#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:06:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178885 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/14/4111486.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_4111486
loop_
_publ_author_name
'Reyes García-Zarracino'
'Herbert Höpfl'
_publ_contact_author_address
;
     Centro de Inverstigaciones Químicas
     Universidad Autónoma del Estado de Morelos
     Av. Universidad 1001, C.P. 62210 Cuernavaca
     México
;
_publ_contact_author_email       hhopfl@buzon.uaem.mx
_publ_contact_author_fax         '+52 777-329-7997'
_publ_contact_author_name        'Herbert Höpfl'
_publ_contact_author_phone       '+52 777-329-7997'
_publ_section_title
;
 Self-Assembly of Diorganotin(IV) Oxides (R = Me,nBu, Ph) and
 2,5-Pyridinedicarboxylic Acid to Polymeric and Trinuclear Macrocyclic
 Hybrids with Porous Solid-State Structures: Influence of Substituents and
 Solvent on the Supramolecular Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3120
_journal_page_last               3130
_journal_paper_doi               10.1021/ja0437095
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C45 H63 Sn3 N3 O12, 3(C H4 O), H2 O'
_chemical_formula_sum            'C48 H77 N3 O16 Sn3'
_chemical_formula_weight         1308.20
_chemical_melting_point          579(1)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.730(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.594(4)
_cell_length_b                   9.5792(14)
_cell_length_c                   24.200(4)
_cell_measurement_reflns_used    2209
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.2
_cell_measurement_theta_min      4.6
_cell_volume                     5599.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14271
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.575
_refine_diff_density_min         -2.227
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8077
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0575P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                6879
_reflns_number_total             8077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0437095si20041202_030437_2.cif
_cod_data_source_block           zgarviem
_cod_original_cell_volume        5599.6(14)
_cod_database_code               4111486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.45041(4) 0.16473(9) 0.76583(4) 0.0102(2) Uani 1 1 d .
N1 N 0.3526(5) 0.1882(12) 0.7416(5) 0.0154(15) Uani 1 1 d .
O1 O 0.4326(4) 0.0798(9) 0.8421(4) 0.0148(12) Uani 1 1 d .
O2 O 0.3819(4) 0.1202(10) 0.8957(4) 0.0174(13) Uani 1 1 d .
O3 O 0.1632(4) 0.2173(10) 0.6091(4) 0.0207(13) Uani 1 1 d .
O4 O 0.2208(4) 0.3202(10) 0.5790(4) 0.0169(13) Uani 1 1 d .
C1 C 0.3113(5) 0.2259(14) 0.6883(6) 0.0148(17) Uani 1 1 d .
H1 H 0.3195 0.2497 0.6548 0.018 Uiso 1 1 calc R
C2 C 0.2572(5) 0.2302(14) 0.6818(6) 0.0136(17) Uani 1 1 d .
C3 C 0.2447(5) 0.1985(15) 0.7306(6) 0.0189(19) Uani 1 1 d .
H3 H 0.2074 0.1942 0.7259 0.023 Uiso 1 1 calc R
C4 C 0.2881(6) 0.1734(16) 0.7860(6) 0.022(2) Uani 1 1 d .
H4 H 0.2816 0.1662 0.8216 0.026 Uiso 1 1 calc R
C5 C 0.3411(5) 0.1587(14) 0.7898(6) 0.0145(17) Uani 1 1 d .
C6 C 0.3887(6) 0.1157(14) 0.8460(6) 0.0153(18) Uani 1 1 d .
C7 C 0.2107(6) 0.2596(15) 0.6197(6) 0.020(3) Uani 1 1 d .
C8 C 0.4629(6) 0.3604(15) 0.8129(6) 0.0182(19) Uani 1 1 d .
H8A H 0.4265 0.4075 0.7993 0.022 Uiso 1 1 calc R
H8B H 0.4759 0.3406 0.8568 0.022 Uiso 1 1 calc R
C9 C 0.5030(6) 0.4614(15) 0.8050(7) 0.023(2) Uani 1 1 d .
H9A H 0.4892 0.4905 0.7619 0.028 Uiso 1 1 calc R
H9B H 0.5395 0.4161 0.8168 0.028 Uiso 1 1 calc R
C10 C 0.5089(6) 0.5917(16) 0.8464(7) 0.028(2) Uani 1 1 d .
H10A H 0.4718 0.6326 0.8358 0.034 Uiso 1 1 calc R
H10B H 0.5239 0.5616 0.8894 0.034 Uiso 1 1 calc R
C11 C 0.5465(7) 0.7021(17) 0.8392(8) 0.034(2) Uani 1 1 d .
H11A H 0.5809 0.6584 0.8422 0.051 Uiso 1 1 calc R
H11B H 0.5551 0.7723 0.8713 0.051 Uiso 1 1 calc R
H11C H 0.5279 0.7471 0.7994 0.051 Uiso 1 1 calc R
C12 C 0.4328(6) -0.0230(14) 0.7142(7) 0.0209(19) Uani 1 1 d .
H12A H 0.4141 0.0035 0.6708 0.025 Uiso 1 1 calc R
H12B H 0.4687 -0.0653 0.7204 0.025 Uiso 1 1 calc R
C13 C 0.3984(7) -0.1365(16) 0.7249(8) 0.034(2) Uani 1 1 d .
H13A H 0.3621 -0.0973 0.7190 0.040 Uiso 1 1 calc R
H13B H 0.4172 -0.1690 0.7676 0.040 Uiso 1 1 calc R
C14 C 0.3892(7) -0.2597(16) 0.6828(8) 0.031(2) Uani 1 1 d .
H14A H 0.3694 -0.2266 0.6403 0.037 Uiso 1 1 calc R
H14B H 0.4258 -0.2951 0.6875 0.037 Uiso 1 1 calc R
C15 C 0.3570(8) -0.3794(18) 0.6924(8) 0.043(3) Uani 1 1 d .
H15A H 0.3690 -0.3948 0.7362 0.065 Uiso 1 1 calc R
H15B H 0.3638 -0.4641 0.6738 0.065 Uiso 1 1 calc R
H15C H 0.3174 -0.3573 0.6737 0.065 Uiso 1 1 calc R
Sn21 Sn 0.12842(4) 0.27659(11) 0.50482(4) 0.0164(2) Uani 1 1 d .
N21 N 0.1643(5) 0.4231(12) 0.4477(5) 0.0154(15) Uani 1 1 d .
O21 O 0.0661(4) 0.2957(9) 0.4084(4) 0.0148(12) Uani 1 1 d .
O22 O 0.0346(4) 0.4174(10) 0.3203(4) 0.0174(13) Uani 1 1 d .
O23 O 0.2933(4) 0.2768(10) 0.9176(4) 0.0207(13) Uani 1 1 d .
O24 O 0.3263(4) 0.4106(10) 0.9985(4) 0.0169(13) Uani 1 1 d .
C21 C 0.2159(6) 0.4808(14) 0.4678(6) 0.0148(17) Uani 1 1 d .
H21 H 0.2427 0.4599 0.5076 0.018 Uiso 1 1 calc R
C22 C 0.2298(5) 0.5697(14) 0.4309(6) 0.0136(17) Uani 1 1 d .
C23 C 0.1891(5) 0.6019(16) 0.3723(6) 0.0189(19) Uani 1 1 d .
H23 H 0.1972 0.6635 0.3464 0.023 Uiso 1 1 calc R
C24 C 0.1378(6) 0.5429(15) 0.3534(6) 0.022(2) Uani 1 1 d .
H24 H 0.1099 0.5632 0.3141 0.026 Uiso 1 1 calc R
C25 C 0.1267(5) 0.4537(14) 0.3916(6) 0.0145(17) Uani 1 1 d .
C26 C 0.0716(6) 0.3845(14) 0.3734(6) 0.0153(18) Uani 1 1 d .
C27 C 0.2864(6) 0.3660(15) 0.9513(6) 0.019(3) Uani 1 1 d .
C28 C 0.0986(6) 0.4556(15) 0.5328(6) 0.0182(19) Uani 1 1 d .
H28A H 0.0883 0.4273 0.5660 0.022 Uiso 1 1 calc R
H28B H 0.1296 0.5227 0.5503 0.022 Uiso 1 1 calc R
C29 C 0.0488(6) 0.5336(15) 0.4844(7) 0.023(2) Uani 1 1 d .
H29A H 0.0189 0.4661 0.4623 0.028 Uiso 1 1 calc R
H29B H 0.0603 0.5779 0.4545 0.028 Uiso 1 1 calc R
C30 C 0.0267(6) 0.6471(17) 0.5143(7) 0.028(2) Uani 1 1 d .
H30A H 0.0173 0.6039 0.5459 0.034 Uiso 1 1 calc R
H30B H 0.0557 0.7182 0.5341 0.034 Uiso 1 1 calc R
C31 C -0.0243(7) 0.7164(17) 0.4667(7) 0.034(2) Uani 1 1 d .
H31A H -0.0168 0.7445 0.4319 0.051 Uiso 1 1 calc R
H31B H -0.0338 0.7990 0.4843 0.051 Uiso 1 1 calc R
H31C H -0.0553 0.6505 0.4530 0.051 Uiso 1 1 calc R
C32 C 0.1572(6) 0.0925(14) 0.4812(7) 0.0209(19) Uani 1 1 d .
H32A H 0.1259 0.0470 0.4475 0.025 Uiso 1 1 calc R
H32B H 0.1851 0.1175 0.4656 0.025 Uiso 1 1 calc R
C33 C 0.1835(7) -0.0144(17) 0.5334(8) 0.034(2) Uani 1 1 d .
H33A H 0.2166 0.0292 0.5655 0.040 Uiso 1 1 calc R
H33B H 0.1567 -0.0325 0.5512 0.040 Uiso 1 1 calc R
C34 C 0.2001(7) -0.1493(15) 0.5174(7) 0.031(2) Uani 1 1 d .
H34A H 0.2249 -0.1325 0.4970 0.037 Uiso 1 1 calc R
H34B H 0.1667 -0.1982 0.4883 0.037 Uiso 1 1 calc R
C35 C 0.2291(8) -0.2411(17) 0.5717(8) 0.043(3) Uani 1 1 d .
H35A H 0.2648 -0.1994 0.5980 0.065 Uiso 1 1 calc R
H35B H 0.2352 -0.3333 0.5581 0.065 Uiso 1 1 calc R
H35C H 0.2062 -0.2506 0.5944 0.065 Uiso 1 1 calc R
Sn41 Sn 0.38919(3) 0.29486(9) 0.96560(4) 0.0126(2) Uani 1 1 d .
N41 N 0.4508(4) 0.4427(12) 1.0480(5) 0.0154(15) Uani 1 1 d .
O41 O 0.4776(4) 0.2708(10) 0.9764(4) 0.0148(12) Uani 1 1 d .
O42 O 0.5632(4) 0.3609(10) 1.0121(4) 0.0174(13) Uani 1 1 d .
O43 O 0.4998(4) 0.2341(10) 0.7112(4) 0.0207(13) Uani 1 1 d .
O44 O 0.4134(4) 0.3076(10) 0.6693(4) 0.0169(13) Uani 1 1 d .
C41 C 0.4370(6) 0.5261(14) 1.0840(6) 0.0148(17) Uani 1 1 d .
H41 H 0.3996 0.5292 1.0789 0.018 Uiso 1 1 calc R
C42 C 0.4764(5) 0.6081(14) 1.1287(6) 0.0136(17) Uani 1 1 d .
C43 C 0.5302(5) 0.6094(15) 1.1324(6) 0.0189(19) Uani 1 1 d .
H43 H 0.5574 0.6673 1.1616 0.023 Uiso 1 1 calc R
C44 C 0.5441(6) 0.5303(15) 1.0953(6) 0.022(2) Uani 1 1 d .
H44 H 0.5809 0.5297 1.0983 0.026 Uiso 1 1 calc R
C45 C 0.5025(6) 0.4481(14) 1.0516(6) 0.0145(17) Uani 1 1 d .
C46 C 0.5151(6) 0.3524(14) 1.0102(6) 0.0153(18) Uani 1 1 d .
C47 C 0.4620(6) 0.3067(14) 0.6719(6) 0.015(3) Uani 1 1 d .
C48 C 0.3817(6) 0.4519(14) 0.8996(6) 0.0182(19) Uani 1 1 d .
H48A H 0.4192 0.4896 0.9093 0.022 Uiso 1 1 calc R
H48B H 0.3689 0.4061 0.8593 0.022 Uiso 1 1 calc R
C49 C 0.3427(6) 0.5770(15) 0.8936(7) 0.023(2) Uani 1 1 d .
H49A H 0.3054 0.5420 0.8864 0.028 Uiso 1 1 calc R
H49B H 0.3572 0.6314 0.9319 0.028 Uiso 1 1 calc R
C50 C 0.3385(6) 0.6724(16) 0.8401(7) 0.028(2) Uani 1 1 d .
H50A H 0.3758 0.7063 0.8468 0.034 Uiso 1 1 calc R
H50B H 0.3233 0.6188 0.8016 0.034 Uiso 1 1 calc R
C51 C 0.3004(7) 0.7978(16) 0.8356(8) 0.034(2) Uani 1 1 d .
H51A H 0.2621 0.7652 0.8215 0.051 Uiso 1 1 calc R
H51B H 0.3027 0.8661 0.8066 0.051 Uiso 1 1 calc R
H51C H 0.3121 0.8414 0.8757 0.051 Uiso 1 1 calc R
C52 C 0.4003(6) 0.1217(15) 1.0241(7) 0.0209(19) Uani 1 1 d .
H52A H 0.4326 0.0671 1.0261 0.025 Uiso 1 1 calc R
H52B H 0.4089 0.1568 1.0656 0.025 Uiso 1 1 calc R
C53 C 0.3504(7) 0.0247(17) 1.0050(8) 0.034(2) Uani 1 1 d .
H53A H 0.3212 0.0706 1.0139 0.040 Uiso 1 1 calc R
H53B H 0.3353 0.0097 0.9605 0.040 Uiso 1 1 calc R
C54 C 0.3637(7) -0.1132(16) 1.0362(7) 0.031(2) Uani 1 1 d .
H54A H 0.3797 -0.0977 1.0807 0.037 Uiso 1 1 calc R
H54B H 0.3923 -0.1596 1.0265 0.037 Uiso 1 1 calc R
C55 C 0.3139(8) -0.2108(18) 1.0186(8) 0.043(3) Uani 1 1 d .
H55A H 0.2852 -0.1657 1.0279 0.065 Uiso 1 1 calc R
H55B H 0.3254 -0.2980 1.0417 0.065 Uiso 1 1 calc R
H55C H 0.2990 -0.2313 0.9750 0.065 Uiso 1 1 calc R
O91 O 0.1570(9) 0.022(2) 0.7813(9) 0.119(4) Uani 1 1 d .
H91 H 0.1515 -0.0594 0.7676 0.179 Uiso 1 1 calc R
C91 C 0.1836(13) 0.018(4) 0.8475(12) 0.130(8) Uani 1 1 d .
H91A H 0.2000 0.1096 0.8631 0.195 Uiso 1 1 calc R
H91B H 0.2126 -0.0531 0.8607 0.195 Uiso 1 1 calc R
H91C H 0.1560 -0.0041 0.8631 0.195 Uiso 1 1 calc R
O92 O 0.1169(9) 0.278(2) 0.7339(10) 0.119(4) Uani 1 1 d .
H92 H 0.1180 0.2007 0.7507 0.179 Uiso 1 1 calc R
C92 C 0.0649(13) 0.289(4) 0.6782(13) 0.130(8) Uani 1 1 d .
H92A H 0.0361 0.2332 0.6831 0.195 Uiso 1 1 calc R
H92B H 0.0710 0.2535 0.6435 0.195 Uiso 1 1 calc R
H92C H 0.0532 0.3866 0.6711 0.195 Uiso 1 1 calc R
O93 O 0.1703(8) 0.548(2) 0.7422(9) 0.119(4) Uani 1 1 d D
H93 H 0.1527 0.4727 0.7325 0.179 Uiso 1 1 calc RD
C93 C 0.1867(13) 0.590(4) 0.6943(11) 0.130(8) Uani 1 1 d .
H93A H 0.1858 0.6923 0.6910 0.195 Uiso 1 1 calc R
H93B H 0.1611 0.5498 0.6555 0.195 Uiso 1 1 calc R
H93C H 0.2244 0.5569 0.7040 0.195 Uiso 1 1 calc R
O94 O 0.6174(9) 0.256(2) 0.7714(9) 0.119(4) 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'
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
C12 Sn1 C8 175.9(6) . .
C12 Sn1 O22 88.2(5) . 4
C8 Sn1 O22 95.8(4) . 4
C12 Sn1 O1 96.1(5) . .
C8 Sn1 O1 85.4(4) . .
O22 Sn1 O1 83.7(3) 4 .
C12 Sn1 O43 86.9(5) . .
C8 Sn1 O43 93.1(4) . .
O22 Sn1 O43 76.6(3) 4 .
O1 Sn1 O43 160.0(3) . .
C12 Sn1 N1 89.2(5) . .
C8 Sn1 N1 87.7(5) . .
O22 Sn1 N1 153.1(4) 4 .
O1 Sn1 N1 70.0(3) . .
O43 Sn1 N1 130.0(4) . .
C12 Sn1 O44 90.6(4) . .
C8 Sn1 O44 86.0(4) . .
O22 Sn1 O44 130.5(3) 4 .
O1 Sn1 O44 145.5(3) . .
O43 Sn1 O44 53.9(3) . .
N1 Sn1 O44 76.3(3) . .
C1 N1 C5 119.6(12) . .
C1 N1 Sn1 128.1(9) . .
C5 N1 Sn1 112.3(8) . .
C6 O1 Sn1 119.0(8) . .
C6 O2 Sn41 134.4(9) . .
C7 O3 Sn21 93.0(9) . .
C7 O4 Sn21 91.1(8) . .
N1 C1 C2 120.6(12) . .
C1 C2 C3 120.4(12) . .
C1 C2 C7 119.7(12) . .
C3 C2 C7 119.7(12) . .
C4 C3 C2 117.7(12) . .
C3 C4 C5 120.0(14) . .
N1 C5 C4 120.9(13) . .
N1 C5 C6 115.8(12) . .
C4 C5 C6 123.3(12) . .
O1 C6 O2 125.1(12) . .
O1 C6 C5 118.2(12) . .
O2 C6 C5 116.7(12) . .
O3 C7 O4 121.0(13) . .
O3 C7 C2 118.6(13) . .
O4 C7 C2 120.3(12) . .
C9 C8 Sn1 117.0(10) . .
C8 C9 C10 108.5(12) . .
C11 C10 C9 112.2(13) . .
C13 C12 Sn1 120.5(11) . .
C12 C13 C14 112.6(14) . .
C15 C14 C13 115.6(15) . .
C32 Sn21 C28 176.6(6) . .
C32 Sn21 O21 88.8(5) . .
C28 Sn21 O21 93.1(4) . .
C32 Sn21 O42 84.9(5) . 4_454
C28 Sn21 O42 92.6(5) . 4_454
O21 Sn21 O42 82.5(3) . 4_454
C32 Sn21 O3 93.7(5) . .
C28 Sn21 O3 83.4(4) . .
O21 Sn21 O3 157.2(3) . .
O42 Sn21 O3 75.2(3) 4_454 .
C32 Sn21 O4 88.5(5) . .
C28 Sn21 O4 91.3(4) . .
O21 Sn21 O4 148.1(3) . .
O42 Sn21 O4 128.9(3) 4_454 .
O3 Sn21 O4 54.7(3) . .
C32 Sn21 N21 93.2(5) . .
C28 Sn21 N21 90.2(5) . .
O21 Sn21 N21 69.8(3) . .
O42 Sn21 N21 152.3(3) 4_454 .
O3 Sn21 N21 132.4(4) . .
O4 Sn21 N21 78.5(3) . .
C25 N21 C21 119.0(12) . .
C25 N21 Sn21 113.5(9) . .
C21 N21 Sn21 127.4(9) . .
C26 O21 Sn21 121.0(8) . .
C26 O22 Sn1 131.9(9) . 4_454
C27 O23 Sn41 93.1(9) . .
C27 O24 Sn41 88.9(8) . .
N21 C21 C22 121.1(12) . .
C21 C22 C23 118.7(12) . .
C21 C22 C27 122.6(12) . 2_564
C23 C22 C27 118.8(12) . 2_564
C24 C23 C22 119.0(13) . .
C23 C24 C25 119.6(13) . .
N21 C25 C24 122.5(13) . .
N21 C25 C26 115.2(12) . .
C24 C25 C26 122.3(12) . .
O21 C26 O22 125.6(13) . .
O21 C26 C25 118.7(12) . .
O22 C26 C25 115.5(12) . .
O23 C27 O24 121.7(13) . .
O23 C27 C22 117.8(12) . 2_565
O24 C27 C22 120.2(13) . 2_565
C29 C28 Sn21 117.8(9) . .
C28 C29 C30 110.9(12) . .
C31 C30 C29 110.2(13) . .
C33 C32 Sn21 115.1(10) . .
C34 C33 C32 116.7(14) . .
C33 C34 C35 112.8(14) . .
C52 Sn41 C48 172.4(6) . .
C52 Sn41 O41 89.8(5) . .
C48 Sn41 O41 85.7(5) . .
C52 Sn41 O23 95.3(5) . .
C48 Sn41 O23 86.6(5) . .
O41 Sn41 O23 156.7(3) . .
C52 Sn41 O2 82.5(5) . .
C48 Sn41 O2 90.5(4) . .
O41 Sn41 O2 77.1(3) . .
O23 Sn41 O2 81.0(3) . .
C52 Sn41 O24 93.5(5) . .
C48 Sn41 O24 93.6(4) . .
O41 Sn41 O24 147.3(3) . .
O23 Sn41 O24 55.2(3) . .
O2 Sn41 O24 135.6(3) . .
C52 Sn41 N41 92.9(5) . .
C48 Sn41 N41 91.3(5) . .
O41 Sn41 N41 69.8(4) . .
O23 Sn41 N41 132.4(4) . .
O2 Sn41 N41 146.6(3) . .
O24 Sn41 N41 77.5(3) . .
C45 N41 C41 119.1(12) . .
C45 N41 Sn41 113.3(9) . .
C41 N41 Sn41 127.2(9) . .
C46 O41 Sn41 120.8(9) . .
C46 O42 Sn21 139.8(9) . 4
C47 O43 Sn1 97.2(8) . .
C47 O44 Sn1 87.4(8) . .
N41 C41 C42 121.4(13) . .
C41 C42 C43 118.1(13) . .
C41 C42 C47 121.5(12) . 2_565
C43 C42 C47 120.4(12) . 2_565
C44 C43 C42 121.0(13) . .
C43 C44 C45 117.9(14) . .
N41 C45 C44 122.2(13) . .
N41 C45 C46 116.4(12) . .
C44 C45 C46 121.2(13) . .
O41 C46 O42 125.2(13) . .
O41 C46 C45 118.4(12) . .
O42 C46 C45 116.4(12) . .
O43 C47 O44 121.0(12) . .
O43 C47 C42 118.0(12) . 2_564
O44 C47 C42 121.0(12) . 2_564
C49 C48 Sn41 117.4(10) . .
C50 C49 C48 110.1(12) . .
C51 C50 C49 109.4(13) . .
C53 C52 Sn41 114.4(10) . .
C54 C53 C52 113.2(13) . .
C53 C54 C55 113.9(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C12 2.127(14) .
Sn1 C8 2.145(14) .
Sn1 O22 2.213(9) 4
Sn1 O1 2.241(9) .
Sn1 O43 2.316(10) .
Sn1 N1 2.425(11) .
Sn1 O44 2.525(10) .
N1 C1 1.348(16) .
N1 C5 1.355(17) .
O1 C6 1.260(16) .
O2 C6 1.288(15) .
O2 Sn41 2.329(9) .
O3 C7 1.247(17) .
O3 Sn21 2.365(10) .
O4 C7 1.266(16) .
O4 Sn21 2.396(9) .
C1 C2 1.382(18) .
C2 C3 1.387(19) .
C2 C7 1.521(18) .
C3 C4 1.376(18) .
C4 C5 1.379(19) .
C5 C6 1.477(18) .
C8 C9 1.511(19) .
C9 C10 1.57(2) .
C10 C11 1.51(2) .
C12 C13 1.51(2) .
C13 C14 1.51(2) .
C14 C15 1.51(2) .
Sn21 C32 2.096(14) .
Sn21 C28 2.116(14) .
Sn21 O21 2.234(9) .
Sn21 O42 2.242(9) 4_454
Sn21 N21 2.428(11) .
N21 C25 1.339(16) .
N21 C21 1.364(17) .
O21 C26 1.252(15) .
O22 C26 1.290(15) .
O22 Sn1 2.213(9) 4_454
O23 C27 1.246(16) .
O23 Sn41 2.325(10) .
O24 C27 1.265(16) .
O24 Sn41 2.404(9) .
C21 C22 1.392(18) .
C22 C23 1.412(18) .
C22 C27 1.505(18) 2_564
C23 C24 1.367(18) .
C24 C25 1.379(18) .
C25 C26 1.497(18) .
C27 C22 1.505(18) 2_565
C28 C29 1.545(19) .
C29 C30 1.55(2) .
C30 C31 1.52(2) .
C32 C33 1.55(2) .
C33 C34 1.47(2) .
C34 C35 1.50(2) .
Sn41 C52 2.121(14) .
Sn41 C48 2.143(14) .
Sn41 O41 2.266(9) .
Sn41 N41 2.437(11) .
N41 C45 1.339(17) .
N41 C41 1.341(16) .
O41 C46 1.262(16) .
O42 C46 1.263(16) .
O42 Sn21 2.242(9) 4
O43 C47 1.264(15) .
O44 C47 1.266(16) .
C41 C42 1.391(18) .
C42 C43 1.397(18) .
C42 C47 1.497(18) 2_565
C43 C44 1.340(19) .
C44 C45 1.408(18) .
C45 C46 1.497(18) .
C47 C42 1.497(18) 2_564
C48 C49 1.552(19) .
C49 C50 1.55(2) .
C50 C51 1.55(2) .
C52 C53 1.52(2) .
C53 C54 1.49(2) .
C54 C55 1.53(2) .
O91 C91 1.46(3) .
O92 C92 1.48(3) .
O93 C93 1.46(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_4
C12 Sn1 N1 C1 -73.8(12) . .
C8 Sn1 N1 C1 103.5(12) . .
O22 Sn1 N1 C1 -158.3(10) 4 .
O1 Sn1 N1 C1 -170.6(12) . .
O43 Sn1 N1 C1 11.4(13) . .
O44 Sn1 N1 C1 17.0(11) . .
C12 Sn1 N1 C5 106.4(10) . .
C8 Sn1 N1 C5 -76.3(10) . .
O22 Sn1 N1 C5 21.9(14) 4 .
O1 Sn1 N1 C5 9.6(9) . .
O43 Sn1 N1 C5 -168.4(8) . .
O44 Sn1 N1 C5 -162.8(10) . .
C12 Sn1 O1 C6 -106.1(10) . .
C8 Sn1 O1 C6 70.1(10) . .
O22 Sn1 O1 C6 166.4(10) 4 .
O43 Sn1 O1 C6 156.3(10) . .
N1 Sn1 O1 C6 -19.1(9) . .
O44 Sn1 O1 C6 -6.1(12) . .
C5 N1 C1 C2 -2(2) . .
Sn1 N1 C1 C2 178.1(9) . .
N1 C1 C2 C3 1(2) . .
N1 C1 C2 C7 -174.3(12) . .
C1 C2 C3 C4 5(2) . .
C7 C2 C3 C4 -179.6(13) . .
C2 C3 C4 C5 -10(2) . .
C1 N1 C5 C4 -3(2) . .
Sn1 N1 C5 C4 176.5(11) . .
C1 N1 C5 C6 178.8(12) . .
Sn1 N1 C5 C6 -1.4(15) . .
C3 C4 C5 N1 10(2) . .
C3 C4 C5 C6 -172.7(14) . .
Sn1 O1 C6 O2 -153.0(11) . .
Sn1 O1 C6 C5 25.9(16) . .
Sn41 O2 C6 O1 95.0(16) . .
Sn41 O2 C6 C5 -84.0(15) . .
N1 C5 C6 O1 -15.5(19) . .
C4 C5 C6 O1 166.7(13) . .
N1 C5 C6 O2 163.6(12) . .
C4 C5 C6 O2 -14(2) . .
Sn21 O3 C7 O4 5.2(15) . .
Sn21 O3 C7 C2 -171.5(11) . .
Sn21 O4 C7 O3 -5.2(15) . .
Sn21 O4 C7 C2 171.5(12) . .
C1 C2 C7 O3 155.5(14) . .
C3 C2 C7 O3 -20(2) . .
C1 C2 C7 O4 -21(2) . .
C3 C2 C7 O4 163.1(14) . .
O22 Sn1 C8 C9 67.8(11) 4 .
O1 Sn1 C8 C9 150.9(11) . .
O43 Sn1 C8 C9 -9.1(11) . .
N1 Sn1 C8 C9 -139.0(11) . .
O44 Sn1 C8 C9 -62.6(10) . .
Sn1 C8 C9 C10 -176.2(9) . .
C8 C9 C10 C11 -177.3(13) . .
O22 Sn1 C12 C13 102.9(12) 4 .
O1 Sn1 C12 C13 19.5(12) . .
O43 Sn1 C12 C13 179.6(12) . .
N1 Sn1 C12 C13 -50.3(12) . .
O44 Sn1 C12 C13 -126.6(11) . .
Sn1 C12 C13 C14 178.5(10) . .
C12 C13 C14 C15 177.7(14) . .
C7 O3 Sn21 C32 82.6(9) . .
C7 O3 Sn21 C28 -99.2(9) . .
C7 O3 Sn21 O21 178.5(9) . .
C7 O3 Sn21 O42 166.3(9) . 4_454
C7 O3 Sn21 O4 -2.9(8) . .
C7 O3 Sn21 N21 -15.1(10) . .
C7 O4 Sn21 C32 -92.8(9) . .
C7 O4 Sn21 C28 83.8(9) . .
C7 O4 Sn21 O21 -178.2(8) . .
C7 O4 Sn21 O42 -10.6(10) . 4_454
C7 O4 Sn21 O3 2.9(8) . .
C7 O4 Sn21 N21 173.7(9) . .
C32 Sn21 N21 C25 95.6(10) . .
C28 Sn21 N21 C25 -85.3(10) . .
O21 Sn21 N21 C25 7.9(9) . .
O42 Sn21 N21 C25 10.6(14) 4_454 .
O3 Sn21 N21 C25 -166.5(8) . .
O4 Sn21 N21 C25 -176.6(10) . .
C32 Sn21 N21 C21 -88.3(12) . .
C28 Sn21 N21 C21 90.8(12) . .
O21 Sn21 N21 C21 -175.9(12) . .
O42 Sn21 N21 C21 -173.3(10) 4_454 .
O3 Sn21 N21 C21 9.7(14) . .
O4 Sn21 N21 C21 -0.5(11) . .
C32 Sn21 O21 C26 -106.1(10) . .
C28 Sn21 O21 C26 76.7(10) . .
O42 Sn21 O21 C26 168.9(10) 4_454 .
O3 Sn21 O21 C26 157.0(10) . .
O4 Sn21 O21 C26 -20.8(13) . .
N21 Sn21 O21 C26 -12.3(9) . .
C25 N21 C21 C22 0(2) . .
Sn21 N21 C21 C22 -176.2(10) . .
N21 C21 C22 C23 1(2) . .
N21 C21 C22 C27 -179.3(13) . 2_564
C21 C22 C23 C24 -1(2) . .
C27 C22 C23 C24 179.5(13) 2_564 .
C22 C23 C24 C25 0(2) . .
C21 N21 C25 C24 -1(2) . .
Sn21 N21 C25 C24 175.7(11) . .
C21 N21 C25 C26 179.4(12) . .
Sn21 N21 C25 C26 -4.1(15) . .
C23 C24 C25 N21 1(2) . .
C23 C24 C25 C26 -179.3(14) . .
Sn21 O21 C26 O22 -169.4(10) . .
Sn21 O21 C26 C25 14.9(16) . .
Sn1 O22 C26 O21 -3(2) 4_454 .
Sn1 O22 C26 C25 172.9(8) 4_454 .
N21 C25 C26 O21 -6.4(18) . .
C24 C25 C26 O21 173.9(13) . .
N21 C25 C26 O22 177.6(12) . .
C24 C25 C26 O22 -2.2(19) . .
Sn41 O23 C27 O24 -10.9(14) . .
Sn41 O23 C27 C22 163.3(11) . 2_565
Sn41 O24 C27 O23 10.6(14) . .
Sn41 O24 C27 C22 -163.6(12) . 2_565
O21 Sn21 C28 C29 0.6(11) . .
O42 Sn21 C28 C29 -82.0(11) 4_454 .
O3 Sn21 C28 C29 -156.8(11) . .
O4 Sn21 C28 C29 149.0(11) . .
N21 Sn21 C28 C29 70.4(11) . .
Sn21 C28 C29 C30 171.1(10) . .
C28 C29 C30 C31 -176.5(13) . .
C28 Sn21 C32 C33 -27(10) . .
O21 Sn21 C32 C33 -152.1(11) . .
O42 Sn21 C32 C33 -69.5(11) 4_454 .
O3 Sn21 C32 C33 5.3(11) . .
O4 Sn21 C32 C33 59.8(11) . .
N21 Sn21 C32 C33 138.2(11) . .
Sn21 C32 C33 C34 175.2(11) . .
C32 C33 C34 C35 175.4(14) . .
C27 O23 Sn41 C52 96.5(9) . .
C27 O23 Sn41 C48 -90.9(9) . .
C27 O23 Sn41 O41 -161.7(9) . .
C27 O23 Sn41 O2 178.0(9) . .
C27 O23 Sn41 O24 5.9(8) . .
C27 O23 Sn41 N41 -2.2(10) . .
C6 O2 Sn41 C52 -157.5(12) . .
C6 O2 Sn41 C48 19.5(12) . .
C6 O2 Sn41 O41 -66.0(12) . .
C6 O2 Sn41 O23 105.9(12) . .
C6 O2 Sn41 O24 115.2(12) . .
C6 O2 Sn41 N41 -73.7(14) . .
C27 O24 Sn41 C52 -99.8(9) . .
C27 O24 Sn41 C48 77.4(9) . .
C27 O24 Sn41 O41 165.2(8) . .
C27 O24 Sn41 O23 -5.8(8) . .
C27 O24 Sn41 O2 -17.0(10) . .
C27 O24 Sn41 N41 168.0(9) . .
C52 Sn41 N41 C45 97.2(10) . .
C48 Sn41 N41 C45 -76.5(10) . .
O41 Sn41 N41 C45 8.5(9) . .
O23 Sn41 N41 C45 -163.0(8) . .
O2 Sn41 N41 C45 16.5(13) . .
O24 Sn41 N41 C45 -169.9(10) . .
C52 Sn41 N41 C41 -90.1(11) . .
C48 Sn41 N41 C41 96.3(11) . .
O41 Sn41 N41 C41 -178.8(11) . .
O23 Sn41 N41 C41 9.7(13) . .
O2 Sn41 N41 C41 -170.8(9) . .
O24 Sn41 N41 C41 2.8(10) . .
C52 Sn41 O41 C46 -103.6(11) . .
C48 Sn41 O41 C46 82.5(10) . .
O23 Sn41 O41 C46 153.5(10) . .
O2 Sn41 O41 C46 174.0(10) . .
O24 Sn41 O41 C46 -7.6(13) . .
N41 Sn41 O41 C46 -10.5(9) . .
C12 Sn1 O43 C47 97.0(9) . .
C8 Sn1 O43 C47 -78.9(8) . .
O22 Sn1 O43 C47 -174.2(8) 4 .
O1 Sn1 O43 C47 -163.8(10) . .
N1 Sn1 O43 C47 10.6(10) . .
O44 Sn1 O43 C47 3.9(7) . .
C12 Sn1 O44 C47 -89.6(8) . .
C8 Sn1 O44 C47 92.8(8) . .
O22 Sn1 O44 C47 -1.5(9) 4 .
O1 Sn1 O44 C47 168.7(8) . .
O43 Sn1 O44 C47 -3.9(7) . .
N1 Sn1 O44 C47 -178.7(8) . .
C45 N41 C41 C42 -6.0(19) . .
Sn41 N41 C41 C42 -178.4(9) . .
N41 C41 C42 C43 5(2) . .
N41 C41 C42 C47 -175.4(12) . 2_565
C41 C42 C43 C44 -2(2) . .
C47 C42 C43 C44 177.9(13) 2_565 .
C42 C43 C44 C45 1(2) . .
C41 N41 C45 C44 5(2) . .
Sn41 N41 C45 C44 178.5(10) . .
C41 N41 C45 C46 -179.9(11) . .
Sn41 N41 C45 C46 -6.6(15) . .
C43 C44 C45 N41 -3(2) . .
C43 C44 C45 C46 -177.5(13) . .
Sn41 O41 C46 O42 -168.8(10) . .
Sn41 O41 C46 C45 11.0(16) . .
Sn21 O42 C46 O41 -36(2) 4 .
Sn21 O42 C46 C45 144.5(10) 4 .
N41 C45 C46 O41 -2.2(19) . .
C44 C45 C46 O41 172.8(13) . .
N41 C45 C46 O42 177.6(12) . .
C44 C45 C46 O42 -7.4(19) . .
Sn1 O43 C47 O44 -7.4(14) . .
Sn1 O43 C47 C42 172.4(10) . 2_564
Sn1 O44 C47 O43 6.8(12) . .
Sn1 O44 C47 C42 -173.1(11) . 2_564
O41 Sn41 C48 C49 -147.4(10) . .
O23 Sn41 C48 C49 54.6(10) . .
O2 Sn41 C48 C49 135.6(10) . .
O24 Sn41 C48 C49 -0.2(10) . .
N41 Sn41 C48 C49 -77.8(10) . .
Sn41 C48 C49 C50 -175.0(10) . .
C48 C49 C50 C51 -178.9(12) . .
O41 Sn41 C52 C53 -140.6(11) . .
O23 Sn41 C52 C53 16.6(12) . .
O2 Sn41 C52 C53 -63.5(11) . .
O24 Sn41 C52 C53 72.0(11) . .
N41 Sn41 C52 C53 149.6(11) . .
Sn41 C52 C53 C54 164.7(12) . .
C52 C53 C54 C55 178.7(14) . .
