#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/17/2011782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011782
loop_
_publ_author_name
'  Khoo, Lian Ee'
'  Hazell, Alan'
_publ_section_title
;
 Polymeric
 [μ₃-(N-phosphonomethyl)glycinato]tris(tri-n-butyltin)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              254
_journal_page_last               256
_journal_paper_doi               10.1107/S0108270100018898
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn3 (C4 H9 )9 (C3 H5 O5 P)]'
_chemical_formula_moiety         'C39 H86 N1 O5 P Sn3'
_chemical_formula_sum            'C39 H86 N O5 P Sn3'
_chemical_formula_weight         1036.20
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1770(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.2144(7)
_cell_length_b                   18.0180(10)
_cell_length_c                   13.1304(9)
_cell_measurement_reflns_used    6517
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      1.9
_cell_volume                     2416.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and  KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and  KRYSTAL'
_computing_structure_solution
;
SIR97 (Cascarano et al., 1996) and KRYSTAL (Hazell, 1995)
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;
ω rotation scans with narrow
frames
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28299
_diffrn_reflns_reduction_process 28299
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  .799
_exptl_absorpt_correction_T_min  .501
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .15
_refine_diff_density_max         2.20(10)
_refine_diff_density_min         -1.10(10)
_refine_ls_abs_structure_details
;
Rogers (1981)
;
_refine_ls_abs_structure_Rogers  .73(3)
_refine_ls_extinction_coef       56(6)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic
Becker and Coppens (1974)
;
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     431
_refine_ls_number_reflns         12628
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .0017
_refine_ls_shift/su_mean         .00005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .071
_reflns_number_gt                12628
_reflns_number_total             13624
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1061.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 37 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2416.6(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C39 H86 N1 O5 P1 Sn3'
_cod_database_code               2011782
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+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_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Sn1 -.13286(2) -.07770 .57743(2) .01820(10) Uani 1 Sn
Sn2 -.30283(2) .21062(2) .50253(2) .02150(10) Uani 1 Sn
Sn3 .31729(2) -.09175(2) .83472(2) .02990(10) Uani 1 Sn
P1 .19697(8) -.12219(5) .60470(7) .0196(4) Uani 1 P
O1 .0614(2) -.12940(10) .5600(2) .0220(10) Uani 1 O
O2 .1898(2) -.11930(10) .7220(2) .0280(10) Uani 1 O
O3 -.2918(2) .31820(10) .4305(2) .0270(10) Uani 1 O
O4 -.3164(2) .0881(2) .5750(2) .036(2) Uani 1 O
O5 -.3427(2) -.03410(10) .5918(2) .0260(10) Uani 1 O
N1 -.6002(3) -.0286(2) .6094(2) .0220(10) Uani 1 N
C1 -.7312(3) -.0352(2) .5655(3) .023(2) Uani 1 C
C2 -.5328(3) .0392(2) .5792(3) .026(2) Uani 1 C
C3 -.3847(3) .0316(2) .5827(3) .024(2) Uani 1 C
C4 -.1346(4) -.0412(2) .4220(3) .031(2) Uani 1 C
C5 -.0060(4) -.0422(2) .3657(3) .030(2) Uani 1 C
C6 -.0137(4) -.0197(3) .2546(3) .038(2) Uani 1 C
C7 .1156(6) -.0221(4) .2006(4) .066(4) Uani 1 C
C8 -.2155(4) -.1841(2) .6090(3) .028(2) Uani 1 C
C9 -.1506(5) -.2296(2) .6932(3) .043(3) Uani 1 C
C10 -.2206(7) -.3041(3) .7136(4) .060(3) Uani 1 C
C11 -.2168(8) -.3563(3) .6241(4) .074(4) Uani 1 C
C12 -.0736(3) -.0043(2) .6973(3) .024(2) Uani 1 C
C13 -.1255(4) -.0237(2) .8011(3) .033(2) Uani 1 C
C14 -.0780(5) .0294(2) .8843(3) .039(2) Uani 1 C
C15 -.1311(6) .0117(3) .9892(4) .057(3) Uani 1 C
C28 .3272(4) .0264(3) .8453(3) .036(2) Uani 1 C
C29 .4670(4) .0560(3) .8529(3) .036(2) Uani 1 C
C30 .4757(4) .1401(3) .8617(3) .038(2) Uani 1 C
C31 .6140(5) .1687(3) .8683(4) .048(3) Uani 1 C
C32 .2067(4) -.1373(3) .9587(3) .049(3) Uani 1 C
C33 .1218(5) -.2050(3) .9344(3) .044(2) Uani 1 C
C34 .0431(5) -.2332(3) 1.0246(4) .050(3) Uani 1 C
C35 -.0500(6) -.2948(3) .9959(5) .064(3) Uani 1 C
C36 .4932(4) -.1521(3) .8063(3) .038(2) Uani 1 C
C37 .5532(4) -.1851(3) .9027(4) .046(3) Uani 1 C
C38 .5912(4) -.1273(3) .9807(4) .049(3) Uani 1 C
C39 .6601(5) -.1593(4) 1.0756(4) .060(3) Uani 1 C
C16A -.1080(6) .2113(4) .5524(5) .0230(10) Uiso .5 C
C17A -.0853(8) .2412(5) .6615(6) .035(2) Uiso .5 C
C18A .0576(9) .2530(5) .6888(7) .036(2) Uiso .5 C
C19A .1390(11) .1812(6) .6870(8) .045(2) Uiso .5 C
C16B -.1416(7) .2177(4) .6106(6) .0260(10) Uiso .5 C
C17B -.0114(7) .1865(4) .5743(6) .030(2) Uiso .5 C
C18B .0952(9) .1819(5) .6554(7) .036(2) Uiso .5 C
C19B .1342(9) .2552(5) .7019(7) .040(2) Uiso .5 C
C20A -.4723(7) .2447(4) .5967(6) .0280(10) Uiso .5 C
C21A -.5072(8) .3270(5) .6109(7) .029(2) Uiso .5 C
C22A -.4129(9) .3695(6) .6732(7) .038(2) Uiso .5 C
C23A -.4619(11) .4476(7) .6923(8) .047(2) Uiso .5 C
C20B -.4934(7) .2268(4) .5567(6) .0270(10) Uiso .5 C
C21B -.5302(7) .3061(4) .5826(6) .0260(10) Uiso .5 C
C22B -.4495(9) .3388(5) .6649(7) .038(2) Uiso .5 C
C23B -.4921(12) .4160(7) .6968(9) .058(3) Uiso .5 C
C24A -.3607(7) .1559(4) .3663(6) .029(2) Uiso .5 C
C25A -.2686(9) .1644(5) .2777(7) .038(2) Uiso .5 C
C26A -.2941(10) .1114(5) .1893(8) .044(2) Uiso .5 C
C27A -.4311(11) .1159(6) .1500(9) .053(2) Uiso .5 C
C24B -.2683(8) .1580(4) .3582(6) .032(2) Uiso .5 C
C25B -.3963(8) .1339(5) .3045(6) .035(2) Uiso .5 C
C26B -.3716(10) .1032(5) .1964(7) .042(2) Uiso .5 C
C27B -.5017(9) .0884(5) .1455(7) .042(2) Uiso .5 C
HN1 -.5496 -.0699 .5879 .027 Uiso 1 H
H1a -.7256 -.0338 .4933 .028 Uiso 1 H
H1b -.7841 .0047 .5885 .028 Uiso 1 H
H2a -.5579 .0780 .6241 .031 Uiso 1 H
H2b -.5583 .0514 .5117 .031 Uiso 1 H
H4a -.1660 .0084 .4213 .037 Uiso 1 H
H4b -.1938 -.0722 .3857 .037 Uiso 1 H
H5a .0281 -.0913 .3689 .036 Uiso 1 H
H5b .0523 -.0092 .3993 .036 Uiso 1 H
H6a -.0466 .0296 .2510 .046 Uiso 1 H
H6b -.0723 -.0523 .2207 .046 Uiso 1 H
H7a .1108 -.0079 .1310 .079 Uiso 1 H
H7b .1485 -.0713 .2042 .079 Uiso 1 H
H7c .1743 .0106 .2345 .079 Uiso 1 H
H8a -.2118 -.2124 .5480 .034 Uiso 1 H
H8b -.3043 -.1766 .6276 .034 Uiso 1 H
H9a -.1509 -.2013 .7542 .052 Uiso 1 H
H9b -.0628 -.2397 .6739 .052 Uiso 1 H
H10a -.3095 -.2942 .7297 .073 Uiso 1 H
H10b -.1793 -.3276 .7700 .073 Uiso 1 H
H11a -.2599 -.4021 .6367 .089 Uiso 1 H
H11b -.1279 -.3662 .6080 .089 Uiso 1 H
H11c -.2581 -.3328 .5678 .089 Uiso 1 H
H12a -.1031 .0442 .6807 .028 Uiso 1 H
H12b .0193 -.0046 .7008 .028 Uiso 1 H
H13a -.0977 -.0725 .8179 .040 Uiso 1 H
H13b -.2185 -.0221 .7988 .040 Uiso 1 H
H14a -.1045 .0783 .8666 .047 Uiso 1 H
H14b .0148 .0271 .8871 .047 Uiso 1 H
H15a -.1016 .0447 1.0409 .069 Uiso 1 H
H15b -.1047 -.0372 1.0070 .069 Uiso 1 H
H15c -.2240 .0140 .9864 .069 Uiso 1 H
H28a .2805 .0416 .9042 .044 Uiso 1 H
H28b .2871 .0470 .7864 .044 Uiso 1 H
H29a .5132 .0411 .7937 .043 Uiso 1 H
H29b .5072 .0348 .9114 .043 Uiso 1 H
H30a .4302 .1551 .9213 .046 Uiso 1 H
H30b .4350 .1615 .8035 .046 Uiso 1 H
H31a .6195 .2212 .8738 .057 Uiso 1 H
H31b .6595 .1537 .8087 .057 Uiso 1 H
H31c .6547 .1474 .9265 .057 Uiso 1 H
H32a .1508 -.0994 .9835 .058 Uiso 1 H
H32b .2670 -.1513 1.0105 .058 Uiso 1 H
H33a .1772 -.2439 .9116 .052 Uiso 1 H
H33b .0624 -.1920 .8815 .052 Uiso 1 H
H34a -.0060 -.1931 1.0518 .061 Uiso 1 H
H34b .1022 -.2513 1.0749 .061 Uiso 1 H
H35a -.0991 -.3124 1.0523 .076 Uiso 1 H
H35b -.0009 -.3349 .9687 .076 Uiso 1 H
H35c -.1090 -.2768 .9457 .076 Uiso 1 H
H36a .5551 -.1195 .7763 .046 Uiso 1 H
H36b .4740 -.1914 .7603 .046 Uiso 1 H
H37a .6294 -.2121 .8843 .055 Uiso 1 H
H37b .4913 -.2178 .9326 .055 Uiso 1 H
H38a .5141 -.1024 1.0022 .059 Uiso 1 H
H38b .6487 -.0928 .9493 .059 Uiso 1 H
H39a .6840 -.1229 1.1247 .072 Uiso 1 H
H39b .7373 -.1841 1.0541 .072 Uiso 1 H
H39c .6027 -.1938 1.1070 .072 Uiso 1 H
H16Aa -.0591 .2413 .5068 .027 Uiso .5 H
H16Ab -.0764 .1617 .5500 .027 Uiso .5 H
H17Aa -.1214 .2067 .7084 .042 Uiso .5 H
H17Ab -.1294 .2874 .6677 .042 Uiso .5 H
H18Aa .0622 .2735 .7554 .044 Uiso .5 H
H18Ab .0943 .2869 .6414 .044 Uiso .5 H
H19Aa .2285 .1885 .7041 .054 Uiso .5 H
H19Ab .1344 .1606 .6204 .054 Uiso .5 H
H19Ac .1023 .1472 .7344 .054 Uiso .5 H
H16Ba -.1661 .1913 .6702 .032 Uiso .5 H
H16Bb -.1288 .2685 .6269 .032 Uiso .5 H
H17Ba .0196 .2173 .5208 .036 Uiso .5 H
H17Bb -.0264 .1378 .5489 .036 Uiso .5 H
H18Ba .1707 .1605 .6252 .043 Uiso .5 H
H18Bb .0646 .1506 .7084 .043 Uiso .5 H
H19Ba .2006 .2523 .7525 .048 Uiso .5 H
H19Bb .0586 .2766 .7320 .048 Uiso .5 H
H19Bc .1647 .2865 .6488 .048 Uiso .5 H
H20Aa -.4573 .2252 .6629 .034 Uiso .5 H
H20Ab -.5472 .2217 .5676 .034 Uiso .5 H
H21Aa -.5904 .3298 .6427 .035 Uiso .5 H
H21Ab -.5118 .3494 .5454 .035 Uiso .5 H
H22Aa -.3316 .3719 .6385 .045 Uiso .5 H
H22AB -.4011 .3451 .7367 .045 Uiso .5 H
H23Aa -.4013 .4750 .7324 .056 Uiso .5 H
H23Ab -.5432 .4452 .7270 .056 Uiso .5 H
H23Ac -.4737 .4721 .6288 .056 Uiso .5 H
H20Ba -.5033 .1978 .6166 .032 Uiso .5 H
H20Bb -.5525 .2097 .5059 .032 Uiso .5 H
H21Ba -.6192 .3068 .6034 .032 Uiso .5 H
H21Bb -.5203 .3356 .5232 .032 Uiso .5 H
H22Ba -.3615 .3414 .6419 .046 Uiso .5 H
H22Bb -.4542 .3071 .7226 .046 Uiso .5 H
H23Ba -.4403 .4370 .7496 .070 Uiso .5 H
H23Bb -.5801 .4134 .7197 .070 Uiso .5 H
H23Bc -.4874 .4476 .6391 .070 Uiso .5 H
H24Aa -.4436 .1751 .3464 .035 Uiso .5 H
H24Ab -.3687 .1044 .3808 .035 Uiso .5 H
H25Aa -.1820 .1562 .3016 .046 Uiso .5 H
H25Ab -.2761 .2137 .2528 .046 Uiso .5 H
H26Aa -.2779 .0621 .2118 .053 Uiso .5 H
H26Ab -.2358 .1233 .1354 .053 Uiso .5 H
H27Aa -.4470 .0829 .0949 .064 Uiso .5 H
H27Ab -.4473 .1652 .1275 .064 Uiso .5 H
H27Ac -.4894 .1040 .2038 .064 Uiso .5 H
H24Ba -.2154 .1153 .3690 .039 Uiso .5 H
H24Bb -.2233 .1919 .3153 .039 Uiso .5 H
H25Ba -.4527 .1757 .2995 .042 Uiso .5 H
H25Bb -.4371 .0964 .3441 .042 Uiso .5 H
H26Ba -.3231 .0583 .2008 .050 Uiso .5 H
H26Bb -.3238 .1385 .1578 .050 Uiso .5 H
H27Ba -.4865 .0695 .0790 .051 Uiso .5 H
H27Bb -.5502 .1333 .1411 .051 Uiso .5 H
H27Bc -.5496 .0531 .1841 .051 Uiso .5 H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 Sn1 C8 . . 117.2(2) no
C4 Sn1 C12 . . 120.80(10) no
C4 Sn1 O1 . . 92.00(10) no
C4 Sn1 O5 . . 88.20(10) no
C8 Sn1 C12 . . 121.50(10) no
C8 Sn1 O1 . . 89.80(10) no
C8 Sn1 O5 . . 85.50(10) no
O1 Sn1 C12 . . 94.90(10) no
O1 Sn1 O5 . . 174.85(9) no
O5 Sn1 C12 . . 89.40(10) no
C16A Sn2 C20A . . 124.5(3) no
C16A Sn2 C24A . . 121.9(3) no
C20A Sn2 C24A . . 112.5(3) no
O3 Sn2 C16A . . 94.6(2) no
O3 Sn2 C20A . . 92.1(2) no
O3 Sn2 C24A . . 93.6(2) no
O4 Sn2 C16A . . 86.4(2) no
O4 Sn2 C20A . . 89.3(2) no
O4 Sn2 C24A . . 83.7(2) no
O3 Sn2 O4 . . 177.30(10) no
C16B Sn2 C20B . . 118.2(3) no
C16B Sn2 C24B . . 118.4(3) no
C20B Sn2 C24B . . 121.1(3) no
O3 Sn2 C16B . . 101.1(2) no
O3 Sn2 C20B . . 94.2(2) no
O3 Sn2 C24B . . 90.1(2) no
O4 Sn2 C16B . . 80.8(2) no
O4 Sn2 C20B . . 86.5(2) no
O4 Sn2 C24B . . 87.4(2) no
C28 Sn3 C32 . . 110.9(2) no
C28 Sn3 C36 . . 118.7(2) no
C32 Sn3 C36 . . 112.5(2) no
O2 Sn3 C28 . . 108.80(10) no
O2 Sn3 C32 . . 97.00(10) no
O2 Sn3 C36 . . 106.60(10) no
Sn1 C4 C5 . . 117.2(2) no
Sn1 C8 C9 . . 116.9(3) no
Sn1 C12 C13 . . 115.0(2) no
Sn1 O1 P1 . . 138.50(10) no
Sn1 O5 C3 . . 129.1(2) no
Sn2 C16A C17A . . 115.5(5) no
Sn2 C20A C21A . . 121.1(5) no
Sn2 C24A C25A . . 115.5(5) no
Sn2 O3 P1 . 2_556 143.3(2) no
Sn2 O4 C3 . . 145.0(2) no
Sn2 C16B C17B . . 115.8(5) no
Sn2 C20B C21B . . 116.1(5) no
Sn2 C24B C25B . . 112.7(5) no
Sn3 C28 C29 . . 113.4(3) no
Sn3 C32 C33 . . 116.5(3) no
Sn3 C36 C37 . . 113.0(3) no
Sn3 O2 P1 . . 134.7(2) no
O1 P1 O3 . 2_546 113.90(10) no
O1 P1 O2 . . 110.20(10) no
O1 P1 C1 . 1_655 109.70(10) no
O2 P1 O3 . 2_546 111.1(2) no
O3 P1 C1 2_546 1_655 105.5(2) no
O2 P1 C1 . 1_655 106.0(2) no
C1 N1 C2 . . 113.2(3) no
P1 C1 N1 1_455 . 109.3(2) no
N1 C2 C3 . . 112.8(3) no
O4 C3 O5 . . 125.9(3) no
O4 C3 C2 . . 118.9(3) no
O5 C3 C2 . . 115.2(3) no
C4 C5 C6 . . 115.2(3) no
C5 C6 C7 . . 113.8(4) no
C8 C9 C10 . . 113.1(4) no
C9 C10 C11 . . 113.2(4) no
C12 C13 C14 . . 112.9(3) no
C13 C14 C15 . . 113.8(4) no
C28 C29 C30 . . 114.0(4) no
C29 C30 C31 . . 113.6(4) no
C32 C33 C34 . . 113.9(4) no
C33 C34 C35 . . 112.7(5) no
C36 C37 C38 . . 113.4(4) no
C37 C38 C39 . . 114.0(5) no
C16A C17A C18A . . 114.1(7) no
C17A C18A C19A . . 113.5(8) no
C20A C21A C22A . . 114.6(7) no
C21A C22A C23A . . 111.0(8) no
C24A C25A C26A . . 114.8(7) no
C25A C26A C27A . . 112.8(8) no
C16B C17B C18B . . 115.1(7) no
C17B C18B C19B . . 115.0(7) no
C20B C21B C22B . . 113.6(7) no
C21B C22B C23B . . 114.0(8) no
C24B C25B C26B . . 112.3(7) no
C25B C26B C27B . . 109.0(8) no
Sn1 C4 H4a . . 107.5 no
Sn1 C4 H4b . . 107.5 no
Sn1 C8 H8a . . 107.6 no
Sn1 C8 H8b . . 107.6 no
Sn1 C12 H12a . . 108.1 no
Sn1 C12 H12b . . 108.1 no
Sn2 C16A H16Aa . . 107.9 no
Sn2 C16A H16Ab . . 107.9 no
Sn2 C16B H16Ba . . 107.9 no
Sn2 C16B H16Bb . . 107.9 no
Sn2 C20A H20Aa . . 106.5 no
Sn2 C20A H20Ab . . 106.5 no
Sn2 C20B H20Ba . . 107.8 no
Sn2 C20B H20Bb . . 107.8 no
Sn2 C24B H24Ba . . 108.7 no
Sn2 C24B H24Bb . . 108.7 no
Sn3 C28 H28a . . 108.5 no
Sn3 C28 H28b . . 108.5 no
Sn3 C32 H32a . . 107.7 no
Sn3 C32 H32b . . 107.7 no
Sn3 C36 H36a . . 108.6 no
Sn3 C36 H36b . . 108.6 no
C2 N1 HN1 . . 108.5 no
C1 N1 HN1 . . 108.5 no
H1a C1 H1b . . 109.5 no
N1 C1 H1a . . 109.5 no
N1 C1 H1b . . 109.5 no
P1 C1 H1a 1_455 . 109.5 no
P1 C1 H1b 1_455 . 109.5 no
H2a C2 H2b . . 109.5 no
N1 C2 H2a . . 108.6 no
C3 C2 H2a . . 108.6 no
N1 C2 H2b . . 108.6 no
C3 C2 H2b . . 108.6 no
H4a C4 H4b . . 109.5 no
C5 C4 H4a . . 107.5 no
C5 C4 H4b . . 107.5 no
H5a C5 H5b . . 109.5 no
C4 C5 H5a . . 108.0 no
C6 C5 H5a . . 108.0 no
C4 C5 H5b . . 108.0 no
C6 C5 H5b . . 108.0 no
H6a C6 H6b . . 109.5 no
C7 C6 H6a . . 108.4 no
C5 C6 H6a . . 108.4 no
C7 C6 H6b . . 108.4 no
C5 C6 H6b . . 108.4 no
H7a C7 H7b . . 108.4 no
H7a C7 H7c . . 108.4 no
C6 C7 H7a . . 113.8 no
H7b C7 H7c . . 109.5 no
C6 C7 H7b . . 108.4 no
C6 C7 H7c . . 108.4 no
H8a C8 H8b . . 109.5 no
C9 C8 H8a . . 107.6 no
C9 C8 H8b . . 107.6 no
H9a C9 H9b . . 109.5 no
C8 C9 H9a . . 108.6 no
C10 C9 H9a . . 108.6 no
C8 C9 H9b . . 108.6 no
C10 C9 H9b . . 108.6 no
H10a C10 H10b . . 109.5 no
C11 C10 H10a . . 108.5 no
C9 C10 H10a . . 108.5 no
C11 C10 H10b . . 108.5 no
C9 C10 H10b . . 108.5 no
H11a C11 H11b . . 108.5 no
H11a C11 H11c . . 108.5 no
C10 C11 H11a . . 113.2 no
H11b C11 H11c . . 109.5 no
C10 C11 H11b . . 108.5 no
C10 C11 H11c . . 108.5 no
H12a C12 H12b . . 109.5 no
C13 C12 H12a . . 108.1 no
C13 C12 H12b . . 108.1 no
H13a C13 H13b . . 109.5 no
C12 C13 H13a . . 108.6 no
C14 C13 H13a . . 108.6 no
C12 C13 H13b . . 108.6 no
C14 C13 H13b . . 108.6 no
H14a C14 H14b . . 109.5 no
C15 C14 H14a . . 108.4 no
C13 C14 H14a . . 108.4 no
C15 C14 H14b . . 108.4 no
C13 C14 H14b . . 108.4 no
H15a C15 H15b . . 108.4 no
H15a C15 H15c . . 108.4 no
C14 C15 H15a . . 113.8 no
H15b C15 H15c . . 109.5 no
C14 C15 H15b . . 108.4 no
C14 C15 H15c . . 108.4 no
H28a C28 H28b . . 109.5 no
C29 C28 H28a . . 108.5 no
C29 C28 H28b . . 108.5 no
H29a C29 H29b . . 109.5 no
C30 C29 H29a . . 108.3 no
C28 C29 H29a . . 108.3 no
C30 C29 H29b . . 108.3 no
C28 C29 H29b . . 108.3 no
H30a C30 H30b . . 109.5 no
C31 C30 H30a . . 108.4 no
C29 C30 H30a . . 108.4 no
C31 C30 H30b . . 108.4 no
C29 C30 H30b . . 108.4 no
H31a C31 H31b . . 108.4 no
H31a C31 H31c . . 108.4 no
C30 C31 H31a . . 113.5 no
H31b C31 H31c . . 109.5 no
C30 C31 H31b . . 108.4 no
C30 C31 H31c . . 108.4 no
H32a C32 H32b . . 109.5 no
C33 C32 H32a . . 107.7 no
C33 C32 H32b . . 107.7 no
H33a C33 H33b . . 109.5 no
C34 C33 H33a . . 108.4 no
C32 C33 H33a . . 108.4 no
C34 C33 H33b . . 108.4 no
C32 C33 H33b . . 108.4 no
H34a C34 H34b . . 109.5 no
C35 C34 H34a . . 108.7 no
C33 C34 H34a . . 108.7 no
C35 C34 H34b . . 108.7 no
C33 C34 H34b . . 108.7 no
H35a C35 H35b . . 108.7 no
H35a C35 H35c . . 108.7 no
C34 C35 H35a . . 112.7 no
H35b C35 H35c . . 109.5 no
C34 C35 H35b . . 108.7 no
C34 C35 H35c . . 108.7 no
H36a C36 H36b . . 109.5 no
C37 C36 H36a . . 108.6 no
C37 C36 H36b . . 108.6 no
H37a C37 H37b . . 109.5 no
C38 C37 H37a . . 108.5 no
C36 C37 H37a . . 108.5 no
C38 C37 H37b . . 108.5 no
C36 C37 H37b . . 108.5 no
H38a C38 H38b . . 109.5 no
C37 C38 H38a . . 108.3 no
C39 C38 H38a . . 108.3 no
C37 C38 H38b . . 108.3 no
C39 C38 H38b . . 108.3 no
H39a C39 H39b . . 108.3 no
H39a C39 H39c . . 108.3 no
C38 C39 H39a . . 114.0 no
H39b C39 H39c . . 109.5 no
C38 C39 H39b . . 108.3 no
C38 C39 H39c . . 108.3 no
H16Aa C16A H16Ab . . 109.5 no
C17A C16A H16Aa . . 107.9 no
C17A C16A H16Ab . . 107.9 no
H17Aa C17A H17Ab . . 109.5 no
C18A C17A H17Aa . . 108.3 no
C16A C17A H17Aa . . 108.3 no
C18A C17A H17Ab . . 108.3 no
C16A C17A H17Ab . . 108.3 no
H18Aa C18A H18Ab . . 109.5 no
C17A C18A H18Aa . . 108.5 no
C19A C18A H18Aa . . 108.5 no
C17A C18A H18Ab . . 108.5 no
C19A C18A H18Ab . . 108.5 no
H19Aa C19A H19Ab . . 108.5 no
H19Aa C19A H19Ac . . 108.5 no
H19Ab C19A H19Ac . . 109.5 no
C18A C19A H19Aa . . 113.5 no
C18A C19A H19Ab . . 108.5 no
C18A C19A H19Ac . . 108.5 no
H16Ba C16B H16Bb . . 109.5 no
C17B C16B H16Ba . . 107.9 no
C17B C16B H16Bb . . 107.9 no
H17Ba C17B H17Bb . . 109.5 no
C16B C17B H17Ba . . 108.0 no
C18B C17B H17Ba . . 108.0 no
C16B C17B H17Bb . . 108.0 no
C18B C17B H17Bb . . 108.0 no
H18Ba C18B H18Bb . . 109.5 no
C17B C18B H18Ba . . 108.1 no
C17B C18B H18Bb . . 108.1 no
C19B C18B H18Ba . . 108.1 no
C19B C18B H18Bb . . 108.1 no
H19Ba C19B H19Bb . . 108.1 no
H19Ba C19B H19Bc . . 108.1 no
H19Bb C19B H19Bc . . 109.5 no
C18B C19B H19Ba . . 115.0 no
C18B C19B H19Bb . . 108.1 no
C18B C19B H19Bc . . 108.1 no
H20Aa C20A H20Ab . . 109.5 no
C21A C20A H20Aa . . 106.5 no
C21A C20A H20Ab . . 106.5 no
H21Aa C21A H21Ab . . 109.5 no
C22A C21A H21Aa . . 108.2 no
C20A C21A H21Aa . . 108.2 no
C22A C21A H21Ab . . 108.2 no
C20A C21A H21Ab . . 108.2 no
H22Aa C22A H22AB . . 109.5 no
C21A C22A H22Aa . . 109.1 no
C23A C22A H22Aa . . 109.1 no
C21A C22A H22AB . . 109.1 no
C23A C22A H22AB . . 109.1 no
H23Aa C23A H23Ab . . 109.1 no
H23Aa C23A H23Ac . . 109.1 no
H23Ab C23A H23Ac . . 109.5 no
C22A C23A H23Ab . . 109.1 no
C22A C23A H23Ac . . 109.1 no
C22A C23A H23Aa . . 111.0 no
H20Ba C20B H20Bb . . 109.5 no
C21B C20B H20Ba . . 107.8 no
C21B C20B H20Bb . . 107.8 no
H21Ba C21B H21Bb . . 109.5 no
C22B C21B H21Ba . . 108.4 no
C20B C21B H21Ba . . 108.4 no
C22B C21B H21Bb . . 108.4 no
C20B C21B H21Bb . . 108.4 no
H22Ba C22B H22Bb . . 109.5 no
C21B C22B H22Ba . . 108.3 no
C23B C22B H22Ba . . 108.3 no
C21B C22B H22Bb . . 108.3 no
C23B C22B H22Bb . . 108.3 no
H23Ba C23B H23Bb . . 108.3 no
H23Ba C23B H23Bc . . 108.3 no
H23Bb C23B H23Bc . . 109.5 no
C22B C23B H23Bb . . 108.3 no
C22B C23B H23Bc . . 108.3 no
C22B C23B H23Ba . . 114.0 no
H24Aa C24A H24Ab . . 109.5 no
C25A C24A H24Aa . . 107.9 no
C25A C24A H24Ab . . 107.9 no
H25Aa C25A H25Ab . . 109.5 no
C24A C25A H25Ab . . 108.1 no
C26A C25A H25Ab . . 108.1 no
C24A C25A H25Aa . . 108.1 no
C26A C25A H25Aa . . 108.1 no
H26Aa C26A H26Ab . . 109.5 no
C27A C26A H26Aa . . 108.6 no
C25A C26A H26Aa . . 108.6 no
C27A C26A H26Ab . . 108.6 no
C25A C26A H26Ab . . 108.6 no
H27Aa C27A H27Ab . . 108.6 no
H27Aa C27A H27Ac . . 108.6 no
H27Ab C27A H27Ac . . 109.5 no
C26A C27A H27Aa . . 112.8 no
C26A C27A H27Ab . . 108.6 no
C26A C27A H27Ac . . 108.6 no
H24Ba C24B H24Bb . . 109.5 no
C25B C24B H24Ba . . 108.7 no
C25B C24B H24Bb . . 108.7 no
H25Ba C25B H25Bb . . 109.5 no
C26B C25B H25Ba . . 108.8 no
C24B C25B H25Ba . . 108.8 no
C26B C25B H25Bb . . 108.8 no
C24B C25B H25Bb . . 108.8 no
H26Ba C26B H26Bb . . 109.5 no
C27B C26B H26Ba . . 109.6 no
C25B C26B H26Ba . . 109.6 no
C27B C26B H26Bb . . 109.6 no
C25B C26B H26Bb . . 109.6 no
H27Ba C27B H27Bb . . 109.6 no
H27Ba C27B H27Bc . . 109.6 no
H27Bb C27B H27Bc . . 109.5 no
C26B C27B H27Ba . . 109.0 no
C26B C27B H27Bb . . 109.6 no
C26B C27B H27Bc . . 109.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C4 . . 2.144(4) yes
Sn1 C8 . . 2.135(4) yes
Sn1 C12 . . 2.142(3) yes
Sn1 O1 . . 2.205(2) yes
Sn1 O5 . . 2.292(2) yes
Sn2 C16A . . 2.093(6) yes
Sn2 C20A . . 2.217(8) yes
Sn2 C24A . . 2.124(8) yes
Sn2 C16B . . 2.174(7) yes
Sn2 C20B . . 2.095(7) yes
Sn2 C24B . . 2.149(8) yes
Sn2 O3 . . 2.160(3) yes
Sn2 O4 . . 2.408(3) yes
Sn3 C28 . . 2.136(5) yes
Sn3 C32 . . 2.147(5) yes
Sn3 C36 . . 2.134(4) yes
Sn3 O2 . . 2.030(3) yes
P1 O1 . . 1.508(2) no
P1 O2 . . 1.543(3) no
P1 O3 . 2_546 1.519(2) no
P1 C1 . 1_655 1.806(3) no
N1 C1 . . 1.460(4) no
N1 C2 . . 1.458(4) no
C2 C3 . . 1.519(4) no
O4 C3 . . 1.239(4) no
O5 C3 . . 1.263(4) no
C4 C5 . . 1.510(5) no
C5 C6 . . 1.517(5) no
C6 C7 . . 1.501(7) no
C8 C9 . . 1.527(6) no
C9 C10 . . 1.545(6) no
C10 C11 . . 1.505(7) no
C12 C13 . . 1.505(5) no
C13 C14 . . 1.530(6) no
C14 C15 . . 1.516(7) no
C28 C29 . . 1.527(6) no
C29 C30 . . 1.522(7) no
C30 C31 . . 1.506(6) no
C32 C33 . . 1.530(7) no
C33 C34 . . 1.521(6) no
C34 C35 . . 1.509(8) no
C36 C37 . . 1.525(6) no
C37 C38 . . 1.510(8) no
C38 C39 . . 1.540(7) no
C16A C17A . . 1.548(11) no
C17A C18A . . 1.517(12) no
C18A C19A . . 1.538(14) no
C16B C17B . . 1.522(10) no
C17B C18B . . 1.522(12) no
C18B C19B . . 1.508(13) no
C20A C21A . . 1.536(11) no
C21A C22A . . 1.477(13) no
C22A C23A . . 1.515(15) no
C20B C21B . . 1.515(11) no
C21B C22B . . 1.480(12) no
C22B C23B . . 1.518(16) no
C24A C25A . . 1.507(12) no
C25A C26A . . 1.524(13) no
C26A C27A . . 1.493(14) no
C24B C25B . . 1.546(11) no
C25B C26B . . 1.544(13) no
C26B C27B . . 1.509(13) no
N1 HN1 . . .950 no
C1 H1a . . .950 no
C1 H1b . . .950 no
C2 H2a . . .950 no
C2 H2b . . .950 no
C4 H4a . . .950 no
C4 H4b . . .950 no
C5 H5a . . .950 no
C5 H5b . . .950 no
C6 H6a . . .950 no
C6 H6b . . .950 no
C7 H7a . . .950 no
C7 H7b . . .950 no
C7 H7c . . .950 no
C8 H8a . . .950 no
C8 H8b . . .950 no
C9 H9a . . .950 no
C9 H9b . . .950 no
C10 H10a . . .950 no
C10 H10b . . .950 no
C11 H11a . . .950 no
C11 H11b . . .950 no
C11 H11c . . .950 no
C12 H12a . . .950 no
C12 H12b . . .950 no
C13 H13a . . .950 no
C13 H13b . . .950 no
C14 H14a . . .950 no
C14 H14b . . .950 no
C15 H15a . . .950 no
C15 H15b . . .950 no
C15 H15c . . .950 no
C28 H28a . . .950 no
C28 H28b . . .950 no
C29 H29a . . .950 no
C29 H29b . . .950 no
C30 H30a . . .950 no
C30 H30b . . .950 no
C31 H31a . . .950 no
C31 H31b . . .950 no
C31 H31c . . .950 no
C32 H32a . . .950 no
C32 H32b . . .950 no
C33 H33a . . .950 no
C33 H33b . . .950 no
C34 H34a . . .950 no
C34 H34b . . .950 no
C35 H35a . . .950 no
C35 H35b . . .950 no
C35 H35c . . .950 no
C36 H36a . . .950 no
C36 H36b . . .950 no
C37 H37a . . .950 no
C37 H37b . . .950 no
C38 H38a . . .950 no
C38 H38b . . .950 no
C39 H39a . . .950 no
C39 H39b . . .950 no
C39 H39c . . .950 no
C16A H16Aa . . .950 no
C16A H16Ab . . .950 no
C17A H17Aa . . .950 no
C17A H17Ab . . .950 no
C18A H18Aa . . .950 no
C18A H18Ab . . .950 no
C19A H19Aa . . .950 no
C19A H19Ab . . .950 no
C19A H19Ac . . .950 no
C16B H16Ba . . .950 no
C16B H16Bb . . .950 no
C17B H17Ba . . .950 no
C17B H17Bb . . .950 no
C18B H18Ba . . .950 no
C18B H18Bb . . .950 no
C19B H19Ba . . .950 no
C19B H19Bb . . .950 no
C19B H19Bc . . .950 no
C20A H20Aa . . .950 no
C20A H20Ab . . .950 no
C21A H21Aa . . .950 no
C21A H21Ab . . .950 no
C22A H22Aa . . .950 no
C22A H22AB . . .950 no
C23A H23Aa . . .950 no
C23A H23Ab . . .950 no
C23A H23Ac . . .950 no
C20B H20Ba . . .950 no
C20B H20Bb . . .950 no
C21B H21Ba . . .950 no
C21B H21Bb . . .950 no
C22B H22Ba . . .950 no
C22B H22Bb . . .950 no
C23B H23Bc . . .950 no
C24A H24Aa . . .950 no
C24A H24Ab . . .950 no
C25A H25Aa . . .950 no
C25A H25Ab . . .950 no
C26A H26Aa . . .950 no
C26A H26Ab . . .950 no
C27A H27Aa . . .950 no
C27A H27Ab . . .950 no
C27A H27Ac . . .950 no
C24B H24Ba . . .950 no
C24B H24Bb . . .950 no
C25B H25Ba . . .950 no
C25B H25Bb . . .950 no
C26B H26Ba . . .950 no
C26B H26Bb . . .950 no
C27B H27Ba . . .950 no
C27B H27Bb . . .950 no
C27B H27Bc . . .950 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion
_geom_torsion_publ_flag
O1 P1 C1 N1 1_455 1_455 179.8(3) no
P1 C1 N1 C2 1_455 . 178.2(2) no
C1 N1 C2 C3 . . -154.1(3) no
N1 C2 C3 O4 . . -168.4(3) no
N1 C2 C3 O5 . . 12.6(4) no
