# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_sbpf3q
_database_code_depnum_ccdc_archive 'CCDC 1483464'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H Cl7 F15 O2 Sb'
_chemical_formula_weight         988.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.364(2)
_cell_length_b                   19.222(4)
_cell_length_c                   15.466(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.941(3)
_cell_angle_gamma                90.00
_cell_volume                     2990.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9574
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.87

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75176
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         29.13
_reflns_number_total             8057
_reflns_number_gt                6789
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0194P)²+2.7061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8057
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 1.719260(13) 0.836168(7) -0.738414(9) 0.01772(4) Uani 1 1 d . . .
O1 O 1.89750(14) 0.88327(9) -0.72957(10) 0.0233(3) Uani 1 1 d . . .
O2 O 1.78790(14) 0.83551(8) -0.60631(10) 0.0219(3) Uani 1 1 d . . .
C11 C 1.5819(2) 0.75928(11) -0.71439(13) 0.0191(4) Uani 1 1 d . . .
F12 F 1.76670(12) 0.68436(7) -0.67583(9) 0.0289(3) Uani 1 1 d . . .
C12 C 1.6347(2) 0.69441(12) -0.68738(14) 0.0208(4) Uani 1 1 d . . .
F13 F 1.61219(14) 0.57700(7) -0.64721(10) 0.0333(3) Uani 1 1 d . . .
C13 C 1.5579(2) 0.63898(12) -0.67289(14) 0.0230(4) Uani 1 1 d . . .
F14 F 1.34510(14) 0.59605(7) -0.67228(10) 0.0319(3) Uani 1 1 d . . .
C14 C 1.4219(2) 0.64858(12) -0.68563(14) 0.0229(4) Uani 1 1 d . . .
F15 F 1.23438(12) 0.72108(8) -0.72799(10) 0.0318(3) Uani 1 1 d . . .
C15 C 1.3661(2) 0.71251(12) -0.71359(14) 0.0221(4) Uani 1 1 d . . .
F16 F 1.38672(13) 0.82764(7) -0.75643(9) 0.0270(3) Uani 1 1 d . . .
C16 C 1.4456(2) 0.76667(11) -0.72785(14) 0.0202(4) Uani 1 1 d . . .
C21 C 1.7541(2) 0.78332(11) -0.85139(14) 0.0198(4) Uani 1 1 d . . .
F22 F 1.54190(13) 0.81634(7) -0.93468(9) 0.0299(3) Uani 1 1 d . . .
C22 C 1.6575(2) 0.78326(11) -0.93080(14) 0.0222(4) Uani 1 1 d . . .
F23 F 1.58305(17) 0.75246(8) -1.08244(9) 0.0404(4) Uani 1 1 d . . .
C23 C 1.6771(3) 0.75038(12) -1.00623(15) 0.0284(5) Uani 1 1 d . . .
C24 C 1.7939(3) 0.71497(12) -1.00105(17) 0.0321(6) Uani 1 1 d . . .
F24 F 1.81450(19) 0.68232(8) -1.07336(10) 0.0464(4) Uani 1 1 d . . .
F25 F 2.00086(17) 0.67471(8) -0.91774(12) 0.0470(4) Uani 1 1 d . . .
C25 C 1.8904(3) 0.71152(12) -0.92230(18) 0.0307(5) Uani 1 1 d . . .
F26 F 1.96468(14) 0.74307(8) -0.77229(10) 0.0371(3) Uani 1 1 d . . .
C26 C 1.8698(2) 0.74637(12) -0.84831(16) 0.0257(5) Uani 1 1 d . . .
C31 C 1.6130(2) 0.92938(11) -0.77393(14) 0.0201(4) Uani 1 1 d . . .
F32 F 1.52915(14) 0.92477(7) -0.64458(9) 0.0291(3) Uani 1 1 d . . .
C32 C 1.5420(2) 0.95900(12) -0.71817(15) 0.0234(4) Uani 1 1 d . . .
F33 F 1.41653(15) 1.05219(8) -0.68072(11) 0.0395(4) Uani 1 1 d . . .
C33 C 1.4834(2) 1.02395(12) -0.73567(17) 0.0271(5) Uani 1 1 d . . .
F34 F 1.43663(16) 1.12082(8) -0.83033(12) 0.0444(4) Uani 1 1 d . . .
C34 C 1.4942(2) 1.05898(12) -0.81132(18) 0.0292(5) Uani 1 1 d . . .
F35 F 1.57264(15) 1.06485(7) -0.94208(10) 0.0352(3) Uani 1 1 d . . .
C35 C 1.5642(2) 1.03059(12) -0.86848(16) 0.0259(5) Uani 1 1 d . . .
F36 F 1.69468(13) 0.94045(7) -0.90333(9) 0.0276(3) Uani 1 1 d . . .
C36 C 1.6242(2) 0.96628(12) -0.84849(15) 0.0222(4) Uani 1 1 d . . .
C41 C 1.9616(2) 0.89713(11) -0.64481(14) 0.0195(4) Uani 1 1 d . . .
C42 C 1.90332(19) 0.87155(11) -0.57833(14) 0.0185(4) Uani 1 1 d . . .
C43 C 1.9635(2) 0.88152(11) -0.48928(14) 0.0192(4) Uani 1 1 d . . .
C44 C 2.0847(2) 0.91743(11) -0.46545(14) 0.0204(4) Uani 1 1 d . . .
C45 C 2.1429(2) 0.94331(11) -0.53129(14) 0.0207(4) Uani 1 1 d . . .
C46 C 2.0803(2) 0.93347(11) -0.62128(14) 0.0205(4) Uani 1 1 d . . .
Cl3 Cl 1.88919(6) 0.84790(3) -0.41024(4) 0.03046(13) Uani 1 1 d . . .
Cl3S Cl 1.46855(6) 0.60058(4) -0.45745(5) 0.04240(16) Uani 1 1 d . . .
Cl4 Cl 2.16313(6) 0.92776(3) -0.35405(4) 0.02953(12) Uani 1 1 d . . .
Cl5 Cl 2.29283(5) 0.98660(3) -0.50244(4) 0.03042(13) Uani 1 1 d . . .
Cl6 Cl 2.14774(6) 0.96520(3) -0.70469(4) 0.03147(13) Uani 1 1 d . . .
C1S C 1.6332(2) 0.62315(13) -0.40578(16) 0.0288(5) Uani 1 1 d . . .
H1S H 1.6387 0.6331 -0.3415 0.035 Uiso 1 1 calc R . .
Cl1S Cl 1.68159(8) 0.69857(4) -0.45475(5) 0.04274(16) Uani 1 1 d . . .
Cl2S Cl 1.74102(7) 0.55384(4) -0.41222(5) 0.04091(15) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O2 1.9951(15) . ?
Sb1 O1 2.0321(15) . ?
Sb1 C31 2.106(2) . ?
Sb1 C21 2.126(2) . ?
Sb1 C11 2.145(2) . ?
O1 C41 1.346(2) . ?
O2 C42 1.360(2) . ?
C11 C16 1.385(3) . ?
C11 C12 1.385(3) . ?
F12 C12 1.350(2) . ?
C12 C13 1.380(3) . ?
F13 C13 1.337(3) . ?
C13 C14 1.388(3) . ?
F14 C14 1.332(2) . ?
C14 C15 1.383(3) . ?
F15 C15 1.339(2) . ?
C15 C16 1.379(3) . ?
F16 C16 1.346(2) . ?
C21 C26 1.385(3) . ?
C21 C22 1.385(3) . ?
F22 C22 1.345(3) . ?
C22 C23 1.384(3) . ?
F23 C23 1.337(3) . ?
C23 C24 1.374(4) . ?
C24 F24 1.344(3) . ?
C24 C25 1.379(4) . ?
F25 C25 1.333(3) . ?
C25 C26 1.386(3) . ?
F26 C26 1.340(3) . ?
C31 C36 1.382(3) . ?
C31 C32 1.383(3) . ?
F32 C32 1.349(3) . ?
C32 C33 1.386(3) . ?
F33 C33 1.334(3) . ?
C33 C34 1.378(4) . ?
F34 C34 1.331(3) . ?
C34 C35 1.384(3) . ?
F35 C35 1.336(3) . ?
C35 C36 1.385(3) . ?
F36 C36 1.341(2) . ?
C41 C46 1.385(3) . ?
C41 C42 1.401(3) . ?
C42 C43 1.382(3) . ?
C43 C44 1.402(3) . ?
C43 Cl3 1.720(2) . ?
C44 C45 1.394(3) . ?
C44 Cl4 1.730(2) . ?
C45 C46 1.399(3) . ?
C45 Cl5 1.724(2) . ?
C46 Cl6 1.720(2) . ?
Cl3S C1S 1.755(3) . ?
C1S Cl2S 1.757(3) . ?
C1S Cl1S 1.763(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sb1 O1 80.78(6) . . ?
O2 Sb1 C31 107.91(7) . . ?
O1 Sb1 C31 92.78(7) . . ?
O2 Sb1 C21 138.53(7) . . ?
O1 Sb1 C21 86.35(7) . . ?
C31 Sb1 C21 111.97(8) . . ?
O2 Sb1 C11 84.60(7) . . ?
O1 Sb1 C11 157.75(7) . . ?
C31 Sb1 C11 107.70(8) . . ?
C21 Sb1 C11 93.70(8) . . ?
C41 O1 Sb1 112.40(12) . . ?
C42 O2 Sb1 113.07(12) . . ?
C16 C11 C12 116.87(19) . . ?
C16 C11 Sb1 126.77(16) . . ?
C12 C11 Sb1 116.25(15) . . ?
F12 C12 C13 118.3(2) . . ?
F12 C12 C11 118.84(19) . . ?
C13 C12 C11 122.9(2) . . ?
F13 C13 C12 121.2(2) . . ?
F13 C13 C14 120.1(2) . . ?
C12 C13 C14 118.7(2) . . ?
F14 C14 C15 120.1(2) . . ?
F14 C14 C13 120.1(2) . . ?
C15 C14 C13 119.8(2) . . ?
F15 C15 C16 120.4(2) . . ?
F15 C15 C14 119.6(2) . . ?
C16 C15 C14 120.0(2) . . ?
F16 C16 C15 117.95(19) . . ?
F16 C16 C11 120.28(19) . . ?
C15 C16 C11 121.8(2) . . ?
C26 C21 C22 117.7(2) . . ?
C26 C21 Sb1 122.29(16) . . ?
C22 C21 Sb1 119.94(16) . . ?
F22 C22 C23 119.2(2) . . ?
F22 C22 C21 119.04(19) . . ?
C23 C22 C21 121.7(2) . . ?
F23 C23 C24 120.7(2) . . ?
F23 C23 C22 120.4(2) . . ?
C24 C23 C22 118.9(2) . . ?
F24 C24 C23 119.8(2) . . ?
F24 C24 C25 119.1(2) . . ?
C23 C24 C25 121.1(2) . . ?
F25 C25 C24 120.2(2) . . ?
F25 C25 C26 120.9(2) . . ?
C24 C25 C26 118.9(2) . . ?
F26 C26 C21 120.0(2) . . ?
F26 C26 C25 118.4(2) . . ?
C21 C26 C25 121.6(2) . . ?
C36 C31 C32 118.2(2) . . ?
C36 C31 Sb1 120.66(16) . . ?
C32 C31 Sb1 120.72(16) . . ?
F32 C32 C31 120.0(2) . . ?
F32 C32 C33 118.4(2) . . ?
C31 C32 C33 121.5(2) . . ?
F33 C33 C34 120.2(2) . . ?
F33 C33 C32 120.8(2) . . ?
C34 C33 C32 119.0(2) . . ?
F34 C34 C33 120.0(2) . . ?
F34 C34 C35 119.2(2) . . ?
C33 C34 C35 120.8(2) . . ?
F35 C35 C34 120.1(2) . . ?
F35 C35 C36 120.8(2) . . ?
C34 C35 C36 119.1(2) . . ?
F36 C36 C31 120.4(2) . . ?
F36 C36 C35 118.2(2) . . ?
C31 C36 C35 121.4(2) . . ?
O1 C41 C46 123.67(19) . . ?
O1 C41 C42 116.53(18) . . ?
C46 C41 C42 119.79(19) . . ?
O2 C42 C43 122.61(18) . . ?
O2 C42 C41 116.56(18) . . ?
C43 C42 C41 120.81(19) . . ?
C42 C43 C44 119.38(19) . . ?
C42 C43 Cl3 119.00(16) . . ?
C44 C43 Cl3 121.61(16) . . ?
C45 C44 C43 120.10(19) . . ?
C45 C44 Cl4 120.26(16) . . ?
C43 C44 Cl4 119.63(16) . . ?
C44 C45 C46 119.97(19) . . ?
C44 C45 Cl5 120.32(16) . . ?
C46 C45 Cl5 119.71(16) . . ?
C41 C46 C45 119.94(19) . . ?
C41 C46 Cl6 118.52(16) . . ?
C45 C46 Cl6 121.54(16) . . ?
Cl3S C1S Cl2S 110.40(14) . . ?
Cl3S C1S Cl1S 110.70(14) . . ?
Cl2S C1S Cl1S 110.39(13) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_dt3_114_SbPf3QOPEt3
_database_code_depnum_ccdc_archive 'CCDC 1483465'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30.25 H15.50 Cl4.50 F15 O3 P Sb'
_chemical_formula_weight         1024.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.0997(6)
_cell_length_b                   17.0938(11)
_cell_length_c                   22.0155(14)
_cell_angle_alpha                69.649(2)
_cell_angle_beta                 78.072(2)
_cell_angle_gamma                89.884(2)
_cell_volume                     3476.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_F_000             1994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.301
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90665
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.274
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17229
_reflns_number_gt                14697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+8.0097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17229
_refine_ls_number_parameters     1057
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.64034(2) 0.20815(2) 0.28107(2) 0.01455(5) Uani 1 1 d . . . . .
P1 P 0.42738(9) 0.15089(5) 0.19708(4) 0.02091(18) Uani 1 1 d . . . . .
O1 O 0.4742(2) 0.19171(15) 0.24129(12) 0.0203(5) Uani 1 1 d . . . . .
C11 C 0.8242(3) 0.2333(2) 0.31061(16) 0.0165(6) Uani 1 1 d . . . . .
F12 F 0.8510(2) 0.09032(12) 0.36708(11) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.8977(3) 0.1707(2) 0.34477(16) 0.0197(6) Uani 1 1 d . . . . .
F13 F 1.0888(2) 0.12334(14) 0.38957(12) 0.0354(5) Uani 1 1 d . . . . .
C13 C 1.0212(3) 0.1864(2) 0.35779(18) 0.0241(7) Uani 1 1 d . . . . .
F14 F 1.1955(2) 0.28534(14) 0.34660(12) 0.0320(5) Uani 1 1 d . . . . .
C14 C 1.0750(3) 0.2677(2) 0.33613(17) 0.0230(7) Uani 1 1 d . . . . .
F15 F 1.0591(2) 0.41073(13) 0.28143(11) 0.0295(5) Uani 1 1 d . . . . .
C15 C 1.0063(3) 0.3315(2) 0.30229(17) 0.0205(7) Uani 1 1 d . . . . .
F16 F 0.8198(2) 0.37999(12) 0.25882(11) 0.0265(4) Uani 1 1 d . . . . .
C16 C 0.8825(3) 0.3138(2) 0.29030(17) 0.0192(6) Uani 1 1 d . . . . .
C21 C 0.5357(3) 0.30702(19) 0.30409(16) 0.0171(6) Uani 1 1 d . . . . .
F22 F 0.5849(2) 0.25562(12) 0.41035(9) 0.0230(4) Uani 1 1 d . . . . .
C22 C 0.5319(3) 0.3140(2) 0.36530(17) 0.0200(6) Uani 1 1 d . . . . .
F23 F 0.4755(2) 0.38400(15) 0.44163(11) 0.0367(5) Uani 1 1 d . . . . .
C23 C 0.4755(4) 0.3792(2) 0.38236(18) 0.0247(7) Uani 1 1 d . . . . .
F24 F 0.3654(3) 0.50387(15) 0.35239(13) 0.0431(6) Uani 1 1 d . . . . .
C24 C 0.4192(4) 0.4399(2) 0.3374(2) 0.0284(8) Uani 1 1 d . . . . .
F25 F 0.3579(2) 0.49070(14) 0.23450(12) 0.0352(5) Uani 1 1 d . . . . .
C25 C 0.4184(3) 0.4337(2) 0.27690(18) 0.0247(7) Uani 1 1 d . . . . .
F26 F 0.4716(2) 0.36781(13) 0.20061(10) 0.0265(4) Uani 1 1 d . . . . .
C26 C 0.4759(3) 0.3686(2) 0.26063(17) 0.0203(7) Uani 1 1 d . . . . .
C31 C 0.5461(3) 0.0936(2) 0.36149(15) 0.0168(6) Uani 1 1 d . . . . .
F32 F 0.7043(2) -0.00154(12) 0.33639(10) 0.0238(4) Uani 1 1 d . . . . .
C32 C 0.5915(3) 0.0139(2) 0.37301(16) 0.0189(6) Uani 1 1 d . . . . .
F33 F 0.5712(2) -0.13142(12) 0.43363(11) 0.0285(5) Uani 1 1 d . . . . .
C33 C 0.5207(4) -0.0564(2) 0.42307(17) 0.0208(7) Uani 1 1 d . . . . .
F34 F 0.3294(2) -0.11755(13) 0.50882(10) 0.0306(5) Uani 1 1 d . . . . .
C34 C 0.3990(3) -0.0499(2) 0.46219(16) 0.0219(7) Uani 1 1 d . . . . .
F35 F 0.2332(2) 0.03538(13) 0.48992(11) 0.0292(5) Uani 1 1 d . . . . .
C35 C 0.3499(3) 0.0279(2) 0.45187(16) 0.0207(7) Uani 1 1 d . . . . .
F36 F 0.36714(19) 0.16982(12) 0.39464(10) 0.0252(4) Uani 1 1 d . . . . .
C36 C 0.4226(3) 0.0969(2) 0.40231(16) 0.0182(6) Uani 1 1 d . . . . .
O41 O 0.7407(2) 0.13623(14) 0.23278(11) 0.0193(5) Uani 1 1 d . . . . .
C41 C 0.8301(3) 0.1832(2) 0.17760(15) 0.0175(6) Uani 1 1 d . . . . .
O42 O 0.7157(2) 0.29729(14) 0.19007(11) 0.0197(5) Uani 1 1 d . . . . .
C42 C 0.8162(3) 0.2699(2) 0.15449(16) 0.0195(6) Uani 1 1 d . . . . .
Cl43 Cl 0.88398(13) 0.42718(6) 0.07087(6) 0.0487(3) Uani 1 1 d . . . . .
C43 C 0.9030(4) 0.3218(2) 0.09733(18) 0.0270(8) Uani 1 1 d . . . . .
Cl44 Cl 1.10989(13) 0.35145(7) -0.00992(5) 0.0495(3) Uani 1 1 d . . . . .
C44 C 1.0028(4) 0.2871(2) 0.06202(17) 0.0287(8) Uani 1 1 d . . . . .
Cl45 Cl 1.14138(10) 0.15921(6) 0.04255(5) 0.0357(2) Uani 1 1 d . . . . .
C45 C 1.0169(4) 0.2018(2) 0.08517(17) 0.0240(7) Uani 1 1 d . . . . .
Cl46 Cl 0.95200(9) 0.04482(5) 0.17654(5) 0.02810(18) Uani 1 1 d . . . . .
C46 C 0.9318(3) 0.1498(2) 0.14390(16) 0.0204(7) Uani 1 1 d . . . . .
C51 C 0.4416(4) 0.0404(2) 0.22635(19) 0.0265(7) Uani 1 1 d . . . . .
H51A H 0.5388 0.0301 0.2234 0.032 Uiso 1 1 calc R U . . .
H51B H 0.3951 0.0168 0.2738 0.032 Uiso 1 1 calc R U . . .
C52 C 0.3828(4) -0.0068(2) 0.1890(2) 0.0320(8) Uani 1 1 d . . . . .
H52A H 0.2845 -0.0021 0.1954 0.048 Uiso 1 1 calc R U . . .
H52B H 0.4011 -0.0659 0.2061 0.048 Uiso 1 1 calc R U . . .
H52C H 0.4250 0.0175 0.1415 0.048 Uiso 1 1 calc R U . . .
C53 C 0.2495(4) 0.1672(3) 0.2012(2) 0.0369(10) Uani 1 1 d . . . . .
H53A H 0.2172 0.1410 0.1727 0.044 Uiso 1 1 calc R U . . .
H53B H 0.1992 0.1374 0.2474 0.044 Uiso 1 1 calc R U . . .
C54 C 0.2133(4) 0.2571(3) 0.1804(2) 0.0388(10) Uani 1 1 d . . . . .
H54A H 0.2505 0.2854 0.2057 0.058 Uiso 1 1 calc R U . . .
H54B H 0.1143 0.2587 0.1891 0.058 Uiso 1 1 calc R U . . .
H54C H 0.2515 0.2857 0.1329 0.058 Uiso 1 1 calc R U . . .
C55 C 0.5278(6) 0.1918(3) 0.1139(2) 0.0464(12) Uani 1 1 d . . . . .
H55A H 0.6175 0.1683 0.1138 0.056 Uiso 1 1 calc R U . . .
H55B H 0.4836 0.1713 0.0855 0.056 Uiso 1 1 calc R U . . .
C56 C 0.5503(6) 0.2863(3) 0.0826(2) 0.0504(12) Uani 1 1 d . . . . .
H56A H 0.4672 0.3096 0.0699 0.076 Uiso 1 1 calc R U . . .
H56B H 0.6245 0.3016 0.0431 0.076 Uiso 1 1 calc R U . . .
H56C H 0.5739 0.3089 0.1146 0.076 Uiso 1 1 calc R U . . .
Sb2 Sb 0.82065(2) 0.71678(2) 0.30027(2) 0.01654(6) Uani 1 1 d . . . . .
P2 P 1.11611(10) 0.72192(6) 0.18362(5) 0.0267(2) Uani 1 1 d . . . . .
O2 O 1.0214(2) 0.72720(16) 0.24463(11) 0.0230(5) Uani 1 1 d . . . . .
C211 C 0.6082(3) 0.7173(2) 0.35056(16) 0.0177(6) Uani 1 1 d . . . . .
F212 F 0.5919(2) 0.86145(13) 0.28875(11) 0.0334(5) Uani 1 1 d . . . . .
C212 C 0.5366(3) 0.7881(2) 0.33513(17) 0.0215(7) Uani 1 1 d . . . . .
F213 F 0.3400(2) 0.86057(14) 0.35123(12) 0.0355(5) Uani 1 1 d . . . . .
C213 C 0.4043(3) 0.7898(2) 0.36767(18) 0.0229(7) Uani 1 1 d . . . . .
F214 F 0.2123(2) 0.72176(15) 0.45053(11) 0.0311(5) Uani 1 1 d . . . . .
C214 C 0.3391(3) 0.7195(2) 0.41841(17) 0.0228(7) Uani 1 1 d . . . . .
F215 F 0.3456(2) 0.57951(13) 0.48518(11) 0.0304(5) Uani 1 1 d . . . . .
C215 C 0.4061(3) 0.6481(2) 0.43571(17) 0.0226(7) Uani 1 1 d . . . . .
F216 F 0.5992(2) 0.57814(13) 0.42550(11) 0.0297(5) Uani 1 1 d . . . . .
C216 C 0.5384(3) 0.6484(2) 0.40262(17) 0.0203(7) Uani 1 1 d . . . . .
C221 C 0.8968(3) 0.7942(2) 0.34575(16) 0.0179(6) Uani 1 1 d . . . . .
F222 F 0.7721(2) 0.70352(12) 0.44961(9) 0.0240(4) Uani 1 1 d . . . . .
C222 C 0.8558(3) 0.7728(2) 0.41396(16) 0.0190(6) Uani 1 1 d . . . . .
F223 F 0.8598(2) 0.79256(14) 0.51422(10) 0.0291(5) Uani 1 1 d . . . . .
C223 C 0.9003(3) 0.8168(2) 0.44846(16) 0.0211(7) Uani 1 1 d . . . . .
F224 F 1.0377(2) 0.92922(14) 0.44631(12) 0.0336(5) Uani 1 1 d . . . . .
C224 C 0.9911(4) 0.8861(2) 0.41425(18) 0.0232(7) Uani 1 1 d . . . . .
F225 F 1.1223(2) 0.97685(13) 0.31318(11) 0.0320(5) Uani 1 1 d . . . . .
C225 C 1.0338(3) 0.9095(2) 0.34633(18) 0.0234(7) Uani 1 1 d . . . . .
F226 F 1.0388(2) 0.88828(12) 0.24735(10) 0.0248(4) Uani 1 1 d . . . . .
C226 C 0.9879(3) 0.8636(2) 0.31323(16) 0.0192(6) Uani 1 1 d . . . . .
C231 C 0.8786(3) 0.5955(2) 0.35625(16) 0.0191(6) Uani 1 1 d . . . . .
F232 F 1.0593(2) 0.65922(13) 0.38106(10) 0.0252(4) Uani 1 1 d . . . . .
C232 C 0.9905(3) 0.5896(2) 0.38448(16) 0.0209(7) Uani 1 1 d . . . . .
F233 F 1.1451(2) 0.51319(15) 0.44477(11) 0.0316(5) Uani 1 1 d . . . . .
C233 C 1.0379(3) 0.5146(2) 0.41722(16) 0.0234(7) Uani 1 1 d . . . . .
F234 F 1.0197(2) 0.36787(14) 0.45364(12) 0.0378(6) Uani 1 1 d . . . . .
C234 C 0.9739(4) 0.4411(2) 0.42244(18) 0.0260(7) Uani 1 1 d . . . . .
F235 F 0.7964(2) 0.37237(13) 0.40218(11) 0.0315(5) Uani 1 1 d . . . . .
C235 C 0.8620(4) 0.4438(2) 0.39578(17) 0.0239(7) Uani 1 1 d . . . . .
F236 F 0.7082(2) 0.51593(13) 0.33751(10) 0.0273(5) Uani 1 1 d . . . . .
C236 C 0.8168(3) 0.5195(2) 0.36297(16) 0.0213(7) Uani 1 1 d . . . . .
O241 O 0.7703(2) 0.66041(15) 0.24015(11) 0.0230(5) Uani 1 1 d . . . . .
C241 C 0.7209(3) 0.7138(2) 0.19095(16) 0.0215(7) Uani 1 1 d . . . . .
O242 O 0.8035(2) 0.81927(15) 0.22104(11) 0.0210(5) Uani 1 1 d . . . . .
C242 C 0.7384(3) 0.7992(2) 0.18115(16) 0.0217(7) Uani 1 1 d . . . . .
C243 C 0.6895(3) 0.8573(2) 0.13067(17) 0.0249(7) Uani 1 1 d . . . . .
C244 C 0.6237(4) 0.8308(3) 0.09070(17) 0.0283(8) Uani 1 1 d . . . . .
C245 C 0.6090(4) 0.7467(3) 0.09985(17) 0.0308(9) Uani 1 1 d . . . . .
C246 C 0.6606(4) 0.6877(2) 0.14961(17) 0.0271(8) Uani 1 1 d . . . . .
Cl23 Cl 0.71907(10) 0.96242(6) 0.11669(5) 0.0327(2) Uani 1 1 d . . . . .
Cl24 Cl 0.55946(10) 0.90456(8) 0.02930(5) 0.0405(3) Uani 1 1 d . . . . .
Cl25 Cl 0.52919(11) 0.71417(8) 0.05019(5) 0.0439(3) Uani 1 1 d . . . . .
Cl26 Cl 0.65135(11) 0.58309(7) 0.16099(5) 0.0376(2) Uani 1 1 d . . . . .
C251 C 1.2762(7) 0.7551(6) 0.1790(4) 0.045(2) Uani 0.567(6) 1 d . U P A 1
H25A H 1.3371 0.7472 0.1404 0.054 Uiso 0.567(6) 1 calc R U P A 1
H25B H 1.2800 0.8157 0.1715 0.054 Uiso 0.567(6) 1 calc R U P A 1
C253 C 1.0614(7) 0.7838(5) 0.1071(3) 0.0333(17) Uani 0.567(6) 1 d . U P A 1
H25C H 1.1156 0.7711 0.0692 0.040 Uiso 0.567(6) 1 calc R U P A 1
H25D H 0.9650 0.7673 0.1117 0.040 Uiso 0.567(6) 1 calc R U P A 1
C255 C 1.0989(13) 0.6128(6) 0.1887(5) 0.065(3) Uani 0.567(6) 1 d . U P A 1
H25E H 1.1286 0.5779 0.2292 0.078 Uiso 0.567(6) 1 calc R U P A 1
H25F H 1.0008 0.5977 0.1962 0.078 Uiso 0.567(6) 1 calc R U P A 1
C252 C 1.331(2) 0.7056(15) 0.2459(11) 0.046(5) Uani 0.567(6) 1 d . U P A 1
H25G H 1.2688 0.7111 0.2845 0.069 Uiso 0.567(6) 1 calc R U P A 1
H25H H 1.4216 0.7297 0.2419 0.069 Uiso 0.567(6) 1 calc R U P A 1
H25I H 1.3351 0.6463 0.2515 0.069 Uiso 0.567(6) 1 calc R U P A 1
C254 C 1.079(4) 0.8815(16) 0.092(2) 0.060(4) Uani 0.567(6) 1 d . U P A 1
H25J H 1.0175 0.8953 0.1271 0.090 Uiso 0.567(6) 1 calc R U P A 1
H25K H 1.0563 0.9120 0.0491 0.090 Uiso 0.567(6) 1 calc R U P A 1
H25L H 1.1727 0.8975 0.0906 0.090 Uiso 0.567(6) 1 calc R U P A 1
C256 C 1.1666(12) 0.5872(7) 0.1358(6) 0.068(3) Uani 0.567(6) 1 d . U P A 1
H25M H 1.1404 0.6208 0.0946 0.102 Uiso 0.567(6) 1 calc R U P A 1
H25N H 1.1409 0.5279 0.1463 0.102 Uiso 0.567(6) 1 calc R U P A 1
H25O H 1.2650 0.5952 0.1303 0.102 Uiso 0.567(6) 1 calc R U P A 1
C261 C 1.2648(9) 0.6676(6) 0.2163(5) 0.034(2) Uani 0.433(6) 1 d . U P A 2
H26A H 1.2307 0.6134 0.2522 0.041 Uiso 0.433(6) 1 calc R U P A 2
H26B H 1.3276 0.6559 0.1801 0.041 Uiso 0.433(6) 1 calc R U P A 2
C263 C 1.1960(10) 0.8260(7) 0.1297(5) 0.044(3) Uani 0.433(6) 1 d . U P A 2
H26C H 1.2175 0.8584 0.1565 0.052 Uiso 0.433(6) 1 calc R U P A 2
H26D H 1.2807 0.8215 0.0995 0.052 Uiso 0.433(6) 1 calc R U P A 2
C265 C 1.0631(11) 0.6721(7) 0.1381(5) 0.040(2) Uani 0.433(6) 1 d . U P A 2
H26E H 0.9815 0.6984 0.1243 0.048 Uiso 0.433(6) 1 calc R U P A 2
H26F H 1.1345 0.6834 0.0972 0.048 Uiso 0.433(6) 1 calc R U P A 2
C262 C 1.339(3) 0.718(2) 0.2422(14) 0.050(7) Uani 0.433(6) 1 d . U P A 2
H26G H 1.3801 0.7697 0.2059 0.075 Uiso 0.433(6) 1 calc R U P A 2
H26H H 1.4108 0.6863 0.2612 0.075 Uiso 0.433(6) 1 calc R U P A 2
H26I H 1.2765 0.7323 0.2765 0.075 Uiso 0.433(6) 1 calc R U P A 2
C264 C 1.093(5) 0.867(2) 0.091(3) 0.060(4) Uani 0.433(6) 1 d . U P A 2
H26J H 1.1093 0.8568 0.0492 0.090 Uiso 0.433(6) 1 calc R U P A 2
H26K H 1.1000 0.9272 0.0822 0.090 Uiso 0.433(6) 1 calc R U P A 2
H26L H 1.0017 0.8432 0.1172 0.090 Uiso 0.433(6) 1 calc R U P A 2
C266 C 1.0301(10) 0.5825(6) 0.1671(6) 0.039(2) Uani 0.433(6) 1 d . U P A 2
H26M H 1.1033 0.5554 0.1878 0.059 Uiso 0.433(6) 1 calc R U P A 2
H26N H 1.0196 0.5611 0.1322 0.059 Uiso 0.433(6) 1 calc R U P A 2
H26O H 0.9451 0.5704 0.2007 0.059 Uiso 0.433(6) 1 calc R U P A 2
C1S C 0.549(3) 0.5012(11) 0.0325(10) 0.133(5) Uani 0.5 1 d . U P B -1
H1S1 H 0.5775 0.5543 0.0364 0.160 Uiso 0.5 1 calc R U P B -1
H1S2 H 0.5848 0.4548 0.0647 0.160 Uiso 0.5 1 calc R U P B -1
Cl1S Cl 0.6140(13) 0.5033(3) -0.0455(4) 0.149(3) Uani 0.5 1 d . U P B -1
Cl2S Cl 0.361(2) 0.4872(12) 0.0534(9) 0.324(9) Uani 0.5 1 d . U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O41 2.032(2) . ?
Sb1 O42 2.041(2) . ?
Sb1 O1 2.107(2) . ?
Sb1 C21 2.144(3) . ?
Sb1 C11 2.181(3) . ?
Sb1 C31 2.185(3) . ?
P1 O1 1.524(2) . ?
P1 C51 1.788(4) . ?
P1 C55 1.793(4) . ?
P1 C53 1.806(4) . ?
C11 C16 1.381(4) . ?
C11 C12 1.389(4) . ?
F12 C12 1.337(4) . ?
C12 C13 1.383(5) . ?
F13 C13 1.337(4) . ?
C13 C14 1.375(5) . ?
F14 C14 1.338(4) . ?
C14 C15 1.368(5) . ?
F15 C15 1.341(4) . ?
C15 C16 1.385(5) . ?
F16 C16 1.340(4) . ?
C21 C22 1.387(5) . ?
C21 C26 1.387(4) . ?
F22 C22 1.340(4) . ?
C22 C23 1.380(5) . ?
F23 C23 1.336(4) . ?
C23 C24 1.376(5) . ?
F24 C24 1.332(4) . ?
C24 C25 1.375(6) . ?
F25 C25 1.340(4) . ?
C25 C26 1.376(5) . ?
F26 C26 1.336(4) . ?
C31 C32 1.391(4) . ?
C31 C36 1.392(5) . ?
F32 C32 1.336(4) . ?
C32 C33 1.387(5) . ?
F33 C33 1.341(4) . ?
C33 C34 1.376(5) . ?
F34 C34 1.328(4) . ?
C34 C35 1.377(5) . ?
F35 C35 1.332(4) . ?
C35 C36 1.378(5) . ?
F36 C36 1.337(4) . ?
O41 C41 1.344(4) . ?
C41 C46 1.381(5) . ?
C41 C42 1.408(4) . ?
O42 C42 1.337(4) . ?
C42 C43 1.381(5) . ?
Cl43 C43 1.714(4) . ?
C43 C44 1.401(5) . ?
Cl44 C44 1.724(4) . ?
C44 C45 1.386(5) . ?
Cl45 C45 1.724(4) . ?
C45 C46 1.394(5) . ?
Cl46 C46 1.715(3) . ?
C51 C52 1.532(5) . ?
C53 C54 1.512(6) . ?
C55 C56 1.518(6) . ?
Sb2 O241 2.027(2) . ?
Sb2 O242 2.035(2) . ?
Sb2 O2 2.113(2) . ?
Sb2 C221 2.143(3) . ?
Sb2 C231 2.162(3) . ?
Sb2 C211 2.203(3) . ?
P2 O2 1.510(2) . ?
P2 C265 1.683(10) . ?
P2 C251 1.686(7) . ?
P2 C263 1.835(10) . ?
P2 C255 1.836(9) . ?
P2 C253 1.844(7) . ?
P2 C261 1.900(9) . ?
C211 C212 1.384(5) . ?
C211 C216 1.389(4) . ?
F212 C212 1.343(4) . ?
C212 C213 1.385(5) . ?
F213 C213 1.343(4) . ?
C213 C214 1.376(5) . ?
F214 C214 1.336(4) . ?
C214 C215 1.368(5) . ?
F215 C215 1.332(4) . ?
C215 C216 1.382(5) . ?
F216 C216 1.333(4) . ?
C221 C226 1.381(4) . ?
C221 C222 1.386(4) . ?
F222 C222 1.348(4) . ?
C222 C223 1.373(5) . ?
F223 C223 1.332(4) . ?
C223 C224 1.382(5) . ?
F224 C224 1.328(4) . ?
C224 C225 1.379(5) . ?
F225 C225 1.344(4) . ?
C225 C226 1.378(5) . ?
F226 C226 1.346(4) . ?
C231 C232 1.385(5) . ?
C231 C236 1.389(5) . ?
F232 C232 1.351(4) . ?
C232 C233 1.374(5) . ?
F233 C233 1.342(4) . ?
C233 C234 1.372(5) . ?
F234 C234 1.336(4) . ?
C234 C235 1.371(5) . ?
F235 C235 1.341(4) . ?
C235 C236 1.374(5) . ?
F236 C236 1.342(4) . ?
O241 C241 1.337(4) . ?
C241 C246 1.382(5) . ?
C241 C242 1.406(5) . ?
O242 C242 1.330(4) . ?
C242 C243 1.386(5) . ?
C243 C244 1.393(5) . ?
C243 Cl23 1.730(4) . ?
C244 C245 1.384(6) . ?
C244 Cl24 1.735(4) . ?
C245 C246 1.398(5) . ?
C245 Cl25 1.716(4) . ?
C246 Cl26 1.718(4) . ?
C251 C252 1.630(19) . ?
C253 C254 1.59(3) . ?
C255 C256 1.428(14) . ?
C261 C262 1.47(3) . ?
C263 C264 1.50(4) . ?
C265 C266 1.449(15) . ?
C1S Cl1S 1.70(3) . ?
C1S Cl2S 1.85(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Sb1 O42 79.78(9) . . ?
O41 Sb1 O1 86.74(9) . . ?
O42 Sb1 O1 85.56(9) . . ?
O41 Sb1 C21 163.88(11) . . ?
O42 Sb1 C21 85.24(10) . . ?
O1 Sb1 C21 86.19(11) . . ?
O41 Sb1 C11 90.65(11) . . ?
O42 Sb1 C11 88.07(11) . . ?
O1 Sb1 C11 173.45(10) . . ?
C21 Sb1 C11 94.80(12) . . ?
O41 Sb1 C31 88.62(11) . . ?
O42 Sb1 C31 163.94(11) . . ?
O1 Sb1 C31 82.70(10) . . ?
C21 Sb1 C31 104.81(12) . . ?
C11 Sb1 C31 103.25(12) . . ?
O1 P1 C51 111.89(16) . . ?
O1 P1 C55 111.37(18) . . ?
C51 P1 C55 106.6(2) . . ?
O1 P1 C53 107.04(17) . . ?
C51 P1 C53 107.17(19) . . ?
C55 P1 C53 112.7(2) . . ?
P1 O1 Sb1 143.33(15) . . ?
C16 C11 C12 115.4(3) . . ?
C16 C11 Sb1 121.0(2) . . ?
C12 C11 Sb1 123.3(2) . . ?
F12 C12 C13 116.0(3) . . ?
F12 C12 C11 120.7(3) . . ?
C13 C12 C11 123.2(3) . . ?
F13 C13 C14 120.5(3) . . ?
F13 C13 C12 120.5(3) . . ?
C14 C13 C12 119.0(3) . . ?
F14 C14 C15 119.3(3) . . ?
F14 C14 C13 120.8(3) . . ?
C15 C14 C13 119.9(3) . . ?
F15 C15 C14 119.6(3) . . ?
F15 C15 C16 120.6(3) . . ?
C14 C15 C16 119.7(3) . . ?
F16 C16 C11 121.3(3) . . ?
F16 C16 C15 116.0(3) . . ?
C11 C16 C15 122.7(3) . . ?
C22 C21 C26 116.1(3) . . ?
C22 C21 Sb1 119.0(2) . . ?
C26 C21 Sb1 124.8(2) . . ?
F22 C22 C23 117.8(3) . . ?
F22 C22 C21 119.3(3) . . ?
C23 C22 C21 122.8(3) . . ?
F23 C23 C24 119.9(3) . . ?
F23 C23 C22 120.8(3) . . ?
C24 C23 C22 119.3(3) . . ?
F24 C24 C25 120.2(4) . . ?
F24 C24 C23 120.5(4) . . ?
C25 C24 C23 119.3(3) . . ?
F25 C25 C24 119.2(3) . . ?
F25 C25 C26 120.3(3) . . ?
C24 C25 C26 120.5(3) . . ?
F26 C26 C25 116.5(3) . . ?
F26 C26 C21 121.6(3) . . ?
C25 C26 C21 121.9(3) . . ?
C32 C31 C36 115.0(3) . . ?
C32 C31 Sb1 126.0(2) . . ?
C36 C31 Sb1 118.7(2) . . ?
F32 C32 C33 114.7(3) . . ?
F32 C32 C31 123.1(3) . . ?
C33 C32 C31 122.2(3) . . ?
F33 C33 C34 119.5(3) . . ?
F33 C33 C32 119.8(3) . . ?
C34 C33 C32 120.7(3) . . ?
F34 C34 C33 120.6(3) . . ?
F34 C34 C35 120.5(3) . . ?
C33 C34 C35 118.9(3) . . ?
F35 C35 C34 119.7(3) . . ?
F35 C35 C36 120.9(3) . . ?
C34 C35 C36 119.4(3) . . ?
F36 C36 C35 115.8(3) . . ?
F36 C36 C31 120.3(3) . . ?
C35 C36 C31 123.8(3) . . ?
C41 O41 Sb1 111.25(19) . . ?
O41 C41 C46 123.0(3) . . ?
O41 C41 C42 116.9(3) . . ?
C46 C41 C42 120.1(3) . . ?
C42 O42 Sb1 111.47(19) . . ?
O42 C42 C43 123.5(3) . . ?
O42 C42 C41 116.5(3) . . ?
C43 C42 C41 120.0(3) . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 Cl43 118.8(3) . . ?
C44 C43 Cl43 121.7(3) . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 Cl44 120.0(3) . . ?
C43 C44 Cl44 119.7(3) . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 Cl45 120.4(3) . . ?
C46 C45 Cl45 119.5(3) . . ?
C41 C46 C45 119.8(3) . . ?
C41 C46 Cl46 118.7(3) . . ?
C45 C46 Cl46 121.5(3) . . ?
C52 C51 P1 115.2(3) . . ?
C54 C53 P1 116.2(3) . . ?
C56 C55 P1 116.2(4) . . ?
O241 Sb2 O242 79.99(10) . . ?
O241 Sb2 O2 85.75(10) . . ?
O242 Sb2 O2 82.46(9) . . ?
O241 Sb2 C221 168.55(11) . . ?
O242 Sb2 C221 90.84(11) . . ?
O2 Sb2 C221 86.25(11) . . ?
O241 Sb2 C231 85.80(11) . . ?
O242 Sb2 C231 159.72(11) . . ?
O2 Sb2 C231 82.12(11) . . ?
C221 Sb2 C231 101.20(12) . . ?
O241 Sb2 C211 93.63(11) . . ?
O242 Sb2 C211 91.90(11) . . ?
O2 Sb2 C211 174.35(11) . . ?
C221 Sb2 C211 93.52(12) . . ?
C231 Sb2 C211 103.44(12) . . ?
O2 P2 C265 120.5(4) . . ?
O2 P2 C251 110.8(3) . . ?
O2 P2 C263 110.2(4) . . ?
C265 P2 C263 110.2(5) . . ?
O2 P2 C255 106.5(4) . . ?
C251 P2 C255 113.4(5) . . ?
O2 P2 C253 111.5(2) . . ?
C251 P2 C253 109.5(4) . . ?
C255 P2 C253 105.1(4) . . ?
O2 P2 C261 103.9(3) . . ?
C265 P2 C261 108.5(5) . . ?
C263 P2 C261 101.8(5) . . ?
P2 O2 Sb2 148.46(16) . . ?
C212 C211 C216 114.7(3) . . ?
C212 C211 Sb2 122.4(2) . . ?
C216 C211 Sb2 122.8(2) . . ?
F212 C212 C211 122.4(3) . . ?
F212 C212 C213 114.7(3) . . ?
C211 C212 C213 122.9(3) . . ?
F213 C213 C214 119.5(3) . . ?
F213 C213 C212 120.4(3) . . ?
C214 C213 C212 120.0(3) . . ?
F214 C214 C215 120.9(3) . . ?
F214 C214 C213 119.9(3) . . ?
C215 C214 C213 119.2(3) . . ?
F215 C215 C214 120.3(3) . . ?
F215 C215 C216 120.2(3) . . ?
C214 C215 C216 119.5(3) . . ?
F216 C216 C215 115.6(3) . . ?
F216 C216 C211 120.7(3) . . ?
C215 C216 C211 123.6(3) . . ?
C226 C221 C222 115.9(3) . . ?
C226 C221 Sb2 125.7(2) . . ?
C222 C221 Sb2 118.5(2) . . ?
F222 C222 C223 117.2(3) . . ?
F222 C222 C221 119.4(3) . . ?
C223 C222 C221 123.4(3) . . ?
F223 C223 C222 121.0(3) . . ?
F223 C223 C224 119.8(3) . . ?
C222 C223 C224 119.1(3) . . ?
F224 C224 C225 120.3(3) . . ?
F224 C224 C223 120.6(3) . . ?
C225 C224 C223 119.1(3) . . ?
F225 C225 C226 120.7(3) . . ?
F225 C225 C224 119.0(3) . . ?
C226 C225 C224 120.4(3) . . ?
F226 C226 C225 116.8(3) . . ?
F226 C226 C221 121.0(3) . . ?
C225 C226 C221 122.1(3) . . ?
C232 C231 C236 115.1(3) . . ?
C232 C231 Sb2 120.1(2) . . ?
C236 C231 Sb2 124.6(2) . . ?
F232 C232 C233 116.2(3) . . ?
F232 C232 C231 120.6(3) . . ?
C233 C232 C231 123.3(3) . . ?
F233 C233 C234 120.1(3) . . ?
F233 C233 C232 120.3(3) . . ?
C234 C233 C232 119.6(3) . . ?
F234 C234 C235 120.6(3) . . ?
F234 C234 C233 120.2(3) . . ?
C235 C234 C233 119.2(3) . . ?
F235 C235 C234 119.7(3) . . ?
F235 C235 C236 120.1(3) . . ?
C234 C235 C236 120.2(3) . . ?
F236 C236 C235 115.8(3) . . ?
F236 C236 C231 121.5(3) . . ?
C235 C236 C231 122.7(3) . . ?
C241 O241 Sb2 111.7(2) . . ?
O241 C241 C246 122.4(3) . . ?
O241 C241 C242 116.6(3) . . ?
C246 C241 C242 120.9(3) . . ?
C242 O242 Sb2 111.3(2) . . ?
O242 C242 C243 124.0(3) . . ?
O242 C242 C241 117.1(3) . . ?
C243 C242 C241 118.9(3) . . ?
C242 C243 C244 120.2(4) . . ?
C242 C243 Cl23 118.4(3) . . ?
C244 C243 Cl23 121.4(3) . . ?
C245 C244 C243 120.6(3) . . ?
C245 C244 Cl24 120.2(3) . . ?
C243 C244 Cl24 119.2(3) . . ?
C244 C245 C246 119.8(3) . . ?
C244 C245 Cl25 120.6(3) . . ?
C246 C245 Cl25 119.6(3) . . ?
C241 C246 C245 119.5(4) . . ?
C241 C246 Cl26 118.7(3) . . ?
C245 C246 Cl26 121.8(3) . . ?
C252 C251 P2 112.7(9) . . ?
C254 C253 P2 112.2(15) . . ?
C256 C255 P2 121.3(9) . . ?
C262 C261 P2 112.3(13) . . ?
C264 C263 P2 105(2) . . ?
C266 C265 P2 119.2(8) . . ?
Cl1S C1S Cl2S 111.8(12) . . ?

_refine_diff_density_max         1.735
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_dt3_2_P21c
_database_code_depnum_ccdc_archive 'CCDC 1483466'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H29 Cl4 F15 O3 P Sb'
_chemical_formula_weight         1101.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   17.7168(10)
_cell_length_b                   11.1989(7)
_cell_length_c                   20.8571(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.423(3)
_cell_angle_gamma                90
_cell_volume                     3989.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.109
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70545
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10291
_reflns_number_gt                7967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+3.3831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10291
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.28215(2) 0.47386(2) 0.28294(2) 0.01395(5) Uani 1 1 d . . . . .
P1 P 0.21272(4) 0.15327(6) 0.13518(3) 0.01494(13) Uani 1 1 d . . . . .
O1 O 0.27224(9) 0.32802(15) 0.22278(8) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.21318(14) 0.2417(2) 0.20972(12) 0.0186(5) Uani 1 1 d . . . . .
H1A H 0.1618 0.2814 0.2033 0.022 Uiso 1 1 calc R U . . .
H1B H 0.2209 0.1876 0.2485 0.022 Uiso 1 1 calc R U . . .
C31 C 0.35764(14) 0.3767(2) 0.36600(12) 0.0161(5) Uani 1 1 d . . . . .
F32 F 0.45465(8) 0.52542(13) 0.37490(7) 0.0221(3) Uani 1 1 d . . . . .
C32 C 0.43028(14) 0.4228(2) 0.39783(12) 0.0167(5) Uani 1 1 d . . . . .
F33 F 0.55177(8) 0.41742(14) 0.48009(7) 0.0238(3) Uani 1 1 d . . . . .
C33 C 0.48090(14) 0.3697(2) 0.45189(12) 0.0184(5) Uani 1 1 d . . . . .
F34 F 0.50577(9) 0.21621(14) 0.53151(7) 0.0284(4) Uani 1 1 d . . . . .
C34 C 0.45836(14) 0.2677(2) 0.47824(12) 0.0191(5) Uani 1 1 d . . . . .
F35 F 0.36427(9) 0.11871(13) 0.47422(7) 0.0268(4) Uani 1 1 d . . . . .
C35 C 0.38623(15) 0.2185(2) 0.44862(12) 0.0187(5) Uani 1 1 d . . . . .
F36 F 0.26997(8) 0.21568(13) 0.36524(7) 0.0221(3) Uani 1 1 d . . . . .
C36 C 0.33795(14) 0.2713(2) 0.39279(12) 0.0169(5) Uani 1 1 d . . . . .
C21 C 0.36282(14) 0.5215(2) 0.22340(12) 0.0170(5) Uani 1 1 d . . . . .
F22 F 0.28797(8) 0.68232(13) 0.16187(7) 0.0224(3) Uani 1 1 d . . . . .
C22 C 0.34886(14) 0.6065(2) 0.17271(13) 0.0193(5) Uani 1 1 d . . . . .
F23 F 0.38091(9) 0.70350(14) 0.08293(8) 0.0297(4) Uani 1 1 d . . . . .
C23 C 0.39549(15) 0.6179(2) 0.12971(13) 0.0218(6) Uani 1 1 d . . . . .
F24 F 0.50061(9) 0.54878(15) 0.09053(9) 0.0341(4) Uani 1 1 d . . . . .
C24 C 0.45680(15) 0.5403(2) 0.13333(13) 0.0227(6) Uani 1 1 d . . . . .
F25 F 0.53002(8) 0.37546(14) 0.18538(8) 0.0279(4) Uani 1 1 d . . . . .
C25 C 0.47198(14) 0.4543(2) 0.18178(13) 0.0212(6) Uani 1 1 d . . . . .
F26 F 0.44489(8) 0.35839(13) 0.27087(7) 0.0218(3) Uani 1 1 d . . . . .
C26 C 0.42605(14) 0.4472(2) 0.22564(12) 0.0180(5) Uani 1 1 d . . . . .
C11 C 0.28636(13) 0.6307(2) 0.34748(12) 0.0159(5) Uani 1 1 d . . . . .
C12 C 0.30733(14) 0.7451(2) 0.33323(12) 0.0172(5) Uani 1 1 d . . . . .
F12 F 0.33188(9) 0.76423(13) 0.27823(7) 0.0264(4) Uani 1 1 d . . . . .
F13 F 0.32415(10) 0.95206(13) 0.35474(8) 0.0299(4) Uani 1 1 d . . . . .
C13 C 0.30434(14) 0.8432(2) 0.37202(13) 0.0189(5) Uani 1 1 d . . . . .
F14 F 0.27330(9) 0.92418(13) 0.46630(7) 0.0246(3) Uani 1 1 d . . . . .
C14 C 0.27883(14) 0.8300(2) 0.42837(12) 0.0184(5) Uani 1 1 d . . . . .
F15 F 0.23103(10) 0.70594(14) 0.49897(8) 0.0315(4) Uani 1 1 d . . . . .
C15 C 0.25768(15) 0.7187(2) 0.44482(12) 0.0200(5) Uani 1 1 d . . . . .
F16 F 0.24473(10) 0.51549(14) 0.42715(8) 0.0318(4) Uani 1 1 d . . . . .
C16 C 0.26314(15) 0.6220(2) 0.40562(13) 0.0198(5) Uani 1 1 d . . . . .
O41 O 0.18642(9) 0.41269(15) 0.31031(8) 0.0163(4) Uani 1 1 d . . . . .
C41 C 0.12017(13) 0.4292(2) 0.26232(12) 0.0157(5) Uani 1 1 d . . . . .
O42 O 0.19391(9) 0.55624(15) 0.21299(8) 0.0175(4) Uani 1 1 d . . . . .
C42 C 0.12447(13) 0.5066(2) 0.20997(12) 0.0161(5) Uani 1 1 d . . . . .
Cl43 Cl 0.06735(4) 0.61376(6) 0.09267(3) 0.02439(14) Uani 1 1 d . . . . .
C43 C 0.05944(14) 0.5213(2) 0.15641(12) 0.0181(5) Uani 1 1 d . . . . .
Cl44 Cl -0.08922(4) 0.47304(7) 0.08547(4) 0.03301(17) Uani 1 1 d . . . . .
Cl45 Cl -0.09357(4) 0.28805(7) 0.19685(4) 0.02925(16) Uani 1 1 d . . . . .
C45 C -0.01239(14) 0.3778(2) 0.20354(13) 0.0201(5) Uani 1 1 d . . . . .
Cl46 Cl 0.05156(4) 0.26614(6) 0.32153(3) 0.02636(15) Uani 1 1 d . . . . .
C46 C 0.05211(14) 0.3656(2) 0.25876(12) 0.0178(5) Uani 1 1 d . . . . .
C51 C 0.31563(14) 0.1010(2) 0.14379(13) 0.0200(5) Uani 1 1 d . . . . .
C52 C 0.36452(15) 0.2000(3) 0.12370(14) 0.0254(6) Uani 1 1 d . . . . .
H52A H 0.4195 0.1753 0.1345 0.038 Uiso 1 1 calc R U . . .
H52B H 0.3598 0.2733 0.1480 0.038 Uiso 1 1 calc R U . . .
H52C H 0.3455 0.2146 0.0758 0.038 Uiso 1 1 calc R U . . .
C53 C 0.31873(16) -0.0092(2) 0.10058(15) 0.0291(7) Uani 1 1 d . . . . .
H53A H 0.2957 0.0107 0.0537 0.044 Uiso 1 1 calc R U . . .
H53B H 0.2891 -0.0746 0.1135 0.044 Uiso 1 1 calc R U . . .
H53C H 0.3733 -0.0337 0.1070 0.044 Uiso 1 1 calc R U . . .
C54 C 0.35445(16) 0.0718(3) 0.21711(14) 0.0288(6) Uani 1 1 d . . . . .
H54A H 0.3257 0.0070 0.2316 0.043 Uiso 1 1 calc R U . . .
H54B H 0.3537 0.1428 0.2444 0.043 Uiso 1 1 calc R U . . .
H54C H 0.4087 0.0469 0.2221 0.043 Uiso 1 1 calc R U . . .
C55 C -0.00947(14) 0.4572(2) 0.15327(13) 0.0208(6) Uani 1 1 d . . . . .
C61 C 0.14360(15) 0.0267(2) 0.13897(14) 0.0234(6) Uani 1 1 d . . . . .
C62 C 0.07246(17) 0.0725(3) 0.16106(16) 0.0319(7) Uani 1 1 d . . . . .
H62A H 0.0448 0.1330 0.1296 0.048 Uiso 1 1 calc R U . . .
H62B H 0.0903 0.1077 0.2055 0.048 Uiso 1 1 calc R U . . .
H62C H 0.0370 0.0058 0.1621 0.048 Uiso 1 1 calc R U . . .
C63 C 0.11470(16) -0.0374(3) 0.07168(15) 0.0306(7) Uani 1 1 d . . . . .
H63A H 0.0827 -0.1065 0.0766 0.046 Uiso 1 1 calc R U . . .
H63B H 0.1598 -0.0644 0.0567 0.046 Uiso 1 1 calc R U . . .
H63C H 0.0832 0.0178 0.0388 0.046 Uiso 1 1 calc R U . . .
C64 C 0.18437(18) -0.0659(3) 0.19096(16) 0.0345(7) Uani 1 1 d . . . . .
H64A H 0.2017 -0.0275 0.2347 0.052 Uiso 1 1 calc R U . . .
H64B H 0.2298 -0.0987 0.1786 0.052 Uiso 1 1 calc R U . . .
H64C H 0.1477 -0.1304 0.1928 0.052 Uiso 1 1 calc R U . . .
C71 C 0.17452(15) 0.2515(2) 0.06078(13) 0.0219(6) Uani 1 1 d . . . . .
C72 C 0.21347(16) 0.3761(2) 0.07262(13) 0.0246(6) Uani 1 1 d . . . . .
H72A H 0.1921 0.4268 0.0337 0.037 Uiso 1 1 calc R U . . .
H72B H 0.2701 0.3677 0.0796 0.037 Uiso 1 1 calc R U . . .
H72C H 0.2028 0.4126 0.1120 0.037 Uiso 1 1 calc R U . . .
C73 C 0.18791(17) 0.1973(3) -0.00274(13) 0.0300(7) Uani 1 1 d . . . . .
H73A H 0.1612 0.1200 -0.0115 0.045 Uiso 1 1 calc R U . . .
H73B H 0.2442 0.1859 0.0029 0.045 Uiso 1 1 calc R U . . .
H73C H 0.1670 0.2512 -0.0403 0.045 Uiso 1 1 calc R U . . .
C74 C 0.08626(15) 0.2733(3) 0.04971(15) 0.0307(7) Uani 1 1 d . . . . .
H74A H 0.0681 0.3311 0.0137 0.046 Uiso 1 1 calc R U . . .
H74B H 0.0765 0.3046 0.0906 0.046 Uiso 1 1 calc R U . . .
H74C H 0.0579 0.1979 0.0378 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 2.0384(17) . ?
Sb1 O41 2.0462(16) . ?
Sb1 O42 2.0519(16) . ?
Sb1 C31 2.177(2) . ?
Sb1 C21 2.194(2) . ?
Sb1 C11 2.203(2) . ?
P1 C1 1.841(3) . ?
P1 C71 1.876(3) . ?
P1 C51 1.878(3) . ?
P1 C61 1.889(3) . ?
O1 C1 1.397(3) . ?
C31 C32 1.381(3) . ?
C31 C36 1.389(3) . ?
F32 C32 1.359(3) . ?
C32 C33 1.375(3) . ?
F33 C33 1.347(3) . ?
C33 C34 1.373(4) . ?
F34 C34 1.333(3) . ?
C34 C35 1.378(3) . ?
F35 C35 1.340(3) . ?
C35 C36 1.381(3) . ?
F36 C36 1.342(3) . ?
C21 C26 1.386(3) . ?
C21 C22 1.395(3) . ?
F22 C22 1.344(3) . ?
C22 C23 1.377(4) . ?
F23 C23 1.343(3) . ?
C23 C24 1.377(4) . ?
F24 C24 1.333(3) . ?
C24 C25 1.370(4) . ?
F25 C25 1.342(3) . ?
C25 C26 1.379(4) . ?
F26 C26 1.351(3) . ?
C11 C16 1.384(3) . ?
C11 C12 1.387(3) . ?
C12 F12 1.348(3) . ?
C12 C13 1.374(3) . ?
F13 C13 1.344(3) . ?
C13 C14 1.375(4) . ?
F14 C14 1.337(3) . ?
C14 C15 1.371(4) . ?
F15 C15 1.343(3) . ?
C15 C16 1.376(4) . ?
F16 C16 1.345(3) . ?
O41 C41 1.337(3) . ?
C41 C46 1.385(3) . ?
C41 C42 1.413(3) . ?
O42 C42 1.336(3) . ?
C42 C43 1.385(3) . ?
Cl43 C43 1.720(3) . ?
C43 C55 1.403(4) . ?
Cl44 C55 1.722(2) . ?
Cl45 C45 1.730(3) . ?
C45 C55 1.386(4) . ?
C45 C46 1.397(3) . ?
Cl46 C46 1.721(3) . ?
C51 C52 1.532(4) . ?
C51 C54 1.536(4) . ?
C51 C53 1.537(4) . ?
C61 C64 1.535(4) . ?
C61 C63 1.538(4) . ?
C61 C62 1.540(4) . ?
C71 C73 1.532(4) . ?
C71 C74 1.538(4) . ?
C71 C72 1.547(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 O41 87.79(7) . . ?
O1 Sb1 O42 89.89(7) . . ?
O41 Sb1 O42 79.49(7) . . ?
O1 Sb1 C31 91.34(8) . . ?
O41 Sb1 C31 89.43(8) . . ?
O42 Sb1 C31 168.80(8) . . ?
O1 Sb1 C21 78.99(8) . . ?
O41 Sb1 C21 162.26(8) . . ?
O42 Sb1 C21 88.63(8) . . ?
C31 Sb1 C21 102.54(9) . . ?
O1 Sb1 C11 177.05(8) . . ?
O41 Sb1 C11 89.56(8) . . ?
O42 Sb1 C11 88.36(8) . . ?
C31 Sb1 C11 89.92(9) . . ?
C21 Sb1 C11 103.33(9) . . ?
C1 P1 C71 107.63(12) . . ?
C1 P1 C51 107.51(11) . . ?
C71 P1 C51 112.93(12) . . ?
C1 P1 C61 103.04(12) . . ?
C71 P1 C61 112.31(12) . . ?
C51 P1 C61 112.69(12) . . ?
C1 O1 Sb1 127.72(15) . . ?
O1 C1 P1 111.81(17) . . ?
C32 C31 C36 115.2(2) . . ?
C32 C31 Sb1 119.49(18) . . ?
C36 C31 Sb1 125.28(17) . . ?
F32 C32 C33 117.1(2) . . ?
F32 C32 C31 119.3(2) . . ?
C33 C32 C31 123.6(2) . . ?
F33 C33 C34 119.5(2) . . ?
F33 C33 C32 121.1(2) . . ?
C34 C33 C32 119.5(2) . . ?
F34 C34 C33 120.5(2) . . ?
F34 C34 C35 120.3(2) . . ?
C33 C34 C35 119.2(2) . . ?
F35 C35 C34 119.2(2) . . ?
F35 C35 C36 120.9(2) . . ?
C34 C35 C36 119.9(2) . . ?
F36 C36 C35 116.5(2) . . ?
F36 C36 C31 121.0(2) . . ?
C35 C36 C31 122.5(2) . . ?
C26 C21 C22 114.4(2) . . ?
C26 C21 Sb1 118.50(18) . . ?
C22 C21 Sb1 125.74(18) . . ?
F22 C22 C23 115.2(2) . . ?
F22 C22 C21 122.1(2) . . ?
C23 C22 C21 122.7(2) . . ?
F23 C23 C24 119.1(2) . . ?
F23 C23 C22 120.4(2) . . ?
C24 C23 C22 120.4(2) . . ?
F24 C24 C25 120.6(2) . . ?
F24 C24 C23 120.6(2) . . ?
C25 C24 C23 118.8(2) . . ?
F25 C25 C24 120.1(2) . . ?
F25 C25 C26 120.2(2) . . ?
C24 C25 C26 119.7(2) . . ?
F26 C26 C25 115.2(2) . . ?
F26 C26 C21 120.9(2) . . ?
C25 C26 C21 123.9(2) . . ?
C16 C11 C12 114.4(2) . . ?
C16 C11 Sb1 120.62(18) . . ?
C12 C11 Sb1 124.94(18) . . ?
F12 C12 C13 116.4(2) . . ?
F12 C12 C11 119.7(2) . . ?
C13 C12 C11 123.9(2) . . ?
F13 C13 C12 120.9(2) . . ?
F13 C13 C14 119.7(2) . . ?
C12 C13 C14 119.4(2) . . ?
F14 C14 C15 120.1(2) . . ?
F14 C14 C13 120.9(2) . . ?
C15 C14 C13 119.0(2) . . ?
F15 C15 C14 119.2(2) . . ?
F15 C15 C16 120.8(2) . . ?
C14 C15 C16 120.0(2) . . ?
F16 C16 C15 116.0(2) . . ?
F16 C16 C11 120.7(2) . . ?
C15 C16 C11 123.3(2) . . ?
C41 O41 Sb1 111.88(14) . . ?
O41 C41 C46 123.2(2) . . ?
O41 C41 C42 116.5(2) . . ?
C46 C41 C42 120.0(2) . . ?
C42 O42 Sb1 111.38(14) . . ?
O42 C42 C43 123.2(2) . . ?
O42 C42 C41 117.2(2) . . ?
C43 C42 C41 119.5(2) . . ?
C42 C43 C55 120.3(2) . . ?
C42 C43 Cl43 118.28(19) . . ?
C55 C43 Cl43 121.39(19) . . ?
C55 C45 C46 120.0(2) . . ?
C55 C45 Cl45 120.62(19) . . ?
C46 C45 Cl45 119.3(2) . . ?
C41 C46 C45 120.2(2) . . ?
C41 C46 Cl46 118.21(19) . . ?
C45 C46 Cl46 121.44(19) . . ?
C52 C51 C54 106.9(2) . . ?
C52 C51 C53 108.0(2) . . ?
C54 C51 C53 109.7(2) . . ?
C52 C51 P1 110.69(18) . . ?
C54 C51 P1 109.14(18) . . ?
C53 C51 P1 112.30(18) . . ?
C45 C55 C43 120.0(2) . . ?
C45 C55 Cl44 119.98(19) . . ?
C43 C55 Cl44 120.0(2) . . ?
C64 C61 C63 108.0(2) . . ?
C64 C61 C62 106.4(2) . . ?
C63 C61 C62 109.2(2) . . ?
C64 C61 P1 110.36(19) . . ?
C63 C61 P1 111.99(19) . . ?
C62 C61 P1 110.72(19) . . ?
C73 C71 C74 108.5(2) . . ?
C73 C71 C72 109.3(2) . . ?
C74 C71 C72 105.9(2) . . ?
C73 C71 P1 112.21(19) . . ?
C74 C71 P1 110.24(19) . . ?
C72 C71 P1 110.45(17) . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1483467'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74.5 H53 Cl13 O4 P2 Sb2'
_chemical_formula_weight         1778.57

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1609(18)
_cell_length_b                   16.856(3)
_cell_length_c                   21.036(3)
_cell_angle_alpha                105.844(3)
_cell_angle_beta                 94.824(3)
_cell_angle_gamma                102.789(3)
_cell_volume                     3668.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    83641
_cell_measurement_theta_min      0.6766
_cell_measurement_theta_max      0.7458

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1764
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8594
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker Smart Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80402
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         28.28
_reflns_number_total             18122
_reflns_number_gt                13100
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0522P)²+2.9152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18122
_refine_ls_number_parameters     999
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.06945(2) 0.690925(15) 0.446702(11) 0.02268(7) Uani 1 1 d . G .
P1 P -0.14216(9) 0.67782(6) 0.34133(5) 0.0243(2) Uani 1 1 d . H .
C11 C 0.0003(3) 0.5753(2) 0.36531(17) 0.0233(7) Uani 1 1 d . . .
C12 C -0.0954(3) 0.5767(2) 0.31904(17) 0.0232(7) Uani 1 1 d . . .
C13 C -0.1496(4) 0.5043(2) 0.26519(19) 0.0299(8) Uani 1 1 d . . .
H13 H -0.2140 0.5053 0.2331 0.036 Uiso 1 1 calc R . .
C14 C -0.1094(4) 0.4310(2) 0.25860(19) 0.0326(9) Uani 1 1 d . . .
H14 H -0.1471 0.3814 0.2223 0.039 Uiso 1 1 calc R . .
C15 C -0.0144(4) 0.4296(2) 0.3046(2) 0.0343(9) Uani 1 1 d . . .
H15 H 0.0125 0.3789 0.2997 0.041 Uiso 1 1 calc R . .
C16 C 0.0419(4) 0.5016(2) 0.35806(19) 0.0287(8) Uani 1 1 d . . .
H16 H 0.1079 0.5006 0.3892 0.034 Uiso 1 1 calc R . .
C21 C 0.2026(3) 0.6577(2) 0.50536(17) 0.0259(8) Uani 1 1 d . . .
C22 C 0.1643(4) 0.6032(2) 0.54294(19) 0.0308(8) Uani 1 1 d . . .
H22 H 0.0783 0.5823 0.5436 0.037 Uiso 1 1 calc R . .
C23 C 0.2515(4) 0.5793(3) 0.5792(2) 0.0351(9) Uani 1 1 d . . .
H23 H 0.2249 0.5416 0.6045 0.042 Uiso 1 1 calc R . .
C24 C 0.3765(4) 0.6098(3) 0.57923(19) 0.0352(9) Uani 1 1 d . . .
H24 H 0.4359 0.5933 0.6046 0.042 Uiso 1 1 calc R . .
C25 C 0.4158(4) 0.6645(3) 0.5421(2) 0.0394(10) Uani 1 1 d . . .
H25 H 0.5021 0.6852 0.5419 0.047 Uiso 1 1 calc R . .
C26 C 0.3293(4) 0.6893(3) 0.5052(2) 0.0347(9) Uani 1 1 d . . .
H26 H 0.3561 0.7273 0.4802 0.042 Uiso 1 1 calc R . .
O41 O -0.0800(2) 0.64489(15) 0.49047(12) 0.0262(5) Uani 1 1 d . . .
C41 C -0.1052(3) 0.7062(2) 0.53976(17) 0.0234(7) Uani 1 1 d . . .
O42 O 0.0528(2) 0.80165(16) 0.51186(13) 0.0312(6) Uani 1 1 d . . .
C42 C -0.0347(4) 0.7903(2) 0.55067(18) 0.0276(8) Uani 1 1 d . . .
Cl43 Cl 0.03081(12) 0.95874(7) 0.60986(6) 0.0508(3) Uani 1 1 d . . .
C43 C -0.0567(4) 0.8564(3) 0.6000(2) 0.0332(9) Uani 1 1 d . . .
Cl44 Cl -0.17259(12) 0.92378(8) 0.70159(6) 0.0496(3) Uani 1 1 d . . .
C44 C -0.1480(4) 0.8408(3) 0.63905(19) 0.0331(9) Uani 1 1 d . . .
Cl45 Cl -0.33277(9) 0.73726(8) 0.67691(5) 0.0403(3) Uani 1 1 d . . .
C45 C -0.2183(4) 0.7579(3) 0.62844(18) 0.0300(8) Uani 1 1 d . . .
Cl46 Cl -0.28433(9) 0.58649(6) 0.56278(5) 0.0343(2) Uani 1 1 d . . .
C46 C -0.1976(3) 0.6904(2) 0.57830(18) 0.0268(8) Uani 1 1 d . . .
C61 C -0.3107(3) 0.6402(2) 0.33264(18) 0.0260(8) Uani 1 1 d . . .
C62 C -0.3584(4) 0.6102(3) 0.38343(19) 0.0318(9) Uani 1 1 d . . .
H62 H -0.3039 0.6125 0.4215 0.038 Uiso 1 1 calc R . .
C63 C -0.4852(4) 0.5770(3) 0.3781(2) 0.0371(10) Uani 1 1 d . . .
H63 H -0.5173 0.5564 0.4127 0.045 Uiso 1 1 calc R . .
C64 C -0.5657(4) 0.5733(3) 0.3232(2) 0.0400(10) Uani 1 1 d . . .
H64 H -0.6525 0.5501 0.3199 0.048 Uiso 1 1 calc R . .
C65 C -0.5193(4) 0.6037(3) 0.2733(2) 0.0401(10) Uani 1 1 d . . .
H65 H -0.5744 0.6015 0.2356 0.048 Uiso 1 1 calc R . .
C66 C -0.3927(4) 0.6373(3) 0.27788(19) 0.0331(9) Uani 1 1 d . . .
H66 H -0.3617 0.6585 0.2434 0.040 Uiso 1 1 calc R . .
Sb2 Sb 0.22245(2) 1.300950(15) 1.086286(12) 0.02410(7) Uani 1 1 d . . .
P2 P -0.05550(10) 1.26627(6) 1.01684(5) 0.0283(2) Uani 1 1 d . . .
O2 O 0.0527(15) 1.2956(9) 1.0035(7) 0.053(6) Uani 0.221(10) 1 d P . .
C256 C -0.2815(4) 1.3159(3) 1.0339(2) 0.0393(10) Uani 1 1 d . . .
H256 H -0.3229 1.2571 1.0221 0.047 Uiso 1 1 calc R . .
Cl23 Cl 0.44521(10) 1.36108(6) 0.90112(5) 0.0351(2) Uani 1 1 d . . .
Cl24 Cl 0.45125(13) 1.19287(7) 0.79101(6) 0.0499(3) Uani 1 1 d . . .
Cl25 Cl 0.31686(15) 1.01577(7) 0.80429(6) 0.0612(4) Uani 1 1 d . . .
Cl26 Cl 0.17702(12) 1.00851(6) 0.92735(6) 0.0473(3) Uani 1 1 d . . .
C211 C 0.0661(3) 1.2462(2) 1.12726(18) 0.0261(8) Uani 1 1 d . . .
C212 C -0.0510(3) 1.2354(2) 1.09455(18) 0.0252(8) Uani 1 1 d . . .
C213 C -0.1559(4) 1.2054(2) 1.12117(19) 0.0299(8) Uani 1 1 d . . .
H213 H -0.2368 1.1976 1.0984 0.036 Uiso 1 1 calc R . .
C214 C -0.1408(4) 1.1871(2) 1.18126(19) 0.0312(9) Uani 1 1 d . . .
H214 H -0.2117 1.1677 1.2002 0.037 Uiso 1 1 calc R . .
C215 C -0.0235(4) 1.1967(2) 1.21361(19) 0.0323(9) Uani 1 1 d . . .
H215 H -0.0142 1.1833 1.2544 0.039 Uiso 1 1 calc R . .
C216 C 0.0820(4) 1.2262(2) 1.18691(19) 0.0306(8) Uani 1 1 d . . .
H216 H 0.1629 1.2324 1.2090 0.037 Uiso 1 1 calc R . .
C221 C 0.2174(3) 1.4317(2) 1.11943(17) 0.0245(7) Uani 1 1 d . . .
C222 C 0.2628(4) 1.4905(2) 1.08608(19) 0.0285(8) Uani 1 1 d . . .
H222 H 0.3044 1.4745 1.0489 0.034 Uiso 1 1 calc R . .
C223 C 0.2472(4) 1.5723(2) 1.10735(19) 0.0297(8) Uani 1 1 d . . .
H223 H 0.2784 1.6123 1.0847 0.036 Uiso 1 1 calc R . .
C224 C 0.1859(4) 1.5962(2) 1.1617(2) 0.0347(9) Uani 1 1 d . . .
H224 H 0.1734 1.6520 1.1754 0.042 Uiso 1 1 calc R . .
C225 C 0.1436(4) 1.5388(3) 1.1957(2) 0.0372(10) Uani 1 1 d . . .
H225 H 0.1045 1.5557 1.2338 0.045 Uiso 1 1 calc R . .
C226 C 0.1578(4) 1.4570(2) 1.17465(19) 0.0301(8) Uani 1 1 d . . .
H226 H 0.1269 1.4175 1.1978 0.036 Uiso 1 1 calc R . .
C231 C 0.3776(3) 1.2957(2) 1.14825(18) 0.0264(8) Uani 1 1 d . . .
C232 C 0.4074(4) 1.2182(3) 1.1439(2) 0.0351(9) Uani 1 1 d . . .
H232 H 0.3599 1.1671 1.1116 0.042 Uiso 1 1 calc R . .
C233 C 0.5076(4) 1.2168(3) 1.1875(2) 0.0408(10) Uani 1 1 d . . .
H233 H 0.5291 1.1646 1.1847 0.049 Uiso 1 1 calc R . .
C234 C 0.5754(4) 1.2906(3) 1.2346(2) 0.0418(10) Uani 1 1 d . . .
H234 H 0.6435 1.2889 1.2641 0.050 Uiso 1 1 calc R . .
C235 C 0.5458(4) 1.3671(3) 1.2395(2) 0.0370(10) Uani 1 1 d . . .
H235 H 0.5932 1.4178 1.2724 0.044 Uiso 1 1 calc R . .
C236 C 0.4477(4) 1.3698(2) 1.19676(19) 0.0314(9) Uani 1 1 d . . .
H236 H 0.4274 1.4225 1.2002 0.038 Uiso 1 1 calc R . .
O241 O 0.1941(2) 1.17987(15) 1.02063(12) 0.0279(6) Uani 1 1 d . . .
C241 C 0.2507(3) 1.1791(2) 0.96685(17) 0.0258(8) Uani 1 1 d . . .
O242 O 0.3062(2) 1.32827(15) 1.00893(12) 0.0285(6) Uani 1 1 d . . .
C242 C 0.3119(3) 1.2588(2) 0.96076(17) 0.0244(7) Uani 1 1 d . . .
C243 C 0.3725(4) 1.2621(2) 0.90681(19) 0.0280(8) Uani 1 1 d . . .
C244 C 0.3750(4) 1.1873(3) 0.85852(19) 0.0322(9) Uani 1 1 d . . .
C245 C 0.3139(4) 1.1089(3) 0.8640(2) 0.0367(10) Uani 1 1 d . . .
C246 C 0.2517(4) 1.1051(2) 0.91805(19) 0.0302(8) Uani 1 1 d . . .
C251 C -0.1543(4) 1.3406(2) 1.03179(19) 0.0299(8) Uani 1 1 d . . .
C252 C -0.0955(4) 1.4267(3) 1.0476(2) 0.0387(10) Uani 1 1 d . . .
H252 H -0.0094 1.4440 1.0453 0.046 Uiso 1 1 calc R . .
C253 C -0.1616(6) 1.4872(3) 1.0666(2) 0.0543(14) Uani 1 1 d . . .
H253 H -0.1210 1.5461 1.0770 0.065 Uiso 1 1 calc R . .
C254 C -0.2863(6) 1.4625(4) 1.0706(2) 0.0574(15) Uani 1 1 d . . .
H254 H -0.3305 1.5045 1.0853 0.069 Uiso 1 1 calc R . .
C255 C -0.3478(5) 1.3768(4) 1.0532(2) 0.0521(13) Uani 1 1 d . . .
H255 H -0.4344 1.3599 1.0546 0.063 Uiso 1 1 calc R . .
C261 C -0.1456(4) 1.1699(2) 0.95283(18) 0.0290(8) Uani 1 1 d . . .
C262 C -0.2369(4) 1.1699(3) 0.9033(2) 0.0394(10) Uani 1 1 d . . .
H262 H -0.2583 1.2215 0.9038 0.047 Uiso 1 1 calc R . .
C263 C -0.2970(4) 1.0950(3) 0.8530(2) 0.0454(11) Uani 1 1 d . . .
H263 H -0.3596 1.0958 0.8199 0.054 Uiso 1 1 calc R . .
C264 C -0.2664(4) 1.0199(3) 0.8510(2) 0.0439(11) Uani 1 1 d . . .
H264 H -0.3080 0.9688 0.8168 0.053 Uiso 1 1 calc R . .
C265 C -0.1745(4) 1.0192(3) 0.8990(2) 0.0411(10) Uani 1 1 d . . .
H265 H -0.1524 0.9674 0.8975 0.049 Uiso 1 1 calc R . .
C266 C -0.1140(4) 1.0933(2) 0.9496(2) 0.0314(9) Uani 1 1 d . . .
H266 H -0.0509 1.0919 0.9822 0.038 Uiso 1 1 calc R . .
C1S C -0.6674(5) 0.8946(4) 0.6320(3) 0.0676(15) Uani 1 1 d U . .
H1S1 H -0.6889 0.9501 0.6442 0.081 Uiso 1 1 calc R A 1
H1S2 H -0.6804 0.8715 0.5827 0.081 Uiso 1 1 calc R A 1
Cl1S Cl -0.7563(6) 0.8261(5) 0.6650(3) 0.0820(19) Uani 0.72(2) 1 d PU B 1
Cl2S Cl -0.5089(3) 0.9074(2) 0.6657(3) 0.0798(15) Uani 0.72(2) 1 d PU B 1
Cl1P Cl -0.7652(8) 0.8166(7) 0.6633(4) 0.026(2) Uani 0.28(2) 1 d PU B 2
Cl2P Cl -0.5240(19) 0.9134(11) 0.624(3) 0.200(13) Uani 0.28(2) 1 d PU B 2
C2S C -0.5875(10) 1.1604(6) 0.5671(5) 0.143(3) Uani 1 1 d U . .
H2S1 H -0.5677 1.2185 0.5992 0.172 Uiso 1 1 calc R C 1
H2S2 H -0.5077 1.1453 0.5605 0.172 Uiso 1 1 calc R C 1
Cl3P Cl -0.5384(12) 1.0871(12) 0.5147(7) 0.309(11) Uani 0.345(5) 1 d PU D 2
Cl4P Cl -0.7730(10) 1.1052(9) 0.5384(5) 0.202(5) Uani 0.345(5) 1 d PU D 2
Cl3S Cl -0.6514(4) 1.1643(2) 0.49616(18) 0.1312(18) Uani 0.655(5) 1 d PU D 1
Cl4S Cl -0.6683(4) 1.0937(3) 0.6020(3) 0.168(2) Uani 0.655(5) 1 d PU D 1
C3S C 0.5211(11) 0.9970(7) 0.9688(5) 0.062(3) Uani 0.50 1 d PU E -1
H3S1 H 0.6084 0.9990 0.9623 0.074 Uiso 0.50 1 calc PR E -1
H3S2 H 0.4708 0.9835 0.9244 0.074 Uiso 0.50 1 calc PR E -1
Cl5S Cl 0.5133(9) 1.0944(6) 1.0173(4) 0.076(2) Uani 0.50 1 d PU E -1
Cl6S Cl 0.4664(9) 0.9162(5) 1.0054(4) 0.0688(16) Uani 0.50 1 d PU E -1
C31 C 0.1766(3) 0.7704(2) 0.39717(18) 0.0272(8) Uani 1 1 d U . .
C51 C -0.1113(3) 0.7267(2) 0.27501(18) 0.0255(7) Uani 1 1 d U . .
C54 C -0.0500(4) 0.8144(3) 0.1830(2) 0.0379(10) Uani 1 1 d U . .
H54 H -0.0292 0.8451 0.1520 0.045 Uiso 1 1 calc R F 1
C32 C 0.227(2) 0.7335(17) 0.3431(12) 0.029(4) Uani 0.57(4) 1 d PU G 1
H32 H 0.2161 0.6735 0.3291 0.035 Uiso 0.57(4) 1 calc PR G 1
C33 C 0.297(2) 0.7838(16) 0.3073(11) 0.041(5) Uani 0.57(4) 1 d PU G 1
H33 H 0.3298 0.7584 0.2690 0.049 Uiso 0.57(4) 1 calc PR G 1
C34 C 0.314(4) 0.8720(15) 0.3312(16) 0.045(3) Uani 0.57(4) 1 d PU G 1
H34 H 0.3612 0.9071 0.3091 0.054 Uiso 0.57(4) 1 calc PR G 1
C35 C 0.263(2) 0.9104(13) 0.3862(10) 0.051(3) Uani 0.57(4) 1 d PU G 1
H35 H 0.2768 0.9706 0.4004 0.061 Uiso 0.57(4) 1 calc PR G 1
C36 C 0.1942(19) 0.8619(12) 0.4207(10) 0.038(3) Uani 0.57(4) 1 d PU G 1
H36 H 0.1597 0.8878 0.4584 0.045 Uiso 0.57(4) 1 calc PR G 1
C32B C 0.253(3) 0.732(2) 0.3558(16) 0.029(4) Uani 0.43(4) 1 d PU G 2
H32B H 0.2595 0.6759 0.3524 0.035 Uiso 0.43(4) 1 calc PR G 2
C33B C 0.318(3) 0.779(2) 0.3209(15) 0.036(4) Uani 0.43(4) 1 d PU G 2
H33B H 0.3712 0.7533 0.2937 0.044 Uiso 0.43(4) 1 calc PR G 2
C34B C 0.314(5) 0.857(2) 0.321(2) 0.045(3) Uani 0.43(4) 1 d PU G 2
H34B H 0.3587 0.8848 0.2938 0.054 Uiso 0.43(4) 1 calc PR G 2
C35B C 0.241(3) 0.8950(15) 0.3636(16) 0.047(4) Uani 0.43(4) 1 d PU G 2
H35B H 0.2392 0.9523 0.3679 0.057 Uiso 0.43(4) 1 calc PR G 2
C36B C 0.170(3) 0.8496(17) 0.4000(13) 0.037(4) Uani 0.43(4) 1 d PU G 2
H36B H 0.1165 0.8752 0.4270 0.044 Uiso 0.43(4) 1 calc PR G 2
C52 C -0.1235(17) 0.8113(13) 0.2868(10) 0.029(3) Uani 0.53(4) 1 d PU H 1
H52 H -0.1518 0.8383 0.3264 0.035 Uiso 0.53(4) 1 calc PR H 1
C53 C -0.0955(18) 0.8526(11) 0.2427(10) 0.033(3) Uani 0.53(4) 1 d PU H 1
H53 H -0.1057 0.9088 0.2508 0.040 Uiso 0.53(4) 1 calc PR H 1
C55 C -0.037(2) 0.7339(15) 0.1717(11) 0.039(3) Uani 0.53(4) 1 d PU H 1
H55 H -0.0061 0.7081 0.1327 0.047 Uiso 0.53(4) 1 calc PR H 1
C56 C -0.0691(18) 0.6891(15) 0.2161(11) 0.031(3) Uani 0.53(4) 1 d PU H 1
H56 H -0.0623 0.6319 0.2067 0.038 Uiso 0.53(4) 1 calc PR H 1
C52B C -0.080(2) 0.8133(14) 0.2939(11) 0.033(4) Uani 0.47(4) 1 d PU H 2
H52B H -0.0772 0.8442 0.3394 0.040 Uiso 0.47(4) 1 calc PR H 2
C53B C -0.051(2) 0.8592(14) 0.2460(12) 0.042(4) Uani 0.47(4) 1 d PU H 2
H53B H -0.0323 0.9197 0.2590 0.050 Uiso 0.47(4) 1 calc PR H 2
C55B C -0.082(2) 0.7255(16) 0.1631(12) 0.035(4) Uani 0.47(4) 1 d PU H 2
H55B H -0.0831 0.6946 0.1178 0.042 Uiso 0.47(4) 1 calc PR H 2
C56B C -0.112(2) 0.6816(16) 0.2095(13) 0.033(4) Uani 0.47(4) 1 d PU H 2
H56B H -0.1319 0.6211 0.1961 0.039 Uiso 0.47(4) 1 calc PRU H 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
Sb1 O42 2.049(2) . ?
Sb1 O41 2.075(2) . ?
Sb1 C21 2.118(4) . ?
Sb1 C31 2.138(3) . ?
Sb1 C11 2.149(3) . ?
P1 C61 1.823(4) . ?
P1 C51 1.824(4) . ?
P1 C12 1.842(4) . ?
C11 C12 1.393(5) . ?
C11 C16 1.395(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.381(5) . ?
C14 C15 1.383(6) . ?
C15 C16 1.389(5) . ?
C21 C22 1.390(5) . ?
C21 C26 1.396(5) . ?
C22 C23 1.380(6) . ?
C23 C24 1.376(6) . ?
C24 C25 1.387(6) . ?
C25 C26 1.393(6) . ?
O41 C41 1.347(4) . ?
C41 C46 1.388(5) . ?
C41 C42 1.407(5) . ?
O42 C42 1.339(4) . ?
C42 C43 1.382(5) . ?
Cl43 C43 1.732(4) . ?
C43 C44 1.387(5) . ?
Cl44 C44 1.729(4) . ?
C44 C45 1.390(6) . ?
Cl45 C45 1.735(4) . ?
C45 C46 1.401(5) . ?
Cl46 C46 1.730(4) . ?
C61 C66 1.393(5) . ?
C61 C62 1.397(5) . ?
C62 C63 1.385(5) . ?
C63 C64 1.381(6) . ?
C64 C65 1.378(6) . ?
C65 C66 1.385(6) . ?
Sb2 O242 2.051(2) . ?
Sb2 O241 2.067(2) . ?
Sb2 C231 2.111(4) . ?
Sb2 C221 2.137(4) . ?
Sb2 C211 2.148(4) . ?
Sb2 O2 2.432(17) . ?
P2 O2 1.285(15) . ?
P2 C261 1.821(4) . ?
P2 C251 1.828(4) . ?
P2 C212 1.846(4) . ?
C256 C255 1.387(6) . ?
C256 C251 1.397(6) . ?
Cl23 C243 1.728(4) . ?
Cl24 C244 1.729(4) . ?
Cl25 C245 1.731(4) . ?
Cl26 C246 1.727(4) . ?
C211 C212 1.375(5) . ?
C211 C216 1.393(5) . ?
C212 C213 1.393(5) . ?
C213 C214 1.386(5) . ?
C214 C215 1.378(6) . ?
C215 C216 1.397(5) . ?
C221 C222 1.397(5) . ?
C221 C226 1.400(5) . ?
C222 C223 1.382(5) . ?
C223 C224 1.393(5) . ?
C224 C225 1.379(6) . ?
C225 C226 1.377(5) . ?
C231 C236 1.396(5) . ?
C231 C232 1.400(5) . ?
C232 C233 1.394(6) . ?
C233 C234 1.373(6) . ?
C234 C235 1.381(6) . ?
C235 C236 1.374(6) . ?
O241 C241 1.340(4) . ?
C241 C246 1.386(5) . ?
C241 C242 1.410(5) . ?
O242 C242 1.341(4) . ?
C242 C243 1.377(5) . ?
C243 C244 1.394(5) . ?
C244 C245 1.386(6) . ?
C245 C246 1.390(5) . ?
C251 C252 1.387(6) . ?
C252 C253 1.381(6) . ?
C253 C254 1.378(8) . ?
C254 C255 1.386(8) . ?
C261 C262 1.395(6) . ?
C261 C266 1.398(5) . ?
C262 C263 1.392(6) . ?
C263 C264 1.373(7) . ?
C264 C265 1.383(6) . ?
C265 C266 1.388(6) . ?
C1S Cl2P 1.593(14) . ?
C1S Cl1S 1.687(9) . ?
C1S Cl2S 1.793(7) . ?
C1S Cl1P 1.819(11) . ?
C2S Cl3S 1.623(9) . ?
C2S Cl3P 1.644(16) . ?
C2S Cl4S 1.653(9) . ?
C2S Cl4P 2.036(15) . ?
C3S Cl5S 1.705(13) . ?
C3S Cl6S 1.762(13) . ?
C31 C36B 1.34(3) . ?
C31 C32 1.37(3) . ?
C31 C32B 1.40(4) . ?
C31 C36 1.447(19) . ?
C51 C52B 1.36(2) . ?
C51 C56B 1.38(2) . ?
C51 C56 1.40(2) . ?
C51 C52 1.42(2) . ?
C54 C53B 1.34(2) . ?
C54 C55 1.35(2) . ?
C54 C55B 1.40(3) . ?
C54 C53 1.44(2) . ?
C32 C33 1.43(3) . ?
C33 C34 1.40(3) . ?
C34 C35 1.39(2) . ?
C35 C36 1.39(2) . ?
C32B C33B 1.35(4) . ?
C33B C34B 1.32(4) . ?
C34B C35B 1.38(3) . ?
C35B C36B 1.40(3) . ?
C52 C53 1.32(3) . ?
C55 C56 1.38(3) . ?
C52B C53B 1.45(3) . ?
C55B C56B 1.40(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O42 Sb1 O41 79.03(10) . . ?
O42 Sb1 C21 101.16(13) . . ?
O41 Sb1 C21 95.22(12) . . ?
O42 Sb1 C31 86.26(12) . . ?
O41 Sb1 C31 157.15(13) . . ?
C21 Sb1 C31 104.79(14) . . ?
O42 Sb1 C11 153.50(13) . . ?
O41 Sb1 C11 85.91(11) . . ?
C21 Sb1 C11 101.83(14) . . ?
C31 Sb1 C11 100.40(13) . . ?
C61 P1 C51 106.42(17) . . ?
C61 P1 C12 101.73(16) . . ?
C51 P1 C12 107.40(16) . . ?
C12 C11 C16 120.3(3) . . ?
C12 C11 Sb1 115.0(3) . . ?
C16 C11 Sb1 124.8(3) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 P1 112.9(3) . . ?
C13 C12 P1 127.2(3) . . ?
C14 C13 C12 119.8(4) . . ?
C13 C14 C15 120.3(4) . . ?
C14 C15 C16 120.7(4) . . ?
C15 C16 C11 119.1(4) . . ?
C22 C21 C26 119.9(4) . . ?
C22 C21 Sb1 120.2(3) . . ?
C26 C21 Sb1 119.9(3) . . ?
C23 C22 C21 119.9(4) . . ?
C24 C23 C22 120.6(4) . . ?
C23 C24 C25 119.9(4) . . ?
C24 C25 C26 120.3(4) . . ?
C25 C26 C21 119.3(4) . . ?
C41 O41 Sb1 112.8(2) . . ?
O41 C41 C46 123.4(3) . . ?
O41 C41 C42 117.0(3) . . ?
C46 C41 C42 119.6(3) . . ?
C42 O42 Sb1 114.1(2) . . ?
O42 C42 C43 123.1(3) . . ?
O42 C42 C41 116.9(3) . . ?
C43 C42 C41 120.0(3) . . ?
C42 C43 C44 120.7(4) . . ?
C42 C43 Cl43 117.9(3) . . ?
C44 C43 Cl43 121.4(3) . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 Cl44 120.2(3) . . ?
C45 C44 Cl44 120.1(3) . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 Cl45 120.3(3) . . ?
C46 C45 Cl45 119.5(3) . . ?
C41 C46 C45 119.8(3) . . ?
C41 C46 Cl46 118.5(3) . . ?
C45 C46 Cl46 121.7(3) . . ?
C66 C61 C62 118.9(4) . . ?
C66 C61 P1 123.9(3) . . ?
C62 C61 P1 117.2(3) . . ?
C63 C62 C61 119.9(4) . . ?
C64 C63 C62 120.8(4) . . ?
C65 C64 C63 119.6(4) . . ?
C64 C65 C66 120.4(4) . . ?
C65 C66 C61 120.4(4) . . ?
O242 Sb2 O241 79.15(9) . . ?
O242 Sb2 C231 100.22(12) . . ?
O241 Sb2 C231 96.11(13) . . ?
O242 Sb2 C221 87.31(12) . . ?
O241 Sb2 C221 157.49(12) . . ?
C231 Sb2 C221 103.99(14) . . ?
O242 Sb2 C211 152.68(13) . . ?
O241 Sb2 C211 85.52(12) . . ?
C231 Sb2 C211 103.81(14) . . ?
C221 Sb2 C211 99.18(14) . . ?
O242 Sb2 O2 75.0(3) . . ?
O241 Sb2 O2 77.9(4) . . ?
C231 Sb2 O2 172.8(4) . . ?
C221 Sb2 O2 81.3(3) . . ?
C211 Sb2 O2 79.7(3) . . ?
O2 P2 C261 113.3(7) . . ?
O2 P2 C251 115.8(7) . . ?
C261 P2 C251 106.87(19) . . ?
O2 P2 C212 113.5(7) . . ?
C261 P2 C212 104.23(16) . . ?
C251 P2 C212 101.95(17) . . ?
P2 O2 Sb2 113.6(8) . . ?
C255 C256 C251 120.4(4) . . ?
C212 C211 C216 120.7(3) . . ?
C212 C211 Sb2 117.9(3) . . ?
C216 C211 Sb2 121.3(3) . . ?
C211 C212 C213 120.4(3) . . ?
C211 C212 P2 115.1(3) . . ?
C213 C212 P2 124.4(3) . . ?
C214 C213 C212 119.2(4) . . ?
C215 C214 C213 120.4(3) . . ?
C214 C215 C216 120.6(3) . . ?
C211 C216 C215 118.6(4) . . ?
C222 C221 C226 119.1(3) . . ?
C222 C221 Sb2 123.2(3) . . ?
C226 C221 Sb2 117.5(3) . . ?
C223 C222 C221 119.9(3) . . ?
C222 C223 C224 120.4(3) . . ?
C225 C224 C223 119.8(4) . . ?
C226 C225 C224 120.3(4) . . ?
C225 C226 C221 120.5(3) . . ?
C236 C231 C232 119.3(4) . . ?
C236 C231 Sb2 119.6(3) . . ?
C232 C231 Sb2 120.9(3) . . ?
C233 C232 C231 119.2(4) . . ?
C234 C233 C232 120.3(4) . . ?
C233 C234 C235 120.7(4) . . ?
C236 C235 C234 119.8(4) . . ?
C235 C236 C231 120.6(4) . . ?
C241 O241 Sb2 113.0(2) . . ?
O241 C241 C246 123.5(3) . . ?
O241 C241 C242 117.0(3) . . ?
C246 C241 C242 119.4(3) . . ?
C242 O242 Sb2 113.6(2) . . ?
O242 C242 C243 123.5(3) . . ?
O242 C242 C241 116.8(3) . . ?
C243 C242 C241 119.7(3) . . ?
C242 C243 C244 120.6(3) . . ?
C242 C243 Cl23 118.1(3) . . ?
C244 C243 Cl23 121.3(3) . . ?
C245 C244 C243 119.8(3) . . ?
C245 C244 Cl24 120.3(3) . . ?
C243 C244 Cl24 119.8(3) . . ?
C244 C245 C246 120.0(4) . . ?
C244 C245 Cl25 120.1(3) . . ?
C246 C245 Cl25 119.9(3) . . ?
C241 C246 C245 120.5(3) . . ?
C241 C246 Cl26 118.3(3) . . ?
C245 C246 Cl26 121.2(3) . . ?
C252 C251 C256 119.3(4) . . ?
C252 C251 P2 116.9(3) . . ?
C256 C251 P2 123.6(3) . . ?
C253 C252 C251 120.3(5) . . ?
C254 C253 C252 120.1(5) . . ?
C253 C254 C255 120.6(5) . . ?
C254 C255 C256 119.3(5) . . ?
C262 C261 C266 118.2(4) . . ?
C262 C261 P2 123.4(3) . . ?
C266 C261 P2 118.2(3) . . ?
C263 C262 C261 120.7(4) . . ?
C264 C263 C262 120.5(4) . . ?
C263 C264 C265 119.5(4) . . ?
C264 C265 C266 120.7(4) . . ?
C265 C266 C261 120.4(4) . . ?
Cl2P C1S Cl1S 132.4(18) . . ?
Cl2P C1S Cl2S 31(2) . . ?
Cl1S C1S Cl2S 106.8(4) . . ?
Cl2P C1S Cl1P 132.3(17) . . ?
Cl1S C1S Cl1P 3.0(5) . . ?
Cl2S C1S Cl1P 107.8(4) . . ?
Cl3S C2S Cl3P 79.5(8) . . ?
Cl3S C2S Cl4S 117.3(6) . . ?
Cl3P C2S Cl4S 94.9(9) . . ?
Cl3S C2S Cl4P 62.4(5) . . ?
Cl3P C2S Cl4P 97.2(7) . . ?
Cl4S C2S Cl4P 56.5(5) . . ?
Cl5S C3S Cl6S 111.7(6) . . ?
C36B C31 C32 112.5(14) . . ?
C36B C31 C32B 119.4(18) . . ?
C32 C31 C32B 16.0(16) . . ?
C36B C31 C36 18.5(12) . . ?
C32 C31 C36 120.9(13) . . ?
C32B C31 C36 122.5(17) . . ?
C36B C31 Sb1 125.3(10) . . ?
C32 C31 Sb1 119.2(11) . . ?
C32B C31 Sb1 115.2(15) . . ?
C36 C31 Sb1 119.9(8) . . ?
C52B C51 C56B 119.7(14) . . ?
C52B C51 C56 114.0(13) . . ?
C56B C51 C56 19.1(9) . . ?
C52B C51 C52 20.1(9) . . ?
C56B C51 C52 116.6(13) . . ?
C56 C51 C52 118.4(13) . . ?
C52B C51 P1 116.1(10) . . ?
C56B C51 P1 124.2(11) . . ?
C56 C51 P1 124.8(10) . . ?
C52 C51 P1 116.7(8) . . ?
C53B C54 C55 117.7(14) . . ?
C53B C54 C55B 120.9(13) . . ?
C55 C54 C55B 20.4(9) . . ?
C53B C54 C53 19.6(10) . . ?
C55 C54 C53 118.7(12) . . ?
C55B C54 C53 114.2(11) . . ?
C31 C32 C33 121(2) . . ?
C34 C33 C32 117(2) . . ?
C35 C34 C33 122(2) . . ?
C34 C35 C36 121.0(17) . . ?
C35 C36 C31 117.5(13) . . ?
C33B C32B C31 117(3) . . ?
C34B C33B C32B 126(3) . . ?
C33B C34B C35B 117(3) . . ?
C34B C35B C36B 120(2) . . ?
C31 C36B C35B 120.7(17) . . ?
C53 C52 C51 120.1(16) . . ?
C52 C53 C54 121.5(15) . . ?
C54 C55 C56 120.6(18) . . ?
C55 C56 C51 120.7(18) . . ?
C51 C52B C53B 121.0(18) . . ?
C54 C53B C52B 118.4(18) . . ?
C54 C55B C56B 120.2(19) . . ?
C51 C56B C55B 120(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_dt1_2-p-1
_database_code_depnum_ccdc_archive 'CCDC 1483468'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H14 F10 P Sb'
_chemical_formula_weight         717.13

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'
Sb Sb -0.5866 1.5461 '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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7580(5)
_cell_length_b                   11.0777(5)
_cell_length_c                   12.9446(6)
_cell_angle_alpha                108.732(3)
_cell_angle_beta                 90.137(3)
_cell_angle_gamma                115.760(3)
_cell_volume                     1297.41(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5965
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      23.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.218
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36352
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         28.28
_reflns_number_total             6438
_reflns_number_gt                5228
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0317P)²+0.6378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6438
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.77029(2) 0.80979(2) 0.701382(17) 0.01756(7) Uani 1 1 d . . .
P1 P 0.78930(8) 0.84949(8) 0.46422(6) 0.01763(17) Uani 1 1 d . . .
C12 C 0.6090(3) 0.7347(3) 0.4755(2) 0.0181(6) Uani 1 1 d . . .
C11 C 0.5875(3) 0.7196(3) 0.5783(2) 0.0181(6) Uani 1 1 d . . .
C16 C 0.4534(3) 0.6342(3) 0.5932(3) 0.0200(6) Uani 1 1 d . . .
H16 H 0.4392 0.6208 0.6619 0.024 Uiso 1 1 calc R . .
C15 C 0.3408(3) 0.5688(3) 0.5082(3) 0.0205(7) Uani 1 1 d . . .
H15 H 0.2494 0.5125 0.5194 0.025 Uiso 1 1 calc R . .
C14 C 0.3610(3) 0.5853(3) 0.4073(3) 0.0207(6) Uani 1 1 d . . .
H14 H 0.2835 0.5405 0.3493 0.025 Uiso 1 1 calc R . .
C13 C 0.4949(3) 0.6675(3) 0.3906(3) 0.0212(7) Uani 1 1 d . . .
H13 H 0.5086 0.6778 0.3208 0.025 Uiso 1 1 calc R . .
C21 C 0.8511(3) 0.7203(3) 0.3913(2) 0.0187(6) Uani 1 1 d . . .
C22 C 0.7845(3) 0.6100(3) 0.2889(3) 0.0229(7) Uani 1 1 d . . .
H22 H 0.7035 0.6012 0.2509 0.027 Uiso 1 1 calc R . .
C23 C 0.8365(4) 0.5138(4) 0.2429(3) 0.0282(8) Uani 1 1 d . . .
H23 H 0.7913 0.4394 0.1732 0.034 Uiso 1 1 calc R . .
C24 C 0.9541(4) 0.5253(4) 0.2979(3) 0.0305(8) Uani 1 1 d . . .
H24 H 0.9888 0.4584 0.2663 0.037 Uiso 1 1 calc R . .
C25 C 1.0210(4) 0.6346(4) 0.3992(3) 0.0284(8) Uani 1 1 d . . .
H25 H 1.1016 0.6427 0.4371 0.034 Uiso 1 1 calc R . .
C26 C 0.9701(3) 0.7320(3) 0.4450(3) 0.0214(7) Uani 1 1 d . . .
H26 H 1.0171 0.8076 0.5140 0.026 Uiso 1 1 calc R . .
C31 C 0.7641(3) 0.9227(3) 0.3619(2) 0.0188(6) Uani 1 1 d . . .
C32 C 0.6795(3) 0.9909(3) 0.3796(3) 0.0241(7) Uani 1 1 d . . .
H32 H 0.6282 0.9892 0.4392 0.029 Uiso 1 1 calc R . .
C33 C 0.6693(4) 1.0609(4) 0.3113(3) 0.0291(8) Uani 1 1 d . . .
H33 H 0.6104 1.1061 0.3239 0.035 Uiso 1 1 calc R . .
C34 C 0.7442(4) 1.0659(4) 0.2248(3) 0.0299(8) Uani 1 1 d . . .
H34 H 0.7376 1.1148 0.1784 0.036 Uiso 1 1 calc R . .
C35 C 0.8286(3) 0.9992(4) 0.2067(3) 0.0268(7) Uani 1 1 d . . .
H35 H 0.8800 1.0019 0.1472 0.032 Uiso 1 1 calc R . .
C36 C 0.8393(3) 0.9278(3) 0.2749(3) 0.0221(7) Uani 1 1 d . . .
H36 H 0.8981 0.8826 0.2619 0.027 Uiso 1 1 calc R . .
C41 C 0.7995(3) 1.0276(3) 0.7812(2) 0.0180(6) Uani 1 1 d . . .
F42 F 0.9201(2) 1.0377(2) 0.93958(15) 0.0271(4) Uani 1 1 d . . .
C42 C 0.8695(3) 1.1009(3) 0.8895(3) 0.0200(6) Uani 1 1 d . . .
F43 F 0.9471(2) 1.2975(2) 1.05911(16) 0.0338(5) Uani 1 1 d . . .
C43 C 0.8875(3) 1.2360(4) 0.9521(3) 0.0241(7) Uani 1 1 d . . .
F44 F 0.8495(2) 1.4341(2) 0.96527(17) 0.0344(5) Uani 1 1 d . . .
C44 C 0.8373(3) 1.3048(3) 0.9051(3) 0.0241(7) Uani 1 1 d . . .
F45 F 0.7176(2) 1.3027(2) 0.75229(16) 0.0307(5) Uani 1 1 d . . .
C45 C 0.7689(3) 1.2368(3) 0.7969(3) 0.0224(7) Uani 1 1 d . . .
F46 F 0.6768(2) 1.0387(2) 0.63484(15) 0.0284(4) Uani 1 1 d . . .
C46 C 0.7502(3) 1.1000(3) 0.7380(2) 0.0204(7) Uani 1 1 d . . .
C51 C 0.6563(3) 0.7525(3) 0.8330(2) 0.0193(6) Uani 1 1 d . . .
F52 F 0.7888(2) 0.6361(2) 0.85330(16) 0.0306(5) Uani 1 1 d . . .
C52 C 0.6949(3) 0.6836(3) 0.8889(3) 0.0214(7) Uani 1 1 d . . .
F53 F 0.6885(2) 0.5990(2) 1.03630(16) 0.0402(5) Uani 1 1 d . . .
C53 C 0.6453(4) 0.6638(3) 0.9831(3) 0.0268(7) Uani 1 1 d . . .
F54 F 0.5009(2) 0.6936(2) 1.11510(16) 0.0422(6) Uani 1 1 d . . .
C54 C 0.5506(4) 0.7118(4) 1.0237(3) 0.0298(8) Uani 1 1 d . . .
F55 F 0.4169(2) 0.8286(2) 1.00933(17) 0.0385(5) Uani 1 1 d . . .
C55 C 0.5089(3) 0.7802(4) 0.9702(3) 0.0255(7) Uani 1 1 d . . .
F56 F 0.5169(2) 0.8677(2) 0.82824(16) 0.0290(4) Uani 1 1 d . . .
C56 C 0.5618(3) 0.7994(3) 0.8761(3) 0.0222(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C11 2.159(3) . ?
Sb1 C41 2.174(3) . ?
Sb1 C51 2.199(3) . ?
P1 C21 1.829(3) . ?
P1 C31 1.834(3) . ?
P1 C12 1.838(3) . ?
C12 C13 1.393(4) . ?
C12 C11 1.402(4) . ?
C11 C16 1.394(4) . ?
C16 C15 1.387(4) . ?
C15 C14 1.380(4) . ?
C14 C13 1.393(4) . ?
C21 C26 1.390(4) . ?
C21 C22 1.399(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.387(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.385(4) . ?
C31 C36 1.389(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.377(5) . ?
C35 C36 1.395(4) . ?
C41 C46 1.377(4) . ?
C41 C42 1.387(4) . ?
F42 C42 1.351(3) . ?
C42 C43 1.379(4) . ?
F43 C43 1.344(4) . ?
C43 C44 1.378(4) . ?
F44 C44 1.339(3) . ?
C44 C45 1.380(5) . ?
F45 C45 1.339(3) . ?
C45 C46 1.382(4) . ?
F46 C46 1.346(4) . ?
C51 C56 1.374(4) . ?
C51 C52 1.383(4) . ?
F52 C52 1.348(3) . ?
C52 C53 1.375(4) . ?
F53 C53 1.345(4) . ?
C53 C54 1.375(5) . ?
F54 C54 1.338(3) . ?
C54 C55 1.374(5) . ?
F55 C55 1.346(4) . ?
C55 C56 1.384(4) . ?
F56 C56 1.345(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Sb1 C41 101.11(11) . . ?
C11 Sb1 C51 96.24(11) . . ?
C41 Sb1 C51 88.68(11) . . ?
C21 P1 C31 104.76(14) . . ?
C21 P1 C12 103.26(13) . . ?
C31 P1 C12 102.83(14) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 P1 124.3(2) . . ?
C11 C12 P1 116.4(2) . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 Sb1 122.4(2) . . ?
C12 C11 Sb1 117.5(2) . . ?
C15 C16 C11 120.3(3) . . ?
C14 C15 C16 120.2(3) . . ?
C15 C14 C13 120.0(3) . . ?
C12 C13 C14 120.4(3) . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 P1 116.4(2) . . ?
C22 C21 P1 124.5(2) . . ?
C23 C22 C21 120.0(3) . . ?
C22 C23 C24 120.5(3) . . ?
C25 C24 C23 119.8(3) . . ?
C26 C25 C24 119.9(3) . . ?
C25 C26 C21 120.7(3) . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 P1 122.2(2) . . ?
C32 C31 P1 118.6(2) . . ?
C33 C32 C31 120.7(3) . . ?
C32 C33 C34 120.6(3) . . ?
C35 C34 C33 119.3(3) . . ?
C34 C35 C36 120.6(3) . . ?
C31 C36 C35 120.2(3) . . ?
C46 C41 C42 115.5(3) . . ?
C46 C41 Sb1 127.1(2) . . ?
C42 C41 Sb1 117.4(2) . . ?
F42 C42 C43 116.9(3) . . ?
F42 C42 C41 119.8(3) . . ?
C43 C42 C41 123.3(3) . . ?
F43 C43 C44 120.0(3) . . ?
F43 C43 C42 120.7(3) . . ?
C44 C43 C42 119.2(3) . . ?
F44 C44 C43 120.2(3) . . ?
F44 C44 C45 120.3(3) . . ?
C43 C44 C45 119.4(3) . . ?
F45 C45 C44 119.2(3) . . ?
F45 C45 C46 121.1(3) . . ?
C44 C45 C46 119.6(3) . . ?
F46 C46 C41 121.2(3) . . ?
F46 C46 C45 115.8(3) . . ?
C41 C46 C45 123.0(3) . . ?
C56 C51 C52 115.8(3) . . ?
C56 C51 Sb1 124.3(2) . . ?
C52 C51 Sb1 119.1(2) . . ?
F52 C52 C53 117.0(3) . . ?
F52 C52 C51 119.8(3) . . ?
C53 C52 C51 123.2(3) . . ?
F53 C53 C54 119.6(3) . . ?
F53 C53 C52 121.1(3) . . ?
C54 C53 C52 119.3(3) . . ?
F54 C54 C55 120.3(3) . . ?
F54 C54 C53 120.3(3) . . ?
C55 C54 C53 119.4(3) . . ?
F55 C55 C54 120.0(3) . . ?
F55 C55 C56 120.2(3) . . ?
C54 C55 C56 119.8(3) . . ?
F56 C56 C51 120.8(3) . . ?
F56 C56 C55 116.7(3) . . ?
C51 C56 C55 122.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_dt3_p-1
_database_code_depnum_ccdc_archive 'CCDC 1483469'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H14 Cl4 F10 O2 P Sb'
_chemical_formula_weight         962.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.129(3)
_cell_length_b                   13.412(3)
_cell_length_c                   14.339(4)
_cell_angle_alpha                99.327(6)
_cell_angle_beta                 96.206(6)
_cell_angle_gamma                110.765(6)
_cell_volume                     1768.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8193
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8387
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30144
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.87
_reflns_number_total             8391
_reflns_number_gt                7096
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.1631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8391
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.256077(17) -0.125249(13) 0.240640(12) 0.02003(6) Uani 1 1 d . . .
P1 P 0.28844(7) -0.31411(5) 0.14779(5) 0.02208(14) Uani 1 1 d . . .
C11 C 0.4632(3) -0.1340(2) 0.27449(18) 0.0208(5) Uani 1 1 d . . .
C12 C 0.4605(3) -0.2333(2) 0.22481(19) 0.0224(5) Uani 1 1 d . . .
C13 C 0.5826(3) -0.2589(2) 0.2368(2) 0.0307(6) Uani 1 1 d . . .
H13 H 0.5817 -0.3263 0.2029 0.037 Uiso 1 1 calc R . .
C14 C 0.7056(3) -0.1846(2) 0.2990(2) 0.0342(7) Uani 1 1 d . . .
H14 H 0.7898 -0.2006 0.3068 0.041 Uiso 1 1 calc R . .
C15 C 0.7060(3) -0.0869(2) 0.3499(2) 0.0294(6) Uani 1 1 d . . .
H15 H 0.7899 -0.0374 0.3934 0.035 Uiso 1 1 calc R . .
C16 C 0.5856(3) -0.0612(2) 0.33781(19) 0.0253(6) Uani 1 1 d . . .
H16 H 0.5866 0.0058 0.3725 0.030 Uiso 1 1 calc R . .
O42 O 0.05672(18) -0.15611(15) 0.17168(13) 0.0248(4) Uani 1 1 d . . .
O41 O 0.30599(18) -0.06524(14) 0.12012(13) 0.0228(4) Uani 1 1 d . . .
C41 C 0.0541(3) -0.1384(2) 0.08220(19) 0.0206(5) Uani 1 1 d . . .
C42 C 0.1877(3) -0.08871(19) 0.05426(18) 0.0197(5) Uani 1 1 d . . .
C43 C 0.1909(3) -0.06827(19) -0.03713(19) 0.0213(5) Uani 1 1 d . . .
C44 C 0.0627(3) -0.09514(19) -0.10061(19) 0.0227(5) Uani 1 1 d . . .
C45 C -0.0694(3) -0.1461(2) -0.07371(19) 0.0226(5) Uani 1 1 d . . .
C46 C -0.0727(3) -0.1685(2) 0.01794(19) 0.0222(5) Uani 1 1 d . . .
Cl43 Cl 0.35369(7) -0.00982(6) -0.07200(5) 0.03034(15) Uani 1 1 d . . .
Cl44 Cl 0.06861(8) -0.06551(6) -0.21325(5) 0.03305(16) Uani 1 1 d . . .
Cl45 Cl -0.22749(7) -0.18060(6) -0.15208(5) 0.03282(16) Uani 1 1 d . . .
Cl46 Cl -0.23358(7) -0.23169(6) 0.05317(5) 0.03253(16) Uani 1 1 d . . .
C21 C 0.2842(3) 0.0319(2) 0.32601(19) 0.0240(6) Uani 1 1 d . . .
C22 C 0.4042(3) 0.1246(2) 0.3285(2) 0.0285(6) Uani 1 1 d . . .
C23 C 0.4242(3) 0.2260(2) 0.3817(2) 0.0367(7) Uani 1 1 d . . .
C24 C 0.3213(4) 0.2366(2) 0.4339(2) 0.0415(8) Uani 1 1 d . . .
C25 C 0.2001(4) 0.1475(3) 0.4317(2) 0.0357(7) Uani 1 1 d . . .
C26 C 0.1838(3) 0.0468(2) 0.3785(2) 0.0281(6) Uani 1 1 d . . .
F22 F 0.50504(17) 0.11854(13) 0.27587(13) 0.0352(4) Uani 1 1 d . . .
F23 F 0.5407(2) 0.31462(14) 0.38220(15) 0.0559(6) Uani 1 1 d . . .
F24 F 0.3391(3) 0.33433(15) 0.48637(15) 0.0625(6) Uani 1 1 d . . .
F25 F 0.0976(2) 0.15780(17) 0.47997(14) 0.0529(5) Uani 1 1 d . . .
F26 F 0.06270(17) -0.03832(13) 0.37926(12) 0.0356(4) Uani 1 1 d . . .
C31 C 0.1488(3) -0.2271(2) 0.33574(19) 0.0229(5) Uani 1 1 d . . .
C32 C 0.0209(3) -0.3179(2) 0.3088(2) 0.0282(6) Uani 1 1 d . . .
C33 C -0.0400(3) -0.3781(2) 0.3732(2) 0.0366(7) Uani 1 1 d . . .
C34 C 0.0256(4) -0.3495(3) 0.4670(2) 0.0384(7) Uani 1 1 d . . .
C35 C 0.1537(3) -0.2604(2) 0.4969(2) 0.0345(7) Uani 1 1 d . . .
C36 C 0.2125(3) -0.2023(2) 0.4310(2) 0.0278(6) Uani 1 1 d . . .
F32 F -0.04905(18) -0.35077(14) 0.21752(12) 0.0389(4) Uani 1 1 d . . .
F33 F -0.1646(2) -0.46467(16) 0.34424(15) 0.0570(6) Uani 1 1 d . . .
F34 F -0.0347(2) -0.40557(17) 0.53022(15) 0.0605(6) Uani 1 1 d . . .
F35 F 0.2168(2) -0.23001(17) 0.58944(13) 0.0529(5) Uani 1 1 d . . .
F36 F 0.33713(18) -0.11447(13) 0.46302(12) 0.0365(4) Uani 1 1 d . . .
C51 C 0.3265(3) -0.3488(2) 0.02875(19) 0.0238(6) Uani 1 1 d . . .
C52 C 0.3716(3) -0.2660(2) -0.0203(2) 0.0300(6) Uani 1 1 d . . .
H52 H 0.3781 -0.1948 0.0076 0.036 Uiso 1 1 calc R . .
C53 C 0.4077(3) -0.2859(3) -0.1104(2) 0.0377(7) Uani 1 1 d . . .
H53 H 0.4394 -0.2285 -0.1437 0.045 Uiso 1 1 calc R . .
C54 C 0.3972(3) -0.3891(3) -0.1507(2) 0.0452(8) Uani 1 1 d . . .
H54 H 0.4224 -0.4032 -0.2121 0.054 Uiso 1 1 calc R . .
C55 C 0.3503(4) -0.4719(3) -0.1024(3) 0.0530(10) Uani 1 1 d . . .
H55 H 0.3417 -0.5434 -0.1312 0.064 Uiso 1 1 calc R . .
C56 C 0.3152(4) -0.4529(2) -0.0124(2) 0.0397(8) Uani 1 1 d . . .
H56 H 0.2839 -0.5106 0.0208 0.048 Uiso 1 1 calc R . .
C61 C 0.2121(3) -0.4402(2) 0.1886(2) 0.0267(6) Uani 1 1 d . . .
C62 C 0.0795(3) -0.5167(2) 0.1396(2) 0.0404(8) Uani 1 1 d . . .
H62 H 0.0347 -0.5046 0.0831 0.048 Uiso 1 1 calc R . .
C63 C 0.0122(4) -0.6106(3) 0.1725(3) 0.0476(9) Uani 1 1 d . . .
H63 H -0.0778 -0.6629 0.1383 0.057 Uiso 1 1 calc R . .
C64 C 0.0755(4) -0.6277(3) 0.2544(3) 0.0501(9) Uani 1 1 d . . .
H64 H 0.0291 -0.6916 0.2773 0.060 Uiso 1 1 calc R . .
C65 C 0.2069(4) -0.5523(3) 0.3036(3) 0.0515(9) Uani 1 1 d . . .
H65 H 0.2510 -0.5648 0.3600 0.062 Uiso 1 1 calc R . .
C66 C 0.2747(3) -0.4586(2) 0.2714(2) 0.0377(7) Uani 1 1 d . . .
H66 H 0.3646 -0.4066 0.3063 0.045 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O42 2.0173(18) . ?
Sb1 O41 2.0594(18) . ?
Sb1 C11 2.151(2) . ?
Sb1 C21 2.164(3) . ?
Sb1 C31 2.186(3) . ?
Sb1 P1 2.8081(9) . ?
P1 C12 1.813(3) . ?
P1 C51 1.814(3) . ?
P1 C61 1.814(3) . ?
C11 C16 1.388(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.398(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.381(4) . ?
O42 C41 1.341(3) . ?
O41 C42 1.348(3) . ?
C41 C46 1.385(4) . ?
C41 C42 1.414(3) . ?
C42 C43 1.383(4) . ?
C43 C44 1.396(3) . ?
C43 Cl43 1.724(3) . ?
C44 C45 1.399(4) . ?
C44 Cl44 1.727(3) . ?
C45 C46 1.396(4) . ?
C45 Cl45 1.720(3) . ?
C46 Cl46 1.722(3) . ?
C21 C26 1.379(4) . ?
C21 C22 1.389(4) . ?
C22 F22 1.350(3) . ?
C22 C23 1.382(4) . ?
C23 F23 1.343(3) . ?
C23 C24 1.381(5) . ?
C24 F24 1.342(3) . ?
C24 C25 1.369(5) . ?
C25 F25 1.343(3) . ?
C25 C26 1.384(4) . ?
C26 F26 1.350(3) . ?
C31 C36 1.380(4) . ?
C31 C32 1.390(4) . ?
C32 F32 1.341(3) . ?
C32 C33 1.377(4) . ?
C33 F33 1.343(3) . ?
C33 C34 1.363(4) . ?
C34 F34 1.332(3) . ?
C34 C35 1.382(4) . ?
C35 F35 1.338(3) . ?
C35 C36 1.373(4) . ?
C36 F36 1.355(3) . ?
C51 C52 1.379(4) . ?
C51 C56 1.385(4) . ?
C52 C53 1.390(4) . ?
C53 C54 1.372(5) . ?
C54 C55 1.374(5) . ?
C55 C56 1.383(4) . ?
C61 C66 1.385(4) . ?
C61 C62 1.391(4) . ?
C62 C63 1.389(4) . ?
C63 C64 1.367(5) . ?
C64 C65 1.380(5) . ?
C65 C66 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O42 Sb1 O41 80.37(7) . . ?
O42 Sb1 C11 160.94(8) . . ?
O41 Sb1 C11 92.34(8) . . ?
O42 Sb1 C21 95.13(9) . . ?
O41 Sb1 C21 94.08(9) . . ?
C11 Sb1 C21 102.98(10) . . ?
O42 Sb1 C31 85.74(9) . . ?
O41 Sb1 C31 162.30(8) . . ?
C11 Sb1 C31 97.39(9) . . ?
C21 Sb1 C31 98.06(10) . . ?
O42 Sb1 P1 98.25(6) . . ?
O41 Sb1 P1 86.17(5) . . ?
C11 Sb1 P1 63.49(7) . . ?
C21 Sb1 P1 166.46(7) . . ?
C31 Sb1 P1 85.02(7) . . ?
C12 P1 C51 106.23(12) . . ?
C12 P1 C61 107.87(13) . . ?
C51 P1 C61 107.66(12) . . ?
C12 P1 Sb1 75.15(8) . . ?
C51 P1 Sb1 130.25(9) . . ?
C61 P1 Sb1 119.34(9) . . ?
C16 C11 C12 120.4(2) . . ?
C16 C11 Sb1 130.08(19) . . ?
C12 C11 Sb1 109.41(17) . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 P1 111.91(19) . . ?
C13 C12 P1 128.1(2) . . ?
C14 C13 C12 119.1(3) . . ?
C13 C14 C15 120.4(3) . . ?
C16 C15 C14 120.6(3) . . ?
C15 C16 C11 119.4(2) . . ?
C41 O42 Sb1 113.06(15) . . ?
C42 O41 Sb1 111.86(15) . . ?
O42 C41 C46 122.4(2) . . ?
O42 C41 C42 117.3(2) . . ?
C46 C41 C42 120.3(2) . . ?
O41 C42 C43 123.9(2) . . ?
O41 C42 C41 116.5(2) . . ?
C43 C42 C41 119.5(2) . . ?
C42 C43 C44 120.0(2) . . ?
C42 C43 Cl43 119.6(2) . . ?
C44 C43 Cl43 120.4(2) . . ?
C43 C44 C45 120.5(2) . . ?
C43 C44 Cl44 119.4(2) . . ?
C45 C44 Cl44 120.1(2) . . ?
C46 C45 C44 119.5(2) . . ?
C46 C45 Cl45 119.8(2) . . ?
C44 C45 Cl45 120.7(2) . . ?
C41 C46 C45 120.1(2) . . ?
C41 C46 Cl46 119.2(2) . . ?
C45 C46 Cl46 120.7(2) . . ?
C26 C21 C22 116.2(2) . . ?
C26 C21 Sb1 122.6(2) . . ?
C22 C21 Sb1 121.2(2) . . ?
F22 C22 C23 117.3(3) . . ?
F22 C22 C21 120.3(2) . . ?
C23 C22 C21 122.3(3) . . ?
F23 C23 C24 119.6(3) . . ?
F23 C23 C22 121.2(3) . . ?
C24 C23 C22 119.3(3) . . ?
F24 C24 C25 119.7(3) . . ?
F24 C24 C23 120.2(3) . . ?
C25 C24 C23 120.1(3) . . ?
F25 C25 C24 120.4(3) . . ?
F25 C25 C26 120.3(3) . . ?
C24 C25 C26 119.3(3) . . ?
F26 C26 C21 120.4(2) . . ?
F26 C26 C25 116.8(3) . . ?
C21 C26 C25 122.7(3) . . ?
C36 C31 C32 115.6(3) . . ?
C36 C31 Sb1 118.57(19) . . ?
C32 C31 Sb1 125.8(2) . . ?
F32 C32 C33 116.9(2) . . ?
F32 C32 C31 120.8(3) . . ?
C33 C32 C31 122.3(3) . . ?
F33 C33 C34 119.6(3) . . ?
F33 C33 C32 120.4(3) . . ?
C34 C33 C32 120.0(3) . . ?
F34 C34 C33 120.3(3) . . ?
F34 C34 C35 120.0(3) . . ?
C33 C34 C35 119.7(3) . . ?
F35 C35 C36 120.9(3) . . ?
F35 C35 C34 120.0(3) . . ?
C36 C35 C34 119.1(3) . . ?
F36 C36 C35 117.5(3) . . ?
F36 C36 C31 119.2(2) . . ?
C35 C36 C31 123.3(3) . . ?
C52 C51 C56 119.8(3) . . ?
C52 C51 P1 117.5(2) . . ?
C56 C51 P1 122.7(2) . . ?
C51 C52 C53 120.5(3) . . ?
C54 C53 C52 119.6(3) . . ?
C53 C54 C55 119.9(3) . . ?
C54 C55 C56 121.1(3) . . ?
C55 C56 C51 119.1(3) . . ?
C66 C61 C62 118.9(3) . . ?
C66 C61 P1 122.3(2) . . ?
C62 C61 P1 118.5(2) . . ?
C63 C62 C61 120.5(3) . . ?
C64 C63 C62 119.9(3) . . ?
C63 C64 C65 120.0(3) . . ?
C64 C65 C66 120.5(3) . . ?
C65 C66 C61 120.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_dt3_3_P-1
_database_code_depnum_ccdc_archive 'CCDC 1483470'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H26 Cl4 O3 P Sb'
_chemical_formula_weight         813.10

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

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

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

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

_cell_length_a                   11.241(4)
_cell_length_b                   12.544(4)
_cell_length_c                   13.673(4)
_cell_angle_alpha                73.997(4)
_cell_angle_beta                 71.620(4)
_cell_angle_gamma                64.203(4)
_cell_volume                     1625.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3690
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      22.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.265
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34958
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7451
_reflns_number_gt                5275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+0.7424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7451
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.79965(3) 0.70997(3) 0.69255(2) 0.01791(10) Uani 1 1 d . . . . .
P1 P 0.44953(12) 0.72330(11) 0.73238(9) 0.0176(3) Uani 1 1 d . . . . .
O1 O 0.6116(3) 0.8403(3) 0.6863(2) 0.0215(7) Uani 1 1 d . . . . .
C1 C 0.4948(5) 0.8325(4) 0.7579(3) 0.0203(10) Uani 1 1 d . . . . .
H1A H 0.4192 0.9119 0.7535 0.024 Uiso 1 1 calc R U . . .
H1B H 0.5102 0.8096 0.8295 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7297(5) 0.5732(4) 0.6946(3) 0.0184(10) Uani 1 1 d . . . . .
C12 C 0.5939(5) 0.5854(4) 0.7160(3) 0.0174(10) Uani 1 1 d . . . . .
C13 C 0.5620(5) 0.4879(4) 0.7214(3) 0.0219(10) Uani 1 1 d . . . . .
H13 H 0.4698 0.4976 0.7360 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6621(5) 0.3788(4) 0.7058(4) 0.0250(11) Uani 1 1 d . . . . .
H14 H 0.6392 0.3128 0.7103 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7968(5) 0.3636(4) 0.6834(4) 0.0252(11) Uani 1 1 d . . . . .
H15 H 0.8669 0.2880 0.6713 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8276(5) 0.4607(4) 0.6788(3) 0.0215(10) Uani 1 1 d . . . . .
H16 H 0.9203 0.4496 0.6642 0.026 Uiso 1 1 calc R U . . .
C21 C 1.0001(5) 0.5892(4) 0.7080(4) 0.0237(11) Uani 1 1 d . . . . .
C22 C 1.0343(5) 0.5399(5) 0.8043(4) 0.0308(12) Uani 1 1 d . . . . .
H22 H 0.9670 0.5607 0.8662 0.037 Uiso 1 1 calc R U . . .
C23 C 1.1633(6) 0.4618(5) 0.8116(4) 0.0397(14) Uani 1 1 d . . . . .
H23 H 1.1845 0.4290 0.8782 0.048 Uiso 1 1 calc R U . . .
C24 C 1.2622(6) 0.4304(5) 0.7231(5) 0.0369(14) Uani 1 1 d . . . . .
H24 H 1.3510 0.3750 0.7290 0.044 Uiso 1 1 calc R U . . .
C25 C 1.2334(5) 0.4789(5) 0.6260(4) 0.0300(12) Uani 1 1 d . . . . .
H25 H 1.3018 0.4586 0.5645 0.036 Uiso 1 1 calc R U . . .
C26 C 1.1020(5) 0.5581(4) 0.6197(4) 0.0252(11) Uani 1 1 d . . . . .
H26 H 1.0814 0.5920 0.5529 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8431(5) 0.7813(4) 0.5303(3) 0.0184(10) Uani 1 1 d . . . . .
C32 C 0.8907(5) 0.8731(4) 0.4967(4) 0.0247(11) Uani 1 1 d . . . . .
H32 H 0.9166 0.8973 0.5441 0.030 Uiso 1 1 calc R U . . .
C33 C 0.9002(5) 0.9293(4) 0.3943(4) 0.0265(11) Uani 1 1 d . . . . .
H33 H 0.9308 0.9936 0.3717 0.032 Uiso 1 1 calc R U . . .
C34 C 0.8659(5) 0.8933(4) 0.3243(4) 0.0281(12) Uani 1 1 d . . . . .
H34 H 0.8742 0.9319 0.2536 0.034 Uiso 1 1 calc R U . . .
C35 C 0.8194(5) 0.8012(5) 0.3565(4) 0.0282(12) Uani 1 1 d . . . . .
H35 H 0.7952 0.7763 0.3085 0.034 Uiso 1 1 calc R U . . .
C36 C 0.8083(5) 0.7457(5) 0.4596(3) 0.0267(12) Uani 1 1 d . . . . .
H36 H 0.7764 0.6822 0.4823 0.032 Uiso 1 1 calc R U . . .
O41 O 0.8350(3) 0.8395(3) 0.7339(2) 0.0205(7) Uani 1 1 d . . . . .
C41 C 0.7769(5) 0.8530(4) 0.8331(3) 0.0182(10) Uani 1 1 d . . . . .
O42 O 0.7218(3) 0.6880(3) 0.8533(2) 0.0214(7) Uani 1 1 d . . . . .
C42 C 0.7135(5) 0.7746(4) 0.8970(3) 0.0177(10) Uani 1 1 d . . . . .
Cl43 Cl 0.55106(12) 0.70466(11) 1.06640(8) 0.0251(3) Uani 1 1 d . . . . .
C43 C 0.6429(5) 0.7922(4) 0.9968(3) 0.0200(10) Uani 1 1 d . . . . .
Cl44 Cl 0.56262(13) 0.89492(11) 1.16890(9) 0.0279(3) Uani 1 1 d . . . . .
C44 C 0.6460(5) 0.8790(4) 1.0411(3) 0.0207(10) Uani 1 1 d . . . . .
Cl45 Cl 0.73563(13) 1.04802(11) 1.03590(9) 0.0287(3) Uani 1 1 d . . . . .
C45 C 0.7156(4) 0.9505(4) 0.9818(3) 0.0192(10) Uani 1 1 d . . . . .
Cl46 Cl 0.85925(12) 1.03243(11) 0.80122(9) 0.0244(3) Uani 1 1 d . . . . .
C46 C 0.7781(5) 0.9385(4) 0.8772(3) 0.0199(10) Uani 1 1 d . . . . .
C51 C 0.3889(5) 0.7782(4) 0.6151(3) 0.0210(10) Uani 1 1 d . . . . .
C52 C 0.4392(5) 0.8553(4) 0.5368(3) 0.0223(11) Uani 1 1 d . . . . .
H52 H 0.5019 0.8807 0.5472 0.027 Uiso 1 1 calc R U . . .
C53 C 0.3977(5) 0.8951(4) 0.4432(4) 0.0280(12) Uani 1 1 d . . . . .
H53 H 0.4310 0.9486 0.3897 0.034 Uiso 1 1 calc R U . . .
C54 C 0.3080(6) 0.8568(4) 0.4284(4) 0.0322(13) Uani 1 1 d . . . . .
H54 H 0.2795 0.8838 0.3644 0.039 Uiso 1 1 calc R U . . .
C55 C 0.2596(6) 0.7798(5) 0.5058(4) 0.0325(13) Uani 1 1 d . . . . .
H55 H 0.1980 0.7539 0.4943 0.039 Uiso 1 1 calc R U . . .
C56 C 0.2981(5) 0.7391(4) 0.5996(4) 0.0286(12) Uani 1 1 d . . . . .
H56 H 0.2639 0.6857 0.6526 0.034 Uiso 1 1 calc R U . . .
C61 C 0.3230(5) 0.6985(4) 0.8429(3) 0.0181(10) Uani 1 1 d . . . . .
C62 C 0.3616(5) 0.6128(5) 0.9286(4) 0.0342(13) Uani 1 1 d . . . . .
H62 H 0.4542 0.5613 0.9246 0.041 Uiso 1 1 calc R U . . .
C63 C 0.2670(5) 0.6022(5) 1.0182(4) 0.0384(14) Uani 1 1 d . . . . .
H63 H 0.2946 0.5426 1.0758 0.046 Uiso 1 1 calc R U . . .
C64 C 0.1345(5) 0.6751(5) 1.0265(4) 0.0335(13) Uani 1 1 d . . . . .
H64 H 0.0692 0.6674 1.0892 0.040 Uiso 1 1 calc R U . . .
C65 C 0.0964(6) 0.7605(5) 0.9425(4) 0.0444(16) Uani 1 1 d . . . . .
H65 H 0.0039 0.8128 0.9480 0.053 Uiso 1 1 calc R U . . .
C66 C 0.1880(5) 0.7722(5) 0.8513(4) 0.0331(13) Uani 1 1 d . . . . .
H66 H 0.1589 0.8310 0.7937 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 2.044(3) . ?
Sb1 O41 2.080(3) . ?
Sb1 O42 2.082(3) . ?
Sb1 C31 2.136(4) . ?
Sb1 C21 2.138(5) . ?
Sb1 C11 2.168(5) . ?
P1 C61 1.781(5) . ?
P1 C51 1.784(5) . ?
P1 C12 1.793(5) . ?
P1 C1 1.800(5) . ?
O1 C1 1.393(5) . ?
C11 C16 1.384(6) . ?
C11 C12 1.406(6) . ?
C12 C13 1.395(6) . ?
C13 C14 1.361(6) . ?
C14 C15 1.383(7) . ?
C15 C16 1.385(6) . ?
C21 C26 1.386(7) . ?
C21 C22 1.387(6) . ?
C22 C23 1.368(7) . ?
C23 C24 1.374(8) . ?
C24 C25 1.376(7) . ?
C25 C26 1.390(7) . ?
C31 C32 1.382(6) . ?
C31 C36 1.384(6) . ?
C32 C33 1.377(6) . ?
C33 C34 1.375(7) . ?
C34 C35 1.378(7) . ?
C35 C36 1.383(6) . ?
O41 C41 1.329(5) . ?
C41 C46 1.374(6) . ?
C41 C42 1.408(6) . ?
O42 C42 1.335(5) . ?
C42 C43 1.368(6) . ?
Cl43 C43 1.723(5) . ?
C43 C44 1.401(6) . ?
Cl44 C44 1.724(5) . ?
C44 C45 1.373(6) . ?
Cl45 C45 1.714(5) . ?
C45 C46 1.398(6) . ?
Cl46 C46 1.721(5) . ?
C51 C52 1.387(6) . ?
C51 C56 1.399(6) . ?
C52 C53 1.388(6) . ?
C53 C54 1.376(7) . ?
C54 C55 1.371(7) . ?
C55 C56 1.375(6) . ?
C61 C66 1.378(6) . ?
C61 C62 1.392(6) . ?
C62 C63 1.364(7) . ?
C63 C64 1.354(7) . ?
C64 C65 1.372(7) . ?
C65 C66 1.363(7) . ?

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
O1 Sb1 O41 84.84(13) . . ?
O1 Sb1 O42 84.61(12) . . ?
O41 Sb1 O42 78.80(11) . . ?
O1 Sb1 C31 82.26(15) . . ?
O41 Sb1 C31 91.95(14) . . ?
O42 Sb1 C31 164.58(15) . . ?
O1 Sb1 C21 172.50(15) . . ?
O41 Sb1 C21 87.76(15) . . ?
O42 Sb1 C21 92.76(15) . . ?
C31 Sb1 C21 99.24(18) . . ?
O1 Sb1 C11 90.89(15) . . ?
O41 Sb1 C11 163.76(14) . . ?
O42 Sb1 C11 85.21(14) . . ?
C31 Sb1 C11 103.01(16) . . ?
C21 Sb1 C11 95.90(17) . . ?
C61 P1 C51 111.9(2) . . ?
C61 P1 C12 109.9(2) . . ?
C51 P1 C12 108.0(2) . . ?
C61 P1 C1 106.5(2) . . ?
C51 P1 C1 109.8(2) . . ?
C12 P1 C1 110.8(2) . . ?
C1 O1 Sb1 122.2(3) . . ?
O1 C1 P1 110.8(3) . . ?
C16 C11 C12 116.5(4) . . ?
C16 C11 Sb1 117.0(3) . . ?
C12 C11 Sb1 126.4(3) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 P1 114.3(3) . . ?
C11 C12 P1 124.9(3) . . ?
C14 C13 C12 120.5(4) . . ?
C13 C14 C15 120.4(4) . . ?
C14 C15 C16 118.8(5) . . ?
C11 C16 C15 123.0(4) . . ?
C26 C21 C22 117.5(5) . . ?
C26 C21 Sb1 119.9(3) . . ?
C22 C21 Sb1 122.6(4) . . ?
C23 C22 C21 121.1(5) . . ?
C22 C23 C24 120.4(5) . . ?
C23 C24 C25 120.4(5) . . ?
C24 C25 C26 118.6(5) . . ?
C21 C26 C25 121.9(5) . . ?
C32 C31 C36 119.3(4) . . ?
C32 C31 Sb1 120.6(3) . . ?
C36 C31 Sb1 119.7(3) . . ?
C33 C32 C31 119.8(5) . . ?
C34 C33 C32 120.7(5) . . ?
C33 C34 C35 120.2(4) . . ?
C34 C35 C36 119.1(5) . . ?
C35 C36 C31 120.9(5) . . ?
C41 O41 Sb1 112.1(3) . . ?
O41 C41 C46 123.2(4) . . ?
O41 C41 C42 118.7(4) . . ?
C46 C41 C42 118.2(4) . . ?
C42 O42 Sb1 112.8(3) . . ?
O42 C42 C43 123.2(4) . . ?
O42 C42 C41 116.5(4) . . ?
C43 C42 C41 120.2(4) . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 Cl43 118.3(4) . . ?
C44 C43 Cl43 121.1(3) . . ?
C45 C44 C43 119.5(4) . . ?
C45 C44 Cl44 120.8(4) . . ?
C43 C44 Cl44 119.8(4) . . ?
C44 C45 C46 119.5(4) . . ?
C44 C45 Cl45 121.1(3) . . ?
C46 C45 Cl45 119.4(3) . . ?
C41 C46 C45 121.7(4) . . ?
C41 C46 Cl46 118.8(3) . . ?
C45 C46 Cl46 119.5(4) . . ?
C52 C51 C56 120.3(4) . . ?
C52 C51 P1 118.8(4) . . ?
C56 C51 P1 120.7(4) . . ?
C51 C52 C53 119.8(4) . . ?
C54 C53 C52 119.7(5) . . ?
C55 C54 C53 120.2(4) . . ?
C54 C55 C56 121.6(5) . . ?
C55 C56 C51 118.4(5) . . ?
C66 C61 C62 118.5(4) . . ?
C66 C61 P1 121.3(4) . . ?
C62 C61 P1 119.7(4) . . ?
C63 C62 C61 120.3(5) . . ?
C64 C63 C62 121.1(5) . . ?
C63 C64 C65 118.6(5) . . ?
C66 C65 C64 121.7(5) . . ?
C65 C66 C61 119.7(5) . . ?

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.145

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_dt3_7_P-1
_database_code_depnum_ccdc_archive 'CCDC 1483471'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_dt3_7_P-1           
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          2 Check
RESPONSE: The two error/sigma values are only slightly over the B-level error threshold, at 10.90 and 10.38, respectively.
;
# Added during the CSD deposition process: Friday 03 June 2016 08:26 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39.50 H18.50 Cl11.50 F10 O3 P Sb'
_chemical_formula_weight         1291.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9283(6)
_cell_length_b                   13.9709(6)
_cell_length_c                   14.2499(7)
_cell_angle_alpha                102.466(2)
_cell_angle_beta                 110.100(2)
_cell_angle_gamma                106.711(2)
_cell_volume                     2336.40(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9235
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             1262
_exptl_transmission_factor_min   0.1524
_exptl_transmission_factor_max   0.1962
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.362
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92751
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13069
_reflns_number_gt                11537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+5.9663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13069
_refine_ls_number_parameters     678
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb -0.29488(2) -0.35208(2) -0.14626(2) 0.01862(7) Uani 1 1 d . . . . .
P1 P -0.59192(7) -0.51692(7) -0.26074(6) 0.02183(16) Uani 1 1 d . . . . .
O1 O -0.39794(19) -0.45210(17) -0.10466(18) 0.0212(4) Uani 1 1 d . . . . .
C1 C -0.4833(3) -0.5488(2) -0.1770(3) 0.0222(6) Uani 1 1 d . . . . .
H1A H -0.5118 -0.5927 -0.1390 0.027 Uiso 1 1 calc R U . . .
H1B H -0.4562 -0.5891 -0.2208 0.027 Uiso 1 1 calc R U . . .
O41 O -0.17376(19) -0.35171(17) -0.01495(17) 0.0202(4) Uani 1 1 d . . . . .
O42 O -0.27529(19) -0.48684(18) -0.21466(17) 0.0212(4) Uani 1 1 d . . . . .
C11 C -0.4284(3) -0.3783(3) -0.2974(3) 0.0236(6) Uani 1 1 d . . . . .
C12 C -0.5393(3) -0.4518(3) -0.3388(3) 0.0236(6) Uani 1 1 d . . . . .
C13 C -0.6178(3) -0.4678(3) -0.4395(3) 0.0289(7) Uani 1 1 d . . . . .
H13 H -0.6917 -0.5186 -0.4664 0.035 Uiso 1 1 calc R U . . .
C14 C -0.5889(3) -0.4104(3) -0.5007(3) 0.0324(7) Uani 1 1 d . . . . .
H14 H -0.6416 -0.4231 -0.5703 0.039 Uiso 1 1 calc R U . . .
C15 C -0.4817(3) -0.3342(3) -0.4584(3) 0.0333(8) Uani 1 1 d . . . . .
H15 H -0.4621 -0.2914 -0.4978 0.040 Uiso 1 1 calc R U . . .
C16 C -0.4023(3) -0.3193(3) -0.3592(3) 0.0282(7) Uani 1 1 d . . . . .
H16 H -0.3287 -0.2679 -0.3329 0.034 Uiso 1 1 calc R U . . .
C31 C -0.3161(3) -0.2271(2) -0.0464(3) 0.0247(6) Uani 1 1 d . . . . .
C32 C -0.3291(3) -0.2292(3) 0.0451(3) 0.0321(8) Uani 1 1 d . . . . .
C33 C -0.3581(4) -0.1549(3) 0.0978(4) 0.0431(10) Uani 1 1 d . . . . .
C34 C -0.3724(4) -0.0742(3) 0.0603(5) 0.0472(12) Uani 1 1 d . . . . .
C35 C -0.3579(3) -0.0679(3) -0.0286(4) 0.0398(10) Uani 1 1 d . . . . .
C36 C -0.3306(3) -0.1441(3) -0.0803(3) 0.0294(7) Uani 1 1 d . . . . .
C21 C -0.1544(3) -0.2558(3) -0.1676(3) 0.0227(6) Uani 1 1 d . . . . .
C22 C -0.0656(3) -0.1710(3) -0.0813(3) 0.0237(6) Uani 1 1 d . . . . .
C23 C 0.0352(3) -0.1206(3) -0.0827(3) 0.0274(7) Uani 1 1 d . . . . .
C24 C 0.0490(3) -0.1535(3) -0.1730(3) 0.0314(7) Uani 1 1 d . . . . .
C25 C -0.0365(3) -0.2364(3) -0.2607(3) 0.0311(7) Uani 1 1 d . . . . .
C26 C -0.1352(3) -0.2867(3) -0.2562(3) 0.0264(6) Uani 1 1 d . . . . .
C41 C -0.1665(2) -0.4466(2) -0.0321(2) 0.0179(5) Uani 1 1 d . . . . .
C42 C -0.2211(2) -0.5191(2) -0.1384(2) 0.0189(5) Uani 1 1 d . . . . .
C43 C -0.2190(3) -0.6198(3) -0.1589(2) 0.0218(6) Uani 1 1 d . . . . .
C44 C -0.1619(3) -0.6493(2) -0.0757(3) 0.0213(6) Uani 1 1 d . . . . .
C45 C -0.1069(2) -0.5775(2) 0.0281(2) 0.0198(5) Uani 1 1 d . . . . .
C46 C -0.1092(2) -0.4758(2) 0.0498(2) 0.0191(5) Uani 1 1 d . . . . .
C51 C -0.7140(3) -0.6362(3) -0.3431(3) 0.0271(6) Uani 1 1 d . . . . .
C52 C -0.8180(3) -0.6406(3) -0.3541(4) 0.0390(9) Uani 1 1 d . . . . .
H52 H -0.8258 -0.5795 -0.3185 0.047 Uiso 1 1 calc R U . . .
C53 C -0.9103(4) -0.7345(4) -0.4174(4) 0.0496(11) Uani 1 1 d . . . . .
H53 H -0.9820 -0.7374 -0.4262 0.060 Uiso 1 1 calc R U . . .
C54 C -0.8996(4) -0.8236(4) -0.4676(4) 0.0435(10) Uani 1 1 d . . . . .
H54 H -0.9639 -0.8873 -0.5116 0.052 Uiso 1 1 calc R U . . .
C55 C -0.7964(4) -0.8214(4) -0.4548(4) 0.0532(12) Uani 1 1 d . . . . .
H55 H -0.7893 -0.8838 -0.4885 0.064 Uiso 1 1 calc R U . . .
C56 C -0.7033(4) -0.7280(4) -0.3928(4) 0.0500(12) Uani 1 1 d . . . . .
H56 H -0.6319 -0.7260 -0.3838 0.060 Uiso 1 1 calc R U . . .
C61 C -0.6187(3) -0.4229(3) -0.1772(3) 0.0218(6) Uani 1 1 d . . . . .
C62 C -0.6285(3) -0.4379(2) -0.0866(2) 0.0213(6) Uani 1 1 d . . . . .
H62 H -0.6228 -0.4988 -0.0698 0.026 Uiso 1 1 calc R U . . .
C63 C -0.6467(3) -0.3624(3) -0.0214(3) 0.0243(6) Uani 1 1 d . . . . .
H63 H -0.6527 -0.3715 0.0408 0.029 Uiso 1 1 calc R U . . .
C64 C -0.6562(3) -0.2739(3) -0.0464(3) 0.0318(7) Uani 1 1 d . . . . .
H64 H -0.6682 -0.2225 -0.0012 0.038 Uiso 1 1 calc R U . . .
C65 C -0.6481(4) -0.2604(3) -0.1372(4) 0.0430(10) Uani 1 1 d . . . . .
H65 H -0.6563 -0.2006 -0.1551 0.052 Uiso 1 1 calc R U . . .
C66 C -0.6279(4) -0.3339(3) -0.2019(4) 0.0373(9) Uani 1 1 d . . . . .
H66 H -0.6204 -0.3236 -0.2631 0.045 Uiso 1 1 calc R U . . .
F32 F -0.3138(2) -0.30333(17) 0.08801(18) 0.0373(5) Uani 1 1 d . . . . .
F33 F -0.3721(3) -0.1607(2) 0.1846(3) 0.0672(10) Uani 1 1 d . . . . .
F34 F -0.4000(3) -0.0023(2) 0.1109(3) 0.0701(11) Uani 1 1 d . . . . .
F35 F -0.3698(2) 0.01107(19) -0.0641(3) 0.0548(8) Uani 1 1 d . . . . .
F36 F -0.31720(19) -0.13455(17) -0.16706(19) 0.0336(5) Uani 1 1 d . . . . .
F22 F -0.07341(17) -0.13663(15) 0.01015(16) 0.0265(4) Uani 1 1 d . . . . .
F23 F 0.11938(18) -0.04220(17) 0.0048(2) 0.0342(5) Uani 1 1 d . . . . .
F24 F 0.1468(2) -0.1069(2) -0.1747(2) 0.0417(6) Uani 1 1 d . . . . .
F25 F -0.0223(2) -0.2693(2) -0.3485(2) 0.0435(6) Uani 1 1 d . . . . .
F26 F -0.21331(19) -0.37108(18) -0.34342(17) 0.0326(4) Uani 1 1 d . . . . .
Cl43 Cl -0.29024(9) -0.70765(7) -0.28890(7) 0.0362(2) Uani 1 1 d . . . . .
Cl44 Cl -0.16554(8) -0.77736(6) -0.10260(7) 0.02929(17) Uani 1 1 d . . . . .
Cl45 Cl -0.03877(7) -0.61355(6) 0.13142(7) 0.02699(16) Uani 1 1 d . . . . .
Cl46 Cl -0.04439(7) -0.38590(6) 0.17793(6) 0.02629(16) Uani 1 1 d . . . . .
C1S C 0.0586(4) -0.0923(3) 0.2581(3) 0.0346(8) Uani 1 1 d D U . . .
H1S H 0.0310 -0.1576 0.1947 0.042 Uiso 1 1 calc R U . A 1
Cl1S Cl 0.1459(7) 0.0144(5) 0.2401(9) 0.0380(11) Uani 0.69(5) 1 d D U P B 1
Cl2S Cl -0.0581(7) -0.0705(9) 0.2624(8) 0.0425(12) Uani 0.69(5) 1 d D U P B 1
Cl3S Cl 0.1355(8) -0.1157(7) 0.3718(5) 0.0408(11) Uani 0.69(5) 1 d D U P B 1
Cl1P Cl 0.163(2) 0.0210(12) 0.260(2) 0.052(4) Uani 0.31(5) 1 d D U P B 2
Cl2P Cl -0.0452(18) -0.056(2) 0.273(2) 0.047(3) Uani 0.31(5) 1 d D U P B 2
Cl3P Cl 0.1234(17) -0.1242(16) 0.3675(10) 0.044(3) Uani 0.31(5) 1 d D U P B 2
C2S C 0.6071(11) 0.0454(9) 0.3343(11) 0.067(3) Uani 0.471(5) 1 d D U P C 1
H2S H 0.5619 0.0046 0.2561 0.080 Uiso 0.471(5) 1 calc R U P C 1
Cl4S Cl 0.7496(3) 0.0903(3) 0.3583(2) 0.0675(11) Uani 0.471(5) 1 d D U P C 1
Cl5S Cl 0.5825(5) -0.0423(5) 0.3991(6) 0.0896(16) Uani 0.471(5) 1 d D U P C 1
Cl6S Cl 0.5685(6) 0.1498(4) 0.3646(5) 0.103(2) Uani 0.471(5) 1 d D U P C 1
C2P C 0.5386(16) -0.0051(17) 0.352(2) 0.252(10) Uani 0.529(5) 1 d D U P C 2
H2P H 0.5250 -0.0510 0.2809 0.302 Uiso 0.529(5) 1 calc R U P C 2
Cl4P Cl 0.6432(14) 0.1346(12) 0.3993(13) 0.325(8) Uani 0.529(5) 1 d D U P C 2
Cl5P Cl 0.5712(8) -0.0598(8) 0.4500(11) 0.243(7) Uani 0.529(5) 1 d D U P C 2
Cl6P Cl 0.4391(12) 0.0396(12) 0.3495(13) 0.305(7) Uani 0.529(5) 1 d D U P C 2
C3S C 0.8858(14) 0.3548(13) 0.4657(10) 0.157(6) Uani 0.5 1 d D U P C -1
H3S H 0.9590 0.3477 0.4850 0.188 Uiso 0.5 1 calc R U P C -1
Cl7S Cl 0.7828(12) 0.2169(10) 0.3943(12) 0.303(7) Uani 0.5 1 d D U P C -1
Cl8S Cl 0.8965(11) 0.4255(10) 0.5771(6) 0.262(6) Uani 0.5 1 d D U P C -1
Cl9S Cl 0.8815(6) 0.4171(5) 0.3824(5) 0.139(2) Uani 0.5 1 d D U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 2.038(2) . ?
Sb1 O41 2.042(2) . ?
Sb1 O42 2.063(2) . ?
Sb1 C31 2.162(3) . ?
Sb1 C11 2.178(3) . ?
Sb1 C21 2.192(3) . ?
P1 C61 1.787(3) . ?
P1 C51 1.789(4) . ?
P1 C12 1.793(3) . ?
P1 C1 1.813(3) . ?
O1 C1 1.391(4) . ?
O41 C41 1.335(3) . ?
O42 C42 1.341(3) . ?
C11 C16 1.396(4) . ?
C11 C12 1.410(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.387(5) . ?
C14 C15 1.385(6) . ?
C15 C16 1.389(5) . ?
C31 C32 1.383(5) . ?
C31 C36 1.389(4) . ?
C32 F32 1.342(4) . ?
C32 C33 1.385(5) . ?
C33 F33 1.332(5) . ?
C33 C34 1.383(7) . ?
C34 F34 1.333(4) . ?
C34 C35 1.366(7) . ?
C35 F35 1.337(5) . ?
C35 C36 1.381(5) . ?
C36 F36 1.340(4) . ?
C21 C26 1.384(5) . ?
C21 C22 1.388(5) . ?
C22 F22 1.341(4) . ?
C22 C23 1.386(5) . ?
C23 F23 1.340(4) . ?
C23 C24 1.368(5) . ?
C24 F24 1.342(4) . ?
C24 C25 1.371(6) . ?
C25 F25 1.339(4) . ?
C25 C26 1.383(5) . ?
C26 F26 1.348(4) . ?
C41 C46 1.386(4) . ?
C41 C42 1.414(4) . ?
C42 C43 1.384(4) . ?
C43 C44 1.400(4) . ?
C43 Cl43 1.726(3) . ?
C44 C45 1.385(4) . ?
C44 Cl44 1.728(3) . ?
C45 C46 1.399(4) . ?
C45 Cl45 1.719(3) . ?
C46 Cl46 1.718(3) . ?
C51 C52 1.384(5) . ?
C51 C56 1.399(6) . ?
C52 C53 1.383(6) . ?
C53 C54 1.371(7) . ?
C54 C55 1.374(7) . ?
C55 C56 1.381(6) . ?
C61 C66 1.391(5) . ?
C61 C62 1.397(4) . ?
C62 C63 1.389(4) . ?
C63 C64 1.389(5) . ?
C64 C65 1.383(6) . ?
C65 C66 1.385(5) . ?
C1S Cl2P 1.725(12) . ?
C1S Cl3P 1.735(10) . ?
C1S Cl2S 1.756(6) . ?
C1S Cl1S 1.761(6) . ?
C1S Cl3S 1.765(6) . ?
C1S Cl1P 1.803(12) . ?
C2S Cl5S 1.713(11) . ?
C2S Cl6S 1.716(10) . ?
C2S Cl4S 1.781(12) . ?
Cl4S Cl7S 1.606(14) . ?
C2P Cl6P 1.668(15) . ?
C2P Cl5P 1.718(16) . ?
C2P Cl4P 1.874(16) . ?
C3S Cl8S 1.611(14) . ?
C3S Cl9S 1.611(13) . ?
C3S Cl7S 1.835(14) . ?

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
O1 Sb1 O41 83.05(9) . . ?
O1 Sb1 O42 84.48(9) . . ?
O41 Sb1 O42 80.56(8) . . ?
O1 Sb1 C31 84.83(10) . . ?
O41 Sb1 C31 90.19(11) . . ?
O42 Sb1 C31 166.63(11) . . ?
O1 Sb1 C11 93.60(11) . . ?
O41 Sb1 C11 171.07(10) . . ?
O42 Sb1 C11 90.91(10) . . ?
C31 Sb1 C11 97.77(13) . . ?
O1 Sb1 C21 166.32(10) . . ?
O41 Sb1 C21 84.11(10) . . ?
O42 Sb1 C21 88.79(10) . . ?
C31 Sb1 C21 99.92(12) . . ?
C11 Sb1 C21 98.40(12) . . ?
C61 P1 C51 111.71(16) . . ?
C61 P1 C12 107.07(15) . . ?
C51 P1 C12 111.67(16) . . ?
C61 P1 C1 108.73(15) . . ?
C51 P1 C1 109.81(16) . . ?
C12 P1 C1 107.71(15) . . ?
C1 O1 Sb1 122.99(19) . . ?
O1 C1 P1 106.6(2) . . ?
C41 O41 Sb1 110.68(18) . . ?
C42 O42 Sb1 109.80(18) . . ?
C16 C11 C12 117.2(3) . . ?
C16 C11 Sb1 117.8(3) . . ?
C12 C11 Sb1 125.0(2) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 P1 116.0(3) . . ?
C11 C12 P1 122.6(2) . . ?
C14 C13 C12 120.7(3) . . ?
C15 C14 C13 118.7(3) . . ?
C14 C15 C16 121.0(3) . . ?
C15 C16 C11 121.3(3) . . ?
C32 C31 C36 115.9(3) . . ?
C32 C31 Sb1 124.3(2) . . ?
C36 C31 Sb1 119.4(3) . . ?
F32 C32 C31 121.7(3) . . ?
F32 C32 C33 116.4(4) . . ?
C31 C32 C33 121.9(4) . . ?
F33 C33 C34 119.9(4) . . ?
F33 C33 C32 120.2(4) . . ?
C34 C33 C32 119.9(4) . . ?
F34 C34 C35 119.9(4) . . ?
F34 C34 C33 120.1(4) . . ?
C35 C34 C33 120.0(3) . . ?
F35 C35 C34 120.2(4) . . ?
F35 C35 C36 121.1(4) . . ?
C34 C35 C36 118.7(4) . . ?
F36 C36 C35 116.6(3) . . ?
F36 C36 C31 119.9(3) . . ?
C35 C36 C31 123.5(4) . . ?
C26 C21 C22 114.9(3) . . ?
C26 C21 Sb1 123.6(3) . . ?
C22 C21 Sb1 119.9(2) . . ?
F22 C22 C23 116.7(3) . . ?
F22 C22 C21 120.1(3) . . ?
C23 C22 C21 123.1(3) . . ?
F23 C23 C24 120.2(3) . . ?
F23 C23 C22 120.3(3) . . ?
C24 C23 C22 119.5(3) . . ?
F24 C24 C23 120.1(4) . . ?
F24 C24 C25 120.2(3) . . ?
C23 C24 C25 119.7(3) . . ?
F25 C25 C24 119.6(3) . . ?
F25 C25 C26 120.9(4) . . ?
C24 C25 C26 119.6(3) . . ?
F26 C26 C25 116.2(3) . . ?
F26 C26 C21 120.5(3) . . ?
C25 C26 C21 123.2(3) . . ?
O41 C41 C46 122.4(3) . . ?
O41 C41 C42 117.7(3) . . ?
C46 C41 C42 119.9(3) . . ?
O42 C42 C43 123.1(3) . . ?
O42 C42 C41 117.5(3) . . ?
C43 C42 C41 119.4(3) . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 Cl43 118.1(2) . . ?
C44 C43 Cl43 121.3(2) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 Cl44 120.4(2) . . ?
C43 C44 Cl44 119.6(2) . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 Cl45 120.5(2) . . ?
C46 C45 Cl45 119.5(2) . . ?
C41 C46 C45 120.2(3) . . ?
C41 C46 Cl46 118.5(2) . . ?
C45 C46 Cl46 121.2(2) . . ?
C52 C51 C56 119.6(4) . . ?
C52 C51 P1 121.0(3) . . ?
C56 C51 P1 119.3(3) . . ?
C53 C52 C51 119.4(4) . . ?
C54 C53 C52 120.7(4) . . ?
C53 C54 C55 120.5(4) . . ?
C54 C55 C56 119.7(4) . . ?
C55 C56 C51 120.1(4) . . ?
C66 C61 C62 120.2(3) . . ?
C66 C61 P1 119.7(3) . . ?
C62 C61 P1 120.0(2) . . ?
C63 C62 C61 119.1(3) . . ?
C64 C63 C62 120.6(3) . . ?
C65 C64 C63 120.0(3) . . ?
C64 C65 C66 120.1(3) . . ?
C65 C66 C61 120.0(3) . . ?
Cl2P C1S Cl3P 108.5(9) . . ?
Cl2S C1S Cl1S 111.2(4) . . ?
Cl2S C1S Cl3S 112.9(4) . . ?
Cl1S C1S Cl3S 110.1(4) . . ?
Cl2P C1S Cl1P 109.1(8) . . ?
Cl3P C1S Cl1P 106.8(9) . . ?
Cl5S C2S Cl6S 114.2(7) . . ?
Cl5S C2S Cl4S 109.1(7) . . ?
Cl6S C2S Cl4S 111.8(7) . . ?
Cl7S Cl4S C2S 100.2(7) . . ?
Cl6P C2P Cl5P 112.0(13) . . ?
Cl6P C2P Cl4P 90.9(11) . . ?
Cl5P C2P Cl4P 110.2(13) . . ?
Cl8S C3S Cl9S 112.8(11) . . ?
Cl8S C3S Cl7S 121.2(12) . . ?
Cl9S C3S Cl7S 109.1(9) . . ?
Cl4S Cl7S C3S 151.5(12) . . ?

_refine_diff_density_max         2.308
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.139

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_dt3_30_p21c
_database_code_depnum_ccdc_archive 'CCDC 1483472'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H31 Cl7 F10 O3 P Sb'
_chemical_formula_weight         1198.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.0232(7)
_cell_length_b                   15.2532(10)
_cell_length_c                   28.605(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.049(4)
_cell_angle_gamma                90.00
_cell_volume                     4735.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.3030
_cell_measurement_theta_max      21.7801

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111851
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         26.37
_reflns_number_total             9698
_reflns_number_gt                7800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0953P)²+157.2531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9698
_refine_ls_number_parameters     669
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.1255
_refine_ls_wR_factor_ref         0.3272
_refine_ls_wR_factor_gt          0.3128
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.54933(7) 0.55063(5) 0.32666(3) 0.0235(2) Uani 1 1 d . . .
P1 P 0.8361(3) 0.4910(2) 0.28387(12) 0.0269(7) Uani 1 1 d . . .
O1 O 0.6881(8) 0.4658(5) 0.3450(3) 0.0267(18) Uani 1 1 d . . .
C1 C 0.7338(12) 0.4201(8) 0.3089(5) 0.029(3) Uani 1 1 d . . .
H1A H 0.6646 0.4017 0.2839 0.035 Uiso 1 1 calc R . .
H1B H 0.7785 0.3670 0.3222 0.035 Uiso 1 1 calc R . .
C11 C 0.6439(11) 0.6162(8) 0.2758(4) 0.026(2) Uani 1 1 d . . .
C12 C 0.7529(12) 0.5863(8) 0.2605(4) 0.027(3) Uani 1 1 d . . .
C13 C 0.8034(13) 0.6352(8) 0.2281(5) 0.034(3) Uani 1 1 d . . .
H13 H 0.8739 0.6133 0.2170 0.041 Uiso 1 1 calc R . .
C14 C 0.7538(14) 0.7160(9) 0.2111(5) 0.039(3) Uani 1 1 d . . .
H14 H 0.7910 0.7496 0.1894 0.046 Uiso 1 1 calc R . .
C15 C 0.6496(13) 0.7455(9) 0.2267(5) 0.034(3) Uani 1 1 d . . .
H15 H 0.6152 0.8005 0.2160 0.041 Uiso 1 1 calc R . .
C16 C 0.5931(12) 0.6958(8) 0.2582(5) 0.029(3) Uani 1 1 d . . .
H16 H 0.5198 0.7166 0.2677 0.035 Uiso 1 1 calc R . .
C21 C 0.5993(11) 0.6561(8) 0.3778(4) 0.026(3) Uani 1 1 d . . .
F22 F 0.4005(7) 0.6674(6) 0.3969(3) 0.0400(19) Uani 1 1 d . . .
C22 C 0.5159(12) 0.6962(9) 0.4026(5) 0.031(3) Uani 1 1 d . . .
F23 F 0.4637(9) 0.8005(7) 0.4561(4) 0.059(3) Uani 1 1 d . . .
C23 C 0.5489(12) 0.7642(9) 0.4337(5) 0.033(3) Uani 1 1 d . . .
F24 F 0.7010(9) 0.8610(6) 0.4721(3) 0.054(2) Uani 1 1 d . . .
C24 C 0.6664(14) 0.7959(9) 0.4416(5) 0.035(3) Uani 1 1 d . . .
F25 F 0.8711(8) 0.7867(6) 0.4267(3) 0.045(2) Uani 1 1 d . . .
C25 C 0.7546(12) 0.7547(9) 0.4190(5) 0.032(3) Uani 1 1 d . . .
F26 F 0.8076(6) 0.6541(5) 0.3663(3) 0.0382(19) Uani 1 1 d . . .
C26 C 0.7190(12) 0.6887(9) 0.3881(5) 0.030(3) Uani 1 1 d . . .
C31 C 0.4613(12) 0.4732(8) 0.3769(4) 0.026(3) Uani 1 1 d . . .
F32 F 0.2801(6) 0.4394(5) 0.3202(3) 0.0299(16) Uani 1 1 d . . .
C32 C 0.3470(12) 0.4325(8) 0.3639(4) 0.028(3) Uani 1 1 d . . .
F33 F 0.1906(7) 0.3397(5) 0.3822(3) 0.041(2) Uani 1 1 d . . .
C33 C 0.2998(12) 0.3785(8) 0.3958(5) 0.030(3) Uani 1 1 d . . .
F34 F 0.3160(10) 0.3207(7) 0.4721(3) 0.058(3) Uani 1 1 d . . .
C34 C 0.3606(14) 0.3702(9) 0.4412(5) 0.036(3) Uani 1 1 d . . .
F35 F 0.5357(9) 0.3997(6) 0.4990(3) 0.048(2) Uani 1 1 d . . .
C35 C 0.4772(14) 0.4093(10) 0.4553(5) 0.036(3) Uani 1 1 d . . .
F36 F 0.6317(7) 0.4979(5) 0.4376(3) 0.0360(18) Uani 1 1 d . . .
C36 C 0.5201(12) 0.4623(8) 0.4219(5) 0.029(3) Uani 1 1 d . . .
O41 O 0.3881(8) 0.6150(6) 0.3009(3) 0.0282(19) Uani 1 1 d . . .
C41 C 0.3384(11) 0.5872(9) 0.2578(4) 0.028(3) Uani 1 1 d . . .
C42 C 0.3863(11) 0.5070(8) 0.2414(4) 0.026(3) Uani 1 1 d . . .
O42 O 0.4777(8) 0.4671(5) 0.2714(3) 0.0258(18) Uani 1 1 d . . .
Cl43 Cl 0.4097(4) 0.3866(2) 0.17572(13) 0.0432(9) Uani 1 1 d . . .
C43 C 0.3442(13) 0.4786(9) 0.1956(5) 0.033(3) Uani 1 1 d . . .
Cl44 Cl 0.1884(4) 0.4816(3) 0.11120(13) 0.0497(10) Uani 1 1 d . . .
C44 C 0.2439(14) 0.5201(10) 0.1670(5) 0.038(3) Uani 1 1 d . . .
Cl45 Cl 0.0723(4) 0.6490(3) 0.14977(14) 0.0527(10) Uani 1 1 d . . .
C45 C 0.1939(13) 0.5956(10) 0.1841(5) 0.036(3) Uani 1 1 d . . .
Cl46 Cl 0.1903(3) 0.7247(2) 0.24956(13) 0.0381(8) Uani 1 1 d . . .
C46 C 0.2452(12) 0.6280(8) 0.2288(5) 0.029(3) Uani 1 1 d . . .
C51 C 0.8923(12) 0.4358(7) 0.2359(5) 0.030(3) Uani 1 1 d . . .
C52 C 1.0130(13) 0.4088(10) 0.2408(6) 0.040(3) Uani 1 1 d . . .
H52 H 1.0701 0.4216 0.2688 0.048 Uiso 1 1 calc R . .
C53 C 1.0494(15) 0.3625(9) 0.2039(6) 0.044(4) Uani 1 1 d . . .
H53 H 1.1317 0.3417 0.2069 0.053 Uiso 1 1 calc R . .
C54 C 0.9665(17) 0.3465(11) 0.1630(6) 0.054(5) Uani 1 1 d . . .
H54 H 0.9935 0.3167 0.1375 0.065 Uiso 1 1 calc R . .
C55 C 0.8481(17) 0.3722(11) 0.1582(6) 0.048(4) Uani 1 1 d . . .
H55 H 0.7912 0.3580 0.1303 0.057 Uiso 1 1 calc R . .
C56 C 0.8098(16) 0.4205(10) 0.1952(6) 0.044(4) Uani 1 1 d . . .
H56 H 0.7278 0.4421 0.1918 0.053 Uiso 1 1 calc R . .
C61 C 0.9591(10) 0.5200(10) 0.3306(5) 0.031(3) Uani 1 1 d . . .
C62 C 1.0430(13) 0.5863(10) 0.3225(6) 0.039(3) Uani 1 1 d . . .
H62 H 1.0352 0.6126 0.2920 0.047 Uiso 1 1 calc R . .
C63 C 1.1364(12) 0.6133(11) 0.3586(6) 0.045(4) Uani 1 1 d . . .
H63 H 1.1933 0.6569 0.3526 0.053 Uiso 1 1 calc R . .
C64 C 1.1460(12) 0.5773(10) 0.4023(6) 0.043(4) Uani 1 1 d . . .
H64 H 1.2088 0.5971 0.4271 0.052 Uiso 1 1 calc R . .
C65 C 1.0640(16) 0.5106(12) 0.4118(6) 0.051(4) Uani 1 1 d . . .
H65 H 1.0720 0.4849 0.4424 0.061 Uiso 1 1 calc R . .
C66 C 0.9722(13) 0.4839(10) 0.3752(5) 0.037(3) Uani 1 1 d . . .
H66 H 0.9166 0.4394 0.3812 0.044 Uiso 1 1 calc R . .
C1S C 0.866(4) 0.241(4) 0.4575(16) 0.115(12) Uani 0.479(17) 1 d PDU A 1
H1S H 0.8563 0.1821 0.4416 0.138 Uiso 0.479(17) 1 calc PR A 1
Cl1S Cl 0.8319(19) 0.2212(14) 0.5170(6) 0.114(7) Uani 0.479(17) 1 d PDU A 1
Cl2S Cl 1.0143(15) 0.2650(11) 0.4621(4) 0.084(5) Uani 0.479(17) 1 d PDU A 1
Cl3S Cl 0.7635(19) 0.3085(17) 0.4217(9) 0.163(11) Uani 0.479(17) 1 d PDU A 1
C1P C 0.921(4) 0.281(3) 0.4935(17) 0.137(11) Uani 0.521(17) 1 d PDU A 2
H1P H 0.9610 0.3003 0.5259 0.165 Uiso 0.521(17) 1 calc PR A 2
Cl1P Cl 0.841(4) 0.177(2) 0.5007(14) 0.266(16) Uani 0.521(17) 1 d PDU A 2
Cl2P Cl 1.032(2) 0.256(3) 0.4638(14) 0.240(15) Uani 0.521(17) 1 d PDU A 2
Cl3P Cl 0.8265(18) 0.3654(18) 0.4692(7) 0.173(9) Uani 0.521(17) 1 d PDU A 2
C21P C 0.398(3) -0.228(3) 0.6236(16) 0.139(15) Uani 0.745(15) 1 d PDU B 1
H21A H 0.3706 -0.2806 0.6051 0.208 Uiso 0.745(15) 1 calc PR B 1
H21B H 0.3257 -0.1921 0.6268 0.208 Uiso 0.745(15) 1 calc PR B 1
H21C H 0.4408 -0.2450 0.6552 0.208 Uiso 0.745(15) 1 calc PR B 1
C22P C 0.495(5) -0.168(3) 0.5951(19) 0.158(16) Uani 0.745(15) 1 d PDU B 1
H22A H 0.5713 -0.2013 0.5924 0.190 Uiso 0.745(15) 1 calc PR B 1
H22B H 0.4546 -0.1482 0.5633 0.190 Uiso 0.745(15) 1 calc PR B 1
C23P C 0.514(5) -0.113(3) 0.6216(17) 0.162(14) Uani 0.745(15) 1 d PDU B 1
H23A H 0.5815 -0.1277 0.6478 0.195 Uiso 0.745(15) 1 calc PR B 1
H23B H 0.4391 -0.0988 0.6350 0.195 Uiso 0.745(15) 1 calc PR B 1
C24P C 0.552(5) -0.031(3) 0.592(2) 0.175(14) Uani 0.745(15) 1 d PDU B 1
H24A H 0.4796 0.0072 0.5802 0.210 Uiso 0.745(15) 1 calc PR B 1
H24B H 0.6166 0.0053 0.6112 0.210 Uiso 0.745(15) 1 calc PR B 1
C25P C 0.588(5) -0.062(4) 0.5607(14) 0.187(15) Uani 0.745(15) 1 d PDU B 1
H25A H 0.5841 -0.0219 0.5334 0.224 Uiso 0.745(15) 1 calc PR B 1
H25B H 0.5432 -0.1172 0.5502 0.224 Uiso 0.745(15) 1 calc PR B 1
C26P C 0.737(4) -0.082(4) 0.588(2) 0.16(2) Uani 0.745(15) 1 d PDU B 1
H26A H 0.7805 -0.1140 0.5663 0.235 Uiso 0.745(15) 1 calc PR B 1
H26B H 0.7363 -0.1177 0.6167 0.235 Uiso 0.745(15) 1 calc PR B 1
H26C H 0.7786 -0.0265 0.5970 0.235 Uiso 0.745(15) 1 calc PR B 1
C2S C 0.684(6) -0.025(4) 0.581(3) 0.157(16) Uani 0.255(15) 1 d PDU B 2
H2S H 0.7145 0.0067 0.6113 0.188 Uiso 0.255(15) 1 calc PR B 2
Cl4S Cl 0.778(6) 0.017(3) 0.539(3) 0.29(4) Uani 0.255(15) 1 d PDU B 2
Cl5S Cl 0.729(3) -0.128(2) 0.5919(14) 0.114(13) Uani 0.255(15) 1 d PDU B 2
Cl6S Cl 0.530(4) 0.000(3) 0.568(2) 0.21(2) Uani 0.255(15) 1 d PDU B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 2.003(8) . ?
Sb1 O41 2.051(9) . ?
Sb1 O42 2.077(8) . ?
Sb1 C11 2.176(12) . ?
Sb1 C21 2.179(12) . ?
Sb1 C31 2.211(12) . ?
P1 C61 1.785(13) . ?
P1 C12 1.786(13) . ?
P1 C1 1.798(12) . ?
P1 C51 1.807(13) . ?
O1 C1 1.409(15) . ?
C11 C16 1.394(17) . ?
C11 C12 1.423(17) . ?
C12 C13 1.380(18) . ?
C13 C14 1.402(19) . ?
C14 C15 1.380(19) . ?
C15 C16 1.403(17) . ?
C21 C26 1.393(18) . ?
C21 C22 1.397(17) . ?
F22 C22 1.329(15) . ?
C22 C23 1.372(19) . ?
F23 C23 1.346(15) . ?
C23 C24 1.36(2) . ?
F24 C24 1.333(16) . ?
C24 C25 1.406(19) . ?
F25 C25 1.356(15) . ?
C25 C26 1.351(19) . ?
F26 C26 1.355(14) . ?
C31 C36 1.348(18) . ?
C31 C32 1.396(18) . ?
F32 C32 1.340(15) . ?
C32 C33 1.395(17) . ?
F33 C33 1.338(15) . ?
C33 C34 1.36(2) . ?
F34 C34 1.321(15) . ?
C34 C35 1.41(2) . ?
F35 C35 1.312(16) . ?
C35 C36 1.395(18) . ?
F36 C36 1.347(15) . ?
O41 C41 1.330(15) . ?
C41 C46 1.353(18) . ?
C41 C42 1.443(18) . ?
C42 O42 1.350(15) . ?
C42 C43 1.379(18) . ?
Cl43 C43 1.720(14) . ?
C43 C44 1.41(2) . ?
Cl44 C44 1.711(15) . ?
C44 C45 1.40(2) . ?
Cl45 C45 1.723(14) . ?
C45 C46 1.39(2) . ?
Cl46 C46 1.739(13) . ?
C51 C56 1.37(2) . ?
C51 C52 1.377(19) . ?
C52 C53 1.39(2) . ?
C53 C54 1.37(2) . ?
C54 C55 1.35(2) . ?
C55 C56 1.41(2) . ?
C61 C66 1.376(19) . ?
C61 C62 1.415(19) . ?
C62 C63 1.39(2) . ?
C63 C64 1.35(2) . ?
C64 C65 1.42(2) . ?
C65 C66 1.38(2) . ?
C1S Cl2S 1.66(4) . ?
C1S Cl3S 1.73(5) . ?
C1S Cl1S 1.83(4) . ?
C1P Cl2P 1.66(4) . ?
C1P Cl3P 1.72(5) . ?
C1P Cl1P 1.84(4) . ?
C21P C22P 1.72(5) . ?
C22P C23P 1.13(5) . ?
C23P C24P 1.61(6) . ?
C24P C25P 1.14(5) . ?
C25P C26P 1.72(6) . ?
C2S Cl5S 1.65(5) . ?
C2S Cl6S 1.72(5) . ?
C2S Cl4S 1.83(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 O41 167.9(3) . . ?
O1 Sb1 O42 88.5(3) . . ?
O41 Sb1 O42 80.2(3) . . ?
O1 Sb1 C11 92.2(4) . . ?
O41 Sb1 C11 91.5(4) . . ?
O42 Sb1 C11 86.3(4) . . ?
O1 Sb1 C21 102.1(4) . . ?
O41 Sb1 C21 89.4(4) . . ?
O42 Sb1 C21 169.1(4) . . ?
C11 Sb1 C21 90.9(5) . . ?
O1 Sb1 C31 83.5(4) . . ?
O41 Sb1 C31 92.2(4) . . ?
O42 Sb1 C31 90.9(4) . . ?
C11 Sb1 C31 174.9(4) . . ?
C21 Sb1 C31 92.6(4) . . ?
C61 P1 C12 110.6(6) . . ?
C61 P1 C1 107.4(6) . . ?
C12 P1 C1 108.7(6) . . ?
C61 P1 C51 111.6(6) . . ?
C12 P1 C51 108.5(6) . . ?
C1 P1 C51 110.1(6) . . ?
C1 O1 Sb1 118.8(8) . . ?
O1 C1 P1 108.9(8) . . ?
C16 C11 C12 118.5(11) . . ?
C16 C11 Sb1 115.6(9) . . ?
C12 C11 Sb1 125.9(9) . . ?
C13 C12 C11 119.6(12) . . ?
C13 C12 P1 116.8(10) . . ?
C11 C12 P1 123.5(9) . . ?
C12 C13 C14 122.1(13) . . ?
C15 C14 C13 118.0(13) . . ?
C14 C15 C16 121.4(12) . . ?
C11 C16 C15 120.4(12) . . ?
C26 C21 C22 114.7(12) . . ?
C26 C21 Sb1 121.7(9) . . ?
C22 C21 Sb1 123.6(9) . . ?
F22 C22 C23 118.0(11) . . ?
F22 C22 C21 119.5(12) . . ?
C23 C22 C21 122.5(12) . . ?
F23 C23 C24 119.8(13) . . ?
F23 C23 C22 119.5(12) . . ?
C24 C23 C22 120.8(12) . . ?
F24 C24 C23 121.8(13) . . ?
F24 C24 C25 119.5(13) . . ?
C23 C24 C25 118.6(12) . . ?
C26 C25 F25 122.3(12) . . ?
C26 C25 C24 119.2(12) . . ?
F25 C25 C24 118.4(12) . . ?
C25 C26 F26 116.1(12) . . ?
C25 C26 C21 124.1(12) . . ?
F26 C26 C21 119.7(12) . . ?
C36 C31 C32 117.4(11) . . ?
C36 C31 Sb1 119.7(9) . . ?
C32 C31 Sb1 122.9(9) . . ?
F32 C32 C33 116.6(11) . . ?
F32 C32 C31 122.6(11) . . ?
C33 C32 C31 120.7(12) . . ?
F33 C33 C34 120.3(12) . . ?
F33 C33 C32 119.3(12) . . ?
C34 C33 C32 120.2(12) . . ?
F34 C34 C33 121.0(13) . . ?
F34 C34 C35 118.4(13) . . ?
C33 C34 C35 120.4(12) . . ?
F35 C35 C36 123.3(13) . . ?
F35 C35 C34 119.8(12) . . ?
C36 C35 C34 116.8(13) . . ?
F36 C36 C31 121.8(11) . . ?
F36 C36 C35 113.9(12) . . ?
C31 C36 C35 124.2(13) . . ?
C41 O41 Sb1 111.8(7) . . ?
O41 C41 C46 124.6(12) . . ?
O41 C41 C42 117.2(11) . . ?
C46 C41 C42 118.1(12) . . ?
O42 C42 C43 123.5(11) . . ?
O42 C42 C41 116.8(11) . . ?
C43 C42 C41 119.6(11) . . ?
C42 O42 Sb1 110.5(7) . . ?
C42 C43 C44 120.7(12) . . ?
C42 C43 Cl43 118.6(10) . . ?
C44 C43 Cl43 120.5(11) . . ?
C45 C44 C43 119.0(13) . . ?
C45 C44 Cl44 120.6(11) . . ?
C43 C44 Cl44 120.3(12) . . ?
C46 C45 C44 119.3(12) . . ?
C46 C45 Cl45 120.3(11) . . ?
C44 C45 Cl45 120.3(11) . . ?
C41 C46 C45 122.8(12) . . ?
C41 C46 Cl46 116.9(11) . . ?
C45 C46 Cl46 120.3(10) . . ?
C56 C51 C52 121.4(13) . . ?
C56 C51 P1 117.5(11) . . ?
C52 C51 P1 121.1(11) . . ?
C51 C52 C53 118.7(15) . . ?
C54 C53 C52 120.0(15) . . ?
C55 C54 C53 121.6(14) . . ?
C54 C55 C56 119.1(17) . . ?
C51 C56 C55 119.1(15) . . ?
C66 C61 C62 118.1(13) . . ?
C66 C61 P1 122.6(11) . . ?
C62 C61 P1 119.2(11) . . ?
C63 C62 C61 120.8(14) . . ?
C64 C63 C62 119.7(15) . . ?
C63 C64 C65 121.2(15) . . ?
C66 C65 C64 118.2(15) . . ?
C61 C66 C65 121.9(14) . . ?
Cl2S C1S Cl3S 116(3) . . ?
Cl2S C1S Cl1S 109(3) . . ?
Cl3S C1S Cl1S 116(3) . . ?
Cl2P C1P Cl3P 114(3) . . ?
Cl2P C1P Cl1P 106(3) . . ?
Cl3P C1P Cl1P 115(3) . . ?
C23P C22P C21P 98(3) . . ?
C22P C23P C24P 105(3) . . ?
C25P C24P C23P 104(3) . . ?
C24P C25P C26P 99(4) . . ?
Cl5S C2S Cl6S 120(4) . . ?
Cl5S C2S Cl4S 106(3) . . ?
Cl6S C2S Cl4S 116(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.804
_refine_diff_density_min         -2.741
_refine_diff_density_rms         0.277
