#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/36/7103664.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_7103664
loop_
_publ_author_name
'Alvarez-Bercedo, Paula'
'Bond, Andrew D.'
'Haigh, Robert'
'Hopkins, Alexander D.'
'Lawson, Gavin T.'
'McPartlin, Mary'
'Moncrieff, David'
'Gonzalez Mosquera, Marta E.'
'Rawson, Jeremy M.'
'Woods, Anthony D.'
'Wright, Dominic S.'
_publ_section_title
;
 Synthesis and structure of [{Sn(μ--PCy)}3(Na·PMDETA)2],
 containing an electron-deficient [{Sn(μ--PCy)}3]2- dianion
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   11
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1288
_journal_page_last               1289
_journal_paper_doi               10.1039/b300522d
_journal_year                    2003
_chemical_formula_sum            'C50 H95 N6 Na2 P3 Sn3'
_chemical_formula_weight         1275.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.7610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3877(2)
_cell_length_b                   13.2005(2)
_cell_length_c                   26.5244(4)
_cell_measurement_reflns_used    52478
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.00
_cell_volume                     6388.56(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38602
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         14519
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0261P)²+5.8762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                11290
_reflns_number_total             14519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300522d.txt
_cod_data_source_block           mw0226
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7103664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.169330(11) 0.176979(15) 0.362821(8) 0.03310(6) Uani 1 1 d . A .
Sn2 Sn 0.224035(12) -0.051580(15) 0.382670(8) 0.03532(6) Uani 1 1 d . A .
Sn3 Sn 0.173571(11) 0.059740(15) 0.469353(8) 0.03392(6) Uani 1 1 d . A .
P1 P 0.28342(4) 0.09834(6) 0.35062(3) 0.03595(17) Uani 1 1 d . . .
P2 P 0.29525(4) -0.03413(5) 0.48313(3) 0.03375(17) Uani 1 1 d . . .
P3 P 0.22863(4) 0.23421(6) 0.46005(3) 0.03375(17) Uani 1 1 d . . .
Na1 Na 0.36678(6) 0.15405(8) 0.53184(5) 0.0372(3) Uani 1 1 d . . .
Na2 Na 0.03488(7) 0.02418(12) 0.35204(6) 0.0584(4) Uani 1 1 d . . .
N1 N 0.44837(15) 0.2904(2) 0.52011(12) 0.0481(7) Uani 1 1 d . . .
N2 N 0.49385(14) 0.1081(2) 0.58923(10) 0.0415(6) Uani 1 1 d . . .
N3 N 0.36570(14) 0.1604(2) 0.62460(11) 0.0455(7) Uani 1 1 d . . .
C10 C 0.24056(17) 0.0657(2) 0.27696(12) 0.0374(7) Uani 1 1 d . . .
H10 H 0.1886 0.0449 0.2702 0.045 Uiso 1 1 calc R . .
C15 C 0.24025(19) 0.1562(2) 0.24076(13) 0.0449(8) Uani 1 1 d . . .
H15A H 0.2119 0.2124 0.2490 0.054 Uiso 1 1 calc R . .
H15B H 0.2912 0.1800 0.2482 0.054 Uiso 1 1 calc R . .
C16 C 0.2066(2) 0.1287(3) 0.18154(13) 0.0541(9) Uani 1 1 d . . .
H16A H 0.1540 0.1129 0.1731 0.065 Uiso 1 1 calc R . .
H16B H 0.2104 0.1874 0.1594 0.065 Uiso 1 1 calc R . .
C17 C 0.2450(2) 0.0378(3) 0.16739(14) 0.0584(10) Uani 1 1 d . . .
H17A H 0.2193 0.0184 0.1296 0.070 Uiso 1 1 calc R . .
H17B H 0.2959 0.0566 0.1711 0.070 Uiso 1 1 calc R . .
C18 C 0.2460(2) -0.0518(3) 0.20346(14) 0.0566(10) Uani 1 1 d . . .
H18A H 0.2742 -0.1080 0.1950 0.068 Uiso 1 1 calc R . .
H18B H 0.1953 -0.0757 0.1966 0.068 Uiso 1 1 calc R . .
C19 C 0.2805(2) -0.0232(3) 0.26205(13) 0.0486(8) Uani 1 1 d . . .
H19A H 0.3325 -0.0047 0.2694 0.058 Uiso 1 1 calc R . .
H19B H 0.2791 -0.0824 0.2846 0.058 Uiso 1 1 calc R . .
C20 C 0.27150(16) -0.1624(2) 0.50444(12) 0.0356(7) Uani 1 1 d . . .
H20 H 0.2194 -0.1777 0.4826 0.043 Uiso 1 1 calc R . .
C25 C 0.2782(2) -0.1655(3) 0.56305(14) 0.0531(9) Uani 1 1 d . . .
H25A H 0.2441 -0.1156 0.5696 0.064 Uiso 1 1 calc R . .
H25B H 0.3287 -0.1461 0.5853 0.064 Uiso 1 1 calc R . .
C26 C 0.2611(3) -0.2706(3) 0.57981(17) 0.0689(12) Uani 1 1 d . . .
H26A H 0.2689 -0.2706 0.6187 0.083 Uiso 1 1 calc R . .
H26B H 0.2090 -0.2869 0.5605 0.083 Uiso 1 1 calc R . .
C27 C 0.3094(2) -0.3515(3) 0.56774(18) 0.0719(13) Uani 1 1 d . . .
H27A H 0.3611 -0.3398 0.5901 0.086 Uiso 1 1 calc R . .
H27B H 0.2947 -0.4191 0.5768 0.086 Uiso 1 1 calc R . .
C28 C 0.3023(2) -0.3490(2) 0.50940(18) 0.0650(11) Uani 1 1 d . . .
H28A H 0.2517 -0.3681 0.4873 0.078 Uiso 1 1 calc R . .
H28B H 0.3363 -0.3991 0.5028 0.078 Uiso 1 1 calc R . .
C29 C 0.31969(19) -0.2438(2) 0.49284(15) 0.0478(8) Uani 1 1 d . . .
H29A H 0.3718 -0.2277 0.5124 0.057 Uiso 1 1 calc R . .
H29B H 0.3124 -0.2440 0.4541 0.057 Uiso 1 1 calc R . .
C30 C 0.15302(16) 0.3181(2) 0.46620(12) 0.0351(6) Uani 1 1 d . . .
H30 H 0.1049 0.2874 0.4446 0.042 Uiso 1 1 calc R . .
C35 C 0.15578(19) 0.3262(2) 0.52436(13) 0.0459(8) Uani 1 1 d . . .
H35A H 0.2046 0.3513 0.5468 0.055 Uiso 1 1 calc R . .
H35B H 0.1488 0.2581 0.5375 0.055 Uiso 1 1 calc R . .
C36 C 0.0967(2) 0.3977(3) 0.53002(16) 0.0570(10) Uani 1 1 d . . .
H36A H 0.0477 0.3691 0.5106 0.068 Uiso 1 1 calc R . .
H36B H 0.1018 0.4038 0.5683 0.068 Uiso 1 1 calc R . .
C37 C 0.1031(2) 0.5016(3) 0.50773(17) 0.0640(11) Uani 1 1 d . . .
H37A H 0.0632 0.5456 0.5105 0.077 Uiso 1 1 calc R . .
H37B H 0.1504 0.5327 0.5293 0.077 Uiso 1 1 calc R . .
C38 C 0.0989(2) 0.4954(3) 0.45033(18) 0.0654(11) Uani 1 1 d . . .
H38A H 0.1059 0.5638 0.4375 0.078 Uiso 1 1 calc R . .
H38B H 0.0497 0.4709 0.4282 0.078 Uiso 1 1 calc R . .
C39 C 0.1577(2) 0.4234(2) 0.44384(15) 0.0498(9) Uani 1 1 d . . .
H39A H 0.1516 0.4176 0.4054 0.060 Uiso 1 1 calc R . .
H39B H 0.2068 0.4523 0.4626 0.060 Uiso 1 1 calc R . .
C11 C 0.52000(19) 0.2813(3) 0.56266(15) 0.0532(9) Uani 1 1 d . . .
H11A H 0.5170 0.3122 0.5959 0.064 Uiso 1 1 calc R . .
H11B H 0.5568 0.3198 0.5521 0.064 Uiso 1 1 calc R . .
C12 C 0.54555(17) 0.1724(3) 0.57412(15) 0.0486(8) Uani 1 1 d . . .
H12A H 0.5529 0.1435 0.5419 0.058 Uiso 1 1 calc R . .
H12B H 0.5935 0.1716 0.6035 0.058 Uiso 1 1 calc R . .
C13 C 0.49859(18) 0.1258(3) 0.64503(13) 0.0522(9) Uani 1 1 d . . .
H13A H 0.5096 0.1982 0.6539 0.063 Uiso 1 1 calc R . .
H13B H 0.5395 0.0853 0.6691 0.063 Uiso 1 1 calc R . .
C14 C 0.42863(19) 0.0980(3) 0.65494(14) 0.0527(9) Uani 1 1 d . . .
H14A H 0.4171 0.0260 0.6452 0.063 Uiso 1 1 calc R . .
H14B H 0.4365 0.1052 0.6937 0.063 Uiso 1 1 calc R . .
C111 C 0.4534(2) 0.2688(3) 0.46729(16) 0.0676(11) Uani 1 1 d . . .
H11C H 0.4872 0.3170 0.4598 0.101 Uiso 1 1 calc R . .
H11D H 0.4048 0.2754 0.4399 0.101 Uiso 1 1 calc R . .
H11E H 0.4716 0.1997 0.4668 0.101 Uiso 1 1 calc R . .
C112 C 0.4180(2) 0.3920(3) 0.51955(19) 0.0698(12) Uani 1 1 d . . .
H11F H 0.4139 0.4067 0.5546 0.105 Uiso 1 1 calc R . .
H11G H 0.3694 0.3956 0.4919 0.105 Uiso 1 1 calc R . .
H11H H 0.4505 0.4419 0.5117 0.105 Uiso 1 1 calc R . .
C113 C 0.50764(19) 0.0008(3) 0.58130(15) 0.0536(9) Uani 1 1 d . . .
H11I H 0.5017 -0.0109 0.5436 0.080 Uiso 1 1 calc R . .
H11J H 0.4727 -0.0414 0.5913 0.080 Uiso 1 1 calc R . .
H11K H 0.5577 -0.0169 0.6037 0.080 Uiso 1 1 calc R . .
C114 C 0.3727(2) 0.2636(3) 0.64500(17) 0.0681(11) Uani 1 1 d . . .
H11L H 0.3306 0.3037 0.6233 0.102 Uiso 1 1 calc R . .
H11M H 0.4179 0.2937 0.6432 0.102 Uiso 1 1 calc R . .
H11N H 0.3742 0.2628 0.6823 0.102 Uiso 1 1 calc R . .
C115 C 0.2976(2) 0.1174(3) 0.62704(16) 0.0625(10) Uani 1 1 d . . .
H11O H 0.2992 0.1157 0.6644 0.094 Uiso 1 1 calc R . .
H11P H 0.2916 0.0484 0.6126 0.094 Uiso 1 1 calc R . .
H11Q H 0.2562 0.1593 0.6058 0.094 Uiso 1 1 calc R . .
N4 N -0.0292(12) -0.022(3) 0.2550(13) 0.075(7) Uani 0.428(7) 1 d P A 1
N5 N -0.0305(3) -0.1259(4) 0.3632(2) 0.1028(17) Uani 0.428(7) 1 d P A 1
N6 N -0.0669(2) 0.0899(4) 0.38176(18) 0.0864(15) Uani 0.428(7) 1 d P A 1
C21 C -0.0801(10) -0.0947(18) 0.2543(8) 0.113(7) Uani 0.428(7) 1 d P A 1
H21A H -0.0867 -0.1386 0.2227 0.136 Uiso 0.428(7) 1 calc PR A 1
H21B H -0.1274 -0.0602 0.2488 0.136 Uiso 0.428(7) 1 calc PR A 1
C22 C -0.0622(5) -0.1704(6) 0.3090(4) 0.150(3) Uani 0.428(7) 1 d P A 1
H22A H -0.1087 -0.2039 0.3070 0.180 Uiso 0.428(7) 1 calc PR A 1
H22B H -0.0284 -0.2243 0.3057 0.180 Uiso 0.428(7) 1 calc PR A 1
C23 C -0.0868(5) -0.0949(7) 0.3843(5) 0.153(4) Uani 0.428(7) 1 d P A 1
H23A H -0.1343 -0.0972 0.3545 0.184 Uiso 0.428(7) 1 calc PR A 1
H23B H -0.0891 -0.1464 0.4108 0.184 Uiso 0.428(7) 1 calc PR A 1
C24 C -0.0817(11) -0.011(2) 0.4058(8) 0.113(6) Uani 0.428(7) 1 d P A 1
H24A H -0.0426 -0.0175 0.4411 0.135 Uiso 0.428(7) 1 calc PR A 1
H24B H -0.1280 -0.0010 0.4132 0.135 Uiso 0.428(7) 1 calc PR A 1
C211 C -0.0609(15) 0.0577(19) 0.2185(9) 0.143(8) Uani 0.428(7) 1 d P A 1
H21C H -0.0944 0.0293 0.1851 0.215 Uiso 0.428(7) 1 calc PR A 1
H21D H -0.0220 0.0958 0.2110 0.215 Uiso 0.428(7) 1 calc PR A 1
H21E H -0.0880 0.1031 0.2343 0.215 Uiso 0.428(7) 1 calc PR A 1
C212 C 0.0326(15) -0.036(3) 0.2351(7) 0.130(13) Uani 0.428(7) 1 d P A 1
H21F H 0.0199 -0.0876 0.2069 0.195 Uiso 0.428(7) 1 calc PR A 1
H21G H 0.0761 -0.0573 0.2646 0.195 Uiso 0.428(7) 1 calc PR A 1
H21H H 0.0428 0.0284 0.2204 0.195 Uiso 0.428(7) 1 calc PR A 1
C213 C 0.0195(5) -0.1961(5) 0.3994(4) 0.146(3) Uani 0.428(7) 1 d P A 1
H21I H 0.0315 -0.1717 0.4362 0.219 Uiso 0.428(7) 1 calc PR A 1
H21J H 0.0644 -0.2011 0.3904 0.219 Uiso 0.428(7) 1 calc PR A 1
H21K H -0.0037 -0.2629 0.3960 0.219 Uiso 0.428(7) 1 calc PR A 1
C214 C -0.0373(10) 0.1232(18) 0.4394(8) 0.071(4) Uani 0.428(7) 1 d P A 1
H21L H -0.0775 0.1486 0.4504 0.106 Uiso 0.428(7) 1 calc PR A 1
H21M H -0.0011 0.1771 0.4433 0.106 Uiso 0.428(7) 1 calc PR A 1
H21N H -0.0139 0.0655 0.4620 0.106 Uiso 0.428(7) 1 calc PR A 1
C215 C -0.1303(14) 0.124(3) 0.3453(11) 0.157(15) Uani 0.428(7) 1 d P A 1
H21O H -0.1716 0.1064 0.3570 0.235 Uiso 0.428(7) 1 calc PR A 1
H21P H -0.1372 0.0936 0.3104 0.235 Uiso 0.428(7) 1 calc PR A 1
H21Q H -0.1279 0.1983 0.3424 0.235 Uiso 0.428(7) 1 calc PR A 1
N4' N -0.0105(12) -0.052(2) 0.2624(11) 0.094(7) Uani 0.572(7) 1 d P A 2
N5' N -0.0305(3) -0.1259(4) 0.3632(2) 0.1028(17) Uani 0.57 1 d P A 2
N6' N -0.0669(2) 0.0899(4) 0.38176(18) 0.0864(15) Uani 0.57 1 d P A 2
C21' C -0.0248(9) -0.1564(12) 0.2758(6) 0.120(5) Uani 0.572(7) 1 d P A 2
H21R H -0.0515 -0.1917 0.2418 0.143 Uiso 0.572(7) 1 calc PR A 2
H21S H 0.0231 -0.1908 0.2914 0.143 Uiso 0.572(7) 1 calc PR A 2
C22' C -0.0622(5) -0.1704(6) 0.3090(4) 0.150(3) Uani 0.57 1 d P A 2
H22C H -0.0678 -0.2442 0.3129 0.180 Uiso 0.572(7) 1 calc PR A 2
H22D H -0.1119 -0.1419 0.2920 0.180 Uiso 0.572(7) 1 calc PR A 2
C23' C -0.0868(5) -0.0949(7) 0.3843(5) 0.153(4) Uani 0.57 1 d P A 2
H23C H -0.0664 -0.1018 0.4237 0.184 Uiso 0.572(7) 1 calc PR A 2
H23D H -0.1275 -0.1442 0.3714 0.184 Uiso 0.572(7) 1 calc PR A 2
C24' C -0.1184(6) 0.0065(11) 0.3724(6) 0.099(4) Uani 0.572(7) 1 d P A 2
H24C H -0.1502 0.0083 0.3343 0.119 Uiso 0.572(7) 1 calc PR A 2
H24D H -0.1501 0.0180 0.3943 0.119 Uiso 0.572(7) 1 calc PR A 2
C221 C -0.0824(9) -0.0077(19) 0.2272(6) 0.144(8) Uani 0.572(7) 1 d P A 2
H22E H -0.1006 -0.0462 0.1937 0.215 Uiso 0.572(7) 1 calc PR A 2
H22F H -0.0750 0.0631 0.2193 0.215 Uiso 0.572(7) 1 calc PR A 2
H22G H -0.1182 -0.0111 0.2458 0.215 Uiso 0.572(7) 1 calc PR A 2
C222 C 0.0398(17) -0.068(3) 0.2354(10) 0.182(13) Uani 0.572(7) 1 d P A 2
H22H H 0.0760 -0.1189 0.2548 0.274 Uiso 0.572(7) 1 calc PR A 2
H22I H 0.0648 -0.0044 0.2338 0.274 Uiso 0.572(7) 1 calc PR A 2
H22J H 0.0137 -0.0923 0.1990 0.274 Uiso 0.572(7) 1 calc PR A 2
C223 C 0.0195(5) -0.1961(5) 0.3994(4) 0.146(3) Uani 0.57 1 d P A 2
H22K H 0.0545 -0.1584 0.4288 0.219 Uiso 0.572(7) 1 calc PR A 2
H22L H 0.0460 -0.2342 0.3800 0.219 Uiso 0.572(7) 1 calc PR A 2
H22M H -0.0082 -0.2432 0.4138 0.219 Uiso 0.572(7) 1 calc PR A 2
C224 C -0.0464(11) 0.1583(18) 0.4259(10) 0.168(12) Uani 0.572(7) 1 d P A 2
H22N H -0.0891 0.1728 0.4366 0.252 Uiso 0.572(7) 1 calc PR A 2
H22O H -0.0283 0.2215 0.4155 0.252 Uiso 0.572(7) 1 calc PR A 2
H22P H -0.0077 0.1277 0.4561 0.252 Uiso 0.572(7) 1 calc PR A 2
C225 C -0.1050(12) 0.174(2) 0.3421(11) 0.172(11) Uani 0.572(7) 1 d P A 2
H22Q H -0.1101 0.1530 0.3056 0.258 Uiso 0.572(7) 1 calc PR A 2
H22R H -0.0756 0.2362 0.3511 0.258 Uiso 0.572(7) 1 calc PR A 2
H22S H -0.1536 0.1870 0.3444 0.258 Uiso 0.572(7) 1 calc PR A 2
C1T C 0.2938(3) -0.0267(5) 0.7678(3) 0.109(2) Uani 1 1 d . . .
H1T H 0.2988 -0.0435 0.7344 0.131 Uiso 1 1 calc R . .
C2T C 0.2948(4) 0.0653(7) 0.7801(4) 0.138(3) Uani 1 1 d . . .
H2T H 0.2986 0.1168 0.7561 0.165 Uiso 1 1 calc R . .
C3T C 0.2901(4) 0.0897(8) 0.8309(4) 0.145(3) Uani 1 1 d . . .
H3T H 0.2920 0.1595 0.8400 0.175 Uiso 1 1 calc R . .
C4T C 0.2835(4) 0.0268(11) 0.8656(3) 0.160(4) Uani 1 1 d . . .
H4T H 0.2813 0.0467 0.8994 0.192 Uiso 1 1 calc R . .
C5T C 0.2795(3) -0.0792(7) 0.8481(3) 0.120(2) Uani 1 1 d . . .
H5T H 0.2724 -0.1309 0.8707 0.144 Uiso 1 1 calc R . .
C6T C 0.2858(3) -0.1051(5) 0.8001(4) 0.128(3) Uani 1 1 d . . .
C7T C 0.2812(4) -0.1999(5) 0.7822(5) 0.225(6) Uani 1 1 d . . .
H7T1 H 0.3262 -0.2365 0.8019 0.338 Uiso 1 1 calc R . .
H7T2 H 0.2747 -0.1995 0.7440 0.338 Uiso 1 1 calc R . .
H7T3 H 0.2392 -0.2336 0.7877 0.338 Uiso 1 1 calc R . .
C1S C 0.4725(8) 0.1787(11) 0.8293(7) 0.085(4) Uani 0.545(13) 1 d PD B 1
H1S H 0.4477 0.1379 0.8473 0.102 Uiso 0.545(13) 1 calc PR B 1
C2S C 0.4576(7) 0.2804(12) 0.8224(6) 0.101(7) Uani 0.545(13) 1 d PD B 1
H2S H 0.4230 0.3100 0.8361 0.121 Uiso 0.545(13) 1 calc PR B 1
C3S C 0.4923(13) 0.3396(9) 0.7957(12) 0.110(9) Uani 0.545(13) 1 d PD B 1
H3S H 0.4803 0.4093 0.7897 0.133 Uiso 0.545(13) 1 calc PR B 1
C4S C 0.5447(15) 0.2971(11) 0.7779(12) 0.091(7) Uani 0.545(13) 1 d PD B 1
H4S H 0.5709 0.3379 0.7610 0.110 Uiso 0.545(13) 1 calc PR B 1
C5S C 0.5586(9) 0.1950(9) 0.7849(7) 0.059(3) Uani 0.545(13) 1 d PD B 1
H5S H 0.5939 0.1654 0.7717 0.071 Uiso 0.545(13) 1 calc PR B 1
C6S C 0.5234(8) 0.1359(9) 0.8100(6) 0.079(5) Uani 0.545(13) 1 d PD B 1
C7S C 0.5391(7) 0.0255(7) 0.8172(5) 0.110(6) Uani 0.545(13) 1 d PD B 1
H7S1 H 0.5084 -0.0048 0.8360 0.164 Uiso 0.545(13) 1 calc PR B 1
H7S2 H 0.5909 0.0153 0.8384 0.164 Uiso 0.545(13) 1 calc PR B 1
H7S3 H 0.5283 -0.0067 0.7821 0.164 Uiso 0.545(13) 1 calc PR B 1
C1S' C 0.4637(11) 0.2191(10) 0.8234(10) 0.074(5) Uani 0.455(13) 1 d PDU B 2
H1S' H 0.4260 0.2152 0.8388 0.089 Uiso 0.455(13) 1 calc PR B 2
C2S' C 0.4782(16) 0.3095(12) 0.8035(13) 0.099(8) Uani 0.455(13) 1 d PD B 2
H2S' H 0.4523 0.3689 0.8066 0.119 Uiso 0.455(13) 1 calc PR B 2
C3S' C 0.5302(16) 0.3137(15) 0.7792(13) 0.112(12) Uani 0.455(13) 1 d PD B 2
H3S' H 0.5377 0.3747 0.7628 0.135 Uiso 0.455(13) 1 calc PR B 2
C4S' C 0.5715(12) 0.2296(18) 0.7786(11) 0.109(9) Uani 0.455(13) 1 d PD B 2
H4S' H 0.6104 0.2339 0.7646 0.131 Uiso 0.455(13) 1 calc PR B 2
C5S' C 0.5566(8) 0.1392(12) 0.7984(7) 0.080(5) Uani 0.455(13) 1 d PDU B 2
H5S' H 0.5836 0.0803 0.7961 0.096 Uiso 0.455(13) 1 calc PR B 2
C6S' C 0.5040(11) 0.1332(9) 0.8212(9) 0.070(5) Uani 0.455(13) 1 d PDU B 2
C7S' C 0.4889(8) 0.0381(9) 0.8444(6) 0.108(5) Uani 0.455(13) 1 d PD B 2
H7S4 H 0.4490 0.0488 0.8587 0.161 Uiso 0.455(13) 1 calc PR B 2
H7S5 H 0.5330 0.0163 0.8734 0.161 Uiso 0.455(13) 1 calc PR B 2
H7S6 H 0.4745 -0.0143 0.8166 0.161 Uiso 0.455(13) 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Sn1 P1 97.71(3) . . ?
P3 Sn1 Sn2 95.866(18) . . ?
P1 Sn1 Sn2 51.891(19) . . ?
P3 Sn1 Sn3 51.936(18) . . ?
P1 Sn1 Sn3 98.639(19) . . ?
Sn2 Sn1 Sn3 59.169(6) . . ?
P3 Sn1 Na2 110.36(3) . . ?
P1 Sn1 Na2 116.18(4) . . ?
Sn2 Sn1 Na2 68.69(3) . . ?
Sn3 Sn1 Na2 63.59(3) . . ?
P2 Sn2 P1 97.49(3) . . ?
P2 Sn2 Sn3 52.446(19) . . ?
P1 Sn2 Sn3 99.578(19) . . ?
P2 Sn2 Sn1 96.835(18) . . ?
P1 Sn2 Sn1 51.521(18) . . ?
Sn3 Sn2 Sn1 60.668(6) . . ?
P2 Sn2 Na2 110.94(3) . . ?
P1 Sn2 Na2 104.23(3) . . ?
Sn3 Sn2 Na2 59.58(2) . . ?
Sn1 Sn2 Na2 56.29(2) . . ?
P2 Sn3 P3 93.10(2) . . ?
P2 Sn3 Sn2 52.003(19) . . ?
P3 Sn3 Sn2 96.068(19) . . ?
P2 Sn3 Sn1 96.126(19) . . ?
P3 Sn3 Sn1 51.145(18) . . ?
Sn2 Sn3 Sn1 60.163(6) . . ?
P2 Sn3 Na2 117.88(3) . . ?
P3 Sn3 Na2 105.12(3) . . ?
Sn2 Sn3 Na2 67.10(3) . . ?
Sn1 Sn3 Na2 58.68(2) . . ?
P2 Sn3 Na1 50.89(2) . . ?
P3 Sn3 Na1 50.58(2) . . ?
Sn2 Sn3 Na1 88.121(19) . . ?
Sn1 Sn3 Na1 87.330(19) . . ?
Na2 Sn3 Na1 144.50(3) . . ?
C10 P1 Sn1 97.24(10) . . ?
C10 P1 Sn2 94.37(10) . . ?
Sn1 P1 Sn2 76.59(2) . . ?
C20 P2 Sn2 97.48(10) . . ?
C20 P2 Sn3 99.73(10) . . ?
Sn2 P2 Sn3 75.55(2) . . ?
C20 P2 Na1 139.09(10) . . ?
Sn2 P2 Na1 122.95(4) . . ?
Sn3 P2 Na1 85.92(3) . . ?
C30 P3 Sn1 99.38(9) . . ?
C30 P3 Sn3 99.01(10) . . ?
Sn1 P3 Sn3 76.92(2) . . ?
C30 P3 Na1 136.59(10) . . ?
Sn1 P3 Na1 123.57(4) . . ?
Sn3 P3 Na1 86.10(3) . . ?
N3 Na1 N1 108.69(10) . . ?
N3 Na1 N2 74.90(9) . . ?
N1 Na1 N2 73.34(9) . . ?
N3 Na1 P3 108.88(7) . . ?
N1 Na1 P3 97.98(7) . . ?
N2 Na1 P3 171.32(8) . . ?
N3 Na1 P2 107.87(8) . . ?
N1 Na1 P2 141.90(9) . . ?
N2 Na1 P2 106.61(7) . . ?
P3 Na1 P2 79.96(3) . . ?
N3 Na1 Sn3 96.19(7) . . ?
N1 Na1 Sn3 140.05(8) . . ?
N2 Na1 Sn3 145.08(8) . . ?
P3 Na1 Sn3 43.32(2) . . ?
P2 Na1 Sn3 43.18(2) . . ?
N5 Na2 N4' 75.5(8) . . ?
N5 Na2 N6 75.27(17) . . ?
N4' Na2 N6 112.5(5) . . ?
N5 Na2 N4 80.1(8) . . ?
N4' Na2 N4 12.1(11) . . ?
N6 Na2 N4 103.6(6) . . ?
N5 Na2 C21' 49.7(3) . . ?
N4' Na2 C21' 27.9(8) . . ?
N6 Na2 C21' 108.2(3) . . ?
N4 Na2 C21' 36.8(9) . . ?
N5 Na2 C24 47.6(5) . . ?
N4' Na2 C24 107.8(8) . . ?
N6 Na2 C24 29.8(5) . . ?
N4 Na2 C24 104.4(7) . . ?
C21' Na2 C24 90.9(4) . . ?
N5 Na2 Sn1 159.90(15) . . ?
N4' Na2 Sn1 110.9(8) . . ?
N6 Na2 Sn1 116.88(12) . . ?
N4 Na2 Sn1 110.2(8) . . ?
C21' Na2 Sn1 130.7(3) . . ?
C24 Na2 Sn1 138.4(4) . . ?
N5 Na2 Sn3 106.67(14) . . ?
N4' Na2 Sn3 149.3(5) . . ?
N6 Na2 Sn3 97.32(11) . . ?
N4 Na2 Sn3 159.0(6) . . ?
C21' Na2 Sn3 135.6(4) . . ?
C24 Na2 Sn3 94.3(4) . . ?
Sn1 Na2 Sn3 57.73(2) . . ?
N5 Na2 Sn2 106.18(14) . . ?
N4' Na2 Sn2 96.2(5) . . ?
N6 Na2 Sn2 150.26(11) . . ?
N4 Na2 Sn2 105.9(6) . . ?
C21' Na2 Sn2 93.5(3) . . ?
C24 Na2 Sn2 134.4(5) . . ?
Sn1 Na2 Sn2 55.02(2) . . ?
Sn3 Na2 Sn2 53.32(2) . . ?
C112 N1 C111 109.0(3) . . ?
C112 N1 C11 110.8(3) . . ?
C111 N1 C11 111.6(3) . . ?
C112 N1 Na1 113.2(2) . . ?
C111 N1 Na1 103.3(2) . . ?
C11 N1 Na1 108.8(2) . . ?
C12 N2 C113 110.1(3) . . ?
C12 N2 C13 111.5(3) . . ?
C113 N2 C13 110.2(3) . . ?
C12 N2 Na1 108.48(19) . . ?
C113 N2 Na1 109.71(19) . . ?
C13 N2 Na1 106.76(18) . . ?
C114 N3 C115 108.6(3) . . ?
C114 N3 C14 111.5(3) . . ?
C115 N3 C14 110.8(3) . . ?
C114 N3 Na1 111.8(2) . . ?
C115 N3 Na1 110.1(2) . . ?
C14 N3 Na1 104.0(2) . . ?
C19 C10 C15 109.4(3) . . ?
C19 C10 P1 110.9(2) . . ?
C15 C10 P1 112.1(2) . . ?
C16 C15 C10 111.6(3) . . ?
C17 C16 C15 111.5(3) . . ?
C18 C17 C16 111.2(3) . . ?
C17 C18 C19 111.1(3) . . ?
C18 C19 C10 111.7(3) . . ?
C25 C20 C29 110.0(3) . . ?
C25 C20 P2 112.7(2) . . ?
C29 C20 P2 110.1(2) . . ?
C20 C25 C26 111.8(3) . . ?
C27 C26 C25 111.5(3) . . ?
C28 C27 C26 110.6(3) . . ?
C27 C28 C29 111.3(3) . . ?
C20 C29 C28 111.9(3) . . ?
C39 C30 C35 110.0(3) . . ?
C39 C30 P3 110.6(2) . . ?
C35 C30 P3 111.4(2) . . ?
C30 C35 C36 111.7(3) . . ?
C37 C36 C35 110.9(3) . . ?
C38 C37 C36 111.3(3) . . ?
C37 C38 C39 111.1(3) . . ?
C30 C39 C38 112.1(3) . . ?
N1 C11 C12 113.0(3) . . ?
N2 C12 C11 113.3(3) . . ?
N2 C13 C14 112.5(3) . . ?
N3 C14 C13 113.4(3) . . ?
C21 N4 C211 111(2) . . ?
C21 N4 C212 125(3) . . ?
C211 N4 C212 94(3) . . ?
C21 N4 Na2 107(2) . . ?
C211 N4 Na2 118(2) . . ?
C212 N4 Na2 102.4(14) . . ?
C23 N5 C213 110.4(7) . . ?
C23 N5 C22 111.6(7) . . ?
C213 N5 C22 110.9(6) . . ?
C23 N5 Na2 108.1(4) . . ?
C213 N5 Na2 110.1(4) . . ?
C22 N5 Na2 105.6(4) . . ?
C215 N6 C214 124.5(16) . . ?
C215 N6 C24 109.4(15) . . ?
C214 N6 C24 83.9(12) . . ?
C215 N6 Na2 120.6(13) . . ?
C214 N6 Na2 110.4(6) . . ?
C24 N6 Na2 96.2(8) . . ?
N4 C21 C22 117.5(17) . . ?
N5 C22 C21 119.6(6) . . ?
C24 C23 N5 118.7(9) . . ?
C23 C24 N6 125.4(14) . . ?
C23 C24 Na2 83.0(8) . . ?
N6 C24 Na2 54.0(5) . . ?
C222 N4' C21' 102(2) . . ?
C222 N4' C221 113(2) . . ?
C21' N4' C221 108(2) . . ?
C222 N4' Na2 118.0(17) . . ?
C21' N4' Na2 100.7(15) . . ?
C221 N4' Na2 113.1(16) . . ?
N4' C21' Na2 51.4(11) . . ?
C2T C1T C6T 124.0(9) . . ?
C1T C2T C3T 117.7(9) . . ?
C4T C3T C2T 126.3(10) . . ?
C3T C4T C5T 113.5(8) . . ?
C6T C5T C4T 121.5(8) . . ?
C7T C6T C5T 123.5(10) . . ?
C7T C6T C1T 119.4(10) . . ?
C5T C6T C1T 117.0(7) . . ?
C2S C1S C6S 119.7(8) . . ?
C1S C2S C3S 120.6(7) . . ?
C2S C3S C4S 119.5(7) . . ?
C5S C4S C3S 119.2(8) . . ?
C6S C5S C4S 121.6(7) . . ?
C5S C6S C1S 119.4(7) . . ?
C5S C6S C7S 121.0(9) . . ?
C1S C6S C7S 119.6(11) . . ?
C2S' C1S' C6S' 120.1(8) . . ?
C3S' C2S' C1S' 119.7(7) . . ?
C2S' C3S' C4S' 119.9(8) . . ?
C3S' C4S' C5S' 120.0(8) . . ?
C6S' C5S' C4S' 120.6(8) . . ?
C5S' C6S' C1S' 119.5(8) . . ?
C5S' C6S' C7S' 121.6(11) . . ?
C1S' C6S' C7S' 118.9(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P3 2.5570(8) . ?
Sn1 P1 2.5611(8) . ?
Sn1 Sn2 3.1824(3) . ?
Sn1 Sn3 3.1983(3) . ?
Sn1 Na2 3.2312(13) . ?
Sn2 P2 2.5636(8) . ?
Sn2 P1 2.5742(8) . ?
Sn2 Sn3 3.1502(3) . ?
Sn2 Na2 3.6186(15) . ?
Sn3 P2 2.5790(8) . ?
Sn3 P3 2.5852(8) . ?
Sn3 Na2 3.3875(13) . ?
Sn3 Na1 3.7591(11) . ?
P1 C10 1.896(3) . ?
P2 C20 1.891(3) . ?
P2 Na1 2.9243(13) . ?
P3 C30 1.888(3) . ?
P3 Na1 2.9105(13) . ?
Na1 N3 2.469(3) . ?
Na1 N1 2.484(3) . ?
Na1 N2 2.494(3) . ?
Na2 N5 2.423(4) . ?
Na2 N4' 2.46(3) . ?
Na2 N6 2.513(4) . ?
Na2 N4 2.53(3) . ?
Na2 C21' 3.087(10) . ?
Na2 C24 3.089(14) . ?
N1 C112 1.464(4) . ?
N1 C111 1.465(5) . ?
N1 C11 1.469(4) . ?
N2 C12 1.469(4) . ?
N2 C113 1.470(4) . ?
N2 C13 1.470(4) . ?
N3 C114 1.454(5) . ?
N3 C115 1.459(4) . ?
N3 C14 1.467(4) . ?
C10 C19 1.529(4) . ?
C10 C15 1.532(4) . ?
C15 C16 1.527(5) . ?
C16 C17 1.524(5) . ?
C17 C18 1.517(5) . ?
C18 C19 1.517(5) . ?
C20 C25 1.516(4) . ?
C20 C29 1.523(4) . ?
C25 C26 1.527(5) . ?
C26 C27 1.523(6) . ?
C27 C28 1.507(6) . ?
C28 C29 1.528(4) . ?
C30 C39 1.525(4) . ?
C30 C35 1.529(4) . ?
C35 C36 1.530(4) . ?
C36 C37 1.516(6) . ?
C37 C38 1.499(6) . ?
C38 C39 1.538(5) . ?
C11 C12 1.518(5) . ?
C13 C14 1.511(5) . ?
N4 C21 1.37(4) . ?
N4 C211 1.42(4) . ?
N4 C212 1.47(5) . ?
N5 C23 1.444(9) . ?
N5 C213 1.445(9) . ?
N5 C22 1.480(9) . ?
N6 C215 1.36(3) . ?
N6 C214 1.50(2) . ?
N6 C24 1.54(2) . ?
C21 C22 1.70(3) . ?
C23 C24 1.24(2) . ?
N4' C222 1.41(4) . ?
N4' C21' 1.47(3) . ?
N4' C221 1.51(2) . ?
C1T C2T 1.255(9) . ?
C1T C6T 1.384(9) . ?
C2T C3T 1.418(11) . ?
C3T C4T 1.277(12) . ?
C4T C5T 1.468(12) . ?
C5T C6T 1.362(10) . ?
C6T C7T 1.331(9) . ?
C1S C2S 1.372(11) . ?
C1S C6S 1.378(11) . ?
C2S C3S 1.373(12) . ?
C3S C4S 1.375(11) . ?
C4S C5S 1.375(12) . ?
C5S C6S 1.352(15) . ?
C6S C7S 1.487(13) . ?
C1S' C2S' 1.372(11) . ?
C1S' C6S' 1.390(11) . ?
C2S' C3S' 1.369(12) . ?
C3S' C4S' 1.372(11) . ?
C4S' C5S' 1.373(12) . ?
C5S' C6S' 1.351(17) . ?
C6S' C7S' 1.472(15) . ?
