# 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_ag5
_database_code_depnum_ccdc_archive 'CCDC 1049490'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_audit_creation_date             2012-04-06
_audit_creation_method           
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H24 O4 P2'
_chemical_formula_sum            'C30 H24 O4 P2'
_chemical_formula_weight         510.43
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.3668(8)
_cell_length_b                   8.7106(9)
_cell_length_c                   9.7905(10)
_cell_angle_alpha                91.328(2)
_cell_angle_beta                 92.013(2)
_cell_angle_gamma                96.6198(19)
_cell_volume                     623.44(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.003
_cell_measurement_theta_min      2.354
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0605 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8846.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8072
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_number_gt                2930
_reflns_number_total             3670
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       
'Bruker (2005). APEX2 software package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317.'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0384P)²+0.2322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1081
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
P1 P 0.81082(6) 0.77370(5) 0.28183(4) 0.01331(11) Uani 1 1 d . . .
O1 O 0.95798(16) 0.90244(13) 0.30566(12) 0.0189(3) Uani 1 1 d . . .
O2 O 0.66136(16) 0.75097(13) 0.39698(12) 0.0159(2) Uani 1 1 d . . .
C1 C 0.5813(2) 0.87900(18) 0.44746(16) 0.0142(3) Uani 1 1 d . . .
C2 C 0.3996(2) 0.89096(19) 0.41236(16) 0.0156(3) Uani 1 1 d . . .
H2 H 0.3321 0.8160 0.3526 0.019 Uiso 1 1 calc R . .
C3 C 0.3172(2) 1.01409(19) 0.46577(16) 0.0156(3) Uani 1 1 d . . .
H3 H 0.1929 1.0244 0.4428 0.019 Uiso 1 1 calc R . .
C4 C 0.6868(2) 0.79468(18) 0.12386(16) 0.0137(3) Uani 1 1 d . . .
C5 C 0.7575(2) 0.90852(18) 0.03512(17) 0.0160(3) Uani 1 1 d . . .
H5 H 0.8636 0.9764 0.0622 0.019 Uiso 1 1 calc R . .
C6 C 0.6730(2) 0.9226(2) -0.09239(17) 0.0191(3) Uani 1 1 d . . .
H6 H 0.7222 0.9989 -0.1529 0.023 Uiso 1 1 calc R . .
C7 C 0.5165(2) 0.8248(2) -0.13107(17) 0.0199(4) Uani 1 1 d . . .
H7 H 0.4589 0.8343 -0.2183 0.024 Uiso 1 1 calc R . .
C8 C 0.4435(2) 0.7130(2) -0.04294(18) 0.0194(3) Uani 1 1 d . . .
H8 H 0.3353 0.6474 -0.0695 0.023 Uiso 1 1 calc R . .
C9 C 0.5287(2) 0.69733(19) 0.08379(17) 0.0166(3) Uani 1 1 d . . .
H9 H 0.4795 0.6202 0.1435 0.020 Uiso 1 1 calc R . .
C10 C 0.8884(2) 0.58619(18) 0.27848(16) 0.0147(3) Uani 1 1 d . . .
C11 C 1.0244(2) 0.5628(2) 0.18738(19) 0.0207(4) Uani 1 1 d . . .
H11 H 1.0700 0.6441 0.1304 0.025 Uiso 1 1 calc R . .
C12 C 1.0939(2) 0.4212(2) 0.17935(19) 0.0235(4) Uani 1 1 d . . .
H12 H 1.1862 0.4056 0.1168 0.028 Uiso 1 1 calc R . .
C13 C 1.0279(3) 0.3026(2) 0.26313(19) 0.0224(4) Uani 1 1 d . . .
H13 H 1.0751 0.2058 0.2579 0.027 Uiso 1 1 calc R . .
C14 C 0.8937(3) 0.3254(2) 0.3539(2) 0.0256(4) Uani 1 1 d . . .
H14 H 0.8493 0.2440 0.4112 0.031 Uiso 1 1 calc R . .
C15 C 0.8230(2) 0.4668(2) 0.36224(19) 0.0216(4) Uani 1 1 d . . .
H15 H 0.7304 0.4817 0.4248 0.026 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
P1 O1 1.4755(12) . ?
P1 O2 1.6030(12) . ?
P1 C4 1.7921(17) . ?
P1 C10 1.7917(16) . ?
O2 C1 1.4081(18) . ?
C1 C2 1.386(2) . ?
C1 C3 1.381(2) 2_676 ?
C2 H2 0.9500 . ?
C2 C3 1.392(2) . ?
C3 C1 1.381(2) 2_676 ?
C3 H3 0.9500 . ?
C4 C5 1.401(2) . ?
C4 C9 1.398(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(2) . ?
C10 C15 1.392(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(2) . ?
C15 H15 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
O1 P1 O2 116.29(7) . . ?
O1 P1 C4 110.95(7) . . ?
O1 P1 C10 114.18(7) . . ?
O2 P1 C4 106.32(7) . . ?
O2 P1 C10 100.41(7) . . ?
C10 P1 C4 107.81(7) . . ?
C1 O2 P1 120.03(10) . . ?
C2 C1 O2 118.75(14) . . ?
C3 C1 O2 119.47(14) 2_676 . ?
C3 C1 C2 121.73(14) 2_676 . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.19(15) . . ?
C3 C2 H2 120.4 . . ?
C1 C3 C2 119.08(15) 2_676 . ?
C1 C3 H3 120.5 2_676 . ?
C2 C3 H3 120.5 . . ?
C5 C4 P1 118.11(12) . . ?
C9 C4 P1 122.50(12) . . ?
C9 C4 C5 119.31(15) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.25(16) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.83(16) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.42(16) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.93(16) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.24(16) . . ?
C8 C9 H9 119.9 . . ?
C11 C10 P1 116.71(12) . . ?
C15 C10 P1 123.77(13) . . ?
C15 C10 C11 119.52(15) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.44(16) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.74(16) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.08(16) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.52(17) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 119.72(16) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O2 C1 C2 108.99(15) . . . . ?
P1 O2 C1 C3 -73.39(17) . . . 2_676 ?
P1 C4 C5 C6 175.77(12) . . . . ?
P1 C4 C9 C8 -176.42(13) . . . . ?
P1 C10 C11 C12 179.27(14) . . . . ?
P1 C10 C15 C14 -178.97(14) . . . . ?
O1 P1 O2 C1 47.43(14) . . . . ?
O1 P1 C4 C5 10.03(15) . . . . ?
O1 P1 C4 C9 -173.17(13) . . . . ?
O1 P1 C10 C11 -54.45(15) . . . . ?
O1 P1 C10 C15 124.42(15) . . . . ?
O2 P1 C4 C5 137.36(12) . . . . ?
O2 P1 C4 C9 -45.85(14) . . . . ?
O2 P1 C10 C11 -179.63(13) . . . . ?
O2 P1 C10 C15 -0.76(16) . . . . ?
O2 C1 C2 C3 177.67(14) . . . . ?
C1 C2 C3 C1 -0.1(3) . . . 2_676 ?
C3 C1 C2 C3 0.1(3) 2_676 . . . ?
C4 P1 O2 C1 -76.63(12) . . . . ?
C4 P1 C10 C11 69.32(15) . . . . ?
C4 P1 C10 C15 -111.81(16) . . . . ?
C4 C5 C6 C7 0.9(2) . . . . ?
C5 C4 C9 C8 0.3(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C7 C8 C9 C4 0.7(2) . . . . ?
C9 C4 C5 C6 -1.1(2) . . . . ?
C10 P1 O2 C1 171.16(12) . . . . ?
C10 P1 C4 C5 -115.68(13) . . . . ?
C10 P1 C4 C9 61.12(15) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C10 C15 C14 -0.1(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C10 -0.1(3) . . . . ?
C15 C10 C11 C12 0.4(3) . . . . ?

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

data_AG_C1
_database_code_depnum_ccdc_archive 'CCDC 1049491'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

#==============================================================================
# 5. CHEMICAL DATA
#==============================================================================
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H34 Cl6 O4 P2 Sn2'
_chemical_formula_sum            'C42 H34 Cl6 O4 P2 Sn2'
_chemical_formula_weight         1114.75

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'
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'

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

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

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

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

_cell_length_a                   9.0016(12)
_cell_length_b                   9.2252(12)
_cell_length_c                   14.687(2)
_cell_angle_alpha                78.123(10)
_cell_angle_beta                 87.443(11)
_cell_angle_gamma                67.904(10)
_cell_volume                     1105.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    39486
_cell_measurement_theta_min      1.42
_cell_measurement_theta_max      29.64

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             550
_exptl_absorpt_coefficient_mu    1.61
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_T_max  0.8401
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0610
0 0 1 0.0520
0 -1 -1 0.2220
-1 -1 0 0.1850
1 1 0 0.2060
-1 6 3 0.2970
-8 1 6 0.2000
3 -1 -2 0.2720

_exptl_absorpt_process_details   'Stoe XRed32 1.31, Stoe (2005)'

_exptl_special_details           
; 

;
#==============================================================================
# 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      
; 359 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            20691
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.434
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5948
_reflns_number_gt                5340
_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       '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    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL, (Bruker, 1996)'
_computing_publication_material  'Bruker SHELXTL, PLATON (Spek, 2001)'

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

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+0.1785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0113(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5948
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.001
_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_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
Sn1 Sn 0.02924(2) 0.70031(2) 0.22167(2) 0.04200(6) Uani 1 1 d . . . . .
Cl1 Cl -0.25262(7) 0.85628(9) 0.21828(6) 0.07872(19) Uani 1 1 d . . . . .
Cl2 Cl -0.01274(8) 0.50950(7) 0.15526(4) 0.06190(14) Uani 1 1 d . . . . .
Cl3 Cl 0.04607(9) 0.65805(10) 0.38341(4) 0.07637(18) Uani 1 1 d . . . . .
P1 P 0.40422(5) 0.36110(5) 0.25423(3) 0.03586(9) Uani 1 1 d . . . . .
O1 O 0.27979(17) 0.52541(17) 0.24199(11) 0.0520(3) Uani 1 1 d . . . . .
O2 O 0.45176(17) 0.30312(16) 0.15876(8) 0.0435(3) Uani 1 1 d . . . . .
C1 C 0.1150(2) 0.8709(2) 0.14283(13) 0.0429(4) Uani 1 1 d . . . . .
C2 C 0.0101(3) 1.0292(2) 0.11808(16) 0.0555(5) Uani 1 1 d . . . . .
H2 H -0.0957 1.0593 0.1363 0.067 Uiso 1 1 calc R U . . .
C3 C 0.0640(4) 1.1420(3) 0.06613(18) 0.0647(6) Uani 1 1 d . . . . .
H3 H -0.0057 1.2483 0.0508 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2177(4) 1.0991(3) 0.03723(18) 0.0652(6) Uani 1 1 d . . . . .
H4 H 0.2521 1.1754 0.0015 0.078 Uiso 1 1 calc R U . . .
C5 C 0.3214(3) 0.9428(3) 0.0611(2) 0.0710(7) Uani 1 1 d . . . . .
H5 H 0.4263 0.9134 0.0415 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2709(3) 0.8282(3) 0.11446(18) 0.0573(5) Uani 1 1 d . . . . .
H6 H 0.3422 0.7227 0.1310 0.069 Uiso 1 1 calc R U . . .
C19 C 0.3516(2) 0.2045(2) 0.32109(11) 0.0399(3) Uani 1 1 d . . . . .
C20 C 0.3216(3) 0.2073(3) 0.41440(14) 0.0610(6) Uani 1 1 d . . . . .
H20 H 0.3250 0.2911 0.4391 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2863(4) 0.0842(4) 0.47071(17) 0.0733(7) Uani 1 1 d . . . . .
H21 H 0.2650 0.0861 0.5331 0.088 Uiso 1 1 calc R U . . .
C22 C 0.2831(3) -0.0397(3) 0.43430(19) 0.0689(7) Uani 1 1 d . . . . .
H22 H 0.2605 -0.1224 0.4722 0.083 Uiso 1 1 calc R U . . .
C23 C 0.3128(4) -0.0426(3) 0.34261(19) 0.0671(6) Uani 1 1 d . . . . .
H23 H 0.3099 -0.1271 0.3184 0.080 Uiso 1 1 calc R U . . .
C24 C 0.3474(3) 0.0797(3) 0.28521(15) 0.0536(5) Uani 1 1 d . . . . .
H24 H 0.3677 0.0771 0.2228 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5805(2) 0.3585(2) 0.30595(12) 0.0427(4) Uani 1 1 d . . . . .
C26 C 0.5792(4) 0.4862(3) 0.3408(2) 0.0705(7) Uani 1 1 d . . . . .
H26 H 0.4852 0.5759 0.3381 0.085 Uiso 1 1 calc R U . . .
C27 C 0.7202(5) 0.4804(5) 0.3803(2) 0.0940(11) Uani 1 1 d . . . . .
H27 H 0.7200 0.5660 0.4046 0.113 Uiso 1 1 calc R U . . .
C28 C 0.8574(4) 0.3499(5) 0.3833(2) 0.0869(10) Uani 1 1 d . . . . .
H28 H 0.9512 0.3472 0.4089 0.104 Uiso 1 1 calc R U . . .
C29 C 0.8595(3) 0.2239(5) 0.34941(19) 0.0783(9) Uani 1 1 d . . . . .
H29 H 0.9545 0.1354 0.3520 0.094 Uiso 1 1 calc R U . . .
C30 C 0.7210(3) 0.2255(3) 0.31078(15) 0.0563(5) Uani 1 1 d . . . . .
H30 H 0.7226 0.1378 0.2883 0.068 Uiso 1 1 calc R U . . .
C31 C 0.4770(2) 0.4050(2) 0.07923(11) 0.0379(3) Uani 1 1 d . . . . .
C32 C 0.3612(2) 0.4673(2) 0.00877(12) 0.0438(4) Uani 1 1 d . . . . .
H32 H 0.2685 0.4446 0.0151 0.053 Uiso 1 1 calc R U . . .
C33 C 0.6161(2) 0.4354(2) 0.07192(12) 0.0445(4) Uani 1 1 d . . . . .
H33 H 0.6935 0.3916 0.1202 0.053 Uiso 1 1 calc R U . . .

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


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

_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 C1 2.1209(19) . ?
Sn1 O1 2.2144(14) . ?
Sn1 Cl3 2.3290(7) . ?
Sn1 Cl2 2.3309(6) . ?
Sn1 Cl1 2.3970(7) . ?
P1 O1 1.4876(14) . ?
P1 O2 1.5870(13) . ?
P1 C19 1.7792(17) . ?
P1 C25 1.7799(19) . ?
O2 C31 1.4089(19) . ?
C1 C6 1.378(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C19 C24 1.374(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.374(3) . ?
C25 C30 1.384(3) . ?
C26 C27 1.397(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.357(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.348(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.374(2) . ?
C31 C33 1.378(3) . ?
C32 C33 1.389(2) 2_665 ?
C32 H32 0.9300 . ?
C33 C32 1.389(2) 2_665 ?
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
C1 Sn1 O1 88.81(7) . . ?
C1 Sn1 Cl3 118.21(5) . . ?
O1 Sn1 Cl3 82.37(5) . . ?
C1 Sn1 Cl2 121.43(5) . . ?
O1 Sn1 Cl2 83.93(5) . . ?
Cl3 Sn1 Cl2 118.16(3) . . ?
C1 Sn1 Cl1 100.77(6) . . ?
O1 Sn1 Cl1 170.32(4) . . ?
Cl3 Sn1 Cl1 91.76(3) . . ?
Cl2 Sn1 Cl1 92.15(3) . . ?
O1 P1 O2 112.92(8) . . ?
O1 P1 C19 116.55(9) . . ?
O2 P1 C19 101.99(8) . . ?
O1 P1 C25 108.69(9) . . ?
O2 P1 C25 107.68(8) . . ?
C19 P1 C25 108.54(8) . . ?
P1 O1 Sn1 153.19(10) . . ?
C31 O2 P1 121.21(11) . . ?
C6 C1 C2 119.38(19) . . ?
C6 C1 Sn1 121.67(14) . . ?
C2 C1 Sn1 118.95(16) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C24 C19 C20 119.81(18) . . ?
C24 C19 P1 122.75(14) . . ?
C20 C19 P1 117.36(16) . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.7(2) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C30 119.7(2) . . ?
C26 C25 P1 121.08(18) . . ?
C30 C25 P1 119.22(16) . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.5(3) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C33 121.80(15) . . ?
C32 C31 O2 117.64(15) . . ?
C33 C31 O2 120.52(15) . . ?
C31 C32 C33 119.35(16) . 2_665 ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 2_665 . ?
C31 C33 C32 118.85(16) . 2_665 ?
C31 C33 H33 120.6 . . ?
C32 C33 H33 120.6 2_665 . ?

#==============================================================================
#                               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
O2 P1 O1 Sn1 81.0(2) . . . . ?
C19 P1 O1 Sn1 -36.6(2) . . . . ?
C25 P1 O1 Sn1 -159.6(2) . . . . ?
O1 P1 O2 C31 43.65(16) . . . . ?
C19 P1 O2 C31 169.52(14) . . . . ?
C25 P1 O2 C31 -76.35(15) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
Sn1 C1 C2 C3 -179.63(18) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
Sn1 C1 C6 C5 178.5(2) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
O1 P1 C19 C24 118.99(18) . . . . ?
O2 P1 C19 C24 -4.46(18) . . . . ?
C25 P1 C19 C24 -117.95(18) . . . . ?
O1 P1 C19 C20 -64.2(2) . . . . ?
O2 P1 C19 C20 172.38(17) . . . . ?
C25 P1 C19 C20 58.89(19) . . . . ?
C24 C19 C20 C21 -0.5(4) . . . . ?
P1 C19 C20 C21 -177.4(2) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C20 C19 C24 C23 0.1(3) . . . . ?
P1 C19 C24 C23 176.91(19) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
O1 P1 C25 C26 10.0(2) . . . . ?
O2 P1 C25 C26 132.64(19) . . . . ?
C19 P1 C25 C26 -117.67(19) . . . . ?
O1 P1 C25 C30 -169.86(15) . . . . ?
O2 P1 C25 C30 -47.22(17) . . . . ?
C19 P1 C25 C30 62.46(17) . . . . ?
C30 C25 C26 C27 0.3(4) . . . . ?
P1 C25 C26 C27 -179.6(2) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C26 C25 C30 C29 -1.1(3) . . . . ?
P1 C25 C30 C29 178.81(18) . . . . ?
C28 C29 C30 C25 0.9(4) . . . . ?
P1 O2 C31 C32 -106.49(17) . . . . ?
P1 O2 C31 C33 75.8(2) . . . . ?
C33 C31 C32 C33 -0.5(3) . . . 2_665 ?
O2 C31 C32 C33 -178.13(17) . . . 2_665 ?
C32 C31 C33 C32 0.5(3) . . . 2_665 ?
O2 C31 C33 C32 178.06(17) . . . 2_665 ?

#==============================================================================
#                      14. Hydrogen Bonds Lengths 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
C2 H2 Cl1 0.93 2.80 3.445(3) 127.0 .
C6 H6 O1 0.93 2.40 3.001(3) 122.4 .
C24 H24 O2 0.93 2.47 2.882(2) 106.7 .

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

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.115

#==============================================================================
#                              16. SHELX-Input-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_AG_C2
_database_code_depnum_ccdc_archive 'CCDC 1049492'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

#==============================================================================
# 5. CHEMICAL DATA
#==============================================================================
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H44 Cl4 O4 P2 Sn2'
_chemical_formula_sum            'C54 H44 Cl4 O4 P2 Sn2'
_chemical_formula_weight         1198.01

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'
Sn Sn -0.6537 1.4246 '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'

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

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

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

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

_cell_length_a                   9.1485(5)
_cell_length_b                   10.3271(6)
_cell_length_c                   13.8774(8)
_cell_angle_alpha                84.115(4)
_cell_angle_beta                 82.537(4)
_cell_angle_gamma                81.294(4)
_cell_volume                     1280.42(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    16302
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      29.63

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             598
_exptl_absorpt_coefficient_mu    1.29
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_T_max  0.9157
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0370
0 0 1 0.0380
1 0 -1 0.0950
-1 0 1 0.0780
0 -1 0 0.2390
1 4 -1 0.2300
-1 2 -1 0.2350

_exptl_absorpt_process_details   'Stoe XRed32 1.31, Stoe (2005)'

_exptl_special_details           
; 

;
#==============================================================================
# 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 = 100 mm
;
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0

_diffrn_reflns_number            12460
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         29.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             6350
_reflns_number_gt                5603
_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       '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    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL, (Bruker, 1996)'
_computing_publication_material  'Bruker SHELXTL, PLATON (Spek, 2001)'

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

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6350
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_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
Sn1 Sn 0.25165(2) 1.00654(2) 0.73225(2) 0.02814(4) Uani 1 1 d . . . . .
Cl1 Cl 0.27061(6) 1.20596(5) 0.81063(4) 0.04706(11) Uani 1 1 d . . . . .
Cl2 Cl 0.35764(6) 1.07350(5) 0.57649(4) 0.04839(12) Uani 1 1 d . . . . .
P1 P 0.22060(4) 0.67162(4) 0.70408(3) 0.02552(8) Uani 1 1 d . . . . .
O1 O 0.22978(14) 0.81012(12) 0.66388(9) 0.0327(2) Uani 1 1 d . . . . .
O2 O 0.36901(13) 0.57240(12) 0.68111(8) 0.0310(2) Uani 1 1 d . . . . .
C1 C 0.01763(19) 1.04599(17) 0.73153(14) 0.0345(4) Uani 1 1 d . . . . .
C2 C -0.0402(3) 1.0476(2) 0.64442(18) 0.0528(5) Uani 1 1 d . . . . .
H2 H 0.0229 1.0266 0.5884 0.063 Uiso 1 1 calc R U . . .
C3 C -0.1928(3) 1.0808(3) 0.6399(2) 0.0713(8) Uani 1 1 d . . . . .
H3 H -0.2310 1.0826 0.5807 0.086 Uiso 1 1 calc R U . . .
C4 C -0.2859(3) 1.1104(3) 0.7214(3) 0.0764(9) Uani 1 1 d . . . . .
H4 H -0.3877 1.1312 0.7182 0.092 Uiso 1 1 calc R U . . .
C5 C -0.2302(3) 1.1096(3) 0.8080(3) 0.0801(9) Uani 1 1 d . . . . .
H5 H -0.2944 1.1303 0.8636 0.096 Uiso 1 1 calc R U . . .
C6 C -0.0769(3) 1.0778(3) 0.81371(18) 0.0591(6) Uani 1 1 d . . . . .
H6 H -0.0393 1.0783 0.8728 0.071 Uiso 1 1 calc R U . . .
C7 C 0.42002(19) 0.89201(17) 0.80787(13) 0.0330(3) Uani 1 1 d . . . . .
C8 C 0.5370(2) 0.8167(2) 0.75749(16) 0.0453(4) Uani 1 1 d . . . . .
H8 H 0.5387 0.8119 0.6908 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6522(3) 0.7479(3) 0.8061(2) 0.0608(6) Uani 1 1 d . . . . .
H9 H 0.7315 0.6979 0.7720 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6484(3) 0.7542(3) 0.9048(2) 0.0615(7) Uani 1 1 d . . . . .
H10 H 0.7253 0.7078 0.9374 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5329(3) 0.8280(2) 0.95565(18) 0.0559(6) Uani 1 1 d . . . . .
H11 H 0.5312 0.8310 1.0225 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4176(2) 0.8986(2) 0.90769(15) 0.0440(4) Uani 1 1 d . . . . .
H12 H 0.3396 0.9498 0.9421 0.053 Uiso 1 1 calc R U . . .
C19 C 0.19556(19) 0.65065(17) 0.83420(12) 0.0317(3) Uani 1 1 d . . . . .
C20 C 0.3024(3) 0.5792(2) 0.88847(15) 0.0478(5) Uani 1 1 d . . . . .
H20 H 0.3897 0.5359 0.8576 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2771(3) 0.5734(3) 0.98964(17) 0.0637(7) Uani 1 1 d . . . . .
H21 H 0.3491 0.5277 1.0267 0.076 Uiso 1 1 calc R U . . .
C22 C 0.1471(4) 0.6345(3) 1.03520(16) 0.0716(8) Uani 1 1 d . . . . .
H22 H 0.1299 0.6275 1.1029 0.086 Uiso 1 1 calc R U . . .
C23 C 0.0412(3) 0.7063(3) 0.98137(18) 0.0706(8) Uani 1 1 d . . . . .
H23 H -0.0464 0.7487 1.0127 0.085 Uiso 1 1 calc R U . . .
C24 C 0.0656(2) 0.7151(3) 0.88076(15) 0.0500(5) Uani 1 1 d . . . . .
H24 H -0.0050 0.7642 0.8442 0.060 Uiso 1 1 calc R U . . .
C25 C 0.07315(18) 0.60958(16) 0.65915(12) 0.0293(3) Uani 1 1 d . . . . .
C26 C -0.0158(2) 0.6876(2) 0.59617(15) 0.0427(4) Uani 1 1 d . . . . .
H26 H 0.0031 0.7725 0.5747 0.051 Uiso 1 1 calc R U . . .
C27 C -0.1333(2) 0.6385(2) 0.56539(17) 0.0538(5) Uani 1 1 d . . . . .
H27 H -0.1933 0.6904 0.5230 0.065 Uiso 1 1 calc R U . . .
C28 C -0.1611(2) 0.5132(2) 0.59758(17) 0.0516(5) Uani 1 1 d . . . . .
H28 H -0.2400 0.4807 0.5767 0.062 Uiso 1 1 calc R U . . .
C29 C -0.0739(3) 0.4359(2) 0.66010(18) 0.0519(5) Uani 1 1 d . . . . .
H29 H -0.0937 0.3513 0.6815 0.062 Uiso 1 1 calc R U . . .
C30 C 0.0443(2) 0.48344(19) 0.69169(15) 0.0419(4) Uani 1 1 d . . . . .
H30 H 0.1035 0.4311 0.7343 0.050 Uiso 1 1 calc R U . . .
C31 C 0.43097(16) 0.53870(16) 0.58775(11) 0.0261(3) Uani 1 1 d . . . . .
C32 C 0.46937(19) 0.63352(16) 0.51471(12) 0.0308(3) Uani 1 1 d . . . . .
H32 H 0.4485 0.7223 0.5251 0.037 Uiso 1 1 calc R U . . .
C33 C 0.46041(19) 0.40656(16) 0.57434(12) 0.0312(3) Uani 1 1 d . . . . .
H33 H 0.4335 0.3447 0.6245 0.037 Uiso 1 1 calc R U . . .

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


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

_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 C7 2.1182(16) . ?
Sn1 C1 2.1191(17) . ?
Sn1 Cl2 2.3329(5) . ?
Sn1 O1 2.3711(12) . ?
Sn1 Cl1 2.4639(5) . ?
P1 O1 1.4915(12) . ?
P1 O2 1.5900(13) . ?
P1 C25 1.7835(16) . ?
P1 C19 1.7854(16) . ?
O2 C31 1.4010(19) . ?
C1 C6 1.375(3) . ?
C1 C2 1.379(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.380(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C19 C24 1.387(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.385(2) . ?
C25 C30 1.387(2) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C33 1.377(2) . ?
C31 C32 1.385(2) . ?
C32 C33 1.389(2) 2_666 ?
C32 H32 0.9300 . ?
C33 C32 1.389(2) 2_666 ?
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
C7 Sn1 C1 142.49(7) . . ?
C7 Sn1 Cl2 108.51(5) . . ?
C1 Sn1 Cl2 106.79(5) . . ?
C7 Sn1 O1 86.14(6) . . ?
C1 Sn1 O1 84.48(6) . . ?
Cl2 Sn1 O1 85.29(3) . . ?
C7 Sn1 Cl1 92.71(5) . . ?
C1 Sn1 Cl1 95.04(5) . . ?
Cl2 Sn1 Cl1 97.29(2) . . ?
O1 Sn1 Cl1 177.40(3) . . ?
O1 P1 O2 114.48(7) . . ?
O1 P1 C25 110.83(7) . . ?
O2 P1 C25 107.79(7) . . ?
O1 P1 C19 113.81(8) . . ?
O2 P1 C19 100.73(7) . . ?
C25 P1 C19 108.57(8) . . ?
P1 O1 Sn1 134.46(7) . . ?
C31 O2 P1 124.92(10) . . ?
C6 C1 C2 119.23(19) . . ?
C6 C1 Sn1 122.02(15) . . ?
C2 C1 Sn1 118.62(15) . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.7(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 119.75(17) . . ?
C8 C7 Sn1 120.17(14) . . ?
C12 C7 Sn1 119.98(15) . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.4(2) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C24 C19 C20 120.15(18) . . ?
C24 C19 P1 116.94(14) . . ?
C20 C19 P1 122.83(15) . . ?
C19 C20 C21 119.1(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 120.16(16) . . ?
C26 C25 P1 120.83(13) . . ?
C30 C25 P1 118.95(13) . . ?
C25 C26 C27 119.57(18) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.03(19) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.60(18) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.17(19) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.46(18) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C33 C31 C32 121.84(15) . . ?
C33 C31 O2 116.67(14) . . ?
C32 C31 O2 121.35(15) . . ?
C31 C32 C33 118.72(15) . 2_666 ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 2_666 . ?
C31 C33 C32 119.44(15) . 2_666 ?
C31 C33 H33 120.3 . . ?
C32 C33 H33 120.3 2_666 . ?

#==============================================================================
#                               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
O2 P1 O1 Sn1 -105.05(10) . . . . ?
C25 P1 O1 Sn1 132.78(10) . . . . ?
C19 P1 O1 Sn1 10.07(13) . . . . ?
O1 P1 O2 C31 -64.90(14) . . . . ?
C25 P1 O2 C31 58.91(14) . . . . ?
C19 P1 O2 C31 172.56(12) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
Sn1 C1 C2 C3 -176.24(19) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
Sn1 C1 C6 C5 176.7(2) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
Sn1 C7 C8 C9 176.03(17) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
Sn1 C7 C12 C11 -176.79(16) . . . . ?
C10 C11 C12 C7 0.9(3) . . . . ?
O1 P1 C19 C24 62.79(17) . . . . ?
O2 P1 C19 C24 -174.20(15) . . . . ?
C25 P1 C19 C24 -61.14(17) . . . . ?
O1 P1 C19 C20 -114.03(17) . . . . ?
O2 P1 C19 C20 8.97(18) . . . . ?
C25 P1 C19 C20 122.03(17) . . . . ?
C24 C19 C20 C21 0.0(3) . . . . ?
P1 C19 C20 C21 176.73(17) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C20 C21 C22 C23 -2.1(4) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C20 C19 C24 C23 -1.2(3) . . . . ?
P1 C19 C24 C23 -178.1(2) . . . . ?
O1 P1 C25 C26 -0.50(19) . . . . ?
O2 P1 C25 C26 -126.49(16) . . . . ?
C19 P1 C25 C26 125.20(17) . . . . ?
O1 P1 C25 C30 -177.62(15) . . . . ?
O2 P1 C25 C30 56.38(17) . . . . ?
C19 P1 C25 C30 -51.92(18) . . . . ?
C30 C25 C26 C27 -0.4(3) . . . . ?
P1 C25 C26 C27 -177.50(17) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C26 C25 C30 C29 0.4(3) . . . . ?
P1 C25 C30 C29 177.55(17) . . . . ?
C28 C29 C30 C25 -0.2(4) . . . . ?
P1 O2 C31 C33 -126.67(14) . . . . ?
P1 O2 C31 C32 57.38(18) . . . . ?
C33 C31 C32 C33 0.0(3) . . . 2_666 ?
O2 C31 C32 C33 175.70(14) . . . 2_666 ?
C32 C31 C33 C32 0.0(3) . . . 2_666 ?
O2 C31 C33 C32 -175.89(14) . . . 2_666 ?

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


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

_refine_diff_density_max         1.222
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.204

#==============================================================================
#                              16. SHELX-Input-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_ag13
_database_code_depnum_ccdc_archive 'CCDC 1049493'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H54 Cl2 O4 P2 Sn2'
_chemical_formula_sum            'C66 H54 Cl2 O4 P2 Sn2'
_chemical_formula_weight         1281.31

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'

_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                   9.1301(3)
_cell_length_b                   11.5145(3)
_cell_length_c                   14.8677(4)
_cell_angle_alpha                85.9720(10)
_cell_angle_beta                 81.8120(10)
_cell_angle_gamma                69.8930(10)
_cell_volume                     1452.41(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      32.67

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19148
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0171
_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       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         30.00
_reflns_number_total             8447
_reflns_number_gt                7960
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT, (Bruker, 2001)'
_computing_data_reduction        'SAINT, (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0226P)²+0.76P] 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         8447
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.955673(9) 0.627532(7) 0.287883(5) 0.01507(3) Uani 1 1 d . . .
Cl1 Cl 0.95490(4) 0.41287(3) 0.30933(2) 0.02440(6) Uani 1 1 d . . .
P1 P 0.93889(3) 0.97470(3) 0.254229(18) 0.01234(5) Uani 1 1 d . . .
O1 O 0.94535(10) 0.84408(8) 0.26288(6) 0.01700(15) Uani 1 1 d . . .
O2 O 0.85791(10) 1.05691(8) 0.34195(5) 0.01571(15) Uani 1 1 d . . .
C1 C 0.92098(15) 0.64343(11) 0.14857(8) 0.0193(2) Uani 1 1 d . . .
C2 C 1.02237(18) 0.68053(12) 0.08266(9) 0.0258(3) Uani 1 1 d . . .
H2 H 1.1049 0.7026 0.1006 0.031 Uiso 1 1 calc R . .
C3 C 1.0038(2) 0.68557(13) -0.00911(9) 0.0332(3) Uani 1 1 d . . .
H3 H 1.0735 0.7109 -0.0532 0.040 Uiso 1 1 calc R . .
C4 C 0.8841(2) 0.65388(13) -0.03611(10) 0.0352(3) Uani 1 1 d . . .
H4 H 0.8720 0.6567 -0.0987 0.042 Uiso 1 1 calc R . .
C5 C 0.78187(19) 0.61805(14) 0.02843(11) 0.0333(3) Uani 1 1 d . . .
H5 H 0.6985 0.5975 0.0100 0.040 Uiso 1 1 calc R . .
C6 C 0.80056(16) 0.61192(12) 0.12054(9) 0.0253(3) Uani 1 1 d . . .
H6 H 0.7307 0.5861 0.1643 0.030 Uiso 1 1 calc R . .
C7 C 0.77110(13) 0.70529(10) 0.39320(8) 0.0156(2) Uani 1 1 d . . .
C8 C 0.77784(15) 0.65467(11) 0.48116(9) 0.0215(2) Uani 1 1 d . . .
H8 H 0.8634 0.5828 0.4933 0.026 Uiso 1 1 calc R . .
C9 C 0.66007(17) 0.70854(13) 0.55140(9) 0.0276(3) Uani 1 1 d . . .
H9 H 0.6670 0.6748 0.6114 0.033 Uiso 1 1 calc R . .
C10 C 0.53247(17) 0.81175(13) 0.53349(10) 0.0276(3) Uani 1 1 d . . .
H10 H 0.4517 0.8481 0.5812 0.033 Uiso 1 1 calc R . .
C11 C 0.52316(15) 0.86159(12) 0.44596(10) 0.0243(2) Uani 1 1 d . . .
H11 H 0.4349 0.9311 0.4335 0.029 Uiso 1 1 calc R . .
C12 C 0.64298(14) 0.80980(11) 0.37636(9) 0.0194(2) Uani 1 1 d . . .
H12 H 0.6376 0.8458 0.3169 0.023 Uiso 1 1 calc R . .
C13 C 1.18904(14) 0.59158(11) 0.31602(8) 0.0189(2) Uani 1 1 d . . .
C14 C 1.31840(15) 0.52936(12) 0.25414(10) 0.0236(2) Uani 1 1 d . . .
H14 H 1.3023 0.5020 0.1987 0.028 Uiso 1 1 calc R . .
C15 C 1.47107(16) 0.50729(13) 0.27341(12) 0.0307(3) Uani 1 1 d . . .
H15 H 1.5584 0.4653 0.2309 0.037 Uiso 1 1 calc R . .
C16 C 1.49576(18) 0.54644(14) 0.35423(13) 0.0342(3) Uani 1 1 d . . .
H16 H 1.5998 0.5312 0.3672 0.041 Uiso 1 1 calc R . .
C17 C 1.36850(19) 0.60778(14) 0.41609(11) 0.0321(3) Uani 1 1 d . . .
H17 H 1.3854 0.6343 0.4716 0.039 Uiso 1 1 calc R . .
C18 C 1.21557(16) 0.63075(12) 0.39710(9) 0.0236(2) Uani 1 1 d . . .
H18 H 1.1288 0.6734 0.4397 0.028 Uiso 1 1 calc R . .
C19 C 0.81815(13) 1.06245(10) 0.17119(7) 0.01474(19) Uani 1 1 d . . .
C20 C 0.70946(16) 1.18109(12) 0.18563(9) 0.0234(2) Uani 1 1 d . . .
H20 H 0.6975 1.2209 0.2414 0.028 Uiso 1 1 calc R . .
C21 C 0.61851(18) 1.24068(13) 0.11712(10) 0.0297(3) Uani 1 1 d . . .
H21 H 0.5434 1.3211 0.1267 0.036 Uiso 1 1 calc R . .
C22 C 0.63671(16) 1.18365(14) 0.03510(9) 0.0272(3) Uani 1 1 d . . .
H22 H 0.5747 1.2253 -0.0112 0.033 Uiso 1 1 calc R . .
C23 C 0.74496(15) 1.06629(13) 0.02067(8) 0.0234(2) Uani 1 1 d . . .
H23 H 0.7575 1.0273 -0.0355 0.028 Uiso 1 1 calc R . .
C24 C 0.83533(14) 1.00543(12) 0.08856(8) 0.0194(2) Uani 1 1 d . . .
H24 H 0.9092 0.9246 0.0787 0.023 Uiso 1 1 calc R . .
C25 C 1.13173(13) 0.98372(10) 0.22817(7) 0.01418(19) Uani 1 1 d . . .
C26 C 1.26161(14) 0.87454(11) 0.21944(8) 0.0177(2) Uani 1 1 d . . .
H26 H 1.2471 0.7965 0.2283 0.021 Uiso 1 1 calc R . .
C27 C 1.41176(14) 0.88075(13) 0.19781(8) 0.0224(2) Uani 1 1 d . . .
H27 H 1.5001 0.8068 0.1909 0.027 Uiso 1 1 calc R . .
C28 C 1.43295(15) 0.99477(14) 0.18620(9) 0.0262(3) Uani 1 1 d . . .
H28 H 1.5359 0.9986 0.1713 0.031 Uiso 1 1 calc R . .
C29 C 1.30432(16) 1.10367(13) 0.19618(10) 0.0260(3) Uani 1 1 d . . .
H29 H 1.3198 1.1814 0.1893 0.031 Uiso 1 1 calc R . .
C30 C 1.15340(14) 1.09856(11) 0.21619(8) 0.0194(2) Uani 1 1 d . . .
H30 H 1.0652 1.1727 0.2217 0.023 Uiso 1 1 calc R . .
C31 C 0.93105(13) 1.02730(10) 0.42213(7) 0.01439(19) Uani 1 1 d . . .
C32 C 0.91201(14) 0.93037(11) 0.47759(8) 0.0175(2) Uani 1 1 d . . .
H32 H 0.8516 0.8840 0.4617 0.021 Uiso 1 1 calc R . .
C33 C 1.01710(15) 1.09788(11) 0.44294(8) 0.0177(2) Uani 1 1 d . . .
H33 H 1.0276 1.1642 0.4038 0.021 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 C7 2.1216(11) . ?
Sn1 C13 2.1235(12) . ?
Sn1 C1 2.1255(12) . ?
Sn1 O1 2.4663(8) . ?
Sn1 Cl1 2.4721(3) . ?
P1 O1 1.4820(9) . ?
P1 O2 1.6003(8) . ?
P1 C25 1.7851(11) . ?
P1 C19 1.7908(11) . ?
O2 C31 1.4130(13) . ?
C1 C6 1.3929(18) . ?
C1 C2 1.3980(18) . ?
C2 C3 1.3935(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.3979(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3945(16) . ?
C7 C12 1.3973(16) . ?
C8 C9 1.3944(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3924(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.3964(18) . ?
C13 C14 1.3985(17) . ?
C14 C15 1.3963(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3954(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3948(16) . ?
C19 C24 1.3974(16) . ?
C20 C21 1.3960(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.3877(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.3824(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3896(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.3986(16) . ?
C25 C26 1.3991(16) . ?
C26 C27 1.3880(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3882(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.3846(16) . ?
C31 C32 1.3853(16) . ?
C32 C33 1.3927(16) 2_776 ?
C32 H32 0.9500 . ?
C33 C32 1.3926(16) 2_776 ?
C33 H33 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
C7 Sn1 C13 117.14(5) . . ?
C7 Sn1 C1 122.65(5) . . ?
C13 Sn1 C1 116.58(5) . . ?
C7 Sn1 O1 82.81(4) . . ?
C13 Sn1 O1 85.43(4) . . ?
C1 Sn1 O1 82.81(4) . . ?
C7 Sn1 Cl1 96.59(3) . . ?
C13 Sn1 Cl1 97.15(3) . . ?
C1 Sn1 Cl1 95.36(3) . . ?
O1 Sn1 Cl1 177.32(2) . . ?
O1 P1 O2 115.74(5) . . ?
O1 P1 C25 110.80(5) . . ?
O2 P1 C25 106.49(5) . . ?
O1 P1 C19 113.16(5) . . ?
O2 P1 C19 100.42(5) . . ?
C25 P1 C19 109.57(5) . . ?
P1 O1 Sn1 176.33(5) . . ?
C31 O2 P1 118.78(7) . . ?
C6 C1 C2 118.54(12) . . ?
C6 C1 Sn1 120.57(10) . . ?
C2 C1 Sn1 120.83(10) . . ?
C3 C2 C1 120.78(14) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.16(15) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.74(13) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.40(15) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.38(14) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 118.85(11) . . ?
C8 C7 Sn1 120.39(8) . . ?
C12 C7 Sn1 120.74(9) . . ?
C9 C8 C7 120.59(12) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 119.93(13) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.96(12) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.06(12) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.57(12) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 118.82(12) . . ?
C18 C13 Sn1 120.12(9) . . ?
C14 C13 Sn1 121.06(9) . . ?
C15 C14 C13 120.32(13) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.27(14) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.87(13) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.19(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.52(13) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 119.78(10) . . ?
C20 C19 P1 123.66(9) . . ?
C24 C19 P1 116.56(9) . . ?
C19 C20 C21 119.20(12) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.68(12) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.09(12) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.85(12) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.39(11) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 120.10(11) . . ?
C30 C25 P1 120.55(9) . . ?
C26 C25 P1 119.35(9) . . ?
C27 C26 C25 119.70(11) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.08(12) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.44(12) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.96(12) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 119.70(12) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C33 C31 C32 122.51(10) . . ?
C33 C31 O2 118.53(10) . . ?
C32 C31 O2 118.95(10) . . ?
C31 C32 C33 118.86(10) . 2_776 ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 2_776 . ?
C31 C33 C32 118.63(10) . 2_776 ?
C31 C33 H33 120.7 . . ?
C32 C33 H33 120.7 2_776 . ?

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 C31 65.54(9) . . . . ?
C25 P1 O2 C31 -58.09(9) . . . . ?
C19 P1 O2 C31 -172.27(8) . . . . ?
C7 Sn1 C1 C6 -51.05(11) . . . . ?
C13 Sn1 C1 C6 151.07(9) . . . . ?
O1 Sn1 C1 C6 -127.72(10) . . . . ?
Cl1 Sn1 C1 C6 50.31(10) . . . . ?
C7 Sn1 C1 C2 131.74(10) . . . . ?
C13 Sn1 C1 C2 -26.14(11) . . . . ?
O1 Sn1 C1 C2 55.07(10) . . . . ?
Cl1 Sn1 C1 C2 -126.90(10) . . . . ?
C6 C1 C2 C3 -0.17(19) . . . . ?
Sn1 C1 C2 C3 177.10(10) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C2 C1 C6 C5 -0.30(19) . . . . ?
Sn1 C1 C6 C5 -177.57(10) . . . . ?
C4 C5 C6 C1 0.9(2) . . . . ?
C13 Sn1 C7 C8 -48.29(11) . . . . ?
C1 Sn1 C7 C8 153.95(9) . . . . ?
O1 Sn1 C7 C8 -129.39(10) . . . . ?
Cl1 Sn1 C7 C8 53.25(10) . . . . ?
C13 Sn1 C7 C12 129.99(9) . . . . ?
C1 Sn1 C7 C12 -27.77(11) . . . . ?
O1 Sn1 C7 C12 48.90(9) . . . . ?
Cl1 Sn1 C7 C12 -128.47(9) . . . . ?
C12 C7 C8 C9 -1.00(19) . . . . ?
Sn1 C7 C8 C9 177.31(10) . . . . ?
C7 C8 C9 C10 1.7(2) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C10 C11 C12 C7 1.92(19) . . . . ?
C8 C7 C12 C11 -0.79(18) . . . . ?
Sn1 C7 C12 C11 -179.10(9) . . . . ?
C7 Sn1 C13 C18 -6.74(11) . . . . ?
C1 Sn1 C13 C18 152.38(9) . . . . ?
O1 Sn1 C13 C18 72.77(10) . . . . ?
Cl1 Sn1 C13 C18 -107.94(9) . . . . ?
C7 Sn1 C13 C14 173.62(9) . . . . ?
C1 Sn1 C13 C14 -27.25(11) . . . . ?
O1 Sn1 C13 C14 -106.86(10) . . . . ?
Cl1 Sn1 C13 C14 72.42(10) . . . . ?
C18 C13 C14 C15 -0.12(19) . . . . ?
Sn1 C13 C14 C15 179.52(10) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
C14 C13 C18 C17 -0.21(19) . . . . ?
Sn1 C13 C18 C17 -179.86(10) . . . . ?
O1 P1 C19 C20 135.12(11) . . . . ?
O2 P1 C19 C20 11.14(12) . . . . ?
C25 P1 C19 C20 -100.68(11) . . . . ?
O1 P1 C19 C24 -44.01(11) . . . . ?
O2 P1 C19 C24 -167.99(9) . . . . ?
C25 P1 C19 C24 80.20(10) . . . . ?
C24 C19 C20 C21 0.5(2) . . . . ?
P1 C19 C20 C21 -178.64(11) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C23 C24 C19 -0.4(2) . . . . ?
C20 C19 C24 C23 0.09(18) . . . . ?
P1 C19 C24 C23 179.25(10) . . . . ?
O1 P1 C25 C30 179.46(9) . . . . ?
O2 P1 C25 C30 -53.89(10) . . . . ?
C19 P1 C25 C30 53.89(11) . . . . ?
O1 P1 C25 C26 -0.30(11) . . . . ?
O2 P1 C25 C26 126.35(9) . . . . ?
C19 P1 C25 C26 -125.87(9) . . . . ?
C30 C25 C26 C27 -0.75(17) . . . . ?
P1 C25 C26 C27 179.01(9) . . . . ?
C25 C26 C27 C28 0.91(18) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C27 C28 C29 C30 -1.2(2) . . . . ?
C28 C29 C30 C25 1.4(2) . . . . ?
C26 C25 C30 C29 -0.41(18) . . . . ?
P1 C25 C30 C29 179.84(10) . . . . ?
P1 O2 C31 C33 101.49(11) . . . . ?
P1 O2 C31 C32 -79.54(12) . . . . ?
C33 C31 C32 C33 -0.4(2) . . . 2_776 ?
O2 C31 C32 C33 -179.37(10) . . . 2_776 ?
C32 C31 C33 C32 0.44(19) . . . 2_776 ?
O2 C31 C33 C32 179.37(10) . . . 2_776 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.056
