#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:24:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178507 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/90/4069003.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_4069003
loop_
_publ_author_name
'Ghereg, Dumitru'
'Ranaivonjatovo, Henri'
'Saffon, Nathalie'
'Gornitzka, Heinz'
'Escudié, Jean'
_publ_section_title
;
 From a Stannene and Quinones to Various Tin-Containing Heterocycles
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2294
_journal_paper_doi               10.1021/om801198y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C118 H168 O2 Sn2'
_chemical_formula_weight         1855.90
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.413(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.301(19)
_cell_length_b                   12.990(7)
_cell_length_c                   23.583(12)
_cell_measurement_reflns_used    439
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.49
_cell_measurement_theta_min      2.36
_cell_volume                     10589(9)
_computing_cell_refinement       'Bruker SMART'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.3610
_diffrn_reflns_av_sigmaI/netI    0.2950
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27669
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         6394
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.0712
_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)+(0.0311P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                2672
_reflns_number_total             6394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801198y_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        10590(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4069003
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.10702(2) 0.64508(7) 0.32586(4) 0.0287(3) Uani 1 1 d . . .
O1 O 0.0775(2) 0.7566(5) 0.3446(4) 0.030(2) Uani 1 1 d . . .
C1 C 0.0481(3) 0.5915(8) 0.2528(5) 0.026(3) Uani 1 1 d . . .
C2 C 0.0220(2) 0.6498(9) 0.2755(5) 0.022(3) Uani 1 1 d . . .
H2 H 0.0244 0.6125 0.3143 0.027 Uiso 1 1 calc R . .
C3 C 0.0398(3) 0.7559(10) 0.2982(6) 0.026(3) Uani 1 1 d . . .
C4 C 0.0200(3) 0.8435(10) 0.2748(5) 0.030(3) Uani 1 1 d . . .
H4 H 0.0326 0.9074 0.2913 0.036 Uiso 1 1 calc R . .
C5 C 0.0397(3) 0.6146(9) 0.1841(6) 0.028(3) Uani 1 1 d . . .
C6 C 0.0285(3) 0.7055(9) 0.1498(6) 0.028(3) Uani 1 1 d . . .
H6 H 0.0263 0.7664 0.1700 0.034 Uiso 1 1 calc R . .
C7 C 0.0205(3) 0.7083(9) 0.0861(6) 0.033(3) Uani 1 1 d . A .
C8 C 0.0253(3) 0.6202(10) 0.0579(6) 0.043(4) Uani 1 1 d . . .
H8 H 0.0213 0.6233 0.0149 0.051 Uiso 1 1 calc R . .
C9 C 0.0357(3) 0.5286(10) 0.0904(7) 0.039(3) Uani 1 1 d . . .
H9 H 0.0390 0.4689 0.0701 0.046 Uiso 1 1 calc R . .
C10 C 0.0414(3) 0.5232(9) 0.1536(6) 0.032(3) Uani 1 1 d . . .
C11 C 0.0492(3) 0.4368(9) 0.1978(6) 0.034(3) Uani 1 1 d . . .
C12 C 0.0542(4) 0.3312(11) 0.1925(8) 0.065(5) Uani 1 1 d . . .
H12 H 0.0539 0.3034 0.1550 0.078 Uiso 1 1 calc R . .
C13 C 0.0599(4) 0.2668(11) 0.2454(8) 0.060(5) Uani 1 1 d . . .
H13 H 0.0626 0.1948 0.2417 0.072 Uiso 1 1 calc R . .
C14 C 0.0615(4) 0.3032(12) 0.3012(8) 0.058(4) Uani 1 1 d . . .
C15 C 0.0563(3) 0.4108(10) 0.3055(6) 0.037(4) Uani 1 1 d . . .
H15 H 0.0572 0.4382 0.3435 0.045 Uiso 1 1 calc R . .
C16 C 0.0498(3) 0.4757(9) 0.2552(6) 0.023(3) Uani 1 1 d . . .
C17 C 0.0054(4) 0.8086(10) 0.0469(7) 0.052(4) Uani 1 1 d DU . .
C18 C 0.0385(5) 0.8807(16) 0.0564(12) 0.088(7) Uani 0.751(11) 1 d PDU A 1
H18A H 0.0279 0.9421 0.0295 0.132 Uiso 0.751(11) 1 calc PR A 1
H18B H 0.0559 0.8450 0.0439 0.132 Uiso 0.751(11) 1 calc PR A 1
H18C H 0.0529 0.9011 0.1018 0.132 Uiso 0.751(11) 1 calc PR A 1
C19 C -0.0229(5) 0.8603(15) 0.0635(8) 0.061(5) Uani 0.751(11) 1 d PDU A 1
H19A H -0.0253 0.9331 0.0512 0.091 Uiso 0.751(11) 1 calc PR A 1
H19B H -0.0137 0.8548 0.1100 0.091 Uiso 0.751(11) 1 calc PR A 1
H19C H -0.0482 0.8268 0.0401 0.091 Uiso 0.751(11) 1 calc PR A 1
C20 C -0.0178(5) 0.7865(14) -0.0263(8) 0.063(5) Uani 0.751(11) 1 d PDU A 1
H20A H -0.0409 0.7463 -0.0353 0.095 Uiso 0.751(11) 1 calc PR A 1
H20B H -0.0016 0.7475 -0.0399 0.095 Uiso 0.751(11) 1 calc PR A 1
H20C H -0.0255 0.8517 -0.0499 0.095 Uiso 0.751(11) 1 calc PR A 1
C18' C 0.0245(15) 0.900(3) 0.095(2) 0.073(11) Uani 0.249(11) 1 d PDU A 2
H18D H 0.0159 0.9653 0.0714 0.109 Uiso 0.249(11) 1 calc PR A 2
H18E H 0.0527 0.8947 0.1143 0.109 Uiso 0.249(11) 1 calc PR A 2
H18F H 0.0168 0.8973 0.1287 0.109 Uiso 0.249(11) 1 calc PR A 2
C19' C -0.0368(7) 0.818(4) 0.009(2) 0.061(8) Uani 0.249(11) 1 d PDU A 2
H19D H -0.0463 0.8614 0.0331 0.092 Uiso 0.249(11) 1 calc PR A 2
H19E H -0.0487 0.7498 0.0027 0.092 Uiso 0.249(11) 1 calc PR A 2
H19F H -0.0437 0.8499 -0.0323 0.092 Uiso 0.249(11) 1 calc PR A 2
C20' C 0.0237(14) 0.822(4) 0.001(2) 0.067(7) Uani 0.249(11) 1 d PDU A 2
H20D H 0.0039 0.8096 -0.0433 0.100 Uiso 0.249(11) 1 calc PR A 2
H20E H 0.0448 0.7720 0.0134 0.100 Uiso 0.249(11) 1 calc PR A 2
H20F H 0.0339 0.8917 0.0056 0.100 Uiso 0.249(11) 1 calc PR A 2
C21 C 0.0695(5) 0.2299(10) 0.3573(7) 0.061(4) Uani 1 1 d . . .
C22 C 0.0421(5) 0.1420(13) 0.3361(7) 0.123(7) Uani 1 1 d . . .
H22A H 0.0470 0.0993 0.3735 0.185 Uiso 1 1 calc R . .
H22B H 0.0458 0.1006 0.3047 0.185 Uiso 1 1 calc R . .
H22C H 0.0155 0.1679 0.3162 0.185 Uiso 1 1 calc R . .
C23 C 0.1113(5) 0.1893(12) 0.3844(8) 0.116(7) Uani 1 1 d . . .
H23A H 0.1145 0.1278 0.4106 0.173 Uiso 1 1 calc R . .
H23B H 0.1295 0.2426 0.4112 0.173 Uiso 1 1 calc R . .
H23C H 0.1163 0.1717 0.3487 0.173 Uiso 1 1 calc R . .
C24 C 0.0680(5) 0.2849(11) 0.4139(8) 0.107(6) Uani 1 1 d . . .
H24A H 0.0425 0.3164 0.3989 0.161 Uiso 1 1 calc R . .
H24B H 0.0880 0.3384 0.4310 0.161 Uiso 1 1 calc R . .
H24C H 0.0727 0.2348 0.4479 0.161 Uiso 1 1 calc R . .
C25 C 0.1520(3) 0.7248(9) 0.3139(6) 0.028(3) Uani 1 1 d . . .
C26 C 0.1776(4) 0.7836(11) 0.3667(6) 0.038(4) Uani 1 1 d . . .
C27 C 0.2123(4) 0.8217(9) 0.3695(7) 0.048(4) Uani 1 1 d . . .
H27 H 0.2301 0.8607 0.4055 0.058 Uiso 1 1 calc R . .
C28 C 0.2198(3) 0.8005(10) 0.3177(6) 0.040(4) Uani 1 1 d . . .
C29 C 0.1937(4) 0.7467(11) 0.2660(7) 0.052(4) Uani 1 1 d . . .
H29 H 0.1985 0.7347 0.2307 0.063 Uiso 1 1 calc R . .
C30 C 0.1600(4) 0.7086(9) 0.2638(6) 0.037(3) Uani 1 1 d . . .
C31 C 0.1690(4) 0.8155(11) 0.4214(7) 0.051(4) Uani 1 1 d . . .
H31 H 0.1461 0.7746 0.4158 0.061 Uiso 1 1 calc R . .
C32 C 0.1581(5) 0.9265(13) 0.4176(9) 0.107(7) Uani 1 1 d . . .
H32A H 0.1797 0.9694 0.4216 0.160 Uiso 1 1 calc R . .
H32B H 0.1523 0.9428 0.4526 0.160 Uiso 1 1 calc R . .
H32C H 0.1353 0.9400 0.3760 0.160 Uiso 1 1 calc R . .
C33 C 0.2022(4) 0.7889(14) 0.4883(7) 0.096(7) Uani 1 1 d . . .
H33A H 0.2234 0.8382 0.4998 0.143 Uiso 1 1 calc R . .
H33B H 0.2116 0.7192 0.4876 0.143 Uiso 1 1 calc R . .
H33C H 0.1930 0.7923 0.5202 0.143 Uiso 1 1 calc R . .
C34 C 0.1324(3) 0.6534(11) 0.2012(6) 0.036(3) Uani 1 1 d . . .
H34 H 0.1084 0.6353 0.2036 0.043 Uiso 1 1 calc R . .
C35 C 0.1487(4) 0.5547(11) 0.1886(6) 0.070(5) Uani 1 1 d . . .
H35A H 0.1742 0.5686 0.1924 0.106 Uiso 1 1 calc R . .
H35B H 0.1313 0.5297 0.1450 0.106 Uiso 1 1 calc R . .
H35C H 0.1512 0.5023 0.2202 0.106 Uiso 1 1 calc R . .
C36 C 0.1210(3) 0.7258(11) 0.1431(7) 0.063(4) Uani 1 1 d . . .
H36A H 0.1106 0.7900 0.1504 0.095 Uiso 1 1 calc R . .
H36B H 0.1013 0.6924 0.1039 0.095 Uiso 1 1 calc R . .
H36C H 0.1439 0.7411 0.1382 0.095 Uiso 1 1 calc R . .
C37 C 0.2585(3) 0.8394(15) 0.3227(7) 0.077(5) Uani 1 1 d . . .
H37 H 0.2742 0.8696 0.3667 0.093 Uiso 1 1 calc R . .
C38 C 0.2819(4) 0.7521(16) 0.3148(8) 0.132(9) Uani 1 1 d . . .
H38A H 0.2857 0.6974 0.3459 0.198 Uiso 1 1 calc R . .
H38B H 0.3071 0.7784 0.3223 0.198 Uiso 1 1 calc R . .
H38C H 0.2678 0.7244 0.2709 0.198 Uiso 1 1 calc R . .
C39 C 0.2491(4) 0.9266(15) 0.2729(8) 0.119(8) Uani 1 1 d . . .
H39A H 0.2314 0.9007 0.2297 0.179 Uiso 1 1 calc R . .
H39B H 0.2730 0.9506 0.2740 0.179 Uiso 1 1 calc R . .
H39C H 0.2368 0.9839 0.2835 0.179 Uiso 1 1 calc R . .
C40 C 0.1379(3) 0.5470(9) 0.4084(5) 0.034(3) Uani 1 1 d . . .
C41 C 0.1346(3) 0.5472(10) 0.4658(6) 0.039(4) Uani 1 1 d . . .
C42 C 0.1571(4) 0.4863(10) 0.5170(7) 0.051(4) Uani 1 1 d . . .
H42 H 0.1527 0.4866 0.5533 0.061 Uiso 1 1 calc R . .
C43 C 0.1861(4) 0.4239(11) 0.5186(7) 0.051(4) Uani 1 1 d . . .
C44 C 0.1900(4) 0.4189(10) 0.4629(7) 0.057(4) Uani 1 1 d . . .
H44 H 0.2092 0.3750 0.4623 0.068 Uiso 1 1 calc R . .
C45 C 0.1663(4) 0.4773(10) 0.4075(7) 0.046(4) Uani 1 1 d . . .
C46 C 0.1047(3) 0.6146(10) 0.4722(7) 0.046(4) Uani 1 1 d . . .
H46 H 0.0921 0.6593 0.4331 0.055 Uiso 1 1 calc R . .
C47 C 0.0735(3) 0.5525(10) 0.4761(6) 0.054(4) Uani 1 1 d . . .
H47A H 0.0546 0.5299 0.4328 0.081 Uiso 1 1 calc R . .
H47B H 0.0605 0.5950 0.4944 0.081 Uiso 1 1 calc R . .
H47C H 0.0851 0.4922 0.5036 0.081 Uiso 1 1 calc R . .
C48 C 0.1244(4) 0.6869(10) 0.5327(7) 0.067(5) Uani 1 1 d . . .
H48A H 0.1403 0.6455 0.5711 0.101 Uiso 1 1 calc R . .
H48B H 0.1044 0.7228 0.5387 0.101 Uiso 1 1 calc R . .
H48C H 0.1407 0.7374 0.5262 0.101 Uiso 1 1 calc R . .
C49 C 0.2103(4) 0.3537(15) 0.5761(7) 0.082(5) Uani 1 1 d . . .
H49 H 0.2055 0.3745 0.6124 0.098 Uiso 1 1 calc R . .
C50 C 0.1992(5) 0.2399(14) 0.5612(8) 0.117(7) Uani 1 1 d . . .
H50A H 0.1716 0.2315 0.5479 0.176 Uiso 1 1 calc R . .
H50B H 0.2145 0.1986 0.5999 0.176 Uiso 1 1 calc R . .
H50C H 0.2042 0.2171 0.5263 0.176 Uiso 1 1 calc R . .
C51 C 0.2536(4) 0.3675(15) 0.5984(7) 0.112(6) Uani 1 1 d . . .
H51A H 0.2686 0.3387 0.6418 0.168 Uiso 1 1 calc R . .
H51B H 0.2595 0.4410 0.5992 0.168 Uiso 1 1 calc R . .
H51C H 0.2604 0.3318 0.5685 0.168 Uiso 1 1 calc R . .
C52 C 0.1732(4) 0.4704(11) 0.3493(7) 0.055(4) Uani 1 1 d . . .
H52 H 0.1542 0.5168 0.3150 0.066 Uiso 1 1 calc R . .
C53 C 0.1660(4) 0.3602(12) 0.3226(6) 0.069(4) Uani 1 1 d . . .
H53A H 0.1805 0.3116 0.3577 0.103 Uiso 1 1 calc R . .
H53B H 0.1746 0.3541 0.2899 0.103 Uiso 1 1 calc R . .
H53C H 0.1383 0.3445 0.3030 0.103 Uiso 1 1 calc R . .
C54 C 0.2139(4) 0.5075(11) 0.3666(6) 0.068(5) Uani 1 1 d . . .
H54A H 0.2184 0.5750 0.3874 0.101 Uiso 1 1 calc R . .
H54B H 0.2163 0.5130 0.3272 0.101 Uiso 1 1 calc R . .
H54C H 0.2330 0.4582 0.3961 0.101 Uiso 1 1 calc R . .
C55 C 0.0920(10) -0.025(3) 0.2343(15) 0.104(14) Uani 0.48(2) 1 d PDU B 1
H55A H 0.0755 0.0343 0.2300 0.156 Uiso 0.48(2) 1 calc PR B 1
H55B H 0.1033 -0.0519 0.2783 0.156 Uiso 0.48(2) 1 calc PR B 1
H55C H 0.0764 -0.0788 0.2038 0.156 Uiso 0.48(2) 1 calc PR B 1
C56 C 0.1221(12) 0.006(4) 0.2206(17) 0.107(11) Uani 0.48(2) 1 d PDU B 1
H56A H 0.1274 0.0794 0.2338 0.128 Uiso 0.48(2) 1 calc PR B 1
H56B H 0.1454 -0.0326 0.2508 0.128 Uiso 0.48(2) 1 calc PR B 1
C57 C 0.1210(15) 0.001(4) 0.167(2) 0.092(9) Uani 0.48(2) 1 d PDU B 1
H57A H 0.1156 -0.0728 0.1549 0.111 Uiso 0.48(2) 1 calc PR B 1
H57B H 0.0969 0.0376 0.1374 0.111 Uiso 0.48(2) 1 calc PR B 1
C58 C 0.1439(14) 0.025(5) 0.147(2) 0.111(10) Uani 0.48(2) 1 d PDU B 1
H58A H 0.1696 0.0049 0.1818 0.133 Uiso 0.48(2) 1 calc PR B 1
H58B H 0.1438 0.1015 0.1466 0.133 Uiso 0.48(2) 1 calc PR B 1
C59 C 0.1441(17) -0.003(4) 0.089(2) 0.123(16) Uani 0.48(2) 1 d PDU B 1
H59A H 0.1354 -0.0749 0.0781 0.184 Uiso 0.48(2) 1 calc PR B 1
H59B H 0.1704 0.0030 0.0945 0.184 Uiso 0.48(2) 1 calc PR B 1
H59C H 0.1267 0.0419 0.0537 0.184 Uiso 0.48(2) 1 calc PR B 1
C55' C 0.1284(14) -0.011(4) 0.0496(19) 0.129(16) Uani 0.52(2) 1 d PDU B 2
H55D H 0.1191 -0.0803 0.0519 0.193 Uiso 0.52(2) 1 calc PR B 2
H55E H 0.1539 -0.0163 0.0517 0.193 Uiso 0.52(2) 1 calc PR B 2
H55F H 0.1102 0.0216 0.0090 0.193 Uiso 0.52(2) 1 calc PR B 2
C56' C 0.1314(16) 0.048(3) 0.102(2) 0.122(13) Uani 0.52(2) 1 d PDU B 2
H56C H 0.1567 0.0836 0.1180 0.146 Uiso 0.52(2) 1 calc PR B 2
H56D H 0.1116 0.1028 0.0812 0.146 Uiso 0.52(2) 1 calc PR B 2
C57' C 0.129(2) 0.026(5) 0.151(2) 0.125(12) Uani 0.52(2) 1 d PDU B 2
H57C H 0.1495 -0.0274 0.1723 0.150 Uiso 0.52(2) 1 calc PR B 2
H57D H 0.1044 -0.0102 0.1351 0.150 Uiso 0.52(2) 1 calc PR B 2
C58' C 0.1317(14) 0.080(3) 0.1968(19) 0.146(11) Uani 0.52(2) 1 d PDU B 2
H58C H 0.1080 0.1227 0.1786 0.175 Uiso 0.52(2) 1 calc PR B 2
H58D H 0.1535 0.1283 0.2076 0.175 Uiso 0.52(2) 1 calc PR B 2
C59' C 0.1365(15) 0.042(4) 0.2565(18) 0.159(18) Uani 0.52(2) 1 d PDU B 2
H59D H 0.1146 -0.0024 0.2489 0.239 Uiso 0.52(2) 1 calc PR B 2
H59E H 0.1375 0.1003 0.2839 0.239 Uiso 0.52(2) 1 calc PR B 2
H59F H 0.1606 0.0030 0.2781 0.239 Uiso 0.52(2) 1 calc PR B 2
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'
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_3
O1 Sn1 C40 111.1(4) .
O1 Sn1 C25 105.7(4) .
C40 Sn1 C25 104.8(4) .
O1 Sn1 C1 84.3(4) .
C40 Sn1 C1 116.3(4) .
C25 Sn1 C1 130.8(4) .
C3 O1 Sn1 109.6(7) .
C16 C1 C5 102.7(9) .
C16 C1 C2 119.8(9) .
C5 C1 C2 115.2(9) .
C16 C1 Sn1 105.6(7) .
C5 C1 Sn1 112.2(7) .
C2 C1 Sn1 101.1(6) .
C3 C2 C1 107.0(8) .
C3 C2 C2 115.1(6) 2
C1 C2 C2 113.8(9) 2
C4 C3 O1 121.5(11) .
C4 C3 C2 122.9(11) .
O1 C3 C2 115.6(10) .
C3 C4 C4 121.9(7) 2
C6 C5 C10 120.1(11) .
C6 C5 C1 129.8(10) .
C10 C5 C1 109.9(10) .
C7 C6 C5 120.3(11) .
C6 C7 C8 119.4(12) .
C6 C7 C17 119.8(12) .
C8 C7 C17 120.8(12) .
C9 C8 C7 121.5(12) .
C8 C9 C10 119.6(12) .
C9 C10 C5 118.7(11) .
C9 C10 C11 132.2(12) .
C5 C10 C11 109.1(11) .
C12 C11 C16 119.4(12) .
C12 C11 C10 132.7(13) .
C16 C11 C10 107.9(11) .
C11 C12 C13 117.7(13) .
C14 C13 C12 123.5(13) .
C13 C14 C15 117.7(14) .
C13 C14 C21 120.7(14) .
C15 C14 C21 121.7(14) .
C16 C15 C14 120.9(13) .
C15 C16 C11 120.7(11) .
C15 C16 C1 129.2(11) .
C11 C16 C1 109.6(10) .
C19' C17 C19 49.7(18) .
C19' C17 C18 132(2) .
C19 C17 C18 111.8(15) .
C19' C17 C7 116(2) .
C19 C17 C7 110.1(11) .
C18 C17 C7 111.7(11) .
C19' C17 C20 57(2) .
C19 C17 C20 105.0(12) .
C18 C17 C20 106.5(13) .
C7 C17 C20 111.5(12) .
C19' C17 C20' 110(2) .
C19 C17 C20' 141(2) .
C18 C17 C20' 52.8(18) .
C7 C17 C20' 109(2) .
C20 C17 C20' 58.1(19) .
C19' C17 C18' 113(3) .
C19 C17 C18' 68(2) .
C18 C17 C18' 49.2(18) .
C7 C17 C18' 107(2) .
C20 C17 C18' 141(2) .
C20' C17 C18' 101(2) .
C22 C21 C14 111.7(13) .
C22 C21 C24 109.2(14) .
C14 C21 C24 112.5(12) .
C22 C21 C23 109.5(14) .
C14 C21 C23 108.1(12) .
C24 C21 C23 105.6(13) .
C30 C25 C26 119.1(11) .
C30 C25 Sn1 124.7(10) .
C26 C25 Sn1 115.4(9) .
C25 C26 C27 119.9(12) .
C25 C26 C31 122.8(12) .
C27 C26 C31 117.1(12) .
C28 C27 C26 118.9(12) .
C29 C28 C27 119.8(11) .
C29 C28 C37 122.1(12) .
C27 C28 C37 118.0(12) .
C28 C29 C30 121.1(12) .
C25 C30 C29 121.1(12) .
C25 C30 C34 123.6(11) .
C29 C30 C34 115.3(11) .
C32 C31 C33 111.1(14) .
C32 C31 C26 112.3(13) .
C33 C31 C26 112.5(11) .
C35 C34 C30 114.4(10) .
C35 C34 C36 108.1(10) .
C30 C34 C36 110.1(11) .
C38 C37 C39 113.1(13) .
C38 C37 C28 111.9(14) .
C39 C37 C28 108.0(11) .
C41 C40 C45 115.9(10) .
C41 C40 Sn1 126.3(8) .
C45 C40 Sn1 117.6(8) .
C42 C41 C40 121.9(11) .
C42 C41 C46 116.8(11) .
C40 C41 C46 121.3(11) .
C41 C42 C43 123.1(13) .
C42 C43 C44 117.3(12) .
C42 C43 C49 122.1(13) .
C44 C43 C49 120.3(12) .
C43 C44 C45 121.8(12) .
C44 C45 C40 119.8(12) .
C44 C45 C52 118.7(11) .
C40 C45 C52 121.4(11) .
C47 C46 C41 112.7(11) .
C47 C46 C48 109.2(10) .
C41 C46 C48 111.3(11) .
C43 C49 C51 110.8(13) .
C43 C49 C50 112.4(14) .
C51 C49 C50 110.0(13) .
C45 C52 C54 110.7(12) .
C45 C52 C53 110.4(11) .
C54 C52 C53 111.6(11) .
C57 C56 C55 125(3) .
C58 C57 C56 133(5) .
C57 C58 C59 129(4) .
C57' C56' C55' 133(4) .
C56' C57' C58' 132(5) .
C57' C58' C59' 126(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.032(7) .
Sn1 C40 2.153(11) .
Sn1 C25 2.180(11) .
Sn1 C1 2.240(10) .
O1 C3 1.359(12) .
C1 C16 1.506(14) .
C1 C5 1.522(15) .
C1 C2 1.559(13) .
C2 C3 1.524(15) .
C2 C2 1.568(16) 2
C3 C4 1.340(15) .
C4 C4 1.448(18) 2
C5 C6 1.380(14) .
C5 C10 1.406(14) .
C6 C7 1.379(15) .
C7 C8 1.381(15) .
C7 C17 1.544(16) .
C8 C9 1.369(15) .
C9 C10 1.398(15) .
C10 C11 1.463(15) .
C11 C12 1.400(16) .
C11 C16 1.434(15) .
C12 C13 1.429(17) .
C13 C14 1.371(18) .
C14 C15 1.424(14) .
C14 C21 1.536(18) .
C15 C16 1.376(15) .
C17 C19' 1.47(2) .
C17 C19 1.503(16) .
C17 C18 1.532(17) .
C17 C20 1.547(19) .
C17 C20' 1.56(2) .
C17 C18' 1.56(2) .
C21 C22 1.483(17) .
C21 C24 1.539(17) .
C21 C23 1.545(18) .
C25 C30 1.377(15) .
C25 C26 1.398(15) .
C26 C27 1.421(15) .
C26 C31 1.537(17) .
C27 C28 1.415(16) .
C28 C29 1.355(15) .
C28 C37 1.553(15) .
C29 C30 1.391(15) .
C30 C34 1.532(15) .
C31 C32 1.494(17) .
C31 C33 1.533(16) .
C34 C35 1.525(16) .
C34 C36 1.542(15) .
C37 C38 1.53(2) .
C37 C39 1.545(19) .
C40 C41 1.420(15) .
C40 C45 1.446(15) .
C41 C42 1.360(15) .
C41 C46 1.530(15) .
C42 C43 1.384(15) .
C43 C44 1.396(16) .
C43 C49 1.531(16) .
C44 C45 1.412(16) .
C45 C52 1.521(17) .
C46 C47 1.506(14) .
C46 C48 1.570(16) .
C49 C51 1.533(16) .
C49 C50 1.53(2) .
C52 C54 1.530(17) .
C52 C53 1.535(17) .
C55 C56 1.43(3) .
C56 C57 1.25(3) .
C57 C58 1.24(3) .
C58 C59 1.43(3) .
C55' C56' 1.41(3) .
C56' C57' 1.24(3) .
C57' C58' 1.25(3) .
C58' C59' 1.42(3) .
