# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1_295K
_database_code_depnum_ccdc_archive 'CCDC 729263'
_audit_update_record             
;
2009-04-23 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H20 Cl8 P2 Sb2'
_chemical_formula_weight         681.26

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'
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           ?
_symmetry_space_group_name_H-M   P21/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                   7.7270(7)
_cell_length_b                   31.123(2)
_cell_length_c                   9.4423(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.283(7)
_cell_angle_gamma                90.00
_cell_volume                     2270.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8452
_cell_measurement_theta_min      2.9145
_cell_measurement_theta_max      28.5245


_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.18 (release 25-02-2008 CrysAlis171 .NET)
(compiled Feb 25 2008,13:00:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21026
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.68
_reflns_number_total             4306
_reflns_number_gt                3606
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0105P)²+4.0000P] 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         4306
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.546
_refine_ls_restrained_S_all      1.546
_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 0.62648(4) 0.108772(10) 0.91090(4) 0.03766(9) Uani 1 1 d . . .
Sb2 Sb 0.12619(4) 0.134890(11) 0.75541(4) 0.03801(9) Uani 1 1 d . . .
Cl1 Cl 0.87057(18) 0.05622(4) 0.92826(16) 0.0521(4) Uani 1 1 d . . .
Cl2 Cl 0.4053(2) 0.05251(5) 0.91840(17) 0.0614(4) Uani 1 1 d . . .
Cl3 Cl 0.62739(18) 0.11123(4) 1.16407(14) 0.0492(4) Uani 1 1 d . . .
Cl4 Cl 0.37383(18) 0.17287(4) 0.93229(15) 0.0503(4) Uani 1 1 d . . .
Cl5 Cl 0.12453(18) 0.20159(4) 0.63175(15) 0.0488(4) Uani 1 1 d . . .
Cl6 Cl -0.10643(18) 0.10865(5) 0.58944(16) 0.0580(4) Uani 1 1 d . . .
Cl7 Cl 0.36315(19) 0.11148(5) 0.59159(16) 0.0576(4) Uani 1 1 d . . .
Cl8 Cl -0.11565(18) 0.17446(4) 0.93032(15) 0.0516(4) Uani 1 1 d . . .
P1 P 0.1350(2) 0.04445(5) 0.23420(16) 0.0486(4) Uani 1 1 d . . .
H1 H 0.146(7) 0.0340(18) 0.108(6) 0.073 Uiso 1 1 d . . .
C1 C 0.1344(7) 0.10145(17) 0.2310(6) 0.0529(16) Uani 1 1 d . . .
H1A H 0.1399 0.1122 0.3262 0.079 Uiso 1 1 calc R . .
H1B H 0.0301 0.1114 0.1862 0.079 Uiso 1 1 calc R . .
H1C H 0.2327 0.1115 0.1790 0.079 Uiso 1 1 calc R . .
C2 C -0.0597(8) 0.0238(2) 0.3050(7) 0.0656(19) Uani 1 1 d . . .
H2A H -0.0601 -0.0070 0.2965 0.098 Uiso 1 1 calc R . .
H2B H -0.1565 0.0355 0.2538 0.098 Uiso 1 1 calc R . .
H2C H -0.0680 0.0316 0.4031 0.098 Uiso 1 1 calc R . .
C3 C 0.3162(9) 0.0249(2) 0.3310(8) 0.080(2) Uani 1 1 d . . .
H3A H 0.4206 0.0318 0.2813 0.119 Uiso 1 1 calc R . .
H3B H 0.3071 -0.0057 0.3411 0.119 Uiso 1 1 calc R . .
H3C H 0.3188 0.0380 0.4231 0.119 Uiso 1 1 calc R . .
P11 P 0.12698(19) 0.30490(5) 0.92190(16) 0.0431(4) Uani 1 1 d . . .
H2 H 0.128(7) 0.3421(17) 0.918(6) 0.065 Uiso 1 1 d . . .
C11 C 0.1281(8) 0.2795(2) 1.0913(6) 0.0587(17) Uani 1 1 d . . .
H11A H 0.0264 0.2877 1.1426 0.088 Uiso 1 1 calc R . .
H11B H 0.2293 0.2882 1.1432 0.088 Uiso 1 1 calc R . .
H11C H 0.1291 0.2489 1.0791 0.088 Uiso 1 1 calc R . .
C21 C 0.3170(7) 0.29128(18) 0.8272(6) 0.0521(16) Uani 1 1 d . . .
H21A H 0.3242 0.2606 0.8176 0.078 Uiso 1 1 calc R . .
H21B H 0.4167 0.3016 0.8778 0.078 Uiso 1 1 calc R . .
H21C H 0.3130 0.3042 0.7350 0.078 Uiso 1 1 calc R . .
C31 C -0.0633(7) 0.29183(19) 0.8273(6) 0.0517(16) Uani 1 1 d . . .
H31A H -0.0512 0.3005 0.7303 0.077 Uiso 1 1 calc R . .
H31B H -0.1600 0.3065 0.8686 0.077 Uiso 1 1 calc R . .
H31C H -0.0822 0.2614 0.8314 0.077 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.03763(17) 0.03841(19) 0.0369(2) -0.00058(16) 0.00022(14) 0.00090(16)
Sb2 0.03796(17) 0.04119(19) 0.03489(19) -0.00128(15) -0.00016(14) -0.00079(16)
Cl1 0.0550(8) 0.0439(7) 0.0574(9) -0.0040(7) -0.0020(7) 0.0143(7)
Cl2 0.0644(9) 0.0569(9) 0.0628(10) 0.0013(7) 0.0017(8) -0.0205(7)
Cl3 0.0573(8) 0.0530(8) 0.0372(8) -0.0040(6) 0.0010(6) 0.0057(7)
Cl4 0.0503(7) 0.0487(8) 0.0517(9) -0.0101(6) -0.0137(7) 0.0090(6)
Cl5 0.0518(8) 0.0469(8) 0.0477(8) 0.0069(6) 0.0004(7) 0.0006(6)
Cl6 0.0540(8) 0.0690(9) 0.0508(9) -0.0071(7) -0.0124(7) -0.0080(8)
Cl7 0.0565(8) 0.0660(9) 0.0502(9) -0.0078(7) 0.0121(7) 0.0096(8)
Cl8 0.0546(8) 0.0449(7) 0.0555(9) -0.0079(6) 0.0134(7) -0.0075(7)
P1 0.0593(9) 0.0445(8) 0.0421(9) -0.0011(7) 0.0025(7) 0.0010(7)
C1 0.059(3) 0.049(3) 0.051(4) -0.006(3) 0.004(3) 0.002(3)
C2 0.078(4) 0.056(4) 0.063(4) 0.002(3) 0.022(3) 0.002(3)
C3 0.084(5) 0.072(5) 0.083(5) 0.001(4) -0.022(4) 0.014(4)
P11 0.0470(8) 0.0434(8) 0.0388(8) -0.0007(6) -0.0010(6) -0.0012(7)
C11 0.052(3) 0.079(4) 0.046(4) 0.018(3) -0.004(3) -0.002(3)
C21 0.058(3) 0.049(3) 0.050(4) -0.003(3) 0.006(3) -0.001(3)
C31 0.049(3) 0.062(4) 0.044(3) -0.001(3) -0.005(3) 0.002(3)

_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 Cl3 2.3917(14) . ?
Sb1 Cl2 2.4480(15) . ?
Sb1 Cl1 2.5012(14) . ?
Sb1 Cl4 2.7991(14) . ?
Sb1 Cl8 2.8601(14) 1_655 ?
Sb2 Cl5 2.3818(14) . ?
Sb2 Cl7 2.5108(15) . ?
Sb2 Cl6 2.5150(14) . ?
Sb2 Cl8 2.7870(14) . ?
Sb2 Cl4 2.7958(14) . ?
P1 C2 1.771(6) . ?
P1 C1 1.774(5) . ?
P1 C3 1.776(7) . ?
P1 H1 1.24(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
P11 C31 1.764(5) . ?
P11 C21 1.774(6) . ?
P11 C11 1.784(6) . ?
P11 H2 1.16(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Sb1 Cl2 89.57(5) . . ?
Cl3 Sb1 Cl1 87.53(5) . . ?
Cl2 Sb1 Cl1 93.25(5) . . ?
Cl3 Sb1 Cl4 84.47(5) . . ?
Cl2 Sb1 Cl4 91.17(5) . . ?
Cl1 Sb1 Cl4 170.83(5) . . ?
Cl3 Sb1 Cl8 85.09(5) . 1_655 ?
Cl2 Sb1 Cl8 174.66(5) . 1_655 ?
Cl1 Sb1 Cl8 86.46(4) . 1_655 ?
Cl4 Sb1 Cl8 88.39(4) . 1_655 ?
Cl5 Sb2 Cl7 87.31(5) . . ?
Cl5 Sb2 Cl6 88.59(5) . . ?
Cl7 Sb2 Cl6 92.47(5) . . ?
Cl5 Sb2 Cl8 84.45(5) . . ?
Cl7 Sb2 Cl8 170.57(5) . . ?
Cl6 Sb2 Cl8 91.92(5) . . ?
Cl5 Sb2 Cl4 85.78(5) . . ?
Cl7 Sb2 Cl4 89.52(5) . . ?
Cl6 Sb2 Cl4 173.94(5) . . ?
Cl8 Sb2 Cl4 85.30(4) . . ?
Sb2 Cl4 Sb1 97.54(4) . . ?
Sb2 Cl8 Sb1 96.61(4) . 1_455 ?
C2 P1 C1 111.6(3) . . ?
C2 P1 C3 110.5(3) . . ?
C1 P1 C3 110.7(3) . . ?
C2 P1 H1 109(3) . . ?
C1 P1 H1 104(3) . . ?
C3 P1 H1 110(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C31 P11 C21 112.3(3) . . ?
C31 P11 C11 110.6(3) . . ?
C21 P11 C11 110.2(3) . . ?
C31 P11 H2 103(3) . . ?
C21 P11 H2 103(3) . . ?
C11 P11 H2 118(3) . . ?
P11 C11 H11A 109.5 . . ?
P11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P11 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P11 C21 H21A 109.5 . . ?
P11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P11 C31 H31A 109.5 . . ?
P11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
#C21 H21A Cl5 0.96 2.97 3.658(6) 129.9 .
#C21 H21A Cl4 0.96 2.96 3.841(6) 152.7 .
#C31 H31C Cl8 0.96 2.87 3.802(6) 163.1 .
#C2 H2C Cl6 0.96 2.99 3.786(6) 141.1 .
C3 H3C Cl7 0.96 2.81 3.666(7) 149.5 .
P1 H1 Cl1 1.24(6) 2.83(5) 3.489(2) 112(3) 3_656
P1 H1 Cl1 1.24(6) 2.80(6) 3.549(2) 118(3) 1_454
P1 H1 Cl2 1.24(6) 2.76(6) 3.657(2) 128(3) 1_554
P11 H2 Cl3 1.16(5) 2.80(5) 3.569(2) 123(3) 4_565
#P11 H2 Cl7 1.16(5) 3.00(5) 3.678(2) 117(3) 4_566

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.849
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_1_150K
_database_code_depnum_ccdc_archive 'CCDC 729264'
_audit_update_record             
;
2009-04-23 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H20 Cl8 P2 Sb2'
_chemical_formula_weight         681.26

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'
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           ?
_symmetry_space_group_name_H-M   P21/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                   7.6960(7)
_cell_length_b                   30.757(2)
_cell_length_c                   9.3550(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.217(7)
_cell_angle_gamma                90.00
_cell_volume                     2214.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12640
_cell_measurement_theta_min      2.9399
_cell_measurement_theta_max      28.3082

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.18 (release 25-02-2008 CrysAlis171 .NET)
(compiled Feb 25 2008,13:00:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20627
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.68
_reflns_number_total             4200
_reflns_number_gt                3818
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0700P)²+4.0000P] 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         4200
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.522
_refine_ls_restrained_S_all      1.522
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.62269(5) 0.108601(13) 0.91271(4) 0.01691(10) Uani 1 1 d . . .
Sb2 Sb 0.12293(5) 0.134637(13) 0.76189(4) 0.01693(10) Uani 1 1 d . . .
Cl1 Cl 0.8681(2) 0.05556(5) 0.93213(16) 0.0237(3) Uani 1 1 d . . .
Cl2 Cl 0.4011(2) 0.05134(5) 0.92055(17) 0.0288(4) Uani 1 1 d . . .
Cl3 Cl 0.6219(2) 0.11058(5) 1.16862(15) 0.0219(3) Uani 1 1 d . . .
Cl4 Cl 0.36938(19) 0.17345(5) 0.93900(15) 0.0226(3) Uani 1 1 d . . .
Cl5 Cl 0.12083(19) 0.20238(5) 0.63778(15) 0.0219(3) Uani 1 1 d . . .
Cl6 Cl -0.1109(2) 0.10837(5) 0.59355(16) 0.0259(4) Uani 1 1 d . . .
Cl7 Cl 0.3611(2) 0.11134(5) 0.59492(16) 0.0256(4) Uani 1 1 d . . .
Cl8 Cl -0.11845(19) 0.17483(5) 0.93759(16) 0.0234(3) Uani 1 1 d . . .
P1 P 0.1316(2) 0.04442(5) 0.23704(17) 0.0216(4) Uani 1 1 d . . .
H1 H 0.141(9) 0.034(2) 0.109(8) 0.032 Uiso 1 1 d . . .
C1 C 0.1281(9) 0.1022(2) 0.2365(7) 0.0243(14) Uani 1 1 d . . .
H1A H 0.1152 0.1126 0.3326 0.036 Uiso 1 1 calc R . .
H1B H 0.0323 0.1122 0.1793 0.036 Uiso 1 1 calc R . .
H1C H 0.2348 0.1130 0.1973 0.036 Uiso 1 1 calc R . .
C2 C -0.0644(9) 0.0231(2) 0.3103(7) 0.0309(16) Uani 1 1 d . . .
H2A H -0.0632 -0.0080 0.3039 0.046 Uiso 1 1 calc R . .
H2B H -0.1621 0.0343 0.2578 0.046 Uiso 1 1 calc R . .
H2C H -0.0736 0.0317 0.4087 0.046 Uiso 1 1 calc R . .
C3 C 0.3146(10) 0.0242(2) 0.3314(8) 0.0357(18) Uani 1 1 d . . .
H3A H 0.4190 0.0339 0.2854 0.054 Uiso 1 1 calc R . .
H3B H 0.3114 -0.0070 0.3319 0.054 Uiso 1 1 calc R . .
H3C H 0.3125 0.0348 0.4279 0.054 Uiso 1 1 calc R . .
P11 P 0.1237(2) 0.30603(5) 0.92633(16) 0.0184(3) Uani 1 1 d . . .
H2 H 0.131(9) 0.339(3) 0.936(7) 0.028 Uiso 1 1 d . . .
C11 C 0.1239(8) 0.2806(2) 1.0978(7) 0.0265(15) Uani 1 1 d . . .
H11A H 0.0231 0.2896 1.1501 0.040 Uiso 1 1 calc R . .
H11B H 0.2268 0.2889 1.1494 0.040 Uiso 1 1 calc R . .
H11C H 0.1220 0.2496 1.0861 0.040 Uiso 1 1 calc R . .
C21 C 0.3162(8) 0.2911(2) 0.8319(7) 0.0213(14) Uani 1 1 d . . .
H21A H 0.3229 0.2600 0.8252 0.032 Uiso 1 1 calc R . .
H21B H 0.4162 0.3019 0.8822 0.032 Uiso 1 1 calc R . .
H21C H 0.3128 0.3034 0.7376 0.032 Uiso 1 1 calc R . .
C31 C -0.0682(8) 0.2918(2) 0.8315(7) 0.0230(14) Uani 1 1 d . . .
H31A H -0.0544 0.2988 0.7322 0.035 Uiso 1 1 calc R . .
H31B H -0.1648 0.3077 0.8696 0.035 Uiso 1 1 calc R . .
H31C H -0.0892 0.2612 0.8415 0.035 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.01712(19) 0.0183(2) 0.01535(19) 0.00000(14) -0.00052(15) 0.00041(14)
Sb2 0.01717(19) 0.0191(2) 0.01457(19) -0.00061(14) -0.00067(15) -0.00029(15)
Cl1 0.0258(7) 0.0198(7) 0.0254(7) -0.0015(6) -0.0012(6) 0.0063(6)
Cl2 0.0294(8) 0.0289(8) 0.0280(8) 0.0016(6) -0.0002(6) -0.0097(6)
Cl3 0.0262(7) 0.0237(7) 0.0157(7) -0.0005(5) -0.0002(6) 0.0020(6)
Cl4 0.0243(7) 0.0226(7) 0.0210(7) -0.0036(6) -0.0064(6) 0.0038(6)
Cl5 0.0239(7) 0.0214(7) 0.0203(7) 0.0028(6) -0.0003(6) 0.0001(6)
Cl6 0.0237(7) 0.0327(9) 0.0214(7) -0.0021(6) -0.0053(6) -0.0035(6)
Cl7 0.0259(7) 0.0295(8) 0.0213(7) -0.0047(6) 0.0048(6) 0.0041(6)
Cl8 0.0251(7) 0.0213(7) 0.0239(7) -0.0037(6) 0.0055(6) -0.0026(6)
P1 0.0257(8) 0.0207(8) 0.0185(8) 0.0005(6) -0.0001(6) 0.0009(6)
C1 0.030(3) 0.024(3) 0.019(3) -0.006(2) -0.001(3) -0.004(3)
C2 0.033(3) 0.029(4) 0.030(4) 0.001(3) 0.007(3) 0.000(3)
C3 0.037(4) 0.032(4) 0.037(4) 0.003(3) -0.011(3) 0.002(3)
P11 0.0205(7) 0.0198(8) 0.0148(7) 0.0003(6) -0.0008(6) -0.0014(6)
C11 0.026(3) 0.033(4) 0.021(3) 0.010(3) -0.001(2) -0.001(3)
C21 0.022(3) 0.018(3) 0.024(3) -0.002(2) 0.006(2) -0.001(2)
C31 0.018(3) 0.030(3) 0.021(3) -0.001(3) -0.003(2) -0.002(3)

_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 Cl3 2.3949(15) . ?
Sb1 Cl2 2.4529(16) . ?
Sb1 Cl1 2.5018(15) . ?
Sb1 Cl4 2.8005(15) . ?
Sb1 Cl8 2.8582(15) 1_655 ?
Sb2 Cl5 2.3852(15) . ?
Sb2 Cl7 2.5168(16) . ?
Sb2 Cl6 2.5197(15) . ?
Sb2 Cl8 2.7756(15) . ?
Sb2 Cl4 2.7827(15) . ?
P1 C1 1.777(7) . ?
P1 C2 1.784(7) . ?
P1 C3 1.772(7) . ?
P1 H1 1.24(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
P11 C31 1.774(6) . ?
P11 C21 1.788(6) . ?
P11 C11 1.785(6) . ?
P11 H2 1.01(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Sb1 Cl2 89.08(5) . . ?
Cl3 Sb1 Cl1 87.07(5) . . ?
Cl2 Sb1 Cl1 93.13(6) . . ?
Cl3 Sb1 Cl4 83.67(5) . . ?
Cl2 Sb1 Cl4 91.40(5) . . ?
Cl1 Sb1 Cl4 169.62(5) . . ?
Cl3 Sb1 Cl8 84.55(5) . 1_655 ?
Cl2 Sb1 Cl8 173.61(5) . 1_655 ?
Cl1 Sb1 Cl8 86.16(5) . 1_655 ?
Cl4 Sb1 Cl8 88.31(5) . 1_655 ?
Cl5 Sb2 Cl7 87.15(5) . . ?
Cl5 Sb2 Cl6 88.41(5) . . ?
Cl7 Sb2 Cl6 92.34(5) . . ?
Cl5 Sb2 Cl8 84.02(5) . . ?
Cl7 Sb2 Cl8 170.04(5) . . ?
Cl6 Sb2 Cl8 92.00(5) . . ?
Cl5 Sb2 Cl4 85.32(5) . . ?
Cl7 Sb2 Cl4 89.73(5) . . ?
Cl6 Sb2 Cl4 173.30(5) . . ?
Cl8 Sb2 Cl4 84.98(5) . . ?
Sb2 Cl4 Sb1 96.62(5) . . ?
Sb2 Cl8 Sb1 95.87(5) . 1_455 ?
C1 P1 C2 110.8(3) . . ?
C1 P1 C3 111.4(3) . . ?
C2 P1 C3 110.6(3) . . ?
C1 P1 H1 105(3) . . ?
C2 P1 H1 109(3) . . ?
C3 P1 H1 110(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C31 P11 C21 112.3(3) . . ?
C31 P11 C11 109.8(3) . . ?
C21 P11 C11 109.5(3) . . ?
C31 P11 H2 110(4) . . ?
C21 P11 H2 105(4) . . ?
C11 P11 H2 111(4) . . ?
P11 C11 H11A 109.5 . . ?
P11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P11 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P11 C21 H21A 109.5 . . ?
P11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P11 C31 H31A 109.5 . . ?
P11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
# C21 H21A Cl5 0.96 2.93 3.603(6) 127.7 .
# C21 H21A Cl4 0.96 2.89 3.777(6) 154.2 .
#C2 H2C Cl6 0.96 2.94 3.745(7) 142.3 .
#C3 H3C Cl7 0.96 2.85 3.658(8) 142.5 .
C31 H31C Cl8 0.96 2.81 3.753(7) 166.1 .
P1 H1 Cl1 1.24(7) 2.77(7) 3.459(2) 113(4) 3_656
P1 H1 Cl1 1.24(7) 2.75(7) 3.510(2) 118(4) 1_454
P1 H1 Cl2 1.24(7) 2.73(7) 3.628(2) 128(4) 1_554
#P11 H2 Cl3 1.01(8) 2.95(7) 3.520(2) 116(5) 4_565
#P11 H2 Cl7 1.01(8) 2.98(7) 3.613(2) 121(5) 4_566

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_PSbBr
_database_code_depnum_ccdc_archive 'CCDC 933410'
_audit_update_record             
;
2016-02-08 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H20 Br8 P2 Sb2'
_chemical_formula_weight         1036.94

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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   P21/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                   10.9103(2)
_cell_length_b                   19.8342(4)
_cell_length_c                   11.3617(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.744(2)
_cell_angle_gamma                90.00
_cell_volume                     2415.54(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4576
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      25.68

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    15.589

_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_T_max  0.225


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      295(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  'four-circle Xcalibur diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23947
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.68
_reflns_number_total             4576
_reflns_number_gt                3822
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0350P)²+4.0000P] 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         4576
_refine_ls_number_parameters     160
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.156
_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 0.12283(3) 0.410277(15) 0.00263(3) 0.01429(7) Uani 1 1 d . . .
Sb2 Sb 0.25491(3) 0.588982(17) 0.22552(3) 0.02398(8) Uani 1 1 d . . .
Br1 Br -0.01920(4) 0.50472(2) -0.19726(4) 0.01965(11) Uani 1 1 d . . .
Br2 Br 0.20059(5) 0.34394(2) -0.16648(4) 0.02111(11) Uani 1 1 d . . .
Br3 Br 0.23391(5) 0.32475(3) 0.16252(4) 0.02464(12) Uani 1 1 d . . .
Br4 Br -0.09967(5) 0.33279(3) -0.00893(4) 0.02391(12) Uani 1 1 d . . .
Br5 Br 0.35052(6) 0.51195(3) 0.40413(5) 0.03957(16) Uani 1 1 d . . .
Br6 Br 0.18326(6) 0.67884(3) 0.36508(6) 0.03746(15) Uani 1 1 d . . .
Br7 Br 0.33577(6) 0.48836(3) 0.03828(8) 0.05150(19) Uani 1 1 d . . .
Br8 Br 0.46438(5) 0.65100(3) 0.22679(7) 0.04574(17) Uani 1 1 d . . .
P1 P 0.10085(16) 0.16194(7) -0.00557(12) 0.0303(3) Uani 1 1 d . . .
H1 H 0.0754 0.1983 0.0665 0.036 Uiso 1 1 d . . .
C1 C 0.0690(7) 0.0774(3) 0.0344(5) 0.0432(17) Uani 1 1 d . . .
H1A H 0.0882 0.0469 -0.0251 0.065 Uiso 1 1 calc R . .
H1B H -0.0177 0.0734 0.0391 0.065 Uiso 1 1 calc R . .
H1C H 0.1192 0.0666 0.1108 0.065 Uiso 1 1 calc R . .
C2 C 0.0021(6) 0.1832(3) -0.1449(5) 0.0345(15) Uani 1 1 d . . .
H2A H 0.0085 0.2306 -0.1596 0.052 Uiso 1 1 calc R . .
H2B H -0.0828 0.1722 -0.1411 0.052 Uiso 1 1 calc R . .
H2C H 0.0275 0.1582 -0.2085 0.052 Uiso 1 1 calc R . .
C3 C 0.2626(6) 0.1697(3) -0.0121(5) 0.0328(14) Uani 1 1 d . . .
H3A H 0.2880 0.1318 -0.0545 0.049 Uiso 1 1 calc R . .
H3B H 0.3107 0.1708 0.0677 0.049 Uiso 1 1 calc R . .
H3C H 0.2759 0.2106 -0.0532 0.049 Uiso 1 1 calc R . .
P21 P 0.6365(3) 0.34110(16) 0.2683(3) 0.0371(7) Uiso 0.50 1 d PD A 1
H21 H 0.6968 0.3046 0.2919 0.056 Uiso 0.50 1 d P B 1
C61 C 0.7165(11) 0.4207(5) 0.2755(11) 0.041(3) Uiso 0.50 1 d PD A 1
H61A H 0.6969 0.4468 0.3406 0.062 Uiso 0.50 1 calc PR A 1
H61B H 0.6905 0.4447 0.2017 0.062 Uiso 0.50 1 calc PR A 1
H61C H 0.8049 0.4130 0.2881 0.062 Uiso 0.50 1 calc PR A 1
C51 C 0.5255(9) 0.3418(6) 0.3643(9) 0.036(3) Uiso 0.50 1 d PD A 1
H51A H 0.5643 0.3585 0.4405 0.054 Uiso 0.50 1 d P C 1
H51B H 0.4992 0.2954 0.3728 0.054 Uiso 0.50 1 d P D 1
H51C H 0.4565 0.3682 0.3295 0.054 Uiso 0.50 1 d P E 1
P2 P 0.5669(2) 0.39138(13) 0.2362(2) 0.0206(5) Uiso 0.50 1 d PD F 2
H2 H 0.4826 0.4103 0.2262 0.025 Uiso 0.50 1 calc PR F 2
C41 C 0.5723(7) 0.3368(5) 0.1088(6) 0.064(2) Uani 1 1 d . F 2
H4A H 0.5350 0.3594 0.0363 0.096 Uiso 1 1 calc R F 2
H4B H 0.5272 0.2960 0.1168 0.096 Uiso 1 1 calc R F 2
H4C H 0.6575 0.3261 0.1060 0.096 Uiso 1 1 calc R F 2
C5 C 0.5857(12) 0.3338(5) 0.3583(8) 0.034(3) Uiso 0.50 1 d PD F 2
H5A H 0.6581 0.3064 0.3578 0.051 Uiso 0.50 1 calc PR F 2
H5B H 0.5133 0.3054 0.3508 0.051 Uiso 0.50 1 calc PR F 2
H5C H 0.5957 0.3584 0.4322 0.051 Uiso 0.50 1 calc PR F 2
C6 C 0.6748(10) 0.4594(5) 0.2632(11) 0.039(3) Uiso 0.50 1 d PD F 2
H6A H 0.6973 0.4672 0.3477 0.058 Uiso 0.5 1 calc PR F 2
H6B H 0.6370 0.4992 0.2243 0.058 Uiso 0.5 1 calc PR F 2
H6C H 0.7479 0.4483 0.2316 0.058 Uiso 0.5 1 calc PR F 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.01403(15) 0.01332(15) 0.01512(14) -0.00056(12) 0.00170(11) 0.00013(12)
Sb2 0.01465(16) 0.02083(17) 0.03506(19) -0.01132(15) 0.00101(14) 0.00004(13)
Br1 0.0219(2) 0.0191(2) 0.0184(2) 0.00005(19) 0.00489(18) 0.00208(19)
Br2 0.0272(3) 0.0201(2) 0.0180(2) -0.00011(19) 0.00917(19) 0.0031(2)
Br3 0.0336(3) 0.0218(3) 0.0161(2) 0.0017(2) -0.0017(2) 0.0066(2)
Br4 0.0220(2) 0.0216(3) 0.0279(3) 0.0022(2) 0.0040(2) -0.0013(2)
Br5 0.0405(3) 0.0292(3) 0.0398(3) -0.0049(3) -0.0165(3) 0.0099(3)
Br6 0.0292(3) 0.0333(3) 0.0470(3) -0.0189(3) -0.0002(2) 0.0097(2)
Br7 0.0277(3) 0.0281(3) 0.1073(5) -0.0279(3) 0.0349(3) -0.0124(2)
Br8 0.0197(3) 0.0406(4) 0.0754(4) -0.0141(3) 0.0050(3) -0.0109(3)
P1 0.0594(10) 0.0151(6) 0.0176(6) -0.0024(5) 0.0104(6) -0.0060(6)
C1 0.086(5) 0.019(3) 0.026(3) -0.003(2) 0.013(3) -0.012(3)
C2 0.056(4) 0.026(3) 0.019(3) -0.003(2) 0.004(2) -0.009(3)
C3 0.057(4) 0.024(3) 0.017(3) 0.001(2) 0.006(2) 0.005(3)
C41 0.040(4) 0.110(7) 0.041(4) -0.029(4) 0.008(3) 0.011(4)

_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 Br2 2.5982(6) . ?
Sb1 Br3 2.6126(6) . ?
Sb1 Br7 2.7585(6) . ?
Sb1 Br4 2.8554(6) . ?
Sb1 Br1 3.1235(5) . ?
Sb2 Br8 2.5931(7) . ?
Sb2 Br5 2.5983(7) . ?
Sb2 Br6 2.6007(7) . ?
P1 C1 1.788(6) . ?
P1 C3 1.787(6) . ?
P1 C2 1.791(6) . ?
P21 C51 1.774(8) . ?
P21 C61 1.798(8) . ?
P2 C6 1.779(8) . ?
P2 C5 1.779(7) . ?
P2 C41 1.818(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

Br2 Sb1 Br3 90.705(18) . . ?
Br2 Sb1 Br7 90.62(2) . . ?
Br3 Sb1 Br7 89.63(2) . . ?
Br2 Sb1 Br4 94.899(18) . . ?
Br3 Sb1 Br4 87.863(18) . . ?
Br7 Sb1 Br4 173.97(2) . . ?
Br2 Sb1 Br1 87.257(16) . . ?
Br3 Sb1 Br1 176.320(18) . . ?
Br7 Sb1 Br1 93.45(2) . . ?
Br4 Sb1 Br1 89.258(15) . . ?
Br8 Sb2 Br5 92.84(2) . . ?
Br8 Sb2 Br6 92.08(2) . . ?
Br5 Sb2 Br6 92.83(2) . . ?
Br8 Sb2 Br1 119.38(2) . . ?
Br5 Sb2 Br1 125.798(17) . . ?
Br6 Sb2 Br1 124.887(17) . . ?
C1 P1 C3 109.4(3) . . ?
C1 P1 C2 109.4(3) . . ?
C3 P1 C2 112.3(3) . . ?
C51 P21 C61 110.3(6) . . ?
C6 P2 C5 112.1(6) . . ?
C6 P2 C41 118.0(5) . . ?
C5 P2 C41 102.8(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
P2 H2 Br7 0.98 2.87 3.606(3) 132.4 .
C51 H51C Br3 0.94 2.92 3.574(11) 127.6 .
C2 H2C Br3 0.96 2.93 3.644(6) 132.5 4_565

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.146
_refine_diff_density_min         -3.658
_refine_diff_density_rms         0.165
