0000 -0.0410 0.0564 -0.0142
0.0000 0.0000 1.0000 0.0410 -0.0564 0.0142
-0.0000 -1.0000 -0.0000 0.0200 0.0386 0.0950
0.0000 1.0000 0.0000 -0.0200 -0.0386 -0.0950
-1.0000 -0.0000 -0.0000 0.0673 0.0615 -0.0390
1.0000 0.0000 0.0000 -0.0673 -0.0615 0.0390

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.662
_diffrn_reflns_theta_min         2.844
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   0.50    5.00    --  -38.50  57.00 -90.00  188
  2  ω   -109.00 -14.00   0.50    5.00    --  -38.50 -57.00 120.00  190
  3  ω      1.00  65.00   0.50    5.00    --   42.75 -99.00 120.00  128
  4  ω     88.00 160.00   0.50   20.00    --  111.00  30.00  30.00  144
  5  ω     43.00  70.00   0.50   20.00    --  111.00 -94.00  30.00   54
  6  ω    104.00 131.00   0.50   20.00    --  111.00 125.00-180.00   54
  7  ω     66.00  96.00   0.50   20.00    --  111.00 -94.00  90.00   60
  8  ω     62.00 138.00   0.50   20.00    --  111.00 -61.00-150.00  152
  9  ω     67.00 135.00   0.50   20.00    --  111.00 -45.00 120.00  136
 10  ω     42.00 110.00   0.50   20.00    --  111.00-125.00-180.00  136
 11  ω     59.00 108.00   0.50   20.00    --  111.00 -94.00-120.00   98
 12  ω     51.00  90.00   0.50   20.00    --  111.00-125.00 150.00   78
 13  ω     66.00 114.00   0.50   20.00    --  111.00  15.00-120.00   96
 14  ω    153.00 178.00   0.50   20.00    --  111.00 125.00-180.00   50
 15  ω     90.00 178.00   0.50   20.00    --  111.00  30.00 -60.00  176
 16  ω     40.00 104.00   0.50   20.00    --  111.00 -45.00   0.00  128
;
_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      -0.0672848000
_diffrn_orient_matrix_UB_12      -0.0200179000
_diffrn_orient_matrix_UB_13      0.0409510000
_diffrn_orient_matrix_UB_21      -0.0615146000
_diffrn_orient_matrix_UB_22      -0.0385704000
_diffrn_orient_matrix_UB_23      -0.0563700000
_diffrn_orient_matrix_UB_31      0.0390309000
_diffrn_orient_matrix_UB_32      -0.0950497000
_diffrn_orient_matrix_UB_33      0.0142244000
_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                9296
_reflns_number_total             10506
_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         0.774
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10506
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1290P)²+2.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 P3, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
F7A \\sim F8A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A
\\sim F7B \\sim F8B \\sim C52B \\sim C53B \\sim C54B \\sim C55B \\sim C56B
\\sim C57B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{F7A, F8A, C52A, C53A, C54A, C55A, C56A, C57A} sigma for 1-2: 0.02, 1-3: 0.02
as
{F7B, F8B, C52B, C53B, C54B, C55B, C56B, C57B}
5. Others
 Sof(F7B)=Sof(F8B)=Sof(C52B)=Sof(C53B)=Sof(C54B)=Sof(H54B)=Sof(C55B)=Sof(H55B)=
 Sof(C56B)=Sof(H56B)=Sof(C57B)=Sof(H57B)=0.5*(1-FVAR(2))
 Sof(F7A)=Sof(F8A)=Sof(C52A)=Sof(C53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=
 Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=0.5*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A), C54B(H54B),
 C55B(H55B), C56B(H56B), C57B(H57B)
6.b Fitted hexagon refined as free rotating group:
 C52A(C53A,C54A,C55A,C56A,C57A), C52B(C53B,C54B,C55B,C56B,C57B)
;
_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
Cl1 Cl 0.36994(4) 0.12283(4) 0.59823(3) 0.01842(16) Uani 1 1 d . . . . .
P1 P 0.32571(4) 0.24286(4) 0.62383(3) 0.01339(16) Uani 1 1 d . . . . .
P2 P 0.13249(4) 0.20892(4) 0.59619(3) 0.01386(16) Uani 1 1 d . U . . .
P3 P 0.21958(4) 0.33688(4) 0.51342(3) 0.01270(16) Uani 1 1 d . U . . .
C1 C 0.22502(17) 0.26903(16) 0.58118(11) 0.0142(5) Uani 1 1 d . . . . .
C2 C 0.32455(18) 0.23361(18) 0.70461(12) 0.0179(5) Uani 1 1 d . . . . .
C3 C 0.28433(17) 0.30278(18) 0.73277(12) 0.0175(5) Uani 1 1 d . . . . .
H3 H 0.2538 0.3483 0.7091 0.021 Uiso 1 1 calc R . . . .
C4 C 0.2905(2) 0.30258(19) 0.79649(13) 0.0230(6) Uani 1 1 d . . . . .
H4 H 0.2654 0.3491 0.8157 0.028 Uiso 1 1 calc R . . . .
C5 C 0.3342(2) 0.2331(2) 0.83164(14) 0.0274(6) Uani 1 1 d . . . . .
H5 H 0.3367 0.2321 0.8741 0.033 Uiso 1 1 calc R . . . .
C6 C 0.3741(2) 0.1648(2) 0.80331(14) 0.0281(6) Uani 1 1 d . . . . .
H6 H 0.4032 0.1185 0.8271 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3710(2) 0.16526(19) 0.74024(14) 0.0236(6) Uani 1 1 d . . . . .
H7 H 0.3994 0.1207 0.7217 0.028 Uiso 1 1 calc R . . . .
C8 C 0.41199(16) 0.32058(17) 0.61656(12) 0.0151(5) Uani 1 1 d . . . . .
C9 C 0.43285(19) 0.38919(18) 0.66081(13) 0.0201(5) Uani 1 1 d . . . . .
H9 H 0.3994 0.3976 0.6911 0.024 Uiso 1 1 calc R . . . .
C10 C 0.5036(2) 0.44449(18) 0.65920(14) 0.0225(6) Uani 1 1 d . . . . .
H10 H 0.5178 0.4897 0.6888 0.027 Uiso 1 1 calc R . . . .
C11 C 0.55324(19) 0.43267(19) 0.61355(14) 0.0231(6) Uani 1 1 d . . . . .
H11 H 0.6007 0.4698 0.6127 0.028 Uiso 1 1 calc R . . . .
C12 C 0.53199(19) 0.36565(19) 0.56940(14) 0.0222(6) Uani 1 1 d . . . . .
H12 H 0.5645 0.3589 0.5384 0.027 Uiso 1 1 calc R . . . .
C13 C 0.46254(18) 0.30849(18) 0.57111(13) 0.0186(5) Uani 1 1 d . . . . .
H13 H 0.4497 0.2623 0.5421 0.022 Uiso 1 1 calc R . . . .
C14 C 0.07624(17) 0.15283(17) 0.52714(12) 0.0152(4) Uani 1 1 d . U . . .
C15 C -0.00993(18) 0.16989(18) 0.50255(13) 0.0203(5) Uani 1 1 d . . . . .
H15 H -0.0412 0.2111 0.5217 0.024 Uiso 1 1 calc R . . . .
C16 C -0.04907(19) 0.1251(2) 0.44917(14) 0.0242(6) Uani 1 1 d . . . . .
H16 H -0.1068 0.1356 0.4330 0.029 Uiso 1 1 calc R . . . .
C17 C -0.0018(2) 0.0646(2) 0.41999(14) 0.0253(6) Uani 1 1 d . . . . .
H17 H -0.0279 0.0350 0.3842 0.030 Uiso 1 1 calc R . . . .
C18 C 0.0844(2) 0.04807(18) 0.44414(14) 0.0233(6) Uani 1 1 d . . . . .
H18 H 0.1158 0.0077 0.4244 0.028 Uiso 1 1 calc R . . . .
C19 C 0.12339(18) 0.09189(17) 0.49766(13) 0.0185(5) Uani 1 1 d . . . . .
H19 H 0.1809 0.0807 0.5139 0.022 Uiso 1 1 calc R . . . .
C20 C 0.16097(18) 0.12225(17) 0.65540(13) 0.0177(5) Uani 1 1 d . . . . .
C21 C 0.14497(19) 0.13947(19) 0.71496(13) 0.0210(5) Uani 1 1 d . . . . .
H21 H 0.1211 0.1946 0.7237 0.025 Uiso 1 1 calc R . . . .
C22 C 0.1648(2) 0.0742(2) 0.76081(15) 0.0295(7) Uani 1 1 d . . . . .
H22 H 0.1550 0.0862 0.8004 0.035 Uiso 1 1 calc R . . . .
C23 C 0.1992(2) -0.0089(2) 0.74775(15) 0.0300(7) Uani 1 1 d . . . . .
H23 H 0.2129 -0.0523 0.7786 0.036 Uiso 1 1 calc R . . . .
C24 C 0.2132(2) -0.02679(19) 0.68846(15) 0.0257(6) Uani 1 1 d . . . . .
H24 H 0.2351 -0.0829 0.6796 0.031 Uiso 1 1 calc R . . . .
C25 C 0.19511(18) 0.03797(18) 0.64232(13) 0.0198(5) Uani 1 1 d . . . . .
H25 H 0.2055 0.0257 0.6029 0.024 Uiso 1 1 calc R . . . .
C26 C 0.05578(18) 0.27966(17) 0.62545(12) 0.0168(5) Uani 1 1 d . . . . .
C27 C 0.07328(18) 0.36978(18) 0.64184(12) 0.0175(5) Uani 1 1 d . . . . .
H27 H 0.1254 0.3958 0.6372 0.021 Uiso 1 1 calc R . . . .
C28 C 0.0119(2) 0.42112(18) 0.66528(13) 0.0224(6) Uani 1 1 d . . . . .
H28 H 0.0233 0.4815 0.6762 0.027 Uiso 1 1 calc R . . . .
C29 C -0.0658(2) 0.3824(2) 0.67228(14) 0.0254(6) Uani 1 1 d . . . . .
H29 H -0.1068 0.4171 0.6872 0.030 Uiso 1 1 calc R . . . .
C30 C -0.08254(19) 0.2917(2) 0.65694(14) 0.0240(6) Uani 1 1 d . . . . .
H30 H -0.1346 0.2658 0.6618 0.029 Uiso 1 1 calc R . . . .
C31 C -0.02165(18) 0.23979(18) 0.63433(14) 0.0206(5) Uani 1 1 d . . . . .
H31 H -0.0322 0.1788 0.6251 0.025 Uiso 1 1 calc R . . . .
C32 C 0.29529(17) 0.29795(17) 0.46699(11) 0.0149(5) Uani 1 1 d . . . . .
C33 C 0.29897(17) 0.20465(17) 0.45487(12) 0.0165(5) Uani 1 1 d . . . . .
H33 H 0.2630 0.1648 0.4709 0.020 Uiso 1 1 calc R . . . .
C34 C 0.35596(19) 0.17161(18) 0.41904(13) 0.0206(5) Uani 1 1 d . . . . .
H34 H 0.3585 0.1097 0.4114 0.025 Uiso 1 1 calc R . . . .
C35 C 0.40926(19) 0.2313(2) 0.39467(13) 0.0227(6) Uani 1 1 d . . . . .
H35 H 0.4472 0.2093 0.3704 0.027 Uiso 1 1 calc R . . . .
C36 C 0.40588(19) 0.32416(19) 0.40656(13) 0.0214(5) Uani 1 1 d . . . . .
H36 H 0.4415 0.3640 0.3901 0.026 Uiso 1 1 calc R . . . .
C37 C 0.34954(18) 0.35720(18) 0.44288(12) 0.0180(5) Uani 1 1 d . . . . .
H37 H 0.3480 0.4190 0.4512 0.022 Uiso 1 1 calc R . . . .
C38 C 0.23780(17) 0.45624(17) 0.52865(12) 0.0161(5) Uani 1 1 d . . . . .
C39 C 0.26150(17) 0.49106(17) 0.58783(12) 0.0173(5) Uani 1 1 d . . . . .
H39 H 0.2685 0.4523 0.6217 0.021 Uiso 1 1 calc R . . . .
C40 C 0.27483(18) 0.58420(18) 0.59665(13) 0.0207(5) Uani 1 1 d . . . . .
H40 H 0.2917 0.6072 0.6363 0.025 Uiso 1 1 calc R . . . .
C41 C 0.2630(2) 0.64240(18) 0.54645(14) 0.0231(6) Uani 1 1 d . . . . .
H41 H 0.2717 0.7044 0.5524 0.028 Uiso 1 1 calc R . . . .
C42 C 0.2381(2) 0.60805(18) 0.48688(14) 0.0219(6) Uani 1 1 d . . . . .
H42 H 0.2303 0.6473 0.4533 0.026 Uiso 1 1 calc R . . . .
C43 C 0.22480(18) 0.51529(17) 0.47760(12) 0.0179(5) Uani 1 1 d . . . . .
H43 H 0.2075 0.4925 0.4380 0.021 Uiso 1 1 calc R . . . .
C44 C 0.11389(18) 0.33575(16) 0.46651(12) 0.0159(4) Uani 1 1 d . U . . .
C45 C 0.04784(18) 0.38526(17) 0.48636(12) 0.0171(5) Uani 1 1 d . . . . .
H45 H 0.0584 0.4148 0.5243 0.020 Uiso 1 1 calc R . . . .
C46 C -0.03269(17) 0.39030(18) 0.44980(13) 0.0192(5) Uani 1 1 d . . . . .
H46 H -0.0766 0.4218 0.4636 0.023 Uiso 1 1 calc R . . . .
C47 C -0.04839(19) 0.3483(2) 0.39219(14) 0.0229(6) Uani 1 1 d . . . . .
H47 H -0.1025 0.3525 0.3675 0.027 Uiso 1 1 calc R . . . .
C48 C 0.01636(19) 0.3004(2) 0.37182(13) 0.0221(5) Uani 1 1 d . . . . .
H48 H 0.0057 0.2725 0.3333 0.026 Uiso 1 1 calc R . . . .
C49 C 0.09848(17) 0.29342(18) 0.40907(12) 0.0176(5) Uani 1 1 d . . . . .
H49 H 0.1420 0.2609 0.3954 0.021 Uiso 1 1 calc R . . . .
S2 S 0.24933(4) 0.44319(4) 0.27015(3) 0.01922(17) Uani 1 1 d . . . . .
F4 F 0.22117(13) 0.28745(12) 0.21053(8) 0.0279(4) Uani 1 1 d . . . . .
F5 F 0.24047(14) 0.27404(13) 0.30943(9) 0.0336(4) Uani 1 1 d . . . . .
F6 F 0.12109(12) 0.32698(15) 0.25997(9) 0.0344(4) Uani 1 1 d . . . . .
O4 O 0.33766(15) 0.43227(15) 0.26366(11) 0.0295(5) Uani 1 1 d . . . . .
O5 O 0.23599(15) 0.47038(15) 0.33062(9) 0.0270(4) Uani 1 1 d . . . . .
O6 O 0.19541(16) 0.48956(15) 0.21920(10) 0.0299(5) Uani 1 1 d . . . . .
C51 C 0.2068(2) 0.3270(2) 0.26274(13) 0.0229(6) Uani 1 1 d . . . . .
F7A F 0.4206(11) 0.0471(9) 0.2016(10) 0.064(3) Uani 0.319(4) 1 d D U P A -1
F8A F 0.5584(12) 0.0280(8) 0.2908(10) 0.068(4) Uani 0.319(4) 1 d D U P A -1
C52A C 0.4576(10) 0.1213(5) 0.2318(10) 0.044(3) Uani 0.319(4) 1 d D U P A -1
C53A C 0.5314(11) 0.1130(4) 0.2765(10) 0.043(3) Uani 0.319(4) 1 d DG U P A -1
C54A C 0.5764(9) 0.1901(8) 0.3000(7) 0.043(3) Uani 0.319(4) 1 d DG U P A -1
H54A H 0.6257 0.1845 0.3299 0.051 Uiso 0.319(4) 1 calc R . P A -1
C55A C 0.5476(11) 0.2755(5) 0.2789(8) 0.039(3) Uani 0.319(4) 1 d DG U P A -1
H55A H 0.5777 0.3271 0.2947 0.047 Uiso 0.319(4) 1 calc R . P A -1
C56A C 0.4738(11) 0.2839(4) 0.2342(8) 0.039(3) Uani 0.319(4) 1 d DG U P A -1
H56A H 0.4545 0.3411 0.2200 0.047 Uiso 0.319(4) 1 calc R . P A -1
C57A C 0.4288(8) 0.2068(8) 0.2106(7) 0.046(3) Uani 0.319(4) 1 d DG U P A -1
H57A H 0.3795 0.2124 0.1807 0.055 Uiso 0.319(4) 1 calc R . P A -1
S1 S 0.71558(5) 0.10043(4) 0.50763(4) 0.02518(18) Uani 1 1 d . . . . .
F1 F 0.55712(15) 0.06712(15) 0.45191(11) 0.0439(5) Uani 1 1 d . . . . .
F2 F 0.56713(14) 0.11455(15) 0.54553(11) 0.0400(5) Uani 1 1 d . . . . .
F3 F 0.58372(15) 0.20803(14) 0.47343(12) 0.0430(5) Uani 1 1 d . . . . .
O1 O 0.73585(18) 0.10776(18) 0.44625(13) 0.0399(6) Uani 1 1 d . . . . .
O2 O 0.72011(18) 0.01027(16) 0.53263(16) 0.0449(7) Uani 1 1 d . . . . .
O3 O 0.75127(16) 0.17120(15) 0.54934(11) 0.0316(5) Uani 1 1 d . . . . .
C50 C 0.5999(2) 0.1231(2) 0.49392(16) 0.0291(7) Uani 1 1 d . . . . .
F7B F 0.3892(12) 0.1642(13) 0.1833(9) 0.075(4) Uani 0.181(4) 1 d D U P A -2
F8B F 0.4867(15) 0.0201(9) 0.2343(10) 0.075(4) Uani 0.181(4) 1 d D U P A -2
C52B C 0.4553(10) 0.1758(11) 0.2310(8) 0.046(3) Uani 0.181(4) 1 d D U P A -2
C53B C 0.5024(12) 0.1041(7) 0.2611(8) 0.047(3) Uani 0.181(4) 1 d DG U P A -2
C54B C 0.5741(10) 0.1213(8) 0.3061(7) 0.041(3) Uani 0.181(4) 1 d DG U P A -2
H54B H 0.6056 0.0733 0.3263 0.049 Uiso 0.181(4) 1 calc R . P A -2
C55B C 0.5988(10) 0.2103(10) 0.3211(8) 0.034(3) Uani 0.181(4) 1 d DG U P A -2
H55B H 0.6468 0.2218 0.3513 0.041 Uiso 0.181(4) 1 calc R . P A -2
C56B C 0.5517(14) 0.2820(6) 0.2911(10) 0.042(3) Uani 0.181(4) 1 d DG U P A -2
H56B H 0.5682 0.3415 0.3011 0.051 Uiso 0.181(4) 1 calc R . P A -2
C57B C 0.4800(13) 0.2648(9) 0.2460(10) 0.038(3) Uani 0.181(4) 1 d DG U P A -2
H57B H 0.4485 0.3128 0.2259 0.046 Uiso 0.181(4) 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
Cl1 P1 2.0182(8) . ?
P1 C1 1.739(3) . ?
P1 C2 1.789(3) . ?
P1 C8 1.808(3) . ?
P2 C1 1.789(3) . ?
P2 C14 1.818(3) . ?
P2 C20 1.823(3) . ?
P2 C26 1.802(3) . ?
P3 C1 1.786(2) . ?
P3 C32 1.801(3) . ?
P3 C38 1.803(3) . ?
P3 C44 1.799(3) . ?
C2 C3 1.403(4) . ?
C2 C7 1.401(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(4) . ?
C8 C13 1.399(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(4) . ?
C14 C19 1.398(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(4) . ?
C20 C25 1.404(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(4) . ?
C26 C31 1.401(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.399(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.403(3) . ?
C32 C37 1.393(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.396(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(4) . ?
C38 C43 1.408(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.396(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.405(4) . ?
C44 C49 1.393(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.394(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.409(4) . ?
C49 H49 0.9300 . ?
S2 O4 1.436(2) . ?
S2 O5 1.442(2) . ?
S2 O6 1.453(2) . ?
S2 C51 1.835(3) . ?
F4 C51 1.345(3) . ?
F5 C51 1.325(3) . ?
F6 C51 1.344(4) . ?
F7A C52A 1.356(16) . ?
F8A C53A 1.342(13) . ?
C52A C53A 1.3900 . ?
C52A C57A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9300 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9300 . ?
C56A C57A 1.3900 . ?
C57A H57A 0.9300 . ?
S1 O1 1.449(3) . ?
S1 O2 1.435(2) . ?
S1 O3 1.437(2) . ?
S1 C50 1.828(3) . ?
F1 C50 1.330(4) . ?
F2 C50 1.337(4) . ?
F3 C50 1.339(4) . ?
F7B C52B 1.353(17) . ?
F8B C53B 1.374(13) . ?
C52B C53B 1.3900 . ?
C52B C57B 1.3900 . ?
C53B C54B 1.3900 . ?
C54B H54B 0.9300 . ?
C54B C55B 1.3900 . ?
C55B H55B 0.9300 . ?
C55B C56B 1.3900 . ?
C56B H56B 0.9300 . ?
C56B C57B 1.3900 . ?
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
C1 P1 Cl1 111.82(9) . . ?
C1 P1 C2 112.56(12) . . ?
C1 P1 C8 116.25(12) . . ?
C2 P1 Cl1 106.08(9) . . ?
C2 P1 C8 106.15(12) . . ?
C8 P1 Cl1 103.06(9) . . ?
C1 P2 C14 111.29(11) . . ?
C1 P2 C20 111.95(12) . . ?
C1 P2 C26 113.78(12) . . ?
C14 P2 C20 107.57(12) . . ?
C26 P2 C14 107.65(13) . . ?
C26 P2 C20 104.15(12) . . ?
C1 P3 C32 111.06(12) . . ?
C1 P3 C38 114.06(12) . . ?
C1 P3 C44 112.09(12) . . ?
C32 P3 C38 108.43(12) . . ?
C44 P3 C32 108.21(12) . . ?
C44 P3 C38 102.51(12) . . ?
P1 C1 P2 119.22(14) . . ?
P1 C1 P3 118.58(14) . . ?
P3 C1 P2 120.85(15) . . ?
C3 C2 P1 118.1(2) . . ?
C7 C2 P1 121.0(2) . . ?
C7 C2 C3 120.5(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C9 C8 P1 118.80(19) . . ?
C13 C8 P1 121.2(2) . . ?
C13 C8 C9 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C15 C14 P2 122.7(2) . . ?
C15 C14 C19 119.9(2) . . ?
C19 C14 P2 117.4(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P2 118.7(2) . . ?
C21 C20 C25 119.5(2) . . ?
C25 C20 P2 121.8(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C27 C26 P2 122.0(2) . . ?
C27 C26 C31 120.1(2) . . ?
C31 C26 P2 117.8(2) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C33 C32 P3 118.31(19) . . ?
C37 C32 P3 122.22(19) . . ?
C37 C32 C33 119.5(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.1(2) . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P3 122.8(2) . . ?
C39 C38 C43 119.9(2) . . ?
C43 C38 P3 117.3(2) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(2) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 120.2 . . ?
C42 C43 C38 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C45 C44 P3 118.7(2) . . ?
C49 C44 P3 121.3(2) . . ?
C49 C44 C45 119.8(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 119.3(2) . . ?
C44 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
O4 S2 O5 115.34(14) . . ?
O4 S2 O6 114.90(14) . . ?
O4 S2 C51 103.48(13) . . ?
O5 S2 O6 114.91(13) . . ?
O5 S2 C51 103.27(13) . . ?
O6 S2 C51 102.42(14) . . ?
F4 C51 S2 111.43(19) . . ?
F5 C51 S2 113.0(2) . . ?
F5 C51 F4 107.7(2) . . ?
F5 C51 F6 107.2(2) . . ?
F6 C51 S2 110.7(2) . . ?
F6 C51 F4 106.5(2) . . ?
F7A C52A C53A 120.6(12) . . ?
F7A C52A C57A 118.6(12) . . ?
C53A C52A C57A 120.0 . . ?
F8A C53A C52A 116.1(12) . . ?
F8A C53A C54A 123.7(12) . . ?
C52A C53A C54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C52A C57A H57A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
O1 S1 C50 102.30(16) . . ?
O2 S1 O1 115.04(17) . . ?
O2 S1 O3 116.05(18) . . ?
O2 S1 C50 102.26(15) . . ?
O3 S1 O1 114.60(15) . . ?
O3 S1 C50 103.84(14) . . ?
F1 C50 S1 111.7(2) . . ?
F1 C50 F2 107.9(3) . . ?
F1 C50 F3 107.6(3) . . ?
F2 C50 S1 111.7(3) . . ?
F2 C50 F3 107.2(2) . . ?
F3 C50 S1 110.6(2) . . ?
F7B C52B C53B 123.1(14) . . ?
F7B C52B C57B 116.6(14) . . ?
C53B C52B C57B 120.0 . . ?
F8B C53B C52B 116.1(12) . . ?
F8B C53B C54B 122.2(12) . . ?
C52B C53B C54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C55B C56B C57B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C52B C57B H57B 120.0 . . ?
C56B C57B C52B 120.0 . . ?
C56B C57B H57B 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
Cl1 P1 C1 P2 73.62(15) . . . . ?
Cl1 P1 C1 P3 -93.24(14) . . . . ?
Cl1 P1 C2 C3 -170.60(19) . . . . ?
Cl1 P1 C2 C7 16.8(3) . . . . ?
Cl1 P1 C8 C9 -141.4(2) . . . . ?
Cl1 P1 C8 C13 33.0(2) . . . . ?
P1 C2 C3 C4 -173.1(2) . . . . ?
P1 C2 C7 C6 174.8(2) . . . . ?
P1 C8 C9 C10 174.4(2) . . . . ?
P1 C8 C13 C12 -175.6(2) . . . . ?
P2 C14 C15 C16 179.5(2) . . . . ?
P2 C14 C19 C18 -178.9(2) . . . . ?
P2 C20 C21 C22 179.0(2) . . . . ?
P2 C20 C25 C24 -178.0(2) . . . . ?
P2 C26 C27 C28 -178.9(2) . . . . ?
P2 C26 C31 C30 179.8(2) . . . . ?
P3 C32 C33 C34 179.6(2) . . . . ?
P3 C32 C37 C36 -179.0(2) . . . . ?
P3 C38 C39 C40 179.9(2) . . . . ?
P3 C38 C43 C42 -180.0(2) . . . . ?
P3 C44 C45 C46 176.2(2) . . . . ?
P3 C44 C49 C48 -175.0(2) . . . . ?
C1 P1 C2 C3 -48.0(2) . . . . ?
C1 P1 C2 C7 139.4(2) . . . . ?
C1 P1 C8 C9 95.9(2) . . . . ?
C1 P1 C8 C13 -89.7(2) . . . . ?
C1 P2 C14 C15 -122.0(2) . . . . ?
C1 P2 C14 C19 56.6(2) . . . . ?
C1 P2 C20 C21 103.8(2) . . . . ?
C1 P2 C20 C25 -78.8(3) . . . . ?
C1 P2 C26 C27 -7.7(3) . . . . ?
C1 P2 C26 C31 175.5(2) . . . . ?
C1 P3 C32 C33 47.3(2) . . . . ?
C1 P3 C32 C37 -132.8(2) . . . . ?
C1 P3 C38 C39 5.4(3) . . . . ?
C1 P3 C38 C43 -172.9(2) . . . . ?
C1 P3 C44 C45 74.1(2) . . . . ?
C1 P3 C44 C49 -111.4(2) . . . . ?
C2 P1 C1 P2 -45.69(18) . . . . ?
C2 P1 C1 P3 147.46(14) . . . . ?
C2 P1 C8 C9 -30.1(2) . . . . ?
C2 P1 C8 C13 144.3(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C3 C2 C7 C6 2.4(4) . . . . ?
C3 C4 C5 C6 2.0(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C2 -2.2(5) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C8 P1 C1 P2 -168.42(13) . . . . ?
C8 P1 C1 P3 24.72(19) . . . . ?
C8 P1 C2 C3 80.2(2) . . . . ?
C8 P1 C2 C7 -92.4(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C8 C13 C12 -1.3(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 C8 2.1(4) . . . . ?
C13 C8 C9 C10 -0.1(4) . . . . ?
C14 P2 C1 P1 -122.51(15) . . . . ?
C14 P2 C1 P3 44.04(18) . . . . ?
C14 P2 C20 C21 -133.7(2) . . . . ?
C14 P2 C20 C25 43.8(3) . . . . ?
C14 P2 C26 C27 -131.5(2) . . . . ?
C14 P2 C26 C31 51.6(3) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C14 C19 C18 -0.3(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C19 C14 C15 C16 1.0(4) . . . . ?
C20 P2 C1 P1 -2.09(19) . . . . ?
C20 P2 C1 P3 164.46(14) . . . . ?
C20 P2 C14 C15 115.1(2) . . . . ?
C20 P2 C14 C19 -66.4(2) . . . . ?
C20 P2 C26 C27 114.5(2) . . . . ?
C20 P2 C26 C31 -62.4(2) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C21 C20 C25 C24 -0.5(4) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
C23 C24 C25 C20 -1.0(4) . . . . ?
C25 C20 C21 C22 1.5(4) . . . . ?
C26 P2 C1 P1 115.66(16) . . . . ?
C26 P2 C1 P3 -77.79(18) . . . . ?
C26 P2 C14 C15 3.4(2) . . . . ?
C26 P2 C14 C19 -178.06(19) . . . . ?
C26 P2 C20 C21 -19.6(3) . . . . ?
C26 P2 C20 C25 157.9(2) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C26 C31 C30 2.9(4) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C26 -1.7(5) . . . . ?
C31 C26 C27 C28 -2.1(4) . . . . ?
C32 P3 C1 P1 45.83(18) . . . . ?
C32 P3 C1 P2 -120.81(15) . . . . ?
C32 P3 C38 C39 -118.9(2) . . . . ?
C32 P3 C38 C43 62.8(2) . . . . ?
C32 P3 C44 C45 -163.12(19) . . . . ?
C32 P3 C44 C49 11.5(2) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C32 C37 C36 0.8(4) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C32 -0.8(4) . . . . ?
C37 C32 C33 C34 -0.2(4) . . . . ?
C38 P3 C1 P1 -77.06(17) . . . . ?
C38 P3 C1 P2 116.30(16) . . . . ?
C38 P3 C32 C33 173.4(2) . . . . ?
C38 P3 C32 C37 -6.8(3) . . . . ?
C38 P3 C44 C45 -48.7(2) . . . . ?
C38 P3 C44 C49 125.9(2) . . . . ?
C38 C39 C40 C41 1.1(4) . . . . ?
C39 C38 C43 C42 1.7(4) . . . . ?
C39 C40 C41 C42 -0.2(4) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C41 C42 C43 C38 -0.8(4) . . . . ?
C43 C38 C39 C40 -1.8(4) . . . . ?
C44 P3 C1 P1 167.00(13) . . . . ?
C44 P3 C1 P2 0.37(19) . . . . ?
C44 P3 C32 C33 -76.1(2) . . . . ?
C44 P3 C32 C37 103.7(2) . . . . ?
C44 P3 C38 C39 126.8(2) . . . . ?
C44 P3 C38 C43 -51.5(2) . . . . ?
C44 C45 C46 C47 -1.7(4) . . . . ?
C45 C44 C49 C48 -0.5(4) . . . . ?
C45 C46 C47 C48 0.8(4) . . . . ?
C46 C47 C48 C49 0.2(4) . . . . ?
C47 C48 C49 C44 -0.3(4) . . . . ?
C49 C44 C45 C46 1.5(4) . . . . ?
O4 S2 C51 F4 -53.8(2) . . . . ?
O4 S2 C51 F5 67.6(2) . . . . ?
O4 S2 C51 F6 -172.1(2) . . . . ?
O5 S2 C51 F4 -174.4(2) . . . . ?
O5 S2 C51 F5 -53.0(2) . . . . ?
O5 S2 C51 F6 67.3(2) . . . . ?
O6 S2 C51 F4 65.9(2) . . . . ?
O6 S2 C51 F5 -172.7(2) . . . . ?
O6 S2 C51 F6 -52.4(2) . . . . ?
F7A C52A C53A F8A -5.2(10) . . . . ?
F7A C52A C53A C54A 169.9(19) . . . . ?
F7A C52A C57A C56A -170.1(18) . . . . ?
F8A C53A C54A C55A 175(2) . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C52A C57A C56A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C52A 0.0 . . . . ?
C57A C52A C53A F8A -175.1(18) . . . . ?
C57A C52A C53A C54A 0.0 . . . . ?
O1 S1 C50 F1 55.6(3) . . . . ?
O1 S1 C50 F2 176.6(2) . . . . ?
O1 S1 C50 F3 -64.2(3) . . . . ?
O2 S1 C50 F1 -63.8(3) . . . . ?
O2 S1 C50 F2 57.2(3) . . . . ?
O2 S1 C50 F3 176.4(2) . . . . ?
O3 S1 C50 F1 175.1(2) . . . . ?
O3 S1 C50 F2 -63.9(2) . . . . ?
O3 S1 C50 F3 55.3(3) . . . . ?
F7B C52B C53B F8B 9(2) . . . . ?
F7B C52B C53B C54B 174.4(18) . . . . ?
F7B C52B C57B C56B -174.7(17) . . . . ?
F8B C53B C54B C55B 164(2) . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C52B C57B C56B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C52B 0.0 . . . . ?
C57B C52B C53B F8B -165(2) . . . . ?
C57B C52B C53B C54B 0.0 . . . . ?

_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 2.383
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1569743'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-26
_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 H43 P3, 2(C F3 O3 S), 0.5(C6 H4 F2)'
_chemical_formula_sum            'C55 H45 F7 O6 P3 S2'
_chemical_formula_weight         1091.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C55H47F7O6P3S2
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      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                   17.84904(19)
_cell_length_b                   30.9248(3)
_cell_length_c                   18.15886(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10023.29(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32822
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.5290
_cell_measurement_theta_min      2.4490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.543
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.266
_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    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1209
-1 -1 0 0.1686
1 -1 0 0.2336
0 0 -1 0.3096
0 -1 1 0.2174
-1 -2 -1 0.2096
1 -2 -1 0.2497
-1 -2 1 0.1953
0 5 11 0.2414
-3 -19 -3 0.2497
6 11 -8 0.3525
11 4 0 0.3399
-8 11 5 0.2807
0 -1 0 0.2561
-1 0 0 0.2414
-1 1 -1 0.3548

_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.377
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
0.0004 0.9996 -0.0003 -0.0066 -0.0438 -0.0228
-1.0008 -0.9989 0.0006 -0.0604 0.0766 -0.0206
1.0001 -1.0003 -0.0001 0.0737 0.0109 0.0662
-0.0000 0.0006 -1.0000 -0.0522 -0.0246 0.0622
-0.0004 -1.0002 1.0002 0.0589 0.0684 -0.0394
-1.0012 -1.9979 -0.9991 -0.1060 0.0958 0.0643
0.9997 -1.9992 -0.9998 0.0281 0.0301 0.1512
-1.0012 -1.9992 1.0009 -0.0015 0.1450 -0.0601
0.0019 4.9909 10.9983 0.5411 0.0516 -0.7980
-3.0082 -18.9883 -2.9937 -0.2315 0.8565 0.4890
6.0065 10.9966 -8.0048 -0.0886 -0.8753 0.5075
11.0063 3.9911 -0.0049 0.7107 -0.5365 0.3865
-7.9995 10.9976 4.9996 -0.3483 -0.0957 -0.9088
-0.0004 -0.9996 0.0003 0.0066 0.0438 0.0228
-1.0004 0.0007 0.0003 -0.0670 0.0329 -0.0434
-1.0001 1.0009 -0.9999 -0.1259 -0.0355 -0.0040

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55427
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.888
_diffrn_reflns_theta_min         2.858
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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    1.00    --  -38.50 125.00 -30.00  184
  2  ω    -94.00  -2.00   0.50    1.00    --  -38.50 125.00-180.00  184
  3  ω     23.00  98.00   0.50    1.00    --   42.75-125.00  90.00  150
  4  ω     94.00 178.00   0.50    4.00    --  111.00 125.00 -60.00  168
  5  ω     39.00 121.00   0.50    4.00    --  111.00-125.00-180.00  164
  6  ω     30.00 109.00   0.50    4.00    --  111.00 -94.00 -30.00  158
  7  ω     83.00 178.00   0.50    4.00    --  111.00  61.00   0.00  190
  8  ω     80.00 178.00   0.50    4.00    --  111.00  77.00-150.00  196
  9  ω     30.00 109.00   0.50    4.00    --  111.00 -94.00-150.00  158
 10  ω     31.00 156.00   0.50    4.00    --  111.00 -15.00 -30.00  250
;
_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      0.0670121000
_diffrn_orient_matrix_UB_12      -0.0066583000
_diffrn_orient_matrix_UB_13      0.0522110000
_diffrn_orient_matrix_UB_21      -0.0328591000
_diffrn_orient_matrix_UB_22      -0.0437721000
_diffrn_orient_matrix_UB_23      0.0245610000
_diffrn_orient_matrix_UB_31      0.0433583000
_diffrn_orient_matrix_UB_32      -0.0228150000
_diffrn_orient_matrix_UB_33      -0.0622090000
_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                10404
_reflns_number_total             10480
_reflns_odcompleteness_completeness 99.96
_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         1.095
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         10480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.082
_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)+(0.0464P)²+9.3373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0981
_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. Others
 Fixed Sof: F7(0.5) F8(0.5) C53(0.5) C58(0.5) H58(0.5) C57(0.5) H57(0.5)
 C56(0.5) H56(0.5) C55(0.5) H55(0.5) C54(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C58(H58), C57(H57), C56(H56), C55(H55)
3.b Fitted hexagon refined as free rotating group:
 C53(C58,C57,C56,C55,C54)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
P1 P 0.46889(2) 0.33350(2) 0.74887(2) 0.01161(9) Uani 1 1 d . . . . .
P2 P 0.49491(2) 0.42831(2) 0.79871(2) 0.01159(9) Uani 1 1 d . . . . .
P3 P 0.62503(2) 0.37332(2) 0.73781(2) 0.01056(8) Uani 1 1 d . . . . .
C1 C 0.52927(8) 0.37873(5) 0.76236(8) 0.0124(3) Uani 1 1 d . . . . .
C2 C 0.47348(9) 0.30931(5) 0.65828(9) 0.0167(3) Uani 1 1 d . . . . .
H2A H 0.5155 0.2899 0.6560 0.025 Uiso 1 1 calc GR . . . .
H2B H 0.4793 0.3316 0.6219 0.025 Uiso 1 1 calc GR . . . .
H2C H 0.4281 0.2936 0.6489 0.025 Uiso 1 1 calc GR . . . .
C3 C 0.48643(9) 0.29047(5) 0.81357(9) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.52403(9) 0.29773(5) 0.87935(9) 0.0175(3) Uani 1 1 d . . . . .
H4 H 0.5430 0.3251 0.8896 0.021 Uiso 1 1 calc R . . . .
C5 C 0.53348(10) 0.26444(6) 0.92996(10) 0.0232(4) Uani 1 1 d . . . . .
H5 H 0.5580 0.2696 0.9743 0.028 Uiso 1 1 calc R . . . .
C6 C 0.50623(12) 0.22349(6) 0.91421(11) 0.0300(4) Uani 1 1 d . . . . .
H6 H 0.5125 0.2012 0.9480 0.036 Uiso 1 1 calc R . . . .
C7 C 0.46953(13) 0.21584(6) 0.84784(11) 0.0325(4) Uani 1 1 d . . . . .
H7 H 0.4518 0.1883 0.8372 0.039 Uiso 1 1 calc R . . . .
C8 C 0.45928(10) 0.24903(6) 0.79762(9) 0.0225(3) Uani 1 1 d . . . . .
H8 H 0.4345 0.2438 0.7535 0.027 Uiso 1 1 calc R . . . .
C9 C 0.36991(9) 0.34563(5) 0.75641(9) 0.0156(3) Uani 1 1 d . . . . .
C10 C 0.32871(9) 0.33035(5) 0.81628(10) 0.0191(3) Uani 1 1 d . . . . .
H10 H 0.3528 0.3165 0.8551 0.023 Uiso 1 1 calc R . . . .
C11 C 0.25139(10) 0.33583(6) 0.81764(11) 0.0280(4) Uani 1 1 d . . . . .
H11 H 0.2238 0.3257 0.8575 0.034 Uiso 1 1 calc R . . . .
C12 C 0.21540(11) 0.35636(7) 0.75981(13) 0.0351(5) Uani 1 1 d . . . . .
H12 H 0.1638 0.3605 0.7615 0.042 Uiso 1 1 calc R . . . .
C13 C 0.25582(11) 0.37070(7) 0.69957(12) 0.0322(4) Uani 1 1 d . . . . .
H13 H 0.2312 0.3841 0.6607 0.039 Uiso 1 1 calc R . . . .
C14 C 0.33304(10) 0.36515(6) 0.69676(10) 0.0217(3) Uani 1 1 d . . . . .
H14 H 0.3600 0.3743 0.6558 0.026 Uiso 1 1 calc R . . . .
C15 C 0.42348(9) 0.41741(5) 0.86621(9) 0.0147(3) Uani 1 1 d . . . . .
C16 C 0.44069(9) 0.39207(5) 0.92764(9) 0.0176(3) Uani 1 1 d . . . . .
H16 H 0.4893 0.3821 0.9345 0.021 Uiso 1 1 calc R . . . .
C17 C 0.38538(10) 0.38181(6) 0.97848(9) 0.0221(3) Uani 1 1 d . . . . .
H17 H 0.3971 0.3649 1.0192 0.026 Uiso 1 1 calc R . . . .
C18 C 0.31300(10) 0.39665(6) 0.96884(10) 0.0225(3) Uani 1 1 d . . . . .
H18 H 0.2759 0.3893 1.0026 0.027 Uiso 1 1 calc R . . . .
C19 C 0.29568(9) 0.42249(6) 0.90872(10) 0.0207(3) Uani 1 1 d . . . . .
H19 H 0.2472 0.4329 0.9029 0.025 Uiso 1 1 calc R . . . .
C20 C 0.35021(9) 0.43288(5) 0.85718(9) 0.0169(3) Uani 1 1 d . . . . .
H20 H 0.3382 0.4500 0.8168 0.020 Uiso 1 1 calc R . . . .
C21 C 0.56748(9) 0.46099(5) 0.84126(9) 0.0152(3) Uani 1 1 d . . . . .
C22 C 0.57582(10) 0.46378(5) 0.91764(9) 0.0200(3) Uani 1 1 d . . . . .
H22 H 0.5457 0.4473 0.9485 0.024 Uiso 1 1 calc R . . . .
C23 C 0.62950(11) 0.49140(6) 0.94728(10) 0.0252(4) Uani 1 1 d . . . . .
H23 H 0.6349 0.4934 0.9981 0.030 Uiso 1 1 calc R . . . .
C24 C 0.67489(10) 0.51586(6) 0.90163(11) 0.0265(4) Uani 1 1 d . . . . .
H24 H 0.7115 0.5337 0.9218 0.032 Uiso 1 1 calc R . . . .
C25 C 0.66586(10) 0.51377(6) 0.82561(11) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.6962 0.5304 0.7950 0.029 Uiso 1 1 calc R . . . .
C26 C 0.61164(9) 0.48693(5) 0.79540(9) 0.0180(3) Uani 1 1 d . . . . .
H26 H 0.6046 0.4862 0.7447 0.022 Uiso 1 1 calc R . . . .
C27 C 0.45206(9) 0.46627(5) 0.73592(8) 0.0140(3) Uani 1 1 d . . . . .
C28 C 0.42779(9) 0.45592(5) 0.66563(9) 0.0153(3) Uani 1 1 d . . . . .
H28 H 0.4393 0.4291 0.6454 0.018 Uiso 1 1 calc R . . . .
C29 C 0.38605(10) 0.48584(6) 0.62522(9) 0.0200(3) Uani 1 1 d . . . . .
H29 H 0.3700 0.4790 0.5779 0.024 Uiso 1 1 calc R . . . .
C30 C 0.36853(9) 0.52568(6) 0.65546(10) 0.0210(3) Uani 1 1 d . . . . .
H30 H 0.3394 0.5452 0.6290 0.025 Uiso 1 1 calc R . . . .
C31 C 0.39426(9) 0.53665(5) 0.72526(10) 0.0186(3) Uani 1 1 d . . . . .
H31 H 0.3836 0.5638 0.7447 0.022 Uiso 1 1 calc R . . . .
C32 C 0.43568(9) 0.50729(5) 0.76585(9) 0.0164(3) Uani 1 1 d . . . . .
H32 H 0.4526 0.5146 0.8127 0.020 Uiso 1 1 calc R . . . .
C33 C 0.69273(8) 0.37047(5) 0.81205(8) 0.0130(3) Uani 1 1 d . . . . .
C34 C 0.67576(9) 0.37661(5) 0.88626(9) 0.0159(3) Uani 1 1 d . . . . .
H34 H 0.6269 0.3829 0.9004 0.019 Uiso 1 1 calc R . . . .
C35 C 0.73190(10) 0.37333(6) 0.93921(9) 0.0198(3) Uani 1 1 d . . . . .
H35 H 0.7205 0.3775 0.9887 0.024 Uiso 1 1 calc R . . . .
C36 C 0.80476(9) 0.36383(6) 0.91836(9) 0.0199(3) Uani 1 1 d . . . . .
H36 H 0.8423 0.3622 0.9538 0.024 Uiso 1 1 calc R . . . .
C37 C 0.82192(9) 0.35667(5) 0.84456(9) 0.0174(3) Uani 1 1 d . . . . .
H37 H 0.8707 0.3498 0.8308 0.021 Uiso 1 1 calc R . . . .
C38 C 0.76630(9) 0.35975(5) 0.79151(9) 0.0146(3) Uani 1 1 d . . . . .
H38 H 0.7777 0.3547 0.7423 0.018 Uiso 1 1 calc R . . . .
C39 C 0.64117(8) 0.32287(5) 0.68954(8) 0.0137(3) Uani 1 1 d . . . . .
C40 C 0.64573(9) 0.28434(5) 0.72980(9) 0.0160(3) Uani 1 1 d . . . . .
H40 H 0.6444 0.2849 0.7810 0.019 Uiso 1 1 calc R . . . .
C41 C 0.65230(9) 0.24513(5) 0.69267(10) 0.0198(3) Uani 1 1 d . . . . .
H41 H 0.6537 0.2194 0.7191 0.024 Uiso 1 1 calc R . . . .
C42 C 0.65681(9) 0.24426(5) 0.61636(10) 0.0216(3) Uani 1 1 d . . . . .
H42 H 0.6601 0.2179 0.5918 0.026 Uiso 1 1 calc R . . . .
C43 C 0.65642(10) 0.28264(6) 0.57677(9) 0.0208(3) Uani 1 1 d . . . . .
H43 H 0.6614 0.2820 0.5258 0.025 Uiso 1 1 calc R . . . .
C44 C 0.64857(9) 0.32194(5) 0.61296(9) 0.0170(3) Uani 1 1 d . . . . .
H44 H 0.6482 0.3476 0.5863 0.020 Uiso 1 1 calc R . . . .
C45 C 0.65283(8) 0.41531(5) 0.67449(8) 0.0126(3) Uani 1 1 d . . . . .
C46 C 0.72235(9) 0.43581(5) 0.67897(9) 0.0159(3) Uani 1 1 d . . . . .
H46 H 0.7546 0.4297 0.7179 0.019 Uiso 1 1 calc R . . . .
C47 C 0.74316(10) 0.46526(6) 0.62518(10) 0.0208(3) Uani 1 1 d . . . . .
H47 H 0.7896 0.4788 0.6278 0.025 Uiso 1 1 calc R . . . .
C48 C 0.69485(10) 0.47464(6) 0.56740(10) 0.0220(3) Uani 1 1 d . . . . .
H48 H 0.7089 0.4946 0.5317 0.026 Uiso 1 1 calc R . . . .
C49 C 0.62571(9) 0.45428(5) 0.56273(9) 0.0192(3) Uani 1 1 d . . . . .
H49 H 0.5935 0.4606 0.5239 0.023 Uiso 1 1 calc R . . . .
C50 C 0.60465(9) 0.42450(5) 0.61584(9) 0.0148(3) Uani 1 1 d . . . . .
H50 H 0.5585 0.4106 0.6125 0.018 Uiso 1 1 calc R . . . .
S2 S 0.40850(2) 0.38608(2) 0.48042(2) 0.02077(10) Uani 1 1 d . . . . .
F4 F 0.47493(7) 0.45720(4) 0.43801(7) 0.0345(3) Uani 1 1 d . . . . .
F5 F 0.50363(7) 0.40079(5) 0.37488(7) 0.0432(3) Uani 1 1 d . . . . .
F6 F 0.39650(8) 0.43170(5) 0.35938(7) 0.0441(3) Uani 1 1 d . . . . .
O4 O 0.35360(8) 0.41305(5) 0.51595(8) 0.0370(4) Uani 1 1 d . . . . .
O5 O 0.37860(8) 0.35024(4) 0.43972(8) 0.0306(3) Uani 1 1 d . . . . .
O6 O 0.47334(9) 0.37664(5) 0.52518(9) 0.0380(4) Uani 1 1 d . . . . .
C52 C 0.44785(10) 0.42074(6) 0.40934(10) 0.0235(4) Uani 1 1 d . . . . .
F7 F 0.2089(3) 0.29552(18) 0.4834(3) 0.115(2) Uani 0.5 1 d . . P A -1
F8 F 0.1556(3) 0.2787(2) 0.6134(4) 0.096(2) Uani 0.5 1 d . . P A -1
C53 C 0.24910(19) 0.27171(12) 0.5268(2) 0.0634(16) Uani 0.5 1 d . . P A -1
C58 C 0.3192(2) 0.25608(11) 0.50672(17) 0.0524(13) Uani 0.5 1 d G . P A -1
H58 H 0.3389 0.2626 0.4606 0.063 Uiso 0.5 1 calc R . P A -1
C57 C 0.35993(15) 0.23071(10) 0.5556(2) 0.0369(10) Uani 0.5 1 d G . P A -1
H57 H 0.4068 0.2202 0.5422 0.044 Uiso 0.5 1 calc R . P A -1
C56 C 0.33055(19) 0.22097(11) 0.62453(17) 0.0388(19) Uani 0.5 1 d G . P A -1
H56 H 0.3578 0.2040 0.6572 0.047 Uiso 0.5 1 calc R . P A -1
C55 C 0.2604(2) 0.23660(12) 0.64456(16) 0.0475(12) Uani 0.5 1 d G . P A -1
H55 H 0.2408 0.2301 0.6907 0.057 Uiso 0.5 1 calc R . P A -1
C54 C 0.21971(15) 0.26197(12) 0.5957(2) 0.0471(12) Uani 0.5 1 d G . P A -1
S1 S 0.58434(2) 0.37748(2) 0.09805(2) 0.01836(9) Uani 1 1 d . . . . .
F1 F 0.44407(7) 0.37649(5) 0.14455(7) 0.0440(3) Uani 1 1 d . . . . .
F2 F 0.50279(8) 0.31653(4) 0.15886(8) 0.0468(3) Uani 1 1 d . . . . .
F3 F 0.52559(8) 0.37026(5) 0.23040(6) 0.0463(4) Uani 1 1 d . . . . .
O1 O 0.57577(9) 0.42368(4) 0.09652(8) 0.0324(3) Uani 1 1 d . . . . .
O2 O 0.56629(7) 0.35542(4) 0.03041(7) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.65139(7) 0.36195(4) 0.13367(7) 0.0276(3) Uani 1 1 d . . . . .
C51 C 0.51035(11) 0.35959(7) 0.16089(10) 0.0278(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
P1 C1 1.7825(15) . ?
P1 C2 1.8091(16) . ?
P1 C3 1.8025(16) . ?
P1 C9 1.8113(16) . ?
P2 C1 1.7784(15) . ?
P2 C15 1.8004(16) . ?
P2 C21 1.8155(16) . ?
P2 C27 1.8065(16) . ?
P3 C1 1.7743(15) . ?
P3 C33 1.8126(16) . ?
P3 C39 1.8127(15) . ?
P3 C45 1.8039(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.388(2) . ?
C3 C8 1.400(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(2) . ?
C9 C14 1.404(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(2) . ?
C15 C20 1.402(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(2) . ?
C21 C26 1.399(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(2) . ?
C27 C32 1.411(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(2) . ?
C33 C38 1.405(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.400(2) . ?
C39 C44 1.397(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.392(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.396(2) . ?
C45 C50 1.398(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.386(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.389(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.388(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.385(2) . ?
C50 H50 0.9300 . ?
S2 O4 1.4396(15) . ?
S2 O5 1.4351(13) . ?
S2 O6 1.4440(14) . ?
S2 C52 1.8188(19) . ?
F4 C52 1.333(2) . ?
F5 C52 1.328(2) . ?
F6 C52 1.333(2) . ?
F7 C53 1.295(5) . ?
F8 C54 1.297(5) . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C56 1.3900 . ?
C56 H56 0.9300 . ?
C56 C55 1.3900 . ?
C55 H55 0.9300 . ?
C55 C54 1.3900 . ?
S1 O1 1.4370(13) . ?
S1 O2 1.4415(12) . ?
S1 O3 1.4426(13) . ?
S1 C51 1.831(2) . ?
F1 C51 1.327(2) . ?
F2 C51 1.339(2) . ?
F3 C51 1.333(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
C1 P1 C2 114.96(7) . . ?
C1 P1 C3 112.63(7) . . ?
C1 P1 C9 114.64(7) . . ?
C2 P1 C9 101.45(7) . . ?
C3 P1 C2 106.23(7) . . ?
C3 P1 C9 105.84(7) . . ?
C1 P2 C15 109.61(7) . . ?
C1 P2 C21 113.07(7) . . ?
C1 P2 C27 118.16(7) . . ?
C15 P2 C21 108.64(7) . . ?
C15 P2 C27 104.57(7) . . ?
C27 P2 C21 102.06(7) . . ?
C1 P3 C33 117.39(7) . . ?
C1 P3 C39 110.84(7) . . ?
C1 P3 C45 110.93(7) . . ?
C33 P3 C39 102.23(7) . . ?
C45 P3 C33 109.01(7) . . ?
C45 P3 C39 105.52(7) . . ?
P2 C1 P1 121.26(9) . . ?
P3 C1 P1 118.29(8) . . ?
P3 C1 P2 120.44(8) . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 121.68(12) . . ?
C4 C3 C8 119.56(15) . . ?
C8 C3 P1 118.73(12) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.50(15) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.83(16) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.93(17) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.41(17) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 120.1 . . ?
C7 C8 C3 119.75(16) . . ?
C7 C8 H8 120.1 . . ?
C10 C9 P1 120.20(13) . . ?
C10 C9 C14 120.00(15) . . ?
C14 C9 P1 119.20(13) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.71(17) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.18(18) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.30(18) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.43(19) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.32(17) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 P2 119.52(12) . . ?
C16 C15 C20 119.32(15) . . ?
C20 C15 P2 121.14(12) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.17(15) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.30(16) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.94(16) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.49(16) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.76(15) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P2 122.19(13) . . ?
C22 C21 C26 119.68(15) . . ?
C26 C21 P2 117.89(12) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.67(16) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.44(17) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.08(16) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.04(17) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.02(16) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 P2 124.32(12) . . ?
C28 C27 C32 119.86(14) . . ?
C32 C27 P2 115.41(12) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.86(15) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.11(16) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.28(15) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.14(15) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.71(15) . . ?
C31 C32 H32 120.1 . . ?
C34 C33 P3 124.56(12) . . ?
C34 C33 C38 119.47(14) . . ?
C38 C33 P3 115.92(11) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.07(15) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.14(15) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.20(15) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.02(15) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.06(14) . . ?
C37 C38 H38 120.0 . . ?
C40 C39 P3 119.29(12) . . ?
C44 C39 P3 120.92(12) . . ?
C44 C39 C40 119.78(14) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.55(15) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.34(16) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.01(15) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.25(16) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 119.90(15) . . ?
C43 C44 H44 120.0 . . ?
C46 C45 P3 122.30(12) . . ?
C46 C45 C50 119.91(14) . . ?
C50 C45 P3 117.57(12) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.71(15) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.21(15) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.24(15) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.01(15) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 119.91(15) . . ?
C49 C50 H50 120.0 . . ?
O4 S2 O6 114.23(10) . . ?
O4 S2 C52 103.85(9) . . ?
O5 S2 O4 115.17(9) . . ?
O5 S2 O6 115.58(9) . . ?
O5 S2 C52 103.49(9) . . ?
O6 S2 C52 102.07(9) . . ?
F4 C52 S2 111.19(13) . . ?
F4 C52 F6 107.45(15) . . ?
F5 C52 S2 110.49(13) . . ?
F5 C52 F4 107.77(15) . . ?
F5 C52 F6 108.23(16) . . ?
F6 C52 S2 111.55(13) . . ?
F7 C53 C58 122.5(4) . . ?
F7 C53 C54 117.5(4) . . ?
C58 C53 C54 120.0 . . ?
C53 C58 H58 120.0 . . ?
C53 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
F8 C54 C53 118.1(4) . . ?
F8 C54 C55 121.9(4) . . ?
C55 C54 C53 120.0 . . ?
O1 S1 O2 115.48(8) . . ?
O1 S1 O3 115.34(9) . . ?
O1 S1 C51 103.63(9) . . ?
O2 S1 O3 114.19(8) . . ?
O2 S1 C51 103.11(8) . . ?
O3 S1 C51 102.61(9) . . ?
F1 C51 S1 112.62(14) . . ?
F1 C51 F2 107.21(16) . . ?
F1 C51 F3 107.24(17) . . ?
F2 C51 S1 110.86(14) . . ?
F3 C51 S1 111.61(13) . . ?
F3 C51 F2 107.03(17) . . ?

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 C3 C4 C5 176.71(13) . . . . ?
P1 C3 C8 C7 -177.48(16) . . . . ?
P1 C9 C10 C11 -173.13(13) . . . . ?
P1 C9 C14 C13 173.86(14) . . . . ?
P2 C15 C16 C17 -177.16(13) . . . . ?
P2 C15 C20 C19 177.44(12) . . . . ?
P2 C21 C22 C23 -176.08(13) . . . . ?
P2 C21 C26 C25 177.46(13) . . . . ?
P2 C27 C28 C29 171.06(13) . . . . ?
P2 C27 C32 C31 -171.71(13) . . . . ?
P3 C33 C34 C35 179.41(12) . . . . ?
P3 C33 C38 C37 -179.80(12) . . . . ?
P3 C39 C40 C41 175.05(12) . . . . ?
P3 C39 C44 C43 -176.15(12) . . . . ?
P3 C45 C46 C47 174.62(13) . . . . ?
P3 C45 C50 C49 -175.46(12) . . . . ?
C1 P1 C3 C4 19.71(16) . . . . ?
C1 P1 C3 C8 -162.22(13) . . . . ?
C1 P1 C9 C10 -109.93(14) . . . . ?
C1 P1 C9 C14 79.00(15) . . . . ?
C1 P2 C15 C16 58.50(14) . . . . ?
C1 P2 C15 C20 -119.64(13) . . . . ?
C1 P2 C21 C22 -103.08(14) . . . . ?
C1 P2 C21 C26 82.64(14) . . . . ?
C1 P2 C27 C28 16.13(17) . . . . ?
C1 P2 C27 C32 -171.34(11) . . . . ?
C1 P3 C33 C34 -6.84(16) . . . . ?
C1 P3 C33 C38 170.82(11) . . . . ?
C1 P3 C39 C40 -78.03(14) . . . . ?
C1 P3 C39 C44 101.52(14) . . . . ?
C1 P3 C45 C46 140.36(13) . . . . ?
C1 P3 C45 C50 -44.98(14) . . . . ?
C2 P1 C1 P2 129.29(10) . . . . ?
C2 P1 C1 P3 -50.19(12) . . . . ?
C2 P1 C3 C4 146.40(13) . . . . ?
C2 P1 C3 C8 -35.53(15) . . . . ?
C2 P1 C9 C10 125.56(14) . . . . ?
C2 P1 C9 C14 -45.52(15) . . . . ?
C3 P1 C1 P2 -108.84(10) . . . . ?
C3 P1 C1 P3 71.67(11) . . . . ?
C3 P1 C9 C10 14.83(15) . . . . ?
C3 P1 C9 C14 -156.24(13) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C3 C8 C7 0.6(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 C3 0.4(3) . . . . ?
C8 C3 C4 C5 -1.3(2) . . . . ?
C9 P1 C1 P2 12.26(12) . . . . ?
C9 P1 C1 P3 -167.22(8) . . . . ?
C9 P1 C3 C4 -106.29(14) . . . . ?
C9 P1 C3 C8 71.78(15) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C9 C14 C13 2.8(3) . . . . ?
C10 C11 C12 C13 1.4(3) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C13 C14 C9 -1.3(3) . . . . ?
C14 C9 C10 C11 -2.1(2) . . . . ?
C15 P2 C1 P1 35.49(12) . . . . ?
C15 P2 C1 P3 -145.03(9) . . . . ?
C15 P2 C21 C22 18.84(16) . . . . ?
C15 P2 C21 C26 -155.44(12) . . . . ?
C15 P2 C27 C28 -106.03(14) . . . . ?
C15 P2 C27 C32 66.50(13) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C15 C20 C19 -0.7(2) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C18 C19 C20 C15 -0.5(2) . . . . ?
C20 C15 C16 C17 1.0(2) . . . . ?
C21 P2 C1 P1 156.87(9) . . . . ?
C21 P2 C1 P3 -23.66(12) . . . . ?
C21 P2 C15 C16 -65.51(14) . . . . ?
C21 P2 C15 C20 116.36(13) . . . . ?
C21 P2 C27 C28 140.81(14) . . . . ?
C21 P2 C27 C32 -46.66(13) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C21 C26 C25 3.0(2) . . . . ?
C22 C23 C24 C25 1.6(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C21 -1.9(3) . . . . ?
C26 C21 C22 C23 -1.9(2) . . . . ?
C27 P2 C1 P1 -84.08(11) . . . . ?
C27 P2 C1 P3 95.39(10) . . . . ?
C27 P2 C15 C16 -173.89(13) . . . . ?
C27 P2 C15 C20 7.97(15) . . . . ?
C27 P2 C21 C22 128.93(14) . . . . ?
C27 P2 C21 C26 -45.35(14) . . . . ?
C27 C28 C29 C30 -0.4(2) . . . . ?
C28 C27 C32 C31 1.2(2) . . . . ?
C28 C29 C30 C31 2.0(3) . . . . ?
C29 C30 C31 C32 -1.9(3) . . . . ?
C30 C31 C32 C27 0.4(2) . . . . ?
C32 C27 C28 C29 -1.2(2) . . . . ?
C33 P3 C1 P1 -108.57(10) . . . . ?
C33 P3 C1 P2 71.94(11) . . . . ?
C33 P3 C39 C40 47.85(14) . . . . ?
C33 P3 C39 C44 -132.60(13) . . . . ?
C33 P3 C45 C46 9.62(15) . . . . ?
C33 P3 C45 C50 -175.73(12) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
C34 C33 C38 C37 -2.0(2) . . . . ?
C34 C35 C36 C37 -1.3(3) . . . . ?
C35 C36 C37 C38 1.1(3) . . . . ?
C36 C37 C38 C33 0.6(2) . . . . ?
C38 C33 C34 C35 1.8(2) . . . . ?
C39 P3 C1 P1 8.33(12) . . . . ?
C39 P3 C1 P2 -171.16(9) . . . . ?
C39 P3 C33 C34 -128.32(14) . . . . ?
C39 P3 C33 C38 49.34(13) . . . . ?
C39 P3 C45 C46 -99.54(14) . . . . ?
C39 P3 C45 C50 75.12(13) . . . . ?
C39 C40 C41 C42 2.1(2) . . . . ?
C40 C39 C44 C43 3.4(2) . . . . ?
C40 C41 C42 C43 1.4(3) . . . . ?
C41 C42 C43 C44 -2.5(3) . . . . ?
C42 C43 C44 C39 0.1(2) . . . . ?
C44 C39 C40 C41 -4.5(2) . . . . ?
C45 P3 C1 P1 125.21(9) . . . . ?
C45 P3 C1 P2 -54.28(11) . . . . ?
C45 P3 C33 C34 120.31(14) . . . . ?
C45 P3 C33 C38 -62.02(13) . . . . ?
C45 P3 C39 C40 161.81(12) . . . . ?
C45 P3 C39 C44 -18.64(15) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C46 C45 C50 C49 -0.7(2) . . . . ?
C46 C47 C48 C49 -0.6(3) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C48 C49 C50 C45 0.6(2) . . . . ?
C50 C45 C46 C47 0.1(2) . . . . ?
O4 S2 C52 F4 56.09(14) . . . . ?
O4 S2 C52 F5 175.72(13) . . . . ?
O4 S2 C52 F6 -63.84(15) . . . . ?
O5 S2 C52 F4 176.73(12) . . . . ?
O5 S2 C52 F5 -63.64(15) . . . . ?
O5 S2 C52 F6 56.80(15) . . . . ?
O6 S2 C52 F4 -62.92(15) . . . . ?
O6 S2 C52 F5 56.71(15) . . . . ?
O6 S2 C52 F6 177.15(14) . . . . ?
F7 C53 C58 C57 179.9(5) . . . . ?
F7 C53 C54 F8 -2.8(5) . . . . ?
F7 C53 C54 C55 -179.9(5) . . . . ?
C53 C58 C57 C56 0.0 . . . . ?
C58 C53 C54 F8 177.1(5) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C56 C55 C54 F8 -177.0(5) . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
O1 S1 C51 F1 49.59(16) . . . . ?
O1 S1 C51 F2 169.70(14) . . . . ?
O1 S1 C51 F3 -71.09(17) . . . . ?
O2 S1 C51 F1 -71.14(15) . . . . ?
O2 S1 C51 F2 48.97(15) . . . . ?
O2 S1 C51 F3 168.17(15) . . . . ?
O3 S1 C51 F1 169.96(14) . . . . ?
O3 S1 C51 F2 -69.93(15) . . . . ?
O3 S1 C51 F3 49.27(17) . . . . ?

_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 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.771
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1569742'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_audit_creation_date             2015-11-03
_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 P3, 2(C F3 O3 S), 2(C6 H4 F2)'
_chemical_formula_sum            'C63 H49 F10 O6 P3 S2'
_chemical_formula_weight         1249.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C252 H196 F40 O24 P12 S8 '
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/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                   15.9661(2)
_cell_length_b                   19.1154(2)
_cell_length_c                   19.1052(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.8998(14)
_cell_angle_gamma                90
_cell_volume                     5683.74(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16896
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      76.1960
_cell_measurement_theta_min      3.6590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.960
_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    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0131
0 -1 0 0.0235
0 1 0 0.0235
0 0 -1 0.1788
0 0 1 0.1788
1 0 0 0.0131

_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.026
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
-0.9996 -0.0002 0.0005 0.0705 0.0671 0.0179
-0.0001 -0.9995 0.0005 0.0372 -0.0209 -0.0684
0.0001 0.9995 -0.0005 -0.0372 0.0209 0.0684
-0.0001 -0.0005 -0.9994 0.0558 -0.0428 0.0435
0.0001 0.0005 0.9994 -0.0558 0.0428 -0.0435
0.9996 0.0002 -0.0005 -0.0705 -0.0671 -0.0179

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.794
_diffrn_reflns_theta_min         2.839
_diffrn_ambient_environment      air
_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 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -12.00   0.50   12.00    --  -38.50 -57.00-150.00  192
  2  ω    -62.00  32.00   0.50   12.00    --  -38.50  57.00   0.00  188
  3  ω     43.00  98.00   0.50   12.00    --   42.75-125.00-180.00  110
  4  ω     84.00 109.00   0.50   48.00    --  111.00 -94.00 -90.00   50
  5  ω    114.00 141.00   0.50   48.00    --  111.00 -77.00-150.00   54
  6  ω     30.00 108.00   0.50   48.00    --  111.00 -94.00-180.00  156
  7  ω     37.00  72.00   0.50   48.00    --  111.00 -77.00-150.00   70
  8  ω     64.00 107.00   0.50   48.00    --  111.00 -94.00   0.00   86
  9  ω    139.00 177.00   0.50   48.00    --  111.00   0.00-120.00   76
 10  ω     41.00  70.00   0.50   48.00    --  111.00 -61.00 120.00   58
 11  ω     90.00 118.00   0.50   48.00    --  111.00 -61.00 120.00   56
 12  ω     36.00 133.00   0.50   48.00    --  111.00 -30.00-180.00  194
 13  ω     26.00  53.00   0.50   48.00    --  111.00   0.00-120.00   54
 14  ω     70.00 112.00   0.50   48.00    --  111.00   0.00-120.00   84
 15  ω     30.00  99.00   0.50   48.00    --  111.00 -94.00  60.00  138
 16  ω     40.00 129.00   0.50   48.00    --  111.00 -45.00 -60.00  178
 17  ω     50.00  98.00   0.50   48.00    --  111.00 -94.00-120.00   96
 18  ω     30.00  67.00   0.50   48.00    --  111.00 -94.00 -90.00   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      -0.0705287000
_diffrn_orient_matrix_UB_12      -0.0372765000
_diffrn_orient_matrix_UB_13      -0.0557865000
_diffrn_orient_matrix_UB_21      -0.0671111000
_diffrn_orient_matrix_UB_22      0.0209388000
_diffrn_orient_matrix_UB_23      0.0427930000
_diffrn_orient_matrix_UB_31      -0.0178987000
_diffrn_orient_matrix_UB_32      0.0683772000
_diffrn_orient_matrix_UB_33      -0.0435526000
_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                10249
_reflns_number_total             11801
_reflns_odcompleteness_completeness 99.98
_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         0.632
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         11801
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.036
_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)+(0.0592P)²+3.0565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C53A \\sim C54A \\sim C52A \\sim F11A \\sim C55A \\sim C57A \\sim F10A \\sim
C56A \\sim C55B \\sim C52B \\sim C57B \\sim C53B \\sim F7B \\sim C56B \\sim
C54B \\sim F8B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
F12A \\sim C59A \\sim C60A \\sim C58A \\sim F13A \\sim C61A \\sim C63A \\sim
C62A \\sim C59B \\sim C60B \\sim C58B \\sim F10B \\sim C61B \\sim C63B \\sim
F9B \\sim C62B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F8A) = Uanis(F6B)
Uanis(O6A) = Uanis(O4B)
3. Others
 Sof(S2B)=Sof(F4B)=Sof(O6B)=Sof(F5B)=Sof(C51B)=Sof(F6B)=Sof(O5B)=Sof(O4B)=1-
 FVAR(1)
 Sof(S2A)=Sof(O5A)=Sof(O6A)=Sof(F8A)=Sof(F7A)=Sof(F9A)=Sof(O4A)=Sof(C51A)=
 FVAR(1)
 Sof(C59B)=Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61B)=Sof(C62B)=Sof(H62B)=
 Sof(C63B)=Sof(H63B)=Sof(C58B)=Sof(F9B)=Sof(F10B)=1-FVAR(2)
 Sof(C59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=
 Sof(C63A)=Sof(H63A)=Sof(C58A)=Sof(F12A)=Sof(F13A)=FVAR(2)
 Sof(C52B)=Sof(C57B)=Sof(H57B)=Sof(C56B)=Sof(H56B)=Sof(C55B)=Sof(H55B)=
 Sof(C54B)=Sof(H54B)=Sof(C53B)=Sof(F8B)=Sof(F7B)=1-FVAR(3)
 Sof(C53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=
 Sof(C57A)=Sof(H57A)=Sof(C52A)=Sof(F10A)=Sof(F11A)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C60B(H60B), C61B(H61B), C62B(H62B), C63B(H63B), C60A(H60A), C61A(H61A),
 C62A(H62A), C63A(H63A), C57B(H57B), C56B(H56B), C55B(H55B), C54B(H54B),
 C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A), C30(H30), C16(H16), C40(H40),
 C3(H3), C42(H42), C31(H31), C37(H37), C43(H43), C15(H15), C27(H27), C29(H29),
 C19(H19), C33(H33), C9(H9), C41(H41), C28(H28), C17(H17), C34(H34), C12(H12),
 C36(H36), C5(H5), C25(H25), C7(H7), C13(H13), C6(H6), C11(H11), C39(H39),
 C4(H4), C10(H10), C23(H23), C46(H46), C48(H48), C24(H24), C18(H18), C45(H45),
 C35(H35), C49(H49), C47(H47), C21(H21), C22(H22)
;
_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
P3 P 0.76878(3) 0.13723(2) 0.74227(2) 0.01698(10) Uani 1 1 d . . . . .
P2 P 0.57214(3) 0.15174(2) 0.68726(2) 0.01721(10) Uani 1 1 d . . . . .
P1 P 0.67315(3) 0.23619(2) 0.81570(2) 0.01693(10) Uani 1 1 d . . . . .
S1 S 0.21389(3) 0.13902(3) 0.51116(3) 0.03124(12) Uani 1 1 d . . . . .
S2A S 0.67377(6) 0.41404(3) 0.51856(3) 0.0273(2) Uani 0.775(3) 1 d . . P A 1
F3 F 0.15833(10) 0.01510(7) 0.46103(7) 0.0405(3) Uani 1 1 d . . . . .
F2 F 0.08059(11) 0.06410(10) 0.52500(10) 0.0598(4) Uani 1 1 d . . . . .
O5A O 0.6849(5) 0.3874(5) 0.4509(5) 0.0299(11) Uani 0.775(3) 1 d . . P A 1
O6A O 0.6941(4) 0.3632(3) 0.5788(4) 0.0317(8) Uani 0.775(3) 1 d . . P A 1
F8A F 0.7523(3) 0.5313(4) 0.4989(4) 0.0537(11) Uani 0.775(3) 1 d . . P A 1
F7A F 0.7528(6) 0.5081(5) 0.6077(3) 0.063(2) Uani 0.775(3) 1 d . . P A 1
F1 F 0.07562(12) 0.09998(9) 0.41712(9) 0.0628(5) Uani 1 1 d . . . . .
O3 O 0.26287(11) 0.10396(10) 0.57360(9) 0.0435(4) Uani 1 1 d . . . . .
C59B C 0.8673(6) 0.6086(5) 0.7288(5) 0.0300(15) Uani 0.566(13) 1 d . U P B 2
C60B C 0.8156(6) 0.6369(4) 0.7701(5) 0.0383(15) Uani 0.566(13) 1 d . U P B 2
H60B H 0.8144 0.6185 0.8161 0.046 Uiso 0.566(13) 1 calc R . P B 2
C61B C 0.7650(6) 0.6941(5) 0.7413(5) 0.0415(15) Uani 0.566(13) 1 d . U P B 2
H61B H 0.7275 0.7144 0.7679 0.050 Uiso 0.566(13) 1 calc R . P B 2
C62B C 0.7681(7) 0.7215(5) 0.6761(5) 0.0411(16) Uani 0.566(13) 1 d . U P B 2
H62B H 0.7354 0.7621 0.6595 0.049 Uiso 0.566(13) 1 calc R . P B 2
C63B C 0.8168(8) 0.6921(7) 0.6345(9) 0.0321(19) Uani 0.566(13) 1 d . U P B 2
H63B H 0.8167 0.7102 0.5881 0.038 Uiso 0.566(13) 1 calc R . P B 2
C58B C 0.8664(8) 0.6354(6) 0.6612(4) 0.0284(14) Uani 0.566(13) 1 d . U P B 2
F9B F 0.9171(4) 0.6008(3) 0.6242(3) 0.0476(12) Uani 0.566(13) 1 d . U P B 2
F10B F 0.9167(4) 0.5532(3) 0.7541(3) 0.0517(11) Uani 0.566(13) 1 d . U P B 2
C59A C 0.8546(8) 0.6182(7) 0.7428(7) 0.034(2) Uani 0.434(13) 1 d . U P B 1
C60A C 0.7880(7) 0.6489(6) 0.7639(6) 0.0327(17) Uani 0.434(13) 1 d . U P B 1
H60A H 0.7750 0.6368 0.8085 0.039 Uiso 0.434(13) 1 calc R . P B 1
C61A C 0.7397(7) 0.6975(6) 0.7201(5) 0.0349(16) Uani 0.434(13) 1 d . U P B 1
H61A H 0.6924 0.7192 0.7340 0.042 Uiso 0.434(13) 1 calc R . P B 1
C62A C 0.7599(9) 0.7152(7) 0.6549(5) 0.0326(17) Uani 0.434(13) 1 d . U P B 1
H62A H 0.7266 0.7492 0.6246 0.039 Uiso 0.434(13) 1 calc R . P B 1
C63A C 0.8299(11) 0.6825(9) 0.6338(12) 0.0302(19) Uani 0.434(13) 1 d . U P B 1
H63A H 0.8445 0.6945 0.5898 0.036 Uiso 0.434(13) 1 calc R . P B 1
C58A C 0.8764(10) 0.6330(9) 0.6787(7) 0.0341(19) Uani 0.434(13) 1 d . U P B 1
F12A F 0.9413(5) 0.6039(4) 0.6576(7) 0.0613(19) Uani 0.434(13) 1 d . U P B 1
F13A F 0.9086(5) 0.5698(5) 0.7827(6) 0.064(2) Uani 0.434(13) 1 d . U P B 1
C52B C 1.0942(14) 0.3638(15) 0.5964(13) 0.043(2) Uani 0.145(4) 1 d . U P C 2
C57B C 1.088(2) 0.313(2) 0.6358(14) 0.043(3) Uani 0.145(4) 1 d . U P C 2
H57B H 1.1166 0.2709 0.6286 0.051 Uiso 0.145(4) 1 calc R . P C 2
C56B C 1.0433(17) 0.3130(17) 0.6870(18) 0.046(3) Uani 0.145(4) 1 d . U P C 2
H56B H 1.0353 0.2717 0.7123 0.056 Uiso 0.145(4) 1 calc R . P C 2
C55B C 1.0090(13) 0.3775(14) 0.7016(14) 0.053(3) Uani 0.145(4) 1 d . U P C 2
H55B H 0.9818 0.3832 0.7407 0.063 Uiso 0.145(4) 1 calc R . P C 2
C54B C 1.0166(18) 0.4330(19) 0.6559(18) 0.052(3) Uani 0.145(4) 1 d . U P C 2
H54B H 0.9882 0.4753 0.6627 0.062 Uiso 0.145(4) 1 calc R . P C 2
C53B C 1.0584(14) 0.4325(14) 0.6054(14) 0.045(2) Uani 0.145(4) 1 d . U P C 2
F8B F 1.0626(8) 0.4829(6) 0.5697(7) 0.056(3) Uani 0.145(4) 1 d . U P C 2
F7B F 1.1375(9) 0.3649(7) 0.5447(7) 0.046(3) Uani 0.145(4) 1 d . U P C 2
O2 O 0.25662(12) 0.14574(9) 0.45268(9) 0.0420(4) Uani 1 1 d . . . . .
C53A C 1.0253(3) 0.4029(3) 0.6731(3) 0.0645(12) Uani 0.855(4) 1 d . U P C 1
C54A C 1.0391(3) 0.4528(2) 0.6271(3) 0.0663(12) Uani 0.855(4) 1 d . U P C 1
H54A H 1.0197 0.4992 0.6313 0.080 Uiso 0.855(4) 1 calc R . P C 1
C55A C 1.0824(2) 0.4358(2) 0.5730(2) 0.0552(9) Uani 0.855(4) 1 d . U P C 1
H55A H 1.0933 0.4704 0.5405 0.066 Uiso 0.855(4) 1 calc R . P C 1
C56A C 1.1085(2) 0.3683(2) 0.5683(2) 0.0410(8) Uani 0.855(4) 1 d . U P C 1
H56A H 1.1381 0.3566 0.5320 0.049 Uiso 0.855(4) 1 calc R . P C 1
C57A C 1.0933(3) 0.3165(2) 0.61435(17) 0.0345(8) Uani 0.855(4) 1 d . U P C 1
H57A H 1.1116 0.2696 0.6102 0.041 Uiso 0.855(4) 1 calc R . P C 1
C52A C 1.0511(2) 0.3355(3) 0.6660(2) 0.0496(10) Uani 0.855(4) 1 d . U P C 1
F10A F 1.03642(18) 0.28640(18) 0.71313(14) 0.0782(9) Uani 0.855(4) 1 d . U P C
1
F11A F 0.98594(18) 0.4172(2) 0.72737(19) 0.1188(14) Uani 0.855(4) 1 d . U P C 1
O1 O 0.16833(12) 0.20059(9) 0.52524(10) 0.0480(5) Uani 1 1 d . . . . .
F9A F 0.83575(14) 0.44902(15) 0.55317(14) 0.0559(6) Uani 0.775(3) 1 d . . P A 1
C32 C 0.76089(11) 0.04350(9) 0.75106(9) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.57098(11) 0.26787(9) 0.82764(9) 0.0193(3) Uani 1 1 d . . . . .
C30 C 0.62386(13) -0.00104(10) 0.55357(10) 0.0261(4) Uani 1 1 d . . . . .
H30 H 0.6326 -0.0502 0.5554 0.031 Uiso 1 1 calc R . . . .
C16 C 0.48225(13) 0.03454(10) 0.83446(11) 0.0275(4) Uani 1 1 d . . . . .
H16 H 0.4971 0.0259 0.8847 0.033 Uiso 1 1 calc R . . . .
C40 C 0.92826(12) 0.16804(11) 0.93998(10) 0.0257(4) Uani 1 1 d . . . . .
H40 H 0.9368 0.1491 0.9870 0.031 Uiso 1 1 calc R . . . .
C3 C 0.53647(12) 0.32920(9) 0.79305(10) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.5629 0.3510 0.7589 0.027 Uiso 1 1 calc R . . . .
C42 C 0.96816(12) 0.25042(10) 0.85770(10) 0.0251(4) Uani 1 1 d . . . . .
H42 H 1.0037 0.2876 0.8485 0.030 Uiso 1 1 calc R . . . .
C31 C 0.60382(12) 0.03362(9) 0.61175(10) 0.0221(3) Uani 1 1 d . . . . .
H31 H 0.5983 0.0080 0.6531 0.026 Uiso 1 1 calc R . . . .
C37 C 0.78603(13) -0.00306(10) 0.70318(10) 0.0249(4) Uani 1 1 d . . . . .
H37 H 0.8079 0.0142 0.6642 0.030 Uiso 1 1 calc R . . . .
C26 C 0.59169(11) 0.10633(9) 0.60945(9) 0.0191(3) Uani 1 1 d . . . . .
C43 C 0.90368(12) 0.22479(10) 0.80305(10) 0.0227(4) Uani 1 1 d . . . . .
H43 H 0.8952 0.2443 0.7562 0.027 Uiso 1 1 calc R . . . .
O4A O 0.59667(16) 0.45508(16) 0.51011(13) 0.0460(6) Uani 0.775(3) 1 d . . P A 1
C15 C 0.53192(12) 0.07954(9) 0.80323(10) 0.0225(3) Uani 1 1 d . . . . .
H15 H 0.5804 0.1020 0.8324 0.027 Uiso 1 1 calc R . . . .
C27 C 0.59582(13) 0.14276(10) 0.54687(10) 0.0238(4) Uani 1 1 d . . . . .
H27 H 0.5853 0.1917 0.5440 0.029 Uiso 1 1 calc R . . . .
C29 C 0.63101(13) 0.03614(10) 0.49287(10) 0.0261(4) Uani 1 1 d . . . . .
H29 H 0.6467 0.0127 0.4538 0.031 Uiso 1 1 calc R . . . .
C19 C 0.43917(12) 0.05853(10) 0.68663(10) 0.0250(4) Uani 1 1 d . . . . .
H19 H 0.4247 0.0663 0.6363 0.030 Uiso 1 1 calc R . . . .
C33 C 0.72729(12) 0.01774(10) 0.80755(9) 0.0217(3) Uani 1 1 d . . . . .
H33 H 0.7096 0.0492 0.8400 0.026 Uiso 1 1 calc R . . . .
C9 C 0.77804(13) 0.33641(10) 0.88730(10) 0.0262(4) Uani 1 1 d . . . . .
H9 H 0.7683 0.3128 0.9285 0.031 Uiso 1 1 calc R . . . .
C41 C 0.98101(12) 0.22174(11) 0.92607(10) 0.0259(4) Uani 1 1 d . . . . .
H41 H 1.0259 0.2389 0.9634 0.031 Uiso 1 1 calc R . . . .
C20 C 0.50453(12) 0.22563(10) 0.65299(10) 0.0229(4) Uani 1 1 d . . . . .
C28 C 0.61527(13) 0.10769(10) 0.48915(10) 0.0269(4) Uani 1 1 d . . . . .
H28 H 0.6179 0.1327 0.4467 0.032 Uiso 1 1 calc R . . . .
C14 C 0.51102(11) 0.09195(9) 0.72932(10) 0.0201(3) Uani 1 1 d . . . . .
C17 C 0.41076(14) 0.00233(11) 0.79162(12) 0.0302(4) Uani 1 1 d . . . . .
H17 H 0.3763 -0.0280 0.8128 0.036 Uiso 1 1 calc R . . . .
C34 C 0.71989(13) -0.05395(10) 0.81605(10) 0.0267(4) Uani 1 1 d . . . . .
H34 H 0.6971 -0.0715 0.8544 0.032 Uiso 1 1 calc R . . . .
C38 C 0.85075(11) 0.17015(9) 0.81646(9) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.67018(11) 0.17945(9) 0.74293(9) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.80535(13) 0.40582(10) 0.76681(11) 0.0289(4) Uani 1 1 d . . . . .
H12 H 0.8146 0.4301 0.7258 0.035 Uiso 1 1 calc R . . . .
C36 C 0.77887(13) -0.07491(10) 0.71274(11) 0.0289(4) Uani 1 1 d . . . . .
H36 H 0.7968 -0.1066 0.6807 0.035 Uiso 1 1 calc R . . . .
C5 C 0.42578(13) 0.32646(11) 0.85991(12) 0.0301(4) Uani 1 1 d . . . . .
H5 H 0.3755 0.3463 0.8705 0.036 Uiso 1 1 calc R . . . .
C25 C 0.41566(13) 0.22245(11) 0.64510(11) 0.0293(4) Uani 1 1 d . . . . .
H25 H 0.3902 0.1839 0.6639 0.035 Uiso 1 1 calc R . . . .
C7 C 0.53383(13) 0.23663(10) 0.87941(10) 0.0246(4) Uani 1 1 d . . . . .
H7 H 0.5582 0.1954 0.9035 0.030 Uiso 1 1 calc R . . . .
C13 C 0.75321(12) 0.34673(10) 0.75809(10) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.7269 0.3303 0.7114 0.028 Uiso 1 1 calc R . . . .
C6 C 0.46082(13) 0.26643(11) 0.89539(11) 0.0294(4) Uani 1 1 d . . . . .
H6 H 0.4350 0.2457 0.9306 0.035 Uiso 1 1 calc R . . . .
C11 C 0.84395(14) 0.42949(11) 0.83513(12) 0.0322(4) Uani 1 1 d . . . . .
H11 H 0.8802 0.4695 0.8406 0.039 Uiso 1 1 calc R . . . .
C39 C 0.86340(12) 0.14192(10) 0.88586(9) 0.0217(3) Uani 1 1 d . . . . .
H39 H 0.8277 0.1051 0.8956 0.026 Uiso 1 1 calc R . . . .
C4 C 0.46340(13) 0.35782(10) 0.80904(11) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.4389 0.3990 0.7851 0.033 Uiso 1 1 calc R . . . .
C8 C 0.74013(11) 0.31188(9) 0.81898(9) 0.0197(3) Uani 1 1 d . . . . .
C10 C 0.82989(14) 0.39507(11) 0.89531(11) 0.0323(4) Uani 1 1 d . . . . .
H10 H 0.8558 0.4118 0.9420 0.039 Uiso 1 1 calc R . . . .
C23 C 0.40095(16) 0.33267(12) 0.58200(12) 0.0395(5) Uani 1 1 d . . . . .
H23 H 0.3654 0.3685 0.5568 0.047 Uiso 1 1 calc R . . . .
C46 C 0.82848(16) 0.23150(12) 0.56845(11) 0.0363(5) Uani 1 1 d . . . . .
H46 H 0.8078 0.2688 0.5364 0.044 Uiso 1 1 calc R . . . .
C48 C 0.93619(15) 0.14458(13) 0.61265(12) 0.0363(5) Uani 1 1 d . . . . .
H48 H 0.9882 0.1218 0.6097 0.044 Uiso 1 1 calc R . . . .
C24 C 0.36435(15) 0.27628(13) 0.60941(13) 0.0388(5) Uani 1 1 d . . . . .
H24 H 0.3038 0.2742 0.6039 0.047 Uiso 1 1 calc R . . . .
C18 C 0.38940(13) 0.01425(11) 0.71790(11) 0.0293(4) Uani 1 1 d . . . . .
H18 H 0.3406 -0.0081 0.6890 0.035 Uiso 1 1 calc R . . . .
C50 C 0.12742(15) 0.07663(12) 0.47709(12) 0.0346(5) Uani 1 1 d . . . . .
C45 C 0.78255(13) 0.21069(10) 0.61915(10) 0.0259(4) Uani 1 1 d . . . . .
H45 H 0.7301 0.2332 0.6212 0.031 Uiso 1 1 calc R . . . .
C35 C 0.74559(13) -0.10012(10) 0.76882(11) 0.0288(4) Uani 1 1 d . . . . .
H35 H 0.7403 -0.1491 0.7750 0.035 Uiso 1 1 calc R . . . .
C49 C 0.89267(13) 0.12473(11) 0.66448(11) 0.0282(4) Uani 1 1 d . . . . .
H49 H 0.9158 0.0896 0.6985 0.034 Uiso 1 1 calc R . . . .
C47 C 0.90381(17) 0.19781(13) 0.56497(12) 0.0404(5) Uani 1 1 d . . . . .
H47 H 0.9339 0.2112 0.5295 0.048 Uiso 1 1 calc R . . . .
C44 C 0.81434(12) 0.15677(10) 0.66652(9) 0.0224(4) Uani 1 1 d . . . . .
C21 C 0.54137(13) 0.28368(10) 0.62648(10) 0.0261(4) Uani 1 1 d . . . . .
H21 H 0.6020 0.2866 0.6327 0.031 Uiso 1 1 calc R . . . .
C22 C 0.48955(15) 0.33699(11) 0.59117(11) 0.0328(4) Uani 1 1 d . . . . .
H22 H 0.5147 0.3763 0.5733 0.039 Uiso 1 1 calc R . . . .
C51A C 0.7590(2) 0.47824(15) 0.54574(15) 0.0344(7) Uani 0.775(3) 1 d . . P A 1
S2B S 0.72972(17) 0.40481(10) 0.52567(10) 0.0173(7) Uani 0.225(3) 1 d . . P A 2
F4B F 0.6127(4) 0.5013(4) 0.5281(4) 0.0409(15) Uani 0.225(3) 1 d . . P A 2
O6B O 0.8206(4) 0.4089(4) 0.5368(4) 0.0260(14) Uani 0.225(3) 1 d . . P A 2
F5B F 0.739(2) 0.5154(15) 0.6064(13) 0.066(7) Uani 0.225(3) 1 d . . P A 2
C51B C 0.6979(7) 0.4942(5) 0.5395(5) 0.0277(19) Uani 0.225(3) 1 d . . P A 2
F6B F 0.7310(16) 0.5315(16) 0.4900(15) 0.0537(11) Uani 0.225(3) 1 d . . P A 2
O5B O 0.7061(16) 0.3863(19) 0.4596(17) 0.036(5) Uani 0.225(3) 1 d . . P A 2
O4B O 0.6805(16) 0.3750(12) 0.5767(15) 0.0317(8) Uani 0.225(3) 1 d . . P A 2
H1 H 0.7046(15) 0.2042(12) 0.8759(12) 0.022(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P3 C32 1.8065(18) . ?
P3 C38 1.8138(18) . ?
P3 C1 1.7715(18) . ?
P3 C44 1.7981(18) . ?
P2 C26 1.8079(17) . ?
P2 C20 1.8092(18) . ?
P2 C14 1.8039(19) . ?
P2 C1 1.7659(17) . ?
P1 C2 1.8017(18) . ?
P1 C1 1.7556(17) . ?
P1 C8 1.7920(18) . ?
P1 H1 1.30(2) . ?
S1 O3 1.4379(17) . ?
S1 O2 1.4390(18) . ?
S1 O1 1.4403(16) . ?
S1 C50 1.830(2) . ?
S2A O5A 1.437(10) . ?
S2A O6A 1.485(5) . ?
S2A O4A 1.438(3) . ?
S2A C51A 1.820(3) . ?
F3 C50 1.338(3) . ?
F2 C50 1.327(3) . ?
F8A C51A 1.341(7) . ?
F7A C51A 1.338(7) . ?
F1 C50 1.331(3) . ?
C59B C60B 1.375(9) . ?
C59B C58B 1.387(11) . ?
C59B F10B 1.344(11) . ?
C60B H60B 0.9500 . ?
C60B C61B 1.396(9) . ?
C61B H61B 0.9500 . ?
C61B C62B 1.364(11) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.352(16) . ?
C63B H63B 0.9500 . ?
C63B C58B 1.372(14) . ?
C58B F9B 1.359(13) . ?
C59A C60A 1.351(12) . ?
C59A C58A 1.375(17) . ?
C59A F13A 1.374(14) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.368(10) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.397(12) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.41(2) . ?
C63A H63A 0.9500 . ?
C63A C58A 1.38(2) . ?
C58A F12A 1.316(18) . ?
C52B C57B 1.25(4) . ?
C52B C53B 1.46(4) . ?
C52B F7B 1.33(3) . ?
C57B H57B 0.9500 . ?
C57B C56B 1.33(4) . ?
C56B H56B 0.9500 . ?
C56B C55B 1.40(4) . ?
C55B H55B 0.9500 . ?
C55B C54B 1.40(5) . ?
C54B H54B 0.9500 . ?
C54B C53B 1.29(4) . ?
C53B F8B 1.19(3) . ?
C53A C54A 1.349(8) . ?
C53A C52A 1.369(7) . ?
C53A F11A 1.354(5) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.404(7) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.364(6) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.382(6) . ?
C57A H57A 0.9500 . ?
C57A C52A 1.363(5) . ?
C52A F10A 1.357(5) . ?
F9A C51A 1.325(4) . ?
C32 C37 1.398(3) . ?
C32 C33 1.398(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.396(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C30 C29 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(3) . ?
C16 C17 1.391(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(3) . ?
C40 C39 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(3) . ?
C42 C41 1.389(3) . ?
C31 H31 0.9500 . ?
C31 C26 1.403(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.394(3) . ?
C26 C27 1.398(3) . ?
C43 H43 0.9500 . ?
C43 C38 1.403(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.397(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C14 1.404(2) . ?
C19 C18 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(3) . ?
C9 C10 1.382(3) . ?
C41 H41 0.9500 . ?
C20 C25 1.394(3) . ?
C20 C21 1.402(3) . ?
C28 H28 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C38 C39 1.404(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C12 C11 1.389(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C5 C4 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.396(3) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.386(3) . ?
C39 H39 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C23 C22 1.388(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.397(3) . ?
C46 C47 1.379(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(3) . ?
C48 C47 1.386(4) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.391(3) . ?
C35 H35 0.9500 . ?
C49 H49 0.9500 . ?
C49 C44 1.401(3) . ?
C47 H47 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
S2B O6B 1.420(7) . ?
S2B C51B 1.819(10) . ?
S2B O5B 1.28(3) . ?
S2B O4B 1.49(3) . ?
F4B C51B 1.336(12) . ?
F5B C51B 1.36(3) . ?
C51B F6B 1.38(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
C32 P3 C38 108.94(8) . . ?
C1 P3 C32 111.75(8) . . ?
C1 P3 C38 108.89(8) . . ?
C1 P3 C44 115.53(9) . . ?
C44 P3 C32 109.26(9) . . ?
C44 P3 C38 101.89(8) . . ?
C26 P2 C20 106.01(8) . . ?
C14 P2 C26 105.78(8) . . ?
C14 P2 C20 108.51(9) . . ?
C1 P2 C26 110.28(8) . . ?
C1 P2 C20 111.15(8) . . ?
C1 P2 C14 114.63(8) . . ?
C2 P1 H1 103.2(10) . . ?
C1 P1 C2 116.29(8) . . ?
C1 P1 C8 115.91(8) . . ?
C1 P1 H1 110.3(10) . . ?
C8 P1 C2 105.92(8) . . ?
C8 P1 H1 103.8(10) . . ?
O3 S1 O2 114.93(11) . . ?
O3 S1 O1 115.45(11) . . ?
O3 S1 C50 102.64(11) . . ?
O2 S1 O1 114.76(12) . . ?
O2 S1 C50 103.46(11) . . ?
O1 S1 C50 103.09(11) . . ?
O5A S2A O6A 114.6(4) . . ?
O5A S2A O4A 111.5(3) . . ?
O5A S2A C51A 105.1(3) . . ?
O6A S2A C51A 101.5(3) . . ?
O4A S2A O6A 118.5(2) . . ?
O4A S2A C51A 103.37(17) . . ?
C60B C59B C58B 120.4(10) . . ?
F10B C59B C60B 118.9(8) . . ?
F10B C59B C58B 120.7(8) . . ?
C59B C60B H60B 121.6 . . ?
C59B C60B C61B 116.8(8) . . ?
C61B C60B H60B 121.6 . . ?
C60B C61B H61B 119.2 . . ?
C62B C61B C60B 121.7(7) . . ?
C62B C61B H61B 119.2 . . ?
C61B C62B H62B 119.3 . . ?
C63B C62B C61B 121.4(10) . . ?
C63B C62B H62B 119.3 . . ?
C62B C63B H63B 121.0 . . ?
C62B C63B C58B 118.0(14) . . ?
C58B C63B H63B 121.0 . . ?
C63B C58B C59B 121.6(13) . . ?
F9B C58B C59B 114.9(9) . . ?
F9B C58B C63B 123.5(10) . . ?
C60A C59A C58A 123.3(13) . . ?
C60A C59A F13A 124.4(10) . . ?
F13A C59A C58A 112.3(11) . . ?
C59A C60A H60A 120.5 . . ?
C59A C60A C61A 119.1(11) . . ?
C61A C60A H60A 120.5 . . ?
C60A C61A H61A 120.0 . . ?
C60A C61A C62A 119.9(10) . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.1(13) . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.8 . . ?
C58A C63A C62A 118.4(17) . . ?
C58A C63A H63A 120.8 . . ?
C59A C58A C63A 119.1(16) . . ?
F12A C58A C59A 124.0(12) . . ?
F12A C58A C63A 116.8(13) . . ?
C57B C52B C53B 123(3) . . ?
C57B C52B F7B 126(3) . . ?
F7B C52B C53B 111(2) . . ?
C52B C57B H57B 117.6 . . ?
C52B C57B C56B 125(4) . . ?
C56B C57B H57B 117.6 . . ?
C57B C56B H56B 121.8 . . ?
C57B C56B C55B 116(4) . . ?
C55B C56B H56B 121.8 . . ?
C56B C55B H55B 121.6 . . ?
C54B C55B C56B 117(3) . . ?
C54B C55B H55B 121.6 . . ?
C55B C54B H54B 116.8 . . ?
C53B C54B C55B 126(3) . . ?
C53B C54B H54B 116.8 . . ?
C54B C53B C52B 112(3) . . ?
F8B C53B C52B 126(3) . . ?
F8B C53B C54B 122(3) . . ?
C54A C53A C52A 120.2(5) . . ?
C54A C53A F11A 121.9(6) . . ?
F11A C53A C52A 117.9(6) . . ?
C53A C54A H54A 120.1 . . ?
C53A C54A C55A 119.8(5) . . ?
C55A C54A H54A 120.1 . . ?
C54A C55A H55A 120.9 . . ?
C56A C55A C54A 118.3(5) . . ?
C56A C55A H55A 120.9 . . ?
C55A C56A H56A 118.7 . . ?
C55A C56A C57A 122.5(4) . . ?
C57A C56A H56A 118.7 . . ?
C56A C57A H57A 121.5 . . ?
C52A C57A C56A 117.0(4) . . ?
C52A C57A H57A 121.5 . . ?
C57A C52A C53A 122.2(5) . . ?
F10A C52A C53A 119.0(4) . . ?
F10A C52A C57A 118.9(4) . . ?
C37 C32 P3 122.31(14) . . ?
C33 C32 P3 117.90(14) . . ?
C33 C32 C37 119.78(17) . . ?
C3 C2 P1 119.65(14) . . ?
C7 C2 P1 119.07(14) . . ?
C7 C2 C3 120.60(17) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.05(17) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.52(18) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.52(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.37(18) . . ?
C4 C3 H3 120.3 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 119.95(18) . . ?
C41 C42 H42 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C26 120.10(17) . . ?
C26 C31 H31 119.9 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.86(18) . . ?
C36 C37 H37 120.1 . . ?
C31 C26 P2 119.87(13) . . ?
C27 C26 P2 120.93(13) . . ?
C27 C26 C31 119.20(16) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C38 120.23(17) . . ?
C38 C43 H43 119.9 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.54(17) . . ?
C14 C15 H15 119.7 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.14(17) . . ?
C28 C27 H27 119.9 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 119.97(17) . . ?
C28 C29 H29 120.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C14 120.04(18) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.70(17) . . ?
C34 C33 H33 120.2 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.10(18) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.17(17) . . ?
C42 C41 H41 119.9 . . ?
C25 C20 P2 121.03(15) . . ?
C25 C20 C21 119.62(18) . . ?
C21 C20 P2 118.95(15) . . ?
C27 C28 C29 120.42(18) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C15 C14 P2 121.80(14) . . ?
C15 C14 C19 119.32(17) . . ?
C19 C14 P2 118.86(14) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.42(19) . . ?
C18 C17 H17 119.8 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.43(18) . . ?
C35 C34 H34 119.8 . . ?
C43 C38 P3 118.33(13) . . ?
C43 C38 C39 119.55(16) . . ?
C39 C38 P3 122.11(14) . . ?
P2 C1 P3 121.92(9) . . ?
P1 C1 P3 114.84(9) . . ?
P1 C1 P2 121.72(10) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.35(19) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.08(19) . . ?
C35 C36 H36 120.0 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.65(18) . . ?
C4 C5 H5 119.7 . . ?
C20 C25 H25 120.2 . . ?
C20 C25 C24 119.5(2) . . ?
C24 C25 H25 120.2 . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.32(18) . . ?
C6 C7 H7 120.3 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C8 118.98(17) . . ?
C8 C13 H13 120.5 . . ?
C5 C6 C7 119.89(19) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.32(19) . . ?
C10 C11 H11 119.8 . . ?
C40 C39 C38 119.56(17) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C3 C4 C5 120.15(18) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C9 C8 P1 115.85(14) . . ?
C9 C8 C13 120.40(17) . . ?
C13 C8 P1 123.73(14) . . ?
C9 C10 C11 119.83(19) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 119.9(2) . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C47 119.9(2) . . ?
C47 C48 H48 120.1 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
C19 C18 C17 120.15(18) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
F3 C50 S1 111.52(15) . . ?
F2 C50 S1 111.64(16) . . ?
F2 C50 F3 107.0(2) . . ?
F2 C50 F1 108.5(2) . . ?
F1 C50 S1 111.22(17) . . ?
F1 C50 F3 106.72(18) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.4(2) . . ?
C44 C45 H45 120.3 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.13(18) . . ?
C36 C35 H35 119.9 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C44 119.6(2) . . ?
C44 C49 H49 120.2 . . ?
C46 C47 C48 120.8(2) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C45 C44 P3 121.55(15) . . ?
C45 C44 C49 120.29(18) . . ?
C49 C44 P3 117.11(15) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
F8A C51A S2A 112.1(3) . . ?
F7A C51A S2A 109.9(4) . . ?
F7A C51A F8A 105.0(6) . . ?
F9A C51A S2A 111.2(2) . . ?
F9A C51A F8A 108.9(4) . . ?
F9A C51A F7A 109.5(5) . . ?
O6B S2B C51B 103.6(5) . . ?
O6B S2B O4B 126.3(10) . . ?
O5B S2B O6B 103.2(13) . . ?
O5B S2B C51B 111.8(16) . . ?
O5B S2B O4B 117.0(18) . . ?
O4B S2B C51B 93.4(8) . . ?
F4B C51B S2B 112.3(7) . . ?
F4B C51B F5B 112.7(15) . . ?
F4B C51B F6B 111.5(12) . . ?
F5B C51B S2B 108.9(15) . . ?
F5B C51B F6B 108.0(16) . . ?
F6B C51B S2B 102.9(15) . . ?

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 179.72(15) . . . . ?
P3 C32 C33 C34 179.80(14) . . . . ?
P3 C38 C39 C40 178.47(14) . . . . ?
P2 C26 C27 C28 176.63(15) . . . . ?
P2 C20 C25 C24 -171.11(16) . . . . ?
P2 C20 C21 C22 171.38(15) . . . . ?
P1 C2 C3 C4 -172.31(14) . . . . ?
P1 C2 C7 C6 171.77(15) . . . . ?
O5A S2A C51A F8A 61.7(6) . . . . ?
O5A S2A C51A F7A 178.1(5) . . . . ?
O5A S2A C51A F9A -60.5(4) . . . . ?
O6A S2A C51A F8A -178.6(5) . . . . ?
O6A S2A C51A F7A -62.2(5) . . . . ?
O6A S2A C51A F9A 59.2(3) . . . . ?
O3 S1 C50 F3 -59.55(18) . . . . ?
O3 S1 C50 F2 60.15(18) . . . . ?
O3 S1 C50 F1 -178.55(17) . . . . ?
C59B C60B C61B C62B -1.4(11) . . . . ?
C60B C59B C58B C63B 2.4(15) . . . . ?
C60B C59B C58B F9B -176.9(8) . . . . ?
C60B C61B C62B C63B 3.8(14) . . . . ?
C61B C62B C63B C58B -2.9(18) . . . . ?
C62B C63B C58B C59B -0.1(17) . . . . ?
C62B C63B C58B F9B 179.0(11) . . . . ?
C58B C59B C60B C61B -1.5(12) . . . . ?
F10B C59B C60B C61B -179.5(7) . . . . ?
F10B C59B C58B C63B -179.7(10) . . . . ?
F10B C59B C58B F9B 1.1(13) . . . . ?
C59A C60A C61A C62A -0.5(14) . . . . ?
C60A C59A C58A C63A 2(2) . . . . ?
C60A C59A C58A F12A 179.6(12) . . . . ?
C60A C61A C62A C63A 0.5(16) . . . . ?
C61A C62A C63A C58A 1(2) . . . . ?
C62A C63A C58A C59A -2(2) . . . . ?
C62A C63A C58A F12A -179.7(14) . . . . ?
C58A C59A C60A C61A -0.5(18) . . . . ?
F13A C59A C60A C61A 178.7(10) . . . . ?
F13A C59A C58A C63A -177.7(14) . . . . ?
F13A C59A C58A F12A 0(2) . . . . ?
C52B C57B C56B C55B -7(4) . . . . ?
C57B C52B C53B C54B -3(4) . . . . ?
C57B C52B C53B F8B 180(2) . . . . ?
C57B C56B C55B C54B 7(3) . . . . ?
C56B C55B C54B C53B -6(4) . . . . ?
C55B C54B C53B C52B 4(4) . . . . ?
C55B C54B C53B F8B -179(2) . . . . ?
C53B C52B C57B C56B 5(4) . . . . ?
F7B C52B C57B C56B -180(3) . . . . ?
F7B C52B C53B C54B -179(2) . . . . ?
F7B C52B C53B F8B 4(3) . . . . ?
O2 S1 C50 F3 60.31(18) . . . . ?
O2 S1 C50 F2 -179.99(17) . . . . ?
O2 S1 C50 F1 -58.69(19) . . . . ?
C53A C54A C55A C56A 0.7(5) . . . . ?
C54A C53A C52A C57A 1.9(6) . . . . ?
C54A C53A C52A F10A 179.9(4) . . . . ?
C54A C55A C56A C57A 0.4(5) . . . . ?
C55A C56A C57A C52A -0.4(5) . . . . ?
C56A C57A C52A C53A -0.7(6) . . . . ?
C56A C57A C52A F10A -178.7(3) . . . . ?
C52A C53A C54A C55A -1.9(6) . . . . ?
F11A C53A C54A C55A 178.1(4) . . . . ?
F11A C53A C52A C57A -178.1(4) . . . . ?
F11A C53A C52A F10A -0.1(6) . . . . ?
O1 S1 C50 F3 -179.83(16) . . . . ?
O1 S1 C50 F2 -60.13(19) . . . . ?
O1 S1 C50 F1 61.2(2) . . . . ?
C32 P3 C38 C43 142.31(14) . . . . ?
C32 P3 C38 C39 -36.60(17) . . . . ?
C32 P3 C1 P2 -49.86(13) . . . . ?
C32 P3 C1 P1 116.31(10) . . . . ?
C32 P3 C44 C45 138.23(15) . . . . ?
C32 P3 C44 C49 -53.48(17) . . . . ?
C32 C37 C36 C35 1.1(3) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C2 P1 C1 P3 -169.15(9) . . . . ?
C2 P1 C1 P2 -2.96(15) . . . . ?
C2 P1 C8 C9 81.01(16) . . . . ?
C2 P1 C8 C13 -97.24(16) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C2 C7 C6 C5 0.1(3) . . . . ?
C30 C31 C26 P2 -176.24(14) . . . . ?
C30 C31 C26 C27 3.1(3) . . . . ?
C30 C29 C28 C27 2.6(3) . . . . ?
C16 C15 C14 P2 178.28(14) . . . . ?
C16 C15 C14 C19 0.0(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C3 C2 C7 C6 1.2(3) . . . . ?
C42 C43 C38 P3 -178.60(14) . . . . ?
C42 C43 C38 C39 0.3(3) . . . . ?
C31 C30 C29 C28 -2.2(3) . . . . ?
C31 C26 C27 C28 -2.7(3) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
C37 C36 C35 C34 -0.5(3) . . . . ?
C26 P2 C20 C25 97.41(17) . . . . ?
C26 P2 C20 C21 -75.27(16) . . . . ?
C26 P2 C14 C15 133.24(15) . . . . ?
C26 P2 C14 C19 -48.48(16) . . . . ?
C26 P2 C1 P3 -24.46(14) . . . . ?
C26 P2 C1 P1 170.32(10) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C43 C42 C41 C40 -1.0(3) . . . . ?
C43 C38 C39 C40 -0.4(3) . . . . ?
O4A S2A C51A F8A -55.3(5) . . . . ?
O4A S2A C51A F7A 61.0(5) . . . . ?
O4A S2A C51A F9A -177.5(2) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C29 C30 C31 C26 -0.7(3) . . . . ?
C33 C32 C37 C36 -1.1(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C41 C40 C39 C38 -0.2(3) . . . . ?
C41 C42 C43 C38 0.4(3) . . . . ?
C20 P2 C26 C31 -149.02(15) . . . . ?
C20 P2 C26 C27 31.65(17) . . . . ?
C20 P2 C14 C15 -113.37(15) . . . . ?
C20 P2 C14 C19 64.90(16) . . . . ?
C20 P2 C1 P3 -141.74(11) . . . . ?
C20 P2 C1 P1 53.04(13) . . . . ?
C20 C25 C24 C23 -0.1(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C14 P2 C26 C31 -33.91(17) . . . . ?
C14 P2 C26 C27 146.76(15) . . . . ?
C14 P2 C20 C25 -15.82(18) . . . . ?
C14 P2 C20 C21 171.51(14) . . . . ?
C14 P2 C1 P3 94.77(12) . . . . ?
C14 P2 C1 P1 -70.45(13) . . . . ?
C14 C19 C18 C17 -0.5(3) . . . . ?
C17 C16 C15 C14 -0.6(3) . . . . ?
C38 P3 C32 C37 -111.76(16) . . . . ?
C38 P3 C32 C33 69.06(16) . . . . ?
C38 P3 C1 P2 -170.24(10) . . . . ?
C38 P3 C1 P1 -4.08(12) . . . . ?
C38 P3 C44 C45 -106.62(16) . . . . ?
C38 P3 C44 C49 61.67(16) . . . . ?
C1 P3 C32 C37 127.89(15) . . . . ?
C1 P3 C32 C33 -51.30(16) . . . . ?
C1 P3 C38 C43 -95.59(15) . . . . ?
C1 P3 C38 C39 85.50(16) . . . . ?
C1 P3 C44 C45 11.22(19) . . . . ?
C1 P3 C44 C49 179.52(14) . . . . ?
C1 P2 C26 C31 90.56(16) . . . . ?
C1 P2 C26 C27 -88.77(16) . . . . ?
C1 P2 C20 C25 -142.74(15) . . . . ?
C1 P2 C20 C21 44.58(17) . . . . ?
C1 P2 C14 C15 11.52(18) . . . . ?
C1 P2 C14 C19 -170.20(14) . . . . ?
C1 P1 C2 C3 -89.01(15) . . . . ?
C1 P1 C2 C7 100.37(15) . . . . ?
C1 P1 C8 C9 -148.41(14) . . . . ?
C1 P1 C8 C13 33.34(19) . . . . ?
C12 C13 C8 P1 178.85(15) . . . . ?
C12 C13 C8 C9 0.7(3) . . . . ?
C12 C11 C10 C9 0.8(3) . . . . ?
C25 C20 C21 C22 -1.4(3) . . . . ?
C7 C2 C3 C4 -1.8(3) . . . . ?
C13 C12 C11 C10 -0.9(3) . . . . ?
C6 C5 C4 C3 0.2(3) . . . . ?
C11 C12 C13 C8 0.2(3) . . . . ?
C39 C40 C41 C42 1.0(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C8 P1 C2 C3 41.35(16) . . . . ?
C8 P1 C2 C7 -129.27(15) . . . . ?
C8 P1 C1 P3 65.39(12) . . . . ?
C8 P1 C1 P2 -128.41(11) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C10 C9 C8 P1 -179.15(17) . . . . ?
C10 C9 C8 C13 -0.8(3) . . . . ?
C46 C45 C44 P3 169.38(15) . . . . ?
C46 C45 C44 C49 1.5(3) . . . . ?
C48 C49 C44 P3 -171.72(16) . . . . ?
C48 C49 C44 C45 -3.3(3) . . . . ?
C24 C23 C22 C21 1.5(3) . . . . ?
C18 C19 C14 P2 -177.78(15) . . . . ?
C18 C19 C14 C15 0.5(3) . . . . ?
C45 C46 C47 C48 -1.9(3) . . . . ?
C49 C48 C47 C46 0.0(4) . . . . ?
C47 C46 C45 C44 1.1(3) . . . . ?
C47 C48 C49 C44 2.5(3) . . . . ?
C44 P3 C32 C37 -1.23(18) . . . . ?
C44 P3 C32 C33 179.59(14) . . . . ?
C44 P3 C38 C43 26.92(16) . . . . ?
C44 P3 C38 C39 -151.99(15) . . . . ?
C44 P3 C1 P2 75.89(13) . . . . ?
C44 P3 C1 P1 -117.95(10) . . . . ?
C21 C20 C25 C24 1.5(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
O6B S2B C51B F4B 177.3(6) . . . . ?
O6B S2B C51B F5B -57.1(14) . . . . ?
O6B S2B C51B F6B 57.3(11) . . . . ?
O5B S2B C51B F4B 66.8(16) . . . . ?
O5B S2B C51B F5B -167.6(19) . . . . ?
O5B S2B C51B F6B -53.2(18) . . . . ?
O4B S2B C51B F4B -54.1(12) . . . . ?
O4B S2B C51B F5B 71.4(17) . . . . ?
O4B S2B C51B F6B -174.2(14) . . . . ?

_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 2.488
_oxdiff_exptl_absorpt_empirical_full_min 0.525
####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 1569741'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_audit_creation_date             2017-02-24
_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 F2 P3, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C52 H43 F5 N O3 P3 S'
_chemical_formula_weight         949.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H43F3N1O3P3S
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9625(4)
_cell_length_b                   18.9800(10)
_cell_length_c                   24.0879(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.354(4)
_cell_angle_gamma                90
_cell_volume                     4465.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17903
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.4740
_cell_measurement_theta_min      2.0220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 phi   -344.66   15.04   0.3000   19.9960
omega____ theta____ kappa____ phi______ frames
 -29.6591  -19.0000  -46.2250     -     1199

#__ type_ start__ end____ width___ exp.time_
  2 phi     34.16  344.36   0.3000   19.9990
omega____ theta____ kappa____ phi______ frames
  29.6584  -19.0000   46.2250     -     1034
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'π scans'
_diffrn_orient_matrix_UB_11      0.0681477000
_diffrn_orient_matrix_UB_12      0.0046219000
_diffrn_orient_matrix_UB_13      -0.0039849000
_diffrn_orient_matrix_UB_21      -0.0248026000
_diffrn_orient_matrix_UB_22      0.0191548000
_diffrn_orient_matrix_UB_23      -0.0252463000
_diffrn_orient_matrix_UB_31      0.0048457000
_diffrn_orient_matrix_UB_32      0.0317163000
_diffrn_orient_matrix_UB_33      0.0157786000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7458
_reflns_number_total             9473
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
;
_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         0.780
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.075
_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)+(0.0829P)²+8.2711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1814
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H30(0.037) H10(0.035) H11(0.036) H37(0.029) H46(0.04) H45(0.033)
 H12(0.034) H5(0.051) H31(0.03) H9(0.031) H13(0.031) H27(0.03) H48(0.036)
 H29(0.045) H28(0.041) H36(0.034) H47(0.039) H19(0.031) H21(0.028) H16(0.039)
 H34(0.037) H24(0.035) H22(0.033) H49(0.033) H18(0.038) H35(0.036) H25(0.029)
 H52A(0.133) H52B(0.133) H52C(0.133) H41(0.055) H7(0.037) H15(0.034) H17(0.041)
 H23(0.037) H33(0.032) H6(0.047) H42(0.048) H40(0.049) H43(0.039) H3(0.037)
 H4(0.046) H39(0.04)
 Fixed X: H30(0.669) H10(0.5788) H11(0.4939) H37(0.3854) H46(0.9169)
 H45(0.784) H12(0.3345) H5(0.0596) H31(0.5397) H9(0.4987) H13(0.2568)
 H27(0.6187) H48(0.7487) H29(0.7699) H28(0.7483) H36(0.4665) H47(0.9025)
 H19(0.2494) H21(0.3308) H16(-0.1104) H34(0.7649) H24(-0.002) H22(0.1187)
 H49(0.6069) H18(0.0806) H35(0.6568) H25(0.2107) H52A(0.677) H52B(0.6605)
 H52C(0.808) H41(0.6972) H7(0.03) H15(0.0551) H17(-0.0942) H23(-0.0467)
 H33(0.6875) H6(-0.0711) H42(0.488) H40(0.8546) H43(0.4415) H3(0.3932)
 H4(0.2926) H39(0.8056)
 Fixed Y: H30(0.4926) H10(0.0308) H11(-0.0737) H37(0.3308) H46(0.0882)
 H45(0.1801) H12(-0.0698) H5(0.3147) H31(0.4588) H9(0.1387) H13(0.0377)
 H27(0.2533) H48(-0.0464) H29(0.4073) H28(0.288) H36(0.3878) H47(-0.0239)
 H19(0.2219) H21(0.398) H16(0.0735) H34(0.4786) H24(0.3967) H22(0.452)
 H49(0.0429) H18(0.1917) H35(0.4618) H25(0.3437) H52A(0.3852) H52B(0.407)
 H52C(0.4095) H41(0.2735) H7(0.235) H15(0.1048) H17(0.1136) H23(0.4525)
 H33(0.4211) H6(0.2879) H42(0.2188) H40(0.2921) H43(0.1792) H3(0.229)
 H4(0.2853) H39(0.2587)
 Fixed Z: H30(0.7205) H10(0.7151) H11(0.6707) H37(0.4571) H46(0.6878)
 H45(0.6417) H12(0.5855) H5(0.74) H31(0.633) H9(0.6767) H13(0.5459) H27(0.674)
 H48(0.5647) H29(0.7848) H28(0.7617) H36(0.3847) H47(0.6496) H19(0.4602)
 H21(0.6596) H16(0.4821) H34(0.4997) H24(0.4931) H22(0.6574) H49(0.5198)
 H18(0.3818) H35(0.4065) H25(0.4943) H52A(0.2263) H52B(0.2888) H52C(0.272)
 H41(0.3317) H7(0.5823) H15(0.5614) H17(0.3924) H23(0.5738) H33(0.573)
 H6(0.6516) H42(0.3345) H40(0.4151) H43(0.4206) H3(0.6939) H4(0.7617)
 H39(0.5017)
;
_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
P2 P 0.45921(7) 0.32602(4) 0.57821(3) 0.01916(19) Uani 1 1 d . . . . .
P3 P 0.30510(8) 0.18477(4) 0.57864(4) 0.02069(19) Uani 1 1 d . . . . .
P1 P 0.57571(8) 0.19195(4) 0.53847(4) 0.02041(19) Uani 1 1 d . . . . .
S1 S 0.16547(12) 0.34184(5) 0.31746(4) 0.0406(3) Uani 1 1 d . . . . .
F2 F 0.68661(17) 0.25267(10) 0.57126(8) 0.0235(4) Uani 1 1 d . . . . .
F1 F 0.46068(17) 0.13280(10) 0.50698(8) 0.0238(4) Uani 1 1 d . . . . .
F4 F 0.2033(2) 0.44468(13) 0.39196(11) 0.0476(6) Uani 1 1 d . . . . .
F5 F 0.0488(3) 0.46578(13) 0.31865(10) 0.0465(6) Uani 1 1 d . . . . .
F3 F 0.0082(3) 0.39505(15) 0.38245(12) 0.0569(7) Uani 1 1 d . . . . .
O1 O 0.2277(3) 0.29614(14) 0.36263(12) 0.0435(7) Uani 1 1 d . . . . .
O3 O 0.0424(4) 0.31667(18) 0.28224(16) 0.0747(12) Uani 1 1 d . . . . .
O2 O 0.2604(4) 0.37562(18) 0.28804(14) 0.0614(10) Uani 1 1 d . . . . .
C26 C 0.5650(3) 0.35240(17) 0.64499(14) 0.0231(7) Uani 1 1 d . . . . .
N1 N 0.6655(5) 0.5460(3) 0.2259(2) 0.0758(15) Uani 1 1 d . . . . .
C51 C 0.6857(5) 0.4884(3) 0.2401(2) 0.0577(13) Uani 1 1 d . . . . .
C30 C 0.6580(3) 0.4441(2) 0.71099(16) 0.0310(8) Uani 1 1 d . . . . .
H30 H 0.6690 0.4926 0.7205 0.037 Uiso 1 1 calc R . . . .
C10 C 0.5121(3) 0.03229(19) 0.68099(15) 0.0288(7) Uani 1 1 d . . . . .
H10 H 0.5788 0.0308 0.7151 0.035 Uiso 1 1 calc R . . . .
C11 C 0.4627(3) -0.02957(19) 0.65445(15) 0.0297(8) Uani 1 1 d . . . . .
H11 H 0.4939 -0.0737 0.6707 0.036 Uiso 1 1 calc R . . . .
C37 C 0.4629(3) 0.36090(17) 0.46608(14) 0.0242(7) Uani 1 1 d . . . . .
H37 H 0.3854 0.3308 0.4571 0.029 Uiso 1 1 calc R . . . .
C46 C 0.8551(3) 0.0793(2) 0.65317(16) 0.0330(8) Uani 1 1 d . . . . .
H46 H 0.9169 0.0882 0.6878 0.040 Uiso 1 1 calc R . . . .
C45 C 0.7750(3) 0.13402(19) 0.62603(15) 0.0277(7) Uani 1 1 d . . . . .
H45 H 0.7840 0.1801 0.6417 0.033 Uiso 1 1 calc R . . . .
C12 C 0.3676(3) -0.02725(18) 0.60405(16) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.3345 -0.0698 0.5855 0.034 Uiso 1 1 calc R . . . .
C5 C 0.1010(4) 0.2920(2) 0.71242(19) 0.0423(10) Uani 1 1 d . . . . .
H5 H 0.0596 0.3147 0.7400 0.051 Uiso 1 1 calc R . . . .
C31 C 0.5814(3) 0.42401(18) 0.65915(15) 0.0254(7) Uani 1 1 d . . . . .
H31 H 0.5397 0.4588 0.6330 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4645(3) 0.09635(18) 0.65807(15) 0.0257(7) Uani 1 1 d . . . . .
H9 H 0.4987 0.1387 0.6767 0.031 Uiso 1 1 calc R . . . .
C13 C 0.3210(3) 0.03659(18) 0.58081(15) 0.0256(7) Uani 1 1 d . . . . .
H13 H 0.2568 0.0377 0.5459 0.031 Uiso 1 1 calc R . . . .
C27 C 0.6282(3) 0.30185(19) 0.68340(14) 0.0246(7) Uani 1 1 d . . . . .
H27 H 0.6187 0.2533 0.6740 0.030 Uiso 1 1 calc R . . . .
C1 C 0.4429(3) 0.23541(17) 0.56583(14) 0.0215(7) Uani 1 1 d . . . . .
C48 C 0.7545(4) -0.00042(19) 0.58062(16) 0.0300(8) Uani 1 1 d . . . . .
H48 H 0.7487 -0.0464 0.5647 0.036 Uiso 1 1 calc R . . . .
C29 C 0.7186(4) 0.3934(2) 0.74902(17) 0.0372(9) Uani 1 1 d . . . . .
H29 H 0.7699 0.4073 0.7848 0.045 Uiso 1 1 calc R . . . .
C28 C 0.7051(3) 0.3224(2) 0.73551(16) 0.0345(8) Uani 1 1 d . . . . .
H28 H 0.7483 0.2880 0.7617 0.041 Uiso 1 1 calc R . . . .
C36 C 0.5107(3) 0.39464(19) 0.42297(15) 0.0283(7) Uani 1 1 d . . . . .
H36 H 0.4665 0.3878 0.3847 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1706(3) 0.16592(17) 0.51793(15) 0.0249(7) Uani 1 1 d . . . . .
C47 C 0.8463(4) 0.0129(2) 0.63090(16) 0.0324(8) Uani 1 1 d . . . . .
H47 H 0.9025 -0.0239 0.6496 0.039 Uiso 1 1 calc R . . . .
C32 C 0.5268(3) 0.37046(17) 0.52266(14) 0.0218(6) Uani 1 1 d . . . . .
C44 C 0.6812(3) 0.12105(17) 0.57563(14) 0.0221(7) Uani 1 1 d . . . . .
C19 C 0.1767(3) 0.19156(18) 0.46483(15) 0.0255(7) Uani 1 1 d . . . . .
H19 H 0.2494 0.2219 0.4602 0.031 Uiso 1 1 calc R . . . .
C38 C 0.6170(3) 0.21607(18) 0.47028(14) 0.0253(7) Uani 1 1 d . . . . .
C8 C 0.3667(3) 0.09963(17) 0.60783(14) 0.0219(6) Uani 1 1 d . . . . .
C21 C 0.2638(3) 0.39794(17) 0.62558(14) 0.0237(7) Uani 1 1 d . . . . .
H21 H 0.3308 0.3980 0.6596 0.028 Uiso 1 1 calc R . . . .
C16 C -0.0366(3) 0.10331(19) 0.47767(17) 0.0327(8) Uani 1 1 d . . . . .
H16 H -0.1104 0.0735 0.4821 0.039 Uiso 1 1 calc R . . . .
C34 C 0.6878(3) 0.44826(19) 0.49127(16) 0.0310(8) Uani 1 1 d . . . . .
H34 H 0.7649 0.4786 0.4997 0.037 Uiso 1 1 calc R . . . .
C24 C 0.0662(3) 0.39739(19) 0.52682(16) 0.0291(8) Uani 1 1 d . . . . .
H24 H -0.0020 0.3967 0.4931 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1375(3) 0.43008(18) 0.62427(15) 0.0277(7) Uani 1 1 d . . . . .
H22 H 0.1187 0.4520 0.6574 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2921(3) 0.36594(16) 0.57747(14) 0.0213(6) Uani 1 1 d . . . . .
C49 C 0.6712(3) 0.05291(18) 0.55360(15) 0.0272(7) Uani 1 1 d . . . . .
H49 H 0.6069 0.0429 0.5198 0.033 Uiso 1 1 calc R . . . .
C18 C 0.0768(3) 0.17315(19) 0.41806(16) 0.0316(8) Uani 1 1 d . . . . .
H18 H 0.0806 0.1917 0.3818 0.038 Uiso 1 1 calc R . . . .
C35 C 0.6236(3) 0.43846(19) 0.43599(16) 0.0302(8) Uani 1 1 d . . . . .
H35 H 0.6568 0.4618 0.4065 0.036 Uiso 1 1 calc R . . . .
C2 C 0.2227(3) 0.22654(17) 0.63095(15) 0.0252(7) Uani 1 1 d . . . . .
C25 C 0.1924(3) 0.36552(18) 0.52746(14) 0.0239(7) Uani 1 1 d . . . . .
H25 H 0.2107 0.3437 0.4943 0.029 Uiso 1 1 calc R . . . .
C52 C 0.7097(6) 0.4169(3) 0.2582(3) 0.088(2) Uani 1 1 d . . . . .
H52A H 0.6770 0.3852 0.2263 0.133 Uiso 1 1 calc GR . . . .
H52B H 0.6605 0.4070 0.2888 0.133 Uiso 1 1 calc GR . . . .
H52C H 0.8080 0.4095 0.2720 0.133 Uiso 1 1 calc GR . . . .
C41 C 0.6769(5) 0.2589(2) 0.36685(18) 0.0458(11) Uani 1 1 d . . . . .
H41 H 0.6972 0.2735 0.3317 0.055 Uiso 1 1 calc R . . . .
C50 C 0.1038(4) 0.4149(2) 0.35430(15) 0.0306(8) Uani 1 1 d . . . . .
C7 C 0.0835(3) 0.24463(18) 0.61868(17) 0.0311(8) Uani 1 1 d . . . . .
H7 H 0.0300 0.2350 0.5823 0.037 Uiso 1 1 calc R . . . .
C15 C 0.0615(3) 0.12174(18) 0.52490(16) 0.0286(7) Uani 1 1 d . . . . .
H15 H 0.0551 0.1048 0.5614 0.034 Uiso 1 1 calc R . . . .
C17 C -0.0283(3) 0.1278(2) 0.42447(17) 0.0345(9) Uani 1 1 d . . . . .
H17 H -0.0942 0.1136 0.3924 0.041 Uiso 1 1 calc R . . . .
C23 C 0.0391(3) 0.43010(19) 0.57482(16) 0.0308(8) Uani 1 1 d . . . . .
H23 H -0.0467 0.4525 0.5738 0.037 Uiso 1 1 calc R . . . .
C33 C 0.6415(3) 0.41441(18) 0.53494(16) 0.0269(7) Uani 1 1 d . . . . .
H33 H 0.6875 0.4211 0.5730 0.032 Uiso 1 1 calc R . . . .
C6 C 0.0237(4) 0.2766(2) 0.6598(2) 0.0392(10) Uani 1 1 d . . . . .
H6 H -0.0711 0.2879 0.6516 0.047 Uiso 1 1 calc R . . . .
C42 C 0.5532(5) 0.2259(2) 0.36855(17) 0.0404(9) Uani 1 1 d . . . . .
H42 H 0.4880 0.2188 0.3345 0.048 Uiso 1 1 calc R . . . .
C40 C 0.7696(4) 0.2701(2) 0.41635(19) 0.0407(10) Uani 1 1 d . . . . .
H40 H 0.8546 0.2921 0.4151 0.049 Uiso 1 1 calc R . . . .
C43 C 0.5246(4) 0.20341(19) 0.41986(15) 0.0322(8) Uani 1 1 d . . . . .
H43 H 0.4415 0.1792 0.4206 0.039 Uiso 1 1 calc R . . . .
C3 C 0.2991(4) 0.24160(19) 0.68487(15) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.3932 0.2290 0.6939 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2395(4) 0.2747(2) 0.72542(17) 0.0387(9) Uani 1 1 d . . . . .
H4 H 0.2926 0.2853 0.7617 0.046 Uiso 1 1 calc R . . . .
C39 C 0.7410(4) 0.2498(2) 0.46784(17) 0.0331(8) Uani 1 1 d . . . . .
H39 H 0.8056 0.2587 0.5017 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
P2 C26 1.812(3) . ?
P2 C1 1.748(3) . ?
P2 C32 1.820(3) . ?
P2 C20 1.826(3) . ?
P3 C1 1.752(3) . ?
P3 C14 1.814(3) . ?
P3 C8 1.820(3) . ?
P3 C2 1.816(3) . ?
P1 F2 1.6818(19) . ?
P1 F1 1.6754(19) . ?
P1 C1 1.791(3) . ?
P1 C44 1.830(3) . ?
P1 C38 1.828(3) . ?
S1 O1 1.434(3) . ?
S1 O3 1.429(4) . ?
S1 O2 1.439(4) . ?
S1 C50 1.817(4) . ?
F4 C50 1.331(4) . ?
F5 C50 1.336(4) . ?
F3 C50 1.328(4) . ?
C26 C31 1.403(5) . ?
C26 C27 1.394(5) . ?
N1 C51 1.151(7) . ?
C51 C52 1.432(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C30 C29 1.383(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(5) . ?
C10 C9 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.382(5) . ?
C37 C32 1.398(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(5) . ?
C46 C47 1.365(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.400(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(6) . ?
C5 C4 1.393(6) . ?
C31 H31 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.398(5) . ?
C13 H13 0.9500 . ?
C13 C8 1.395(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.390(5) . ?
C48 C49 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(6) . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.384(5) . ?
C14 C19 1.381(5) . ?
C14 C15 1.409(4) . ?
C47 H47 0.9500 . ?
C32 C33 1.398(4) . ?
C44 C49 1.394(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(5) . ?
C38 C43 1.392(5) . ?
C38 C39 1.403(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C20 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(5) . ?
C16 C17 1.381(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(5) . ?
C34 C33 1.387(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C24 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C20 C25 1.403(5) . ?
C49 H49 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.387(5) . ?
C35 H35 0.9500 . ?
C2 C7 1.403(4) . ?
C2 C3 1.399(5) . ?
C25 H25 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.390(6) . ?
C41 C40 1.373(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(5) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C6 H6 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.389(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.381(5) . ?
C43 H43 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C4 H4 0.9500 . ?
C39 H39 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
C26 P2 C32 106.85(15) . . ?
C26 P2 C20 105.31(15) . . ?
C1 P2 C26 116.22(16) . . ?
C1 P2 C32 111.48(15) . . ?
C1 P2 C20 110.65(14) . . ?
C32 P2 C20 105.62(14) . . ?
C1 P3 C14 116.49(16) . . ?
C1 P3 C8 109.81(14) . . ?
C1 P3 C2 111.07(15) . . ?
C14 P3 C8 106.01(15) . . ?
C14 P3 C2 106.42(15) . . ?
C2 P3 C8 106.48(15) . . ?
F2 P1 C1 88.64(12) . . ?
F2 P1 C44 90.75(12) . . ?
F2 P1 C38 90.42(13) . . ?
F1 P1 F2 177.84(10) . . ?
F1 P1 C1 89.21(12) . . ?
F1 P1 C44 90.27(12) . . ?
F1 P1 C38 90.89(13) . . ?
C1 P1 C44 123.62(15) . . ?
C1 P1 C38 121.89(15) . . ?
C38 P1 C44 114.49(14) . . ?
O1 S1 O2 114.5(2) . . ?
O1 S1 C50 103.21(17) . . ?
O3 S1 O1 116.2(2) . . ?
O3 S1 O2 115.2(3) . . ?
O3 S1 C50 102.2(2) . . ?
O2 S1 C50 102.62(18) . . ?
C31 C26 P2 120.2(3) . . ?
C27 C26 P2 120.5(3) . . ?
C27 C26 C31 119.3(3) . . ?
N1 C51 C52 179.2(7) . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(3) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C32 120.9(3) . . ?
C32 C37 H37 119.5 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C47 C46 C45 121.2(3) . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 119.9(3) . . ?
C44 C45 H45 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C8 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
P2 C1 P3 124.02(17) . . ?
P2 C1 P1 117.73(17) . . ?
P3 C1 P1 118.25(18) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C49 C48 C47 120.4(3) . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C19 C14 P3 121.2(2) . . ?
C19 C14 C15 119.7(3) . . ?
C15 C14 P3 119.1(3) . . ?
C46 C47 C48 119.4(3) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C37 C32 P2 119.5(2) . . ?
C37 C32 C33 118.7(3) . . ?
C33 C32 P2 121.8(3) . . ?
C45 C44 P1 121.1(3) . . ?
C49 C44 P1 120.3(3) . . ?
C49 C44 C45 118.6(3) . . ?
C14 C19 H19 119.8 . . ?
C14 C19 C18 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C43 C38 P1 120.9(3) . . ?
C43 C38 C39 118.6(3) . . ?
C39 C38 P1 120.5(3) . . ?
C9 C8 P3 119.9(3) . . ?
C13 C8 P3 121.8(2) . . ?
C13 C8 C9 118.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.9(3) . . ?
C35 C34 H34 119.6 . . ?
C35 C34 C33 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C20 P2 120.6(2) . . ?
C21 C20 C25 119.6(3) . . ?
C25 C20 P2 119.8(2) . . ?
C48 C49 C44 120.5(3) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C7 C2 P3 121.6(3) . . ?
C3 C2 P3 119.7(2) . . ?
C3 C2 C7 118.7(3) . . ?
C24 C25 C20 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(4) . . ?
F4 C50 S1 112.3(2) . . ?
F4 C50 F5 106.7(3) . . ?
F5 C50 S1 111.9(2) . . ?
F3 C50 S1 112.2(3) . . ?
F3 C50 F4 106.6(3) . . ?
F3 C50 F5 106.8(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(4) . . ?
C42 C43 H43 119.8 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?

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 C26 C31 C30 177.6(2) . . . . ?
P2 C26 C27 C28 -177.6(3) . . . . ?
P2 C32 C33 C34 -178.7(3) . . . . ?
P2 C20 C25 C24 -178.6(3) . . . . ?
P3 C14 C19 C18 176.2(3) . . . . ?
P3 C14 C15 C16 -175.6(3) . . . . ?
P3 C2 C7 C6 -180.0(3) . . . . ?
P3 C2 C3 C4 178.8(3) . . . . ?
P1 C44 C49 C48 177.7(3) . . . . ?
P1 C38 C43 C42 175.9(3) . . . . ?
P1 C38 C39 C40 -177.8(3) . . . . ?
F2 P1 C1 P2 29.02(19) . . . . ?
F2 P1 C1 P3 -150.88(19) . . . . ?
F2 P1 C44 C45 21.2(3) . . . . ?
F2 P1 C44 C49 -157.8(3) . . . . ?
F2 P1 C38 C43 -156.0(3) . . . . ?
F2 P1 C38 C39 21.9(3) . . . . ?
F1 P1 C1 P2 -151.19(19) . . . . ?
F1 P1 C1 P3 28.92(19) . . . . ?
F1 P1 C44 C45 -156.9(3) . . . . ?
F1 P1 C44 C49 24.1(3) . . . . ?
F1 P1 C38 C43 22.2(3) . . . . ?
F1 P1 C38 C39 -159.8(3) . . . . ?
O1 S1 C50 F4 56.3(3) . . . . ?
O1 S1 C50 F5 176.2(3) . . . . ?
O1 S1 C50 F3 -63.7(3) . . . . ?
O3 S1 C50 F4 177.2(3) . . . . ?
O3 S1 C50 F5 -62.8(3) . . . . ?
O3 S1 C50 F3 57.2(3) . . . . ?
O2 S1 C50 F4 -63.0(3) . . . . ?
O2 S1 C50 F5 56.9(3) . . . . ?
O2 S1 C50 F3 176.9(3) . . . . ?
C26 P2 C1 P3 96.7(2) . . . . ?
C26 P2 C1 P1 -83.2(2) . . . . ?
C26 P2 C32 C37 -178.7(2) . . . . ?
C26 P2 C32 C33 1.1(3) . . . . ?
C26 P2 C20 C21 -9.2(3) . . . . ?
C26 P2 C20 C25 169.5(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C30 C29 C28 C27 -1.0(6) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C10 C9 C8 P3 179.7(3) . . . . ?
C10 C9 C8 C13 -1.5(5) . . . . ?
C11 C10 C9 C8 -0.3(5) . . . . ?
C11 C12 C13 C8 -1.0(5) . . . . ?
C37 C36 C35 C34 0.1(5) . . . . ?
C37 C32 C33 C34 1.1(5) . . . . ?
C46 C45 C44 P1 -179.4(3) . . . . ?
C46 C45 C44 C49 -0.4(5) . . . . ?
C45 C46 C47 C48 -0.9(5) . . . . ?
C45 C44 C49 C48 -1.2(5) . . . . ?
C12 C13 C8 P3 -179.1(3) . . . . ?
C12 C13 C8 C9 2.2(5) . . . . ?
C31 C26 C27 C28 0.8(5) . . . . ?
C31 C30 C29 C28 1.0(5) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C27 C26 C31 C30 -0.8(5) . . . . ?
C1 P2 C26 C31 -178.5(2) . . . . ?
C1 P2 C26 C27 -0.1(3) . . . . ?
C1 P2 C32 C37 53.3(3) . . . . ?
C1 P2 C32 C33 -126.9(3) . . . . ?
C1 P2 C20 C21 117.1(3) . . . . ?
C1 P2 C20 C25 -64.2(3) . . . . ?
C1 P3 C14 C19 -1.1(3) . . . . ?
C1 P3 C14 C15 176.0(2) . . . . ?
C1 P3 C8 C9 58.3(3) . . . . ?
C1 P3 C8 C13 -120.4(3) . . . . ?
C1 P3 C2 C7 121.6(3) . . . . ?
C1 P3 C2 C3 -58.1(3) . . . . ?
C1 P1 C44 C45 -67.7(3) . . . . ?
C1 P1 C44 C49 113.4(3) . . . . ?
C1 P1 C38 C43 -67.4(3) . . . . ?
C1 P1 C38 C39 110.6(3) . . . . ?
C29 C30 C31 C26 -0.1(5) . . . . ?
C36 C37 C32 P2 179.2(2) . . . . ?
C36 C37 C32 C33 -0.6(5) . . . . ?
C14 P3 C1 P2 98.6(2) . . . . ?
C14 P3 C1 P1 -81.5(2) . . . . ?
C14 P3 C8 C9 -175.1(2) . . . . ?
C14 P3 C8 C13 6.2(3) . . . . ?
C14 P3 C2 C7 -6.1(3) . . . . ?
C14 P3 C2 C3 174.2(3) . . . . ?
C14 C19 C18 C17 -1.2(5) . . . . ?
C47 C46 C45 C44 1.5(5) . . . . ?
C47 C48 C49 C44 1.8(5) . . . . ?
C32 P2 C26 C31 56.4(3) . . . . ?
C32 P2 C26 C27 -125.3(3) . . . . ?
C32 P2 C1 P3 -140.5(2) . . . . ?
C32 P2 C1 P1 39.6(2) . . . . ?
C32 P2 C20 C21 -122.1(3) . . . . ?
C32 P2 C20 C25 56.6(3) . . . . ?
C32 C37 C36 C35 0.0(5) . . . . ?
C44 P1 C1 P2 119.0(2) . . . . ?
C44 P1 C1 P3 -60.9(3) . . . . ?
C44 P1 C38 C43 112.9(3) . . . . ?
C44 P1 C38 C39 -69.1(3) . . . . ?
C19 C14 C15 C16 1.6(5) . . . . ?
C19 C18 C17 C16 2.7(5) . . . . ?
C38 P1 C1 P2 -60.6(3) . . . . ?
C38 P1 C1 P3 119.5(2) . . . . ?
C38 P1 C44 C45 112.0(3) . . . . ?
C38 P1 C44 C49 -67.0(3) . . . . ?
C8 P3 C1 P2 -140.9(2) . . . . ?
C8 P3 C1 P1 39.0(2) . . . . ?
C8 P3 C14 C19 -123.6(3) . . . . ?
C8 P3 C14 C15 53.5(3) . . . . ?
C8 P3 C2 C7 -118.9(3) . . . . ?
C8 P3 C2 C3 61.4(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C21 C20 C25 C24 0.1(5) . . . . ?
C22 C21 C20 P2 178.2(3) . . . . ?
C22 C21 C20 C25 -0.5(5) . . . . ?
C20 P2 C26 C31 -55.7(3) . . . . ?
C20 P2 C26 C27 122.7(3) . . . . ?
C20 P2 C1 P3 -23.3(3) . . . . ?
C20 P2 C1 P1 156.83(18) . . . . ?
C20 P2 C32 C37 -66.9(3) . . . . ?
C20 P2 C32 C33 112.9(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C49 C48 C47 C46 -0.8(5) . . . . ?
C35 C34 C33 C32 -0.9(5) . . . . ?
C2 P3 C1 P2 -23.4(3) . . . . ?
C2 P3 C1 P1 156.47(19) . . . . ?
C2 P3 C14 C19 123.3(3) . . . . ?
C2 P3 C14 C15 -59.6(3) . . . . ?
C2 P3 C8 C9 -62.1(3) . . . . ?
C2 P3 C8 C13 119.3(3) . . . . ?
C2 C7 C6 C5 1.3(6) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C25 C24 C23 C22 -1.2(5) . . . . ?
C41 C42 C43 C38 2.6(6) . . . . ?
C41 C40 C39 C38 1.2(6) . . . . ?
C7 C2 C3 C4 -0.9(5) . . . . ?
C15 C14 C19 C18 -1.0(5) . . . . ?
C15 C16 C17 C18 -2.1(5) . . . . ?
C17 C16 C15 C14 -0.1(5) . . . . ?
C23 C24 C25 C20 0.8(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C42 C41 C40 C39 -0.7(6) . . . . ?
C40 C41 C42 C43 -1.1(6) . . . . ?
C43 C38 C39 C40 0.3(5) . . . . ?
C3 C2 C7 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 -1.1(6) . . . . ?
C39 C38 C43 C42 -2.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
