# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_DT495
_database_code_depnum_ccdc_archive 'CCDC 2001023'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes (ISCR)
France
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2020-10-18 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 05 novembre 2019                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C67 H74 Cl6 F6 O6 P2 S2'
_chemical_formula_sum            'C67 H74 Cl6 F6 O6 P2 S2'
_chemical_formula_weight         1428.02
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


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


_diffrn_orient_matrix_UB_11      0.0770868
_diffrn_orient_matrix_UB_21      -0.0562665
_diffrn_orient_matrix_UB_31      -0.0174382
_diffrn_orient_matrix_UB_12      -0.0030833
_diffrn_orient_matrix_UB_22      -0.0127260
_diffrn_orient_matrix_UB_32      0.0274318
_diffrn_orient_matrix_UB_13      -0.0195961
_diffrn_orient_matrix_UB_23      -0.0419529
_diffrn_orient_matrix_UB_33      -0.0216651

_cell_length_a                   10.6385(8)
_cell_length_b                   32.898(2)
_cell_length_c                   20.1895(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.332(3)
_cell_angle_gamma                90
_cell_volume                     6846.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.3318
_cell_measurement_theta_max      27.5507
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2968
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.919

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0341
_diffrn_reflns_av_uneti/neti     0.0394
_diffrn_reflns_number            45748
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             15656
_reflns_number_gt                13443
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+20.8914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15656
_refine_ls_number_parameters     891
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2342
_refine_ls_wR_factor_gt          0.2275
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.107

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.80090(8) 0.20651(2) 0.23010(4) 0.01269(17) Uani 1 1 d . . . . .
P2 P 0.73429(8) 0.39712(2) 0.25845(4) 0.01544(18) Uani 1 1 d . . . . .
C1 C 0.8249(3) 0.19746(10) 0.14699(17) 0.0147(6) Uani 1 1 d . . . . .
C2 C 0.7893(3) 0.22649(10) 0.09864(17) 0.0159(6) Uani 1 1 d . . . . .
C3 C 0.7384(3) 0.26711(10) 0.10996(17) 0.0159(6) Uani 1 1 d . . . . .
C4 C 0.7493(3) 0.28411(9) 0.17647(16) 0.0141(6) Uani 1 1 d . . . . .
C5 C 0.7949(3) 0.26074(9) 0.23720(17) 0.0142(6) Uani 1 1 d . . . . .
C6 C 0.8209(3) 0.27846(10) 0.30089(17) 0.0177(6) Uani 1 1 d . . . . .
H6 H 0.851489 0.262396 0.340726 0.021 Uiso 1 1 calc R U . . .
C7 C 0.8020(3) 0.32023(10) 0.30666(18) 0.0193(7) Uani 1 1 d . . . . .
H7 H 0.826087 0.332867 0.350284 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7486(3) 0.34322(9) 0.24963(17) 0.0158(6) Uani 1 1 d . . . . .
C9 C 0.7155(3) 0.32550(9) 0.18309(17) 0.0144(6) Uani 1 1 d . . . . .
C10 C 0.6496(3) 0.34786(10) 0.12376(18) 0.0177(6) Uani 1 1 d . . . . .
C11 C 0.6360(4) 0.32976(11) 0.06102(18) 0.0231(7) Uani 1 1 d . . . . .
H11 H 0.593892 0.344252 0.020967 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6826(4) 0.29050(11) 0.05457(18) 0.0234(7) Uani 1 1 d . . . . .
H12 H 0.675212 0.279757 0.010092 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5918(3) 0.38841(10) 0.12706(18) 0.0186(6) Uani 1 1 d . . . . .
C14 C 0.6187(3) 0.41306(10) 0.18253(17) 0.0162(6) Uani 1 1 d . . . . .
C15 C 0.7989(5) 0.21791(14) 0.0272(2) 0.0371(5) Uani 1 1 d . U . . .
C16 C 0.8907(5) 0.23845(14) 0.0005(2) 0.0373(5) Uani 1 1 d . U . . .
H16 H 0.947933 0.257358 0.028275 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8990(5) 0.23147(14) -0.0660(2) 0.0381(5) Uani 1 1 d . U . . .
H17 H 0.962838 0.244972 -0.083524 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8154(5) 0.20530(14) -0.1056(2) 0.0387(5) Uani 1 1 d . U . . .
H18 H 0.820160 0.200965 -0.151450 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7250(5) 0.18507(15) -0.0817(2) 0.0389(5) Uani 1 1 d . U . . .
H19 H 0.667887 0.166684 -0.110738 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7150(5) 0.19119(14) -0.0131(2) 0.0381(5) Uani 1 1 d . U . . .
H20 H 0.651739 0.177097 0.004107 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8821(3) 0.15753(10) 0.13501(17) 0.0166(6) Uani 1 1 d . . . . .
C22 C 1.0047(4) 0.15700(12) 0.1207(2) 0.0241(7) Uani 1 1 d . . . . .
H22 H 1.048108 0.181803 0.116951 0.029 Uiso 1 1 calc R U . . .
C23 C 1.0625(4) 0.12016(14) 0.1122(2) 0.0357(10) Uani 1 1 d . . . . .
H23 H 1.145052 0.119736 0.102000 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9996(5) 0.08408(14) 0.1185(2) 0.0413(11) Uani 1 1 d . . . . .
H24 H 1.039793 0.058908 0.113190 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8794(5) 0.08438(12) 0.1325(2) 0.0343(9) Uani 1 1 d . . . . .
H25 H 0.836898 0.059496 0.136893 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8199(4) 0.12130(11) 0.1401(2) 0.0252(8) Uani 1 1 d . . . . .
H26 H 0.736210 0.121477 0.148852 0.030 Uiso 1 1 calc R U . . .
C27 C 0.9300(3) 0.18781(10) 0.29925(17) 0.0153(6) Uani 1 1 d . . . . .
H27 H 0.912287 0.199035 0.342075 0.018 Uiso 1 1 calc R U . . .
C28 C 1.0627(3) 0.20472(11) 0.29624(18) 0.0191(7) Uani 1 1 d . . . . .
H28A H 1.088497 0.193253 0.256234 0.023 Uiso 1 1 calc R U . . .
H28B H 1.057635 0.234647 0.291151 0.023 Uiso 1 1 calc R U . . .
C29 C 1.1630(4) 0.19353(12) 0.3617(2) 0.0265(8) Uani 1 1 d . . . . .
H29A H 1.142183 0.207773 0.400793 0.032 Uiso 1 1 calc R U . . .
H29B H 1.249751 0.202770 0.358190 0.032 Uiso 1 1 calc R U . . .
C30 C 1.1668(4) 0.14776(13) 0.3748(2) 0.0313(9) Uani 1 1 d . . . . .
H30A H 1.199910 0.133811 0.339042 0.038 Uiso 1 1 calc R U . . .
H30B H 1.227426 0.142013 0.419531 0.038 Uiso 1 1 calc R U . . .
C31 C 1.0337(4) 0.13109(12) 0.37453(19) 0.0254(8) Uani 1 1 d . . . . .
H31A H 1.004855 0.142716 0.413520 0.031 Uiso 1 1 calc R U . . .
H31B H 1.039281 0.101214 0.380458 0.031 Uiso 1 1 calc R U . . .
C32 C 0.9345(3) 0.14120(10) 0.30821(18) 0.0197(7) Uani 1 1 d . . . . .
H32A H 0.847953 0.130882 0.309943 0.024 Uiso 1 1 calc R U . . .
H32B H 0.959451 0.128198 0.269114 0.024 Uiso 1 1 calc R U . . .
C33 C 0.6464(3) 0.18573(10) 0.23707(18) 0.0163(6) Uani 1 1 d . . . . .
H33 H 0.650559 0.155580 0.231697 0.020 Uiso 1 1 calc R U . . .
C34 C 0.6217(4) 0.19400(11) 0.30760(19) 0.0230(7) Uani 1 1 d . . . . .
H34A H 0.694590 0.183230 0.343798 0.028 Uiso 1 1 calc R U . . .
H34B H 0.615736 0.223649 0.314614 0.028 Uiso 1 1 calc R U . . .
C35 C 0.4952(4) 0.17345(13) 0.3120(2) 0.0286(8) Uani 1 1 d . . . . .
H35A H 0.476914 0.179954 0.356564 0.034 Uiso 1 1 calc R U . . .
H35B H 0.504856 0.143605 0.309391 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3815(4) 0.18748(14) 0.2542(2) 0.0335(9) Uani 1 1 d . . . . .
H36A H 0.302466 0.172298 0.256789 0.040 Uiso 1 1 calc R U . . .
H36B H 0.365220 0.216720 0.260168 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4076(4) 0.18088(14) 0.1847(2) 0.0303(9) Uani 1 1 d . . . . .
H37A H 0.334491 0.191982 0.149005 0.036 Uiso 1 1 calc R U . . .
H37B H 0.413319 0.151363 0.176397 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5335(3) 0.20145(12) 0.17954(19) 0.0232(7) Uani 1 1 d . . . . .
H38A H 0.525483 0.231275 0.183550 0.028 Uiso 1 1 calc R U . . .
H38B H 0.550729 0.195420 0.134552 0.028 Uiso 1 1 calc R U . . .
C39 C 0.4950(4) 0.40229(11) 0.06400(19) 0.0217(7) Uani 1 1 d . . . . .
C40 C 0.3818(4) 0.37998(12) 0.0388(2) 0.0276(8) Uani 1 1 d . . . . .
H40 H 0.366567 0.355861 0.061458 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2913(4) 0.39294(16) -0.0195(2) 0.0390(10) Uani 1 1 d . . . . .
H41 H 0.213699 0.377922 -0.036267 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3148(5) 0.42816(15) -0.0532(2) 0.0428(12) Uani 1 1 d . . . . .
H42 H 0.253066 0.437231 -0.092914 0.051 Uiso 1 1 calc R U . . .
C43 C 0.4270(5) 0.44949(13) -0.0289(2) 0.0385(11) Uani 1 1 d . . . . .
H43 H 0.442562 0.473345 -0.052196 0.046 Uiso 1 1 calc R U . . .
C44 C 0.5186(4) 0.43702(11) 0.0291(2) 0.0284(8) Uani 1 1 d . . . . .
H44 H 0.596765 0.451946 0.044891 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5563(3) 0.45335(10) 0.18556(17) 0.0173(6) Uani 1 1 d . . . . .
C46 C 0.4237(4) 0.45559(11) 0.1812(2) 0.0246(7) Uani 1 1 d . . . . .
H46 H 0.372198 0.431652 0.173417 0.030 Uiso 1 1 calc R U . . .
C47 C 0.3670(4) 0.49281(12) 0.1881(2) 0.0318(9) Uani 1 1 d . . . . .
H47 H 0.276458 0.494339 0.184699 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4420(4) 0.52781(12) 0.2001(2) 0.0329(9) Uani 1 1 d . . . . .
H48 H 0.403364 0.553093 0.206286 0.039 Uiso 1 1 calc R U . . .
C49 C 0.5725(4) 0.52585(11) 0.2029(2) 0.0282(8) Uani 1 1 d . . . . .
H49 H 0.623344 0.549942 0.210005 0.034 Uiso 1 1 calc R U . . .
C50 C 0.6303(4) 0.48884(10) 0.19534(19) 0.0221(7) Uani 1 1 d . . . . .
H50 H 0.720205 0.487714 0.196844 0.027 Uiso 1 1 calc R U . . .
C51 C 0.6815(3) 0.40685(10) 0.33643(18) 0.0190(6) Uani 1 1 d . . . . .
H51 H 0.745585 0.392898 0.374220 0.023 Uiso 1 1 calc R U . . .
C52 C 0.5493(4) 0.38686(11) 0.3331(2) 0.0238(7) Uani 1 1 d . . . . .
H52A H 0.482206 0.399285 0.295672 0.029 Uiso 1 1 calc R U . . .
H52B H 0.553895 0.357499 0.323189 0.029 Uiso 1 1 calc R U . . .
C53 C 0.5122(4) 0.39245(13) 0.4005(2) 0.0323(9) Uani 1 1 d . . . . .
H53A H 0.424888 0.380801 0.396693 0.039 Uiso 1 1 calc R U . . .
H53B H 0.574449 0.377441 0.436888 0.039 Uiso 1 1 calc R U . . .
C54 C 0.5117(4) 0.43696(14) 0.4206(2) 0.0346(9) Uani 1 1 d . . . . .
H54A H 0.490727 0.439339 0.465503 0.041 Uiso 1 1 calc R U . . .
H54B H 0.444406 0.451703 0.386368 0.041 Uiso 1 1 calc R U . . .
C55 C 0.6450(4) 0.45596(13) 0.4245(2) 0.0319(9) Uani 1 1 d . . . . .
H55A H 0.643008 0.485056 0.436665 0.038 Uiso 1 1 calc R U . . .
H55B H 0.711055 0.442309 0.460849 0.038 Uiso 1 1 calc R U . . .
C56 C 0.6828(4) 0.45207(11) 0.3568(2) 0.0253(8) Uani 1 1 d . . . . .
H56A H 0.770467 0.463561 0.361234 0.030 Uiso 1 1 calc R U . . .
H56B H 0.620804 0.467469 0.320852 0.030 Uiso 1 1 calc R U . . .
C57 C 0.8930(3) 0.41984(10) 0.26420(19) 0.0195(7) Uani 1 1 d . . . . .
H57 H 0.884504 0.449917 0.268842 0.023 Uiso 1 1 calc R U . . .
C58 C 0.9939(4) 0.40451(12) 0.3273(2) 0.0293(8) Uani 1 1 d . . . . .
H58A H 0.965371 0.411083 0.369098 0.035 Uiso 1 1 calc R U . . .
H58B H 1.002280 0.374619 0.324686 0.035 Uiso 1 1 calc R U . . .
C59 C 1.1254(4) 0.42451(13) 0.3308(2) 0.0330(9) Uani 1 1 d . . . . .
H59A H 1.118316 0.454161 0.337411 0.040 Uiso 1 1 calc R U . . .
H59B H 1.190602 0.413616 0.370585 0.040 Uiso 1 1 calc R U . . .
C60 C 1.1700(4) 0.41701(14) 0.2672(3) 0.0400(11) Uani 1 1 d . . . . .
H60A H 1.186212 0.387586 0.263173 0.048 Uiso 1 1 calc R U . . .
H60B H 1.252766 0.431556 0.270380 0.048 Uiso 1 1 calc R U . . .
C61 C 1.0704(4) 0.43117(14) 0.2037(3) 0.0355(10) Uani 1 1 d . . . . .
H61A H 1.100740 0.424010 0.162568 0.043 Uiso 1 1 calc R U . . .
H61B H 1.062223 0.461119 0.204950 0.043 Uiso 1 1 calc R U . . .
C62 C 0.9364(4) 0.41165(13) 0.1983(2) 0.0290(8) Uani 1 1 d . . . . .
H62A H 0.872151 0.423179 0.158715 0.035 Uiso 1 1 calc R U . . .
H62B H 0.941460 0.381979 0.191252 0.035 Uiso 1 1 calc R U . . .
S1A S 0.55289(10) 0.04712(3) 0.23784(7) 0.0351(3) Uani 1 1 d . . . . .
F1A F 0.3111(3) 0.02231(9) 0.21296(18) 0.0495(8) Uani 1 1 d . . . . .
F2A F 0.3386(3) 0.08355(10) 0.2488(2) 0.0610(10) Uani 1 1 d . . . . .
F3A F 0.3420(3) 0.06902(12) 0.14682(19) 0.0630(10) Uani 1 1 d . . . . .
O1A O 0.5733(3) 0.01676(9) 0.19111(18) 0.0393(7) Uani 1 1 d . . . . .
O2A O 0.5725(4) 0.03341(15) 0.3069(2) 0.0615(11) Uani 1 1 d . . . . .
O3A O 0.6070(3) 0.08595(10) 0.2288(3) 0.0596(12) Uani 1 1 d . . . . .
C65A C 0.3778(4) 0.05595(13) 0.2112(3) 0.0364(10) Uani 1 1 d . . . . .
S2A S 0.81306(14) 0.23182(4) 0.49505(6) 0.0232(4) Uani 0.855(5) 1 d D . P A 1
F4A F 0.6975(4) 0.29700(13) 0.5262(2) 0.0427(10) Uani 0.855(5) 1 d D . P A 1
F5A F 0.6858(4) 0.29080(13) 0.4194(2) 0.0371(9) Uani 0.855(5) 1 d D . P A 1
F6A F 0.8647(4) 0.30913(11) 0.4874(2) 0.0572(11) Uani 0.855(5) 1 d D . P A 1
O4A O 0.6912(4) 0.21067(12) 0.4830(2) 0.0357(9) Uani 0.855(5) 1 d D . P A 1
O5A O 0.8897(9) 0.2311(3) 0.5642(2) 0.0361(17) Uani 0.855(5) 1 d D . P A 1
O6A O 0.8865(7) 0.22593(17) 0.4439(3) 0.0299(13) Uani 0.855(5) 1 d D . P A 1
C66A C 0.7631(5) 0.28497(13) 0.4815(3) 0.0281(7) Uani 0.855(5) 1 d D . P A 1
S2B S 0.8719(9) 0.2470(3) 0.5002(4) 0.035(2) Uani 0.145(5) 1 d D . P A 2
F4B F 0.669(3) 0.2811(7) 0.5284(13) 0.049(6) Uani 0.145(5) 1 d D . P A 2
F5B F 0.657(3) 0.2776(9) 0.4189(12) 0.048(6) Uani 0.145(5) 1 d D . P A 2
F6B F 0.630(2) 0.2239(6) 0.4754(12) 0.048(5) Uani 0.145(5) 1 d D . P A 2
O4B O 0.927(2) 0.2864(6) 0.4942(15) 0.054(7) Uani 0.145(5) 1 d D . P A 2
O5B O 0.893(5) 0.2327(16) 0.5694(12) 0.041(11) Uani 0.145(5) 1 d D . P A 2
O6B O 0.876(4) 0.2162(8) 0.4499(16) 0.024(6) Uani 0.145(5) 1 d D . P A 2
C66B C 0.6974(15) 0.2581(6) 0.4785(11) 0.037(4) Uani 0.145(5) 1 d D . P A 2
Cl1 Cl 0.07932(15) 0.29791(5) 0.18211(9) 0.0626(4) Uani 1 1 d . . . . .
Cl2 Cl 0.34974(14) 0.32280(5) 0.20597(7) 0.0588(4) Uani 1 1 d . . . . .
C63 C 0.2172(6) 0.3005(3) 0.1507(3) 0.080(3) Uani 1 1 d . . . . .
H63A H 0.241188 0.272587 0.140025 0.096 Uiso 1 1 calc R U . . .
H63B H 0.196089 0.316052 0.107351 0.096 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6202(2) 0.04239(6) -0.00737(9) 0.0713(5) Uani 1 1 d . . . . .
Cl4 Cl 0.46208(16) 0.10853(4) 0.02126(8) 0.0588(4) Uani 1 1 d . . . . .
C64 C 0.5270(7) 0.06036(18) 0.0458(3) 0.0565(14) Uani 1 1 d . . . . .
H64A H 0.581367 0.061727 0.093302 0.068 Uiso 1 1 calc R U . . .
H64B H 0.455303 0.041048 0.045120 0.068 Uiso 1 1 calc R U . . .
Cl5A Cl 0.3306(6) 0.0505(3) 0.4710(6) 0.209(3) Uani 0.642(6) 1 d D . P B 1
Cl6A Cl 0.4705(6) 0.1235(3) 0.5239(4) 0.140(2) Uani 0.642(6) 1 d D . P B 1
C67A C 0.4537(15) 0.0824(5) 0.4606(9) 0.107(4) Uani 0.642(6) 1 d D U P B 1
H67A H 0.432308 0.093768 0.413762 0.128 Uiso 0.642(6) 1 calc R U P B 1
H67B H 0.536055 0.067049 0.467651 0.128 Uiso 0.642(6) 1 calc R U P B 1
Cl5B Cl 0.3536(11) 0.0154(5) 0.4904(10) 0.209(3) Uani 0.358(6) 1 d D . P B 2
Cl6B Cl 0.4494(12) 0.0972(5) 0.5105(8) 0.140(2) Uani 0.358(6) 1 d D . P B 2
C67B C 0.468(4) 0.0497(7) 0.475(2) 0.188(9) Uani 0.358(6) 1 d D U P B 2
H67C H 0.457368 0.052670 0.424814 0.226 Uiso 0.358(6) 1 calc R U P B 2
H67D H 0.556769 0.039234 0.494804 0.226 Uiso 0.358(6) 1 calc R U P B 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.784(3) . ?
P1 C5 1.792(3) . ?
P1 C27 1.807(3) . ?
P1 C33 1.818(3) . ?
P2 C14 1.790(3) . ?
P2 C8 1.793(3) . ?
P2 C57 1.823(3) . ?
P2 C51 1.826(3) . ?
C1 C2 1.351(5) . ?
C1 C21 1.492(4) . ?
C2 C3 1.481(4) . ?
C2 C15 1.498(5) . ?
C3 C12 1.366(5) . ?
C3 C4 1.433(4) . ?
C4 C9 1.423(4) . ?
C4 C5 1.427(4) . ?
C5 C6 1.376(5) . ?
C6 C7 1.398(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(5) . ?
C9 C10 1.432(5) . ?
C10 C11 1.375(5) . ?
C10 C13 1.477(4) . ?
C11 C12 1.401(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.355(5) . ?
C13 C39 1.497(5) . ?
C14 C45 1.490(4) . ?
C15 C20 1.368(7) . ?
C15 C16 1.400(7) . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.348(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.352(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.431(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.379(5) . ?
C21 C22 1.404(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.532(4) . ?
C27 C32 1.543(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.524(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.527(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.518(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.535(5) . ?
C33 C38 1.539(5) . ?
C33 H33 1.0000 . ?
C34 C35 1.528(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.529(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.512(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.527(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.394(5) . ?
C39 C44 1.398(5) . ?
C40 C41 1.390(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.367(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.393(5) . ?
C45 C50 1.395(5) . ?
C46 C47 1.388(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.539(5) . ?
C51 C56 1.542(5) . ?
C51 H51 1.0000 . ?
C52 C53 1.520(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.519(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.533(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.523(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.534(5) . ?
C57 C62 1.535(5) . ?
C57 H57 1.0000 . ?
C58 C59 1.531(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.495(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.520(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.543(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
S1A O1A 1.427(4) . ?
S1A O2A 1.431(4) . ?
S1A O3A 1.431(3) . ?
S1A C65A 1.829(5) . ?
F1A C65A 1.320(5) . ?
F2A C65A 1.317(5) . ?
F3A C65A 1.332(6) . ?
S2A O5A 1.432(5) . ?
S2A O4A 1.438(4) . ?
S2A O6A 1.454(5) . ?
S2A C66A 1.828(5) . ?
F4A C66A 1.331(6) . ?
F5A C66A 1.332(6) . ?
F6A C66A 1.323(6) . ?
S2B O5B 1.438(17) . ?
S2B O4B 1.442(15) . ?
S2B O6B 1.446(16) . ?
S2B C66B 1.835(16) . ?
F4B C66B 1.350(17) . ?
F5B C66B 1.337(18) . ?
F6B C66B 1.331(18) . ?
Cl1 C63 1.739(6) . ?
Cl2 C63 1.731(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
Cl3 C64 1.736(7) . ?
Cl4 C64 1.751(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
Cl5A C67A 1.731(14) . ?
Cl6A C67A 1.840(14) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
Cl5B C67B 1.749(4) . ?
Cl6B C67B 1.754(4) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C5 104.93(15) . . ?
C1 P1 C27 114.32(15) . . ?
C5 P1 C27 108.21(15) . . ?
C1 P1 C33 110.65(15) . . ?
C5 P1 C33 108.51(15) . . ?
C27 P1 C33 109.94(15) . . ?
C14 P2 C8 105.20(16) . . ?
C14 P2 C57 111.31(16) . . ?
C8 P2 C57 108.16(15) . . ?
C14 P2 C51 113.23(16) . . ?
C8 P2 C51 108.11(16) . . ?
C57 P2 C51 110.53(16) . . ?
C2 C1 C21 123.9(3) . . ?
C2 C1 P1 118.8(2) . . ?
C21 C1 P1 117.3(2) . . ?
C1 C2 C3 125.1(3) . . ?
C1 C2 C15 119.3(3) . . ?
C3 C2 C15 115.7(3) . . ?
C12 C3 C4 117.7(3) . . ?
C12 C3 C2 118.9(3) . . ?
C4 C3 C2 123.3(3) . . ?
C9 C4 C5 118.4(3) . . ?
C9 C4 C3 119.9(3) . . ?
C5 C4 C3 121.8(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 P1 119.6(2) . . ?
C4 C5 P1 118.6(2) . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 P2 119.2(3) . . ?
C9 C8 P2 119.4(2) . . ?
C4 C9 C8 118.0(3) . . ?
C4 C9 C10 119.7(3) . . ?
C8 C9 C10 122.2(3) . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 C13 118.9(3) . . ?
C9 C10 C13 123.3(3) . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C3 C12 C11 122.4(3) . . ?
C3 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C10 124.9(3) . . ?
C14 C13 C39 118.7(3) . . ?
C10 C13 C39 116.3(3) . . ?
C13 C14 C45 124.1(3) . . ?
C13 C14 P2 119.5(2) . . ?
C45 C14 P2 116.4(2) . . ?
C20 C15 C16 119.8(4) . . ?
C20 C15 C2 120.1(4) . . ?
C16 C15 C2 120.0(4) . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 118.1(5) . . ?
C15 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C26 C21 C22 119.4(3) . . ?
C26 C21 C1 121.7(3) . . ?
C22 C21 C1 118.8(3) . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.3(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C32 111.3(3) . . ?
C28 C27 P1 112.2(2) . . ?
C32 C27 P1 115.1(2) . . ?
C28 C27 H27 105.8 . . ?
C32 C27 H27 105.8 . . ?
P1 C27 H27 105.8 . . ?
C29 C28 C27 109.4(3) . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 111.8(3) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 111.8(3) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 111.5(3) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C27 108.4(3) . . ?
C31 C32 H32A 110.0 . . ?
C27 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
C27 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C38 111.1(3) . . ?
C34 C33 P1 111.8(2) . . ?
C38 C33 P1 111.5(2) . . ?
C34 C33 H33 107.4 . . ?
C38 C33 H33 107.4 . . ?
P1 C33 H33 107.4 . . ?
C35 C34 C33 109.3(3) . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 C36 111.4(3) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C35 111.8(3) . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 C38 111.4(3) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C33 109.5(3) . . ?
C37 C38 H38A 109.8 . . ?
C33 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C33 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C44 119.5(4) . . ?
C40 C39 C13 120.0(3) . . ?
C44 C39 C13 120.5(3) . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 121.3(4) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C39 119.4(4) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
C46 C45 C50 119.5(3) . . ?
C46 C45 C14 119.9(3) . . ?
C50 C45 C14 120.6(3) . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C52 C51 C56 111.8(3) . . ?
C52 C51 P2 111.1(2) . . ?
C56 C51 P2 114.5(2) . . ?
C52 C51 H51 106.3 . . ?
C56 C51 H51 106.3 . . ?
P2 C51 H51 106.3 . . ?
C53 C52 C51 110.2(3) . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 111.9(3) . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C55 110.1(3) . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C55 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C54 111.5(3) . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C51 109.5(3) . . ?
C55 C56 H56A 109.8 . . ?
C51 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
C51 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C58 C57 C62 111.2(3) . . ?
C58 C57 P2 111.4(2) . . ?
C62 C57 P2 110.2(2) . . ?
C58 C57 H57 108.0 . . ?
C62 C57 H57 108.0 . . ?
P2 C57 H57 108.0 . . ?
C59 C58 C57 110.0(3) . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C60 C59 C58 111.7(4) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
C59 C60 C61 111.8(3) . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C60 C61 C62 111.7(4) . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
C57 C62 C61 109.7(3) . . ?
C57 C62 H62A 109.7 . . ?
C61 C62 H62A 109.7 . . ?
C57 C62 H62B 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
O1A S1A O2A 114.5(2) . . ?
O1A S1A O3A 114.1(2) . . ?
O2A S1A O3A 116.1(3) . . ?
O1A S1A C65A 103.1(2) . . ?
O2A S1A C65A 103.3(2) . . ?
O3A S1A C65A 103.5(2) . . ?
F2A C65A F1A 108.2(4) . . ?
F2A C65A F3A 106.6(4) . . ?
F1A C65A F3A 105.8(4) . . ?
F2A C65A S1A 112.6(4) . . ?
F1A C65A S1A 112.0(3) . . ?
F3A C65A S1A 111.3(3) . . ?
O5A S2A O4A 115.4(5) . . ?
O5A S2A O6A 114.4(4) . . ?
O4A S2A O6A 115.8(3) . . ?
O5A S2A C66A 103.7(4) . . ?
O4A S2A C66A 102.8(2) . . ?
O6A S2A C66A 102.0(3) . . ?
F6A C66A F4A 108.3(4) . . ?
F6A C66A F5A 107.4(4) . . ?
F4A C66A F5A 106.9(4) . . ?
F6A C66A S2A 111.1(3) . . ?
F4A C66A S2A 111.4(3) . . ?
F5A C66A S2A 111.6(3) . . ?
O5B S2B O4B 114(2) . . ?
O5B S2B O6B 115(2) . . ?
O4B S2B O6B 119.1(16) . . ?
O5B S2B C66B 101.9(19) . . ?
O4B S2B C66B 102.2(13) . . ?
O6B S2B C66B 100.3(17) . . ?
F6B C66B F5B 108.2(19) . . ?
F6B C66B F4B 107.0(18) . . ?
F5B C66B F4B 109(2) . . ?
F6B C66B S2B 110.3(16) . . ?
F5B C66B S2B 113.1(17) . . ?
F4B C66B S2B 109.3(16) . . ?
Cl2 C63 Cl1 114.3(4) . . ?
Cl2 C63 H63A 108.7 . . ?
Cl1 C63 H63A 108.7 . . ?
Cl2 C63 H63B 108.7 . . ?
Cl1 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
Cl3 C64 Cl4 112.2(3) . . ?
Cl3 C64 H64A 109.2 . . ?
Cl4 C64 H64A 109.2 . . ?
Cl3 C64 H64B 109.2 . . ?
Cl4 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
Cl5A C67A Cl6A 108.0(9) . . ?
Cl5A C67A H67A 110.1 . . ?
Cl6A C67A H67A 110.1 . . ?
Cl5A C67A H67B 110.1 . . ?
Cl6A C67A H67B 110.1 . . ?
H67A C67A H67B 108.4 . . ?
Cl5B C67B Cl6B 110.2(11) . . ?
Cl5B C67B H67C 109.6 . . ?
Cl6B C67B H67C 109.6 . . ?
Cl5B C67B H67D 109.6 . . ?
Cl6B C67B H67D 109.6 . . ?
H67C C67B H67D 108.1 . . ?

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
C5 P1 C1 C2 -23.0(3) . . . . ?
C27 P1 C1 C2 -141.4(3) . . . . ?
C33 P1 C1 C2 93.8(3) . . . . ?
C5 P1 C1 C21 157.8(2) . . . . ?
C27 P1 C1 C21 39.4(3) . . . . ?
C33 P1 C1 C21 -85.4(3) . . . . ?
C21 C1 C2 C3 -176.8(3) . . . . ?
P1 C1 C2 C3 4.1(5) . . . . ?
C21 C1 C2 C15 4.0(5) . . . . ?
P1 C1 C2 C15 -175.1(3) . . . . ?
C1 C2 C3 C12 -167.4(3) . . . . ?
C15 C2 C3 C12 11.8(5) . . . . ?
C1 C2 C3 C4 15.3(5) . . . . ?
C15 C2 C3 C4 -165.5(3) . . . . ?
C12 C3 C4 C9 -6.7(5) . . . . ?
C2 C3 C4 C9 170.7(3) . . . . ?
C12 C3 C4 C5 174.1(3) . . . . ?
C2 C3 C4 C5 -8.5(5) . . . . ?
C9 C4 C5 C6 -7.7(5) . . . . ?
C3 C4 C5 C6 171.6(3) . . . . ?
C9 C4 C5 P1 165.3(2) . . . . ?
C3 C4 C5 P1 -15.4(4) . . . . ?
C1 P1 C5 C6 -158.2(3) . . . . ?
C27 P1 C5 C6 -35.8(3) . . . . ?
C33 P1 C5 C6 83.5(3) . . . . ?
C1 P1 C5 C4 28.6(3) . . . . ?
C27 P1 C5 C4 151.1(2) . . . . ?
C33 P1 C5 C4 -89.7(3) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
P1 C5 C6 C7 -172.7(3) . . . . ?
C5 C6 C7 C8 4.8(5) . . . . ?
C6 C7 C8 C9 -2.2(5) . . . . ?
C6 C7 C8 P2 -176.5(3) . . . . ?
C14 P2 C8 C7 -162.3(3) . . . . ?
C57 P2 C8 C7 78.6(3) . . . . ?
C51 P2 C8 C7 -41.1(3) . . . . ?
C14 P2 C8 C9 23.2(3) . . . . ?
C57 P2 C8 C9 -95.8(3) . . . . ?
C51 P2 C8 C9 144.5(3) . . . . ?
C5 C4 C9 C8 10.0(4) . . . . ?
C3 C4 C9 C8 -169.3(3) . . . . ?
C5 C4 C9 C10 -169.7(3) . . . . ?
C3 C4 C9 C10 11.0(5) . . . . ?
C7 C8 C9 C4 -5.3(5) . . . . ?
P2 C8 C9 C4 169.0(2) . . . . ?
C7 C8 C9 C10 174.4(3) . . . . ?
P2 C8 C9 C10 -11.2(4) . . . . ?
C4 C9 C10 C11 -8.0(5) . . . . ?
C8 C9 C10 C11 172.2(3) . . . . ?
C4 C9 C10 C13 169.5(3) . . . . ?
C8 C9 C10 C13 -10.2(5) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C13 C10 C11 C12 -176.7(3) . . . . ?
C4 C3 C12 C11 -0.4(6) . . . . ?
C2 C3 C12 C11 -177.9(3) . . . . ?
C10 C11 C12 C3 3.3(6) . . . . ?
C11 C10 C13 C14 -166.2(4) . . . . ?
C9 C10 C13 C14 16.2(5) . . . . ?
C11 C10 C13 C39 14.7(5) . . . . ?
C9 C10 C13 C39 -162.8(3) . . . . ?
C10 C13 C14 C45 -178.0(3) . . . . ?
C39 C13 C14 C45 1.0(5) . . . . ?
C10 C13 C14 P2 1.1(5) . . . . ?
C39 C13 C14 P2 -179.9(2) . . . . ?
C8 P2 C14 C13 -18.3(3) . . . . ?
C57 P2 C14 C13 98.6(3) . . . . ?
C51 P2 C14 C13 -136.1(3) . . . . ?
C8 P2 C14 C45 160.9(2) . . . . ?
C57 P2 C14 C45 -82.2(3) . . . . ?
C51 P2 C14 C45 43.1(3) . . . . ?
C1 C2 C15 C20 71.0(5) . . . . ?
C3 C2 C15 C20 -108.3(4) . . . . ?
C1 C2 C15 C16 -111.5(4) . . . . ?
C3 C2 C15 C16 69.2(5) . . . . ?
C20 C15 C16 C17 -1.1(7) . . . . ?
C2 C15 C16 C17 -178.6(4) . . . . ?
C15 C16 C17 C18 1.6(7) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C16 C15 C20 C19 0.3(7) . . . . ?
C2 C15 C20 C19 177.8(4) . . . . ?
C18 C19 C20 C15 0.0(7) . . . . ?
C2 C1 C21 C26 -116.7(4) . . . . ?
P1 C1 C21 C26 62.4(4) . . . . ?
C2 C1 C21 C22 65.7(5) . . . . ?
P1 C1 C21 C22 -115.1(3) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
C1 C21 C22 C23 177.3(4) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C22 C21 C26 C25 1.2(6) . . . . ?
C1 C21 C26 C25 -176.3(4) . . . . ?
C24 C25 C26 C21 -1.2(6) . . . . ?
C1 P1 C27 C28 55.4(3) . . . . ?
C5 P1 C27 C28 -61.1(3) . . . . ?
C33 P1 C27 C28 -179.5(2) . . . . ?
C1 P1 C27 C32 -73.2(3) . . . . ?
C5 P1 C27 C32 170.3(2) . . . . ?
C33 P1 C27 C32 51.9(3) . . . . ?
C32 C27 C28 C29 -58.6(4) . . . . ?
P1 C27 C28 C29 170.8(2) . . . . ?
C27 C28 C29 C30 54.9(4) . . . . ?
C28 C29 C30 C31 -54.0(4) . . . . ?
C29 C30 C31 C32 55.7(4) . . . . ?
C30 C31 C32 C27 -57.7(4) . . . . ?
C28 C27 C32 C31 59.8(4) . . . . ?
P1 C27 C32 C31 -171.2(2) . . . . ?
C1 P1 C33 C34 -178.6(2) . . . . ?
C5 P1 C33 C34 -64.0(3) . . . . ?
C27 P1 C33 C34 54.1(3) . . . . ?
C1 P1 C33 C38 -53.6(3) . . . . ?
C5 P1 C33 C38 61.0(3) . . . . ?
C27 P1 C33 C38 179.2(2) . . . . ?
C38 C33 C34 C35 58.5(4) . . . . ?
P1 C33 C34 C35 -176.3(3) . . . . ?
C33 C34 C35 C36 -56.1(4) . . . . ?
C34 C35 C36 C37 55.3(5) . . . . ?
C35 C36 C37 C38 -55.3(5) . . . . ?
C36 C37 C38 C33 56.4(4) . . . . ?
C34 C33 C38 C37 -58.5(4) . . . . ?
P1 C33 C38 C37 176.1(3) . . . . ?
C14 C13 C39 C40 -118.6(4) . . . . ?
C10 C13 C39 C40 60.5(5) . . . . ?
C14 C13 C39 C44 63.0(5) . . . . ?
C10 C13 C39 C44 -117.9(4) . . . . ?
C44 C39 C40 C41 -2.0(6) . . . . ?
C13 C39 C40 C41 179.5(4) . . . . ?
C39 C40 C41 C42 0.8(7) . . . . ?
C40 C41 C42 C43 0.3(7) . . . . ?
C41 C42 C43 C44 -0.2(7) . . . . ?
C42 C43 C44 C39 -1.0(7) . . . . ?
C40 C39 C44 C43 2.1(6) . . . . ?
C13 C39 C44 C43 -179.4(4) . . . . ?
C13 C14 C45 C46 64.9(5) . . . . ?
P2 C14 C45 C46 -114.2(3) . . . . ?
C13 C14 C45 C50 -117.5(4) . . . . ?
P2 C14 C45 C50 63.3(4) . . . . ?
C50 C45 C46 C47 -1.5(6) . . . . ?
C14 C45 C46 C47 176.1(4) . . . . ?
C45 C46 C47 C48 -0.6(6) . . . . ?
C46 C47 C48 C49 2.1(7) . . . . ?
C47 C48 C49 C50 -1.4(7) . . . . ?
C48 C49 C50 C45 -0.7(6) . . . . ?
C46 C45 C50 C49 2.1(6) . . . . ?
C14 C45 C50 C49 -175.5(3) . . . . ?
C14 P2 C51 C52 55.9(3) . . . . ?
C8 P2 C51 C52 -60.3(3) . . . . ?
C57 P2 C51 C52 -178.5(2) . . . . ?
C14 P2 C51 C56 -71.9(3) . . . . ?
C8 P2 C51 C56 171.9(3) . . . . ?
C57 P2 C51 C56 53.7(3) . . . . ?
C56 C51 C52 C53 -55.2(4) . . . . ?
P2 C51 C52 C53 175.5(3) . . . . ?
C51 C52 C53 C54 55.8(5) . . . . ?
C52 C53 C54 C55 -57.0(5) . . . . ?
C53 C54 C55 C56 57.9(5) . . . . ?
C54 C55 C56 C51 -57.2(4) . . . . ?
C52 C51 C56 C55 56.0(4) . . . . ?
P2 C51 C56 C55 -176.6(3) . . . . ?
C14 P2 C57 C58 -177.0(3) . . . . ?
C8 P2 C57 C58 -61.9(3) . . . . ?
C51 P2 C57 C58 56.2(3) . . . . ?
C14 P2 C57 C62 -53.1(3) . . . . ?
C8 P2 C57 C62 62.0(3) . . . . ?
C51 P2 C57 C62 -179.8(3) . . . . ?
C62 C57 C58 C59 57.2(4) . . . . ?
P2 C57 C58 C59 -179.5(3) . . . . ?
C57 C58 C59 C60 -56.8(5) . . . . ?
C58 C59 C60 C61 56.0(5) . . . . ?
C59 C60 C61 C62 -55.2(5) . . . . ?
C58 C57 C62 C61 -56.2(4) . . . . ?
P2 C57 C62 C61 179.7(3) . . . . ?
C60 C61 C62 C57 54.7(5) . . . . ?
O1A S1A C65A F2A 179.9(3) . . . . ?
O2A S1A C65A F2A 60.5(4) . . . . ?
O3A S1A C65A F2A -60.9(4) . . . . ?
O1A S1A C65A F1A 57.7(4) . . . . ?
O2A S1A C65A F1A -61.8(4) . . . . ?
O3A S1A C65A F1A 176.8(4) . . . . ?
O1A S1A C65A F3A -60.4(4) . . . . ?
O2A S1A C65A F3A -179.9(4) . . . . ?
O3A S1A C65A F3A 58.7(4) . . . . ?
O5A S2A C66A F6A 62.5(5) . . . . ?
O4A S2A C66A F6A -176.9(4) . . . . ?
O6A S2A C66A F6A -56.6(5) . . . . ?
O5A S2A C66A F4A -58.3(5) . . . . ?
O4A S2A C66A F4A 62.2(4) . . . . ?
O6A S2A C66A F4A -177.5(5) . . . . ?
O5A S2A C66A F5A -177.7(5) . . . . ?
O4A S2A C66A F5A -57.2(4) . . . . ?
O6A S2A C66A F5A 63.2(5) . . . . ?
O5B S2B C66B F6B -68(3) . . . . ?
O4B S2B C66B F6B 174.2(18) . . . . ?
O6B S2B C66B F6B 51(2) . . . . ?
O5B S2B C66B F5B 171(3) . . . . ?
O4B S2B C66B F5B 53(2) . . . . ?
O6B S2B C66B F5B -70(2) . . . . ?
O5B S2B C66B F4B 50(3) . . . . ?
O4B S2B C66B F4B -68(2) . . . . ?
O6B S2B C66B F4B 169(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


