#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7029046
loop_
_publ_author_name
'Metre, Ramesh K.'
'Mohapatra, Chandrajeet'
'Sahoo, Dipankar'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Assembly of hexa- and trinuclear monoorganostannoxanes: hemi-labile
 nature of intramolecular N→ Sn coordination in RSnCl3 (R =
 2-phenylazophenyl).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3364
_journal_page_last               3371
_journal_paper_doi               10.1039/c3dt53050g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C96 H70 N16 O32 P4 Sn6, 2(C4 H8 O)'
_chemical_formula_sum            'C104 H86 N16 O34 P4 Sn6'
_chemical_formula_weight         2940.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.986(5)
_cell_angle_beta                 100.340(5)
_cell_angle_gamma                94.817(5)
_cell_formula_units_Z            1
_cell_length_a                   13.185(5)
_cell_length_b                   14.386(5)
_cell_length_c                   16.439(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2919.4(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.1388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15833
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1770
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         2.143
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1107P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                6259
_reflns_number_total             10694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53050g.txt
_cod_data_source_block           3
_cod_original_formula_sum        'C104 H86 N16 O34 P4 Sn6 '
_cod_database_code               7029046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sn1 Sn 0.95842(7) 0.30860(5) 0.50302(5) 0.0272(2) Uani 1 1 d .
Sn3 Sn 1.03650(6) 0.42099(5) 0.33579(5) 0.0268(2) Uani 1 1 d .
Sn2 Sn 0.79492(7) 0.35853(6) 0.35019(5) 0.0280(2) Uani 1 1 d .
P2 P 0.9435(3) 0.1986(2) 0.3040(2) 0.0295(7) Uani 1 1 d .
P1 P 1.2003(3) 0.4101(2) 0.5110(2) 0.0286(7) Uani 1 1 d .
O8 O 1.3033(6) 0.3607(5) 0.5220(5) 0.0329(19) Uani 1 1 d .
O4 O 0.9459(7) 0.0901(6) 0.2463(5) 0.036(2) Uani 1 1 d .
O3 O 0.8340(7) 0.2251(5) 0.2822(5) 0.036(2) Uani 1 1 d .
O6 O 1.1718(6) 0.4126(5) 0.4186(5) 0.0289(19) Uani 1 1 d .
O1 O 1.0234(6) 0.2680(5) 0.2840(5) 0.0295(19) Uani 1 1 d .
O2 O 0.9716(6) 0.1927(5) 0.3952(5) 0.0306(19) Uani 1 1 d .
O9 O 0.9465(5) 0.3930(5) 0.4203(5) 0.0232(17) Uani 1 1 d .
O7 O 1.2358(6) 0.5084(5) 0.5760(5) 0.0309(19) Uani 1 1 d .
O12 O 1.0563(6) 0.5726(5) 0.3981(5) 0.0277(18) Uani 1 1 d .
C1 C 0.9569(9) 0.2102(8) 0.5791(7) 0.029(3) Uani 1 1 d .
O11 O 0.8807(5) 0.4203(5) 0.2794(5) 0.0242(17) Uani 1 1 d .
N3 N 0.9735(8) 0.5436(7) 0.1996(6) 0.033(2) Uani 1 1 d .
O5 O 1.1175(6) 0.3480(5) 0.5351(5) 0.0301(19) Uani 1 1 d .
N2 N 0.7404(8) 0.2713(7) 0.6716(6) 0.034(2) Uani 1 1 d .
O13 O 0.6784(8) 0.1203(6) 0.4054(6) 0.052(3) Uani 1 1 d .
N5 N 0.6711(8) 0.2987(7) 0.1530(6) 0.036(2) Uani 1 1 d .
C3 C 1.0190(10) 0.0715(8) 0.6183(8) 0.036(3) Uani 1 1 d .
H3 H 1.0623 0.0233 0.6131 0.043 Uiso 1 1 calc R
O14 O 1.3476(9) -0.0381(8) 0.2734(8) 0.069(3) Uani 1 1 d .
C42 C 1.2477(10) 0.2104(9) 0.4042(8) 0.035(3) Uani 1 1 d .
H42 H 1.1876 0.2331 0.3831 0.042 Uiso 1 1 calc R
O10 O 0.7974(7) 0.2956(5) 0.4511(5) 0.037(2) Uani 1 1 d .
N4 N 0.9541(8) 0.6047(7) 0.1612(7) 0.035(2) Uani 1 1 d .
C12 C 0.6665(10) 0.4001(9) 0.6187(8) 0.036(3) Uani 1 1 d .
H12 H 0.7103 0.3973 0.5799 0.043 Uiso 1 1 calc R
C6 C 0.8879(8) 0.2127(8) 0.6362(7) 0.025(3) Uani 1 1 d .
C25 C 1.1069(9) 0.4396(8) 0.2318(7) 0.030(3) Uani 1 1 d .
C5 C 0.8819(10) 0.1437(9) 0.6809(8) 0.035(3) Uani 1 1 d .
H5 H 0.8332 0.1434 0.7155 0.042 Uiso 1 1 calc R
N6 N 0.6426(10) 0.2600(9) 0.0732(7) 0.055(3) Uani 1 1 d .
O17 O 0.8191(10) -0.1553(9) -0.1415(7) 0.085(4) Uani 1 1 d .
C46 C 0.8669(11) -0.0259(11) -0.0174(9) 0.050(4) Uani 1 1 d .
O15 O 1.4471(9) -0.0448(8) 0.3898(8) 0.070(3) Uani 1 1 d .
C18 C 0.5967(10) 0.2915(9) 0.2037(9) 0.038(3) Uani 1 1 d .
C14 C 0.5664(9) 0.3115(9) 0.3458(9) 0.036(3) Uani 1 1 d .
H14 H 0.5910 0.3268 0.4052 0.044 Uiso 1 1 calc R
C50 C 0.6960(13) -0.0474(10) 0.3731(10) 0.059(4) Uani 1 1 d .
H50A H 0.7490 -0.0890 0.3801 0.071 Uiso 1 1 calc R
H50B H 0.6286 -0.0819 0.3708 0.071 Uiso 1 1 calc R
C15 C 0.4618(13) 0.2809(10) 0.3103(10) 0.057(4) Uani 1 1 d .
H15 H 0.4150 0.2786 0.3461 0.068 Uiso 1 1 calc R
C19 C 0.7216(11) 0.2639(9) 0.0238(9) 0.039(3) Uani 1 1 d .
C34 C 0.6897(12) 0.7314(10) 0.2057(10) 0.050(4) Uani 1 1 d .
H34 H 0.6287 0.7577 0.2127 0.060 Uiso 1 1 calc R
C8 C 0.6078(14) 0.3463(11) 0.7293(9) 0.063(5) Uani 1 1 d .
H8 H 0.6118 0.3058 0.7648 0.075 Uiso 1 1 calc R
C31 C 0.8627(10) 0.6486(9) 0.1817(9) 0.040(3) Uani 1 1 d .
C29 C 1.1129(11) 0.5065(10) 0.1140(8) 0.043(3) Uani 1 1 d .
H29 H 1.0853 0.5421 0.0780 0.051 Uiso 1 1 calc R
C26 C 1.1875(9) 0.3958(9) 0.2154(7) 0.035(3) Uani 1 1 d .
H26 H 1.2127 0.3566 0.2487 0.041 Uiso 1 1 calc R
C41 C 1.2696(10) 0.1202(9) 0.3606(9) 0.038(3) Uani 1 1 d .
H41 H 1.2260 0.0815 0.3094 0.045 Uiso 1 1 calc R
C30 C 1.0658(10) 0.4990(9) 0.1805(7) 0.033(3) Uani 1 1 d .
C9 C 0.5369(11) 0.4098(11) 0.7342(9) 0.051(4) Uani 1 1 d .
H9 H 0.4942 0.4136 0.7740 0.061 Uiso 1 1 calc R
C37 C 1.3142(10) 0.2658(9) 0.4780(8) 0.032(3) Uani 1 1 d .
C17 C 0.4952(11) 0.2594(10) 0.1672(9) 0.050(4) Uani 1 1 d .
H17A H 0.4722 0.2419 0.1074 0.060 Uiso 1 1 calc R
C39 C 1.4286(13) 0.1424(10) 0.4704(9) 0.051(4) Uani 1 1 d .
H39 H 1.4894 0.1201 0.4909 0.061 Uiso 1 1 calc R
C36 C 0.8235(10) 0.6496(9) 0.2546(8) 0.040(3) Uani 1 1 d .
H36 H 0.8575 0.6230 0.2956 0.048 Uiso 1 1 calc R
C32 C 0.8187(13) 0.6940(11) 0.1229(11) 0.062(4) Uani 1 1 d .
H32 H 0.8473 0.6968 0.0757 0.074 Uiso 1 1 calc R
C49 C 0.7204(12) 0.0486(11) 0.4444(11) 0.064(5) Uani 1 1 d .
H49A H 0.6881 0.0445 0.4921 0.077 Uiso 1 1 calc R
H49B H 0.7951 0.0661 0.4660 0.077 Uiso 1 1 calc R
C11 C 0.5910(9) 0.4655(10) 0.6239(9) 0.043(3) Uani 1 1 d .
H11 H 0.5848 0.5060 0.5884 0.051 Uiso 1 1 calc R
C43 C 0.9181(12) 0.0546(10) 0.1595(9) 0.047(4) Uani 1 1 d .
C45 C 0.8675(12) -0.0853(11) 0.0366(10) 0.059(4) Uani 1 1 d .
H45 H 0.8480 -0.1524 0.0136 0.071 Uiso 1 1 calc R
O16 O 0.8441(11) -0.0123(10) -0.1561(8) 0.082(4) Uani 1 1 d .
C27 C 1.2372(11) 0.4065(10) 0.1484(8) 0.048(4) Uani 1 1 d .
H27 H 1.2948 0.3761 0.1370 0.058 Uiso 1 1 calc R
C21 C 0.7577(17) 0.2294(12) -0.1164(11) 0.073(5) Uani 1 1 d .
H21 H 0.7344 0.2039 -0.1760 0.087 Uiso 1 1 calc R
C35 C 0.7352(12) 0.6897(10) 0.2662(10) 0.051(4) Uani 1 1 d .
H35 H 0.7065 0.6888 0.3138 0.061 Uiso 1 1 calc R
C38 C 1.4008(11) 0.2348(10) 0.5142(9) 0.044(4) Uani 1 1 d .
H38 H 1.4418 0.2730 0.5669 0.052 Uiso 1 1 calc R
C13 C 0.6341(9) 0.3193(8) 0.2924(7) 0.028(3) Uani 1 1 d .
C16 C 0.4260(12) 0.2531(10) 0.2201(12) 0.062(4) Uani 1 1 d .
H16 H 0.3559 0.2305 0.1959 0.074 Uiso 1 1 calc R
C10 C 0.5281(12) 0.4680(10) 0.6814(9) 0.052(4) Uani 1 1 d .
H10 H 0.4782 0.5101 0.6846 0.063 Uiso 1 1 calc R
C40 C 1.3592(15) 0.0899(9) 0.3965(9) 0.058(5) Uani 1 1 d .
C47 C 0.8878(14) 0.0694(12) 0.0161(10) 0.070(5) Uani 1 1 d .
H47 H 0.8860 0.1088 -0.0204 0.084 Uiso 1 1 calc R
C33 C 0.7283(14) 0.7360(11) 0.1380(11) 0.064(5) Uani 1 1 d .
H33 H 0.6958 0.7671 0.1000 0.077 Uiso 1 1 calc R
C20 C 0.6892(12) 0.2300(11) -0.0626(9) 0.052(4) Uani 1 1 d .
H20 H 0.6191 0.2066 -0.0864 0.063 Uiso 1 1 calc R
C7 C 0.6739(10) 0.3406(9) 0.6726(8) 0.034(3) Uani 1 1 d .
C28 C 1.1939(12) 0.4660(10) 0.0999(9) 0.049(4) Uani 1 1 d .
H28 H 1.2251 0.4764 0.0561 0.059 Uiso 1 1 calc R
C2 C 1.0227(10) 0.1408(8) 0.5714(7) 0.034(3) Uani 1 1 d .
H2 H 1.0699 0.1391 0.5354 0.041 Uiso 1 1 calc R
N8 N 0.8395(11) -0.0650(11) -0.1091(9) 0.070(4) Uani 1 1 d .
C23 C 0.8943(14) 0.3071(11) 0.0055(9) 0.066(5) Uani 1 1 d .
H23 H 0.9643 0.3308 0.0293 0.079 Uiso 1 1 calc R
N7 N 1.3857(10) -0.0062(8) 0.3498(9) 0.051(3) Uani 1 1 d .
C4 C 0.9471(12) 0.0789(9) 0.6729(9) 0.047(4) Uani 1 1 d .
H4 H 0.9456 0.0352 0.7053 0.057 Uiso 1 1 calc R
C44 C 0.8964(12) -0.0442(11) 0.1213(11) 0.062(4) Uani 1 1 d .
H44 H 0.9022 -0.0848 0.1568 0.074 Uiso 1 1 calc R
C24 C 0.8171(14) 0.3120(12) 0.0598(9) 0.067(5) Uani 1 1 d .
H24 H 0.8343 0.3479 0.1181 0.081 Uiso 1 1 calc R
C52 C 0.6425(16) 0.0746(11) 0.3118(10) 0.080(6) Uani 1 1 d .
H52A H 0.6636 0.1174 0.2795 0.096 Uiso 1 1 calc R
H52B H 0.5674 0.0574 0.2961 0.096 Uiso 1 1 calc R
C22 C 0.8587(15) 0.2657(11) -0.0828(10) 0.067(5) Uani 1 1 d .
H22 H 0.9052 0.2630 -0.1194 0.080 Uiso 1 1 calc R
C51 C 0.6960(15) -0.0145(11) 0.2961(12) 0.079(6) Uani 1 1 d .
H51A H 0.6584 -0.0646 0.2443 0.094 Uiso 1 1 calc R
H51B H 0.7666 0.0012 0.2898 0.094 Uiso 1 1 calc R
C48 C 0.9128(13) 0.1127(12) 0.1060(9) 0.065(5) Uani 1 1 d .
H48 H 0.9257 0.1803 0.1290 0.078 Uiso 1 1 calc R
N1 N 0.8190(8) 0.2856(6) 0.6411(6) 0.030(2) Uani 1 1 d .
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 Sn1 O5 90.1(3) . .
O9 Sn1 O12 89.5(3) . 2_766
O5 Sn1 O12 89.6(3) . 2_766
O9 Sn1 O10 74.6(3) . .
O5 Sn1 O10 164.6(3) . .
O12 Sn1 O10 88.9(3) 2_766 .
O9 Sn1 O2 86.3(3) . .
O5 Sn1 O2 90.8(3) . .
O12 Sn1 O2 175.9(3) 2_766 .
O10 Sn1 O2 89.6(3) . .
O9 Sn1 C1 173.7(4) . .
O5 Sn1 C1 95.1(4) . .
O12 Sn1 C1 94.1(4) 2_766 .
O10 Sn1 C1 100.3(4) . .
O2 Sn1 C1 90.0(4) . .
O6 Sn3 O9 91.2(3) . .
O6 Sn3 O11 163.8(3) . .
O9 Sn3 O11 72.6(3) . .
O6 Sn3 O1 86.9(3) . .
O9 Sn3 O1 86.2(3) . .
O11 Sn3 O1 91.6(3) . .
O6 Sn3 O12 88.7(3) . .
O9 Sn3 O12 91.4(3) . .
O11 Sn3 O12 91.9(3) . .
O1 Sn3 O12 174.9(3) . .
O6 Sn3 C25 97.3(4) . .
O9 Sn3 C25 170.5(4) . .
O11 Sn3 C25 98.8(4) . .
O1 Sn3 C25 90.0(3) . .
O12 Sn3 C25 93.1(3) . .
O9 Sn2 O11 73.4(3) . .
O9 Sn2 O7 88.5(3) . 2_766
O11 Sn2 O7 94.5(3) . 2_766
O9 Sn2 O10 74.7(3) . .
O11 Sn2 O10 147.0(3) . .
O7 Sn2 O10 93.0(3) 2_766 .
O9 Sn2 O3 88.0(3) . .
O11 Sn2 O3 85.8(3) . .
O7 Sn2 O3 176.3(3) 2_766 .
O10 Sn2 O3 84.8(3) . .
O9 Sn2 C13 172.6(4) . .
O11 Sn2 C13 113.9(4) . .
O7 Sn2 C13 89.6(4) 2_766 .
O10 Sn2 C13 98.2(4) . .
O3 Sn2 C13 93.6(4) . .
O2 P2 O3 112.5(5) . .
O2 P2 O1 112.8(5) . .
O3 P2 O1 110.5(4) . .
O2 P2 O4 103.3(4) . .
O3 P2 O4 108.9(5) . .
O1 P2 O4 108.5(4) . .
O7 P1 O6 114.1(5) . .
O7 P1 O5 113.3(5) . .
O6 P1 O5 112.9(5) . .
O7 P1 O8 100.9(4) . .
O6 P1 O8 108.3(4) . .
O5 P1 O8 106.2(4) . .
C37 O8 P1 125.9(8) . .
C43 O4 P2 127.0(8) . .
P2 O3 Sn2 121.0(5) . .
P1 O6 Sn3 135.6(5) . .
P2 O1 Sn3 121.8(4) . .
P2 O2 Sn1 121.7(4) . .
Sn1 O9 Sn2 105.8(3) . .
Sn1 O9 Sn3 133.6(3) . .
Sn2 O9 Sn3 105.8(3) . .
P1 O7 Sn2 151.2(5) . 2_766
Sn1 O12 Sn3 152.2(4) 2_766 .
C2 C1 C6 118.6(10) . .
C2 C1 Sn1 119.4(8) . .
C6 C1 Sn1 121.9(8) . .
Sn2 O11 Sn3 104.9(3) . .
N4 N3 C30 112.6(9) . .
P1 O5 Sn1 138.5(5) . .
N1 N2 C7 114.9(9) . .
C49 O13 C52 109.1(11) . .
N6 N5 C18 117.0(11) . .
C4 C3 C2 117.3(11) . .
C37 C42 C41 119.9(12) . .
Sn2 O10 Sn1 102.6(3) . .
N3 N4 C31 111.6(9) . .
C7 C12 C11 119.0(12) . .
C5 C6 C1 121.6(10) . .
C5 C6 N1 121.5(9) . .
C1 C6 N1 116.7(9) . .
C26 C25 C30 120.1(11) . .
C26 C25 Sn3 119.7(9) . .
C30 C25 Sn3 120.2(8) . .
C4 C5 C6 118.1(11) . .
N5 N6 C19 115.8(12) . .
C47 C46 C45 119.9(14) . .
C47 C46 N8 118.2(15) . .
C45 C46 N8 121.8(14) . .
C17 C18 C13 122.4(13) . .
C17 C18 N5 121.4(12) . .
C13 C18 N5 116.2(11) . .
C13 C14 C15 119.5(13) . .
C51 C50 C49 101.5(13) . .
C14 C15 C16 119.9(15) . .
C24 C19 C20 121.1(14) . .
C24 C19 N6 122.2(13) . .
C20 C19 N6 115.9(13) . .
C33 C34 C35 123.3(14) . .
C9 C8 C7 121.3(13) . .
C32 C31 C36 121.4(13) . .
C32 C31 N4 114.0(12) . .
C36 C31 N4 124.6(11) . .
C28 C29 C30 122.1(13) . .
C25 C26 C27 121.9(12) . .
C42 C41 C40 117.1(13) . .
C29 C30 C25 117.5(12) . .
C29 C30 N3 124.5(11) . .
C25 C30 N3 118.0(10) . .
C8 C9 C10 120.4(14) . .
C42 C37 C38 122.8(12) . .
C42 C37 O8 123.9(11) . .
C38 C37 O8 113.2(11) . .
C18 C17 C16 118.9(14) . .
C40 C39 C38 115.0(15) . .
C35 C36 C31 119.9(13) . .
C31 C32 C33 116.7(14) . .
O13 C49 C50 105.7(13) . .
C10 C11 C12 119.1(13) . .
O4 C43 C48 123.1(12) . .
O4 C43 C44 119.5(13) . .
C48 C43 C44 117.3(14) . .
C44 C45 C46 118.7(15) . .
C28 C27 C26 115.8(12) . .
C22 C21 C20 120.0(16) . .
C36 C35 C34 118.1(14) . .
C37 C38 C39 119.5(14) . .
C14 C13 C18 119.3(11) . .
C14 C13 Sn2 117.5(9) . .
C18 C13 Sn2 122.8(9) . .
C17 C16 C15 119.9(15) . .
C9 C10 C11 121.1(14) . .
C39 C40 C41 125.5(14) . .
C39 C40 N7 116.3(16) . .
C41 C40 N7 118.2(13) . .
C46 C47 C48 121.0(15) . .
C34 C33 C32 120.4(14) . .
C19 C20 C21 121.0(16) . .
C8 C7 N2 116.0(12) . .
C8 C7 C12 119.1(12) . .
N2 C7 C12 124.8(11) . .
C29 C28 C27 122.5(13) . .
C1 C2 C3 120.2(11) . .
O16 N8 O17 120.0(15) . .
O16 N8 C46 121.2(15) . .
O17 N8 C46 118.6(16) . .
C22 C23 C24 117.1(15) . .
O14 N7 O15 124.7(13) . .
O14 N7 C40 116.9(13) . .
O15 N7 C40 118.3(14) . .
C5 C4 C3 124.1(11) . .
C45 C44 C43 123.5(16) . .
C19 C24 C23 118.4(13) . .
O13 C52 C51 102.5(14) . .
C21 C22 C23 121.0(15) . .
C50 C51 C52 104.8(13) . .
C43 C48 C47 119.4(15) . .
N2 N1 C6 116.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O9 2.052(7) .
Sn1 O5 2.058(8) .
Sn1 O12 2.059(7) 2_766
Sn1 O10 2.113(9) .
Sn1 O2 2.117(7) .
Sn1 C1 2.132(10) .
Sn3 O6 2.075(8) .
Sn3 O9 2.078(7) .
Sn3 O11 2.095(7) .
Sn3 O1 2.109(7) .
Sn3 O12 2.110(7) .
Sn3 C25 2.153(11) .
Sn2 O9 2.064(7) .
Sn2 O11 2.072(7) .
Sn2 O7 2.080(7) 2_766
Sn2 O10 2.094(7) .
Sn2 O3 2.095(8) .
Sn2 C13 2.121(11) .
P2 O2 1.507(8) .
P2 O3 1.530(9) .
P2 O1 1.531(8) .
P2 O4 1.595(8) .
P1 O7 1.495(8) .
P1 O6 1.510(8) .
P1 O5 1.529(8) .
P1 O8 1.589(8) .
O8 C37 1.391(14) .
O4 C43 1.345(15) .
O7 Sn2 2.080(7) 2_766
O12 Sn1 2.059(7) 2_766
C1 C2 1.372(15) .
C1 C6 1.416(14) .
N3 N4 1.233(12) .
N3 C30 1.466(15) .
N2 N1 1.255(13) .
N2 C7 1.382(14) .
O13 C49 1.454(17) .
O13 C52 1.468(17) .
N5 N6 1.248(13) .
N5 C18 1.411(15) .
C3 C4 1.410(17) .
C3 C2 1.421(15) .
O14 N7 1.209(15) .
C42 C37 1.357(17) .
C42 C41 1.380(16) .
N4 C31 1.456(15) .
C12 C7 1.388(16) .
C12 C11 1.424(16) .
C6 C5 1.394(15) .
C6 N1 1.439(13) .
C25 C26 1.312(16) .
C25 C30 1.430(16) .
C5 C4 1.317(17) .
N6 C19 1.439(17) .
O17 N8 1.246(17) .
C46 C47 1.31(2) .
C46 C45 1.39(2) .
C46 N8 1.422(19) .
O15 N7 1.216(15) .
C18 C17 1.349(18) .
C18 C13 1.384(17) .
C14 C13 1.377(16) .
C14 C15 1.380(19) .
C50 C51 1.47(2) .
C50 C49 1.51(2) .
C15 C16 1.41(2) .
C19 C24 1.33(2) .
C19 C20 1.343(18) .
C34 C33 1.32(2) .
C34 C35 1.373(19) .
C8 C9 1.36(2) .
C8 C7 1.376(18) .
C31 C32 1.381(19) .
C31 C36 1.385(16) .
C29 C28 1.285(18) .
C29 C30 1.376(16) .
C26 C27 1.415(16) .
C41 C40 1.38(2) .
C9 C10 1.359(19) .
C37 C38 1.359(16) .
C17 C16 1.382(19) .
C39 C40 1.37(2) .
C39 C38 1.439(18) .
C36 C35 1.363(18) .
C32 C33 1.41(2) .
C11 C10 1.362(18) .
C43 C48 1.367(19) .
C43 C44 1.369(19) .
C45 C44 1.32(2) .
O16 N8 1.227(18) .
C27 C28 1.411(19) .
C21 C22 1.35(2) .
C21 C20 1.37(2) .
C40 N7 1.489(17) .
C47 C48 1.401(19) .
C23 C22 1.38(2) .
C23 C24 1.46(2) .
C52 C51 1.50(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 147 48 ' '
2 0.500 1.000 1.000 169 53 ' '
