#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:02:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178616 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/27/4072766.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_4072766
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Thirumoorthi, Ramalingam'
'Azhakar, Ramachandran'
_publ_contact_author             'Vadapalli Chandrasekhar'
_publ_section_title
;
 New Structural Forms of Organostannoxane Macrocycle Networks
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              26
_journal_paper_doi               10.1021/om061010x
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C100 H89 N8 O11 Sn5'
_chemical_formula_weight         2172.37
_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           SHELXTL
_cell_angle_alpha                96.546(4)
_cell_angle_beta                 93.933(4)
_cell_angle_gamma                93.317(4)
_cell_formula_units_Z            1
_cell_length_a                   13.717(2)
_cell_length_b                   17.571(3)
_cell_length_c                   19.095(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4551.5(12)
_computing_cell_refinement       'Bruker SMART V5.628'
_computing_data_collection       'Bruker SMART V5.628'
_computing_data_reduction        'Bruker SAINT+ V6.45'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SAINT+ V6.45'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.1745
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23865
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   'Bruker SADABS V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1083
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         15769
_refine_ls_number_restraints     885
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0936P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.2151
_reflns_number_gt                9412
_reflns_number_total             15769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061010xsi20061104_020211.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4551.7(13)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4072766
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.20746(6) 0.33736(5) 0.08787(5) 0.0151(2) Uani 1 1 d U . .
Sn2 Sn 0.37206(6) 0.12645(4) 0.07971(4) 0.0117(2) Uani 1 1 d U . .
Sn3 Sn 0.39320(6) -0.06614(4) 0.17731(4) 0.0124(2) Uani 1 1 d U . .
Sn4 Sn 0.14200(6) -0.11603(5) 0.41939(5) 0.0191(2) Uani 1 1 d U . .
Sn5 Sn 0.00727(6) 0.07483(5) 0.45256(4) 0.0167(2) Uani 1 1 d U . .
N1 N 0.3102(7) 0.2888(5) 0.0159(5) 0.0159(19) Uani 1 1 d U . .
N2 N 0.3633(7) 0.2250(5) 0.0105(5) 0.0135(18) Uani 1 1 d U . .
N3 N 0.3063(7) 0.0944(5) 0.1811(5) 0.0160(19) Uani 1 1 d U . .
N4 N 0.3087(7) 0.0305(5) 0.2138(5) 0.0149(19) Uani 1 1 d U . .
N5 N 0.0807(8) 0.4195(5) 0.1278(5) 0.020(2) Uani 1 1 d U . .
O1 O 0.2131(6) 0.4096(4) 0.0067(5) 0.0212(18) Uani 1 1 d U . .
O2 O 0.2729(6) 0.4304(5) -0.0972(5) 0.028(2) Uani 1 1 d U . .
O3 O 0.4651(6) 0.1032(4) -0.0215(4) 0.0155(17) Uani 1 1 d U . .
O4 O 0.2756(5) 0.2233(4) 0.1324(4) 0.0145(16) Uani 1 1 d U . .
O5 O 0.1706(6) 0.2589(5) 0.2125(5) 0.025(2) Uani 1 1 d U . .
O6 O 0.2842(6) -0.0854(4) 0.2985(4) 0.0143(18) Uani 1 1 d U . .
O7 O 0.1780(6) -0.0212(5) 0.3589(4) 0.0210(19) Uani 1 1 d U . .
O8 O 0.4238(5) 0.0030(4) 0.1004(4) 0.0125(16) Uani 1 1 d U . .
H101 H 0.4653 -0.0176 0.0678 0.015 Uiso 1 1 calc R . .
O9 O 0.4977(6) -0.1457(4) 0.1240(4) 0.0198(19) Uani 1 1 d U . .
O10 O 0.0588(6) -0.0350(4) 0.4648(4) 0.0179(18) Uani 1 1 d U . .
O11 O -0.0722(6) 0.1647(5) 0.4969(5) 0.023(2) Uani 1 1 d U . .
H102 H -0.0762 0.2137 0.4835 0.028 Uiso 1 1 calc R . .
C1 C 0.0828(8) 0.2607(6) 0.0473(7) 0.012(2) Uani 1 1 d U . .
H1A H 0.1054 0.2102 0.0339 0.015 Uiso 1 1 calc R . .
H1B H 0.0394 0.2563 0.0848 0.015 Uiso 1 1 calc R . .
C2 C 0.0261(8) 0.2853(6) -0.0148(7) 0.012(2) Uani 1 1 d U . .
C3 C 0.0543(10) 0.2757(7) -0.0816(7) 0.025(3) Uani 1 1 d U . .
H3 H 0.1143 0.2551 -0.0887 0.029 Uiso 1 1 calc R . .
C4 C -0.0004(10) 0.2947(7) -0.1402(8) 0.026(3) Uani 1 1 d U . .
H4 H 0.0214 0.2852 -0.1852 0.031 Uiso 1 1 calc R . .
C5 C -0.0842(10) 0.3265(8) -0.1305(8) 0.030(3) Uani 1 1 d U . .
H5 H -0.1208 0.3402 -0.1694 0.036 Uiso 1 1 calc R . .
C6 C -0.1194(8) 0.3401(7) -0.0632(7) 0.022(3) Uani 1 1 d U . .
H6 H -0.1784 0.3630 -0.0582 0.026 Uiso 1 1 calc R . .
C7 C -0.0668(9) 0.3195(7) -0.0032(8) 0.023(3) Uani 1 1 d U . .
H7 H -0.0899 0.3274 0.0415 0.028 Uiso 1 1 calc R . .
C8 C 0.3099(10) 0.3985(7) 0.1661(7) 0.029(3) Uani 1 1 d U . .
H8A H 0.2813 0.4015 0.2113 0.035 Uiso 1 1 calc R . .
H8B H 0.3677 0.3695 0.1699 0.035 Uiso 1 1 calc R . .
C9 C 0.3412(9) 0.4788(7) 0.1521(7) 0.024(3) Uani 1 1 d U . .
C10 C 0.4096(9) 0.4902(7) 0.1031(7) 0.025(3) Uani 1 1 d U . .
H10 H 0.4363 0.4485 0.0788 0.030 Uiso 1 1 calc R . .
C11 C 0.4375(10) 0.5644(8) 0.0907(8) 0.036(3) Uani 1 1 d U . .
H11 H 0.4842 0.5726 0.0587 0.043 Uiso 1 1 calc R . .
C12 C 0.3953(10) 0.6268(8) 0.1265(9) 0.041(4) Uani 1 1 d U . .
H12 H 0.4112 0.6763 0.1163 0.049 Uiso 1 1 calc R . .
C13 C 0.3318(10) 0.6155(8) 0.1756(10) 0.042(4) Uani 1 1 d U . .
H13 H 0.3087 0.6579 0.2015 0.050 Uiso 1 1 calc R . .
C14 C 0.2993(9) 0.5413(7) 0.1891(8) 0.029(3) Uani 1 1 d U . .
H14 H 0.2523 0.5339 0.2210 0.035 Uiso 1 1 calc R . .
C15 C 0.0293(8) 0.3943(7) 0.1786(7) 0.019(3) Uani 1 1 d U . .
H15 H 0.0549 0.3572 0.2043 0.023 Uiso 1 1 calc R . .
C16 C -0.0647(9) 0.4226(7) 0.1955(8) 0.026(3) Uani 1 1 d U . .
H16 H -0.1000 0.4046 0.2309 0.032 Uiso 1 1 calc R . .
C17 C -0.0989(8) 0.4788(7) 0.1550(8) 0.027(3) Uani 1 1 d U . .
H17 H -0.1590 0.4992 0.1622 0.032 Uiso 1 1 calc R . .
C18 C -0.0395(9) 0.5039(7) 0.1026(7) 0.025(3) Uani 1 1 d U . .
H18 H -0.0603 0.5408 0.0748 0.030 Uiso 1 1 calc R . .
C19 C 0.0440(9) 0.4743(7) 0.0944(8) 0.024(3) Uani 1 1 d U . .
H19 H 0.0822 0.4938 0.0613 0.029 Uiso 1 1 calc R . .
C20 C 0.2677(8) 0.3933(6) -0.0469(7) 0.018(2) Uani 1 1 d U . .
C21 C 0.3173(8) 0.3217(6) -0.0443(6) 0.013(2) Uani 1 1 d U . .
C22 C 0.3792(8) 0.2790(6) -0.0885(7) 0.014(2) Uani 1 1 d U . .
H22 H 0.3989 0.2891 -0.1323 0.017 Uiso 1 1 calc R . .
C23 C 0.4027(8) 0.2195(7) -0.0513(6) 0.015(2) Uani 1 1 d U . .
C24 C 0.4604(8) 0.1520(7) -0.0666(6) 0.015(2) Uani 1 1 d U . .
C25 C 0.2431(8) 0.0660(7) 0.0234(6) 0.015(2) Uani 1 1 d U . .
H25A H 0.2326 0.0172 0.0419 0.018 Uiso 1 1 calc R . .
H25B H 0.1871 0.0955 0.0336 0.018 Uiso 1 1 calc R . .
C26 C 0.2459(8) 0.0509(6) -0.0546(6) 0.014(2) Uani 1 1 d U . .
C27 C 0.2157(9) 0.1027(7) -0.0980(7) 0.022(3) Uani 1 1 d U . .
H27 H 0.1914 0.1480 -0.0783 0.027 Uiso 1 1 calc R . .
C28 C 0.2201(10) 0.0894(8) -0.1726(7) 0.032(3) Uani 1 1 d U . .
H28 H 0.2031 0.1266 -0.2014 0.038 Uiso 1 1 calc R . .
C29 C 0.2504(9) 0.0197(9) -0.2009(8) 0.032(3) Uani 1 1 d U . .
H29 H 0.2508 0.0088 -0.2497 0.038 Uiso 1 1 calc R . .
C30 C 0.2796(10) -0.0333(8) -0.1587(8) 0.029(3) Uani 1 1 d U . .
H30 H 0.2984 -0.0804 -0.1789 0.035 Uiso 1 1 calc R . .
C31 C 0.2816(8) -0.0180(7) -0.0874(7) 0.020(3) Uani 1 1 d U . .
H31 H 0.3067 -0.0532 -0.0592 0.024 Uiso 1 1 calc R . .
C32 C 0.5059(8) 0.1707(7) 0.1398(6) 0.016(2) Uani 1 1 d U . .
H32A H 0.4911 0.1813 0.1888 0.019 Uiso 1 1 calc R . .
H32B H 0.5506 0.1298 0.1377 0.019 Uiso 1 1 calc R . .
C33 C 0.5602(9) 0.2409(7) 0.1206(7) 0.022(3) Uani 1 1 d U . .
C34 C 0.5570(10) 0.3125(8) 0.1565(9) 0.038(3) Uani 1 1 d U . .
H34 H 0.5174 0.3197 0.1940 0.046 Uiso 1 1 calc R . .
C35 C 0.6138(11) 0.3763(8) 0.1372(10) 0.042(4) Uani 1 1 d U . .
H35 H 0.6155 0.4241 0.1641 0.050 Uiso 1 1 calc R . .
C36 C 0.6639(11) 0.3667(8) 0.0807(9) 0.041(4) Uani 1 1 d U . .
H36 H 0.6945 0.4098 0.0654 0.050 Uiso 1 1 calc R . .
C37 C 0.6731(11) 0.2965(9) 0.0434(9) 0.043(4) Uani 1 1 d U . .
H37 H 0.7140 0.2912 0.0065 0.052 Uiso 1 1 calc R . .
C38 C 0.6195(10) 0.2332(8) 0.0623(7) 0.029(3) Uani 1 1 d U . .
H38 H 0.6226 0.1853 0.0366 0.035 Uiso 1 1 calc R . .
C39 C 0.2298(8) 0.2131(7) 0.1871(6) 0.017(2) Uani 1 1 d U . .
C40 C 0.2483(8) 0.1417(6) 0.2185(6) 0.010(2) Uani 1 1 d U . .
C41 C 0.2131(8) 0.1071(6) 0.2732(6) 0.015(2) Uani 1 1 d U . .
H41 H 0.1713 0.1275 0.3058 0.018 Uiso 1 1 calc R . .
C42 C 0.2510(7) 0.0368(6) 0.2709(6) 0.012(2) Uani 1 1 d U . .
C43 C 0.2399(9) -0.0276(7) 0.3133(7) 0.023(3) Uani 1 1 d U . .
C44 C 0.2775(8) -0.1538(6) 0.1410(7) 0.017(2) Uani 1 1 d U . .
H44A H 0.3039 -0.1926 0.1086 0.021 Uiso 1 1 calc R . .
H44B H 0.2580 -0.1782 0.1813 0.021 Uiso 1 1 calc R . .
C45 C 0.1919(9) -0.1274(6) 0.1064(7) 0.022(3) Uani 1 1 d U . .
C46 C 0.1730(9) -0.1331(7) 0.0338(8) 0.025(3) Uani 1 1 d U . .
H46 H 0.2167 -0.1554 0.0037 0.030 Uiso 1 1 calc R . .
C47 C 0.0841(10) -0.1039(8) 0.0056(8) 0.033(3) Uani 1 1 d U . .
H47 H 0.0703 -0.1080 -0.0431 0.040 Uiso 1 1 calc R . .
C48 C 0.0221(10) -0.0713(8) 0.0477(9) 0.032(3) Uani 1 1 d U . .
H48 H -0.0330 -0.0504 0.0285 0.038 Uiso 1 1 calc R . .
C49 C 0.0390(11) -0.0682(8) 0.1207(9) 0.036(3) Uani 1 1 d U . .
H49 H -0.0067 -0.0468 0.1496 0.044 Uiso 1 1 calc R . .
C50 C 0.1185(8) -0.0950(8) 0.1503(8) 0.027(3) Uani 1 1 d U . .
H50 H 0.1272 -0.0931 0.1992 0.033 Uiso 1 1 calc R . .
C51 C 0.5091(9) -0.0522(8) 0.2613(6) 0.022(3) Uani 1 1 d U . .
H51A H 0.5103 -0.0990 0.2837 0.027 Uiso 1 1 calc R . .
H51B H 0.5713 -0.0449 0.2409 0.027 Uiso 1 1 calc R . .
C52 C 0.4987(9) 0.0165(8) 0.3190(7) 0.026(3) Uani 1 1 d U . .
C53 C 0.5244(12) 0.0906(8) 0.3037(8) 0.046(4) Uani 1 1 d U . .
H53 H 0.5479 0.0982 0.2603 0.056 Uiso 1 1 calc R . .
C54 C 0.5144(11) 0.1527(9) 0.3540(9) 0.039(3) Uani 1 1 d U . .
H54 H 0.5280 0.2026 0.3438 0.046 Uiso 1 1 calc R . .
C55 C 0.4860(13) 0.1405(10) 0.4155(9) 0.050(4) Uani 1 1 d U . .
H55 H 0.4809 0.1822 0.4494 0.060 Uiso 1 1 calc R . .
C56 C 0.4632(12) 0.0673(9) 0.4318(8) 0.049(4) Uani 1 1 d U . .
H56 H 0.4432 0.0595 0.4761 0.059 Uiso 1 1 calc R . .
C57 C 0.4705(9) 0.0084(8) 0.3826(7) 0.028(3) Uani 1 1 d U . .
H57 H 0.4550 -0.0409 0.3935 0.033 Uiso 1 1 calc R . .
C58 C 0.0696(11) -0.1867(8) 0.3297(8) 0.038(4) Uiso 1 1 d U . .
C59 C 0.0726(9) -0.2711(7) 0.3295(7) 0.023(3) Uiso 1 1 d U . .
C60 C -0.0131(12) -0.3184(9) 0.3218(9) 0.043(4) Uiso 1 1 d U A .
C61 C -0.0028(16) -0.3998(12) 0.3125(12) 0.073(6) Uiso 1 1 d U . .
C62 C 0.104(3) -0.420(2) 0.3215(19) 0.047(8) Uiso 0.50 1 d PU A 1
C62' C 0.041(3) -0.433(2) 0.333(2) 0.049(9) Uiso 0.50 1 d PU A 2
C63 C 0.190(3) -0.363(2) 0.320(2) 0.052(10) Uiso 0.50 1 d PU A 1
C63' C 0.165(4) -0.395(3) 0.328(2) 0.062(11) Uiso 0.50 1 d PU A 2
C64 C 0.186(3) -0.289(2) 0.322(2) 0.048(9) Uiso 0.50 1 d PU A 1
C64' C 0.150(2) -0.310(2) 0.3389(18) 0.038(8) Uiso 0.50 1 d PU A 2
C65 C 0.2861(9) -0.1172(7) 0.4697(7) 0.021(3) Uani 1 1 d U . .
H65A H 0.3287 -0.0788 0.4521 0.026 Uiso 1 1 calc R . .
H65B H 0.2837 -0.1030 0.5202 0.026 Uiso 1 1 calc R . .
C66 C 0.3301(9) -0.1952(8) 0.4574(7) 0.026(3) Uani 1 1 d U . .
C67 C 0.3080(12) -0.2533(8) 0.5004(8) 0.041(3) Uani 1 1 d U . .
H67 H 0.2659 -0.2430 0.5359 0.049 Uiso 1 1 calc R . .
C68 C 0.3442(12) -0.3216(9) 0.4925(10) 0.050(4) Uani 1 1 d U . .
H68 H 0.3285 -0.3588 0.5215 0.060 Uiso 1 1 calc R . .
C69 C 0.4110(15) -0.3364(11) 0.4355(11) 0.070(5) Uani 1 1 d U . .
H69 H 0.4386 -0.3835 0.4287 0.084 Uiso 1 1 calc R . .
C70 C 0.4316(11) -0.2831(10) 0.3941(10) 0.048(4) Uani 1 1 d U . .
H70 H 0.4734 -0.2921 0.3581 0.058 Uiso 1 1 calc R . .
C71 C 0.3887(10) -0.2127(9) 0.4059(8) 0.039(3) Uani 1 1 d U . .
H71 H 0.4020 -0.1759 0.3759 0.046 Uiso 1 1 calc R . .
C72 C 0.1483(9) 0.1387(7) 0.4616(6) 0.019(2) Uani 1 1 d U . .
H72A H 0.1902 0.1121 0.4294 0.023 Uiso 1 1 calc R . .
H72B H 0.1391 0.1886 0.4461 0.023 Uiso 1 1 calc R . .
C73 C 0.1997(9) 0.1502(7) 0.5326(7) 0.020(3) Uani 1 1 d U . .
C74 C 0.2473(9) 0.0929(8) 0.5586(7) 0.026(3) Uani 1 1 d U . .
H74 H 0.2446 0.0450 0.5321 0.031 Uiso 1 1 calc R . .
C75 C 0.2992(11) 0.1039(9) 0.6228(8) 0.040(4) Uani 1 1 d U . .
H75 H 0.3340 0.0637 0.6370 0.048 Uiso 1 1 calc R . .
C76 C 0.3026(10) 0.1686(10) 0.6660(8) 0.044(4) Uani 1 1 d U . .
H76 H 0.3381 0.1745 0.7098 0.052 Uiso 1 1 calc R . .
C77 C 0.2517(14) 0.2255(11) 0.6429(10) 0.067(6) Uani 1 1 d U . .
H77 H 0.2515 0.2720 0.6715 0.081 Uiso 1 1 calc R . .
C78 C 0.2000(12) 0.2161(9) 0.5776(9) 0.054(5) Uani 1 1 d U . .
H78 H 0.1642 0.2560 0.5639 0.064 Uiso 1 1 calc R . .
C79 C -0.0747(10) 0.0447(8) 0.3533(7) 0.026(3) Uani 1 1 d U . .
H79A H -0.0357 0.0127 0.3230 0.031 Uiso 1 1 calc R . .
H79B H -0.1328 0.0136 0.3612 0.031 Uiso 1 1 calc R . .
C80 C -0.1070(9) 0.1102(7) 0.3133(6) 0.019(3) Uani 1 1 d U . .
C81 C -0.0527(10) 0.1318(9) 0.2576(7) 0.037(3) Uani 1 1 d U . .
H81 H 0.0037 0.1079 0.2460 0.045 Uiso 1 1 calc R . .
C82 C -0.0861(12) 0.1896(10) 0.2210(8) 0.048(4) Uani 1 1 d U . .
H82 H -0.0520 0.2043 0.1838 0.057 Uiso 1 1 calc R . .
C83 C -0.1709(12) 0.2269(9) 0.2389(9) 0.046(4) Uani 1 1 d U . .
H83 H -0.1928 0.2659 0.2140 0.055 Uiso 1 1 calc R . .
C84 C -0.2200(11) 0.2042(9) 0.2934(8) 0.041(4) Uani 1 1 d U . .
H84 H -0.2747 0.2297 0.3063 0.049 Uiso 1 1 calc R . .
C85 C -0.1924(10) 0.1462(8) 0.3297(7) 0.031(3) Uani 1 1 d U . .
H85 H -0.2297 0.1304 0.3650 0.037 Uiso 1 1 calc R . .
C86 C -0.0051(16) 0.3090(13) 0.3985(13) 0.081(6) Uiso 1 1 d U . .
C87 C -0.0456(11) 0.3069(9) 0.4557(9) 0.037(4) Uiso 1 1 d U B .
N6 N -0.018(3) 0.393(2) 0.380(2) 0.088(11) Uiso 0.50 1 d PU B 1
N6' N 0.104(3) 0.345(2) 0.366(2) 0.096(12) Uiso 0.50 1 d PU B 2
N7 N 0.5631(18) 0.5531(14) 0.2734(13) 0.123(8) Uiso 1 1 d U C 2
N8 N 0.309(5) 0.460(3) 0.405(4) 0.154(16) Uiso 0.50 1 d PU D 1
N8' N 0.233(3) 0.422(2) 0.370(2) 0.094(11) Uiso 0.50 1 d PU B 2
C88 C -0.100(3) 0.3609(19) 0.5028(19) 0.049(8) Uiso 0.50 1 d PU B 1
C88' C -0.010(3) 0.358(2) 0.497(2) 0.067(10) Uiso 0.50 1 d PU B 2
C89 C -0.115(3) 0.431(2) 0.483(2) 0.058(9) Uiso 0.50 1 d PU B 1
C89' C 0.067(3) 0.414(2) 0.486(2) 0.068(11) Uiso 0.50 1 d PU B 2
C90 C -0.073(3) 0.447(2) 0.417(2) 0.069(11) Uiso 0.50 1 d PU B 1
C90' C 0.127(3) 0.410(2) 0.427(3) 0.079(12) Uiso 0.50 1 d PU B 2
C91 C 0.528(2) 0.4928(15) 0.3049(14) 0.099(8) Uiso 1 1 d U C 2
H91 H 0.4604 0.4851 0.3022 0.119 Uiso 1 1 calc R C 2
C92 C 0.578(2) 0.4414(17) 0.3401(17) 0.131(10) Uiso 1 1 d U C 2
H92 H 0.5503 0.4037 0.3644 0.157 Uiso 1 1 calc R C 2
C93 C 0.684(2) 0.4564(15) 0.3327(14) 0.104(8) Uiso 1 1 d U C 2
H93 H 0.7252 0.4235 0.3534 0.125 Uiso 1 1 calc R C 2
C94 C 0.7298(19) 0.5120(14) 0.2998(13) 0.094(7) Uiso 1 1 d U C 2
H94 H 0.7976 0.5195 0.3006 0.113 Uiso 1 1 calc R C 2
C95 C 0.6660(19) 0.5568(15) 0.2646(14) 0.105(8) Uiso 1 1 d U C 2
H95 H 0.6912 0.5899 0.2347 0.126 Uiso 1 1 calc R C 2
C96 C 0.282(7) 0.452(5) 0.459(5) 0.136(19) Uiso 0.40 1 d PU . .
C96' C 0.380(3) 0.440(2) 0.432(3) 0.090(11) Uiso 0.60 1 d PU D 2
C97 C 0.361(2) 0.4343(19) 0.4898(19) 0.126(10) Uiso 1 1 d U D .
C98 C 0.338(2) 0.352(2) 0.492(2) 0.156(12) Uiso 1 1 d U . .
C99 C 0.331(2) 0.3104(17) 0.4084(17) 0.124(9) Uiso 1 1 d U D .
C100 C 0.252(3) 0.344(2) 0.365(2) 0.159(12) Uiso 1 1 d U . .
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
O1 Sn1 C8 100.7(4) . .
O1 Sn1 C1 100.3(3) . .
C8 Sn1 C1 156.7(5) . .
O1 Sn1 N1 74.1(3) . .
C8 Sn1 N1 98.8(4) . .
C1 Sn1 N1 96.6(3) . .
O1 Sn1 N5 83.4(3) . .
C8 Sn1 N5 90.0(4) . .
C1 Sn1 N5 82.5(3) . .
N1 Sn1 N5 157.0(4) . .
O1 Sn1 O4 144.0(3) . .
C8 Sn1 O4 83.5(4) . .
C1 Sn1 O4 85.5(3) . .
N1 Sn1 O4 70.0(3) . .
N5 Sn1 O4 132.5(3) . .
C32 Sn2 C25 171.7(3) . .
C32 Sn2 N2 95.8(3) . .
C25 Sn2 N2 91.8(3) . .
C32 Sn2 N3 90.5(3) . .
C25 Sn2 N3 86.1(3) . .
N2 Sn2 N3 137.0(3) . .
C32 Sn2 O8 85.4(3) . .
C25 Sn2 O8 86.4(3) . .
N2 Sn2 O8 150.7(3) . .
N3 Sn2 O8 72.1(3) . .
C32 Sn2 O4 94.6(3) . .
C25 Sn2 O4 91.1(3) . .
N2 Sn2 O4 70.1(3) . .
N3 Sn2 O4 67.0(3) . .
O8 Sn2 O4 139.0(3) . .
C32 Sn2 O3 88.2(3) . .
C25 Sn2 O3 91.5(3) . .
N2 Sn2 O3 68.9(3) . .
N3 Sn2 O3 154.0(3) . .
O8 Sn2 O3 81.9(3) . .
O4 Sn2 O3 139.0(3) . .
O8 Sn3 C51 110.7(4) . .
O8 Sn3 C44 112.0(4) . .
C51 Sn3 C44 134.7(5) . .
O8 Sn3 N4 81.8(3) . .
C51 Sn3 N4 98.8(3) . .
C44 Sn3 N4 101.3(3) . .
O8 Sn3 O9 85.0(3) . .
C51 Sn3 O9 82.4(3) . .
C44 Sn3 O9 87.1(3) . .
N4 Sn3 O9 166.2(3) . .
O10 Sn4 C65 114.6(3) . .
O10 Sn4 C58 114.3(4) . .
C65 Sn4 C58 131.1(4) . .
O10 Sn4 O11 72.8(3) . 2_556
C65 Sn4 O11 93.7(4) . 2_556
C58 Sn4 O11 99.8(4) . 2_556
O10 Sn4 O7 79.9(3) . .
C65 Sn4 O7 95.1(4) . .
C58 Sn4 O7 93.8(4) . .
O11 Sn4 O7 152.6(3) 2_556 .
O10 Sn5 O11 73.6(3) 2_556 .
O10 Sn5 O10 72.5(4) 2_556 .
O11 Sn5 O10 145.6(3) . .
O10 Sn5 C79 113.3(4) 2_556 .
O11 Sn5 C79 100.7(4) . .
O10 Sn5 C79 97.8(4) . .
O10 Sn5 C72 124.6(3) 2_556 .
O11 Sn5 C72 96.8(3) . .
O10 Sn5 C72 97.7(4) . .
C79 Sn5 C72 122.0(5) . .
C21 N1 N2 107.6(8) . .
C21 N1 Sn1 115.8(5) . .
N2 N1 Sn1 136.0(8) . .
C23 N2 N1 108.4(8) . .
C23 N2 Sn2 120.1(5) . .
N1 N2 Sn2 130.8(8) . .
N4 N3 C40 105.9(8) . .
N4 N3 Sn2 132.0(7) . .
C40 N3 Sn2 122.0(6) . .
N3 N4 C42 110.0(7) . .
N3 N4 Sn3 122.3(8) . .
C42 N4 Sn3 127.7(6) . .
C19 N5 C15 116.9(8) . .
C19 N5 Sn1 126.1(7) . .
C15 N5 Sn1 115.0(5) . .
C20 O1 Sn1 120.2(5) . .
C24 O3 Sn2 116.7(5) . .
C39 O4 Sn2 121.1(5) . .
C39 O4 Sn1 105.1(5) . .
Sn2 O4 Sn1 132.1(4) . .
C43 O7 Sn4 120.8(6) . .
Sn3 O8 Sn2 131.8(3) . .
C24 O9 Sn3 137.1(5) 2_655 .
Sn4 O10 Sn5 110.1(4) . 2_556
Sn4 O10 Sn5 142.1(4) . .
Sn5 O10 Sn5 107.5(4) 2_556 .
Sn5 O11 Sn4 103.4(4) . 2_556
C2 C1 Sn1 114.3(8) . .
C3 C2 C7 118.0(12) . .
C3 C2 C1 123.8(10) . .
C7 C2 C1 118.1(11) . .
C2 C3 C4 124.3(12) . .
C5 C4 C3 118.5(14) . .
C4 C5 C6 121.7(13) . .
C7 C6 C5 120.9(12) . .
C6 C7 C2 116.5(13) . .
C9 C8 Sn1 114.9(9) . .
C10 C9 C14 121.1(12) . .
C10 C9 C8 120.2(12) . .
C14 C9 C8 118.7(13) . .
C11 C10 C9 119.6(13) . .
C10 C11 C12 119.8(15) . .
C13 C12 C11 120.3(14) . .
C12 C13 C14 122.1(14) . .
C9 C14 C13 117.1(14) . .
N5 C15 C16 122.8(11) . .
C17 C16 C15 115.7(13) . .
C16 C17 C18 118.5(11) . .
C19 C18 C17 118.9(13) . .
C18 C19 N5 127.1(13) . .
O2 C20 O1 124.6(9) . .
O2 C20 C21 121.4(11) . .
O1 C20 C21 113.8(10) . .
N1 C21 C22 109.0(9) . .
N1 C21 C20 115.4(10) . .
C22 C21 C20 135.5(11) . .
C23 C22 C21 103.7(11) . .
N2 C23 C22 111.3(9) . .
N2 C23 C24 115.4(10) . .
C22 C23 C24 133.2(11) . .
O9 C24 O3 123.9(9) 2_655 .
O9 C24 C23 117.7(10) 2_655 .
O3 C24 C23 118.4(10) . .
C26 C25 Sn2 115.8(8) . .
C27 C26 C31 116.9(10) . .
C27 C26 C25 121.5(11) . .
C31 C26 C25 121.5(9) . .
C26 C27 C28 121.9(12) . .
C29 C28 C27 117.9(13) . .
C30 C29 C28 121.1(13) . .
C31 C30 C29 120.4(11) . .
C30 C31 C26 121.4(9) . .
C33 C32 Sn2 119.7(8) . .
C34 C33 C38 117.5(13) . .
C34 C33 C32 123.7(13) . .
C38 C33 C32 118.8(11) . .
C33 C34 C35 120.8(15) . .
C36 C35 C34 119.1(14) . .
C35 C36 C37 123.3(16) . .
C36 C37 C38 118.1(16) . .
C37 C38 C33 120.9(14) . .
O5 C39 O4 123.4(10) . .
O5 C39 C40 120.9(10) . .
O4 C39 C40 115.6(9) . .
N3 C40 C41 110.5(9) . .
N3 C40 C39 114.0(10) . .
C41 C40 C39 135.1(11) . .
C42 C41 C40 106.8(11) . .
C41 C42 N4 106.8(10) . .
C41 C42 C43 133.5(11) . .
N4 C42 C43 119.7(9) . .
O6 C43 O7 124.6(11) . .
O6 C43 C42 119.1(10) . .
O7 C43 C42 116.0(9) . .
C45 C44 Sn3 115.5(8) . .
C46 C45 C44 124.2(13) . .
C46 C45 C50 117.8(12) . .
C44 C45 C50 117.9(12) . .
C45 C46 C47 118.7(13) . .
C48 C47 C46 121.2(13) . .
C47 C48 C49 120.2(13) . .
C50 C49 C48 121.8(15) . .
C49 C50 C45 120.1(14) . .
C52 C51 Sn3 114.0(8) . .
C57 C52 C53 118.1(14) . .
C57 C52 C51 123.6(13) . .
C53 C52 C51 118.3(13) . .
C54 C53 C52 119.2(15) . .
C55 C54 C53 119.4(16) . .
C54 C55 C56 121.8(16) . .
C57 C56 C55 118.4(16) . .
C52 C57 C56 123.1(15) . .
C59 C58 Sn4 116.8(10) . .
C64' C59 C60 111.7(15) . .
C64' C59 C58 127.4(15) . .
C60 C59 C58 120.9(12) . .
C64' C59 C64 25.6(19) . .
C60 C59 C64 132.3(13) . .
C58 C59 C64 105.4(13) . .
C59 C60 C61 116.9(12) . .
C62' C61 C60 134(3) . .
C62' C61 C62 35(3) . .
C60 C61 C62 112(2) . .
C63 C62 C61 124(3) . .
C61 C62' C63' 108(4) . .
C64 C63 C62 126(4) . .
C64' C63' C62' 100(3) . .
C63 C64 C59 106(3) . .
C59 C64' C63' 132(3) . .
C66 C65 Sn4 113.3(8) . .
C71 C66 C67 116.7(14) . .
C71 C66 C65 122.7(14) . .
C67 C66 C65 120.5(13) . .
C68 C67 C66 123.2(17) . .
C67 C68 C69 117.2(17) . .
C70 C69 C68 120.5(16) . .
C69 C70 C71 118.2(17) . .
C66 C71 C70 124.1(17) . .
C73 C72 Sn5 115.9(9) . .
C74 C73 C78 115.2(12) . .
C74 C73 C72 120.9(12) . .
C78 C73 C72 123.8(12) . .
C73 C74 C75 121.6(14) . .
C76 C75 C74 123.5(15) . .
C75 C76 C77 116.1(14) . .
C76 C77 C78 121.3(15) . .
C73 C78 C77 122.0(14) . .
C80 C79 Sn5 117.2(8) . .
C85 C80 C81 120.5(13) . .
C85 C80 C79 119.9(13) . .
C81 C80 C79 119.5(12) . .
C82 C81 C80 117.9(15) . .
C81 C82 C83 121.4(16) . .
C84 C83 C82 118.4(15) . .
C85 C84 C83 122.8(16) . .
C84 C85 C80 119.0(15) . .
C87 C86 N6 104(2) . .
C87 C86 N6' 140(2) . .
N6 C86 N6' 71(2) . .
C87 C86 C88' 34.4(15) . .
N6 C86 C88' 83(2) . .
N6' C86 C88' 108(2) . .
C88' C87 C86 108(3) . .
C88' C87 C88 54(2) . .
C86 C87 C88 136(2) . .
C90 N6 C86 125(3) . .
C90' N6' C86 96(3) . .
C91 N7 C95 116(2) . .
C96 N8 C97 43(5) . .
C100 N8' C96 99(4) . .
C100 N8' C90' 93(3) . .
C96 N8' C90' 74(4) . .
C89 C88 C87 118(3) . .
C87 C88' C89' 127(4) . .
C87 C88' C86 37.2(17) . .
C89' C88' C86 90(3) . .
C88 C89 C90 116(3) . .
C90' C89' C88' 125(4) . .
N6 C90 C89 121(4) . .
C89' C90' N6' 119(4) . .
C89' C90' N8' 162(4) . .
N6' C90' N8' 78(3) . .
N7 C91 C92 130(3) . .
C91 C92 C93 108(3) . .
C94 C93 C92 129(3) . .
C93 C94 C95 114(3) . .
C94 C95 N7 122(3) . .
N8 C96 C97 99(8) . .
N8 C96 C96' 50(5) . .
C97 C96 C96' 49(4) . .
N8 C96 N8' 46(5) . .
C97 C96 N8' 128(6) . .
C96' C96 N8' 85(5) . .
C97 C96' C96 55(4) . .
C96' C97 C96 76(5) . .
C96' C97 C98 105(4) . .
C96 C97 C98 100(5) . .
C96' C97 N8 38(3) . .
C96 C97 N8 38(5) . .
C98 C97 N8 108(3) . .
C97 C98 C99 107(3) . .
C100 C99 C98 110(3) . .
N8' C100 C99 125(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.115(8) .
Sn1 C8 2.129(12) .
Sn1 C1 2.157(11) .
Sn1 N1 2.178(10) .
Sn1 N5 2.431(10) .
Sn1 O4 2.472(7) .
Sn2 C32 2.152(11) .
Sn2 C25 2.162(11) .
Sn2 N2 2.299(10) .
Sn2 N3 2.304(10) .
Sn2 O8 2.387(7) .
Sn2 O4 2.390(7) .
Sn2 O3 2.399(8) .
Sn3 O8 2.059(8) .
Sn3 C51 2.163(11) .
Sn3 C44 2.166(11) .
Sn3 N4 2.186(9) .
Sn3 O9 2.270(8) .
Sn4 O10 2.031(8) .
Sn4 C65 2.141(12) .
Sn4 C58 2.145(14) .
Sn4 O11 2.152(9) 2_556
Sn4 O7 2.185(9) .
Sn5 O10 2.043(8) 2_556
Sn5 O11 2.102(8) .
Sn5 O10 2.126(8) .
Sn5 C79 2.133(12) .
Sn5 C72 2.166(11) .
N1 C21 1.350(12) .
N1 N2 1.371(12) .
N2 C23 1.327(12) .
N3 N4 1.347(13) .
N3 C40 1.361(11) .
N4 C42 1.388(12) .
N5 C19 1.319(13) .
N5 C15 1.338(13) .
O1 C20 1.324(13) .
O2 C20 1.225(13) .
O3 C24 1.284(12) .
O4 C39 1.280(12) .
O5 C39 1.258(12) .
O6 C43 1.230(12) .
O7 C43 1.258(12) .
O9 C24 1.268(12) 2_655
O10 Sn5 2.043(8) 2_556
O11 Sn4 2.152(9) 2_556
C1 C2 1.493(16) .
C2 C3 1.353(18) .
C2 C7 1.459(15) .
C3 C4 1.387(18) .
C4 C5 1.322(17) .
C5 C6 1.405(19) .
C6 C7 1.405(18) .
C8 C9 1.508(17) .
C9 C10 1.393(19) .
C9 C14 1.409(17) .
C10 C11 1.387(19) .
C11 C12 1.40(2) .
C12 C13 1.35(2) .
C13 C14 1.41(2) .
C15 C16 1.451(16) .
C16 C17 1.404(18) .
C17 C18 1.425(19) .
C18 C19 1.297(17) .
C20 C21 1.468(15) .
C21 C22 1.422(15) .
C22 C23 1.370(16) .
C23 C24 1.478(15) .
C24 O9 1.268(12) 2_655
C25 C26 1.487(16) .
C26 C27 1.361(16) .
C26 C31 1.427(11) .
C27 C28 1.424(19) .
C28 C29 1.380(19) .
C29 C30 1.360(19) .
C30 C31 1.356(14) .
C32 C33 1.498(17) .
C33 C34 1.368(17) .
C33 C38 1.421(19) .
C34 C35 1.43(2) .
C35 C36 1.32(2) .
C36 C37 1.37(2) .
C37 C38 1.39(2) .
C39 C40 1.479(16) .
C40 C41 1.370(16) .
C41 C42 1.364(15) .
C42 C43 1.471(17) .
C44 C45 1.435(16) .
C45 C46 1.384(19) .
C45 C50 1.454(18) .
C46 C47 1.444(18) .
C47 C48 1.32(2) .
C48 C49 1.39(2) .
C49 C50 1.329(18) .
C51 C52 1.559(17) .
C52 C57 1.320(19) .
C52 C53 1.397(19) .
C53 C54 1.39(2) .
C54 C55 1.30(2) .
C55 C56 1.38(2) .
C56 C57 1.330(18) .
C58 C59 1.486(18) .
C59 C64' 1.31(3) .
C59 C60 1.389(19) .
C59 C64 1.62(4) .
C60 C61 1.44(2) .
C61 C62' 0.96(4) .
C61 C62 1.53(4) .
C62 C63 1.51(5) .
C62' C63' 1.80(6) .
C63 C64 1.29(5) .
C63' C64' 1.50(5) .
C65 C66 1.530(17) .
C66 C71 1.334(19) .
C66 C67 1.41(2) .
C67 C68 1.322(19) .
C68 C69 1.48(3) .
C69 C70 1.32(2) .
C70 C71 1.402(19) .
C72 C73 1.472(17) .
C73 C74 1.354(17) .
C73 C78 1.361(18) .
C74 C75 1.362(19) .
C75 C76 1.32(2) .
C76 C77 1.35(2) .
C77 C78 1.38(2) .
C79 C80 1.522(17) .
C80 C85 1.402(17) .
C80 C81 1.413(18) .
C81 C82 1.38(2) .
C82 C83 1.41(2) .
C83 C84 1.36(2) .
C84 C85 1.353(19) .
C86 C87 1.26(3) .
C86 N6 1.58(4) .
C86 N6' 1.76(4) .
C86 C88' 1.98(5) .
C87 C88' 1.18(4) .
C87 C88 1.50(4) .
N6 C90 1.41(5) .
N6' C90' 1.53(5) .
N7 C91 1.36(3) .
N7 C95 1.43(3) .
N8 C96 1.15(10) .
N8 C97 1.84(7) .
N8' C100 1.41(4) .
N8' C96 1.80(10) .
N8' C90' 1.90(6) .
C88 C89 1.36(5) .
C88' C89' 1.45(5) .
C89 C90 1.46(5) .
C89' C90' 1.44(6) .
C91 C92 1.37(3) .
C92 C93 1.48(3) .
C93 C94 1.37(3) .
C94 C95 1.40(3) .
C96 C97 1.27(8) .
C96 C96' 1.50(9) .
C96' C97 1.17(5) .
C97 C98 1.46(4) .
C98 C99 1.67(4) .
C99 C100 1.51(4) .
