# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3A
_database_code_depnum_ccdc_archive 'CCDC 2164738'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H23 F3 N O3 S Sb'
_chemical_formula_sum            'C19 H23 F3 N O3 S Sb'
_chemical_formula_weight         524.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.0671(18)
_cell_length_b                   9.5855(11)
_cell_length_c                   17.307(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.010(5)
_cell_angle_gamma                90
_cell_volume                     2192.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4783
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.89

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.587
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    1.397
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            23704
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3874
_reflns_number_gt                3065
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0284P)²+0.6937P] 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         3874
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.4524(2) 0.5175(3) 0.1559(2) 0.0265(8) Uani 1 1 d . . . . .
C2 C 0.3728(2) 0.5725(4) 0.0913(2) 0.0267(8) Uani 1 1 d . . . . .
C3 C 0.2924(3) 0.4895(4) 0.0466(2) 0.0359(9) Uani 1 1 d . . . . .
H3 H 0.239026 0.527534 0.001666 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2902(3) 0.3507(4) 0.0678(3) 0.0413(10) Uani 1 1 d . . . . .
H4 H 0.234104 0.294032 0.038251 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3683(3) 0.2945(4) 0.1310(3) 0.0379(10) Uani 1 1 d . . . . .
H5 H 0.366541 0.198861 0.144802 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4498(3) 0.3764(4) 0.1750(2) 0.0332(9) Uani 1 1 d . . . . .
H6 H 0.504242 0.336448 0.218371 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5249(2) 0.8023(3) 0.2817(2) 0.0264(8) Uani 1 1 d . . . . .
C8 C 0.5866(3) 0.9226(4) 0.3059(2) 0.0302(9) Uani 1 1 d . . . . .
C9 C 0.5544(3) 1.0314(4) 0.3431(3) 0.0430(11) Uani 1 1 d . . . . .
H9 H 0.595801 1.112077 0.358822 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4649(3) 1.0272(4) 0.3582(3) 0.0535(13) Uani 1 1 d . . . . .
C11 C 0.4077(3) 0.9060(4) 0.3374(3) 0.0494(12) Uani 1 1 d . . . . .
H11 H 0.346208 0.900764 0.348568 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6881(3) 0.9367(4) 0.2951(3) 0.0429(11) Uani 1 1 d . . . . .
H12A H 0.718275 1.026837 0.316954 0.064 Uiso 1 1 calc R U . . .
H12B H 0.679307 0.931083 0.236458 0.064 Uiso 1 1 calc R U . . .
H12C H 0.732779 0.861223 0.324717 0.064 Uiso 1 1 calc R U . . .
C13 C 0.4308(4) 1.1493(5) 0.3978(4) 0.097(2) Uani 1 1 d . . . . .
H13A H 0.478737 1.163233 0.453642 0.146 Uiso 1 1 calc R U . . .
H13B H 0.363445 1.130046 0.400147 0.146 Uiso 1 1 calc R U . . .
H13C H 0.428188 1.233776 0.365194 0.146 Uiso 1 1 calc R U . . .
C14 C 0.3716(3) 0.6622(4) 0.2871(3) 0.0421(10) Uani 1 1 d . . . . .
H14A H 0.327780 0.667058 0.320492 0.063 Uiso 1 1 calc R U . . .
H14B H 0.415238 0.579764 0.302969 0.063 Uiso 1 1 calc R U . . .
H14C H 0.329920 0.655625 0.228849 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3746(2) 0.7265(4) 0.0745(2) 0.0308(9) Uani 1 1 d . . . . .
H15A H 0.333733 0.745762 0.016402 0.037 Uiso 1 1 calc R U . . .
H15B H 0.344486 0.778575 0.109865 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5161(3) 0.7270(4) 0.0244(2) 0.0369(9) Uani 1 1 d . . . . .
H16A H 0.474417 0.769921 -0.027541 0.055 Uiso 1 1 calc R U . . .
H16B H 0.510580 0.625248 0.019492 0.055 Uiso 1 1 calc R U . . .
H16C H 0.586833 0.754759 0.037021 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4847(3) 0.9289(3) 0.0960(3) 0.0347(9) Uani 1 1 d . . . . .
H17A H 0.554049 0.960081 0.104980 0.052 Uiso 1 1 calc R U . . .
H17B H 0.463984 0.960338 0.141727 0.052 Uiso 1 1 calc R U . . .
H17C H 0.439060 0.968305 0.044414 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6555(3) 0.5144(4) 0.4773(3) 0.0375(10) Uani 1 1 d . . . . .
C19 C 0.4367(3) 0.7924(4) 0.3011(2) 0.0344(9) Uani 1 1 d . . . . .
F1 F 0.6201(2) 0.6420(2) 0.47396(17) 0.0613(7) Uani 1 1 d . . . . .
F2 F 0.73001(17) 0.4991(2) 0.54915(14) 0.0470(6) Uani 1 1 d . . . . .
F3 F 0.58416(17) 0.4249(3) 0.47672(16) 0.0602(7) Uani 1 1 d . . . . .
N1 N 0.4804(2) 0.7741(3) 0.09131(18) 0.0255(7) Uani 1 1 d . . . . .
O2 O 0.77455(19) 0.5868(3) 0.39914(17) 0.0445(7) Uani 1 1 d . . . . .
O1 O 0.60864(18) 0.4968(2) 0.32185(16) 0.0389(7) Uani 1 1 d . . . . .
O3 O 0.7371(2) 0.3418(3) 0.40495(17) 0.0499(8) Uani 1 1 d . . . . .
S1 S 0.70130(7) 0.48132(10) 0.39256(6) 0.0307(2) Uani 1 1 d . . . . .
Sb1 Sb 0.57657(2) 0.65581(2) 0.21026(2) 0.02621(9) 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
C1 C2 1.388(5) . ?
C1 C6 1.396(5) . ?
C1 Sb1 2.138(3) . ?
C2 C3 1.383(5) . ?
C2 C15 1.506(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.368(6) . ?
C5 C6 1.383(5) . ?
C7 C19 1.397(5) . ?
C7 C8 1.418(5) . ?
C7 Sb1 2.155(3) . ?
C8 C9 1.381(5) . ?
C8 C12 1.508(5) . ?
C9 C10 1.371(5) . ?
C10 C11 1.389(5) . ?
C10 C13 1.514(6) . ?
C11 C19 1.386(5) . ?
C14 C19 1.517(5) . ?
C15 N1 1.487(4) . ?
C16 N1 1.481(4) . ?
C17 N1 1.486(4) . ?
C18 F1 1.314(4) . ?
C18 F3 1.318(4) . ?
C18 F2 1.332(4) . ?
C18 S1 1.820(4) . ?
N1 Sb1 2.334(3) . ?
O2 S1 1.420(3) . ?
O1 S1 1.458(3) . ?
O1 Sb1 2.379(3) . ?
O3 S1 1.419(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
C2 C1 C6 118.7(3) . . ?
C2 C1 Sb1 115.5(2) . . ?
C6 C1 Sb1 125.5(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C15 121.4(3) . . ?
C1 C2 C15 117.8(3) . . ?
C2 C3 C4 119.6(4) . . ?
C5 C4 C3 120.4(4) . . ?
C4 C5 C6 120.3(4) . . ?
C5 C6 C1 120.2(4) . . ?
C19 C7 C8 119.3(3) . . ?
C19 C7 Sb1 126.6(3) . . ?
C8 C7 Sb1 114.0(2) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C12 117.8(3) . . ?
C7 C8 C12 123.1(3) . . ?
C10 C9 C8 122.4(4) . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 C13 121.2(4) . . ?
C11 C10 C13 121.2(4) . . ?
C19 C11 C10 122.7(4) . . ?
N1 C15 C2 110.1(3) . . ?
F1 C18 F3 109.2(3) . . ?
F1 C18 F2 108.0(3) . . ?
F3 C18 F2 106.8(3) . . ?
F1 C18 S1 111.1(3) . . ?
F3 C18 S1 111.0(3) . . ?
F2 C18 S1 110.6(3) . . ?
C11 C19 C7 118.6(3) . . ?
C11 C19 C14 117.7(3) . . ?
C7 C19 C14 123.7(3) . . ?
C16 N1 C17 109.2(3) . . ?
C16 N1 C15 109.8(3) . . ?
C17 N1 C15 109.6(3) . . ?
C16 N1 Sb1 107.0(2) . . ?
C17 N1 Sb1 115.9(2) . . ?
C15 N1 Sb1 105.2(2) . . ?
S1 O1 Sb1 127.80(15) . . ?
O3 S1 O2 116.69(18) . . ?
O3 S1 O1 113.05(16) . . ?
O2 S1 O1 114.24(16) . . ?
O3 S1 C18 104.31(18) . . ?
O2 S1 C18 104.96(17) . . ?
O1 S1 C18 101.38(17) . . ?
C1 Sb1 C7 105.74(12) . . ?
C1 Sb1 N1 76.90(12) . . ?
C7 Sb1 N1 88.96(11) . . ?
C1 Sb1 O1 81.90(11) . . ?
C7 Sb1 O1 87.68(11) . . ?
N1 Sb1 O1 156.76(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(5) . . . . ?
Sb1 C1 C2 C3 174.3(3) . . . . ?
C6 C1 C2 C15 177.0(3) . . . . ?
Sb1 C1 C2 C15 -8.9(4) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C15 C2 C3 C4 -175.3(3) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
Sb1 C1 C6 C5 -174.8(3) . . . . ?
C19 C7 C8 C9 -4.4(5) . . . . ?
Sb1 C7 C8 C9 172.2(3) . . . . ?
C19 C7 C8 C12 173.8(4) . . . . ?
Sb1 C7 C8 C12 -9.6(5) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C12 C8 C9 C10 -177.9(4) . . . . ?
C8 C9 C10 C11 2.3(7) . . . . ?
C8 C9 C10 C13 -178.9(5) . . . . ?
C9 C10 C11 C19 -1.3(7) . . . . ?
C13 C10 C11 C19 179.9(5) . . . . ?
C3 C2 C15 N1 -147.9(3) . . . . ?
C1 C2 C15 N1 35.2(4) . . . . ?
C10 C11 C19 C7 -2.6(7) . . . . ?
C10 C11 C19 C14 175.6(4) . . . . ?
C8 C7 C19 C11 5.4(6) . . . . ?
Sb1 C7 C19 C11 -170.7(3) . . . . ?
C8 C7 C19 C14 -172.7(4) . . . . ?
Sb1 C7 C19 C14 11.2(5) . . . . ?
C2 C15 N1 C16 74.8(4) . . . . ?
C2 C15 N1 C17 -165.3(3) . . . . ?
C2 C15 N1 Sb1 -40.0(3) . . . . ?
Sb1 O1 S1 O3 -127.8(2) . . . . ?
Sb1 O1 S1 O2 8.8(3) . . . . ?
Sb1 O1 S1 C18 121.1(2) . . . . ?
F1 C18 S1 O3 179.7(3) . . . . ?
F3 C18 S1 O3 -58.6(3) . . . . ?
F2 C18 S1 O3 59.8(3) . . . . ?
F1 C18 S1 O2 56.4(3) . . . . ?
F3 C18 S1 O2 178.2(3) . . . . ?
F2 C18 S1 O2 -63.4(3) . . . . ?
F1 C18 S1 O1 -62.7(3) . . . . ?
F3 C18 S1 O1 59.0(3) . . . . ?
F2 C18 S1 O1 177.4(2) . . . . ?

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
_geom_hbond_publ_flag
C15 H15A O2 0.99 2.50 3.387(5) 149.5 4_575 yes
C16 H16C O3 0.98 2.48 3.444(5) 168.5 2_655 yes

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_1B
_database_code_depnum_ccdc_archive 'CCDC 2164735'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H21 Cl N Sb'
_chemical_formula_sum            'C17 H21 Cl N Sb'
_chemical_formula_weight         396.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.6015(6)
_cell_length_b                   12.9734(9)
_cell_length_c                   15.5648(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.132(2)
_cell_angle_gamma                90
_cell_volume                     1691.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.40

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.556
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    1.780
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            23276
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4095
_reflns_number_gt                3576
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0232P)²+1.4173P] 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         4095
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6273(3) 0.18588(18) 0.38034(16) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.7300(3) 0.25001(19) 0.34885(15) 0.0243(5) Uani 1 1 d . . . . .
C3 C 0.8929(3) 0.2489(2) 0.38428(17) 0.0334(6) Uani 1 1 d . . . . .
H3 H 0.962722 0.292939 0.361991 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9515(3) 0.1812(2) 0.45353(18) 0.0354(6) Uani 1 1 d . . . . .
H4 H 1.062870 0.179091 0.478964 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8496(3) 0.1172(2) 0.48568(17) 0.0323(6) Uani 1 1 d . . . . .
H5 H 0.891604 0.071910 0.533262 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6864(3) 0.11816(19) 0.44928(17) 0.0280(5) Uani 1 1 d . . . . .
H6 H 0.616636 0.073507 0.471023 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6498(4) 0.4247(2) 0.30425(19) 0.0358(6) Uani 1 1 d . . . . .
H7A H 0.611987 0.430043 0.358928 0.054 Uiso 1 1 calc R U . . .
H7B H 0.579752 0.464931 0.257799 0.054 Uiso 1 1 calc R U . . .
H7C H 0.758939 0.451445 0.314143 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7067(4) 0.3039(2) 0.19577(18) 0.0392(7) Uani 1 1 d . . . . .
H8A H 0.818127 0.326634 0.206693 0.059 Uiso 1 1 calc R U . . .
H8B H 0.641534 0.345809 0.148690 0.059 Uiso 1 1 calc R U . . .
H8C H 0.699699 0.231289 0.177906 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3028(3) 0.34119(18) 0.33525(15) 0.0223(5) Uani 1 1 d . . . . .
C10 C 0.2190(3) 0.40433(19) 0.26698(17) 0.0269(5) Uani 1 1 d . . . . .
C11 C 0.1399(3) 0.4916(2) 0.2875(2) 0.0356(6) Uani 1 1 d . . . . .
H11 H 0.082520 0.533691 0.241084 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1433(3) 0.5181(2) 0.3737(2) 0.0385(7) Uani 1 1 d . . . . .
C13 C 0.2311(3) 0.4570(2) 0.44077(19) 0.0344(6) Uani 1 1 d . . . . .
H13 H 0.236288 0.475958 0.500317 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3117(3) 0.36923(19) 0.42382(16) 0.0261(5) Uani 1 1 d . . . . .
C15 C 0.2119(4) 0.3822(2) 0.17050(17) 0.0389(6) Uani 1 1 d . . . . .
H15A H 0.155772 0.438477 0.134238 0.058 Uiso 1 1 calc R U . . .
H15B H 0.154676 0.317361 0.153591 0.058 Uiso 1 1 calc R U . . .
H15C H 0.320546 0.376520 0.161323 0.058 Uiso 1 1 calc R U . . .
C16 C 0.0536(4) 0.6118(3) 0.3947(3) 0.0624(10) Uani 1 1 d . . . . .
H16A H -0.022074 0.590786 0.429868 0.094 Uiso 1 1 calc R U . . .
H16B H -0.004618 0.643516 0.339585 0.094 Uiso 1 1 calc R U . . .
H16C H 0.129509 0.661591 0.428077 0.094 Uiso 1 1 calc R U . . .
C17 C 0.4077(3) 0.3094(2) 0.50090(17) 0.0359(6) Uani 1 1 d . . . . .
H17A H 0.521827 0.319695 0.504271 0.054 Uiso 1 1 calc R U . . .
H17B H 0.382074 0.235917 0.492939 0.054 Uiso 1 1 calc R U . . .
H17C H 0.381679 0.333699 0.555570 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.27121(7) 0.08384(5) 0.37628(4) 0.02928(13) Uani 1 1 d . . . . .
Sb1 Sb 0.40192(2) 0.20341(2) 0.29125(2) 0.02129(6) Uani 1 1 d . . . . .
N1 N 0.6477(3) 0.31581(15) 0.27701(14) 0.0264(4) 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
C1 C2 1.381(3) . ?
C1 C6 1.391(3) . ?
C1 Sb1 2.124(2) . ?
C2 C3 1.385(3) . ?
C2 N1 1.456(3) . ?
C3 C4 1.392(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.389(3) . ?
C7 N1 1.474(3) . ?
C8 N1 1.474(3) . ?
C9 C10 1.404(3) . ?
C9 C14 1.411(3) . ?
C9 Sb1 2.158(2) . ?
C10 C11 1.394(4) . ?
C10 C15 1.516(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.389(4) . ?
C12 C16 1.513(4) . ?
C13 C14 1.390(3) . ?
C14 C17 1.508(4) . ?
Cl1 Sb1 2.4695(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.2(2) . . ?
C2 C1 Sb1 105.42(16) . . ?
C6 C1 Sb1 133.68(18) . . ?
C1 C2 C3 121.5(2) . . ?
C1 C2 N1 112.8(2) . . ?
C3 C2 N1 125.7(2) . . ?
C2 C3 C4 118.1(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 120.8(2) . . ?
C5 C6 C1 118.6(2) . . ?
C10 C9 C14 119.6(2) . . ?
C10 C9 Sb1 114.52(17) . . ?
C14 C9 Sb1 125.88(17) . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 C15 117.9(2) . . ?
C9 C10 C15 122.5(2) . . ?
C12 C11 C10 121.5(3) . . ?
C11 C12 C13 118.4(2) . . ?
C11 C12 C16 120.7(3) . . ?
C13 C12 C16 120.9(3) . . ?
C12 C13 C14 122.3(3) . . ?
C13 C14 C9 118.6(2) . . ?
C13 C14 C17 118.5(2) . . ?
C9 C14 C17 122.9(2) . . ?
C1 Sb1 C9 104.43(9) . . ?
C1 Sb1 Cl1 92.41(6) . . ?
C9 Sb1 Cl1 95.14(6) . . ?
C2 N1 C7 111.7(2) . . ?
C2 N1 C8 113.3(2) . . ?
C7 N1 C8 111.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(4) . . . . ?
Sb1 C1 C2 C3 -171.7(2) . . . . ?
C6 C1 C2 N1 -179.8(2) . . . . ?
Sb1 C1 C2 N1 8.3(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
N1 C2 C3 C4 179.5(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
Sb1 C1 C6 C5 169.55(19) . . . . ?
C14 C9 C10 C11 -2.7(3) . . . . ?
Sb1 C9 C10 C11 175.36(18) . . . . ?
C14 C9 C10 C15 176.6(2) . . . . ?
Sb1 C9 C10 C15 -5.3(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C15 C10 C11 C12 -178.8(2) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C10 C11 C12 C16 -178.6(3) . . . . ?
C11 C12 C13 C14 -1.7(4) . . . . ?
C16 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C12 C13 C14 C17 178.3(2) . . . . ?
C10 C9 C14 C13 2.6(3) . . . . ?
Sb1 C9 C14 C13 -175.26(18) . . . . ?
C10 C9 C14 C17 -176.1(2) . . . . ?
Sb1 C9 C14 C17 6.1(3) . . . . ?
C1 C2 N1 C7 110.4(2) . . . . ?
C3 C2 N1 C7 -69.5(3) . . . . ?
C1 C2 N1 C8 -122.9(2) . . . . ?
C3 C2 N1 C8 57.1(3) . . . . ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_4B
_database_code_depnum_ccdc_archive 'CCDC 2164741'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C30 H31 N O Sb, C H2 Cl2'
_chemical_formula_sum            'C47 H33 Al Cl2 F36 N O5 Sb'
_chemical_formula_weight         1595.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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                   12.3903(18)
_cell_length_b                   15.266(2)
_cell_length_c                   17.646(3)
_cell_angle_alpha                99.484(5)
_cell_angle_beta                 109.810(5)
_cell_angle_gamma                106.208(4)
_cell_volume                     2888.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8819
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      23.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.835
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            71280
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.789
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10155
_reflns_number_gt                7623
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0447P)²+9.6012P] 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         10155
_refine_ls_number_parameters     1280
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.078
_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_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
C1 C 0.1736(4) 0.3881(3) 0.6697(3) 0.0290(11) Uani 1 1 d . . . . .
C2 C 0.1187(4) 0.2966(3) 0.6030(3) 0.0295(11) Uani 1 1 d . . . . .
C3 C 0.0028(5) 0.2721(4) 0.5385(3) 0.0357(12) Uani 1 1 d . . . . .
H3 H -0.041167 0.314146 0.537505 0.043 Uiso 1 1 calc R U . . .
C4 C -0.0479(5) 0.1869(4) 0.4763(4) 0.0428(14) Uani 1 1 d . . . . .
H4 H -0.126821 0.170139 0.432463 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0156(5) 0.1263(4) 0.4777(4) 0.0450(14) Uani 1 1 d . . . . .
H5 H -0.020671 0.067040 0.435221 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1309(6) 0.1496(4) 0.5395(4) 0.0455(14) Uani 1 1 d . . . . .
H6 H 0.175039 0.107896 0.538344 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1824(5) 0.2338(4) 0.6032(3) 0.0358(12) Uani 1 1 d . . . . .
H7 H 0.260944 0.249248 0.647038 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2707(5) 0.4006(4) 0.7510(3) 0.0331(12) Uani 1 1 d . . . . .
C9 C 0.3767(5) 0.4802(4) 0.7853(4) 0.0438(14) Uani 1 1 d . . . . .
H9 H 0.387177 0.527074 0.756328 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4677(6) 0.4917(6) 0.8618(4) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.541601 0.546012 0.885238 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4512(8) 0.4248(6) 0.9038(4) 0.077(2) Uani 1 1 d . . . . .
H11 H 0.514302 0.432837 0.956334 0.092 Uiso 1 1 calc R U . . .
C12 C 0.3453(8) 0.3464(6) 0.8713(4) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.334052 0.301420 0.901897 0.084 Uiso 1 1 calc R U . . .
C13 C 0.2548(6) 0.3328(4) 0.7940(4) 0.0472(15) Uani 1 1 d . . . . .
H13 H 0.182209 0.277417 0.770295 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1141(4) 0.5253(3) 0.8271(3) 0.0289(11) Uani 1 1 d . . . . .
C15 C 0.2004(5) 0.5617(4) 0.9119(3) 0.0338(12) Uani 1 1 d . . . . .
C16 C 0.1786(6) 0.5148(4) 0.9694(3) 0.0436(14) Uani 1 1 d . . . . .
H16 H 0.236986 0.538640 1.026256 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0758(6) 0.4354(4) 0.9473(4) 0.0446(14) Uani 1 1 d . . . . .
C18 C -0.0092(5) 0.4024(4) 0.8645(3) 0.0370(13) Uani 1 1 d . . . . .
H18 H -0.081618 0.348509 0.848631 0.044 Uiso 1 1 calc R U . . .
C19 C 0.0076(5) 0.4456(3) 0.8035(3) 0.0302(11) Uani 1 1 d . . . . .
C20 C -0.0905(5) 0.4034(4) 0.7154(3) 0.0399(13) Uani 1 1 d . . . . .
H20A H -0.067489 0.440133 0.679064 0.060 Uiso 1 1 calc R U . . .
H20B H -0.099134 0.337166 0.694199 0.060 Uiso 1 1 calc R U . . .
H20C H -0.168885 0.405256 0.715475 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3140(5) 0.6496(4) 0.9415(4) 0.0501(15) Uani 1 1 d . . . . .
H21A H 0.316080 0.674045 0.893821 0.075 Uiso 1 1 calc R U . . .
H21B H 0.312422 0.698332 0.984467 0.075 Uiso 1 1 calc R U . . .
H21C H 0.387323 0.633679 0.965462 0.075 Uiso 1 1 calc R U . . .
C22 C 0.0565(7) 0.3854(5) 1.0110(4) 0.0643(19) Uani 1 1 d . . . . .
H22A H -0.021245 0.330744 0.983919 0.096 Uiso 1 1 calc R U . . .
H22B H 0.124510 0.363293 1.033873 0.096 Uiso 1 1 calc R U . . .
H22C H 0.053640 0.429640 1.056707 0.096 Uiso 1 1 calc R U . . .
C23 C -0.0147(4) 0.6695(3) 0.6915(3) 0.0294(11) Uani 1 1 d . . . . .
C24 C 0.0016(4) 0.5913(3) 0.6522(3) 0.0282(11) Uani 1 1 d . . . . .
C25 C -0.0805(5) 0.5388(4) 0.5709(3) 0.0337(12) Uani 1 1 d . . . . .
H25 H -0.069729 0.485631 0.542286 0.040 Uiso 1 1 calc R U . . .
C26 C -0.1790(5) 0.5652(4) 0.5319(3) 0.0368(12) Uani 1 1 d . . . . .
H26 H -0.236601 0.529417 0.476259 0.044 Uiso 1 1 calc R U . . .
C27 C -0.1945(5) 0.6432(4) 0.5731(4) 0.0410(13) Uani 1 1 d . . . . .
H27 H -0.262446 0.660264 0.545268 0.049 Uiso 1 1 calc R U . . .
C28 C -0.1124(5) 0.6966(4) 0.6541(4) 0.0388(13) Uani 1 1 d . . . . .
H28 H -0.122907 0.749857 0.682884 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0347(5) 0.7183(4) 0.8422(3) 0.0397(13) Uani 1 1 d . . . . .
H29A H 0.102895 0.750480 0.897538 0.060 Uiso 1 1 calc R U . . .
H29B H -0.022670 0.752489 0.832749 0.060 Uiso 1 1 calc R U . . .
H29C H -0.008412 0.652808 0.839910 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1619(5) 0.8138(3) 0.7837(4) 0.0444(14) Uani 1 1 d . . . . .
H30A H 0.225779 0.842727 0.841071 0.067 Uiso 1 1 calc R U . . .
H30B H 0.200561 0.809744 0.743802 0.067 Uiso 1 1 calc R U . . .
H30C H 0.111295 0.853095 0.771217 0.067 Uiso 1 1 calc R U . . .
C36 C 0.8650(5) 1.0478(3) 0.7423(3) 0.0312(11) Uani 1 1 d . . . . .
C37 C 0.8631(8) 1.0950(5) 0.6722(5) 0.0654(19) Uani 1 1 d D . . . .
C38 C 0.9404(7) 0.9823(5) 0.7431(5) 0.068(2) Uani 1 1 d D . . . .
C39 C 0.9286(6) 1.1249(5) 0.8293(5) 0.0570(17) Uani 1 1 d D U . . .
N1 N 0.0833(4) 0.7170(3) 0.7762(3) 0.0304(9) Uani 1 1 d . . . . .
O1 O 0.1363(3) 0.4536(2) 0.6544(2) 0.0331(8) Uani 1 1 d . . . . .
O3 O 0.5677(4) 1.0444(3) 0.7687(3) 0.0624(12) Uani 1 1 d . . . . .
O4 O 0.7505(3) 0.9971(3) 0.7280(3) 0.0532(11) Uani 1 1 d . . . . .
O5 O 0.6771(4) 0.9311(3) 0.8457(3) 0.0608(12) Uani 1 1 d . . . . .
F2 F 0.9544(5) 1.0842(3) 0.8912(3) 0.0956(16) Uani 1 1 d . . . . .
F9 F 0.7994(5) 1.0371(4) 0.5983(3) 0.0993(17) Uani 1 1 d . . . . .
Al1 Al 0.62820(12) 0.95920(9) 0.75386(8) 0.0229(3) Uani 1 1 d . . . . .
Sb1 Sb 0.16901(3) 0.59816(2) 0.74460(2) 0.03063(12) Uani 1 1 d . . . . .
C52 C 0.3829(9) 0.5452(9) 0.3366(7) 0.151(6) Uani 1 1 d D . . . .
H52A H 0.360821 0.601260 0.351093 0.182 Uiso 1 1 calc R U . A 1
H52B H 0.356192 0.501179 0.367572 0.182 Uiso 1 1 calc R U . A 1
C32 C 0.5027(13) 1.0992(11) 0.7500(8) 0.036(3) Uani 0.597(3) 1 d D U P B 1
C33 C 0.4531(10) 1.0826(7) 0.6532(6) 0.063(3) Uani 0.597(3) 1 d D U P B 1
C34 C 0.3912(10) 1.0788(8) 0.7749(8) 0.063(3) Uani 0.597(3) 1 d D U P B 1
C35 C 0.5889(11) 1.2044(9) 0.7941(8) 0.092(5) Uani 0.597(3) 1 d D U P B 1
C40 C 0.4820(13) 0.7890(12) 0.6062(11) 0.038(3) Uani 0.597(3) 1 d D U P B 1
C41 C 0.5406(10) 0.8150(7) 0.5441(6) 0.063(3) Uani 0.597(3) 1 d D U P B 1
C42 C 0.3421(9) 0.7533(8) 0.5641(7) 0.070(3) Uani 0.597(3) 1 d D U P B 1
C43 C 0.5240(11) 0.7111(7) 0.6382(7) 0.066(3) Uani 0.597(3) 1 d D U P B 1
C44 C 0.6746(12) 0.9079(10) 0.9115(11) 0.038(3) Uani 0.597(3) 1 d D U P B 1
C45 C 0.5436(10) 0.8878(8) 0.9092(7) 0.067(3) Uani 0.597(3) 1 d D U P B 1
C46 C 0.7611(11) 0.9967(8) 0.9898(8) 0.069(4) Uani 0.597(3) 1 d D U P B 1
C47 C 0.7153(12) 0.8242(9) 0.9257(7) 0.077(4) Uani 0.597(3) 1 d D U P B 1
O2 O 0.5091(13) 0.8635(12) 0.6753(10) 0.032(2) Uani 0.597(3) 1 d . . P B 1
F1 F 0.8621(18) 1.1750(13) 0.8339(14) 0.152(7) Uani 0.597(3) 1 d . U P B 1
F3 F 1.0295(10) 1.1939(7) 0.8409(9) 0.050(2) Uani 0.597(3) 1 d . U P B 1
F4 F 1.0590(11) 1.0178(9) 0.7830(8) 0.099(4) Uani 0.597(3) 1 d . U P B 1
F5 F 0.8970(9) 0.9132(5) 0.7832(6) 0.070(3) Uani 0.597(3) 1 d . U P B 1
F6 F 0.897(2) 0.9285(15) 0.6682(13) 0.148(7) Uani 0.597(3) 1 d . U P B 1
F7 F 0.8498(9) 1.1761(5) 0.6871(5) 0.063(2) Uani 0.597(3) 1 d . U P B 1
F8 F 0.9861(8) 1.1204(6) 0.6737(6) 0.070(2) Uani 0.597(3) 1 d . U P B 1
F10 F 0.5322(6) 1.0698(5) 0.6258(3) 0.0627(18) Uani 0.597(3) 1 d D . P B 1
F11 F 0.3490(9) 1.0061(7) 0.6142(6) 0.105(4) Uani 0.597(3) 1 d D . P B 1
F12 F 0.4292(8) 1.1611(5) 0.6366(6) 0.083(3) Uani 0.597(3) 1 d D . P B 1
F13 F 0.6569(8) 1.2273(6) 0.7478(7) 0.087(3) Uani 0.597(3) 1 d D . P B 1
F14 F 0.5286(12) 1.2625(9) 0.8009(8) 0.116(5) Uani 0.597(3) 1 d D U P B 1
F15 F 0.6627(10) 1.2167(7) 0.8737(5) 0.106(4) Uani 0.597(3) 1 d D . P B 1
F16 F 0.311(2) 1.1163(14) 0.7346(11) 0.098(6) Uani 0.597(3) 1 d D . P B 1
F17 F 0.4346(9) 1.1231(8) 0.8593(6) 0.095(3) Uani 0.597(3) 1 d D U P B 1
F18 F 0.3370(7) 0.9912(5) 0.7646(7) 0.086(3) Uani 0.597(3) 1 d D . P B 1
F19 F 0.2960(13) 0.6632(8) 0.5146(6) 0.092(5) Uani 0.597(3) 1 d D . P B 1
F20 F 0.2846(9) 0.7489(7) 0.6194(7) 0.056(3) Uani 0.597(3) 1 d D . P B 1
F21 F 0.3095(11) 0.8116(8) 0.5171(8) 0.082(4) Uani 0.597(3) 1 d D . P B 1
F22 F 0.5199(9) 0.6471(6) 0.5764(6) 0.085(3) Uani 0.597(3) 1 d D . P B 1
F23 F 0.6403(9) 0.7520(7) 0.6946(6) 0.074(3) Uani 0.597(3) 1 d D . P B 1
F24 F 0.4523(8) 0.6752(7) 0.6780(6) 0.080(3) Uani 0.597(3) 1 d D . P B 1
F25 F 0.6555(12) 0.8181(9) 0.5737(7) 0.071(4) Uani 0.597(3) 1 d D . P B 1
F26 F 0.4734(12) 0.7549(6) 0.4687(5) 0.121(4) Uani 0.597(3) 1 d D . P B 1
F27 F 0.5396(10) 0.9012(6) 0.5409(6) 0.073(3) Uani 0.597(3) 1 d D . P B 1
F28 F 0.5247(7) 0.8442(6) 0.9639(4) 0.079(2) Uani 0.597(3) 1 d D . P B 1
F29 F 0.4637(12) 0.8345(10) 0.8320(6) 0.086(4) Uani 0.597(3) 1 d D . P B 1
F30 F 0.5269(9) 0.9730(6) 0.9240(5) 0.103(3) Uani 0.597(3) 1 d D . P B 1
F31 F 0.7366(9) 0.9905(6) 1.0562(5) 0.098(3) Uani 0.597(3) 1 d D . P B 1
F32 F 0.7544(10) 1.0756(6) 0.9707(5) 0.111(4) Uani 0.597(3) 1 d D . P B 1
F33 F 0.8782(7) 1.0013(10) 1.0095(6) 0.133(5) Uani 0.597(3) 1 d D . P B 1
F34 F 0.8085(13) 0.8244(12) 0.9070(10) 0.159(8) Uani 0.597(3) 1 d D . P B 1
F35 F 0.6123(12) 0.7414(6) 0.8715(6) 0.129(5) Uani 0.597(3) 1 d D . P B 1
F36 F 0.7382(9) 0.8146(7) 1.0021(5) 0.103(3) Uani 0.597(3) 1 d D . P B 1
Cl1 Cl 0.5350(4) 0.5822(4) 0.3740(3) 0.0761(15) Uani 0.597(3) 1 d . . P B 1
Cl2 Cl 0.2967(10) 0.4892(6) 0.2312(6) 0.124(4) Uani 0.597(3) 1 d . . P B 1
C32' C 0.504(2) 1.0979(17) 0.7667(12) 0.047(5) Uani 0.403(3) 1 d D U P B 2
C33' C 0.5119(14) 1.1083(11) 0.8601(9) 0.075(4) Uani 0.403(3) 1 d D U P B 2
C34' C 0.3683(13) 1.0485(10) 0.7083(10) 0.069(4) Uani 0.403(3) 1 d D U P B 2
C35' C 0.5546(13) 1.2005(11) 0.7620(9) 0.058(5) Uani 0.403(3) 1 d D U P B 2
C40' C 0.4658(19) 0.7917(18) 0.6053(17) 0.039(4) Uani 0.403(3) 1 d D U P B 2
C41' C 0.5537(11) 0.7426(9) 0.5904(8) 0.048(3) Uani 0.403(3) 1 d D U P B 2
C42' C 0.4195(11) 0.8328(9) 0.5306(8) 0.044(3) Uani 0.403(3) 1 d D U P B 2
C43' C 0.3544(12) 0.7161(9) 0.6067(9) 0.043(3) Uani 0.403(3) 1 d D U P B 2
C44' C 0.6817(17) 0.8910(15) 0.9087(16) 0.039(4) Uani 0.403(3) 1 d D U P B 2
C46' C 0.7240(13) 0.9610(10) 0.9962(10) 0.059(5) Uani 0.403(3) 1 d D U P B 2
C47' C 0.7841(11) 0.8499(9) 0.9126(11) 0.044(4) Uani 0.403(3) 1 d D U P B 2
C45' C 0.5611(11) 0.8101(10) 0.8904(8) 0.054(4) Uani 0.403(3) 1 d D U P B 2
O2' O 0.540(2) 0.864(2) 0.6714(19) 0.093(10) Uani 0.403(3) 1 d . . P B 2
F1' F 0.8485(12) 1.1640(12) 0.8407(10) 0.040(3) Uani 0.403(3) 1 d D U P B 2
F3' F 1.0373(18) 1.1727(17) 0.8335(18) 0.145(11) Uani 0.403(3) 1 d D U P B 2
F4' F 1.0510(11) 1.0488(11) 0.7450(14) 0.113(6) Uani 0.403(3) 1 d D U P B 2
F5' F 0.9669(18) 0.9553(16) 0.8049(13) 0.130(7) Uani 0.403(3) 1 d D U P B 2
F6' F 0.9123(14) 0.9217(13) 0.6704(10) 0.049(4) Uani 0.403(3) 1 d D U P B 2
F7' F 0.7556(19) 1.1195(18) 0.6551(15) 0.172(8) Uani 0.403(3) 1 d D U P B 2
F8' F 0.9363(19) 1.1614(13) 0.6723(10) 0.130(8) Uani 0.403(3) 1 d D U P B 2
F10' F 0.4750(17) 1.1733(10) 0.8857(11) 0.153(9) Uani 0.403(3) 1 d D . P B 2
F11' F 0.6271(11) 1.1338(9) 0.9110(7) 0.113(5) Uani 0.403(3) 1 d D . P B 2
F12' F 0.4407(13) 1.0212(9) 0.8573(9) 0.117(5) Uani 0.403(3) 1 d D U P B 2
F13' F 0.6573(10) 1.2476(9) 0.8340(9) 0.079(4) Uani 0.403(3) 1 d D U P B 2
F14' F 0.4802(14) 1.2489(11) 0.7559(10) 0.089(5) Uani 0.403(3) 1 d D . P B 2
F15' F 0.583(2) 1.1927(15) 0.6949(9) 0.138(8) Uani 0.403(3) 1 d D . P B 2
F16' F 0.3312(10) 0.9576(8) 0.6970(12) 0.116(6) Uani 0.403(3) 1 d D . P B 2
F17' F 0.365(2) 1.0665(17) 0.6348(11) 0.29(3) Uani 0.403(3) 1 d D . P B 2
F18' F 0.296(3) 1.086(2) 0.7331(17) 0.110(10) Uani 0.403(3) 1 d D . P B 2
F19' F 0.3885(12) 0.7719(12) 0.4589(7) 0.118(7) Uani 0.403(3) 1 d D . P B 2
F20' F 0.3207(15) 0.8561(10) 0.5301(13) 0.068(5) Uani 0.403(3) 1 d D . P B 2
F21' F 0.5011(15) 0.9143(13) 0.5334(16) 0.152(12) Uani 0.403(3) 1 d D . P B 2
F22' F 0.269(2) 0.6693(15) 0.5296(11) 0.157(14) Uani 0.403(3) 1 d D . P B 2
F23' F 0.3838(12) 0.6520(9) 0.6446(9) 0.079(4) Uani 0.403(3) 1 d D . P B 2
F24' F 0.316(2) 0.7701(15) 0.6498(13) 0.124(9) Uani 0.403(3) 1 d D . P B 2
F25' F 0.6184(16) 0.7204(13) 0.6564(8) 0.089(6) Uani 0.403(3) 1 d D . P B 2
F26' F 0.4815(15) 0.6544(11) 0.5313(9) 0.131(9) Uani 0.403(3) 1 d D . P B 2
F27' F 0.6243(19) 0.7902(16) 0.5572(15) 0.121(11) Uani 0.403(3) 1 d D . P B 2
F28' F 0.5391(10) 0.7371(7) 0.8267(7) 0.092(5) Uani 0.403(3) 1 d D . P B 2
F29' F 0.4642(17) 0.8387(15) 0.8678(10) 0.087(6) Uani 0.403(3) 1 d D . P B 2
F30' F 0.5669(11) 0.7779(12) 0.9567(8) 0.123(6) Uani 0.403(3) 1 d D . P B 2
F31' F 0.6288(11) 0.9832(11) 0.9997(8) 0.132(7) Uani 0.403(3) 1 d D . P B 2
F32' F 0.8134(12) 1.0403(9) 1.0068(8) 0.083(5) Uani 0.403(3) 1 d D . P B 2
F33' F 0.7687(10) 0.9230(11) 1.0580(7) 0.091(4) Uani 0.403(3) 1 d D . P B 2
F34' F 0.8924(8) 0.9205(8) 0.9464(7) 0.079(4) Uani 0.403(3) 1 d D . P B 2
F35' F 0.7622(11) 0.8095(10) 0.8300(8) 0.110(5) Uani 0.403(3) 1 d D . P B 2
F36' F 0.7844(12) 0.7849(9) 0.9515(11) 0.127(7) Uani 0.403(3) 1 d D . P B 2
Cl1' Cl 0.5111(11) 0.5355(8) 0.3848(6) 0.127(4) Uani 0.403(3) 1 d D . P B 2
Cl2' Cl 0.3009(13) 0.4523(7) 0.2443(8) 0.086(3) Uani 0.403(3) 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.245(6) . ?
C1 C8 1.466(7) . ?
C1 C2 1.477(7) . ?
C2 C3 1.397(7) . ?
C2 C7 1.401(7) . ?
C3 C4 1.377(7) . ?
C4 C5 1.370(8) . ?
C5 C6 1.374(8) . ?
C6 C7 1.379(8) . ?
C8 C9 1.377(8) . ?
C8 C13 1.391(7) . ?
C9 C10 1.380(8) . ?
C10 C11 1.368(11) . ?
C11 C12 1.368(11) . ?
C12 C13 1.378(9) . ?
C14 C19 1.400(7) . ?
C14 C15 1.415(7) . ?
C14 Sb1 2.145(5) . ?
C15 C16 1.390(8) . ?
C15 C21 1.507(8) . ?
C16 C17 1.375(8) . ?
C17 C18 1.385(8) . ?
C17 C22 1.505(8) . ?
C18 C19 1.395(7) . ?
C19 C20 1.504(7) . ?
C23 C28 1.379(7) . ?
C23 C24 1.380(7) . ?
C23 N1 1.469(6) . ?
C24 C25 1.383(7) . ?
C24 Sb1 2.121(5) . ?
C25 C26 1.386(7) . ?
C26 C27 1.386(8) . ?
C27 C28 1.382(8) . ?
C29 N1 1.481(6) . ?
C30 N1 1.482(6) . ?
C36 O4 1.326(6) . ?
C36 C37 1.528(8) . ?
C36 C38 1.545(8) . ?
C36 C39 1.559(9) . ?
C37 F8' 1.155(12) . ?
C37 F9 1.281(8) . ?
C37 F7 1.290(10) . ?
C37 F7' 1.431(14) . ?
C37 F8 1.453(12) . ?
C38 F5' 1.203(14) . ?
C38 F6 1.28(2) . ?
C38 F4 1.294(13) . ?
C38 F6' 1.323(16) . ?
C38 F4' 1.446(14) . ?
C38 F5 1.447(12) . ?
C39 F1 1.283(19) . ?
C39 F3' 1.310(17) . ?
C39 F3 1.317(12) . ?
C39 F2 1.334(8) . ?
C39 F1' 1.345(13) . ?
N1 Sb1 2.423(4) . ?
O1 Sb1 2.340(3) . ?
O3 C32' 1.28(3) . ?
O3 C32 1.321(18) . ?
O3 Al1 1.699(4) . ?
O4 Al1 1.704(4) . ?
O5 C44 1.28(2) . ?
O5 C44' 1.35(3) . ?
O5 Al1 1.699(4) . ?
Al1 O2' 1.66(3) . ?
Al1 O2 1.725(17) . ?
C52 Cl1' 1.589(12) . ?
C52 Cl1 1.656(11) . ?
C52 Cl2 1.717(14) . ?
C52 Cl2' 1.734(13) . ?
C32 C35 1.546(14) . ?
C32 C34 1.554(14) . ?
C32 C33 1.554(14) . ?
C33 F10 1.278(11) . ?
C33 F11 1.338(13) . ?
C33 F12 1.366(11) . ?
C34 F18 1.268(11) . ?
C34 F16 1.342(14) . ?
C34 F17 1.374(12) . ?
C35 F14 1.325(14) . ?
C35 F15 1.338(13) . ?
C35 F13 1.376(14) . ?
C40 O2 1.39(3) . ?
C40 C42 1.523(14) . ?
C40 C43 1.540(14) . ?
C40 C41 1.552(15) . ?
C41 F26 1.313(11) . ?
C41 F25 1.325(14) . ?
C41 F27 1.330(12) . ?
C42 F19 1.345(13) . ?
C42 F21 1.364(13) . ?
C42 F20 1.388(13) . ?
C43 F22 1.315(12) . ?
C43 F23 1.333(13) . ?
C43 F24 1.365(12) . ?
C44 C47 1.527(15) . ?
C44 C45 1.551(14) . ?
C44 C46 1.569(15) . ?
C45 F28 1.307(11) . ?
C45 F29 1.329(14) . ?
C45 F30 1.370(12) . ?
C46 F31 1.318(13) . ?
C46 F32 1.320(13) . ?
C46 F33 1.351(13) . ?
C47 F34 1.303(13) . ?
C47 F36 1.323(11) . ?
C47 F35 1.419(16) . ?
C32' C34' 1.527(18) . ?
C32' C35' 1.543(19) . ?
C32' C33' 1.597(18) . ?
C33' F10' 1.281(16) . ?
C33' F11' 1.304(14) . ?
C33' F12' 1.358(14) . ?
C34' F16' 1.292(14) . ?
C34' F18' 1.339(17) . ?
C34' F17' 1.360(17) . ?
C35' F14' 1.323(16) . ?
C35' F15' 1.336(15) . ?
C35' F13' 1.358(15) . ?
C40' O2' 1.30(4) . ?
C40' C43' 1.543(18) . ?
C40' C41' 1.550(19) . ?
C40' C42' 1.555(18) . ?
C41' F25' 1.328(15) . ?
C41' F27' 1.330(16) . ?
C41' F26' 1.390(15) . ?
C42' F19' 1.302(14) . ?
C42' F21' 1.348(15) . ?
C42' F20' 1.366(15) . ?
C43' F24' 1.324(16) . ?
C43' F22' 1.327(15) . ?
C43' F23' 1.336(14) . ?
C44' C45' 1.541(18) . ?
C44' C46' 1.547(19) . ?
C44' C47' 1.553(18) . ?
C46' F32' 1.327(14) . ?
C46' F31' 1.333(14) . ?
C46' F33' 1.346(16) . ?
C47' F36' 1.296(13) . ?
C47' F34' 1.325(14) . ?
C47' F35' 1.39(2) . ?
C45' F30' 1.329(13) . ?
C45' F28' 1.338(14) . ?
C45' F29' 1.348(15) . ?

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 C1 C8 121.6(5) . . ?
O1 C1 C2 118.1(4) . . ?
C8 C1 C2 120.2(4) . . ?
C3 C2 C7 119.1(5) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 120.6(5) . . ?
C4 C3 C2 120.1(5) . . ?
C5 C4 C3 119.9(5) . . ?
C4 C5 C6 121.2(5) . . ?
C5 C6 C7 119.8(5) . . ?
C6 C7 C2 119.8(5) . . ?
C9 C8 C13 120.0(5) . . ?
C9 C8 C1 120.1(5) . . ?
C13 C8 C1 119.9(5) . . ?
C8 C9 C10 119.8(6) . . ?
C11 C10 C9 119.8(7) . . ?
C10 C11 C12 120.9(7) . . ?
C11 C12 C13 119.9(7) . . ?
C12 C13 C8 119.5(7) . . ?
C19 C14 C15 119.8(5) . . ?
C19 C14 Sb1 126.2(4) . . ?
C15 C14 Sb1 113.9(3) . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 C21 119.4(5) . . ?
C14 C15 C21 122.0(5) . . ?
C17 C16 C15 122.6(5) . . ?
C16 C17 C18 117.9(5) . . ?
C16 C17 C22 121.1(6) . . ?
C18 C17 C22 121.0(6) . . ?
C17 C18 C19 122.4(5) . . ?
C18 C19 C14 118.7(5) . . ?
C18 C19 C20 117.8(5) . . ?
C14 C19 C20 123.5(4) . . ?
C28 C23 C24 122.8(5) . . ?
C28 C23 N1 126.0(4) . . ?
C24 C23 N1 111.2(4) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 Sb1 101.0(3) . . ?
C25 C24 Sb1 139.5(4) . . ?
C24 C25 C26 118.7(5) . . ?
C27 C26 C25 120.8(5) . . ?
C28 C27 C26 121.0(5) . . ?
C23 C28 C27 117.3(5) . . ?
O4 C36 C37 108.9(5) . . ?
O4 C36 C38 110.1(5) . . ?
C37 C36 C38 109.0(5) . . ?
O4 C36 C39 110.7(4) . . ?
C37 C36 C39 110.1(5) . . ?
C38 C36 C39 108.1(5) . . ?
F8' C37 F9 111.7(11) . . ?
F9 C37 F7 117.9(7) . . ?
F8' C37 F7' 104.2(16) . . ?
F9 C37 F7' 82.6(13) . . ?
F9 C37 F8 100.9(7) . . ?
F7 C37 F8 103.3(8) . . ?
F8' C37 C36 129.3(11) . . ?
F9 C37 C36 113.5(6) . . ?
F7 C37 C36 112.9(6) . . ?
F7' C37 C36 103.1(8) . . ?
F8 C37 C36 106.2(6) . . ?
F6 C38 F4 116.7(12) . . ?
F5' C38 F6' 117.5(16) . . ?
F5' C38 F4' 108.7(15) . . ?
F6' C38 F4' 95.6(12) . . ?
F6 C38 F5 99.7(12) . . ?
F4 C38 F5 106.0(9) . . ?
F5' C38 C36 114.4(11) . . ?
F6 C38 C36 107.0(11) . . ?
F4 C38 C36 119.8(8) . . ?
F6' C38 C36 116.9(9) . . ?
F4' C38 C36 99.5(8) . . ?
F5 C38 C36 105.1(6) . . ?
F1 C39 F3 98.5(11) . . ?
F1 C39 F2 113.9(12) . . ?
F3' C39 F2 103.3(14) . . ?
F3 C39 F2 108.7(9) . . ?
F3' C39 F1' 124.9(15) . . ?
F2 C39 F1' 104.0(9) . . ?
F1 C39 C36 109.8(11) . . ?
F3' C39 C36 104.5(13) . . ?
F3 C39 C36 115.5(7) . . ?
F2 C39 C36 110.1(5) . . ?
F1' C39 C36 109.4(8) . . ?
C23 N1 C29 112.2(4) . . ?
C23 N1 C30 112.2(4) . . ?
C29 N1 C30 111.4(4) . . ?
C23 N1 Sb1 85.9(3) . . ?
C29 N1 Sb1 120.5(3) . . ?
C30 N1 Sb1 112.2(3) . . ?
C1 O1 Sb1 130.3(3) . . ?
C32' O3 Al1 168.9(9) . . ?
C32 O3 Al1 159.0(7) . . ?
C36 O4 Al1 155.2(4) . . ?
C44 O5 Al1 159.2(7) . . ?
C44' O5 Al1 163.3(9) . . ?
O2' Al1 O5 112.8(12) . . ?
O2' Al1 O3 116.6(10) . . ?
O5 Al1 O3 107.5(2) . . ?
O2' Al1 O4 98.8(9) . . ?
O5 Al1 O4 108.3(2) . . ?
O3 Al1 O4 112.5(2) . . ?
O5 Al1 O2 111.1(5) . . ?
O3 Al1 O2 105.6(5) . . ?
O4 Al1 O2 111.7(4) . . ?
C24 Sb1 C14 104.45(18) . . ?
C24 Sb1 O1 85.19(15) . . ?
C14 Sb1 O1 90.71(15) . . ?
C24 Sb1 N1 61.89(16) . . ?
C14 Sb1 N1 91.61(16) . . ?
O1 Sb1 N1 146.48(13) . . ?
Cl1 C52 Cl2 119.8(8) . . ?
Cl1' C52 Cl2' 108.5(8) . . ?
O3 C32 C35 108.5(11) . . ?
O3 C32 C34 114.4(11) . . ?
C35 C32 C34 109.3(11) . . ?
O3 C32 C33 107.6(10) . . ?
C35 C32 C33 108.9(10) . . ?
C34 C32 C33 108.1(10) . . ?
F10 C33 F11 108.8(9) . . ?
F10 C33 F12 109.9(8) . . ?
F11 C33 F12 109.1(10) . . ?
F10 C33 C32 110.6(9) . . ?
F11 C33 C32 110.5(9) . . ?
F12 C33 C32 108.0(10) . . ?
F18 C34 F16 110.4(12) . . ?
F18 C34 F17 106.2(9) . . ?
F16 C34 F17 106.8(11) . . ?
F18 C34 C32 113.8(10) . . ?
F16 C34 C32 111.3(12) . . ?
F17 C34 C32 107.9(9) . . ?
F14 C35 F15 103.8(11) . . ?
F14 C35 F13 112.0(12) . . ?
F15 C35 F13 110.6(11) . . ?
F14 C35 C32 112.9(12) . . ?
F15 C35 C32 111.6(11) . . ?
F13 C35 C32 106.1(10) . . ?
O2 C40 C42 102.4(12) . . ?
O2 C40 C43 108.7(12) . . ?
C42 C40 C43 110.0(11) . . ?
O2 C40 C41 116.3(12) . . ?
C42 C40 C41 111.6(11) . . ?
C43 C40 C41 107.7(11) . . ?
F26 C41 F25 112.7(10) . . ?
F26 C41 F27 108.7(9) . . ?
F25 C41 F27 109.6(10) . . ?
F26 C41 C40 110.3(11) . . ?
F25 C41 C40 109.5(10) . . ?
F27 C41 C40 105.8(10) . . ?
F19 C42 F21 109.9(11) . . ?
F19 C42 F20 103.9(10) . . ?
F21 C42 F20 109.4(10) . . ?
F19 C42 C40 110.9(12) . . ?
F21 C42 C40 108.1(10) . . ?
F20 C42 C40 114.6(10) . . ?
F22 C43 F23 108.1(10) . . ?
F22 C43 F24 114.2(10) . . ?
F23 C43 F24 108.4(10) . . ?
F22 C43 C40 111.0(11) . . ?
F23 C43 C40 108.2(10) . . ?
F24 C43 C40 106.8(10) . . ?
O5 C44 C47 115.2(12) . . ?
O5 C44 C45 109.0(11) . . ?
C47 C44 C45 110.3(11) . . ?
O5 C44 C46 108.2(11) . . ?
C47 C44 C46 108.1(11) . . ?
C45 C44 C46 105.5(11) . . ?
F28 C45 F29 109.6(10) . . ?
F28 C45 F30 109.8(9) . . ?
F29 C45 F30 108.5(10) . . ?
F28 C45 C44 113.1(11) . . ?
F29 C45 C44 107.5(10) . . ?
F30 C45 C44 108.1(9) . . ?
F31 C46 F32 111.0(11) . . ?
F31 C46 F33 107.8(11) . . ?
F32 C46 F33 107.2(11) . . ?
F31 C46 C44 112.4(11) . . ?
F32 C46 C44 110.1(11) . . ?
F33 C46 C44 108.2(11) . . ?
F34 C47 F36 109.5(11) . . ?
F34 C47 F35 108.6(12) . . ?
F36 C47 F35 105.0(10) . . ?
F34 C47 C44 113.5(12) . . ?
F36 C47 C44 114.1(11) . . ?
F35 C47 C44 105.5(10) . . ?
C40 O2 Al1 143.0(10) . . ?
O3 C32' C34' 114.3(17) . . ?
O3 C32' C35' 120.5(17) . . ?
C34' C32' C35' 111.1(17) . . ?
O3 C32' C33' 96.6(15) . . ?
C34' C32' C33' 106.1(15) . . ?
C35' C32' C33' 105.7(14) . . ?
F10' C33' F11' 106.0(14) . . ?
F10' C33' F12' 111.2(14) . . ?
F11' C33' F12' 113.4(13) . . ?
F10' C33' C32' 113.5(16) . . ?
F11' C33' C32' 108.0(14) . . ?
F12' C33' C32' 104.8(13) . . ?
F16' C34' F18' 111.1(16) . . ?
F16' C34' F17' 109.2(14) . . ?
F18' C34' F17' 108.7(15) . . ?
F16' C34' C32' 112.1(14) . . ?
F18' C34' C32' 113(2) . . ?
F17' C34' C32' 102.5(16) . . ?
F14' C35' F15' 109.8(13) . . ?
F14' C35' F13' 107.9(13) . . ?
F15' C35' F13' 111.0(13) . . ?
F14' C35' C32' 116.2(16) . . ?
F15' C35' C32' 105.8(16) . . ?
F13' C35' C32' 106.1(13) . . ?
O2' C40' C43' 121(2) . . ?
O2' C40' C41' 102.2(18) . . ?
C43' C40' C41' 108.5(15) . . ?
O2' C40' C42' 107(2) . . ?
C43' C40' C42' 108.8(15) . . ?
C41' C40' C42' 108.4(15) . . ?
F25' C41' F27' 112.1(13) . . ?
F25' C41' F26' 103.2(11) . . ?
F27' C41' F26' 106.2(13) . . ?
F25' C41' C40' 114.8(14) . . ?
F27' C41' C40' 112.1(14) . . ?
F26' C41' C40' 107.6(15) . . ?
F19' C42' F21' 106.7(13) . . ?
F19' C42' F20' 109.1(13) . . ?
F21' C42' F20' 104.1(12) . . ?
F19' C42' C40' 111.3(14) . . ?
F21' C42' C40' 115.0(15) . . ?
F20' C42' C40' 110.3(13) . . ?
F24' C43' F22' 111.5(15) . . ?
F24' C43' F23' 111.2(13) . . ?
F22' C43' F23' 107.9(13) . . ?
F24' C43' C40' 101.1(16) . . ?
F22' C43' C40' 111.5(18) . . ?
F23' C43' C40' 113.6(12) . . ?
O5 C44' C45' 113.8(16) . . ?
O5 C44' C46' 115.5(16) . . ?
C45' C44' C46' 108.7(16) . . ?
O5 C44' C47' 101.1(15) . . ?
C45' C44' C47' 109.8(15) . . ?
C46' C44' C47' 107.3(15) . . ?
F32' C46' F31' 108.6(13) . . ?
F32' C46' F33' 107.5(13) . . ?
F31' C46' F33' 111.5(13) . . ?
F32' C46' C44' 110.0(14) . . ?
F31' C46' C44' 108.4(13) . . ?
F33' C46' C44' 110.9(15) . . ?
F36' C47' F34' 111.2(13) . . ?
F36' C47' F35' 108.5(13) . . ?
F34' C47' F35' 107.4(13) . . ?
F36' C47' C44' 113.9(16) . . ?
F34' C47' C44' 109.3(12) . . ?
F35' C47' C44' 106.2(13) . . ?
F30' C45' F28' 107.7(12) . . ?
F30' C45' F29' 108.7(12) . . ?
F28' C45' F29' 107.3(12) . . ?
F30' C45' C44' 111.6(14) . . ?
F28' C45' C44' 109.9(12) . . ?
F29' C45' C44' 111.5(16) . . ?
C40' O2' Al1 176(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -22.4(7) . . . . ?
C8 C1 C2 C3 158.6(5) . . . . ?
O1 C1 C2 C7 157.1(5) . . . . ?
C8 C1 C2 C7 -21.9(7) . . . . ?
C7 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C4 179.9(5) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 -1.3(9) . . . . ?
C4 C5 C6 C7 2.4(9) . . . . ?
C5 C6 C7 C2 -2.1(8) . . . . ?
C3 C2 C7 C6 0.8(8) . . . . ?
C1 C2 C7 C6 -178.7(5) . . . . ?
O1 C1 C8 C9 -47.5(7) . . . . ?
C2 C1 C8 C9 131.5(5) . . . . ?
O1 C1 C8 C13 131.5(5) . . . . ?
C2 C1 C8 C13 -49.5(7) . . . . ?
C13 C8 C9 C10 0.9(8) . . . . ?
C1 C8 C9 C10 179.9(5) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
C10 C11 C12 C13 1.9(11) . . . . ?
C11 C12 C13 C8 -2.0(9) . . . . ?
C9 C8 C13 C12 0.6(8) . . . . ?
C1 C8 C13 C12 -178.4(5) . . . . ?
C19 C14 C15 C16 1.9(7) . . . . ?
Sb1 C14 C15 C16 -174.9(4) . . . . ?
C19 C14 C15 C21 -177.5(5) . . . . ?
Sb1 C14 C15 C21 5.7(6) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C21 C15 C16 C17 178.6(5) . . . . ?
C15 C16 C17 C18 -0.9(8) . . . . ?
C15 C16 C17 C22 178.7(5) . . . . ?
C16 C17 C18 C19 1.4(8) . . . . ?
C22 C17 C18 C19 -178.2(5) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C17 C18 C19 C20 179.7(5) . . . . ?
C15 C14 C19 C18 -1.4(7) . . . . ?
Sb1 C14 C19 C18 175.0(4) . . . . ?
C15 C14 C19 C20 178.6(5) . . . . ?
Sb1 C14 C19 C20 -5.0(7) . . . . ?
C28 C23 C24 C25 2.1(7) . . . . ?
N1 C23 C24 C25 -178.6(4) . . . . ?
C28 C23 C24 Sb1 178.4(4) . . . . ?
N1 C23 C24 Sb1 -2.3(4) . . . . ?
C23 C24 C25 C26 -1.5(7) . . . . ?
Sb1 C24 C25 C26 -175.9(4) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C24 C23 C28 C27 -1.6(8) . . . . ?
N1 C23 C28 C27 179.2(5) . . . . ?
C26 C27 C28 C23 0.6(8) . . . . ?
O4 C36 C37 F8' 158(2) . . . . ?
C38 C36 C37 F8' -82(2) . . . . ?
C39 C36 C37 F8' 37(2) . . . . ?
O4 C36 C37 F9 -50.6(8) . . . . ?
C38 C36 C37 F9 69.6(8) . . . . ?
C39 C36 C37 F9 -172.1(6) . . . . ?
O4 C36 C37 F7 86.9(9) . . . . ?
C38 C36 C37 F7 -152.9(8) . . . . ?
C39 C36 C37 F7 -34.5(10) . . . . ?
O4 C36 C37 F7' 36.9(14) . . . . ?
C38 C36 C37 F7' 157.1(14) . . . . ?
C39 C36 C37 F7' -84.6(14) . . . . ?
O4 C36 C37 F8 -160.5(6) . . . . ?
C38 C36 C37 F8 -40.4(8) . . . . ?
C39 C36 C37 F8 78.0(7) . . . . ?
O4 C36 C38 F5' -73.6(15) . . . . ?
C37 C36 C38 F5' 167.0(14) . . . . ?
C39 C36 C38 F5' 47.4(15) . . . . ?
O4 C36 C38 F6 67.9(13) . . . . ?
C37 C36 C38 F6 -51.5(13) . . . . ?
C39 C36 C38 F6 -171.1(12) . . . . ?
O4 C36 C38 F4 -156.3(9) . . . . ?
C37 C36 C38 F4 84.3(10) . . . . ?
C39 C36 C38 F4 -35.3(10) . . . . ?
O4 C36 C38 F6' 69.4(12) . . . . ?
C37 C36 C38 F6' -50.0(12) . . . . ?
C39 C36 C38 F6' -169.6(11) . . . . ?
O4 C36 C38 F4' 170.8(10) . . . . ?
C37 C36 C38 F4' 51.4(11) . . . . ?
C39 C36 C38 F4' -68.2(11) . . . . ?
O4 C36 C38 F5 -37.4(8) . . . . ?
C37 C36 C38 F5 -156.8(7) . . . . ?
C39 C36 C38 F5 83.6(7) . . . . ?
O4 C36 C39 F1 -53.2(12) . . . . ?
C37 C36 C39 F1 67.2(12) . . . . ?
C38 C36 C39 F1 -173.9(11) . . . . ?
O4 C36 C39 F3' -176.6(14) . . . . ?
C37 C36 C39 F3' -56.2(15) . . . . ?
C38 C36 C39 F3' 62.7(15) . . . . ?
O4 C36 C39 F3 -163.5(8) . . . . ?
C37 C36 C39 F3 -43.0(10) . . . . ?
C38 C36 C39 F3 75.9(9) . . . . ?
O4 C36 C39 F2 73.0(6) . . . . ?
C37 C36 C39 F2 -166.6(6) . . . . ?
C38 C36 C39 F2 -47.7(7) . . . . ?
O4 C36 C39 F1' -40.8(10) . . . . ?
C37 C36 C39 F1' 79.7(10) . . . . ?
C38 C36 C39 F1' -161.4(9) . . . . ?
C28 C23 N1 C29 59.9(6) . . . . ?
C24 C23 N1 C29 -119.4(4) . . . . ?
C28 C23 N1 C30 -66.4(6) . . . . ?
C24 C23 N1 C30 114.3(5) . . . . ?
C28 C23 N1 Sb1 -178.7(5) . . . . ?
C24 C23 N1 Sb1 2.0(4) . . . . ?
C8 C1 O1 Sb1 -12.8(7) . . . . ?
C2 C1 O1 Sb1 168.2(3) . . . . ?
C37 C36 O4 Al1 -131.3(9) . . . . ?
C38 C36 O4 Al1 109.2(9) . . . . ?
C39 C36 O4 Al1 -10.2(12) . . . . ?
C44' O5 Al1 O2' -42(3) . . . . ?
C44 O5 Al1 O3 50(2) . . . . ?
C44' O5 Al1 O3 87(3) . . . . ?
C44 O5 Al1 O4 171(2) . . . . ?
C44' O5 Al1 O4 -151(3) . . . . ?
C44 O5 Al1 O2 -66(2) . . . . ?
C32' O3 Al1 O2' -2(5) . . . . ?
C32' O3 Al1 O5 -129(5) . . . . ?
C32 O3 Al1 O5 -161.1(19) . . . . ?
C32' O3 Al1 O4 111(5) . . . . ?
C32 O3 Al1 O4 79.7(19) . . . . ?
C32 O3 Al1 O2 -42.4(19) . . . . ?
C36 O4 Al1 O2' -165.7(15) . . . . ?
C36 O4 Al1 O5 -48.0(10) . . . . ?
C36 O4 Al1 O3 70.7(10) . . . . ?
C36 O4 Al1 O2 -170.7(10) . . . . ?
Al1 O3 C32 C35 -126.2(17) . . . . ?
Al1 O3 C32 C34 111.5(18) . . . . ?
Al1 O3 C32 C33 -9(2) . . . . ?
O3 C32 C33 F10 -36.3(12) . . . . ?
C35 C32 C33 F10 81.1(13) . . . . ?
C34 C32 C33 F10 -160.3(10) . . . . ?
O3 C32 C33 F11 84.2(12) . . . . ?
C35 C32 C33 F11 -158.4(11) . . . . ?
C34 C32 C33 F11 -39.8(14) . . . . ?
O3 C32 C33 F12 -156.6(9) . . . . ?
C35 C32 C33 F12 -39.2(14) . . . . ?
C34 C32 C33 F12 79.5(12) . . . . ?
O3 C32 C34 F18 -37.2(14) . . . . ?
C35 C32 C34 F18 -159.0(11) . . . . ?
C33 C32 C34 F18 82.6(14) . . . . ?
O3 C32 C34 F16 -162.7(13) . . . . ?
C35 C32 C34 F16 75.4(16) . . . . ?
C33 C32 C34 F16 -43.0(16) . . . . ?
O3 C32 C34 F17 80.4(12) . . . . ?
C35 C32 C34 F17 -41.5(14) . . . . ?
C33 C32 C34 F17 -159.9(10) . . . . ?
O3 C32 C35 F14 -160.7(12) . . . . ?
C34 C32 C35 F14 -35.4(16) . . . . ?
C33 C32 C35 F14 82.5(15) . . . . ?
O3 C32 C35 F15 -44.2(15) . . . . ?
C34 C32 C35 F15 81.1(14) . . . . ?
C33 C32 C35 F15 -161.0(12) . . . . ?
O3 C32 C35 F13 76.3(12) . . . . ?
C34 C32 C35 F13 -158.3(11) . . . . ?
C33 C32 C35 F13 -40.5(14) . . . . ?
O2 C40 C41 F26 -154.0(12) . . . . ?
C42 C40 C41 F26 -37.0(16) . . . . ?
C43 C40 C41 F26 83.8(14) . . . . ?
O2 C40 C41 F25 81.5(14) . . . . ?
C42 C40 C41 F25 -161.5(11) . . . . ?
C43 C40 C41 F25 -40.7(15) . . . . ?
O2 C40 C41 F27 -36.5(14) . . . . ?
C42 C40 C41 F27 80.4(14) . . . . ?
C43 C40 C41 F27 -158.8(11) . . . . ?
O2 C40 C42 F19 -158.5(12) . . . . ?
C43 C40 C42 F19 -43.1(16) . . . . ?
C41 C40 C42 F19 76.5(15) . . . . ?
O2 C40 C42 F21 81.0(13) . . . . ?
C43 C40 C42 F21 -163.6(12) . . . . ?
C41 C40 C42 F21 -44.1(16) . . . . ?
O2 C40 C42 F20 -41.2(13) . . . . ?
C43 C40 C42 F20 74.2(15) . . . . ?
C41 C40 C42 F20 -166.3(11) . . . . ?
O2 C40 C43 F22 -169.2(11) . . . . ?
C42 C40 C43 F22 79.4(14) . . . . ?
C41 C40 C43 F22 -42.5(14) . . . . ?
O2 C40 C43 F23 -50.8(13) . . . . ?
C42 C40 C43 F23 -162.2(12) . . . . ?
C41 C40 C43 F23 76.0(14) . . . . ?
O2 C40 C43 F24 65.7(13) . . . . ?
C42 C40 C43 F24 -45.7(15) . . . . ?
C41 C40 C43 F24 -167.5(10) . . . . ?
Al1 O5 C44 C47 129.8(18) . . . . ?
Al1 O5 C44 C45 5(3) . . . . ?
Al1 O5 C44 C46 -109.1(19) . . . . ?
O5 C44 C45 F28 166.1(10) . . . . ?
C47 C44 C45 F28 38.7(15) . . . . ?
C46 C44 C45 F28 -77.9(13) . . . . ?
O5 C44 C45 F29 44.9(14) . . . . ?
C47 C44 C45 F29 -82.5(14) . . . . ?
C46 C44 C45 F29 160.9(12) . . . . ?
O5 C44 C45 F30 -72.0(12) . . . . ?
C47 C44 C45 F30 160.5(10) . . . . ?
C46 C44 C45 F30 44.0(14) . . . . ?
O5 C44 C46 F31 160.4(11) . . . . ?
C47 C44 C46 F31 -74.2(15) . . . . ?
C45 C44 C46 F31 43.8(15) . . . . ?
O5 C44 C46 F32 36.1(14) . . . . ?
C47 C44 C46 F32 161.6(12) . . . . ?
C45 C44 C46 F32 -80.4(14) . . . . ?
O5 C44 C46 F33 -80.7(12) . . . . ?
C47 C44 C46 F33 44.7(15) . . . . ?
C45 C44 C46 F33 162.7(11) . . . . ?
O5 C44 C47 F34 39.3(17) . . . . ?
C45 C44 C47 F34 163.3(13) . . . . ?
C46 C44 C47 F34 -81.8(16) . . . . ?
O5 C44 C47 F36 165.8(11) . . . . ?
C45 C44 C47 F36 -70.3(15) . . . . ?
C46 C44 C47 F36 44.7(16) . . . . ?
O5 C44 C47 F35 -79.5(13) . . . . ?
C45 C44 C47 F35 44.4(14) . . . . ?
C46 C44 C47 F35 159.4(10) . . . . ?
C42 C40 O2 Al1 -168.2(15) . . . . ?
C43 C40 O2 Al1 75.4(19) . . . . ?
C41 C40 O2 Al1 -46(2) . . . . ?
O5 Al1 O2 C40 -98.9(17) . . . . ?
O3 Al1 O2 C40 144.8(17) . . . . ?
O4 Al1 O2 C40 22.2(19) . . . . ?
Al1 O3 C32' C34' 16(6) . . . . ?
Al1 O3 C32' C35' -120(5) . . . . ?
Al1 O3 C32' C33' 127(5) . . . . ?
O3 C32' C33' F10' 168.0(14) . . . . ?
C34' C32' C33' F10' -74.3(19) . . . . ?
C35' C32' C33' F10' 44(2) . . . . ?
O3 C32' C33' F11' 50.8(15) . . . . ?
C34' C32' C33' F11' 168.5(15) . . . . ?
C35' C32' C33' F11' -73.5(19) . . . . ?
O3 C32' C33' F12' -70.5(15) . . . . ?
C34' C32' C33' F12' 47(2) . . . . ?
C35' C32' C33' F12' 165.3(15) . . . . ?
O3 C32' C34' F16' 25(2) . . . . ?
C35' C32' C34' F16' 165.7(17) . . . . ?
C33' C32' C34' F16' -80(2) . . . . ?
O3 C32' C34' F18' 151.6(17) . . . . ?
C35' C32' C34' F18' -68(2) . . . . ?
C33' C32' C34' F18' 47(2) . . . . ?
O3 C32' C34' F17' -91.7(18) . . . . ?
C35' C32' C34' F17' 49(2) . . . . ?
C33' C32' C34' F17' 163.2(17) . . . . ?
O3 C32' C35' F14' 176.7(15) . . . . ?
C34' C32' C35' F14' 39(2) . . . . ?
C33' C32' C35' F14' -75.7(19) . . . . ?
O3 C32' C35' F15' 55(2) . . . . ?
C34' C32' C35' F15' -83(2) . . . . ?
C33' C32' C35' F15' 162.3(16) . . . . ?
O3 C32' C35' F13' -63(2) . . . . ?
C34' C32' C35' F13' 158.9(15) . . . . ?
C33' C32' C35' F13' 44.3(19) . . . . ?
O2' C40' C41' F25' 54(2) . . . . ?
C43' C40' C41' F25' -74(2) . . . . ?
C42' C40' C41' F25' 167.6(15) . . . . ?
O2' C40' C41' F27' -75(2) . . . . ?
C43' C40' C41' F27' 156.2(17) . . . . ?
C42' C40' C41' F27' 38(2) . . . . ?
O2' C40' C41' F26' 168.7(19) . . . . ?
C43' C40' C41' F26' 40(2) . . . . ?
C42' C40' C41' F26' -78.2(18) . . . . ?
O2' C40' C42' F19' 153.9(17) . . . . ?
C43' C40' C42' F19' -73.6(18) . . . . ?
C41' C40' C42' F19' 44.2(19) . . . . ?
O2' C40' C42' F21' 32(2) . . . . ?
C43' C40' C42' F21' 164.9(17) . . . . ?
C41' C40' C42' F21' -77(2) . . . . ?
O2' C40' C42' F20' -84.9(19) . . . . ?
C43' C40' C42' F20' 48(2) . . . . ?
C41' C40' C42' F20' 165.5(14) . . . . ?
O2' C40' C43' F24' 40(2) . . . . ?
C41' C40' C43' F24' 157.3(17) . . . . ?
C42' C40' C43' F24' -85.0(19) . . . . ?
O2' C40' C43' F22' 159(2) . . . . ?
C41' C40' C43' F22' -84.1(19) . . . . ?
C42' C40' C43' F22' 34(2) . . . . ?
O2' C40' C43' F23' -79(2) . . . . ?
C41' C40' C43' F23' 38(2) . . . . ?
C42' C40' C43' F23' 155.8(15) . . . . ?
Al1 O5 C44' C45' 3(4) . . . . ?
Al1 O5 C44' C46' -124(3) . . . . ?
Al1 O5 C44' C47' 121(3) . . . . ?
O5 C44' C46' F32' -38.6(19) . . . . ?
C45' C44' C46' F32' -168.0(16) . . . . ?
C47' C44' C46' F32' 73(2) . . . . ?
O5 C44' C46' F31' 80.0(17) . . . . ?
C45' C44' C46' F31' -49(2) . . . . ?
C47' C44' C46' F31' -168.2(15) . . . . ?
O5 C44' C46' F33' -157.4(13) . . . . ?
C45' C44' C46' F33' 73.3(17) . . . . ?
C47' C44' C46' F33' -45.5(19) . . . . ?
O5 C44' C47' F36' -161.6(14) . . . . ?
C45' C44' C47' F36' -41(2) . . . . ?
C46' C44' C47' F36' 77.0(19) . . . . ?
O5 C44' C47' F34' 73.3(16) . . . . ?
C45' C44' C47' F34' -166.2(15) . . . . ?
C46' C44' C47' F34' -48(2) . . . . ?
O5 C44' C47' F35' -42.3(15) . . . . ?
C45' C44' C47' F35' 78.3(19) . . . . ?
C46' C44' C47' F35' -163.7(14) . . . . ?
O5 C44' C45' F30' -175.2(15) . . . . ?
C46' C44' C45' F30' -45(2) . . . . ?
C47' C44' C45' F30' 72(2) . . . . ?
O5 C44' C45' F28' 65.4(17) . . . . ?
C46' C44' C45' F28' -164.3(14) . . . . ?
C47' C44' C45' F28' -47(2) . . . . ?
O5 C44' C45' F29' -53.4(18) . . . . ?
C46' C44' C45' F29' 76.9(19) . . . . ?
C47' C44' C45' F29' -166.0(16) . . . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.092


# start Validation Reply Form
_vrf_PLAT213_shelx               
;
PROBLEM: F atoms has ADP max/min Ratio        
RESPONSE: This is due to the large disorder in the Anion part 
(Alkoxy aluminate), especially for the Flourine atoms. Flourine 
atoms were so entangled by disorer and is resolved for two 
geometrically meaningful positions. 
;
# end Validation Reply Form



####################################################################### 
# 
# 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_1A
_database_code_depnum_ccdc_archive 'CCDC 2164736'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H23 Cl N Sb'
_chemical_formula_sum            'C18 H23 Cl N Sb'
_chemical_formula_weight         410.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.7795(16)
_cell_length_b                   9.5084(15)
_cell_length_c                   20.932(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.156(6)
_cell_angle_gamma                90
_cell_volume                     1725.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.580
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    1.748
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            31810
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4165
_reflns_number_gt                3559
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0222P)²+2.1361P] 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         4165
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
C1 C 0.4554(3) 0.2778(3) 0.34132(12) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.3403(3) 0.1927(3) 0.30780(12) 0.0222(5) Uani 1 1 d . . . . .
H2 H 0.363833 0.098962 0.297061 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1915(3) 0.2440(3) 0.28999(14) 0.0276(6) Uani 1 1 d . . . . .
H3 H 0.113917 0.185339 0.266957 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1557(3) 0.3797(3) 0.30560(14) 0.0313(7) Uani 1 1 d . . . . .
H4 H 0.053981 0.414596 0.293085 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2687(3) 0.4650(3) 0.33961(14) 0.0299(6) Uani 1 1 d . . . . .
H5 H 0.243846 0.558194 0.350711 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4185(3) 0.4147(3) 0.35755(13) 0.0227(6) Uani 1 1 d . . . . .
C7 C 0.5415(3) 0.5037(3) 0.39638(14) 0.0280(6) Uani 1 1 d . . . . .
H7A H 0.515127 0.604316 0.389358 0.034 Uiso 1 1 calc R U . . .
H7B H 0.545795 0.483009 0.442987 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7019(4) 0.5438(3) 0.31441(15) 0.0312(7) Uani 1 1 d . . . . .
H8A H 0.692982 0.646014 0.318592 0.047 Uiso 1 1 calc R U . . .
H8B H 0.617548 0.509146 0.281871 0.047 Uiso 1 1 calc R U . . .
H8C H 0.800974 0.520858 0.301034 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8170(4) 0.5303(3) 0.42722(16) 0.0398(8) Uani 1 1 d . . . . .
H9A H 0.801171 0.631040 0.433629 0.060 Uiso 1 1 calc R U . . .
H9B H 0.916851 0.515694 0.412972 0.060 Uiso 1 1 calc R U . . .
H9C H 0.815473 0.480271 0.468045 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7571(3) 0.1935(2) 0.46158(12) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.6530(3) 0.1805(2) 0.50622(12) 0.0181(5) Uani 1 1 d . . . . .
C12 C 0.7116(3) 0.1637(3) 0.57176(12) 0.0195(5) Uani 1 1 d . . . . .
H12 H 0.641401 0.156862 0.601808 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8689(3) 0.1565(2) 0.59460(12) 0.0202(5) Uani 1 1 d . . . . .
C14 C 0.9691(3) 0.1639(3) 0.54961(12) 0.0202(5) Uani 1 1 d . . . . .
H14 H 1.076809 0.154906 0.564160 0.024 Uiso 1 1 calc R U . . .
C15 C 0.9170(3) 0.1839(2) 0.48408(12) 0.0189(5) Uani 1 1 d . . . . .
C16 C 0.4797(3) 0.1771(3) 0.48693(13) 0.0225(5) Uani 1 1 d . . . . .
H16A H 0.432339 0.142177 0.523223 0.034 Uiso 1 1 calc R U . . .
H16B H 0.452477 0.114607 0.449608 0.034 Uiso 1 1 calc R U . . .
H16C H 0.441815 0.272146 0.475439 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9302(3) 0.1390(3) 0.66539(13) 0.0298(6) Uani 1 1 d . . . . .
H17A H 1.019135 0.075418 0.670652 0.045 Uiso 1 1 calc R U . . .
H17B H 0.849394 0.099350 0.687372 0.045 Uiso 1 1 calc R U . . .
H17C H 0.961894 0.230751 0.684285 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0377(3) 0.1949(3) 0.43994(13) 0.0240(6) Uani 1 1 d . . . . .
H18A H 1.006470 0.137084 0.401303 0.036 Uiso 1 1 calc R U . . .
H18B H 1.137164 0.161412 0.462887 0.036 Uiso 1 1 calc R U . . .
H18C H 1.047596 0.293130 0.427083 0.036 Uiso 1 1 calc R U . . .
Cl1 Cl 0.63073(7) -0.04351(6) 0.34591(3) 0.02027(13) Uani 1 1 d . . . . .
N1 N 0.6930(3) 0.4762(2) 0.37771(11) 0.0242(5) Uani 1 1 d . . . . .
Sb1 Sb 0.69555(2) 0.21918(2) 0.35774(2) 0.01747(6) 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
C1 C2 1.394(4) . ?
C1 C6 1.396(3) . ?
C1 Sb1 2.155(3) . ?
C2 C3 1.389(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.504(4) . ?
C7 N1 1.469(4) . ?
C8 N1 1.486(4) . ?
C9 N1 1.471(4) . ?
C10 C15 1.411(4) . ?
C10 C11 1.413(3) . ?
C10 Sb1 2.169(2) . ?
C11 C12 1.395(3) . ?
C11 C16 1.512(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.389(4) . ?
C13 C17 1.503(4) . ?
C14 C15 1.388(4) . ?
C15 C18 1.516(4) . ?
Cl1 Sb1 2.5650(7) . ?
N1 Sb1 2.480(2) . ?

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
C2 C1 C6 119.1(2) . . ?
C2 C1 Sb1 122.85(19) . . ?
C6 C1 Sb1 117.48(19) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 119.9(3) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C7 121.2(2) . . ?
C1 C6 C7 118.8(2) . . ?
N1 C7 C6 111.0(2) . . ?
C15 C10 C11 119.2(2) . . ?
C15 C10 Sb1 114.72(18) . . ?
C11 C10 Sb1 126.05(19) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C16 117.2(2) . . ?
C10 C11 C16 123.7(2) . . ?
C13 C12 C11 122.3(2) . . ?
C12 C13 C14 117.8(2) . . ?
C12 C13 C17 121.7(2) . . ?
C14 C13 C17 120.5(2) . . ?
C15 C14 C13 122.1(2) . . ?
C14 C15 C10 119.5(2) . . ?
C14 C15 C18 117.3(2) . . ?
C10 C15 C18 123.2(2) . . ?
C7 N1 C9 110.5(2) . . ?
C7 N1 C8 109.8(2) . . ?
C9 N1 C8 109.8(2) . . ?
C7 N1 Sb1 104.65(15) . . ?
C9 N1 Sb1 115.98(17) . . ?
C8 N1 Sb1 105.84(16) . . ?
C1 Sb1 C10 105.71(9) . . ?
C1 Sb1 N1 74.76(8) . . ?
C10 Sb1 N1 87.11(8) . . ?
C1 Sb1 Cl1 92.31(7) . . ?
C10 Sb1 Cl1 90.18(6) . . ?
N1 Sb1 Cl1 165.48(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.9(4) . . . . ?
Sb1 C1 C2 C3 -170.2(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C7 -177.9(3) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
Sb1 C1 C6 C5 170.8(2) . . . . ?
C2 C1 C6 C7 177.2(2) . . . . ?
Sb1 C1 C6 C7 -11.2(3) . . . . ?
C5 C6 C7 N1 -145.7(2) . . . . ?
C1 C6 C7 N1 36.4(3) . . . . ?
C15 C10 C11 C12 2.3(3) . . . . ?
Sb1 C10 C11 C12 179.61(17) . . . . ?
C15 C10 C11 C16 -174.8(2) . . . . ?
Sb1 C10 C11 C16 2.5(3) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C16 C11 C12 C13 176.0(2) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 C17 179.7(2) . . . . ?
C12 C13 C14 C15 2.8(4) . . . . ?
C17 C13 C14 C15 -178.2(2) . . . . ?
C13 C14 C15 C10 -1.8(4) . . . . ?
C13 C14 C15 C18 178.1(2) . . . . ?
C11 C10 C15 C14 -0.8(3) . . . . ?
Sb1 C10 C15 C14 -178.44(18) . . . . ?
C11 C10 C15 C18 179.3(2) . . . . ?
Sb1 C10 C15 C18 1.7(3) . . . . ?
C6 C7 N1 C9 -163.6(2) . . . . ?
C6 C7 N1 C8 75.1(3) . . . . ?
C6 C7 N1 Sb1 -38.1(2) . . . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_4A
_database_code_depnum_ccdc_archive 'CCDC 2164742'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C31 H33 N O Sb'
_chemical_formula_sum            'C47 H33 Al F36 N O5 Sb'
_chemical_formula_weight         1524.47

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.7542(11)
_cell_length_b                   14.4647(12)
_cell_length_c                   15.6531(13)
_cell_angle_alpha                97.575(3)
_cell_angle_beta                 112.199(2)
_cell_angle_gamma                98.467(3)
_cell_volume                     2791.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.71

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.814
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.677
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            69803
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9825
_reflns_number_gt                8555
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0273P)²+3.3394P] 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         9825
_refine_ls_number_parameters     1024
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.037
_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
C10 C 0.3798(2) 0.2788(2) 0.8241(2) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.4417(2) 0.3439(2) 0.9083(2) 0.0432(8) Uani 1 1 d . . . . .
H2 H 0.408426 0.380224 0.939933 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5529(3) 0.3551(3) 0.9454(3) 0.0601(11) Uani 1 1 d . . . . .
H3 H 0.596119 0.399245 1.002871 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6004(3) 0.3024(3) 0.8994(3) 0.0664(12) Uani 1 1 d . . . . .
H4 H 0.676513 0.311010 0.925159 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5399(3) 0.2378(3) 0.8169(3) 0.0550(10) Uani 1 1 d . . . . .
H5 H 0.573980 0.201512 0.786204 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4283(2) 0.2254(2) 0.7780(2) 0.0388(7) Uani 1 1 d . . . . .
C7 C 0.3582(2) 0.1572(2) 0.6874(2) 0.0405(7) Uani 1 1 d . . . . .
H7A H 0.344586 0.190928 0.634287 0.049 Uiso 1 1 calc R U . . .
H7B H 0.394745 0.105436 0.676999 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1736(3) 0.0687(2) 0.5958(2) 0.0456(8) Uani 1 1 d . . . . .
H8A H 0.158125 0.116216 0.556093 0.068 Uiso 1 1 calc R U . . .
H8B H 0.107404 0.038524 0.600117 0.068 Uiso 1 1 calc R U . . .
H8C H 0.201502 0.019889 0.567935 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2707(3) 0.0451(2) 0.7528(2) 0.0411(7) Uani 1 1 d . . . . .
H9A H 0.203425 0.022056 0.758992 0.062 Uiso 1 1 calc R U . . .
H9B H 0.326923 0.075447 0.815205 0.062 Uiso 1 1 calc R U . . .
H9C H 0.292437 -0.008751 0.725337 0.062 Uiso 1 1 calc R U . . .
C1 C 0.1538(2) 0.4449(2) 0.84613(18) 0.0311(6) Uani 1 1 d . . . . .
C11 C 0.0561(2) 0.38694(19) 0.8471(2) 0.0314(6) Uani 1 1 d . . . . .
C12 C 0.0668(2) 0.3141(2) 0.89802(19) 0.0342(6) Uani 1 1 d . . . . .
H12 H 0.136373 0.304857 0.934263 0.041 Uiso 1 1 calc R U . . .
C13 C -0.0229(3) 0.2553(2) 0.8961(2) 0.0427(7) Uani 1 1 d . . . . .
H13 H -0.015314 0.206649 0.931948 0.051 Uiso 1 1 calc R U . . .
C14 C -0.1235(3) 0.2677(2) 0.8419(3) 0.0538(9) Uani 1 1 d . . . . .
H14 H -0.185487 0.226242 0.839142 0.065 Uiso 1 1 calc R U . . .
C15 C -0.1352(3) 0.3393(2) 0.7918(3) 0.0567(10) Uani 1 1 d . . . . .
H15 H -0.205165 0.347307 0.754865 0.068 Uiso 1 1 calc R U . . .
C16 C -0.0459(2) 0.4001(2) 0.7946(2) 0.0445(8) Uani 1 1 d . . . . .
H16 H -0.054277 0.450379 0.760830 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1653(2) 0.5487(2) 0.84931(19) 0.0334(6) Uani 1 1 d . . . . .
C18 C 0.1133(2) 0.6028(2) 0.8908(2) 0.0416(7) Uani 1 1 d . . . . .
H18 H 0.067303 0.573196 0.916445 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1293(3) 0.7007(2) 0.8945(2) 0.0503(9) Uani 1 1 d . . . . .
H19 H 0.094245 0.738194 0.923055 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1953(3) 0.7433(2) 0.8571(3) 0.0555(10) Uani 1 1 d . . . . .
H20 H 0.205823 0.810250 0.859988 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2463(3) 0.6897(2) 0.8155(2) 0.0516(9) Uani 1 1 d . . . . .
H21 H 0.291212 0.719580 0.788986 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2326(2) 0.5932(2) 0.8122(2) 0.0402(7) Uani 1 1 d . . . . .
H22 H 0.269090 0.556630 0.784557 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1571(2) 0.30326(18) 0.63947(18) 0.0262(6) Uani 1 1 d . . . . .
C24 C 0.0452(2) 0.2752(2) 0.58232(19) 0.0314(6) Uani 1 1 d . . . . .
C25 C 0.0021(2) 0.3151(2) 0.5035(2) 0.0368(7) Uani 1 1 d . . . . .
H25 H -0.072675 0.295436 0.465019 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0639(2) 0.3819(2) 0.47943(19) 0.0359(7) Uani 1 1 d . . . . .
C27 C 0.1722(2) 0.4097(2) 0.53678(19) 0.0330(6) Uani 1 1 d . . . . .
H27 H 0.215708 0.456109 0.521208 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2204(2) 0.37268(19) 0.61664(18) 0.0287(6) Uani 1 1 d . . . . .
C29 C -0.0310(2) 0.2040(2) 0.6033(2) 0.0435(8) Uani 1 1 d . . . . .
H29A H -0.103520 0.192957 0.553478 0.065 Uiso 1 1 calc R U . . .
H29B H -0.032067 0.229451 0.664048 0.065 Uiso 1 1 calc R U . . .
H29C H -0.006747 0.143654 0.605821 0.065 Uiso 1 1 calc R U . . .
C30 C 0.0153(3) 0.4242(3) 0.3939(2) 0.0517(9) Uani 1 1 d . . . . .
H30A H 0.003271 0.378398 0.337006 0.078 Uiso 1 1 calc R U . . .
H30B H 0.064430 0.483066 0.398917 0.078 Uiso 1 1 calc R U . . .
H30C H -0.053428 0.438708 0.390171 0.078 Uiso 1 1 calc R U . . .
C31 C 0.3391(2) 0.4106(2) 0.6729(2) 0.0381(7) Uani 1 1 d . . . . .
H31A H 0.378140 0.361160 0.664247 0.057 Uiso 1 1 calc R U . . .
H31B H 0.353455 0.428553 0.739799 0.057 Uiso 1 1 calc R U . . .
H31C H 0.362975 0.466746 0.651254 0.057 Uiso 1 1 calc R U . . .
C32 C 0.8434(2) 0.9103(2) 0.7138(2) 0.0316(6) Uani 1 1 d . . . . .
C33 C 0.9307(3) 0.9606(2) 0.8127(2) 0.0514(9) Uani 1 1 d . . . . .
C34 C 0.7849(2) 0.9846(2) 0.6648(2) 0.0415(7) Uani 1 1 d . . . . .
C35 C 0.8986(2) 0.8647(2) 0.6545(2) 0.0392(7) Uani 1 1 d . . . . .
C36 C 0.6940(2) 0.61354(18) 0.7619(2) 0.0291(6) Uani 1 1 d . . . . .
C37 C 0.6493(3) 0.5564(2) 0.8218(2) 0.0472(8) Uani 1 1 d . . . . .
C38 C 0.8173(3) 0.6449(2) 0.8160(2) 0.0431(8) Uani 1 1 d . . . . .
C39 C 0.6666(3) 0.5506(2) 0.6659(2) 0.0496(8) Uani 1 1 d . . . . .
C40 C 0.4549(2) 0.78561(19) 0.56325(18) 0.0270(6) Uani 1 1 d D . . . .
C43 C 0.3858(2) 0.6933(2) 0.5676(2) 0.0409(7) Uani 1 1 d . . . . .
C44 C 0.6342(2) 0.90842(19) 0.89813(18) 0.0317(6) Uani 1 1 d D . . . .
Al1 Al 0.65521(6) 0.80381(5) 0.73263(5) 0.01879(15) Uani 1 1 d . . . . .
F1 F 1.01617(16) 1.01199(16) 0.80708(14) 0.0703(6) Uani 1 1 d . . . . .
F2 F 0.96401(19) 0.89795(16) 0.86484(14) 0.0716(6) Uani 1 1 d . . . . .
F3 F 0.8914(2) 1.01973(15) 0.85708(15) 0.0741(7) Uani 1 1 d . . . . .
F4 F 0.97116(14) 0.81948(15) 0.70388(14) 0.0566(5) Uani 1 1 d . . . . .
F5 F 0.95048(14) 0.93040(14) 0.62404(13) 0.0536(5) Uani 1 1 d . . . . .
F6 F 0.82854(15) 0.80247(13) 0.57924(13) 0.0514(5) Uani 1 1 d . . . . .
F7 F 0.85171(16) 1.06600(13) 0.67639(15) 0.0588(5) Uani 1 1 d . . . . .
F8 F 0.73142(15) 0.95056(14) 0.57289(13) 0.0545(5) Uani 1 1 d . . . . .
F9 F 0.71396(16) 1.00515(13) 0.69850(16) 0.0581(5) Uani 1 1 d . . . . .
F10 F 0.86410(14) 0.66589(14) 0.75730(15) 0.0523(5) Uani 1 1 d . . . . .
F11 F 0.84338(15) 0.72129(13) 0.88283(13) 0.0537(5) Uani 1 1 d . . . . .
F12 F 0.85952(15) 0.57637(14) 0.85756(15) 0.0617(6) Uani 1 1 d . . . . .
F13 F 0.73127(18) 0.48823(14) 0.67115(16) 0.0673(6) Uani 1 1 d . . . . .
F14 F 0.67874(17) 0.60276(16) 0.60547(13) 0.0639(6) Uani 1 1 d . . . . .
F15 F 0.56307(16) 0.49994(14) 0.62982(14) 0.0599(5) Uani 1 1 d . . . . .
F16 F 0.66422(18) 0.46674(14) 0.81196(18) 0.0724(7) Uani 1 1 d . . . . .
F17 F 0.69685(18) 0.59815(16) 0.91227(13) 0.0685(6) Uani 1 1 d . . . . .
F18 F 0.54474(15) 0.55058(13) 0.79329(14) 0.0546(5) Uani 1 1 d . . . . .
F25 F 0.28351(15) 0.67861(17) 0.50919(19) 0.0826(8) Uani 1 1 d . . . . .
F26 F 0.3918(2) 0.69321(16) 0.65249(15) 0.0777(7) Uani 1 1 d . . . . .
F27 F 0.41981(17) 0.61722(13) 0.54406(15) 0.0625(6) Uani 1 1 d . . . . .
N1 N 0.25426(19) 0.11575(16) 0.69078(16) 0.0327(5) Uani 1 1 d . . . . .
O1 O 0.22730(15) 0.40675(14) 0.84204(13) 0.0343(4) Uani 1 1 d . . . . .
O2 O 0.64676(16) 0.68859(13) 0.74857(17) 0.0413(5) Uani 1 1 d . . . . .
O3 O 0.77347(16) 0.83924(13) 0.72065(16) 0.0405(5) Uani 1 1 d . . . . .
Sb1 Sb 0.20870(2) 0.24172(2) 0.76379(2) 0.02664(6) Uani 1 1 d . . . . .
C41 C 0.4893(8) 0.7648(8) 0.4797(7) 0.041(3) Uani 0.581(3) 1 d D . P A 1
C42 C 0.3826(6) 0.8612(5) 0.5426(6) 0.0407(18) Uani 0.581(3) 1 d D . P A 1
C45 C 0.5983(4) 0.8290(3) 0.9415(3) 0.0327(12) Uani 0.581(3) 1 d D . P A 1
C46 C 0.5298(6) 0.9516(4) 0.8444(4) 0.0567(18) Uani 0.581(3) 1 d D . P A 1
C47 C 0.7221(7) 0.9888(5) 0.9732(4) 0.070(2) Uani 0.581(3) 1 d D . P A 1
O4 O 0.6756(4) 0.8772(4) 0.8359(4) 0.0242(11) Uani 0.581(3) 1 d . . P A 1
O5 O 0.5360(4) 0.8189(3) 0.6449(3) 0.0245(10) Uani 0.581(3) 1 d . . P A 1
F19 F 0.5715(3) 0.7249(3) 0.5054(3) 0.0478(9) Uani 0.581(3) 1 d D . P A 1
F20 F 0.5170(8) 0.8486(5) 0.4560(6) 0.0524(17) Uani 0.581(3) 1 d D . P A 1
F21 F 0.4111(3) 0.7102(3) 0.4020(2) 0.0435(9) Uani 0.581(3) 1 d D . P A 1
F22 F 0.3124(3) 0.8453(3) 0.4524(3) 0.0497(10) Uani 0.581(3) 1 d D . P A 1
F23 F 0.4410(4) 0.9468(4) 0.5646(3) 0.0572(13) Uani 0.581(3) 1 d D . P A 1
F24 F 0.3242(3) 0.8602(3) 0.5952(3) 0.0622(11) Uani 0.581(3) 1 d D . P A 1
F28 F 0.5398(9) 0.7524(6) 0.8782(7) 0.0437(19) Uani 0.581(3) 1 d D . P A 1
F29 F 0.6829(5) 0.8046(5) 1.0015(5) 0.0586(14) Uani 0.581(3) 1 d D . P A 1
F30 F 0.5426(7) 0.8544(7) 0.9921(5) 0.042(3) Uani 0.581(3) 1 d D . P A 1
F31 F 0.4449(3) 0.8799(3) 0.7981(3) 0.0612(11) Uani 0.581(3) 1 d D . P A 1
F32 F 0.5129(5) 1.0117(3) 0.9050(3) 0.0921(18) Uani 0.581(3) 1 d D . P A 1
F33 F 0.5493(4) 1.0009(3) 0.7840(3) 0.0604(12) Uani 0.581(3) 1 d D . P A 1
F34 F 0.7309(4) 1.0685(5) 0.9367(4) 0.0579(17) Uani 0.581(3) 1 d D . P A 1
F35 F 0.8145(4) 0.9636(3) 1.0020(2) 0.0674(13) Uani 0.581(3) 1 d D . P A 1
F36 F 0.7011(5) 1.0107(3) 1.0497(3) 0.0834(18) Uani 0.581(3) 1 d D . P A 1
C41' C 0.4562(10) 0.7764(11) 0.4630(9) 0.043(4) Uani 0.419(3) 1 d D . P A 2
C42' C 0.4157(8) 0.8755(7) 0.5877(8) 0.050(3) Uani 0.419(3) 1 d D . P A 2
C45' C 0.7356(6) 0.8889(8) 0.9778(5) 0.062(3) Uani 0.419(3) 1 d D . P A 2
C46' C 0.5328(6) 0.8523(5) 0.9066(6) 0.0438(19) Uani 0.419(3) 1 d D U P A 2
C47' C 0.6337(7) 1.0143(6) 0.9110(6) 0.055(2) Uani 0.419(3) 1 d D . P A 2
O5' O 0.5640(5) 0.7992(5) 0.6247(5) 0.0269(14) Uani 0.419(3) 1 d . . P A 2
O4' O 0.6285(5) 0.8763(6) 0.8125(5) 0.0287(16) Uani 0.419(3) 1 d . . P A 2
F19' F 0.5165(6) 0.7192(5) 0.4494(5) 0.0643(18) Uani 0.419(3) 1 d D . P A 2
F21' F 0.3562(5) 0.7437(5) 0.3977(4) 0.073(2) Uani 0.419(3) 1 d D . P A 2
F20' F 0.4922(13) 0.8634(9) 0.4535(12) 0.104(6) Uani 0.419(3) 1 d D . P A 2
F22' F 0.4851(6) 0.9554(5) 0.6077(6) 0.072(2) Uani 0.419(3) 1 d D . P A 2
F23' F 0.3914(5) 0.8716(4) 0.6619(4) 0.0706(17) Uani 0.419(3) 1 d D . P A 2
F24' F 0.3259(6) 0.8797(5) 0.5150(6) 0.074(2) Uani 0.419(3) 1 d D . P A 2
F28' F 0.8195(4) 0.9015(5) 0.9564(4) 0.0602(16) Uani 0.419(3) 1 d D . P A 2
F29' F 0.7612(4) 0.9404(5) 1.0609(3) 0.075(2) Uani 0.419(3) 1 d D . P A 2
F30' F 0.7175(7) 0.7955(7) 0.9857(7) 0.070(2) Uani 0.419(3) 1 d D . P A 2
F31' F 0.4468(4) 0.8885(4) 0.8639(4) 0.0658(16) Uani 0.419(3) 1 d D U P A 2
F32' F 0.5116(13) 0.7629(9) 0.8678(11) 0.061(4) Uani 0.419(3) 1 d D . P A 2
F33' F 0.5416(14) 0.8623(13) 0.9924(9) 0.086(6) Uani 0.419(3) 1 d D . P A 2
F34' F 0.6156(5) 1.0455(3) 0.9868(4) 0.0696(19) Uani 0.419(3) 1 d D . P A 2
F35' F 0.5697(6) 1.0363(4) 0.8418(5) 0.0754(19) Uani 0.419(3) 1 d D . P A 2
F36' F 0.7407(10) 1.0608(10) 0.9315(10) 0.179(9) Uani 0.419(3) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C10 C6 1.389(4) . ?
C10 C2 1.392(4) . ?
C10 Sb1 2.129(3) . ?
C2 C3 1.391(5) . ?
C3 C4 1.373(6) . ?
C4 C5 1.369(6) . ?
C5 C6 1.395(4) . ?
C6 C7 1.495(5) . ?
C7 N1 1.489(4) . ?
C8 N1 1.473(4) . ?
C9 N1 1.484(3) . ?
C1 O1 1.239(3) . ?
C1 C17 1.479(4) . ?
C1 C11 1.481(4) . ?
C11 C16 1.389(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.375(5) . ?
C14 C15 1.373(5) . ?
C15 C16 1.383(5) . ?
C17 C18 1.388(4) . ?
C17 C22 1.391(4) . ?
C18 C19 1.391(4) . ?
C19 C20 1.370(5) . ?
C20 C21 1.375(5) . ?
C21 C22 1.373(4) . ?
C23 C28 1.403(4) . ?
C23 C24 1.419(4) . ?
C23 Sb1 2.164(2) . ?
C24 C25 1.394(4) . ?
C24 C29 1.516(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.380(4) . ?
C26 C30 1.508(4) . ?
C27 C28 1.395(4) . ?
C28 C31 1.504(4) . ?
C32 O3 1.345(3) . ?
C32 C35 1.547(4) . ?
C32 C34 1.548(4) . ?
C32 C33 1.551(4) . ?
C33 F2 1.316(4) . ?
C33 F3 1.331(4) . ?
C33 F1 1.334(4) . ?
C34 F9 1.323(4) . ?
C34 F8 1.327(4) . ?
C34 F7 1.328(3) . ?
C35 F6 1.317(3) . ?
C35 F4 1.328(3) . ?
C35 F5 1.347(3) . ?
C36 O2 1.345(3) . ?
C36 C39 1.530(4) . ?
C36 C38 1.545(4) . ?
C36 C37 1.559(4) . ?
C37 F18 1.321(4) . ?
C37 F17 1.325(4) . ?
C37 F16 1.341(4) . ?
C38 F11 1.319(4) . ?
C38 F12 1.340(3) . ?
C38 F10 1.346(4) . ?
C39 F14 1.327(4) . ?
C39 F13 1.346(4) . ?
C39 F15 1.364(4) . ?
C40 O5 1.309(5) . ?
C40 O5' 1.409(7) . ?
C40 C42' 1.536(11) . ?
C40 C43 1.546(4) . ?
C40 C41 1.558(11) . ?
C40 C41' 1.564(13) . ?
C40 C42 1.570(8) . ?
C43 F26 1.301(4) . ?
C43 F27 1.320(4) . ?
C43 F25 1.322(3) . ?
C44 O4' 1.328(8) . ?
C44 O4 1.362(6) . ?
C44 C47' 1.520(8) . ?
C44 C45 1.523(5) . ?
C44 C47 1.532(7) . ?
C44 C46' 1.568(8) . ?
C44 C45' 1.573(8) . ?
C44 C46 1.628(7) . ?
Al1 O5' 1.666(7) . ?
Al1 O4' 1.706(8) . ?
Al1 O2 1.7112(19) . ?
Al1 O4 1.714(6) . ?
Al1 O3 1.7186(19) . ?
Al1 O5 1.761(5) . ?
N1 Sb1 2.312(2) . ?
O1 Sb1 2.4650(19) . ?
C41 F19 1.298(10) . ?
C41 F21 1.330(10) . ?
C41 F20 1.358(11) . ?
C42 F23 1.297(9) . ?
C42 F22 1.340(8) . ?
C42 F24 1.349(9) . ?
C45 F28 1.304(9) . ?
C45 F29 1.320(8) . ?
C45 F30 1.347(9) . ?
C46 F32 1.312(6) . ?
C46 F31 1.330(7) . ?
C46 F33 1.338(7) . ?
C47 F35 1.304(9) . ?
C47 F36 1.343(7) . ?
C47 F34 1.362(9) . ?
C41' F19' 1.306(13) . ?
C41' F20' 1.332(15) . ?
C41' F21' 1.333(13) . ?
C42' F22' 1.304(12) . ?
C42' F23' 1.331(11) . ?
C42' F24' 1.343(9) . ?
C45' F29' 1.301(9) . ?
C45' F28' 1.312(9) . ?
C45' F30' 1.368(12) . ?
C46' F33' 1.289(12) . ?
C46' F32' 1.294(13) . ?
C46' F31' 1.341(9) . ?
C47' F35' 1.226(10) . ?
C47' F34' 1.337(9) . ?
C47' F36' 1.420(12) . ?

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
C6 C10 C2 120.5(3) . . ?
C6 C10 Sb1 114.8(2) . . ?
C2 C10 Sb1 124.4(2) . . ?
C3 C2 C10 119.0(3) . . ?
C4 C3 C2 120.2(4) . . ?
C5 C4 C3 121.0(3) . . ?
C4 C5 C6 119.9(4) . . ?
C10 C6 C5 119.3(3) . . ?
C10 C6 C7 118.4(3) . . ?
C5 C6 C7 122.4(3) . . ?
N1 C7 C6 109.7(2) . . ?
O1 C1 C17 118.7(3) . . ?
O1 C1 C11 120.3(3) . . ?
C17 C1 C11 121.0(2) . . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 C1 121.6(3) . . ?
C12 C11 C1 119.0(2) . . ?
C13 C12 C11 120.5(3) . . ?
C14 C13 C12 119.5(3) . . ?
C15 C14 C13 120.6(3) . . ?
C14 C15 C16 120.5(3) . . ?
C15 C16 C11 119.6(3) . . ?
C18 C17 C22 119.6(3) . . ?
C18 C17 C1 121.5(3) . . ?
C22 C17 C1 118.9(3) . . ?
C17 C18 C19 119.4(3) . . ?
C20 C19 C18 120.3(3) . . ?
C19 C20 C21 120.3(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C17 120.3(3) . . ?
C28 C23 C24 119.0(2) . . ?
C28 C23 Sb1 126.53(19) . . ?
C24 C23 Sb1 114.22(19) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 C29 117.8(2) . . ?
C23 C24 C29 123.1(2) . . ?
C26 C25 C24 122.4(3) . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 C30 121.4(3) . . ?
C27 C26 C30 120.8(3) . . ?
C26 C27 C28 122.7(3) . . ?
C27 C28 C23 119.0(2) . . ?
C27 C28 C31 116.8(2) . . ?
C23 C28 C31 124.2(2) . . ?
O3 C32 C35 107.2(2) . . ?
O3 C32 C34 111.0(2) . . ?
C35 C32 C34 109.6(2) . . ?
O3 C32 C33 110.8(2) . . ?
C35 C32 C33 108.7(2) . . ?
C34 C32 C33 109.5(3) . . ?
F2 C33 F3 108.2(3) . . ?
F2 C33 F1 107.9(3) . . ?
F3 C33 F1 107.5(3) . . ?
F2 C33 C32 111.0(3) . . ?
F3 C33 C32 110.3(3) . . ?
F1 C33 C32 111.8(3) . . ?
F9 C34 F8 107.2(3) . . ?
F9 C34 F7 107.4(3) . . ?
F8 C34 F7 107.7(2) . . ?
F9 C34 C32 110.7(2) . . ?
F8 C34 C32 110.8(3) . . ?
F7 C34 C32 112.8(3) . . ?
F6 C35 F4 107.6(3) . . ?
F6 C35 F5 107.0(2) . . ?
F4 C35 F5 106.8(2) . . ?
F6 C35 C32 111.6(2) . . ?
F4 C35 C32 111.6(2) . . ?
F5 C35 C32 112.1(3) . . ?
O2 C36 C39 108.9(2) . . ?
O2 C36 C38 112.1(2) . . ?
C39 C36 C38 109.7(2) . . ?
O2 C36 C37 108.0(2) . . ?
C39 C36 C37 110.1(2) . . ?
C38 C36 C37 108.0(2) . . ?
F18 C37 F17 108.5(3) . . ?
F18 C37 F16 107.0(3) . . ?
F17 C37 F16 109.0(3) . . ?
F18 C37 C36 110.5(3) . . ?
F17 C37 C36 110.9(2) . . ?
F16 C37 C36 110.9(3) . . ?
F11 C38 F12 107.3(3) . . ?
F11 C38 F10 108.2(2) . . ?
F12 C38 F10 108.1(3) . . ?
F11 C38 C36 110.8(3) . . ?
F12 C38 C36 111.6(2) . . ?
F10 C38 C36 110.7(3) . . ?
F14 C39 F13 106.1(3) . . ?
F14 C39 F15 109.0(3) . . ?
F13 C39 F15 108.1(3) . . ?
F14 C39 C36 111.2(3) . . ?
F13 C39 C36 112.2(3) . . ?
F15 C39 C36 110.1(3) . . ?
O5' C40 C42' 107.5(5) . . ?
O5 C40 C43 109.6(3) . . ?
O5' C40 C43 112.3(3) . . ?
C42' C40 C43 112.6(5) . . ?
O5 C40 C41 113.6(4) . . ?
C43 C40 C41 109.3(5) . . ?
O5' C40 C41' 104.2(5) . . ?
C42' C40 C41' 110.6(7) . . ?
C43 C40 C41' 109.3(6) . . ?
O5 C40 C42 108.5(4) . . ?
C43 C40 C42 107.6(3) . . ?
C41 C40 C42 108.0(5) . . ?
F26 C43 F27 105.7(3) . . ?
F26 C43 F25 108.9(3) . . ?
F27 C43 F25 105.9(3) . . ?
F26 C43 C40 111.6(2) . . ?
F27 C43 C40 111.2(2) . . ?
F25 C43 C40 113.1(2) . . ?
O4' C44 C47' 109.7(5) . . ?
O4 C44 C45 112.5(4) . . ?
O4 C44 C47 106.4(4) . . ?
C45 C44 C47 111.7(3) . . ?
O4' C44 C46' 107.7(5) . . ?
C47' C44 C46' 109.4(5) . . ?
O4' C44 C45' 112.1(5) . . ?
C47' C44 C45' 110.9(6) . . ?
C46' C44 C45' 106.9(5) . . ?
O4 C44 C46 109.6(3) . . ?
C45 C44 C46 107.6(4) . . ?
C47 C44 C46 109.0(4) . . ?
O5' Al1 O4' 109.1(3) . . ?
O5' Al1 O2 106.3(3) . . ?
O4' Al1 O2 112.9(3) . . ?
O2 Al1 O4 108.8(2) . . ?
O5' Al1 O3 101.8(2) . . ?
O4' Al1 O3 117.9(3) . . ?
O2 Al1 O3 107.85(10) . . ?
O4 Al1 O3 102.45(19) . . ?
O2 Al1 O5 111.97(18) . . ?
O4 Al1 O5 107.5(2) . . ?
O3 Al1 O5 117.56(18) . . ?
C8 N1 C9 109.3(2) . . ?
C8 N1 C7 110.8(2) . . ?
C9 N1 C7 109.9(2) . . ?
C8 N1 Sb1 114.70(18) . . ?
C9 N1 Sb1 106.83(17) . . ?
C7 N1 Sb1 105.15(17) . . ?
C1 O1 Sb1 126.67(17) . . ?
C36 O2 Al1 148.18(18) . . ?
C32 O3 Al1 147.96(19) . . ?
C10 Sb1 C23 106.04(10) . . ?
C10 Sb1 N1 77.09(10) . . ?
C23 Sb1 N1 93.37(9) . . ?
C10 Sb1 O1 83.14(9) . . ?
C23 Sb1 O1 81.80(8) . . ?
N1 Sb1 O1 157.51(7) . . ?
F19 C41 F21 109.6(8) . . ?
F19 C41 F20 109.2(9) . . ?
F21 C41 F20 106.1(8) . . ?
F19 C41 C40 109.5(7) . . ?
F21 C41 C40 113.6(8) . . ?
F20 C41 C40 108.8(8) . . ?
F23 C42 F22 108.5(6) . . ?
F23 C42 F24 107.0(6) . . ?
F22 C42 F24 106.7(6) . . ?
F23 C42 C40 110.9(6) . . ?
F22 C42 C40 113.3(5) . . ?
F24 C42 C40 110.3(6) . . ?
F28 C45 F29 107.5(6) . . ?
F28 C45 F30 107.9(7) . . ?
F29 C45 F30 105.2(5) . . ?
F28 C45 C44 112.2(6) . . ?
F29 C45 C44 110.1(4) . . ?
F30 C45 C44 113.6(5) . . ?
F32 C46 F31 111.4(6) . . ?
F32 C46 F33 106.9(5) . . ?
F31 C46 F33 110.1(6) . . ?
F32 C46 C44 110.3(5) . . ?
F31 C46 C44 109.0(4) . . ?
F33 C46 C44 109.0(5) . . ?
F35 C47 F36 106.8(6) . . ?
F35 C47 F34 108.9(6) . . ?
F36 C47 F34 108.6(6) . . ?
F35 C47 C44 110.7(5) . . ?
F36 C47 C44 111.9(5) . . ?
F34 C47 C44 109.8(5) . . ?
C44 O4 Al1 147.9(4) . . ?
C40 O5 Al1 149.1(3) . . ?
F19' C41' F20' 109.7(12) . . ?
F19' C41' F21' 108.7(11) . . ?
F20' C41' F21' 108.4(11) . . ?
F19' C41' C40 112.9(9) . . ?
F20' C41' C40 107.7(12) . . ?
F21' C41' C40 109.4(9) . . ?
F22' C42' F23' 107.1(9) . . ?
F22' C42' F24' 107.8(9) . . ?
F23' C42' F24' 107.6(8) . . ?
F22' C42' C40 114.5(8) . . ?
F23' C42' C40 110.0(7) . . ?
F24' C42' C40 109.5(8) . . ?
F29' C45' F28' 108.8(7) . . ?
F29' C45' F30' 106.6(7) . . ?
F28' C45' F30' 105.7(8) . . ?
F29' C45' C44 114.2(7) . . ?
F28' C45' C44 111.1(6) . . ?
F30' C45' C44 110.0(7) . . ?
F33' C46' F32' 110.9(12) . . ?
F33' C46' F31' 103.4(9) . . ?
F32' C46' F31' 108.3(9) . . ?
F33' C46' C44 112.7(10) . . ?
F32' C46' C44 111.0(10) . . ?
F31' C46' C44 110.3(6) . . ?
F35' C47' F34' 109.5(8) . . ?
F35' C47' F36' 110.8(9) . . ?
F34' C47' F36' 105.6(8) . . ?
F35' C47' C44 113.7(7) . . ?
F34' C47' C44 111.9(7) . . ?
F36' C47' C44 105.0(8) . . ?
C40 O5' Al1 148.6(5) . . ?
C44 O4' Al1 153.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C10 C2 C3 0.3(4) . . . . ?
Sb1 C10 C2 C3 173.6(2) . . . . ?
C10 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C2 C10 C6 C5 -0.1(4) . . . . ?
Sb1 C10 C6 C5 -174.0(2) . . . . ?
C2 C10 C6 C7 -179.4(3) . . . . ?
Sb1 C10 C6 C7 6.7(3) . . . . ?
C4 C5 C6 C10 -0.3(5) . . . . ?
C4 C5 C6 C7 178.9(3) . . . . ?
C10 C6 C7 N1 -34.2(3) . . . . ?
C5 C6 C7 N1 146.5(3) . . . . ?
O1 C1 C11 C16 -137.8(3) . . . . ?
C17 C1 C11 C16 41.8(4) . . . . ?
O1 C1 C11 C12 38.7(4) . . . . ?
C17 C1 C11 C12 -141.7(3) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C1 C11 C12 C13 -176.3(3) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C11 1.3(5) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
C1 C11 C16 C15 174.9(3) . . . . ?
O1 C1 C17 C18 -153.5(3) . . . . ?
C11 C1 C17 C18 26.9(4) . . . . ?
O1 C1 C17 C22 24.6(4) . . . . ?
C11 C1 C17 C22 -155.0(3) . . . . ?
C22 C17 C18 C19 0.1(4) . . . . ?
C1 C17 C18 C19 178.1(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C17 1.3(5) . . . . ?
C18 C17 C22 C21 -0.9(4) . . . . ?
C1 C17 C22 C21 -178.9(3) . . . . ?
C28 C23 C24 C25 2.0(4) . . . . ?
Sb1 C23 C24 C25 176.1(2) . . . . ?
C28 C23 C24 C29 -177.3(3) . . . . ?
Sb1 C23 C24 C29 -3.2(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C29 C24 C25 C26 178.5(3) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C24 C25 C26 C30 -179.8(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C30 C26 C27 C28 179.8(3) . . . . ?
C26 C27 C28 C23 0.8(4) . . . . ?
C26 C27 C28 C31 -179.4(3) . . . . ?
C24 C23 C28 C27 -2.0(4) . . . . ?
Sb1 C23 C28 C27 -175.3(2) . . . . ?
C24 C23 C28 C31 178.2(3) . . . . ?
Sb1 C23 C28 C31 4.9(4) . . . . ?
O3 C32 C33 F2 42.1(4) . . . . ?
C35 C32 C33 F2 -75.4(3) . . . . ?
C34 C32 C33 F2 164.9(3) . . . . ?
O3 C32 C33 F3 -77.8(3) . . . . ?
C35 C32 C33 F3 164.6(2) . . . . ?
C34 C32 C33 F3 44.9(3) . . . . ?
O3 C32 C33 F1 162.6(3) . . . . ?
C35 C32 C33 F1 45.1(4) . . . . ?
C34 C32 C33 F1 -74.6(4) . . . . ?
O3 C32 C34 F9 44.6(3) . . . . ?
C35 C32 C34 F9 162.8(2) . . . . ?
C33 C32 C34 F9 -78.0(3) . . . . ?
O3 C32 C34 F8 -74.2(3) . . . . ?
C35 C32 C34 F8 44.0(3) . . . . ?
C33 C32 C34 F8 163.2(2) . . . . ?
O3 C32 C34 F7 165.0(3) . . . . ?
C35 C32 C34 F7 -76.8(3) . . . . ?
C33 C32 C34 F7 42.4(3) . . . . ?
O3 C32 C35 F6 45.1(3) . . . . ?
C34 C32 C35 F6 -75.5(3) . . . . ?
C33 C32 C35 F6 164.8(2) . . . . ?
O3 C32 C35 F4 -75.3(3) . . . . ?
C34 C32 C35 F4 164.1(2) . . . . ?
C33 C32 C35 F4 44.5(3) . . . . ?
O3 C32 C35 F5 165.0(2) . . . . ?
C34 C32 C35 F5 44.5(3) . . . . ?
C33 C32 C35 F5 -75.2(3) . . . . ?
O2 C36 C37 F18 41.3(3) . . . . ?
C39 C36 C37 F18 -77.5(3) . . . . ?
C38 C36 C37 F18 162.7(2) . . . . ?
O2 C36 C37 F17 -79.1(3) . . . . ?
C39 C36 C37 F17 162.1(3) . . . . ?
C38 C36 C37 F17 42.3(3) . . . . ?
O2 C36 C37 F16 159.7(3) . . . . ?
C39 C36 C37 F16 40.9(3) . . . . ?
C38 C36 C37 F16 -78.9(3) . . . . ?
O2 C36 C38 F11 38.7(3) . . . . ?
C39 C36 C38 F11 159.7(2) . . . . ?
C37 C36 C38 F11 -80.2(3) . . . . ?
O2 C36 C38 F12 158.1(3) . . . . ?
C39 C36 C38 F12 -80.8(3) . . . . ?
C37 C36 C38 F12 39.3(3) . . . . ?
O2 C36 C38 F10 -81.4(3) . . . . ?
C39 C36 C38 F10 39.7(3) . . . . ?
C37 C36 C38 F10 159.7(2) . . . . ?
O2 C36 C39 F14 45.8(3) . . . . ?
C38 C36 C39 F14 -77.2(3) . . . . ?
C37 C36 C39 F14 164.0(3) . . . . ?
O2 C36 C39 F13 164.5(3) . . . . ?
C38 C36 C39 F13 41.5(4) . . . . ?
C37 C36 C39 F13 -77.3(3) . . . . ?
O2 C36 C39 F15 -75.1(3) . . . . ?
C38 C36 C39 F15 161.9(2) . . . . ?
C37 C36 C39 F15 43.2(3) . . . . ?
O5 C40 C43 F26 28.4(4) . . . . ?
O5' C40 C43 F26 57.9(4) . . . . ?
C42' C40 C43 F26 -63.7(5) . . . . ?
C41 C40 C43 F26 153.5(4) . . . . ?
C41' C40 C43 F26 173.0(5) . . . . ?
C42 C40 C43 F26 -89.4(4) . . . . ?
O5 C40 C43 F27 -89.4(3) . . . . ?
O5' C40 C43 F27 -59.9(4) . . . . ?
C42' C40 C43 F27 178.5(5) . . . . ?
C41 C40 C43 F27 35.8(5) . . . . ?
C41' C40 C43 F27 55.2(6) . . . . ?
C42 C40 C43 F27 152.8(4) . . . . ?
O5 C40 C43 F25 151.6(3) . . . . ?
O5' C40 C43 F25 -179.0(4) . . . . ?
C42' C40 C43 F25 59.4(5) . . . . ?
C41 C40 C43 F25 -83.3(5) . . . . ?
C41' C40 C43 F25 -63.8(6) . . . . ?
C42 C40 C43 F25 33.7(5) . . . . ?
C6 C7 N1 C8 165.2(2) . . . . ?
C6 C7 N1 C9 -73.9(3) . . . . ?
C6 C7 N1 Sb1 40.7(2) . . . . ?
C17 C1 O1 Sb1 -148.71(18) . . . . ?
C11 C1 O1 Sb1 30.9(3) . . . . ?
C39 C36 O2 Al1 -91.2(4) . . . . ?
C38 C36 O2 Al1 30.3(5) . . . . ?
C37 C36 O2 Al1 149.2(3) . . . . ?
O5' Al1 O2 C36 115.2(4) . . . . ?
O4' Al1 O2 C36 -125.3(4) . . . . ?
O4 Al1 O2 C36 -103.8(4) . . . . ?
O3 Al1 O2 C36 6.6(4) . . . . ?
O5 Al1 O2 C36 137.5(4) . . . . ?
C35 C32 O3 Al1 -150.8(3) . . . . ?
C34 C32 O3 Al1 -31.2(5) . . . . ?
C33 C32 O3 Al1 90.7(4) . . . . ?
O5' Al1 O3 C32 75.9(5) . . . . ?
O4' Al1 O3 C32 -43.3(5) . . . . ?
O2 Al1 O3 C32 -172.5(4) . . . . ?
O4 Al1 O3 C32 -57.8(4) . . . . ?
O5 Al1 O3 C32 59.8(4) . . . . ?
O5 C40 C41 F19 41.6(9) . . . . ?
C43 C40 C41 F19 -81.1(7) . . . . ?
C42 C40 C41 F19 162.1(7) . . . . ?
O5 C40 C41 F21 164.5(6) . . . . ?
C43 C40 C41 F21 41.7(8) . . . . ?
C42 C40 C41 F21 -75.1(8) . . . . ?
O5 C40 C41 F20 -77.7(8) . . . . ?
C43 C40 C41 F20 159.6(6) . . . . ?
C42 C40 C41 F20 42.8(8) . . . . ?
O5 C40 C42 F23 42.9(7) . . . . ?
C43 C40 C42 F23 161.5(5) . . . . ?
C41 C40 C42 F23 -80.7(7) . . . . ?
O5 C40 C42 F22 165.1(5) . . . . ?
C43 C40 C42 F22 -76.4(6) . . . . ?
C41 C40 C42 F22 41.5(7) . . . . ?
O5 C40 C42 F24 -75.4(6) . . . . ?
C43 C40 C42 F24 43.1(6) . . . . ?
C41 C40 C42 F24 161.0(6) . . . . ?
O4 C44 C45 F28 -47.8(7) . . . . ?
C47 C44 C45 F28 -167.4(7) . . . . ?
C46 C44 C45 F28 73.1(7) . . . . ?
O4 C44 C45 F29 71.8(5) . . . . ?
C47 C44 C45 F29 -47.8(6) . . . . ?
C46 C44 C45 F29 -167.3(4) . . . . ?
O4 C44 C45 F30 -170.6(5) . . . . ?
C47 C44 C45 F30 69.8(7) . . . . ?
C46 C44 C45 F30 -49.7(6) . . . . ?
O4 C44 C46 F32 -156.9(5) . . . . ?
C45 C44 C46 F32 80.4(6) . . . . ?
C47 C44 C46 F32 -40.8(6) . . . . ?
O4 C44 C46 F31 80.5(5) . . . . ?
C45 C44 C46 F31 -42.2(5) . . . . ?
C47 C44 C46 F31 -163.5(4) . . . . ?
O4 C44 C46 F33 -39.7(6) . . . . ?
C45 C44 C46 F33 -162.4(4) . . . . ?
C47 C44 C46 F33 76.3(5) . . . . ?
O4 C44 C47 F35 -46.7(6) . . . . ?
C45 C44 C47 F35 76.5(5) . . . . ?
C46 C44 C47 F35 -164.8(4) . . . . ?
O4 C44 C47 F36 -165.7(6) . . . . ?
C45 C44 C47 F36 -42.6(8) . . . . ?
C46 C44 C47 F36 76.1(7) . . . . ?
O4 C44 C47 F34 73.5(7) . . . . ?
C45 C44 C47 F34 -163.3(5) . . . . ?
C46 C44 C47 F34 -44.6(7) . . . . ?
C45 C44 O4 Al1 61.9(8) . . . . ?
C47 C44 O4 Al1 -175.5(7) . . . . ?
C46 C44 O4 Al1 -57.8(9) . . . . ?
O2 Al1 O4 C44 -72.3(8) . . . . ?
O3 Al1 O4 C44 173.7(7) . . . . ?
O5 Al1 O4 C44 49.2(8) . . . . ?
C43 C40 O5 Al1 63.2(8) . . . . ?
C41 C40 O5 Al1 -59.3(9) . . . . ?
C42 C40 O5 Al1 -179.5(7) . . . . ?
O2 Al1 O5 C40 -38.7(8) . . . . ?
O4 Al1 O5 C40 -158.1(7) . . . . ?
O3 Al1 O5 C40 87.0(7) . . . . ?
O5' C40 C41' F19' 46.0(11) . . . . ?
C42' C40 C41' F19' 161.3(9) . . . . ?
C43 C40 C41' F19' -74.2(10) . . . . ?
O5' C40 C41' F20' -75.2(11) . . . . ?
C42' C40 C41' F20' 40.1(12) . . . . ?
C43 C40 C41' F20' 164.6(9) . . . . ?
O5' C40 C41' F21' 167.2(8) . . . . ?
C42' C40 C41' F21' -77.5(11) . . . . ?
C43 C40 C41' F21' 47.0(10) . . . . ?
O5' C40 C42' F22' 39.6(10) . . . . ?
C43 C40 C42' F22' 163.9(7) . . . . ?
C41' C40 C42' F22' -73.5(10) . . . . ?
O5' C40 C42' F23' -81.1(8) . . . . ?
C43 C40 C42' F23' 43.2(8) . . . . ?
C41' C40 C42' F23' 165.8(8) . . . . ?
O5' C40 C42' F24' 160.9(7) . . . . ?
C43 C40 C42' F24' -74.9(8) . . . . ?
C41' C40 C42' F24' 47.7(10) . . . . ?
O4' C44 C45' F29' 162.2(7) . . . . ?
C47' C44 C45' F29' 39.2(8) . . . . ?
C46' C44 C45' F29' -80.0(8) . . . . ?
O4' C44 C45' F28' 38.7(9) . . . . ?
C47' C44 C45' F28' -84.3(8) . . . . ?
C46' C44 C45' F28' 156.5(7) . . . . ?
O4' C44 C45' F30' -78.0(7) . . . . ?
C47' C44 C45' F30' 159.0(6) . . . . ?
C46' C44 C45' F30' 39.8(7) . . . . ?
O4' C44 C46' F33' 165.6(9) . . . . ?
C47' C44 C46' F33' -75.2(10) . . . . ?
C45' C44 C46' F33' 44.9(10) . . . . ?
O4' C44 C46' F32' 40.6(10) . . . . ?
C47' C44 C46' F32' 159.8(9) . . . . ?
C45' C44 C46' F32' -80.1(10) . . . . ?
O4' C44 C46' F31' -79.5(7) . . . . ?
C47' C44 C46' F31' 39.7(7) . . . . ?
C45' C44 C46' F31' 159.9(6) . . . . ?
O4' C44 C47' F35' 41.6(8) . . . . ?
C46' C44 C47' F35' -76.3(8) . . . . ?
C45' C44 C47' F35' 166.0(7) . . . . ?
O4' C44 C47' F34' 166.3(6) . . . . ?
C46' C44 C47' F34' 48.4(8) . . . . ?
C45' C44 C47' F34' -69.3(8) . . . . ?
O4' C44 C47' F36' -79.7(9) . . . . ?
C46' C44 C47' F36' 162.4(8) . . . . ?
C45' C44 C47' F36' 44.7(9) . . . . ?
C42' C40 O5' Al1 74.1(11) . . . . ?
C43 C40 O5' Al1 -50.3(10) . . . . ?
C41' C40 O5' Al1 -168.5(10) . . . . ?
O4' Al1 O5' C40 -49.4(11) . . . . ?
O2 Al1 O5' C40 72.6(10) . . . . ?
O3 Al1 O5' C40 -174.6(9) . . . . ?
C47' C44 O4' Al1 147.9(13) . . . . ?
C46' C44 O4' Al1 -93.1(14) . . . . ?
C45' C44 O4' Al1 24.3(16) . . . . ?
O5' Al1 O4' C44 158.4(13) . . . . ?
O2 Al1 O4' C44 40.5(14) . . . . ?
O3 Al1 O4' C44 -86.3(14) . . . . ?

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
_geom_hbond_publ_flag
C8 H8A F5 0.98 2.58 3.215(4) 122.5 2_666 yes
C8 H8A F6 0.98 2.61 3.505(4) 152.5 2_666 yes
C8 H8A F5 0.98 2.58 3.215(4) 122.5 2_666 yes
C8 H8A F6 0.98 2.61 3.505(4) 152.5 2_666 yes

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.059



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2B
_database_code_depnum_ccdc_archive 'CCDC 2164740'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 B Cl8, C23 H36 N O P Sb'
_chemical_formula_sum            'C47 H48 B Cl8 N O P Sb'
_chemical_formula_weight         1089.99

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.3460(7)
_cell_length_b                   22.8428(13)
_cell_length_c                   17.8648(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.197(2)
_cell_angle_gamma                90
_cell_volume                     4905.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.71

_exptl_crystal_description       rhombus
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.475
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    1.067
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            68011
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8637
_reflns_number_gt                6959
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0394P)²+6.9099P] 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         8637
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_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
C1 C 0.9168(3) 0.53740(15) 0.1938(2) 0.0243(8) Uani 1 1 d . . . . .
C2 C 1.0246(3) 0.55941(17) 0.2166(2) 0.0297(8) Uani 1 1 d . . . . .
H2 H 1.078910 0.539657 0.254465 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0511(3) 0.61026(17) 0.1835(2) 0.0315(9) Uani 1 1 d . . . . .
H3 H 1.124037 0.625982 0.199209 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9731(3) 0.63873(17) 0.1276(2) 0.0340(9) Uani 1 1 d . . . . .
H4 H 0.993041 0.673760 0.105363 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8666(3) 0.61694(16) 0.1036(2) 0.0304(8) Uani 1 1 d . . . . .
H5 H 0.813135 0.636204 0.064707 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8401(3) 0.56636(15) 0.13759(19) 0.0214(7) Uani 1 1 d . . . . .
C7 C 0.6453(3) 0.57478(16) 0.1400(2) 0.0288(8) Uani 1 1 d . . . . .
H7A H 0.668664 0.586851 0.193944 0.043 Uiso 1 1 calc R U . . .
H7B H 0.575593 0.552708 0.132384 0.043 Uiso 1 1 calc R U . . .
H7C H 0.634028 0.609542 0.106995 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6985(3) 0.51848(17) 0.0390(2) 0.0326(9) Uani 1 1 d . . . . .
H8A H 0.687677 0.552877 0.005283 0.049 Uiso 1 1 calc R U . . .
H8B H 0.628837 0.496327 0.031058 0.049 Uiso 1 1 calc R U . . .
H8C H 0.756807 0.493578 0.026778 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7397(3) 0.49276(15) 0.29440(19) 0.0243(8) Uani 1 1 d . . . . .
C10 C 0.7770(3) 0.53215(17) 0.3532(2) 0.0314(9) Uani 1 1 d . . . . .
C11 C 0.7006(4) 0.55628(19) 0.3919(2) 0.0405(10) Uani 1 1 d . . . . .
H11 H 0.726076 0.584382 0.431140 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5892(4) 0.5406(2) 0.3748(2) 0.0436(11) Uani 1 1 d . . . . .
C13 C 0.5536(3) 0.49996(19) 0.3176(2) 0.0398(10) Uani 1 1 d . . . . .
H13 H 0.477982 0.487891 0.306043 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6262(3) 0.47605(17) 0.2762(2) 0.0319(9) Uani 1 1 d . . . . .
C15 C 0.8967(3) 0.55059(19) 0.3797(2) 0.0428(11) Uani 1 1 d . . . . .
H15A H 0.941822 0.516818 0.401691 0.064 Uiso 1 1 calc R U . . .
H15B H 0.902701 0.581262 0.418794 0.064 Uiso 1 1 calc R U . . .
H15C H 0.923406 0.565710 0.335834 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5098(4) 0.5678(3) 0.4179(3) 0.0730(17) Uani 1 1 d . . . . .
H16A H 0.524248 0.551706 0.470091 0.110 Uiso 1 1 calc R U . . .
H16B H 0.433114 0.558908 0.391060 0.110 Uiso 1 1 calc R U . . .
H16C H 0.520637 0.610279 0.420434 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5780(3) 0.43328(19) 0.2128(2) 0.0431(10) Uani 1 1 d . . . . .
H17A H 0.500740 0.424481 0.214171 0.065 Uiso 1 1 calc R U . . .
H17B H 0.621752 0.397095 0.220259 0.065 Uiso 1 1 calc R U . . .
H17C H 0.580135 0.450521 0.162961 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9476(4) 0.3559(2) 0.4020(3) 0.0498(12) Uani 1 1 d . . . . .
H18A H 0.944429 0.387471 0.439419 0.060 Uiso 1 1 calc R U . . .
H18B H 0.870675 0.349010 0.372055 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9894(5) 0.3003(3) 0.4463(3) 0.083(2) Uani 1 1 d . . . . .
H19A H 0.982845 0.267304 0.410443 0.125 Uiso 1 1 calc R U . . .
H19B H 0.944724 0.292397 0.484036 0.125 Uiso 1 1 calc R U . . .
H19C H 1.067512 0.305313 0.472968 0.125 Uiso 1 1 calc R U . . .
C20 C 1.1674(3) 0.39491(17) 0.3926(2) 0.0308(9) Uani 1 1 d . . . . .
H20A H 1.164444 0.425232 0.431662 0.037 Uiso 1 1 calc R U . . .
H20B H 1.197442 0.358717 0.420143 0.037 Uiso 1 1 calc R U . . .
C21 C 1.2463(3) 0.41511(19) 0.3441(2) 0.0398(10) Uani 1 1 d . . . . .
H21A H 1.251825 0.384789 0.306375 0.060 Uiso 1 1 calc R U . . .
H21B H 1.319949 0.422254 0.377364 0.060 Uiso 1 1 calc R U . . .
H21C H 1.217988 0.451344 0.317291 0.060 Uiso 1 1 calc R U . . .
C22 C 1.0399(3) 0.32584(18) 0.2701(2) 0.0368(9) Uani 1 1 d . . . . .
H22A H 1.075235 0.343400 0.230953 0.044 Uiso 1 1 calc R U . . .
H22B H 1.090350 0.294897 0.296818 0.044 Uiso 1 1 calc R U . . .
C23 C 0.9309(4) 0.2971(2) 0.2287(3) 0.0529(12) Uani 1 1 d . . . . .
H23A H 0.893759 0.280219 0.266661 0.079 Uiso 1 1 calc R U . . .
H23B H 0.946670 0.266008 0.194839 0.079 Uiso 1 1 calc R U . . .
H23C H 0.882431 0.326481 0.198034 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2537(2) 0.71274(14) 0.43200(18) 0.0169(7) Uani 1 1 d . . . . .
C25 C 0.3001(3) 0.72431(14) 0.50948(18) 0.0187(7) Uani 1 1 d . . . . .
H25 H 0.318392 0.763462 0.525398 0.022 Uiso 1 1 calc R U . . .
C26 C 0.3199(3) 0.67989(16) 0.56339(18) 0.0234(8) Uani 1 1 d . . . . .
C27 C 0.2958(3) 0.62236(15) 0.54483(19) 0.0236(8) Uani 1 1 d . . . . .
H27 H 0.311691 0.592077 0.582182 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2472(3) 0.61104(15) 0.4687(2) 0.0230(7) Uani 1 1 d . . . . .
C29 C 0.2258(3) 0.65438(15) 0.41364(19) 0.0212(7) Uani 1 1 d . . . . .
H29 H 0.191339 0.644356 0.362093 0.025 Uiso 1 1 calc R U . . .
C30 C 0.0831(3) 0.77272(14) 0.36725(17) 0.0166(7) Uani 1 1 d . . . . .
C31 C 0.0497(3) 0.81235(14) 0.41719(18) 0.0195(7) Uani 1 1 d . . . . .
H31 H 0.102757 0.838283 0.446925 0.023 Uiso 1 1 calc R U . . .
C32 C -0.0597(3) 0.81421(15) 0.42378(18) 0.0210(7) Uani 1 1 d . . . . .
C33 C -0.1403(3) 0.77747(16) 0.38333(19) 0.0248(8) Uani 1 1 d . . . . .
H33 H -0.215057 0.779161 0.388594 0.030 Uiso 1 1 calc R U . . .
C34 C -0.1070(3) 0.73813(15) 0.33484(19) 0.0245(8) Uani 1 1 d . . . . .
C35 C 0.0011(3) 0.73583(15) 0.32551(18) 0.0214(7) Uani 1 1 d . . . . .
H35 H 0.019776 0.708718 0.290134 0.026 Uiso 1 1 calc R U . . .
C36 C 0.2337(3) 0.74216(14) 0.28306(18) 0.0170(7) Uani 1 1 d . . . . .
C37 C 0.3165(3) 0.70242(15) 0.27663(19) 0.0215(7) Uani 1 1 d . . . . .
H37 H 0.362003 0.686060 0.321905 0.026 Uiso 1 1 calc R U . . .
C38 C 0.3339(3) 0.68618(15) 0.2055(2) 0.0247(8) Uani 1 1 d . . . . .
C39 C 0.2712(3) 0.70910(16) 0.1378(2) 0.0262(8) Uani 1 1 d . . . . .
H39 H 0.282926 0.697613 0.089106 0.031 Uiso 1 1 calc R U . . .
C40 C 0.1911(3) 0.74938(15) 0.14430(18) 0.0231(8) Uani 1 1 d . . . . .
C41 C 0.1709(3) 0.76604(14) 0.21444(18) 0.0199(7) Uani 1 1 d . . . . .
H41 H 0.114172 0.793801 0.216073 0.024 Uiso 1 1 calc R U . . .
C42 C 0.2877(3) 0.82457(14) 0.38554(17) 0.0186(7) Uani 1 1 d . . . . .
C43 C 0.4018(3) 0.82533(15) 0.41868(18) 0.0206(7) Uani 1 1 d . . . . .
H43 H 0.439018 0.789610 0.435276 0.025 Uiso 1 1 calc R U . . .
C44 C 0.4614(3) 0.87691(16) 0.42774(19) 0.0244(8) Uani 1 1 d . . . . .
C45 C 0.4128(3) 0.93065(16) 0.40544(19) 0.0249(8) Uani 1 1 d . . . . .
H45 H 0.454464 0.965978 0.412924 0.030 Uiso 1 1 calc R U . . .
C46 C 0.3006(3) 0.93008(15) 0.37177(19) 0.0232(8) Uani 1 1 d . . . . .
C47 C 0.2396(3) 0.87870(15) 0.36144(18) 0.0217(7) Uani 1 1 d . . . . .
H47 H 0.162685 0.880306 0.337221 0.026 Uiso 1 1 calc R U . . .
N1 N 0.7320(2) 0.53758(12) 0.12008(15) 0.0226(6) Uani 1 1 d . . . . .
O1 O 0.9792(2) 0.43785(11) 0.30095(16) 0.0369(7) Uani 1 1 d . . . . .
P1 P 1.02843(7) 0.38081(4) 0.33820(5) 0.0249(2) Uani 1 1 d . . . . .
B1 B 0.2154(3) 0.76378(16) 0.3671(2) 0.0173(8) Uani 1 1 d . . . . .
Cl1 Cl 0.20966(10) 0.53917(4) 0.44173(6) 0.0439(3) Uani 1 1 d . . . . .
Cl2 Cl 0.37265(9) 0.69783(5) 0.65990(5) 0.0387(2) Uani 1 1 d . . . . .
Cl3 Cl 0.43689(9) 0.63511(5) 0.20186(6) 0.0443(3) Uani 1 1 d . . . . .
Cl4 Cl 0.11123(8) 0.78090(4) 0.06007(5) 0.0332(2) Uani 1 1 d . . . . .
Cl5 Cl -0.20543(8) 0.68910(5) 0.28381(6) 0.0413(3) Uani 1 1 d . . . . .
Cl6 Cl -0.09711(7) 0.86489(4) 0.48706(5) 0.0330(2) Uani 1 1 d . . . . .
Cl7 Cl 0.60442(7) 0.87540(5) 0.46877(6) 0.0405(3) Uani 1 1 d . . . . .
Cl8 Cl 0.23376(8) 0.99645(4) 0.34309(6) 0.0355(2) Uani 1 1 d . . . . .
Sb1 Sb 0.83293(2) 0.46058(2) 0.21462(2) 0.02438(8) 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
C1 C6 1.381(5) . ?
C1 C2 1.394(5) . ?
C1 Sb1 2.114(4) . ?
C2 C3 1.377(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.379(5) . ?
C6 N1 1.456(4) . ?
C7 N1 1.473(4) . ?
C8 N1 1.479(4) . ?
C9 C10 1.380(5) . ?
C9 C14 1.417(5) . ?
C9 Sb1 2.156(3) . ?
C10 C11 1.403(6) . ?
C10 C15 1.505(5) . ?
C11 C12 1.385(6) . ?
C12 C13 1.376(6) . ?
C12 C16 1.511(6) . ?
C13 C14 1.397(6) . ?
C14 C17 1.510(6) . ?
C18 C19 1.525(6) . ?
C18 P1 1.771(4) . ?
C20 C21 1.515(5) . ?
C20 P1 1.797(4) . ?
C22 C23 1.528(5) . ?
C22 P1 1.776(4) . ?
C24 C29 1.397(5) . ?
C24 C25 1.397(4) . ?
C24 B1 1.636(5) . ?
C25 C26 1.382(5) . ?
C26 C27 1.371(5) . ?
C26 Cl2 1.747(3) . ?
C27 C28 1.380(5) . ?
C28 C29 1.378(5) . ?
C28 Cl1 1.744(3) . ?
C30 C35 1.395(4) . ?
C30 C31 1.398(4) . ?
C30 B1 1.646(5) . ?
C31 C32 1.384(4) . ?
C32 C33 1.374(5) . ?
C32 Cl6 1.752(3) . ?
C33 C34 1.374(5) . ?
C34 C35 1.383(5) . ?
C34 Cl5 1.748(3) . ?
C36 C37 1.391(5) . ?
C36 C41 1.403(4) . ?
C36 B1 1.644(5) . ?
C37 C38 1.387(5) . ?
C38 C39 1.382(5) . ?
C38 Cl3 1.738(3) . ?
C39 C40 1.376(5) . ?
C40 C41 1.385(5) . ?
C40 Cl4 1.754(3) . ?
C42 C47 1.397(5) . ?
C42 C43 1.398(5) . ?
C42 B1 1.643(5) . ?
C43 C44 1.379(5) . ?
C44 C45 1.385(5) . ?
C44 Cl7 1.751(3) . ?
C45 C46 1.379(5) . ?
C46 C47 1.384(5) . ?
C46 Cl8 1.746(3) . ?
N1 Sb1 2.557(3) . ?
O1 P1 1.525(3) . ?
O1 Sb1 2.153(2) . ?

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
C6 C1 C2 119.4(3) . . ?
C6 C1 Sb1 104.1(2) . . ?
C2 C1 Sb1 136.2(3) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 C4 120.9(3) . . ?
C5 C4 C3 120.8(4) . . ?
C4 C5 C6 118.1(3) . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 N1 125.6(3) . . ?
C1 C6 N1 112.5(3) . . ?
C10 C9 C14 119.4(3) . . ?
C10 C9 Sb1 126.2(3) . . ?
C14 C9 Sb1 113.9(3) . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 C15 123.7(4) . . ?
C11 C10 C15 117.2(4) . . ?
C12 C11 C10 122.3(4) . . ?
C13 C12 C11 118.1(4) . . ?
C13 C12 C16 121.4(4) . . ?
C11 C12 C16 120.5(4) . . ?
C12 C13 C14 121.5(4) . . ?
C13 C14 C9 119.5(4) . . ?
C13 C14 C17 117.3(4) . . ?
C9 C14 C17 123.1(3) . . ?
C19 C18 P1 115.3(3) . . ?
C21 C20 P1 113.9(3) . . ?
C23 C22 P1 115.9(3) . . ?
C29 C24 C25 115.9(3) . . ?
C29 C24 B1 119.8(3) . . ?
C25 C24 B1 123.7(3) . . ?
C26 C25 C24 121.3(3) . . ?
C27 C26 C25 122.8(3) . . ?
C27 C26 Cl2 118.4(3) . . ?
C25 C26 Cl2 118.8(3) . . ?
C26 C27 C28 116.1(3) . . ?
C29 C28 C27 122.6(3) . . ?
C29 C28 Cl1 118.9(3) . . ?
C27 C28 Cl1 118.5(3) . . ?
C28 C29 C24 121.4(3) . . ?
C35 C30 C31 116.7(3) . . ?
C35 C30 B1 121.5(3) . . ?
C31 C30 B1 121.2(3) . . ?
C32 C31 C30 120.7(3) . . ?
C33 C32 C31 122.7(3) . . ?
C33 C32 Cl6 118.5(3) . . ?
C31 C32 Cl6 118.8(3) . . ?
C34 C33 C32 116.5(3) . . ?
C33 C34 C35 122.4(3) . . ?
C33 C34 Cl5 118.4(3) . . ?
C35 C34 Cl5 119.2(3) . . ?
C34 C35 C30 121.0(3) . . ?
C37 C36 C41 116.9(3) . . ?
C37 C36 B1 121.9(3) . . ?
C41 C36 B1 121.1(3) . . ?
C38 C37 C36 121.4(3) . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 Cl3 119.3(3) . . ?
C37 C38 Cl3 118.8(3) . . ?
C40 C39 C38 116.7(3) . . ?
C39 C40 C41 122.8(3) . . ?
C39 C40 Cl4 118.4(3) . . ?
C41 C40 Cl4 118.8(3) . . ?
C40 C41 C36 120.4(3) . . ?
C47 C42 C43 115.8(3) . . ?
C47 C42 B1 120.9(3) . . ?
C43 C42 B1 123.0(3) . . ?
C44 C43 C42 121.3(3) . . ?
C43 C44 C45 122.6(3) . . ?
C43 C44 Cl7 119.5(3) . . ?
C45 C44 Cl7 117.9(3) . . ?
C46 C45 C44 116.3(3) . . ?
C45 C46 C47 121.9(3) . . ?
C45 C46 Cl8 118.7(3) . . ?
C47 C46 Cl8 119.4(3) . . ?
C46 C47 C42 122.0(3) . . ?
C6 N1 C7 111.6(3) . . ?
C6 N1 C8 112.4(3) . . ?
C7 N1 C8 110.6(3) . . ?
C6 N1 Sb1 83.36(17) . . ?
C7 N1 Sb1 120.6(2) . . ?
C8 N1 Sb1 115.4(2) . . ?
P1 O1 Sb1 134.76(16) . . ?
O1 P1 C18 109.12(18) . . ?
O1 P1 C22 113.03(18) . . ?
C18 P1 C22 111.0(2) . . ?
O1 P1 C20 108.61(17) . . ?
C18 P1 C20 108.6(2) . . ?
C22 P1 C20 106.36(18) . . ?
C24 B1 C42 113.8(3) . . ?
C24 B1 C36 110.8(3) . . ?
C42 B1 C36 104.8(2) . . ?
C24 B1 C30 102.3(2) . . ?
C42 B1 C30 112.9(3) . . ?
C36 B1 C30 112.5(3) . . ?
C1 Sb1 O1 87.82(12) . . ?
C1 Sb1 C9 100.99(13) . . ?
O1 Sb1 C9 95.49(12) . . ?
C1 Sb1 N1 59.79(11) . . ?
O1 Sb1 N1 147.29(10) . . ?
C9 Sb1 N1 87.08(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.2(5) . . . . ?
Sb1 C1 C2 C3 173.1(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C4 C5 C6 N1 179.4(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
Sb1 C1 C6 C5 -174.7(3) . . . . ?
C2 C1 C6 N1 179.6(3) . . . . ?
Sb1 C1 C6 N1 5.4(3) . . . . ?
C14 C9 C10 C11 -2.2(5) . . . . ?
Sb1 C9 C10 C11 169.3(3) . . . . ?
C14 C9 C10 C15 177.0(3) . . . . ?
Sb1 C9 C10 C15 -11.5(5) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C15 C10 C11 C12 -177.1(4) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C10 C11 C12 C16 -180.0(4) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C16 C12 C13 C14 178.1(4) . . . . ?
C12 C13 C14 C9 1.6(6) . . . . ?
C12 C13 C14 C17 -178.0(4) . . . . ?
C10 C9 C14 C13 0.4(5) . . . . ?
Sb1 C9 C14 C13 -172.1(3) . . . . ?
C10 C9 C14 C17 -180.0(4) . . . . ?
Sb1 C9 C14 C17 7.5(5) . . . . ?
C29 C24 C25 C26 2.0(5) . . . . ?
B1 C24 C25 C26 172.9(3) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C25 C26 Cl2 -177.3(2) . . . . ?
C25 C26 C27 C28 -1.8(5) . . . . ?
Cl2 C26 C27 C28 175.7(3) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C26 C27 C28 Cl1 -177.6(3) . . . . ?
C27 C28 C29 C24 0.8(5) . . . . ?
Cl1 C28 C29 C24 179.7(2) . . . . ?
C25 C24 C29 C28 -2.4(5) . . . . ?
B1 C24 C29 C28 -173.7(3) . . . . ?
C35 C30 C31 C32 -0.2(5) . . . . ?
B1 C30 C31 C32 -171.8(3) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C30 C31 C32 Cl6 -179.8(2) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
Cl6 C32 C33 C34 -179.5(3) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
C32 C33 C34 Cl5 178.4(2) . . . . ?
C33 C34 C35 C30 2.0(5) . . . . ?
Cl5 C34 C35 C30 -177.6(2) . . . . ?
C31 C30 C35 C34 -1.2(5) . . . . ?
B1 C30 C35 C34 170.4(3) . . . . ?
C41 C36 C37 C38 -1.6(5) . . . . ?
B1 C36 C37 C38 -177.5(3) . . . . ?
C36 C37 C38 C39 0.9(5) . . . . ?
C36 C37 C38 Cl3 -178.6(3) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
Cl3 C38 C39 C40 -179.9(3) . . . . ?
C38 C39 C40 C41 -1.3(5) . . . . ?
C38 C39 C40 Cl4 178.7(3) . . . . ?
C39 C40 C41 C36 0.5(5) . . . . ?
Cl4 C40 C41 C36 -179.4(2) . . . . ?
C37 C36 C41 C40 0.9(5) . . . . ?
B1 C36 C41 C40 176.9(3) . . . . ?
C47 C42 C43 C44 1.1(5) . . . . ?
B1 C42 C43 C44 174.8(3) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C42 C43 C44 Cl7 -179.4(2) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
Cl7 C44 C45 C46 178.6(2) . . . . ?
C44 C45 C46 C47 0.6(5) . . . . ?
C44 C45 C46 Cl8 179.4(3) . . . . ?
C45 C46 C47 C42 1.0(5) . . . . ?
Cl8 C46 C47 C42 -177.8(2) . . . . ?
C43 C42 C47 C46 -1.8(5) . . . . ?
B1 C42 C47 C46 -175.7(3) . . . . ?
C5 C6 N1 C7 -63.9(4) . . . . ?
C1 C6 N1 C7 115.9(3) . . . . ?
C5 C6 N1 C8 60.9(4) . . . . ?
C1 C6 N1 C8 -119.2(3) . . . . ?
C5 C6 N1 Sb1 175.7(3) . . . . ?
C1 C6 N1 Sb1 -4.4(3) . . . . ?
Sb1 O1 P1 C18 -73.0(3) . . . . ?
Sb1 O1 P1 C22 51.0(3) . . . . ?
Sb1 O1 P1 C20 168.8(2) . . . . ?
C19 C18 P1 O1 -177.6(4) . . . . ?
C19 C18 P1 C22 57.2(5) . . . . ?
C19 C18 P1 C20 -59.4(5) . . . . ?
C23 C22 P1 O1 -73.6(4) . . . . ?
C23 C22 P1 C18 49.4(4) . . . . ?
C23 C22 P1 C20 167.3(3) . . . . ?
C21 C20 P1 O1 -62.9(3) . . . . ?
C21 C20 P1 C18 178.5(3) . . . . ?
C21 C20 P1 C22 59.0(3) . . . . ?
C29 C24 B1 C42 -160.1(3) . . . . ?
C25 C24 B1 C42 29.3(4) . . . . ?
C29 C24 B1 C36 -42.3(4) . . . . ?
C25 C24 B1 C36 147.1(3) . . . . ?
C29 C24 B1 C30 77.8(3) . . . . ?
C25 C24 B1 C30 -92.8(3) . . . . ?
C47 C42 B1 C24 -149.4(3) . . . . ?
C43 C42 B1 C24 37.2(4) . . . . ?
C47 C42 B1 C36 89.4(3) . . . . ?
C43 C42 B1 C36 -84.0(3) . . . . ?
C47 C42 B1 C30 -33.3(4) . . . . ?
C43 C42 B1 C30 153.2(3) . . . . ?
C37 C36 B1 C24 -29.2(4) . . . . ?
C41 C36 B1 C24 155.0(3) . . . . ?
C37 C36 B1 C42 94.0(3) . . . . ?
C41 C36 B1 C42 -81.8(3) . . . . ?
C37 C36 B1 C30 -143.0(3) . . . . ?
C41 C36 B1 C30 41.2(4) . . . . ?
C35 C30 B1 C24 -82.7(3) . . . . ?
C31 C30 B1 C24 88.5(3) . . . . ?
C35 C30 B1 C42 154.6(3) . . . . ?
C31 C30 B1 C42 -34.2(4) . . . . ?
C35 C30 B1 C36 36.3(4) . . . . ?
C31 C30 B1 C36 -152.6(3) . . . . ?

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
_geom_hbond_publ_flag
C20 H20A Cl1 0.99 2.66 3.419(4) 133.7 1_655 yes
C20 H20B Cl4 0.99 2.91 3.730(4) 140.5 2_645 yes
C39 H39 Cl6 0.95 2.96 3.840(4) 153.8 4_675 yes
C41 H41 Cl2 0.95 2.93 3.681(3) 137.2 4_575 yes

_refine_diff_density_max         1.206
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_3B
_database_code_depnum_ccdc_archive 'CCDC 2164739'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 F3 N O3 S Sb'
_chemical_formula_sum            'C18 H21 F3 N O3 S Sb'
_chemical_formula_weight         510.17

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.401(5)
_cell_length_b                   9.453(6)
_cell_length_c                   25.467(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.737(13)
_cell_angle_gamma                90
_cell_volume                     2009(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4665
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.67

_exptl_crystal_description       long-plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.687
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.522
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            34625
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.610
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3518
_reflns_number_gt                2880
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+32.9676P] 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         3518
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5765(10) 0.3337(9) 0.7180(3) 0.0221(19) Uani 1 1 d . . . . .
C2 C 0.7151(9) 0.3046(9) 0.7508(3) 0.0204(18) Uani 1 1 d . . . . .
C3 C 0.7190(11) 0.2785(10) 0.8046(4) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.816884 0.261968 0.826437 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5723(11) 0.2776(10) 0.8249(4) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.568860 0.257999 0.861334 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4305(11) 0.3051(10) 0.7925(4) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.331851 0.304659 0.807319 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4304(10) 0.3329(9) 0.7394(4) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.332761 0.351197 0.717640 0.031 Uiso 1 1 calc R U . . .
C7 C 0.9691(10) 0.4209(9) 0.7424(4) 0.029(2) Uani 1 1 d . . . . .
H7A H 0.912104 0.510790 0.744328 0.043 Uiso 1 1 calc R U . . .
H7B H 1.052442 0.431229 0.718729 0.043 Uiso 1 1 calc R U . . .
H7C H 1.018675 0.394218 0.777735 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9354(11) 0.1710(9) 0.7212(4) 0.029(2) Uani 1 1 d . . . . .
H8A H 0.975088 0.143986 0.757554 0.043 Uiso 1 1 calc R U . . .
H8B H 1.025611 0.177974 0.700216 0.043 Uiso 1 1 calc R U . . .
H8C H 0.859643 0.099407 0.705709 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6708(10) 0.1828(10) 0.6073(3) 0.0252(19) Uani 1 1 d . . . . .
C10 C 0.5499(10) 0.0783(9) 0.6036(3) 0.0235(19) Uani 1 1 d . . . . .
C11 C 0.5713(11) -0.0446(10) 0.5769(4) 0.030(2) Uani 1 1 d . . . . .
H11 H 0.487878 -0.113028 0.574262 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7085(11) -0.0745(10) 0.5536(4) 0.031(2) Uani 1 1 d . . . . .
C13 C 0.8267(12) 0.0286(9) 0.5578(4) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.922383 0.011376 0.542345 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8107(11) 0.1548(10) 0.5836(3) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.3929(11) 0.0981(10) 0.6267(4) 0.033(2) Uani 1 1 d . . . . .
H15A H 0.337079 0.007186 0.626948 0.050 Uiso 1 1 calc R U . . .
H15B H 0.325725 0.165956 0.605023 0.050 Uiso 1 1 calc R U . . .
H15C H 0.414585 0.134101 0.662882 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7275(14) -0.2131(12) 0.5262(4) 0.047(3) Uani 1 1 d . . . . .
H16A H 0.704763 -0.290908 0.549600 0.070 Uiso 1 1 calc R U . . .
H16B H 0.837604 -0.221690 0.517394 0.070 Uiso 1 1 calc R U . . .
H16C H 0.652650 -0.217116 0.493666 0.070 Uiso 1 1 calc R U . . .
C17 C 0.9456(11) 0.2619(10) 0.5849(4) 0.033(2) Uani 1 1 d . . . . .
H17A H 0.998373 0.270941 0.621175 0.049 Uiso 1 1 calc R U . . .
H17B H 0.901770 0.353834 0.572710 0.049 Uiso 1 1 calc R U . . .
H17C H 1.023655 0.230144 0.561731 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2518(11) 0.6077(11) 0.5498(4) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.8539(8) 0.3089(7) 0.7215(3) 0.0210(16) Uani 1 1 d . . . . .
O1 O 0.4097(7) 0.4218(6) 0.6071(3) 0.0325(16) Uani 1 1 d . . . . .
O2 O 0.4097(7) 0.6632(7) 0.6405(3) 0.0335(16) Uani 1 1 d . . . . .
O3 O 0.1709(8) 0.5167(8) 0.6382(3) 0.0420(18) Uani 1 1 d . . . . .
F1 F 0.1706(8) 0.7283(7) 0.5507(3) 0.061(2) Uani 1 1 d . . . . .
F2 F 0.1596(7) 0.5119(7) 0.5232(2) 0.0502(17) Uani 1 1 d . . . . .
F3 F 0.3731(8) 0.6325(8) 0.5227(2) 0.0579(19) Uani 1 1 d . . . . .
S1 S 0.3159(3) 0.5496(2) 0.61673(9) 0.0249(5) Uani 1 1 d . . . . .
Sb1 Sb 0.66660(7) 0.38541(6) 0.64578(2) 0.02337(19) 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
C1 C2 1.379(12) . ?
C1 C6 1.400(12) . ?
C1 Sb1 2.127(9) . ?
C2 C3 1.388(13) . ?
C2 N1 1.457(11) . ?
C3 C4 1.391(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.490(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.473(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.408(12) . ?
C9 C10 1.412(12) . ?
C9 Sb1 2.153(9) . ?
C10 C11 1.369(13) . ?
C10 C15 1.516(13) . ?
C11 C12 1.386(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(13) . ?
C12 C16 1.502(14) . ?
C13 C14 1.376(13) . ?
C13 H13 0.9500 . ?
C14 C17 1.517(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 F3 1.318(11) . ?
C18 F2 1.325(11) . ?
C18 F1 1.330(12) . ?
C18 S1 1.811(10) . ?
N1 Sb1 2.451(7) . ?
O1 S1 1.479(6) . ?
O1 Sb1 2.291(6) . ?
O2 S1 1.424(7) . ?
O3 S1 1.427(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
C2 C1 C6 118.7(8) . . ?
C2 C1 Sb1 102.1(6) . . ?
C6 C1 Sb1 139.0(7) . . ?
C1 C2 C3 123.7(8) . . ?
C1 C2 N1 110.7(7) . . ?
C3 C2 N1 125.6(7) . . ?
C2 C3 C4 116.6(9) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
C3 C4 C5 120.9(9) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.3(9) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 118.9(8) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 118.0(8) . . ?
C14 C9 Sb1 114.9(6) . . ?
C10 C9 Sb1 127.1(7) . . ?
C11 C10 C9 119.5(8) . . ?
C11 C10 C15 117.9(8) . . ?
C9 C10 C15 122.6(8) . . ?
C10 C11 C12 123.4(9) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 116.6(9) . . ?
C11 C12 C16 121.1(9) . . ?
C13 C12 C16 122.3(9) . . ?
C14 C13 C12 122.5(9) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C9 120.1(8) . . ?
C13 C14 C17 118.3(8) . . ?
C9 C14 C17 121.6(8) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F3 C18 F2 107.1(9) . . ?
F3 C18 F1 106.6(9) . . ?
F2 C18 F1 108.9(8) . . ?
F3 C18 S1 112.6(7) . . ?
F2 C18 S1 111.5(7) . . ?
F1 C18 S1 110.0(7) . . ?
C2 N1 C8 112.2(7) . . ?
C2 N1 C7 111.3(7) . . ?
C8 N1 C7 110.3(7) . . ?
C2 N1 Sb1 86.2(4) . . ?
C8 N1 Sb1 120.9(5) . . ?
C7 N1 Sb1 113.7(5) . . ?
S1 O1 Sb1 123.0(4) . . ?
O2 S1 O3 117.2(4) . . ?
O2 S1 O1 114.0(4) . . ?
O3 S1 O1 112.4(4) . . ?
O2 S1 C18 105.1(4) . . ?
O3 S1 C18 104.6(4) . . ?
O1 S1 C18 101.4(4) . . ?
C1 Sb1 C9 102.4(3) . . ?
C1 Sb1 O1 89.6(3) . . ?
C9 Sb1 O1 90.2(3) . . ?
C1 Sb1 N1 60.8(3) . . ?
C9 Sb1 N1 93.0(3) . . ?
O1 Sb1 N1 150.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.0(13) . . . . ?
Sb1 C1 C2 C3 173.5(7) . . . . ?
C6 C1 C2 N1 179.4(7) . . . . ?
Sb1 C1 C2 N1 -5.2(8) . . . . ?
C1 C2 C3 C4 2.2(14) . . . . ?
N1 C2 C3 C4 -179.4(8) . . . . ?
C2 C3 C4 C5 -1.4(14) . . . . ?
C3 C4 C5 C6 0.5(15) . . . . ?
C4 C5 C6 C1 -0.2(14) . . . . ?
C2 C1 C6 C5 0.9(13) . . . . ?
Sb1 C1 C6 C5 -172.3(8) . . . . ?
C14 C9 C10 C11 -0.8(13) . . . . ?
Sb1 C9 C10 C11 179.1(7) . . . . ?
C14 C9 C10 C15 -178.7(8) . . . . ?
Sb1 C9 C10 C15 1.2(12) . . . . ?
C9 C10 C11 C12 1.1(14) . . . . ?
C15 C10 C11 C12 179.2(9) . . . . ?
C10 C11 C12 C13 -0.7(14) . . . . ?
C10 C11 C12 C16 178.1(9) . . . . ?
C11 C12 C13 C14 -0.2(15) . . . . ?
C16 C12 C13 C14 -178.9(9) . . . . ?
C12 C13 C14 C9 0.5(15) . . . . ?
C12 C13 C14 C17 -178.6(9) . . . . ?
C10 C9 C14 C13 0.0(13) . . . . ?
Sb1 C9 C14 C13 -179.9(7) . . . . ?
C10 C9 C14 C17 179.0(8) . . . . ?
Sb1 C9 C14 C17 -0.8(11) . . . . ?
C1 C2 N1 C8 -117.5(8) . . . . ?
C3 C2 N1 C8 63.9(11) . . . . ?
C1 C2 N1 C7 118.3(8) . . . . ?
C3 C2 N1 C7 -60.3(11) . . . . ?
C1 C2 N1 Sb1 4.4(7) . . . . ?
C3 C2 N1 Sb1 -174.2(8) . . . . ?
Sb1 O1 S1 O2 15.5(6) . . . . ?
Sb1 O1 S1 O3 -121.0(5) . . . . ?
Sb1 O1 S1 C18 127.8(5) . . . . ?
F3 C18 S1 O2 60.8(9) . . . . ?
F2 C18 S1 O2 -178.8(7) . . . . ?
F1 C18 S1 O2 -57.9(8) . . . . ?
F3 C18 S1 O3 -175.1(7) . . . . ?
F2 C18 S1 O3 -54.7(8) . . . . ?
F1 C18 S1 O3 66.2(8) . . . . ?
F3 C18 S1 O1 -58.1(8) . . . . ?
F2 C18 S1 O1 62.3(8) . . . . ?
F1 C18 S1 O1 -176.8(7) . . . . ?

_refine_diff_density_max         1.403
_refine_diff_density_min         -2.479
_refine_diff_density_rms         0.164



# start Validation Reply Form
_vrf_PLAT972_shelx               
;
PROBLEM:  Check Calcd Resid. Dens.  1.60Ang From C3        
RESPONSE: There is a less intense peak from the atom C3 at a distance 1.853 Ang
There is no possiblity of any atom in that site, as there is no void space in 
the structure. 
;
# end Validation Reply Form


####################################################################### 
# 
# 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_2A
_database_code_depnum_ccdc_archive 'CCDC 2164737'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 B Cl8, C24 H38 N O P Sb, C H2 Cl2'
_chemical_formula_sum            'C49 H52 B Cl10 N O P Sb'
_chemical_formula_weight         1188.94

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   20.4940(18)
_cell_length_b                   12.5955(11)
_cell_length_c                   20.8355(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.742(2)
_cell_angle_gamma                90
_cell_volume                     5284.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.495
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    1.095
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            54028
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.995
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18591
_reflns_number_gt                15329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0313P)²+3.0448P] 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_abs_structure_details 
;
 Flack x determined using 6058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18591
_refine_ls_number_parameters     1169
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C1 C 0.5080(4) 0.1799(6) 0.7680(4) 0.0259(19) Uani 1 1 d . . . . .
C2 C 0.5606(4) 0.1948(7) 0.8195(4) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.568677 0.144200 0.853848 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6017(5) 0.2831(7) 0.8215(5) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.638119 0.292798 0.856586 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5887(5) 0.3557(7) 0.7717(6) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.616796 0.415755 0.772200 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5363(5) 0.3435(6) 0.7216(5) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.527969 0.395450 0.688033 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4945(4) 0.2551(6) 0.7191(4) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.4373(4) 0.2375(7) 0.6630(4) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.418870 0.306776 0.646002 0.043 Uiso 1 1 calc R U . . .
H7B H 0.453286 0.199766 0.627167 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3486(4) 0.2383(7) 0.7255(5) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.324326 0.294801 0.698842 0.060 Uiso 1 1 calc R U . . .
H8B H 0.380129 0.269858 0.761647 0.060 Uiso 1 1 calc R U . . .
H8C H 0.317150 0.193212 0.743133 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3384(5) 0.1312(7) 0.6286(4) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.315466 0.189890 0.602990 0.064 Uiso 1 1 calc R U . . .
H9B H 0.305811 0.085451 0.643956 0.064 Uiso 1 1 calc R U . . .
H9C H 0.363127 0.089683 0.601313 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4670(4) -0.0356(6) 0.6724(4) 0.0236(18) Uani 1 1 d . . . . .
C11 C 0.4187(4) -0.1106(6) 0.6434(4) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.4275(4) -0.1605(6) 0.5861(4) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.395061 -0.210662 0.566721 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4806(4) -0.1411(6) 0.5557(4) 0.032(2) Uani 1 1 d . . . . .
C14 C 0.5289(4) -0.0718(7) 0.5876(4) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.567526 -0.060351 0.569491 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5230(4) -0.0180(6) 0.6451(4) 0.0261(19) Uani 1 1 d . . . . .
C16 C 0.3577(4) -0.1404(7) 0.6717(4) 0.034(2) Uani 1 1 d . . . . .
H16A H 0.327136 -0.079890 0.667763 0.051 Uiso 1 1 calc R U . . .
H16B H 0.371416 -0.159264 0.717905 0.051 Uiso 1 1 calc R U . . .
H16C H 0.335315 -0.201140 0.647714 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4882(5) -0.1947(8) 0.4937(5) 0.049(3) Uani 1 1 d . . . . .
H17A H 0.456608 -0.253668 0.484857 0.073 Uiso 1 1 calc R U . . .
H17B H 0.533577 -0.222038 0.497832 0.073 Uiso 1 1 calc R U . . .
H17C H 0.479452 -0.143619 0.457639 0.073 Uiso 1 1 calc R U . . .
C18 C 0.5806(3) 0.0511(7) 0.6740(4) 0.0320(18) Uani 1 1 d . . . . .
H18A H 0.573516 0.122907 0.655962 0.048 Uiso 1 1 calc R U . . .
H18B H 0.621548 0.021705 0.663325 0.048 Uiso 1 1 calc R U . . .
H18C H 0.584310 0.053760 0.721529 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6145(4) -0.1538(7) 0.9052(4) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.598841 -0.117794 0.941762 0.043 Uiso 1 1 calc R U . . .
H19B H 0.624898 -0.228333 0.918354 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6765(4) -0.1003(8) 0.8935(5) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.694523 -0.139361 0.860025 0.074 Uiso 1 1 calc R U . . .
H20B H 0.709441 -0.099337 0.934218 0.074 Uiso 1 1 calc R U . . .
H20C H 0.666257 -0.027365 0.878709 0.074 Uiso 1 1 calc R U . . .
C21 C 0.4783(4) -0.2202(7) 0.8535(5) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.444151 -0.225349 0.813195 0.049 Uiso 1 1 calc R U . . .
H21B H 0.491238 -0.293278 0.868057 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4481(5) -0.1646(8) 0.9065(6) 0.061(3) Uani 1 1 d . . . . .
H22A H 0.479533 -0.167540 0.948144 0.092 Uiso 1 1 calc R U . . .
H22B H 0.406769 -0.200484 0.911173 0.092 Uiso 1 1 calc R U . . .
H22C H 0.438610 -0.090367 0.894177 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5769(5) -0.2220(7) 0.7706(5) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.539090 -0.228432 0.733515 0.043 Uiso 1 1 calc R U . . .
H23B H 0.611579 -0.179040 0.755459 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6054(5) -0.3349(7) 0.7885(5) 0.044(2) Uani 1 1 d . . . . .
H24A H 0.644909 -0.329421 0.822990 0.066 Uiso 1 1 calc R U . . .
H24B H 0.617426 -0.368149 0.749790 0.066 Uiso 1 1 calc R U . . .
H24C H 0.571770 -0.378286 0.803992 0.066 Uiso 1 1 calc R U . . .
C25 C -0.0439(4) 0.4224(6) 0.7158(4) 0.029(2) Uani 1 1 d . . . . .
C26 C -0.0782(4) 0.3195(6) 0.6177(5) 0.036(2) Uani 1 1 d . . . . .
H26 H -0.103189 0.314111 0.574557 0.043 Uiso 1 1 calc R U . . .
C27 C -0.0418(5) 0.2328(7) 0.6482(5) 0.043(2) Uani 1 1 d . . . . .
H27 H -0.039245 0.169288 0.624216 0.052 Uiso 1 1 calc R U . . .
C28 C -0.0100(5) 0.2386(7) 0.7121(5) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.012122 0.177996 0.732785 0.051 Uiso 1 1 calc R U . . .
C29 C -0.0101(4) 0.3340(7) 0.7470(4) 0.033(2) Uani 1 1 d . . . . .
C30 C 0.0262(5) 0.3434(7) 0.8167(5) 0.043(2) Uani 1 1 d . . . . .
H30A H 0.072522 0.366676 0.817505 0.051 Uiso 1 1 calc R U . . .
H30B H 0.027401 0.273567 0.838631 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0338(6) 0.4531(8) 0.9140(5) 0.057(3) Uani 1 1 d . . . . .
H31A H 0.010225 0.502980 0.937617 0.085 Uiso 1 1 calc R U . . .
H31B H 0.074320 0.486822 0.905010 0.085 Uiso 1 1 calc R U . . .
H31C H 0.045680 0.389416 0.940578 0.085 Uiso 1 1 calc R U . . .
C32 C -0.0723(5) 0.3760(8) 0.8622(5) 0.053(3) Uani 1 1 d . . . . .
H32A H -0.062895 0.316026 0.892510 0.080 Uiso 1 1 calc R U . . .
H32B H -0.097638 0.350989 0.820372 0.080 Uiso 1 1 calc R U . . .
H32C H -0.098255 0.429469 0.880661 0.080 Uiso 1 1 calc R U . . .
C33 C 0.0615(4) 0.6146(6) 0.7880(4) 0.0253(18) Uani 1 1 d . . . . .
C34 C 0.1090(4) 0.5844(6) 0.7498(4) 0.0280(19) Uani 1 1 d . . . . .
C35 C 0.1718(4) 0.6310(6) 0.7614(4) 0.030(2) Uani 1 1 d . . . . .
H35 H 0.202972 0.610425 0.735196 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1903(4) 0.7060(6) 0.8098(4) 0.030(2) Uani 1 1 d . . . . .
C37 C 0.1439(4) 0.7362(6) 0.8465(4) 0.0287(19) Uani 1 1 d . . . . .
H37 H 0.155699 0.788477 0.879485 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0806(4) 0.6930(6) 0.8368(4) 0.0244(18) Uani 1 1 d . . . . .
C39 C -0.0761(4) 0.4141(7) 0.6533(4) 0.034(2) Uani 1 1 d . . . . .
H39 H -0.098202 0.474864 0.632716 0.041 Uiso 1 1 calc R U . . .
C40 C 0.0930(4) 0.5094(7) 0.6927(4) 0.038(2) Uani 1 1 d . . . . .
H40A H 0.126216 0.517231 0.664723 0.057 Uiso 1 1 calc R U . . .
H40B H 0.048874 0.525917 0.667449 0.057 Uiso 1 1 calc R U . . .
H40C H 0.093514 0.436171 0.708724 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2594(4) 0.7541(7) 0.8194(5) 0.044(2) Uani 1 1 d . . . . .
H41A H 0.292288 0.700679 0.838029 0.066 Uiso 1 1 calc R U . . .
H41B H 0.261997 0.814845 0.849194 0.066 Uiso 1 1 calc R U . . .
H41C H 0.268573 0.777943 0.777178 0.066 Uiso 1 1 calc R U . . .
C42 C 0.0342(4) 0.7354(7) 0.8784(4) 0.037(2) Uani 1 1 d . . . . .
H42A H 0.057555 0.787470 0.909328 0.056 Uiso 1 1 calc R U . . .
H42B H 0.018398 0.676905 0.902512 0.056 Uiso 1 1 calc R U . . .
H42C H -0.003819 0.769584 0.850485 0.056 Uiso 1 1 calc R U . . .
C43 C -0.1367(5) 0.7657(7) 0.5906(5) 0.047(3) Uani 1 1 d . . . . .
H43A H -0.174101 0.778909 0.613533 0.056 Uiso 1 1 calc R U . . .
H43B H -0.133062 0.828339 0.562757 0.056 Uiso 1 1 calc R U . . .
C44 C -0.1534(4) 0.6724(7) 0.5477(5) 0.044(3) Uani 1 1 d . . . . .
H44A H -0.118161 0.660797 0.522423 0.067 Uiso 1 1 calc R U . . .
H44B H -0.195562 0.685011 0.517741 0.067 Uiso 1 1 calc R U . . .
H44C H -0.157459 0.609579 0.574367 0.067 Uiso 1 1 calc R U . . .
C45 C -0.0654(5) 0.8541(6) 0.7113(4) 0.044(3) Uani 1 1 d . . . . .
H45A H -0.103103 0.837736 0.733328 0.053 Uiso 1 1 calc R U . . .
H45B H -0.024156 0.850102 0.744610 0.053 Uiso 1 1 calc R U . . .
C46 C -0.0734(6) 0.9663(7) 0.6850(5) 0.061(3) Uani 1 1 d . . . . .
H46A H -0.035806 0.983862 0.663920 0.092 Uiso 1 1 calc R U . . .
H46B H -0.074674 1.015849 0.720940 0.092 Uiso 1 1 calc R U . . .
H46C H -0.114837 0.971660 0.652918 0.092 Uiso 1 1 calc R U . . .
C47 C 0.0057(5) 0.7809(9) 0.6080(7) 0.080(4) Uani 1 1 d . U . . .
H47A H 0.011118 0.718127 0.580836 0.097 Uiso 1 1 calc R U . . .
H47B H -0.006169 0.841919 0.578123 0.097 Uiso 1 1 calc R U . . .
C48 C 0.0662(7) 0.8022(13) 0.6486(8) 0.122(6) Uani 1 1 d . U . . .
H48A H 0.069231 0.878203 0.658719 0.182 Uiso 1 1 calc R U . . .
H48B H 0.102543 0.781752 0.626570 0.182 Uiso 1 1 calc R U . . .
H48C H 0.069348 0.761564 0.689198 0.182 Uiso 1 1 calc R U . . .
C49 C 0.2596(4) 0.6635(6) 0.4958(4) 0.0218(18) Uani 1 1 d . . . . .
C50 C 0.2270(4) 0.7361(6) 0.5308(4) 0.0239(18) Uani 1 1 d . . . . .
H50 H 0.203732 0.710332 0.562989 0.029 Uiso 1 1 calc R U . . .
C51 C 0.2286(4) 0.8448(7) 0.5190(4) 0.032(2) Uani 1 1 d . . . . .
C52 C 0.2611(4) 0.8861(6) 0.4734(5) 0.036(2) Uani 1 1 d . . . . .
H52 H 0.261357 0.960303 0.465158 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2934(4) 0.8162(7) 0.4399(4) 0.032(2) Uani 1 1 d . . . . .
C54 C 0.2933(4) 0.7070(6) 0.4510(4) 0.0242(19) Uani 1 1 d . . . . .
H54 H 0.316985 0.661680 0.427031 0.029 Uiso 1 1 calc R U . . .
C55 C 0.2807(4) 0.4586(6) 0.4591(4) 0.0231(18) Uani 1 1 d . . . . .
C56 C 0.2592(4) 0.4762(6) 0.3931(4) 0.0276(19) Uani 1 1 d . . . . .
H56 H 0.237364 0.540952 0.379083 0.033 Uiso 1 1 calc R U . . .
C57 C 0.2690(4) 0.4004(7) 0.3462(4) 0.033(2) Uani 1 1 d . . . . .
C58 C 0.2973(4) 0.3020(7) 0.3643(5) 0.035(2) Uani 1 1 d . . . . .
H58 H 0.302675 0.249871 0.332777 0.042 Uiso 1 1 calc R U . . .
C59 C 0.3171(4) 0.2837(6) 0.4302(5) 0.031(2) Uani 1 1 d . . . . .
C60 C 0.3111(4) 0.3589(7) 0.4760(4) 0.029(2) Uani 1 1 d . . . . .
H60 H 0.327872 0.343758 0.520725 0.035 Uiso 1 1 calc R U . . .
C61 C 0.1942(4) 0.4895(6) 0.5329(4) 0.0233(18) Uani 1 1 d . . . . .
C62 C 0.1324(3) 0.5313(6) 0.5069(4) 0.0250(17) Uani 1 1 d . . . . .
H62 H 0.129328 0.594932 0.481976 0.030 Uiso 1 1 calc R U . . .
C63 C 0.0752(4) 0.4813(7) 0.5169(4) 0.029(2) Uani 1 1 d . . . . .
C64 C 0.0756(4) 0.3899(6) 0.5528(4) 0.030(2) Uani 1 1 d . . . . .
H64 H 0.035679 0.357861 0.560116 0.036 Uiso 1 1 calc R U . . .
C65 C 0.1367(4) 0.3473(6) 0.5777(4) 0.0256(18) Uani 1 1 d . . . . .
C66 C 0.1953(4) 0.3952(6) 0.5686(4) 0.0221(18) Uani 1 1 d . . . . .
H66 H 0.236687 0.363580 0.586815 0.027 Uiso 1 1 calc R U . . .
C67 C 0.3243(3) 0.5352(5) 0.5806(4) 0.0209(16) Uani 1 1 d . . . . .
C68 C 0.3151(3) 0.5308(5) 0.6457(4) 0.0218(17) Uani 1 1 d . . . . .
H68 H 0.271555 0.520670 0.654130 0.026 Uiso 1 1 calc R U . . .
C69 C 0.3670(3) 0.5405(6) 0.6976(3) 0.0234(16) Uani 1 1 d . . . . .
C70 C 0.4325(3) 0.5561(6) 0.6884(4) 0.0251(17) Uani 1 1 d . . . . .
H70 H 0.468428 0.562438 0.724224 0.030 Uiso 1 1 calc R U . . .
C71 C 0.4420(3) 0.5618(6) 0.6243(4) 0.0262(17) Uani 1 1 d . . . . .
C72 C 0.3905(3) 0.5497(6) 0.5728(4) 0.0256(16) Uani 1 1 d . . . . .
H72 H 0.399863 0.551109 0.529807 0.031 Uiso 1 1 calc R U . . .
C73 C 0.3192(3) 1.0397(6) -0.0028(3) 0.0228(16) Uani 1 1 d . . . . .
C74 C 0.3317(4) 1.1224(6) -0.0436(4) 0.0267(19) Uani 1 1 d . . . . .
H74 H 0.295661 1.153616 -0.072811 0.032 Uiso 1 1 calc R U . . .
C75 C 0.3947(4) 1.1594(6) -0.0422(4) 0.030(2) Uani 1 1 d . . . . .
C76 C 0.4489(4) 1.1205(6) -0.0010(4) 0.032(2) Uani 1 1 d . . . . .
H76 H 0.492388 1.146504 -0.001454 0.038 Uiso 1 1 calc R U . . .
C77 C 0.4374(4) 1.0417(6) 0.0411(4) 0.0301(18) Uani 1 1 d . . . . .
C78 C 0.3745(4) 1.0020(6) 0.0410(4) 0.029(2) Uani 1 1 d . . . . .
H78 H 0.368679 0.948114 0.071369 0.035 Uiso 1 1 calc R U . . .
C79 C 0.2442(3) 0.8615(6) 0.0063(3) 0.0201(17) Uani 1 1 d . . . . .
C80 C 0.2957(4) 0.7958(6) -0.0071(4) 0.0288(19) Uani 1 1 d . . . . .
H80 H 0.335071 0.826302 -0.016820 0.035 Uiso 1 1 calc R U . . .
C81 C 0.2885(4) 0.6862(6) -0.0059(4) 0.029(2) Uani 1 1 d . . . . .
C82 C 0.2327(4) 0.6364(6) 0.0085(4) 0.029(2) Uani 1 1 d . . . . .
H82 H 0.229088 0.561224 0.009359 0.035 Uiso 1 1 calc R U . . .
C83 C 0.1831(4) 0.7011(6) 0.0216(4) 0.029(2) Uani 1 1 d . . . . .
C84 C 0.1880(4) 0.8108(6) 0.0202(4) 0.0253(19) Uani 1 1 d . . . . .
H84 H 0.152065 0.852565 0.029046 0.030 Uiso 1 1 calc R U . . .
C85 C 0.2217(3) 1.0534(6) 0.0595(3) 0.0200(15) Uani 1 1 d . . . . .
C86 C 0.1940(4) 1.1551(6) 0.0526(4) 0.0268(19) Uani 1 1 d . . . . .
H86 H 0.184935 1.186881 0.010508 0.032 Uiso 1 1 calc R U . . .
C87 C 0.1796(4) 1.2099(6) 0.1045(4) 0.0278(19) Uani 1 1 d . . . . .
C88 C 0.1940(4) 1.1711(6) 0.1672(4) 0.032(2) Uani 1 1 d . . . . .
H88 H 0.185632 1.211378 0.203409 0.038 Uiso 1 1 calc R U . . .
C89 C 0.2213(4) 1.0698(7) 0.1751(4) 0.0290(19) Uani 1 1 d . . . . .
C90 C 0.2344(4) 1.0134(6) 0.1222(4) 0.0254(19) Uani 1 1 d . . . . .
H90 H 0.252911 0.944251 0.129278 0.031 Uiso 1 1 calc R U . . .
C91 C 0.1925(4) 1.0127(5) -0.0713(4) 0.0219(17) Uani 1 1 d . . . . .
C92 C 0.2124(4) 1.0077(5) -0.1321(4) 0.0249(18) Uani 1 1 d . . . . .
H92 H 0.258336 1.000529 -0.133311 0.030 Uiso 1 1 calc R U . . .
C93 C 0.1681(4) 1.0128(6) -0.1894(4) 0.0275(19) Uani 1 1 d . . . . .
C94 C 0.1010(4) 1.0212(6) -0.1911(4) 0.0292(19) Uani 1 1 d . . . . .
H94 H 0.070258 1.023753 -0.231223 0.035 Uiso 1 1 calc R U . . .
C95 C 0.0803(4) 1.0258(6) -0.1321(4) 0.030(2) Uani 1 1 d . . . . .
C96 C 0.1245(4) 1.0224(6) -0.0736(4) 0.0266(19) Uani 1 1 d . . . . .
H96 H 0.108105 1.026789 -0.033899 0.032 Uiso 1 1 calc R U . . .
C97 C 0.2372(6) 0.4049(8) 0.8618(5) 0.058(3) Uani 1 1 d . . . . .
H97A H 0.286382 0.406538 0.871412 0.070 Uiso 1 1 calc R U . . .
H97B H 0.221385 0.478153 0.850839 0.070 Uiso 1 1 calc R U . . .
C98 C 0.2578(5) 0.7079(9) 0.2542(5) 0.053(3) Uani 1 1 d . . . . .
H98A H 0.282665 0.775709 0.258535 0.064 Uiso 1 1 calc R U . . .
H98B H 0.286759 0.652870 0.278698 0.064 Uiso 1 1 calc R U . . .
B1 B 0.2443(4) 0.9925(6) -0.0027(4) 0.022(2) Uani 1 1 d . . . . .
B2 B 0.2646(4) 0.5370(7) 0.5174(4) 0.0208(19) Uani 1 1 d . . . . .
Cl1 Cl 0.35406(10) 0.52993(19) 0.77729(10) 0.0398(5) Uani 1 1 d . . . . .
Cl2 Cl 0.52223(10) 0.58145(18) 0.61135(12) 0.0416(6) Uani 1 1 d . . . . .
Cl3 Cl 0.34873(12) 0.15845(17) 0.45409(14) 0.0487(7) Uani 1 1 d . . . . .
Cl4 Cl 0.24192(15) 0.4271(2) 0.26400(12) 0.0521(7) Uani 1 1 d . . . . .
Cl5 Cl 0.18827(13) 0.93143(18) 0.56343(14) 0.0509(7) Uani 1 1 d . . . . .
Cl6 Cl 0.33670(13) 0.86616(19) 0.38140(13) 0.0480(6) Uani 1 1 d . . . . .
Cl7 Cl -0.00225(10) 0.5373(2) 0.48336(11) 0.0459(6) Uani 1 1 d . . . . .
Cl8 Cl 0.14201(11) 0.23138(17) 0.62463(11) 0.0396(6) Uani 1 1 d . . . . .
Cl9 Cl 0.14327(12) 1.33636(16) 0.09245(12) 0.0427(6) Uani 1 1 d . . . . .
Cl10 Cl 0.23950(12) 1.01703(18) 0.25353(10) 0.0453(6) Uani 1 1 d . . . . .
Cl11 Cl 0.11134(11) 0.64147(16) 0.03803(12) 0.0413(6) Uani 1 1 d . . . . .
Cl12 Cl 0.35314(12) 0.60665(17) -0.02331(14) 0.0503(7) Uani 1 1 d . . . . .
Cl13 Cl 0.50418(11) 0.99216(18) 0.09722(15) 0.0556(7) Uani 1 1 d . . . . .
Cl14 Cl 0.40615(14) 1.2655(2) -0.09383(13) 0.0601(8) Uani 1 1 d . . . . .
Cl15 Cl 0.19572(13) 1.0076(2) -0.26373(11) 0.0487(6) Uani 1 1 d . . . . .
Cl16 Cl -0.00479(10) 1.0375(2) -0.13198(11) 0.0462(6) Uani 1 1 d . . . . .
Cl17 Cl 0.23864(19) 0.6724(3) 0.17236(15) 0.0931(12) Uani 1 1 d . . . . .
Cl18 Cl 0.18579(14) 0.7222(2) 0.28829(15) 0.0649(8) Uani 1 1 d . . . . .
Cl19 Cl 0.21096(15) 0.3233(3) 0.79443(15) 0.0747(9) Uani 1 1 d . . . . .
Cl20 Cl 0.20886(15) 0.3636(2) 0.93056(13) 0.0587(7) Uani 1 1 d . . . . .
N1 N 0.3848(3) 0.1739(5) 0.6851(3) 0.0290(17) Uani 1 1 d . . . . .
N2 N -0.0092(4) 0.4234(5) 0.8519(3) 0.0324(17) Uani 1 1 d . . . . .
O1 O 0.5320(3) -0.0384(4) 0.8157(3) 0.0283(13) Uani 1 1 d . . . . .
O2 O -0.0549(3) 0.6457(4) 0.6792(3) 0.0378(16) Uani 1 1 d . . . . .
Sb2 Sb -0.04014(3) 0.56289(4) 0.77438(3) 0.02855(14) Uani 1 1 d . . . . .
Sb1 Sb 0.44471(2) 0.04398(4) 0.75793(2) 0.02519(13) Uani 1 1 d . . . . .
P1 P 0.54946(10) -0.15247(16) 0.83522(11) 0.0252(5) Uani 1 1 d . . . . .
P2 P -0.06210(12) 0.75615(18) 0.65035(12) 0.0332(6) 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
C1 C6 1.381(11) . ?
C1 C2 1.384(11) . ?
C1 Sb1 2.134(8) . ?
C2 C3 1.391(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.510(12) . ?
C7 N1 1.482(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.467(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.470(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.392(11) . ?
C10 C11 1.419(11) . ?
C10 Sb1 2.166(8) . ?
C11 C12 1.390(12) . ?
C11 C16 1.527(12) . ?
C12 C13 1.379(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(12) . ?
C13 C17 1.492(13) . ?
C14 C15 1.400(11) . ?
C14 H14 0.9500 . ?
C15 C18 1.499(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.499(12) . ?
C19 P1 1.783(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.532(13) . ?
C21 P1 1.791(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.556(11) . ?
C23 P1 1.784(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C39 1.349(11) . ?
C25 C29 1.406(11) . ?
C25 Sb2 2.143(8) . ?
C26 C39 1.401(12) . ?
C26 C27 1.405(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.507(12) . ?
C30 N2 1.510(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N2 1.472(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N2 1.475(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.419(11) . ?
C33 C34 1.420(10) . ?
C33 Sb2 2.150(8) . ?
C34 C35 1.395(11) . ?
C34 C40 1.507(10) . ?
C35 C36 1.382(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(11) . ?
C36 C41 1.520(11) . ?
C37 C38 1.387(11) . ?
C37 H37 0.9500 . ?
C38 C42 1.499(10) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.477(12) . ?
C43 P2 1.787(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.513(12) . ?
C45 P2 1.782(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.391(16) . ?
C47 P2 1.807(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.374(10) . ?
C49 C50 1.412(10) . ?
C49 B2 1.655(11) . ?
C50 C51 1.392(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(12) . ?
C51 Cl5 1.736(8) . ?
C52 C53 1.369(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(11) . ?
C53 Cl6 1.752(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(11) . ?
C55 C60 1.417(11) . ?
C55 B2 1.646(11) . ?
C56 C57 1.407(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(12) . ?
C57 Cl4 1.732(9) . ?
C58 C59 1.376(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.366(11) . ?
C59 Cl3 1.743(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(10) . ?
C61 C66 1.399(10) . ?
C61 B2 1.648(11) . ?
C62 C63 1.380(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.372(11) . ?
C63 Cl7 1.758(8) . ?
C64 C65 1.373(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(10) . ?
C65 Cl8 1.749(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.406(10) . ?
C67 C72 1.409(9) . ?
C67 B2 1.622(11) . ?
C68 C69 1.373(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.404(9) . ?
C69 Cl1 1.735(7) . ?
C70 C71 1.386(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.366(10) . ?
C71 Cl2 1.734(7) . ?
C72 H72 0.9500 . ?
C73 C78 1.398(10) . ?
C73 C74 1.398(10) . ?
C73 B1 1.645(11) . ?
C74 C75 1.368(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.362(12) . ?
C75 Cl14 1.759(8) . ?
C76 C77 1.375(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.382(10) . ?
C77 Cl13 1.742(8) . ?
C78 H78 0.9500 . ?
C79 C84 1.395(10) . ?
C79 C80 1.409(10) . ?
C79 B1 1.661(11) . ?
C80 C81 1.389(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.386(11) . ?
C81 Cl12 1.751(8) . ?
C82 C83 1.369(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.386(10) . ?
C83 Cl11 1.741(8) . ?
C84 H84 0.9500 . ?
C85 C90 1.380(10) . ?
C85 C86 1.398(10) . ?
C85 B1 1.645(11) . ?
C86 C87 1.361(11) . ?
C86 H86 0.9500 . ?
C87 C88 1.375(11) . ?
C87 Cl9 1.756(8) . ?
C88 C89 1.390(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.378(10) . ?
C89 Cl10 1.740(8) . ?
C90 H90 0.9500 . ?
C91 C96 1.392(10) . ?
C91 C92 1.404(10) . ?
C91 B1 1.634(12) . ?
C92 C93 1.360(11) . ?
C92 H92 0.9500 . ?
C93 C94 1.373(11) . ?
C93 Cl15 1.746(8) . ?
C94 C95 1.374(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.376(11) . ?
C95 Cl16 1.751(8) . ?
C96 H96 0.9500 . ?
C97 Cl20 1.725(10) . ?
C97 Cl19 1.742(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 Cl17 1.736(10) . ?
C98 Cl18 1.763(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
N1 Sb1 2.407(6) . ?
N2 Sb2 2.391(7) . ?
O1 P1 1.517(5) . ?
O1 Sb1 2.220(5) . ?
O2 P2 1.512(6) . ?
O2 Sb2 2.211(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.9(8) . . ?
C6 C1 Sb1 116.3(6) . . ?
C2 C1 Sb1 123.8(6) . . ?
C1 C2 C3 120.8(9) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 118.6(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 121.4(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.6(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.8(8) . . ?
C1 C6 C7 119.4(8) . . ?
C5 C6 C7 121.8(8) . . ?
N1 C7 C6 110.0(7) . . ?
N1 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.6(8) . . ?
C15 C10 Sb1 125.4(6) . . ?
C11 C10 Sb1 115.0(6) . . ?
C12 C11 C10 118.4(8) . . ?
C12 C11 C16 117.9(8) . . ?
C10 C11 C16 123.7(8) . . ?
C13 C12 C11 123.5(8) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C12 C13 C14 116.4(8) . . ?
C12 C13 C17 122.4(8) . . ?
C14 C13 C17 121.1(8) . . ?
C13 C14 C15 123.0(8) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C10 C15 C14 118.8(8) . . ?
C10 C15 C18 125.2(7) . . ?
C14 C15 C18 116.0(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 113.0(6) . . ?
C20 C19 H19A 109.0 . . ?
P1 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
P1 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 113.0(7) . . ?
C22 C21 H21A 109.0 . . ?
P1 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
P1 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 115.1(7) . . ?
C24 C23 H23A 108.5 . . ?
P1 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
P1 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C39 C25 C29 119.7(8) . . ?
C39 C25 Sb2 124.9(6) . . ?
C29 C25 Sb2 115.4(6) . . ?
C39 C26 C27 117.4(8) . . ?
C39 C26 H26 121.3 . . ?
C27 C26 H26 121.3 . . ?
C28 C27 C26 120.9(8) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.2(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C25 119.0(8) . . ?
C28 C29 C30 121.2(8) . . ?
C25 C29 C30 119.7(8) . . ?
C29 C30 N2 108.9(7) . . ?
C29 C30 H30A 109.9 . . ?
N2 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
N2 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.5(7) . . ?
C38 C33 Sb2 115.9(6) . . ?
C34 C33 Sb2 126.4(6) . . ?
C35 C34 C33 119.8(7) . . ?
C35 C34 C40 117.3(7) . . ?
C33 C34 C40 122.7(7) . . ?
C36 C35 C34 122.2(8) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C37 C36 C35 118.0(8) . . ?
C37 C36 C41 122.6(8) . . ?
C35 C36 C41 119.4(8) . . ?
C36 C37 C38 122.3(8) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C33 120.2(7) . . ?
C37 C38 C42 117.0(7) . . ?
C33 C38 C42 122.8(7) . . ?
C25 C39 C26 122.6(8) . . ?
C25 C39 H39 118.7 . . ?
C26 C39 H39 118.7 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 P2 116.1(6) . . ?
C44 C43 H43A 108.3 . . ?
P2 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
P2 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 P2 113.8(7) . . ?
C46 C45 H45A 108.8 . . ?
P2 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
P2 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 P2 114.5(12) . . ?
C48 C47 H47A 108.6 . . ?
P2 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
P2 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 116.0(7) . . ?
C54 C49 B2 123.8(7) . . ?
C50 C49 B2 119.6(7) . . ?
C51 C50 C49 121.2(7) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 C50 121.9(8) . . ?
C52 C51 Cl5 118.4(6) . . ?
C50 C51 Cl5 119.7(7) . . ?
C51 C52 C53 117.2(8) . . ?
C51 C52 H52 121.4 . . ?
C53 C52 H52 121.4 . . ?
C52 C53 C54 122.2(8) . . ?
C52 C53 Cl6 118.6(7) . . ?
C54 C53 Cl6 119.1(7) . . ?
C49 C54 C53 121.5(8) . . ?
C49 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C56 C55 C60 115.7(7) . . ?
C56 C55 B2 124.6(7) . . ?
C60 C55 B2 119.2(7) . . ?
C55 C56 C57 121.5(8) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C58 C57 C56 121.5(8) . . ?
C58 C57 Cl4 118.8(6) . . ?
C56 C57 Cl4 119.7(7) . . ?
C59 C58 C57 116.8(8) . . ?
C59 C58 H58 121.6 . . ?
C57 C58 H58 121.6 . . ?
C60 C59 C58 122.2(8) . . ?
C60 C59 Cl3 120.3(7) . . ?
C58 C59 Cl3 117.4(7) . . ?
C59 C60 C55 122.2(8) . . ?
C59 C60 H60 118.9 . . ?
C55 C60 H60 118.9 . . ?
C62 C61 C66 117.0(7) . . ?
C62 C61 B2 123.7(7) . . ?
C66 C61 B2 118.9(7) . . ?
C63 C62 C61 120.5(7) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 123.1(8) . . ?
C64 C63 Cl7 117.8(6) . . ?
C62 C63 Cl7 119.1(6) . . ?
C63 C64 C65 116.5(7) . . ?
C63 C64 H64 121.7 . . ?
C65 C64 H64 121.7 . . ?
C64 C65 C66 122.0(7) . . ?
C64 C65 Cl8 119.6(6) . . ?
C66 C65 Cl8 118.3(6) . . ?
C65 C66 C61 120.9(7) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C68 C67 C72 114.9(7) . . ?
C68 C67 B2 124.5(6) . . ?
C72 C67 B2 120.2(6) . . ?
C69 C68 C67 122.2(7) . . ?
C69 C68 H68 118.9 . . ?
C67 C68 H68 118.9 . . ?
C68 C69 C70 121.6(7) . . ?
C68 C69 Cl1 120.8(6) . . ?
C70 C69 Cl1 117.5(5) . . ?
C71 C70 C69 116.6(6) . . ?
C71 C70 H70 121.7 . . ?
C69 C70 H70 121.7 . . ?
C72 C71 C70 121.7(7) . . ?
C72 C71 Cl2 120.6(6) . . ?
C70 C71 Cl2 117.7(6) . . ?
C71 C72 C67 122.9(7) . . ?
C71 C72 H72 118.6 . . ?
C67 C72 H72 118.6 . . ?
C78 C73 C74 115.6(7) . . ?
C78 C73 B1 121.3(7) . . ?
C74 C73 B1 123.1(7) . . ?
C75 C74 C73 121.3(8) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C76 C75 C74 123.3(8) . . ?
C76 C75 Cl14 118.1(6) . . ?
C74 C75 Cl14 118.6(7) . . ?
C75 C76 C77 116.3(7) . . ?
C75 C76 H76 121.9 . . ?
C77 C76 H76 121.9 . . ?
C76 C77 C78 122.2(7) . . ?
C76 C77 Cl13 118.7(6) . . ?
C78 C77 Cl13 119.1(7) . . ?
C77 C78 C73 121.3(8) . . ?
C77 C78 H78 119.3 . . ?
C73 C78 H78 119.3 . . ?
C84 C79 C80 116.8(7) . . ?
C84 C79 B1 119.8(6) . . ?
C80 C79 B1 123.0(7) . . ?
C81 C80 C79 119.7(7) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 C80 123.2(7) . . ?
C82 C81 Cl12 118.2(6) . . ?
C80 C81 Cl12 118.6(6) . . ?
C83 C82 C81 116.6(7) . . ?
C83 C82 H82 121.7 . . ?
C81 C82 H82 121.7 . . ?
C82 C83 C84 122.0(7) . . ?
C82 C83 Cl11 117.9(6) . . ?
C84 C83 Cl11 120.0(6) . . ?
C83 C84 C79 121.8(7) . . ?
C83 C84 H84 119.1 . . ?
C79 C84 H84 119.1 . . ?
C90 C85 C86 115.7(7) . . ?
C90 C85 B1 123.0(7) . . ?
C86 C85 B1 121.0(7) . . ?
C87 C86 C85 121.8(8) . . ?
C87 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C86 C87 C88 122.4(7) . . ?
C86 C87 Cl9 119.7(7) . . ?
C88 C87 Cl9 117.9(6) . . ?
C87 C88 C89 116.6(8) . . ?
C87 C88 H88 121.7 . . ?
C89 C88 H88 121.7 . . ?
C90 C89 C88 120.9(7) . . ?
C90 C89 Cl10 120.9(6) . . ?
C88 C89 Cl10 118.2(7) . . ?
C89 C90 C85 122.5(7) . . ?
C89 C90 H90 118.7 . . ?
C85 C90 H90 118.7 . . ?
C96 C91 C92 115.5(7) . . ?
C96 C91 B1 121.9(7) . . ?
C92 C91 B1 122.1(7) . . ?
C93 C92 C91 122.1(8) . . ?
C93 C92 H92 118.9 . . ?
C91 C92 H92 118.9 . . ?
C92 C93 C94 121.8(8) . . ?
C92 C93 Cl15 120.2(6) . . ?
C94 C93 Cl15 118.0(6) . . ?
C93 C94 C95 117.1(8) . . ?
C93 C94 H94 121.4 . . ?
C95 C94 H94 121.4 . . ?
C94 C95 C96 122.0(8) . . ?
C94 C95 Cl16 118.6(6) . . ?
C96 C95 Cl16 119.5(7) . . ?
C95 C96 C91 121.5(7) . . ?
C95 C96 H96 119.3 . . ?
C91 C96 H96 119.3 . . ?
Cl20 C97 Cl19 112.9(6) . . ?
Cl20 C97 H97A 109.0 . . ?
Cl19 C97 H97A 109.0 . . ?
Cl20 C97 H97B 109.0 . . ?
Cl19 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
Cl17 C98 Cl18 111.7(6) . . ?
Cl17 C98 H98A 109.3 . . ?
Cl18 C98 H98A 109.3 . . ?
Cl17 C98 H98B 109.3 . . ?
Cl18 C98 H98B 109.3 . . ?
H98A C98 H98B 107.9 . . ?
C91 B1 C85 112.6(6) . . ?
C91 B1 C73 113.4(6) . . ?
C85 B1 C73 103.4(6) . . ?
C91 B1 C79 103.8(6) . . ?
C85 B1 C79 111.6(6) . . ?
C73 B1 C79 112.3(6) . . ?
C67 B2 C55 111.4(6) . . ?
C67 B2 C61 113.1(6) . . ?
C55 B2 C61 103.3(6) . . ?
C67 B2 C49 103.5(6) . . ?
C55 B2 C49 112.8(6) . . ?
C61 B2 C49 113.0(6) . . ?
C8 N1 C9 109.9(7) . . ?
C8 N1 C7 110.8(7) . . ?
C9 N1 C7 110.3(7) . . ?
C8 N1 Sb1 105.5(5) . . ?
C9 N1 Sb1 115.7(5) . . ?
C7 N1 Sb1 104.4(5) . . ?
C31 N2 C32 111.9(7) . . ?
C31 N2 C30 109.4(7) . . ?
C32 N2 C30 108.4(7) . . ?
C31 N2 Sb2 116.5(5) . . ?
C32 N2 Sb2 105.5(5) . . ?
C30 N2 Sb2 104.6(5) . . ?
P1 O1 Sb1 135.5(3) . . ?
P2 O2 Sb2 141.1(4) . . ?
C25 Sb2 C33 104.9(3) . . ?
C25 Sb2 O2 84.0(3) . . ?
C33 Sb2 O2 86.7(3) . . ?
C25 Sb2 N2 75.8(3) . . ?
C33 Sb2 N2 90.3(3) . . ?
O2 Sb2 N2 158.0(2) . . ?
C1 Sb1 C10 103.6(3) . . ?
C1 Sb1 O1 84.7(2) . . ?
C10 Sb1 O1 87.6(2) . . ?
C1 Sb1 N1 75.3(3) . . ?
C10 Sb1 N1 87.5(2) . . ?
O1 Sb1 N1 157.7(2) . . ?
O1 P1 C19 109.3(4) . . ?
O1 P1 C23 110.8(4) . . ?
C19 P1 C23 108.7(4) . . ?
O1 P1 C21 110.3(4) . . ?
C19 P1 C21 109.6(4) . . ?
C23 P1 C21 108.1(5) . . ?
O2 P2 C45 111.5(4) . . ?
O2 P2 C43 110.3(4) . . ?
C45 P2 C43 108.0(4) . . ?
O2 P2 C47 109.0(4) . . ?
C45 P2 C47 111.4(6) . . ?
C43 P2 C47 106.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.3(13) . . . . ?
Sb1 C1 C2 C3 177.0(6) . . . . ?
C1 C2 C3 C4 0.7(13) . . . . ?
C2 C3 C4 C5 0.9(14) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C2 C1 C6 C5 2.4(12) . . . . ?
Sb1 C1 C6 C5 -177.1(6) . . . . ?
C2 C1 C6 C7 179.5(8) . . . . ?
Sb1 C1 C6 C7 0.1(10) . . . . ?
C4 C5 C6 C1 -0.8(13) . . . . ?
C4 C5 C6 C7 -177.9(8) . . . . ?
C1 C6 C7 N1 29.8(10) . . . . ?
C5 C6 C7 N1 -153.2(8) . . . . ?
C15 C10 C11 C12 -3.3(11) . . . . ?
Sb1 C10 C11 C12 176.3(6) . . . . ?
C15 C10 C11 C16 176.3(7) . . . . ?
Sb1 C10 C11 C16 -4.1(10) . . . . ?
C10 C11 C12 C13 0.0(12) . . . . ?
C16 C11 C12 C13 -179.6(7) . . . . ?
C11 C12 C13 C14 3.6(12) . . . . ?
C11 C12 C13 C17 -179.1(8) . . . . ?
C12 C13 C14 C15 -4.1(12) . . . . ?
C17 C13 C14 C15 178.5(8) . . . . ?
C11 C10 C15 C14 2.8(11) . . . . ?
Sb1 C10 C15 C14 -176.7(6) . . . . ?
C11 C10 C15 C18 -174.1(7) . . . . ?
Sb1 C10 C15 C18 6.3(11) . . . . ?
C13 C14 C15 C10 1.0(12) . . . . ?
C13 C14 C15 C18 178.2(7) . . . . ?
C39 C26 C27 C28 5.0(13) . . . . ?
C26 C27 C28 C29 -3.8(14) . . . . ?
C27 C28 C29 C25 0.9(13) . . . . ?
C27 C28 C29 C30 -178.1(8) . . . . ?
C39 C25 C29 C28 0.6(13) . . . . ?
Sb2 C25 C29 C28 -179.9(7) . . . . ?
C39 C25 C29 C30 179.6(8) . . . . ?
Sb2 C25 C29 C30 -0.9(10) . . . . ?
C28 C29 C30 N2 -150.1(8) . . . . ?
C25 C29 C30 N2 30.9(11) . . . . ?
C38 C33 C34 C35 0.4(11) . . . . ?
Sb2 C33 C34 C35 175.0(6) . . . . ?
C38 C33 C34 C40 -174.5(7) . . . . ?
Sb2 C33 C34 C40 0.1(11) . . . . ?
C33 C34 C35 C36 0.6(12) . . . . ?
C40 C34 C35 C36 175.8(8) . . . . ?
C34 C35 C36 C37 -1.2(13) . . . . ?
C34 C35 C36 C41 -179.6(8) . . . . ?
C35 C36 C37 C38 0.9(12) . . . . ?
C41 C36 C37 C38 179.1(8) . . . . ?
C36 C37 C38 C33 0.1(12) . . . . ?
C36 C37 C38 C42 -177.9(8) . . . . ?
C34 C33 C38 C37 -0.8(11) . . . . ?
Sb2 C33 C38 C37 -176.0(6) . . . . ?
C34 C33 C38 C42 177.2(7) . . . . ?
Sb2 C33 C38 C42 2.0(10) . . . . ?
C29 C25 C39 C26 0.9(13) . . . . ?
Sb2 C25 C39 C26 -178.6(7) . . . . ?
C27 C26 C39 C25 -3.6(13) . . . . ?
C54 C49 C50 C51 1.2(11) . . . . ?
B2 C49 C50 C51 172.4(7) . . . . ?
C49 C50 C51 C52 0.1(13) . . . . ?
C49 C50 C51 Cl5 -179.7(6) . . . . ?
C50 C51 C52 C53 -1.0(13) . . . . ?
Cl5 C51 C52 C53 178.9(6) . . . . ?
C51 C52 C53 C54 0.4(13) . . . . ?
C51 C52 C53 Cl6 -179.3(6) . . . . ?
C50 C49 C54 C53 -1.7(11) . . . . ?
B2 C49 C54 C53 -172.5(7) . . . . ?
C52 C53 C54 C49 1.0(13) . . . . ?
Cl6 C53 C54 C49 -179.3(6) . . . . ?
C60 C55 C56 C57 -1.8(11) . . . . ?
B2 C55 C56 C57 -173.3(7) . . . . ?
C55 C56 C57 C58 3.7(13) . . . . ?
C55 C56 C57 Cl4 -179.3(6) . . . . ?
C56 C57 C58 C59 -1.9(12) . . . . ?
Cl4 C57 C58 C59 -179.0(6) . . . . ?
C57 C58 C59 C60 -1.7(12) . . . . ?
C57 C58 C59 Cl3 176.8(6) . . . . ?
C58 C59 C60 C55 3.6(13) . . . . ?
Cl3 C59 C60 C55 -174.8(6) . . . . ?
C56 C55 C60 C59 -1.8(12) . . . . ?
B2 C55 C60 C59 170.2(7) . . . . ?
C66 C61 C62 C63 0.5(11) . . . . ?
B2 C61 C62 C63 173.7(7) . . . . ?
C61 C62 C63 C64 0.7(12) . . . . ?
C61 C62 C63 Cl7 179.7(6) . . . . ?
C62 C63 C64 C65 -1.8(12) . . . . ?
Cl7 C63 C64 C65 179.2(6) . . . . ?
C63 C64 C65 C66 1.6(12) . . . . ?
C63 C64 C65 Cl8 179.6(6) . . . . ?
C64 C65 C66 C61 -0.5(12) . . . . ?
Cl8 C65 C66 C61 -178.4(6) . . . . ?
C62 C61 C66 C65 -0.6(11) . . . . ?
B2 C61 C66 C65 -174.2(7) . . . . ?
C72 C67 C68 C69 0.4(10) . . . . ?
B2 C67 C68 C69 -173.0(7) . . . . ?
C67 C68 C69 C70 0.3(12) . . . . ?
C67 C68 C69 Cl1 -177.7(6) . . . . ?
C68 C69 C70 C71 0.4(12) . . . . ?
Cl1 C69 C70 C71 178.5(6) . . . . ?
C69 C70 C71 C72 -1.9(12) . . . . ?
C69 C70 C71 Cl2 179.8(6) . . . . ?
C70 C71 C72 C67 2.7(13) . . . . ?
Cl2 C71 C72 C67 -179.0(6) . . . . ?
C68 C67 C72 C71 -1.8(11) . . . . ?
B2 C67 C72 C71 171.9(7) . . . . ?
C78 C73 C74 C75 3.1(11) . . . . ?
B1 C73 C74 C75 -180.0(7) . . . . ?
C73 C74 C75 C76 -1.1(12) . . . . ?
C73 C74 C75 Cl14 -178.8(6) . . . . ?
C74 C75 C76 C77 -1.2(12) . . . . ?
Cl14 C75 C76 C77 176.5(6) . . . . ?
C75 C76 C77 C78 1.4(12) . . . . ?
C75 C76 C77 Cl13 -177.5(6) . . . . ?
C76 C77 C78 C73 0.7(12) . . . . ?
Cl13 C77 C78 C73 179.6(6) . . . . ?
C74 C73 C78 C77 -2.9(11) . . . . ?
B1 C73 C78 C77 -179.9(7) . . . . ?
C84 C79 C80 C81 0.1(12) . . . . ?
B1 C79 C80 C81 -172.4(8) . . . . ?
C79 C80 C81 C82 -0.6(13) . . . . ?
C79 C80 C81 Cl12 179.5(6) . . . . ?
C80 C81 C82 C83 0.5(13) . . . . ?
Cl12 C81 C82 C83 -179.7(6) . . . . ?
C81 C82 C83 C84 0.2(12) . . . . ?
C81 C82 C83 Cl11 178.5(6) . . . . ?
C82 C83 C84 C79 -0.8(13) . . . . ?
Cl11 C83 C84 C79 -179.0(6) . . . . ?
C80 C79 C84 C83 0.6(12) . . . . ?
B1 C79 C84 C83 173.4(8) . . . . ?
C90 C85 C86 C87 -1.0(11) . . . . ?
B1 C85 C86 C87 -175.0(7) . . . . ?
C85 C86 C87 C88 2.9(12) . . . . ?
C85 C86 C87 Cl9 -178.8(6) . . . . ?
C86 C87 C88 C89 -3.0(12) . . . . ?
Cl9 C87 C88 C89 178.6(6) . . . . ?
C87 C88 C89 C90 1.5(11) . . . . ?
C87 C88 C89 Cl10 -179.4(6) . . . . ?
C88 C89 C90 C85 0.3(11) . . . . ?
Cl10 C89 C90 C85 -178.9(6) . . . . ?
C86 C85 C90 C89 -0.5(10) . . . . ?
B1 C85 C90 C89 173.3(7) . . . . ?
C96 C91 C92 C93 0.5(10) . . . . ?
B1 C91 C92 C93 172.6(7) . . . . ?
C91 C92 C93 C94 -1.2(12) . . . . ?
C91 C92 C93 Cl15 179.3(5) . . . . ?
C92 C93 C94 C95 0.9(11) . . . . ?
Cl15 C93 C94 C95 -179.7(6) . . . . ?
C93 C94 C95 C96 0.1(12) . . . . ?
C93 C94 C95 Cl16 179.5(6) . . . . ?
C94 C95 C96 C91 -0.9(12) . . . . ?
Cl16 C95 C96 C91 179.8(6) . . . . ?
C92 C91 C96 C95 0.5(10) . . . . ?
B1 C91 C96 C95 -171.6(7) . . . . ?
C96 C91 B1 C85 -34.9(9) . . . . ?
C92 C91 B1 C85 153.5(7) . . . . ?
C96 C91 B1 C73 -151.8(7) . . . . ?
C92 C91 B1 C73 36.6(9) . . . . ?
C96 C91 B1 C79 86.0(8) . . . . ?
C92 C91 B1 C79 -85.6(8) . . . . ?
C90 C85 B1 C91 147.6(6) . . . . ?
C86 C85 B1 C91 -38.9(9) . . . . ?
C90 C85 B1 C73 -89.7(8) . . . . ?
C86 C85 B1 C73 83.9(8) . . . . ?
C90 C85 B1 C79 31.3(10) . . . . ?
C86 C85 B1 C79 -155.2(7) . . . . ?
C78 C73 B1 C91 -159.1(7) . . . . ?
C74 C73 B1 C91 24.2(10) . . . . ?
C78 C73 B1 C85 78.7(8) . . . . ?
C74 C73 B1 C85 -98.1(8) . . . . ?
C78 C73 B1 C79 -41.9(10) . . . . ?
C74 C73 B1 C79 141.4(7) . . . . ?
C84 C79 B1 C91 -69.7(9) . . . . ?
C80 C79 B1 C91 102.6(8) . . . . ?
C84 C79 B1 C85 51.8(9) . . . . ?
C80 C79 B1 C85 -135.9(7) . . . . ?
C84 C79 B1 C73 167.4(7) . . . . ?
C80 C79 B1 C73 -20.3(10) . . . . ?
C68 C67 B2 C55 -137.3(7) . . . . ?
C72 C67 B2 C55 49.6(9) . . . . ?
C68 C67 B2 C61 -21.4(10) . . . . ?
C72 C67 B2 C61 165.5(7) . . . . ?
C68 C67 B2 C49 101.2(8) . . . . ?
C72 C67 B2 C49 -71.9(8) . . . . ?
C56 C55 B2 C67 -148.7(7) . . . . ?
C60 C55 B2 C67 40.0(9) . . . . ?
C56 C55 B2 C61 89.6(8) . . . . ?
C60 C55 B2 C61 -81.7(8) . . . . ?
C56 C55 B2 C49 -32.8(10) . . . . ?
C60 C55 B2 C49 155.9(7) . . . . ?
C62 C61 B2 C67 141.8(7) . . . . ?
C66 C61 B2 C67 -45.1(9) . . . . ?
C62 C61 B2 C55 -97.6(8) . . . . ?
C66 C61 B2 C55 75.5(8) . . . . ?
C62 C61 B2 C49 24.6(10) . . . . ?
C66 C61 B2 C49 -162.3(7) . . . . ?
C54 C49 B2 C67 92.0(8) . . . . ?
C50 C49 B2 C67 -78.5(8) . . . . ?
C54 C49 B2 C55 -28.6(10) . . . . ?
C50 C49 B2 C55 160.9(7) . . . . ?
C54 C49 B2 C61 -145.3(7) . . . . ?
C50 C49 B2 C61 44.2(9) . . . . ?
C6 C7 N1 C8 73.8(8) . . . . ?
C6 C7 N1 C9 -164.2(6) . . . . ?
C6 C7 N1 Sb1 -39.3(7) . . . . ?
C29 C30 N2 C31 -166.1(7) . . . . ?
C29 C30 N2 C32 71.7(9) . . . . ?
C29 C30 N2 Sb2 -40.5(7) . . . . ?
Sb1 O1 P1 C19 -158.9(5) . . . . ?
Sb1 O1 P1 C23 81.4(6) . . . . ?
Sb1 O1 P1 C21 -38.3(6) . . . . ?
C20 C19 P1 O1 -60.1(7) . . . . ?
C20 C19 P1 C23 60.9(8) . . . . ?
C20 C19 P1 C21 178.9(7) . . . . ?
C24 C23 P1 O1 171.9(6) . . . . ?
C24 C23 P1 C19 51.8(8) . . . . ?
C24 C23 P1 C21 -67.1(8) . . . . ?
C22 C21 P1 O1 -56.1(8) . . . . ?
C22 C21 P1 C19 64.3(8) . . . . ?
C22 C21 P1 C23 -177.4(7) . . . . ?
Sb2 O2 P2 C45 -5.6(7) . . . . ?
Sb2 O2 P2 C43 -125.6(6) . . . . ?
Sb2 O2 P2 C47 117.8(7) . . . . ?
C46 C45 P2 O2 -179.4(7) . . . . ?
C46 C45 P2 C43 -58.0(9) . . . . ?
C46 C45 P2 C47 58.5(9) . . . . ?
C44 C43 P2 O2 -39.6(9) . . . . ?
C44 C43 P2 C45 -161.8(8) . . . . ?
C44 C43 P2 C47 78.5(9) . . . . ?
C48 C47 P2 O2 -75.8(11) . . . . ?
C48 C47 P2 C45 47.7(12) . . . . ?
C48 C47 P2 C43 165.2(10) . . . . ?

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
_geom_hbond_publ_flag
C8 H8B Cl14 0.98 2.96 3.744(10) 137.9 1_546 yes
C21 H21B Cl13 0.99 2.79 3.765(9) 166.6 2_636 yes
C32 H32A Cl11 0.98 2.91 3.782(9) 149.2 2_546 yes
C47 H47B Cl7 0.99 2.79 3.742(11) 160.5 2_556 yes
C82 H82 Cl20 0.95 2.97 3.793(8) 146.0 1_554 yes
C86 H86 Cl20 0.95 2.88 3.707(8) 146.6 1_564 yes
C98 H98A Cl6 0.99 2.83 3.466(11) 122.5 . yes
C98 H98B Cl4 0.99 2.99 3.561(11) 118.1 . yes

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.082



