# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mo_vic1430_0m
_database_code_depnum_ccdc_archive 'CCDC 1040080'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2014-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        '[(dmpe)SbF][OTf]2'
_chemical_formula_moiety         'C6 H16 F P2 Sb, 2(C F3 O3 S)'
_chemical_formula_sum            'C8 H16 F7 O6 P2 S2 Sb'
_chemical_formula_weight         589.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   14.5029(6)
_cell_length_b                   8.9034(4)
_cell_length_c                   14.9927(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.2600(10)
_cell_angle_gamma                90
_cell_volume                     1920.41(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.667
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_number            52517
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.304
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3773
_reflns_number_total             4279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+1.2406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0490
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.63758(2) 0.42233(2) 0.41534(2) 0.02317(5) Uani 1 1 d . . . . .
S002 S 0.82014(4) 0.69598(6) 0.46851(4) 0.02717(12) Uani 1 1 d . . . . .
S003 S 0.57740(4) 0.29956(7) 0.62165(4) 0.02860(12) Uani 1 1 d . . . . .
P2 P 0.74728(4) 0.20012(6) 0.40417(4) 0.02414(12) Uani 1 1 d . . . . .
P3 P 0.52513(4) 0.23696(7) 0.32442(4) 0.02482(12) Uani 1 1 d . . . . .
F4 F 0.66338(10) 0.47432(16) 0.29449(9) 0.0367(3) Uani 1 1 d . . . . .
F007 F 0.94040(12) 0.83433(19) 0.58447(12) 0.0592(5) Uani 1 1 d . . . . .
F008 F 0.71836(12) 0.16241(19) 0.71257(11) 0.0563(5) Uani 1 1 d . . . . .
F009 F 0.67645(12) 0.3656(2) 0.77455(10) 0.0525(4) Uani 1 1 d . . . . .
O5 O 0.60516(11) 0.23617(18) 0.53912(10) 0.0323(4) Uani 1 1 d . . . . .
F00B F 0.75098(11) 0.3775(2) 0.66002(12) 0.0518(4) Uani 1 1 d . . . . .
O7 O 0.55377(12) 0.45635(19) 0.61356(11) 0.0378(4) Uani 1 1 d . . . . .
O6 O 0.81035(12) 0.5376(2) 0.44577(13) 0.0415(4) Uani 1 1 d . . . . .
O8 O 0.74778(12) 0.7556(2) 0.51429(13) 0.0423(4) Uani 1 1 d . . . . .
O9 O 0.84678(13) 0.7887(2) 0.39803(12) 0.0454(5) Uani 1 1 d . . . . .
F00G F 0.99670(11) 0.6520(2) 0.51456(15) 0.0683(6) Uani 1 1 d . . . . .
F00H F 0.91334(15) 0.6071(2) 0.61963(13) 0.0741(6) Uani 1 1 d . . . . .
O00I O 0.51671(13) 0.2063(2) 0.66452(13) 0.0504(5) Uani 1 1 d . . . . .
C15 C 0.59864(16) 0.0873(3) 0.29045(16) 0.0280(5) Uani 1 1 d . . . . .
C12 C 0.67460(17) 0.0413(3) 0.36485(17) 0.0290(5) Uani 1 1 d . . . . .
C11 C 0.82233(18) 0.2444(3) 0.32150(18) 0.0333(5) Uani 1 1 d . . . . .
C00M C 0.68652(18) 0.3013(3) 0.69661(17) 0.0361(6) Uani 1 1 d . . . . .
C14 C 0.4696(2) 0.3169(3) 0.22119(18) 0.0369(6) Uani 1 1 d . . . . .
C10 C 0.8175(2) 0.1467(3) 0.50577(18) 0.0355(6) Uani 1 1 d . . . . .
C00P C 0.92265(19) 0.6969(3) 0.5515(2) 0.0428(6) Uani 1 1 d . . . . .
C13 C 0.43657(19) 0.1580(3) 0.3840(2) 0.0366(6) Uani 1 1 d . . . . .
H15A H 0.6249(16) 0.130(3) 0.2388(16) 0.029(6) Uiso 1 1 d . . . . .
H15B H 0.5581(17) 0.007(3) 0.2718(16) 0.031(6) Uiso 1 1 d . . . . .
H12A H 0.6518(16) 0.000(3) 0.4170(16) 0.031(7) Uiso 1 1 d . . . . .
H12B H 0.7146(17) -0.038(3) 0.3447(16) 0.034(7) Uiso 1 1 d . . . . .
H10A H 0.781(2) 0.105(3) 0.5425(19) 0.044(8) Uiso 1 1 d . . . . .
H10B H 0.8492(18) 0.227(3) 0.5272(18) 0.035(7) Uiso 1 1 d . . . . .
H10C H 0.859(2) 0.079(3) 0.4898(19) 0.045(8) Uiso 1 1 d . . . . .
H11A H 0.7840(19) 0.256(3) 0.2641(19) 0.045(8) Uiso 1 1 d . . . . .
H11B H 0.8568(19) 0.332(3) 0.3368(18) 0.045(8) Uiso 1 1 d . . . . .
H11C H 0.863(2) 0.163(3) 0.3196(18) 0.048(8) Uiso 1 1 d . . . . .
H14A H 0.513(2) 0.364(4) 0.189(2) 0.057(9) Uiso 1 1 d . . . . .
H14B H 0.428(2) 0.389(4) 0.232(2) 0.053(9) Uiso 1 1 d . . . . .
H14C H 0.435(2) 0.233(3) 0.187(2) 0.058(9) Uiso 1 1 d . . . . .
H13A H 0.464(2) 0.110(3) 0.432(2) 0.044(8) Uiso 1 1 d . . . . .
H13B H 0.3989(18) 0.231(3) 0.4029(17) 0.038(7) Uiso 1 1 d . . . . .
H13C H 0.399(2) 0.095(3) 0.344(2) 0.051(9) 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
Sb1 P2 2.5575(6) . ?
Sb1 P3 2.5846(6) . ?
Sb1 F4 1.9516(13) . ?
S002 O6 1.4537(18) . ?
S002 O8 1.4272(17) . ?
S002 O9 1.4320(18) . ?
S002 C00P 1.814(3) . ?
S003 O5 1.4620(16) . ?
S003 O7 1.4389(18) . ?
S003 O00I 1.4215(19) . ?
S003 C00M 1.822(3) . ?
P2 C12 1.817(2) . ?
P2 C11 1.794(3) . ?
P2 C10 1.786(3) . ?
P3 C15 1.819(2) . ?
P3 C14 1.799(3) . ?
P3 C13 1.798(3) . ?
F007 C00P 1.332(3) . ?
F008 C00M 1.331(3) . ?
F009 C00M 1.326(3) . ?
F00B C00M 1.329(3) . ?
F00G C00P 1.331(3) . ?
F00H C00P 1.318(3) . ?
C15 C12 1.521(3) . ?
C15 H15A 0.98(2) . ?
C15 H15B 0.94(3) . ?
C12 H12A 0.96(2) . ?
C12 H12B 0.98(3) . ?
C11 H11A 0.97(3) . ?
C11 H11B 0.94(3) . ?
C11 H11C 0.94(3) . ?
C14 H14A 0.94(3) . ?
C14 H14B 0.92(3) . ?
C14 H14C 1.01(3) . ?
C10 H10A 0.89(3) . ?
C10 H10B 0.89(3) . ?
C10 H10C 0.90(3) . ?
C13 H13A 0.88(3) . ?
C13 H13B 0.92(3) . ?
C13 H13C 0.95(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
P2 Sb1 P3 80.082(18) . . ?
F4 Sb1 P2 85.92(4) . . ?
F4 Sb1 P3 81.02(4) . . ?
O6 S002 C00P 102.28(11) . . ?
O8 S002 O6 114.70(11) . . ?
O8 S002 O9 115.07(12) . . ?
O8 S002 C00P 104.89(13) . . ?
O9 S002 O6 114.44(12) . . ?
O9 S002 C00P 103.26(13) . . ?
O5 S003 C00M 102.40(11) . . ?
O7 S003 O5 113.04(10) . . ?
O7 S003 C00M 102.89(11) . . ?
O00I S003 O5 114.18(11) . . ?
O00I S003 O7 116.77(12) . . ?
O00I S003 C00M 105.38(12) . . ?
C12 P2 Sb1 106.44(8) . . ?
C11 P2 Sb1 108.18(9) . . ?
C11 P2 C12 108.96(12) . . ?
C10 P2 Sb1 116.25(10) . . ?
C10 P2 C12 108.31(13) . . ?
C10 P2 C11 108.53(14) . . ?
C15 P3 Sb1 105.21(8) . . ?
C14 P3 Sb1 112.65(10) . . ?
C14 P3 C15 105.29(12) . . ?
C13 P3 Sb1 115.48(10) . . ?
C13 P3 C15 109.48(13) . . ?
C13 P3 C14 108.18(14) . . ?
P3 C15 H15A 103.9(14) . . ?
P3 C15 H15B 105.8(15) . . ?
C12 C15 P3 112.80(16) . . ?
C12 C15 H15A 111.4(14) . . ?
C12 C15 H15B 112.4(15) . . ?
H15A C15 H15B 110(2) . . ?
P2 C12 H12A 106.3(15) . . ?
P2 C12 H12B 108.4(15) . . ?
C15 C12 P2 111.43(16) . . ?
C15 C12 H12A 114.1(14) . . ?
C15 C12 H12B 111.6(15) . . ?
H12A C12 H12B 105(2) . . ?
P2 C11 H11A 107.9(16) . . ?
P2 C11 H11B 111.4(16) . . ?
P2 C11 H11C 107.1(17) . . ?
H11A C11 H11B 111(2) . . ?
H11A C11 H11C 111(2) . . ?
H11B C11 H11C 109(2) . . ?
F008 C00M S003 110.97(18) . . ?
F009 C00M S003 111.32(18) . . ?
F009 C00M F008 108.5(2) . . ?
F009 C00M F00B 107.8(2) . . ?
F00B C00M S003 110.57(17) . . ?
F00B C00M F008 107.6(2) . . ?
P3 C14 H14A 110.9(19) . . ?
P3 C14 H14B 111.3(19) . . ?
P3 C14 H14C 106.5(17) . . ?
H14A C14 H14B 107(3) . . ?
H14A C14 H14C 113(2) . . ?
H14B C14 H14C 109(2) . . ?
P2 C10 H10A 108.9(19) . . ?
P2 C10 H10B 108.0(17) . . ?
P2 C10 H10C 106.1(18) . . ?
H10A C10 H10B 115(2) . . ?
H10A C10 H10C 111(3) . . ?
H10B C10 H10C 107(2) . . ?
F007 C00P S002 111.21(18) . . ?
F00G C00P S002 110.3(2) . . ?
F00G C00P F007 107.6(2) . . ?
F00H C00P S002 111.9(2) . . ?
F00H C00P F007 107.7(2) . . ?
F00H C00P F00G 107.9(2) . . ?
P3 C13 H13A 108.5(19) . . ?
P3 C13 H13B 111.4(16) . . ?
P3 C13 H13C 108.1(18) . . ?
H13A C13 H13B 109(2) . . ?
H13A C13 H13C 113(3) . . ?
H13B C13 H13C 107(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 P2 C12 C15 42.12(19) . . . . ?
Sb1 P3 C15 C12 41.44(18) . . . . ?
P3 C15 C12 P2 -57.1(2) . . . . ?
O5 S003 C00M F008 -63.3(2) . . . . ?
O5 S003 C00M F009 175.76(17) . . . . ?
O5 S003 C00M F00B 56.01(19) . . . . ?
O7 S003 C00M F008 179.22(18) . . . . ?
O7 S003 C00M F009 58.3(2) . . . . ?
O7 S003 C00M F00B -61.46(19) . . . . ?
O6 S002 C00P F007 -176.8(2) . . . . ?
O6 S002 C00P F00G 63.9(2) . . . . ?
O6 S002 C00P F00H -56.3(2) . . . . ?
O8 S002 C00P F007 -56.8(2) . . . . ?
O8 S002 C00P F00G -176.06(18) . . . . ?
O8 S002 C00P F00H 63.8(2) . . . . ?
O9 S002 C00P F007 64.1(2) . . . . ?
O9 S002 C00P F00G -55.2(2) . . . . ?
O9 S002 C00P F00H -175.4(2) . . . . ?
O00I S003 C00M F008 56.4(2) . . . . ?
O00I S003 C00M F009 -64.5(2) . . . . ?
O00I S003 C00M F00B 175.71(17) . . . . ?
C11 P2 C12 C15 -74.3(2) . . . . ?
C14 P3 C15 C12 160.66(18) . . . . ?
C10 P2 C12 C15 167.81(18) . . . . ?
C13 P3 C15 C12 -83.3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_rf555_0m
_database_code_depnum_ccdc_archive 'CCDC 1040081'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2014-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        '[(Me3P)3(nacnac)Sb4][OTf]3'
_chemical_formula_moiety         'C38 H68 N2 P3 Sb4, 3(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C43 H71 F9 N3 O9 P3 S3 Sb4'
_chemical_formula_weight         1621.12
_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'
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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'

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

_cell_length_a                   11.4789(3)
_cell_length_b                   11.9874(3)
_cell_length_c                   26.0864(7)
_cell_angle_alpha                91.8200(10)
_cell_angle_beta                 97.5640(10)
_cell_angle_gamma                112.0740(10)
_cell_volume                     3284.57(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.20
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64496
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.79
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                11697
_reflns_number_total             14357
_reflns_threshold_expression     >2sigma(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  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         14357
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0427P)²+15.7976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Restrained distances
 P2A-C32A \\sim P2B-C32B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F5A \\sim F5B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C31A \\sim C31B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C32A \\sim C32B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C30A \\sim C30B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(O4B) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(F4A) \\sim Ueq, Uanis(F4B) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
Uanis(F5A) \\sim Ueq, Uanis(F5B) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
Uanis(O6A) = Uanis(O6B)
Uanis(C40A) = Uanis(C40B)
4. Same fragment restrains
{C40B, F4B, F5B, F6B, S3B, O4B, O5B, O6B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C40A, F4A, F5A, F6A, S3A, O4A, O5A, O6A}
5. Others
 Sof(P2B)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31B)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(P2A)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C41B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(2)
 Sof(C41A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(2)
 Sof(C40B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(S3B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=1-
 FVAR(3)
 Sof(C40A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(S3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=
 FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12), C15(H15), C24(H24), C27(H27)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C30A(H30A,H30B,H30C), C31A(H31A,H31B,H31C), C32A(H32A,
 H32B,H32C), C30B(H30D,H30E,H30F), C31B(H31D,H31E,H31F), C32B(H32D,H32E,H32F),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sb1 Sb 0.16966(3) 0.27777(3) 0.258786(12) 0.01870(8) Uani 1 d A . . .
Sb2 Sb 0.32274(3) 0.52043(3) 0.248352(12) 0.01854(8) Uani 1 d . . . .
Sb3 Sb 0.23360(4) 0.44617(3) 0.140900(13) 0.02490(9) Uani 1 d A . . .
Sb4 Sb 0.28202(4) 0.23967(3) 0.171654(13) 0.02497(9) Uani 1 d . . . .
P1 P 0.08948(16) 0.07904(13) 0.11665(5) 0.0304(3) Uani 1 d A . . .
P3 P 0.44717(14) 0.53983(13) 0.10954(5) 0.0244(3) Uani 1 d . . . .
S1 S 0.17870(18) 0.30221(16) 0.97637(6) 0.0456(5) Uani 1 d . . . .
S2 S 0.64511(14) 0.44046(12) 0.27044(6) 0.0270(3) Uani 1 d . . . .
O1 O 0.1311(5) 0.1775(4) 0.95929(19) 0.0530(13) Uani 1 d . . . .
O2 O 0.2788(6) 0.3788(6) 0.9513(3) 0.081(2) Uani 1 d . . . .
O3 O 0.2001(6) 0.3253(6) 1.0323(2) 0.0694(18) Uani 1 d . . . .
O7 O 0.7587(4) 0.5216(4) 0.25452(18) 0.0390(10) Uani 1 d B . . .
O8 O 0.5317(5) 0.4091(5) 0.2336(2) 0.0648(17) Uani 1 d B . . .
O9 O 0.6265(7) 0.4657(6) 0.3212(2) 0.089(2) Uani 1 d B . . .
F1 F 0.0104(7) 0.3239(6) 0.9053(2) 0.098(2) Uani 1 d . . . .
F2 F -0.0531(5) 0.2909(5) 0.9786(2) 0.0844(17) Uani 1 d . . . .
F3 F 0.0798(8) 0.4652(5) 0.9663(3) 0.113(3) Uani 1 d . . . .
C1 C 0.3064(5) 0.2401(4) 0.31638(18) 0.0184(10) Uani 1 d . . . .
H1 H 0.3870 0.2540 0.3022 0.022 Uiso 1 calc A . R .
C2 C 0.3328(5) 0.3233(4) 0.36487(19) 0.0187(10) Uani 1 d A . . .
C3 C 0.4304(5) 0.3173(5) 0.40768(19) 0.0226(11) Uani 1 d . . . .
H3A H 0.4188 0.2327 0.4111 0.034 Uiso 1 calc A . GR .
H3B H 0.4204 0.3527 0.4404 0.034 Uiso 1 calc . . GR .
H3C H 0.5158 0.3624 0.3996 0.034 Uiso 1 calc . . GR .
C4 C 0.2414(5) 0.1082(4) 0.32472(19) 0.0181(10) Uani 1 d A . . .
C5 C 0.2655(6) 0.0203(5) 0.2891(2) 0.0266(12) Uani 1 d . . . .
H5A H 0.2562 0.0420 0.2533 0.040 Uiso 1 calc A . GR .
H5B H 0.2040 -0.0616 0.2913 0.040 Uiso 1 calc . . GR .
H5C H 0.3520 0.0235 0.2995 0.040 Uiso 1 calc . . GR .
C6 C 0.2875(5) 0.4739(5) 0.40995(19) 0.0210(11) Uani 1 d A . . .
C7 C 0.3939(5) 0.5826(5) 0.42368(19) 0.0228(11) Uani 1 d . . . .
C8 C 0.3921(6) 0.6583(5) 0.4655(2) 0.0276(12) Uani 1 d . . . .
H8 H 0.4624 0.7328 0.4753 0.033 Uiso 1 calc . . R .
C9 C 0.2911(6) 0.6274(5) 0.4926(2) 0.0288(13) Uani 1 d . . . .
H9 H 0.2924 0.6802 0.5209 0.035 Uiso 1 calc . . R .
C10 C 0.1876(6) 0.5197(5) 0.4789(2) 0.0276(12) Uani 1 d . . . .
H10 H 0.1190 0.4984 0.4983 0.033 Uiso 1 calc . . R .
C11 C 0.1826(6) 0.4419(5) 0.43711(19) 0.0230(11) Uani 1 d . . . .
C12 C 0.5126(6) 0.6187(5) 0.3973(2) 0.0311(13) Uani 1 d . . . .
H12 H 0.4988 0.5527 0.3700 0.037 Uiso 1 calc . . R .
C13 C 0.5396(9) 0.7363(5) 0.3711(3) 0.052(2) Uani 1 d . . . .
H13A H 0.6124 0.7514 0.3527 0.077 Uiso 1 calc . . GR .
H13B H 0.5589 0.8034 0.3974 0.077 Uiso 1 calc . . GR .
H13C H 0.4646 0.7293 0.3463 0.077 Uiso 1 calc . . GR .
C14 C 0.6301(6) 0.6314(6) 0.4363(3) 0.0394(15) Uani 1 d . . . .
H14A H 0.7005 0.6373 0.4176 0.059 Uiso 1 calc . . GR .
H14B H 0.6102 0.5605 0.4563 0.059 Uiso 1 calc . . GR .
H14C H 0.6546 0.7044 0.4600 0.059 Uiso 1 calc . . GR .
C15 C 0.0706(6) 0.3216(5) 0.4230(2) 0.0266(12) Uani 1 d . . . .
H15 H 0.0689 0.2954 0.3860 0.032 Uiso 1 calc . . R .
C16 C -0.0584(6) 0.3261(6) 0.4274(3) 0.0349(14) Uani 1 d . . . .
H16A H -0.0719 0.3862 0.4054 0.052 Uiso 1 calc . . GR .
H16B H -0.0610 0.3484 0.4635 0.052 Uiso 1 calc . . GR .
H16C H -0.1255 0.2465 0.4160 0.052 Uiso 1 calc . . GR .
C17 C 0.0926(6) 0.2253(5) 0.4569(2) 0.0332(14) Uani 1 d . . . .
H17A H 0.0232 0.1466 0.4464 0.050 Uiso 1 calc . . GR .
H17B H 0.0948 0.2486 0.4935 0.050 Uiso 1 calc . . GR .
H17C H 0.1737 0.2199 0.4523 0.050 Uiso 1 calc . . GR .
C18 C 0.1018(5) -0.0421(4) 0.36877(19) 0.0177(10) Uani 1 d A . . .
C19 C -0.0150(5) -0.1125(5) 0.3374(2) 0.0215(11) Uani 1 d . . . .
C20 C -0.0781(5) -0.2323(5) 0.3484(2) 0.0249(11) Uani 1 d . . . .
H20 H -0.1558 -0.2820 0.3274 0.030 Uiso 1 calc . . R .
C21 C -0.0273(5) -0.2785(5) 0.3900(2) 0.0269(12) Uani 1 d . . . .
H21 H -0.0698 -0.3601 0.3968 0.032 Uiso 1 calc . . R .
C22 C 0.0849(5) -0.2064(5) 0.4217(2) 0.0251(11) Uani 1 d . . . .
H22 H 0.1181 -0.2389 0.4501 0.030 Uiso 1 calc . . R .
C23 C 0.1493(5) -0.0863(4) 0.41213(19) 0.0205(10) Uani 1 d . . . .
C24 C -0.0748(5) -0.0574(5) 0.2951(2) 0.0252(11) Uani 1 d . . . .
H24 H -0.0058 -0.0079 0.2759 0.030 Uiso 1 calc . . R .
C25 C -0.1280(6) 0.0276(6) 0.3193(2) 0.0339(13) Uani 1 d . . . .
H25A H -0.1604 0.0673 0.2919 0.051 Uiso 1 calc . . GR .
H25B H -0.0603 0.0889 0.3438 0.051 Uiso 1 calc . . GR .
H25C H -0.1973 -0.0188 0.3378 0.051 Uiso 1 calc . . GR .
C26 C -0.1787(6) -0.1509(6) 0.2555(2) 0.0354(14) Uani 1 d . . . .
H26A H -0.2053 -0.1097 0.2272 0.053 Uiso 1 calc . . GR .
H26B H -0.2518 -0.1951 0.2725 0.053 Uiso 1 calc . . GR .
H26C H -0.1454 -0.2077 0.2415 0.053 Uiso 1 calc . . GR .
C27 C 0.2700(5) -0.0055(5) 0.4476(2) 0.0214(10) Uani 1 d . . . .
H27 H 0.2792 0.0799 0.4433 0.026 Uiso 1 calc . . R .
C28 C 0.3871(6) -0.0188(5) 0.4316(2) 0.0307(12) Uani 1 d . . . .
H28A H 0.3921 -0.0005 0.3954 0.046 Uiso 1 calc . . GR .
H28B H 0.3812 -0.1018 0.4351 0.046 Uiso 1 calc . . GR .
H28C H 0.4635 0.0374 0.4540 0.046 Uiso 1 calc . . GR .
C29 C 0.2634(6) -0.0251(6) 0.5052(2) 0.0344(14) Uani 1 d . . . .
H29A H 0.1864 -0.0174 0.5143 0.052 Uiso 1 calc . . GR .
H29B H 0.3386 0.0357 0.5266 0.052 Uiso 1 calc . . GR .
H29C H 0.2610 -0.1060 0.5115 0.052 Uiso 1 calc . . GR .
C33 C 0.4954(7) 0.4229(6) 0.0875(3) 0.0449(18) Uani 1 d A . . .
H33A H 0.4260 0.3642 0.0628 0.067 Uiso 1 calc . . GR .
H33B H 0.5161 0.3820 0.1172 0.067 Uiso 1 calc . . GR .
H33C H 0.5706 0.4585 0.0705 0.067 Uiso 1 calc . . GR .
C34 C 0.4255(6) 0.6216(6) 0.0550(2) 0.0351(14) Uani 1 d A . . .
H34A H 0.5067 0.6602 0.0423 0.053 Uiso 1 calc . . GR .
H34B H 0.3951 0.6837 0.0657 0.053 Uiso 1 calc . . GR .
H34C H 0.3628 0.5657 0.0273 0.053 Uiso 1 calc . . GR .
C35 C 0.5756(6) 0.6399(6) 0.1564(2) 0.0323(13) Uani 1 d A . . .
H35A H 0.6508 0.6777 0.1396 0.048 Uiso 1 calc . . GR .
H35B H 0.5954 0.5942 0.1843 0.048 Uiso 1 calc . . GR .
H35C H 0.5508 0.7027 0.1708 0.048 Uiso 1 calc . . GR .
C36 C -0.0337(7) 0.1228(6) 0.0867(3) 0.0444(16) Uani 1 d . . . .
H36A H 0.0027 0.1912 0.0662 0.067 Uiso 1 calc A . GR .
H36B H -0.0743 0.1466 0.1135 0.067 Uiso 1 calc . . GR .
H36C H -0.0972 0.0547 0.0638 0.067 Uiso 1 calc . . GR .
C37 C 0.0165(7) -0.0421(5) 0.1554(2) 0.0384(15) Uani 1 d . . . .
H37A H -0.0522 -0.1080 0.1333 0.058 Uiso 1 calc A . GR .
H37B H -0.0184 -0.0126 0.1827 0.058 Uiso 1 calc . . GR .
H37C H 0.0804 -0.0718 0.1712 0.058 Uiso 1 calc . . GR .
C38 C 0.1529(7) 0.0235(6) 0.0666(2) 0.0385(15) Uani 1 d . . . .
H38A H 0.0832 -0.0389 0.0434 0.058 Uiso 1 calc A . GR .
H38B H 0.2125 -0.0110 0.0825 0.058 Uiso 1 calc . . GR .
H38C H 0.1975 0.0902 0.0467 0.058 Uiso 1 calc . . GR .
C39 C 0.0463(10) 0.3477(8) 0.9552(4) 0.066(3) Uani 1 d . . . .
N1 N 0.2739(4) 0.3942(4) 0.36492(16) 0.0208(9) Uani 1 d . . . .
N2 N 0.1684(4) 0.0814(4) 0.35951(15) 0.0174(8) Uani 1 d . . . .
P2A P 0.1554(6) 0.5976(7) 0.2710(2) 0.0151(11) Uani 0.54(2) d A 1 D .
C30A C 0.030(3) 0.481(3) 0.3012(14) 0.026(6) Uani 0.54(2) d A 1 . U
H30A H -0.0211 0.4139 0.2751 0.039 Uiso 0.54(2) calc A 1 GR .
H30B H -0.0253 0.5174 0.3142 0.039 Uiso 0.54(2) calc A 1 GR .
H30C H 0.0702 0.4511 0.3300 0.039 Uiso 0.54(2) calc A 1 GR .
C31A C 0.2329(11) 0.7179(9) 0.3222(4) 0.021(3) Uani 0.54(2) d A 1 . U
H31A H 0.2998 0.7843 0.3094 0.031 Uiso 0.54(2) calc A 1 GR .
H31B H 0.2707 0.6876 0.3517 0.031 Uiso 0.54(2) calc A 1 GR .
H31C H 0.1703 0.7471 0.3333 0.031 Uiso 0.54(2) calc A 1 GR .
C32A C 0.0834(14) 0.6527(14) 0.2199(6) 0.036(4) Uani 0.54(2) d A 1 D U
H32A H 0.1461 0.7275 0.2103 0.053 Uiso 0.54(2) calc A 1 GR .
H32B H 0.0126 0.6690 0.2309 0.053 Uiso 0.54(2) calc A 1 GR .
H32C H 0.0514 0.5923 0.1899 0.053 Uiso 0.54(2) calc A 1 GR .
P2B P 0.1202(14) 0.5644(11) 0.2567(6) 0.035(2) Uani 0.46(2) d A 2 D .
C30B C 0.043(4) 0.499(4) 0.3036(18) 0.036(9) Uani 0.46(2) d A 2 . U
H30D H -0.0294 0.5221 0.3051 0.054 Uiso 0.46(2) calc A 2 GR .
H30E H 0.1007 0.5245 0.3369 0.054 Uiso 0.46(2) calc A 2 GR .
H30F H 0.0130 0.4109 0.2969 0.054 Uiso 0.46(2) calc A 2 GR .
C31B C 0.182(3) 0.723(2) 0.2836(16) 0.136(18) Uani 0.46(2) d A 2 . U
H31D H 0.2117 0.7759 0.2562 0.205 Uiso 0.46(2) calc A 2 GR .
H31E H 0.2534 0.7372 0.3116 0.205 Uiso 0.46(2) calc A 2 GR .
H31F H 0.1147 0.7400 0.2973 0.205 Uiso 0.46(2) calc A 2 GR .
C32B C 0.034(3) 0.616(2) 0.2108(10) 0.155(14) Uani 0.46(2) d A 2 D U
H32D H -0.0292 0.5473 0.1882 0.233 Uiso 0.46(2) calc A 2 GR .
H32E H 0.0914 0.6713 0.1900 0.233 Uiso 0.46(2) calc A 2 GR .
H32F H -0.0099 0.6587 0.2284 0.233 Uiso 0.46(2) calc A 2 GR .
C41A C 0.6718(16) 0.3006(16) 0.2840(9) 0.039(4) Uani 0.60(2) d B 1 . .
F7A F 0.7644(9) 0.3263(13) 0.3254(7) 0.078(5) Uani 0.60(2) d B 1 . .
F8A F 0.5729(9) 0.2161(9) 0.2974(8) 0.056(4) Uani 0.60(2) d B 1 . .
F9A F 0.7146(12) 0.2621(8) 0.2463(7) 0.071(5) Uani 0.60(2) d B 1 . .
C41B C 0.663(3) 0.304(3) 0.2571(16) 0.051(8) Uani 0.40(2) d B 2 . .
F7B F 0.7647(15) 0.2957(12) 0.2877(12) 0.070(7) Uani 0.40(2) d B 2 . .
F8B F 0.6760(18) 0.2857(12) 0.2091(9) 0.071(7) Uani 0.40(2) d B 2 . .
F9B F 0.5594(15) 0.2064(12) 0.2653(10) 0.052(4) Uani 0.40(2) d B 2 . .
C40A C 0.5054(16) 0.9596(11) 0.1771(7) 0.094(5) Uani 0.812(10) d C 1 D .
F4A F 0.5191(15) 0.9558(11) 0.2304(4) 0.138(5) Uani 0.812(10) d C 1 D U
F5A F 0.5197(11) 1.0698(8) 0.1675(6) 0.137(5) Uani 0.812(10) d C 1 D U
F6A F 0.5963(11) 0.9316(11) 0.1621(6) 0.115(6) Uani 0.812(10) d C 1 D .
S3A S 0.3485(3) 0.8513(3) 0.15111(17) 0.0508(8) Uani 0.812(10) d C 1 D .
O4A O 0.3464(8) 0.7373(7) 0.1689(3) 0.057(2) Uani 0.812(10) d C 1 D .
O5A O 0.3432(8) 0.8557(7) 0.0969(3) 0.070(2) Uani 0.812(10) d C 1 D .
O6A O 0.2678(10) 0.8994(10) 0.1741(5) 0.066(3) Uani 0.812(10) d C 1 D .
C40B C 0.523(2) 0.949(2) 0.1634(12) 0.094(5) Uani 0.188(10) d C 2 D .
F4B F 0.591(4) 0.997(4) 0.2123(14) 0.114(16) Uani 0.188(10) d C 2 D U
F5B F 0.513(4) 1.035(3) 0.1357(17) 0.100(13) Uani 0.188(10) d C 2 D U
F6B F 0.593(3) 0.901(3) 0.1421(17) 0.059(11) Uani 0.188(10) d C 2 D .
S3B S 0.3713(12) 0.8447(9) 0.1764(6) 0.039(4) Uani 0.188(10) d C 2 D .
O4B O 0.403(3) 0.805(3) 0.2268(10) 0.085(12) Uani 0.188(10) d C 2 D U
O5B O 0.334(3) 0.753(2) 0.1367(11) 0.057(10) Uani 0.188(10) d C 2 D .
O6B O 0.296(4) 0.917(4) 0.177(2) 0.066(3) Uani 0.188(10) d C 2 D .
C41 C -0.1385(11) 0.3499(11) 0.1550(5) 0.087(3) Uani 1 d . . . .
N3 N -0.0435(9) 0.3429(10) 0.1734(4) 0.093(3) Uani 1 d . . . .
C42 C -0.2513(13) 0.3720(16) 0.1339(7) 0.147(6) Uani 1 d . . . U
H42A H -0.3149 0.3448 0.1572 0.220 Uiso 1 calc . . GR .
H42B H -0.2868 0.3275 0.0996 0.220 Uiso 1 calc . . GR .
H42C H -0.2278 0.4587 0.1307 0.220 Uiso 1 calc . . GR .


_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
Sb1 Sb2 2.8209(5) . ?
Sb1 Sb4 2.8612(5) . ?
Sb1 C1 2.209(5) . ?
Sb2 Sb3 2.8457(5) . ?
Sb2 P2A 2.548(5) . ?
Sb2 P2B 2.604(9) . ?
Sb3 Sb4 2.8501(5) . ?
Sb3 P3 2.5412(14) . ?
Sb4 P1 2.5381(16) . ?
P1 C36 1.783(8) . ?
P1 C37 1.798(6) . ?
P1 C38 1.798(6) . ?
P3 C33 1.794(6) . ?
P3 C34 1.796(6) . ?
P3 C35 1.791(6) . ?
S1 O1 1.418(5) . ?
S1 O2 1.426(6) . ?
S1 O3 1.446(5) . ?
S1 C39 1.826(11) . ?
S2 O7 1.426(4) . ?
S2 O8 1.428(5) . ?
S2 O9 1.409(5) . ?
S2 C41A 1.851(18) . ?
S2 C41B 1.75(3) . ?
F1 C39 1.303(10) . ?
F2 C39 1.329(10) . ?
F3 C39 1.323(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.510(6) . ?
C1 C4 1.511(7) . ?
C2 C3 1.498(7) . ?
C2 N1 1.269(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.508(6) . ?
C4 N2 1.282(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.406(8) . ?
C6 C11 1.412(7) . ?
C6 N1 1.444(6) . ?
C7 C8 1.404(7) . ?
C7 C12 1.529(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(7) . ?
C11 C15 1.522(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.530(8) . ?
C12 C14 1.534(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.521(8) . ?
C15 C17 1.551(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.412(7) . ?
C18 C23 1.397(7) . ?
C18 N2 1.434(6) . ?
C19 C20 1.403(7) . ?
C19 C24 1.521(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(7) . ?
C23 C27 1.519(7) . ?
C24 H24 1.0000 . ?
C24 C25 1.530(8) . ?
C24 C26 1.531(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.520(8) . ?
C27 C29 1.536(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
P2A C30A 1.87(3) . ?
P2A C31A 1.804(12) . ?
P2A C32A 1.753(11) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
P2B C30B 1.65(4) . ?
P2B C31B 1.84(2) . ?
P2B C32B 1.730(17) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C41A F7A 1.35(2) . ?
C41A F8A 1.304(17) . ?
C41A F9A 1.30(2) . ?
C41B F7B 1.36(3) . ?
C41B F8B 1.30(4) . ?
C41B F9B 1.36(3) . ?
C40A F4A 1.383(18) . ?
C40A F5A 1.305(13) . ?
C40A F6A 1.310(19) . ?
C40A S3A 1.803(14) . ?
S3A O4A 1.450(8) . ?
S3A O5A 1.411(8) . ?
S3A O6A 1.441(8) . ?
C40B F4B 1.39(2) . ?
C40B F5B 1.31(2) . ?
C40B F6B 1.32(2) . ?
C40B S3B 1.81(2) . ?
S3B O4B 1.462(19) . ?
S3B O5B 1.389(18) . ?
S3B O6B 1.434(17) . ?
C41 N3 1.166(13) . ?
C41 C42 1.460(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
Sb2 Sb1 Sb4 81.262(13) . . ?
C1 Sb1 Sb2 97.53(13) . . ?
C1 Sb1 Sb4 94.47(12) . . ?
Sb1 Sb2 Sb3 82.448(13) . . ?
P2A Sb2 Sb1 93.12(16) . . ?
P2A Sb2 Sb3 100.59(16) . . ?
P2A Sb2 P2B 12.0(2) . . ?
P2B Sb2 Sb1 85.6(3) . . ?
P2B Sb2 Sb3 90.4(4) . . ?
Sb2 Sb3 Sb4 81.030(13) . . ?
P3 Sb3 Sb2 97.22(3) . . ?
P3 Sb3 Sb4 92.52(4) . . ?
Sb3 Sb4 Sb1 81.666(13) . . ?
P1 Sb4 Sb1 100.05(4) . . ?
P1 Sb4 Sb3 98.01(4) . . ?
C36 P1 Sb4 118.1(2) . . ?
C36 P1 C37 106.8(3) . . ?
C36 P1 C38 108.5(3) . . ?
C37 P1 Sb4 109.4(2) . . ?
C37 P1 C38 109.0(3) . . ?
C38 P1 Sb4 104.8(2) . . ?
C33 P3 Sb3 109.8(2) . . ?
C33 P3 C34 107.9(3) . . ?
C34 P3 Sb3 107.4(2) . . ?
C35 P3 Sb3 115.9(2) . . ?
C35 P3 C33 107.1(3) . . ?
C35 P3 C34 108.6(3) . . ?
O1 S1 O2 115.6(4) . . ?
O1 S1 O3 113.3(4) . . ?
O1 S1 C39 104.0(4) . . ?
O2 S1 O3 114.6(4) . . ?
O2 S1 C39 103.7(4) . . ?
O3 S1 C39 103.8(4) . . ?
O7 S2 O8 115.7(3) . . ?
O7 S2 C41A 106.4(5) . . ?
O7 S2 C41B 99.1(9) . . ?
O8 S2 C41A 108.3(7) . . ?
O8 S2 C41B 94.0(12) . . ?
O9 S2 O7 116.0(4) . . ?
O9 S2 O8 112.4(4) . . ?
O9 S2 C41A 95.5(7) . . ?
O9 S2 C41B 117.1(13) . . ?
C41B S2 C41A 22.1(11) . . ?
Sb1 C1 H1 110.2 . . ?
C2 C1 Sb1 108.2(3) . . ?
C2 C1 H1 110.2 . . ?
C2 C1 C4 113.2(4) . . ?
C4 C1 Sb1 104.9(3) . . ?
C4 C1 H1 110.2 . . ?
C3 C2 C1 116.4(4) . . ?
N1 C2 C1 117.3(5) . . ?
N1 C2 C3 126.3(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 115.7(4) . . ?
N2 C4 C1 117.7(4) . . ?
N2 C4 C5 126.5(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121.4(4) . . ?
C7 C6 N1 122.3(4) . . ?
C11 C6 N1 116.1(5) . . ?
C6 C7 C12 123.5(4) . . ?
C8 C7 C6 117.5(5) . . ?
C8 C7 C12 118.9(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C15 120.6(4) . . ?
C10 C11 C6 118.4(5) . . ?
C10 C11 C15 120.9(5) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 113.2(5) . . ?
C7 C12 C14 110.9(5) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 108.9(6) . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.5 . . ?
C11 C15 C17 109.3(5) . . ?
C16 C15 C11 114.5(5) . . ?
C16 C15 H15 107.5 . . ?
C16 C15 C17 110.1(5) . . ?
C17 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.2(4) . . ?
C23 C18 C19 121.4(5) . . ?
C23 C18 N2 118.2(4) . . ?
C18 C19 C24 120.8(4) . . ?
C20 C19 C18 118.3(5) . . ?
C20 C19 C24 120.8(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C27 120.4(4) . . ?
C22 C23 C18 118.7(5) . . ?
C22 C23 C27 120.9(5) . . ?
C19 C24 H24 107.6 . . ?
C19 C24 C25 110.1(4) . . ?
C19 C24 C26 113.9(5) . . ?
C25 C24 H24 107.6 . . ?
C25 C24 C26 109.8(5) . . ?
C26 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.0 . . ?
C23 C27 C28 111.5(4) . . ?
C23 C27 C29 112.8(4) . . ?
C28 C27 H27 107.0 . . ?
C28 C27 C29 111.2(5) . . ?
C29 C27 H27 107.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P3 C34 H34A 109.5 . . ?
P3 C34 H34B 109.5 . . ?
P3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P3 C35 H35A 109.5 . . ?
P3 C35 H35B 109.5 . . ?
P3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P1 C37 H37A 109.5 . . ?
P1 C37 H37B 109.5 . . ?
P1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P1 C38 H38A 109.5 . . ?
P1 C38 H38B 109.5 . . ?
P1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 C39 S1 110.6(6) . . ?
F1 C39 F2 108.3(9) . . ?
F1 C39 F3 108.1(8) . . ?
F2 C39 S1 111.4(6) . . ?
F3 C39 S1 110.7(8) . . ?
F3 C39 F2 107.5(7) . . ?
C2 N1 C6 122.1(4) . . ?
C4 N2 C18 120.7(4) . . ?
C30A P2A Sb2 111.5(11) . . ?
C31A P2A Sb2 107.1(4) . . ?
C31A P2A C30A 103.9(13) . . ?
C32A P2A Sb2 115.5(5) . . ?
C32A P2A C30A 109.6(12) . . ?
C32A P2A C31A 108.5(7) . . ?
C30B P2B Sb2 114.4(13) . . ?
C30B P2B C31B 100(2) . . ?
C30B P2B C32B 114.8(18) . . ?
C31B P2B Sb2 104.4(9) . . ?
C32B P2B Sb2 128.3(14) . . ?
C32B P2B C31B 82.1(15) . . ?
P2B C30B H30D 109.5 . . ?
P2B C30B H30E 109.5 . . ?
P2B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
P2B C31B H31D 109.5 . . ?
P2B C31B H31E 109.5 . . ?
P2B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
P2B C32B H32D 109.5 . . ?
P2B C32B H32E 109.5 . . ?
P2B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
F7A C41A S2 108.3(13) . . ?
F8A C41A S2 113.0(12) . . ?
F8A C41A F7A 105.1(13) . . ?
F9A C41A S2 112.2(13) . . ?
F9A C41A F7A 105.2(16) . . ?
F9A C41A F8A 112.3(16) . . ?
F7B C41B S2 113(3) . . ?
F7B C41B F9B 106(2) . . ?
F8B C41B S2 113.3(18) . . ?
F8B C41B F7B 107(3) . . ?
F8B C41B F9B 105(3) . . ?
F9B C41B S2 112(2) . . ?
F4A C40A S3A 106.8(13) . . ?
F5A C40A F4A 107.5(14) . . ?
F5A C40A F6A 111.1(15) . . ?
F5A C40A S3A 112.3(10) . . ?
F6A C40A F4A 105.9(12) . . ?
F6A C40A S3A 112.9(11) . . ?
O4A S3A C40A 104.8(6) . . ?
O5A S3A C40A 103.8(7) . . ?
O5A S3A O4A 113.7(5) . . ?
O5A S3A O6A 115.4(7) . . ?
O6A S3A C40A 102.2(8) . . ?
O6A S3A O4A 115.0(7) . . ?
F4B C40B S3B 104(2) . . ?
F5B C40B F4B 111(3) . . ?
F5B C40B F6B 109(3) . . ?
F5B C40B S3B 113(2) . . ?
F6B C40B F4B 104(2) . . ?
F6B C40B S3B 116(2) . . ?
O4B S3B C40B 103.3(16) . . ?
O5B S3B C40B 103.9(17) . . ?
O5B S3B O4B 112(2) . . ?
O5B S3B O6B 117(2) . . ?
O6B S3B C40B 104(2) . . ?
O6B S3B O4B 114(2) . . ?
N3 C41 C42 174.0(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
Sb1 Sb2 Sb3 Sb4 -42.102(13) . . . . ?
Sb1 Sb2 Sb3 P3 -133.53(4) . . . . ?
Sb1 Sb2 P2A C30A 15.1(13) . . . . ?
Sb1 Sb2 P2A C31A 128.2(4) . . . . ?
Sb1 Sb2 P2A C32A -110.9(6) . . . . ?
Sb1 Sb2 P2B C30B 45(2) . . . . ?
Sb1 Sb2 P2B C31B 153.2(12) . . . . ?
Sb1 Sb2 P2B C32B -115.5(12) . . . . ?
Sb1 Sb4 P1 C36 70.7(3) . . . . ?
Sb1 Sb4 P1 C37 -51.7(3) . . . . ?
Sb1 Sb4 P1 C38 -168.4(2) . . . . ?
Sb1 C1 C2 C3 -176.2(3) . . . . ?
Sb1 C1 C2 N1 1.5(5) . . . . ?
Sb1 C1 C4 C5 89.7(5) . . . . ?
Sb1 C1 C4 N2 -87.8(5) . . . . ?
Sb2 Sb1 Sb4 Sb3 -41.887(13) . . . . ?
Sb2 Sb1 Sb4 P1 -138.61(4) . . . . ?
Sb2 Sb1 C1 C2 62.0(3) . . . . ?
Sb2 Sb1 C1 C4 -177.0(3) . . . . ?
Sb2 Sb3 Sb4 Sb1 41.472(12) . . . . ?
Sb2 Sb3 Sb4 P1 140.53(4) . . . . ?
Sb2 Sb3 P3 C33 111.0(3) . . . . ?
Sb2 Sb3 P3 C34 -131.9(2) . . . . ?
Sb2 Sb3 P3 C35 -10.4(2) . . . . ?
Sb3 Sb2 P2A C30A 98.0(13) . . . . ?
Sb3 Sb2 P2A C31A -149.0(4) . . . . ?
Sb3 Sb2 P2A C32A -28.0(6) . . . . ?
Sb3 Sb2 P2B C30B 128(2) . . . . ?
Sb3 Sb2 P2B C31B -124.4(12) . . . . ?
Sb3 Sb2 P2B C32B -33.1(12) . . . . ?
Sb3 Sb4 P1 C36 -12.2(3) . . . . ?
Sb3 Sb4 P1 C37 -134.6(3) . . . . ?
Sb3 Sb4 P1 C38 108.7(2) . . . . ?
Sb4 Sb1 Sb2 Sb3 41.867(13) . . . . ?
Sb4 Sb1 Sb2 P2A 142.15(15) . . . . ?
Sb4 Sb1 Sb2 P2B 132.8(4) . . . . ?
Sb4 Sb1 C1 C2 143.7(3) . . . . ?
Sb4 Sb1 C1 C4 -95.2(3) . . . . ?
Sb4 Sb3 P3 C33 29.7(3) . . . . ?
Sb4 Sb3 P3 C34 146.8(2) . . . . ?
Sb4 Sb3 P3 C35 -91.7(2) . . . . ?
P3 Sb3 Sb4 Sb1 138.38(3) . . . . ?
P3 Sb3 Sb4 P1 -122.56(5) . . . . ?
O1 S1 C39 F1 -56.8(7) . . . . ?
O1 S1 C39 F2 63.7(7) . . . . ?
O1 S1 C39 F3 -176.7(6) . . . . ?
O2 S1 C39 F1 64.4(7) . . . . ?
O2 S1 C39 F2 -175.1(6) . . . . ?
O2 S1 C39 F3 -55.5(7) . . . . ?
O3 S1 C39 F1 -175.6(6) . . . . ?
O3 S1 C39 F2 -55.0(7) . . . . ?
O3 S1 C39 F3 64.6(7) . . . . ?
O7 S2 C41A F7A 66.1(11) . . . . ?
O7 S2 C41A F8A -177.9(12) . . . . ?
O7 S2 C41A F9A -49.7(15) . . . . ?
O7 S2 C41B F7B 65(2) . . . . ?
O7 S2 C41B F8B -56(2) . . . . ?
O7 S2 C41B F9B -175(2) . . . . ?
O8 S2 C41A F7A -168.8(9) . . . . ?
O8 S2 C41A F8A -52.8(15) . . . . ?
O8 S2 C41A F9A 75.4(14) . . . . ?
O8 S2 C41B F7B -178(2) . . . . ?
O8 S2 C41B F8B 61(2) . . . . ?
O8 S2 C41B F9B -58(2) . . . . ?
O9 S2 C41A F7A -53.0(11) . . . . ?
O9 S2 C41A F8A 63.0(14) . . . . ?
O9 S2 C41A F9A -168.8(14) . . . . ?
O9 S2 C41B F7B -60(2) . . . . ?
O9 S2 C41B F8B 178.2(16) . . . . ?
O9 S2 C41B F9B 59(2) . . . . ?
C1 Sb1 Sb2 Sb3 135.26(12) . . . . ?
C1 Sb1 Sb2 P2A -124.45(19) . . . . ?
C1 Sb1 Sb2 P2B -133.8(4) . . . . ?
C1 Sb1 Sb4 Sb3 -138.84(12) . . . . ?
C1 Sb1 Sb4 P1 124.44(13) . . . . ?
C1 C2 N1 C6 177.2(4) . . . . ?
C1 C4 N2 C18 178.8(4) . . . . ?
C2 C1 C4 C5 -152.6(5) . . . . ?
C2 C1 C4 N2 29.8(7) . . . . ?
C3 C2 N1 C6 -5.3(8) . . . . ?
C4 C1 C2 C3 68.0(6) . . . . ?
C4 C1 C2 N1 -114.2(5) . . . . ?
C5 C4 N2 C18 1.6(8) . . . . ?
C6 C7 C8 C9 0.7(8) . . . . ?
C6 C7 C12 C13 119.5(6) . . . . ?
C6 C7 C12 C14 -117.8(6) . . . . ?
C6 C11 C15 C16 -143.8(5) . . . . ?
C6 C11 C15 C17 92.1(6) . . . . ?
C7 C6 C11 C10 -1.3(8) . . . . ?
C7 C6 C11 C15 -177.6(5) . . . . ?
C7 C6 N1 C2 78.2(7) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C8 C7 C12 C13 -63.7(7) . . . . ?
C8 C7 C12 C14 59.0(6) . . . . ?
C8 C9 C10 C11 -1.2(8) . . . . ?
C9 C10 C11 C6 1.9(8) . . . . ?
C9 C10 C11 C15 178.2(5) . . . . ?
C10 C11 C15 C16 40.0(7) . . . . ?
C10 C11 C15 C17 -84.1(6) . . . . ?
C11 C6 C7 C8 0.0(8) . . . . ?
C11 C6 C7 C12 176.9(5) . . . . ?
C11 C6 N1 C2 -107.1(6) . . . . ?
C12 C7 C8 C9 -176.3(5) . . . . ?
C18 C19 C20 C21 1.5(7) . . . . ?
C18 C19 C24 C25 -72.3(6) . . . . ?
C18 C19 C24 C26 163.8(5) . . . . ?
C18 C23 C27 C28 -92.8(6) . . . . ?
C18 C23 C27 C29 141.4(5) . . . . ?
C19 C18 C23 C22 5.6(7) . . . . ?
C19 C18 C23 C27 -175.3(4) . . . . ?
C19 C18 N2 C4 -83.4(6) . . . . ?
C19 C20 C21 C22 1.2(8) . . . . ?
C20 C19 C24 C25 103.8(6) . . . . ?
C20 C19 C24 C26 -20.1(7) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C22 C23 C18 -2.9(7) . . . . ?
C21 C22 C23 C27 178.1(5) . . . . ?
C22 C23 C27 C28 86.3(6) . . . . ?
C22 C23 C27 C29 -39.6(7) . . . . ?
C23 C18 C19 C20 -4.9(7) . . . . ?
C23 C18 C19 C24 171.3(5) . . . . ?
C23 C18 N2 C4 102.4(6) . . . . ?
C24 C19 C20 C21 -174.7(5) . . . . ?
N1 C6 C7 C8 174.5(5) . . . . ?
N1 C6 C7 C12 -8.7(8) . . . . ?
N1 C6 C11 C10 -176.1(5) . . . . ?
N1 C6 C11 C15 7.6(7) . . . . ?
N2 C18 C19 C20 -178.9(4) . . . . ?
N2 C18 C19 C24 -2.7(7) . . . . ?
N2 C18 C23 C22 179.7(4) . . . . ?
N2 C18 C23 C27 -1.2(7) . . . . ?
P2A Sb2 Sb3 Sb4 -133.88(15) . . . . ?
P2A Sb2 Sb3 P3 134.69(16) . . . . ?
P2A Sb2 P2B C30B -84(3) . . . . ?
P2A Sb2 P2B C31B 24.3(17) . . . . ?
P2A Sb2 P2B C32B 115.6(17) . . . . ?
P2B Sb2 Sb3 Sb4 -127.6(2) . . . . ?
P2B Sb2 Sb3 P3 141.0(2) . . . . ?
P2B Sb2 P2A C30A 66.1(19) . . . . ?
P2B Sb2 P2A C31A 179.2(16) . . . . ?
P2B Sb2 P2A C32A -59.9(13) . . . . ?
C41A S2 C41B F7B -46(3) . . . . ?
C41A S2 C41B F8B -168(5) . . . . ?
C41A S2 C41B F9B 73(3) . . . . ?
C41B S2 C41A F7A 140(4) . . . . ?
C41B S2 C41A F8A -104(4) . . . . ?
C41B S2 C41A F9A 24(3) . . . . ?
F4A C40A S3A O4A -57.9(11) . . . . ?
F4A C40A S3A O5A -177.3(9) . . . . ?
F4A C40A S3A O6A 62.4(11) . . . . ?
F5A C40A S3A O4A -175.4(13) . . . . ?
F5A C40A S3A O5A 65.1(15) . . . . ?
F5A C40A S3A O6A -55.2(16) . . . . ?
F6A C40A S3A O4A 58.1(13) . . . . ?
F6A C40A S3A O5A -61.4(11) . . . . ?
F6A C40A S3A O6A 178.3(11) . . . . ?
F4B C40B S3B O4B -30(3) . . . . ?
F4B C40B S3B O5B -147(3) . . . . ?
F4B C40B S3B O6B 90(3) . . . . ?
F5B C40B S3B O4B -150(3) . . . . ?
F5B C40B S3B O5B 93(3) . . . . ?
F5B C40B S3B O6B -30(4) . . . . ?
F6B C40B S3B O4B 84(3) . . . . ?
F6B C40B S3B O5B -33(3) . . . . ?
F6B C40B S3B O6B -156(3) . . . . ?

_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_rf562_fin
_database_code_depnum_ccdc_archive 'CCDC 1040082'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[(Et3P)4Sb4][OTf]4'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H123 F24 N O24 P8 S8 Sb8'
_chemical_formula_weight         3152.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.986(16)
_cell_length_b                   21.830(14)
_cell_length_c                   22.193(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.570(14)
_cell_angle_gamma                90.00
_cell_volume                     11138(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9420
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.97

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6168
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            453078
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         27.00
_reflns_number_total             24284
_reflns_number_gt                21724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+300.3896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24284
_refine_ls_number_parameters     1205
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1485
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.20879(2) 0.54430(2) 0.13814(2) 0.01224(11) Uani 1 1 d . . .
Sb4 Sb 0.20349(2) 0.61927(2) 0.02966(2) 0.01282(11) Uani 1 1 d . . .
Sb3 Sb 0.27211(2) 0.69945(2) 0.12344(2) 0.01363(11) Uani 1 1 d . . .
Sb8 Sb 0.18978(2) 0.11633(2) 0.27804(2) 0.01381(11) Uani 1 1 d . . .
Sb5 Sb 0.19156(2) 0.04456(3) 0.17013(3) 0.01569(11) Uani 1 1 d . . .
Sb6 Sb 0.31178(2) 0.08032(3) 0.21685(3) 0.01595(11) Uani 1 1 d . . .
Sb7 Sb 0.26202(2) 0.19724(2) 0.23061(2) 0.01438(11) Uani 1 1 d . . .
Sb2 Sb 0.32765(2) 0.58356(3) 0.16404(2) 0.01448(11) Uani 1 1 d . . .
P4 P 0.10566(9) 0.66917(9) 0.02446(10) 0.0138(4) Uani 1 1 d . . .
P3 P 0.34283(9) 0.72816(11) 0.05961(10) 0.0174(4) Uani 1 1 d . . .
P7 P 0.33372(9) 0.21454(10) 0.34024(10) 0.0157(4) Uani 1 1 d . . .
P6 P 0.33213(11) 0.10084(11) 0.11142(11) 0.0208(5) Uani 1 1 d . . .
P1 P 0.22720(10) 0.44476(10) 0.08473(10) 0.0173(4) Uani 1 1 d . . .
P8 P 0.09564(10) 0.17513(10) 0.22951(10) 0.0180(4) Uani 1 1 d . . .
P2 P 0.34794(10) 0.60006(10) 0.28267(10) 0.0190(4) Uani 1 1 d . . .
S1 S 0.16220(11) 0.70369(10) 0.23449(10) 0.0229(5) Uani 1 1 d . . .
S5 S 0.14227(12) 0.20934(11) 0.04899(11) 0.0273(5) Uani 1 1 d . . .
S2 S 0.24169(11) 0.40338(10) 0.27755(10) 0.0242(5) Uani 1 1 d . . .
S4 S 0.50081(10) 0.33439(11) 0.53051(12) 0.0263(5) Uani 1 1 d . . .
P5 P 0.21084(11) -0.05728(11) 0.23111(12) 0.0226(5) Uani 1 1 d . . .
C1 C 0.2105(5) 0.4557(5) 0.0005(4) 0.029(2) Uani 1 1 d . . .
H1A H 0.1707 0.4725 -0.0154 0.034 Uiso 1 1 calc R . .
H1B H 0.2377 0.4864 -0.0080 0.034 Uiso 1 1 calc R . .
C2 C 0.2147(6) 0.3968(5) -0.0352(5) 0.041(3) Uani 1 1 d . . .
H2A H 0.2545 0.3809 -0.0211 0.062 Uiso 1 1 calc R . .
H2B H 0.2045 0.4055 -0.0804 0.062 Uiso 1 1 calc R . .
H2C H 0.1877 0.3662 -0.0272 0.062 Uiso 1 1 calc R . .
C4 C 0.1139(4) 0.4020(4) 0.0685(5) 0.029(2) Uani 1 1 d . . .
H4A H 0.1049 0.4387 0.0893 0.043 Uiso 1 1 calc R . .
H4B H 0.0897 0.3678 0.0750 0.043 Uiso 1 1 calc R . .
H4C H 0.1060 0.4099 0.0233 0.043 Uiso 1 1 calc R . .
C3 C 0.1783(4) 0.3856(4) 0.0964(4) 0.0233(19) Uani 1 1 d . . .
H3A H 0.1866 0.3471 0.0769 0.028 Uiso 1 1 calc R . .
H3B H 0.1860 0.3781 0.1420 0.028 Uiso 1 1 calc R . .
C5 C 0.3046(5) 0.4182(5) 0.1146(6) 0.041(3) Uani 1 1 d . . .
H5A H 0.3270 0.4362 0.0878 0.049 Uiso 1 1 calc R . .
H5B H 0.3212 0.4344 0.1577 0.049 Uiso 1 1 calc R . .
C6 C 0.3127(8) 0.3521(8) 0.1163(9) 0.091(7) Uani 1 1 d . . .
H6A H 0.2893 0.3334 0.1411 0.136 Uiso 1 1 calc R . .
H6B H 0.3538 0.3426 0.1354 0.136 Uiso 1 1 calc R . .
H6C H 0.3002 0.3359 0.0733 0.136 Uiso 1 1 calc R . .
C9 C 0.4115(4) 0.5540(5) 0.3206(5) 0.030(2) Uani 1 1 d . . .
H9A H 0.4450 0.5687 0.3069 0.036 Uiso 1 1 calc R . .
H9B H 0.4211 0.5599 0.3667 0.036 Uiso 1 1 calc R . .
C7 C 0.2879(4) 0.5768(5) 0.3116(4) 0.028(2) Uani 1 1 d . . .
H7A H 0.2553 0.6060 0.2964 0.034 Uiso 1 1 calc R . .
H7B H 0.2742 0.5358 0.2947 0.034 Uiso 1 1 calc R . .
C10 C 0.4025(5) 0.4857(5) 0.3058(6) 0.036(2) Uani 1 1 d . . .
H10A H 0.3702 0.4705 0.3203 0.054 Uiso 1 1 calc R . .
H10B H 0.4381 0.4633 0.3272 0.054 Uiso 1 1 calc R . .
H10C H 0.3937 0.4794 0.2603 0.054 Uiso 1 1 calc R . .
C8 C 0.3058(6) 0.5746(5) 0.3854(5) 0.038(3) Uani 1 1 d . . .
H8A H 0.3355 0.5430 0.4005 0.058 Uiso 1 1 calc R . .
H8B H 0.2716 0.5649 0.3995 0.058 Uiso 1 1 calc R . .
H8C H 0.3214 0.6145 0.4024 0.058 Uiso 1 1 calc R . .
C11 C 0.3628(5) 0.6798(5) 0.3039(5) 0.035(3) Uani 1 1 d . . .
H11A H 0.3272 0.7039 0.2849 0.043 Uiso 1 1 calc R . .
H11B H 0.3717 0.6836 0.3501 0.043 Uiso 1 1 calc R . .
C12 C 0.4113(5) 0.7067(6) 0.2842(6) 0.046(3) Uani 1 1 d . . .
H12A H 0.4478 0.6867 0.3069 0.069 Uiso 1 1 calc R . .
H12B H 0.4140 0.7507 0.2937 0.069 Uiso 1 1 calc R . .
H12C H 0.4044 0.7007 0.2388 0.069 Uiso 1 1 calc R . .
C18 C 0.2572(5) 0.7640(5) -0.0495(5) 0.029(2) Uani 1 1 d . . .
H18A H 0.2248 0.7462 -0.0368 0.043 Uiso 1 1 calc R . .
H18B H 0.2470 0.7659 -0.0955 0.043 Uiso 1 1 calc R . .
H18C H 0.2652 0.8054 -0.0321 0.043 Uiso 1 1 calc R . .
C15 C 0.3662(4) 0.8064(4) 0.0787(5) 0.028(2) Uani 1 1 d . . .
H15A H 0.3905 0.8194 0.0516 0.033 Uiso 1 1 calc R . .
H15B H 0.3317 0.8333 0.0694 0.033 Uiso 1 1 calc R . .
C17 C 0.3108(4) 0.7246(5) -0.0251(4) 0.028(2) Uani 1 1 d . . .
H17A H 0.3403 0.7375 -0.0458 0.034 Uiso 1 1 calc R . .
H17B H 0.3003 0.6815 -0.0372 0.034 Uiso 1 1 calc R . .
C16 C 0.4010(5) 0.8142(5) 0.1475(5) 0.034(2) Uani 1 1 d . . .
H16A H 0.3783 0.7984 0.1745 0.051 Uiso 1 1 calc R . .
H16B H 0.4093 0.8578 0.1564 0.051 Uiso 1 1 calc R . .
H16C H 0.4376 0.7915 0.1556 0.051 Uiso 1 1 calc R . .
C14 C 0.4539(5) 0.7002(5) 0.0515(6) 0.042(3) Uani 1 1 d . . .
H14A H 0.4390 0.6991 0.0055 0.063 Uiso 1 1 calc R . .
H14B H 0.4874 0.6727 0.0653 0.063 Uiso 1 1 calc R . .
H14C H 0.4658 0.7421 0.0652 0.063 Uiso 1 1 calc R . .
C13 C 0.4064(4) 0.6796(4) 0.0800(5) 0.026(2) Uani 1 1 d . . .
H13A H 0.4224 0.6787 0.1264 0.032 Uiso 1 1 calc R . .
H13B H 0.3946 0.6374 0.0658 0.032 Uiso 1 1 calc R . .
C21 C 0.0670(4) 0.6701(4) -0.0588(4) 0.0204(18) Uani 1 1 d . . .
H21A H 0.0660 0.6280 -0.0756 0.025 Uiso 1 1 calc R . .
H21B H 0.0263 0.6831 -0.0641 0.025 Uiso 1 1 calc R . .
C22 C 0.0941(4) 0.7126(5) -0.0971(4) 0.026(2) Uani 1 1 d . . .
H22A H 0.0925 0.7549 -0.0830 0.039 Uiso 1 1 calc R . .
H22B H 0.0725 0.7094 -0.1417 0.039 Uiso 1 1 calc R . .
H22C H 0.1347 0.7008 -0.0913 0.039 Uiso 1 1 calc R . .
C23 C 0.0620(4) 0.6240(4) 0.0630(4) 0.0202(17) Uani 1 1 d . . .
H23A H 0.0839 0.6179 0.1077 0.024 Uiso 1 1 calc R . .
H23B H 0.0259 0.6467 0.0617 0.024 Uiso 1 1 calc R . .
C24 C 0.0460(4) 0.5616(4) 0.0317(5) 0.028(2) Uani 1 1 d . . .
H24A H 0.0183 0.5672 -0.0099 0.041 Uiso 1 1 calc R . .
H24B H 0.0283 0.5361 0.0577 0.041 Uiso 1 1 calc R . .
H24C H 0.0812 0.5415 0.0273 0.041 Uiso 1 1 calc R . .
C19 C 0.1115(4) 0.7475(4) 0.0527(4) 0.0196(17) Uani 1 1 d . . .
H19A H 0.1319 0.7478 0.0983 0.023 Uiso 1 1 calc R . .
H19B H 0.1352 0.7713 0.0311 0.023 Uiso 1 1 calc R . .
C20 C 0.0526(5) 0.7785(5) 0.0419(6) 0.038(3) Uani 1 1 d . . .
H20A H 0.0314 0.7769 -0.0029 0.057 Uiso 1 1 calc R . .
H20B H 0.0583 0.8213 0.0555 0.057 Uiso 1 1 calc R . .
H20C H 0.0301 0.7571 0.0661 0.057 Uiso 1 1 calc R . .
C29 C 0.2036(5) -0.0509(5) 0.3091(4) 0.028(2) Uani 1 1 d . . .
H29A H 0.2379 -0.0285 0.3355 0.034 Uiso 1 1 calc R . .
H29B H 0.1688 -0.0258 0.3073 0.034 Uiso 1 1 calc R . .
C25 C 0.2848(5) -0.0850(5) 0.2398(7) 0.042(3) Uani 1 1 d . . .
H25A H 0.2956 -0.0742 0.2012 0.050 Uiso 1 1 calc R . .
H25B H 0.3117 -0.0628 0.2752 0.050 Uiso 1 1 calc R . .
C27 C 0.1584(5) -0.1119(5) 0.1874(5) 0.038(3) Uani 1 1 d . . .
H27A H 0.1656 -0.1192 0.1462 0.046 Uiso 1 1 calc R . .
H27B H 0.1640 -0.1513 0.2105 0.046 Uiso 1 1 calc R . .
C30 C 0.1983(5) -0.1121(5) 0.3415(5) 0.037(3) Uani 1 1 d . . .
H30A H 0.1690 -0.1378 0.3128 0.055 Uiso 1 1 calc R . .
H30B H 0.1866 -0.1042 0.3797 0.055 Uiso 1 1 calc R . .
H30C H 0.2360 -0.1331 0.3527 0.055 Uiso 1 1 calc R . .
C28 C 0.0963(5) -0.0911(6) 0.1765(7) 0.049(3) Uani 1 1 d . . .
H28A H 0.0917 -0.0730 0.2152 0.073 Uiso 1 1 calc R . .
H28B H 0.0702 -0.1264 0.1645 0.073 Uiso 1 1 calc R . .
H28C H 0.0867 -0.0606 0.1427 0.073 Uiso 1 1 calc R . .
C26 C 0.2945(8) -0.1525(7) 0.2512(9) 0.077(6) Uani 1 1 d . . .
H26A H 0.3000 -0.1613 0.2959 0.115 Uiso 1 1 calc R . .
H26B H 0.3292 -0.1652 0.2395 0.115 Uiso 1 1 calc R . .
H26C H 0.2606 -0.1751 0.2259 0.115 Uiso 1 1 calc R . .
C31 C 0.3914(4) 0.0521(4) 0.1064(5) 0.027(2) Uani 1 1 d . . .
H31A H 0.3989 0.0589 0.0653 0.032 Uiso 1 1 calc R . .
H31B H 0.4269 0.0642 0.1396 0.032 Uiso 1 1 calc R . .
C33 C 0.2685(5) 0.0841(6) 0.0460(5) 0.034(2) Uani 1 1 d . . .
H33A H 0.2520 0.0443 0.0537 0.041 Uiso 1 1 calc R . .
H33B H 0.2386 0.1159 0.0442 0.041 Uiso 1 1 calc R . .
C34 C 0.2817(6) 0.0816(6) -0.0179(5) 0.043(3) Uani 1 1 d . . .
H34A H 0.3050 0.1174 -0.0221 0.064 Uiso 1 1 calc R . .
H34B H 0.2452 0.0818 -0.0518 0.064 Uiso 1 1 calc R . .
H34C H 0.3035 0.0442 -0.0203 0.064 Uiso 1 1 calc R . .
C32 C 0.3803(5) -0.0158(5) 0.1134(5) 0.032(2) Uani 1 1 d . . .
H32A H 0.3738 -0.0232 0.1544 0.049 Uiso 1 1 calc R . .
H32B H 0.4142 -0.0394 0.1103 0.049 Uiso 1 1 calc R . .
H32C H 0.3459 -0.0286 0.0799 0.049 Uiso 1 1 calc R . .
C35 C 0.3500(7) 0.1793(5) 0.1001(6) 0.054(4) Uani 1 1 d D . .
H35A H 0.3606 0.1818 0.0602 0.064 Uiso 1 1 calc R . .
H35B H 0.3145 0.2043 0.0949 0.064 Uiso 1 1 calc R . .
C36 C 0.3986(7) 0.2081(8) 0.1514(9) 0.098(7) Uani 1 1 d D . .
H36A H 0.3881 0.2081 0.1909 0.147 Uiso 1 1 calc R . .
H36B H 0.4048 0.2503 0.1397 0.147 Uiso 1 1 calc R . .
H36C H 0.4344 0.1845 0.1567 0.147 Uiso 1 1 calc R . .
C37 C 0.3067(4) 0.2704(4) 0.3855(4) 0.0213(18) Uani 1 1 d . . .
H37A H 0.3359 0.2756 0.4269 0.026 Uiso 1 1 calc R . .
H37B H 0.3025 0.3104 0.3635 0.026 Uiso 1 1 calc R . .
C41 C 0.3515(4) 0.1446(4) 0.3860(5) 0.026(2) Uani 1 1 d . . .
H41A H 0.3152 0.1220 0.3838 0.032 Uiso 1 1 calc R . .
H41B H 0.3759 0.1182 0.3676 0.032 Uiso 1 1 calc R . .
C40 C 0.3927(5) 0.3068(5) 0.2954(5) 0.033(2) Uani 1 1 d . . .
H40A H 0.3623 0.3027 0.2553 0.050 Uiso 1 1 calc R . .
H40B H 0.4294 0.3185 0.2874 0.050 Uiso 1 1 calc R . .
H40C H 0.3814 0.3385 0.3209 0.050 Uiso 1 1 calc R . .
C42 C 0.3839(5) 0.1574(5) 0.4552(5) 0.037(3) Uani 1 1 d . . .
H42A H 0.4159 0.1861 0.4575 0.055 Uiso 1 1 calc R . .
H42B H 0.3996 0.1190 0.4761 0.055 Uiso 1 1 calc R . .
H42C H 0.3570 0.1754 0.4762 0.055 Uiso 1 1 calc R . .
C39 C 0.4004(4) 0.2460(5) 0.3303(5) 0.026(2) Uani 1 1 d . . .
H39A H 0.4285 0.2518 0.3723 0.031 Uiso 1 1 calc R . .
H39B H 0.4174 0.2160 0.3071 0.031 Uiso 1 1 calc R . .
C38 C 0.2485(4) 0.2532(5) 0.3958(5) 0.028(2) Uani 1 1 d . . .
H38A H 0.2195 0.2473 0.3550 0.042 Uiso 1 1 calc R . .
H38B H 0.2358 0.2860 0.4189 0.042 Uiso 1 1 calc R . .
H38C H 0.2529 0.2151 0.4201 0.042 Uiso 1 1 calc R . .
C47 C 0.0540(4) 0.1781(5) 0.2863(5) 0.0247(19) Uani 1 1 d . . .
H47A H 0.0177 0.2013 0.2679 0.030 Uiso 1 1 calc R . .
H47B H 0.0430 0.1358 0.2945 0.030 Uiso 1 1 calc R . .
C45 C 0.0502(5) 0.1424(5) 0.1566(5) 0.031(2) Uani 1 1 d . . .
H45A H 0.0187 0.1719 0.1375 0.038 Uiso 1 1 calc R . .
H45B H 0.0740 0.1375 0.1272 0.038 Uiso 1 1 calc R . .
C43 C 0.1133(4) 0.2527(4) 0.2130(4) 0.0213(18) Uani 1 1 d . . .
H43A H 0.1419 0.2696 0.2507 0.026 Uiso 1 1 calc R . .
H43B H 0.1318 0.2519 0.1785 0.026 Uiso 1 1 calc R . .
C44 C 0.0606(5) 0.2954(5) 0.1945(6) 0.035(2) Uani 1 1 d . . .
H44A H 0.0315 0.2786 0.1579 0.053 Uiso 1 1 calc R . .
H44B H 0.0729 0.3359 0.1840 0.053 Uiso 1 1 calc R . .
H44C H 0.0438 0.2992 0.2297 0.053 Uiso 1 1 calc R . .
C46 C 0.0227(5) 0.0809(5) 0.1634(5) 0.036(2) Uani 1 1 d . . .
H46A H 0.0532 0.0514 0.1832 0.054 Uiso 1 1 calc R . .
H46B H 0.0008 0.0658 0.1218 0.054 Uiso 1 1 calc R . .
H46C H -0.0037 0.0858 0.1896 0.054 Uiso 1 1 calc R . .
C48 C 0.0866(5) 0.2075(6) 0.3481(5) 0.036(2) Uani 1 1 d . . .
H48A H 0.1208 0.1826 0.3686 0.055 Uiso 1 1 calc R . .
H48B H 0.0611 0.2101 0.3755 0.055 Uiso 1 1 calc R . .
H48C H 0.0991 0.2487 0.3403 0.055 Uiso 1 1 calc R . .
S3 S 0.33804(11) 0.54229(11) 0.95311(13) 0.0282(5) Uani 1 1 d . . .
S6 S 0.22059(11) 0.90585(11) 0.04471(11) 0.0249(5) Uani 1 1 d . . .
S7 S 0.48084(11) 0.08615(16) 0.29692(13) 0.0405(7) Uani 1 1 d . . .
S8 S 0.07250(11) 1.01559(12) 0.36034(12) 0.0281(5) Uani 1 1 d . . .
O3 O 0.1812(3) 0.6641(3) 0.1923(3) 0.0275(15) Uani 1 1 d . . .
O2 O 0.1195(4) 0.7477(4) 0.2042(4) 0.052(2) Uani 1 1 d . . .
O1 O 0.2090(4) 0.7258(5) 0.2853(4) 0.062(3) Uani 1 1 d . . .
O6 O 0.2314(3) 0.3411(3) 0.2549(3) 0.0273(15) Uani 1 1 d . . .
O4 O 0.2857(3) 0.4113(3) 0.3383(3) 0.0307(16) Uani 1 1 d . . .
O5 O 0.2479(4) 0.4470(3) 0.2302(3) 0.0381(19) Uani 1 1 d . . .
O8 O 0.3416(4) 0.5899(4) 0.9086(4) 0.0429(19) Uani 1 1 d . . .
O9 O 0.3098(3) 0.4863(3) 0.9254(4) 0.0373(18) Uani 1 1 d . . .
O7 O 0.3211(3) 0.5639(3) 1.0076(4) 0.0347(17) Uani 1 1 d . . .
O11 O 0.5612(3) 0.3171(4) 0.5411(4) 0.0388(19) Uani 1 1 d . . .
O10 O 0.4887(3) 0.3657(4) 0.5827(4) 0.0374(18) Uani 1 1 d . . .
O12 O 0.4584(4) 0.2896(4) 0.5004(5) 0.050(2) Uani 1 1 d . . .
O15 O 0.1706(3) 0.1701(3) 0.1025(3) 0.0296(15) Uani 1 1 d . . .
O13 O 0.0966(4) 0.2471(3) 0.0589(4) 0.0410(19) Uani 1 1 d . . .
O14 O 0.1817(4) 0.2386(4) 0.0200(4) 0.052(2) Uani 1 1 d . . .
O18 O 0.2167(3) 0.8437(3) 0.0658(3) 0.0302(15) Uani 1 1 d . . .
O17 O 0.2612(3) 0.9156(3) 0.0089(3) 0.0314(16) Uani 1 1 d . . .
O16 O 0.2244(4) 0.9517(4) 0.0934(4) 0.046(2) Uani 1 1 d . . .
O19 O 0.4696(4) 0.1008(5) 0.3551(4) 0.054(2) Uani 1 1 d . . .
O20 O 0.4340(3) 0.1044(5) 0.2425(4) 0.051(2) Uani 1 1 d . . .
O21 O 0.5373(3) 0.1014(5) 0.2919(4) 0.059(3) Uani 1 1 d . . .
O23 O 0.0943(3) 1.0369(3) 0.3089(4) 0.0320(16) Uani 1 1 d . . .
O22 O 0.0515(4) 1.0631(4) 0.3930(4) 0.047(2) Uani 1 1 d . . .
O24 O 0.1071(3) 0.9691(4) 0.3995(4) 0.046(2) Uani 1 1 d . . .
C49 C 0.1224(5) 0.6522(4) 0.2715(5) 0.028(2) Uani 1 1 d . . .
C50 C 0.1745(5) 0.4266(6) 0.2918(6) 0.046(3) Uani 1 1 d . . .
C51 C 0.4139(5) 0.5189(5) 0.9865(6) 0.036(2) Uani 1 1 d . . .
C52 C 0.4912(5) 0.3942(6) 0.4714(6) 0.040(3) Uani 1 1 d . . .
C53 C 0.1034(5) 0.1539(5) -0.0097(4) 0.031(2) Uani 1 1 d . . .
C56 C 0.0076(4) 0.9740(4) 0.3186(4) 0.0234(19) Uani 1 1 d . . .
C54 C 0.1495(7) 0.9204(6) -0.0097(7) 0.054(3) Uani 1 1 d . . .
C55 C 0.4802(5) 0.0026(7) 0.2953(6) 0.050(3) Uani 1 1 d . . .
F2 F 0.0978(3) 0.6810(3) 0.3097(3) 0.0459(17) Uani 1 1 d . . .
F3 F 0.0791(4) 0.6260(4) 0.2274(4) 0.067(3) Uani 1 1 d . . .
F1 F 0.1545(4) 0.6081(4) 0.3027(5) 0.084(4) Uani 1 1 d . . .
F4 F 0.1583(3) 0.3846(4) 0.3294(4) 0.056(2) Uani 1 1 d . . .
F5 F 0.1311(3) 0.4271(4) 0.2376(4) 0.069(3) Uani 1 1 d . . .
F6 F 0.1769(4) 0.4798(3) 0.3186(4) 0.060(2) Uani 1 1 d . . .
F8 F 0.4473(3) 0.5667(3) 1.0106(4) 0.055(2) Uani 1 1 d . . .
F9 F 0.4343(3) 0.4930(3) 0.9427(4) 0.0497(18) Uani 1 1 d . . .
F7 F 0.4189(4) 0.4779(4) 1.0321(4) 0.056(2) Uani 1 1 d . . .
F12 F 0.4993(3) 0.3724(4) 0.4178(3) 0.057(2) Uani 1 1 d . . .
F11 F 0.4374(4) 0.4173(4) 0.4570(4) 0.071(3) Uani 1 1 d . . .
F10 F 0.5287(4) 0.4400(4) 0.4912(5) 0.072(3) Uani 1 1 d . . .
F14 F 0.0728(3) 0.1805(4) -0.0625(3) 0.0495(19) Uani 1 1 d . . .
F15 F 0.1402(3) 0.1151(4) -0.0253(3) 0.052(2) Uani 1 1 d . . .
F13 F 0.0664(3) 0.1214(3) 0.0113(3) 0.0492(18) Uani 1 1 d . . .
F16 F 0.1356(4) 0.8795(4) -0.0548(4) 0.071(3) Uani 1 1 d . . .
F20 F 0.4855(4) -0.0170(4) 0.2404(4) 0.067(2) Uani 1 1 d . . .
F19 F 0.4288(4) -0.0192(4) 0.3002(4) 0.066(2) Uani 1 1 d . . .
F17 F 0.1071(3) 0.9179(4) 0.0193(5) 0.073(3) Uani 1 1 d . . .
F18 F 0.1467(4) 0.9750(4) -0.0365(5) 0.072(3) Uani 1 1 d . . .
F21 F 0.5224(4) -0.0196(5) 0.3405(5) 0.087(3) Uani 1 1 d . . .
F23 F -0.0203(2) 0.9512(3) 0.3588(3) 0.0313(13) Uani 1 1 d . . .
F22 F 0.0193(3) 0.9267(3) 0.2877(3) 0.0465(18) Uani 1 1 d . . .
F24 F -0.0299(3) 1.0096(3) 0.2780(4) 0.052(2) Uani 1 1 d . . .
C58 C 0.4815(7) 0.6529(7) 0.8983(6) 0.060(4) Uani 1 1 d . . .
H58A H 0.4393 0.6467 0.8851 0.089 Uiso 1 1 calc R . .
H58B H 0.4910 0.6885 0.9262 0.089 Uiso 1 1 calc R . .
H58C H 0.5006 0.6164 0.9207 0.089 Uiso 1 1 calc R . .
C57 C 0.5011(8) 0.6630(10) 0.8447(9) 0.089(7) Uani 1 1 d . . .
N1 N 0.5142(11) 0.6681(13) 0.7992(11) 0.186(15) 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
Sb1 P1 2.573(2) . ?
Sb1 Sb2 2.8736(19) . ?
Sb1 Sb4 2.8839(16) . ?
Sb4 P4 2.560(3) . ?
Sb4 Sb3 2.8549(14) . ?
Sb3 P3 2.578(2) . ?
Sb3 Sb2 2.8813(17) . ?
Sb8 P8 2.553(3) . ?
Sb8 Sb5 2.8722(16) . ?
Sb8 Sb7 2.8760(14) . ?
Sb5 P5 2.575(3) . ?
Sb5 Sb6 2.8800(19) . ?
Sb6 P6 2.562(3) . ?
Sb6 Sb7 2.8704(17) . ?
Sb7 P7 2.575(3) . ?
Sb2 P2 2.563(3) . ?
P4 C19 1.813(9) . ?
P4 C21 1.816(8) . ?
P4 C23 1.821(9) . ?
P3 C13 1.805(10) . ?
P3 C15 1.809(10) . ?
P3 C17 1.818(10) . ?
P7 C39 1.812(9) . ?
P7 C37 1.813(9) . ?
P7 C41 1.817(10) . ?
P6 C35 1.801(12) . ?
P6 C31 1.804(9) . ?
P6 C33 1.819(11) . ?
P1 C3 1.812(9) . ?
P1 C1 1.812(9) . ?
P1 C5 1.876(11) . ?
P8 C43 1.809(9) . ?
P8 C47 1.819(9) . ?
P8 C45 1.819(10) . ?
P2 C7 1.809(10) . ?
P2 C11 1.812(10) . ?
P2 C9 1.819(11) . ?
S1 O2 1.425(8) . ?
S1 O1 1.430(9) . ?
S1 O3 1.441(7) . ?
S1 C49 1.817(10) . ?
S5 O14 1.435(8) . ?
S5 O13 1.438(8) . ?
S5 O15 1.464(7) . ?
S5 C53 1.827(11) . ?
S2 O6 1.446(7) . ?
S2 O5 1.457(7) . ?
S2 O4 1.466(7) . ?
S2 C50 1.802(12) . ?
S4 O12 1.431(8) . ?
S4 O10 1.445(7) . ?
S4 O11 1.450(7) . ?
S4 C52 1.819(12) . ?
P5 C29 1.794(9) . ?
P5 C27 1.803(10) . ?
P5 C25 1.833(11) . ?
C1 C2 1.530(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C3 1.535(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.454(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C10 1.530(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 C8 1.572(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.478(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 C17 1.512(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 C16 1.526(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 C13 1.520(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 C22 1.523(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 C20 1.521(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 C30 1.539(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C25 C26 1.501(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C28 1.509(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.522(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 C34 1.540(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 C36 1.514(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.525(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C41 C42 1.536(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 C39 1.521(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 C48 1.515(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C45 C46 1.523(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C43 C44 1.528(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
S3 O9 1.447(8) . ?
S3 O8 1.454(8) . ?
S3 O7 1.460(8) . ?
S3 C51 1.831(11) . ?
S6 O17 1.437(7) . ?
S6 O18 1.447(7) . ?
S6 O16 1.456(8) . ?
S6 C54 1.813(15) . ?
S7 O19 1.429(9) . ?
S7 O21 1.429(9) . ?
S7 O20 1.452(8) . ?
S7 C55 1.824(16) . ?
S8 O24 1.437(8) . ?
S8 O22 1.437(9) . ?
S8 O23 1.460(7) . ?
S8 C56 1.812(10) . ?
C49 F1 1.301(12) . ?
C49 F2 1.321(11) . ?
C49 F3 1.336(13) . ?
C50 F6 1.297(14) . ?
C50 F5 1.348(13) . ?
C50 F4 1.367(16) . ?
C51 F7 1.330(14) . ?
C51 F8 1.332(13) . ?
C51 F9 1.333(12) . ?
C52 F10 1.333(15) . ?
C52 F11 1.336(13) . ?
C52 F12 1.345(13) . ?
C53 F13 1.322(13) . ?
C53 F14 1.326(11) . ?
C53 F15 1.340(12) . ?
C56 F22 1.313(11) . ?
C56 F24 1.328(11) . ?
C56 F23 1.355(10) . ?
C54 F16 1.312(17) . ?
C54 F18 1.325(15) . ?
C54 F17 1.351(16) . ?
C55 F21 1.299(15) . ?
C55 F20 1.332(15) . ?
C55 F19 1.355(15) . ?
C58 C57 1.415(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 N1 1.15(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
P1 Sb1 Sb2 93.05(6) . . ?
P1 Sb1 Sb4 93.85(7) . . ?
Sb2 Sb1 Sb4 78.62(3) . . ?
P4 Sb4 Sb3 95.88(6) . . ?
P4 Sb4 Sb1 95.78(6) . . ?
Sb3 Sb4 Sb1 81.97(5) . . ?
P3 Sb3 Sb4 94.67(7) . . ?
P3 Sb3 Sb2 93.86(6) . . ?
Sb4 Sb3 Sb2 78.97(5) . . ?
P8 Sb8 Sb5 98.29(6) . . ?
P8 Sb8 Sb7 95.14(7) . . ?
Sb5 Sb8 Sb7 82.88(4) . . ?
P5 Sb5 Sb8 94.35(7) . . ?
P5 Sb5 Sb6 91.92(6) . . ?
Sb8 Sb5 Sb6 78.66(3) . . ?
P6 Sb6 Sb7 97.76(6) . . ?
P6 Sb6 Sb5 98.66(7) . . ?
Sb7 Sb6 Sb5 82.84(4) . . ?
P7 Sb7 Sb6 92.58(6) . . ?
P7 Sb7 Sb8 93.09(7) . . ?
Sb6 Sb7 Sb8 78.76(5) . . ?
P2 Sb2 Sb1 97.72(6) . . ?
P2 Sb2 Sb3 97.66(6) . . ?
Sb1 Sb2 Sb3 81.69(4) . . ?
C19 P4 C21 107.9(4) . . ?
C19 P4 C23 110.3(4) . . ?
C21 P4 C23 106.8(4) . . ?
C19 P4 Sb4 114.0(3) . . ?
C21 P4 Sb4 104.3(3) . . ?
C23 P4 Sb4 113.0(3) . . ?
C13 P3 C15 108.2(5) . . ?
C13 P3 C17 108.2(5) . . ?
C15 P3 C17 107.1(5) . . ?
C13 P3 Sb3 111.1(3) . . ?
C15 P3 Sb3 108.1(3) . . ?
C17 P3 Sb3 114.0(3) . . ?
C39 P7 C37 106.2(4) . . ?
C39 P7 C41 108.2(5) . . ?
C37 P7 C41 108.6(4) . . ?
C39 P7 Sb7 108.4(3) . . ?
C37 P7 Sb7 112.0(3) . . ?
C41 P7 Sb7 113.1(3) . . ?
C35 P6 C31 109.2(6) . . ?
C35 P6 C33 105.0(6) . . ?
C31 P6 C33 109.2(5) . . ?
C35 P6 Sb6 114.1(4) . . ?
C31 P6 Sb6 108.2(3) . . ?
C33 P6 Sb6 111.0(3) . . ?
C3 P1 C1 106.3(5) . . ?
C3 P1 C5 110.1(5) . . ?
C1 P1 C5 108.1(6) . . ?
C3 P1 Sb1 109.5(3) . . ?
C1 P1 Sb1 110.3(3) . . ?
C5 P1 Sb1 112.4(3) . . ?
C43 P8 C47 108.3(4) . . ?
C43 P8 C45 107.6(5) . . ?
C47 P8 C45 108.7(5) . . ?
C43 P8 Sb8 109.1(3) . . ?
C47 P8 Sb8 108.6(3) . . ?
C45 P8 Sb8 114.3(4) . . ?
C7 P2 C11 107.1(5) . . ?
C7 P2 C9 109.1(5) . . ?
C11 P2 C9 109.5(5) . . ?
C7 P2 Sb2 112.8(3) . . ?
C11 P2 Sb2 111.6(3) . . ?
C9 P2 Sb2 106.7(3) . . ?
O2 S1 O1 116.2(7) . . ?
O2 S1 O3 114.6(5) . . ?
O1 S1 O3 113.1(5) . . ?
O2 S1 C49 103.3(5) . . ?
O1 S1 C49 104.3(5) . . ?
O3 S1 C49 103.2(4) . . ?
O14 S5 O13 116.2(5) . . ?
O14 S5 O15 114.3(5) . . ?
O13 S5 O15 114.1(4) . . ?
O14 S5 C53 104.0(5) . . ?
O13 S5 C53 103.4(5) . . ?
O15 S5 C53 102.5(4) . . ?
O6 S2 O5 114.0(4) . . ?
O6 S2 O4 115.9(4) . . ?
O5 S2 O4 113.0(4) . . ?
O6 S2 C50 104.7(6) . . ?
O5 S2 C50 102.9(6) . . ?
O4 S2 C50 104.6(5) . . ?
O12 S4 O10 114.8(5) . . ?
O12 S4 O11 116.2(5) . . ?
O10 S4 O11 114.4(5) . . ?
O12 S4 C52 103.1(6) . . ?
O10 S4 C52 103.0(5) . . ?
O11 S4 C52 102.6(5) . . ?
C29 P5 C27 109.1(5) . . ?
C29 P5 C25 106.3(6) . . ?
C27 P5 C25 110.1(6) . . ?
C29 P5 Sb5 112.8(3) . . ?
C27 P5 Sb5 107.2(4) . . ?
C25 P5 Sb5 111.3(4) . . ?
C2 C1 P1 113.3(7) . . ?
C2 C1 H1A 108.9 . . ?
P1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C3 P1 113.2(6) . . ?
C4 C3 H3A 108.9 . . ?
P1 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
P1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C6 C5 P1 115.3(11) . . ?
C6 C5 H5A 108.5 . . ?
P1 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
P1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C9 P2 113.0(7) . . ?
C10 C9 H9A 109.0 . . ?
P2 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
P2 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C8 C7 P2 111.7(7) . . ?
C8 C7 H7A 109.3 . . ?
P2 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
P2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 P2 114.7(9) . . ?
C12 C11 H11A 108.6 . . ?
P2 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
P2 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C15 P3 112.6(7) . . ?
C16 C15 H15A 109.1 . . ?
P3 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
P3 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C18 C17 P3 114.4(7) . . ?
C18 C17 H17A 108.7 . . ?
P3 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
P3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C13 P3 113.7(7) . . ?
C14 C13 H13A 108.8 . . ?
P3 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
P3 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C22 C21 P4 113.6(6) . . ?
C22 C21 H21A 108.9 . . ?
P4 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
P4 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P4 111.9(6) . . ?
C24 C23 H23A 109.2 . . ?
P4 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
P4 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C19 P4 112.8(6) . . ?
C20 C19 H19A 109.0 . . ?
P4 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
P4 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C29 P5 115.3(7) . . ?
C30 C29 H29A 108.5 . . ?
P5 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
P5 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C26 C25 P5 116.1(9) . . ?
C26 C25 H25A 108.3 . . ?
P5 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
P5 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C28 C27 P5 113.1(8) . . ?
C28 C27 H27A 109.0 . . ?
P5 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
P5 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 P6 113.9(7) . . ?
C32 C31 H31A 108.8 . . ?
P6 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
P6 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C34 C33 P6 113.3(8) . . ?
C34 C33 H33A 108.9 . . ?
P6 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
P6 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C35 P6 116.9(11) . . ?
C36 C35 H35A 108.1 . . ?
P6 C35 H35A 108.1 . . ?
C36 C35 H35B 108.1 . . ?
P6 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P7 113.8(6) . . ?
C38 C37 H37A 108.8 . . ?
P7 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
P7 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C42 C41 P7 112.2(7) . . ?
C42 C41 H41A 109.2 . . ?
P7 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
P7 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C39 P7 114.2(7) . . ?
C40 C39 H39A 108.7 . . ?
P7 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
P7 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C48 C47 P8 113.5(7) . . ?
C48 C47 H47A 108.9 . . ?
P8 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
P8 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C46 C45 P8 115.1(7) . . ?
C46 C45 H45A 108.5 . . ?
P8 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
P8 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C44 C43 P8 113.7(7) . . ?
C44 C43 H43A 108.8 . . ?
P8 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
P8 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O9 S3 O8 115.2(5) . . ?
O9 S3 O7 114.7(5) . . ?
O8 S3 O7 114.6(5) . . ?
O9 S3 C51 103.1(5) . . ?
O8 S3 C51 103.4(5) . . ?
O7 S3 C51 103.5(5) . . ?
O17 S6 O18 115.7(4) . . ?
O17 S6 O16 113.5(4) . . ?
O18 S6 O16 113.7(5) . . ?
O17 S6 C54 105.2(6) . . ?
O18 S6 C54 104.1(5) . . ?
O16 S6 C54 102.8(6) . . ?
O19 S7 O21 116.4(6) . . ?
O19 S7 O20 113.0(6) . . ?
O21 S7 O20 113.5(6) . . ?
O19 S7 C55 103.8(6) . . ?
O21 S7 C55 103.5(6) . . ?
O20 S7 C55 104.9(6) . . ?
O24 S8 O22 115.5(6) . . ?
O24 S8 O23 115.1(5) . . ?
O22 S8 O23 114.8(5) . . ?
O24 S8 C56 102.6(5) . . ?
O22 S8 C56 104.2(5) . . ?
O23 S8 C56 101.9(4) . . ?
F1 C49 F2 108.4(9) . . ?
F1 C49 F3 106.9(10) . . ?
F2 C49 F3 106.1(8) . . ?
F1 C49 S1 112.9(7) . . ?
F2 C49 S1 112.6(7) . . ?
F3 C49 S1 109.4(7) . . ?
F6 C50 F5 108.9(9) . . ?
F6 C50 F4 107.7(10) . . ?
F5 C50 F4 105.6(11) . . ?
F6 C50 S2 114.0(10) . . ?
F5 C50 S2 110.3(9) . . ?
F4 C50 S2 110.0(7) . . ?
F7 C51 F8 108.0(10) . . ?
F7 C51 F9 107.3(9) . . ?
F8 C51 F9 108.7(10) . . ?
F7 C51 S3 111.1(8) . . ?
F8 C51 S3 111.0(7) . . ?
F9 C51 S3 110.6(8) . . ?
F10 C52 F11 108.1(10) . . ?
F10 C52 F12 107.6(10) . . ?
F11 C52 F12 107.2(10) . . ?
F10 C52 S4 111.5(9) . . ?
F11 C52 S4 111.0(9) . . ?
F12 C52 S4 111.2(8) . . ?
F13 C53 F14 106.8(9) . . ?
F13 C53 F15 108.0(9) . . ?
F14 C53 F15 106.7(8) . . ?
F13 C53 S5 111.2(7) . . ?
F14 C53 S5 112.5(8) . . ?
F15 C53 S5 111.3(7) . . ?
F22 C56 F24 108.0(9) . . ?
F22 C56 F23 106.0(7) . . ?
F24 C56 F23 107.2(8) . . ?
F22 C56 S8 112.4(7) . . ?
F24 C56 S8 111.7(7) . . ?
F23 C56 S8 111.2(6) . . ?
F16 C54 F18 107.4(12) . . ?
F16 C54 F17 105.9(12) . . ?
F18 C54 F17 107.5(12) . . ?
F16 C54 S6 112.0(10) . . ?
F18 C54 S6 112.0(10) . . ?
F17 C54 S6 111.6(10) . . ?
F21 C55 F20 109.2(11) . . ?
F21 C55 F19 109.5(13) . . ?
F20 C55 F19 106.7(11) . . ?
F21 C55 S7 111.0(10) . . ?
F20 C55 S7 109.7(10) . . ?
F19 C55 S7 110.7(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C57 C58 175(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Sb1 Sb4 P4 127.73(7) . . . . ?
Sb2 Sb1 Sb4 P4 -139.93(6) . . . . ?
P1 Sb1 Sb4 Sb3 -137.12(6) . . . . ?
Sb2 Sb1 Sb4 Sb3 -44.78(2) . . . . ?
P4 Sb4 Sb3 P3 -127.37(8) . . . . ?
Sb1 Sb4 Sb3 P3 137.59(6) . . . . ?
P4 Sb4 Sb3 Sb2 139.59(5) . . . . ?
Sb1 Sb4 Sb3 Sb2 44.56(3) . . . . ?
P8 Sb8 Sb5 P5 -131.17(8) . . . . ?
Sb7 Sb8 Sb5 P5 134.65(7) . . . . ?
P8 Sb8 Sb5 Sb6 137.75(6) . . . . ?
Sb7 Sb8 Sb5 Sb6 43.56(3) . . . . ?
P5 Sb5 Sb6 P6 125.47(8) . . . . ?
Sb8 Sb5 Sb6 P6 -140.48(6) . . . . ?
P5 Sb5 Sb6 Sb7 -137.73(7) . . . . ?
Sb8 Sb5 Sb6 Sb7 -43.67(2) . . . . ?
P6 Sb6 Sb7 P7 -125.96(9) . . . . ?
Sb5 Sb6 Sb7 P7 136.23(5) . . . . ?
P6 Sb6 Sb7 Sb8 141.40(6) . . . . ?
Sb5 Sb6 Sb7 Sb8 43.58(4) . . . . ?
P8 Sb8 Sb7 P7 126.52(8) . . . . ?
Sb5 Sb8 Sb7 P7 -135.75(6) . . . . ?
P8 Sb8 Sb7 Sb6 -141.46(6) . . . . ?
Sb5 Sb8 Sb7 Sb6 -43.73(3) . . . . ?
P1 Sb1 Sb2 P2 -125.71(8) . . . . ?
Sb4 Sb1 Sb2 P2 140.97(6) . . . . ?
P1 Sb1 Sb2 Sb3 137.62(6) . . . . ?
Sb4 Sb1 Sb2 Sb3 44.30(2) . . . . ?
P3 Sb3 Sb2 P2 124.46(8) . . . . ?
Sb4 Sb3 Sb2 P2 -141.54(6) . . . . ?
P3 Sb3 Sb2 Sb1 -138.81(6) . . . . ?
Sb4 Sb3 Sb2 Sb1 -44.80(3) . . . . ?
Sb3 Sb4 P4 C19 21.8(3) . . . . ?
Sb1 Sb4 P4 C19 104.3(3) . . . . ?
Sb3 Sb4 P4 C21 139.3(3) . . . . ?
Sb1 Sb4 P4 C21 -138.2(3) . . . . ?
Sb3 Sb4 P4 C23 -105.1(3) . . . . ?
Sb1 Sb4 P4 C23 -22.7(3) . . . . ?
Sb4 Sb3 P3 C13 -93.9(4) . . . . ?
Sb2 Sb3 P3 C13 -14.7(4) . . . . ?
Sb4 Sb3 P3 C15 147.6(4) . . . . ?
Sb2 Sb3 P3 C15 -133.2(4) . . . . ?
Sb4 Sb3 P3 C17 28.7(4) . . . . ?
Sb2 Sb3 P3 C17 107.9(4) . . . . ?
Sb6 Sb7 P7 C39 84.1(3) . . . . ?
Sb8 Sb7 P7 C39 162.9(3) . . . . ?
Sb6 Sb7 P7 C37 -159.1(3) . . . . ?
Sb8 Sb7 P7 C37 -80.2(3) . . . . ?
Sb6 Sb7 P7 C41 -36.0(4) . . . . ?
Sb8 Sb7 P7 C41 42.9(4) . . . . ?
Sb7 Sb6 P6 C35 32.4(6) . . . . ?
Sb5 Sb6 P6 C35 116.3(6) . . . . ?
Sb7 Sb6 P6 C31 154.2(3) . . . . ?
Sb5 Sb6 P6 C31 -121.9(3) . . . . ?
Sb7 Sb6 P6 C33 -86.0(4) . . . . ?
Sb5 Sb6 P6 C33 -2.1(4) . . . . ?
Sb2 Sb1 P1 C3 149.6(3) . . . . ?
Sb4 Sb1 P1 C3 -131.7(3) . . . . ?
Sb2 Sb1 P1 C1 -93.8(4) . . . . ?
Sb4 Sb1 P1 C1 -15.1(4) . . . . ?
Sb2 Sb1 P1 C5 26.9(5) . . . . ?
Sb4 Sb1 P1 C5 105.7(5) . . . . ?
Sb5 Sb8 P8 C43 -104.6(3) . . . . ?
Sb7 Sb8 P8 C43 -21.0(3) . . . . ?
Sb5 Sb8 P8 C47 137.6(3) . . . . ?
Sb7 Sb8 P8 C47 -138.9(3) . . . . ?
Sb5 Sb8 P8 C45 16.0(4) . . . . ?
Sb7 Sb8 P8 C45 99.5(4) . . . . ?
Sb1 Sb2 P2 C7 5.0(4) . . . . ?
Sb3 Sb2 P2 C7 87.6(4) . . . . ?
Sb1 Sb2 P2 C11 -115.7(4) . . . . ?
Sb3 Sb2 P2 C11 -33.1(5) . . . . ?
Sb1 Sb2 P2 C9 124.8(3) . . . . ?
Sb3 Sb2 P2 C9 -152.6(3) . . . . ?
Sb8 Sb5 P5 C29 10.0(4) . . . . ?
Sb6 Sb5 P5 C29 88.8(4) . . . . ?
Sb8 Sb5 P5 C27 130.1(4) . . . . ?
Sb6 Sb5 P5 C27 -151.1(4) . . . . ?
Sb8 Sb5 P5 C25 -109.4(5) . . . . ?
Sb6 Sb5 P5 C25 -30.7(5) . . . . ?
C3 P1 C1 C2 -55.8(9) . . . . ?
C5 P1 C1 C2 62.4(9) . . . . ?
Sb1 P1 C1 C2 -174.4(7) . . . . ?
C1 P1 C3 C4 -58.7(8) . . . . ?
C5 P1 C3 C4 -175.6(7) . . . . ?
Sb1 P1 C3 C4 60.4(7) . . . . ?
C3 P1 C5 C6 24.9(14) . . . . ?
C1 P1 C5 C6 -90.8(13) . . . . ?
Sb1 P1 C5 C6 147.2(12) . . . . ?
C7 P2 C9 C10 62.5(9) . . . . ?
C11 P2 C9 C10 179.4(8) . . . . ?
Sb2 P2 C9 C10 -59.7(8) . . . . ?
C11 P2 C7 C8 -68.5(8) . . . . ?
C9 P2 C7 C8 49.9(9) . . . . ?
Sb2 P2 C7 C8 168.3(6) . . . . ?
C7 P2 C11 C12 179.7(8) . . . . ?
C9 P2 C11 C12 61.5(9) . . . . ?
Sb2 P2 C11 C12 -56.4(9) . . . . ?
C13 P3 C15 C16 -56.4(9) . . . . ?
C17 P3 C15 C16 -172.8(7) . . . . ?
Sb3 P3 C15 C16 64.0(8) . . . . ?
C13 P3 C17 C18 -179.1(7) . . . . ?
C15 P3 C17 C18 -62.8(9) . . . . ?
Sb3 P3 C17 C18 56.7(8) . . . . ?
C15 P3 C13 C14 -52.8(10) . . . . ?
C17 P3 C13 C14 62.8(9) . . . . ?
Sb3 P3 C13 C14 -171.3(7) . . . . ?
C19 P4 C21 C22 54.5(8) . . . . ?
C23 P4 C21 C22 173.0(7) . . . . ?
Sb4 P4 C21 C22 -67.1(7) . . . . ?
C19 P4 C23 C24 168.8(7) . . . . ?
C21 P4 C23 C24 51.8(8) . . . . ?
Sb4 P4 C23 C24 -62.3(7) . . . . ?
C21 P4 C19 C20 57.9(8) . . . . ?
C23 P4 C19 C20 -58.4(8) . . . . ?
Sb4 P4 C19 C20 173.2(7) . . . . ?
C27 P5 C29 C30 45.4(10) . . . . ?
C25 P5 C29 C30 -73.3(9) . . . . ?
Sb5 P5 C29 C30 164.4(7) . . . . ?
C29 P5 C25 C26 79.5(12) . . . . ?
C27 P5 C25 C26 -38.6(13) . . . . ?
Sb5 P5 C25 C26 -157.3(11) . . . . ?
C29 P5 C27 C28 65.6(10) . . . . ?
C25 P5 C27 C28 -178.1(9) . . . . ?
Sb5 P5 C27 C28 -56.9(9) . . . . ?
C35 P6 C31 C32 -178.3(8) . . . . ?
C33 P6 C31 C32 -64.0(9) . . . . ?
Sb6 P6 C31 C32 57.0(8) . . . . ?
C35 P6 C33 C34 69.0(10) . . . . ?
C31 P6 C33 C34 -48.0(10) . . . . ?
Sb6 P6 C33 C34 -167.2(7) . . . . ?
C31 P6 C35 C36 -68.5(11) . . . . ?
C33 P6 C35 C36 174.5(10) . . . . ?
Sb6 P6 C35 C36 52.7(12) . . . . ?
C39 P7 C37 C38 177.0(7) . . . . ?
C41 P7 C37 C38 -66.8(8) . . . . ?
Sb7 P7 C37 C38 58.8(7) . . . . ?
C39 P7 C41 C42 71.5(9) . . . . ?
C37 P7 C41 C42 -43.4(9) . . . . ?
Sb7 P7 C41 C42 -168.4(7) . . . . ?
C37 P7 C39 C40 -60.6(8) . . . . ?
C41 P7 C39 C40 -177.1(7) . . . . ?
Sb7 P7 C39 C40 59.9(7) . . . . ?
C43 P8 C47 C48 -60.5(8) . . . . ?
C45 P8 C47 C48 -177.2(8) . . . . ?
Sb8 P8 C47 C48 57.8(8) . . . . ?
C43 P8 C45 C46 -170.3(8) . . . . ?
C47 P8 C45 C46 -53.2(9) . . . . ?
Sb8 P8 C45 C46 68.4(9) . . . . ?
C47 P8 C43 C44 -51.9(8) . . . . ?
C45 P8 C43 C44 65.5(8) . . . . ?
Sb8 P8 C43 C44 -170.0(6) . . . . ?
O2 S1 C49 F1 -179.5(9) . . . . ?
O1 S1 C49 F1 -57.5(10) . . . . ?
O3 S1 C49 F1 60.9(10) . . . . ?
O2 S1 C49 F2 -56.2(9) . . . . ?
O1 S1 C49 F2 65.7(9) . . . . ?
O3 S1 C49 F2 -175.9(8) . . . . ?
O2 S1 C49 F3 61.5(8) . . . . ?
O1 S1 C49 F3 -176.5(8) . . . . ?
O3 S1 C49 F3 -58.1(8) . . . . ?
O6 S2 C50 F6 173.4(9) . . . . ?
O5 S2 C50 F6 -67.2(10) . . . . ?
O4 S2 C50 F6 51.2(10) . . . . ?
O6 S2 C50 F5 -63.7(10) . . . . ?
O5 S2 C50 F5 55.7(10) . . . . ?
O4 S2 C50 F5 174.0(9) . . . . ?
O6 S2 C50 F4 52.3(9) . . . . ?
O5 S2 C50 F4 171.7(8) . . . . ?
O4 S2 C50 F4 -69.9(9) . . . . ?
O9 S3 C51 F7 -64.1(8) . . . . ?
O8 S3 C51 F7 175.6(7) . . . . ?
O7 S3 C51 F7 55.7(8) . . . . ?
O9 S3 C51 F8 175.7(8) . . . . ?
O8 S3 C51 F8 55.3(9) . . . . ?
O7 S3 C51 F8 -64.5(9) . . . . ?
O9 S3 C51 F9 54.9(9) . . . . ?
O8 S3 C51 F9 -65.4(9) . . . . ?
O7 S3 C51 F9 174.7(8) . . . . ?
O12 S4 C52 F10 -178.6(8) . . . . ?
O10 S4 C52 F10 61.6(9) . . . . ?
O11 S4 C52 F10 -57.5(9) . . . . ?
O12 S4 C52 F11 60.8(10) . . . . ?
O10 S4 C52 F11 -59.0(10) . . . . ?
O11 S4 C52 F11 -178.1(9) . . . . ?
O12 S4 C52 F12 -58.5(10) . . . . ?
O10 S4 C52 F12 -178.2(8) . . . . ?
O11 S4 C52 F12 62.6(10) . . . . ?
O14 S5 C53 F13 177.8(8) . . . . ?
O13 S5 C53 F13 -60.4(8) . . . . ?
O15 S5 C53 F13 58.5(8) . . . . ?
O14 S5 C53 F14 -62.5(9) . . . . ?
O13 S5 C53 F14 59.3(9) . . . . ?
O15 S5 C53 F14 178.2(8) . . . . ?
O14 S5 C53 F15 57.2(9) . . . . ?
O13 S5 C53 F15 179.0(7) . . . . ?
O15 S5 C53 F15 -62.1(8) . . . . ?
O24 S8 C56 F22 -56.7(8) . . . . ?
O22 S8 C56 F22 -177.5(7) . . . . ?
O23 S8 C56 F22 62.8(8) . . . . ?
O24 S8 C56 F24 -178.3(7) . . . . ?
O22 S8 C56 F24 60.9(8) . . . . ?
O23 S8 C56 F24 -58.9(8) . . . . ?
O24 S8 C56 F23 61.9(8) . . . . ?
O22 S8 C56 F23 -58.9(8) . . . . ?
O23 S8 C56 F23 -178.6(6) . . . . ?
O17 S6 C54 F16 66.7(10) . . . . ?
O18 S6 C54 F16 -55.5(10) . . . . ?
O16 S6 C54 F16 -174.3(9) . . . . ?
O17 S6 C54 F18 -54.1(12) . . . . ?
O18 S6 C54 F18 -176.3(10) . . . . ?
O16 S6 C54 F18 64.9(11) . . . . ?
O17 S6 C54 F17 -174.8(9) . . . . ?
O18 S6 C54 F17 63.1(11) . . . . ?
O16 S6 C54 F17 -55.7(11) . . . . ?
O19 S7 C55 F21 -64.3(11) . . . . ?
O21 S7 C55 F21 57.7(11) . . . . ?
O20 S7 C55 F21 176.9(10) . . . . ?
O19 S7 C55 F20 175.0(8) . . . . ?
O21 S7 C55 F20 -63.0(9) . . . . ?
O20 S7 C55 F20 56.2(9) . . . . ?
O19 S7 C55 F19 57.5(10) . . . . ?
O21 S7 C55 F19 179.5(9) . . . . ?
O20 S7 C55 F19 -61.3(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.390
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.220
####################################################################### 
# 
# 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_rf552
_database_code_depnum_ccdc_archive 'CCDC 1040083'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (nacnac)Sb(OTf)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H41 F6 N2 O6 S2 Sb'
_chemical_formula_weight         837.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3127(4)
_cell_length_b                   17.4575(6)
_cell_length_c                   17.0214(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.030(2)
_cell_angle_gamma                90.00
_cell_volume                     3658.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9397
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      29.97

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7590
_exptl_absorpt_correction_T_max  0.8197
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            138828
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         30.00
_reflns_number_total             10665
_reflns_number_gt                9120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+3.6229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10665
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.683543(8) 0.490121(6) 0.807517(6) 0.01103(3) Uani 1 1 d . . .
S2 S 0.75618(4) 0.50232(2) 1.01750(3) 0.01563(8) Uani 1 1 d . . .
S3 S 0.59053(4) 0.44085(3) 0.64147(3) 0.02221(10) Uani 1 1 d . . .
O3 O 0.81182(13) 0.43337(9) 1.03907(9) 0.0311(3) Uani 1 1 d . . .
N1 N 0.80371(11) 0.40738(8) 0.81497(8) 0.0127(3) Uani 1 1 d . . .
N2 N 0.80328(11) 0.57361(8) 0.80385(8) 0.0133(3) Uani 1 1 d . . .
C1 C 0.89561(13) 0.42106(10) 0.85664(10) 0.0136(3) Uani 1 1 d . . .
C2 C 0.93325(14) 0.49423(9) 0.87547(10) 0.0147(3) Uani 1 1 d . . .
H2 H 0.9907 0.4968 0.9134 0.018 Uiso 1 1 calc R . .
C3 C 0.89676(13) 0.56423(10) 0.84539(10) 0.0144(3) Uani 1 1 d . . .
C5 C 0.96521(15) 0.63342(10) 0.86266(12) 0.0213(4) Uani 1 1 d . . .
H5A H 0.9735 0.6634 0.8145 0.032 Uiso 1 1 calc R . .
H5B H 1.0369 0.6172 0.8823 0.032 Uiso 1 1 calc R . .
H5C H 0.9300 0.6649 0.9025 0.032 Uiso 1 1 calc R . .
C4 C 0.95989(15) 0.35386(10) 0.88758(12) 0.0214(4) Uani 1 1 d . . .
H4A H 0.9305 0.3375 0.9380 0.032 Uiso 1 1 calc R . .
H4B H 1.0361 0.3688 0.8949 0.032 Uiso 1 1 calc R . .
H4C H 0.9549 0.3115 0.8499 0.032 Uiso 1 1 calc R . .
C6 C 0.78495(13) 0.33350(9) 0.77730(10) 0.0140(3) Uani 1 1 d . . .
C11 C 0.83588(14) 0.31906(10) 0.70523(10) 0.0162(3) Uani 1 1 d . . .
C7 C 0.71635(14) 0.27986(10) 0.81285(11) 0.0170(3) Uani 1 1 d . . .
C10 C 0.81478(15) 0.24857(11) 0.66937(11) 0.0212(4) Uani 1 1 d . . .
H10 H 0.8468 0.2375 0.6203 0.025 Uiso 1 1 calc R . .
C9 C 0.74850(16) 0.19455(11) 0.70347(13) 0.0250(4) Uani 1 1 d . . .
H9 H 0.7362 0.1468 0.6781 0.030 Uiso 1 1 calc R . .
C15 C 0.91202(16) 0.37574(11) 0.66673(11) 0.0211(4) Uani 1 1 d . . .
H15 H 0.8934 0.4281 0.6861 0.025 Uiso 1 1 calc R . .
C8 C 0.70012(16) 0.20997(11) 0.77438(13) 0.0233(4) Uani 1 1 d . . .
H8 H 0.6550 0.1723 0.7974 0.028 Uiso 1 1 calc R . .
C12 C 0.66049(16) 0.29408(10) 0.89031(11) 0.0210(4) Uani 1 1 d . . .
H12 H 0.6757 0.3480 0.9070 0.025 Uiso 1 1 calc R . .
C14 C 0.53753(17) 0.28421(13) 0.88135(14) 0.0302(5) Uani 1 1 d . . .
H14A H 0.5101 0.3175 0.8391 0.045 Uiso 1 1 calc R . .
H14B H 0.5028 0.2980 0.9307 0.045 Uiso 1 1 calc R . .
H14C H 0.5208 0.2307 0.8685 0.045 Uiso 1 1 calc R . .
C16 C 1.03127(17) 0.36034(14) 0.68830(15) 0.0333(5) Uani 1 1 d . . .
H16A H 1.0421 0.3656 0.7452 0.050 Uiso 1 1 calc R . .
H16B H 1.0774 0.3973 0.6612 0.050 Uiso 1 1 calc R . .
H16C H 1.0506 0.3083 0.6723 0.050 Uiso 1 1 calc R . .
C13 C 0.7051(2) 0.23984(15) 0.95430(14) 0.0360(5) Uani 1 1 d . . .
H13A H 0.6900 0.1867 0.9392 0.054 Uiso 1 1 calc R . .
H13B H 0.6701 0.2511 1.0042 0.054 Uiso 1 1 calc R . .
H13C H 0.7837 0.2471 0.9603 0.054 Uiso 1 1 calc R . .
C17 C 0.8998(2) 0.37609(17) 0.57733(14) 0.0414(6) Uani 1 1 d . . .
H17A H 0.9249 0.3270 0.5564 0.062 Uiso 1 1 calc R . .
H17B H 0.9434 0.4178 0.5557 0.062 Uiso 1 1 calc R . .
H17C H 0.8233 0.3837 0.5626 0.062 Uiso 1 1 calc R . .
C23 C 0.82690(15) 0.65616(10) 0.68776(11) 0.0187(3) Uani 1 1 d . . .
C19 C 0.71655(14) 0.70148(10) 0.79763(11) 0.0171(3) Uani 1 1 d . . .
C18 C 0.78117(14) 0.64517(9) 0.76227(10) 0.0146(3) Uani 1 1 d . . .
C24 C 0.66459(15) 0.69182(10) 0.87751(11) 0.0198(4) Uani 1 1 d . . .
H24 H 0.6840 0.6399 0.8983 0.024 Uiso 1 1 calc R . .
C22 C 0.80798(16) 0.72632(11) 0.65050(11) 0.0218(4) Uani 1 1 d . . .
H22 H 0.8389 0.7355 0.6006 0.026 Uiso 1 1 calc R . .
C20 C 0.69943(16) 0.77019(11) 0.75680(12) 0.0225(4) Uani 1 1 d . . .
H20 H 0.6555 0.8089 0.7792 0.027 Uiso 1 1 calc R . .
C21 C 0.74543(16) 0.78260(11) 0.68438(12) 0.0241(4) Uani 1 1 d . . .
H21 H 0.7340 0.8299 0.6579 0.029 Uiso 1 1 calc R . .
C25 C 0.54048(16) 0.69683(12) 0.86947(13) 0.0273(4) Uani 1 1 d . . .
H25A H 0.5197 0.7484 0.8521 0.041 Uiso 1 1 calc R . .
H25B H 0.5079 0.6861 0.9204 0.041 Uiso 1 1 calc R . .
H25C H 0.5146 0.6592 0.8308 0.041 Uiso 1 1 calc R . .
C27 C 0.89551(19) 0.59666(11) 0.64638(12) 0.0284(4) Uani 1 1 d . . .
H27 H 0.8899 0.5475 0.6761 0.034 Uiso 1 1 calc R . .
C26 C 0.7062(2) 0.75213(14) 0.93638(14) 0.0344(5) Uani 1 1 d . . .
H26A H 0.7855 0.7490 0.9408 0.052 Uiso 1 1 calc R . .
H26B H 0.6745 0.7425 0.9879 0.052 Uiso 1 1 calc R . .
H26C H 0.6850 0.8033 0.9180 0.052 Uiso 1 1 calc R . .
C28 C 0.8532(2) 0.58244(16) 0.56204(14) 0.0442(6) Uani 1 1 d . . .
H28A H 0.7759 0.5692 0.5631 0.066 Uiso 1 1 calc R . .
H28B H 0.8938 0.5402 0.5387 0.066 Uiso 1 1 calc R . .
H28C H 0.8628 0.6289 0.5306 0.066 Uiso 1 1 calc R . .
C29 C 1.0157(2) 0.61967(16) 0.64489(16) 0.0422(6) Uani 1 1 d . . .
H29A H 1.0238 0.6658 0.6128 0.063 Uiso 1 1 calc R . .
H29B H 1.0582 0.5779 0.6224 0.063 Uiso 1 1 calc R . .
H29C H 1.0418 0.6300 0.6986 0.063 Uiso 1 1 calc R . .
C30 C 0.64225(17) 0.50827(11) 1.08434(12) 0.0237(4) Uani 1 1 d . . .
F2 F 0.67867(14) 0.51333(9) 1.15817(8) 0.0452(4) Uani 1 1 d . . .
F1 F 0.57998(12) 0.44686(8) 1.07854(9) 0.0432(4) Uani 1 1 d . . .
F3 F 0.58203(12) 0.56929(8) 1.06898(9) 0.0409(3) Uani 1 1 d . . .
O2 O 0.69690(10) 0.49676(7) 0.94159(7) 0.0163(2) Uani 1 1 d . . .
O1 O 0.81273(12) 0.57344(9) 1.02793(9) 0.0302(3) Uani 1 1 d . . .
O4 O 0.68785(11) 0.48103(8) 0.67893(7) 0.0187(3) Uani 1 1 d . . .
C31 C 0.5021(2) 0.52221(15) 0.62071(14) 0.0362(5) Uani 1 1 d . . .
F6 F 0.48559(14) 0.56151(9) 0.68735(9) 0.0522(5) Uani 1 1 d . . .
F4 F 0.40745(13) 0.49816(11) 0.59193(10) 0.0569(5) Uani 1 1 d . . .
F5 F 0.54665(15) 0.56994(9) 0.57002(9) 0.0522(4) Uani 1 1 d . . .
O5 O 0.53275(13) 0.39740(9) 0.69848(10) 0.0328(3) Uani 1 1 d . . .
O6 O 0.61435(14) 0.40759(10) 0.56787(9) 0.0382(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
Sb1 N1 2.0701(14) . ?
Sb1 N2 2.0749(14) . ?
Sb1 O4 2.1961(13) . ?
Sb1 O2 2.2880(13) . ?
S2 O3 1.4297(15) . ?
S2 O1 1.4330(15) . ?
S2 O2 1.4757(13) . ?
S2 C30 1.825(2) . ?
S3 O6 1.4162(15) . ?
S3 O5 1.4310(17) . ?
S3 O4 1.5190(14) . ?
S3 C31 1.821(2) . ?
N1 C1 1.346(2) . ?
N1 C6 1.457(2) . ?
N2 C3 1.350(2) . ?
N2 C18 1.459(2) . ?
C1 C2 1.394(2) . ?
C1 C4 1.505(2) . ?
C2 C3 1.396(2) . ?
C2 H2 0.9500 . ?
C3 C5 1.499(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C7 1.405(2) . ?
C6 C11 1.410(2) . ?
C11 C10 1.396(3) . ?
C11 C15 1.520(3) . ?
C7 C8 1.397(2) . ?
C7 C12 1.519(3) . ?
C10 C9 1.382(3) . ?
C10 H10 0.9500 . ?
C9 C8 1.382(3) . ?
C9 H9 0.9500 . ?
C15 C17 1.526(3) . ?
C15 C16 1.531(3) . ?
C15 H15 1.0000 . ?
C8 H8 0.9500 . ?
C12 C14 1.529(3) . ?
C12 C13 1.537(3) . ?
C12 H12 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 C22 1.397(3) . ?
C23 C18 1.410(2) . ?
C23 C27 1.520(3) . ?
C19 C20 1.400(2) . ?
C19 C18 1.407(2) . ?
C19 C24 1.522(3) . ?
C24 C25 1.534(3) . ?
C24 C26 1.535(3) . ?
C24 H24 1.0000 . ?
C22 C21 1.381(3) . ?
C22 H22 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C29 1.534(3) . ?
C27 C28 1.539(3) . ?
C27 H27 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 F1 1.321(2) . ?
C30 F3 1.321(2) . ?
C30 F2 1.330(2) . ?
C31 F4 1.324(3) . ?
C31 F5 1.326(3) . ?
C31 F6 1.344(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
N1 Sb1 N2 89.11(6) . . ?
N1 Sb1 O4 88.89(5) . . ?
N2 Sb1 O4 89.48(5) . . ?
N1 Sb1 O2 86.31(5) . . ?
N2 Sb1 O2 87.48(5) . . ?
O4 Sb1 O2 174.36(5) . . ?
O3 S2 O1 117.91(10) . . ?
O3 S2 O2 113.38(8) . . ?
O1 S2 O2 113.39(8) . . ?
O3 S2 C30 104.95(9) . . ?
O1 S2 C30 104.52(9) . . ?
O2 S2 C30 100.14(9) . . ?
O6 S3 O5 119.74(11) . . ?
O6 S3 O4 112.72(10) . . ?
O5 S3 O4 110.99(8) . . ?
O6 S3 C31 106.30(10) . . ?
O5 S3 C31 104.01(12) . . ?
O4 S3 C31 100.72(10) . . ?
C1 N1 C6 120.95(14) . . ?
C1 N1 Sb1 120.11(11) . . ?
C6 N1 Sb1 118.89(10) . . ?
C3 N2 C18 120.52(14) . . ?
C3 N2 Sb1 119.91(11) . . ?
C18 N2 Sb1 119.31(10) . . ?
N1 C1 C2 123.82(15) . . ?
N1 C1 C4 118.54(15) . . ?
C2 C1 C4 117.60(15) . . ?
C1 C2 C3 127.89(16) . . ?
C1 C2 H2 116.1 . . ?
C3 C2 H2 116.1 . . ?
N2 C3 C2 124.33(15) . . ?
N2 C3 C5 118.43(15) . . ?
C2 C3 C5 117.21(15) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C6 C11 122.38(16) . . ?
C7 C6 N1 119.49(15) . . ?
C11 C6 N1 118.13(15) . . ?
C10 C11 C6 117.11(17) . . ?
C10 C11 C15 119.78(17) . . ?
C6 C11 C15 123.11(16) . . ?
C8 C7 C6 117.52(17) . . ?
C8 C7 C12 119.10(17) . . ?
C6 C7 C12 123.38(16) . . ?
C9 C10 C11 121.64(18) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C9 C8 120.07(17) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C15 C17 112.47(17) . . ?
C11 C15 C16 112.25(16) . . ?
C17 C15 C16 108.45(18) . . ?
C11 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C9 C8 C7 121.26(18) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C12 C14 110.99(16) . . ?
C7 C12 C13 110.66(17) . . ?
C14 C12 C13 110.00(17) . . ?
C7 C12 H12 108.4 . . ?
C14 C12 H12 108.4 . . ?
C13 C12 H12 108.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C23 C18 117.49(17) . . ?
C22 C23 C27 118.58(17) . . ?
C18 C23 C27 123.92(16) . . ?
C20 C19 C18 117.87(17) . . ?
C20 C19 C24 118.43(17) . . ?
C18 C19 C24 123.70(15) . . ?
C19 C18 C23 121.86(16) . . ?
C19 C18 N2 119.53(15) . . ?
C23 C18 N2 118.61(15) . . ?
C19 C24 C25 110.36(16) . . ?
C19 C24 C26 111.50(17) . . ?
C25 C24 C26 109.83(17) . . ?
C19 C24 H24 108.4 . . ?
C25 C24 H24 108.4 . . ?
C26 C24 H24 108.4 . . ?
C21 C22 C23 121.60(18) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C21 C20 C19 121.08(18) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.07(17) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C27 C29 111.90(18) . . ?
C23 C27 C28 111.1(2) . . ?
C29 C27 C28 109.73(19) . . ?
C23 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F1 C30 F3 108.46(19) . . ?
F1 C30 F2 108.07(17) . . ?
F3 C30 F2 108.18(17) . . ?
F1 C30 S2 111.03(14) . . ?
F3 C30 S2 110.94(14) . . ?
F2 C30 S2 110.06(15) . . ?
S2 O2 Sb1 154.45(8) . . ?
S3 O4 Sb1 114.75(7) . . ?
F4 C31 F5 109.31(19) . . ?
F4 C31 F6 109.2(2) . . ?
F5 C31 F6 107.4(2) . . ?
F4 C31 S3 110.10(18) . . ?
F5 C31 S3 111.30(17) . . ?
F6 C31 S3 109.46(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
N2 Sb1 N1 C1 36.85(13) . . . . ?
O4 Sb1 N1 C1 126.35(13) . . . . ?
O2 Sb1 N1 C1 -50.68(13) . . . . ?
N2 Sb1 N1 C6 -145.71(13) . . . . ?
O4 Sb1 N1 C6 -56.21(12) . . . . ?
O2 Sb1 N1 C6 126.76(12) . . . . ?
N1 Sb1 N2 C3 -34.91(13) . . . . ?
O4 Sb1 N2 C3 -123.80(13) . . . . ?
O2 Sb1 N2 C3 51.44(13) . . . . ?
N1 Sb1 N2 C18 150.89(13) . . . . ?
O4 Sb1 N2 C18 61.99(13) . . . . ?
O2 Sb1 N2 C18 -122.76(13) . . . . ?
C6 N1 C1 C2 161.43(16) . . . . ?
Sb1 N1 C1 C2 -21.2(2) . . . . ?
C6 N1 C1 C4 -21.0(2) . . . . ?
Sb1 N1 C1 C4 156.43(13) . . . . ?
N1 C1 C2 C3 -11.8(3) . . . . ?
C4 C1 C2 C3 170.54(18) . . . . ?
C18 N2 C3 C2 -168.45(16) . . . . ?
Sb1 N2 C3 C2 17.4(2) . . . . ?
C18 N2 C3 C5 13.3(2) . . . . ?
Sb1 N2 C3 C5 -160.85(13) . . . . ?
C1 C2 C3 N2 13.9(3) . . . . ?
C1 C2 C3 C5 -167.78(18) . . . . ?
C1 N1 C6 C7 101.15(19) . . . . ?
Sb1 N1 C6 C7 -76.27(18) . . . . ?
C1 N1 C6 C11 -79.7(2) . . . . ?
Sb1 N1 C6 C11 102.88(15) . . . . ?
C7 C6 C11 C10 0.5(3) . . . . ?
N1 C6 C11 C10 -178.61(15) . . . . ?
C7 C6 C11 C15 -178.77(16) . . . . ?
N1 C6 C11 C15 2.1(2) . . . . ?
C11 C6 C7 C8 0.5(3) . . . . ?
N1 C6 C7 C8 179.58(16) . . . . ?
C11 C6 C7 C12 -179.92(16) . . . . ?
N1 C6 C7 C12 -0.8(3) . . . . ?
C6 C11 C10 C9 -1.1(3) . . . . ?
C15 C11 C10 C9 178.16(17) . . . . ?
C11 C10 C9 C8 0.8(3) . . . . ?
C10 C11 C15 C17 37.5(2) . . . . ?
C6 C11 C15 C17 -143.26(19) . . . . ?
C10 C11 C15 C16 -85.2(2) . . . . ?
C6 C11 C15 C16 94.1(2) . . . . ?
C10 C9 C8 C7 0.3(3) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C12 C7 C8 C9 179.50(18) . . . . ?
C8 C7 C12 C14 -56.3(2) . . . . ?
C6 C7 C12 C14 124.09(19) . . . . ?
C8 C7 C12 C13 66.1(2) . . . . ?
C6 C7 C12 C13 -113.5(2) . . . . ?
C20 C19 C18 C23 -0.7(3) . . . . ?
C24 C19 C18 C23 179.35(17) . . . . ?
C20 C19 C18 N2 178.39(16) . . . . ?
C24 C19 C18 N2 -1.6(3) . . . . ?
C22 C23 C18 C19 1.5(3) . . . . ?
C27 C23 C18 C19 -178.84(18) . . . . ?
C22 C23 C18 N2 -177.58(16) . . . . ?
C27 C23 C18 N2 2.0(3) . . . . ?
C3 N2 C18 C19 -97.2(2) . . . . ?
Sb1 N2 C18 C19 76.98(18) . . . . ?
C3 N2 C18 C23 81.9(2) . . . . ?
Sb1 N2 C18 C23 -103.89(16) . . . . ?
C20 C19 C24 C25 61.0(2) . . . . ?
C18 C19 C24 C25 -119.04(19) . . . . ?
C20 C19 C24 C26 -61.3(2) . . . . ?
C18 C19 C24 C26 118.6(2) . . . . ?
C18 C23 C22 C21 -1.1(3) . . . . ?
C27 C23 C22 C21 179.29(19) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C24 C19 C20 C21 179.34(18) . . . . ?
C23 C22 C21 C20 -0.2(3) . . . . ?
C19 C20 C21 C22 1.1(3) . . . . ?
C22 C23 C27 C29 71.2(2) . . . . ?
C18 C23 C27 C29 -108.4(2) . . . . ?
C22 C23 C27 C28 -51.9(2) . . . . ?
C18 C23 C27 C28 128.5(2) . . . . ?
O3 S2 C30 F1 -57.70(17) . . . . ?
O1 S2 C30 F1 177.58(15) . . . . ?
O2 S2 C30 F1 60.01(16) . . . . ?
O3 S2 C30 F3 -178.39(15) . . . . ?
O1 S2 C30 F3 56.89(17) . . . . ?
O2 S2 C30 F3 -60.68(16) . . . . ?
O3 S2 C30 F2 61.92(16) . . . . ?
O1 S2 C30 F2 -62.80(16) . . . . ?
O2 S2 C30 F2 179.62(14) . . . . ?
O3 S2 O2 Sb1 -72.5(2) . . . . ?
O1 S2 O2 Sb1 65.4(2) . . . . ?
C30 S2 O2 Sb1 176.21(17) . . . . ?
N1 Sb1 O2 S2 47.36(18) . . . . ?
N2 Sb1 O2 S2 -41.91(18) . . . . ?
O4 Sb1 O2 S2 15.5(6) . . . . ?
O6 S3 O4 Sb1 -154.92(9) . . . . ?
O5 S3 O4 Sb1 -17.47(11) . . . . ?
C31 S3 O4 Sb1 92.19(10) . . . . ?
N1 Sb1 O4 S3 107.25(8) . . . . ?
N2 Sb1 O4 S3 -163.63(8) . . . . ?
O2 Sb1 O4 S3 139.0(4) . . . . ?
O6 S3 C31 F4 66.5(2) . . . . ?
O5 S3 C31 F4 -60.74(19) . . . . ?
O4 S3 C31 F4 -175.76(17) . . . . ?
O6 S3 C31 F5 -54.8(2) . . . . ?
O5 S3 C31 F5 177.89(16) . . . . ?
O4 S3 C31 F5 62.87(18) . . . . ?
O6 S3 C31 F6 -173.40(19) . . . . ?
O5 S3 C31 F6 59.3(2) . . . . ?
O4 S3 C31 F6 -55.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_vic1415
_database_code_depnum_ccdc_archive 'CCDC 1040084'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2014-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        '[FPMe3][OTf]'
_chemical_formula_moiety         
'2(C1.5 H4.5 F0.5 P0.5), 2(C0.5 F1.5 O1.5 S0.5)'
_chemical_formula_sum            'C4 H9 F4 O3 P S'
_chemical_formula_weight         244.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.2147(7)
_cell_length_b                   8.6511(6)
_cell_length_c                   11.0323(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.5503(8)
_cell_angle_gamma                90
_cell_volume                     971.83(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.275
_cell_measurement_theta_min      2.354
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.8474
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.208
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.852
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2353
_reflns_number_total             2533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+0.3870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.38653(5) 0.2500 0.69967(4) 0.02476(12) Uani 1 2 d S T P . .
F1 F 0.24854(12) 0.2500 0.74908(12) 0.0365(3) Uani 1 2 d S T P . .
C1 C 0.3570(3) 0.2500 0.54059(19) 0.0407(5) Uani 1 2 d S T P . .
H1A H 0.438(3) 0.2500 0.502(3) 0.050(8) Uiso 1 2 d S T P . .
H1B H 0.314(2) 0.340(3) 0.519(2) 0.063(7) Uiso 1 1 d . . . . .
C2 C 0.46538(16) 0.41886(19) 0.75522(15) 0.0358(3) Uani 1 1 d . . . . .
H2A H 0.545(2) 0.422(3) 0.7274(19) 0.052(6) Uiso 1 1 d . . . . .
H2B H 0.474(2) 0.422(3) 0.838(2) 0.058(6) Uiso 1 1 d . . . . .
H2C H 0.420(2) 0.505(3) 0.7255(18) 0.047(5) Uiso 1 1 d . . . . .
P2 P -0.17786(5) 0.2500 0.09210(5) 0.03087(13) Uani 1 2 d S T P . .
F2 F -0.32559(14) 0.2500 0.11661(16) 0.0554(4) Uani 1 2 d S T P . .
C3 C -0.1748(3) 0.2500 -0.0670(2) 0.0430(5) Uani 1 2 d S T P . .
H3A H -0.095(3) 0.2500 -0.078(3) 0.053(9) Uiso 1 2 d S T P . .
H3B H -0.218(3) 0.168(3) -0.092(3) 0.096(10) Uiso 1 1 d . . . . .
C4 C -0.10873(17) 0.41809(19) 0.16012(16) 0.0379(3) Uani 1 1 d . . . . .
H4A H -0.020(2) 0.418(3) 0.1501(19) 0.052(6) Uiso 1 1 d . . . . .
H4B H -0.128(3) 0.415(3) 0.243(3) 0.087(9) Uiso 1 1 d . . . . .
H4C H -0.148(2) 0.502(3) 0.121(2) 0.058(6) Uiso 1 1 d . . . . .
S1 S 0.27213(5) 0.2500 0.05558(4) 0.02707(13) Uani 1 2 d S T P . .
F11 F 0.41164(13) 0.2500 0.26511(11) 0.0379(3) Uani 1 2 d S T P . .
F12 F 0.23045(11) 0.37439(14) 0.26497(9) 0.0532(3) Uani 1 1 d . . . . .
O11 O 0.13178(15) 0.2500 0.02635(14) 0.0395(4) Uani 1 2 d S T P . .
O12 O 0.33702(12) 0.39048(15) 0.02519(10) 0.0447(3) Uani 1 1 d . . . . .
C10 C 0.2866(2) 0.2500 0.22155(18) 0.0319(4) Uani 1 2 d S T P . .
S2 S -0.24137(5) 0.2500 0.49680(5) 0.03408(14) Uani 1 2 d S T P . .
F21 F 0.01086(18) 0.2500 0.4783(2) 0.0862(7) Uani 1 2 d S T P . .
F22 F -0.04767(16) 0.3727(2) 0.63087(18) 0.1009(6) Uani 1 1 d . . . . .
O21 O -0.3158(2) 0.2500 0.6004(2) 0.0800(8) Uani 1 2 d S T P . .
O22 O -0.24879(17) 0.3880(2) 0.42631(18) 0.0792(5) Uani 1 1 d . . . . .
C20 C -0.0733(2) 0.2500 0.5629(2) 0.0449(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F1 1.5511(12) . ?
P1 C1 1.757(2) . ?
P1 C2 1.7550(16) . ?
P1 C2 1.7549(15) 4_565 ?
C1 H1A 0.96(3) . ?
C1 H1B 0.92(2) . ?
C2 H2A 0.90(2) . ?
C2 H2B 0.92(2) . ?
C2 H2C 0.92(2) . ?
P2 F2 1.5540(14) . ?
P2 C3 1.758(3) . ?
P2 C4 1.7585(16) 4_565 ?
P2 C4 1.7585(16) . ?
C3 H3A 0.83(3) . ?
C3 H3B 0.87(3) . ?
C4 H4A 0.92(2) . ?
C4 H4B 0.95(3) . ?
C4 H4C 0.92(2) . ?
S1 O11 1.4443(16) . ?
S1 O12 1.4367(11) . ?
S1 O12 1.4367(11) 4_565 ?
S1 C10 1.825(2) . ?
F11 C10 1.328(2) . ?
F12 C10 1.3268(15) . ?
C10 F12 1.3268(15) 4_565 ?
S2 O21 1.422(2) . ?
S2 O22 1.4235(16) . ?
S2 O22 1.4235(16) 4_565 ?
S2 C20 1.811(3) . ?
F21 C20 1.318(3) . ?
F22 C20 1.314(2) . ?
C20 F22 1.314(2) 4_565 ?

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
F1 P1 C1 105.21(10) . . ?
F1 P1 C2 106.38(6) . . ?
F1 P1 C2 106.38(6) . 4_565 ?
C2 P1 C1 112.73(7) 4_565 . ?
C2 P1 C1 112.73(7) . . ?
C2 P1 C2 112.69(12) 4_565 . ?
P1 C1 H1A 110.7(19) . . ?
P1 C1 H1B 107.8(15) . . ?
H1A C1 H1B 107.3(17) . . ?
P1 C2 H2A 108.1(15) . . ?
P1 C2 H2B 112.3(15) . . ?
P1 C2 H2C 110.1(13) . . ?
H2A C2 H2B 109.0(18) . . ?
H2A C2 H2C 107.6(19) . . ?
H2B C2 H2C 109.7(18) . . ?
F2 P2 C3 105.57(12) . . ?
F2 P2 C4 106.76(7) . . ?
F2 P2 C4 106.76(7) . 4_565 ?
C3 P2 C4 112.81(7) . . ?
C3 P2 C4 112.81(7) . 4_565 ?
C4 P2 C4 111.57(11) 4_565 . ?
P2 C3 H3A 104(2) . . ?
P2 C3 H3B 105.7(19) . . ?
H3A C3 H3B 115(2) . . ?
P2 C4 H4A 108.4(14) . . ?
P2 C4 H4B 106.4(18) . . ?
P2 C4 H4C 108.1(14) . . ?
H4A C4 H4B 113(2) . . ?
H4A C4 H4C 109.7(19) . . ?
H4B C4 H4C 111(2) . . ?
O11 S1 C10 102.95(9) . . ?
O12 S1 O11 114.58(6) . . ?
O12 S1 O11 114.59(6) 4_565 . ?
O12 S1 O12 115.55(11) 4_565 . ?
O12 S1 C10 103.41(6) . . ?
O12 S1 C10 103.41(6) 4_565 . ?
F11 C10 S1 111.24(14) . . ?
F12 C10 S1 111.05(10) 4_565 . ?
F12 C10 S1 111.05(10) . . ?
F12 C10 F11 107.48(12) . . ?
F12 C10 F11 107.48(12) 4_565 . ?
F12 C10 F12 108.39(18) 4_565 . ?
O21 S2 O22 115.49(10) . . ?
O21 S2 O22 115.50(10) . 4_565 ?
O21 S2 C20 103.10(14) . . ?
O22 S2 O22 113.99(18) . 4_565 ?
O22 S2 C20 103.15(9) 4_565 . ?
O22 S2 C20 103.16(9) . . ?
F21 C20 S2 111.44(19) . . ?
F22 C20 S2 111.68(14) . . ?
F22 C20 S2 111.68(14) 4_565 . ?
F22 C20 F21 107.00(17) 4_565 . ?
F22 C20 F21 107.00(17) . . ?
F22 C20 F22 107.8(3) 4_565 . ?

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
O11 S1 C10 F11 180.0 . . . . ?
O11 S1 C10 F12 -60.34(12) . . . . ?
O11 S1 C10 F12 60.35(12) . . . 4_565 ?
O12 S1 C10 F11 60.42(6) 4_565 . . . ?
O12 S1 C10 F11 -60.42(6) . . . . ?
O12 S1 C10 F12 -59.24(15) 4_565 . . 4_565 ?
O12 S1 C10 F12 59.24(15) . . . . ?
O12 S1 C10 F12 179.93(12) . . . 4_565 ?
O12 S1 C10 F12 -179.93(12) 4_565 . . . ?
O21 S2 C20 F21 180.000(0) . . . . ?
O21 S2 C20 F22 -60.39(17) . . . . ?
O21 S2 C20 F22 60.39(17) . . . 4_565 ?
O22 S2 C20 F21 59.45(9) 4_565 . . . ?
O22 S2 C20 F21 -59.45(9) . . . . ?
O22 S2 C20 F22 -179.07(19) . . . 4_565 ?
O22 S2 C20 F22 60.2(2) . . . . ?
O22 S2 C20 F22 -60.2(2) 4_565 . . 4_565 ?
O22 S2 C20 F22 179.07(19) 4_565 . . . ?

_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_vic1458
_database_code_depnum_ccdc_archive 'CCDC 1040085'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2014-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Et3PPEt3][OTf]2'
_chemical_formula_moiety         '2(C F3 O3 S), C12 H30 P2'
_chemical_formula_sum            'C14 H30 F6 O6 P2 S2'
_chemical_formula_weight         534.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.4271(9)
_cell_length_b                   11.8532(8)
_cell_length_c                   15.7504(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.9930(10)
_cell_angle_gamma                90
_cell_volume                     2340.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8524
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/4 (Sheldrick 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11526
_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         26.381
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3709
_reflns_number_total             4792
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.030
_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)+(0.0473P)²+0.6447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S19 S 0.24415(4) 0.41378(5) -0.05364(3) 0.02738(14) Uani 1 1 d . . . . .
P2 P 0.53984(4) 0.40454(5) 0.25508(3) 0.02109(14) Uani 1 1 d . . . . .
S27 S 0.76774(4) 0.56940(5) 0.56684(4) 0.02646(14) Uani 1 1 d . . . . .
P1 P 0.44021(4) 0.55727(5) 0.24422(3) 0.02258(14) Uani 1 1 d . . . . .
F26 F 0.86813(12) 0.40988(13) 0.51286(10) 0.0528(4) Uani 1 1 d . . . . .
O29 O 0.68119(12) 0.49147(14) 0.55244(11) 0.0364(4) Uani 1 1 d . . . . .
O22 O 0.33764(12) 0.47876(14) -0.04447(11) 0.0399(4) Uani 1 1 d . . . . .
O28 O 0.79767(13) 0.63078(14) 0.65119(10) 0.0382(4) Uani 1 1 d . . . . .
O20 O 0.20672(12) 0.34335(14) -0.13308(10) 0.0373(4) Uani 1 1 d . . . . .
O30 O 0.76258(14) 0.63462(14) 0.48885(11) 0.0429(4) Uani 1 1 d . . . . .
F18 F 0.04727(12) 0.47609(16) -0.08549(14) 0.0737(6) Uani 1 1 d . . . . .
F17 F 0.16205(14) 0.59594(15) -0.01161(12) 0.0703(5) Uani 1 1 d . . . . .
O21 O 0.24505(15) 0.36228(16) 0.02903(11) 0.0479(5) Uani 1 1 d . . . . .
F16 F 0.12805(15) 0.57578(16) -0.15317(12) 0.0749(6) Uani 1 1 d . . . . .
F24 F 0.96958(12) 0.53553(16) 0.59455(15) 0.0775(6) Uani 1 1 d . . . . .
F25 F 0.90202(15) 0.41147(17) 0.65509(12) 0.0782(6) Uani 1 1 d . . . . .
C13 C 0.67417(16) 0.4267(2) 0.33254(15) 0.0258(5) Uani 1 1 d . . . . .
C11 C 0.48106(17) 0.29273(19) 0.29976(15) 0.0266(5) Uani 1 1 d . . . . .
C5 C 0.43962(18) 0.6432(2) 0.14960(15) 0.0291(5) Uani 1 1 d . . . . .
C3 C 0.30795(17) 0.5025(2) 0.22062(17) 0.0289(5) Uani 1 1 d . . . . .
C9 C 0.53307(17) 0.3692(2) 0.14223(14) 0.0271(5) Uani 1 1 d . . . . .
C12 C 0.49274(19) 0.3077(2) 0.39885(16) 0.0321(5) Uani 1 1 d . . . . .
C6 C 0.5431(2) 0.7030(2) 0.1593(2) 0.0418(6) Uani 1 1 d . . . . .
C7 C 0.49453(19) 0.6309(2) 0.35137(15) 0.0301(5) Uani 1 1 d . . . . .
C14 C 0.74161(19) 0.5061(2) 0.29955(18) 0.0359(6) Uani 1 1 d . . . . .
C23 C 0.88239(17) 0.4769(2) 0.58330(15) 0.0355(6) Uani 1 1 d . . . . .
C10 C 0.6065(2) 0.2706(2) 0.14191(18) 0.0356(6) Uani 1 1 d . . . . .
C8 C 0.4336(2) 0.7374(2) 0.35668(18) 0.0378(6) Uani 1 1 d . . . . .
C15 C 0.14010(19) 0.5204(2) -0.07738(17) 0.0392(6) Uani 1 1 d . . . . .
C4 C 0.2222(2) 0.5924(3) 0.2041(2) 0.0418(6) Uani 1 1 d . . . . .
H3A H 0.3120(18) 0.455(2) 0.2669(16) 0.033(7) Uiso 1 1 d . . . . .
H4A H 0.230(2) 0.631(3) 0.260(2) 0.073(10) Uiso 1 1 d . . . . .
H8A H 0.421(2) 0.782(2) 0.3093(18) 0.043(8) Uiso 1 1 d . . . . .
H8B H 0.367(2) 0.723(2) 0.3618(18) 0.056(9) Uiso 1 1 d . . . . .
H14A H 0.721(2) 0.582(2) 0.2986(17) 0.051(8) Uiso 1 1 d . . . . .
H14B H 0.7413(19) 0.484(2) 0.2391(18) 0.045(7) Uiso 1 1 d . . . . .
H13A H 0.6984(17) 0.350(2) 0.3404(14) 0.032(6) Uiso 1 1 d . . . . .
H5A H 0.3840(18) 0.698(2) 0.1460(15) 0.034(6) Uiso 1 1 d . . . . .
H7A H 0.568(2) 0.645(2) 0.3623(17) 0.050(8) Uiso 1 1 d . . . . .
H6A H 0.566(2) 0.752(2) 0.2127(18) 0.049(8) Uiso 1 1 d . . . . .
H6B H 0.533(2) 0.750(2) 0.1115(18) 0.049(8) Uiso 1 1 d . . . . .
H4B H 0.158(2) 0.559(2) 0.1830(18) 0.049(8) Uiso 1 1 d . . . . .
H8C H 0.4749(19) 0.777(2) 0.4112(16) 0.039(7) Uiso 1 1 d . . . . .
H3B H 0.2922(19) 0.455(2) 0.1684(17) 0.041(7) Uiso 1 1 d . . . . .
H11A H 0.5175(17) 0.2288(19) 0.2920(14) 0.029(6) Uiso 1 1 d . . . . .
H4C H 0.226(2) 0.649(3) 0.1612(19) 0.061(9) Uiso 1 1 d . . . . .
H5B H 0.4148(19) 0.596(2) 0.0966(16) 0.042(7) Uiso 1 1 d . . . . .
H11B H 0.4090(18) 0.2852(19) 0.2601(14) 0.031(6) Uiso 1 1 d . . . . .
H10A H 0.674(2) 0.291(2) 0.1699(18) 0.054(8) Uiso 1 1 d . . . . .
H12A H 0.455(2) 0.378(2) 0.4085(16) 0.044(7) Uiso 1 1 d . . . . .
H12B H 0.462(2) 0.247(2) 0.4170(16) 0.043(7) Uiso 1 1 d . . . . .
H13B H 0.6655(17) 0.4493(19) 0.3868(16) 0.032(6) Uiso 1 1 d . . . . .
H12C H 0.568(2) 0.312(2) 0.4420(17) 0.056(8) Uiso 1 1 d . . . . .
H10B H 0.591(2) 0.206(2) 0.1659(17) 0.049(8) Uiso 1 1 d . . . . .
H6C H 0.601(2) 0.650(3) 0.1631(19) 0.064(9) Uiso 1 1 d . . . . .
H10C H 0.599(2) 0.256(2) 0.080(2) 0.061(9) Uiso 1 1 d . . . . .
H9A H 0.5524(18) 0.434(2) 0.1167(15) 0.032(6) Uiso 1 1 d . . . . .
H7B H 0.494(2) 0.577(2) 0.3961(19) 0.055(8) Uiso 1 1 d . . . . .
H14C H 0.813(2) 0.497(2) 0.3389(17) 0.047(7) Uiso 1 1 d . . . . .
H9B H 0.4577(19) 0.3517(19) 0.1054(15) 0.035(6) 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
S19 O22 1.4352(16) . ?
S19 O20 1.4368(15) . ?
S19 O21 1.4341(17) . ?
S19 C15 1.820(2) . ?
P2 P1 2.2209(8) . ?
P2 C13 1.798(2) . ?
P2 C11 1.809(2) . ?
P2 C9 1.796(2) . ?
S27 O29 1.4375(16) . ?
S27 O28 1.4399(16) . ?
S27 O30 1.4319(17) . ?
S27 C23 1.831(2) . ?
P1 C5 1.802(2) . ?
P1 C3 1.800(2) . ?
P1 C7 1.806(2) . ?
F26 C23 1.321(3) . ?
F18 C15 1.316(3) . ?
F17 C15 1.320(3) . ?
F16 C15 1.321(3) . ?
F24 C23 1.318(3) . ?
F25 C23 1.317(3) . ?
C13 C14 1.520(3) . ?
C13 H13A 0.96(2) . ?
C13 H13B 0.94(2) . ?
C11 C12 1.522(3) . ?
C11 H11A 0.93(2) . ?
C11 H11B 0.95(2) . ?
C5 C6 1.518(3) . ?
C5 H5A 0.97(2) . ?
C5 H5B 0.96(2) . ?
C3 C4 1.521(3) . ?
C3 H3A 0.91(2) . ?
C3 H3B 0.96(2) . ?
C9 C10 1.530(3) . ?
C9 H9A 0.95(2) . ?
C9 H9B 0.99(2) . ?
C12 H12A 1.02(3) . ?
C12 H12B 0.92(3) . ?
C12 H12C 1.00(3) . ?
C6 H6A 0.98(3) . ?
C6 H6B 0.90(3) . ?
C6 H6C 0.99(3) . ?
C7 C8 1.523(3) . ?
C7 H7A 0.96(3) . ?
C7 H7B 0.95(3) . ?
C14 H14A 0.94(3) . ?
C14 H14B 0.99(3) . ?
C14 H14C 0.94(3) . ?
C10 H10A 0.89(3) . ?
C10 H10B 0.91(3) . ?
C10 H10C 0.96(3) . ?
C8 H8A 0.88(3) . ?
C8 H8B 0.94(3) . ?
C8 H8C 0.96(2) . ?
C4 H4A 0.96(3) . ?
C4 H4B 0.89(3) . ?
C4 H4C 0.97(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
O22 S19 O20 114.83(10) . . ?
O22 S19 C15 103.14(11) . . ?
O20 S19 C15 102.77(10) . . ?
O21 S19 O22 114.48(11) . . ?
O21 S19 O20 115.46(11) . . ?
O21 S19 C15 103.78(11) . . ?
C13 P2 P1 111.29(8) . . ?
C13 P2 C11 108.33(10) . . ?
C11 P2 P1 107.01(8) . . ?
C9 P2 P1 107.34(8) . . ?
C9 P2 C13 112.84(11) . . ?
C9 P2 C11 109.87(11) . . ?
O29 S27 O28 114.38(10) . . ?
O29 S27 C23 103.21(11) . . ?
O28 S27 C23 103.26(10) . . ?
O30 S27 O29 115.06(10) . . ?
O30 S27 O28 115.50(10) . . ?
O30 S27 C23 102.99(11) . . ?
C5 P1 P2 110.38(8) . . ?
C5 P1 C7 112.36(11) . . ?
C3 P1 P2 104.15(8) . . ?
C3 P1 C5 108.73(11) . . ?
C3 P1 C7 113.92(12) . . ?
C7 P1 P2 106.95(8) . . ?
P2 C13 H13A 99.1(13) . . ?
P2 C13 H13B 103.7(13) . . ?
C14 C13 P2 115.72(16) . . ?
C14 C13 H13A 114.6(13) . . ?
C14 C13 H13B 114.6(14) . . ?
H13A C13 H13B 107.4(19) . . ?
P2 C11 H11A 102.9(14) . . ?
P2 C11 H11B 107.2(13) . . ?
C12 C11 P2 114.48(16) . . ?
C12 C11 H11A 111.2(13) . . ?
C12 C11 H11B 113.1(13) . . ?
H11A C11 H11B 107.2(18) . . ?
P1 C5 H5A 101.5(13) . . ?
P1 C5 H5B 106.9(15) . . ?
C6 C5 P1 116.62(17) . . ?
C6 C5 H5A 110.6(13) . . ?
C6 C5 H5B 112.2(14) . . ?
H5A C5 H5B 108.2(19) . . ?
P1 C3 H3A 106.7(14) . . ?
P1 C3 H3B 106.8(15) . . ?
C4 C3 P1 114.41(18) . . ?
C4 C3 H3A 113.3(15) . . ?
C4 C3 H3B 110.2(15) . . ?
H3A C3 H3B 105(2) . . ?
P2 C9 H9A 107.9(14) . . ?
P2 C9 H9B 107.9(13) . . ?
C10 C9 P2 112.14(16) . . ?
C10 C9 H9A 110.1(14) . . ?
C10 C9 H9B 111.1(13) . . ?
H9A C9 H9B 107.4(18) . . ?
C11 C12 H12A 112.0(14) . . ?
C11 C12 H12B 109.4(15) . . ?
C11 C12 H12C 114.2(15) . . ?
H12A C12 H12B 107(2) . . ?
H12A C12 H12C 107(2) . . ?
H12B C12 H12C 107(2) . . ?
C5 C6 H6A 111.3(16) . . ?
C5 C6 H6B 110.4(17) . . ?
C5 C6 H6C 112.2(17) . . ?
H6A C6 H6B 105(2) . . ?
H6A C6 H6C 109(2) . . ?
H6B C6 H6C 109(2) . . ?
P1 C7 H7A 107.3(15) . . ?
P1 C7 H7B 105.2(17) . . ?
C8 C7 P1 114.02(16) . . ?
C8 C7 H7A 112.8(16) . . ?
C8 C7 H7B 111.5(17) . . ?
H7A C7 H7B 105(2) . . ?
C13 C14 H14A 112.6(17) . . ?
C13 C14 H14B 111.7(15) . . ?
C13 C14 H14C 107.1(16) . . ?
H14A C14 H14B 110(2) . . ?
H14A C14 H14C 110(2) . . ?
H14B C14 H14C 105(2) . . ?
F26 C23 S27 112.30(15) . . ?
F24 C23 S27 111.36(18) . . ?
F24 C23 F26 106.5(2) . . ?
F25 C23 S27 111.93(17) . . ?
F25 C23 F26 106.9(2) . . ?
F25 C23 F24 107.5(2) . . ?
C9 C10 H10A 109.8(18) . . ?
C9 C10 H10B 113.5(17) . . ?
C9 C10 H10C 108.1(17) . . ?
H10A C10 H10B 112(2) . . ?
H10A C10 H10C 105(2) . . ?
H10B C10 H10C 108(2) . . ?
C7 C8 H8A 112.9(17) . . ?
C7 C8 H8B 113.4(18) . . ?
C7 C8 H8C 107.6(14) . . ?
H8A C8 H8B 107(2) . . ?
H8A C8 H8C 110(2) . . ?
H8B C8 H8C 106(2) . . ?
F18 C15 S19 111.93(18) . . ?
F18 C15 F17 106.5(2) . . ?
F18 C15 F16 107.8(2) . . ?
F17 C15 S19 111.74(17) . . ?
F17 C15 F16 107.0(2) . . ?
F16 C15 S19 111.55(17) . . ?
C3 C4 H4A 110.2(18) . . ?
C3 C4 H4B 108.9(17) . . ?
C3 C4 H4C 112.2(17) . . ?
H4A C4 H4B 109(2) . . ?
H4A C4 H4C 107(3) . . ?
H4B C4 H4C 110(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 P1 C5 C6 -69.9(2) . . . . ?
P2 P1 C3 C4 -176.32(18) . . . . ?
P2 P1 C7 C8 -178.63(18) . . . . ?
P1 P2 C13 C14 -71.1(2) . . . . ?
P1 P2 C11 C12 -69.88(17) . . . . ?
P1 P2 C9 C10 175.20(16) . . . . ?
O29 S27 C23 F26 58.47(19) . . . . ?
O29 S27 C23 F24 177.84(17) . . . . ?
O29 S27 C23 F25 -61.8(2) . . . . ?
O22 S19 C15 F18 -178.17(18) . . . . ?
O22 S19 C15 F17 -58.8(2) . . . . ?
O22 S19 C15 F16 60.9(2) . . . . ?
O28 S27 C23 F26 177.88(17) . . . . ?
O28 S27 C23 F24 -62.76(19) . . . . ?
O28 S27 C23 F25 57.6(2) . . . . ?
O20 S19 C15 F18 62.2(2) . . . . ?
O20 S19 C15 F17 -178.48(18) . . . . ?
O20 S19 C15 F16 -58.7(2) . . . . ?
O30 S27 C23 F26 -61.58(19) . . . . ?
O30 S27 C23 F24 57.8(2) . . . . ?
O30 S27 C23 F25 178.12(18) . . . . ?
O21 S19 C15 F18 -58.5(2) . . . . ?
O21 S19 C15 F17 60.9(2) . . . . ?
O21 S19 C15 F16 -179.36(18) . . . . ?
C13 P2 C11 C12 50.2(2) . . . . ?
C13 P2 C9 C10 52.2(2) . . . . ?
C11 P2 C13 C14 171.55(19) . . . . ?
C11 P2 C9 C10 -68.8(2) . . . . ?
C5 P1 C3 C4 -58.6(2) . . . . ?
C5 P1 C7 C8 60.1(2) . . . . ?
C3 P1 C5 C6 176.40(19) . . . . ?
C3 P1 C7 C8 -64.1(2) . . . . ?
C9 P2 C13 C14 49.7(2) . . . . ?
C9 P2 C11 C12 173.89(16) . . . . ?
C7 P1 C5 C6 49.3(2) . . . . ?
C7 P1 C3 C4 67.5(2) . . . . ?

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