#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201820.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_7201820
loop_
_publ_author_name
'Delavaux-Nicot, Béatrice'
'Kaeser, Adrien'
'Hahn, Uwe'
'Gégout, Aline'
'Brandli, Pierre-Elie'
'Duhayon, Carine'
'Coppel, Yannick'
'Saquet, Alix'
'Nierengarten, Jean-François'
_publ_section_title
;
 Organotin chemistry for the preparation of fullerene-rich
 nanostructures
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1547
_journal_paper_doi               10.1039/b716506d
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         'C66 H84 O18 Sn6, C2 H6 O'
_chemical_formula_sum            'C68 H89 O19 Sn6'
_chemical_formula_weight         1923.59
_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
_audit_creation_date             07-10-11
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                110.801(12)
_cell_angle_beta                 114.727(13)
_cell_angle_gamma                97.630(12)
_cell_formula_units_Z            1
_cell_length_a                   12.5850(13)
_cell_length_b                   12.9929(13)
_cell_length_c                   14.2161(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     1862.3(5)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18445
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_min         2.419
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             949
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.51
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000378
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
2.95 -0.667 2.16
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0519
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0484
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5370
_reflns_number_total             6805
_reflns_threshold_expression     I>3.0σ(I)
_cod_data_source_file            b716506d.txt
_cod_data_source_block           CRYSTALS_cif
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7201820
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sn1 Sn 0.15305(3) 0.53784(3) -0.06275(3) 0.0190 1.0000 Uani . . . . . .
Sn2 Sn 0.14507(3) 0.69338(3) 0.16470(3) 0.0187 1.0000 Uani . . . . . .
Sn3 Sn 0.11745(3) 0.43859(3) 0.14888(3) 0.0192 1.0000 Uani . . . . . .
C1 C 0.2419(7) 0.4147(5) -0.1086(6) 0.0397 1.0000 Uani . . . . . .
C2 C 0.3038(7) 0.4260(7) -0.1736(7) 0.0460 1.0000 Uani . . . . . .
C3 C 0.3587(8) 0.3321(7) -0.2049(7) 0.0515 1.0000 Uani . . . . . .
C4 C 0.4163(11) 0.3384(9) -0.2752(10) 0.0754 1.0000 Uani . . . . . .
C5 C 0.0878(5) 0.8384(4) 0.2237(4) 0.0245 1.0000 Uani . . . . . .
C6 C 0.1416(7) 0.9034(5) 0.3547(5) 0.0377 1.0000 Uani . . . . . .
C7 C 0.0916(7) 1.0017(6) 0.3900(6) 0.0454 1.0000 Uani . . . . . .
C8 C -0.0428(8) 0.9625(7) 0.3486(8) 0.0615 1.0000 Uani . . . . . .
C9 C 0.1954(5) 0.3048(5) 0.1096(5) 0.0259 1.0000 Uani . . . . . .
C10 C 0.3373(5) 0.3477(5) 0.1692(5) 0.0320 1.0000 Uani . . . . . .
C11 C 0.3883(7) 0.2502(6) 0.1388(6) 0.0445 1.0000 Uani . . . . . .
C12 C 0.5298(8) 0.2904(8) 0.2119(7) 0.0631 1.0000 Uani . . . . . .
C13 C 0.3571(5) 0.7800(4) 0.1214(4) 0.0234 1.0000 Uani . . . . . .
C14 C 0.4708(5) 0.8727(5) 0.1607(5) 0.0259 1.0000 Uani . . . . . .
C15 C 0.5028(6) 0.8808(5) 0.0809(5) 0.0356 1.0000 Uani . . . . . .
C16 C 0.6065(7) 0.9691(6) 0.1172(6) 0.0444 1.0000 Uani . . . . . .
C17 C 0.6794(6) 1.0474(5) 0.2322(6) 0.0443 1.0000 Uani . . . . . .
C18 C 0.6511(6) 1.0383(6) 0.3130(6) 0.0463 1.0000 Uani . . . . . .
C19 C 0.5463(6) 0.9521(5) 0.2776(5) 0.0385 1.0000 Uani . . . . . .
C20 C 0.3313(5) 0.6574(5) 0.3685(4) 0.0244 1.0000 Uani . . . . . .
C21 C 0.4586(5) 0.7083(5) 0.4710(4) 0.0251 1.0000 Uani . . . . . .
C22 C 0.5277(6) 0.6354(5) 0.4942(5) 0.0343 1.0000 Uani . . . . . .
C23 C 0.6485(6) 0.6846(7) 0.5871(6) 0.0437 1.0000 Uani . . . . . .
C24 C 0.6997(6) 0.8021(7) 0.6572(6) 0.0494 1.0000 Uani . . . . . .
C25 C 0.6309(7) 0.8735(6) 0.6340(6) 0.0530 1.0000 Uani . . . . . .
C26 C 0.5116(6) 0.8263(5) 0.5408(5) 0.0379 1.0000 Uani . . . . . .
C27 C 0.0381(5) 0.6131(4) -0.2603(4) 0.0241 1.0000 Uani . . . . . .
C28 C 0.0494(5) 0.6402(5) -0.3495(4) 0.0278 1.0000 Uani . . . . . .
C29 C -0.0337(6) 0.6849(5) -0.4099(5) 0.0369 1.0000 Uani . . . . . .
C30 C -0.0275(7) 0.7039(6) -0.4977(6) 0.0448 1.0000 Uani . . . . . .
C31 C 0.0628(7) 0.6779(5) -0.5256(5) 0.0429 1.0000 Uani . . . . . .
C32 C 0.1463(7) 0.6356(6) -0.4651(5) 0.0416 1.0000 Uani . . . . . .
C33 C 0.1403(6) 0.6167(5) -0.3758(5) 0.0337 1.0000 Uani . . . . . .
O1 O 0.1937(3) 0.5482(3) 0.0995(3) 0.0204 1.0000 Uani . . . . . .
O2 O 0.0327(3) 0.5659(3) 0.1724(3) 0.0195 1.0000 Uani . . . . . .
O3 O 0.0640(3) 0.6519(3) -0.0110(3) 0.0203 1.0000 Uani . . . . . .
O4 O 0.3164(3) 0.6894(3) 0.0273(3) 0.0254 1.0000 Uani . . . . . .
O5 O 0.3097(3) 0.7993(3) 0.1864(3) 0.0278 1.0000 Uani . . . . . .
O6 O 0.2849(3) 0.7276(3) 0.3359(3) 0.0261 1.0000 Uani . . . . . .
O7 O 0.2776(3) 0.5491(3) 0.3215(3) 0.0251 1.0000 Uani . . . . . .
O8 O -0.0587(4) 0.6147(3) -0.2535(3) 0.0267 1.0000 Uani . . . . . .
O9 O 0.1269(3) 0.5879(3) -0.1983(3) 0.0253 1.0000 Uani . . . . . .
C34 C 0.1702(15) -0.0828(14) -0.0163(14) 0.055(4) 0.5000 Uiso . . . . . .
C35 C 0.0743(14) -0.0360(13) -0.0403(12) 0.047(3) 0.5000 Uiso . . . . . .
O10 O 0.0372(9) -0.0019(9) 0.0325(8) 0.049(2) 0.5000 Uiso . . . . . .
H12 H 0.3051 0.4203 -0.0363 0.0574 1.0000 Uiso R . . . . .
H13 H 0.1802 0.3378 -0.1532 0.0572 1.0000 Uiso R . . . . .
H21 H 0.3716 0.5002 -0.1242 0.0693 1.0000 Uiso R . . . . .
H22 H 0.2446 0.4263 -0.2448 0.0692 1.0000 Uiso R . . . . .
H31 H 0.4218 0.3372 -0.1330 0.0791 1.0000 Uiso R . . . . .
H32 H 0.2933 0.2569 -0.2482 0.0791 1.0000 Uiso R . . . . .
H41 H 0.4413 0.2709 -0.2978 0.1439 1.0000 Uiso R . . . . .
H42 H 0.4874 0.4077 -0.2308 0.1440 1.0000 Uiso R . . . . .
H43 H 0.3574 0.3406 -0.3439 0.1441 1.0000 Uiso R . . . . .
H52 H 0.1124 0.8930 0.1988 0.0318 1.0000 Uiso R . . . . .
H53 H -0.0015 0.8095 0.1876 0.0326 1.0000 Uiso R . . . . .
H61 H 0.2325 0.9354 0.3924 0.0459 1.0000 Uiso R . . . . .
H62 H 0.1211 0.8488 0.3820 0.0460 1.0000 Uiso R . . . . .
H71 H 0.1069 1.0518 0.3569 0.0589 1.0000 Uiso R . . . . .
H72 H 0.1362 1.0448 0.4750 0.0589 1.0000 Uiso R . . . . .
H81 H -0.0663 1.0288 0.3794 0.0961 1.0000 Uiso R . . . . .
H82 H -0.0896 0.9258 0.2647 0.0957 1.0000 Uiso R . . . . .
H83 H -0.0611 0.9073 0.3750 0.0961 1.0000 Uiso R . . . . .
H92 H 0.1618 0.2677 0.0261 0.0336 1.0000 Uiso R . . . . .
H93 H 0.1700 0.2487 0.1322 0.0332 1.0000 Uiso R . . . . .
H101 H 0.3638 0.4046 0.1466 0.0380 1.0000 Uiso R . . . . .
H102 H 0.3712 0.3848 0.2528 0.0379 1.0000 Uiso R . . . . .
H111 H 0.3648 0.2215 0.0578 0.0541 1.0000 Uiso R . . . . .
H112 H 0.3531 0.1886 0.1512 0.0538 1.0000 Uiso R . . . . .
H121 H 0.5595 0.2270 0.1888 0.0970 1.0000 Uiso R . . . . .
H122 H 0.5644 0.3518 0.1998 0.0970 1.0000 Uiso R . . . . .
H123 H 0.5548 0.3189 0.2932 0.0969 1.0000 Uiso R . . . . .
H151 H 0.4544 0.8260 0.0031 0.0397 1.0000 Uiso R . . . . .
H161 H 0.6267 0.9757 0.0631 0.0578 1.0000 Uiso R . . . . .
H171 H 0.7484 1.1072 0.2558 0.0481 1.0000 Uiso R . . . . .
H181 H 0.7032 1.0902 0.3913 0.0451 1.0000 Uiso R . . . . .
H191 H 0.5260 0.9471 0.3318 0.0412 1.0000 Uiso R . . . . .
H221 H 0.4935 0.5545 0.4479 0.0417 1.0000 Uiso R . . . . .
H231 H 0.6952 0.6370 0.6018 0.0569 1.0000 Uiso R . . . . .
H241 H 0.7804 0.8340 0.7205 0.0510 1.0000 Uiso R . . . . .
H251 H 0.6649 0.9537 0.6812 0.0472 1.0000 Uiso R . . . . .
H261 H 0.4667 0.8746 0.5253 0.0388 1.0000 Uiso R . . . . .
H291 H -0.0935 0.7015 -0.3908 0.0460 1.0000 Uiso R . . . . .
H301 H -0.0840 0.7337 -0.5379 0.0540 1.0000 Uiso R . . . . .
H311 H 0.0667 0.6890 -0.5851 0.0501 1.0000 Uiso R . . . . .
H321 H 0.2080 0.6193 -0.4820 0.0481 1.0000 Uiso R . . . . .
H331 H 0.1974 0.5882 -0.3341 0.0409 1.0000 Uiso R . . . . .
H341 H 0.1944 -0.0936 -0.0736 0.0829 0.5000 Uiso R . . . . .
H342 H 0.1436 -0.1566 -0.0181 0.0831 0.5000 Uiso R . . . . .
H343 H 0.2393 -0.0293 0.0601 0.0826 0.5000 Uiso R . . . . .
H351 H 0.1010 0.0303 -0.0502 0.0562 0.5000 Uiso R . . . . .
H352 H 0.0040 -0.0946 -0.1124 0.0562 0.5000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sn -0.6537 1.4246 19.1889 5.8303 19.1005 0.5031 4.4585 26.8909 2.4663 83.9572
4.7821 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 2_565 Sn1 . C1 . 100.9(2) yes
O2 2_565 Sn1 . O1 . 104.26(13) yes
C1 . Sn1 . O1 . 98.4(2) yes
O2 2_565 Sn1 . O3 . 78.09(13) yes
C1 . Sn1 . O3 . 175.70(19) yes
O1 . Sn1 . O3 . 77.86(13) yes
O2 2_565 Sn1 . O4 . 158.25(14) yes
C1 . Sn1 . O4 . 94.9(2) yes
O1 . Sn1 . O4 . 87.87(14) yes
O3 . Sn1 . O4 . 87.15(14) yes
O2 2_565 Sn1 . O9 . 85.16(13) yes
C1 . Sn1 . O9 . 95.6(2) yes
O1 . Sn1 . O9 . 161.22(13) yes
O3 . Sn1 . O9 . 88.51(14) yes
O4 . Sn1 . O9 . 78.51(14) yes
C5 . Sn2 . O1 . 177.35(17) yes
C5 . Sn2 . O2 . 101.19(18) yes
O1 . Sn2 . O2 . 78.24(14) yes
C5 . Sn2 . O3 . 99.58(17) yes
O1 . Sn2 . O3 . 78.14(13) yes
O2 . Sn2 . O3 . 105.19(13) yes
C5 . Sn2 . O5 . 93.47(18) yes
O1 . Sn2 . O5 . 87.75(14) yes
O2 . Sn2 . O5 . 159.36(14) yes
O3 . Sn2 . O5 . 86.36(14) yes
C5 . Sn2 . O6 . 95.39(17) yes
O1 . Sn2 . O6 . 87.16(13) yes
O2 . Sn2 . O6 . 86.38(14) yes
O3 . Sn2 . O6 . 158.79(15) yes
O5 . Sn2 . O6 . 77.77(15) yes
O8 2_565 Sn3 . O3 2_565 87.30(14) yes
O8 2_565 Sn3 . C9 . 95.35(19) yes
O3 2_565 Sn3 . C9 . 98.43(18) yes
O8 2_565 Sn3 . O1 . 159.17(14) yes
O3 2_565 Sn3 . O1 . 104.55(13) yes
C9 . Sn3 . O1 . 99.67(18) yes
O8 2_565 Sn3 . O2 . 87.74(14) yes
O3 2_565 Sn3 . O2 . 77.98(13) yes
C9 . Sn3 . O2 . 175.18(17) yes
O1 . Sn3 . O2 . 78.31(13) yes
O8 2_565 Sn3 . O7 . 79.80(14) yes
O3 2_565 Sn3 . O7 . 162.66(14) yes
C9 . Sn3 . O7 . 94.29(18) yes
O1 . Sn3 . O7 . 84.74(14) yes
O2 . Sn3 . O7 . 89.89(14) yes
Sn1 . C1 . C2 . 119.3(4) yes
Sn1 . C1 . H12 . 106.7 no
C2 . C1 . H12 . 106.4 no
Sn1 . C1 . H13 . 107.4 no
C2 . C1 . H13 . 107.9 no
H12 . C1 . H13 . 108.8 no
C1 . C2 . C3 . 114.6(6) yes
C1 . C2 . H21 . 107.2 no
C3 . C2 . H21 . 107.3 no
C1 . C2 . H22 . 109.0 no
C3 . C2 . H22 . 108.8 no
H21 . C2 . H22 . 109.8 no
C2 . C3 . C4 . 115.6(6) yes
C2 . C3 . H31 . 107.6 no
C4 . C3 . H31 . 107.9 no
C2 . C3 . H32 . 108.1 no
C4 . C3 . H32 . 108.1 no
H31 . C3 . H32 . 109.4 no
C3 . C4 . H41 . 109.9 no
C3 . C4 . H42 . 109.8 no
H41 . C4 . H42 . 109.4 no
C3 . C4 . H43 . 109.4 no
H41 . C4 . H43 . 109.1 no
H42 . C4 . H43 . 109.2 no
Sn2 . C5 . C6 . 115.7(4) yes
Sn2 . C5 . H52 . 107.4 no
C6 . C5 . H52 . 107.9 no
Sn2 . C5 . H53 . 107.3 no
C6 . C5 . H53 . 107.9 no
H52 . C5 . H53 . 110.6 no
C5 . C6 . C7 . 112.8(5) yes
C5 . C6 . H61 . 108.7 no
C7 . C6 . H61 . 109.3 no
C5 . C6 . H62 . 109.1 no
C7 . C6 . H62 . 108.0 no
H61 . C6 . H62 . 108.9 no
C6 . C7 . C8 . 114.2(6) yes
C6 . C7 . H71 . 106.9 no
C8 . C7 . H71 . 108.5 no
C6 . C7 . H72 . 108.6 no
C8 . C7 . H72 . 108.2 no
H71 . C7 . H72 . 110.4 no
C7 . C8 . H81 . 109.4 no
C7 . C8 . H82 . 110.1 no
H81 . C8 . H82 . 109.5 no
C7 . C8 . H83 . 109.8 no
H81 . C8 . H83 . 108.9 no
H82 . C8 . H83 . 109.1 no
Sn3 . C9 . C10 . 114.5(4) yes
Sn3 . C9 . H92 . 107.2 no
C10 . C9 . H92 . 108.3 no
Sn3 . C9 . H93 . 108.3 no
C10 . C9 . H93 . 109.0 no
H92 . C9 . H93 . 109.4 no
C9 . C10 . C11 . 112.7(5) yes
C9 . C10 . H101 . 109.4 no
C11 . C10 . H101 . 108.8 no
C9 . C10 . H102 . 108.6 no
C11 . C10 . H102 . 108.1 no
H101 . C10 . H102 . 109.1 no
C10 . C11 . C12 . 112.4(6) yes
C10 . C11 . H111 . 107.7 no
C12 . C11 . H111 . 108.7 no
C10 . C11 . H112 . 109.0 no
C12 . C11 . H112 . 108.9 no
H111 . C11 . H112 . 110.2 no
C11 . C12 . H121 . 110.3 no
C11 . C12 . H122 . 108.6 no
H121 . C12 . H122 . 109.1 no
C11 . C12 . H123 . 109.6 no
H121 . C12 . H123 . 109.4 no
H122 . C12 . H123 . 109.7 no
C14 . C13 . O4 . 117.6(5) yes
C14 . C13 . O5 . 116.6(4) yes
O4 . C13 . O5 . 125.7(5) yes
C13 . C14 . C15 . 120.2(5) yes
C13 . C14 . C19 . 120.6(5) yes
C15 . C14 . C19 . 119.2(5) yes
C14 . C15 . C16 . 120.1(6) yes
C14 . C15 . H151 . 119.4 no
C16 . C15 . H151 . 120.5 no
C15 . C16 . C17 . 120.3(6) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 120.4(6) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.9 no
C17 . C18 . C19 . 119.9(6) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 120.4 no
C14 . C19 . C18 . 120.2(6) yes
C14 . C19 . H191 . 119.9 no
C18 . C19 . H191 . 120.0 no
C21 . C20 . O6 . 116.7(5) yes
C21 . C20 . O7 . 118.2(5) yes
O6 . C20 . O7 . 125.1(5) yes
C20 . C21 . C22 . 119.7(5) yes
C20 . C21 . C26 . 121.0(5) yes
C22 . C21 . C26 . 119.2(5) yes
C21 . C22 . C23 . 119.1(6) yes
C21 . C22 . H221 . 120.9 no
C23 . C22 . H221 . 120.0 no
C22 . C23 . C24 . 121.1(6) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.3 no
C23 . C24 . C25 . 119.4(6) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 120.2(7) yes
C24 . C25 . H251 . 120.2 no
C26 . C25 . H251 . 119.6 no
C25 . C26 . C21 . 120.8(6) yes
C25 . C26 . H261 . 119.7 no
C21 . C26 . H261 . 119.4 no
C28 . C27 . O8 . 118.2(5) yes
C28 . C27 . O9 . 116.3(5) yes
O8 . C27 . O9 . 125.5(5) yes
C27 . C28 . C29 . 120.5(5) yes
C27 . C28 . C33 . 119.8(5) yes
C29 . C28 . C33 . 119.7(5) yes
C28 . C29 . C30 . 120.4(7) yes
C28 . C29 . H291 . 119.1 no
C30 . C29 . H291 . 120.5 no
C29 . C30 . C31 . 119.7(6) yes
C29 . C30 . H301 . 119.8 no
C31 . C30 . H301 . 120.5 no
C30 . C31 . C32 . 120.1(6) yes
C30 . C31 . H311 . 120.2 no
C32 . C31 . H311 . 119.6 no
C31 . C32 . C33 . 120.2(7) yes
C31 . C32 . H321 . 120.9 no
C33 . C32 . H321 . 119.0 no
C32 . C33 . C28 . 119.9(6) yes
C32 . C33 . H331 . 120.4 no
C28 . C33 . H331 . 119.8 no
Sn1 . O1 . Sn3 . 132.72(17) yes
Sn1 . O1 . Sn2 . 100.11(14) yes
Sn3 . O1 . Sn2 . 100.24(15) yes
Sn2 . O2 . Sn3 . 99.73(15) yes
Sn2 . O2 . Sn1 2_565 132.01(16) yes
Sn3 . O2 . Sn1 2_565 100.23(14) yes
Sn1 . O3 . Sn3 2_565 100.23(14) yes
Sn1 . O3 . Sn2 . 100.29(14) yes
Sn3 2_565 O3 . Sn2 . 131.86(18) yes
Sn1 . O4 . C13 . 129.5(4) yes
Sn2 . O5 . C13 . 130.1(3) yes
Sn2 . O6 . C20 . 128.7(3) yes
Sn3 . O7 . C20 . 128.2(3) yes
Sn3 2_565 O8 . C27 . 128.6(3) yes
Sn1 . O9 . C27 . 130.9(3) yes
C35 . C34 . H341 . 108.9 no
C35 . C34 . H342 . 110.5 no
H341 . C34 . H342 . 109.2 no
C35 . C34 . H343 . 108.8 no
H341 . C34 . H343 . 110.0 no
H342 . C34 . H343 . 109.4 no
O10 2_555 C35 . C34 . 157.8(14) yes
C34 . C35 . O10 . 119.5(13) yes
O10 2_555 C35 . H351 . 91.2 no
C34 . C35 . H351 . 106.9 no
O10 . C35 . H351 . 106.9 no
O10 2_555 C35 . H352 . 77.9 no
C34 . C35 . H352 . 106.9 no
O10 . C35 . H352 . 106.9 no
H351 . C35 . H352 . 109.5 no
C35 2_555 O10 . C35 . 139.6(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 . O2 2_565 2.082(3) yes
Sn1 . C1 . 2.140(6) yes
Sn1 . O1 . 2.091(3) yes
Sn1 . O3 . 2.085(3) yes
Sn1 . O4 . 2.162(4) yes
Sn1 . O9 . 2.159(3) yes
Sn2 . C5 . 2.125(5) yes
Sn2 . O1 . 2.082(3) yes
Sn2 . O2 . 2.096(3) yes
Sn2 . O3 . 2.082(3) yes
Sn2 . O5 . 2.166(4) yes
Sn2 . O6 . 2.158(3) yes
Sn3 . O8 2_565 2.180(4) yes
Sn3 . O3 2_565 2.085(3) yes
Sn3 . C9 . 2.126(5) yes
Sn3 . O1 . 2.086(3) yes
Sn3 . O2 . 2.088(3) yes
Sn3 . O7 . 2.176(3) yes
C1 . C2 . 1.466(9) yes
C1 . H12 . 0.970 no
C1 . H13 . 0.968 no
C2 . C3 . 1.504(10) yes
C2 . H21 . 0.974 no
C2 . H22 . 0.976 no
C3 . C4 . 1.476(11) yes
C3 . H31 . 0.969 no
C3 . H32 . 0.973 no
C4 . H41 . 0.965 no
C4 . H42 . 0.959 no
C4 . H43 . 0.961 no
C5 . C6 . 1.521(8) yes
C5 . H52 . 0.969 no
C5 . H53 . 0.967 no
C6 . C7 . 1.517(9) yes
C6 . H61 . 0.986 no
C6 . H62 . 0.975 no
C7 . C8 . 1.480(12) yes
C7 . H71 . 0.971 no
C7 . H72 . 0.978 no
C8 . H81 . 0.965 no
C8 . H82 . 0.964 no
C8 . H83 . 0.964 no
C9 . C10 . 1.533(8) yes
C9 . H92 . 0.970 no
C9 . H93 . 0.962 no
C10 . C11 . 1.505(8) yes
C10 . H101 . 0.978 no
C10 . H102 . 0.970 no
C11 . C12 . 1.530(11) yes
C11 . H111 . 0.966 no
C11 . H112 . 0.970 no
C12 . H121 . 0.958 no
C12 . H122 . 0.961 no
C12 . H123 . 0.966 no
C13 . C14 . 1.485(7) yes
C13 . O4 . 1.259(6) yes
C13 . O5 . 1.268(7) yes
C14 . C15 . 1.384(8) yes
C14 . C19 . 1.388(8) yes
C15 . C16 . 1.380(9) yes
C15 . H151 . 0.929 no
C16 . C17 . 1.366(10) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.375(10) yes
C17 . H171 . 0.928 no
C18 . C19 . 1.379(9) yes
C18 . H181 . 0.929 no
C19 . H191 . 0.927 no
C20 . C21 . 1.486(7) yes
C20 . O6 . 1.266(6) yes
C20 . O7 . 1.259(6) yes
C21 . C22 . 1.402(8) yes
C21 . C26 . 1.368(8) yes
C22 . C23 . 1.388(9) yes
C22 . H221 . 0.935 no
C23 . C24 . 1.364(11) yes
C23 . H231 . 0.927 no
C24 . C25 . 1.382(11) yes
C24 . H241 . 0.934 no
C25 . C26 . 1.379(9) yes
C25 . H251 . 0.929 no
C26 . H261 . 0.922 no
C27 . C28 . 1.485(7) yes
C27 . O8 . 1.265(7) yes
C27 . O9 . 1.269(7) yes
C28 . C29 . 1.391(9) yes
C28 . C33 . 1.383(9) yes
C29 . C30 . 1.386(9) yes
C29 . H291 . 0.926 no
C30 . C31 . 1.395(11) yes
C30 . H301 . 0.934 no
C31 . C32 . 1.370(10) yes
C31 . H311 . 0.927 no
C32 . C33 . 1.404(8) yes
C32 . H321 . 0.933 no
C33 . H331 . 0.936 no
C34 . C35 . 1.39(2) yes
C34 . H341 . 0.956 no
C34 . H342 . 0.960 no
C34 . H343 . 0.966 no
C35 . O10 2_555 1.581(19) yes
C35 . O10 . 1.273(18) yes
C35 . H351 . 0.960 no
C35 . H352 . 0.960 no
