# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 990940'
_audit_update_record             
;
2015-01-24 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 N2 O2 P2, H2 O'
_chemical_formula_sum            'C28 H30 N2 O3 P2'
_chemical_formula_weight         504.48

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'

_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                   9.6969(6)
_cell_length_b                   12.8371(7)
_cell_length_c                   10.8482(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.7380(10)
_cell_angle_gamma                90
_cell_volume                     1254.35(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3096
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.207
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10048
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.411
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2735
_reflns_number_gt                2551
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_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)+3.9996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2735
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_restrained_S_all      1.360
_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
P1 P 0.15732(9) 0.10613(7) 0.27080(8) 0.0149(2) Uani 1 1 d . . . . .
O1 O 0.1805(3) 0.0336(2) 0.3839(2) 0.0208(5) Uani 1 1 d . . . . .
N1 N 0.0722(3) 0.0590(2) 0.1181(3) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.0510(3) 0.2191(3) 0.2792(3) 0.0148(6) Uani 1 1 d . . . . .
C2 C -0.0301(4) 0.2788(3) 0.1682(3) 0.0176(7) Uani 1 1 d . . . . .
H2A H -0.0383 0.2563 0.0823 0.021 Uiso 1 1 calc R U . . .
C3 C -0.0987(4) 0.3704(3) 0.1820(3) 0.0193(7) Uani 1 1 d . . . . .
H3A H -0.1547 0.4097 0.1057 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0855(4) 0.4047(3) 0.3075(4) 0.0207(7) Uani 1 1 d . . . . .
H4A H -0.1310 0.4682 0.3171 0.025 Uiso 1 1 calc R U . . .
C5 C -0.0053(4) 0.3459(3) 0.4193(3) 0.0190(7) Uani 1 1 d . . . . .
H5A H 0.0033 0.3689 0.5051 0.023 Uiso 1 1 calc R U . . .
C6 C 0.0619(4) 0.2535(3) 0.4048(3) 0.0182(7) Uani 1 1 d . . . . .
H6A H 0.1157 0.2133 0.4810 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3319(4) 0.1551(3) 0.2719(3) 0.0163(7) Uani 1 1 d . . . . .
C8 C 0.3398(4) 0.2409(3) 0.1959(3) 0.0192(7) Uani 1 1 d . . . . .
H8A H 0.2514 0.2740 0.1392 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4779(4) 0.2780(3) 0.2034(4) 0.0265(8) Uani 1 1 d . . . . .
H9A H 0.4840 0.3367 0.1524 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6064(4) 0.2287(3) 0.2859(4) 0.0296(9) Uani 1 1 d . . . . .
H10A H 0.7004 0.2538 0.2904 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5995(4) 0.1438(3) 0.3616(4) 0.0264(8) Uani 1 1 d . . . . .
H11A H 0.6881 0.1104 0.4173 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4617(4) 0.1075(3) 0.3558(3) 0.0219(7) Uani 1 1 d . . . . .
H12A H 0.4565 0.0501 0.4093 0.026 Uiso 1 1 calc R U . . .
C13 C -0.0830(4) 0.0233(3) 0.0823(3) 0.0166(7) Uani 1 1 d . . . . .
H13A H -0.1384 0.0734 0.1159 0.020 Uiso 1 1 calc R U . . .
H13B H -0.0844 -0.0454 0.1232 0.020 Uiso 1 1 calc R U . . .
C14 C 0.1563(4) -0.0149(3) 0.0682(3) 0.0172(7) Uani 1 1 d . . . . .
H14A H 0.1585 -0.0843 0.1088 0.021 Uiso 1 1 calc R U . . .
H14B H 0.2599 0.0096 0.0930 0.021 Uiso 1 1 calc R U . . .
O1W O -0.0912(7) -0.0027(5) 0.4038(6) 0.0287(12) Uani 0.5 1 d . . P A 1
H1WA H -0.009(12) 0.013(7) 0.420(8) 0.02(2) Uiso 0.5 1 d . . P . .
H1WB H -0.096(12) -0.016(8) 0.484(13) 0.05(3) Uiso 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.490(2) . ?
P1 N1 1.667(3) . ?
P1 C7 1.801(3) . ?
P1 C1 1.801(3) . ?
N1 C14 1.479(4) . ?
N1 C13 1.480(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.399(4) . ?
C2 C3 1.386(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.392(5) . ?
C7 C8 1.395(5) . ?
C8 C9 1.395(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.524(4) 3 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C13 1.524(4) 3 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O1W H1WA 0.77(10) . ?
O1W H1WB 0.90(13) . ?

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 P1 N1 117.36(15) . . ?
O1 P1 C7 110.95(15) . . ?
N1 P1 C7 104.59(14) . . ?
O1 P1 C1 112.11(15) . . ?
N1 P1 C1 105.11(15) . . ?
C7 P1 C1 105.82(15) . . ?
C14 N1 C13 110.5(3) . . ?
C14 N1 P1 117.3(2) . . ?
C13 N1 P1 117.1(2) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 P1 123.2(3) . . ?
C6 C1 P1 117.8(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
C12 C7 C8 119.9(3) . . ?
C12 C7 P1 118.1(3) . . ?
C8 C7 P1 121.9(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C7 C12 C11 120.1(4) . . ?
C7 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
N1 C13 C14 109.2(3) . 3 ?
N1 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 3 . ?
N1 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 3 . ?
H13A C13 H13B 108.3 . . ?
N1 C14 C13 109.6(3) . 3 ?
N1 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 3 . ?
N1 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 3 . ?
H14A C14 H14B 108.2 . . ?
H1WA O1W H1WB 104(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 N1 C14 -71.8(3) . . . . ?
C7 P1 N1 C14 51.6(3) . . . . ?
C1 P1 N1 C14 162.8(2) . . . . ?
O1 P1 N1 C13 63.2(3) . . . . ?
C7 P1 N1 C13 -173.4(2) . . . . ?
C1 P1 N1 C13 -62.2(3) . . . . ?
O1 P1 C1 C2 -156.6(3) . . . . ?
N1 P1 C1 C2 -28.0(3) . . . . ?
C7 P1 C1 C2 82.4(3) . . . . ?
O1 P1 C1 C6 29.4(3) . . . . ?
N1 P1 C1 C6 158.0(3) . . . . ?
C7 P1 C1 C6 -91.7(3) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
P1 C1 C2 C3 -174.0(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
P1 C1 C6 C5 173.6(3) . . . . ?
O1 P1 C7 C12 12.0(3) . . . . ?
N1 P1 C7 C12 -115.5(3) . . . . ?
C1 P1 C7 C12 133.8(3) . . . . ?
O1 P1 C7 C8 -165.3(3) . . . . ?
N1 P1 C7 C8 67.2(3) . . . . ?
C1 P1 C7 C8 -43.5(3) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
P1 C7 C8 C9 177.9(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C8 C7 C12 C11 -1.6(5) . . . . ?
P1 C7 C12 C11 -179.0(3) . . . . ?
C10 C11 C12 C7 1.5(5) . . . . ?
C14 N1 C13 C14 -59.3(4) . . . 3 ?
P1 N1 C13 C14 162.8(2) . . . 3 ?
C13 N1 C14 C13 59.6(4) . . . 3 ?
P1 N1 C14 C13 -162.7(2) . . . 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
O1W H1WA O1 0.77(10) 2.04(10) 2.762(7) 156(9) .
O1W H1WB O1 0.90(13) 1.91(12) 2.773(7) 159(10) 3_556

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.080



_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_518
_database_code_depnum_ccdc_archive 'CCDC 990941'
_audit_update_record             
;
2014-04-22 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
#==============================================================================
# 5. CHEMICAL DATA
#==============================================================================
_chemical_name_systematic        
; 
 Mu-(1,4-phenylene tetraphenyl diphosphate) Bis(chlorotriphenyl tin(IV)) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H54 Cl2 O8 P2 Sn2'
_chemical_formula_sum            'C66 H54 Cl2 O8 P2 Sn2'
_chemical_formula_analytical     'C33 H27 Cl O4 P Sn'
_chemical_formula_weight         1345.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6540 1.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#=============================================================================
# 6. CRYSTAL DATA
#=============================================================================

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'

_cell_length_a                   16.9373(7)
_cell_length_b                   9.79356(24)
_cell_length_c                   18.1950(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.673(3)
_cell_angle_gamma                90.00
_cell_volume                     2905.91(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    43799
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      29.57

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.446
_exptl_crystal_size_min          0.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_T_max  0.8224
_exptl_absorpt_process_details   'Stoe XRed32 1.31, Stoe (2005)'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0730
-1 0 0 0.1040
0 0 1 0.2310
0 0 -1 0.2150
-1 2 0 0.2740
-1 -2 0 0.2910
1 5 0 0.3010

_exptl_special_details           
;
The habitus is tabular: it consists of the {100} pinacoid, 
the {001} pinacoid and the {-120} dome.
A growth defect was approximated by the (150) fracture-pedion.
The agreement factor between equivalent reflections was 0.06 
without the numerical absorption correction and 0.03 with it.
;

#==============================================================================
# 7. EXPERIMENTAL DATA
#==============================================================================

_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           55
_diffrn_source_current           43
_diffrn_source_power             2.365
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.8 mm diameter'
_diffrn_ambient_temperature      90
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 180 frames, detector distance = 100 mm
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26834
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         29.38
_reflns_number_total             7823
_reflns_number_gt                7056
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'X_Area, 1.36 (Stoe, 2006)'
_computing_cell_refinement       'X_Area, 1.36 (Stoe, 2006)'
_computing_data_reduction        'X_Area, 1.36 (Stoe, 2006)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL, (Bruker, 1996)'
_computing_publication_material  'Bruker SHELXTL, PLATON (Spek, 2001)'

#==============================================================================
# 8. REFINEMENT DATA
#==============================================================================

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0245P)²+1.8916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00088(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7823
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

#==============================================================================
#             9. Atomic Co-ordinates and Displacement Parameters              =
#==============================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.818491(6) 0.237075(9) 0.573321(5) 0.01190(4) Uani 1 1 d . . .
Cl1 Cl 0.92190(2) 0.14211(4) 0.68041(2) 0.02193(8) Uani 1 1 d . . .
P1 P 0.65071(2) 0.39057(4) 0.38604(2) 0.01138(7) Uani 1 1 d . . .
O1 O 0.70424(6) 0.33281(11) 0.45543(6) 0.01419(19) Uani 1 1 d . . .
O2 O 0.66791(7) 0.54285(11) 0.36755(6) 0.0161(2) Uani 1 1 d . . .
O3 O 0.64878(7) 0.31423(11) 0.30941(6) 0.0148(2) Uani 1 1 d . . .
O4 O 0.55634(6) 0.39423(11) 0.38230(6) 0.0157(2) Uani 1 1 d . . .
C1 C 0.64655(9) 0.16913(15) 0.30638(8) 0.0143(3) Uani 1 1 d . . .
C2 C 0.57193(10) 0.10356(16) 0.29409(9) 0.0179(3) Uani 1 1 d . . .
H2 H 0.5238 0.1526 0.2895 0.021 Uiso 1 1 calc R . .
C3 C 0.57093(11) -0.03882(17) 0.28877(10) 0.0222(3) Uani 1 1 d . . .
H3 H 0.5215 -0.0857 0.2803 0.027 Uiso 1 1 calc R . .
C4 C 0.64320(11) -0.11058(17) 0.29601(10) 0.0227(3) Uani 1 1 d . . .
H4 H 0.6421 -0.2054 0.2927 0.027 Uiso 1 1 calc R . .
C5 C 0.71712(11) -0.04185(17) 0.30819(10) 0.0222(3) Uani 1 1 d . . .
H5 H 0.7653 -0.0907 0.3129 0.027 Uiso 1 1 calc R . .
C6 C 0.71948(9) 0.10044(16) 0.31336(9) 0.0174(3) Uani 1 1 d . . .
H6 H 0.7687 0.1476 0.3213 0.021 Uiso 1 1 calc R . .
C7 C 0.75066(9) 0.58842(14) 0.37976(9) 0.0151(3) Uani 1 1 d . . .
C8 C 0.78924(10) 0.64904(15) 0.44847(9) 0.0188(3) Uani 1 1 d . . .
H8 H 0.7622 0.6606 0.4863 0.023 Uiso 1 1 calc R . .
C9 C 0.87004(11) 0.69256(16) 0.45951(10) 0.0236(3) Uani 1 1 d . . .
H9 H 0.8979 0.7326 0.5056 0.028 Uiso 1 1 calc R . .
C10 C 0.90925(11) 0.67628(16) 0.40181(11) 0.0245(3) Uani 1 1 d . . .
H10 H 0.9632 0.7049 0.4096 0.029 Uiso 1 1 calc R . .
C11 C 0.86811(10) 0.61785(17) 0.33321(10) 0.0223(3) Uani 1 1 d . . .
H11 H 0.8942 0.6086 0.2946 0.027 Uiso 1 1 calc R . .
C12 C 0.78779(10) 0.57265(16) 0.32140(9) 0.0178(3) Uani 1 1 d . . .
H12 H 0.7598 0.5328 0.2753 0.021 Uiso 1 1 calc R . .
C13 C 0.52946(8) 0.44825(15) 0.44318(8) 0.0134(3) Uani 1 1 d . . .
C14 C 0.49839(9) 0.57990(15) 0.43591(9) 0.0152(3) Uani 1 1 d . . .
H14 H 0.4976 0.6319 0.3930 0.018 Uiso 1 1 calc R . .
C15 C 0.46823(9) 0.63300(15) 0.49413(9) 0.0151(3) Uani 1 1 d . . .
H15 H 0.4470 0.7211 0.4909 0.023 Uiso 1 1 calc R . .
C16 C 0.87638(9) 0.20054(14) 0.48530(8) 0.0121(3) Uani 1 1 d . . .
C17 C 0.89382(9) 0.30778(15) 0.44121(8) 0.0149(3) Uani 1 1 d . . .
H17 H 0.8828 0.3973 0.4523 0.018 Uiso 1 1 calc R . .
C18 C 0.92753(10) 0.28087(16) 0.38092(9) 0.0183(3) Uani 1 1 d . . .
H18 H 0.9388 0.3525 0.3517 0.022 Uiso 1 1 calc R . .
C19 C 0.94445(10) 0.14703(16) 0.36411(9) 0.0181(3) Uani 1 1 d . . .
H19 H 0.9664 0.1292 0.3235 0.022 Uiso 1 1 calc R . .
C20 C 0.92844(10) 0.04068(16) 0.40812(9) 0.0184(3) Uani 1 1 d . . .
H20 H 0.9402 -0.0487 0.3973 0.022 Uiso 1 1 calc R . .
C21 C 0.89466(9) 0.06731(15) 0.46869(9) 0.0164(3) Uani 1 1 d . . .
H21 H 0.8843 -0.0045 0.4982 0.020 Uiso 1 1 calc R . .
C22 C 0.71855(9) 0.10704(14) 0.57536(8) 0.0134(3) Uani 1 1 d . . .
C23 C 0.68279(10) 0.02028(16) 0.51447(9) 0.0192(3) Uani 1 1 d . . .
H23 H 0.7031 0.0184 0.4718 0.023 Uiso 1 1 calc R . .
C24 C 0.61725(11) -0.06326(18) 0.51704(10) 0.0242(3) Uani 1 1 d . . .
H24 H 0.5939 -0.1206 0.4762 0.029 Uiso 1 1 calc R . .
C25 C 0.58659(10) -0.06131(18) 0.58043(10) 0.0228(3) Uani 1 1 d . . .
H25 H 0.5428 -0.1174 0.5822 0.027 Uiso 1 1 calc R . .
C26 C 0.62129(10) 0.02438(18) 0.64107(9) 0.0218(3) Uani 1 1 d . . .
H26 H 0.6007 0.0260 0.6836 0.026 Uiso 1 1 calc R . .
C27 C 0.68712(10) 0.10826(16) 0.63851(9) 0.0174(3) Uani 1 1 d . . .
H27 H 0.7102 0.1655 0.6794 0.021 Uiso 1 1 calc R . .
C28 C 0.80946(9) 0.43795(15) 0.61440(8) 0.0141(3) Uani 1 1 d . . .
C29 C 0.73179(10) 0.49330(16) 0.60781(9) 0.0178(3) Uani 1 1 d . . .
H29 H 0.6855 0.4390 0.5900 0.021 Uiso 1 1 calc R . .
C30 C 0.72286(11) 0.62872(17) 0.62756(9) 0.0216(3) Uani 1 1 d . . .
H30 H 0.6709 0.6646 0.6226 0.026 Uiso 1 1 calc R . .
C31 C 0.79179(12) 0.71000(18) 0.65459(10) 0.0252(4) Uani 1 1 d . . .
H31 H 0.7859 0.8014 0.6659 0.030 Uiso 1 1 calc R . .
C32 C 0.86941(11) 0.65463(18) 0.66473(11) 0.0267(4) Uani 1 1 d . . .
H32 H 0.9156 0.7078 0.6850 0.032 Uiso 1 1 calc R . .
C33 C 0.87816(10) 0.51880(17) 0.64443(10) 0.0217(3) Uani 1 1 d . . .
H33 H 0.9303 0.4823 0.6511 0.026 Uiso 1 1 calc R . .

#==============================================================================
#                     10. Anisotropic Displacement Parameters                 =
#==============================================================================


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

#==============================================================================
#                               11. Bond Lengths                              =
#==============================================================================

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
Sn1 C16 2.1220(13) . ?
Sn1 C28 2.1246(14) . ?
Sn1 C22 2.1266(14) . ?
Sn1 Cl1 2.4260(4) . ?
P1 O1 1.4552(11) . ?
P1 O2 1.5733(11) . ?
P1 O3 1.5746(11) . ?
P1 O4 1.5818(11) . ?
O2 C7 1.4299(18) . ?
O3 C1 1.4222(18) . ?
O4 C13 1.4095(17) . ?
C1 C2 1.381(2) . ?
C1 C6 1.382(2) . ?
C2 C3 1.397(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.379(2) . ?
C7 C12 1.381(2) . ?
C8 C9 1.395(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C15 1.383(2) 3_666 ?
C13 C14 1.385(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9300 . ?
C15 C13 1.383(2) 3_666 ?
C15 H15 0.9300 . ?
C16 C21 1.393(2) . ?
C16 C17 1.401(2) . ?
C17 C18 1.392(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.391(2) . ?
C22 C23 1.398(2) . ?
C23 C24 1.390(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.391(2) . ?
C28 C29 1.398(2) . ?
C29 C30 1.393(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?

#==============================================================================
#                                 12. Bond Angles                             =
#==============================================================================

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
C16 Sn1 C28 120.89(5) . . ?
C16 Sn1 C22 116.39(6) . . ?
C28 Sn1 C22 114.53(5) . . ?
C16 Sn1 Cl1 99.27(4) . . ?
C28 Sn1 Cl1 100.22(4) . . ?
C22 Sn1 Cl1 99.31(4) . . ?
O1 P1 O2 116.49(6) . . ?
O1 P1 O3 116.28(6) . . ?
O2 P1 O3 102.80(6) . . ?
O1 P1 O4 115.57(6) . . ?
O2 P1 O4 102.28(6) . . ?
O3 P1 O4 101.17(6) . . ?
C7 O2 P1 119.54(9) . . ?
C1 O3 P1 120.18(9) . . ?
C13 O4 P1 120.79(9) . . ?
C2 C1 C6 123.01(14) . . ?
C2 C1 O3 118.98(13) . . ?
C6 C1 O3 117.97(13) . . ?
C1 C2 C3 117.95(15) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.35(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.35(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.25(15) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.09(15) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C8 C7 C12 122.86(15) . . ?
C8 C7 O2 118.67(13) . . ?
C12 C7 O2 118.46(14) . . ?
C7 C8 C9 117.92(15) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 120.31(16) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.13(16) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.39(16) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 118.36(15) . . ?
C7 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C15 C13 C14 122.68(13) 3_666 . ?
C15 C13 O4 119.28(13) 3_666 . ?
C14 C13 O4 117.98(13) . . ?
C13 C14 C15 118.81(13) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C13 C15 C14 118.51(13) 3_666 . ?
C13 C15 H15 120.7 3_666 . ?
C14 C15 H15 120.7 . . ?
C21 C16 C17 118.98(13) . . ?
C21 C16 Sn1 119.79(10) . . ?
C17 C16 Sn1 121.18(10) . . ?
C18 C17 C16 120.28(13) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.24(14) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.79(14) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.12(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.57(13) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C27 C22 C23 118.65(13) . . ?
C27 C22 Sn1 119.57(11) . . ?
C23 C22 Sn1 121.78(10) . . ?
C24 C23 C22 120.67(14) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.12(15) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 119.83(15) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.07(14) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.66(15) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C33 C28 C29 118.74(14) . . ?
C33 C28 Sn1 122.22(11) . . ?
C29 C28 Sn1 118.97(11) . . ?
C30 C29 C28 120.82(15) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.84(15) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.93(15) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.04(16) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.52(16) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?

#==============================================================================
#                               13. Torsion Angles                            =
#==============================================================================

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 P1 O2 C7 40.94(12) . . . . ?
O3 P1 O2 C7 -87.40(11) . . . . ?
O4 P1 O2 C7 167.96(10) . . . . ?
O1 P1 O3 C1 42.28(13) . . . . ?
O2 P1 O3 C1 170.76(11) . . . . ?
O4 P1 O3 C1 -83.74(11) . . . . ?
O1 P1 O4 C13 49.91(13) . . . . ?
O2 P1 O4 C13 -77.70(12) . . . . ?
O3 P1 O4 C13 176.40(11) . . . . ?
P1 O3 C1 C2 83.90(15) . . . . ?
P1 O3 C1 C6 -98.26(14) . . . . ?
C6 C1 C2 C3 0.2(2) . . . . ?
O3 C1 C2 C3 177.89(14) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
O3 C1 C6 C5 -178.18(13) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
P1 O2 C7 C8 -93.57(14) . . . . ?
P1 O2 C7 C12 87.95(15) . . . . ?
C12 C7 C8 C9 -1.8(2) . . . . ?
O2 C7 C8 C9 179.82(13) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C9 C10 C11 C12 -1.1(2) . . . . ?
C8 C7 C12 C11 1.2(2) . . . . ?
O2 C7 C12 C11 179.59(13) . . . . ?
C10 C11 C12 C7 0.3(2) . . . . ?
P1 O4 C13 C15 -82.18(16) . . . 3_666 ?
P1 O4 C13 C14 100.51(14) . . . . ?
C15 C13 C14 C15 0.1(2) 3_666 . . . ?
O4 C13 C14 C15 177.28(13) . . . . ?
C13 C14 C15 C13 -0.1(2) . . . 3_666 ?
C28 Sn1 C16 C21 168.57(11) . . . . ?
C22 Sn1 C16 C21 -44.62(14) . . . . ?
Cl1 Sn1 C16 C21 60.68(12) . . . . ?
C28 Sn1 C16 C17 -13.99(15) . . . . ?
C22 Sn1 C16 C17 132.82(12) . . . . ?
Cl1 Sn1 C16 C17 -121.88(12) . . . . ?
C21 C16 C17 C18 1.1(2) . . . . ?
Sn1 C16 C17 C18 -176.32(12) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 0.6(2) . . . . ?
C17 C16 C21 C20 -1.2(2) . . . . ?
Sn1 C16 C21 C20 176.31(12) . . . . ?
C19 C20 C21 C16 0.3(2) . . . . ?
C16 Sn1 C22 C27 168.58(11) . . . . ?
C28 Sn1 C22 C27 -42.50(14) . . . . ?
Cl1 Sn1 C22 C27 63.30(12) . . . . ?
C16 Sn1 C22 C23 -11.85(14) . . . . ?
C28 Sn1 C22 C23 137.06(12) . . . . ?
Cl1 Sn1 C22 C23 -117.13(12) . . . . ?
C27 C22 C23 C24 -0.1(2) . . . . ?
Sn1 C22 C23 C24 -179.68(13) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C23 C22 C27 C26 0.1(2) . . . . ?
Sn1 C22 C27 C26 179.68(12) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C16 Sn1 C28 C33 -57.58(15) . . . . ?
C22 Sn1 C28 C33 155.03(12) . . . . ?
Cl1 Sn1 C28 C33 49.79(13) . . . . ?
C16 Sn1 C28 C29 119.35(12) . . . . ?
C22 Sn1 C28 C29 -28.03(13) . . . . ?
Cl1 Sn1 C28 C29 -133.28(11) . . . . ?
C33 C28 C29 C30 2.9(2) . . . . ?
Sn1 C28 C29 C30 -174.11(12) . . . . ?
C28 C29 C30 C31 -0.4(2) . . . . ?
C29 C30 C31 C32 -2.6(3) . . . . ?
C30 C31 C32 C33 2.9(3) . . . . ?
C29 C28 C33 C32 -2.6(2) . . . . ?
Sn1 C28 C33 C32 174.39(13) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?

#==============================================================================
#                      14. Hydrogen Bonds Lenths and Angles                   =
#==============================================================================

#==============================================================================
#                                  15. Miscellany                             =
#==============================================================================

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        29.38
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.075

#==============================================================================
#                              16. SHELX-Input-File                           =
#==============================================================================

#==============================================================================
#                              The End of the File                            =
#==============================================================================
####################################################################### 
# 
# 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_Ag16
_database_code_depnum_ccdc_archive 'CCDC 990942'
_audit_update_record             
;
2014-04-22 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H55 Cl2 N O3 P2 Sn2'
_chemical_formula_sum            'C66 H55 Cl2 N O3 P2 Sn2'
_chemical_formula_weight         1280.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   18.1178(8)
_cell_length_b                   9.1500(4)
_cell_length_c                   18.8435(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.1380(10)
_cell_angle_gamma                90.00
_cell_volume                     2850.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5303
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36601
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         30.00
_reflns_number_total             8320
_reflns_number_gt                7205
_reflns_threshold_expression     I>2/s(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+1.5187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8320
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.081636(6) 1.110761(12) -0.302290(6) 0.01637(4) Uani 1 1 d . . .
Cl1 Cl -0.21722(2) 1.19423(5) -0.39672(2) 0.02262(8) Uani 1 1 d . . .
P1 P 0.11996(2) 1.00673(5) -0.13735(2) 0.01657(8) Uani 1 1 d . . .
O1 O 0.04758(7) 1.02683(13) -0.21147(7) 0.0206(2) Uani 1 1 d . A .
O2 O 0.1142(17) 1.065(3) -0.0603(17) 0.0233(6) Uani 0.50 1 d P A 1
N1 N 0.115(2) 1.068(4) -0.058(2) 0.0233(6) Uani 0.50 1 d P A 2
H1N H 0.1463 1.1501 -0.0302 0.028 Uiso 0.50 1 d PR A 2
C1 C 0.14460(9) 0.81626(17) -0.12234(9) 0.0166(3) Uani 1 1 d . A .
C2 C 0.19270(10) 0.76113(18) -0.04853(10) 0.0208(3) Uani 1 1 d . . .
H2A H 0.2112 0.8243 -0.0047 0.025 Uiso 1 1 calc R A .
C3 C 0.21334(11) 0.61406(19) -0.03938(11) 0.0242(3) Uani 1 1 d . A .
H3A H 0.2453 0.5761 0.0108 0.029 Uiso 1 1 calc R . .
C4 C 0.18717(11) 0.5226(2) -0.10384(12) 0.0269(4) Uani 1 1 d . . .
H4A H 0.2022 0.4224 -0.0977 0.032 Uiso 1 1 calc R A .
C5 C 0.13937(13) 0.5764(2) -0.17692(12) 0.0289(4) Uani 1 1 d . A .
H5A H 0.1218 0.5132 -0.2207 0.035 Uiso 1 1 calc R . .
C6 C 0.11692(11) 0.7229(2) -0.18639(10) 0.0230(3) Uani 1 1 d . . .
H6A H 0.0828 0.7592 -0.2363 0.028 Uiso 1 1 calc R A .
C7 C 0.20465(10) 1.10857(17) -0.13737(9) 0.0163(3) Uani 1 1 d . A .
C8 C 0.27477(11) 1.13113(18) -0.07030(10) 0.0230(3) Uani 1 1 d . . .
H8A H 0.2795 1.0905 -0.0222 0.028 Uiso 1 1 calc R A .
C9 C 0.33779(11) 1.2131(2) -0.07365(11) 0.0281(4) Uani 1 1 d . A .
H9A H 0.3856 1.2288 -0.0279 0.034 Uiso 1 1 calc R . .
C10 C 0.33082(11) 1.2719(2) -0.14390(12) 0.0284(4) Uani 1 1 d . . .
H10A H 0.3741 1.3275 -0.1461 0.034 Uiso 1 1 calc R A .
C11 C 0.26116(11) 1.2503(2) -0.21098(11) 0.0273(4) Uani 1 1 d . A .
H11A H 0.2567 1.2915 -0.2588 0.033 Uiso 1 1 calc R . .
C12 C 0.19803(10) 1.1682(2) -0.20804(10) 0.0218(3) Uani 1 1 d . . .
H12A H 0.1504 1.1526 -0.2539 0.026 Uiso 1 1 calc R A .
C13 C 0.05634(11) 1.0304(2) -0.03040(11) 0.0251(4) Uani 1 1 d . . .
C14 C 0.00219(12) 0.9169(2) -0.06066(12) 0.0296(4) Uani 1 1 d . . .
H14A H 0.0036 0.8596 -0.1021 0.036 Uiso 1 1 calc R . .
C15 C 0.05457(12) 1.1135(2) 0.03019(12) 0.0281(4) Uani 1 1 d . . .
H15A H 0.0920 1.1913 0.0511 0.034 Uiso 1 1 calc R . .
C16 C -0.11187(10) 0.88547(18) -0.31036(10) 0.0213(3) Uani 1 1 d . . .
C17 C -0.13226(11) 0.8212(2) -0.25359(12) 0.0300(4) Uani 1 1 d . . .
H17A H -0.1334 0.8790 -0.2122 0.036 Uiso 1 1 calc R . .
C18 C -0.15099(12) 0.6726(2) -0.25729(14) 0.0388(5) Uani 1 1 d . . .
H18A H -0.1639 0.6295 -0.2179 0.047 Uiso 1 1 calc R . .
C19 C -0.15080(13) 0.5880(2) -0.31779(15) 0.0420(6) Uani 1 1 d . . .
H19A H -0.1643 0.4873 -0.3205 0.050 Uiso 1 1 calc R . .
C20 C -0.13096(13) 0.6503(2) -0.37419(14) 0.0370(5) Uani 1 1 d . . .
H20A H -0.1307 0.5920 -0.4158 0.044 Uiso 1 1 calc R . .
C21 C -0.11125(11) 0.7985(2) -0.37071(11) 0.0266(4) Uani 1 1 d . . .
H21A H -0.0973 0.8402 -0.4098 0.032 Uiso 1 1 calc R . .
C22 C -0.01314(10) 1.19050(18) -0.36294(9) 0.0174(3) Uani 1 1 d . . .
C23 C 0.02398(11) 1.09757(19) -0.39734(10) 0.0215(3) Uani 1 1 d . . .
H23A H 0.0143 0.9954 -0.3985 0.026 Uiso 1 1 calc R . .
C24 C 0.07478(12) 1.1516(2) -0.42998(11) 0.0297(4) Uani 1 1 d . . .
H24A H 0.0995 1.0866 -0.4531 0.036 Uiso 1 1 calc R . .
C25 C 0.08927(13) 1.3002(2) -0.42870(12) 0.0349(5) Uani 1 1 d . . .
H25A H 0.1245 1.3373 -0.4503 0.042 Uiso 1 1 calc R . .
C26 C 0.05243(14) 1.3947(2) -0.39591(12) 0.0342(4) Uani 1 1 d . . .
H26A H 0.0619 1.4968 -0.3957 0.041 Uiso 1 1 calc R . .
C27 C 0.00146(11) 1.3405(2) -0.36314(10) 0.0245(3) Uani 1 1 d . . .
H27A H -0.0236 1.4062 -0.3407 0.029 Uiso 1 1 calc R . .
C28 C -0.08034(10) 1.24323(19) -0.20930(9) 0.0193(3) Uani 1 1 d . . .
C29 C -0.01500(11) 1.3344(2) -0.16911(10) 0.0225(3) Uani 1 1 d . . .
H29A H 0.0311 1.3327 -0.1810 0.027 Uiso 1 1 calc R . .
C30 C -0.01681(12) 1.4280(2) -0.11169(11) 0.0293(4) Uani 1 1 d . . .
H30A H 0.0275 1.4915 -0.0853 0.035 Uiso 1 1 calc R . .
C31 C -0.08318(13) 1.4286(2) -0.09291(11) 0.0332(4) Uani 1 1 d . . .
H31A H -0.0841 1.4922 -0.0534 0.040 Uiso 1 1 calc R . .
C32 C -0.14834(13) 1.3366(3) -0.13160(12) 0.0333(4) Uani 1 1 d . . .
H32A H -0.1935 1.3360 -0.1182 0.040 Uiso 1 1 calc R . .
C33 C -0.14706(11) 1.2457(2) -0.18998(11) 0.0274(4) Uani 1 1 d . . .
H33A H -0.1921 1.1843 -0.2172 0.033 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C16 2.1224(17) . ?
Sn1 C28 2.1229(17) . ?
Sn1 C22 2.1304(16) . ?
Sn1 O1 2.3922(12) . ?
Sn1 Cl1 2.4918(4) . ?
P1 O1 1.4853(12) . ?
P1 O2 1.59(3) . ?
P1 N1 1.64(4) . ?
P1 C1 1.7926(16) . ?
P1 C7 1.7953(17) . ?
O2 C13 1.42(3) . ?
O2 H1N 0.9962 . ?
N1 C13 1.40(4) . ?
N1 H1N 0.9564 . ?
C1 C6 1.394(2) . ?
C1 C2 1.399(2) . ?
C2 C3 1.388(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.393(2) . ?
C7 C12 1.398(2) . ?
C8 C9 1.389(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(2) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(3) . ?
C13 C15 1.383(3) . ?
C14 C15 1.395(2) 3_575 ?
C14 H14A 0.9500 . ?
C15 C14 1.395(2) 3_575 ?
C15 H15A 0.9500 . ?
C16 C21 1.392(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.396(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.397(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.397(2) . ?
C22 C27 1.398(2) . ?
C23 C24 1.390(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(2) . ?
C28 C33 1.398(2) . ?
C29 C30 1.391(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.387(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?

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
C16 Sn1 C28 121.95(7) . . ?
C16 Sn1 C22 118.95(7) . . ?
C28 Sn1 C22 115.79(6) . . ?
C16 Sn1 O1 83.56(5) . . ?
C28 Sn1 O1 85.15(5) . . ?
C22 Sn1 O1 83.08(5) . . ?
C16 Sn1 Cl1 95.53(5) . . ?
C28 Sn1 Cl1 95.12(5) . . ?
C22 Sn1 Cl1 97.61(4) . . ?
O1 Sn1 Cl1 179.05(3) . . ?
O1 P1 O2 117.0(11) . . ?
O1 P1 N1 117.4(13) . . ?
O1 P1 C1 109.63(7) . . ?
O2 P1 C1 106.8(11) . . ?
N1 P1 C1 107.0(13) . . ?
O1 P1 C7 111.20(7) . . ?
O2 P1 C7 101.5(10) . . ?
N1 P1 C7 100.9(12) . . ?
C1 P1 C7 110.31(7) . . ?
P1 O1 Sn1 160.38(8) . . ?
C13 O2 P1 128.5(18) . . ?
C13 O2 H1N 107.7 . . ?
P1 O2 H1N 122.8 . . ?
C13 N1 P1 126(2) . . ?
C13 N1 H1N 111.3 . . ?
P1 N1 H1N 121.7 . . ?
C6 C1 C2 119.82(15) . . ?
C6 C1 P1 118.74(13) . . ?
C2 C1 P1 121.41(13) . . ?
C3 C2 C1 119.97(16) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 119.81(17) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.44(17) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.14(17) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 119.78(16) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
C8 C7 C12 119.84(15) . . ?
C8 C7 P1 122.62(13) . . ?
C12 C7 P1 117.54(12) . . ?
C9 C8 C7 120.03(17) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C10 C9 C8 119.84(17) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 120.56(17) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C12 119.87(17) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C7 119.87(16) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
C14 C13 C15 120.11(16) . . ?
C14 C13 N1 123.4(14) . . ?
C15 C13 N1 116.5(14) . . ?
C14 C13 O2 121.5(11) . . ?
C15 C13 O2 118.4(11) . . ?
C13 C14 C15 119.89(19) . 3_575 ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 3_575 . ?
C13 C15 C14 120.00(19) . 3_575 ?
C13 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 3_575 . ?
C21 C16 C17 118.58(17) . . ?
C21 C16 Sn1 121.71(13) . . ?
C17 C16 Sn1 119.71(14) . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C18 119.71(19) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C16 C21 C20 120.4(2) . . ?
C16 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C27 117.95(16) . . ?
C23 C22 Sn1 122.48(12) . . ?
C27 C22 Sn1 119.34(12) . . ?
C24 C23 C22 121.35(17) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C25 C24 C23 119.80(18) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C24 119.97(18) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C27 120.24(18) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C26 C27 C22 120.67(17) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
C29 C28 C33 118.83(16) . . ?
C29 C28 Sn1 120.73(12) . . ?
C33 C28 Sn1 120.35(13) . . ?
C30 C29 C28 120.45(17) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C31 C30 C29 120.03(19) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.24(18) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 119.56(18) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C28 120.86(18) . . ?
C32 C33 H33A 119.6 . . ?
C28 C33 H33A 119.6 . . ?

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
O2 P1 O1 Sn1 11.4(12) . . . . ?
N1 P1 O1 Sn1 10.8(14) . . . . ?
C1 P1 O1 Sn1 133.1(2) . . . . ?
C7 P1 O1 Sn1 -104.6(2) . . . . ?
C16 Sn1 O1 P1 -117.8(2) . . . . ?
C28 Sn1 O1 P1 5.2(2) . . . . ?
C22 Sn1 O1 P1 121.9(2) . . . . ?
Cl1 Sn1 O1 P1 -101.9(19) . . . . ?
O1 P1 O2 C13 56(3) . . . . ?
N1 P1 O2 C13 -176(100) . . . . ?
C1 P1 O2 C13 -68(3) . . . . ?
C7 P1 O2 C13 177(2) . . . . ?
O1 P1 N1 C13 56(3) . . . . ?
O2 P1 N1 C13 4(100) . . . . ?
C1 P1 N1 C13 -68(3) . . . . ?
C7 P1 N1 C13 177(3) . . . . ?
O1 P1 C1 C6 21.85(15) . . . . ?
O2 P1 C1 C6 149.5(11) . . . . ?
N1 P1 C1 C6 150.2(13) . . . . ?
C7 P1 C1 C6 -100.92(14) . . . . ?
O1 P1 C1 C2 -160.12(13) . . . . ?
O2 P1 C1 C2 -32.4(11) . . . . ?
N1 P1 C1 C2 -31.8(13) . . . . ?
C7 P1 C1 C2 77.11(15) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
P1 C1 C2 C3 -177.43(13) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C2 C1 C6 C5 -2.0(3) . . . . ?
P1 C1 C6 C5 176.08(14) . . . . ?
O1 P1 C7 C8 167.53(13) . . . . ?
O2 P1 C7 C8 42.3(11) . . . . ?
N1 P1 C7 C8 42.2(13) . . . . ?
C1 P1 C7 C8 -70.63(15) . . . . ?
O1 P1 C7 C12 -11.57(15) . . . . ?
O2 P1 C7 C12 -136.8(11) . . . . ?
N1 P1 C7 C12 -136.9(13) . . . . ?
C1 P1 C7 C12 110.27(14) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
P1 C7 C8 C9 -178.87(13) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
P1 C7 C12 C11 178.78(14) . . . . ?
P1 N1 C13 C14 11(4) . . . . ?
P1 N1 C13 C15 -168.9(19) . . . . ?
P1 N1 C13 O2 -1(79) . . . . ?
P1 O2 C13 C14 11(3) . . . . ?
P1 O2 C13 C15 -168.8(17) . . . . ?
P1 O2 C13 N1 179(100) . . . . ?
C15 C13 C14 C15 0.3(3) . . . 3_575 ?
N1 C13 C14 C15 -179.9(18) . . . 3_575 ?
O2 C13 C14 C15 -179.4(14) . . . 3_575 ?
C14 C13 C15 C14 -0.3(3) . . . 3_575 ?
N1 C13 C15 C14 179.9(17) . . . 3_575 ?
O2 C13 C15 C14 179.4(14) . . . 3_575 ?
C28 Sn1 C16 C21 -178.86(13) . . . . ?
C22 Sn1 C16 C21 -20.28(17) . . . . ?
O1 Sn1 C16 C21 -98.68(14) . . . . ?
Cl1 Sn1 C16 C21 81.58(14) . . . . ?
C28 Sn1 C16 C17 0.51(17) . . . . ?
C22 Sn1 C16 C17 159.09(13) . . . . ?
O1 Sn1 C16 C17 80.69(14) . . . . ?
Cl1 Sn1 C16 C17 -99.05(14) . . . . ?
C21 C16 C17 C18 0.5(3) . . . . ?
Sn1 C16 C17 C18 -178.92(14) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
Sn1 C16 C21 C20 179.60(14) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C16 Sn1 C22 C23 -10.75(16) . . . . ?
C28 Sn1 C22 C23 149.12(13) . . . . ?
O1 Sn1 C22 C23 67.93(14) . . . . ?
Cl1 Sn1 C22 C23 -111.41(13) . . . . ?
C16 Sn1 C22 C27 174.86(13) . . . . ?
C28 Sn1 C22 C27 -25.28(16) . . . . ?
O1 Sn1 C22 C27 -106.46(14) . . . . ?
Cl1 Sn1 C22 C27 74.20(14) . . . . ?
C27 C22 C23 C24 0.8(3) . . . . ?
Sn1 C22 C23 C24 -173.65(14) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C23 C22 C27 C26 -0.8(3) . . . . ?
Sn1 C22 C27 C26 173.85(15) . . . . ?
C16 Sn1 C28 C29 131.98(13) . . . . ?
C22 Sn1 C28 C29 -27.23(16) . . . . ?
O1 Sn1 C28 C29 52.67(14) . . . . ?
Cl1 Sn1 C28 C29 -128.24(13) . . . . ?
C16 Sn1 C28 C33 -51.24(16) . . . . ?
C22 Sn1 C28 C33 149.55(14) . . . . ?
O1 Sn1 C28 C33 -130.55(15) . . . . ?
Cl1 Sn1 C28 C33 48.54(14) . . . . ?
C33 C28 C29 C30 -1.1(3) . . . . ?
Sn1 C28 C29 C30 175.76(14) . . . . ?
C28 C29 C30 C31 1.4(3) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C31 C32 C33 C28 1.3(3) . . . . ?
C29 C28 C33 C32 -0.3(3) . . . . ?
Sn1 C28 C33 C32 -177.15(15) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.070

_vrf_PLAT420_Ag16                
;
PROBLEM: D-H Without Acceptor      *O2     -  *H1N    ...          ?
RESPONSE: The ligand molecule in a crystal occupies a special position - the 
inversion center, so the positions of the nitrogen atom of the NH group and 
the oxygen atom -O(2)- almost coincide. As a result, in the independent part 
of the molecule - half of it - these groups are disordered by two positions 
with equal occupancies 0.5:0.5.
;
####################################################################### 
# 
# 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_ag17
_database_code_depnum_ccdc_archive 'CCDC 990943'
_audit_update_record             
;
2015-01-09 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H62 Cl2 N4 O4 P2 Sn2'
_chemical_formula_sum            'C68 H62 Cl2 N4 O4 P2 Sn2'
_chemical_formula_weight         1369.48

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'
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   20.193(3)
_cell_length_b                   9.5523(16)
_cell_length_c                   16.433(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.235(3)
_cell_angle_gamma                90.00
_cell_volume                     3072.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    315
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25602
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5347
_reflns_number_gt                3786
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+3.6284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5347
_refine_ls_number_parameters     370
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.281644(14) 0.30764(3) 0.165345(17) 0.02397(7) Uani 1 1 d . . .
Cl1 Cl 0.31114(6) 0.19404(13) 0.30797(6) 0.0356(3) Uani 1 1 d . . .
P1 P 0.24540(6) 0.46207(13) -0.05228(7) 0.0310(3) Uani 1 1 d U . .
O1 O 0.25037(14) 0.4008(3) 0.03143(16) 0.0299(8) Uani 1 1 d . . .
N2 N 0.2287(2) 0.3544(4) -0.1317(2) 0.0433(12) Uani 1 1 d . . .
H2N H 0.2533 0.3652 -0.1687 0.052 Uiso 1 1 calc R . .
N1 N 0.3101(2) 0.5422(6) -0.0624(2) 0.0674(15) Uani 1 1 d . . .
H1N H 0.3141 0.5531 -0.1141 0.081 Uiso 1 1 d R . .
O2 O 0.1757(2) 0.5479(5) -0.0760(2) 0.0792(13) Uani 1 1 d U . .
C1 C 0.1747(2) 0.2928(4) 0.1506(2) 0.0259(10) Uani 1 1 d . . .
C2 C 0.1312(2) 0.2283(4) 0.0837(3) 0.0335(12) Uani 1 1 d . . .
H2B H 0.1492 0.1857 0.0415 0.040 Uiso 1 1 calc R . .
C3 C 0.0614(2) 0.2244(5) 0.0768(3) 0.0465(16) Uani 1 1 d . . .
H3A H 0.0323 0.1782 0.0303 0.056 Uiso 1 1 calc R . .
C4 C 0.0341(2) 0.2865(6) 0.1362(3) 0.0481(15) Uani 1 1 d . . .
H4A H -0.0138 0.2839 0.1310 0.058 Uiso 1 1 calc R . .
C5 C 0.0775(2) 0.3543(6) 0.2050(3) 0.0487(15) Uani 1 1 d . . .
H5A H 0.0593 0.3994 0.2462 0.058 Uiso 1 1 calc R . .
C6 C 0.1468(2) 0.3543(5) 0.2116(3) 0.0382(13) Uani 1 1 d . . .
H6A H 0.1764 0.3973 0.2590 0.046 Uiso 1 1 calc R . .
C7 C 0.3268(2) 0.5034(5) 0.2114(2) 0.0257(11) Uani 1 1 d . . .
C8 C 0.3919(2) 0.5088(5) 0.2653(3) 0.0408(14) Uani 1 1 d . . .
H8A H 0.4166 0.4246 0.2817 0.049 Uiso 1 1 calc R . .
C9 C 0.4212(3) 0.6377(6) 0.2955(3) 0.0537(16) Uani 1 1 d . . .
H9A H 0.4654 0.6407 0.3327 0.064 Uiso 1 1 calc R . .
C10 C 0.3861(3) 0.7582(5) 0.2713(3) 0.0442(14) Uani 1 1 d . . .
H10A H 0.4061 0.8454 0.2918 0.053 Uiso 1 1 calc R . .
C11 C 0.3225(2) 0.7558(5) 0.2178(3) 0.0375(13) Uani 1 1 d . . .
H11A H 0.2990 0.8411 0.2006 0.045 Uiso 1 1 calc R . .
C12 C 0.2917(2) 0.6273(5) 0.1883(3) 0.0333(12) Uani 1 1 d . . .
H12A H 0.2469 0.6256 0.1525 0.040 Uiso 1 1 calc R . .
C13 C 0.3430(2) 0.1631(4) 0.1167(2) 0.0233(10) Uani 1 1 d . . .
C14 C 0.4059(2) 0.1206(5) 0.1673(3) 0.0349(12) Uani 1 1 d . . .
H14A H 0.4196 0.1507 0.2241 0.042 Uiso 1 1 calc R . .
C15 C 0.4480(2) 0.0350(5) 0.1351(3) 0.0431(14) Uani 1 1 d . . .
H15A H 0.4914 0.0095 0.1696 0.052 Uiso 1 1 calc R . .
C16 C 0.4288(2) -0.0142(5) 0.0544(3) 0.0414(13) Uani 1 1 d . . .
H16A H 0.4583 -0.0739 0.0333 0.050 Uiso 1 1 calc R . .
C17 C 0.3668(2) 0.0237(5) 0.0046(3) 0.0413(14) Uani 1 1 d . . .
H17A H 0.3527 -0.0111 -0.0512 0.050 Uiso 1 1 calc R . .
C18 C 0.3238(2) 0.1135(5) 0.0354(3) 0.0344(12) Uani 1 1 d . . .
H18A H 0.2810 0.1405 0.0000 0.041 Uiso 1 1 calc R . .
C19 C 0.1801(2) 0.2469(6) -0.1482(3) 0.0442(15) Uani 1 1 d . . .
C20 C 0.1133(3) 0.2643(7) -0.1426(3) 0.0550(17) Uani 1 1 d . . .
H20A H 0.0986 0.3526 -0.1269 0.066 Uiso 1 1 calc R . .
C21 C 0.0675(3) 0.1527(8) -0.1597(4) 0.072(2) Uani 1 1 d . . .
H21A H 0.0216 0.1653 -0.1561 0.086 Uiso 1 1 calc R . .
C22 C 0.0884(3) 0.0254(7) -0.1816(4) 0.0656(19) Uani 1 1 d . . .
H22A H 0.0573 -0.0508 -0.1920 0.079 Uiso 1 1 calc R . .
C23 C 0.1535(3) 0.0065(7) -0.1888(3) 0.0580(18) Uani 1 1 d . . .
H23A H 0.1670 -0.0818 -0.2060 0.070 Uiso 1 1 calc R . .
C24 C 0.2001(3) 0.1145(7) -0.1714(3) 0.0521(17) Uani 1 1 d . . .
H24A H 0.2458 0.0996 -0.1750 0.062 Uiso 1 1 calc R . .
C25 C 0.1629(3) 0.6452(6) -0.0172(3) 0.0527(15) Uani 1 1 d U . .
C26 C 0.1884(3) 0.7766(7) -0.0100(5) 0.083(2) Uani 1 1 d . . .
H26A H 0.2186 0.8055 -0.0430 0.099 Uiso 1 1 calc R . .
C27 C 0.1710(4) 0.8651(7) 0.0436(5) 0.083(3) Uani 1 1 d U . .
H27A H 0.1889 0.9574 0.0467 0.099 Uiso 1 1 calc R . .
C28 C 0.1292(3) 0.8320(7) 0.0943(4) 0.083(2) Uani 1 1 d U . .
H28A H 0.1195 0.8976 0.1332 0.099 Uiso 1 1 calc R . .
C29 C 0.1000(2) 0.6924(7) 0.0862(3) 0.0596(17) Uani 1 1 d . . .
H29A H 0.0695 0.6636 0.1186 0.071 Uiso 1 1 calc R . .
C30 C 0.1186(2) 0.6027(5) 0.0293(3) 0.0433(14) Uani 1 1 d . . .
H30A H 0.1004 0.5105 0.0223 0.052 Uiso 1 1 calc R . .
C31 C 0.3649(3) 0.6007(6) 0.0034(3) 0.0551(16) Uani 1 1 d . . .
H31A H 0.3562 0.5773 0.0585 0.066 Uiso 1 1 calc R . .
H31B H 0.3639 0.7039 -0.0021 0.066 Uiso 1 1 calc R . .
C32 C 0.4342(3) 0.5500(6) 0.0019(3) 0.0457(14) Uani 1 1 d . . .
C33 C 0.4780(3) 0.6309(6) -0.0341(3) 0.0459(14) Uani 1 1 d . . .
H33A H 0.4634 0.7200 -0.0575 0.055 Uiso 1 1 calc R . .
C34 C 0.5415(3) 0.5815(6) -0.0355(3) 0.0497(15) Uani 1 1 d . . .
H34A H 0.5702 0.6380 -0.0600 0.060 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Sn1 C1 2.117(4) . ?
Sn1 C7 2.136(4) . ?
Sn1 C13 2.137(4) . ?
Sn1 O1 2.313(3) . ?
Sn1 Cl1 2.5177(11) . ?
P1 O1 1.475(3) . ?
P1 N1 1.559(5) . ?
P1 O2 1.593(4) . ?
P1 N2 1.630(4) . ?
N2 C19 1.401(7) . ?
N2 H2N 0.8800 . ?
N1 C31 1.454(6) . ?
N1 H1N 0.8790 . ?
O2 C25 1.410(6) . ?
C1 C2 1.373(6) . ?
C1 C6 1.395(6) . ?
C2 C3 1.386(7) . ?
C2 H2B 0.9500 . ?
C3 C4 1.370(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.407(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.384(6) . ?
C7 C8 1.395(6) . ?
C8 C9 1.403(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.360(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.366(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.408(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.381(6) . ?
C13 C14 1.396(6) . ?
C14 C15 1.377(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.371(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.366(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.401(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(7) . ?
C19 C24 1.408(8) . ?
C20 C21 1.394(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.365(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.360(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.377(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.351(9) . ?
C25 C30 1.372(8) . ?
C26 C27 1.328(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.361(11) . ?
C27 H27A 0.9500 . ?
C28 C29 1.451(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.486(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.410(7) . ?
C32 C34 1.411(7) 3_665 ?
C33 C34 1.372(8) . ?
C33 H33A 0.9500 . ?
C34 C32 1.411(7) 3_665 ?
C34 H34A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sn1 C7 115.67(16) . . ?
C1 Sn1 C13 125.64(15) . . ?
C7 Sn1 C13 117.54(15) . . ?
C1 Sn1 O1 83.38(13) . . ?
C7 Sn1 O1 89.63(13) . . ?
C13 Sn1 O1 86.58(13) . . ?
C1 Sn1 Cl1 94.52(11) . . ?
C7 Sn1 Cl1 93.70(11) . . ?
C13 Sn1 Cl1 92.50(11) . . ?
O1 Sn1 Cl1 176.60(8) . . ?
O1 P1 N1 115.3(2) . . ?
O1 P1 O2 106.60(19) . . ?
N1 P1 O2 115.8(3) . . ?
O1 P1 N2 116.7(2) . . ?
N1 P1 N2 103.7(2) . . ?
O2 P1 N2 97.6(2) . . ?
P1 O1 Sn1 168.44(18) . . ?
C19 N2 P1 127.9(3) . . ?
C19 N2 H2N 116.0 . . ?
P1 N2 H2N 116.0 . . ?
C31 N1 P1 127.8(4) . . ?
C31 N1 H1N 116.1 . . ?
P1 N1 H1N 116.1 . . ?
C25 O2 P1 118.2(3) . . ?
C2 C1 C6 118.1(4) . . ?
C2 C1 Sn1 123.8(3) . . ?
C6 C1 Sn1 118.1(3) . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 H2B 119.4 . . ?
C3 C2 H2B 119.4 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C1 121.7(4) . . ?
C5 C6 H6A 119.2 . . ?
C1 C6 H6A 119.2 . . ?
C12 C7 C8 118.8(4) . . ?
C12 C7 Sn1 120.4(3) . . ?
C8 C7 Sn1 120.7(3) . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C7 C12 C11 119.9(4) . . ?
C7 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C18 C13 C14 118.4(4) . . ?
C18 C13 Sn1 122.2(3) . . ?
C14 C13 Sn1 119.4(3) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C13 C18 C17 120.5(4) . . ?
C13 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C20 C19 N2 123.2(5) . . ?
C20 C19 C24 118.3(5) . . ?
N2 C19 C24 118.5(5) . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 120.5(6) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C19 120.2(5) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
C26 C25 C30 120.9(6) . . ?
C26 C25 O2 122.8(6) . . ?
C30 C25 O2 116.1(5) . . ?
C27 C26 C25 119.4(7) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 124.3(7) . . ?
C26 C27 H27A 117.9 . . ?
C28 C27 H27A 117.9 . . ?
C27 C28 C29 117.2(6) . . ?
C27 C28 H28A 121.4 . . ?
C29 C28 H28A 121.4 . . ?
C30 C29 C28 117.3(5) . . ?
C30 C29 H29A 121.4 . . ?
C28 C29 H29A 121.4 . . ?
C25 C30 C29 120.9(5) . . ?
C25 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
N1 C31 C32 114.2(5) . . ?
N1 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N1 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C34 117.3(5) . 3_665 ?
C33 C32 C31 121.3(5) . . ?
C34 C32 C31 121.5(5) 3_665 . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C32 122.4(5) . 3_665 ?
C33 C34 H34A 118.8 . . ?
C32 C34 H34A 118.8 3_665 . ?

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
N1 P1 O1 Sn1 -21.6(10) . . . . ?
O2 P1 O1 Sn1 -151.6(9) . . . . ?
N2 P1 O1 Sn1 100.6(9) . . . . ?
C1 Sn1 O1 P1 -179.2(10) . . . . ?
C7 Sn1 O1 P1 64.9(9) . . . . ?
C13 Sn1 O1 P1 -52.7(9) . . . . ?
O1 P1 N2 C19 44.5(5) . . . . ?
N1 P1 N2 C19 172.5(4) . . . . ?
O2 P1 N2 C19 -68.5(5) . . . . ?
O1 P1 N1 C31 -20.7(6) . . . . ?
O2 P1 N1 C31 104.8(5) . . . . ?
N2 P1 N1 C31 -149.5(5) . . . . ?
O1 P1 O2 C25 51.1(5) . . . . ?
N1 P1 O2 C25 -78.7(5) . . . . ?
N2 P1 O2 C25 172.0(4) . . . . ?
C7 Sn1 C1 C2 139.5(3) . . . . ?
C13 Sn1 C1 C2 -27.9(4) . . . . ?
O1 Sn1 C1 C2 53.1(4) . . . . ?
Cl1 Sn1 C1 C2 -124.2(4) . . . . ?
C7 Sn1 C1 C6 -39.4(4) . . . . ?
C13 Sn1 C1 C6 153.3(3) . . . . ?
O1 Sn1 C1 C6 -125.7(4) . . . . ?
Cl1 Sn1 C1 C6 57.0(3) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
Sn1 C1 C2 C3 -178.7(3) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C4 C5 C6 C1 2.1(8) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
Sn1 C1 C6 C5 177.3(4) . . . . ?
C1 Sn1 C7 C12 -35.6(4) . . . . ?
C13 Sn1 C7 C12 132.8(3) . . . . ?
O1 Sn1 C7 C12 46.9(4) . . . . ?
Cl1 Sn1 C7 C12 -132.4(3) . . . . ?
C1 Sn1 C7 C8 144.4(4) . . . . ?
C13 Sn1 C7 C8 -47.1(4) . . . . ?
O1 Sn1 C7 C8 -133.1(4) . . . . ?
Cl1 Sn1 C7 C8 47.6(4) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
Sn1 C7 C8 C9 -179.9(4) . . . . ?
C7 C8 C9 C10 -0.8(8) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C8 C7 C12 C11 1.2(7) . . . . ?
Sn1 C7 C12 C11 -178.8(3) . . . . ?
C10 C11 C12 C7 -1.9(7) . . . . ?
C1 Sn1 C13 C18 45.7(4) . . . . ?
C7 Sn1 C13 C18 -121.4(3) . . . . ?
O1 Sn1 C13 C18 -33.7(3) . . . . ?
Cl1 Sn1 C13 C18 143.1(3) . . . . ?
C1 Sn1 C13 C14 -136.6(3) . . . . ?
C7 Sn1 C13 C14 56.2(4) . . . . ?
O1 Sn1 C13 C14 144.0(3) . . . . ?
Cl1 Sn1 C13 C14 -39.3(3) . . . . ?
C18 C13 C14 C15 2.1(7) . . . . ?
Sn1 C13 C14 C15 -175.6(4) . . . . ?
C13 C14 C15 C16 -2.2(8) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C14 C13 C18 C17 -0.5(7) . . . . ?
Sn1 C13 C18 C17 177.1(3) . . . . ?
C16 C17 C18 C13 -1.0(7) . . . . ?
P1 N2 C19 C20 46.6(6) . . . . ?
P1 N2 C19 C24 -133.0(4) . . . . ?
N2 C19 C20 C21 -179.8(5) . . . . ?
C24 C19 C20 C21 -0.2(7) . . . . ?
C19 C20 C21 C22 0.4(9) . . . . ?
C20 C21 C22 C23 -1.4(9) . . . . ?
C21 C22 C23 C24 2.2(9) . . . . ?
C22 C23 C24 C19 -1.9(8) . . . . ?
C20 C19 C24 C23 0.9(7) . . . . ?
N2 C19 C24 C23 -179.5(4) . . . . ?
P1 O2 C25 C26 82.7(6) . . . . ?
P1 O2 C25 C30 -101.8(5) . . . . ?
C30 C25 C26 C27 0.9(9) . . . . ?
O2 C25 C26 C27 176.2(6) . . . . ?
C25 C26 C27 C28 1.2(11) . . . . ?
C26 C27 C28 C29 -2.5(10) . . . . ?
C27 C28 C29 C30 1.8(8) . . . . ?
C26 C25 C30 C29 -1.4(8) . . . . ?
O2 C25 C30 C29 -177.1(4) . . . . ?
C28 C29 C30 C25 0.1(7) . . . . ?
P1 N1 C31 C32 124.5(5) . . . . ?
N1 C31 C32 C33 99.3(6) . . . . ?
N1 C31 C32 C34 -79.9(6) . . . 3_665 ?
C34 C32 C33 C34 -0.2(7) 3_665 . . . ?
C31 C32 C33 C34 -179.4(4) . . . . ?
C32 C33 C34 C32 0.2(8) . . . 3_665 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.109
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_S3
_database_code_depnum_ccdc_archive 'CCDC 990944'
_audit_update_record             
;
2014-04-22 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
#==============================================================================
# 5. CHEMICAL DATA
#==============================================================================
_chemical_name_systematic        
;
 Mu-(1,3-phenylenebis(methylene) tetraphenyl diphosphoramidate) Bis(chlorotriphenyltin(IV))
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H60 Cl2 N2 O6 P2 Sn2'
_chemical_formula_sum            'C68 H60 Cl2 N2 O6 P2 Sn2'
_chemical_formula_weight         1371.40

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#=============================================================================
# 6. CRYSTAL DATA
#=============================================================================

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   19.1057(8)
_cell_length_b                   10.0612(4)
_cell_length_c                   16.6443(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.540(3)
_cell_angle_gamma                90.00
_cell_volume                     3155.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    33861
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      29.58

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_process_details   'Stoe XRed32 1.31, Stoe (2005)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0370
-1 0 0 0.1060
-4 1 -3 0.2300
0 -1 0 0.1320
-4 7 1 0.2000
-6 -1 8 0.2040
0 0 -1 0.3050
3 4 -5 0.2840
-1 6 3 0.1650
2 -4 -7 0.2560

_exptl_special_details           
;
Only the {100} pinacoid, and the (0,-1,0) and (0,0,-1) pedions
are natural faces. The other faces were chosen such as to
approximate the crystal volume as closely as possible.
;

#==============================================================================
# 7. EXPERIMENTAL DATA
#==============================================================================

_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           55
_diffrn_source_current           43
_diffrn_source_power             2.365
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.8 mm diameter'
_diffrn_ambient_temperature      292
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 180 frames, detector distance = 130 mm
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28755
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         29.41
_reflns_number_total             8519
_reflns_number_gt                6515
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'X_Area, 1.36 (Stoe, 2006)'
_computing_cell_refinement       'X_Area, 1.36 (Stoe, 2006)'
_computing_data_reduction        'X_Area, 1.36 (Stoe, 2006)'
_computing_structure_solution    'DIRDIF, Release 2008.3 (2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL, (Bruker, 1996)'
_computing_publication_material  'Bruker SHELXTL, PLATON (Spek, 2001)'

#==============================================================================
# 8. REFINEMENT DATA
#==============================================================================

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0298P)²+0.6180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00037(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8519
_refine_ls_number_parameters     377
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

#==============================================================================
#             9. Atomic Co-ordinates and Displacement Parameters              =
#==============================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.207915(7) 0.206638(12) 0.529889(7) 0.04390(5) Uani 1 1 d . . .
Cl1 Cl 0.17040(4) 0.29812(6) 0.65404(3) 0.07388(16) Uani 1 1 d . . .
P1 P 0.25512(2) 0.05575(6) 0.32843(3) 0.04906(11) Uani 1 1 d . . .
O2 O 0.32702(7) -0.02556(16) 0.33629(9) 0.0620(4) Uani 1 1 d . . .
O3 O 0.26686(9) 0.1537(2) 0.25809(9) 0.0720(4) Uani 1 1 d . . .
O1 O 0.24515(6) 0.11718(13) 0.40519(7) 0.0471(3) Uani 1 1 d . . .
N4 N 0.19044(10) -0.0349(3) 0.28784(13) 0.0776(6) Uani 1 1 d D . .
H400 H 0.1902(15) -0.068(3) 0.2398(8) 0.090(9) Uiso 1 1 d D . .
C6 C 0.38173(16) 0.2551(4) 0.3063(3) 0.1131(13) Uani 1 1 d . . .
H6 H 0.3984 0.1785 0.3344 0.136 Uiso 1 1 calc R . .
C21 C 0.36341(13) 0.2928(3) 0.53108(18) 0.0731(6) Uani 1 1 d . . .
H21 H 0.3448 0.3409 0.4847 0.088 Uiso 1 1 calc R . .
C28 C 0.16481(10) 0.01468(19) 0.54366(10) 0.0468(4) Uani 1 1 d . . .
C29 C 0.09684(12) 0.0001(3) 0.56155(14) 0.0639(5) Uani 1 1 d . . .
H29 H 0.0701 0.0753 0.5685 0.077 Uiso 1 1 calc R . .
C25 C 0.08278(16) 0.5413(2) 0.34523(18) 0.0803(8) Uani 1 1 d . . .
H25 H 0.0588 0.6044 0.3102 0.096 Uiso 1 1 calc R . .
C41 C 0.12691(11) -0.0671(2) 0.32135(15) 0.0639(6) Uani 1 1 d . . .
H41B H 0.1357 -0.0485 0.3793 0.077 Uiso 1 1 calc R . .
H41A H 0.1177 -0.1616 0.3146 0.077 Uiso 1 1 calc R . .
C1 C 0.31488(13) 0.2601(3) 0.26405(13) 0.0672(6) Uani 1 1 d . . .
C20 C 0.43624(15) 0.2956(3) 0.5600(2) 0.0955(9) Uani 1 1 d . . .
H20 H 0.4660 0.3466 0.5335 0.115 Uiso 1 1 calc R . .
C22 C 0.15470(10) 0.35370(18) 0.45030(11) 0.0456(4) Uani 1 1 d . . .
C17 C 0.34833(13) 0.1465(3) 0.63876(14) 0.0777(7) Uani 1 1 d . . .
H17 H 0.3191 0.0954 0.6659 0.093 Uiso 1 1 calc R . .
C30 C 0.06845(14) -0.1240(3) 0.56918(17) 0.0821(8) Uani 1 1 d . . .
H30 H 0.0228 -0.1324 0.5810 0.099 Uiso 1 1 calc R . .
C16 C 0.31893(10) 0.2194(2) 0.57082(12) 0.0518(4) Uani 1 1 d . . .
C14 C 0.0000 -0.0586(3) 0.2500 0.0452(5) Uani 1 2 d S . .
H14 H 0.0000 -0.1510 0.2500 0.054 Uiso 1 2 calc SR . .
C13 C 0.06153(10) 0.00829(19) 0.28274(11) 0.0460(4) Uani 1 1 d . . .
C2 C 0.29055(17) 0.3740(4) 0.22297(17) 0.0911(9) Uani 1 1 d . . .
H2 H 0.2444 0.3786 0.1947 0.109 Uiso 1 1 calc R . .
C10 C 0.3808(2) -0.3025(4) 0.5194(3) 0.1186(14) Uani 1 1 d . . .
H10 H 0.3926 -0.3658 0.5601 0.142 Uiso 1 1 calc R . .
C7 C 0.34428(11) -0.1195(2) 0.39927(15) 0.0613(5) Uani 1 1 d . . .
C31 C 0.10732(17) -0.2350(3) 0.55941(19) 0.0870(8) Uani 1 1 d . . .
H31 H 0.0879 -0.3188 0.5642 0.104 Uiso 1 1 calc R . .
C18 C 0.42007(16) 0.1487(4) 0.66640(18) 0.1016(10) Uani 1 1 d . . .
H18 H 0.4391 0.0993 0.7120 0.122 Uiso 1 1 calc R . .
C19 C 0.46357(15) 0.2235(4) 0.6270(2) 0.0970(10) Uani 1 1 d . . .
H19 H 0.5122 0.2251 0.6461 0.116 Uiso 1 1 calc R . .
C23 C 0.18555(12) 0.4102(2) 0.38920(13) 0.0588(5) Uani 1 1 d . . .
H23 H 0.2310 0.3842 0.3826 0.071 Uiso 1 1 calc R . .
C40 C 0.0000 0.2134(3) 0.2500 0.0745(9) Uani 1 2 d S . .
H40 H 0.0000 0.3058 0.2500 0.089 Uiso 1 2 calc SR . .
C32 C 0.17516(16) -0.2234(2) 0.54253(18) 0.0784(7) Uani 1 1 d . . .
H32 H 0.2016 -0.2991 0.5360 0.094 Uiso 1 1 calc R . .
C12 C 0.38605(13) -0.0800(3) 0.47004(16) 0.0714(6) Uani 1 1 d . . .
H12 H 0.4017 0.0074 0.4769 0.086 Uiso 1 1 calc R . .
C24 C 0.14986(16) 0.5049(3) 0.33745(16) 0.0769(7) Uani 1 1 d . . .
H24 H 0.1718 0.5436 0.2974 0.085(8) Uiso 1 1 calc R . .
C5 C 0.4250(2) 0.3656(5) 0.3069(3) 0.1414(17) Uani 1 1 d . . .
H5 H 0.4709 0.3631 0.3361 0.170 Uiso 1 1 calc R . .
C33 C 0.20375(12) -0.0984(2) 0.53533(14) 0.0609(5) Uani 1 1 d . . .
H33 H 0.2499 -0.0906 0.5247 0.073 Uiso 1 1 calc R . .
C15 C 0.06080(12) 0.1457(2) 0.28171(14) 0.0623(5) Uani 1 1 d . . .
H15 H 0.1017 0.1926 0.3026 0.075 Uiso 1 1 calc R . .
C26 C 0.05043(14) 0.4852(3) 0.40482(19) 0.0787(7) Uani 1 1 d . . .
H26 H 0.0043 0.5095 0.4096 0.094 Uiso 1 1 calc R . .
C8 C 0.32125(16) -0.2458(3) 0.3864(3) 0.0981(10) Uani 1 1 d . . .
H8 H 0.2934 -0.2705 0.3374 0.118 Uiso 1 1 calc R . .
C3 C 0.3356(3) 0.4809(4) 0.2244(2) 0.1123(12) Uani 1 1 d . . .
H3 H 0.3198 0.5577 0.1959 0.135 Uiso 1 1 calc R . .
C27 C 0.08624(12) 0.3928(2) 0.45768(14) 0.0626(5) Uani 1 1 d . . .
H27 H 0.0644 0.3565 0.4986 0.075 Uiso 1 1 calc R . .
C9 C 0.3401(2) -0.3362(4) 0.4475(4) 0.1326(16) Uani 1 1 d . . .
H9 H 0.3245 -0.4235 0.4395 0.159 Uiso 1 1 calc R . .
C4 C 0.4017(3) 0.4761(4) 0.2662(3) 0.1230(13) Uani 1 1 d . . .
H4 H 0.4314 0.5494 0.2669 0.148 Uiso 1 1 calc R . .
C11 C 0.40458(17) -0.1732(4) 0.5313(2) 0.0996(10) Uani 1 1 d . . .
H11 H 0.4328 -0.1487 0.5801 0.119 Uiso 1 1 calc R . .

#==============================================================================
#                     10. Anisotropic Displacement Parameters                 =
#==============================================================================


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

#==============================================================================
#                               11. Bond Lengths                              =
#==============================================================================

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
Sn1 C16 2.1215(19) . ?
Sn1 C28 2.1268(19) . ?
Sn1 C22 2.1287(18) . ?
Sn1 O1 2.4725(12) . ?
Sn1 Cl1 2.4743(5) . ?
P1 O1 1.4599(12) . ?
P1 O3 1.5745(17) . ?
P1 O2 1.5855(15) . ?
P1 N4 1.594(2) . ?
O2 C7 1.409(3) . ?
O3 C1 1.402(3) . ?
N4 C41 1.454(3) . ?
N4 H400 0.865(5) . ?
C6 C1 1.353(4) . ?
C6 C5 1.385(5) . ?
C6 H6 0.9300 . ?
C21 C16 1.375(3) . ?
C21 C20 1.395(4) . ?
C21 H21 0.9300 . ?
C28 C33 1.379(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.376(4) . ?
C29 H29 0.9300 . ?
C25 C24 1.360(4) . ?
C25 C26 1.374(4) . ?
C25 H25 0.9300 . ?
C41 C13 1.511(3) . ?
C41 H41B 0.9700 . ?
C41 H41A 0.9700 . ?
C1 C2 1.375(4) . ?
C20 C19 1.359(5) . ?
C20 H20 0.9300 . ?
C22 C23 1.379(3) . ?
C22 C27 1.391(3) . ?
C17 C18 1.372(4) . ?
C17 C16 1.386(3) . ?
C17 H17 0.9300 . ?
C30 C31 1.365(4) . ?
C30 H30 0.9300 . ?
C14 C13 1.386(2) . ?
C14 C13 1.386(2) 2 ?
C14 H14 0.9300 . ?
C13 C15 1.383(3) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9300 . ?
C10 C9 1.358(6) . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C7 C8 1.350(4) . ?
C7 C12 1.368(3) . ?
C31 C32 1.376(4) . ?
C31 H31 0.9300 . ?
C18 C19 1.367(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9300 . ?
C40 C15 1.374(3) 2 ?
C40 C15 1.374(3) . ?
C40 H40 0.9300 . ?
C32 C33 1.384(3) . ?
C32 H32 0.9300 . ?
C12 C11 1.387(4) . ?
C12 H12 0.9300 . ?
C24 H24 0.9300 . ?
C5 C4 1.340(5) . ?
C5 H5 0.9300 . ?
C33 H33 0.9300 . ?
C15 H15 0.9300 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9300 . ?
C8 C9 1.368(5) . ?
C8 H8 0.9300 . ?
C3 C4 1.338(6) . ?
C3 H3 0.9300 . ?
C27 H27 0.9300 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?

#==============================================================================
#                                 12. Bond Angles                             =
#==============================================================================

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
C16 Sn1 C28 113.87(8) . . ?
C16 Sn1 C22 120.45(8) . . ?
C28 Sn1 C22 123.01(7) . . ?
C16 Sn1 O1 83.11(6) . . ?
C28 Sn1 O1 86.00(6) . . ?
C22 Sn1 O1 84.54(6) . . ?
C16 Sn1 Cl1 97.00(5) . . ?
C28 Sn1 Cl1 94.41(5) . . ?
C22 Sn1 Cl1 94.97(5) . . ?
O1 Sn1 Cl1 179.48(4) . . ?
O1 P1 O3 116.18(9) . . ?
O1 P1 O2 112.53(8) . . ?
O3 P1 O2 98.98(9) . . ?
O1 P1 N4 114.13(9) . . ?
O3 P1 N4 103.83(11) . . ?
O2 P1 N4 109.88(10) . . ?
C7 O2 P1 120.00(12) . . ?
C1 O3 P1 126.66(14) . . ?
P1 O1 Sn1 170.46(8) . . ?
C41 N4 P1 127.09(16) . . ?
C41 N4 H400 113.1(19) . . ?
P1 N4 H400 119.8(19) . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C16 C21 C20 120.4(3) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C33 C28 C29 118.31(19) . . ?
C33 C28 Sn1 120.90(14) . . ?
C29 C28 Sn1 120.79(16) . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N4 C41 C13 114.1(2) . . ?
N4 C41 H41B 108.7 . . ?
C13 C41 H41B 108.7 . . ?
N4 C41 H41A 108.7 . . ?
C13 C41 H41A 108.7 . . ?
H41B C41 H41A 107.6 . . ?
C6 C1 C2 120.1(3) . . ?
C6 C1 O3 124.0(3) . . ?
C2 C1 O3 115.9(2) . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C23 C22 C27 118.13(19) . . ?
C23 C22 Sn1 121.78(15) . . ?
C27 C22 Sn1 120.07(14) . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C21 C16 C17 118.5(2) . . ?
C21 C16 Sn1 122.86(17) . . ?
C17 C16 Sn1 118.58(16) . . ?
C13 C14 C13 121.9(2) . 2 ?
C13 C14 H14 119.1 . . ?
C13 C14 H14 119.1 2 . ?
C15 C13 C14 118.33(19) . . ?
C15 C13 C41 120.89(18) . . ?
C14 C13 C41 120.74(18) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C8 C7 C12 122.6(3) . . ?
C8 C7 O2 118.9(2) . . ?
C12 C7 O2 118.5(2) . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C15 C40 C15 120.6(3) 2 . ?
C15 C40 H40 119.7 2 . ?
C15 C40 H40 119.7 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C7 C12 C11 118.6(3) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C28 C33 C32 120.9(2) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C40 C15 C13 120.4(2) . . ?
C40 C15 H15 119.8 . . ?
C13 C15 H15 119.8 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C7 C8 C9 118.0(3) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C10 C9 C8 122.1(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?

#==============================================================================
#                               13. Torsion Angles                            =
#==============================================================================

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 P1 O2 C7 50.36(17) . . . . ?
O3 P1 O2 C7 173.66(16) . . . . ?
N4 P1 O2 C7 -78.01(18) . . . . ?
O1 P1 O3 C1 49.3(2) . . . . ?
O2 P1 O3 C1 -71.4(2) . . . . ?
N4 P1 O3 C1 175.45(19) . . . . ?
O1 P1 N4 C41 -3.9(3) . . . . ?
O3 P1 N4 C41 -131.3(2) . . . . ?
O2 P1 N4 C41 123.6(2) . . . . ?
C16 Sn1 C28 C33 -33.68(18) . . . . ?
C22 Sn1 C28 C33 127.82(16) . . . . ?
O1 Sn1 C28 C33 46.97(16) . . . . ?
Cl1 Sn1 C28 C33 -133.35(16) . . . . ?
C16 Sn1 C28 C29 146.08(16) . . . . ?
C22 Sn1 C28 C29 -52.42(18) . . . . ?
O1 Sn1 C28 C29 -133.26(16) . . . . ?
Cl1 Sn1 C28 C29 46.42(16) . . . . ?
C33 C28 C29 C30 -1.3(3) . . . . ?
Sn1 C28 C29 C30 178.94(18) . . . . ?
P1 N4 C41 C13 103.9(2) . . . . ?
C5 C6 C1 C2 -0.4(6) . . . . ?
C5 C6 C1 O3 179.0(4) . . . . ?
P1 O3 C1 C6 40.7(4) . . . . ?
P1 O3 C1 C2 -139.9(2) . . . . ?
C16 C21 C20 C19 1.2(5) . . . . ?
C16 Sn1 C22 C23 37.47(18) . . . . ?
C28 Sn1 C22 C23 -122.87(16) . . . . ?
O1 Sn1 C22 C23 -41.24(16) . . . . ?
Cl1 Sn1 C22 C23 138.60(16) . . . . ?
C16 Sn1 C22 C27 -144.25(16) . . . . ?
C28 Sn1 C22 C27 55.41(18) . . . . ?
O1 Sn1 C22 C27 137.04(16) . . . . ?
Cl1 Sn1 C22 C27 -43.12(16) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C20 C21 C16 C17 -1.4(4) . . . . ?
C20 C21 C16 Sn1 -178.8(2) . . . . ?
C18 C17 C16 C21 0.8(4) . . . . ?
C18 C17 C16 Sn1 178.3(3) . . . . ?
C28 Sn1 C16 C21 141.50(18) . . . . ?
C22 Sn1 C16 C21 -20.5(2) . . . . ?
O1 Sn1 C16 C21 58.98(19) . . . . ?
Cl1 Sn1 C16 C21 -120.51(18) . . . . ?
C28 Sn1 C16 C17 -35.9(2) . . . . ?
C22 Sn1 C16 C17 162.04(18) . . . . ?
O1 Sn1 C16 C17 -118.45(19) . . . . ?
Cl1 Sn1 C16 C17 62.06(19) . . . . ?
C13 C14 C13 C15 -0.48(14) 2 . . . ?
C13 C14 C13 C41 177.3(2) 2 . . . ?
N4 C41 C13 C15 -56.7(3) . . . . ?
N4 C41 C13 C14 125.57(18) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
O3 C1 C2 C3 -178.2(3) . . . . ?
P1 O2 C7 C8 88.2(2) . . . . ?
P1 O2 C7 C12 -94.3(2) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C21 C20 C19 C18 -0.3(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C27 C22 C23 C24 1.1(3) . . . . ?
Sn1 C22 C23 C24 179.40(18) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
O2 C7 C12 C11 -178.4(2) . . . . ?
C26 C25 C24 C23 0.6(4) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C1 C6 C5 C4 -0.4(8) . . . . ?
C29 C28 C33 C32 1.6(3) . . . . ?
Sn1 C28 C33 C32 -178.58(19) . . . . ?
C31 C32 C33 C28 -1.0(4) . . . . ?
C15 C40 C15 C13 -0.49(14) 2 . . . ?
C14 C13 C15 C40 1.0(3) . . . . ?
C41 C13 C15 C40 -176.82(18) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
O2 C7 C8 C9 178.4(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C25 C26 C27 C22 -1.2(4) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
Sn1 C22 C27 C26 -178.05(18) . . . . ?
C11 C10 C9 C8 -0.5(7) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C6 C5 C4 C3 0.4(8) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C7 C12 C11 C10 0.2(4) . . . . ?

#==============================================================================
#                      14. Hydrogen Bonds Lenths and Angles                   =
#==============================================================================

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
C24 H24 Cl1 0.93 2.86 3.715(2) 152.5 4_565
N4 H400 Cl1 0.865(5) 2.714(18) 3.440(2) 142(2) 4

#==============================================================================
#                                  15. Miscellany                             =
#==============================================================================

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        29.41
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.045

#==============================================================================
#                              16. SHELX-Input-File                           =
#==============================================================================

#==============================================================================
#                              The End of the File                            =
#==============================================================================
####################################################################### 
# 
# 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_e8
_database_code_depnum_ccdc_archive 'CCDC 990945'
_audit_update_record             
;
2014-04-22 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H58 Cl2 N2 O2 P2 Sn2'
_chemical_formula_sum            'C64 H58 Cl2 N2 O2 P2 Sn2'
_chemical_formula_weight         1257.34

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.5009(4)
_cell_length_b                   11.9976(5)
_cell_length_c                   12.6149(5)
_cell_angle_alpha                65.7630(10)
_cell_angle_beta                 83.3280(10)
_cell_angle_gamma                74.3130(10)
_cell_volume                     1395.21(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      32.20

_exptl_crystal_description       prizm
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48407
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_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         2.01
_diffrn_reflns_theta_max         32.00
_reflns_number_total             9670
_reflns_number_gt                9102
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0211P)²+0.5711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9670
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0445
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.804581(6) 0.482392(6) 0.806220(5) 0.01119(2) Uani 1 1 d . . .
Cl1 Cl 0.83079(2) 0.65861(2) 0.85330(2) 0.01693(4) Uani 1 1 d . . .
P1 P 0.82521(2) 0.17722(2) 0.78761(2) 0.01152(4) Uani 1 1 d . . .
O1 O 0.77670(7) 0.31373(7) 0.76889(6) 0.01506(13) Uani 1 1 d . . .
N1 N 0.91856(8) 0.08075(8) 0.90221(7) 0.01349(14) Uani 1 1 d . . .
C1 C 0.66098(10) 0.59883(9) 0.67229(8) 0.01341(16) Uani 1 1 d . . .
C2 C 0.65784(11) 0.72704(10) 0.61317(9) 0.01673(18) Uani 1 1 d . . .
H2A H 0.7176 0.7612 0.6344 0.020 Uiso 1 1 calc R . .
C3 C 0.56792(12) 0.80541(10) 0.52327(9) 0.0207(2) Uani 1 1 d . . .
H3A H 0.5682 0.8918 0.4828 0.025 Uiso 1 1 calc R . .
C4 C 0.47827(12) 0.75715(11) 0.49317(10) 0.0222(2) Uani 1 1 d . . .
H4A H 0.4164 0.8104 0.4327 0.027 Uiso 1 1 calc R . .
C5 C 0.47949(12) 0.63041(11) 0.55203(10) 0.0225(2) Uani 1 1 d . . .
H5A H 0.4177 0.5972 0.5321 0.027 Uiso 1 1 calc R . .
C6 C 0.57078(11) 0.55148(10) 0.64027(10) 0.01844(19) Uani 1 1 d . . .
H6A H 0.5716 0.4646 0.6790 0.022 Uiso 1 1 calc R . .
C7 C 1.00754(10) 0.43999(9) 0.75820(8) 0.01298(16) Uani 1 1 d . . .
C8 C 1.04456(10) 0.41715(10) 0.65738(9) 0.01579(17) Uani 1 1 d . . .
H8A H 0.9790 0.4157 0.6123 0.019 Uiso 1 1 calc R . .
C9 C 1.17687(11) 0.39645(11) 0.62240(10) 0.0203(2) Uani 1 1 d . . .
H9A H 1.2012 0.3803 0.5542 0.024 Uiso 1 1 calc R . .
C10 C 1.27299(11) 0.39944(11) 0.68747(11) 0.0228(2) Uani 1 1 d . . .
H10A H 1.3630 0.3860 0.6633 0.027 Uiso 1 1 calc R . .
C11 C 1.23772(11) 0.42207(12) 0.78788(11) 0.0221(2) Uani 1 1 d . . .
H11A H 1.3036 0.4241 0.8323 0.027 Uiso 1 1 calc R . .
C12 C 1.10561(10) 0.44185(10) 0.82347(9) 0.01643(18) Uani 1 1 d . . .
H12A H 1.0820 0.4567 0.8924 0.020 Uiso 1 1 calc R . .
C13 C 0.74226(10) 0.38191(9) 0.97757(8) 0.01378(16) Uani 1 1 d . . .
C14 C 0.61248(11) 0.36852(10) 0.99835(10) 0.01855(19) Uani 1 1 d . . .
H14A H 0.5538 0.4008 0.9349 0.022 Uiso 1 1 calc R . .
C15 C 0.56799(13) 0.30843(11) 1.11088(11) 0.0249(2) Uani 1 1 d . . .
H15A H 0.4792 0.3009 1.1239 0.030 Uiso 1 1 calc R . .
C16 C 0.65370(14) 0.25965(11) 1.20393(10) 0.0268(2) Uani 1 1 d . . .
H16A H 0.6237 0.2186 1.2808 0.032 Uiso 1 1 calc R . .
C17 C 0.78358(14) 0.27100(11) 1.18451(10) 0.0242(2) Uani 1 1 d . . .
H17A H 0.8425 0.2367 1.2481 0.029 Uiso 1 1 calc R . .
C18 C 0.82777(11) 0.33263(10) 1.07192(9) 0.01840(19) Uani 1 1 d . . .
H18A H 0.9163 0.3411 1.0594 0.022 Uiso 1 1 calc R . .
C19 C 0.92012(10) 0.16359(9) 0.66368(8) 0.01430(17) Uani 1 1 d . . .
C20 C 0.88139(12) 0.26108(10) 0.55508(9) 0.01833(19) Uani 1 1 d . . .
H20A H 0.8101 0.3314 0.5502 0.022 Uiso 1 1 calc R . .
C21 C 0.94716(13) 0.25505(12) 0.45455(9) 0.0240(2) Uani 1 1 d . . .
H21A H 0.9206 0.3211 0.3811 0.029 Uiso 1 1 calc R . .
C22 C 1.05130(13) 0.15273(13) 0.46172(10) 0.0256(2) Uani 1 1 d . . .
H22A H 1.0960 0.1488 0.3929 0.031 Uiso 1 1 calc R . .
C23 C 1.09104(12) 0.05535(12) 0.56934(11) 0.0237(2) Uani 1 1 d . . .
H23A H 1.1632 -0.0141 0.5738 0.028 Uiso 1 1 calc R . .
C24 C 1.02475(11) 0.06011(10) 0.67030(9) 0.01801(18) Uani 1 1 d . . .
H24A H 1.0506 -0.0068 0.7435 0.022 Uiso 1 1 calc R . .
C25 C 0.68781(10) 0.10895(9) 0.80352(8) 0.01317(16) Uani 1 1 d . . .
C26 C 0.70408(11) -0.00073(10) 0.78409(10) 0.01826(19) Uani 1 1 d . . .
H26A H 0.7887 -0.0408 0.7639 0.022 Uiso 1 1 calc R . .
C27 C 0.59650(12) -0.05113(11) 0.79439(11) 0.0222(2) Uani 1 1 d . . .
H27A H 0.6073 -0.1248 0.7798 0.027 Uiso 1 1 calc R . .
C28 C 0.47296(11) 0.00601(11) 0.82599(11) 0.0216(2) Uani 1 1 d . . .
H28A H 0.3996 -0.0288 0.8330 0.026 Uiso 1 1 calc R . .
C29 C 0.45659(11) 0.11355(11) 0.84734(11) 0.0216(2) Uani 1 1 d . . .
H29A H 0.3725 0.1515 0.8703 0.026 Uiso 1 1 calc R . .
C30 C 0.56355(11) 0.16604(10) 0.83517(10) 0.01808(18) Uani 1 1 d . . .
H30A H 0.5519 0.2406 0.8484 0.022 Uiso 1 1 calc R . .
C31 C 1.04716(10) 0.10278(9) 0.91305(8) 0.01485(17) Uani 1 1 d . . .
H31A H 1.0348 0.1612 0.9526 0.018 Uiso 1 1 calc R . .
H31B H 1.0850 0.1418 0.8349 0.018 Uiso 1 1 calc R . .
C32 C 0.85883(10) 0.02226(10) 1.01722(8) 0.01506(17) Uani 1 1 d . . .
H32A H 0.7731 0.0080 1.0075 0.018 Uiso 1 1 calc R . .
H32B H 0.8425 0.0790 1.0589 0.018 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C13 2.1243(10) . ?
Sn1 C7 2.1295(10) . ?
Sn1 C1 2.1436(10) . ?
Sn1 O1 2.3531(7) . ?
Sn1 Cl1 2.5064(3) . ?
P1 O1 1.5022(8) . ?
P1 N1 1.6530(8) . ?
P1 C19 1.7956(10) . ?
P1 C25 1.7973(10) . ?
N1 C31 1.4758(13) . ?
N1 C32 1.4770(13) . ?
C1 C6 1.3968(14) . ?
C1 C2 1.3999(14) . ?
C2 C3 1.3983(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3871(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3886(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3952(15) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3990(14) . ?
C7 C12 1.4012(14) . ?
C8 C9 1.3956(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3893(17) . ?
C9 H9A 0.9500 . ?
C10 C11 1.3907(17) . ?
C10 H10A 0.9500 . ?
C11 C12 1.3954(15) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3972(14) . ?
C13 C18 1.3986(14) . ?
C14 C15 1.3932(15) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3907(19) . ?
C16 H16A 0.9500 . ?
C17 C18 1.3962(15) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.3979(15) . ?
C19 C20 1.4024(14) . ?
C20 C21 1.3911(16) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.3957(18) . ?
C22 H22A 0.9500 . ?
C23 C24 1.3935(15) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.3969(14) . ?
C25 C26 1.3979(14) . ?
C26 C27 1.3890(15) . ?
C26 H26A 0.9500 . ?
C27 C28 1.3912(16) . ?
C27 H27A 0.9500 . ?
C28 C29 1.3860(16) . ?
C28 H28A 0.9500 . ?
C29 C30 1.3945(15) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.5220(14) 2_757 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C31 1.5220(14) 2_757 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Sn1 C7 120.06(4) . . ?
C13 Sn1 C1 120.04(4) . . ?
C7 Sn1 C1 118.75(4) . . ?
C13 Sn1 O1 84.65(3) . . ?
C7 Sn1 O1 89.19(3) . . ?
C1 Sn1 O1 85.47(3) . . ?
C13 Sn1 Cl1 93.26(3) . . ?
C7 Sn1 Cl1 92.04(3) . . ?
C1 Sn1 Cl1 95.41(3) . . ?
O1 Sn1 Cl1 177.897(19) . . ?
O1 P1 N1 118.15(4) . . ?
O1 P1 C19 109.77(5) . . ?
N1 P1 C19 105.92(5) . . ?
O1 P1 C25 110.33(4) . . ?
N1 P1 C25 104.48(4) . . ?
C19 P1 C25 107.62(5) . . ?
P1 O1 Sn1 147.74(5) . . ?
C31 N1 C32 111.51(8) . . ?
C31 N1 P1 119.39(6) . . ?
C32 N1 P1 121.05(7) . . ?
C6 C1 C2 118.32(9) . . ?
C6 C1 Sn1 122.53(7) . . ?
C2 C1 Sn1 119.15(7) . . ?
C3 C2 C1 120.87(10) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 120.09(10) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 119.56(10) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 120.46(11) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 120.68(10) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
C8 C7 C12 118.86(9) . . ?
C8 C7 Sn1 120.64(7) . . ?
C12 C7 Sn1 120.40(7) . . ?
C9 C8 C7 120.62(10) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 119.93(10) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 120.12(10) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 120.03(10) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.44(10) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
C14 C13 C18 118.79(9) . . ?
C14 C13 Sn1 120.14(7) . . ?
C18 C13 Sn1 121.02(8) . . ?
C15 C14 C13 120.92(11) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 119.85(11) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 119.90(10) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C18 120.29(11) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C13 120.24(11) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
C24 C19 C20 119.65(10) . . ?
C24 C19 P1 123.51(8) . . ?
C20 C19 P1 116.79(8) . . ?
C21 C20 C19 120.15(11) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 119.94(11) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.43(11) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 119.95(11) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C19 119.87(10) . . ?
C23 C24 H24A 120.1 . . ?
C19 C24 H24A 120.1 . . ?
C30 C25 C26 119.64(9) . . ?
C30 C25 P1 119.82(8) . . ?
C26 C25 P1 120.54(8) . . ?
C27 C26 C25 119.97(10) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.17(10) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C29 C28 C27 120.16(10) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 120.03(10) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C25 120.00(10) . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
N1 C31 C32 109.36(8) . 2_757 ?
N1 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 2_757 . ?
N1 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 2_757 . ?
H31A C31 H31B 108.3 . . ?
N1 C32 C31 109.01(8) . 2_757 ?
N1 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 2_757 . ?
N1 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 2_757 . ?
H32A C32 H32B 108.3 . . ?

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
N1 P1 O1 Sn1 21.66(11) . . . . ?
C19 P1 O1 Sn1 -99.87(9) . . . . ?
C25 P1 O1 Sn1 141.69(8) . . . . ?
C13 Sn1 O1 P1 -70.60(9) . . . . ?
C7 Sn1 O1 P1 49.70(9) . . . . ?
C1 Sn1 O1 P1 168.62(9) . . . . ?
O1 P1 N1 C31 -61.65(9) . . . . ?
C19 P1 N1 C31 61.82(9) . . . . ?
C25 P1 N1 C31 175.32(8) . . . . ?
O1 P1 N1 C32 84.48(9) . . . . ?
C19 P1 N1 C32 -152.05(8) . . . . ?
C25 P1 N1 C32 -38.54(9) . . . . ?
C13 Sn1 C1 C6 -58.61(10) . . . . ?
C7 Sn1 C1 C6 109.13(9) . . . . ?
O1 Sn1 C1 C6 22.54(9) . . . . ?
Cl1 Sn1 C1 C6 -155.55(8) . . . . ?
C13 Sn1 C1 C2 122.23(8) . . . . ?
C7 Sn1 C1 C2 -70.04(9) . . . . ?
O1 Sn1 C1 C2 -156.63(8) . . . . ?
Cl1 Sn1 C1 C2 25.29(8) . . . . ?
C6 C1 C2 C3 -0.85(16) . . . . ?
Sn1 C1 C2 C3 178.35(8) . . . . ?
C1 C2 C3 C4 1.39(17) . . . . ?
C2 C3 C4 C5 -0.69(18) . . . . ?
C3 C4 C5 C6 -0.53(18) . . . . ?
C4 C5 C6 C1 1.08(18) . . . . ?
C2 C1 C6 C5 -0.38(16) . . . . ?
Sn1 C1 C6 C5 -179.55(9) . . . . ?
C13 Sn1 C7 C8 129.64(8) . . . . ?
C1 Sn1 C7 C8 -38.09(9) . . . . ?
O1 Sn1 C7 C8 46.30(8) . . . . ?
Cl1 Sn1 C7 C8 -135.40(8) . . . . ?
C13 Sn1 C7 C12 -54.13(9) . . . . ?
C1 Sn1 C7 C12 138.14(8) . . . . ?
O1 Sn1 C7 C12 -137.47(8) . . . . ?
Cl1 Sn1 C7 C12 40.83(8) . . . . ?
C12 C7 C8 C9 0.05(15) . . . . ?
Sn1 C7 C8 C9 176.34(8) . . . . ?
C7 C8 C9 C10 -0.52(16) . . . . ?
C8 C9 C10 C11 0.50(18) . . . . ?
C9 C10 C11 C12 -0.02(18) . . . . ?
C10 C11 C12 C7 -0.45(17) . . . . ?
C8 C7 C12 C11 0.43(15) . . . . ?
Sn1 C7 C12 C11 -175.87(8) . . . . ?
C7 Sn1 C13 C14 -153.45(8) . . . . ?
C1 Sn1 C13 C14 14.13(10) . . . . ?
O1 Sn1 C13 C14 -67.49(8) . . . . ?
Cl1 Sn1 C13 C14 112.30(8) . . . . ?
C7 Sn1 C13 C18 29.21(10) . . . . ?
C1 Sn1 C13 C18 -163.22(8) . . . . ?
O1 Sn1 C13 C18 115.16(8) . . . . ?
Cl1 Sn1 C13 C18 -65.05(8) . . . . ?
C18 C13 C14 C15 0.64(16) . . . . ?
Sn1 C13 C14 C15 -176.76(8) . . . . ?
C13 C14 C15 C16 -0.76(17) . . . . ?
C14 C15 C16 C17 0.03(18) . . . . ?
C15 C16 C17 C18 0.80(18) . . . . ?
C16 C17 C18 C13 -0.91(17) . . . . ?
C14 C13 C18 C17 0.19(16) . . . . ?
Sn1 C13 C18 C17 177.57(8) . . . . ?
O1 P1 C19 C24 149.62(9) . . . . ?
N1 P1 C19 C24 21.03(10) . . . . ?
C25 P1 C19 C24 -90.27(9) . . . . ?
O1 P1 C19 C20 -33.01(9) . . . . ?
N1 P1 C19 C20 -161.60(8) . . . . ?
C25 P1 C19 C20 87.09(9) . . . . ?
C24 C19 C20 C21 -0.28(15) . . . . ?
P1 C19 C20 C21 -177.75(8) . . . . ?
C19 C20 C21 C22 -0.15(16) . . . . ?
C20 C21 C22 C23 -0.07(18) . . . . ?
C21 C22 C23 C24 0.72(18) . . . . ?
C22 C23 C24 C19 -1.15(17) . . . . ?
C20 C19 C24 C23 0.93(16) . . . . ?
P1 C19 C24 C23 178.23(9) . . . . ?
O1 P1 C25 C30 -20.73(10) . . . . ?
N1 P1 C25 C30 107.23(9) . . . . ?
C19 P1 C25 C30 -140.48(8) . . . . ?
O1 P1 C25 C26 159.05(8) . . . . ?
N1 P1 C25 C26 -72.98(9) . . . . ?
C19 P1 C25 C26 39.31(10) . . . . ?
C30 C25 C26 C27 1.08(16) . . . . ?
P1 C25 C26 C27 -178.71(9) . . . . ?
C25 C26 C27 C28 -1.12(18) . . . . ?
C26 C27 C28 C29 0.01(19) . . . . ?
C27 C28 C29 C30 1.13(19) . . . . ?
C28 C29 C30 C25 -1.16(18) . . . . ?
C26 C25 C30 C29 0.06(16) . . . . ?
P1 C25 C30 C29 179.85(9) . . . . ?
C32 N1 C31 C32 59.36(12) . . . 2_757 ?
P1 N1 C31 C32 -151.51(7) . . . 2_757 ?
C31 N1 C32 C31 -59.16(12) . . . 2_757 ?
P1 N1 C32 C31 152.30(7) . . . 2_757 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.059
