# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_151022_s1_lgs_m
_database_code_depnum_ccdc_archive 'CCDC 1445825'
_audit_update_record             
;
2016-01-07 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_audit_creation_date             2015-10-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        '1 PF6'
_chemical_formula_moiety         'C29 H38 P, F6 P'
_chemical_formula_sum            'C29 H38 F6 P2'
_chemical_formula_weight         562.53
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7112(6)
_cell_length_b                   11.0294(6)
_cell_length_c                   13.6960(5)
_cell_angle_alpha                107.945(4)
_cell_angle_beta                 96.334(4)
_cell_angle_gamma                107.336(5)
_cell_volume                     1432.53(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5140
_cell_measurement_theta_min      3.7180
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11380
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00  -39.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   52.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -70.00  -45.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -80.00   12.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   18.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00   69.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   50.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000    0.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0446522000
_diffrn_orient_matrix_UB_12      -0.0530390000
_diffrn_orient_matrix_UB_13      0.0115627000
_diffrn_orient_matrix_UB_21      -0.0109168000
_diffrn_orient_matrix_UB_22      -0.0449564000
_diffrn_orient_matrix_UB_23      -0.0524578000
_diffrn_orient_matrix_UB_31      0.0543159000
_diffrn_orient_matrix_UB_32      -0.0194347000
_diffrn_orient_matrix_UB_33      0.0152433000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3795
_reflns_number_total             5842
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1104P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2011
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F4) = Uanis(F4A)
Uanis(F3) = Uanis(F3A)
Uanis(F6) = Uanis(F6A)
Uanis(F5) = Uanis(F5A)
3. Others
 Sof(F4A)=Sof(F3A)=Sof(F6A)=Sof(F5A)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C27(H27a,H27b), C19(H19a,H19b), C23(H23a,H23b), C24(H24a,
 H24b), C25(H25a,H25b), C28(H28a,H28b), C20(H20a,H20b), C21(H21a,H21b), C1(H1a,
 H1b)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C10(H10), C9(H9), C15(H15), C1AA(H1AA), C7(H7), C6(H6), C4(H4),
 C3(H3)
4.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C22(H22a,H22b,H22c), C2(H2a,H2b,H2c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
P18 P 0.72892(7) 0.13420(7) 0.27518(5) 0.0424(2) Uani 1 d . . .
C12 C 0.9514(3) 0.1420(3) 0.5082(2) 0.0421(6) Uani 1 d . . .
C17 C 0.8480(3) 0.0598(3) 0.3122(2) 0.0498(7) Uani 1 d . . .
H17A H 0.7987 -0.0221 0.3237 0.060 Uiso 1 calc . . R
H17B H 0.8889 0.0325 0.2533 0.060 Uiso 1 calc . . R
C13 C 1.0627(3) 0.2231(3) 0.5947(2) 0.0464(7) Uani 1 d . . .
C11 C 0.9591(3) 0.1493(3) 0.4091(2) 0.0480(7) Uani 1 d . . .
C27 C 0.8150(3) 0.2882(3) 0.2552(2) 0.0533(7) Uani 1 d . . .
H27A H 0.7512 0.3325 0.2458 0.064 Uiso 1 calc . . R
H27B H 0.8828 0.3486 0.3186 0.064 Uiso 1 calc . . R
C14 C 1.0594(3) 0.2166(3) 0.6968(2) 0.0512(7) Uani 1 d . . .
C19 C 0.6137(3) 0.0096(3) 0.1564(2) 0.0536(7) Uani 1 d . . .
H19A H 0.5563 0.0509 0.1296 0.064 Uiso 1 calc . . R
H19B H 0.6644 -0.0162 0.1041 0.064 Uiso 1 calc . . R
C8 C 1.1807(3) 0.3112(3) 0.5797(2) 0.0516(7) Uani 1 d . . .
C23 C 0.6331(3) 0.1707(3) 0.3733(2) 0.0510(7) Uani 1 d . . .
H23A H 0.5505 0.1743 0.3395 0.061 Uiso 1 calc . . R
H23B H 0.6087 0.0950 0.3978 0.061 Uiso 1 calc . . R
C0AA C 0.9431(3) 0.1285(3) 0.7131(2) 0.0552(8) Uani 1 d . . .
C16 C 0.8349(3) 0.0530(3) 0.5291(2) 0.0544(7) Uani 1 d . . .
H16 H 0.7606 -0.0017 0.4743 0.065 Uiso 1 calc . . R
C5 C 1.1720(3) 0.2940(3) 0.7821(2) 0.0594(8) Uani 1 d . . .
C10 C 1.0774(3) 0.2349(3) 0.3968(2) 0.0557(8) Uani 1 d . . .
H10 H 1.0835 0.2382 0.3304 0.067 Uiso 1 calc . . R
C9 C 1.1839(3) 0.3135(3) 0.4796(3) 0.0585(8) Uani 1 d . . .
H9 H 1.2604 0.3700 0.4686 0.070 Uiso 1 calc . . R
C24 C 0.6989(4) 0.3001(3) 0.4685(2) 0.0649(9) Uani 1 d . . .
H24A H 0.7339 0.3760 0.4455 0.078 Uiso 1 calc . . R
H24B H 0.7736 0.2924 0.5100 0.078 Uiso 1 calc . . R
C25 C 0.5991(4) 0.3279(4) 0.5370(3) 0.0808(11) Uani 1 d . . .
H25A H 0.6413 0.4171 0.5919 0.097 Uiso 1 calc . . R
H25B H 0.5220 0.3298 0.4938 0.097 Uiso 1 calc . . R
C15 C 0.8325(3) 0.0482(3) 0.6251(2) 0.0571(8) Uani 1 d . . .
H15 H 0.7559 -0.0096 0.6351 0.069 Uiso 1 calc . . R
C1AA C 0.9439(4) 0.1217(4) 0.8138(3) 0.0738(10) Uani 1 d . . .
H1AA H 0.8677 0.0663 0.8261 0.089 Uiso 1 calc . . R
C7 C 1.2919(3) 0.3898(3) 0.6674(3) 0.0637(8) Uani 1 d . . .
H7 H 1.3687 0.4480 0.6580 0.076 Uiso 1 calc . . R
C6 C 1.2886(4) 0.3821(3) 0.7623(3) 0.0720(10) Uani 1 d . . .
H6 H 1.3633 0.4347 0.8172 0.086 Uiso 1 calc . . R
C4 C 1.1665(5) 0.2803(4) 0.8798(3) 0.0807(11) Uani 1 d . . .
H4 H 1.2404 0.3303 0.9358 0.097 Uiso 1 calc . . R
C26 C 0.5520(5) 0.2250(4) 0.5866(3) 0.1037(15) Uani 1 d . . .
H26A H 0.4977 0.1392 0.5332 0.156 Uiso 1 calc . . GR
H26B H 0.4998 0.2543 0.6355 0.156 Uiso 1 calc . . GR
H26C H 0.6280 0.2152 0.6232 0.156 Uiso 1 calc . . GR
C3 C 1.0551(5) 0.1954(4) 0.8943(3) 0.0836(12) Uani 1 d . . .
H3 H 1.0543 0.1871 0.9598 0.100 Uiso 1 calc . . R
C28 C 0.8832(3) 0.2712(3) 0.1612(3) 0.0651(9) Uani 1 d . . .
H28A H 0.9479 0.2275 0.1697 0.078 Uiso 1 calc . . R
H28B H 0.8163 0.2129 0.0969 0.078 Uiso 1 calc . . R
C20 C 0.5261(4) -0.1179(3) 0.1696(3) 0.0730(10) Uani 1 d . . .
H20A H 0.5832 -0.1647 0.1884 0.088 Uiso 1 calc . . R
H20B H 0.4842 -0.0909 0.2280 0.088 Uiso 1 calc . . R
C22 C 0.3351(6) -0.3383(5) 0.0885(4) 0.145(2) Uani 1 d . . .
H22A H 0.2962 -0.4094 0.0207 0.217 Uiso 1 calc . . GR
H22B H 0.2651 -0.3198 0.1217 0.217 Uiso 1 calc . . GR
H22C H 0.3889 -0.3666 0.1314 0.217 Uiso 1 calc . . GR
C21 C 0.4191(4) -0.2154(4) 0.0757(3) 0.0887(12) Uani 1 d . . .
H21A H 0.3618 -0.1687 0.0571 0.106 Uiso 1 calc . . R
H21B H 0.4609 -0.2421 0.0172 0.106 Uiso 1 calc . . R
C1 C 0.9547(5) 0.4091(5) 0.1522(4) 0.0936(14) Uani 1 d . . .
H1A H 0.9868 0.3931 0.0876 0.112 Uiso 1 calc . . R
H1B H 0.8900 0.4538 0.1472 0.112 Uiso 1 calc . . R
C2 C 1.0682(5) 0.5009(5) 0.2405(5) 0.1233(19) Uani 1 d . . .
H2A H 1.0353 0.5334 0.3022 0.185 Uiso 1 calc . . GR
H2B H 1.1179 0.5767 0.2233 0.185 Uiso 1 calc . . GR
H2C H 1.1256 0.4528 0.2537 0.185 Uiso 1 calc . . GR
P1 P 0.34678(8) 0.24738(9) 0.17696(6) 0.0564(3) Uani 1 d . . .
F1 F 0.5040(2) 0.2806(2) 0.19139(19) 0.0935(7) Uani 1 d A . .
F2 F 0.1903(2) 0.2109(3) 0.1630(2) 0.1156(9) Uani 1 d A . .
F3 F 0.3390(4) 0.1400(5) 0.2355(5) 0.122(2) Uani 0.723(4) d A 1 .
F4 F 0.3186(5) 0.1262(5) 0.0707(4) 0.152(2) Uani 0.723(4) d A 1 .
F5 F 0.3589(5) 0.3543(7) 0.1242(6) 0.146(3) Uani 0.723(4) d A 1 .
F6 F 0.3756(5) 0.3596(5) 0.2878(4) 0.151(2) Uani 0.723(4) d A 1 .
F4A F 0.3310(14) 0.1080(18) 0.1297(11) 0.152(2) Uani 0.277(4) d A 2 .
F3A F 0.3430(14) 0.2196(15) 0.2717(15) 0.122(2) Uani 0.277(4) d A 2 .
F6A F 0.3682(14) 0.3960(17) 0.2249(13) 0.151(2) Uani 0.277(4) d A 2 .
F5A F 0.3423(14) 0.2613(18) 0.0721(16) 0.146(3) Uani 0.277(4) d A 2 .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P18 C17 1.816(2) . ?
P18 C27 1.794(3) . ?
P18 C19 1.797(3) . ?
P18 C23 1.800(3) . ?
C12 C13 1.423(4) . ?
C12 C11 1.394(4) . ?
C12 C16 1.457(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C11 1.515(4) . ?
C13 C14 1.425(4) . ?
C13 C8 1.426(4) . ?
C11 C10 1.399(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.539(4) . ?
C14 C0AA 1.421(4) . ?
C14 C5 1.418(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.516(4) . ?
C8 C9 1.383(4) . ?
C8 C7 1.428(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.511(4) . ?
C0AA C15 1.429(4) . ?
C0AA C1AA 1.403(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.335(4) . ?
C5 C6 1.447(5) . ?
C5 C4 1.397(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.363(4) . ?
C9 H9 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.535(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.489(5) . ?
C15 H15 0.9300 . ?
C1AA H1AA 0.9300 . ?
C1AA C3 1.370(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.331(5) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.357(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C3 H3 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C1 1.535(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.488(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C21 1.460(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.467(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
P1 F1 1.588(2) . ?
P1 F2 1.577(2) . ?
P1 F3 1.611(4) . ?
P1 F4 1.569(4) . ?
P1 F5 1.544(4) . ?
P1 F6 1.563(4) . ?
P1 F4A 1.421(17) . ?
P1 F3A 1.424(16) . ?
P1 F6A 1.500(17) . ?
P1 F5A 1.488(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 P18 C17 110.19(14) . . ?
C27 P18 C19 111.12(14) . . ?
C27 P18 C23 109.13(14) . . ?
C19 P18 C17 106.94(13) . . ?
C19 P18 C23 107.57(14) . . ?
C23 P18 C17 111.86(13) . . ?
C13 C12 C16 116.9(2) . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 C16 123.6(3) . . ?
P18 C17 H17A 108.2 . . ?
P18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C11 C17 P18 116.41(19) . . ?
C11 C17 H17A 108.2 . . ?
C11 C17 H17B 108.2 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 C8 120.0(3) . . ?
C14 C13 C8 118.9(3) . . ?
C12 C11 C17 122.3(3) . . ?
C12 C11 C10 119.0(3) . . ?
C10 C11 C17 118.5(3) . . ?
P18 C27 H27A 108.3 . . ?
P18 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 P18 115.7(2) . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C0AA C14 C13 119.8(3) . . ?
C5 C14 C13 121.0(3) . . ?
C5 C14 C0AA 119.2(3) . . ?
P18 C19 H19A 108.7 . . ?
P18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 P18 114.31(19) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C13 C8 C7 118.9(3) . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C7 122.8(3) . . ?
P18 C23 H23A 108.0 . . ?
P18 C23 H23B 108.0 . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 P18 117.2(2) . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C14 C0AA C15 118.2(3) . . ?
C1AA C0AA C14 118.5(3) . . ?
C1AA C0AA C15 123.3(3) . . ?
C12 C16 H16 119.2 . . ?
C15 C16 C12 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C14 C5 C6 117.5(3) . . ?
C4 C5 C14 119.2(3) . . ?
C4 C5 C6 123.3(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 H10 119.1 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.3(3) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.4(3) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C0AA C15 H15 118.8 . . ?
C16 C15 C0AA 122.5(3) . . ?
C16 C15 H15 118.8 . . ?
C0AA C1AA H1AA 119.5 . . ?
C3 C1AA C0AA 121.1(4) . . ?
C3 C1AA H1AA 119.5 . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.8(3) . . ?
C6 C7 H7 119.1 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1AA C3 H3 119.5 . . ?
C4 C3 C1AA 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C1 C28 C27 111.3(3) . . ?
C1 C28 H28A 109.4 . . ?
C1 C28 H28B 109.4 . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 115.4(3) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C20 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 C20 115.3(3) . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C28 C1 H1A 108.7 . . ?
C28 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 C28 114.3(3) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F1 P1 F3 89.51(18) . . ?
F2 P1 F1 178.57(13) . . ?
F2 P1 F3 89.15(19) . . ?
F4 P1 F1 91.36(19) . . ?
F4 P1 F2 88.1(2) . . ?
F4 P1 F3 87.4(3) . . ?
F5 P1 F1 88.98(19) . . ?
F5 P1 F2 92.4(2) . . ?
F5 P1 F3 177.8(3) . . ?
F5 P1 F4 94.2(3) . . ?
F5 P1 F6 90.7(3) . . ?
F6 P1 F1 88.08(19) . . ?
F6 P1 F2 92.4(2) . . ?
F6 P1 F3 87.7(3) . . ?
F6 P1 F4 175.1(3) . . ?
F4A P1 F1 87.3(6) . . ?
F4A P1 F2 91.4(6) . . ?
F4A P1 F3 53.2(7) . . ?
F4A P1 F4 34.4(7) . . ?
F4A P1 F5 128.3(7) . . ?
F4A P1 F6 140.7(7) . . ?
F4A P1 F3A 84.9(8) . . ?
F4A P1 F6A 177.7(7) . . ?
F4A P1 F5A 89.8(8) . . ?
F3A P1 F1 93.4(6) . . ?
F3A P1 F2 85.7(6) . . ?
F3A P1 F3 31.8(7) . . ?
F3A P1 F4 118.8(7) . . ?
F3A P1 F5 146.8(7) . . ?
F3A P1 F6 56.4(6) . . ?
F3A P1 F6A 96.5(9) . . ?
F3A P1 F5A 174.1(8) . . ?
F6A P1 F1 90.8(5) . . ?
F6A P1 F2 90.5(6) . . ?
F6A P1 F3 128.1(8) . . ?
F6A P1 F4 144.4(8) . . ?
F6A P1 F5 50.3(7) . . ?
F6A P1 F6 40.5(7) . . ?
F5A P1 F1 89.0(6) . . ?
F5A P1 F2 91.8(6) . . ?
F5A P1 F3 143.0(7) . . ?
F5A P1 F4 55.7(7) . . ?
F5A P1 F5 38.5(6) . . ?
F5A P1 F6 129.2(7) . . ?
F5A P1 F6A 88.9(8) . . ?

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
P18 C17 C11 C12 96.9(3) . . . . ?
P18 C17 C11 C10 -88.0(3) . . . . ?
P18 C27 C28 C1 -179.5(3) . . . . ?
P18 C19 C20 C21 173.1(3) . . . . ?
P18 C23 C24 C25 171.9(2) . . . . ?
C12 C13 C14 C0AA -0.3(4) . . . . ?
C12 C13 C14 C5 177.8(2) . . . . ?
C12 C13 C8 C9 -0.9(4) . . . . ?
C12 C13 C8 C7 -178.9(2) . . . . ?
C12 C11 C10 C9 -1.6(4) . . . . ?
C12 C16 C15 C0AA -0.4(4) . . . . ?
C17 P18 C27 C28 66.4(3) . . . . ?
C17 P18 C19 C20 66.0(3) . . . . ?
C17 P18 C23 C24 80.6(2) . . . . ?
C17 C11 C10 C9 -176.9(2) . . . . ?
C13 C12 C11 C17 176.2(2) . . . . ?
C13 C12 C11 C10 1.1(4) . . . . ?
C13 C12 C16 C15 0.3(4) . . . . ?
C13 C14 C0AA C15 0.2(4) . . . . ?
C13 C14 C0AA C1AA 178.5(2) . . . . ?
C13 C14 C5 C6 1.6(4) . . . . ?
C13 C14 C5 C4 -177.3(3) . . . . ?
C13 C8 C9 C10 0.4(4) . . . . ?
C13 C8 C7 C6 0.6(4) . . . . ?
C11 C12 C13 C14 -179.0(2) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C11 C12 C16 C15 179.3(2) . . . . ?
C11 C10 C9 C8 0.8(4) . . . . ?
C27 P18 C17 C11 57.0(2) . . . . ?
C27 P18 C19 C20 -173.7(2) . . . . ?
C27 P18 C23 C24 -41.6(3) . . . . ?
C27 C28 C1 C2 65.3(4) . . . . ?
C14 C13 C8 C9 178.2(2) . . . . ?
C14 C13 C8 C7 0.1(4) . . . . ?
C14 C0AA C15 C16 0.2(4) . . . . ?
C14 C0AA C1AA C3 -1.7(5) . . . . ?
C14 C5 C6 C7 -0.8(5) . . . . ?
C14 C5 C4 C3 -0.6(5) . . . . ?
C19 P18 C17 C11 177.8(2) . . . . ?
C19 P18 C27 C28 -52.0(3) . . . . ?
C19 P18 C23 C24 -162.3(2) . . . . ?
C19 C20 C21 C22 179.8(4) . . . . ?
C8 C13 C14 C0AA -179.4(2) . . . . ?
C8 C13 C14 C5 -1.2(4) . . . . ?
C8 C7 C6 C5 -0.2(5) . . . . ?
C23 P18 C17 C11 -64.6(3) . . . . ?
C23 P18 C27 C28 -170.4(2) . . . . ?
C23 P18 C19 C20 -54.3(3) . . . . ?
C23 C24 C25 C26 65.9(4) . . . . ?
C0AA C14 C5 C6 179.7(3) . . . . ?
C0AA C14 C5 C4 0.8(4) . . . . ?
C0AA C1AA C3 C4 2.0(6) . . . . ?
C16 C12 C13 C14 0.1(4) . . . . ?
C16 C12 C13 C8 179.2(2) . . . . ?
C16 C12 C11 C17 -2.8(4) . . . . ?
C16 C12 C11 C10 -177.9(2) . . . . ?
C5 C14 C0AA C15 -178.0(2) . . . . ?
C5 C14 C0AA C1AA 0.3(4) . . . . ?
C5 C4 C3 C1AA -0.8(6) . . . . ?
C9 C8 C7 C6 -177.4(3) . . . . ?
C15 C0AA C1AA C3 176.5(3) . . . . ?
C1AA C0AA C15 C16 -178.0(3) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C6 C5 C4 C3 -179.4(3) . . . . ?
C4 C5 C6 C7 178.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2469
_database_code_depnum_ccdc_archive 'CCDC 1487697'
_audit_update_record             
;
2016-08-07 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_audit_creation_date             2016-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C2 F6 N O4 S2), 2(C29 H38 P)'
_chemical_formula_sum            'C62 H76 F12 N2 O8 P2 S4'
_chemical_formula_weight         1395.42
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7725(3)
_cell_length_b                   16.6577(5)
_cell_length_c                   18.3152(7)
_cell_angle_alpha                98.142(3)
_cell_angle_beta                 94.137(3)
_cell_angle_gamma                92.423(2)
_cell_volume                     3240.38(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12345
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.6160
_cell_measurement_theta_min      4.1500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27178
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.553
_diffrn_reflns_theta_min         4.798
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   19.00  103.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00  103.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -33.00   55.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -38.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00  104.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00  105.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   89.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421 -125.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   89.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421 -125.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega  -35.00   65.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -19.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   75.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 10 omega  -31.00   53.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00  109.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   91.00  176.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00  116.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  135.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  116.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   98.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00  126.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   98.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00  109.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 23 omega   91.00  176.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   98.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 25 omega   40.00   65.00   1.0000    5.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0351647000
_diffrn_orient_matrix_UB_12      -0.0228205000
_diffrn_orient_matrix_UB_13      0.0771806000
_diffrn_orient_matrix_UB_21      0.0401827000
_diffrn_orient_matrix_UB_22      0.0893861000
_diffrn_orient_matrix_UB_23      0.0288588000
_diffrn_orient_matrix_UB_31      -0.1332872000
_diffrn_orient_matrix_UB_32      0.0155679000
_diffrn_orient_matrix_UB_33      0.0218090000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11148
_reflns_number_total             12306
_reflns_odcompleteness_completeness 98.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         12306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.047
_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)+(0.1388P)²+0.8827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00W(H00a,H00b), C00X(H00c,H00d), C01A(H01a,H01b), C01F(H01e,H01f), C01G(H01g,
 H01h), C01M(H01j,H01k), C01N(H01l,H01m), C01P(H01n,H01o), C01Q(H01p,H01q),
 C01R(H01z,H), C01S(H01,Ha), C01V(H1aa,Hb), C01X(H2aa,Hc), C01Y(H3aa,Hd),
 C023(H02l,H02m), C024(H02n,H02o), C025(H02p,H02q), C029(H02a,H02b), C02F(H02x,
 H02y), C02G(H02g,H02h)
2.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C016(H016), C017(H017), C019(H019), C01B(H01v), C01C(H01C),
 C01D(H01D), C01E(H01w), C01H(H01i), C01J(H01x), C01O(H01y), C01T(H0aa),
 C01U(H01U), C020(H020), C022(H022), C026(H026), C028(H028), C02A(H02c)
2.c Idealised Me refined as rotating group:
 C01Z(H01r,H01s,H01t), C027(H02r,H02s,H02t), C02B(H02u,H02v,H02w), C02D(H02d,
 H02e,H02f), C02H(H02z,He,Hf), C02I(H02i,H02j,H02k)
;
_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
S001 S 0.49127(5) 0.77772(3) 0.25245(3) 0.01183(15) Uani 1 1 d . . . . .
S002 S -0.00222(5) 0.27877(3) 0.26703(3) 0.01376(15) Uani 1 1 d . . . . .
S003 S 0.60037(5) 0.64000(3) 0.18579(3) 0.01372(15) Uani 1 1 d . . . . .
P004 P 0.55299(5) 0.32615(3) 0.21777(3) 0.00883(15) Uani 1 1 d . . . . .
P005 P 1.05338(5) 0.84477(3) 0.21602(3) 0.00910(15) Uani 1 1 d . . . . .
S006 S 0.10696(5) 0.14103(3) 0.20060(3) 0.01337(15) Uani 1 1 d . . . . .
F007 F 0.72773(13) 0.80275(10) 0.30009(9) 0.0224(3) Uani 1 1 d . . . . .
F008 F 0.60213(14) 0.79892(11) 0.38573(9) 0.0247(3) Uani 1 1 d . . . . .
F009 F 0.23422(13) 0.31059(10) 0.31195(9) 0.0254(4) Uani 1 1 d . . . . .
F00A F 0.61308(16) 0.90329(10) 0.32952(10) 0.0283(4) Uani 1 1 d . . . . .
F00B F 0.11209(15) 0.31102(11) 0.39959(9) 0.0283(4) Uani 1 1 d . . . . .
F00C F 0.11420(17) 0.40983(10) 0.33673(11) 0.0338(4) Uani 1 1 d . . . . .
F00D F 0.4575(2) 0.67721(11) 0.07376(11) 0.0390(5) Uani 1 1 d . . . . .
O00E O 0.12990(17) 0.06269(11) 0.22009(11) 0.0221(4) Uani 1 1 d . . . . .
F00F F 0.5540(2) 0.56802(12) 0.05039(11) 0.0422(5) Uani 1 1 d . . . . .
F00G F -0.0234(2) 0.18247(13) 0.08565(11) 0.0457(5) Uani 1 1 d . . . . .
O00H O 0.50608(19) 0.81678(11) 0.18871(11) 0.0227(4) Uani 1 1 d . . . . .
O00I O 0.38173(16) 0.79068(12) 0.29106(11) 0.0235(4) Uani 1 1 d . . . . .
F00J F 0.3956(2) 0.56979(14) 0.11514(13) 0.0492(6) Uani 1 1 d . . . . .
O00K O 0.20712(17) 0.18709(12) 0.17727(11) 0.0239(4) Uani 1 1 d . . . . .
O00L O 0.6265(2) 0.56288(12) 0.20715(11) 0.0265(4) Uani 1 1 d . . . . .
O00M O 0.69937(18) 0.68806(12) 0.16374(11) 0.0245(4) Uani 1 1 d . . . . .
F00N F -0.11313(18) 0.09131(15) 0.13593(13) 0.0485(6) Uani 1 1 d . . . . .
O00O O -0.11131(17) 0.29018(12) 0.30638(13) 0.0275(5) Uani 1 1 d . . . . .
O00P O 0.0077(2) 0.31500(13) 0.20167(12) 0.0302(5) Uani 1 1 d . . . . .
N00Q N 0.02780(18) 0.18646(12) 0.26117(12) 0.0150(4) Uani 1 1 d . . . . .
F00R F 0.0378(2) 0.06055(17) 0.07069(14) 0.0687(9) Uani 1 1 d . . . . .
N00S N 0.51435(18) 0.68417(12) 0.24334(11) 0.0141(4) Uani 1 1 d . . . . .
C00T C 0.2980(2) 0.50908(14) 0.46310(12) 0.0106(4) Uani 1 1 d . . . . .
C00U C 0.45721(19) 0.45046(13) 0.38354(12) 0.0095(4) Uani 1 1 d . . . . .
C00V C 0.9492(2) 0.94580(14) 0.39278(12) 0.0108(4) Uani 1 1 d . . . . .
C00W C 0.6226(2) 0.38639(14) 0.30257(12) 0.0111(4) Uani 1 1 d . . . . .
H00A H 0.7011 0.3642 0.3168 0.013 Uiso 1 1 calc R . . . .
H00B H 0.6402 0.4416 0.2935 0.013 Uiso 1 1 calc R . . . .
C00X C 1.1123(2) 0.88364(14) 0.31055(12) 0.0121(4) Uani 1 1 d . . . . .
H00C H 1.1835 0.8534 0.3236 0.014 Uiso 1 1 calc R . . . .
H00D H 1.1413 0.9399 0.3126 0.014 Uiso 1 1 calc R . . . .
C00Y C 0.3810(2) 0.44698(14) 0.44354(12) 0.0100(4) Uani 1 1 d . . . . .
C00Z C 0.4476(2) 0.52023(14) 0.34460(12) 0.0114(4) Uani 1 1 d . . . . .
H00Z H 0.4967 0.5243 0.3054 0.014 Uiso 1 1 calc R . . . .
C010 C 1.0188(2) 0.87894(14) 0.36736(12) 0.0112(4) Uani 1 1 d . . . . .
C011 C 0.5386(2) 0.38787(14) 0.36570(12) 0.0101(4) Uani 1 1 d . . . . .
C012 C 0.7937(2) 1.00446(14) 0.47489(13) 0.0124(4) Uani 1 1 d . . . . .
C013 C 0.2917(2) 0.57641(14) 0.42369(13) 0.0129(4) Uani 1 1 d . . . . .
C014 C 0.8653(2) 0.93820(14) 0.44832(12) 0.0103(4) Uani 1 1 d . . . . .
C015 C 0.3873(2) 0.38053(14) 0.48470(13) 0.0120(4) Uani 1 1 d . . . . .
C016 C 0.3096(2) 0.37839(15) 0.54502(13) 0.0166(5) Uani 1 1 d . . . . .
H016 H 0.3146 0.3357 0.5726 0.020 Uiso 1 1 calc R . . . .
C017 C 0.3694(2) 0.57936(14) 0.36381(13) 0.0144(5) Uani 1 1 d . . . . .
H017 H 0.3658 0.6231 0.3375 0.017 Uiso 1 1 calc R . . . .
C018 C 0.8048(2) 1.07881(15) 0.44616(13) 0.0142(5) Uani 1 1 d . . . . .
C019 C 0.9582(2) 1.02259(14) 0.36506(13) 0.0134(4) Uani 1 1 d . . . . .
H019 H 1.0122 1.0290 0.3287 0.016 Uiso 1 1 calc R . . . .
C01A C 0.4196(2) 0.37655(14) 0.18466(12) 0.0115(4) Uani 1 1 d . . . . .
H01A H 0.3589 0.3791 0.2214 0.014 Uiso 1 1 calc R . . . .
H01B H 0.4459 0.4319 0.1801 0.014 Uiso 1 1 calc R . . . .
C01B C 0.8900(2) 1.08550(14) 0.39068(13) 0.0158(5) Uani 1 1 d . . . . .
H01V H 0.8988 1.1342 0.3718 0.019 Uiso 1 1 calc R . . . .
C01C C 0.5439(2) 0.32381(14) 0.40756(13) 0.0135(5) Uani 1 1 d . . . . .
H01C H 0.5985 0.2829 0.3961 0.016 Uiso 1 1 calc R . . . .
C01D C 0.2299(2) 0.43683(16) 0.56254(13) 0.0173(5) Uani 1 1 d . . . . .
H01D H 0.1797 0.4331 0.6013 0.021 Uiso 1 1 calc R . . . .
C01E C 0.9207(2) 0.79885(14) 0.45060(13) 0.0150(5) Uani 1 1 d . . . . .
H01W H 0.9113 0.7497 0.4686 0.018 Uiso 1 1 calc R . . . .
C01F C 0.3557(2) 0.33612(14) 0.11020(13) 0.0131(4) Uani 1 1 d . . . . .
H01E H 0.4120 0.3396 0.0716 0.016 Uiso 1 1 calc R . . . .
H01F H 0.3366 0.2791 0.1124 0.016 Uiso 1 1 calc R . . . .
C01G C 0.7994(2) 0.37777(16) 0.06282(14) 0.0180(5) Uani 1 1 d . . . . .
H01G H 0.8711 0.3512 0.0814 0.022 Uiso 1 1 calc R . . . .
H01H H 0.7580 0.3416 0.0212 0.022 Uiso 1 1 calc R . . . .
C01H C 0.4697(2) 0.32015(14) 0.46558(13) 0.0148(5) Uani 1 1 d . . . . .
H01I H 0.4747 0.2767 0.4923 0.018 Uiso 1 1 calc R . . . .
C01I C 0.2208(2) 0.50480(15) 0.52257(13) 0.0143(5) Uani 1 1 d . . . . .
C01J C 1.0027(2) 0.80654(14) 0.39663(13) 0.0148(5) Uani 1 1 d . . . . .
H01X H 1.0481 0.7624 0.3795 0.018 Uiso 1 1 calc R . . . .
C01K C 0.8525(2) 0.86389(14) 0.47802(13) 0.0129(4) Uani 1 1 d . . . . .
C01L C 0.1225(2) 0.33058(15) 0.33252(14) 0.0155(5) Uani 1 1 d . . . . .
C01M C 0.6655(2) 0.31439(13) 0.14906(12) 0.0126(4) Uani 1 1 d . . . . .
H01J H 0.7373 0.2892 0.1691 0.015 Uiso 1 1 calc R . . . .
H01K H 0.6290 0.2778 0.1063 0.015 Uiso 1 1 calc R . . . .
C01N C 0.7100(2) 0.39362(14) 0.12350(14) 0.0164(5) Uani 1 1 d . . . . .
H01L H 0.6386 0.4205 0.1051 0.020 Uiso 1 1 calc R . . . .
H01M H 0.7516 0.4295 0.1653 0.020 Uiso 1 1 calc R . . . .
C01O C 0.7679(2) 0.85801(16) 0.53442(14) 0.0180(5) Uani 1 1 d . . . . .
H01Y H 0.7598 0.8098 0.5543 0.022 Uiso 1 1 calc R . . . .
C01P C 0.5045(2) 0.22552(14) 0.23440(13) 0.0131(4) Uani 1 1 d . . . . .
H01N H 0.4558 0.2305 0.2772 0.016 Uiso 1 1 calc R . . . .
H01O H 0.4507 0.1995 0.1922 0.016 Uiso 1 1 calc R . . . .
C01Q C 0.6128(2) 0.17068(14) 0.24768(14) 0.0174(5) Uani 1 1 d . . . . .
H01P H 0.6514 0.1562 0.2017 0.021 Uiso 1 1 calc R . . . .
H01Q H 0.6752 0.2005 0.2833 0.021 Uiso 1 1 calc R . . . .
C01R C 1.1792(2) 0.86655(14) 0.16064(12) 0.0125(4) Uani 1 1 d . . . . .
H01Z H 1.1886 0.9249 0.1622 0.015 Uiso 1 1 calc R . . . .
H H 1.2556 0.8491 0.1834 0.015 Uiso 1 1 calc R . . . .
C01S C 1.2775(2) 0.84883(16) 0.03839(14) 0.0212(5) Uani 1 1 d . . . . .
H01 H 1.3520 0.8316 0.0635 0.025 Uiso 1 1 calc R . . . .
HA H 1.2684 0.8187 -0.0112 0.025 Uiso 1 1 calc R . . . .
C01T C 0.7000(2) 0.92096(17) 0.55913(14) 0.0206(5) Uani 1 1 d . . . . .
H0AA H 0.6460 0.9153 0.5956 0.025 Uiso 1 1 calc R . . . .
C01U C 0.1409(2) 0.56715(17) 0.54103(15) 0.0200(5) Uani 1 1 d . . . . .
H01U H 0.0894 0.5641 0.5792 0.024 Uiso 1 1 calc R . . . .
C01V C 0.9149(2) 0.89650(14) 0.19269(13) 0.0130(4) Uani 1 1 d . . . . .
H1AA H 0.8596 0.8953 0.2321 0.016 Uiso 1 1 calc R . . . .
HB H 0.9389 0.9530 0.1910 0.016 Uiso 1 1 calc R . . . .
C01W C 0.6164(2) 0.82335(15) 0.32107(13) 0.0143(5) Uani 1 1 d . . . . .
C01X C 1.1240(2) 0.68466(14) 0.22097(14) 0.0171(5) Uani 1 1 d . . . . .
H2AA H 1.1554 0.6985 0.2724 0.021 Uiso 1 1 calc R . . . .
HC H 1.1906 0.6966 0.1906 0.021 Uiso 1 1 calc R . . . .
C01Y C 0.8422(2) 0.86181(15) 0.11939(14) 0.0178(5) Uani 1 1 d . . . . .
H3AA H 0.8951 0.8656 0.0792 0.021 Uiso 1 1 calc R . . . .
HD H 0.8201 0.8048 0.1198 0.021 Uiso 1 1 calc R . . . .
C01Z C 0.1666(2) 0.33530(17) 0.01962(15) 0.0224(5) Uani 1 1 d . . . . .
H01R H 0.2197 0.3354 -0.0203 0.034 Uiso 1 1 calc GR . . . .
H01S H 0.0934 0.3639 0.0093 0.034 Uiso 1 1 calc GR . . . .
H01T H 0.1428 0.2803 0.0247 0.034 Uiso 1 1 calc GR . . . .
C020 C 0.6531(2) 1.13516(17) 0.52760(15) 0.0239(6) Uani 1 1 d . . . . .
H020 H 0.6071 1.1787 0.5454 0.029 Uiso 1 1 calc R . . . .
C021 C 0.7094(2) 0.99636(16) 0.53037(13) 0.0158(5) Uani 1 1 d . . . . .
C022 C 0.1375(2) 0.63332(16) 0.50332(15) 0.0219(5) Uani 1 1 d . . . . .
H022 H 0.0851 0.6749 0.5171 0.026 Uiso 1 1 calc R . . . .
C023 C 1.0139(2) 0.73702(14) 0.20531(13) 0.0141(4) Uani 1 1 d . . . . .
H02L H 0.9502 0.7275 0.2384 0.017 Uiso 1 1 calc R . . . .
H02M H 0.9784 0.7194 0.1551 0.017 Uiso 1 1 calc R . . . .
C024 C 0.7249(2) 0.90590(16) 0.10554(16) 0.0214(5) Uani 1 1 d . . . . .
H02N H 0.7471 0.9622 0.1021 0.026 Uiso 1 1 calc R . . . .
H02O H 0.6740 0.9049 0.1471 0.026 Uiso 1 1 calc R . . . .
C025 C 1.1649(2) 0.82736(16) 0.07943(13) 0.0200(5) Uani 1 1 d . . . . .
H02P H 1.1553 0.7688 0.0769 0.024 Uiso 1 1 calc R . . . .
H02Q H 1.0902 0.8457 0.0554 0.024 Uiso 1 1 calc R . . . .
C026 C 0.6400(2) 1.06259(18) 0.55530(15) 0.0225(6) Uani 1 1 d . . . . .
H026 H 0.5843 1.0576 0.5911 0.027 Uiso 1 1 calc R . . . .
C027 C 0.6495(2) 0.86775(18) 0.03491(18) 0.0284(6) Uani 1 1 d . . . . .
H02R H 0.6994 0.8686 -0.0063 0.043 Uiso 1 1 calc GR . . . .
H02S H 0.5767 0.8979 0.0276 0.043 Uiso 1 1 calc GR . . . .
H02T H 0.6246 0.8126 0.0389 0.043 Uiso 1 1 calc GR . . . .
C028 C 0.7344(2) 1.14350(16) 0.47336(14) 0.0201(5) Uani 1 1 d . . . . .
H028 H 0.7421 1.1926 0.4549 0.024 Uiso 1 1 calc R . . . .
C029 C 0.2362(2) 0.37685(16) 0.09120(14) 0.0178(5) Uani 1 1 d . . . . .
H02A H 0.2563 0.4331 0.0866 0.021 Uiso 1 1 calc R . . . .
H02B H 0.1823 0.3762 0.1313 0.021 Uiso 1 1 calc R . . . .
C02A C 0.2117(2) 0.63814(15) 0.44502(14) 0.0178(5) Uani 1 1 d . . . . .
H02C H 0.2082 0.6828 0.4199 0.021 Uiso 1 1 calc R . . . .
C02B C 1.2947(2) 0.93838(17) 0.03318(15) 0.0241(6) Uani 1 1 d . . . . .
H02U H 1.3600 0.9467 0.0016 0.036 Uiso 1 1 calc GR . . . .
H02V H 1.3166 0.9680 0.0816 0.036 Uiso 1 1 calc GR . . . .
H02W H 1.2184 0.9573 0.0130 0.036 Uiso 1 1 calc GR . . . .
C02C C 0.4949(3) 0.61282(16) 0.10139(16) 0.0241(6) Uani 1 1 d . . . . .
C02D C 0.8430(3) 0.45648(18) 0.03709(17) 0.0288(6) Uani 1 1 d . . . . .
H02D H 0.8986 0.4447 -0.0013 0.043 Uiso 1 1 calc GR . . . .
H02E H 0.8857 0.4918 0.0780 0.043 Uiso 1 1 calc GR . . . .
H02F H 0.7722 0.4826 0.0183 0.043 Uiso 1 1 calc GR . . . .
C02E C -0.0043(3) 0.11817(17) 0.11771(15) 0.0231(5) Uani 1 1 d . . . . .
C02F C 1.0867(3) 0.59349(15) 0.20502(17) 0.0262(6) Uani 1 1 d . . . . .
H02X H 1.0546 0.5802 0.1537 0.031 Uiso 1 1 calc R . . . .
H02Y H 1.1607 0.5633 0.2117 0.031 Uiso 1 1 calc R . . . .
C02G C 0.5694(2) 0.09321(16) 0.27636(18) 0.0262(6) Uani 1 1 d . . . . .
H02G H 0.6412 0.0620 0.2861 0.031 Uiso 1 1 calc R . . . .
H02H H 0.5323 0.1079 0.3228 0.031 Uiso 1 1 calc R . . . .
C02H C 0.9899(3) 0.56600(19) 0.2533(2) 0.0375(7) Uani 1 1 d . . . . .
H02Z H 0.9759 0.5081 0.2426 0.056 Uiso 1 1 calc GR . . . .
HE H 0.9134 0.5915 0.2435 0.056 Uiso 1 1 calc GR . . . .
HF H 1.0190 0.5810 0.3044 0.056 Uiso 1 1 calc GR . . . .
C02I C 0.4751(3) 0.04034(18) 0.2224(3) 0.0457(10) Uani 1 1 d . . . . .
H02I H 0.5082 0.0297 0.1749 0.069 Uiso 1 1 calc GR . . . .
H02J H 0.3992 0.0680 0.2178 0.069 Uiso 1 1 calc GR . . . .
H02K H 0.4585 -0.0101 0.2405 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O00H 1.4299(19) . ?
S001 O00I 1.4275(19) . ?
S001 N00S 1.576(2) . ?
S001 C01W 1.837(2) . ?
S002 O00O 1.428(2) . ?
S002 O00P 1.423(2) . ?
S002 N00Q 1.575(2) . ?
S002 C01L 1.834(3) . ?
S003 O00L 1.4283(19) . ?
S003 O00M 1.422(2) . ?
S003 N00S 1.578(2) . ?
S003 C02C 1.841(3) . ?
P004 C00W 1.819(2) . ?
P004 C01A 1.805(2) . ?
P004 C01M 1.806(2) . ?
P004 C01P 1.808(2) . ?
P005 C00X 1.819(2) . ?
P005 C01R 1.805(2) . ?
P005 C01V 1.809(2) . ?
P005 C023 1.807(2) . ?
S006 O00E 1.4275(19) . ?
S006 O00K 1.4230(19) . ?
S006 N00Q 1.576(2) . ?
S006 C02E 1.850(3) . ?
F007 C01W 1.329(3) . ?
F008 C01W 1.323(3) . ?
F009 C01L 1.329(3) . ?
F00A C01W 1.321(3) . ?
F00B C01L 1.326(3) . ?
F00C C01L 1.319(3) . ?
F00D C02C 1.315(3) . ?
F00F C02C 1.328(3) . ?
F00G C02E 1.309(4) . ?
F00J C02C 1.322(3) . ?
F00N C02E 1.319(4) . ?
F00R C02E 1.314(3) . ?
C00T C00Y 1.421(3) . ?
C00T C013 1.419(3) . ?
C00T C01I 1.425(3) . ?
C00U C00Y 1.424(3) . ?
C00U C00Z 1.451(3) . ?
C00U C011 1.409(3) . ?
C00V C010 1.412(3) . ?
C00V C014 1.423(3) . ?
C00V C019 1.444(3) . ?
C00W H00A 0.9700 . ?
C00W H00B 0.9700 . ?
C00W C011 1.517(3) . ?
C00X H00C 0.9700 . ?
C00X H00D 0.9700 . ?
C00X C010 1.507(3) . ?
C00Y C015 1.426(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C017 1.349(3) . ?
C010 C01J 1.397(3) . ?
C011 C01C 1.400(3) . ?
C012 C014 1.422(3) . ?
C012 C018 1.417(3) . ?
C012 C021 1.427(3) . ?
C013 C017 1.432(3) . ?
C013 C02A 1.401(3) . ?
C014 C01K 1.426(3) . ?
C015 C016 1.436(3) . ?
C015 C01H 1.394(3) . ?
C016 H016 0.9300 . ?
C016 C01D 1.346(4) . ?
C017 H017 0.9300 . ?
C018 C01B 1.430(3) . ?
C018 C028 1.399(3) . ?
C019 H019 0.9300 . ?
C019 C01B 1.354(3) . ?
C01A H01A 0.9700 . ?
C01A H01B 0.9700 . ?
C01A C01F 1.534(3) . ?
C01B H01V 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01H 1.382(3) . ?
C01D H01D 0.9300 . ?
C01D C01I 1.436(4) . ?
C01E H01W 0.9300 . ?
C01E C01J 1.388(3) . ?
C01E C01K 1.390(3) . ?
C01F H01E 0.9700 . ?
C01F H01F 0.9700 . ?
C01F C029 1.522(3) . ?
C01G H01G 0.9700 . ?
C01G H01H 0.9700 . ?
C01G C01N 1.525(3) . ?
C01G C02D 1.522(4) . ?
C01H H01I 0.9300 . ?
C01I C01U 1.397(3) . ?
C01J H01X 0.9300 . ?
C01K C01O 1.437(3) . ?
C01M H01J 0.9700 . ?
C01M H01K 0.9700 . ?
C01M C01N 1.531(3) . ?
C01N H01L 0.9700 . ?
C01N H01M 0.9700 . ?
C01O H01Y 0.9300 . ?
C01O C01T 1.348(4) . ?
C01P H01N 0.9700 . ?
C01P H01O 0.9700 . ?
C01P C01Q 1.539(3) . ?
C01Q H01P 0.9700 . ?
C01Q H01Q 0.9700 . ?
C01Q C02G 1.528(3) . ?
C01R H01Z 0.9700 . ?
C01R H 0.9700 . ?
C01R C025 1.532(3) . ?
C01S H01 0.9700 . ?
C01S HA 0.9700 . ?
C01S C025 1.529(3) . ?
C01S C02B 1.512(4) . ?
C01T H0AA 0.9300 . ?
C01T C021 1.432(4) . ?
C01U H01U 0.9300 . ?
C01U C022 1.381(4) . ?
C01V H1AA 0.9700 . ?
C01V HB 0.9700 . ?
C01V C01Y 1.530(3) . ?
C01X H2AA 0.9700 . ?
C01X HC 0.9700 . ?
C01X C023 1.536(3) . ?
C01X C02F 1.536(3) . ?
C01Y H3AA 0.9700 . ?
C01Y HD 0.9700 . ?
C01Y C024 1.512(3) . ?
C01Z H01R 0.9600 . ?
C01Z H01S 0.9600 . ?
C01Z H01T 0.9600 . ?
C01Z C029 1.522(3) . ?
C020 H020 0.9300 . ?
C020 C026 1.381(4) . ?
C020 C028 1.388(4) . ?
C021 C026 1.400(4) . ?
C022 H022 0.9300 . ?
C022 C02A 1.388(4) . ?
C023 H02L 0.9700 . ?
C023 H02M 0.9700 . ?
C024 H02N 0.9700 . ?
C024 H02O 0.9700 . ?
C024 C027 1.519(4) . ?
C025 H02P 0.9700 . ?
C025 H02Q 0.9700 . ?
C026 H026 0.9300 . ?
C027 H02R 0.9600 . ?
C027 H02S 0.9600 . ?
C027 H02T 0.9600 . ?
C028 H028 0.9300 . ?
C029 H02A 0.9700 . ?
C029 H02B 0.9700 . ?
C02A H02C 0.9300 . ?
C02B H02U 0.9600 . ?
C02B H02V 0.9600 . ?
C02B H02W 0.9600 . ?
C02D H02D 0.9600 . ?
C02D H02E 0.9600 . ?
C02D H02F 0.9600 . ?
C02F H02X 0.9700 . ?
C02F H02Y 0.9700 . ?
C02F C02H 1.512(4) . ?
C02G H02G 0.9700 . ?
C02G H02H 0.9700 . ?
C02G C02I 1.522(4) . ?
C02H H02Z 0.9600 . ?
C02H HE 0.9600 . ?
C02H HF 0.9600 . ?
C02I H02I 0.9600 . ?
C02I H02J 0.9600 . ?
C02I H02K 0.9600 . ?

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
O00H S001 N00S 116.21(11) . . ?
O00H S001 C01W 105.25(11) . . ?
O00I S001 O00H 118.67(12) . . ?
O00I S001 N00S 107.96(11) . . ?
O00I S001 C01W 102.98(11) . . ?
N00S S001 C01W 103.77(11) . . ?
O00O S002 N00Q 107.98(12) . . ?
O00O S002 C01L 103.39(12) . . ?
O00P S002 O00O 118.85(13) . . ?
O00P S002 N00Q 116.18(12) . . ?
O00P S002 C01L 104.63(12) . . ?
N00Q S002 C01L 103.80(11) . . ?
O00L S003 N00S 108.02(11) . . ?
O00L S003 C02C 103.02(13) . . ?
O00M S003 O00L 118.76(12) . . ?
O00M S003 N00S 116.81(11) . . ?
O00M S003 C02C 104.50(13) . . ?
N00S S003 C02C 103.56(12) . . ?
C01A P004 C00W 108.60(10) . . ?
C01A P004 C01M 110.52(10) . . ?
C01A P004 C01P 109.62(11) . . ?
C01M P004 C00W 110.18(10) . . ?
C01M P004 C01P 107.31(10) . . ?
C01P P004 C00W 110.62(11) . . ?
C01R P005 C00X 104.60(11) . . ?
C01R P005 C01V 112.01(11) . . ?
C01R P005 C023 111.19(11) . . ?
C01V P005 C00X 109.10(10) . . ?
C023 P005 C00X 111.26(11) . . ?
C023 P005 C01V 108.65(11) . . ?
O00E S006 N00Q 107.82(11) . . ?
O00E S006 C02E 103.28(12) . . ?
O00K S006 O00E 118.64(11) . . ?
O00K S006 N00Q 116.70(11) . . ?
O00K S006 C02E 104.45(13) . . ?
N00Q S006 C02E 103.91(12) . . ?
S002 N00Q S006 124.43(13) . . ?
S001 N00S S003 124.31(13) . . ?
C00Y C00T C01I 120.6(2) . . ?
C013 C00T C00Y 120.1(2) . . ?
C013 C00T C01I 119.3(2) . . ?
C00Y C00U C00Z 117.29(19) . . ?
C011 C00U C00Y 119.3(2) . . ?
C011 C00U C00Z 123.4(2) . . ?
C010 C00V C014 119.2(2) . . ?
C010 C00V C019 123.2(2) . . ?
C014 C00V C019 117.6(2) . . ?
P004 C00W H00A 109.1 . . ?
P004 C00W H00B 109.1 . . ?
H00A C00W H00B 107.9 . . ?
C011 C00W P004 112.33(15) . . ?
C011 C00W H00A 109.1 . . ?
C011 C00W H00B 109.1 . . ?
P005 C00X H00C 108.6 . . ?
P005 C00X H00D 108.6 . . ?
H00C C00X H00D 107.6 . . ?
C010 C00X P005 114.65(15) . . ?
C010 C00X H00C 108.6 . . ?
C010 C00X H00D 108.6 . . ?
C00T C00Y C00U 120.8(2) . . ?
C00T C00Y C015 119.2(2) . . ?
C00U C00Y C015 120.0(2) . . ?
C00U C00Z H00Z 119.2 . . ?
C017 C00Z C00U 121.7(2) . . ?
C017 C00Z H00Z 119.2 . . ?
C00V C010 C00X 122.0(2) . . ?
C01J C010 C00V 119.3(2) . . ?
C01J C010 C00X 118.7(2) . . ?
C00U C011 C00W 122.9(2) . . ?
C01C C011 C00U 119.5(2) . . ?
C01C C011 C00W 117.62(19) . . ?
C014 C012 C021 120.2(2) . . ?
C018 C012 C014 120.3(2) . . ?
C018 C012 C021 119.4(2) . . ?
C00T C013 C017 118.5(2) . . ?
C02A C013 C00T 119.3(2) . . ?
C02A C013 C017 122.2(2) . . ?
C00V C014 C01K 120.2(2) . . ?
C012 C014 C00V 120.5(2) . . ?
C012 C014 C01K 119.3(2) . . ?
C00Y C015 C016 119.0(2) . . ?
C01H C015 C00Y 118.9(2) . . ?
C01H C015 C016 122.1(2) . . ?
C015 C016 H016 119.3 . . ?
C01D C016 C015 121.4(2) . . ?
C01D C016 H016 119.3 . . ?
C00Z C017 C013 121.7(2) . . ?
C00Z C017 H017 119.2 . . ?
C013 C017 H017 119.2 . . ?
C012 C018 C01B 118.4(2) . . ?
C028 C018 C012 119.5(2) . . ?
C028 C018 C01B 122.1(2) . . ?
C00V C019 H019 119.2 . . ?
C01B C019 C00V 121.7(2) . . ?
C01B C019 H019 119.2 . . ?
P004 C01A H01A 108.5 . . ?
P004 C01A H01B 108.5 . . ?
H01A C01A H01B 107.5 . . ?
C01F C01A P004 114.92(15) . . ?
C01F C01A H01A 108.5 . . ?
C01F C01A H01B 108.5 . . ?
C018 C01B H01V 119.2 . . ?
C019 C01B C018 121.5(2) . . ?
C019 C01B H01V 119.2 . . ?
C011 C01C H01C 119.4 . . ?
C01H C01C C011 121.3(2) . . ?
C01H C01C H01C 119.4 . . ?
C016 C01D H01D 119.4 . . ?
C016 C01D C01I 121.3(2) . . ?
C01I C01D H01D 119.4 . . ?
C01J C01E H01W 119.7 . . ?
C01J C01E C01K 120.7(2) . . ?
C01K C01E H01W 119.7 . . ?
C01A C01F H01E 109.4 . . ?
C01A C01F H01F 109.4 . . ?
H01E C01F H01F 108.0 . . ?
C029 C01F C01A 111.11(19) . . ?
C029 C01F H01E 109.4 . . ?
C029 C01F H01F 109.4 . . ?
H01G C01G H01H 108.0 . . ?
C01N C01G H01G 109.4 . . ?
C01N C01G H01H 109.4 . . ?
C02D C01G H01G 109.4 . . ?
C02D C01G H01H 109.4 . . ?
C02D C01G C01N 111.2(2) . . ?
C015 C01H H01I 119.5 . . ?
C01C C01H C015 121.0(2) . . ?
C01C C01H H01I 119.5 . . ?
C00T C01I C01D 118.5(2) . . ?
C01U C01I C00T 119.3(2) . . ?
C01U C01I C01D 122.2(2) . . ?
C010 C01J H01X 119.2 . . ?
C01E C01J C010 121.6(2) . . ?
C01E C01J H01X 119.2 . . ?
C014 C01K C01O 119.0(2) . . ?
C01E C01K C014 119.0(2) . . ?
C01E C01K C01O 122.0(2) . . ?
F009 C01L S002 111.36(17) . . ?
F00B C01L S002 110.72(17) . . ?
F00B C01L F009 108.0(2) . . ?
F00C C01L S002 109.49(17) . . ?
F00C C01L F009 109.3(2) . . ?
F00C C01L F00B 107.9(2) . . ?
P004 C01M H01J 108.6 . . ?
P004 C01M H01K 108.6 . . ?
H01J C01M H01K 107.6 . . ?
C01N C01M P004 114.69(15) . . ?
C01N C01M H01J 108.6 . . ?
C01N C01M H01K 108.6 . . ?
C01G C01N C01M 111.26(19) . . ?
C01G C01N H01L 109.4 . . ?
C01G C01N H01M 109.4 . . ?
C01M C01N H01L 109.4 . . ?
C01M C01N H01M 109.4 . . ?
H01L C01N H01M 108.0 . . ?
C01K C01O H01Y 119.4 . . ?
C01T C01O C01K 121.3(2) . . ?
C01T C01O H01Y 119.4 . . ?
P004 C01P H01N 108.7 . . ?
P004 C01P H01O 108.7 . . ?
H01N C01P H01O 107.6 . . ?
C01Q C01P P004 114.16(16) . . ?
C01Q C01P H01N 108.7 . . ?
C01Q C01P H01O 108.7 . . ?
C01P C01Q H01P 109.2 . . ?
C01P C01Q H01Q 109.2 . . ?
H01P C01Q H01Q 107.9 . . ?
C02G C01Q C01P 112.1(2) . . ?
C02G C01Q H01P 109.2 . . ?
C02G C01Q H01Q 109.2 . . ?
P005 C01R H01Z 108.2 . . ?
P005 C01R H 108.2 . . ?
H01Z C01R H 107.4 . . ?
C025 C01R P005 116.19(16) . . ?
C025 C01R H01Z 108.2 . . ?
C025 C01R H 108.2 . . ?
H01 C01S HA 107.7 . . ?
C025 C01S H01 108.8 . . ?
C025 C01S HA 108.8 . . ?
C02B C01S H01 108.8 . . ?
C02B C01S HA 108.8 . . ?
C02B C01S C025 113.8(2) . . ?
C01O C01T H0AA 119.3 . . ?
C01O C01T C021 121.4(2) . . ?
C021 C01T H0AA 119.3 . . ?
C01I C01U H01U 119.5 . . ?
C022 C01U C01I 120.9(2) . . ?
C022 C01U H01U 119.5 . . ?
P005 C01V H1AA 108.4 . . ?
P005 C01V HB 108.4 . . ?
H1AA C01V HB 107.4 . . ?
C01Y C01V P005 115.61(16) . . ?
C01Y C01V H1AA 108.4 . . ?
C01Y C01V HB 108.4 . . ?
F007 C01W S001 111.25(17) . . ?
F008 C01W S001 110.31(16) . . ?
F008 C01W F007 108.3(2) . . ?
F00A C01W S001 109.70(17) . . ?
F00A C01W F007 108.7(2) . . ?
F00A C01W F008 108.5(2) . . ?
H2AA C01X HC 107.9 . . ?
C023 C01X H2AA 109.2 . . ?
C023 C01X HC 109.2 . . ?
C023 C01X C02F 112.0(2) . . ?
C02F C01X H2AA 109.2 . . ?
C02F C01X HC 109.2 . . ?
C01V C01Y H3AA 109.1 . . ?
C01V C01Y HD 109.1 . . ?
H3AA C01Y HD 107.9 . . ?
C024 C01Y C01V 112.4(2) . . ?
C024 C01Y H3AA 109.1 . . ?
C024 C01Y HD 109.1 . . ?
H01R C01Z H01S 109.5 . . ?
H01R C01Z H01T 109.5 . . ?
H01S C01Z H01T 109.5 . . ?
C029 C01Z H01R 109.5 . . ?
C029 C01Z H01S 109.5 . . ?
C029 C01Z H01T 109.5 . . ?
C026 C020 H020 119.8 . . ?
C026 C020 C028 120.5(2) . . ?
C028 C020 H020 119.8 . . ?
C012 C021 C01T 118.7(2) . . ?
C026 C021 C012 118.9(2) . . ?
C026 C021 C01T 122.4(2) . . ?
C01U C022 H022 119.8 . . ?
C01U C022 C02A 120.4(2) . . ?
C02A C022 H022 119.8 . . ?
P005 C023 H02L 108.6 . . ?
P005 C023 H02M 108.6 . . ?
C01X C023 P005 114.56(16) . . ?
C01X C023 H02L 108.6 . . ?
C01X C023 H02M 108.6 . . ?
H02L C023 H02M 107.6 . . ?
C01Y C024 H02N 109.2 . . ?
C01Y C024 H02O 109.2 . . ?
C01Y C024 C027 111.9(2) . . ?
H02N C024 H02O 107.9 . . ?
C027 C024 H02N 109.2 . . ?
C027 C024 H02O 109.2 . . ?
C01R C025 H02P 109.3 . . ?
C01R C025 H02Q 109.3 . . ?
C01S C025 C01R 111.6(2) . . ?
C01S C025 H02P 109.3 . . ?
C01S C025 H02Q 109.3 . . ?
H02P C025 H02Q 108.0 . . ?
C020 C026 C021 121.0(2) . . ?
C020 C026 H026 119.5 . . ?
C021 C026 H026 119.5 . . ?
C024 C027 H02R 109.5 . . ?
C024 C027 H02S 109.5 . . ?
C024 C027 H02T 109.5 . . ?
H02R C027 H02S 109.5 . . ?
H02R C027 H02T 109.5 . . ?
H02S C027 H02T 109.5 . . ?
C018 C028 H028 119.7 . . ?
C020 C028 C018 120.6(2) . . ?
C020 C028 H028 119.7 . . ?
C01F C029 C01Z 112.5(2) . . ?
C01F C029 H02A 109.1 . . ?
C01F C029 H02B 109.1 . . ?
C01Z C029 H02A 109.1 . . ?
C01Z C029 H02B 109.1 . . ?
H02A C029 H02B 107.8 . . ?
C013 C02A H02C 119.6 . . ?
C022 C02A C013 120.7(2) . . ?
C022 C02A H02C 119.6 . . ?
C01S C02B H02U 109.5 . . ?
C01S C02B H02V 109.5 . . ?
C01S C02B H02W 109.5 . . ?
H02U C02B H02V 109.5 . . ?
H02U C02B H02W 109.5 . . ?
H02V C02B H02W 109.5 . . ?
F00D C02C S003 112.19(19) . . ?
F00D C02C F00F 108.1(2) . . ?
F00D C02C F00J 108.4(3) . . ?
F00F C02C S003 109.3(2) . . ?
F00J C02C S003 110.6(2) . . ?
F00J C02C F00F 108.2(2) . . ?
C01G C02D H02D 109.5 . . ?
C01G C02D H02E 109.5 . . ?
C01G C02D H02F 109.5 . . ?
H02D C02D H02E 109.5 . . ?
H02D C02D H02F 109.5 . . ?
H02E C02D H02F 109.5 . . ?
F00G C02E S006 111.98(19) . . ?
F00G C02E F00N 107.4(2) . . ?
F00G C02E F00R 110.0(3) . . ?
F00N C02E S006 110.4(2) . . ?
F00R C02E S006 109.5(2) . . ?
F00R C02E F00N 107.5(3) . . ?
C01X C02F H02X 108.7 . . ?
C01X C02F H02Y 108.7 . . ?
H02X C02F H02Y 107.6 . . ?
C02H C02F C01X 114.3(2) . . ?
C02H C02F H02X 108.7 . . ?
C02H C02F H02Y 108.7 . . ?
C01Q C02G H02G 109.0 . . ?
C01Q C02G H02H 109.0 . . ?
H02G C02G H02H 107.8 . . ?
C02I C02G C01Q 113.0(3) . . ?
C02I C02G H02G 109.0 . . ?
C02I C02G H02H 109.0 . . ?
C02F C02H H02Z 109.5 . . ?
C02F C02H HE 109.5 . . ?
C02F C02H HF 109.5 . . ?
H02Z C02H HE 109.5 . . ?
H02Z C02H HF 109.5 . . ?
HE C02H HF 109.5 . . ?
C02G C02I H02I 109.5 . . ?
C02G C02I H02J 109.5 . . ?
C02G C02I H02K 109.5 . . ?
H02I C02I H02J 109.5 . . ?
H02I C02I H02K 109.5 . . ?
H02J C02I H02K 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-02
_olex2_submission_special_instructions 'No special instructions were received'
