#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/76/4077692.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_4077692
loop_
_publ_author_name
'Eychenne-Baron, Christophe'
'Ribot, François'
'Steunou, Nathalie'
'Sanchez, Clément'
'Fayon, Franck'
'Biesemans, Monique'
'Martins, José C.'
'Willem, Rudolph'
_publ_contact_author
;
Fran ois RIBOT
Laboratoire de Chimie de la Mati re CondensŽe, UMR CNRS 7574
UniversitŽ Pierre et Marie Curie - tour 54, 5 me Žtage
4, place Jussieu - 75252 PARIS cedex 05 - FRANCE
;
_publ_section_title
;
 Reaction of Butyltin Hydroxide Oxide withp-Toluenesulfonic Acid:
 Synthesis, X-ray Crystal Analysis, and Multinuclear NMR Characterization
 of {(BuSn)12O14(OH)6}(4-CH3C6H4SO3)2
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1940
_journal_paper_doi               10.1021/om990877a
_journal_volume                  19
_journal_year                    2000
_chemical_compound_source        ?
_chemical_formula_moiety         'C33 H68 Sn6 O14 S1'
_chemical_formula_sum            'C33 H68 O14 S Sn6'
_chemical_formula_weight         1433.35
_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   Difmap_and_Geometric
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             99-10-06
_audit_creation_method           CRYSTALS
_cell_angle_alpha                114.003
_cell_angle_beta                 96.616
_cell_angle_gamma                104.237
_cell_formula_units_Z            2
_cell_length_a                   12.722
_cell_length_b                   14.070
_cell_length_c                   16.014
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      13.9
_cell_volume                     2462.034
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8984
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        8.64
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.10
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.93
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       34.0
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   2.1619
_refine_ls_hydrogen_treatment
;refU 
 Some H atoms were placed from Fourier difference map. The other were placed geometrically before the last refinement cycle. Only two isotropic thermal parameters were considered for H atoms : one for the mu2-OH and one for the hydrogen atoms bound to a carbon.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5927
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         0.133797
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0340
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_observed          5927
_reflns_number_total             8645
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om990877a.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difmap' changed to 'difmap'
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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2462.10
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C33 H68 Sn6 O14 S1 '
_cod_database_code               4077692
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
SN1 -0.05482(5) -0.13229(4) -0.22130(4) 0.0435 1.0000 Uani
SN2 0.01195(5) -0.24580(4) -0.09365(4) 0.0428 1.0000 Uani
SN3 0.01743(5) -0.12713(4) 0.12502(4) 0.0431 1.0000 Uani
SN4 -0.25464(4) 0.00057(4) -0.09478(4) 0.0436 1.0000 Uani
SN5 -0.21040(5) 0.00608(4) 0.11373(4) 0.0429 1.0000 Uani
SN6 -0.23711(5) -0.22038(4) -0.07643(4) 0.0432 1.0000 Uani
O1 0.0143(6) -0.3890(5) 0.0218(5) 0.0661 1.0000 Uani
O45 -0.3152(4) 0.0442(5) 0.0283(4) 0.0494 1.0000 Uani
O46 -0.3390(5) -0.1714(4) -0.1542(4) 0.0508 1.0000 Uani
O56 -0.2972(6) -0.1648(4) 0.0481(4) 0.0489 1.0000 Uani
O125 0.0817(4) -0.1544(4) -0.1569(4) 0.0442 1.0000 Uani
O126 -0.1268(4) -0.2313(4) -0.1664(4) 0.0438 1.0000 Uani
O134 -0.1431(4) -0.0267(4) -0.1836(4) 0.0453 1.0000 Uani
O135 0.0688(4) 0.0204(4) -0.1719(4) 0.0450 1.0000 Uani
O234 -0.1214(4) 0.1520(4) -0.0337(4) 0.0435 1.0000 Uani
O236 -0.0931(4) -0.2275(4) -0.0009(3) 0.0417 1.0000 Uani
O45X -0.2998(5) 0.2621(5) 0.0715(6) 0.0755 1.0000 Uani
O456 -0.1645(4) -0.0512(4) -0.0139(3) 0.0403 1.0000 Uani
O46X -0.4513(6) 0.2641(6) 0.1464(6) 0.0810 1.0000 Uani
O56X -0.4774(5) 0.2517(5) -0.0115(5) 0.0760 1.0000 Uani
C10 -0.083(1) -0.2198(9) -0.3707(6) 0.0688 1.0000 Uani
C11 -0.191(2) -0.269(4) -0.420(1) 0.1899 1.0000 Uani
C12 -0.289(3) -0.284(3) -0.405(1) 0.1713 1.0000 Uani
C13 -0.360(5) -0.321(9) -0.452(3) 0.4785 1.0000 Uani
C20 0.0180(8) -0.4037(7) -0.1766(6) 0.0578 1.0000 Uani
C21 0.001(1) -0.4346(8) -0.2793(7) 0.0788 1.0000 Uani
C22 -0.011(1) -0.555(1) -0.338(1) 0.1083 1.0000 Uani
C23 -0.016(3) -0.589(2) -0.432(2) 0.1973 1.0000 Uani
C30 0.0308(9) -0.1912(8) 0.2239(6) 0.0601 1.0000 Uani
C31 0.073(1) -0.0984(9) 0.3261(7) 0.0760 1.0000 Uani
C32 0.089(1) -0.143(1) 0.3959(8) 0.0984 1.0000 Uani
C33 0.144(2) -0.050(2) 0.495(1) 0.1456 1.0000 Uani
C40 -0.3726(8) 0.0366(9) -0.1721(7) 0.0646 1.0000 Uani
C41 -0.345(2) 0.093(3) -0.215(3) 0.1511 1.0000 Uani
C42 -0.429(2) 0.114(6) -0.274(5) 0.1976 1.0000 Uani
C43 -0.450(4) 0.078(7) -0.352(6) 0.3641 1.0000 Uani
C50 -0.2796(8) 0.0549(8) 0.2339(7) 0.0597 1.0000 Uani
C51 -0.279(1) 0.173(1) 0.2749(9) 0.0946 1.0000 Uani
C52 -0.323(1) 0.213(1) 0.360(1) 0.1161 1.0000 Uani
C53 -0.326(2) 0.327(2) 0.390(1) 0.1614 1.0000 Uani
C60 -0.3330(8) -0.3895(7) -0.1344(8) 0.0623 1.0000 Uani
C61 -0.341(2) -0.458(1) -0.230(1) 0.1462 1.0000 Uani
C62 -0.393(2) -0.577(1) -0.271(2) 0.1617 1.0000 Uani
C63 -0.390(7) -0.640(3) -0.353(3) 0.4552 1.0000 Uani
C70 -0.3578(7) 0.4357(7) 0.1290(7) 0.0554 1.0000 Uani
C73 -0.2999(9) 0.6638(8) 0.2106(9) 0.0735 1.0000 Uani
C74 -0.271(1) 0.789(1) 0.256(1) 0.1048 1.0000 Uani
C1A -0.0852(8) -0.4565(8) 0.0297(8) 0.0722 1.0000 Uani
C1B 0.1076(9) -0.4229(8) 0.0371(8) 0.0745 1.0000 Uani
C71A -0.3745(9) 0.4878(9) 0.0770(8) 0.0761 1.0000 Uani
C71B -0.310(1) 0.498(1) 0.2234(9) 0.0896 1.0000 Uani
C72A -0.346(1) 0.601(1) 0.1174(9) 0.0828 1.0000 Uani
C72B -0.281(1) 0.610(1) 0.2630(9) 0.0999 1.0000 Uani
S1 -0.4002(2) 0.2913(2) 0.0789(2) 0.0649 1.0000 Uani
H45 -0.3173 0.1117 0.0520 0.10(4) 1.0000 Uiso
H56 -0.3446 -0.1771 0.0345 0.10(5) 1.0000 Uiso
H101 -0.0473 -0.1657 -0.3941 0.190(9) 1.0000 Uiso
H102 -0.0424 -0.2760 -0.3848 0.190(9) 1.0000 Uiso
H111 -0.1932 -0.2550 -0.4767 0.190(9) 1.0000 Uiso
H112 -0.1977 -0.3530 -0.4460 0.190(9) 1.0000 Uiso
H121 -0.2967 -0.2103 -0.3781 0.190(9) 1.0000 Uiso
H122 -0.2829 -0.3098 -0.3546 0.190(9) 1.0000 Uiso
H131 -0.4305 -0.3340 -0.4208 0.190(9) 1.0000 Uiso
H132 -0.3827 -0.3180 -0.5062 0.190(9) 1.0000 Uiso
H133 -0.3689 -0.4175 -0.4828 0.190(9) 1.0000 Uiso
H201 -0.0427 -0.4565 -0.1723 0.190(9) 1.0000 Uiso
H202 0.0676 -0.4069 -0.1486 0.190(9) 1.0000 Uiso
H211 0.0668 -0.3873 -0.2905 0.190(9) 1.0000 Uiso
H212 -0.0683 -0.4208 -0.3028 0.190(9) 1.0000 Uiso
H221 0.0560 -0.5701 -0.3094 0.190(9) 1.0000 Uiso
H222 -0.0800 -0.6024 -0.3306 0.190(9) 1.0000 Uiso
H231 -0.0234 -0.6680 -0.4678 0.190(9) 1.0000 Uiso
H232 0.0534 -0.5434 -0.4416 0.190(9) 1.0000 Uiso
H233 -0.0826 -0.5757 -0.4628 0.190(9) 1.0000 Uiso
H301 -0.0415 -0.2552 0.2058 0.190(9) 1.0000 Uiso
H302 0.0802 -0.2288 0.2075 0.190(9) 1.0000 Uiso
H311 0.0139 -0.0706 0.3305 0.190(9) 1.0000 Uiso
H312 0.1402 -0.0514 0.3300 0.190(9) 1.0000 Uiso
H321 0.0152 -0.1905 0.3962 0.190(9) 1.0000 Uiso
H322 0.1385 -0.1917 0.3778 0.190(9) 1.0000 Uiso
H331 0.1568 -0.0755 0.5434 0.190(9) 1.0000 Uiso
H332 0.0958 0.0001 0.5146 0.190(9) 1.0000 Uiso
H333 0.2192 -0.0012 0.4962 0.190(9) 1.0000 Uiso
H401 -0.4147 0.0753 -0.1271 0.190(9) 1.0000 Uiso
H402 -0.4268 -0.0358 -0.2218 0.190(9) 1.0000 Uiso
H411 -0.3145 0.0496 -0.2687 0.190(9) 1.0000 Uiso
H412 -0.2770 0.1608 -0.1684 0.190(9) 1.0000 Uiso
H421 -0.4943 0.1106 -0.2449 0.190(9) 1.0000 Uiso
H422 -0.3908 0.2017 -0.2501 0.190(9) 1.0000 Uiso
H431 -0.5087 0.1113 -0.3692 0.190(9) 1.0000 Uiso
H432 -0.4925 -0.0014 -0.3718 0.190(9) 1.0000 Uiso
H433 -0.3891 0.0897 -0.3771 0.190(9) 1.0000 Uiso
H501 -0.3277 0.0219 0.2351 0.190(9) 1.0000 Uiso
H502 -0.2275 0.0526 0.2820 0.190(9) 1.0000 Uiso
H511 -0.3260 0.1835 0.2245 0.190(9) 1.0000 Uiso
H512 -0.2003 0.2241 0.2904 0.190(9) 1.0000 Uiso
H521 -0.4014 0.1621 0.3476 0.190(9) 1.0000 Uiso
H522 -0.2746 0.2103 0.4136 0.190(9) 1.0000 Uiso
H531 -0.3544 0.3550 0.4469 0.190(9) 1.0000 Uiso
H532 -0.3741 0.3304 0.3365 0.190(9) 1.0000 Uiso
H533 -0.2473 0.3786 0.4025 0.190(9) 1.0000 Uiso
H601 -0.3654 -0.3878 -0.0993 0.190(9) 1.0000 Uiso
H602 -0.2831 -0.4390 -0.1346 0.190(9) 1.0000 Uiso
H611 -0.3840 -0.4337 -0.2718 0.190(9) 1.0000 Uiso
H612 -0.2627 -0.4461 -0.2424 0.190(9) 1.0000 Uiso
H621 -0.4765 -0.5927 -0.2680 0.190(9) 1.0000 Uiso
H622 -0.3600 -0.6009 -0.2213 0.190(9) 1.0000 Uiso
H631 -0.4217 -0.7165 -0.3707 0.190(9) 1.0000 Uiso
H632 -0.4195 -0.6149 -0.3962 0.190(9) 1.0000 Uiso
H633 -0.3029 -0.6231 -0.3496 0.190(9) 1.0000 Uiso
H71A -0.4053 0.4520 0.0183 0.190(9) 1.0000 Uiso
H71B -0.2903 0.4608 0.2520 0.190(9) 1.0000 Uiso
H72A -0.3581 0.6307 0.0695 0.190(9) 1.0000 Uiso
H72B -0.2534 0.6472 0.3204 0.190(9) 1.0000 Uiso
H741 -0.2423 0.8047 0.3138 0.190(9) 1.0000 Uiso
H742 -0.3488 0.8107 0.2512 0.190(9) 1.0000 Uiso
H743 -0.2125 0.8098 0.2338 0.190(9) 1.0000 Uiso
H1A1 -0.0594 -0.4412 0.1045 0.190(9) 1.0000 Uiso
H1A2 -0.1458 -0.4373 0.0137 0.190(9) 1.0000 Uiso
H1B1 0.1097 -0.4192 0.0945 0.190(9) 1.0000 Uiso
H1B2 0.1710 -0.3745 0.0352 0.190(9) 1.0000 Uiso
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  ' -0.8730 1.4240 19.1889 5.8303 19.1005 0.5031 4.4585 26.8909 2.4663
83.9571 4.7821 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'S   ' 0.1100 0.1240 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
SN2 . SN1 SN3 2_555 119.81(2) no
SN2 . SN1 SN5 2_555 72.43(2) no
SN3 2_555 SN1 SN5 2_555 72.64(2) no
SN2 . SN1 O125 . 38.2(1) no
SN3 2_555 SN1 O125 . 107.0(1) no
SN5 2_555 SN1 O125 . 38.5(1) no
SN2 . SN1 O126 . 39.5(1) no
SN3 2_555 SN1 O126 . 122.5(1) no
SN5 2_555 SN1 O126 . 110.4(1) no
O125 . SN1 O126 . 77.6(2) no
SN2 . SN1 O134 . 122.4(1) no
SN3 2_555 SN1 O134 . 39.7(1) no
SN5 2_555 SN1 O134 . 110.7(1) no
O125 . SN1 O134 . 136.7(2) no
O126 . SN1 O134 . 98.1(2) no
SN2 . SN1 O135 . 107.5(1) no
SN3 2_555 SN1 O135 . 38.0(1) no
SN5 2_555 SN1 O135 . 39.1(1) no
O125 . SN1 O135 . 77.5(2) no
O126 . SN1 O135 . 137.2(2) no
SN2 . SN1 C10 . 118.9(3) no
SN3 2_555 SN1 C10 . 119.4(3) no
SN5 2_555 SN1 C10 . 113.1(3) no
O125 . SN1 C10 . 109.5(3) no
O126 . SN1 C10 . 111.6(3) no
O134 . SN1 O135 . 77.6(2) no
O134 . SN1 C10 . 112.0(3) no
O135 . SN1 C10 . 109.4(3) no
SN1 . SN2 SN3 . 117.57(2) no
SN1 . SN2 O125 . 38.8(1) no
SN3 . SN2 O125 . 119.6(1) no
SN1 . SN2 O126 . 37.9(1) no
SN3 . SN2 O126 . 106.6(1) no
O125 . SN2 O126 . 76.6(2) no
SN1 . SN2 O234 2_555 119.6(1) no
SN3 . SN2 O234 2_555 39.2(1) no
O125 . SN2 O234 2_555 96.0(2) no
O126 . SN2 O234 2_555 135.0(2) no
SN1 . SN2 O236 . 105.8(1) no
SN3 . SN2 O236 . 38.4(1) no
O125 . SN2 O236 . 134.1(2) no
O126 . SN2 O236 . 77.1(2) no
O234 2_555 SN2 O236 . 77.4(2) no
SN1 . SN2 C20 . 111.6(3) no
SN3 . SN2 C20 . 129.9(3) no
O125 . SN2 C20 . 104.3(3) no
O126 . SN2 C20 . 105.9(3) no
O234 2_555 SN2 C20 . 118.8(3) no
O236 . SN2 C20 . 118.8(3) no
SN1 2_555 SN3 SN2 . 118.02(2) no
SN1 2_555 SN3 O134 2_555 37.9(1) no
SN2 . SN3 O134 2_555 106.8(1) no
SN1 2_555 SN3 O135 2_555 39.5(1) no
SN2 . SN3 O135 2_555 120.4(1) no
O134 2_555 SN3 O135 2_555 77.2(2) no
SN1 2_555 SN3 O234 2_555 105.9(1) no
SN2 . SN3 O234 2_555 38.2(1) no
O134 2_555 SN3 O234 2_555 77.2(2) no
O135 2_555 SN3 O234 2_555 135.0(2) no
SN1 2_555 SN3 O236 . 120.2(1) no
SN2 . SN3 O236 . 39.9(1) no
O134 2_555 SN3 O236 . 135.9(2) no
O135 2_555 SN3 O236 . 95.9(2) no
O234 2_555 SN3 O236 . 78.1(2) no
SN1 2_555 SN3 C30 . 113.4(3) no
SN2 . SN3 C30 . 127.4(3) no
O134 2_555 SN3 C30 . 106.8(3) no
O135 2_555 SN3 C30 . 105.7(3) no
O234 2_555 SN3 C30 . 116.9(3) no
O236 . SN3 C30 . 116.9(3) no
SN5 . SN4 SN6 . 60.12(2) no
SN5 . SN4 O45 . 38.9(1) no
SN6 . SN4 O45 . 87.8(2) no
SN5 . SN4 O46 . 88.6(1) no
SN6 . SN4 O46 . 38.9(1) no
O45 . SN4 O46 . 96.3(2) no
SN5 . SN4 O134 . 123.5(1) no
SN6 . SN4 O134 . 86.4(1) no
O45 . SN4 O134 . 160.4(2) no
O46 . SN4 O134 . 90.9(2) no
SN5 . SN4 O234 . 86.6(1) no
SN6 . SN4 O234 . 123.6(1) no
O45 . SN4 O234 . 92.2(2) no
O46 . SN4 O234 . 159.7(2) no
O134 . SN4 O234 . 75.6(2) no
SN5 . SN4 O456 . 37.9(1) no
SN6 . SN4 O456 . 37.4(1) no
O45 . SN4 O456 . 76.5(2) no
O46 . SN4 O456 . 76.1(2) no
O134 . SN4 O456 . 87.6(2) no
SN5 . SN4 C40 . 135.5(3) no
SN6 . SN4 C40 . 135.6(3) no
O45 . SN4 C40 . 96.6(3) no
O46 . SN4 C40 . 96.8(3) no
O134 . SN4 C40 . 100.6(3) no
O234 . SN4 O456 . 88.1(2) no
O234 . SN4 C40 . 100.4(3) no
O456 . SN4 C40 . 169.3(3) no
SN1 2_555 SN5 SN4 . 109.54(2) no
SN1 2_555 SN5 SN6 . 109.32(2) no
SN4 . SN5 SN6 . 60.08(2) no
SN1 2_555 SN5 O45 . 129.0(1) no
SN4 . SN5 O45 . 38.9(1) no
SN6 . SN5 O45 . 87.7(2) no
SN1 2_555 SN5 O56 . 127.9(2) no
SN4 . SN5 O56 . 88.6(2) no
SN6 . SN5 O56 . 39.3(2) no
O45 . SN5 O56 . 96.0(2) no
SN1 2_555 SN5 O125 2_555 37.9(1) no
SN4 . SN5 O125 2_555 86.2(1) no
SN6 . SN5 O125 2_555 123.0(1) no
O45 . SN5 O125 2_555 92.2(2) no
O56 . SN5 O125 2_555 159.7(2) no
SN1 2_555 SN5 O135 2_555 38.7(1) no
SN4 . SN5 O135 2_555 123.5(1) no
SN6 . SN5 O135 2_555 85.6(1) no
O45 . SN5 O135 2_555 160.7(2) no
O56 . SN5 O135 2_555 90.2(2) no
SN1 2_555 SN5 O456 . 88.7(1) no
SN4 . SN5 O456 . 38.0(1) no
SN6 . SN5 O456 . 37.3(1) no
O45 . SN5 O456 . 76.6(2) no
O56 . SN5 O456 . 76.4(2) no
SN1 2_555 SN5 C50 . 98.8(3) no
SN4 . SN5 C50 . 136.9(3) no
SN6 . SN5 C50 . 138.5(3) no
O45 . SN5 C50 . 98.0(3) no
O56 . SN5 C50 . 99.2(3) no
O125 2_555 SN5 O135 2_555 76.5(2) no
O125 2_555 SN5 O456 . 87.5(2) no
O135 2_555 SN5 O456 . 87.2(2) no
O125 2_555 SN5 C50 . 98.0(3) no
O135 2_555 SN5 C50 . 99.0(3) no
O456 . SN5 C50 . 172.5(3) no
SN4 . SN6 SN5 . 59.80(2) no
SN4 . SN6 O46 . 39.1(1) no
SN5 . SN6 O46 . 88.5(1) no
SN4 . SN6 O56 . 88.1(1) no
SN5 . SN6 O56 . 38.9(2) no
O46 . SN6 O56 . 97.0(2) no
SN4 . SN6 O126 . 87.0(1) no
SN5 . SN6 O126 . 123.7(1) no
O46 . SN6 O126 . 91.3(2) no
O56 . SN6 O126 . 159.9(2) no
SN4 . SN6 O236 . 124.2(1) no
SN5 . SN6 O236 . 86.5(1) no
O46 . SN6 O236 . 160.8(2) no
O56 . SN6 O236 . 90.7(2) no
O126 . SN6 O236 . 76.1(2) no
SN4 . SN6 O456 . 37.7(1) no
SN5 . SN6 O456 . 37.6(1) no
O46 . SN6 O456 . 76.7(2) no
O56 . SN6 O456 . 76.3(2) no
O126 . SN6 O456 . 88.0(2) no
SN4 . SN6 C60 . 138.2(3) no
SN5 . SN6 C60 . 136.1(3) no
O46 . SN6 C60 . 99.1(3) no
O56 . SN6 C60 . 97.2(3) no
O126 . SN6 C60 . 99.4(3) no
O236 . SN6 O456 . 88.1(2) no
O236 . SN6 C60 . 97.4(3) no
O456 . SN6 C60 . 171.6(3) no
C1A . O1 C1B . 111.7(7) no
SN4 . O45 SN5 . 102.2(2) no
SN4 . O45 H45 . 112.9(4) no
SN5 . O45 H45 . 117.0(4) no
SN4 . O46 SN6 . 102.0(2) no
SN5 . O56 SN6 . 101.9(2) no
SN5 . O56 H56 . 115.3(6) no
SN6 . O56 H56 . 104.5(6) no
SN1 . O125 SN2 . 103.1(2) no
SN1 . O125 SN5 2_555 103.6(2) no
SN2 . O125 SN5 2_555 136.0(3) no
SN1 . O126 SN2 . 102.6(2) no
SN1 . O126 SN6 . 133.5(3) no
SN2 . O126 SN6 . 103.4(2) no
SN1 . O134 SN3 2_555 102.4(2) no
SN1 . O134 SN4 . 134.1(3) no
SN3 2_555 O134 SN4 . 103.1(2) no
SN1 . O135 SN3 2_555 102.5(2) no
SN1 . O135 SN5 2_555 102.2(2) no
SN3 2_555 O135 SN5 2_555 136.2(3) no
SN2 2_555 O234 SN3 2_555 102.6(2) no
SN2 2_555 O234 SN4 . 135.0(3) no
SN3 2_555 O234 SN4 . 104.0(2) no
SN2 . O236 SN3 . 101.7(2) no
SN2 . O236 SN6 . 103.3(2) no
SN3 . O236 SN6 . 135.0(2) no
SN4 . O456 SN5 . 104.1(2) no
SN4 . O456 SN6 . 104.9(2) no
SN5 . O456 SN6 . 105.1(2) no
SN1 . C10 C11 . 116.2(11) no
SN1 . C10 H101 . 107.9(7) no
C11 . C10 H101 . 107.2(23) no
SN1 . C10 H102 . 107.9(7) no
C11 . C10 H102 . 109.9(21) no
H101 . C10 H102 . 107.5(10) no
C10 . C11 C12 . 139.7(20) no
C10 . C11 H111 . 104.5(31) no
C12 . C11 H111 . 107.1(29) no
C10 . C11 H112 . 101.8(28) no
C12 . C11 H112 . 93.8(39) no
H111 . C11 H112 . 104.7(21) no
C11 . C12 C13 . 127.5(47) no
C11 . C12 H121 . 104.8(36) no
C13 . C12 H121 . 97.4(86) no
C11 . C12 H122 . 102.2(39) no
C13 . C12 H122 . 114.4(78) no
H121 . C12 H122 . 109.3(21) no
C12 . C13 H131 . 112.0(52) no
C12 . C13 H132 . 130.9(118) no
H131 . C13 H132 . 109.4(62) no
C12 . C13 H133 . 104.4(99) no
H131 . C13 H133 . 90.5(79) no
H132 . C13 H133 . 100.5(53) no
SN2 . C20 C21 . 114.2(6) no
SN2 . C20 H201 . 108.4(6) no
C21 . C20 H201 . 105.1(9) no
SN2 . C20 H202 . 103.6(7) no
C21 . C20 H202 . 122.8(10) no
H201 . C20 H202 . 101.5(9) no
C20 . C21 C22 . 112.1(10) no
C20 . C21 H211 . 109.9(10) no
C22 . C21 H211 . 108.6(11) no
C20 . C21 H212 . 110.4(9) no
C22 . C21 H212 . 108.5(11) no
H211 . C21 H212 . 107.2(10) no
C21 . C22 C23 . 116.7(15) no
C21 . C22 H221 . 108.1(13) no
C23 . C22 H221 . 107.5(17) no
C21 . C22 H222 . 108.9(12) no
C23 . C22 H222 . 109.0(18) no
H221 . C22 H222 . 106.2(14) no
C22 . C23 H231 . 114.4(22) no
C22 . C23 H232 . 111.0(22) no
H231 . C23 H232 . 108.4(22) no
C22 . C23 H233 . 109.6(21) no
H231 . C23 H233 . 107.5(24) no
H232 . C23 H233 . 105.6(22) no
SN3 . C30 C31 . 111.4(6) no
SN3 . C30 H301 . 108.0(6) no
C31 . C30 H301 . 119.6(9) no
SN3 . C30 H302 . 103.9(6) no
C31 . C30 H302 . 112.0(9) no
H301 . C30 H302 . 100.5(8) no
C30 . C31 C32 . 111.5(9) no
C30 . C31 H311 . 100.3(10) no
C32 . C31 H311 . 112.1(11) no
C30 . C31 H312 . 107.3(9) no
C32 . C31 H312 . 109.4(11) no
H311 . C31 H312 . 115.9(11) no
C31 . C32 C33 . 110.9(12) no
C31 . C32 H321 . 110.7(13) no
C33 . C32 H321 . 108.9(14) no
C31 . C32 H322 . 110.3(12) no
C33 . C32 H322 . 109.0(14) no
H321 . C32 H322 . 106.9(12) no
C32 . C33 H331 . 113.4(17) no
C32 . C33 H332 . 110.0(15) no
H331 . C33 H332 . 109.0(17) no
C32 . C33 H333 . 109.7(15) no
H331 . C33 H333 . 108.3(17) no
H332 . C33 H333 . 106.1(19) no
SN4 . C40 C41 . 122.6(10) no
SN4 . C40 H401 . 107.1(7) no
C41 . C40 H401 . 106.0(19) no
SN4 . C40 H402 . 107.1(7) no
C41 . C40 H402 . 105.1(20) no
H401 . C40 H402 . 108.3(9) no
C40 . C41 C42 . 122.4(17) no
C40 . C41 H411 . 107.7(29) no
C42 . C41 H411 . 96.4(33) no
C40 . C41 H412 . 105.6(21) no
C42 . C41 H412 . 116.8(35) no
H411 . C41 H412 . 106.0(15) no
C41 . C42 C43 . 126.1(80) no
C41 . C42 H421 . 104.8(27) no
C43 . C42 H421 . 115.1(50) no
C41 . C42 H422 . 100.6(36) no
C43 . C42 H422 . 104.3(44) no
H421 . C42 H422 . 102.5(63) no
C42 . C43 H431 . 106.0(105) no
C42 . C43 H432 . 102.4(54) no
H431 . C43 H432 . 106.0(50) no
C42 . C43 H433 . 113.7(62) no
H431 . C43 H433 . 112.6(46) no
H432 . C43 H433 . 115.2(102) no
SN5 . C50 C51 . 114.5(7) no
SN5 . C50 H501 . 121.4(9) no
C51 . C50 H501 . 110.0(10) no
SN5 . C50 H502 . 103.9(6) no
C51 . C50 H502 . 104.9(9) no
H501 . C50 H502 . 99.2(11) no
C50 . C51 C52 . 117.1(11) no
C50 . C51 H511 . 109.1(11) no
C52 . C51 H511 . 107.1(12) no
C50 . C51 H512 . 109.4(11) no
C52 . C51 H512 . 107.4(12) no
H511 . C51 H512 . 106.1(11) no
C51 . C52 C53 . 111.9(14) no
C51 . C52 H521 . 109.3(13) no
C53 . C52 H521 . 109.0(16) no
C51 . C52 H522 . 109.7(13) no
C53 . C52 H522 . 109.7(15) no
H521 . C52 H522 . 107.1(14) no
C52 . C53 H531 . 112.8(19) no
C52 . C53 H532 . 110.1(17) no
H531 . C53 H532 . 108.7(20) no
C52 . C53 H533 . 109.6(18) no
H531 . C53 H533 . 108.6(18) no
H532 . C53 H533 . 106.8(20) no
SN6 . C60 C61 . 118.5(9) no
SN6 . C60 H601 . 100.3(8) no
C61 . C60 H601 . 137.9(12) no
SN6 . C60 H602 . 112.4(6) no
C61 . C60 H602 . 73.3(13) no
H601 . C60 H602 . 107.9(12) no
C60 . C61 C62 . 122.0(17) no
C60 . C61 H611 . 109.0(19) no
C62 . C61 H611 . 105.2(18) no
C60 . C61 H612 . 109.5(16) no
C62 . C61 H612 . 105.5(20) no
H611 . C61 H612 . 104.3(16) no
C61 . C62 C63 . 122.0(33) no
C61 . C62 H621 . 107.5(21) no
C63 . C62 H621 . 108.0(40) no
C61 . C62 H622 . 105.4(18) no
C63 . C62 H622 . 110.7(41) no
H621 . C62 H622 . 101.4(21) no
C62 . C63 H631 . 113.8(52) no
C62 . C63 H632 . 107.9(57) no
H631 . C63 H632 . 115.9(56) no
C62 . C63 H633 . 103.3(45) no
H631 . C63 H633 . 107.9(68) no
H632 . C63 H633 . 107.0(53) no
C71A . C70 C71B . 118.2(10) no
C71A . C70 S1 . 121.5(8) no
C71B . C70 S1 . 120.3(8) no
C74 . C73 C72A . 121.5(12) no
C74 . C73 C72B . 121.3(12) no
C72A . C73 C72B . 117.2(10) no
C73 . C74 H741 . 99.7(12) no
C73 . C74 H742 . 109.6(11) no
H741 . C74 H742 . 111.1(14) no
C73 . C74 H743 . 102.4(11) no
H741 . C74 H743 . 105.0(15) no
H742 . C74 H743 . 125.8(15) no
O1 . C1A C1B 2_545 110.4(8) no
O1 . C1A H1A1 . 100.6(8) no
C1B 2_545 C1A H1A1 . 110.2(9) no
O1 . C1A H1A2 . 110.0(9) no
C1B 2_545 C1A H1A2 . 107.9(10) no
H1A1 . C1A H1A2 . 117.6(10) no
O1 . C1B C1A 2_545 111.4(8) no
O1 . C1B H1B1 . 102.1(9) no
C1A 2_545 C1B H1B1 . 106.0(9) no
O1 . C1B H1B2 . 108.9(9) no
C1A 2_545 C1B H1B2 . 114.7(10) no
H1B1 . C1B H1B2 . 113.0(11) no
C70 . C71A C72A . 121.4(11) no
C70 . C71A H71A . 121.0(11) no
C72A . C71A H71A . 117.5(12) no
C70 . C71B C72B . 120.3(11) no
C70 . C71B H71B . 114.1(12) no
C72B . C71B H71B . 124.8(13) no
C73 . C72A C71A . 121.1(11) no
C73 . C72A H72A . 125.3(12) no
C71A . C72A H72A . 113.5(12) no
C73 . C72B C71B . 121.8(12) no
C73 . C72B H72B . 118.4(14) no
C71B . C72B H72B . 119.8(14) no
O45X . S1 O46X . 111.1(5) no
O45X . S1 O56X . 113.9(5) no
O46X . S1 O56X . 114.0(4) no
O45X . S1 C70 . 106.1(4) no
O46X . S1 C70 . 104.9(5) no
O56X . S1 C70 . 105.9(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
SN1 SN2 . 3.2208(8) yes
SN1 SN3 2_555 3.2132(8) yes
SN1 SN5 2_555 3.2757(8) yes
SN1 O125 . 2.071(5) yes
SN1 O126 . 2.026(5) yes
SN1 O134 . 2.020(5) yes
SN1 O135 . 2.094(5) yes
SN1 C10 . 2.135(9) yes
SN2 SN3 . 3.1915(8) yes
SN2 O125 . 2.043(5) yes
SN2 O126 . 2.100(5) yes
SN2 O234 2_555 2.023(5) yes
SN2 O236 . 2.091(5) yes
SN2 C20 . 2.100(8) yes
SN3 O134 2_555 2.102(5) yes
SN3 O135 2_555 2.026(5) yes
SN3 O234 2_555 2.065(5) yes
SN3 O236 . 2.023(5) yes
SN3 C30 . 2.127(8) yes
SN4 SN5 . 3.2875(8) yes
SN4 SN6 . 3.2969(8) yes
SN4 O45 . 2.111(5) yes
SN4 O46 . 2.127(5) yes
SN4 O134 . 2.115(5) yes
SN4 O234 . 2.126(5) yes
SN4 O456 . 2.087(5) yes
SN4 C40 . 2.122(9) yes
SN5 SN6 . 3.2980(8) yes
SN5 O45 . 2.113(5) yes
SN5 O56 . 2.116(6) yes
SN5 O125 2_555 2.097(5) yes
SN5 O135 2_555 2.116(5) yes
SN5 O456 . 2.082(5) yes
SN5 C50 . 2.136(8) yes
SN6 O46 . 2.116(5) yes
SN6 O56 . 2.132(5) yes
SN6 O126 . 2.113(5) yes
SN6 O236 . 2.123(5) yes
SN6 O456 . 2.071(5) yes
SN6 C60 . 2.127(8) yes
O1 C1A . 1.44(1) yes
O1 C1B . 1.42(1) yes
O45 H45 . 0.876(6) no
O56 H56 . 0.574(8) no
O45X S1 . 1.437(7) yes
O46X S1 . 1.454(8) yes
O56X S1 . 1.455(8) yes
C10 C11 . 1.35(3) yes
C10 H101 . 1.01(1) no
C10 H102 . 1.01(1) no
C11 C12 . 1.28(3) yes
C11 H111 . 1.01(4) no
C11 H112 . 1.05(5) no
C12 C13 . 0.97(5) yes
C12 H121 . 0.99(4) no
C12 H122 . 1.02(3) no
C13 H131 . 1.09(7) no
C13 H132 . 0.91(8) no
C13 H133 . 1.2(1) no
C20 C21 . 1.49(1) yes
C20 H201 . 0.961(9) no
C20 H202 . 0.75(1) no
C21 C22 . 1.52(2) yes
C21 H211 . 1.02(1) no
C21 H212 . 1.01(1) no
C22 C23 . 1.37(2) yes
C22 H221 . 1.03(2) no
C22 H222 . 1.01(2) no
C23 H231 . 0.99(2) no
C23 H232 . 1.02(3) no
C23 H233 . 1.03(3) no
C30 C31 . 1.54(1) yes
C30 H301 . 1.03(1) no
C30 H302 . 0.91(1) no
C31 C32 . 1.51(1) yes
C31 H311 . 0.92(1) no
C31 H312 . 0.92(1) no
C32 C33 . 1.53(2) yes
C32 H321 . 1.01(2) no
C32 H322 . 1.02(2) no
C33 H331 . 0.99(2) no
C33 H332 . 1.02(2) no
C33 H333 . 1.03(2) no
C40 C41 . 1.27(2) yes
C40 H401 . 1.01(1) no
C40 H402 . 1.01(1) no
C41 C42 . 1.50(3) yes
C41 H411 . 1.01(4) no
C41 H412 . 1.04(4) no
C42 C43 . 1.1(1) yes
C42 H421 . 1.00(4) no
C42 H422 . 1.09(6) no
C43 H431 . 1.04(5) no
C43 H432 . 1.01(8) no
C43 H433 . 0.92(7) no
C50 C51 . 1.52(1) yes
C50 H501 . 0.679(9) no
C50 H502 . 0.97(1) no
C51 C52 . 1.48(2) yes
C51 H511 . 1.03(1) no
C51 H512 . 1.02(1) no
C52 C53 . 1.49(2) yes
C52 H521 . 1.02(2) no
C52 H522 . 1.01(2) no
C53 H531 . 0.99(2) no
C53 H532 . 1.02(2) no
C53 H533 . 1.02(3) no
C60 C61 . 1.41(2) yes
C60 H601 . 0.73(1) no
C60 H602 . 1.05(1) no
C61 C62 . 1.46(2) yes
C61 H611 . 1.04(3) no
C61 H612 . 1.03(2) no
C62 C63 . 1.26(4) yes
C62 H621 . 1.04(2) no
C62 H622 . 1.07(3) no
C63 H631 . 0.96(4) no
C63 H632 . 0.97(7) no
C63 H633 . 1.06(8) no
C70 C71A . 1.35(1) yes
C70 C71B . 1.37(1) yes
C70 S1 . 1.761(9) yes
C73 C74 . 1.53(1) yes
C73 C72A . 1.35(2) yes
C73 C72B . 1.38(2) yes
C74 H741 . 0.86(2) no
C74 H742 . 1.11(1) no
C74 H743 . 0.90(1) no
C1A C1B 2_545 1.52(1) yes
C1A H1A1 . 1.12(1) no
C1A H1A2 . 0.92(1) no
C1B H1B1 . 0.90(1) no
C1B H1B2 . 0.93(1) no
C71A C72A . 1.39(1) yes
C71A H71A . 0.85(1) no
C71B C72B . 1.37(2) yes
C71B H71B . 0.88(1) no
C72A H72A . 1.02(1) no
C72B H72B . 0.83(1) no
