# 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. 
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data_vic1520
_database_code_depnum_ccdc_archive 'CCDC 1410568'
_audit_update_record             
;
2015-07-05 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Bi F6 N4 O6 S2, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C25 H19 Bi F9 N5 O9 S3'
_chemical_formula_weight         1009.61

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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3667(13)
_cell_length_b                   13.6119(19)
_cell_length_c                   13.6823(19)
_cell_angle_alpha                77.1774(15)
_cell_angle_beta                 87.8299(16)
_cell_angle_gamma                79.1523(16)
_cell_volume                     1670.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6872
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.52

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    5.573
_shelx_estimated_absorpt_T_min   0.387
_shelx_estimated_absorpt_T_max   0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3554
_exptl_absorpt_correction_T_max  0.6292
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39598
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.526
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8002
_reflns_number_gt                6625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8002
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi 0.15250(3) 0.11116(2) 0.14953(2) 0.02128(11) Uani 1 1 d . . . . .
S1 S 0.0415(2) 0.12418(14) -0.08333(13) 0.0241(4) Uani 1 1 d . . . . .
S2 S 0.34599(19) -0.08596(15) 0.32838(14) 0.0264(4) Uani 1 1 d . . . . .
F1 F 0.1140(7) 0.1926(5) -0.2666(4) 0.0551(16) Uani 1 1 d . . . . .
F2 F -0.0711(6) 0.2871(4) -0.2147(5) 0.0488(14) Uani 1 1 d . . . . .
F3 F 0.1413(6) 0.2889(4) -0.1649(5) 0.0497(14) Uani 1 1 d . . . . .
F4 F 0.4424(9) -0.2768(5) 0.4095(5) 0.071(2) Uani 1 1 d . . . . .
F5 F 0.5647(7) -0.2175(6) 0.2848(6) 0.074(2) Uani 1 1 d . . . . .
F6 F 0.3569(7) -0.2535(5) 0.2636(5) 0.0625(18) Uani 1 1 d . . . . .
O1 O -0.0248(6) 0.1741(6) -0.0033(4) 0.0405(15) Uani 1 1 d . . . . .
O2 O 0.1898(6) 0.0720(5) -0.0592(4) 0.0328(12) Uani 1 1 d . . . . .
O3 O -0.0520(6) 0.0688(5) -0.1207(4) 0.0346(13) Uani 1 1 d . . . . .
O4 O 0.3639(6) -0.0257(5) 0.2269(4) 0.0366(13) Uani 1 1 d . . . . .
O5 O 0.1962(6) -0.0912(6) 0.3511(5) 0.0408(15) Uani 1 1 d . . . . .
O6 O 0.4298(7) -0.0631(5) 0.4036(5) 0.0421(15) Uani 1 1 d . . . . .
N1 N 0.3682(6) 0.1775(5) 0.0769(5) 0.0238(12) Uani 1 1 d . . . . .
N2 N 0.1146(6) 0.2921(5) 0.1182(5) 0.0236(12) Uani 1 1 d . . . . .
N3 N -0.0717(6) 0.1167(5) 0.2452(5) 0.0244(13) Uani 1 1 d . . . . .
N4 N 0.1805(7) 0.1503(5) 0.3074(4) 0.0245(13) Uani 1 1 d . . . . .
C1 C 0.0574(10) 0.2307(6) -0.1893(6) 0.0336(18) Uani 1 1 d . . . . .
C2 C 0.4329(10) -0.2165(7) 0.3199(7) 0.0379(19) Uani 1 1 d . . . . .
C11 C 0.3540(8) 0.2796(6) 0.0443(6) 0.0258(15) Uani 1 1 d . . . . .
C12 C 0.4593(8) 0.3224(7) -0.0170(6) 0.0319(17) Uani 1 1 d . . . . .
H12 H 0.4486 0.3946 -0.0404 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5792(9) 0.2573(7) -0.0428(7) 0.0359(19) Uani 1 1 d . . . . .
H13 H 0.6521 0.2845 -0.0845 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5933(8) 0.1534(7) -0.0083(6) 0.0314(17) Uani 1 1 d . . . . .
H14 H 0.6766 0.1084 -0.0246 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4842(8) 0.1149(6) 0.0510(6) 0.0279(16) Uani 1 1 d . . . . .
H15 H 0.4920 0.0428 0.0735 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2223(8) 0.3423(6) 0.0770(6) 0.0256(15) Uani 1 1 d . . . . .
C22 C 0.2106(10) 0.4466(7) 0.0712(7) 0.0365(19) Uani 1 1 d . . . . .
H22 H 0.2855 0.4814 0.0410 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0904(11) 0.4987(7) 0.1094(8) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.0831 0.5698 0.1069 0.051 Uiso 1 1 calc R U . . .
C24 C -0.0198(9) 0.4501(8) 0.1513(8) 0.040(2) Uani 1 1 d . . . . .
H24 H -0.1040 0.4859 0.1778 0.048 Uiso 1 1 calc R U . . .
C25 C -0.0028(9) 0.3459(7) 0.1533(6) 0.0322(17) Uani 1 1 d . . . . .
H25 H -0.0788 0.3111 0.1811 0.039 Uiso 1 1 calc R U . . .
C31 C -0.0629(8) 0.1162(6) 0.3422(6) 0.0238(14) Uani 1 1 d . . . . .
C32 C -0.1696(9) 0.0884(7) 0.4090(6) 0.0310(17) Uani 1 1 d . . . . .
H32 H -0.1614 0.0888 0.4779 0.037 Uiso 1 1 calc R U . . .
C33 C -0.2896(9) 0.0597(7) 0.3737(7) 0.0358(19) Uani 1 1 d . . . . .
H33 H -0.3647 0.0401 0.4183 0.043 Uiso 1 1 calc R U . . .
C34 C -0.2979(9) 0.0600(7) 0.2726(6) 0.0326(17) Uani 1 1 d . . . . .
H34 H -0.3788 0.0407 0.2469 0.039 Uiso 1 1 calc R U . . .
C35 C -0.1874(8) 0.0886(7) 0.2100(6) 0.0294(16) Uani 1 1 d . . . . .
H35 H -0.1925 0.0886 0.1408 0.035 Uiso 1 1 calc R U . . .
C41 C 0.0698(9) 0.1474(6) 0.3731(6) 0.0265(15) Uani 1 1 d . . . . .
C42 C 0.0816(10) 0.1728(8) 0.4657(6) 0.037(2) Uani 1 1 d . . . . .
H42 H 0.0040 0.1696 0.5125 0.045 Uiso 1 1 calc R U . . .
C43 C 0.2067(11) 0.2024(9) 0.4885(7) 0.045(2) Uani 1 1 d . . . . .
H43 H 0.2160 0.2212 0.5504 0.054 Uiso 1 1 calc R U . . .
C44 C 0.3187(10) 0.2043(7) 0.4197(6) 0.0356(19) Uani 1 1 d . . . . .
H44 H 0.4063 0.2240 0.4341 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3023(9) 0.1774(7) 0.3308(6) 0.0323(18) Uani 1 1 d . . . . .
H45 H 0.3801 0.1781 0.2842 0.039 Uiso 1 1 calc R U . . .
S3 S 0.5980(2) 0.37615(16) 0.22475(17) 0.0323(4) Uani 1 1 d . . . . .
F7 F 0.4626(9) 0.4393(8) 0.3761(6) 0.090(3) Uani 1 1 d . . . . .
F8 F 0.5782(9) 0.5461(6) 0.2863(7) 0.085(3) Uani 1 1 d . . . . .
F9 F 0.3791(7) 0.5274(6) 0.2304(7) 0.078(2) Uani 1 1 d . . . . .
O7 O 0.6295(8) 0.4314(6) 0.1271(5) 0.0512(17) Uani 1 1 d . . . . .
O8 O 0.4955(8) 0.3099(6) 0.2254(6) 0.0502(18) Uani 1 1 d . . . . .
O9 O 0.7233(7) 0.3352(6) 0.2889(5) 0.0473(16) Uani 1 1 d . . . . .
C3 C 0.4987(11) 0.4772(8) 0.2814(9) 0.048(2) Uani 1 1 d . . . . .
N1S N 0.123(2) 0.4202(16) 0.6033(15) 0.163(10) Uani 1 1 d . . . . .
C1S C 0.1537(18) 0.4936(14) 0.5612(12) 0.087(5) Uani 1 1 d . . . . .
C2S C 0.1978(15) 0.5840(11) 0.5037(11) 0.074(4) Uani 1 1 d . . . . .
H2SA H 0.2949 0.5659 0.4761 0.088 Uiso 1 1 calc R U . . .
H2SB H 0.2003 0.6324 0.5468 0.088 Uiso 1 1 calc R U . . .
H2SC H 0.1286 0.6159 0.4488 0.088 Uiso 1 1 calc R U . . .


_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
Bi N2 2.364(6) . ?
Bi N4 2.372(6) . ?
Bi N3 2.430(6) . ?
Bi N1 2.454(6) . ?
Bi O4 2.532(6) . ?
Bi O1 2.607(6) . ?
Bi O3 2.893(6) 2 ?
Bi O2 3.016(6) . ?
S1 O3 1.432(6) . ?
S1 O2 1.450(6) . ?
S1 O1 1.472(6) . ?
S1 C1 1.833(8) . ?
S2 O5 1.437(6) . ?
S2 O6 1.438(6) . ?
S2 O4 1.468(6) . ?
S2 C2 1.837(9) . ?
F1 C1 1.329(10) . ?
F2 C1 1.313(10) . ?
F3 C1 1.316(10) . ?
F4 C2 1.311(11) . ?
F5 C2 1.306(11) . ?
F6 C2 1.304(11) . ?
N1 C15 1.338(10) . ?
N1 C11 1.344(10) . ?
N2 C25 1.337(10) . ?
N2 C21 1.360(9) . ?
N3 C31 1.332(9) . ?
N3 C35 1.353(9) . ?
N4 C45 1.333(10) . ?
N4 C41 1.346(9) . ?
C11 C12 1.398(11) . ?
C11 C21 1.477(10) . ?
C12 C13 1.380(12) . ?
C13 C14 1.370(13) . ?
C14 C15 1.389(11) . ?
C21 C22 1.388(11) . ?
C22 C23 1.365(13) . ?
C23 C24 1.370(13) . ?
C24 C25 1.391(12) . ?
C31 C32 1.376(10) . ?
C31 C41 1.491(10) . ?
C32 C33 1.393(11) . ?
C33 C34 1.388(12) . ?
C34 C35 1.375(11) . ?
C41 C42 1.400(10) . ?
C42 C43 1.376(12) . ?
C43 C44 1.383(13) . ?
C44 C45 1.367(11) . ?
S3 O7 1.430(7) . ?
S3 O8 1.434(7) . ?
S3 O9 1.439(7) . ?
S3 C3 1.815(10) . ?
F7 C3 1.340(14) . ?
F8 C3 1.317(12) . ?
F9 C3 1.330(12) . ?
N1S C1S 1.12(2) . ?
C1S C2S 1.429(19) . ?

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
N2 Bi N4 74.7(2) . . ?
N2 Bi N3 88.8(2) . . ?
N4 Bi N3 68.2(2) . . ?
N2 Bi N1 68.1(2) . . ?
N4 Bi N1 94.1(2) . . ?
N3 Bi N1 154.4(2) . . ?
N2 Bi O4 131.9(2) . . ?
N4 Bi O4 77.2(2) . . ?
N3 Bi O4 115.6(2) . . ?
N1 Bi O4 75.8(2) . . ?
N2 Bi O1 75.0(2) . . ?
N4 Bi O1 138.3(2) . . ?
N3 Bi O1 83.20(19) . . ?
N1 Bi O1 100.5(2) . . ?
O4 Bi O1 144.2(2) . . ?
N2 Bi O3 147.44(19) . 2 ?
N4 Bi O3 124.87(19) . 2 ?
N3 Bi O3 77.69(19) . 2 ?
N1 Bi O3 127.78(19) . 2 ?
O4 Bi O3 80.42(19) . 2 ?
O1 Bi O3 74.1(2) . 2 ?
N2 Bi O2 102.09(19) . . ?
N4 Bi O2 166.21(19) . . ?
N3 Bi O2 125.49(18) . . ?
N1 Bi O2 72.45(18) . . ?
O4 Bi O2 96.05(17) . . ?
O1 Bi O2 50.36(17) . . ?
O3 Bi O2 64.66(16) 2 . ?
O3 S1 O2 117.0(4) . . ?
O3 S1 O1 113.4(4) . . ?
O2 S1 O1 111.9(3) . . ?
O3 S1 C1 103.6(4) . . ?
O2 S1 C1 104.9(4) . . ?
O1 S1 C1 104.4(4) . . ?
O5 S2 O6 116.9(4) . . ?
O5 S2 O4 112.0(4) . . ?
O6 S2 O4 113.8(4) . . ?
O5 S2 C2 105.4(4) . . ?
O6 S2 C2 103.9(4) . . ?
O4 S2 C2 103.0(4) . . ?
S1 O1 Bi 106.9(3) . . ?
S1 O2 Bi 90.0(3) . . ?
S2 O4 Bi 118.1(3) . . ?
C15 N1 C11 120.3(7) . . ?
C15 N1 Bi 120.9(5) . . ?
C11 N1 Bi 117.2(5) . . ?
C25 N2 C21 118.2(7) . . ?
C25 N2 Bi 121.2(5) . . ?
C21 N2 Bi 120.0(5) . . ?
C31 N3 C35 119.9(6) . . ?
C31 N3 Bi 117.4(4) . . ?
C35 N3 Bi 119.5(5) . . ?
C45 N4 C41 119.9(6) . . ?
C45 N4 Bi 121.0(5) . . ?
C41 N4 Bi 119.1(5) . . ?
F2 C1 F3 108.5(7) . . ?
F2 C1 F1 109.3(7) . . ?
F3 C1 F1 109.9(7) . . ?
F2 C1 S1 110.4(6) . . ?
F3 C1 S1 110.1(6) . . ?
F1 C1 S1 108.7(6) . . ?
F6 C2 F5 110.1(8) . . ?
F6 C2 F4 107.9(8) . . ?
F5 C2 F4 107.7(9) . . ?
F6 C2 S2 111.1(7) . . ?
F5 C2 S2 110.4(7) . . ?
F4 C2 S2 109.6(7) . . ?
N1 C11 C12 121.0(7) . . ?
N1 C11 C21 116.3(7) . . ?
C12 C11 C21 122.7(7) . . ?
C13 C12 C11 118.3(8) . . ?
C14 C13 C12 120.2(8) . . ?
C13 C14 C15 119.1(7) . . ?
N1 C15 C14 121.1(8) . . ?
N2 C21 C22 120.9(7) . . ?
N2 C21 C11 116.8(7) . . ?
C22 C21 C11 122.2(7) . . ?
C23 C22 C21 119.3(8) . . ?
C22 C23 C24 121.1(8) . . ?
C23 C24 C25 116.9(8) . . ?
N2 C25 C24 123.7(7) . . ?
N3 C31 C32 121.9(7) . . ?
N3 C31 C41 115.4(6) . . ?
C32 C31 C41 122.7(7) . . ?
C31 C32 C33 118.9(7) . . ?
C34 C33 C32 119.0(7) . . ?
C35 C34 C33 119.1(7) . . ?
N3 C35 C34 121.2(7) . . ?
N4 C41 C42 120.5(7) . . ?
N4 C41 C31 117.1(6) . . ?
C42 C41 C31 122.5(7) . . ?
C43 C42 C41 119.2(8) . . ?
C42 C43 C44 119.0(7) . . ?
C45 C44 C43 119.4(8) . . ?
N4 C45 C44 122.1(7) . . ?
O7 S3 O8 114.2(5) . . ?
O7 S3 O9 114.3(4) . . ?
O8 S3 O9 116.6(5) . . ?
O7 S3 C3 102.3(5) . . ?
O8 S3 C3 103.6(5) . . ?
O9 S3 C3 103.3(5) . . ?
F8 C3 F9 106.5(9) . . ?
F8 C3 F7 105.9(10) . . ?
F9 C3 F7 109.1(9) . . ?
F8 C3 S3 111.6(7) . . ?
F9 C3 S3 112.6(7) . . ?
F7 C3 S3 110.8(8) . . ?
N1S C1S C2S 177(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
O3 S1 O1 Bi 125.3(3) . . . . ?
O2 S1 O1 Bi -9.7(5) . . . . ?
C1 S1 O1 Bi -122.6(4) . . . . ?
N2 Bi O1 S1 125.9(4) . . . . ?
N4 Bi O1 S1 170.6(3) . . . . ?
N3 Bi O1 S1 -143.5(4) . . . . ?
N1 Bi O1 S1 62.1(4) . . . . ?
O4 Bi O1 S1 -18.1(6) . . . . ?
O3 Bi O1 S1 -64.4(4) 2 . . . ?
O2 Bi O1 S1 5.6(3) . . . . ?
O3 S1 O2 Bi -125.2(3) . . . . ?
O1 S1 O2 Bi 8.0(4) . . . . ?
C1 S1 O2 Bi 120.6(3) . . . . ?
N2 Bi O2 S1 -64.0(3) . . . . ?
N4 Bi O2 S1 -139.1(7) . . . . ?
N3 Bi O2 S1 33.4(4) . . . . ?
N1 Bi O2 S1 -126.1(3) . . . . ?
O4 Bi O2 S1 160.9(3) . . . . ?
O1 Bi O2 S1 -5.4(3) . . . . ?
O3 Bi O2 S1 84.5(3) 2 . . . ?
O5 S2 O4 Bi 26.2(5) . . . . ?
O6 S2 O4 Bi -109.2(4) . . . . ?
C2 S2 O4 Bi 138.9(4) . . . . ?
N2 Bi O4 S2 107.0(4) . . . . ?
N4 Bi O4 S2 51.4(4) . . . . ?
N3 Bi O4 S2 -6.5(5) . . . . ?
N1 Bi O4 S2 149.0(4) . . . . ?
O1 Bi O4 S2 -122.7(4) . . . . ?
O3 Bi O4 S2 -77.9(4) 2 . . . ?
O2 Bi O4 S2 -140.8(4) . . . . ?
N2 Bi N1 C15 -173.9(6) . . . . ?
N4 Bi N1 C15 114.3(6) . . . . ?
N3 Bi N1 C15 158.8(6) . . . . ?
O4 Bi N1 C15 38.6(6) . . . . ?
O1 Bi N1 C15 -105.0(6) . . . . ?
O3 Bi N1 C15 -27.0(7) 2 . . . ?
O2 Bi N1 C15 -62.6(6) . . . . ?
N2 Bi N1 C11 -8.2(5) . . . . ?
N4 Bi N1 C11 -79.9(5) . . . . ?
N3 Bi N1 C11 -35.4(8) . . . . ?
O4 Bi N1 C11 -155.6(6) . . . . ?
O1 Bi N1 C11 60.8(5) . . . . ?
O3 Bi N1 C11 138.8(5) 2 . . . ?
O2 Bi N1 C11 103.2(5) . . . . ?
N4 Bi N2 C25 -68.6(6) . . . . ?
N3 Bi N2 C25 -0.9(6) . . . . ?
N1 Bi N2 C25 -169.5(7) . . . . ?
O4 Bi N2 C25 -125.1(6) . . . . ?
O1 Bi N2 C25 82.3(6) . . . . ?
O3 Bi N2 C25 63.7(8) 2 . . . ?
O2 Bi N2 C25 125.2(6) . . . . ?
N4 Bi N2 C21 101.6(6) . . . . ?
N3 Bi N2 C21 169.3(6) . . . . ?
N1 Bi N2 C21 0.7(5) . . . . ?
O4 Bi N2 C21 45.1(7) . . . . ?
O1 Bi N2 C21 -107.5(6) . . . . ?
O3 Bi N2 C21 -126.1(5) 2 . . . ?
O2 Bi N2 C21 -64.6(6) . . . . ?
N2 Bi N3 C31 -87.9(6) . . . . ?
N4 Bi N3 C31 -13.9(5) . . . . ?
N1 Bi N3 C31 -62.8(8) . . . . ?
O4 Bi N3 C31 49.0(6) . . . . ?
O1 Bi N3 C31 -162.9(6) . . . . ?
O3 Bi N3 C31 122.0(6) 2 . . . ?
O2 Bi N3 C31 168.0(5) . . . . ?
N2 Bi N3 C35 112.4(6) . . . . ?
N4 Bi N3 C35 -173.6(7) . . . . ?
N1 Bi N3 C35 137.6(6) . . . . ?
O4 Bi N3 C35 -110.6(6) . . . . ?
O1 Bi N3 C35 37.5(6) . . . . ?
O3 Bi N3 C35 -37.7(6) 2 . . . ?
O2 Bi N3 C35 8.4(7) . . . . ?
N2 Bi N4 C45 -77.6(7) . . . . ?
N3 Bi N4 C45 -172.5(7) . . . . ?
N1 Bi N4 C45 -11.6(7) . . . . ?
O4 Bi N4 C45 62.9(6) . . . . ?
O1 Bi N4 C45 -122.3(6) . . . . ?
O3 Bi N4 C45 131.4(6) 2 . . . ?
O2 Bi N4 C45 0.8(13) . . . . ?
N2 Bi N4 C41 100.7(6) . . . . ?
N3 Bi N4 C41 5.7(6) . . . . ?
N1 Bi N4 C41 166.7(6) . . . . ?
O4 Bi N4 C41 -118.9(6) . . . . ?
O1 Bi N4 C41 55.9(7) . . . . ?
O3 Bi N4 C41 -50.3(6) 2 . . . ?
O2 Bi N4 C41 179.1(7) . . . . ?
O3 S1 C1 F2 60.0(7) . . . . ?
O2 S1 C1 F2 -176.8(6) . . . . ?
O1 S1 C1 F2 -58.9(6) . . . . ?
O3 S1 C1 F3 179.8(6) . . . . ?
O2 S1 C1 F3 -57.0(7) . . . . ?
O1 S1 C1 F3 60.9(7) . . . . ?
O3 S1 C1 F1 -59.8(7) . . . . ?
O2 S1 C1 F1 63.4(7) . . . . ?
O1 S1 C1 F1 -178.7(6) . . . . ?
O5 S2 C2 F6 48.1(8) . . . . ?
O6 S2 C2 F6 171.7(7) . . . . ?
O4 S2 C2 F6 -69.4(8) . . . . ?
O5 S2 C2 F5 170.6(7) . . . . ?
O6 S2 C2 F5 -65.9(8) . . . . ?
O4 S2 C2 F5 53.0(8) . . . . ?
O5 S2 C2 F4 -71.0(8) . . . . ?
O6 S2 C2 F4 52.5(8) . . . . ?
O4 S2 C2 F4 171.5(7) . . . . ?
C15 N1 C11 C12 -0.1(11) . . . . ?
Bi N1 C11 C12 -166.0(6) . . . . ?
C15 N1 C11 C21 -179.9(7) . . . . ?
Bi N1 C11 C21 14.2(8) . . . . ?
N1 C11 C12 C13 -0.4(12) . . . . ?
C21 C11 C12 C13 179.4(8) . . . . ?
C11 C12 C13 C14 -0.2(13) . . . . ?
C12 C13 C14 C15 1.3(13) . . . . ?
C11 N1 C15 C14 1.3(11) . . . . ?
Bi N1 C15 C14 166.6(6) . . . . ?
C13 C14 C15 N1 -1.9(12) . . . . ?
C25 N2 C21 C22 -0.2(12) . . . . ?
Bi N2 C21 C22 -170.7(6) . . . . ?
C25 N2 C21 C11 176.7(7) . . . . ?
Bi N2 C21 C11 6.2(9) . . . . ?
N1 C11 C21 N2 -13.6(10) . . . . ?
C12 C11 C21 N2 166.6(7) . . . . ?
N1 C11 C21 C22 163.2(8) . . . . ?
C12 C11 C21 C22 -16.6(12) . . . . ?
N2 C21 C22 C23 1.4(14) . . . . ?
C11 C21 C22 C23 -175.3(9) . . . . ?
C21 C22 C23 C24 -1.4(16) . . . . ?
C22 C23 C24 C25 0.3(15) . . . . ?
C21 N2 C25 C24 -1.0(13) . . . . ?
Bi N2 C25 C24 169.3(7) . . . . ?
C23 C24 C25 N2 1.0(15) . . . . ?
C35 N3 C31 C32 -0.5(12) . . . . ?
Bi N3 C31 C32 -160.1(6) . . . . ?
C35 N3 C31 C41 179.4(7) . . . . ?
Bi N3 C31 C41 19.8(9) . . . . ?
N3 C31 C32 C33 0.2(13) . . . . ?
C41 C31 C32 C33 -179.6(8) . . . . ?
C31 C32 C33 C34 0.0(14) . . . . ?
C32 C33 C34 C35 0.0(14) . . . . ?
C31 N3 C35 C34 0.5(12) . . . . ?
Bi N3 C35 C34 159.6(6) . . . . ?
C33 C34 C35 N3 -0.3(13) . . . . ?
C45 N4 C41 C42 0.0(12) . . . . ?
Bi N4 C41 C42 -178.3(7) . . . . ?
C45 N4 C41 C31 -179.8(7) . . . . ?
Bi N4 C41 C31 1.9(9) . . . . ?
N3 C31 C41 N4 -14.6(11) . . . . ?
C32 C31 C41 N4 165.3(8) . . . . ?
N3 C31 C41 C42 165.6(8) . . . . ?
C32 C31 C41 C42 -14.5(13) . . . . ?
N4 C41 C42 C43 1.1(14) . . . . ?
C31 C41 C42 C43 -179.1(9) . . . . ?
C41 C42 C43 C44 -1.3(16) . . . . ?
C42 C43 C44 C45 0.4(16) . . . . ?
C41 N4 C45 C44 -0.9(13) . . . . ?
Bi N4 C45 C44 177.3(7) . . . . ?
C43 C44 C45 N4 0.7(15) . . . . ?
O7 S3 C3 F8 -60.7(9) . . . . ?
O8 S3 C3 F8 -179.7(8) . . . . ?
O9 S3 C3 F8 58.3(9) . . . . ?
O7 S3 C3 F9 59.0(9) . . . . ?
O8 S3 C3 F9 -59.9(9) . . . . ?
O9 S3 C3 F9 178.1(8) . . . . ?
O7 S3 C3 F7 -178.4(8) . . . . ?
O8 S3 C3 F7 62.6(9) . . . . ?
O9 S3 C3 F7 -59.4(9) . . . . ?

_refine_diff_density_max         2.996
_refine_diff_density_min         -2.551
_refine_diff_density_rms         0.282

####################################################################### 
# 
# 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_vic1509
_database_code_depnum_ccdc_archive 'CCDC 1410569'
_audit_update_record             
;
2015-07-05 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 N4 P, 3(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C41 H51 F9 N5 O9 P S3'
_chemical_formula_weight         1056.01

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6535(4)
_cell_length_b                   14.5562(5)
_cell_length_c                   14.5880(5)
_cell_angle_alpha                88.2712(4)
_cell_angle_beta                 80.7875(4)
_cell_angle_gamma                88.0482(4)
_cell_volume                     2440.47(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8344
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    0.276
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9222
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20563
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         26.823
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10419
_reflns_number_gt                8068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+1.6415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10419
_refine_ls_number_parameters     687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.30674(4) 0.54672(4) 0.21425(4) 0.02452(13) Uani 1 1 d . . . . .
N1 N 0.16509(15) 0.62630(12) 0.23193(12) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.33922(15) 0.61333(12) 0.30941(12) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.44270(15) 0.46344(12) 0.21253(12) 0.0272(4) Uani 1 1 d . . . . .
N4 N 0.23498(15) 0.45352(12) 0.28326(12) 0.0251(4) Uani 1 1 d . . . . .
C11 C 0.18147(17) 0.70560(14) 0.27283(14) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.10960(17) 0.78251(14) 0.26636(14) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.1245 0.8383 0.2939 0.031 Uiso 1 1 calc R U . . .
C13 C 0.01503(18) 0.77745(15) 0.21902(14) 0.0266(4) Uani 1 1 d . . . . .
C14 C 0.00010(19) 0.69370(15) 0.17761(15) 0.0297(5) Uani 1 1 d . . . . .
H14 H -0.0641 0.6874 0.1457 0.036 Uiso 1 1 calc R U . . .
C15 C 0.07683(18) 0.62084(15) 0.18261(15) 0.0294(5) Uani 1 1 d . . . . .
H15 H 0.0679 0.5660 0.1511 0.035 Uiso 1 1 calc R U . . .
C16 C -0.07014(19) 0.85800(16) 0.21027(17) 0.0343(5) Uani 1 1 d . . . . .
C17 C -0.0614(3) 0.8864(2) 0.10755(19) 0.0513(7) Uani 1 1 d . . . . .
H17A H -0.0775 0.8336 0.0720 0.062 Uiso 1 1 calc R U . . .
H17B H -0.1182 0.9363 0.1007 0.062 Uiso 1 1 calc R U . . .
H17C H 0.0172 0.9075 0.0843 0.062 Uiso 1 1 calc R U . . .
C18 C -0.0450(2) 0.94034(17) 0.2653(2) 0.0458(6) Uani 1 1 d . . . . .
H18A H -0.1015 0.9904 0.2578 0.055 Uiso 1 1 calc R U . . .
H18B H -0.0512 0.9225 0.3312 0.055 Uiso 1 1 calc R U . . .
H18C H 0.0337 0.9611 0.2422 0.055 Uiso 1 1 calc R U . . .
C19 C -0.1936(2) 0.8255(2) 0.2482(2) 0.0517(7) Uani 1 1 d . . . . .
H19A H -0.2106 0.7725 0.2133 0.062 Uiso 1 1 calc R U . . .
H19B H -0.1984 0.8078 0.3140 0.062 Uiso 1 1 calc R U . . .
H19C H -0.2502 0.8756 0.2415 0.062 Uiso 1 1 calc R U . . .
C21 C 0.28061(17) 0.69599(14) 0.32286(14) 0.0243(4) Uani 1 1 d . . . . .
C22 C 0.31279(17) 0.75951(14) 0.38123(15) 0.0259(4) Uani 1 1 d . . . . .
H22 H 0.2727 0.8174 0.3876 0.031 Uiso 1 1 calc R U . . .
C23 C 0.40365(19) 0.73981(15) 0.43110(15) 0.0296(5) Uani 1 1 d . . . . .
C24 C 0.4583(2) 0.65361(18) 0.41843(19) 0.0444(6) Uani 1 1 d . . . . .
H24 H 0.5192 0.6368 0.4524 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4265(2) 0.59256(17) 0.35833(18) 0.0402(6) Uani 1 1 d . . . . .
H25 H 0.4663 0.5346 0.3508 0.048 Uiso 1 1 calc R U . . .
C26 C 0.44387(19) 0.80839(16) 0.49559(16) 0.0320(5) Uani 1 1 d . . . . .
C27 C 0.4734(2) 0.75895(17) 0.58331(17) 0.0418(6) Uani 1 1 d . . . . .
H27A H 0.5325 0.7104 0.5658 0.050 Uiso 1 1 calc R U . . .
H27B H 0.5036 0.8031 0.6223 0.050 Uiso 1 1 calc R U . . .
H27C H 0.4032 0.7317 0.6180 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3519(2) 0.88378(18) 0.5238(2) 0.0450(6) Uani 1 1 d . . . . .
H28A H 0.3811 0.9262 0.5650 0.054 Uiso 1 1 calc R U . . .
H28B H 0.3349 0.9175 0.4682 0.054 Uiso 1 1 calc R U . . .
H28C H 0.2808 0.8560 0.5563 0.054 Uiso 1 1 calc R U . . .
C29 C 0.5548(2) 0.8508(2) 0.4425(2) 0.0519(7) Uani 1 1 d . . . . .
H29A H 0.6134 0.8020 0.4246 0.062 Uiso 1 1 calc R U . . .
H29B H 0.5368 0.8835 0.3866 0.062 Uiso 1 1 calc R U . . .
H29C H 0.5851 0.8940 0.4824 0.062 Uiso 1 1 calc R U . . .
C31 C 0.41220(17) 0.37510(14) 0.22797(14) 0.0243(4) Uani 1 1 d . . . . .
C32 C 0.48765(17) 0.30237(14) 0.19880(15) 0.0262(4) Uani 1 1 d . . . . .
H32 H 0.4633 0.2408 0.2092 0.031 Uiso 1 1 calc R U . . .
C33 C 0.59951(18) 0.32052(15) 0.15417(16) 0.0301(5) Uani 1 1 d . . . . .
C34 C 0.62902(19) 0.41301(16) 0.13923(18) 0.0369(5) Uani 1 1 d . . . . .
H34 H 0.7051 0.4277 0.1097 0.044 Uiso 1 1 calc R U . . .
C35 C 0.54975(19) 0.48254(16) 0.16657(17) 0.0346(5) Uani 1 1 d . . . . .
H35 H 0.5702 0.5447 0.1531 0.042 Uiso 1 1 calc R U . . .
C36 C 0.68997(19) 0.24427(16) 0.12286(18) 0.0355(5) Uani 1 1 d . . . . .
C37 C 0.7832(2) 0.2455(2) 0.1857(2) 0.0498(7) Uani 1 1 d . . . . .
H37A H 0.8174 0.3064 0.1815 0.060 Uiso 1 1 calc R U . . .
H37B H 0.7478 0.2320 0.2500 0.060 Uiso 1 1 calc R U . . .
H37C H 0.8440 0.1989 0.1656 0.060 Uiso 1 1 calc R U . . .
C38 C 0.7462(2) 0.26433(19) 0.02184(18) 0.0440(6) Uani 1 1 d . . . . .
H38A H 0.7806 0.3251 0.0172 0.053 Uiso 1 1 calc R U . . .
H38B H 0.8070 0.2175 0.0026 0.053 Uiso 1 1 calc R U . . .
H38C H 0.6869 0.2631 -0.0187 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6366(2) 0.14931(17) 0.1293(2) 0.0575(8) Uani 1 1 d . . . . .
H39A H 0.5769 0.1485 0.0891 0.069 Uiso 1 1 calc R U . . .
H39B H 0.6975 0.1027 0.1093 0.069 Uiso 1 1 calc R U . . .
H39C H 0.6013 0.1359 0.1937 0.069 Uiso 1 1 calc R U . . .
C41 C 0.29227(17) 0.36945(14) 0.27630(14) 0.0245(4) Uani 1 1 d . . . . .
C42 C 0.24046(18) 0.29194(14) 0.31623(14) 0.0266(4) Uani 1 1 d . . . . .
H42 H 0.2802 0.2340 0.3078 0.032 Uiso 1 1 calc R U . . .
C43 C 0.12934(18) 0.29728(15) 0.36944(15) 0.0275(4) Uani 1 1 d . . . . .
C44 C 0.0756(2) 0.38410(16) 0.37949(16) 0.0337(5) Uani 1 1 d . . . . .
H44 H 0.0012 0.3908 0.4167 0.040 Uiso 1 1 calc R U . . .
C45 C 0.12837(19) 0.45986(15) 0.33655(16) 0.0319(5) Uani 1 1 d . . . . .
H45 H 0.0896 0.5183 0.3442 0.038 Uiso 1 1 calc R U . . .
C46 C 0.07177(19) 0.21066(15) 0.41300(16) 0.0301(5) Uani 1 1 d . . . . .
C47 C 0.0396(2) 0.15440(18) 0.33426(19) 0.0436(6) Uani 1 1 d . . . . .
H47A H 0.0022 0.0980 0.3602 0.052 Uiso 1 1 calc R U . . .
H47B H -0.0141 0.1908 0.3014 0.052 Uiso 1 1 calc R U . . .
H47C H 0.1101 0.1385 0.2908 0.052 Uiso 1 1 calc R U . . .
C48 C -0.0377(2) 0.23286(18) 0.4824(2) 0.0444(6) Uani 1 1 d . . . . .
H48A H -0.0721 0.1755 0.5088 0.053 Uiso 1 1 calc R U . . .
H48B H -0.0173 0.2697 0.5322 0.053 Uiso 1 1 calc R U . . .
H48C H -0.0938 0.2676 0.4505 0.053 Uiso 1 1 calc R U . . .
C49 C 0.1575(2) 0.15445(19) 0.46365(19) 0.0436(6) Uani 1 1 d . . . . .
H49A H 0.1202 0.0987 0.4916 0.052 Uiso 1 1 calc R U . . .
H49B H 0.2266 0.1373 0.4192 0.052 Uiso 1 1 calc R U . . .
H49C H 0.1803 0.1914 0.5124 0.052 Uiso 1 1 calc R U . . .
S1 S 0.21556(5) 0.39537(5) 0.01949(4) 0.04108(17) Uani 1 1 d . . . . .
F11 F 0.05598(14) 0.36910(13) 0.16570(10) 0.0584(5) Uani 1 1 d . . . . .
F12 F 0.1044(4) 0.25195(16) 0.0853(2) 0.1486(15) Uani 1 1 d . . . . .
F13 F 0.00015(17) 0.3543(3) 0.03753(14) 0.1379(14) Uani 1 1 d . . . . .
O11 O 0.22992(15) 0.36253(13) -0.07224(11) 0.0444(4) Uani 1 1 d . . . . .
O12 O 0.1830(3) 0.49007(17) 0.0275(2) 0.1212(14) Uani 1 1 d . . . . .
O13 O 0.3025(2) 0.3679(3) 0.07077(17) 0.1278(15) Uani 1 1 d . . . . .
C1 C 0.0869(3) 0.3415(2) 0.07929(18) 0.0476(7) Uani 1 1 d . . . . .
S2 S 0.34891(5) 1.00036(4) 0.25362(4) 0.03625(15) Uani 1 1 d . . . . .
F21 F 0.2767(2) 0.90492(14) 0.12605(13) 0.0803(6) Uani 1 1 d . . . . .
F22 F 0.40036(17) 1.00635(13) 0.07230(12) 0.0672(5) Uani 1 1 d . . . . .
F23 F 0.22384(18) 1.04754(16) 0.12448(14) 0.0820(6) Uani 1 1 d . . . . .
O21 O 0.36892(17) 1.09684(12) 0.25808(15) 0.0546(5) Uani 1 1 d . . . . .
O22 O 0.24628(16) 0.96947(11) 0.31396(12) 0.0420(4) Uani 1 1 d . . . . .
O23 O 0.44971(18) 0.94078(15) 0.25064(15) 0.0616(6) Uani 1 1 d . . . . .
C2 C 0.3099(3) 0.9895(2) 0.13867(19) 0.0482(7) Uani 1 1 d . . . . .
S3A S 0.80504(8) 0.53815(7) 0.44768(7) 0.0307(2) Uani 0.55 1 d . . P A 1
F31A F 0.8347(4) 0.4512(3) 0.2907(3) 0.0669(12) Uani 0.55 1 d . . P A 1
F32A F 0.6593(4) 0.4536(3) 0.3609(3) 0.0520(10) Uani 0.55 1 d . . P A 1
F33A F 0.7268(4) 0.5741(3) 0.2908(3) 0.0589(10) Uani 0.55 1 d . . P A 1
O31A O 0.7106(4) 0.5936(4) 0.4935(4) 0.0476(13) Uani 0.55 1 d . . P A 1
O32A O 0.9079(9) 0.5872(7) 0.4118(7) 0.0429(16) Uani 0.55 1 d . . P A 1
O33A O 0.8259(6) 0.4525(5) 0.4945(6) 0.0406(13) Uani 0.55 1 d . . P A 1
C3A C 0.7545(4) 0.5037(3) 0.3418(3) 0.0378(10) Uani 0.55 1 d . . P A 1
S3B S 0.71196(11) 0.49525(9) 0.45239(9) 0.0349(3) Uani 0.45 1 d . . P B 2
F31B F 0.7353(4) 0.6232(4) 0.3211(4) 0.0694(14) Uani 0.45 1 d . . P B 2
F32B F 0.8477(5) 0.5054(4) 0.2903(3) 0.0612(12) Uani 0.45 1 d . . P B 2
F33B F 0.8876(10) 0.6020(9) 0.3893(8) 0.066(3) Uani 0.45 1 d . . P B 2
O31B O 0.7948(7) 0.4295(6) 0.4822(7) 0.0420(16) Uani 0.45 1 d . . P B 2
O32B O 0.6718(5) 0.5658(4) 0.5182(5) 0.0415(13) Uani 0.45 1 d . . P B 2
O33B O 0.6260(5) 0.4585(4) 0.4049(4) 0.0411(12) Uani 0.45 1 d . . P B 2
C3B C 0.7991(5) 0.5596(5) 0.3596(4) 0.0453(14) Uani 0.45 1 d . . P B 2
N1S N 0.4649(2) 0.70244(18) 0.1463(2) 0.0661(8) Uani 1 1 d . . . . .
C1S C 0.5262(2) 0.75655(19) 0.1126(2) 0.0473(6) Uani 1 1 d . . . . .
C2S C 0.6022(3) 0.8266(2) 0.0675(3) 0.0609(8) Uani 1 1 d . . . . .
H2SA H 0.5907 0.8347 0.0026 0.073 Uiso 1 1 calc R U . . .
H2SB H 0.6832 0.8078 0.0698 0.073 Uiso 1 1 calc R U . . .
H2SC H 0.5840 0.8847 0.0996 0.073 Uiso 1 1 calc R U . . .


_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
P N4 1.8107(18) . ?
P N2 1.8123(18) . ?
P N3 1.9593(18) . ?
P N1 1.9710(17) . ?
N1 C11 1.348(3) . ?
N1 C15 1.352(3) . ?
N2 C25 1.354(3) . ?
N2 C21 1.367(3) . ?
N3 C31 1.349(3) . ?
N3 C35 1.352(3) . ?
N4 C45 1.358(3) . ?
N4 C41 1.372(3) . ?
C11 C12 1.385(3) . ?
C11 C21 1.463(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.405(3) . ?
C13 C16 1.526(3) . ?
C14 C15 1.372(3) . ?
C16 C18 1.524(3) . ?
C16 C17 1.531(4) . ?
C16 C19 1.541(3) . ?
C21 C22 1.376(3) . ?
C22 C23 1.395(3) . ?
C23 C24 1.391(3) . ?
C23 C26 1.527(3) . ?
C24 C25 1.367(3) . ?
C26 C28 1.526(3) . ?
C26 C27 1.531(3) . ?
C26 C29 1.535(3) . ?
C31 C32 1.385(3) . ?
C31 C41 1.465(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.403(3) . ?
C33 C36 1.532(3) . ?
C34 C35 1.371(3) . ?
C36 C39 1.529(3) . ?
C36 C37 1.530(4) . ?
C36 C38 1.538(4) . ?
C41 C42 1.368(3) . ?
C42 C43 1.400(3) . ?
C43 C44 1.392(3) . ?
C43 C46 1.522(3) . ?
C44 C45 1.367(3) . ?
C46 C48 1.528(3) . ?
C46 C47 1.532(3) . ?
C46 C49 1.535(3) . ?
S1 O13 1.394(3) . ?
S1 O11 1.4172(17) . ?
S1 O12 1.420(3) . ?
S1 C1 1.801(3) . ?
F11 C1 1.325(3) . ?
F12 C1 1.315(4) . ?
F13 C1 1.267(4) . ?
S2 O23 1.4320(19) . ?
S2 O21 1.4365(18) . ?
S2 O22 1.4432(18) . ?
S2 C2 1.819(3) . ?
F21 C2 1.330(3) . ?
F22 C2 1.337(3) . ?
F23 C2 1.326(3) . ?
S3A O31A 1.430(5) . ?
S3A O32A 1.434(13) . ?
S3A O33A 1.436(8) . ?
S3A C3A 1.828(5) . ?
F31A C3A 1.333(6) . ?
F32A C3A 1.336(6) . ?
F33A C3A 1.311(6) . ?
S3B O33B 1.432(6) . ?
S3B O32B 1.441(7) . ?
S3B O31B 1.443(9) . ?
S3B C3B 1.814(6) . ?
F31B C3B 1.334(7) . ?
F32B C3B 1.342(8) . ?
F33B C3B 1.355(13) . ?
N1S C1S 1.130(4) . ?
C1S C2S 1.445(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 P N2 97.56(8) . . ?
N4 P N3 82.25(8) . . ?
N2 P N3 94.44(8) . . ?
N4 P N1 92.63(8) . . ?
N2 P N1 81.61(8) . . ?
N3 P N1 173.10(8) . . ?
C11 N1 C15 119.77(18) . . ?
C11 N1 P 112.07(13) . . ?
C15 N1 P 124.42(14) . . ?
C25 N2 C21 118.80(18) . . ?
C25 N2 P 124.49(15) . . ?
C21 N2 P 116.10(14) . . ?
C31 N3 C35 119.55(18) . . ?
C31 N3 P 111.93(13) . . ?
C35 N3 P 123.68(15) . . ?
C45 N4 C41 118.64(18) . . ?
C45 N4 P 125.22(15) . . ?
C41 N4 P 116.06(14) . . ?
N1 C11 C12 121.81(18) . . ?
N1 C11 C21 110.62(17) . . ?
C12 C11 C21 127.56(19) . . ?
C11 C12 C13 119.49(19) . . ?
C12 C13 C14 117.23(19) . . ?
C12 C13 C16 123.06(19) . . ?
C14 C13 C16 119.71(19) . . ?
C15 C14 C13 120.9(2) . . ?
N1 C15 C14 120.65(19) . . ?
C18 C16 C13 112.06(18) . . ?
C18 C16 C17 109.3(2) . . ?
C13 C16 C17 108.64(19) . . ?
C18 C16 C19 108.8(2) . . ?
C13 C16 C19 107.9(2) . . ?
C17 C16 C19 110.1(2) . . ?
N2 C21 C22 121.13(18) . . ?
N2 C21 C11 113.00(18) . . ?
C22 C21 C11 125.82(18) . . ?
C21 C22 C23 120.77(19) . . ?
C24 C23 C22 116.5(2) . . ?
C24 C23 C26 120.7(2) . . ?
C22 C23 C26 122.80(19) . . ?
C25 C24 C23 121.6(2) . . ?
N2 C25 C24 121.1(2) . . ?
C28 C26 C23 112.06(18) . . ?
C28 C26 C27 108.9(2) . . ?
C23 C26 C27 110.37(19) . . ?
C28 C26 C29 110.0(2) . . ?
C23 C26 C29 106.82(19) . . ?
C27 C26 C29 108.7(2) . . ?
N3 C31 C32 122.09(19) . . ?
N3 C31 C41 110.91(17) . . ?
C32 C31 C41 126.99(19) . . ?
C31 C32 C33 119.3(2) . . ?
C32 C33 C34 117.4(2) . . ?
C32 C33 C36 122.7(2) . . ?
C34 C33 C36 119.84(19) . . ?
C35 C34 C33 121.0(2) . . ?
N3 C35 C34 120.6(2) . . ?
C39 C36 C37 109.4(2) . . ?
C39 C36 C33 112.23(18) . . ?
C37 C36 C33 107.6(2) . . ?
C39 C36 C38 109.1(2) . . ?
C37 C36 C38 109.2(2) . . ?
C33 C36 C38 109.2(2) . . ?
C42 C41 N4 121.18(18) . . ?
C42 C41 C31 126.03(18) . . ?
N4 C41 C31 112.69(18) . . ?
C41 C42 C43 120.55(19) . . ?
C44 C43 C42 117.1(2) . . ?
C44 C43 C46 122.64(19) . . ?
C42 C43 C46 120.29(18) . . ?
C45 C44 C43 120.9(2) . . ?
N4 C45 C44 121.47(19) . . ?
C43 C46 C48 111.92(18) . . ?
C43 C46 C47 107.53(19) . . ?
C48 C46 C47 109.5(2) . . ?
C43 C46 C49 109.64(18) . . ?
C48 C46 C49 108.7(2) . . ?
C47 C46 C49 109.6(2) . . ?
O13 S1 O11 115.50(15) . . ?
O13 S1 O12 113.6(3) . . ?
O11 S1 O12 114.58(17) . . ?
O13 S1 C1 104.44(17) . . ?
O11 S1 C1 104.98(11) . . ?
O12 S1 C1 101.69(15) . . ?
F13 C1 F12 106.2(3) . . ?
F13 C1 F11 107.8(3) . . ?
F12 C1 F11 106.0(2) . . ?
F13 C1 S1 112.7(2) . . ?
F12 C1 S1 110.4(2) . . ?
F11 C1 S1 113.26(18) . . ?
O23 S2 O21 115.65(13) . . ?
O23 S2 O22 115.34(12) . . ?
O21 S2 O22 114.42(11) . . ?
O23 S2 C2 102.99(13) . . ?
O21 S2 C2 103.25(13) . . ?
O22 S2 C2 102.58(12) . . ?
F23 C2 F21 107.8(3) . . ?
F23 C2 F22 107.5(2) . . ?
F21 C2 F22 106.9(2) . . ?
F23 C2 S2 112.0(2) . . ?
F21 C2 S2 111.36(19) . . ?
F22 C2 S2 111.1(2) . . ?
O31A S3A O32A 114.9(4) . . ?
O31A S3A O33A 115.0(4) . . ?
O32A S3A O33A 114.6(4) . . ?
O31A S3A C3A 103.8(3) . . ?
O32A S3A C3A 102.4(4) . . ?
O33A S3A C3A 103.8(3) . . ?
F33A C3A F31A 109.0(5) . . ?
F33A C3A F32A 106.1(4) . . ?
F31A C3A F32A 106.2(4) . . ?
F33A C3A S3A 112.7(3) . . ?
F31A C3A S3A 110.9(3) . . ?
F32A C3A S3A 111.7(3) . . ?
O33B S3B O32B 116.2(3) . . ?
O33B S3B O31B 116.0(4) . . ?
O32B S3B O31B 114.6(5) . . ?
O33B S3B C3B 101.7(3) . . ?
O32B S3B C3B 102.1(3) . . ?
O31B S3B C3B 103.1(4) . . ?
F31B C3B F32B 106.0(6) . . ?
F31B C3B F33B 108.2(7) . . ?
F32B C3B F33B 106.4(7) . . ?
F31B C3B S3B 111.7(4) . . ?
F32B C3B S3B 112.0(5) . . ?
F33B C3B S3B 112.2(6) . . ?
N1S C1S C2S 178.2(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
N4 P N2 C25 76.9(2) . . . . ?
N3 P N2 C25 -5.8(2) . . . . ?
N1 P N2 C25 168.5(2) . . . . ?
N4 P N2 C21 -112.15(16) . . . . ?
N3 P N2 C21 165.10(15) . . . . ?
N1 P N2 C21 -20.59(15) . . . . ?
N2 P N4 C45 71.18(19) . . . . ?
N3 P N4 C45 164.66(19) . . . . ?
N1 P N4 C45 -10.70(19) . . . . ?
N2 P N4 C41 -112.19(15) . . . . ?
N3 P N4 C41 -18.71(15) . . . . ?
N1 P N4 C41 165.93(15) . . . . ?
C15 N1 C11 C12 0.4(3) . . . . ?
P N1 C11 C12 159.51(16) . . . . ?
C15 N1 C11 C21 179.54(18) . . . . ?
P N1 C11 C21 -21.3(2) . . . . ?
N1 C11 C12 C13 2.2(3) . . . . ?
C21 C11 C12 C13 -176.8(2) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C11 C12 C13 C16 178.6(2) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C16 C13 C14 C15 178.5(2) . . . . ?
C11 N1 C15 C14 -3.3(3) . . . . ?
P N1 C15 C14 -159.75(17) . . . . ?
C13 C14 C15 N1 3.7(3) . . . . ?
C12 C13 C16 C18 -4.6(3) . . . . ?
C14 C13 C16 C18 175.9(2) . . . . ?
C12 C13 C16 C17 116.3(2) . . . . ?
C14 C13 C16 C17 -63.3(3) . . . . ?
C12 C13 C16 C19 -124.3(2) . . . . ?
C14 C13 C16 C19 56.1(3) . . . . ?
C25 N2 C21 C22 3.4(3) . . . . ?
P N2 C21 C22 -168.08(16) . . . . ?
C25 N2 C21 C11 -174.2(2) . . . . ?
P N2 C21 C11 14.3(2) . . . . ?
N1 C11 C21 N2 5.8(2) . . . . ?
C12 C11 C21 N2 -175.1(2) . . . . ?
N1 C11 C21 C22 -171.7(2) . . . . ?
C12 C11 C21 C22 7.5(3) . . . . ?
N2 C21 C22 C23 -2.4(3) . . . . ?
C11 C21 C22 C23 174.8(2) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C21 C22 C23 C26 179.1(2) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C26 C23 C24 C25 -177.5(3) . . . . ?
C21 N2 C25 C24 -1.8(4) . . . . ?
P N2 C25 C24 168.9(2) . . . . ?
C23 C24 C25 N2 -0.8(4) . . . . ?
C24 C23 C26 C28 -161.8(2) . . . . ?
C22 C23 C26 C28 19.1(3) . . . . ?
C24 C23 C26 C27 -40.2(3) . . . . ?
C22 C23 C26 C27 140.6(2) . . . . ?
C24 C23 C26 C29 77.7(3) . . . . ?
C22 C23 C26 C29 -101.4(3) . . . . ?
C35 N3 C31 C32 0.5(3) . . . . ?
P N3 C31 C32 156.77(17) . . . . ?
C35 N3 C31 C41 -178.45(19) . . . . ?
P N3 C31 C41 -22.2(2) . . . . ?
N3 C31 C32 C33 1.6(3) . . . . ?
C41 C31 C32 C33 -179.6(2) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C31 C32 C33 C36 177.7(2) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C36 C33 C34 C35 180.0(2) . . . . ?
C31 N3 C35 C34 -2.9(3) . . . . ?
P N3 C35 C34 -156.20(19) . . . . ?
C33 C34 C35 N3 3.1(4) . . . . ?
C32 C33 C36 C39 10.9(3) . . . . ?
C34 C33 C36 C39 -170.0(2) . . . . ?
C32 C33 C36 C37 -109.6(2) . . . . ?
C34 C33 C36 C37 69.5(3) . . . . ?
C32 C33 C36 C38 132.0(2) . . . . ?
C34 C33 C36 C38 -49.0(3) . . . . ?
C45 N4 C41 C42 4.8(3) . . . . ?
P N4 C41 C42 -172.06(16) . . . . ?
C45 N4 C41 C31 -171.78(18) . . . . ?
P N4 C41 C31 11.4(2) . . . . ?
N3 C31 C41 C42 -168.3(2) . . . . ?
C32 C31 C41 C42 12.8(3) . . . . ?
N3 C31 C41 N4 8.1(2) . . . . ?
C32 C31 C41 N4 -170.8(2) . . . . ?
N4 C41 C42 C43 -3.3(3) . . . . ?
C31 C41 C42 C43 172.8(2) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C41 C42 C43 C46 179.49(19) . . . . ?
C42 C43 C44 C45 2.0(3) . . . . ?
C46 C43 C44 C45 -177.6(2) . . . . ?
C41 N4 C45 C44 -2.9(3) . . . . ?
P N4 C45 C44 173.62(18) . . . . ?
C43 C44 C45 N4 -0.5(4) . . . . ?
C44 C43 C46 C48 -11.1(3) . . . . ?
C42 C43 C46 C48 169.3(2) . . . . ?
C44 C43 C46 C47 109.1(2) . . . . ?
C42 C43 C46 C47 -70.5(3) . . . . ?
C44 C43 C46 C49 -131.8(2) . . . . ?
C42 C43 C46 C49 48.6(3) . . . . ?
O13 S1 C1 F13 -175.3(3) . . . . ?
O11 S1 C1 F13 -53.4(3) . . . . ?
O12 S1 C1 F13 66.3(3) . . . . ?
O13 S1 C1 F12 -56.7(3) . . . . ?
O11 S1 C1 F12 65.2(3) . . . . ?
O12 S1 C1 F12 -175.1(3) . . . . ?
O13 S1 C1 F11 62.0(3) . . . . ?
O11 S1 C1 F11 -176.1(2) . . . . ?
O12 S1 C1 F11 -56.4(3) . . . . ?
O23 S2 C2 F23 -173.7(2) . . . . ?
O21 S2 C2 F23 -52.9(2) . . . . ?
O22 S2 C2 F23 66.3(2) . . . . ?
O23 S2 C2 F21 65.6(2) . . . . ?
O21 S2 C2 F21 -173.7(2) . . . . ?
O22 S2 C2 F21 -54.5(2) . . . . ?
O23 S2 C2 F22 -53.4(2) . . . . ?
O21 S2 C2 F22 67.3(2) . . . . ?
O22 S2 C2 F22 -173.49(18) . . . . ?
O31A S3A C3A F33A 57.2(4) . . . . ?
O32A S3A C3A F33A -62.7(5) . . . . ?
O33A S3A C3A F33A 177.8(4) . . . . ?
O31A S3A C3A F31A 179.7(4) . . . . ?
O32A S3A C3A F31A 59.8(5) . . . . ?
O33A S3A C3A F31A -59.7(5) . . . . ?
O31A S3A C3A F32A -62.0(4) . . . . ?
O32A S3A C3A F32A 178.0(5) . . . . ?
O33A S3A C3A F32A 58.5(5) . . . . ?
O33B S3B C3B F31B 57.8(6) . . . . ?
O32B S3B C3B F31B -62.5(6) . . . . ?
O31B S3B C3B F31B 178.3(6) . . . . ?
O33B S3B C3B F32B -60.9(5) . . . . ?
O32B S3B C3B F32B 178.8(5) . . . . ?
O31B S3B C3B F32B 59.6(6) . . . . ?
O33B S3B C3B F33B 179.5(7) . . . . ?
O32B S3B C3B F33B 59.2(7) . . . . ?
O31B S3B C3B F33B -60.0(7) . . . . ?

_refine_diff_density_max         0.854
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_vic1503
_database_code_depnum_ccdc_archive 'CCDC 1410570'
_audit_update_record             
;
2015-07-05 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 As N4, 3(C F3 O3 S), 2.833(C2 H3 N)'
_chemical_formula_sum            'C44.67 H56.50 As F9 N6.83 O9 S3'
_chemical_formula_weight         1175.23

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.0217(6)
_cell_length_b                   18.4434(8)
_cell_length_c                   31.1243(13)
_cell_angle_alpha                93.9090(6)
_cell_angle_beta                 101.3392(6)
_cell_angle_gamma                99.3536(6)
_cell_volume                     8297.5(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9657
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.22

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             3638
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684427
_exptl_absorpt_correction_T_max  0.745554
_exptl_absorpt_process_details   'TWINABS 2012/1 (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38133
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.671
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             38133
_reflns_number_gt                27925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+2.8233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38133
_refine_ls_number_parameters     1983
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1A As 0.00657(2) 0.77284(2) 0.25286(2) 0.02097(6) Uani 1 1 d . . . . .
N11A N 0.04733(14) 0.82653(11) 0.31803(6) 0.0244(4) Uani 1 1 d . . . . .
N21A N 0.02372(13) 0.87945(11) 0.24261(6) 0.0217(4) Uani 1 1 d . . . . .
N31A N 0.00027(13) 0.74232(11) 0.18510(6) 0.0224(4) Uani 1 1 d . . . . .
N41A N 0.13849(13) 0.76942(11) 0.25193(6) 0.0208(4) Uani 1 1 d . . . . .
C11A C 0.05924(17) 0.90090(14) 0.32145(8) 0.0241(5) Uani 1 1 d . . . . .
C12A C 0.08263(19) 0.94201(15) 0.36208(8) 0.0305(6) Uani 1 1 d . . . . .
H12A H 0.0917 0.9944 0.3638 0.037 Uiso 1 1 calc R U . . .
C13A C 0.09300(19) 0.90716(15) 0.40065(8) 0.0308(6) Uani 1 1 d . . . . .
C14A C 0.07419(18) 0.83021(15) 0.39595(8) 0.0303(6) Uani 1 1 d . . . . .
H14A H 0.0768 0.8042 0.4214 0.036 Uiso 1 1 calc R U . . .
C15A C 0.05190(17) 0.79150(14) 0.35471(8) 0.0269(5) Uani 1 1 d . . . . .
H15A H 0.0395 0.7390 0.3521 0.032 Uiso 1 1 calc R U . . .
C16A C 0.1276(2) 0.95295(17) 0.44550(9) 0.0413(7) Uani 1 1 d . . . . .
C17A C 0.0684(3) 1.01271(19) 0.44984(10) 0.0540(9) Uani 1 1 d . . . . .
H17A H 0.0909 1.0418 0.4786 0.081 Uiso 1 1 calc R U . . .
H17B H 0.0726 1.0453 0.4264 0.081 Uiso 1 1 calc R U . . .
H17C H 0.0040 0.9891 0.4472 0.081 Uiso 1 1 calc R U . . .
C18A C 0.1242(3) 0.90421(19) 0.48349(9) 0.0618(11) Uani 1 1 d . . . . .
H18A H 0.1467 0.9350 0.5117 0.093 Uiso 1 1 calc R U . . .
H18B H 0.0604 0.8796 0.4817 0.093 Uiso 1 1 calc R U . . .
H18C H 0.1632 0.8670 0.4813 0.093 Uiso 1 1 calc R U . . .
C19A C 0.2282(2) 0.99026(18) 0.44807(11) 0.0518(9) Uani 1 1 d . . . . .
H19A H 0.2521 1.0200 0.4765 0.078 Uiso 1 1 calc R U . . .
H19B H 0.2659 0.9523 0.4450 0.078 Uiso 1 1 calc R U . . .
H19C H 0.2306 1.0222 0.4243 0.078 Uiso 1 1 calc R U . . .
C21A C 0.04500(16) 0.93097(14) 0.27842(8) 0.0238(5) Uani 1 1 d . . . . .
C22A C 0.05076(18) 1.00499(14) 0.27365(8) 0.0284(6) Uani 1 1 d . . . . .
H22A H 0.0646 1.0395 0.2992 0.034 Uiso 1 1 calc R U . . .
C23A C 0.03669(17) 1.03041(14) 0.23202(8) 0.0270(5) Uani 1 1 d . . . . .
C24A C 0.01506(18) 0.97644(15) 0.19634(8) 0.0300(6) Uani 1 1 d . . . . .
H24A H 0.0043 0.9907 0.1673 0.036 Uiso 1 1 calc R U . . .
C25A C 0.00897(17) 0.90329(14) 0.20232(8) 0.0265(5) Uani 1 1 d . . . . .
H25A H -0.0062 0.8680 0.1771 0.032 Uiso 1 1 calc R U . . .
C26A C 0.04196(19) 1.11295(15) 0.22664(9) 0.0326(6) Uani 1 1 d . . . . .
C27A C -0.0548(2) 1.13057(18) 0.22529(13) 0.0530(9) Uani 1 1 d . . . . .
H27A H -0.0986 1.1004 0.2005 0.080 Uiso 1 1 calc R U . . .
H27B H -0.0737 1.1195 0.2529 0.080 Uiso 1 1 calc R U . . .
H27C H -0.0540 1.1830 0.2216 0.080 Uiso 1 1 calc R U . . .
C28A C 0.1089(2) 1.16047(16) 0.26544(10) 0.0441(8) Uani 1 1 d . . . . .
H28A H 0.0894 1.1493 0.2929 0.066 Uiso 1 1 calc R U . . .
H28B H 0.1711 1.1498 0.2667 0.066 Uiso 1 1 calc R U . . .
H28C H 0.1091 1.2128 0.2617 0.066 Uiso 1 1 calc R U . . .
C29A C 0.0732(3) 1.13110(18) 0.18416(11) 0.0578(10) Uani 1 1 d . . . . .
H29A H 0.0307 1.1009 0.1590 0.087 Uiso 1 1 calc R U . . .
H29B H 0.0735 1.1835 0.1806 0.087 Uiso 1 1 calc R U . . .
H29C H 0.1356 1.1206 0.1856 0.087 Uiso 1 1 calc R U . . .
C31A C 0.07975(16) 0.72849(13) 0.17536(8) 0.0218(5) Uani 1 1 d . . . . .
C32A C 0.08221(17) 0.69612(14) 0.13439(8) 0.0271(5) Uani 1 1 d . . . . .
H32A H 0.1392 0.6879 0.1280 0.032 Uiso 1 1 calc R U . . .
C33A C 0.00054(17) 0.67544(14) 0.10232(8) 0.0279(6) Uani 1 1 d . . . . .
C34A C -0.08119(17) 0.68773(14) 0.11395(8) 0.0277(5) Uani 1 1 d . . . . .
H34A H -0.1383 0.6732 0.0934 0.033 Uiso 1 1 calc R U . . .
C35A C -0.07923(16) 0.72103(14) 0.15528(8) 0.0252(5) Uani 1 1 d . . . . .
H35A H -0.1354 0.7291 0.1628 0.030 Uiso 1 1 calc R U . . .
C36A C 0.00456(19) 0.64367(18) 0.05631(9) 0.0402(7) Uani 1 1 d . . . . .
C37A C -0.0918(2) 0.6187(2) 0.02729(11) 0.0656(11) Uani 1 1 d . . . . .
H37A H -0.0866 0.5987 -0.0019 0.098 Uiso 1 1 calc R U . . .
H37B H -0.1270 0.5804 0.0408 0.098 Uiso 1 1 calc R U . . .
H37C H -0.1238 0.6609 0.0244 0.098 Uiso 1 1 calc R U . . .
C38A C 0.0568(2) 0.57856(19) 0.05962(12) 0.0584(10) Uani 1 1 d . . . . .
H38A H 0.0591 0.5584 0.0300 0.088 Uiso 1 1 calc R U . . .
H38B H 0.1197 0.5957 0.0768 0.088 Uiso 1 1 calc R U . . .
H38C H 0.0248 0.5400 0.0742 0.088 Uiso 1 1 calc R U . . .
C39A C 0.0582(2) 0.7060(2) 0.03551(10) 0.0533(9) Uani 1 1 d . . . . .
H39A H 0.0623 0.6877 0.0058 0.080 Uiso 1 1 calc R U . . .
H39B H 0.0258 0.7481 0.0339 0.080 Uiso 1 1 calc R U . . .
H39C H 0.1205 0.7217 0.0537 0.080 Uiso 1 1 calc R U . . .
C41A C 0.15893(16) 0.74787(13) 0.21261(8) 0.0225(5) Uani 1 1 d . . . . .
C42A C 0.24848(17) 0.74260(14) 0.20989(8) 0.0255(5) Uani 1 1 d . . . . .
H42A H 0.2613 0.7281 0.1822 0.031 Uiso 1 1 calc R U . . .
C43A C 0.32047(16) 0.75822(14) 0.24701(8) 0.0251(5) Uani 1 1 d . . . . .
C44A C 0.29672(17) 0.77814(14) 0.28652(8) 0.0272(5) Uani 1 1 d . . . . .
H44A H 0.3430 0.7881 0.3128 0.033 Uiso 1 1 calc R U . . .
C45A C 0.20704(17) 0.78367(14) 0.28810(8) 0.0268(5) Uani 1 1 d . . . . .
H45A H 0.1931 0.7980 0.3156 0.032 Uiso 1 1 calc R U . . .
C46A C 0.41990(17) 0.75618(15) 0.24297(9) 0.0305(6) Uani 1 1 d . . . . .
C47A C 0.4272(2) 0.67882(17) 0.22388(11) 0.0468(8) Uani 1 1 d . . . . .
H47A H 0.4910 0.6780 0.2214 0.070 Uiso 1 1 calc R U . . .
H47B H 0.4087 0.6424 0.2434 0.070 Uiso 1 1 calc R U . . .
H47C H 0.3864 0.6668 0.1947 0.070 Uiso 1 1 calc R U . . .
C48A C 0.48709(19) 0.7764(2) 0.28767(10) 0.0458(8) Uani 1 1 d . . . . .
H48A H 0.5500 0.7746 0.2840 0.069 Uiso 1 1 calc R U . . .
H48B H 0.4840 0.8263 0.2994 0.069 Uiso 1 1 calc R U . . .
H48C H 0.4703 0.7411 0.3082 0.069 Uiso 1 1 calc R U . . .
C49A C 0.44503(18) 0.81299(16) 0.21136(9) 0.0352(6) Uani 1 1 d . . . . .
H49A H 0.5086 0.8131 0.2080 0.053 Uiso 1 1 calc R U . . .
H49B H 0.4029 0.7998 0.1826 0.053 Uiso 1 1 calc R U . . .
H49C H 0.4397 0.8622 0.2234 0.053 Uiso 1 1 calc R U . . .
As1B As 0.67263(2) 0.41280(2) 0.57842(2) 0.02131(6) Uani 1 1 d . . . . .
N11B N 0.71522(14) 0.45607(11) 0.64550(6) 0.0245(4) Uani 1 1 d . . . . .
N21B N 0.69322(13) 0.52141(11) 0.57426(6) 0.0218(4) Uani 1 1 d . . . . .
N31B N 0.66400(13) 0.39294(11) 0.50917(6) 0.0223(4) Uani 1 1 d . . . . .
N41B N 0.80303(13) 0.40805(11) 0.57537(6) 0.0220(4) Uani 1 1 d . . . . .
C11B C 0.72530(17) 0.53009(14) 0.65321(8) 0.0251(5) Uani 1 1 d . . . . .
C12B C 0.74339(19) 0.56459(15) 0.69552(8) 0.0324(6) Uani 1 1 d . . . . .
H12B H 0.7493 0.6167 0.7002 0.039 Uiso 1 1 calc R U . . .
C13B C 0.75306(19) 0.52319(16) 0.73147(8) 0.0332(6) Uani 1 1 d . . . . .
C14B C 0.73836(18) 0.44688(15) 0.72239(8) 0.0308(6) Uani 1 1 d . . . . .
H14B H 0.7414 0.4165 0.7459 0.037 Uiso 1 1 calc R U . . .
C15B C 0.71950(17) 0.41516(15) 0.67974(8) 0.0287(6) Uani 1 1 d . . . . .
H15B H 0.7092 0.3629 0.6742 0.034 Uiso 1 1 calc R U . . .
C16B C 0.7775(2) 0.56072(18) 0.77865(9) 0.0474(8) Uani 1 1 d . . . . .
C17B C 0.6915(4) 0.5894(3) 0.78782(12) 0.0988(18) Uani 1 1 d . . . . .
H17D H 0.6731 0.6232 0.7661 0.148 Uiso 1 1 calc R U . . .
H17E H 0.6408 0.5475 0.7857 0.148 Uiso 1 1 calc R U . . .
H17F H 0.7059 0.6156 0.8175 0.148 Uiso 1 1 calc R U . . .
C18B C 0.8583(4) 0.6241(3) 0.78220(12) 0.109(2) Uani 1 1 d . . . . .
H18D H 0.8417 0.6581 0.7604 0.164 Uiso 1 1 calc R U . . .
H18E H 0.8728 0.6505 0.8118 0.164 Uiso 1 1 calc R U . . .
H18F H 0.9122 0.6044 0.7767 0.164 Uiso 1 1 calc R U . . .
C19B C 0.8044(3) 0.5086(2) 0.81266(9) 0.0547(9) Uani 1 1 d . . . . .
H19D H 0.7529 0.4675 0.8107 0.082 Uiso 1 1 calc R U . . .
H19E H 0.8585 0.4892 0.8070 0.082 Uiso 1 1 calc R U . . .
H19F H 0.8192 0.5353 0.8422 0.082 Uiso 1 1 calc R U . . .
C21B C 0.71412(17) 0.56725(14) 0.61252(8) 0.0241(5) Uani 1 1 d . . . . .
C22B C 0.72391(18) 0.64272(14) 0.61207(8) 0.0288(6) Uani 1 1 d . . . . .
H22B H 0.7386 0.6733 0.6392 0.035 Uiso 1 1 calc R U . . .
C23B C 0.71284(17) 0.67523(14) 0.57272(8) 0.0267(5) Uani 1 1 d . . . . .
C24B C 0.69054(18) 0.62701(14) 0.53440(8) 0.0291(6) Uani 1 1 d . . . . .
H24B H 0.6816 0.6463 0.5067 0.035 Uiso 1 1 calc R U . . .
C25B C 0.68110(17) 0.55205(14) 0.53577(8) 0.0267(5) Uani 1 1 d . . . . .
H25B H 0.6656 0.5207 0.5089 0.032 Uiso 1 1 calc R U . . .
C26B C 0.72191(18) 0.75882(14) 0.57142(9) 0.0306(6) Uani 1 1 d . . . . .
C27B C 0.6254(2) 0.77754(18) 0.56628(14) 0.0596(10) Uani 1 1 d . . . . .
H27D H 0.5859 0.7510 0.5390 0.089 Uiso 1 1 calc R U . . .
H27E H 0.5992 0.7627 0.5915 0.089 Uiso 1 1 calc R U . . .
H27F H 0.6290 0.8309 0.5650 0.089 Uiso 1 1 calc R U . . .
C28B C 0.7828(2) 0.80034(16) 0.61393(10) 0.0438(7) Uani 1 1 d . . . . .
H28D H 0.8450 0.7885 0.6174 0.066 Uiso 1 1 calc R U . . .
H28E H 0.7861 0.8536 0.6126 0.066 Uiso 1 1 calc R U . . .
H28F H 0.7564 0.7855 0.6391 0.066 Uiso 1 1 calc R U . . .
C29B C 0.7648(3) 0.78335(17) 0.53262(10) 0.0513(9) Uani 1 1 d . . . . .
H29D H 0.8268 0.7711 0.5362 0.077 Uiso 1 1 calc R U . . .
H29E H 0.7261 0.7578 0.5050 0.077 Uiso 1 1 calc R U . . .
H29F H 0.7689 0.8368 0.5319 0.077 Uiso 1 1 calc R U . . .
C31B C 0.74277(16) 0.38185(13) 0.49770(8) 0.0229(5) Uani 1 1 d . . . . .
C32B C 0.74492(17) 0.35992(14) 0.45446(8) 0.0261(5) Uani 1 1 d . . . . .
H32B H 0.8014 0.3529 0.4469 0.031 Uiso 1 1 calc R U . . .
C33B C 0.66361(17) 0.34823(14) 0.42204(8) 0.0273(5) Uani 1 1 d . . . . .
C34B C 0.58259(17) 0.35780(14) 0.43527(8) 0.0269(5) Uani 1 1 d . . . . .
H34B H 0.5258 0.3492 0.4143 0.032 Uiso 1 1 calc R U . . .
C35B C 0.58459(17) 0.37991(14) 0.47895(8) 0.0272(5) Uani 1 1 d . . . . .
H35B H 0.5288 0.3859 0.4876 0.033 Uiso 1 1 calc R U . . .
C36B C 0.66756(19) 0.32813(16) 0.37407(9) 0.0345(6) Uani 1 1 d . . . . .
C37B C 0.5703(2) 0.3074(2) 0.34460(10) 0.0539(9) Uani 1 1 d . . . . .
H37D H 0.5372 0.3487 0.3467 0.081 Uiso 1 1 calc R U . . .
H37E H 0.5751 0.2966 0.3140 0.081 Uiso 1 1 calc R U . . .
H37F H 0.5365 0.2636 0.3543 0.081 Uiso 1 1 calc R U . . .
C38B C 0.7191(2) 0.26374(18) 0.37072(10) 0.0499(8) Uani 1 1 d . . . . .
H38D H 0.7212 0.2513 0.3399 0.075 Uiso 1 1 calc R U . . .
H38E H 0.7821 0.2779 0.3883 0.075 Uiso 1 1 calc R U . . .
H38F H 0.6870 0.2207 0.3818 0.075 Uiso 1 1 calc R U . . .
C39B C 0.7205(2) 0.39618(18) 0.35873(9) 0.0468(8) Uani 1 1 d . . . . .
H39D H 0.6877 0.4376 0.3608 0.070 Uiso 1 1 calc R U . . .
H39E H 0.7826 0.4093 0.3774 0.070 Uiso 1 1 calc R U . . .
H39F H 0.7253 0.3852 0.3281 0.070 Uiso 1 1 calc R U . . .
C41B C 0.82241(16) 0.39321(13) 0.53498(8) 0.0225(5) Uani 1 1 d . . . . .
C42B C 0.91070(17) 0.38788(14) 0.53061(8) 0.0261(5) Uani 1 1 d . . . . .
H42B H 0.9227 0.3784 0.5021 0.031 Uiso 1 1 calc R U . . .
C43B C 0.98285(16) 0.39626(13) 0.56755(8) 0.0245(5) Uani 1 1 d . . . . .
C44B C 0.96024(17) 0.40920(14) 0.60844(8) 0.0273(5) Uani 1 1 d . . . . .
H44B H 1.0067 0.4137 0.6345 0.033 Uiso 1 1 calc R U . . .
C45B C 0.87143(17) 0.41548(14) 0.61147(8) 0.0259(5) Uani 1 1 d . . . . .
H45B H 0.8581 0.4253 0.6397 0.031 Uiso 1 1 calc R U . . .
C46B C 1.08072(17) 0.39274(15) 0.56230(9) 0.0306(6) Uani 1 1 d . . . . .
C47B C 1.0820(2) 0.31918(17) 0.53641(11) 0.0475(8) Uani 1 1 d . . . . .
H47D H 1.1451 0.3171 0.5331 0.071 Uiso 1 1 calc R U . . .
H47E H 1.0602 0.2782 0.5524 0.071 Uiso 1 1 calc R U . . .
H47F H 1.0414 0.3153 0.5072 0.071 Uiso 1 1 calc R U . . .
C48B C 1.11098(19) 0.45771(16) 0.53687(9) 0.0361(6) Uani 1 1 d . . . . .
H48D H 1.1740 0.4572 0.5329 0.054 Uiso 1 1 calc R U . . .
H48E H 1.0691 0.4531 0.5080 0.054 Uiso 1 1 calc R U . . .
H48F H 1.1092 0.5043 0.5535 0.054 Uiso 1 1 calc R U . . .
C49B C 1.14780(19) 0.4002(2) 0.60718(10) 0.0482(8) Uani 1 1 d . . . . .
H49D H 1.2100 0.3977 0.6026 0.072 Uiso 1 1 calc R U . . .
H49E H 1.1483 0.4477 0.6235 0.072 Uiso 1 1 calc R U . . .
H49F H 1.1278 0.3599 0.6241 0.072 Uiso 1 1 calc R U . . .
As1C As 0.34311(2) 0.09181(2) 0.91504(2) 0.02017(6) Uani 1 1 d . . . . .
N11C N 0.38512(13) 0.14555(11) 0.98012(6) 0.0231(4) Uani 1 1 d . . . . .
N21C N 0.36146(13) 0.19820(11) 0.90472(6) 0.0211(4) Uani 1 1 d . . . . .
N31C N 0.33653(13) 0.06063(11) 0.84690(6) 0.0227(4) Uani 1 1 d . . . . .
N41C N 0.47530(13) 0.08786(11) 0.91399(6) 0.0222(4) Uani 1 1 d . . . . .
C11C C 0.40199(16) 0.21992(14) 0.98347(8) 0.0238(5) Uani 1 1 d . . . . .
C12C C 0.43131(18) 0.26104(14) 1.02398(8) 0.0285(6) Uani 1 1 d . . . . .
H12C H 0.4427 0.3134 1.0256 0.034 Uiso 1 1 calc R U . . .
C13C C 0.44436(18) 0.22626(15) 1.06269(8) 0.0288(6) Uani 1 1 d . . . . .
C14C C 0.41928(18) 0.14948(15) 1.05804(8) 0.0297(6) Uani 1 1 d . . . . .
H14C H 0.4221 0.1237 1.0835 0.036 Uiso 1 1 calc R U . . .
C15C C 0.39050(17) 0.11070(14) 1.01688(8) 0.0269(5) Uani 1 1 d . . . . .
H15C H 0.3742 0.0584 1.0144 0.032 Uiso 1 1 calc R U . . .
C16C C 0.4875(2) 0.27137(16) 1.10707(8) 0.0351(6) Uani 1 1 d . . . . .
C17C C 0.4274(2) 0.32917(17) 1.11560(10) 0.0447(8) Uani 1 1 d . . . . .
H17G H 0.4547 0.3583 1.1440 0.067 Uiso 1 1 calc R U . . .
H17H H 0.4243 0.3620 1.0921 0.067 Uiso 1 1 calc R U . . .
H17I H 0.3650 0.3039 1.1161 0.067 Uiso 1 1 calc R U . . .
C18C C 0.5842(2) 0.31118(17) 1.10555(10) 0.0437(7) Uani 1 1 d . . . . .
H18G H 0.6124 0.3403 1.1339 0.066 Uiso 1 1 calc R U . . .
H18H H 0.6222 0.2747 1.0997 0.066 Uiso 1 1 calc R U . . .
H18I H 0.5801 0.3441 1.0821 0.066 Uiso 1 1 calc R U . . .
C19C C 0.4937(3) 0.22181(18) 1.14490(9) 0.0489(8) Uani 1 1 d . . . . .
H19G H 0.5216 0.2522 1.1729 0.073 Uiso 1 1 calc R U . . .
H19H H 0.4317 0.1966 1.1460 0.073 Uiso 1 1 calc R U . . .
H19I H 0.5319 0.1850 1.1399 0.073 Uiso 1 1 calc R U . . .
C21C C 0.38602(16) 0.24979(14) 0.94051(8) 0.0234(5) Uani 1 1 d . . . . .
C22C C 0.39354(18) 0.32402(14) 0.93558(8) 0.0287(6) Uani 1 1 d . . . . .
H22C H 0.4096 0.3588 0.9610 0.034 Uiso 1 1 calc R U . . .
C23C C 0.37815(17) 0.34915(14) 0.89411(9) 0.0283(6) Uani 1 1 d . . . . .
C24C C 0.35270(18) 0.29504(15) 0.85830(8) 0.0301(6) Uani 1 1 d . . . . .
H24C H 0.3408 0.3093 0.8293 0.036 Uiso 1 1 calc R U . . .
C25C C 0.34450(17) 0.22146(14) 0.86431(8) 0.0269(5) Uani 1 1 d . . . . .
H25C H 0.3263 0.1859 0.8392 0.032 Uiso 1 1 calc R U . . .
C26C C 0.3854(2) 0.43171(15) 0.88826(9) 0.0344(6) Uani 1 1 d . . . . .
C27C C 0.2888(2) 0.45098(18) 0.88675(13) 0.0554(9) Uani 1 1 d . . . . .
H27G H 0.2446 0.4213 0.8619 0.083 Uiso 1 1 calc R U . . .
H27H H 0.2694 0.4403 0.9143 0.083 Uiso 1 1 calc R U . . .
H27I H 0.2909 0.5036 0.8831 0.083 Uiso 1 1 calc R U . . .
C28C C 0.4531(2) 0.47817(16) 0.92697(11) 0.0446(8) Uani 1 1 d . . . . .
H28G H 0.4331 0.4677 0.9544 0.067 Uiso 1 1 calc R U . . .
H28H H 0.5147 0.4660 0.9283 0.067 Uiso 1 1 calc R U . . .
H28I H 0.4552 0.5307 0.9231 0.067 Uiso 1 1 calc R U . . .
C29C C 0.4178(3) 0.44881(18) 0.84596(11) 0.0565(9) Uani 1 1 d . . . . .
H29G H 0.3747 0.4192 0.8207 0.085 Uiso 1 1 calc R U . . .
H29H H 0.4200 0.5014 0.8424 0.085 Uiso 1 1 calc R U . . .
H29I H 0.4795 0.4368 0.8476 0.085 Uiso 1 1 calc R U . . .
C31C C 0.41563(16) 0.04515(13) 0.83759(8) 0.0227(5) Uani 1 1 d . . . . .
C32C C 0.41894(17) 0.01196(14) 0.79700(8) 0.0282(6) Uani 1 1 d . . . . .
H32C H 0.4760 0.0029 0.7910 0.034 Uiso 1 1 calc R U . . .
C33C C 0.33761(18) -0.00837(14) 0.76467(8) 0.0295(6) Uani 1 1 d . . . . .
C34C C 0.25645(17) 0.00618(15) 0.77560(8) 0.0297(6) Uani 1 1 d . . . . .
H34C H 0.1998 -0.0073 0.7546 0.036 Uiso 1 1 calc R U . . .
C35C C 0.25737(17) 0.04012(14) 0.81680(8) 0.0258(5) Uani 1 1 d . . . . .
H35C H 0.2011 0.0490 0.8239 0.031 Uiso 1 1 calc R U . . .
C36C C 0.3426(2) -0.04122(18) 0.71922(10) 0.0433(8) Uani 1 1 d . . . . .
C37C C 0.2467(2) -0.0689(2) 0.69031(10) 0.0639(11) Uani 1 1 d . . . . .
H37G H 0.2527 -0.0897 0.6614 0.096 Uiso 1 1 calc R U . . .
H37H H 0.2128 -0.1072 0.7043 0.096 Uiso 1 1 calc R U . . .
H37I H 0.2130 -0.0277 0.6867 0.096 Uiso 1 1 calc R U . . .
C38C C 0.3947(2) 0.0206(2) 0.69801(10) 0.0576(10) Uani 1 1 d . . . . .
H38G H 0.3995 0.0017 0.6685 0.086 Uiso 1 1 calc R U . . .
H38H H 0.3611 0.0620 0.6958 0.086 Uiso 1 1 calc R U . . .
H38I H 0.4567 0.0376 0.7162 0.086 Uiso 1 1 calc R U . . .
C39C C 0.3965(2) -0.1052(2) 0.72341(12) 0.0639(11) Uani 1 1 d . . . . .
H39G H 0.3993 -0.1260 0.6940 0.096 Uiso 1 1 calc R U . . .
H39H H 0.4592 -0.0869 0.7405 0.096 Uiso 1 1 calc R U . . .
H39I H 0.3653 -0.1436 0.7384 0.096 Uiso 1 1 calc R U . . .
C41C C 0.49502(16) 0.06465(13) 0.87480(8) 0.0231(5) Uani 1 1 d . . . . .
C42C C 0.58399(17) 0.05815(14) 0.87165(8) 0.0263(5) Uani 1 1 d . . . . .
H42C H 0.5960 0.0427 0.8439 0.032 Uiso 1 1 calc R U . . .
C43C C 0.65636(17) 0.07399(14) 0.90860(8) 0.0264(5) Uani 1 1 d . . . . .
C44C C 0.63416(17) 0.09605(15) 0.94821(8) 0.0295(6) Uani 1 1 d . . . . .
H44C H 0.6810 0.1067 0.9743 0.035 Uiso 1 1 calc R U . . .
C45C C 0.54453(17) 0.10270(14) 0.94999(8) 0.0277(5) Uani 1 1 d . . . . .
H45C H 0.5313 0.1182 0.9774 0.033 Uiso 1 1 calc R U . . .
C46C C 0.75448(18) 0.06846(16) 0.90421(9) 0.0326(6) Uani 1 1 d . . . . .
C47C C 0.7569(2) -0.01076(18) 0.88667(12) 0.0513(8) Uani 1 1 d . . . . .
H47G H 0.8199 -0.0145 0.8838 0.077 Uiso 1 1 calc R U . . .
H47H H 0.7375 -0.0450 0.9072 0.077 Uiso 1 1 calc R U . . .
H47I H 0.7150 -0.0234 0.8578 0.077 Uiso 1 1 calc R U . . .
C48C C 0.78193(18) 0.12258(17) 0.87168(9) 0.0366(7) Uani 1 1 d . . . . .
H48G H 0.8449 0.1201 0.8683 0.055 Uiso 1 1 calc R U . . .
H48H H 0.7392 0.1093 0.8430 0.055 Uiso 1 1 calc R U . . .
H48I H 0.7792 0.1729 0.8830 0.055 Uiso 1 1 calc R U . . .
C49C C 0.82288(19) 0.0892(2) 0.94879(10) 0.0477(8) Uani 1 1 d . . . . .
H49G H 0.8852 0.0852 0.9450 0.072 Uiso 1 1 calc R U . . .
H49H H 0.8220 0.1401 0.9598 0.072 Uiso 1 1 calc R U . . .
H49I H 0.8051 0.0556 0.9699 0.072 Uiso 1 1 calc R U . . .
S1 S 0.01954(5) 0.58211(4) 0.26345(2) 0.03150(15) Uani 1 1 d . . . . .
S2 S -0.21988(4) 0.81445(4) 0.25856(2) 0.02848(14) Uani 1 1 d . . . . .
S3 S 0.29584(5) 0.99242(4) 0.24888(3) 0.03750(17) Uani 1 1 d . . . . .
S4 S 0.68714(5) 0.21670(4) 0.58391(2) 0.03727(17) Uani 1 1 d . . . . .
S5 S 0.44731(4) 0.45529(4) 0.58697(2) 0.02719(14) Uani 1 1 d . . . . .
S6 S 0.96871(5) 0.63278(4) 0.59122(2) 0.03463(16) Uani 1 1 d . . . . .
S7 S 0.34902(5) -0.09936(4) 0.92670(2) 0.03111(15) Uani 1 1 d . . . . .
S8 S 0.11768(4) 0.13462(4) 0.92096(2) 0.02724(14) Uani 1 1 d . . . . .
S9 S 0.63563(5) 0.31029(4) 0.90920(2) 0.03597(16) Uani 1 1 d . . . . .
F11 F -0.12701(17) 0.48987(13) 0.22106(9) 0.0910(8) Uani 1 1 d . . . . .
F12 F -0.14146(14) 0.53947(13) 0.28279(8) 0.0743(7) Uani 1 1 d . . . . .
F13 F -0.14538(14) 0.60273(13) 0.22705(7) 0.0716(6) Uani 1 1 d . . . . .
F21 F -0.27693(15) 0.74789(14) 0.32224(7) 0.0739(7) Uani 1 1 d . . . . .
F22 F -0.29063(15) 0.67673(11) 0.26304(8) 0.0713(6) Uani 1 1 d . . . . .
F23 F -0.15687(13) 0.71378(12) 0.30511(7) 0.0616(6) Uani 1 1 d . . . . .
F31 F 0.27095(16) 1.01924(17) 0.32887(8) 0.0961(9) Uani 1 1 d . . . . .
F32 F 0.38147(17) 0.96021(15) 0.32491(8) 0.0832(7) Uani 1 1 d . . . . .
F33 F 0.39999(16) 1.07589(14) 0.31827(8) 0.0848(8) Uani 1 1 d . . . . .
F41 F 0.5443(2) 0.12452(17) 0.53922(11) 0.1353(13) Uani 1 1 d . . . . .
F42 F 0.52167(17) 0.17772(17) 0.59880(11) 0.1043(9) Uani 1 1 d . . . . .
F43 F 0.52714(19) 0.23903(18) 0.54222(9) 0.1137(11) Uani 1 1 d . . . . .
F51 F 0.38261(13) 0.37241(12) 0.64292(6) 0.0611(6) Uani 1 1 d . . . . .
F52 F 0.37466(15) 0.31497(10) 0.57981(7) 0.0668(6) Uani 1 1 d . . . . .
F53 F 0.50536(13) 0.34510(11) 0.62561(7) 0.0625(6) Uani 1 1 d . . . . .
F61 F 0.94234(16) 0.64027(16) 0.67192(7) 0.0876(8) Uani 1 1 d . . . . .
F62 F 1.07050(16) 0.70438(13) 0.66475(7) 0.0748(7) Uani 1 1 d . . . . .
F63 F 1.05495(15) 0.58628(14) 0.66280(7) 0.0766(7) Uani 1 1 d . . . . .
F71 F 0.20267(17) -0.18754(13) 0.88086(8) 0.0864(8) Uani 1 1 d . . . . .
F72 F 0.18310(14) -0.13642(14) 0.94149(8) 0.0754(7) Uani 1 1 d . . . . .
F73 F 0.18977(14) -0.07268(12) 0.88644(7) 0.0668(6) Uani 1 1 d . . . . .
F81 F 0.05884(14) 0.06678(13) 0.98406(6) 0.0627(6) Uani 1 1 d . . . . .
F82 F 0.04696(14) -0.00353(11) 0.92477(7) 0.0615(5) Uani 1 1 d . . . . .
F83 F 0.18021(12) 0.03403(11) 0.96773(6) 0.0567(5) Uani 1 1 d . . . . .
F91 F 0.71388(17) 0.27329(14) 0.98544(7) 0.0790(7) Uani 1 1 d . . . . .
F92 F 0.74361(14) 0.38887(12) 0.97964(7) 0.0667(6) Uani 1 1 d . . . . .
F93 F 0.61034(16) 0.34013(17) 0.98875(7) 0.0943(9) Uani 1 1 d . . . . .
O11 O 0.02896(15) 0.64912(11) 0.29257(6) 0.0420(5) Uani 1 1 d . . . . .
O12 O 0.04563(17) 0.59612(12) 0.22256(7) 0.0518(6) Uani 1 1 d . . . . .
O13 O 0.05283(14) 0.52295(11) 0.28507(7) 0.0435(5) Uani 1 1 d . . . . .
O21 O -0.17282(13) 0.79051(12) 0.22525(6) 0.0383(5) Uani 1 1 d . . . . .
O22 O -0.16340(15) 0.87067(12) 0.29111(7) 0.0502(6) Uani 1 1 d . . . . .
O23 O -0.31263(13) 0.82450(11) 0.24103(6) 0.0393(5) Uani 1 1 d . . . . .
O31 O 0.37824(14) 0.98792(13) 0.23250(7) 0.0505(6) Uani 1 1 d . . . . .
O32 O 0.25399(16) 1.05471(13) 0.23712(9) 0.0631(7) Uani 1 1 d . . . . .
O33 O 0.23248(15) 0.92436(12) 0.24535(7) 0.0490(5) Uani 1 1 d . . . . .
O41 O 0.69300(15) 0.28409(11) 0.61100(7) 0.0430(5) Uani 1 1 d . . . . .
O42 O 0.7205(2) 0.22704(16) 0.54459(8) 0.0786(9) Uani 1 1 d . . . . .
O43 O 0.71457(17) 0.15823(12) 0.60821(7) 0.0537(6) Uani 1 1 d . . . . .
O51 O 0.49681(13) 0.43916(12) 0.55302(6) 0.0393(5) Uani 1 1 d . . . . .
O52 O 0.50218(15) 0.50432(12) 0.62369(7) 0.0475(5) Uani 1 1 d . . . . .
O53 O 0.35616(13) 0.46908(11) 0.57031(6) 0.0372(5) Uani 1 1 d . . . . .
O61 O 1.05178(14) 0.63334(12) 0.57434(7) 0.0443(5) Uani 1 1 d . . . . .
O62 O 0.90428(14) 0.56392(12) 0.58239(8) 0.0492(6) Uani 1 1 d . . . . .
O63 O 0.92830(15) 0.69694(12) 0.58470(8) 0.0521(6) Uani 1 1 d . . . . .
O71 O 0.35946(15) -0.03136(11) 0.95493(6) 0.0414(5) Uani 1 1 d . . . . .
O72 O 0.38149(17) -0.08873(13) 0.88696(7) 0.0523(6) Uani 1 1 d . . . . .
O73 O 0.37459(15) -0.15982(11) 0.94993(6) 0.0406(5) Uani 1 1 d . . . . .
O81 O 0.16601(13) 0.11078(11) 0.88792(6) 0.0372(5) Uani 1 1 d . . . . .
O82 O 0.17374(15) 0.19043(12) 0.95377(7) 0.0493(6) Uani 1 1 d . . . . .
O83 O 0.02556(12) 0.14495(11) 0.90300(6) 0.0369(4) Uani 1 1 d . . . . .
O91 O 0.60180(17) 0.37610(13) 0.89750(8) 0.0589(6) Uani 1 1 d . . . . .
O92 O 0.56599(14) 0.24531(12) 0.90455(7) 0.0476(5) Uani 1 1 d . . . . .
O93 O 0.71677(14) 0.29993(13) 0.89322(7) 0.0506(6) Uani 1 1 d . . . . .
C1 C -0.1049(2) 0.55141(19) 0.24793(12) 0.0492(8) Uani 1 1 d . . . . .
C2 C -0.2369(2) 0.73423(19) 0.28881(11) 0.0450(8) Uani 1 1 d . . . . .
C3 C 0.3391(2) 1.0130(2) 0.30785(12) 0.0556(9) Uani 1 1 d . . . . .
C4 C 0.5616(3) 0.1869(2) 0.56550(15) 0.0737(12) Uani 1 1 d . . . . .
C5 C 0.4261(2) 0.36741(17) 0.61005(10) 0.0402(7) Uani 1 1 d . . . . .
C6 C 1.0112(2) 0.6412(2) 0.65059(12) 0.0530(9) Uani 1 1 d . . . . .
C7 C 0.2244(2) -0.12602(19) 0.90812(11) 0.0487(8) Uani 1 1 d . . . . .
C8 C 0.0998(2) 0.05367(18) 0.95120(10) 0.0407(7) Uani 1 1 d . . . . .
C9 C 0.6775(2) 0.3292(2) 0.96852(11) 0.0503(9) Uani 1 1 d . . . . .
N1S N 0.6654(2) 0.72927(17) 0.69826(10) 0.0603(8) Uani 1 1 d D . . . .
C1S C 0.6455(2) 0.75490(18) 0.72721(10) 0.0472(8) Uani 1 1 d D . . . .
C2S C 0.6192(3) 0.7873(2) 0.76607(12) 0.0709(12) Uani 1 1 d D . . . .
H2S1 H 0.5597 0.7597 0.7692 0.085 Uiso 1 1 calc R U . . .
H2S2 H 0.6139 0.8390 0.7627 0.085 Uiso 1 1 calc R U . . .
H2S3 H 0.6663 0.7850 0.7924 0.085 Uiso 1 1 calc R U . . .
N2SA N 0.0264(7) 0.3836(6) 0.0846(4) 0.0913(18) Uiso 0.5 1 d D . P A 1
C3SA C -0.0302(7) 0.3980(6) 0.0994(4) 0.093(2) Uiso 0.5 1 d D . P A 1
C4SA C -0.0934(10) 0.4296(9) 0.1226(5) 0.195(6) Uiso 0.5 1 d D . P A 1
H4S1 H -0.1014 0.4029 0.1473 0.234 Uiso 0.5 1 calc R U P A 1
H4S2 H -0.1521 0.4262 0.1028 0.234 Uiso 0.5 1 calc R U P A 1
H4S3 H -0.0682 0.4806 0.1326 0.234 Uiso 0.5 1 calc R U P A 1
N2SB N 0.0161(7) 0.3677(7) 0.0901(4) 0.0913(18) Uiso 0.5 1 d D . P B 2
C3SB C -0.0563(7) 0.3730(6) 0.0890(4) 0.093(2) Uiso 0.5 1 d D . P B 2
C4SB C -0.1521(8) 0.3761(10) 0.0914(6) 0.195(6) Uiso 0.5 1 d D . P B 2
H4S4 H -0.1926 0.3360 0.0723 0.234 Uiso 0.5 1 calc R U P B 2
H4S5 H -0.1669 0.4222 0.0824 0.234 Uiso 0.5 1 calc R U P B 2
H4S6 H -0.1594 0.3720 0.1212 0.234 Uiso 0.5 1 calc R U P B 2
N3SA N 0.1385(11) 0.1436(8) 0.5504(5) 0.106(2) Uiso 0.5 1 d . . P C 1
C5SA C 0.2015(8) 0.1340(6) 0.5788(4) 0.074(3) Uiso 0.5 1 d . . P C 1
C6SA C 0.2846(9) 0.1255(8) 0.6039(5) 0.129(5) Uiso 0.5 1 d . . P C 1
H6S1 H 0.3145 0.0956 0.5869 0.154 Uiso 0.5 1 calc R U P C 1
H6S2 H 0.2741 0.1018 0.6295 0.154 Uiso 0.5 1 calc R U P C 1
H6S3 H 0.3231 0.1730 0.6130 0.154 Uiso 0.5 1 calc R U P C 1
N3SB N 0.1232(11) 0.1411(9) 0.5592(5) 0.106(2) Uiso 0.5 1 d . . P D 2
C5SB C 0.1686(9) 0.1202(7) 0.5791(4) 0.077(3) Uiso 0.5 1 d . . P D 2
C6SB C 0.2301(9) 0.0894(7) 0.6117(4) 0.116(4) Uiso 0.5 1 d . . P D 2
H6S4 H 0.2757 0.1294 0.6299 0.139 Uiso 0.5 1 calc R U P D 2
H6S5 H 0.2619 0.0561 0.5969 0.139 Uiso 0.5 1 calc R U P D 2
H6S6 H 0.1945 0.0618 0.6305 0.139 Uiso 0.5 1 calc R U P D 2
N4SA N 0.6945(8) 0.0765(6) 0.4200(4) 0.103(2) Uiso 0.5 1 d . . P E 1
C7SA C 0.6338(7) 0.0871(5) 0.4283(3) 0.064(2) Uiso 0.5 1 d . . P E 1
C8SA C 0.5562(10) 0.1177(8) 0.4375(5) 0.148(5) Uiso 0.5 1 d . . P E 1
H8S1 H 0.5372 0.1496 0.4147 0.177 Uiso 0.5 1 calc R U P E 1
H8S2 H 0.5739 0.1468 0.4664 0.177 Uiso 0.5 1 calc R U P E 1
H8S3 H 0.5048 0.0775 0.4375 0.177 Uiso 0.5 1 calc R U P E 1
N4SB N 0.6763(9) 0.0511(6) 0.4245(4) 0.103(2) Uiso 0.5 1 d . . P F 2
C7SB C 0.6020(8) 0.0560(6) 0.4263(3) 0.081(3) Uiso 0.5 1 d . . P F 2
C8SB C 0.5043(9) 0.0472(8) 0.4291(5) 0.134(5) Uiso 0.5 1 d . . P F 2
H8S4 H 0.4783 -0.0055 0.4272 0.161 Uiso 0.5 1 calc R U P F 2
H8S5 H 0.4703 0.0694 0.4047 0.161 Uiso 0.5 1 calc R U P F 2
H8S6 H 0.4993 0.0719 0.4572 0.161 Uiso 0.5 1 calc R U P F 2
N5S N 0.1094(5) 0.6791(4) 0.8038(3) 0.092(2) Uiso 0.5 1 d D . P . .
C9S C 0.1696(6) 0.6969(5) 0.7891(3) 0.086(3) Uiso 0.5 1 d D . P . .
C10S C 0.2452(7) 0.7374(6) 0.7719(4) 0.127(4) Uiso 0.5 1 d D . P . .
H10A H 0.2197 0.7634 0.7472 0.152 Uiso 0.5 1 calc R U P . .
H10B H 0.2814 0.7026 0.7618 0.152 Uiso 0.5 1 calc R U P . .
H10C H 0.2850 0.7733 0.7953 0.152 Uiso 0.5 1 calc R U P . .
N6S N 0.0151(2) 0.89551(18) 0.64716(10) 0.0603(8) Uani 1 1 d . . . . .
C11S C 0.0421(2) 0.87016(18) 0.61964(11) 0.0430(7) Uani 1 1 d . . . . .
C12S C 0.0765(2) 0.83858(19) 0.58315(11) 0.0543(9) Uani 1 1 d . . . . .
H12D H 0.0328 0.8396 0.5554 0.065 Uiso 1 1 calc R U . . .
H12E H 0.0830 0.7874 0.5875 0.065 Uiso 1 1 calc R U . . .
H12F H 0.1366 0.8676 0.5821 0.065 Uiso 1 1 calc R U . . .
N7S N 0.3290(2) 0.42151(18) 0.01417(10) 0.0599(8) Uani 1 1 d . . . . .
C13S C 0.2981(2) 0.43837(18) 0.04284(11) 0.0444(8) Uani 1 1 d . . . . .
C14S C 0.2600(2) 0.4595(2) 0.08031(11) 0.0563(9) Uani 1 1 d . . . . .
H14D H 0.2638 0.4217 0.1009 0.068 Uiso 1 1 calc R U . . .
H14E H 0.1954 0.4639 0.0701 0.068 Uiso 1 1 calc R U . . .
H14F H 0.2953 0.5070 0.0952 0.068 Uiso 1 1 calc R U . . .
N8S N 0.2229(4) 0.2174(5) 0.1220(2) 0.186(3) Uani 1 1 d . . . . .
C15S C 0.1606(5) 0.2127(4) 0.0939(2) 0.123(2) Uani 1 1 d . . . . .
C16S C 0.0797(5) 0.2033(4) 0.0598(2) 0.155(3) Uani 1 1 d . . . . .
H16A H 0.0595 0.1507 0.0494 0.186 Uiso 1 1 calc R U . . .
H16B H 0.0934 0.2308 0.0354 0.186 Uiso 1 1 calc R U . . .
H16C H 0.0305 0.2219 0.0713 0.186 Uiso 1 1 calc R U . . .
N9S N 0.4274(4) 0.6195(2) 0.76804(13) 0.1120(16) Uani 1 1 d . . . . .
C17S C 0.4266(4) 0.5653(3) 0.74917(13) 0.0775(13) Uani 1 1 d . . . . .
C18S C 0.4237(4) 0.4960(3) 0.72413(15) 0.1056(19) Uani 1 1 d . . . . .
H18J H 0.3595 0.4746 0.7102 0.127 Uiso 1 1 calc R U . . .
H18K H 0.4497 0.4619 0.7438 0.127 Uiso 1 1 calc R U . . .
H18L H 0.4598 0.5043 0.7013 0.127 Uiso 1 1 calc R U . . .


_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
As1A N21A 1.997(2) . ?
As1A N41A 1.9987(19) . ?
As1A N11A 2.124(2) . ?
As1A N31A 2.1251(19) . ?
As1A O11 2.705(2) . ?
As1A O21 2.7422(19) . ?
N11A C15A 1.345(3) . ?
N11A C11A 1.348(3) . ?
N21A C25A 1.346(3) . ?
N21A C21A 1.365(3) . ?
N31A C35A 1.343(3) . ?
N31A C31A 1.347(3) . ?
N41A C45A 1.346(3) . ?
N41A C41A 1.368(3) . ?
C11A C12A 1.380(3) . ?
C11A C21A 1.475(3) . ?
C12A C13A 1.394(4) . ?
C13A C14A 1.393(4) . ?
C13A C16A 1.531(4) . ?
C14A C15A 1.378(3) . ?
C16A C18A 1.537(4) . ?
C16A C19A 1.539(5) . ?
C16A C17A 1.540(4) . ?
C21A C22A 1.374(3) . ?
C22A C23A 1.397(3) . ?
C23A C24A 1.390(4) . ?
C23A C26A 1.534(4) . ?
C24A C25A 1.365(4) . ?
C26A C28A 1.526(4) . ?
C26A C29A 1.528(4) . ?
C26A C27A 1.534(4) . ?
C31A C32A 1.381(3) . ?
C31A C41A 1.466(3) . ?
C32A C33A 1.400(3) . ?
C33A C34A 1.394(3) . ?
C33A C36A 1.526(4) . ?
C34A C35A 1.380(3) . ?
C36A C37A 1.529(4) . ?
C36A C38A 1.536(4) . ?
C36A C39A 1.548(5) . ?
C41A C42A 1.383(3) . ?
C42A C43A 1.396(3) . ?
C43A C44A 1.388(3) . ?
C43A C46A 1.529(3) . ?
C44A C45A 1.378(3) . ?
C46A C48A 1.532(4) . ?
C46A C47A 1.537(4) . ?
C46A C49A 1.538(4) . ?
As1B N21B 1.994(2) . ?
As1B N41B 1.9953(19) . ?
As1B N11B 2.118(2) . ?
As1B N31B 2.1362(19) . ?
As1B O41 2.683(2) . ?
As1B O51 2.7361(19) . ?
N11B C15B 1.345(3) . ?
N11B C11B 1.348(3) . ?
N21B C25B 1.352(3) . ?
N21B C21B 1.364(3) . ?
N31B C35B 1.342(3) . ?
N31B C31B 1.343(3) . ?
N41B C45B 1.348(3) . ?
N41B C41B 1.365(3) . ?
C11B C12B 1.379(3) . ?
C11B C21B 1.474(3) . ?
C12B C13B 1.395(4) . ?
C13B C14B 1.389(4) . ?
C13B C16B 1.529(4) . ?
C14B C15B 1.370(3) . ?
C16B C19B 1.518(4) . ?
C16B C18B 1.522(5) . ?
C16B C17B 1.541(5) . ?
C21B C22B 1.377(4) . ?
C22B C23B 1.393(4) . ?
C23B C24B 1.388(3) . ?
C23B C26B 1.529(4) . ?
C24B C25B 1.371(4) . ?
C26B C27B 1.525(4) . ?
C26B C28B 1.527(4) . ?
C26B C29B 1.538(4) . ?
C31B C32B 1.387(3) . ?
C31B C41B 1.470(3) . ?
C32B C33B 1.399(3) . ?
C33B C34B 1.393(3) . ?
C33B C36B 1.529(3) . ?
C34B C35B 1.386(3) . ?
C36B C38B 1.528(4) . ?
C36B C39B 1.531(4) . ?
C36B C37B 1.539(4) . ?
C41B C42B 1.378(3) . ?
C42B C43B 1.397(3) . ?
C43B C44B 1.395(3) . ?
C43B C46B 1.522(3) . ?
C44B C45B 1.379(3) . ?
C46B C47B 1.535(4) . ?
C46B C49B 1.537(4) . ?
C46B C48B 1.537(4) . ?
As1C N21C 1.993(2) . ?
As1C N41C 2.0054(19) . ?
As1C N11C 2.122(2) . ?
As1C N31C 2.1380(19) . ?
As1C O71 2.685(2) . ?
As1C O81 2.7152(19) . ?
N11C C15C 1.345(3) . ?
N11C C11C 1.347(3) . ?
N21C C25C 1.347(3) . ?
N21C C21C 1.365(3) . ?
N31C C35C 1.342(3) . ?
N31C C31C 1.346(3) . ?
N41C C45C 1.349(3) . ?
N41C C41C 1.368(3) . ?
C11C C12C 1.379(3) . ?
C11C C21C 1.472(3) . ?
C12C C13C 1.398(4) . ?
C13C C14C 1.395(4) . ?
C13C C16C 1.528(3) . ?
C14C C15C 1.377(3) . ?
C16C C18C 1.530(4) . ?
C16C C19C 1.537(4) . ?
C16C C17C 1.546(4) . ?
C21C C22C 1.377(3) . ?
C22C C23C 1.391(4) . ?
C23C C24C 1.393(4) . ?
C23C C26C 1.535(4) . ?
C24C C25C 1.371(4) . ?
C26C C28C 1.522(4) . ?
C26C C29C 1.526(4) . ?
C26C C27C 1.542(4) . ?
C31C C32C 1.379(3) . ?
C31C C41C 1.467(3) . ?
C32C C33C 1.401(3) . ?
C33C C34C 1.389(3) . ?
C33C C36C 1.521(4) . ?
C34C C35C 1.385(3) . ?
C36C C37C 1.528(4) . ?
C36C C39C 1.534(5) . ?
C36C C38C 1.538(5) . ?
C41C C42C 1.383(3) . ?
C42C C43C 1.396(3) . ?
C43C C44C 1.391(3) . ?
C43C C46C 1.526(3) . ?
C44C C45C 1.383(3) . ?
C46C C47C 1.533(4) . ?
C46C C48C 1.536(4) . ?
C46C C49C 1.538(4) . ?
S1 O13 1.428(2) . ?
S1 O12 1.431(2) . ?
S1 O11 1.452(2) . ?
S1 C1 1.820(3) . ?
S2 O22 1.433(2) . ?
S2 O23 1.4395(19) . ?
S2 O21 1.4480(19) . ?
S2 C2 1.817(3) . ?
S3 O33 1.430(2) . ?
S3 O32 1.432(2) . ?
S3 O31 1.441(2) . ?
S3 C3 1.814(4) . ?
S4 O42 1.424(2) . ?
S4 O43 1.428(2) . ?
S4 O41 1.434(2) . ?
S4 C4 1.839(5) . ?
S5 O52 1.432(2) . ?
S5 O53 1.4354(19) . ?
S5 O51 1.4477(19) . ?
S5 C5 1.824(3) . ?
S6 O63 1.424(2) . ?
S6 O62 1.440(2) . ?
S6 O61 1.445(2) . ?
S6 C6 1.820(4) . ?
S7 O72 1.430(2) . ?
S7 O73 1.4330(19) . ?
S7 O71 1.449(2) . ?
S7 C7 1.821(3) . ?
S8 O82 1.431(2) . ?
S8 O83 1.4351(19) . ?
S8 O81 1.4540(19) . ?
S8 C8 1.830(3) . ?
S9 O91 1.433(2) . ?
S9 O92 1.435(2) . ?
S9 O93 1.439(2) . ?
S9 C9 1.819(3) . ?
F11 C1 1.318(4) . ?
F12 C1 1.325(4) . ?
F13 C1 1.343(4) . ?
F21 C2 1.329(4) . ?
F22 C2 1.331(4) . ?
F23 C2 1.334(3) . ?
F31 C3 1.335(4) . ?
F32 C3 1.331(4) . ?
F33 C3 1.332(4) . ?
F41 C4 1.322(5) . ?
F42 C4 1.303(5) . ?
F43 C4 1.352(5) . ?
F51 C5 1.323(3) . ?
F52 C5 1.329(4) . ?
F53 C5 1.335(3) . ?
F61 C6 1.332(4) . ?
F62 C6 1.335(4) . ?
F63 C6 1.332(4) . ?
F71 C7 1.324(4) . ?
F72 C7 1.320(4) . ?
F73 C7 1.347(4) . ?
F81 C8 1.320(3) . ?
F82 C8 1.331(4) . ?
F83 C8 1.334(3) . ?
F91 C9 1.336(4) . ?
F92 C9 1.332(4) . ?
F93 C9 1.324(4) . ?
N1S C1S 1.104(3) . ?
C1S C2S 1.463(4) . ?
N2SA C3SA 1.104(4) . ?
C3SA C4SA 1.467(4) . ?
N2SB C3SB 1.103(4) . ?
C3SB C4SB 1.465(4) . ?
N3SA C5SA 1.206(18) . ?
C5SA C6SA 1.376(16) . ?
N3SB C5SB 0.973(17) . ?
C5SB C6SB 1.446(17) . ?
N4SA C7SA 1.038(13) . ?
C7SA C8SA 1.442(15) . ?
N4SB C7SB 1.147(15) . ?
C7SB C8SB 1.469(15) . ?
N5S C9S 1.104(4) . ?
C9S C10S 1.467(4) . ?
N6S C11S 1.123(4) . ?
C11S C12S 1.460(4) . ?
N7S C13S 1.131(4) . ?
C13S C14S 1.453(4) . ?
N8S C15S 1.136(8) . ?
C15S C16S 1.426(9) . ?
N9S C17S 1.123(5) . ?
C17S C18S 1.440(6) . ?

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
N21A As1A N41A 91.54(8) . . ?
N21A As1A N11A 77.67(8) . . ?
N41A As1A N11A 89.96(8) . . ?
N21A As1A N31A 90.45(8) . . ?
N41A As1A N31A 77.76(8) . . ?
N11A As1A N31A 162.75(8) . . ?
N21A As1A O11 159.61(7) . . ?
N41A As1A O11 78.97(7) . . ?
N11A As1A O11 84.25(7) . . ?
N31A As1A O11 104.88(7) . . ?
N21A As1A O21 78.78(7) . . ?
N41A As1A O21 160.06(7) . . ?
N11A As1A O21 104.70(7) . . ?
N31A As1A O21 84.85(7) . . ?
O11 As1A O21 115.37(6) . . ?
C15A N11A C11A 119.5(2) . . ?
C15A N11A As1A 124.51(17) . . ?
C11A N11A As1A 115.61(16) . . ?
C25A N21A C21A 118.0(2) . . ?
C25A N21A As1A 123.59(17) . . ?
C21A N21A As1A 118.18(16) . . ?
C35A N31A C31A 119.7(2) . . ?
C35A N31A As1A 123.42(16) . . ?
C31A N31A As1A 115.15(15) . . ?
C45A N41A C41A 118.6(2) . . ?
C45A N41A As1A 123.62(16) . . ?
C41A N41A As1A 117.74(15) . . ?
N11A C11A C12A 121.1(2) . . ?
N11A C11A C21A 113.2(2) . . ?
C12A C11A C21A 125.7(2) . . ?
C11A C12A C13A 120.4(2) . . ?
C14A C13A C12A 117.0(2) . . ?
C14A C13A C16A 122.8(2) . . ?
C12A C13A C16A 120.2(2) . . ?
C15A C14A C13A 120.5(2) . . ?
N11A C15A C14A 121.3(2) . . ?
C13A C16A C18A 111.4(2) . . ?
C13A C16A C19A 107.8(2) . . ?
C18A C16A C19A 109.2(3) . . ?
C13A C16A C17A 109.9(2) . . ?
C18A C16A C17A 109.2(3) . . ?
C19A C16A C17A 109.3(3) . . ?
N21A C21A C22A 121.2(2) . . ?
N21A C21A C11A 115.1(2) . . ?
C22A C21A C11A 123.7(2) . . ?
C21A C22A C23A 121.3(2) . . ?
C24A C23A C22A 116.0(2) . . ?
C24A C23A C26A 122.7(2) . . ?
C22A C23A C26A 121.3(2) . . ?
C25A C24A C23A 121.2(2) . . ?
N21A C25A C24A 122.4(2) . . ?
C28A C26A C29A 108.8(3) . . ?
C28A C26A C27A 108.6(3) . . ?
C29A C26A C27A 110.2(3) . . ?
C28A C26A C23A 111.3(2) . . ?
C29A C26A C23A 110.6(2) . . ?
C27A C26A C23A 107.4(2) . . ?
N31A C31A C32A 121.4(2) . . ?
N31A C31A C41A 113.4(2) . . ?
C32A C31A C41A 125.2(2) . . ?
C31A C32A C33A 119.9(2) . . ?
C34A C33A C32A 117.4(2) . . ?
C34A C33A C36A 123.0(2) . . ?
C32A C33A C36A 119.6(2) . . ?
C35A C34A C33A 120.1(2) . . ?
N31A C35A C34A 121.5(2) . . ?
C33A C36A C37A 111.8(2) . . ?
C33A C36A C38A 109.9(3) . . ?
C37A C36A C38A 109.9(3) . . ?
C33A C36A C39A 107.0(2) . . ?
C37A C36A C39A 109.0(3) . . ?
C38A C36A C39A 109.2(3) . . ?
N41A C41A C42A 120.7(2) . . ?
N41A C41A C31A 115.4(2) . . ?
C42A C41A C31A 123.9(2) . . ?
C41A C42A C43A 121.4(2) . . ?
C44A C43A C42A 116.3(2) . . ?
C44A C43A C46A 123.0(2) . . ?
C42A C43A C46A 120.6(2) . . ?
C45A C44A C43A 121.0(2) . . ?
N41A C45A C44A 122.1(2) . . ?
C43A C46A C48A 111.5(2) . . ?
C43A C46A C47A 110.0(2) . . ?
C48A C46A C47A 109.4(2) . . ?
C43A C46A C49A 107.3(2) . . ?
C48A C46A C49A 109.2(2) . . ?
C47A C46A C49A 109.5(2) . . ?
N21B As1B N41B 91.77(8) . . ?
N21B As1B N11B 77.84(8) . . ?
N41B As1B N11B 90.46(8) . . ?
N21B As1B N31B 90.21(8) . . ?
N41B As1B N31B 77.68(8) . . ?
N11B As1B N31B 162.97(8) . . ?
N21B As1B O41 158.74(7) . . ?
N41B As1B O41 78.39(7) . . ?
N11B As1B O41 83.38(7) . . ?
N31B As1B O41 105.75(7) . . ?
N21B As1B O51 77.42(7) . . ?
N41B As1B O51 158.52(7) . . ?
N11B As1B O51 105.03(7) . . ?
N31B As1B O51 83.78(7) . . ?
O41 As1B O51 117.54(6) . . ?
C15B N11B C11B 119.1(2) . . ?
C15B N11B As1B 124.75(17) . . ?
C11B N11B As1B 115.42(16) . . ?
C25B N21B C21B 118.1(2) . . ?
C25B N21B As1B 123.77(16) . . ?
C21B N21B As1B 117.90(16) . . ?
C35B N31B C31B 120.1(2) . . ?
C35B N31B As1B 124.07(16) . . ?
C31B N31B As1B 114.95(15) . . ?
C45B N41B C41B 118.9(2) . . ?
C45B N41B As1B 122.87(16) . . ?
C41B N41B As1B 118.15(16) . . ?
N11B C11B C12B 121.3(2) . . ?
N11B C11B C21B 113.1(2) . . ?
C12B C11B C21B 125.7(2) . . ?
C11B C12B C13B 120.2(3) . . ?
C14B C13B C12B 117.1(2) . . ?
C14B C13B C16B 121.9(2) . . ?
C12B C13B C16B 121.0(3) . . ?
C15B C14B C13B 120.4(2) . . ?
N11B C15B C14B 121.8(2) . . ?
C19B C16B C18B 108.7(3) . . ?
C19B C16B C13B 112.9(3) . . ?
C18B C16B C13B 108.3(3) . . ?
C19B C16B C17B 108.4(3) . . ?
C18B C16B C17B 111.1(4) . . ?
C13B C16B C17B 107.5(3) . . ?
N21B C21B C22B 121.1(2) . . ?
N21B C21B C11B 115.3(2) . . ?
C22B C21B C11B 123.7(2) . . ?
C21B C22B C23B 121.5(2) . . ?
C24B C23B C22B 116.0(2) . . ?
C24B C23B C26B 121.6(2) . . ?
C22B C23B C26B 122.4(2) . . ?
C25B C24B C23B 121.4(2) . . ?
N21B C25B C24B 122.0(2) . . ?
C27B C26B C28B 109.1(3) . . ?
C27B C26B C23B 107.7(2) . . ?
C28B C26B C23B 111.1(2) . . ?
C27B C26B C29B 110.1(3) . . ?
C28B C26B C29B 108.3(2) . . ?
C23B C26B C29B 110.6(2) . . ?
N31B C31B C32B 121.3(2) . . ?
N31B C31B C41B 113.7(2) . . ?
C32B C31B C41B 125.0(2) . . ?
C31B C32B C33B 119.7(2) . . ?
C34B C33B C32B 117.6(2) . . ?
C34B C33B C36B 123.1(2) . . ?
C32B C33B C36B 119.4(2) . . ?
C35B C34B C33B 120.2(2) . . ?
N31B C35B C34B 121.1(2) . . ?
C38B C36B C33B 110.2(2) . . ?
C38B C36B C39B 109.2(3) . . ?
C33B C36B C39B 107.0(2) . . ?
C38B C36B C37B 109.4(2) . . ?
C33B C36B C37B 111.4(2) . . ?
C39B C36B C37B 109.5(3) . . ?
N41B C41B C42B 121.1(2) . . ?
N41B C41B C31B 115.2(2) . . ?
C42B C41B C31B 123.6(2) . . ?
C41B C42B C43B 120.9(2) . . ?
C44B C43B C42B 116.6(2) . . ?
C44B C43B C46B 122.9(2) . . ?
C42B C43B C46B 120.5(2) . . ?
C45B C44B C43B 120.9(2) . . ?
N41B C45B C44B 121.6(2) . . ?
C43B C46B C47B 109.7(2) . . ?
C43B C46B C49B 111.5(2) . . ?
C47B C46B C49B 109.3(2) . . ?
C43B C46B C48B 107.2(2) . . ?
C47B C46B C48B 110.2(2) . . ?
C49B C46B C48B 108.9(2) . . ?
N21C As1C N41C 91.22(8) . . ?
N21C As1C N11C 77.67(8) . . ?
N41C As1C N11C 89.62(8) . . ?
N21C As1C N31C 90.51(8) . . ?
N41C As1C N31C 77.68(8) . . ?
N11C As1C N31C 162.54(8) . . ?
N21C As1C O71 160.10(7) . . ?
N41C As1C O71 80.73(7) . . ?
N11C As1C O71 84.06(7) . . ?
N31C As1C O71 105.33(7) . . ?
N21C As1C O81 78.76(7) . . ?
N41C As1C O81 159.98(7) . . ?
N11C As1C O81 104.85(7) . . ?
N31C As1C O81 85.05(7) . . ?
O71 As1C O81 113.98(6) . . ?
C15C N11C C11C 119.6(2) . . ?
C15C N11C As1C 124.62(17) . . ?
C11C N11C As1C 115.68(16) . . ?
C25C N21C C21C 118.5(2) . . ?
C25C N21C As1C 123.13(17) . . ?
C21C N21C As1C 118.21(16) . . ?
C35C N31C C31C 119.5(2) . . ?
C35C N31C As1C 123.86(16) . . ?
C31C N31C As1C 114.74(15) . . ?
C45C N41C C41C 118.4(2) . . ?
C45C N41C As1C 123.88(16) . . ?
C41C N41C As1C 117.63(16) . . ?
N11C C11C C12C 121.1(2) . . ?
N11C C11C C21C 113.1(2) . . ?
C12C C11C C21C 125.8(2) . . ?
C11C C12C C13C 120.6(2) . . ?
C14C C13C C12C 116.5(2) . . ?
C14C C13C C16C 123.0(2) . . ?
C12C C13C C16C 120.5(2) . . ?
C15C C14C C13C 120.7(2) . . ?
N11C C15C C14C 121.2(2) . . ?
C13C C16C C18C 108.9(2) . . ?
C13C C16C C19C 111.3(2) . . ?
C18C C16C C19C 109.4(3) . . ?
C13C C16C C17C 109.1(2) . . ?
C18C C16C C17C 109.3(2) . . ?
C19C C16C C17C 108.7(2) . . ?
N21C C21C C22C 121.0(2) . . ?
N21C C21C C11C 115.2(2) . . ?
C22C C21C C11C 123.8(2) . . ?
C21C C22C C23C 121.4(2) . . ?
C22C C23C C24C 116.2(2) . . ?
C22C C23C C26C 121.8(2) . . ?
C24C C23C C26C 122.0(2) . . ?
C25C C24C C23C 121.1(2) . . ?
N21C C25C C24C 121.9(2) . . ?
C28C C26C C29C 108.6(3) . . ?
C28C C26C C23C 110.7(2) . . ?
C29C C26C C23C 110.8(2) . . ?
C28C C26C C27C 108.9(3) . . ?
C29C C26C C27C 110.5(3) . . ?
C23C C26C C27C 107.3(2) . . ?
N31C C31C C32C 121.9(2) . . ?
N31C C31C C41C 113.6(2) . . ?
C32C C31C C41C 124.4(2) . . ?
C31C C32C C33C 119.6(2) . . ?
C34C C33C C32C 117.3(2) . . ?
C34C C33C C36C 123.4(2) . . ?
C32C C33C C36C 119.2(2) . . ?
C35C C34C C33C 120.6(2) . . ?
N31C C35C C34C 121.0(2) . . ?
C33C C36C C37C 111.8(2) . . ?
C33C C36C C39C 110.1(3) . . ?
C37C C36C C39C 109.3(3) . . ?
C33C C36C C38C 106.8(2) . . ?
C37C C36C C38C 109.5(3) . . ?
C39C C36C C38C 109.2(3) . . ?
N41C C41C C42C 121.2(2) . . ?
N41C C41C C31C 115.5(2) . . ?
C42C C41C C31C 123.3(2) . . ?
C41C C42C C43C 120.9(2) . . ?
C44C C43C C42C 116.7(2) . . ?
C44C C43C C46C 123.1(2) . . ?
C42C C43C C46C 120.2(2) . . ?
C45C C44C C43C 120.7(2) . . ?
N41C C45C C44C 122.1(2) . . ?
C43C C46C C47C 109.2(2) . . ?
C43C C46C C48C 107.9(2) . . ?
C47C C46C C48C 110.1(2) . . ?
C43C C46C C49C 111.2(2) . . ?
C47C C46C C49C 109.4(2) . . ?
C48C C46C C49C 108.9(2) . . ?
O13 S1 O12 116.98(13) . . ?
O13 S1 O11 113.92(12) . . ?
O12 S1 O11 112.82(13) . . ?
O13 S1 C1 104.32(15) . . ?
O12 S1 C1 103.78(16) . . ?
O11 S1 C1 102.94(14) . . ?
O22 S2 O23 117.08(13) . . ?
O22 S2 O21 113.60(13) . . ?
O23 S2 O21 113.57(12) . . ?
O22 S2 C2 103.78(15) . . ?
O23 S2 C2 103.17(13) . . ?
O21 S2 C2 103.43(14) . . ?
O33 S3 O32 114.80(14) . . ?
O33 S3 O31 115.63(14) . . ?
O32 S3 O31 114.71(15) . . ?
O33 S3 C3 103.10(16) . . ?
O32 S3 C3 103.09(18) . . ?
O31 S3 C3 103.00(15) . . ?
O42 S4 O43 117.06(16) . . ?
O42 S4 O41 113.80(15) . . ?
O43 S4 O41 113.55(13) . . ?
O42 S4 C4 105.1(2) . . ?
O43 S4 C4 103.15(19) . . ?
O41 S4 C4 101.87(17) . . ?
O52 S5 O53 116.60(13) . . ?
O52 S5 O51 113.93(13) . . ?
O53 S5 O51 113.95(12) . . ?
O52 S5 C5 103.43(14) . . ?
O53 S5 C5 103.35(13) . . ?
O51 S5 C5 103.30(13) . . ?
O63 S6 O62 114.97(14) . . ?
O63 S6 O61 114.34(14) . . ?
O62 S6 O61 115.48(13) . . ?
O63 S6 C6 103.07(17) . . ?
O62 S6 C6 103.63(16) . . ?
O61 S6 C6 102.96(14) . . ?
O72 S7 O73 116.95(13) . . ?
O72 S7 O71 113.33(14) . . ?
O73 S7 O71 113.75(12) . . ?
O72 S7 C7 103.97(16) . . ?
O73 S7 C7 103.45(15) . . ?
O71 S7 C7 103.24(14) . . ?
O82 S8 O83 117.19(13) . . ?
O82 S8 O81 113.37(13) . . ?
O83 S8 O81 113.68(12) . . ?
O82 S8 C8 103.62(14) . . ?
O83 S8 C8 103.39(13) . . ?
O81 S8 C8 103.37(13) . . ?
O91 S9 O92 115.04(14) . . ?
O91 S9 O93 114.42(15) . . ?
O92 S9 O93 115.19(14) . . ?
O91 S9 C9 102.81(17) . . ?
O92 S9 C9 103.51(15) . . ?
O93 S9 C9 103.54(14) . . ?
S1 O11 As1A 116.05(11) . . ?
S2 O21 As1A 117.30(11) . . ?
S4 O41 As1B 123.34(11) . . ?
S5 O51 As1B 118.23(11) . . ?
S7 O71 As1C 116.93(11) . . ?
S8 O81 As1C 118.22(11) . . ?
F11 C1 F12 107.9(3) . . ?
F11 C1 F13 107.4(3) . . ?
F12 C1 F13 107.6(3) . . ?
F11 C1 S1 111.6(2) . . ?
F12 C1 S1 111.7(2) . . ?
F13 C1 S1 110.5(2) . . ?
F21 C2 F22 107.3(3) . . ?
F21 C2 F23 107.9(3) . . ?
F22 C2 F23 107.5(3) . . ?
F21 C2 S2 111.3(2) . . ?
F22 C2 S2 111.3(2) . . ?
F23 C2 S2 111.3(2) . . ?
F32 C3 F33 106.6(3) . . ?
F32 C3 F31 107.2(3) . . ?
F33 C3 F31 107.0(3) . . ?
F32 C3 S3 111.7(3) . . ?
F33 C3 S3 112.5(3) . . ?
F31 C3 S3 111.4(3) . . ?
F42 C4 F41 109.9(4) . . ?
F42 C4 F43 109.2(4) . . ?
F41 C4 F43 108.2(4) . . ?
F42 C4 S4 111.4(3) . . ?
F41 C4 S4 109.5(3) . . ?
F43 C4 S4 108.6(3) . . ?
F51 C5 F52 107.6(3) . . ?
F51 C5 F53 107.6(2) . . ?
F52 C5 F53 107.8(3) . . ?
F51 C5 S5 111.7(2) . . ?
F52 C5 S5 111.2(2) . . ?
F53 C5 S5 110.8(2) . . ?
F63 C6 F61 107.7(3) . . ?
F63 C6 F62 107.3(3) . . ?
F61 C6 F62 107.3(3) . . ?
F63 C6 S6 111.5(3) . . ?
F61 C6 S6 111.3(3) . . ?
F62 C6 S6 111.5(2) . . ?
F72 C7 F71 108.4(3) . . ?
F72 C7 F73 107.6(3) . . ?
F71 C7 F73 107.7(3) . . ?
F72 C7 S7 111.6(2) . . ?
F71 C7 S7 111.1(2) . . ?
F73 C7 S7 110.2(2) . . ?
F81 C8 F82 107.8(3) . . ?
F81 C8 F83 108.3(2) . . ?
F82 C8 F83 107.9(3) . . ?
F81 C8 S8 111.5(2) . . ?
F82 C8 S8 110.8(2) . . ?
F83 C8 S8 110.5(2) . . ?
F93 C9 F92 107.2(3) . . ?
F93 C9 F91 107.8(3) . . ?
F92 C9 F91 106.2(3) . . ?
F93 C9 S9 111.5(2) . . ?
F92 C9 S9 112.5(2) . . ?
F91 C9 S9 111.3(2) . . ?
N1S C1S C2S 178.7(4) . . ?
N2SA C3SA C4SA 169.4(12) . . ?
N2SB C3SB C4SB 174.3(15) . . ?
N3SA C5SA C6SA 167.1(14) . . ?
N3SB C5SB C6SB 174.3(17) . . ?
N4SA C7SA C8SA 167.6(14) . . ?
N4SB C7SB C8SB 169.2(14) . . ?
N5S C9S C10S 166.9(10) . . ?
N6S C11S C12S 178.5(4) . . ?
N7S C13S C14S 178.7(4) . . ?
N8S C15S C16S 176.6(8) . . ?
N9S C17S C18S 178.5(6) . . ?

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
C15A N11A C11A C12A 4.7(4) . . . . ?
As1A N11A C11A C12A 177.77(19) . . . . ?
C15A N11A C11A C21A -175.4(2) . . . . ?
As1A N11A C11A C21A -2.4(3) . . . . ?
N11A C11A C12A C13A -1.1(4) . . . . ?
C21A C11A C12A C13A 179.1(2) . . . . ?
C11A C12A C13A C14A -3.1(4) . . . . ?
C11A C12A C13A C16A 174.3(3) . . . . ?
C12A C13A C14A C15A 3.8(4) . . . . ?
C16A C13A C14A C15A -173.6(3) . . . . ?
C11A N11A C15A C14A -4.1(4) . . . . ?
As1A N11A C15A C14A -176.47(19) . . . . ?
C13A C14A C15A N11A -0.2(4) . . . . ?
C14A C13A C16A C18A -8.7(4) . . . . ?
C12A C13A C16A C18A 174.0(3) . . . . ?
C14A C13A C16A C19A 111.1(3) . . . . ?
C12A C13A C16A C19A -66.2(3) . . . . ?
C14A C13A C16A C17A -129.8(3) . . . . ?
C12A C13A C16A C17A 52.9(4) . . . . ?
C25A N21A C21A C22A 0.4(3) . . . . ?
As1A N21A C21A C22A -174.95(18) . . . . ?
C25A N21A C21A C11A 179.4(2) . . . . ?
As1A N21A C21A C11A 4.0(3) . . . . ?
N11A C11A C21A N21A -0.9(3) . . . . ?
C12A C11A C21A N21A 178.9(2) . . . . ?
N11A C11A C21A C22A 178.1(2) . . . . ?
C12A C11A C21A C22A -2.1(4) . . . . ?
N21A C21A C22A C23A -1.2(4) . . . . ?
C11A C21A C22A C23A 179.9(2) . . . . ?
C21A C22A C23A C24A 1.2(4) . . . . ?
C21A C22A C23A C26A 179.3(2) . . . . ?
C22A C23A C24A C25A -0.5(4) . . . . ?
C26A C23A C24A C25A -178.6(2) . . . . ?
C21A N21A C25A C24A 0.3(4) . . . . ?
As1A N21A C25A C24A 175.37(19) . . . . ?
C23A C24A C25A N21A -0.2(4) . . . . ?
C24A C23A C26A C28A -152.1(3) . . . . ?
C22A C23A C26A C28A 29.9(4) . . . . ?
C24A C23A C26A C29A -31.0(4) . . . . ?
C22A C23A C26A C29A 151.0(3) . . . . ?
C24A C23A C26A C27A 89.2(3) . . . . ?
C22A C23A C26A C27A -88.7(3) . . . . ?
C35A N31A C31A C32A 3.4(4) . . . . ?
As1A N31A C31A C32A 168.76(19) . . . . ?
C35A N31A C31A C41A -174.0(2) . . . . ?
As1A N31A C31A C41A -8.6(3) . . . . ?
N31A C31A C32A C33A -1.5(4) . . . . ?
C41A C31A C32A C33A 175.5(2) . . . . ?
C31A C32A C33A C34A -1.1(4) . . . . ?
C31A C32A C33A C36A 176.6(2) . . . . ?
C32A C33A C34A C35A 1.8(4) . . . . ?
C36A C33A C34A C35A -175.8(3) . . . . ?
C31A N31A C35A C34A -2.6(4) . . . . ?
As1A N31A C35A C34A -166.76(19) . . . . ?
C33A C34A C35A N31A 0.0(4) . . . . ?
C34A C33A C36A C37A -7.1(4) . . . . ?
C32A C33A C36A C37A 175.3(3) . . . . ?
C34A C33A C36A C38A -129.4(3) . . . . ?
C32A C33A C36A C38A 53.0(4) . . . . ?
C34A C33A C36A C39A 112.2(3) . . . . ?
C32A C33A C36A C39A -65.4(3) . . . . ?
C45A N41A C41A C42A -1.6(3) . . . . ?
As1A N41A C41A C42A -178.45(18) . . . . ?
C45A N41A C41A C31A 176.0(2) . . . . ?
As1A N41A C41A C31A -0.9(3) . . . . ?
N31A C31A C41A N41A 6.4(3) . . . . ?
C32A C31A C41A N41A -170.9(2) . . . . ?
N31A C31A C41A C42A -176.2(2) . . . . ?
C32A C31A C41A C42A 6.6(4) . . . . ?
N41A C41A C42A C43A 0.7(4) . . . . ?
C31A C41A C42A C43A -176.7(2) . . . . ?
C41A C42A C43A C44A 0.9(4) . . . . ?
C41A C42A C43A C46A -176.7(2) . . . . ?
C42A C43A C44A C45A -1.6(4) . . . . ?
C46A C43A C44A C45A 175.9(2) . . . . ?
C41A N41A C45A C44A 0.9(4) . . . . ?
As1A N41A C45A C44A 177.56(19) . . . . ?
C43A C44A C45A N41A 0.7(4) . . . . ?
C44A C43A C46A C48A 1.7(4) . . . . ?
C42A C43A C46A C48A 179.0(2) . . . . ?
C44A C43A C46A C47A 123.2(3) . . . . ?
C42A C43A C46A C47A -59.5(3) . . . . ?
C44A C43A C46A C49A -117.8(3) . . . . ?
C42A C43A C46A C49A 59.5(3) . . . . ?
C15B N11B C11B C12B 2.5(4) . . . . ?
As1B N11B C11B C12B 173.2(2) . . . . ?
C15B N11B C11B C21B -176.9(2) . . . . ?
As1B N11B C11B C21B -6.2(3) . . . . ?
N11B C11B C12B C13B 1.0(4) . . . . ?
C21B C11B C12B C13B -179.6(2) . . . . ?
C11B C12B C13B C14B -3.6(4) . . . . ?
C11B C12B C13B C16B 177.1(3) . . . . ?
C12B C13B C14B C15B 2.9(4) . . . . ?
C16B C13B C14B C15B -177.9(3) . . . . ?
C11B N11B C15B C14B -3.3(4) . . . . ?
As1B N11B C15B C14B -173.07(19) . . . . ?
C13B C14B C15B N11B 0.5(4) . . . . ?
C14B C13B C16B C19B 12.9(4) . . . . ?
C12B C13B C16B C19B -168.0(3) . . . . ?
C14B C13B C16B C18B 133.3(4) . . . . ?
C12B C13B C16B C18B -47.6(4) . . . . ?
C14B C13B C16B C17B -106.6(4) . . . . ?
C12B C13B C16B C17B 72.5(4) . . . . ?
C25B N21B C21B C22B -0.9(3) . . . . ?
As1B N21B C21B C22B -176.17(18) . . . . ?
C25B N21B C21B C11B 179.3(2) . . . . ?
As1B N21B C21B C11B 4.0(3) . . . . ?
N11B C11B C21B N21B 1.7(3) . . . . ?
C12B C11B C21B N21B -177.7(2) . . . . ?
N11B C11B C21B C22B -178.1(2) . . . . ?
C12B C11B C21B C22B 2.5(4) . . . . ?
N21B C21B C22B C23B 0.1(4) . . . . ?
C11B C21B C22B C23B 179.9(2) . . . . ?
C21B C22B C23B C24B 0.7(4) . . . . ?
C21B C22B C23B C26B 179.0(2) . . . . ?
C22B C23B C24B C25B -0.6(4) . . . . ?
C26B C23B C24B C25B -179.0(2) . . . . ?
C21B N21B C25B C24B 1.0(4) . . . . ?
As1B N21B C25B C24B 175.94(19) . . . . ?
C23B C24B C25B N21B -0.2(4) . . . . ?
C24B C23B C26B C27B 83.9(3) . . . . ?
C22B C23B C26B C27B -94.4(3) . . . . ?
C24B C23B C26B C28B -156.8(3) . . . . ?
C22B C23B C26B C28B 25.0(4) . . . . ?
C24B C23B C26B C29B -36.4(3) . . . . ?
C22B C23B C26B C29B 145.3(3) . . . . ?
C35B N31B C31B C32B 2.7(4) . . . . ?
As1B N31B C31B C32B 172.45(19) . . . . ?
C35B N31B C31B C41B -175.7(2) . . . . ?
As1B N31B C31B C41B -6.0(3) . . . . ?
N31B C31B C32B C33B -0.7(4) . . . . ?
C41B C31B C32B C33B 177.6(2) . . . . ?
C31B C32B C33B C34B -1.4(4) . . . . ?
C31B C32B C33B C36B 176.7(2) . . . . ?
C32B C33B C34B C35B 1.6(4) . . . . ?
C36B C33B C34B C35B -176.5(2) . . . . ?
C31B N31B C35B C34B -2.6(4) . . . . ?
As1B N31B C35B C34B -171.33(19) . . . . ?
C33B C34B C35B N31B 0.4(4) . . . . ?
C34B C33B C36B C38B -131.3(3) . . . . ?
C32B C33B C36B C38B 50.7(3) . . . . ?
C34B C33B C36B C39B 110.1(3) . . . . ?
C32B C33B C36B C39B -68.0(3) . . . . ?
C34B C33B C36B C37B -9.6(4) . . . . ?
C32B C33B C36B C37B 172.3(3) . . . . ?
C45B N41B C41B C42B -1.9(3) . . . . ?
As1B N41B C41B C42B -178.87(18) . . . . ?
C45B N41B C41B C31B 176.7(2) . . . . ?
As1B N41B C41B C31B -0.3(3) . . . . ?
N31B C31B C41B N41B 4.3(3) . . . . ?
C32B C31B C41B N41B -174.1(2) . . . . ?
N31B C31B C41B C42B -177.2(2) . . . . ?
C32B C31B C41B C42B 4.4(4) . . . . ?
N41B C41B C42B C43B 1.1(4) . . . . ?
C31B C41B C42B C43B -177.3(2) . . . . ?
C41B C42B C43B C44B 0.8(4) . . . . ?
C41B C42B C43B C46B -178.0(2) . . . . ?
C42B C43B C44B C45B -1.9(4) . . . . ?
C46B C43B C44B C45B 176.8(2) . . . . ?
C41B N41B C45B C44B 0.7(4) . . . . ?
As1B N41B C45B C44B 177.54(19) . . . . ?
C43B C44B C45B N41B 1.3(4) . . . . ?
C44B C43B C46B C47B 124.8(3) . . . . ?
C42B C43B C46B C47B -56.5(3) . . . . ?
C44B C43B C46B C49B 3.6(4) . . . . ?
C42B C43B C46B C49B -177.7(3) . . . . ?
C44B C43B C46B C48B -115.5(3) . . . . ?
C42B C43B C46B C48B 63.2(3) . . . . ?
C15C N11C C11C C12C 4.8(4) . . . . ?
As1C N11C C11C C12C -178.84(19) . . . . ?
C15C N11C C11C C21C -175.3(2) . . . . ?
As1C N11C C11C C21C 1.1(3) . . . . ?
N11C C11C C12C C13C 0.1(4) . . . . ?
C21C C11C C12C C13C -179.8(2) . . . . ?
C11C C12C C13C C14C -4.9(4) . . . . ?
C11C C12C C13C C16C 172.8(2) . . . . ?
C12C C13C C14C C15C 5.1(4) . . . . ?
C16C C13C C14C C15C -172.6(2) . . . . ?
C11C N11C C15C C14C -4.6(4) . . . . ?
As1C N11C C15C C14C 179.38(18) . . . . ?
C13C C14C C15C N11C -0.5(4) . . . . ?
C14C C13C C16C C18C 117.6(3) . . . . ?
C12C C13C C16C C18C -60.0(3) . . . . ?
C14C C13C C16C C19C -3.2(4) . . . . ?
C12C C13C C16C C19C 179.2(3) . . . . ?
C14C C13C C16C C17C -123.2(3) . . . . ?
C12C C13C C16C C17C 59.2(3) . . . . ?
C25C N21C C21C C22C -0.1(3) . . . . ?
As1C N21C C21C C22C -175.51(18) . . . . ?
C25C N21C C21C C11C 179.1(2) . . . . ?
As1C N21C C21C C11C 3.7(3) . . . . ?
N11C C11C C21C N21C -3.0(3) . . . . ?
C12C C11C C21C N21C 176.9(2) . . . . ?
N11C C11C C21C C22C 176.2(2) . . . . ?
C12C C11C C21C C22C -3.9(4) . . . . ?
N21C C21C C22C C23C -1.2(4) . . . . ?
C11C C21C C22C C23C 179.6(2) . . . . ?
C21C C22C C23C C24C 1.5(4) . . . . ?
C21C C22C C23C C26C 179.4(2) . . . . ?
C22C C23C C24C C25C -0.6(4) . . . . ?
C26C C23C C24C C25C -178.4(2) . . . . ?
C21C N21C C25C C24C 1.1(4) . . . . ?
As1C N21C C25C C24C 176.23(19) . . . . ?
C23C C24C C25C N21C -0.7(4) . . . . ?
C22C C23C C26C C28C 28.3(4) . . . . ?
C24C C23C C26C C28C -154.0(3) . . . . ?
C22C C23C C26C C29C 148.9(3) . . . . ?
C24C C23C C26C C29C -33.4(4) . . . . ?
C22C C23C C26C C27C -90.3(3) . . . . ?
C24C C23C C26C C27C 87.4(3) . . . . ?
C35C N31C C31C C32C 3.4(4) . . . . ?
As1C N31C C31C C32C 168.40(19) . . . . ?
C35C N31C C31C C41C -174.7(2) . . . . ?
As1C N31C C31C C41C -9.7(3) . . . . ?
N31C C31C C32C C33C -1.8(4) . . . . ?
C41C C31C C32C C33C 176.1(2) . . . . ?
C31C C32C C33C C34C -0.2(4) . . . . ?
C31C C32C C33C C36C 176.8(3) . . . . ?
C32C C33C C34C C35C 0.6(4) . . . . ?
C36C C33C C34C C35C -176.2(3) . . . . ?
C31C N31C C35C C34C -2.9(4) . . . . ?
As1C N31C C35C C34C -166.47(19) . . . . ?
C33C C34C C35C N31C 0.9(4) . . . . ?
C34C C33C C36C C37C -10.5(4) . . . . ?
C32C C33C C36C C37C 172.8(3) . . . . ?
C34C C33C C36C C39C -132.2(3) . . . . ?
C32C C33C C36C C39C 51.0(4) . . . . ?
C34C C33C C36C C38C 109.4(3) . . . . ?
C32C C33C C36C C38C -67.4(3) . . . . ?
C45C N41C C41C C42C -1.6(4) . . . . ?
As1C N41C C41C C42C -177.94(18) . . . . ?
C45C N41C C41C C31C 176.4(2) . . . . ?
As1C N41C C41C C31C 0.0(3) . . . . ?
N31C C31C C41C N41C 6.6(3) . . . . ?
C32C C31C C41C N41C -171.5(2) . . . . ?
N31C C31C C41C C42C -175.5(2) . . . . ?
C32C C31C C41C C42C 6.5(4) . . . . ?
N41C C41C C42C C43C 1.0(4) . . . . ?
C31C C41C C42C C43C -176.8(2) . . . . ?
C41C C42C C43C C44C 0.2(4) . . . . ?
C41C C42C C43C C46C -178.4(2) . . . . ?
C42C C43C C44C C45C -1.0(4) . . . . ?
C46C C43C C44C C45C 177.6(2) . . . . ?
C41C N41C C45C C44C 0.9(4) . . . . ?
As1C N41C C45C C44C 176.97(19) . . . . ?
C43C C44C C45C N41C 0.4(4) . . . . ?
C44C C43C C46C C47C 121.6(3) . . . . ?
C42C C43C C46C C47C -59.8(3) . . . . ?
C44C C43C C46C C48C -118.7(3) . . . . ?
C42C C43C C46C C48C 59.9(3) . . . . ?
C44C C43C C46C C49C 0.7(4) . . . . ?
C42C C43C C46C C49C 179.3(2) . . . . ?
O13 S1 O11 As1A 165.98(11) . . . . ?
O12 S1 O11 As1A 29.50(17) . . . . ?
C1 S1 O11 As1A -81.71(16) . . . . ?
O22 S2 O21 As1A 41.06(16) . . . . ?
O23 S2 O21 As1A 178.17(11) . . . . ?
C2 S2 O21 As1A -70.75(15) . . . . ?
O42 S4 O41 As1B 33.3(2) . . . . ?
O43 S4 O41 As1B 170.56(14) . . . . ?
C4 S4 O41 As1B -79.2(2) . . . . ?
O52 S5 O51 As1B 42.20(17) . . . . ?
O53 S5 O51 As1B 179.35(11) . . . . ?
C5 S5 O51 As1B -69.27(15) . . . . ?
O72 S7 O71 As1C 32.71(17) . . . . ?
O73 S7 O71 As1C 169.51(11) . . . . ?
C7 S7 O71 As1C -79.10(16) . . . . ?
O82 S8 O81 As1C 41.18(16) . . . . ?
O83 S8 O81 As1C 178.33(11) . . . . ?
C8 S8 O81 As1C -70.32(15) . . . . ?
O13 S1 C1 F11 -60.7(3) . . . . ?
O12 S1 C1 F11 62.4(3) . . . . ?
O11 S1 C1 F11 -179.9(3) . . . . ?
O13 S1 C1 F12 60.2(3) . . . . ?
O12 S1 C1 F12 -176.8(2) . . . . ?
O11 S1 C1 F12 -59.0(3) . . . . ?
O13 S1 C1 F13 179.9(2) . . . . ?
O12 S1 C1 F13 -57.1(3) . . . . ?
O11 S1 C1 F13 60.7(3) . . . . ?
O22 S2 C2 F21 58.8(3) . . . . ?
O23 S2 C2 F21 -63.8(3) . . . . ?
O21 S2 C2 F21 177.7(2) . . . . ?
O22 S2 C2 F22 178.6(2) . . . . ?
O23 S2 C2 F22 56.0(2) . . . . ?
O21 S2 C2 F22 -62.6(2) . . . . ?
O22 S2 C2 F23 -61.6(3) . . . . ?
O23 S2 C2 F23 175.8(2) . . . . ?
O21 S2 C2 F23 57.3(3) . . . . ?
O33 S3 C3 F32 60.5(3) . . . . ?
O32 S3 C3 F32 -179.7(2) . . . . ?
O31 S3 C3 F32 -60.1(3) . . . . ?
O33 S3 C3 F33 -179.6(3) . . . . ?
O32 S3 C3 F33 -59.8(3) . . . . ?
O31 S3 C3 F33 59.8(3) . . . . ?
O33 S3 C3 F31 -59.4(3) . . . . ?
O32 S3 C3 F31 60.4(3) . . . . ?
O31 S3 C3 F31 180.0(3) . . . . ?
O42 S4 C4 F42 -177.8(3) . . . . ?
O43 S4 C4 F42 59.0(3) . . . . ?
O41 S4 C4 F42 -58.9(3) . . . . ?
O42 S4 C4 F41 60.3(4) . . . . ?
O43 S4 C4 F41 -62.8(4) . . . . ?
O41 S4 C4 F41 179.3(3) . . . . ?
O42 S4 C4 F43 -57.6(3) . . . . ?
O43 S4 C4 F43 179.3(3) . . . . ?
O41 S4 C4 F43 61.3(3) . . . . ?
O52 S5 C5 F51 59.4(2) . . . . ?
O53 S5 C5 F51 -62.6(2) . . . . ?
O51 S5 C5 F51 178.4(2) . . . . ?
O52 S5 C5 F52 179.6(2) . . . . ?
O53 S5 C5 F52 57.6(2) . . . . ?
O51 S5 C5 F52 -61.4(2) . . . . ?
O52 S5 C5 F53 -60.5(2) . . . . ?
O53 S5 C5 F53 177.5(2) . . . . ?
O51 S5 C5 F53 58.5(2) . . . . ?
O63 S6 C6 F63 -177.7(2) . . . . ?
O62 S6 C6 F63 62.2(3) . . . . ?
O61 S6 C6 F63 -58.5(3) . . . . ?
O63 S6 C6 F61 62.0(3) . . . . ?
O62 S6 C6 F61 -58.2(3) . . . . ?
O61 S6 C6 F61 -178.8(3) . . . . ?
O63 S6 C6 F62 -57.8(3) . . . . ?
O62 S6 C6 F62 -178.0(2) . . . . ?
O61 S6 C6 F62 61.3(3) . . . . ?
O72 S7 C7 F72 -178.5(2) . . . . ?
O73 S7 C7 F72 58.8(3) . . . . ?
O71 S7 C7 F72 -60.0(3) . . . . ?
O72 S7 C7 F71 60.3(3) . . . . ?
O73 S7 C7 F71 -62.4(3) . . . . ?
O71 S7 C7 F71 178.8(2) . . . . ?
O72 S7 C7 F73 -59.0(3) . . . . ?
O73 S7 C7 F73 178.3(2) . . . . ?
O71 S7 C7 F73 59.5(3) . . . . ?
O82 S8 C8 F81 59.2(2) . . . . ?
O83 S8 C8 F81 -63.5(2) . . . . ?
O81 S8 C8 F81 177.7(2) . . . . ?
O82 S8 C8 F82 179.2(2) . . . . ?
O83 S8 C8 F82 56.5(2) . . . . ?
O81 S8 C8 F82 -62.3(2) . . . . ?
O82 S8 C8 F83 -61.2(2) . . . . ?
O83 S8 C8 F83 176.0(2) . . . . ?
O81 S8 C8 F83 57.3(2) . . . . ?
O91 S9 C9 F93 60.7(3) . . . . ?
O92 S9 C9 F93 -59.3(3) . . . . ?
O93 S9 C9 F93 -179.9(3) . . . . ?
O91 S9 C9 F92 -59.7(3) . . . . ?
O92 S9 C9 F92 -179.8(2) . . . . ?
O93 S9 C9 F92 59.7(3) . . . . ?
O91 S9 C9 F91 -178.8(2) . . . . ?
O92 S9 C9 F91 61.1(3) . . . . ?
O93 S9 C9 F91 -59.4(3) . . . . ?

_refine_diff_density_max         1.035
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.072

####################################################################### 
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# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vic1518
_database_code_depnum_ccdc_archive 'CCDC 1410571'
_audit_update_record             
;
2015-07-05 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 F6 N4 O6 S2 Sb, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C41 H51 F9 N5 O9 S3 Sb'
_chemical_formula_weight         1146.79

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.0078(5)
_cell_length_b                   17.6534(6)
_cell_length_c                   22.0396(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.3395(4)
_cell_angle_gamma                90
_cell_volume                     5173.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.54

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.406
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7649
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48076
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12841
_reflns_number_gt                11715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+4.0442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12841
_refine_ls_number_parameters     651
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb -0.04459(2) -0.00468(2) 0.21372(2) 0.02267(4) Uani 1 1 d . . . . .
N1 N 0.03330(11) -0.10006(8) 0.17876(7) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.07923(11) 0.04539(8) 0.18600(7) 0.0264(3) Uani 1 1 d . . . . .
N3 N -0.04661(11) 0.10673(8) 0.26832(7) 0.0253(3) Uani 1 1 d . . . . .
N4 N 0.07355(11) -0.01097(8) 0.30825(7) 0.0237(3) Uani 1 1 d . . . . .
C11 C 0.10301(12) -0.08037(9) 0.15132(7) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.14303(13) -0.13275(9) 0.11915(8) 0.0272(3) Uani 1 1 d . . . . .
H12 H 0.1919 -0.1174 0.1000 0.033 Uiso 1 1 calc R U . . .
C13 C 0.11139(13) -0.20797(10) 0.11503(8) 0.0284(3) Uani 1 1 d . . . . .
C14 C 0.03728(15) -0.22643(10) 0.14241(9) 0.0327(4) Uani 1 1 d . . . . .
H14 H 0.0125 -0.2768 0.1395 0.039 Uiso 1 1 calc R U . . .
C15 C -0.00018(15) -0.17211(10) 0.17358(9) 0.0322(4) Uani 1 1 d . . . . .
H15 H -0.0508 -0.1857 0.1919 0.039 Uiso 1 1 calc R U . . .
C16 C 0.15208(16) -0.26830(11) 0.08010(10) 0.0371(4) Uani 1 1 d . . . . .
C17 C 0.24976(19) -0.24397(13) 0.06867(13) 0.0523(6) Uani 1 1 d . . . . .
H17A H 0.3016 -0.2352 0.1098 0.063 Uiso 1 1 calc R U . . .
H17B H 0.2721 -0.2840 0.0454 0.063 Uiso 1 1 calc R U . . .
H17C H 0.2382 -0.1972 0.0435 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0723(2) -0.2818(2) 0.01601(14) 0.0755(10) Uani 1 1 d . . . . .
H18A H 0.0960 -0.3204 -0.0078 0.091 Uiso 1 1 calc R U . . .
H18B H 0.0102 -0.2992 0.0230 0.091 Uiso 1 1 calc R U . . .
H18C H 0.0593 -0.2345 -0.0085 0.091 Uiso 1 1 calc R U . . .
C19 C 0.1741(3) -0.34096(14) 0.12032(17) 0.0745(9) Uani 1 1 d . . . . .
H19A H 0.2257 -0.3307 0.1613 0.089 Uiso 1 1 calc R U . . .
H19B H 0.1124 -0.3583 0.1280 0.089 Uiso 1 1 calc R U . . .
H19C H 0.1982 -0.3803 0.0974 0.089 Uiso 1 1 calc R U . . .
C21 C 0.13245(13) 0.00031(8) 0.15852(8) 0.0236(3) Uani 1 1 d . . . . .
C22 C 0.20972(13) 0.02936(10) 0.13875(8) 0.0284(3) Uani 1 1 d . . . . .
H22 H 0.2459 -0.0032 0.1195 0.034 Uiso 1 1 calc R U . . .
C23 C 0.23496(14) 0.10591(10) 0.14681(8) 0.0293(3) Uani 1 1 d . . . . .
C24 C 0.17884(16) 0.15066(10) 0.17524(10) 0.0374(4) Uani 1 1 d . . . . .
H24 H 0.1936 0.2031 0.1820 0.045 Uiso 1 1 calc R U . . .
C25 C 0.10257(16) 0.11952(10) 0.19355(10) 0.0367(4) Uani 1 1 d . . . . .
H25 H 0.0648 0.1514 0.2122 0.044 Uiso 1 1 calc R U . . .
C26 C 0.31823(16) 0.14119(11) 0.12515(10) 0.0382(4) Uani 1 1 d . . . . .
C27 C 0.3839(2) 0.08135(15) 0.10813(16) 0.0617(7) Uani 1 1 d . . . . .
H27A H 0.4363 0.1062 0.0945 0.074 Uiso 1 1 calc R U . . .
H27B H 0.4153 0.0497 0.1456 0.074 Uiso 1 1 calc R U . . .
H27C H 0.3424 0.0496 0.0733 0.074 Uiso 1 1 calc R U . . .
C28 C 0.3831(2) 0.19258(17) 0.17848(15) 0.0636(7) Uani 1 1 d . . . . .
H28A H 0.3404 0.2309 0.1892 0.076 Uiso 1 1 calc R U . . .
H28B H 0.4160 0.1620 0.2164 0.076 Uiso 1 1 calc R U . . .
H28C H 0.4344 0.2176 0.1639 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2674(2) 0.18930(17) 0.06585(14) 0.0669(8) Uani 1 1 d . . . . .
H29A H 0.2250 0.2279 0.0766 0.080 Uiso 1 1 calc R U . . .
H29B H 0.3189 0.2140 0.0513 0.080 Uiso 1 1 calc R U . . .
H29C H 0.2257 0.1567 0.0318 0.080 Uiso 1 1 calc R U . . .
C31 C 0.00232(12) 0.10551(9) 0.33157(8) 0.0234(3) Uani 1 1 d . . . . .
C32 C -0.01109(13) 0.16271(9) 0.37146(8) 0.0259(3) Uani 1 1 d . . . . .
H32 H 0.0239 0.1606 0.4160 0.031 Uiso 1 1 calc R U . . .
C33 C -0.07554(13) 0.22316(9) 0.34656(8) 0.0267(3) Uani 1 1 d . . . . .
C34 C -0.12589(14) 0.22250(10) 0.28082(9) 0.0311(4) Uani 1 1 d . . . . .
H34 H -0.1706 0.2625 0.2618 0.037 Uiso 1 1 calc R U . . .
C35 C -0.11075(14) 0.16388(10) 0.24357(8) 0.0303(3) Uani 1 1 d . . . . .
H35 H -0.1466 0.1638 0.1991 0.036 Uiso 1 1 calc R U . . .
C36 C -0.09086(15) 0.28947(10) 0.38695(9) 0.0317(4) Uani 1 1 d . . . . .
C37 C -0.03318(18) 0.27886(12) 0.45794(10) 0.0425(5) Uani 1 1 d . . . . .
H37A H -0.0450 0.3225 0.4821 0.051 Uiso 1 1 calc R U . . .
H37B H -0.0564 0.2326 0.4735 0.051 Uiso 1 1 calc R U . . .
H37C H 0.0389 0.2746 0.4637 0.051 Uiso 1 1 calc R U . . .
C38 C -0.20341(17) 0.29734(14) 0.37862(11) 0.0484(5) Uani 1 1 d . . . . .
H38A H -0.2137 0.3399 0.4045 0.058 Uiso 1 1 calc R U . . .
H38B H -0.2405 0.3066 0.3335 0.058 Uiso 1 1 calc R U . . .
H38C H -0.2279 0.2505 0.3926 0.058 Uiso 1 1 calc R U . . .
C39 C -0.0520(2) 0.36136(11) 0.36288(12) 0.0497(6) Uani 1 1 d . . . . .
H39A H -0.0608 0.4051 0.3880 0.060 Uiso 1 1 calc R U . . .
H39B H 0.0196 0.3552 0.3676 0.060 Uiso 1 1 calc R U . . .
H39C H -0.0899 0.3695 0.3177 0.060 Uiso 1 1 calc R U . . .
C41 C 0.07183(12) 0.04039(9) 0.35380(8) 0.0230(3) Uani 1 1 d . . . . .
C42 C 0.13257(13) 0.03153(10) 0.41609(8) 0.0287(3) Uani 1 1 d . . . . .
H42 H 0.1288 0.0673 0.4474 0.034 Uiso 1 1 calc R U . . .
C43 C 0.19977(14) -0.02923(11) 0.43401(8) 0.0325(4) Uani 1 1 d D . . . .
C44 C 0.20345(15) -0.07825(10) 0.38530(9) 0.0341(4) Uani 1 1 d . . . . .
H44 H 0.2507 -0.1186 0.3944 0.041 Uiso 1 1 calc R U . . .
C45 C 0.13909(14) -0.06865(10) 0.32412(8) 0.0297(3) Uani 1 1 d . . . . .
H45 H 0.1412 -0.1040 0.2921 0.036 Uiso 1 1 calc R U . . .
C46A C 0.2530(5) -0.0472(4) 0.5052(2) 0.0296(14) Uani 0.5 1 d D . P A 1
C47A C 0.3182(4) 0.0230(3) 0.5323(3) 0.0496(11) Uani 0.5 1 d D . P A 1
H47A H 0.3656 0.0315 0.5085 0.060 Uiso 0.5 1 calc R U P A 1
H47B H 0.2747 0.0675 0.5282 0.060 Uiso 0.5 1 calc R U P A 1
H47C H 0.3555 0.0146 0.5775 0.060 Uiso 0.5 1 calc R U P A 1
C48A C 0.1784(4) -0.0617(3) 0.54131(19) 0.0437(9) Uani 0.5 1 d D . P A 1
H48A H 0.1322 -0.0187 0.5354 0.052 Uiso 0.5 1 calc R U P A 1
H48B H 0.1402 -0.1079 0.5249 0.052 Uiso 0.5 1 calc R U P A 1
H48C H 0.2149 -0.0679 0.5869 0.052 Uiso 0.5 1 calc R U P A 1
C49A C 0.3277(5) -0.1129(4) 0.5127(3) 0.0638(18) Uani 0.5 1 d D . P A 1
H49A H 0.3743 -0.1014 0.4888 0.077 Uiso 0.5 1 calc R U P A 1
H49B H 0.3656 -0.1196 0.5580 0.077 Uiso 0.5 1 calc R U P A 1
H49C H 0.2908 -0.1595 0.4960 0.077 Uiso 0.5 1 calc R U P A 1
C46B C 0.2762(5) -0.0360(4) 0.5010(3) 0.0339(16) Uani 0.5 1 d D . P A 2
C47B C 0.2690(5) 0.0274(3) 0.5455(2) 0.0524(13) Uani 0.5 1 d D . P A 2
H47D H 0.2840 0.0758 0.5286 0.063 Uiso 0.5 1 calc R U P A 2
H47E H 0.2009 0.0290 0.5487 0.063 Uiso 0.5 1 calc R U P A 2
H47F H 0.3175 0.0186 0.5879 0.063 Uiso 0.5 1 calc R U P A 2
C48B C 0.3862(4) -0.0356(4) 0.4997(3) 0.0686(16) Uani 0.5 1 d D . P A 2
H48D H 0.3950 -0.0759 0.4714 0.082 Uiso 0.5 1 calc R U P A 2
H48E H 0.4010 0.0135 0.4840 0.082 Uiso 0.5 1 calc R U P A 2
H48F H 0.4321 -0.0441 0.5430 0.082 Uiso 0.5 1 calc R U P A 2
C49B C 0.2541(8) -0.1129(4) 0.5237(3) 0.109(4) Uani 0.5 1 d D . P A 2
H49D H 0.2597 -0.1518 0.4933 0.131 Uiso 0.5 1 calc R U P A 2
H49E H 0.3024 -0.1235 0.5659 0.131 Uiso 0.5 1 calc R U P A 2
H49F H 0.1857 -0.1132 0.5267 0.131 Uiso 0.5 1 calc R U P A 2
S1 S -0.18896(4) 0.03590(3) 0.06303(2) 0.03618(10) Uani 1 1 d . . . . .
F11 F -0.38349(16) 0.02049(19) 0.03004(12) 0.1249(10) Uani 1 1 d . . . . .
F12 F -0.32791(19) 0.13230(16) 0.06298(12) 0.1210(9) Uani 1 1 d . . . . .
F13 F -0.31154(15) 0.04052(17) 0.12934(9) 0.1001(7) Uani 1 1 d . . . . .
O11 O -0.12085(12) 0.08004(9) 0.11451(7) 0.0473(4) Uani 1 1 d . . . . .
O12 O -0.17851(17) -0.04361(10) 0.07539(9) 0.0642(5) Uani 1 1 d . . . . .
O13 O -0.19600(15) 0.05920(11) 0.00002(7) 0.0605(5) Uani 1 1 d . . . . .
C10 C -0.3102(2) 0.0585(2) 0.07119(14) 0.0685(8) Uani 1 1 d . . . . .
S2 S -0.14611(3) -0.10877(3) 0.31725(2) 0.03048(9) Uani 1 1 d . . . . .
F21 F -0.12942(17) -0.15117(14) 0.43385(9) 0.0934(7) Uani 1 1 d . . . . .
F22 F -0.09506(17) -0.23686(10) 0.37684(11) 0.0948(7) Uani 1 1 d . . . . .
F23 F 0.01013(13) -0.14888(15) 0.41229(9) 0.0995(7) Uani 1 1 d . . . . .
O21 O -0.08760(12) -0.12988(9) 0.27603(7) 0.0452(3) Uani 1 1 d . . . . .
O22 O -0.12991(13) -0.03157(9) 0.33773(9) 0.0511(4) Uani 1 1 d . . . . .
O23 O -0.24820(12) -0.13376(10) 0.29721(9) 0.0516(4) Uani 1 1 d . . . . .
C20 C -0.0868(2) -0.16389(16) 0.38880(12) 0.0558(6) Uani 1 1 d . . . . .
S3 S 0.36602(3) -0.15692(3) 0.25572(2) 0.03317(10) Uani 1 1 d . . . . .
F31 F 0.55035(15) -0.13064(19) 0.32673(13) 0.1293(10) Uani 1 1 d . . . . .
F32 F 0.4392(2) -0.0728(2) 0.35575(15) 0.1730(17) Uani 1 1 d . . . . .
F33 F 0.4586(2) -0.1902(2) 0.37310(11) 0.1819(18) Uani 1 1 d . . . . .
O31 O 0.27548(11) -0.16686(9) 0.27268(8) 0.0458(3) Uani 1 1 d . . . . .
O32 O 0.40350(15) -0.22574(10) 0.23717(10) 0.0622(5) Uani 1 1 d . . . . .
O33 O 0.36772(14) -0.09353(10) 0.21593(9) 0.0600(5) Uani 1 1 d . . . . .
C30 C 0.4586(3) -0.1357(3) 0.33116(16) 0.0943(13) Uani 1 1 d . . . . .
N1S N 0.5900(5) 0.1352(3) 0.3188(2) 0.227(4) Uani 1 1 d . . . . .
C1S C 0.6016(3) 0.0873(2) 0.29126(15) 0.1017(15) Uani 1 1 d . . . . .
C2S C 0.6089(4) 0.0211(2) 0.25609(19) 0.1095(16) Uani 1 1 d . . . . .
H2SA H 0.6468 -0.0179 0.2855 0.131 Uiso 1 1 calc R U . . .
H2SB H 0.6436 0.0334 0.2251 0.131 Uiso 1 1 calc R U . . .
H2SC H 0.5413 0.0022 0.2335 0.131 Uiso 1 1 calc R U . . .


_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
Sb N2 2.1977(14) . ?
Sb N4 2.2184(15) . ?
Sb N1 2.2691(14) . ?
Sb N3 2.3105(14) . ?
Sb O11 2.5864(16) . ?
Sb O21 2.7667(15) . ?
Sb O12 3.1125(19) . ?
Sb O22 3.3434(17) . ?
N1 C11 1.346(2) . ?
N1 C15 1.348(2) . ?
N2 C25 1.346(2) . ?
N2 C21 1.357(2) . ?
N3 C31 1.346(2) . ?
N3 C35 1.347(2) . ?
N4 C45 1.342(2) . ?
N4 C41 1.359(2) . ?
C11 C12 1.387(2) . ?
C11 C21 1.477(2) . ?
C12 C13 1.394(2) . ?
C13 C14 1.394(3) . ?
C13 C16 1.526(2) . ?
C14 C15 1.376(2) . ?
C16 C18 1.519(3) . ?
C16 C17 1.529(3) . ?
C16 C19 1.534(3) . ?
C21 C22 1.386(2) . ?
C22 C23 1.394(2) . ?
C23 C24 1.394(3) . ?
C23 C26 1.525(2) . ?
C24 C25 1.370(3) . ?
C26 C27 1.523(3) . ?
C26 C29 1.533(3) . ?
C26 C28 1.536(3) . ?
C31 C32 1.390(2) . ?
C31 C41 1.486(2) . ?
C32 C33 1.394(2) . ?
C33 C34 1.398(2) . ?
C33 C36 1.526(2) . ?
C34 C35 1.378(2) . ?
C36 C37 1.530(3) . ?
C36 C38 1.535(3) . ?
C36 C39 1.540(3) . ?
C41 C42 1.378(2) . ?
C42 C43 1.400(2) . ?
C43 C44 1.392(2) . ?
C43 C46B 1.532(6) . ?
C43 C46A 1.543(5) . ?
C44 C45 1.376(3) . ?
C46A C48A 1.521(6) . ?
C46A C49A 1.536(7) . ?
C46A C47A 1.544(7) . ?
C46B C47B 1.512(7) . ?
C46B C49B 1.513(7) . ?
C46B C48B 1.549(7) . ?
S1 O13 1.4217(16) . ?
S1 O12 1.4285(18) . ?
S1 O11 1.4572(15) . ?
S1 C10 1.808(3) . ?
F11 C10 1.319(4) . ?
F12 C10 1.328(4) . ?
F13 C10 1.326(3) . ?
S2 O23 1.4273(15) . ?
S2 O22 1.4313(15) . ?
S2 O21 1.4506(14) . ?
S2 C20 1.816(2) . ?
F21 C20 1.329(3) . ?
F22 C20 1.313(3) . ?
F23 C20 1.319(3) . ?
S3 O33 1.4266(16) . ?
S3 O32 1.4330(17) . ?
S3 O31 1.4413(15) . ?
S3 C30 1.797(3) . ?
F31 C30 1.322(4) . ?
F32 C30 1.301(6) . ?
F33 C30 1.334(5) . ?
N1S C1S 1.083(4) . ?
C1S C2S 1.424(5) . ?

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
N2 Sb N4 81.98(5) . . ?
N2 Sb N1 72.43(5) . . ?
N4 Sb N1 89.17(5) . . ?
N2 Sb N3 86.70(5) . . ?
N4 Sb N3 71.42(5) . . ?
N1 Sb N3 153.45(5) . . ?
N2 Sb O11 71.61(5) . . ?
N4 Sb O11 144.15(5) . . ?
N1 Sb O11 104.88(5) . . ?
N3 Sb O11 83.03(5) . . ?
N2 Sb O21 140.67(5) . . ?
N4 Sb O21 73.05(5) . . ?
N1 Sb O21 77.22(5) . . ?
N3 Sb O21 112.41(5) . . ?
O11 Sb O21 141.73(5) . . ?
N2 Sb O12 95.83(6) . . ?
N4 Sb O12 161.88(5) . . ?
N1 Sb O12 73.11(5) . . ?
N3 Sb O12 126.56(5) . . ?
O11 Sb O12 48.56(5) . . ?
O21 Sb O12 98.71(5) . . ?
N2 Sb O22 143.20(5) . . ?
N4 Sb O22 65.05(5) . . ?
N1 Sb O22 120.40(4) . . ?
N3 Sb O22 68.22(4) . . ?
O11 Sb O22 127.91(5) . . ?
O21 Sb O22 44.86(4) . . ?
O12 Sb O22 120.60(5) . . ?
C11 N1 C15 119.21(14) . . ?
C11 N1 Sb 117.08(10) . . ?
C15 N1 Sb 122.50(12) . . ?
C25 N2 C21 118.64(15) . . ?
C25 N2 Sb 122.59(12) . . ?
C21 N2 Sb 118.74(11) . . ?
C31 N3 C35 119.26(14) . . ?
C31 N3 Sb 116.10(10) . . ?
C35 N3 Sb 122.86(11) . . ?
C45 N4 C41 118.92(15) . . ?
C45 N4 Sb 122.00(11) . . ?
C41 N4 Sb 118.63(11) . . ?
N1 C11 C12 121.65(15) . . ?
N1 C11 C21 114.72(14) . . ?
C12 C11 C21 123.63(15) . . ?
C11 C12 C13 119.82(16) . . ?
C12 C13 C14 117.36(15) . . ?
C12 C13 C16 122.44(16) . . ?
C14 C13 C16 120.17(16) . . ?
C15 C14 C13 120.41(16) . . ?
N1 C15 C14 121.50(16) . . ?
C18 C16 C13 107.25(17) . . ?
C18 C16 C17 109.0(2) . . ?
C13 C16 C17 112.50(16) . . ?
C18 C16 C19 111.2(2) . . ?
C13 C16 C19 109.34(17) . . ?
C17 C16 C19 107.6(2) . . ?
N2 C21 C22 121.10(14) . . ?
N2 C21 C11 116.07(15) . . ?
C22 C21 C11 122.83(15) . . ?
C21 C22 C23 120.70(16) . . ?
C22 C23 C24 116.76(16) . . ?
C22 C23 C26 122.97(16) . . ?
C24 C23 C26 120.26(16) . . ?
C25 C24 C23 120.47(17) . . ?
N2 C25 C24 122.34(17) . . ?
C27 C26 C23 112.00(17) . . ?
C27 C26 C29 109.2(2) . . ?
C23 C26 C29 107.27(18) . . ?
C27 C26 C28 109.9(2) . . ?
C23 C26 C28 109.18(18) . . ?
C29 C26 C28 109.2(2) . . ?
N3 C31 C32 121.15(15) . . ?
N3 C31 C41 114.90(14) . . ?
C32 C31 C41 123.93(15) . . ?
C31 C32 C33 120.45(15) . . ?
C32 C33 C34 117.05(15) . . ?
C32 C33 C36 123.37(15) . . ?
C34 C33 C36 119.56(15) . . ?
C35 C34 C33 120.12(16) . . ?
N3 C35 C34 121.95(16) . . ?
C33 C36 C37 112.13(15) . . ?
C33 C36 C38 109.11(16) . . ?
C37 C36 C38 108.99(17) . . ?
C33 C36 C39 107.53(15) . . ?
C37 C36 C39 108.84(18) . . ?
C38 C36 C39 110.22(18) . . ?
N4 C41 C42 120.77(15) . . ?
N4 C41 C31 115.76(14) . . ?
C42 C41 C31 123.46(14) . . ?
C41 C42 C43 121.19(16) . . ?
C44 C43 C42 116.33(16) . . ?
C44 C43 C46B 120.7(3) . . ?
C42 C43 C46B 122.4(3) . . ?
C44 C43 C46A 122.2(3) . . ?
C42 C43 C46A 120.7(3) . . ?
C45 C44 C43 120.46(16) . . ?
N4 C45 C44 122.17(16) . . ?
C48A C46A C49A 111.9(5) . . ?
C48A C46A C43 112.1(4) . . ?
C49A C46A C43 111.0(4) . . ?
C48A C46A C47A 110.7(5) . . ?
C49A C46A C47A 105.3(5) . . ?
C43 C46A C47A 105.5(4) . . ?
C47B C46B C49B 112.8(6) . . ?
C47B C46B C43 113.5(5) . . ?
C49B C46B C43 103.6(4) . . ?
C47B C46B C48B 106.1(5) . . ?
C49B C46B C48B 108.6(7) . . ?
C43 C46B C48B 112.3(4) . . ?
O13 S1 O12 116.23(11) . . ?
O13 S1 O11 115.66(11) . . ?
O12 S1 O11 111.98(11) . . ?
O13 S1 C10 104.75(13) . . ?
O12 S1 C10 103.94(15) . . ?
O11 S1 C10 102.12(12) . . ?
S1 O11 Sb 110.13(9) . . ?
S1 O12 Sb 87.92(8) . . ?
F11 C10 F13 107.3(3) . . ?
F11 C10 F12 109.5(3) . . ?
F13 C10 F12 107.9(3) . . ?
F11 C10 S1 111.8(2) . . ?
F13 C10 S1 110.1(2) . . ?
F12 C10 S1 110.1(2) . . ?
O23 S2 O22 115.84(10) . . ?
O23 S2 O21 115.81(10) . . ?
O22 S2 O21 112.17(9) . . ?
O23 S2 C20 104.08(12) . . ?
O22 S2 C20 104.63(13) . . ?
O21 S2 C20 102.22(11) . . ?
S2 O21 Sb 111.09(8) . . ?
S2 O22 Sb 86.52(7) . . ?
F22 C20 F23 106.9(2) . . ?
F22 C20 F21 106.5(2) . . ?
F23 C20 F21 108.8(3) . . ?
F22 C20 S2 111.3(2) . . ?
F23 C20 S2 111.50(17) . . ?
F21 C20 S2 111.57(18) . . ?
O33 S3 O32 114.28(11) . . ?
O33 S3 O31 116.18(10) . . ?
O32 S3 O31 113.71(10) . . ?
O33 S3 C30 104.95(16) . . ?
O32 S3 C30 102.62(19) . . ?
O31 S3 C30 102.89(14) . . ?
F32 C30 F31 108.0(3) . . ?
F32 C30 F33 106.3(4) . . ?
F31 C30 F33 108.1(4) . . ?
F32 C30 S3 112.3(3) . . ?
F31 C30 S3 112.4(3) . . ?
F33 C30 S3 109.4(3) . . ?
N1S C1S C2S 174.5(7) . . ?

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 Sb N1 C11 -8.74(11) . . . . ?
N4 Sb N1 C11 -90.59(12) . . . . ?
N3 Sb N1 C11 -48.51(18) . . . . ?
O11 Sb N1 C11 56.01(12) . . . . ?
O21 Sb N1 C11 -163.40(13) . . . . ?
O12 Sb N1 C11 93.23(12) . . . . ?
O22 Sb N1 C11 -150.75(11) . . . . ?
N2 Sb N1 C15 -176.04(15) . . . . ?
N4 Sb N1 C15 102.11(14) . . . . ?
N3 Sb N1 C15 144.20(14) . . . . ?
O11 Sb N1 C15 -111.28(14) . . . . ?
O21 Sb N1 C15 29.31(14) . . . . ?
O12 Sb N1 C15 -74.06(14) . . . . ?
O22 Sb N1 C15 41.96(15) . . . . ?
N4 Sb N2 C25 -85.00(16) . . . . ?
N1 Sb N2 C25 -176.68(16) . . . . ?
N3 Sb N2 C25 -13.32(15) . . . . ?
O11 Sb N2 C25 70.42(15) . . . . ?
O21 Sb N2 C25 -135.48(14) . . . . ?
O12 Sb N2 C25 113.12(15) . . . . ?
O22 Sb N2 C25 -59.11(18) . . . . ?
N4 Sb N2 C21 96.93(13) . . . . ?
N1 Sb N2 C21 5.25(12) . . . . ?
N3 Sb N2 C21 168.61(13) . . . . ?
O11 Sb N2 C21 -107.65(13) . . . . ?
O21 Sb N2 C21 46.45(16) . . . . ?
O12 Sb N2 C21 -64.96(13) . . . . ?
O22 Sb N2 C21 122.82(12) . . . . ?
N2 Sb N3 C31 -98.36(12) . . . . ?
N4 Sb N3 C31 -15.72(11) . . . . ?
N1 Sb N3 C31 -60.72(17) . . . . ?
O11 Sb N3 C31 -170.23(12) . . . . ?
O21 Sb N3 C31 46.16(13) . . . . ?
O12 Sb N3 C31 166.82(11) . . . . ?
O22 Sb N3 C31 54.10(11) . . . . ?
N2 Sb N3 C35 96.95(14) . . . . ?
N4 Sb N3 C35 179.59(15) . . . . ?
N1 Sb N3 C35 134.60(14) . . . . ?
O11 Sb N3 C35 25.09(14) . . . . ?
O21 Sb N3 C35 -118.53(14) . . . . ?
O12 Sb N3 C35 2.13(16) . . . . ?
O22 Sb N3 C35 -110.59(14) . . . . ?
N2 Sb N4 C45 -84.29(14) . . . . ?
N1 Sb N4 C45 -11.92(14) . . . . ?
N3 Sb N4 C45 -173.50(15) . . . . ?
O11 Sb N4 C45 -126.65(14) . . . . ?
O21 Sb N4 C45 64.97(13) . . . . ?
O12 Sb N4 C45 -0.1(3) . . . . ?
O22 Sb N4 C45 112.48(14) . . . . ?
N2 Sb N4 C41 103.50(12) . . . . ?
N1 Sb N4 C41 175.87(12) . . . . ?
N3 Sb N4 C41 14.30(11) . . . . ?
O11 Sb N4 C41 61.14(16) . . . . ?
O21 Sb N4 C41 -107.24(12) . . . . ?
O12 Sb N4 C41 -172.27(15) . . . . ?
O22 Sb N4 C41 -59.73(11) . . . . ?
C15 N1 C11 C12 -1.6(2) . . . . ?
Sb N1 C11 C12 -169.30(12) . . . . ?
C15 N1 C11 C21 178.51(16) . . . . ?
Sb N1 C11 C21 10.78(18) . . . . ?
N1 C11 C12 C13 -0.3(3) . . . . ?
C21 C11 C12 C13 179.56(16) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C11 C12 C13 C16 179.73(17) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C16 C13 C14 C15 -179.54(18) . . . . ?
C11 N1 C15 C14 1.8(3) . . . . ?
Sb N1 C15 C14 168.85(14) . . . . ?
C13 C14 C15 N1 -0.2(3) . . . . ?
C12 C13 C16 C18 -102.7(2) . . . . ?
C14 C13 C16 C18 75.0(3) . . . . ?
C12 C13 C16 C17 17.2(3) . . . . ?
C14 C13 C16 C17 -165.1(2) . . . . ?
C12 C13 C16 C19 136.7(2) . . . . ?
C14 C13 C16 C19 -45.6(3) . . . . ?
C25 N2 C21 C22 0.3(3) . . . . ?
Sb N2 C21 C22 178.46(13) . . . . ?
C25 N2 C21 C11 -179.76(16) . . . . ?
Sb N2 C21 C11 -1.6(2) . . . . ?
N1 C11 C21 N2 -6.2(2) . . . . ?
C12 C11 C21 N2 173.91(16) . . . . ?
N1 C11 C21 C22 173.75(16) . . . . ?
C12 C11 C21 C22 -6.2(3) . . . . ?
N2 C21 C22 C23 0.2(3) . . . . ?
C11 C21 C22 C23 -179.75(16) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C21 C22 C23 C26 -179.12(17) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C26 C23 C24 C25 178.6(2) . . . . ?
C21 N2 C25 C24 -0.9(3) . . . . ?
Sb N2 C25 C24 -178.94(16) . . . . ?
C23 C24 C25 N2 0.9(3) . . . . ?
C22 C23 C26 C27 -12.7(3) . . . . ?
C24 C23 C26 C27 168.3(2) . . . . ?
C22 C23 C26 C29 107.1(2) . . . . ?
C24 C23 C26 C29 -71.9(3) . . . . ?
C22 C23 C26 C28 -134.6(2) . . . . ?
C24 C23 C26 C28 46.4(3) . . . . ?
C35 N3 C31 C32 -1.0(2) . . . . ?
Sb N3 C31 C32 -166.25(12) . . . . ?
C35 N3 C31 C41 -179.52(15) . . . . ?
Sb N3 C31 C41 15.21(18) . . . . ?
N3 C31 C32 C33 -0.4(3) . . . . ?
C41 C31 C32 C33 178.05(15) . . . . ?
C31 C32 C33 C34 0.9(2) . . . . ?
C31 C32 C33 C36 -177.53(16) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C36 C33 C34 C35 178.38(17) . . . . ?
C31 N3 C35 C34 1.8(3) . . . . ?
Sb N3 C35 C34 166.02(14) . . . . ?
C33 C34 C35 N3 -1.3(3) . . . . ?
C32 C33 C36 C37 -3.9(3) . . . . ?
C34 C33 C36 C37 177.73(18) . . . . ?
C32 C33 C36 C38 -124.75(19) . . . . ?
C34 C33 C36 C38 56.9(2) . . . . ?
C32 C33 C36 C39 115.7(2) . . . . ?
C34 C33 C36 C39 -62.7(2) . . . . ?
C45 N4 C41 C42 -3.3(2) . . . . ?
Sb N4 C41 C42 169.14(13) . . . . ?
C45 N4 C41 C31 175.89(15) . . . . ?
Sb N4 C41 C31 -11.66(18) . . . . ?
N3 C31 C41 N4 -2.9(2) . . . . ?
C32 C31 C41 N4 178.62(15) . . . . ?
N3 C31 C41 C42 176.30(16) . . . . ?
C32 C31 C41 C42 -2.2(3) . . . . ?
N4 C41 C42 C43 1.8(3) . . . . ?
C31 C41 C42 C43 -177.31(17) . . . . ?
C41 C42 C43 C44 1.8(3) . . . . ?
C41 C42 C43 C46B 173.2(3) . . . . ?
C41 C42 C43 C46A -168.7(3) . . . . ?
C42 C43 C44 C45 -3.9(3) . . . . ?
C46B C43 C44 C45 -175.4(3) . . . . ?
C46A C43 C44 C45 166.4(3) . . . . ?
C41 N4 C45 C44 1.2(3) . . . . ?
Sb N4 C45 C44 -171.02(14) . . . . ?
C43 C44 C45 N4 2.5(3) . . . . ?
C44 C43 C46A C48A -112.2(4) . . . . ?
C42 C43 C46A C48A 57.7(5) . . . . ?
C44 C43 C46A C49A 13.7(6) . . . . ?
C42 C43 C46A C49A -176.4(4) . . . . ?
C44 C43 C46A C47A 127.3(4) . . . . ?
C42 C43 C46A C47A -62.8(5) . . . . ?
C44 C43 C46B C47B 173.0(4) . . . . ?
C42 C43 C46B C47B 1.9(6) . . . . ?
C44 C43 C46B C49B -64.4(7) . . . . ?
C42 C43 C46B C49B 124.5(6) . . . . ?
C44 C43 C46B C48B 52.6(6) . . . . ?
C42 C43 C46B C48B -118.4(5) . . . . ?
O13 S1 O11 Sb -149.26(10) . . . . ?
O12 S1 O11 Sb -12.98(13) . . . . ?
C10 S1 O11 Sb 97.65(13) . . . . ?
N2 Sb O11 S1 123.20(10) . . . . ?
N4 Sb O11 S1 167.87(7) . . . . ?
N1 Sb O11 S1 57.87(10) . . . . ?
N3 Sb O11 S1 -147.97(10) . . . . ?
O21 Sb O11 S1 -30.25(14) . . . . ?
O12 Sb O11 S1 7.33(8) . . . . ?
O22 Sb O11 S1 -92.65(10) . . . . ?
O13 S1 O12 Sb 146.11(10) . . . . ?
O11 S1 O12 Sb 10.10(10) . . . . ?
C10 S1 O12 Sb -99.38(10) . . . . ?
N2 Sb O12 S1 -66.14(10) . . . . ?
N4 Sb O12 S1 -148.16(13) . . . . ?
N1 Sb O12 S1 -135.77(11) . . . . ?
N3 Sb O12 S1 24.07(13) . . . . ?
O11 Sb O12 S1 -7.02(7) . . . . ?
O21 Sb O12 S1 150.51(9) . . . . ?
O22 Sb O12 S1 108.45(9) . . . . ?
O13 S1 C10 F11 62.2(3) . . . . ?
O12 S1 C10 F11 -60.2(3) . . . . ?
O11 S1 C10 F11 -176.8(2) . . . . ?
O13 S1 C10 F13 -178.6(2) . . . . ?
O12 S1 C10 F13 59.0(3) . . . . ?
O11 S1 C10 F13 -57.6(3) . . . . ?
O13 S1 C10 F12 -59.8(2) . . . . ?
O12 S1 C10 F12 177.8(2) . . . . ?
O11 S1 C10 F12 61.2(2) . . . . ?
O23 S2 O21 Sb 110.21(10) . . . . ?
O22 S2 O21 Sb -25.83(13) . . . . ?
C20 S2 O21 Sb -137.38(11) . . . . ?
N2 Sb O21 S2 138.56(9) . . . . ?
N4 Sb O21 S2 85.57(9) . . . . ?
N1 Sb O21 S2 178.64(10) . . . . ?
N3 Sb O21 S2 24.66(11) . . . . ?
O11 Sb O21 S2 -83.45(11) . . . . ?
O12 Sb O21 S2 -111.00(9) . . . . ?
O22 Sb O21 S2 14.18(7) . . . . ?
O23 S2 O22 Sb -116.33(9) . . . . ?
O21 S2 O22 Sb 19.70(10) . . . . ?
C20 S2 O22 Sb 129.73(9) . . . . ?
O23 S2 C20 F22 58.6(2) . . . . ?
O22 S2 C20 F22 -179.41(17) . . . . ?
O21 S2 C20 F22 -62.3(2) . . . . ?
O23 S2 C20 F23 177.9(2) . . . . ?
O22 S2 C20 F23 -60.1(2) . . . . ?
O21 S2 C20 F23 57.0(2) . . . . ?
O23 S2 C20 F21 -60.2(2) . . . . ?
O22 S2 C20 F21 61.8(2) . . . . ?
O21 S2 C20 F21 178.9(2) . . . . ?
O33 S3 C30 F32 58.6(3) . . . . ?
O32 S3 C30 F32 178.4(3) . . . . ?
O31 S3 C30 F32 -63.3(3) . . . . ?
O33 S3 C30 F31 -63.3(4) . . . . ?
O32 S3 C30 F31 56.4(4) . . . . ?
O31 S3 C30 F31 174.7(3) . . . . ?
O33 S3 C30 F33 176.5(3) . . . . ?
O32 S3 C30 F33 -63.8(4) . . . . ?
O31 S3 C30 F33 54.5(4) . . . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_vic1514
_database_code_depnum_ccdc_archive 'CCDC 1410572'
_audit_update_record             
;
2015-07-05 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_vrf_CHEMW03_vic1514             
;
RESPONSE: Attempts to refine peaks of residual electron density as
disordered or partial-occupancy solvent acetonitrile nitrogen or
carbon atoms were unsuccessful.  The data were corrected for
disordered electron density through use of the SQUEEZE procedure as
implemented in PLATON (Spek, A. L. Acta Crystallogr. 2015, C71, 9-18.
PLATON - a multipurpose crystallographic tool.  Utrecht University,
Utrecht, The Netherlands).  A total solvent-accessible void volume of
501.1 cubic Angstroms with a total electron count of 101 (consistent
with four molecules of solvent acetonitrile, or one molecule per
formula unit of the [P(dmap)3]3+ ion) was found in the unit cell.
Note that there is already one molecule of acetonitrile included in
the asymmetric unit (per two [P(dmap)3]3+ ions and six triflate ions),
thus the total number of CH3CN molecules in the unit cell would be
six, or 1.5 CH3CN per every [P(dmap)3][CF3SO3]3 formula unit.
;

_vrf_PLAT041_vic1514             
;
RESPONSE: See above response to CHEMW03 alert resulting from the use
of PLATON/SQUEEZE due to solvent disorder.
;

_vrf_PLAT068_vic1514             
;
RESPONSE: See above response to CHEMW03 alert resulting from the use
of PLATON/SQUEEZE due to solvent disorder.
;

_vrf_FORMU01_vic1514             
;
RESPONSE: See above response to CHEMW03 alert resulting from the use
of PLATON/SQUEEZE due to solvent disorder.
;

_vrf_CELLZ01_vic1514             
;
RESPONSE: See above response to CHEMW03 alert resulting from the use
of PLATON/SQUEEZE due to solvent disorder.
;

_vrf_PLAT042_vic1514             
;
RESPONSE: See above response to CHEMW03 alert resulting from the use
of PLATON/SQUEEZE due to solvent disorder.
;

_vrf_PLAT606_vic1514             
;
RESPONSE: See above response to CHEMW03 alert resulting from the use
of PLATON/SQUEEZE due to solvent disorder.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H30 N6 P, 3(C F3 O3 S), 1.5(C2 H3 N)'
_chemical_formula_sum            'C27 H34.5 F9 N7.5 O9 P S3'
_chemical_formula_weight         906.27

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.2699(7)
_cell_length_b                   15.7880(8)
_cell_length_c                   20.4958(10)
_cell_angle_alpha                76.0415(7)
_cell_angle_beta                 87.9220(7)
_cell_angle_gamma                73.5660(7)
_cell_volume                     3994.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.55

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    0.325
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8870
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37238
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.024
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19236
_reflns_number_gt                13732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0999P)²+0.3039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19236
_refine_ls_number_parameters     1040
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1744
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.37199(4) 0.16355(3) 0.18910(2) 0.02933(12) Uani 1 1 d . . . . .
N11 N 0.25444(13) 0.16845(11) 0.14898(8) 0.0305(3) Uani 1 1 d . . . . .
N12 N -0.03308(14) 0.14780(13) 0.09592(9) 0.0399(4) Uani 1 1 d . . . . .
N21 N 0.45135(13) 0.06172(11) 0.17248(8) 0.0296(3) Uani 1 1 d . . . . .
N22 N 0.63740(17) -0.18824(13) 0.15195(10) 0.0482(5) Uani 1 1 d . . . . .
N31 N 0.41779(13) 0.23892(11) 0.12536(8) 0.0297(3) Uani 1 1 d . . . . .
N32 N 0.56416(15) 0.39562(12) -0.01593(9) 0.0392(4) Uani 1 1 d . . . . .
C11 C 0.16300(16) 0.22072(14) 0.16808(10) 0.0332(4) Uani 1 1 d . . . . .
H11 H 0.1670 0.2599 0.1959 0.040 Uiso 1 1 calc R U . . .
C12 C 0.06715(16) 0.21934(14) 0.14932(10) 0.0346(4) Uani 1 1 d . . . . .
H12 H 0.0057 0.2587 0.1625 0.042 Uiso 1 1 calc R U . . .
C13 C 0.05823(16) 0.15872(13) 0.10969(10) 0.0322(4) Uani 1 1 d . . . . .
C14 C 0.15427(17) 0.10883(15) 0.08687(11) 0.0381(5) Uani 1 1 d . . . . .
H14 H 0.1526 0.0712 0.0573 0.046 Uiso 1 1 calc R U . . .
C15 C 0.24700(16) 0.11434(15) 0.10670(10) 0.0355(5) Uani 1 1 d . . . . .
H15 H 0.3097 0.0797 0.0911 0.043 Uiso 1 1 calc R U . . .
C16 C -0.13159(18) 0.19705(19) 0.12156(14) 0.0537(6) Uani 1 1 d . . . . .
H16A H -0.1913 0.1864 0.1013 0.064 Uiso 1 1 calc R U . . .
H16B H -0.1379 0.2623 0.1099 0.064 Uiso 1 1 calc R U . . .
H16C H -0.1313 0.1752 0.1706 0.064 Uiso 1 1 calc R U . . .
C17 C -0.0389(2) 0.0786(2) 0.06002(17) 0.0632(8) Uani 1 1 d . . . . .
H17A H -0.1128 0.0830 0.0518 0.076 Uiso 1 1 calc R U . . .
H17B H -0.0036 0.0178 0.0875 0.076 Uiso 1 1 calc R U . . .
H17C H -0.0043 0.0889 0.0170 0.076 Uiso 1 1 calc R U . . .
C21 C 0.50355(16) 0.05288(14) 0.11422(10) 0.0342(4) Uani 1 1 d . . . . .
H21 H 0.4967 0.1053 0.0784 0.041 Uiso 1 1 calc R U . . .
C22 C 0.56423(16) -0.02834(15) 0.10659(11) 0.0362(5) Uani 1 1 d . . . . .
H22 H 0.5986 -0.0319 0.0655 0.043 Uiso 1 1 calc R U . . .
C23 C 0.57768(17) -0.10859(14) 0.15886(11) 0.0368(5) Uani 1 1 d . . . . .
C24 C 0.52427(18) -0.09696(15) 0.21941(11) 0.0393(5) Uani 1 1 d . . . . .
H24 H 0.5311 -0.1479 0.2565 0.047 Uiso 1 1 calc R U . . .
C25 C 0.46444(17) -0.01440(14) 0.22420(10) 0.0337(4) Uani 1 1 d . . . . .
H25 H 0.4299 -0.0086 0.2650 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6909(2) -0.19755(18) 0.08888(13) 0.0545(6) Uani 1 1 d . . . . .
H26A H 0.7381 -0.2593 0.0949 0.065 Uiso 1 1 calc R U . . .
H26B H 0.7319 -0.1535 0.0768 0.065 Uiso 1 1 calc R U . . .
H26C H 0.6386 -0.1860 0.0529 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6507(4) -0.2715(2) 0.20340(18) 0.1007(15) Uani 1 1 d . . . . .
H27A H 0.7076 -0.3198 0.1916 0.121 Uiso 1 1 calc R U . . .
H27B H 0.5852 -0.2892 0.2069 0.121 Uiso 1 1 calc R U . . .
H27C H 0.6682 -0.2620 0.2466 0.121 Uiso 1 1 calc R U . . .
C31 C 0.36896(16) 0.28630(14) 0.06390(10) 0.0329(4) Uani 1 1 d . . . . .
H31 H 0.3017 0.2817 0.0539 0.040 Uiso 1 1 calc R U . . .
C32 C 0.41434(17) 0.33909(14) 0.01764(10) 0.0348(4) Uani 1 1 d . . . . .
H32 H 0.3784 0.3708 -0.0243 0.042 Uiso 1 1 calc R U . . .
C33 C 0.51494(16) 0.34819(13) 0.03035(10) 0.0324(4) Uani 1 1 d . . . . .
C34 C 0.56003(16) 0.30383(14) 0.09628(10) 0.0335(4) Uani 1 1 d . . . . .
H34 H 0.6247 0.3111 0.1089 0.040 Uiso 1 1 calc R U . . .
C35 C 0.51146(15) 0.25153(13) 0.14094(10) 0.0308(4) Uani 1 1 d . . . . .
H35 H 0.5431 0.2226 0.1844 0.037 Uiso 1 1 calc R U . . .
C36 C 0.5230(2) 0.43188(18) -0.08546(12) 0.0518(6) Uani 1 1 d . . . . .
H36A H 0.5713 0.4619 -0.1124 0.062 Uiso 1 1 calc R U . . .
H36B H 0.4539 0.4760 -0.0865 0.062 Uiso 1 1 calc R U . . .
H36C H 0.5163 0.3820 -0.1041 0.062 Uiso 1 1 calc R U . . .
C37 C 0.6688(2) 0.40232(19) -0.00295(14) 0.0540(6) Uani 1 1 d . . . . .
H37A H 0.6858 0.4485 -0.0395 0.065 Uiso 1 1 calc R U . . .
H37B H 0.7207 0.3434 -0.0004 0.065 Uiso 1 1 calc R U . . .
H37C H 0.6700 0.4196 0.0398 0.065 Uiso 1 1 calc R U . . .
P2 P 0.61721(4) 0.32942(3) 0.30659(3) 0.02970(12) Uani 1 1 d . . . . .
N41 N 0.57938(13) 0.24662(11) 0.36834(8) 0.0297(3) Uani 1 1 d . . . . .
N42 N 0.42850(14) 0.10168(11) 0.51508(9) 0.0344(4) Uani 1 1 d . . . . .
N51 N 0.53558(13) 0.42458(11) 0.33081(8) 0.0302(3) Uani 1 1 d . . . . .
N52 N 0.35115(17) 0.66192(14) 0.37386(12) 0.0535(5) Uani 1 1 d . . . . .
N61 N 0.73573(13) 0.32464(11) 0.34495(8) 0.0303(3) Uani 1 1 d . . . . .
N62 N 1.02990(14) 0.33918(13) 0.39164(10) 0.0414(4) Uani 1 1 d . . . . .
C41 C 0.48680(15) 0.23160(13) 0.35369(10) 0.0307(4) Uani 1 1 d . . . . .
H41 H 0.4564 0.2571 0.3095 0.037 Uiso 1 1 calc R U . . .
C42 C 0.43727(16) 0.18206(13) 0.39950(10) 0.0317(4) Uani 1 1 d . . . . .
H42 H 0.3739 0.1724 0.3870 0.038 Uiso 1 1 calc R U . . .
C43 C 0.47945(16) 0.14394(12) 0.46685(10) 0.0312(4) Uani 1 1 d . . . . .
C44 C 0.58047(16) 0.15399(13) 0.47915(10) 0.0329(4) Uani 1 1 d . . . . .
H44 H 0.6153 0.1252 0.5218 0.040 Uiso 1 1 calc R U . . .
C45 C 0.62695(16) 0.20372(13) 0.43120(10) 0.0320(4) Uani 1 1 d . . . . .
H45 H 0.6939 0.2094 0.4408 0.038 Uiso 1 1 calc R U . . .
C46 C 0.32356(18) 0.09602(17) 0.50313(13) 0.0472(6) Uani 1 1 d . . . . .
H46A H 0.3062 0.0507 0.5402 0.057 Uiso 1 1 calc R U . . .
H46B H 0.3212 0.0780 0.4608 0.057 Uiso 1 1 calc R U . . .
H46C H 0.2725 0.1555 0.5003 0.057 Uiso 1 1 calc R U . . .
C47 C 0.46730(19) 0.07191(16) 0.58508(11) 0.0435(5) Uani 1 1 d . . . . .
H47A H 0.4206 0.0406 0.6126 0.052 Uiso 1 1 calc R U . . .
H47B H 0.4689 0.1249 0.6015 0.052 Uiso 1 1 calc R U . . .
H47C H 0.5384 0.0302 0.5881 0.052 Uiso 1 1 calc R U . . .
C51 C 0.48873(16) 0.42442(14) 0.39172(10) 0.0335(4) Uani 1 1 d . . . . .
H51 H 0.4994 0.3683 0.4243 0.040 Uiso 1 1 calc R U . . .
C52 C 0.42857(17) 0.50061(15) 0.40679(11) 0.0387(5) Uani 1 1 d . . . . .
H52 H 0.3983 0.4975 0.4497 0.046 Uiso 1 1 calc R U . . .
C53 C 0.40950(17) 0.58589(15) 0.35945(12) 0.0399(5) Uani 1 1 d . . . . .
C54 C 0.45546(19) 0.58402(15) 0.29565(12) 0.0427(5) Uani 1 1 d . . . . .
H54 H 0.4431 0.6387 0.2613 0.051 Uiso 1 1 calc R U . . .
C55 C 0.51587(18) 0.50597(14) 0.28351(11) 0.0371(5) Uani 1 1 d . . . . .
H55 H 0.5461 0.5070 0.2407 0.045 Uiso 1 1 calc R U . . .
C56 C 0.3269(3) 0.74900(18) 0.32366(17) 0.0741(9) Uani 1 1 d . . . . .
H56A H 0.2756 0.7953 0.3415 0.089 Uiso 1 1 calc R U . . .
H56B H 0.2975 0.7425 0.2826 0.089 Uiso 1 1 calc R U . . .
H56C H 0.3914 0.7675 0.3133 0.089 Uiso 1 1 calc R U . . .
C57 C 0.3128(3) 0.6634(2) 0.44077(17) 0.0776(10) Uani 1 1 d . . . . .
H57A H 0.2850 0.7265 0.4443 0.093 Uiso 1 1 calc R U . . .
H57B H 0.3706 0.6314 0.4740 0.093 Uiso 1 1 calc R U . . .
H57C H 0.2569 0.6331 0.4493 0.093 Uiso 1 1 calc R U . . .
C61 C 0.74717(16) 0.38584(14) 0.37990(10) 0.0348(4) Uani 1 1 d . . . . .
H61 H 0.6860 0.4267 0.3920 0.042 Uiso 1 1 calc R U . . .
C62 C 0.84205(17) 0.38958(15) 0.39735(11) 0.0379(5) Uani 1 1 d . . . . .
H62 H 0.8464 0.4320 0.4223 0.045 Uiso 1 1 calc R U . . .
C63 C 0.93630(16) 0.33136(14) 0.37933(10) 0.0327(4) Uani 1 1 d . . . . .
C64 C 0.92250(17) 0.26594(14) 0.34566(11) 0.0369(5) Uani 1 1 d . . . . .
H64 H 0.9822 0.2221 0.3352 0.044 Uiso 1 1 calc R U . . .
C65 C 0.82548(17) 0.26594(13) 0.32861(11) 0.0349(4) Uani 1 1 d . . . . .
H65 H 0.8188 0.2236 0.3043 0.042 Uiso 1 1 calc R U . . .
C66 C 1.12612(18) 0.28164(19) 0.37031(15) 0.0558(7) Uani 1 1 d . . . . .
H66A H 1.1873 0.2881 0.3919 0.067 Uiso 1 1 calc R U . . .
H66B H 1.1305 0.3003 0.3213 0.067 Uiso 1 1 calc R U . . .
H66C H 1.1250 0.2180 0.3834 0.067 Uiso 1 1 calc R U . . .
C67 C 1.0385(2) 0.4140(2) 0.42013(18) 0.0735(9) Uani 1 1 d . . . . .
H67A H 1.1127 0.4115 0.4241 0.088 Uiso 1 1 calc R U . . .
H67B H 1.0081 0.4080 0.4647 0.088 Uiso 1 1 calc R U . . .
H67C H 1.0004 0.4723 0.3906 0.088 Uiso 1 1 calc R U . . .
S1 S 0.29468(4) 0.41863(4) 0.20509(3) 0.03685(13) Uani 1 1 d . . . . .
F11 F 0.23865(16) 0.57848(12) 0.23169(14) 0.1051(8) Uani 1 1 d . . . . .
F12 F 0.12037(12) 0.50678(14) 0.25093(12) 0.0906(7) Uani 1 1 d . . . . .
F13 F 0.25405(15) 0.46846(16) 0.31769(10) 0.0855(6) Uani 1 1 d . . . . .
O11 O 0.26832(15) 0.33641(12) 0.23552(10) 0.0575(5) Uani 1 1 d . . . . .
O12 O 0.40258(13) 0.41282(12) 0.21685(9) 0.0506(4) Uani 1 1 d . . . . .
O13 O 0.25437(18) 0.45994(17) 0.13784(10) 0.0811(7) Uani 1 1 d . . . . .
C10 C 0.2229(2) 0.49701(18) 0.25349(17) 0.0568(7) Uani 1 1 d . . . . .
S2 S 0.70050(4) 0.07484(3) 0.28738(3) 0.03407(12) Uani 1 1 d . . . . .
F21 F 0.75948(15) -0.09025(11) 0.26984(13) 0.0989(8) Uani 1 1 d . . . . .
F22 F 0.87786(12) -0.01914(13) 0.24835(12) 0.0857(6) Uani 1 1 d . . . . .
F23 F 0.74792(15) 0.01349(14) 0.17936(10) 0.0822(6) Uani 1 1 d . . . . .
O21 O 0.72445(14) 0.15691(11) 0.25207(9) 0.0475(4) Uani 1 1 d . . . . .
O22 O 0.59332(12) 0.07693(11) 0.27658(8) 0.0435(4) Uani 1 1 d . . . . .
O23 O 0.73974(15) 0.04092(14) 0.35551(9) 0.0630(5) Uani 1 1 d . . . . .
C20 C 0.7756(2) -0.00957(17) 0.24403(17) 0.0558(7) Uani 1 1 d . . . . .
S3 S 0.21068(4) 0.02485(4) 0.34831(3) 0.03932(14) Uani 1 1 d . . . . .
F31 F 0.09402(13) -0.07429(10) 0.32510(8) 0.0578(4) Uani 1 1 d . . . . .
F32 F 0.03783(13) 0.06861(12) 0.27620(10) 0.0778(5) Uani 1 1 d . . . . .
F33 F 0.17089(17) -0.01722(15) 0.23924(8) 0.0858(6) Uani 1 1 d . . . . .
O31 O 0.24310(16) 0.09805(14) 0.30594(10) 0.0636(5) Uani 1 1 d . . . . .
O32 O 0.29147(16) -0.05851(13) 0.36892(12) 0.0710(6) Uani 1 1 d . . . . .
O33 O 0.14333(17) 0.05136(14) 0.40083(10) 0.0671(6) Uani 1 1 d . . . . .
C30 C 0.1242(2) -0.00110(17) 0.29530(13) 0.0484(6) Uani 1 1 d . . . . .
S4A S 0.7832(4) 0.4721(4) 0.1542(4) 0.0514(14) Uani 0.6 1 d D . P A 1
F41A F 0.9266(7) 0.5555(5) 0.1618(3) 0.124(4) Uani 0.6 1 d . . P A 1
F42A F 0.9660(4) 0.4120(4) 0.2159(3) 0.0860(18) Uani 0.6 1 d . . P A 1
F43A F 0.8576(4) 0.5158(3) 0.25053(19) 0.1115(15) Uani 0.6 1 d . . P A 1
O41A O 0.7489(4) 0.4076(5) 0.1978(3) 0.122(2) Uani 0.6 1 d . . P A 1
O42A O 0.7200(7) 0.5590(4) 0.1269(4) 0.102(3) Uani 0.6 1 d . . P A 1
O43A O 0.8424(4) 0.4338(4) 0.0997(3) 0.0964(14) Uani 0.6 1 d . . P A 1
C40A C 0.8897(5) 0.4929(4) 0.1952(3) 0.0497(18) Uiso 0.6 1 d D . P A 1
S4B S 0.7874(5) 0.4690(6) 0.1596(6) 0.0448(18) Uani 0.4 1 d D . P A 2
F41B F 0.9754(3) 0.4721(5) 0.1404(3) 0.0989(18) Uani 0.4 1 d . . P A 2
F42B F 0.9500(7) 0.4364(6) 0.2407(4) 0.114(4) Uani 0.4 1 d . . P A 2
F43B F 0.8959(9) 0.5667(7) 0.1857(8) 0.130(5) Uani 0.4 1 d . . P A 2
O41B O 0.7199(4) 0.4833(4) 0.2192(3) 0.0602(13) Uani 0.4 1 d . . P A 2
O42B O 0.7484(9) 0.5294(7) 0.1034(5) 0.123(5) Uani 0.4 1 d . . P A 2
O43B O 0.8152(5) 0.3775(5) 0.1606(5) 0.108(3) Uani 0.4 1 d . . P A 2
C40B C 0.9087(7) 0.4827(6) 0.1851(4) 0.044(2) Uiso 0.4 1 d D . P A 2
S5 S 0.33371(5) 0.86526(4) 0.03554(3) 0.05047(17) Uani 1 1 d . . . . .
F51 F 0.3272(2) 0.87183(18) 0.16081(10) 0.1162(8) Uani 1 1 d . . . . .
F52 F 0.3217(3) 0.74457(16) 0.14413(13) 0.1439(12) Uani 1 1 d . . . . .
F53 F 0.18877(18) 0.86056(18) 0.12410(13) 0.1112(8) Uani 1 1 d . . . . .
O51 O 0.28917(19) 0.81760(17) -0.00017(12) 0.0896(8) Uani 1 1 d . . . . .
O52 O 0.2918(3) 0.96053(15) 0.01897(13) 0.1165(11) Uani 1 1 d . . . . .
O53 O 0.44480(17) 0.8329(2) 0.04084(15) 0.1010(9) Uani 1 1 d . . . . .
C50 C 0.2917(3) 0.8334(2) 0.11965(15) 0.0670(8) Uani 1 1 d . . . . .
S6 S 0.36962(5) 0.34398(4) 0.57796(3) 0.04736(16) Uani 1 1 d . . . . .
F61 F 0.20343(16) 0.36703(16) 0.65127(11) 0.0981(7) Uani 1 1 d . . . . .
F62 F 0.16889(18) 0.40069(18) 0.54817(13) 0.1207(9) Uani 1 1 d . . . . .
F63 F 0.2254(2) 0.25921(17) 0.60055(16) 0.1306(10) Uani 1 1 d . . . . .
O61 O 0.3894(2) 0.31250(14) 0.51749(11) 0.0861(8) Uani 1 1 d . . . . .
O62 O 0.42673(16) 0.28297(14) 0.63667(11) 0.0741(6) Uani 1 1 d . . . . .
O63 O 0.36336(16) 0.43789(12) 0.57019(10) 0.0617(5) Uani 1 1 d . . . . .
C60 C 0.2356(3) 0.3420(2) 0.59513(17) 0.0692(8) Uani 1 1 d . . . . .
N1S N -0.1322(2) 0.17259(18) 0.49987(13) 0.0733(7) Uani 1 1 d . . . . .
C1S C -0.0511(2) 0.1291(2) 0.52181(14) 0.0685(8) Uani 1 1 d . . . . .
C2S C 0.0503(2) 0.0707(3) 0.54846(17) 0.1059(15) Uani 1 1 d . . . . .
H2SA H 0.0412 0.0226 0.5866 0.127 Uiso 1 1 calc R U . . .
H2SB H 0.0903 0.1064 0.5635 0.127 Uiso 1 1 calc R U . . .
H2SC H 0.0885 0.0432 0.5134 0.127 Uiso 1 1 calc R U . . .


_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 N21 1.7578(16) . ?
P1 N31 1.7588(17) . ?
P1 N11 1.7635(17) . ?
P1 O31 3.0395(19) . ?
P1 O11 3.0462(18) . ?
P1 O22 3.2615(17) . ?
N11 C11 1.364(2) . ?
N11 C15 1.379(2) . ?
N12 C13 1.321(3) . ?
N12 C16 1.470(3) . ?
N12 C17 1.477(3) . ?
N21 C25 1.371(3) . ?
N21 C21 1.375(2) . ?
N22 C23 1.320(3) . ?
N22 C27 1.444(4) . ?
N22 C26 1.471(3) . ?
N31 C35 1.373(2) . ?
N31 C31 1.377(2) . ?
N32 C33 1.333(3) . ?
N32 C37 1.460(3) . ?
N32 C36 1.464(3) . ?
C11 C12 1.350(3) . ?
C12 C13 1.427(3) . ?
C13 C14 1.425(3) . ?
C14 C15 1.342(3) . ?
C21 C22 1.349(3) . ?
C22 C23 1.420(3) . ?
C23 C24 1.431(3) . ?
C24 C25 1.345(3) . ?
C31 C32 1.348(3) . ?
C32 C33 1.422(3) . ?
C33 C34 1.428(3) . ?
C34 C35 1.352(3) . ?
P2 N51 1.7541(16) . ?
P2 N41 1.7577(17) . ?
P2 N61 1.7582(17) . ?
P2 O41A 3.026(5) . ?
P2 O21 3.1387(16) . ?
P2 O12 3.2120(18) . ?
P2 O41B 3.250(5) . ?
N41 C41 1.372(3) . ?
N41 C45 1.383(3) . ?
N42 C43 1.330(3) . ?
N42 C46 1.454(3) . ?
N42 C47 1.461(3) . ?
N51 C55 1.374(3) . ?
N51 C51 1.374(3) . ?
N52 C53 1.325(3) . ?
N52 C57 1.448(4) . ?
N52 C56 1.464(4) . ?
N61 C65 1.373(2) . ?
N61 C61 1.376(2) . ?
N62 C63 1.321(3) . ?
N62 C66 1.463(3) . ?
N62 C67 1.471(3) . ?
C41 C42 1.348(3) . ?
C42 C43 1.430(3) . ?
C43 C44 1.432(3) . ?
C44 C45 1.349(3) . ?
C51 C52 1.341(3) . ?
C52 C53 1.419(3) . ?
C53 C54 1.426(3) . ?
C54 C55 1.341(3) . ?
C61 C62 1.342(3) . ?
C62 C63 1.423(3) . ?
C63 C64 1.427(3) . ?
C64 C65 1.346(3) . ?
S1 O13 1.426(2) . ?
S1 O11 1.4306(17) . ?
S1 O12 1.4342(17) . ?
S1 C10 1.811(3) . ?
F11 C10 1.329(3) . ?
F12 C10 1.326(3) . ?
F13 C10 1.324(4) . ?
S2 O23 1.4290(18) . ?
S2 O22 1.4372(16) . ?
S2 O21 1.4378(16) . ?
S2 C20 1.821(3) . ?
F21 C20 1.330(3) . ?
F22 C20 1.326(3) . ?
F23 C20 1.323(4) . ?
S3 O32 1.423(2) . ?
S3 O31 1.4299(18) . ?
S3 O33 1.4383(19) . ?
S3 C30 1.799(3) . ?
F31 C30 1.331(3) . ?
F32 C30 1.338(3) . ?
F33 C30 1.330(3) . ?
S4A O41A 1.355(8) . ?
S4A O42A 1.383(9) . ?
S4A O43A 1.492(8) . ?
S4A C40A 1.815(5) . ?
F41A C40A 1.269(9) . ?
F42A C40A 1.369(8) . ?
F43A C40A 1.293(7) . ?
S4B O42B 1.318(14) . ?
S4B O43B 1.382(10) . ?
S4B O41B 1.512(11) . ?
S4B C40B 1.795(6) . ?
F41B C40B 1.258(10) . ?
F42B C40B 1.246(11) . ?
F43B C40B 1.292(14) . ?
S5 O52 1.407(2) . ?
S5 O51 1.414(2) . ?
S5 O53 1.416(2) . ?
S5 C50 1.790(3) . ?
F51 C50 1.319(4) . ?
F52 C50 1.318(4) . ?
F53 C50 1.318(4) . ?
S6 O62 1.430(2) . ?
S6 O63 1.4310(18) . ?
S6 O61 1.432(2) . ?
S6 C60 1.807(3) . ?
F61 C60 1.323(4) . ?
F62 C60 1.318(4) . ?
F63 C60 1.330(4) . ?
N1S C1S 1.140(4) . ?
C1S C2S 1.438(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 P1 N31 97.40(8) . . ?
N21 P1 N11 98.42(8) . . ?
N31 P1 N11 99.24(8) . . ?
N21 P1 O31 103.15(7) . . ?
N31 P1 O31 159.42(7) . . ?
N11 P1 O31 77.03(7) . . ?
N21 P1 O11 169.30(7) . . ?
N31 P1 O11 82.77(6) . . ?
N11 P1 O11 92.09(7) . . ?
O31 P1 O11 77.20(5) . . ?
N21 P1 O22 65.40(6) . . ?
N31 P1 O22 95.85(6) . . ?
N11 P1 O22 159.25(6) . . ?
O31 P1 O22 93.51(5) . . ?
O11 P1 O22 103.91(5) . . ?
C11 N11 C15 117.57(17) . . ?
C11 N11 P1 117.25(13) . . ?
C15 N11 P1 124.59(14) . . ?
C13 N12 C16 121.48(19) . . ?
C13 N12 C17 121.07(19) . . ?
C16 N12 C17 117.15(19) . . ?
C25 N21 C21 118.19(17) . . ?
C25 N21 P1 115.64(13) . . ?
C21 N21 P1 126.11(14) . . ?
C23 N22 C27 123.1(2) . . ?
C23 N22 C26 121.0(2) . . ?
C27 N22 C26 115.8(2) . . ?
C35 N31 C31 118.39(16) . . ?
C35 N31 P1 114.59(13) . . ?
C31 N31 P1 127.01(14) . . ?
C33 N32 C37 121.94(19) . . ?
C33 N32 C36 121.19(19) . . ?
C37 N32 C36 116.23(19) . . ?
C12 C11 N11 123.10(18) . . ?
C11 C12 C13 119.94(18) . . ?
N12 C13 C14 121.67(19) . . ?
N12 C13 C12 122.32(19) . . ?
C14 C13 C12 115.99(18) . . ?
C15 C14 C13 120.76(19) . . ?
C14 C15 N11 122.34(18) . . ?
C22 C21 N21 121.75(19) . . ?
C21 C22 C23 121.26(19) . . ?
N22 C23 C22 121.6(2) . . ?
N22 C23 C24 122.6(2) . . ?
C22 C23 C24 115.74(19) . . ?
C25 C24 C23 120.5(2) . . ?
C24 C25 N21 122.53(19) . . ?
C32 C31 N31 121.60(19) . . ?
C31 C32 C33 121.27(19) . . ?
N32 C33 C32 122.43(19) . . ?
N32 C33 C34 121.77(19) . . ?
C32 C33 C34 115.80(18) . . ?
C35 C34 C33 120.56(19) . . ?
C34 C35 N31 122.06(18) . . ?
N51 P2 N41 96.73(8) . . ?
N51 P2 N61 98.61(8) . . ?
N41 P2 N61 98.93(8) . . ?
N51 P2 O41A 104.41(16) . . ?
N41 P2 O41A 158.04(15) . . ?
N61 P2 O41A 72.37(10) . . ?
N51 P2 O21 169.31(7) . . ?
N41 P2 O21 80.62(6) . . ?
N61 P2 O21 92.04(6) . . ?
O41A P2 O21 79.62(16) . . ?
N51 P2 O12 68.68(6) . . ?
N41 P2 O12 98.85(7) . . ?
N61 P2 O12 159.24(7) . . ?
O41A P2 O12 94.34(9) . . ?
O21 P2 O12 101.36(5) . . ?
N51 P2 O41B 81.35(10) . . ?
N41 P2 O41B 167.32(11) . . ?
N61 P2 O41B 69.15(11) . . ?
O21 P2 O41B 103.47(9) . . ?
O12 P2 O41B 92.15(10) . . ?
C41 N41 C45 118.23(16) . . ?
C41 N41 P2 114.66(13) . . ?
C45 N41 P2 126.74(14) . . ?
C43 N42 C46 121.62(18) . . ?
C43 N42 C47 121.55(18) . . ?
C46 N42 C47 116.09(18) . . ?
C55 N51 C51 117.76(17) . . ?
C55 N51 P2 116.19(14) . . ?
C51 N51 P2 126.03(14) . . ?
C53 N52 C57 121.5(2) . . ?
C53 N52 C56 121.4(2) . . ?
C57 N52 C56 117.0(2) . . ?
C65 N61 C61 117.67(17) . . ?
C65 N61 P2 116.76(13) . . ?
C61 N61 P2 124.52(14) . . ?
C63 N62 C66 121.6(2) . . ?
C63 N62 C67 120.0(2) . . ?
C66 N62 C67 118.1(2) . . ?
C42 C41 N41 122.56(18) . . ?
C41 C42 C43 120.43(18) . . ?
N42 C43 C42 122.35(18) . . ?
N42 C43 C44 121.94(18) . . ?
C42 C43 C44 115.71(18) . . ?
C45 C44 C43 121.08(19) . . ?
C44 C45 N41 121.52(18) . . ?
C52 C51 N51 122.39(19) . . ?
C51 C52 C53 120.9(2) . . ?
N52 C53 C52 121.6(2) . . ?
N52 C53 C54 122.6(2) . . ?
C52 C53 C54 115.84(19) . . ?
C55 C54 C53 120.8(2) . . ?
C54 C55 N51 122.3(2) . . ?
C62 C61 N61 122.02(18) . . ?
C61 C62 C63 121.44(19) . . ?
N62 C63 C62 121.96(19) . . ?
N62 C63 C64 122.55(19) . . ?
C62 C63 C64 115.48(18) . . ?
C65 C64 C63 120.49(19) . . ?
C64 C65 N61 122.75(18) . . ?
O13 S1 O11 114.69(14) . . ?
O13 S1 O12 115.72(12) . . ?
O11 S1 O12 113.20(11) . . ?
O13 S1 C10 104.36(15) . . ?
O11 S1 C10 103.06(12) . . ?
O12 S1 C10 103.80(11) . . ?
S1 O11 P1 119.76(10) . . ?
S1 O12 P2 151.23(11) . . ?
F13 C10 F12 107.3(3) . . ?
F13 C10 F11 106.4(2) . . ?
F12 C10 F11 108.5(2) . . ?
F13 C10 S1 111.37(19) . . ?
F12 C10 S1 111.78(18) . . ?
F11 C10 S1 111.3(2) . . ?
O23 S2 O22 115.48(11) . . ?
O23 S2 O21 114.86(11) . . ?
O22 S2 O21 113.01(10) . . ?
O23 S2 C20 104.60(13) . . ?
O22 S2 C20 103.63(10) . . ?
O21 S2 C20 103.32(12) . . ?
S2 O21 P2 115.11(9) . . ?
S2 O22 P1 150.26(9) . . ?
F23 C20 F22 107.4(3) . . ?
F23 C20 F21 107.2(2) . . ?
F22 C20 F21 108.2(2) . . ?
F23 C20 S2 111.42(18) . . ?
F22 C20 S2 111.48(18) . . ?
F21 C20 S2 110.9(2) . . ?
O32 S3 O31 115.30(14) . . ?
O32 S3 O33 115.00(14) . . ?
O31 S3 O33 113.48(12) . . ?
O32 S3 C30 103.64(12) . . ?
O31 S3 C30 104.56(12) . . ?
O33 S3 C30 102.80(13) . . ?
S3 O31 P1 148.86(12) . . ?
F33 C30 F31 106.9(2) . . ?
F33 C30 F32 106.6(2) . . ?
F31 C30 F32 108.0(2) . . ?
F33 C30 S3 110.97(18) . . ?
F31 C30 S3 112.70(17) . . ?
F32 C30 S3 111.38(18) . . ?
O41A S4A O42A 123.5(6) . . ?
O41A S4A O43A 110.3(5) . . ?
O42A S4A O43A 109.4(7) . . ?
O41A S4A C40A 108.5(5) . . ?
O42A S4A C40A 102.8(5) . . ?
O43A S4A C40A 99.4(4) . . ?
S4A O41A P2 157.9(6) . . ?
F41A C40A F43A 106.2(6) . . ?
F41A C40A F42A 112.2(7) . . ?
F43A C40A F42A 104.2(5) . . ?
F41A C40A S4A 115.9(5) . . ?
F43A C40A S4A 109.5(5) . . ?
F42A C40A S4A 108.3(5) . . ?
O42B S4B O43B 119.2(10) . . ?
O42B S4B O41B 112.8(7) . . ?
O43B S4B O41B 108.2(9) . . ?
O42B S4B C40B 110.8(8) . . ?
O43B S4B C40B 102.0(6) . . ?
O41B S4B C40B 101.9(6) . . ?
S4B O41B P2 122.6(4) . . ?
F42B C40B F41B 109.1(9) . . ?
F42B C40B F43B 106.2(10) . . ?
F41B C40B F43B 101.8(9) . . ?
F42B C40B S4B 118.4(8) . . ?
F41B C40B S4B 110.3(6) . . ?
F43B C40B S4B 109.6(8) . . ?
O52 S5 O51 115.90(19) . . ?
O52 S5 O53 115.49(18) . . ?
O51 S5 O53 112.47(14) . . ?
O52 S5 C50 102.63(14) . . ?
O51 S5 C50 103.64(16) . . ?
O53 S5 C50 104.67(17) . . ?
F52 C50 F53 107.1(3) . . ?
F52 C50 F51 108.4(3) . . ?
F53 C50 F51 104.1(3) . . ?
F52 C50 S5 112.0(2) . . ?
F53 C50 S5 112.7(2) . . ?
F51 C50 S5 112.0(2) . . ?
O62 S6 O63 115.56(13) . . ?
O62 S6 O61 115.16(14) . . ?
O63 S6 O61 114.84(12) . . ?
O62 S6 C60 102.86(14) . . ?
O63 S6 C60 102.57(14) . . ?
O61 S6 C60 103.18(16) . . ?
F62 C60 F61 104.3(3) . . ?
F62 C60 F63 109.2(3) . . ?
F61 C60 F63 108.1(3) . . ?
F62 C60 S6 111.8(2) . . ?
F61 C60 S6 112.2(2) . . ?
F63 C60 S6 110.9(2) . . ?
N1S C1S C2S 177.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 P1 N11 C11 158.99(15) . . . . ?
N31 P1 N11 C11 -102.03(15) . . . . ?
O31 P1 N11 C11 57.34(15) . . . . ?
O11 P1 N11 C11 -19.01(15) . . . . ?
O22 P1 N11 C11 121.84(18) . . . . ?
N21 P1 N11 C15 -11.96(18) . . . . ?
N31 P1 N11 C15 87.02(18) . . . . ?
O31 P1 N11 C15 -113.61(17) . . . . ?
O11 P1 N11 C15 170.04(17) . . . . ?
O22 P1 N11 C15 -49.1(3) . . . . ?
N31 P1 N21 C25 159.97(15) . . . . ?
N11 P1 N21 C25 -99.49(15) . . . . ?
O31 P1 N21 C25 -20.93(15) . . . . ?
O11 P1 N21 C25 69.7(4) . . . . ?
O22 P1 N21 C25 66.89(14) . . . . ?
N31 P1 N21 C21 -17.32(18) . . . . ?
N11 P1 N21 C21 83.22(17) . . . . ?
O31 P1 N21 C21 161.77(16) . . . . ?
O11 P1 N21 C21 -107.6(4) . . . . ?
O22 P1 N21 C21 -110.40(18) . . . . ?
N21 P1 N31 C35 -80.48(14) . . . . ?
N11 P1 N31 C35 179.69(13) . . . . ?
O31 P1 N31 C35 102.0(2) . . . . ?
O11 P1 N31 C35 88.74(13) . . . . ?
O22 P1 N31 C35 -14.60(14) . . . . ?
N21 P1 N31 C31 100.93(17) . . . . ?
N11 P1 N31 C31 1.10(18) . . . . ?
O31 P1 N31 C31 -76.6(3) . . . . ?
O11 P1 N31 C31 -89.86(16) . . . . ?
O22 P1 N31 C31 166.81(16) . . . . ?
C15 N11 C11 C12 2.2(3) . . . . ?
P1 N11 C11 C12 -169.41(17) . . . . ?
N11 C11 C12 C13 2.4(3) . . . . ?
C16 N12 C13 C14 177.8(2) . . . . ?
C17 N12 C13 C14 4.2(3) . . . . ?
C16 N12 C13 C12 -0.8(3) . . . . ?
C17 N12 C13 C12 -174.4(2) . . . . ?
C11 C12 C13 N12 172.8(2) . . . . ?
C11 C12 C13 C14 -5.9(3) . . . . ?
N12 C13 C14 C15 -173.6(2) . . . . ?
C12 C13 C14 C15 5.1(3) . . . . ?
C13 C14 C15 N11 -0.7(3) . . . . ?
C11 N11 C15 C14 -3.1(3) . . . . ?
P1 N11 C15 C14 167.86(17) . . . . ?
C25 N21 C21 C22 1.7(3) . . . . ?
P1 N21 C21 C22 178.89(16) . . . . ?
N21 C21 C22 C23 -0.5(3) . . . . ?
C27 N22 C23 C22 -178.4(3) . . . . ?
C26 N22 C23 C22 -1.4(3) . . . . ?
C27 N22 C23 C24 2.9(4) . . . . ?
C26 N22 C23 C24 179.9(2) . . . . ?
C21 C22 C23 N22 -179.6(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
N22 C23 C24 C25 179.8(2) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C24 C25 N21 0.1(3) . . . . ?
C21 N21 C25 C24 -1.4(3) . . . . ?
P1 N21 C25 C24 -178.94(17) . . . . ?
C35 N31 C31 C32 4.6(3) . . . . ?
P1 N31 C31 C32 -176.81(16) . . . . ?
N31 C31 C32 C33 0.0(3) . . . . ?
C37 N32 C33 C32 -178.2(2) . . . . ?
C36 N32 C33 C32 -7.7(3) . . . . ?
C37 N32 C33 C34 2.4(3) . . . . ?
C36 N32 C33 C34 172.9(2) . . . . ?
C31 C32 C33 N32 176.0(2) . . . . ?
C31 C32 C33 C34 -4.5(3) . . . . ?
N32 C33 C34 C35 -175.91(19) . . . . ?
C32 C33 C34 C35 4.6(3) . . . . ?
C33 C34 C35 N31 -0.2(3) . . . . ?
C31 N31 C35 C34 -4.5(3) . . . . ?
P1 N31 C35 C34 176.73(15) . . . . ?
N51 P2 N41 C41 80.83(14) . . . . ?
N61 P2 N41 C41 -179.32(13) . . . . ?
O41A P2 N41 C41 -114.8(3) . . . . ?
O21 P2 N41 C41 -88.71(13) . . . . ?
O12 P2 N41 C41 11.45(14) . . . . ?
O41B P2 N41 C41 161.3(4) . . . . ?
N51 P2 N41 C45 -92.06(17) . . . . ?
N61 P2 N41 C45 7.80(17) . . . . ?
O41A P2 N41 C45 72.3(4) . . . . ?
O21 P2 N41 C45 98.40(16) . . . . ?
O12 P2 N41 C45 -161.44(15) . . . . ?
O41B P2 N41 C45 -11.6(5) . . . . ?
N41 P2 N51 C55 -160.88(15) . . . . ?
N61 P2 N51 C55 98.99(15) . . . . ?
O41A P2 N51 C55 25.09(18) . . . . ?
O21 P2 N51 C55 -85.9(4) . . . . ?
O12 P2 N51 C55 -63.97(14) . . . . ?
O41B P2 N51 C55 31.77(17) . . . . ?
N41 P2 N51 C51 17.85(18) . . . . ?
N61 P2 N51 C51 -82.29(18) . . . . ?
O41A P2 N51 C51 -156.19(18) . . . . ?
O21 P2 N51 C51 92.8(4) . . . . ?
O12 P2 N51 C51 114.75(18) . . . . ?
O41B P2 N51 C51 -149.51(19) . . . . ?
N51 P2 N61 C65 -169.94(15) . . . . ?
N41 P2 N61 C65 91.80(15) . . . . ?
O41A P2 N61 C65 -67.5(2) . . . . ?
O21 P2 N61 C65 10.97(15) . . . . ?
O12 P2 N61 C65 -119.58(19) . . . . ?
O41B P2 N61 C65 -92.67(17) . . . . ?
N51 P2 N61 C61 -1.98(18) . . . . ?
N41 P2 N61 C61 -100.25(17) . . . . ?
O41A P2 N61 C61 100.5(2) . . . . ?
O21 P2 N61 C61 178.93(16) . . . . ?
O12 P2 N61 C61 48.4(3) . . . . ?
O41B P2 N61 C61 75.28(18) . . . . ?
C45 N41 C41 C42 4.7(3) . . . . ?
P2 N41 C41 C42 -168.85(15) . . . . ?
N41 C41 C42 C43 1.2(3) . . . . ?
C46 N42 C43 C42 -3.5(3) . . . . ?
C47 N42 C43 C42 -173.25(18) . . . . ?
C46 N42 C43 C44 176.64(19) . . . . ?
C47 N42 C43 C44 6.9(3) . . . . ?
C41 C42 C43 N42 173.83(18) . . . . ?
C41 C42 C43 C44 -6.3(3) . . . . ?
N42 C43 C44 C45 -174.28(19) . . . . ?
C42 C43 C44 C45 5.8(3) . . . . ?
C43 C44 C45 N41 -0.2(3) . . . . ?
C41 N41 C45 C44 -5.1(3) . . . . ?
P2 N41 C45 C44 167.53(15) . . . . ?
C55 N51 C51 C52 -2.4(3) . . . . ?
P2 N51 C51 C52 178.88(16) . . . . ?
N51 C51 C52 C53 0.7(3) . . . . ?
C57 N52 C53 C52 6.4(4) . . . . ?
C56 N52 C53 C52 -176.6(2) . . . . ?
C57 N52 C53 C54 -174.6(2) . . . . ?
C56 N52 C53 C54 2.4(4) . . . . ?
C51 C52 C53 N52 -179.3(2) . . . . ?
C51 C52 C53 C54 1.7(3) . . . . ?
N52 C53 C54 C55 178.6(2) . . . . ?
C52 C53 C54 C55 -2.4(3) . . . . ?
C53 C54 C55 N51 0.8(3) . . . . ?
C51 N51 C55 C54 1.7(3) . . . . ?
P2 N51 C55 C54 -179.49(18) . . . . ?
C65 N61 C61 C62 0.6(3) . . . . ?
P2 N61 C61 C62 -167.30(17) . . . . ?
N61 C61 C62 C63 1.3(3) . . . . ?
C66 N62 C63 C62 -177.3(2) . . . . ?
C67 N62 C63 C62 -4.7(3) . . . . ?
C66 N62 C63 C64 1.0(3) . . . . ?
C67 N62 C63 C64 173.6(2) . . . . ?
C61 C62 C63 N62 174.7(2) . . . . ?
C61 C62 C63 C64 -3.8(3) . . . . ?
N62 C63 C64 C65 -173.8(2) . . . . ?
C62 C63 C64 C65 4.6(3) . . . . ?
C63 C64 C65 N61 -3.1(3) . . . . ?
C61 N61 C65 C64 0.4(3) . . . . ?
P2 N61 C65 C64 169.17(17) . . . . ?
O13 S1 O11 P1 71.80(16) . . . . ?
O12 S1 O11 P1 -63.99(14) . . . . ?
C10 S1 O11 P1 -175.45(12) . . . . ?
O13 S1 O12 P2 -163.11(19) . . . . ?
O11 S1 O12 P2 -27.8(2) . . . . ?
C10 S1 O12 P2 83.2(2) . . . . ?
O13 S1 C10 F13 -178.45(19) . . . . ?
O11 S1 C10 F13 61.4(2) . . . . ?
O12 S1 C10 F13 -56.8(2) . . . . ?
O13 S1 C10 F12 61.6(3) . . . . ?
O11 S1 C10 F12 -58.5(3) . . . . ?
O12 S1 C10 F12 -176.8(2) . . . . ?
O13 S1 C10 F11 -59.9(2) . . . . ?
O11 S1 C10 F11 179.9(2) . . . . ?
O12 S1 C10 F11 61.7(2) . . . . ?
O23 S2 O21 P2 -65.99(13) . . . . ?
O22 S2 O21 P2 69.41(11) . . . . ?
C20 S2 O21 P2 -179.27(11) . . . . ?
O23 S2 O22 P1 153.53(17) . . . . ?
O21 S2 O22 P1 18.4(2) . . . . ?
C20 S2 O22 P1 -92.7(2) . . . . ?
O23 S2 C20 F23 -179.49(18) . . . . ?
O22 S2 C20 F23 59.1(2) . . . . ?
O21 S2 C20 F23 -59.0(2) . . . . ?
O23 S2 C20 F22 -59.5(2) . . . . ?
O22 S2 C20 F22 179.1(2) . . . . ?
O21 S2 C20 F22 61.1(2) . . . . ?
O23 S2 C20 F21 61.2(2) . . . . ?
O22 S2 C20 F21 -60.2(2) . . . . ?
O21 S2 C20 F21 -178.25(19) . . . . ?
O32 S3 O31 P1 41.3(3) . . . . ?
O33 S3 O31 P1 177.0(2) . . . . ?
C30 S3 O31 P1 -71.8(2) . . . . ?
O32 S3 C30 F33 -67.1(2) . . . . ?
O31 S3 C30 F33 54.1(2) . . . . ?
O33 S3 C30 F33 172.85(19) . . . . ?
O32 S3 C30 F31 52.8(2) . . . . ?
O31 S3 C30 F31 174.00(18) . . . . ?
O33 S3 C30 F31 -67.2(2) . . . . ?
O32 S3 C30 F32 174.39(19) . . . . ?
O31 S3 C30 F32 -64.5(2) . . . . ?
O33 S3 C30 F32 54.3(2) . . . . ?
O42A S4A O41A P2 -28.4(15) . . . . ?
O43A S4A O41A P2 -160.5(8) . . . . ?
C40A S4A O41A P2 91.6(10) . . . . ?
O41A S4A C40A F41A -176.4(8) . . . . ?
O42A S4A C40A F41A -44.1(9) . . . . ?
O43A S4A C40A F41A 68.4(8) . . . . ?
O41A S4A C40A F43A -56.4(7) . . . . ?
O42A S4A C40A F43A 75.9(7) . . . . ?
O43A S4A C40A F43A -171.6(5) . . . . ?
O41A S4A C40A F42A 56.6(7) . . . . ?
O42A S4A C40A F42A -171.1(6) . . . . ?
O43A S4A C40A F42A -58.7(6) . . . . ?
O42B S4B O41B P2 120.4(7) . . . . ?
O43B S4B O41B P2 -13.7(8) . . . . ?
C40B S4B O41B P2 -120.8(5) . . . . ?
O42B S4B C40B F42B 173.1(11) . . . . ?
O43B S4B C40B F42B -58.9(13) . . . . ?
O41B S4B C40B F42B 52.9(11) . . . . ?
O42B S4B C40B F41B -60.2(11) . . . . ?
O43B S4B C40B F41B 67.8(10) . . . . ?
O41B S4B C40B F41B 179.6(7) . . . . ?
O42B S4B C40B F43B 51.1(13) . . . . ?
O43B S4B C40B F43B 179.1(11) . . . . ?
O41B S4B C40B F43B -69.1(11) . . . . ?
O52 S5 C50 F52 178.5(3) . . . . ?
O51 S5 C50 F52 57.5(3) . . . . ?
O53 S5 C50 F52 -60.5(3) . . . . ?
O52 S5 C50 F53 57.6(3) . . . . ?
O51 S5 C50 F53 -63.4(3) . . . . ?
O53 S5 C50 F53 178.6(2) . . . . ?
O52 S5 C50 F51 -59.4(3) . . . . ?
O51 S5 C50 F51 179.6(2) . . . . ?
O53 S5 C50 F51 61.6(3) . . . . ?
O62 S6 C60 F62 175.0(2) . . . . ?
O63 S6 C60 F62 54.7(3) . . . . ?
O61 S6 C60 F62 -64.9(3) . . . . ?
O62 S6 C60 F61 58.1(3) . . . . ?
O63 S6 C60 F61 -62.1(3) . . . . ?
O61 S6 C60 F61 178.2(2) . . . . ?
O62 S6 C60 F63 -62.9(3) . . . . ?
O63 S6 C60 F63 176.8(2) . . . . ?
O61 S6 C60 F63 57.2(3) . . . . ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.065

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 489 101 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_vic1524
_database_code_depnum_ccdc_archive 'CCDC 1410573'
_audit_update_record             
;
2015-07-05 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 As F9 N8 O9 S3'
_chemical_formula_weight         970.75

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3457(11)
_cell_length_b                   13.3802(12)
_cell_length_c                   14.5721(13)
_cell_angle_alpha                81.4461(11)
_cell_angle_beta                 66.6056(10)
_cell_angle_gamma                72.0828(11)
_cell_volume                     2101.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8152
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.75

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18953
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.600
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9646
_reflns_number_gt                8144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.5226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9646
_refine_ls_number_parameters     531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As As 0.36674(2) 0.38965(2) 0.62800(2) 0.02411(7) Uani 1 1 d . . . . .
N11 N 0.22689(15) 0.50071(13) 0.62345(12) 0.0261(3) Uani 1 1 d . . . . .
N12 N -0.04918(16) 0.75170(15) 0.58433(15) 0.0378(4) Uani 1 1 d . . . . .
N21 N 0.28416(15) 0.28129(13) 0.67499(12) 0.0265(3) Uani 1 1 d . . . . .
N22 N 0.10315(19) 0.04995(15) 0.75035(16) 0.0430(5) Uani 1 1 d . . . . .
N31 N 0.33772(15) 0.42191(13) 0.76299(12) 0.0265(3) Uani 1 1 d . . . . .
N32 N 0.3082(2) 0.46080(18) 1.04893(15) 0.0504(5) Uani 1 1 d . . . . .
C11 C 0.11908(19) 0.48653(17) 0.62970(16) 0.0319(4) Uani 1 1 d . . . . .
H11 H 0.1075 0.4181 0.6443 0.038 Uiso 1 1 calc R U . . .
C12 C 0.02838(19) 0.56711(17) 0.61571(16) 0.0331(5) Uani 1 1 d . . . . .
H12 H -0.0452 0.5541 0.6206 0.040 Uiso 1 1 calc R U . . .
C13 C 0.04132(18) 0.67069(16) 0.59388(15) 0.0295(4) Uani 1 1 d . . . . .
C14 C 0.15820(19) 0.68169(17) 0.58071(17) 0.0321(4) Uani 1 1 d . . . . .
H14 H 0.1747 0.7481 0.5617 0.038 Uiso 1 1 calc R U . . .
C15 C 0.24534(19) 0.59795(16) 0.59525(15) 0.0294(4) Uani 1 1 d . . . . .
H15 H 0.3225 0.6071 0.5855 0.035 Uiso 1 1 calc R U . . .
C16 C -0.1674(2) 0.7376(2) 0.5977(2) 0.0534(7) Uani 1 1 d . . . . .
H16A H -0.2223 0.8056 0.5886 0.064 Uiso 1 1 calc R U . . .
H16B H -0.2040 0.7090 0.6652 0.064 Uiso 1 1 calc R U . . .
H16C H -0.1552 0.6889 0.5482 0.064 Uiso 1 1 calc R U . . .
C17 C -0.0357(2) 0.85797(19) 0.5614(3) 0.0577(8) Uani 1 1 d . . . . .
H17A H -0.1030 0.9027 0.5418 0.069 Uiso 1 1 calc R U . . .
H17B H 0.0429 0.8566 0.5063 0.069 Uiso 1 1 calc R U . . .
H17C H -0.0378 0.8862 0.6206 0.069 Uiso 1 1 calc R U . . .
C21 C 0.19113(19) 0.27969(16) 0.76610(15) 0.0304(4) Uani 1 1 d . . . . .
H21 H 0.1671 0.3337 0.8115 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1326(2) 0.20341(17) 0.79312(16) 0.0347(5) Uani 1 1 d . . . . .
H22 H 0.0684 0.2048 0.8568 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1662(2) 0.12089(16) 0.72729(16) 0.0324(4) Uani 1 1 d . . . . .
C24 C 0.2700(2) 0.11937(17) 0.63730(16) 0.0321(4) Uani 1 1 d . . . . .
H24 H 0.3016 0.0626 0.5934 0.039 Uiso 1 1 calc R U . . .
C25 C 0.32399(18) 0.19825(16) 0.61402(15) 0.0284(4) Uani 1 1 d . . . . .
H25 H 0.3924 0.1961 0.5529 0.034 Uiso 1 1 calc R U . . .
C26 C -0.0135(3) 0.0634(2) 0.8360(2) 0.0621(8) Uani 1 1 d . . . . .
H26A H -0.0473 0.0046 0.8405 0.075 Uiso 1 1 calc R U . . .
H26B H -0.0714 0.1295 0.8273 0.075 Uiso 1 1 calc R U . . .
H26C H 0.0002 0.0649 0.8975 0.075 Uiso 1 1 calc R U . . .
C27 C 0.1394(3) -0.0371(2) 0.6849(2) 0.0579(7) Uani 1 1 d . . . . .
H27A H 0.1026 -0.0930 0.7231 0.070 Uiso 1 1 calc R U . . .
H27B H 0.2290 -0.0646 0.6583 0.070 Uiso 1 1 calc R U . . .
H27C H 0.1110 -0.0122 0.6295 0.070 Uiso 1 1 calc R U . . .
C31 C 0.23821(19) 0.49285(17) 0.82468(16) 0.0318(4) Uani 1 1 d . . . . .
H31 H 0.1761 0.5334 0.8009 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2264(2) 0.50647(17) 0.91880(16) 0.0349(5) Uani 1 1 d . . . . .
H32 H 0.1555 0.5551 0.9603 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3182(2) 0.44930(18) 0.95619(15) 0.0354(5) Uani 1 1 d . . . . .
C34 C 0.4216(2) 0.37799(19) 0.88953(17) 0.0385(5) Uani 1 1 d . . . . .
H34 H 0.4867 0.3377 0.9102 0.046 Uiso 1 1 calc R U . . .
C35 C 0.42708(19) 0.36783(18) 0.79668(16) 0.0337(5) Uani 1 1 d . . . . .
H35 H 0.4973 0.3203 0.7531 0.040 Uiso 1 1 calc R U . . .
C36 C 0.1971(3) 0.5288(3) 1.1181(2) 0.0723(10) Uani 1 1 d . . . . .
H36A H 0.2000 0.5192 1.1851 0.087 Uiso 1 1 calc R U . . .
H36B H 0.1251 0.5106 1.1200 0.087 Uiso 1 1 calc R U . . .
H36C H 0.1916 0.6023 1.0954 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4043(3) 0.4014(3) 1.0857(2) 0.0759(10) Uani 1 1 d . . . . .
H37A H 0.3859 0.4262 1.1517 0.091 Uiso 1 1 calc R U . . .
H37B H 0.4834 0.4114 1.0391 0.091 Uiso 1 1 calc R U . . .
H37C H 0.4081 0.3266 1.0912 0.091 Uiso 1 1 calc R U . . .
S1 S 0.40775(5) 0.41337(4) 0.37350(4) 0.03036(12) Uani 1 1 d . . . . .
F11 F 0.59723(17) 0.34094(16) 0.21305(13) 0.0821(6) Uani 1 1 d . . . . .
F12 F 0.59859(17) 0.25290(15) 0.34805(17) 0.0817(6) Uani 1 1 d . . . . .
F13 F 0.48082(16) 0.24044(13) 0.27737(13) 0.0647(5) Uani 1 1 d . . . . .
O11 O 0.34338(15) 0.35916(13) 0.46171(11) 0.0390(4) Uani 1 1 d . . . . .
O12 O 0.33826(18) 0.46289(15) 0.31241(13) 0.0552(5) Uani 1 1 d . . . . .
O13 O 0.47455(16) 0.47461(14) 0.39146(12) 0.0447(4) Uani 1 1 d . . . . .
C1 C 0.5273(2) 0.3061(2) 0.2992(2) 0.0461(6) Uani 1 1 d . . . . .
S2 S 0.63929(5) 0.10486(5) 0.60214(5) 0.04085(14) Uani 1 1 d . . . . .
F21 F 0.6321(2) -0.05057(15) 0.73608(18) 0.0927(7) Uani 1 1 d . . . . .
F22 F 0.6099(2) 0.09664(17) 0.79098(14) 0.0811(6) Uani 1 1 d . . . . .
F23 F 0.46248(16) 0.06979(18) 0.76573(14) 0.0814(6) Uani 1 1 d . . . . .
O21 O 0.57325(14) 0.21438(12) 0.61323(13) 0.0419(4) Uani 1 1 d . . . . .
O22 O 0.60514(19) 0.04751(16) 0.54734(16) 0.0646(6) Uani 1 1 d . . . . .
O23 O 0.76874(16) 0.08510(15) 0.57672(17) 0.0608(5) Uani 1 1 d . . . . .
C2 C 0.5834(3) 0.0524(2) 0.7300(2) 0.0546(7) Uani 1 1 d . . . . .
S3 S 0.03481(7) 0.24507(6) 0.07719(5) 0.0578(2) Uani 1 1 d . . . . .
F31 F 0.2103(5) 0.2615(3) 0.1223(4) 0.203(2) Uani 1 1 d . . . . .
F32 F 0.1816(3) 0.1124(2) 0.1520(3) 0.1449(13) Uani 1 1 d . . . . .
F33 F 0.2693(3) 0.1689(3) 0.0018(3) 0.1792(18) Uani 1 1 d . . . . .
O31 O 0.0235(3) 0.1571(2) 0.0401(2) 0.0892(8) Uani 1 1 d . . . . .
O32 O 0.0501(2) 0.32953(16) 0.00387(17) 0.0815(8) Uani 1 1 d . . . . .
O33 O -0.0482(3) 0.2721(3) 0.1745(2) 0.1315(14) Uani 1 1 d . . . . .
C3 C 0.1807(4) 0.1942(3) 0.0883(4) 0.0906(13) Uani 1 1 d . . . . .
N1S N 0.0256(2) 0.6822(2) 0.3531(2) 0.0639(7) Uani 1 1 d . . . . .
N2S N 0.6793(3) 0.2287(3) -0.0330(3) 0.1134(14) Uani 1 1 d . . . . .
C1S C 0.1181(3) 0.6975(2) 0.32813(19) 0.0446(6) Uani 1 1 d . . . . .
C2S C 0.2372(3) 0.7169(2) 0.2959(2) 0.0588(7) Uani 1 1 d . . . . .
H2SA H 0.2280 0.7829 0.3234 0.071 Uiso 1 1 calc R U . . .
H2SB H 0.2724 0.7220 0.2227 0.071 Uiso 1 1 calc R U . . .
H2SC H 0.2917 0.6589 0.3198 0.071 Uiso 1 1 calc R U . . .
C3S C 0.7075(3) 0.1682(3) 0.0218(3) 0.0808(11) Uani 1 1 d . . . . .
C4S C 0.7459(3) 0.0912(3) 0.0922(3) 0.0814(11) Uani 1 1 d . . . . .
H4SA H 0.6740 0.0865 0.1523 0.098 Uiso 1 1 calc R U . . .
H4SB H 0.8035 0.1127 0.1105 0.098 Uiso 1 1 calc R U . . .
H4SC H 0.7861 0.0224 0.0613 0.098 Uiso 1 1 calc R U . . .


_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
As N21 1.9157(17) . ?
As N11 1.9174(16) . ?
As N31 1.9447(16) . ?
N11 C15 1.365(3) . ?
N11 C11 1.367(3) . ?
N12 C13 1.333(3) . ?
N12 C17 1.457(3) . ?
N12 C16 1.462(3) . ?
N21 C25 1.370(2) . ?
N21 C21 1.370(3) . ?
N22 C23 1.331(3) . ?
N22 C27 1.462(3) . ?
N22 C26 1.464(3) . ?
N31 C35 1.347(3) . ?
N31 C31 1.370(3) . ?
N32 C33 1.335(3) . ?
N32 C37 1.457(4) . ?
N32 C36 1.460(4) . ?
C11 C12 1.353(3) . ?
C12 C13 1.418(3) . ?
C13 C14 1.429(3) . ?
C14 C15 1.351(3) . ?
C21 C22 1.351(3) . ?
C22 C23 1.424(3) . ?
C23 C24 1.422(3) . ?
C24 C25 1.349(3) . ?
C31 C32 1.355(3) . ?
C32 C33 1.414(3) . ?
C33 C34 1.423(3) . ?
C34 C35 1.353(3) . ?
S1 O12 1.4314(17) . ?
S1 O13 1.4392(17) . ?
S1 O11 1.4408(16) . ?
S1 C1 1.817(3) . ?
F11 C1 1.324(3) . ?
F12 C1 1.322(3) . ?
F13 C1 1.319(3) . ?
S2 O22 1.433(2) . ?
S2 O23 1.4353(18) . ?
S2 O21 1.4383(16) . ?
S2 C2 1.824(3) . ?
F21 C2 1.328(3) . ?
F22 C2 1.324(3) . ?
F23 C2 1.327(3) . ?
S3 O33 1.401(3) . ?
S3 O31 1.431(3) . ?
S3 O32 1.437(2) . ?
S3 C3 1.782(4) . ?
F31 C3 1.293(5) . ?
F32 C3 1.326(4) . ?
F33 C3 1.305(6) . ?
N1S C1S 1.127(3) . ?
N2S C3S 1.126(5) . ?
C1S C2S 1.449(4) . ?
C3S C4S 1.453(5) . ?

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
N21 As N11 96.45(7) . . ?
N21 As N31 92.51(7) . . ?
N11 As N31 92.64(7) . . ?
C15 N11 C11 118.09(17) . . ?
C15 N11 As 116.13(13) . . ?
C11 N11 As 124.82(14) . . ?
C13 N12 C17 121.85(19) . . ?
C13 N12 C16 121.1(2) . . ?
C17 N12 C16 117.01(19) . . ?
C25 N21 C21 118.07(17) . . ?
C25 N21 As 117.27(13) . . ?
C21 N21 As 124.63(14) . . ?
C23 N22 C27 121.5(2) . . ?
C23 N22 C26 120.9(2) . . ?
C27 N22 C26 117.2(2) . . ?
C35 N31 C31 118.41(17) . . ?
C35 N31 As 114.73(13) . . ?
C31 N31 As 126.86(14) . . ?
C33 N32 C37 121.1(2) . . ?
C33 N32 C36 120.6(2) . . ?
C37 N32 C36 118.2(2) . . ?
C12 C11 N11 121.9(2) . . ?
C11 C12 C13 121.09(19) . . ?
N12 C13 C12 121.84(19) . . ?
N12 C13 C14 122.5(2) . . ?
C12 C13 C14 115.63(18) . . ?
C15 C14 C13 120.29(19) . . ?
C14 C15 N11 122.63(18) . . ?
C22 C21 N21 121.82(19) . . ?
C21 C22 C23 120.82(19) . . ?
N22 C23 C24 122.9(2) . . ?
N22 C23 C22 121.1(2) . . ?
C24 C23 C22 115.99(19) . . ?
C25 C24 C23 120.23(19) . . ?
C24 C25 N21 122.64(19) . . ?
C32 C31 N31 121.5(2) . . ?
C31 C32 C33 121.0(2) . . ?
N32 C33 C32 122.0(2) . . ?
N32 C33 C34 121.8(2) . . ?
C32 C33 C34 116.16(19) . . ?
C35 C34 C33 119.8(2) . . ?
N31 C35 C34 123.2(2) . . ?
O12 S1 O13 116.19(12) . . ?
O12 S1 O11 114.28(11) . . ?
O13 S1 O11 113.62(9) . . ?
O12 S1 C1 104.32(12) . . ?
O13 S1 C1 103.80(11) . . ?
O11 S1 C1 102.45(11) . . ?
F13 C1 F12 108.4(2) . . ?
F13 C1 F11 106.7(2) . . ?
F12 C1 F11 108.0(2) . . ?
F13 C1 S1 111.61(17) . . ?
F12 C1 S1 110.45(18) . . ?
F11 C1 S1 111.47(19) . . ?
O22 S2 O23 115.61(13) . . ?
O22 S2 O21 114.92(12) . . ?
O23 S2 O21 113.66(11) . . ?
O22 S2 C2 103.89(14) . . ?
O23 S2 C2 104.29(13) . . ?
O21 S2 C2 102.28(12) . . ?
F22 C2 F23 107.2(3) . . ?
F22 C2 F21 107.2(2) . . ?
F23 C2 F21 107.4(3) . . ?
F22 C2 S2 111.6(2) . . ?
F23 C2 S2 111.1(2) . . ?
F21 C2 S2 112.0(2) . . ?
O33 S3 O31 114.4(2) . . ?
O33 S3 O32 116.95(17) . . ?
O31 S3 O32 112.31(16) . . ?
O33 S3 C3 104.7(2) . . ?
O31 S3 C3 101.98(19) . . ?
O32 S3 C3 104.29(18) . . ?
F31 C3 F33 104.7(4) . . ?
F31 C3 F32 105.6(4) . . ?
F33 C3 F32 110.3(4) . . ?
F31 C3 S3 112.9(4) . . ?
F33 C3 S3 111.9(3) . . ?
F32 C3 S3 111.1(3) . . ?
N1S C1S C2S 179.8(4) . . ?
N2S C3S C4S 178.7(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
N21 As N11 C15 177.93(14) . . . . ?
N31 As N11 C15 85.10(15) . . . . ?
N21 As N11 C11 -13.52(17) . . . . ?
N31 As N11 C11 -106.35(17) . . . . ?
N11 As N21 C25 117.76(14) . . . . ?
N31 As N21 C25 -149.30(15) . . . . ?
N11 As N21 C21 -64.32(17) . . . . ?
N31 As N21 C21 28.62(17) . . . . ?
N21 As N31 C35 90.87(16) . . . . ?
N11 As N31 C35 -172.55(16) . . . . ?
N21 As N31 C31 -89.56(18) . . . . ?
N11 As N31 C31 7.02(18) . . . . ?
C15 N11 C11 C12 -4.7(3) . . . . ?
As N11 C11 C12 -173.04(16) . . . . ?
N11 C11 C12 C13 -0.1(3) . . . . ?
C17 N12 C13 C12 -179.7(2) . . . . ?
C16 N12 C13 C12 1.0(3) . . . . ?
C17 N12 C13 C14 -1.1(3) . . . . ?
C16 N12 C13 C14 179.6(2) . . . . ?
C11 C12 C13 N12 -176.9(2) . . . . ?
C11 C12 C13 C14 4.4(3) . . . . ?
N12 C13 C14 C15 177.2(2) . . . . ?
C12 C13 C14 C15 -4.1(3) . . . . ?
C13 C14 C15 N11 -0.5(3) . . . . ?
C11 N11 C15 C14 5.0(3) . . . . ?
As N11 C15 C14 174.37(16) . . . . ?
C25 N21 C21 C22 -5.2(3) . . . . ?
As N21 C21 C22 176.91(16) . . . . ?
N21 C21 C22 C23 0.2(3) . . . . ?
C27 N22 C23 C24 1.8(4) . . . . ?
C26 N22 C23 C24 -170.7(2) . . . . ?
C27 N22 C23 C22 -177.8(2) . . . . ?
C26 N22 C23 C22 9.7(4) . . . . ?
C21 C22 C23 N22 -175.0(2) . . . . ?
C21 C22 C23 C24 5.3(3) . . . . ?
N22 C23 C24 C25 174.4(2) . . . . ?
C22 C23 C24 C25 -5.9(3) . . . . ?
C23 C24 C25 N21 1.1(3) . . . . ?
C21 N21 C25 C24 4.6(3) . . . . ?
As N21 C25 C24 -177.39(16) . . . . ?
C35 N31 C31 C32 -2.4(3) . . . . ?
As N31 C31 C32 178.08(16) . . . . ?
N31 C31 C32 C33 1.4(3) . . . . ?
C37 N32 C33 C32 -179.7(3) . . . . ?
C36 N32 C33 C32 4.0(4) . . . . ?
C37 N32 C33 C34 0.8(4) . . . . ?
C36 N32 C33 C34 -175.5(3) . . . . ?
C31 C32 C33 N32 -179.5(2) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
N32 C33 C34 C35 179.1(2) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C31 N31 C35 C34 2.0(3) . . . . ?
As N31 C35 C34 -178.43(19) . . . . ?
C33 C34 C35 N31 -0.6(4) . . . . ?
O12 S1 C1 F13 -59.0(2) . . . . ?
O13 S1 C1 F13 178.91(19) . . . . ?
O11 S1 C1 F13 60.4(2) . . . . ?
O12 S1 C1 F12 -179.69(19) . . . . ?
O13 S1 C1 F12 58.2(2) . . . . ?
O11 S1 C1 F12 -60.3(2) . . . . ?
O12 S1 C1 F11 60.3(2) . . . . ?
O13 S1 C1 F11 -61.9(2) . . . . ?
O11 S1 C1 F11 179.66(18) . . . . ?
O22 S2 C2 F22 178.9(2) . . . . ?
O23 S2 C2 F22 57.4(2) . . . . ?
O21 S2 C2 F22 -61.2(2) . . . . ?
O22 S2 C2 F23 -61.5(2) . . . . ?
O23 S2 C2 F23 177.0(2) . . . . ?
O21 S2 C2 F23 58.4(2) . . . . ?
O22 S2 C2 F21 58.7(2) . . . . ?
O23 S2 C2 F21 -62.8(2) . . . . ?
O21 S2 C2 F21 178.6(2) . . . . ?
O33 S3 C3 F31 -59.8(4) . . . . ?
O31 S3 C3 F31 -179.3(4) . . . . ?
O32 S3 C3 F31 63.6(4) . . . . ?
O33 S3 C3 F33 -177.6(3) . . . . ?
O31 S3 C3 F33 62.9(4) . . . . ?
O32 S3 C3 F33 -54.2(4) . . . . ?
O33 S3 C3 F32 58.6(4) . . . . ?
O31 S3 C3 F32 -61.0(4) . . . . ?
O32 S3 C3 F32 -178.0(3) . . . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_nb005
_database_code_depnum_ccdc_archive 'CCDC 1410574'
_audit_update_record             
;
2015-07-05 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_date             2014-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H16 N4 P, 3(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C27 H22 F9 N6 O9 P S3'
_chemical_formula_weight         872.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.5371(9)
_cell_length_b                   13.8414(5)
_cell_length_c                   21.8775(7)
_cell_angle_alpha                90
_cell_angle_beta                 124.5530(13)
_cell_angle_gamma                90
_cell_volume                     7117.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0510 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.9154.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_min         1.756
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8198
_reflns_number_total             10375
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.125
_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)+(0.0276P)²+19.5578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N6) = Uanis(N7)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N6)=Sof(C26B)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(N7)=Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(C21B)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C21)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20)
5.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C27B(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.28566(2) 0.41285(4) -0.00337(3) 0.01560(10) Uani 1 1 d . . . . .
N1 N 0.27229(7) 0.39304(12) -0.09982(9) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.35586(7) 0.44726(12) 0.02228(9) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.25145(7) 0.53046(12) -0.02904(9) 0.0165(3) Uani 1 1 d . . . . .
N4 N 0.30183(8) 0.44911(13) 0.09408(9) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.22224(9) 0.36122(16) -0.15929(11) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.1891 0.3675 -0.1608 0.025 Uiso 1 1 calc R . . . .
C2 C 0.22039(9) 0.31950(16) -0.21769(11) 0.0230(4) Uani 1 1 d . . . . .
H2 H 0.1858 0.3000 -0.2598 0.028 Uiso 1 1 calc R . . . .
C3 C 0.27010(10) 0.30656(17) -0.21379(11) 0.0242(4) Uani 1 1 d . . . . .
H3 H 0.2690 0.2776 -0.2530 0.029 Uiso 1 1 calc R . . . .
C4 C 0.32157(10) 0.33680(17) -0.15141(11) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.3555 0.3278 -0.1475 0.028 Uiso 1 1 calc R . . . .
C5 C 0.32080(9) 0.38066(15) -0.09543(10) 0.0176(4) Uani 1 1 d . . . . .
C6 C 0.36951(8) 0.41698(15) -0.02515(10) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.42467(9) 0.42190(16) -0.00562(11) 0.0223(4) Uani 1 1 d . . . . .
H7 H 0.4337 0.4005 -0.0381 0.027 Uiso 1 1 calc R . . . .
C8 C 0.46647(9) 0.45928(17) 0.06317(12) 0.0252(5) Uani 1 1 d . . . . .
H8 H 0.5042 0.4608 0.0782 0.030 Uiso 1 1 calc R . . . .
C9 C 0.45166(9) 0.49436(16) 0.10932(11) 0.0216(4) Uani 1 1 d . . . . .
H9 H 0.4792 0.5218 0.1548 0.026 Uiso 1 1 calc R . . . .
C10 C 0.39640(9) 0.48851(15) 0.08792(10) 0.0187(4) Uani 1 1 d . . . . .
H10 H 0.3865 0.5131 0.1187 0.022 Uiso 1 1 calc R . . . .
C11 C 0.23296(9) 0.57673(15) -0.09343(11) 0.0197(4) Uani 1 1 d . . . . .
H11 H 0.2439 0.5542 -0.1236 0.024 Uiso 1 1 calc R . . . .
C12 C 0.19833(10) 0.65644(17) -0.11505(12) 0.0252(5) Uani 1 1 d . . . . .
H12 H 0.1862 0.6877 -0.1593 0.030 Uiso 1 1 calc R . . . .
C13 C 0.18164(10) 0.68984(17) -0.07066(13) 0.0273(5) Uani 1 1 d . . . . .
H13 H 0.1568 0.7419 -0.0858 0.033 Uiso 1 1 calc R . . . .
C14 C 0.20232(10) 0.64491(17) -0.00324(12) 0.0252(4) Uani 1 1 d . . . . .
H14 H 0.1924 0.6679 0.0280 0.030 Uiso 1 1 calc R . . . .
C15 C 0.23746(9) 0.56639(15) 0.01702(11) 0.0190(4) Uani 1 1 d . . . . .
C16 C 0.26426(9) 0.51405(15) 0.08714(11) 0.0193(4) Uani 1 1 d . . . . .
C17 C 0.25357(10) 0.52607(17) 0.14105(12) 0.0253(5) Uani 1 1 d . . . . .
H17 H 0.2268 0.5703 0.1351 0.030 Uiso 1 1 calc R . . . .
C18 C 0.28456(11) 0.46923(17) 0.20435(12) 0.0286(5) Uani 1 1 d . . . . .
H18 H 0.2788 0.4755 0.2420 0.034 Uiso 1 1 calc R . . . .
C19 C 0.32369(11) 0.40374(17) 0.21173(12) 0.0266(5) Uani 1 1 d . . . . .
H19 H 0.3453 0.3675 0.2550 0.032 Uiso 1 1 calc R . . . .
C20 C 0.33073(10) 0.39193(16) 0.15467(11) 0.0236(4) Uani 1 1 d . . . . .
H20 H 0.3553 0.3448 0.1580 0.028 Uiso 1 1 calc R . . . .
S1 S 0.14856(2) 0.33024(4) -0.03748(3) 0.02453(12) Uani 1 1 d . . . . .
O1 O 0.12084(8) 0.24444(13) -0.08013(10) 0.0345(4) Uani 1 1 d . . . . .
O2 O 0.19542(8) 0.31293(14) 0.03813(10) 0.0395(4) Uani 1 1 d . . . . .
O3 O 0.15951(8) 0.40262(13) -0.07490(10) 0.0338(4) Uani 1 1 d . . . . .
F1 F 0.0852(2) 0.3280(3) 0.0141(3) 0.0614(11) Uani 0.863(13) 1 d . . P A 1
F2 F 0.04737(13) 0.4001(3) -0.0898(3) 0.0742(12) Uani 0.863(13) 1 d . . P A 1
F3 F 0.1155(2) 0.4689(3) 0.0103(3) 0.0635(11) Uani 0.863(13) 1 d . . P A 1
C21 C 0.09641(19) 0.3848(3) -0.0258(3) 0.0406(10) Uani 0.863(13) 1 d . . P A 1
F1B F 0.0619(13) 0.3473(16) -0.025(2) 0.073(7) Uani 0.137(13) 1 d . . P A 2
F2B F 0.0472(9) 0.4110(17) -0.124(2) 0.069(6) Uani 0.137(13) 1 d . . P A 2
F3B F 0.0952(13) 0.4784(18) -0.027(2) 0.076(6) Uani 0.137(13) 1 d . . P A 2
C21B C 0.0808(18) 0.396(2) -0.063(3) 0.055(5) Uani 0.137(13) 1 d . . P A 2
S2 S 0.35338(2) 0.68578(4) -0.07762(3) 0.02342(12) Uani 1 1 d . . . . .
F4 F 0.46302(7) 0.65197(14) -0.00166(10) 0.0518(5) Uani 1 1 d . . . . .
F5 F 0.43010(9) 0.73789(17) -0.10028(11) 0.0634(6) Uani 1 1 d . . . . .
F6 F 0.44092(8) 0.79999(14) -0.00293(10) 0.0591(5) Uani 1 1 d . . . . .
O4 O 0.34218(9) 0.60342(15) -0.12392(10) 0.0457(5) Uani 1 1 d . . . . .
O5 O 0.35581(7) 0.66456(13) -0.01145(9) 0.0286(4) Uani 1 1 d . . . . .
O6 O 0.32168(8) 0.77162(14) -0.11641(9) 0.0352(4) Uani 1 1 d . . . . .
C22 C 0.42557(11) 0.7203(2) -0.04373(14) 0.0355(6) Uani 1 1 d . . . . .
S3 S 0.41057(2) 0.63221(4) 0.27113(3) 0.02067(11) Uani 1 1 d . . . . .
F7 F 0.50941(6) 0.72000(12) 0.34017(10) 0.0450(4) Uani 1 1 d . . . . .
F8 F 0.44207(8) 0.79415(13) 0.24294(12) 0.0605(6) Uani 1 1 d . . . . .
F9 F 0.44502(9) 0.79498(14) 0.34322(12) 0.0687(6) Uani 1 1 d . . . . .
O7 O 0.42908(8) 0.57711(14) 0.23278(9) 0.0356(4) Uani 1 1 d . . . . .
O8 O 0.42548(7) 0.59015(14) 0.34014(9) 0.0316(4) Uani 1 1 d . . . . .
O9 O 0.35371(7) 0.67016(14) 0.22551(10) 0.0379(4) Uani 1 1 d . . . . .
C23 C 0.45412(11) 0.74054(19) 0.30082(15) 0.0352(6) Uani 1 1 d . . . . .
N5 N 0.32136(14) 0.9389(3) 0.26856(16) 0.0601(8) Uani 1 1 d . . . . .
C24 C 0.36358(16) 0.9694(2) 0.31479(17) 0.0467(7) Uani 1 1 d . . . . .
C25 C 0.4183(2) 1.0101(3) 0.3739(2) 0.0801(13) Uani 1 1 d . . . . .
H25A H 0.4334 1.0487 0.3524 0.120 Uiso 1 1 calc GR . . . .
H25B H 0.4443 0.9586 0.4023 0.120 Uiso 1 1 calc GR . . . .
H25C H 0.4131 1.0496 0.4056 0.120 Uiso 1 1 calc GR . . . .
N7 N 0.4166(11) 0.8006(11) -0.2403(15) 0.059(2) Uani 0.531(5) 1 d . . P B -1
C26 C 0.4482(2) 0.7551(4) -0.2405(3) 0.0389(13) Uani 0.531(5) 1 d . . P B -1
C27 C 0.4874(3) 0.6936(5) -0.2435(4) 0.0578(19) Uani 0.531(5) 1 d . . P B -1
H27A H 0.4777 0.6272 -0.2435 0.087 Uiso 0.531(5) 1 calc GR . P B -1
H27B H 0.5253 0.7057 -0.2010 0.087 Uiso 0.531(5) 1 calc GR . P B -1
H27C H 0.4854 0.7069 -0.2879 0.087 Uiso 0.531(5) 1 calc GR . P B -1
N6 N 0.4146(12) 0.8263(14) -0.2450(17) 0.059(2) Uani 0.469(5) 1 d . . P B -2
C26B C 0.4344(3) 0.8893(6) -0.2543(4) 0.0552(19) Uani 0.469(5) 1 d . . P B -2
C27B C 0.4628(5) 0.9716(7) -0.2632(5) 0.089(3) Uani 0.469(5) 1 d . . P B -2
H27D H 0.5024 0.9717 -0.2234 0.134 Uiso 0.469(5) 1 calc GR . P B -2
H27E H 0.4456 1.0308 -0.2624 0.134 Uiso 0.469(5) 1 calc GR . P B -2
H27F H 0.4588 0.9659 -0.3097 0.134 Uiso 0.469(5) 1 calc GR . P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.9389(16) . ?
P1 N2 1.8111(18) . ?
P1 N3 1.8157(18) . ?
P1 N4 1.9735(17) . ?
N1 C1 1.349(3) . ?
N1 C5 1.343(3) . ?
N2 C6 1.365(2) . ?
N2 C10 1.357(2) . ?
N3 C11 1.353(2) . ?
N3 C15 1.371(2) . ?
N4 C16 1.340(3) . ?
N4 C20 1.350(3) . ?
C1 C2 1.375(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.458(3) . ?
C6 C7 1.379(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.385(3) . ?
C9 C10 1.369(3) . ?
C11 C12 1.374(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.371(3) . ?
C15 C16 1.460(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.389(3) . ?
C18 C19 1.375(4) . ?
C19 C20 1.382(3) . ?
S1 O1 1.4386(18) . ?
S1 O2 1.4395(19) . ?
S1 O3 1.4359(17) . ?
S1 C21 1.812(4) . ?
S1 C21B 1.91(3) . ?
F1 C21 1.342(5) . ?
F2 C21 1.319(5) . ?
F3 C21 1.337(5) . ?
F1B C21B 1.39(4) . ?
F2B C21B 1.14(4) . ?
F3B C21B 1.31(4) . ?
S2 O4 1.4355(19) . ?
S2 O5 1.4397(16) . ?
S2 O6 1.4420(17) . ?
S2 C22 1.814(3) . ?
F4 C22 1.330(3) . ?
F5 C22 1.337(3) . ?
F6 C22 1.327(3) . ?
S3 O7 1.4380(18) . ?
S3 O8 1.4389(16) . ?
S3 O9 1.4381(17) . ?
S3 C23 1.816(3) . ?
F7 C23 1.331(3) . ?
F8 C23 1.334(3) . ?
F9 C23 1.330(3) . ?
N5 C24 1.127(4) . ?
C24 C25 1.462(5) . ?
N7 C26 1.10(2) . ?
C26 C27 1.437(9) . ?
N6 C26B 1.12(3) . ?
C26B C27B 1.475(13) . ?

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 P1 N4 173.09(8) . . ?
N2 P1 N1 82.80(7) . . ?
N2 P1 N3 99.57(8) . . ?
N2 P1 N4 93.36(7) . . ?
N3 P1 N1 92.91(7) . . ?
N3 P1 N4 82.02(7) . . ?
C1 N1 P1 122.90(14) . . ?
C5 N1 P1 112.43(13) . . ?
C5 N1 C1 120.79(17) . . ?
C6 N2 P1 115.23(13) . . ?
C10 N2 P1 124.59(14) . . ?
C10 N2 C6 119.61(17) . . ?
C11 N3 P1 124.76(14) . . ?
C11 N3 C15 119.32(18) . . ?
C15 N3 P1 115.33(13) . . ?
C16 N4 P1 111.50(13) . . ?
C16 N4 C20 120.55(18) . . ?
C20 N4 P1 123.35(15) . . ?
N1 C1 C2 119.7(2) . . ?
C1 C2 C3 119.9(2) . . ?
C2 C3 C4 119.90(19) . . ?
C5 C4 C3 117.8(2) . . ?
N1 C5 C4 121.86(19) . . ?
N1 C5 C6 111.05(17) . . ?
C4 C5 C6 127.07(19) . . ?
N2 C6 C5 113.27(17) . . ?
N2 C6 C7 121.14(18) . . ?
C7 C6 C5 125.59(18) . . ?
C6 C7 C8 118.9(2) . . ?
C9 C8 C7 119.5(2) . . ?
C10 C9 C8 119.90(19) . . ?
N2 C10 C9 120.78(19) . . ?
N3 C11 C12 121.21(19) . . ?
C11 C12 C13 119.6(2) . . ?
C12 C13 C14 119.3(2) . . ?
C15 C14 C13 119.4(2) . . ?
N3 C15 C14 120.97(19) . . ?
N3 C15 C16 113.26(18) . . ?
C14 C15 C16 125.76(19) . . ?
N4 C16 C15 111.13(17) . . ?
N4 C16 C17 122.16(19) . . ?
C17 C16 C15 126.7(2) . . ?
C16 C17 C18 117.2(2) . . ?
C19 C18 C17 120.4(2) . . ?
C18 C19 C20 119.8(2) . . ?
N4 C20 C19 119.8(2) . . ?
O1 S1 O2 114.75(12) . . ?
O1 S1 C21 104.02(16) . . ?
O1 S1 C21B 96.3(12) . . ?
O2 S1 C21 102.1(2) . . ?
O2 S1 C21B 122.5(16) . . ?
O3 S1 O1 115.05(11) . . ?
O3 S1 O2 114.25(11) . . ?
O3 S1 C21 104.57(18) . . ?
O3 S1 C21B 91.0(12) . . ?
F1 C21 S1 111.5(3) . . ?
F2 C21 S1 112.3(3) . . ?
F2 C21 F1 106.4(3) . . ?
F2 C21 F3 108.6(3) . . ?
F3 C21 S1 110.7(3) . . ?
F3 C21 F1 107.1(4) . . ?
F1B C21B S1 106(2) . . ?
F2B C21B S1 118(3) . . ?
F2B C21B F1B 116(3) . . ?
F2B C21B F3B 107(3) . . ?
F3B C21B S1 108(3) . . ?
F3B C21B F1B 100(3) . . ?
O4 S2 O5 114.34(12) . . ?
O4 S2 O6 115.14(11) . . ?
O4 S2 C22 104.15(14) . . ?
O5 S2 O6 114.60(10) . . ?
O5 S2 C22 104.29(11) . . ?
O6 S2 C22 102.19(12) . . ?
F4 C22 S2 112.07(18) . . ?
F4 C22 F5 108.0(2) . . ?
F5 C22 S2 110.69(19) . . ?
F6 C22 S2 111.0(2) . . ?
F6 C22 F4 107.2(2) . . ?
F6 C22 F5 107.7(2) . . ?
O7 S3 O8 114.19(11) . . ?
O7 S3 O9 115.60(12) . . ?
O7 S3 C23 104.07(12) . . ?
O8 S3 C23 102.92(12) . . ?
O9 S3 O8 114.96(11) . . ?
O9 S3 C23 102.74(12) . . ?
F7 C23 S3 112.01(18) . . ?
F7 C23 F8 107.8(2) . . ?
F8 C23 S3 111.36(18) . . ?
F9 C23 S3 110.6(2) . . ?
F9 C23 F7 107.4(2) . . ?
F9 C23 F8 107.4(2) . . ?
N5 C24 C25 179.0(4) . . ?
N7 C26 C27 177.6(15) . . ?
N6 C26B C27B 177.5(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C1 C2 -159.08(17) . . . . ?
P1 N1 C5 C4 159.52(17) . . . . ?
P1 N1 C5 C6 -19.2(2) . . . . ?
P1 N2 C6 C5 12.4(2) . . . . ?
P1 N2 C6 C7 -167.58(17) . . . . ?
P1 N2 C10 C9 166.58(16) . . . . ?
P1 N3 C11 C12 167.76(17) . . . . ?
P1 N3 C15 C14 -167.68(17) . . . . ?
P1 N3 C15 C16 13.3(2) . . . . ?
P1 N4 C16 C15 -22.3(2) . . . . ?
P1 N4 C16 C17 157.10(18) . . . . ?
P1 N4 C20 C19 -157.17(17) . . . . ?
N1 P1 N2 C6 -18.22(14) . . . . ?
N1 P1 N2 C10 170.51(17) . . . . ?
N1 P1 N3 C11 -6.54(18) . . . . ?
N1 P1 N3 C15 164.54(15) . . . . ?
N1 C1 C2 C3 2.8(3) . . . . ?
N1 C5 C6 N2 5.2(2) . . . . ?
N1 C5 C6 C7 -174.8(2) . . . . ?
N2 P1 N3 C11 76.64(17) . . . . ?
N2 P1 N3 C15 -112.28(15) . . . . ?
N2 C6 C7 C8 -0.7(3) . . . . ?
N3 P1 N2 C6 -109.97(15) . . . . ?
N3 P1 N2 C10 78.76(17) . . . . ?
N3 C11 C12 C13 -0.4(3) . . . . ?
N3 C15 C16 N4 7.1(3) . . . . ?
N3 C15 C16 C17 -172.3(2) . . . . ?
N4 P1 N2 C6 167.56(15) . . . . ?
N4 P1 N2 C10 -3.71(17) . . . . ?
N4 P1 N3 C11 168.73(18) . . . . ?
N4 P1 N3 C15 -20.19(14) . . . . ?
N4 C16 C17 C18 1.5(3) . . . . ?
C1 N1 C5 C4 1.1(3) . . . . ?
C1 N1 C5 C6 -177.58(18) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 N1 0.9(3) . . . . ?
C3 C4 C5 C6 179.4(2) . . . . ?
C4 C5 C6 N2 -173.3(2) . . . . ?
C4 C5 C6 C7 6.7(4) . . . . ?
C5 N1 C1 C2 -3.0(3) . . . . ?
C5 C6 C7 C8 179.3(2) . . . . ?
C6 N2 C10 C9 -4.3(3) . . . . ?
C6 C7 C8 C9 -2.6(3) . . . . ?
C7 C8 C9 C10 2.5(3) . . . . ?
C8 C9 C10 N2 1.0(3) . . . . ?
C10 N2 C6 C5 -175.85(18) . . . . ?
C10 N2 C6 C7 4.2(3) . . . . ?
C11 N3 C15 C14 3.9(3) . . . . ?
C11 N3 C15 C16 -175.06(18) . . . . ?
C11 C12 C13 C14 3.0(4) . . . . ?
C12 C13 C14 C15 -2.1(4) . . . . ?
C13 C14 C15 N3 -1.4(3) . . . . ?
C13 C14 C15 C16 177.5(2) . . . . ?
C14 C15 C16 N4 -171.9(2) . . . . ?
C14 C15 C16 C17 8.8(4) . . . . ?
C15 N3 C11 C12 -3.0(3) . . . . ?
C15 C16 C17 C18 -179.2(2) . . . . ?
C16 N4 C20 C19 -3.3(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C20 -2.4(4) . . . . ?
C18 C19 C20 N4 4.3(3) . . . . ?
C20 N4 C16 C15 -179.00(18) . . . . ?
C20 N4 C16 C17 0.4(3) . . . . ?
O1 S1 C21 F1 63.9(3) . . . . ?
O1 S1 C21 F2 -55.4(3) . . . . ?
O1 S1 C21 F3 -176.9(3) . . . . ?
O2 S1 C21 F1 -55.7(3) . . . . ?
O2 S1 C21 F2 -175.1(3) . . . . ?
O2 S1 C21 F3 63.4(3) . . . . ?
O3 S1 C21 F1 -175.0(3) . . . . ?
O3 S1 C21 F2 65.6(3) . . . . ?
O3 S1 C21 F3 -55.9(3) . . . . ?
C21B S1 C21 F1 134(3) . . . . ?
C21B S1 C21 F2 15(3) . . . . ?
C21B S1 C21 F3 -107(3) . . . . ?
O4 S2 C22 F4 -63.7(2) . . . . ?
O4 S2 C22 F5 56.9(2) . . . . ?
O4 S2 C22 F6 176.42(17) . . . . ?
O5 S2 C22 F4 56.5(2) . . . . ?
O5 S2 C22 F5 177.09(19) . . . . ?
O5 S2 C22 F6 -63.39(19) . . . . ?
O6 S2 C22 F4 176.16(19) . . . . ?
O6 S2 C22 F5 -63.3(2) . . . . ?
O6 S2 C22 F6 56.24(19) . . . . ?
O7 S3 C23 F7 -54.7(2) . . . . ?
O7 S3 C23 F8 66.1(2) . . . . ?
O7 S3 C23 F9 -174.43(19) . . . . ?
O8 S3 C23 F7 64.7(2) . . . . ?
O8 S3 C23 F8 -174.45(19) . . . . ?
O8 S3 C23 F9 -55.0(2) . . . . ?
O9 S3 C23 F7 -175.55(19) . . . . ?
O9 S3 C23 F8 -54.7(2) . . . . ?
O9 S3 C23 F9 64.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

