# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 182/1261

data_1

_chemical_name_systematic          
;6,6-Bis(3-dimethylaminopropyl)-2,2,6-triphenyl-
1,3,5-trioxa-2-sila-4-stanna-6-boracyclohexane
;
_chemical_name_common              '?'
_chemical_formula_moiety           'C28 H39 B1 N2 O3 Si1 Sn1'
_chemical_formula_sum              'C30 H52 B1 N2 O3 Si1 Sn1'
_chemical_formula_weight            609.20
_chemical_melting_point            '405'

_ccdc_compound_id                  11
_ccdc_biological_activity          '?'
_ccdc_polymorph                    '?'

_ccdc_chemdiag_type                ChemDraw

_exptl_crystal_density_diffrn       1.355
_exptl_crystal_colour              'colourless'

      #-----------------------------------------------------------------

      #5    Other data relating to the structure determination and refinement

_diffrn_radiation_type             'MoK\a'            
_diffrn_measurement_device         'Enraf Nonius KAPPACCD diffractometer'
_ccdc_temp_data_collection          291
_ccdc_ls_R_squared                  ?
_refine_ls_abs_structure_details   '?'
_ccdc_disorder                     '?'
_ccdc_comments                     '?'

      #-----------------------------------------------------------------

      #6    Include your "standard" CIF file here
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.630(1) 
_cell_length_b                    17.201(1) 
_cell_length_c                    17.300(1) 
_cell_angle_alpha                 100.001(1) 
_cell_angle_beta                  90.737(1) 
_cell_angle_gamma                 104.343(1) 
_cell_volume                      3012.9(4) 
_cell_formula_units_Z             4 
 
 
_refine_ls_number_reflns          10578 
_refine_ls_number_parameters      696 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0521 
_refine_ls_R_factor_gt            0.0311 
_refine_ls_wR_factor_ref          0.0796 
_refine_ls_wR_factor_gt           0.0735 
_refine_ls_goodness_of_fit_ref    0.999 
_refine_ls_restrained_S_all       0.999 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sn1 Sn -0.081826(18) -0.037968(12) 0.266827(11) 0.05571(7) Uani 1 1 d . . . 
Si1 Si 0.19784(8) -0.05060(5) 0.19991(5) 0.05632(19) Uani 1 1 d . . . 
O1 O 0.05064(18) -0.04717(13) 0.18386(11) 0.0640(5) Uani 1 1 d . . . 
O2 O 0.20869(18) -0.09654(13) 0.27483(11) 0.0625(5) Uani 1 1 d . . . 
O3 O 0.00415(19) -0.10077(13) 0.33333(11) 0.0652(5) Uani 1 1 d . . . 
N1 N -0.2503(3) -0.05541(18) 0.38045(17) 0.0777(8) Uani 1 1 d . . . 
N2 N -0.1495(3) 0.0511(2) 0.17325(19) 0.0853(8) Uani 1 1 d . . . 
B1 B 0.1211(3) -0.1164(2) 0.33099(19) 0.0539(8) Uani 1 1 d . . . 
C1 C -0.2398(3) -0.1359(2) 0.2137(2) 0.0830(10) Uani 1 1 d . . . 
H1A H -0.2712 -0.1227 0.1660 0.146(3) Uiso 1 1 calc R . . 
H1B H -0.2084 -0.1845 0.1988 0.146(3) Uiso 1 1 calc R . . 
C2 C -0.3526(5) -0.1550(3) 0.2660(3) 0.154(2) Uani 1 1 d . . . 
H2A H -0.4150 -0.1254 0.2541 0.146(3) Uiso 1 1 calc R . . 
H2B H -0.3950 -0.2127 0.2516 0.146(3) Uiso 1 1 calc R . . 
C3 C -0.3250(5) -0.1370(3) 0.3482(3) 0.1110(15) Uani 1 1 d . . . 
H3A H -0.2784 -0.1751 0.3618 0.146(3) Uiso 1 1 calc R . . 
H3B H -0.4069 -0.1469 0.3735 0.146(3) Uiso 1 1 calc R . . 
C4 C -0.1876(4) -0.0547(3) 0.4570(2) 0.1079(14) Uani 1 1 d . . . 
H4A H -0.1377 -0.0004 0.4784 0.146(3) Uiso 1 1 calc R . . 
H4B H -0.1311 -0.0909 0.4502 0.146(3) Uiso 1 1 calc R . . 
H4C H -0.2530 -0.0725 0.4924 0.146(3) Uiso 1 1 calc R . . 
C5 C -0.3285(4) 0.0034(3) 0.3913(3) 0.1124(14) Uani 1 1 d . . . 
H5A H -0.2742 0.0565 0.4128 0.146(3) Uiso 1 1 calc R . . 
H5B H -0.3950 -0.0121 0.4268 0.146(3) Uiso 1 1 calc R . . 
H5C H -0.3682 0.0047 0.3416 0.146(3) Uiso 1 1 calc R . . 
C11 C -0.0026(3) 0.08366(19) 0.32789(19) 0.0747(9) Uani 1 1 d . . . 
H11A H -0.0340 0.0886 0.3805 0.146(3) Uiso 1 1 calc R . . 
H11B H 0.0912 0.0936 0.3330 0.146(3) Uiso 1 1 calc R . . 
C12 C -0.0354(5) 0.1483(2) 0.2891(3) 0.1153(15) Uani 1 1 d . . . 
H12A H -0.1152 0.1591 0.3094 0.146(3) Uiso 1 1 calc R . . 
H12B H 0.0331 0.1982 0.3036 0.146(3) Uiso 1 1 calc R . . 
C13 C -0.0519(5) 0.1272(3) 0.2023(3) 0.1150(15) Uani 1 1 d . . . 
H13A H -0.0763 0.1712 0.1826 0.146(3) Uiso 1 1 calc R . . 
H13B H 0.0309 0.1229 0.1815 0.146(3) Uiso 1 1 calc R . . 
C14 C -0.2811(5) 0.0582(4) 0.1808(3) 0.146(2) Uani 1 1 d . . . 
H14A H -0.3405 0.0062 0.1614 0.146(3) Uiso 1 1 calc R . . 
H14B H -0.2960 0.0975 0.1509 0.146(3) Uiso 1 1 calc R . . 
H14C H -0.2948 0.0757 0.2352 0.146(3) Uiso 1 1 calc R . . 
C15 C -0.1291(5) 0.0235(3) 0.0897(2) 0.1271(17) Uani 1 1 d . . . 
H15A H -0.0411 0.0194 0.0844 0.146(3) Uiso 1 1 calc R . . 
H15B H -0.1453 0.0621 0.0593 0.146(3) Uiso 1 1 calc R . . 
H15C H -0.1878 -0.0289 0.0709 0.146(3) Uiso 1 1 calc R . . 
C21 C 0.3140(3) 0.05268(19) 0.22560(18) 0.0634(8) Uani 1 1 d . . . 
C22 C 0.3880(3) 0.0778(2) 0.2952(2) 0.0858(10) Uani 1 1 d . . . 
H22 H 0.3816 0.0423 0.3306 0.112(2) Uiso 1 1 calc R . . 
C23 C 0.4721(4) 0.1551(3) 0.3140(3) 0.1174(16) Uani 1 1 d . . . 
H23 H 0.5212 0.1710 0.3616 0.112(2) Uiso 1 1 calc R . . 
C24 C 0.4825(5) 0.2077(3) 0.2623(4) 0.127(2) Uani 1 1 d . . . 
H24 H 0.5397 0.2593 0.2744 0.112(2) Uiso 1 1 calc R . . 
C25 C 0.4106(5) 0.1853(3) 0.1941(4) 0.1158(16) Uani 1 1 d . . . 
H25 H 0.4174 0.2217 0.1594 0.112(2) Uiso 1 1 calc R . . 
C26 C 0.3262(4) 0.1082(2) 0.1748(2) 0.0877(10) Uani 1 1 d . . . 
H26 H 0.2770 0.0934 0.1272 0.112(2) Uiso 1 1 calc R . . 
C31 C 0.2534(3) -0.10858(18) 0.11155(16) 0.0609(7) Uani 1 1 d . . . 
C32 C 0.3763(3) -0.0854(3) 0.0850(2) 0.0931(12) Uani 1 1 d . . . 
H32 H 0.4341 -0.0386 0.1123 0.112(2) Uiso 1 1 calc R . . 
C33 C 0.4173(4) -0.1288(3) 0.0193(2) 0.1086(14) Uani 1 1 d . . . 
H33 H 0.5010 -0.1108 0.0034 0.112(2) Uiso 1 1 calc R . . 
C34 C 0.3362(5) -0.1968(3) -0.0214(2) 0.0965(12) Uani 1 1 d . . . 
H34 H 0.3640 -0.2267 -0.0649 0.112(2) Uiso 1 1 calc R . . 
C35 C 0.2130(4) -0.2217(2) 0.0018(2) 0.0922(11) Uani 1 1 d . . . 
H35 H 0.1563 -0.2685 -0.0264 0.112(2) Uiso 1 1 calc R . . 
C36 C 0.1714(3) -0.1779(2) 0.0668(2) 0.0777(9) Uani 1 1 d . . . 
H36 H 0.0862 -0.1953 0.0809 0.112(2) Uiso 1 1 calc R . . 
C41 C 0.1671(3) -0.16052(16) 0.39508(15) 0.0541(7) Uani 1 1 d . . . 
C42 C 0.2968(3) -0.1580(2) 0.40831(18) 0.0691(8) Uani 1 1 d . . . 
H42 H 0.3583 -0.1296 0.3788 0.112(2) Uiso 1 1 calc R . . 
C43 C 0.3380(4) -0.1966(2) 0.4642(2) 0.0856(10) Uani 1 1 d . . . 
H43 H 0.4260 -0.1934 0.4721 0.112(2) Uiso 1 1 calc R . . 
C44 C 0.2490(4) -0.2395(2) 0.5079(2) 0.0839(10) Uani 1 1 d . . . 
H44 H 0.2761 -0.2659 0.5450 0.112(2) Uiso 1 1 calc R . . 
C45 C 0.1199(4) -0.2431(2) 0.4963(2) 0.0847(10) Uani 1 1 d . . . 
H45 H 0.0591 -0.2721 0.5258 0.112(2) Uiso 1 1 calc R . . 
C46 C 0.0790(3) -0.20373(19) 0.44078(18) 0.0708(8) Uani 1 1 d . . . 
H46 H -0.0090 -0.2063 0.4341 0.112(2) Uiso 1 1 calc R . . 
Sn1' Sn -0.253742(18) -0.513442(12) 0.242923(11) 0.05477(7) Uani 1 1 d . . . 
Si1' Si -0.55707(9) -0.53999(7) 0.18689(5) 0.0746(3) Uani 1 1 d . . . 
O1' O -0.4068(2) -0.52248(18) 0.16880(12) 0.0911(8) Uani 1 1 d . B . 
O2' O -0.5861(2) -0.56908(18) 0.27189(12) 0.0859(7) Uani 1 1 d . B . 
O3' O -0.3735(2) -0.55805(15) 0.32567(12) 0.0780(6) Uani 1 1 d . B . 
N2' N -0.1277(3) -0.4431(2) 0.13193(16) 0.0812(8) Uani 1 1 d . B . 
B1' B -0.5024(4) -0.5774(2) 0.32926(19) 0.0648(9) Uani 1 1 d . . . 
C1' C -0.2055(5) -0.6217(3) 0.1915(4) 0.1216(17) Uani 1 1 d . B . 
H1'1 H -0.2881 -0.6621 0.1791 0.146(3) Uiso 1 1 calc R A 1 
H1'2 H -0.1717 -0.6115 0.1414 0.146(3) Uiso 1 1 calc R A 1 
N1' N -0.0773(15) -0.5476(9) 0.3319(9) 0.092(3) Uani 0.50 1 d P B 1 
C2' C -0.132(2) -0.6580(11) 0.2188(15) 0.191(11) Uani 0.50 1 d P B 1 
H2'1 H -0.1716 -0.7161 0.2059 0.146(3) Uiso 0.50 1 calc PR B 1 
H2'2 H -0.0510 -0.6477 0.1922 0.146(3) Uiso 0.50 1 calc PR B 1 
C3' C -0.1067(18) -0.6406(10) 0.2861(13) 0.119(5) Uani 0.50 1 d P B 1 
H3'1 H -0.0312 -0.6603 0.2963 0.146(3) Uiso 0.50 1 calc PR B 1 
H3'2 H -0.1783 -0.6719 0.3110 0.146(3) Uiso 0.50 1 calc PR B 1 
C4' C -0.1225(18) -0.5546(14) 0.4061(11) 0.162(10) Uani 0.50 1 d P B 1 
H4'1 H -0.1080 -0.5012 0.4380 0.146(3) Uiso 0.50 1 calc PR B 1 
H4'2 H -0.0769 -0.5866 0.4303 0.146(3) Uiso 0.50 1 calc PR B 1 
H4'3 H -0.2139 -0.5807 0.4012 0.146(3) Uiso 0.50 1 calc PR B 1 
C5' C 0.0346(17) -0.4533(10) 0.3593(12) 0.118(5) Uani 0.50 1 d P B 1 
H5'1 H 0.0827 -0.4395 0.3149 0.146(3) Uiso 0.50 1 calc PR B 1 
H5'2 H 0.0935 -0.4560 0.4008 0.146(3) Uiso 0.50 1 calc PR B 1 
H5'3 H -0.0106 -0.4123 0.3775 0.146(3) Uiso 0.50 1 calc PR B 1 
N1" N -0.0890(14) -0.5123(8) 0.3580(7) 0.096(4) Uani 0.50 1 d P B 2 
C2" C -0.061(3) -0.6215(18) 0.2497(19) 0.26(3) Uani 0.50 1 d P B 2 
H2"1 H -0.0433 -0.6748 0.2388 0.146(3) Uiso 0.50 1 calc PR B 2 
H2"2 H 0.0135 -0.5815 0.2368 0.146(3) Uiso 0.50 1 calc PR B 2 
C3" C -0.087(2) -0.6006(15) 0.3342(18) 0.185(13) Uani 0.50 1 d P B 2 
H3"1 H -0.0208 -0.6118 0.3663 0.146(3) Uiso 0.50 1 calc PR B 2 
H3"2 H -0.1706 -0.6350 0.3439 0.146(3) Uiso 0.50 1 calc PR B 2 
C4" C -0.1304(19) -0.4962(15) 0.4334(10) 0.265(18) Uani 0.50 1 d P B 2 
H4"1 H -0.2236 -0.5137 0.4321 0.146(3) Uiso 0.50 1 calc PR B 2 
H4"2 H -0.1026 -0.4386 0.4536 0.146(3) Uiso 0.50 1 calc PR B 2 
H4"3 H -0.0937 -0.5251 0.4668 0.146(3) Uiso 0.50 1 calc PR B 2 
C5" C 0.0503(19) -0.4982(11) 0.3365(13) 0.141(8) Uani 0.50 1 d P B 2 
H5"1 H 0.0533 -0.5154 0.2809 0.146(3) Uiso 0.50 1 calc PR B 2 
H5"2 H 0.0935 -0.5291 0.3640 0.146(3) Uiso 0.50 1 calc PR B 2 
H5"3 H 0.0930 -0.4412 0.3509 0.146(3) Uiso 0.50 1 calc PR B 2 
C11' C -0.2041(5) -0.3876(2) 0.2919(2) 0.1088(14) Uani 1 1 d . B . 
H11C H -0.2827 -0.3685 0.2955 0.146(3) Uiso 1 1 calc R . . 
H11D H -0.1663 -0.3801 0.3449 0.146(3) Uiso 1 1 calc R . . 
C12' C -0.1081(7) -0.3356(3) 0.2445(3) 0.172(3) Uani 1 1 d . . . 
H12C H -0.1114 -0.2792 0.2598 0.146(3) Uiso 1 1 calc R B . 
H12D H -0.0210 -0.3386 0.2585 0.146(3) Uiso 1 1 calc R . . 
C13' C -0.1296(6) -0.3579(3) 0.1626(3) 0.1297(18) Uani 1 1 d . B . 
H13C H -0.0634 -0.3218 0.1382 0.146(3) Uiso 1 1 calc R . . 
H13D H -0.2133 -0.3500 0.1478 0.146(3) Uiso 1 1 calc R . . 
C14' C 0.0043(4) -0.4536(3) 0.1226(3) 0.1211(17) Uani 1 1 d . . . 
H14D H 0.0532 -0.4354 0.1723 0.146(3) Uiso 1 1 calc R B . 
H14E H 0.0462 -0.4221 0.0852 0.146(3) Uiso 1 1 calc R . . 
H14F H 0.0001 -0.5102 0.1043 0.146(3) Uiso 1 1 calc R . . 
C15' C -0.2002(4) -0.4701(3) 0.0556(2) 0.1166(16) Uani 1 1 d . . . 
H15D H -0.2866 -0.4629 0.0609 0.146(3) Uiso 1 1 calc R B . 
H15E H -0.2047 -0.5267 0.0370 0.146(3) Uiso 1 1 calc R . . 
H15F H -0.1569 -0.4384 0.0186 0.146(3) Uiso 1 1 calc R . . 
C21' C -0.6140(3) -0.4444(2) 0.19313(19) 0.0736(9) Uani 1 1 d . B . 
C22' C -0.6569(4) -0.4073(3) 0.2618(2) 0.0913(11) Uani 1 1 d . . . 
H22' H -0.6616 -0.4319 0.3058 0.112(2) Uiso 1 1 calc R B . 
C23' C -0.6927(5) -0.3357(3) 0.2667(3) 0.1157(15) Uani 1 1 d . B . 
H23' H -0.7224 -0.3130 0.3135 0.112(2) Uiso 1 1 calc R . . 
C24' C -0.6854(5) -0.2982(3) 0.2057(4) 0.1197(17) Uani 1 1 d . . . 
H24' H -0.7083 -0.2488 0.2103 0.112(2) Uiso 1 1 calc R B . 
C25' C -0.6443(5) -0.3317(4) 0.1354(4) 0.1233(18) Uani 1 1 d . B . 
H25' H -0.6398 -0.3055 0.0924 0.112(2) Uiso 1 1 calc R . . 
C26' C -0.6099(4) -0.4049(3) 0.1299(2) 0.1001(13) Uani 1 1 d . . . 
H26' H -0.5833 -0.4281 0.0823 0.112(2) Uiso 1 1 calc R B . 
C31' C -0.6522(3) -0.6257(2) 0.11085(18) 0.0718(9) Uani 1 1 d . B . 
C32' C -0.7802(4) -0.6657(3) 0.1205(2) 0.0957(12) Uani 1 1 d . . . 
H32' H -0.8213 -0.6475 0.1647 0.112(2) Uiso 1 1 calc R B . 
C33' C -0.8476(4) -0.7321(3) 0.0657(3) 0.1096(14) Uani 1 1 d . B . 
H33' H -0.9330 -0.7579 0.0738 0.112(2) Uiso 1 1 calc R . . 
C34' C -0.7917(5) -0.7598(3) 0.0010(3) 0.1002(12) Uani 1 1 d . . . 
H34' H -0.8379 -0.8041 -0.0357 0.112(2) Uiso 1 1 calc R B . 
C35' C -0.6666(4) -0.7221(3) -0.0099(2) 0.1011(12) Uani 1 1 d . B . 
H35' H -0.6272 -0.7407 -0.0546 0.112(2) Uiso 1 1 calc R . . 
C36' C -0.5974(4) -0.6565(2) 0.0449(2) 0.0839(10) Uani 1 1 d . . . 
H36' H -0.5112 -0.6326 0.0368 0.112(2) Uiso 1 1 calc R B . 
C41' C -0.5686(3) -0.6188(2) 0.39843(16) 0.0652(8) Uani 1 1 d . B . 
C42' C -0.6949(4) -0.6666(3) 0.3897(2) 0.1123(15) Uani 1 1 d . . . 
H42' H -0.7441 -0.6711 0.3435 0.112(2) Uiso 1 1 calc R B . 
C43' C -0.7506(5) -0.7080(3) 0.4476(3) 0.1265(18) Uani 1 1 d . B . 
H43' H -0.8343 -0.7420 0.4388 0.112(2) Uiso 1 1 calc R . . 
C44' C -0.6842(5) -0.6992(3) 0.5162(3) 0.1082(14) Uani 1 1 d . . . 
H44' H -0.7232 -0.7255 0.5557 0.112(2) Uiso 1 1 calc R B . 
C45' C -0.5618(5) -0.6527(3) 0.5281(2) 0.1012(13) Uani 1 1 d . B . 
H45' H -0.5165 -0.6466 0.5760 0.112(2) Uiso 1 1 calc R . . 
C46' C -0.5016(4) -0.6131(2) 0.46893(19) 0.0897(11) Uani 1 1 d . . . 
H46' H -0.4156 -0.5827 0.4773 0.112(2) Uiso 1 1 calc R B . 
 
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 O1 2.0376(19) . Y 
Sn1 O3 2.0541(19) . Y 
Sn1 C1 2.128(3) . Y 
Sn1 C11 2.130(3) . Y 
Sn1 N2 2.620(3) . Y 
Sn1 N1 2.681(3) . Y 
Si1 O1 1.603(2) . Y 
Si1 O2 1.648(2) . Y 
Si1 C31 1.862(3) . Y 
Si1 C21 1.872(3) . Y 
O2 B1 1.381(4) . Y 
O3 B1 1.335(4) . Y 
N1 C3 1.442(5) . ? 
N1 C5 1.451(5) . ? 
N1 C4 1.472(4) . ? 
N2 C14 1.440(5) . ? 
N2 C13 1.458(5) . ? 
N2 C15 1.478(5) . ? 
B1 C41 1.584(4) . Y 
C1 C2 1.517(6) . ? 
C2 C3 1.411(6) . ? 
C11 C12 1.501(5) . ? 
C12 C13 1.480(6) . ? 
C21 C22 1.371(4) . ? 
C21 C26 1.391(5) . ? 
C22 C23 1.388(5) . ? 
C23 C24 1.366(7) . ? 
C24 C25 1.341(7) . ? 
C25 C26 1.387(6) . ? 
C31 C32 1.377(4) . ? 
C31 C36 1.388(4) . ? 
C32 C33 1.384(5) . ? 
C33 C34 1.345(5) . ? 
C34 C35 1.361(5) . ? 
C35 C36 1.383(5) . ? 
C41 C42 1.384(4) . ? 
C41 C46 1.390(4) . ? 
C42 C43 1.387(4) . ? 
C43 C44 1.369(5) . ? 
C44 C45 1.369(5) . ? 
C45 C46 1.389(4) . ? 
Sn1' O1' 2.017(2) . Y 
Sn1' O3' 2.050(2) . Y 
Sn1' C1' 2.105(4) . Y 
Sn1' C11' 2.113(3) . Y 
Sn1' N2' 2.649(3) . Y 
Sn1' N1' 2.650(15) . Y 
Si1' O1' 1.596(2) . Y 
Si1' O2' 1.643(2) . Y 
Si1' C31' 1.865(4) . Y 
Si1' C21' 1.874(4) . Y 
O2' B1' 1.374(4) . Y 
O3' B1' 1.332(4) . Y 
N2' C15' 1.463(4) . ? 
N2' C14' 1.466(5) . ? 
N2' C13' 1.476(6) . ? 
B1' C41' 1.582(5) . Y 
C1' C2' 1.250(19) . ? 
C1' C2" 1.82(4) . ? 
N1' C4' 1.39(3) . ? 
N1' C3' 1.610(19) . ? 
N1' C5' 1.74(2) . ? 
C2' C3' 1.16(3) . ? 
N1" C4" 1.39(2) . ? 
N1" C5" 1.50(3) . ? 
N1" C3" 1.51(3) . ? 
C2" C3" 1.49(4) . ? 
C3" C5" 1.98(3) . ? 
C11' C12' 1.530(6) . ? 
C12' C13' 1.401(6) . ? 
C21' C26' 1.380(5) . ? 
C21' C22' 1.386(5) . ? 
C22' C23' 1.366(6) . ? 
C23' C24' 1.323(7) . ? 
C24' C25' 1.376(7) . ? 
C25' C26' 1.386(7) . ? 
C31' C36' 1.372(5) . ? 
C31' C32' 1.391(5) . ? 
C32' C33' 1.385(6) . ? 
C33' C34' 1.344(6) . ? 
C34' C35' 1.358(6) . ? 
C35' C36' 1.382(5) . ? 
C41' C46' 1.380(4) . ? 
C41' C42' 1.381(5) . ? 
C42' C43' 1.384(5) . ? 
C43' C44' 1.339(6) . ? 
C44' C45' 1.340(6) . ? 
C45' C46' 1.401(5) . ? 
 
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 
O1 Sn1 O3 90.30(8) . . Y 
O1 Sn1 C1 99.51(12) . . Y 
O3 Sn1 C1 98.43(12) . . Y 
O1 Sn1 C11 100.78(11) . . Y 
O3 Sn1 C11 100.11(11) . . Y 
C1 Sn1 C11 152.30(15) . . Y 
O1 Sn1 N2 80.75(9) . . Y 
O3 Sn1 N2 169.69(9) . . Y 
C1 Sn1 N2 88.16(13) . . Y 
C11 Sn1 N2 76.76(12) . . Y 
O1 Sn1 N1 168.32(9) . . Y 
O3 Sn1 N1 79.85(8) . . Y 
C1 Sn1 N1 75.98(12) . . Y 
C11 Sn1 N1 87.23(11) . . Y 
N2 Sn1 N1 109.58(9) . . Y 
O1 Si1 O2 110.38(10) . . Y 
O1 Si1 C31 109.89(12) . . Y 
O2 Si1 C31 108.51(12) . . Y 
O1 Si1 C21 113.29(13) . . Y 
O2 Si1 C21 106.08(12) . . Y 
C31 Si1 C21 108.52(13) . . Y 
Si1 O1 Sn1 125.86(11) . . Y 
B1 O2 Si1 130.33(19) . . Y 
B1 O3 Sn1 131.05(19) . . Y 
C3 N1 C5 112.9(3) . . ? 
C3 N1 C4 109.5(3) . . ? 
C5 N1 C4 108.5(3) . . ? 
C3 N1 Sn1 97.8(2) . . ? 
C5 N1 Sn1 114.8(2) . . ? 
C4 N1 Sn1 113.0(2) . . ? 
C14 N2 C13 113.5(4) . . ? 
C14 N2 C15 109.4(4) . . ? 
C13 N2 C15 108.5(4) . . ? 
C14 N2 Sn1 113.5(3) . . ? 
C13 N2 Sn1 98.2(2) . . ? 
C15 N2 Sn1 113.3(2) . . ? 
O3 B1 O2 124.2(3) . . Y 
O3 B1 C41 120.2(3) . . Y 
O2 B1 C41 115.7(3) . . Y 
C2 C1 Sn1 114.0(3) . . ? 
C3 C2 C1 117.8(4) . . ? 
C2 C3 N1 116.4(4) . . ? 
C12 C11 Sn1 114.5(2) . . ? 
C13 C12 C11 114.5(4) . . ? 
N2 C13 C12 113.7(4) . . ? 
C22 C21 C26 117.2(3) . . ? 
C22 C21 Si1 122.2(3) . . ? 
C26 C21 Si1 120.6(3) . . ? 
C21 C22 C23 121.5(4) . . ? 
C24 C23 C22 119.7(5) . . ? 
C25 C24 C23 120.2(5) . . ? 
C24 C25 C26 120.5(5) . . ? 
C25 C26 C21 120.9(4) . . ? 
C32 C31 C36 115.4(3) . . ? 
C32 C31 Si1 123.0(2) . . ? 
C36 C31 Si1 121.6(2) . . ? 
C31 C32 C33 122.8(3) . . ? 
C34 C33 C32 120.1(4) . . ? 
C33 C34 C35 119.4(4) . . ? 
C34 C35 C36 120.6(4) . . ? 
C35 C36 C31 121.7(3) . . ? 
C42 C41 C46 116.8(3) . . ? 
C42 C41 B1 121.7(3) . . ? 
C46 C41 B1 121.6(3) . . ? 
C41 C42 C43 122.1(3) . . ? 
C44 C43 C42 120.0(3) . . ? 
C43 C44 C45 119.4(3) . . ? 
C44 C45 C46 120.5(3) . . ? 
C45 C46 C41 121.3(3) . . ? 
O1' Sn1' O3' 91.75(8) . . Y 
O1' Sn1' C1' 97.91(19) . . Y 
O3' Sn1' C1' 98.90(16) . . Y 
O1' Sn1' C11' 101.62(17) . . Y 
O3' Sn1' C11' 100.06(14) . . Y 
C1' Sn1' C11' 152.2(2) . . Y 
O1' Sn1' N2' 81.04(9) . . Y 
O3' Sn1' N2' 170.73(9) . . Y 
C1' Sn1' N2' 87.92(16) . . Y 
C11' Sn1' N2' 75.91(13) . . Y 
O1' Sn1' N1' 163.6(3) . . Y 
O3' Sn1' N1' 81.8(4) . . Y 
C1' Sn1' N1' 68.5(3) . . Y 
C11' Sn1' N1' 94.4(3) . . Y 
N2' Sn1' N1' 106.7(4) . . Y 
O1' Si1' O2' 112.85(11) . . Y 
O1' Si1' C31' 109.16(15) . . Y 
O2' Si1' C31' 106.05(14) . . Y 
O1' Si1' C21' 110.17(16) . . Y 
O2' Si1' C21' 105.55(15) . . Y 
C31' Si1' C21' 113.02(14) . . Y 
Si1' O1' Sn1' 128.03(12) . . Y 
B1' O2' Si1' 130.5(2) . . Y 
B1' O3' Sn1' 132.36(19) . . Y 
C15' N2' C14' 108.8(3) . . ? 
C15' N2' C13' 109.0(4) . . ? 
C14' N2' C13' 112.9(4) . . ? 
C15' N2' Sn1' 112.0(2) . . ? 
C14' N2' Sn1' 114.7(2) . . ? 
C13' N2' Sn1' 99.0(2) . . ? 
O3' B1' O2' 123.5(3) . . Y 
O3' B1' C41' 120.6(3) . . Y 
O2' B1' C41' 115.7(3) . . Y 
C2' C1' C2" 28.5(15) . . ? 
C2' C1' Sn1' 128.8(10) . . ? 
C2" C1' Sn1' 104.0(10) . . ? 
C4' N1' C3' 103.8(14) . . ? 
C4' N1' C5' 97.0(13) . . ? 
C3' N1' C5' 148.0(14) . . ? 
C4' N1' Sn1' 110.2(11) . . ? 
C3' N1' Sn1' 92.7(8) . . ? 
C5' N1' Sn1' 102.6(8) . . ? 
C3' C2' C1' 116.3(18) . . ? 
C2' C3' N1' 121.7(15) . . ? 
C4" N1" C5" 125.5(14) . . ? 
C4" N1" C3" 111.7(16) . . ? 
C5" N1" C3" 82.5(15) . . ? 
C3" C2" C1' 107.6(15) . . ? 
C2" C3" N1" 112.3(18) . . ? 
C2" C3" C5" 86(2) . . ? 
N1" C3" C5" 48.7(11) . . ? 
N1" C5" C3" 48.8(11) . . ? 
C12' C11' Sn1' 113.4(3) . . ? 
C13' C12' C11' 115.3(5) . . ? 
C12' C13' N2' 113.7(4) . . ? 
C26' C21' C22' 116.1(4) . . ? 
C26' C21' Si1' 121.4(3) . . ? 
C22' C21' Si1' 122.5(3) . . ? 
C23' C22' C21' 122.0(4) . . ? 
C24' C23' C22' 120.7(5) . . ? 
C23' C24' C25' 120.5(5) . . ? 
C24' C25' C26' 118.9(5) . . ? 
C21' C26' C25' 121.7(5) . . ? 
C36' C31' C32' 116.1(4) . . ? 
C36' C31' Si1' 122.0(3) . . ? 
C32' C31' Si1' 121.8(3) . . ? 
C33' C32' C31' 121.3(4) . . ? 
C34' C33' C32' 121.0(4) . . ? 
C33' C34' C35' 119.0(4) . . ? 
C34' C35' C36' 120.6(4) . . ? 
C31' C36' C35' 121.9(4) . . ? 
C46' C41' C42' 116.3(3) . . ? 
C46' C41' B1' 122.2(3) . . ? 
C42' C41' B1' 121.5(3) . . ? 
C41' C42' C43' 122.0(4) . . ? 
C44' C43' C42' 120.2(4) . . ? 
C43' C44' C45' 120.1(4) . . ? 
C44' C45' C46' 120.6(4) . . ? 
C41' C46' C45' 120.8(4) . . ? 
 
data_2

_chemical_name_systematic          
;6,6-Bis(3-dimethylaminopropyl)-4,4-di-t-butyl-2,2-diphenyl-
1,3,5-trioxa-2-sila-4-germa-6-stannacyclohexane
;
_chemical_name_common              '?'
_chemical_formula_moiety           'C30 H52 Ge1 N2 O3 Si1 Sn1'
_chemical_formula_sum              'C30 H52 Ge1 N2 O3 Si1 Sn1'
_chemical_formula_weight            708.11
_chemical_melting_point            '421'

_ccdc_compound_id                  10
_ccdc_biological_activity          '?'
_ccdc_polymorph                    '?'

_ccdc_chemdiag_type                ChemDraw

_exptl_crystal_density_diffrn       1.355
_exptl_crystal_colour              'colourless'

      #-----------------------------------------------------------------

      #5    Other data relating to the structure determination and refinement
_diffrn_radiation_type             'MoK\a'            
_diffrn_measurement_device         'Enraf Nonius KAPPACCD diffractometer'
_ccdc_temp_data_collection          291
_ccdc_ls_R_squared                  ?
_refine_ls_abs_structure_details   '?'
_ccdc_disorder                     '?'
_ccdc_comments                     '?'

      #-----------------------------------------------------------------

      #6    Include your "standard" CIF file here
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.190(1) 
_cell_length_b                    10.833(1) 
_cell_length_c                    17.730(1) 
_cell_angle_alpha                 80.144(1) 
_cell_angle_beta                  89.614(1) 
_cell_angle_gamma                 86.402(1) 
_cell_volume                      1735.6(3) 
_cell_formula_units_Z             2 
 
 
_refine_ls_number_reflns          6102 
_refine_ls_number_parameters      355 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0629 
_refine_ls_R_factor_gt            0.0307 
_refine_ls_wR_factor_ref          0.0664 
_refine_ls_wR_factor_gt           0.0604 
 
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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sn1 Sn 0.16540(3) 0.436731(19) 0.251385(13) 0.03992(9) Uani 1 1 d . . . 
Ge1 Ge 0.30396(4) 0.69656(3) 0.139650(19) 0.04075(10) Uani 1 1 d . . . 
Si1 Si 0.14772(10) 0.73103(8) 0.29164(5) 0.0414(2) Uani 1 1 d . . . 
O1 O 0.1224(2) 0.58432(18) 0.30582(12) 0.0492(6) Uani 1 1 d . . . 
O2 O 0.2240(2) 0.78026(18) 0.21019(12) 0.0448(5) Uani 1 1 d . . . 
O3 O 0.2714(2) 0.53769(18) 0.16484(12) 0.0468(6) Uani 1 1 d . . . 
N1 N 0.2687(3) 0.2551(3) 0.17933(17) 0.0573(8) Uani 1 1 d . . . 
N2 N -0.0097(4) 0.3284(3) 0.36754(18) 0.0672(9) Uani 1 1 d . . . 
C1 C 0.3438(4) 0.3480(3) 0.3214(2) 0.0556(10) Uani 1 1 d . . . 
H1A H 0.4157 0.4092 0.3233 0.102(2) Uiso 1 1 calc R . . 
H1B H 0.3085 0.3229 0.3731 0.102(2) Uiso 1 1 calc R . . 
C2 C 0.4180(5) 0.2346(4) 0.2953(3) 0.0903(15) Uani 1 1 d . . . 
H2A H 0.5192 0.2280 0.3115 0.102(2) Uiso 1 1 calc R . . 
H2B H 0.3731 0.1605 0.3214 0.102(2) Uiso 1 1 calc R . . 
C3 C 0.4137(5) 0.2339(4) 0.2139(3) 0.0920(16) Uani 1 1 d . . . 
H3A H 0.4556 0.1536 0.2045 0.102(2) Uiso 1 1 calc R . . 
H3B H 0.4746 0.2982 0.1885 0.102(2) Uiso 1 1 calc R . . 
C4 C 0.2835(5) 0.2955(4) 0.0974(2) 0.0798(13) Uani 1 1 d . . . 
H4A H 0.3412 0.3673 0.0880 0.102(2) Uiso 1 1 calc R . . 
H4B H 0.1887 0.3173 0.0748 0.102(2) Uiso 1 1 calc R . . 
H4C H 0.3303 0.2286 0.0753 0.102(2) Uiso 1 1 calc R . . 
C5 C 0.1841(5) 0.1445(4) 0.1931(3) 0.0920(16) Uani 1 1 d . . . 
H5A H 0.2360 0.0769 0.1738 0.102(2) Uiso 1 1 calc R . . 
H5B H 0.0915 0.1631 0.1676 0.102(2) Uiso 1 1 calc R . . 
H5C H 0.1689 0.1205 0.2471 0.102(2) Uiso 1 1 calc R . . 
C11 C -0.0409(4) 0.4263(3) 0.2002(2) 0.0595(10) Uani 1 1 d . . . 
H11A H -0.0827 0.5112 0.1845 0.102(2) Uiso 1 1 calc R . . 
H11B H -0.0249 0.3902 0.1541 0.102(2) Uiso 1 1 calc R . . 
C12 C -0.1523(5) 0.3520(5) 0.2484(3) 0.0881(14) Uani 1 1 d . . . 
H12A H -0.2486 0.3776 0.2271 0.102(2) Uiso 1 1 calc R . . 
H12B H -0.1334 0.2636 0.2459 0.102(2) Uiso 1 1 calc R . . 
C13 C -0.1508(5) 0.3685(5) 0.3289(3) 0.0914(15) Uani 1 1 d . . . 
H13A H -0.2265 0.3207 0.3562 0.102(2) Uiso 1 1 calc R . . 
H13B H -0.1736 0.4564 0.3314 0.102(2) Uiso 1 1 calc R . . 
C14 C 0.0087(6) 0.1948(4) 0.3901(3) 0.1046(17) Uani 1 1 d . . . 
H14A H -0.0676 0.1664 0.4248 0.102(2) Uiso 1 1 calc R . . 
H14B H 0.1015 0.1731 0.4149 0.102(2) Uiso 1 1 calc R . . 
H14C H 0.0045 0.1555 0.3456 0.102(2) Uiso 1 1 calc R . . 
C15 C 0.0002(6) 0.3881(4) 0.4350(2) 0.0937(15) Uani 1 1 d . . . 
H15A H -0.0094 0.4777 0.4198 0.102(2) Uiso 1 1 calc R . . 
H15B H 0.0929 0.3643 0.4595 0.102(2) Uiso 1 1 calc R . . 
H15C H -0.0765 0.3617 0.4699 0.102(2) Uiso 1 1 calc R . . 
C21 C -0.0289(4) 0.8246(3) 0.2954(2) 0.0478(9) Uani 1 1 d . . . 
C22 C -0.0812(4) 0.9197(3) 0.2373(2) 0.0608(10) Uani 1 1 d . . . 
H22 H -0.0269 0.9388 0.1928 0.104(5) Uiso 1 1 calc R . . 
C23 C -0.2123(5) 0.9864(4) 0.2445(3) 0.0823(14) Uani 1 1 d . . . 
H23 H -0.2446 1.0498 0.2049 0.104(5) Uiso 1 1 calc R . . 
C24 C -0.2947(6) 0.9606(5) 0.3085(4) 0.0968(17) Uani 1 1 d . . . 
H24 H -0.3817 1.0072 0.3134 0.104(5) Uiso 1 1 calc R . . 
C25 C -0.2482(6) 0.8661(5) 0.3650(3) 0.1012(16) Uani 1 1 d . . . 
H25 H -0.3049 0.8461 0.4085 0.104(5) Uiso 1 1 calc R . . 
C26 C -0.1174(5) 0.7994(4) 0.3585(3) 0.0830(14) Uani 1 1 d . . . 
H26 H -0.0877 0.7351 0.3981 0.104(5) Uiso 1 1 calc R . . 
C31 C 0.2613(4) 0.7619(3) 0.37344(18) 0.0465(8) Uani 1 1 d . . . 
C32 C 0.2593(5) 0.8802(4) 0.3940(2) 0.0723(12) Uani 1 1 d . . . 
H32 H 0.2027 0.9458 0.3655 0.104(5) Uiso 1 1 calc R . . 
C33 C 0.3389(5) 0.9036(4) 0.4555(3) 0.0825(14) Uani 1 1 d . . . 
H33 H 0.3354 0.9838 0.4678 0.104(5) Uiso 1 1 calc R . . 
C34 C 0.4225(5) 0.8086(5) 0.4979(2) 0.0805(13) Uani 1 1 d . . . 
H34 H 0.4767 0.8239 0.5391 0.104(5) Uiso 1 1 calc R . . 
C35 C 0.4263(5) 0.6932(5) 0.4801(3) 0.0855(14) Uani 1 1 d . . . 
H35 H 0.4840 0.6286 0.5088 0.104(5) Uiso 1 1 calc R . . 
C36 C 0.3448(5) 0.6691(4) 0.4190(2) 0.0703(12) Uani 1 1 d . . . 
H36 H 0.3470 0.5877 0.4087 0.104(5) Uiso 1 1 calc R . . 
C41 C 0.5162(4) 0.7106(3) 0.1438(2) 0.0565(9) Uani 1 1 d . . . 
C42 C 0.5634(4) 0.6795(4) 0.2273(2) 0.0786(13) Uani 1 1 d . . . 
H42A H 0.5361 0.5968 0.2488 0.102(2) Uiso 1 1 calc R . . 
H42B H 0.5167 0.7395 0.2552 0.102(2) Uiso 1 1 calc R . . 
H42C H 0.6673 0.6827 0.2307 0.102(2) Uiso 1 1 calc R . . 
C43 C 0.5595(5) 0.8425(4) 0.1085(3) 0.0939(15) Uani 1 1 d . . . 
H43A H 0.6631 0.8466 0.1128 0.102(2) Uiso 1 1 calc R . . 
H43B H 0.5109 0.9032 0.1352 0.102(2) Uiso 1 1 calc R . . 
H43C H 0.5316 0.8603 0.0555 0.102(2) Uiso 1 1 calc R . . 
C44 C 0.5919(4) 0.6146(4) 0.1002(2) 0.0788(13) Uani 1 1 d . . . 
H44A H 0.6956 0.6199 0.1026 0.102(2) Uiso 1 1 calc R . . 
H44B H 0.5605 0.6318 0.0477 0.102(2) Uiso 1 1 calc R . . 
H44C H 0.5671 0.5317 0.1229 0.102(2) Uiso 1 1 calc R . . 
C51 C 0.1973(4) 0.7645(3) 0.0440(2) 0.0535(9) Uani 1 1 d . . . 
C52 C 0.0395(5) 0.7330(4) 0.0563(3) 0.0898(15) Uani 1 1 d . . . 
H52A H 0.0016 0.7665 0.0997 0.102(2) Uiso 1 1 calc R . . 
H52B H 0.0337 0.6435 0.0654 0.102(2) Uiso 1 1 calc R . . 
H52C H -0.0166 0.7691 0.0116 0.102(2) Uiso 1 1 calc R . . 
C53 C 0.2020(5) 0.9071(4) 0.0241(3) 0.0888(15) Uani 1 1 d . . . 
H53A H 0.1468 0.9374 -0.0219 0.102(2) Uiso 1 1 calc R . . 
H53B H 0.3013 0.9289 0.0164 0.102(2) Uiso 1 1 calc R . . 
H53C H 0.1607 0.9447 0.0653 0.102(2) Uiso 1 1 calc R . . 
C54 C 0.2611(6) 0.7060(5) -0.0214(2) 0.1018(17) Uani 1 1 d . . . 
H54A H 0.2051 0.7363 -0.0671 0.102(2) Uiso 1 1 calc R . . 
H54B H 0.2586 0.6163 -0.0091 0.102(2) Uiso 1 1 calc R . . 
H54C H 0.3602 0.7281 -0.0296 0.102(2) Uiso 1 1 calc R . . 
 
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 O3 2.010(2) . Y
Sn1 O1 2.022(2) . Y
Sn1 C11 2.126(3) . Y 
Sn1 C1 2.139(3) . Y 
Sn1 N1 2.648(3) . Y 
Sn1 N2 2.752(3) . Y 
Ge1 O3 1.747(2) . Y 
Ge1 O2 1.794(2) . Y 
Ge1 C41 1.969(4) . Y 
Ge1 C51 1.971(3) . Y 
Si1 O1 1.598(2) . Y 
Si1 O2 1.622(2) . Y 
Si1 C21 1.866(3) . Y 
Si1 C31 1.880(3) . Y 
N1 C4 1.451(4) . ? 
N1 C5 1.454(5) . ? 
N1 C3 1.459(5) . ? 
N2 C14 1.434(5) . ? 
N2 C15 1.459(5) . ? 
N2 C13 1.476(5) . ? 
C1 C2 1.507(5) . ? 
C2 C3 1.446(6) . ? 
C11 C12 1.510(5) . ? 
C12 C13 1.471(6) . ? 
C21 C26 1.378(5) . ? 
C21 C22 1.391(5) . ? 
C22 C23 1.382(6) . ? 
C23 C24 1.359(6) . ? 
C24 C25 1.354(7) . ? 
C25 C26 1.378(6) . ? 
C31 C36 1.374(5) . ? 
C31 C32 1.390(5) . ? 
C32 C33 1.384(5) . ? 
C33 C34 1.363(6) . ? 
C34 C35 1.339(6) . ? 
C35 C36 1.391(5) . ? 
C41 C42 1.522(5) . ? 
C41 C44 1.530(5) . ? 
C41 C43 1.534(5) . ? 
C51 C54 1.512(5) . ? 
C51 C52 1.516(5) . ? 
C51 C53 1.529(5) . ? 
 
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 
O3 Sn1 O1 93.89(8) . . Y 
O3 Sn1 C11 101.36(12) . . Y 
O1 Sn1 C11 100.34(12) . . Y 
O3 Sn1 C1 101.12(12) . . Y 
O1 Sn1 C1 98.12(11) . . Y 
C11 Sn1 C1 149.70(14) . . Y 
O3 Sn1 N1 79.86(9) . . Y 
O1 Sn1 N1 170.12(9) . . Y 
C11 Sn1 N1 88.46(12) . . Y 
C1 Sn1 N1 75.82(11) . . Y 
O3 Sn1 N2 171.48(9) . . Y 
O1 Sn1 N2 79.96(9) . . Y 
C11 Sn1 N2 74.22(13) . . Y 
C1 Sn1 N2 85.68(13) . . Y 
N1 Sn1 N2 107.00(9) . . Y 
O3 Ge1 O2 109.06(10) . . Y 
O3 Ge1 C41 107.43(13) . . Y 
O2 Ge1 C41 107.13(13) . . Y 
O3 Ge1 C51 108.31(12) . . Y 
O2 Ge1 C51 105.24(13) . . Y 
C41 Ge1 C51 119.36(16) . . Y 
O1 Si1 O2 113.48(11) . . Y 
O1 Si1 C21 110.54(14) . . Y 
O2 Si1 C21 107.90(14) . . ? 
O1 Si1 C31 107.45(13) . . Y 
O2 Si1 C31 110.92(14) . . Y 
C21 Si1 C31 106.34(15) . . Y 
Si1 O1 Sn1 137.63(13) . . Y 
Si1 O2 Ge1 131.27(12) . . Y 
Ge1 O3 Sn1 134.11(12) . . Y 
C4 N1 C5 109.2(3) . . ? 
C4 N1 C3 108.8(3) . . ? 
C5 N1 C3 113.2(4) . . ? 
C4 N1 Sn1 113.2(2) . . ? 
C5 N1 Sn1 113.3(2) . . ? 
C3 N1 Sn1 98.8(2) . . ? 
C14 N2 C15 109.4(4) . . ? 
C14 N2 C13 112.3(4) . . ? 
C15 N2 C13 109.0(4) . . ? 
C14 N2 Sn1 117.0(3) . . ? 
C15 N2 Sn1 111.3(2) . . ? 
C13 N2 Sn1 97.1(2) . . ? 
C2 C1 Sn1 115.2(3) . . ? 
C3 C2 C1 115.8(4) . . ? 
C2 C3 N1 115.1(4) . . ? 
C12 C11 Sn1 117.1(3) . . ? 
C13 C12 C11 113.0(4) . . ? 
C12 C13 N2 113.3(4) . . ? 
C26 C21 C22 116.0(3) . . ? 
C26 C21 Si1 119.6(3) . . ? 
C22 C21 Si1 124.4(3) . . ? 
C23 C22 C21 121.2(4) . . ? 
C24 C23 C22 121.0(4) . . ? 
C25 C24 C23 119.0(5) . . ? 
C24 C25 C26 120.4(5) . . ? 
C25 C26 C21 122.4(4) . . ? 
C36 C31 C32 115.7(3) . . ? 
C36 C31 Si1 122.7(3) . . ? 
C32 C31 Si1 121.5(3) . . ? 
C33 C32 C31 122.1(4) . . ? 
C34 C33 C32 119.7(4) . . ? 
C35 C34 C33 119.8(4) . . ? 
C34 C35 C36 120.6(4) . . ? 
C31 C36 C35 122.0(4) . . ? 
C42 C41 C44 108.8(3) . . ? 
C42 C41 C43 110.1(3) . . ? 
C44 C41 C43 109.2(3) . . ? 
C42 C41 Ge1 107.9(3) . . ? 
C44 C41 Ge1 108.9(2) . . ? 
C43 C41 Ge1 111.8(3) . . ? 
C54 C51 C52 110.1(3) . . ? 
C54 C51 C53 109.2(4) . . ? 
C52 C51 C53 108.3(3) . . ? 
C54 C51 Ge1 110.2(3) . . ? 
C52 C51 Ge1 107.4(3) . . ? 
C53 C51 Ge1 111.6(2) . . ? 
 
data_3

_chemical_name_systematic          
;6,6-Bis(3-dimethylaminopropyl)-4,4-di-t-butyl-2,2-diphenyl-
1,3,5-trioxa-2-sila-4,6-distannacyclohexane
;
_chemical_name_common              '?'
_chemical_formula_moiety           'C30 H52 N2 O3 Si Sn2'
_chemical_formula_sum              'C30 H52 N2 O3 Si Sn2'
_chemical_formula_weight            754.21
_chemical_melting_point            '408'

_ccdc_compound_id                  9
_ccdc_biological_activity          '?'
_ccdc_polymorph                    '?'

_ccdc_chemdiag_type                ChemDraw

_exptl_crystal_density_diffrn       1.409
_exptl_crystal_colour              'colourless'

      #-----------------------------------------------------------------

      #5    Other data relating to the structure determination and refinement

_diffrn_radiation_type             'MoK\a'            
_diffrn_measurement_device         'Enraf Nonius KAPPACCD diffractometer'
_ccdc_temp_data_collection          291
_ccdc_ls_R_squared                  ?
_refine_ls_abs_structure_details   '?'
_ccdc_disorder                     '?'
_ccdc_comments                     '?'

      #-----------------------------------------------------------------

      #6    Include your "standard" CIF file here
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.302(1) 
_cell_length_b                    10.824(1) 
_cell_length_c                    17.897(1) 
_cell_angle_alpha                 81.611(1) 
_cell_angle_beta                  88.994(1) 
_cell_angle_gamma                 85.935(1) 
_cell_volume                      1778.1(3) 
_cell_formula_units_Z             2 


_refine_ls_number_reflns          8738 
_refine_ls_number_parameters      355 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0768 
_refine_ls_R_factor_gt            0.0360 
_refine_ls_wR_factor_ref          0.0815 
_refine_ls_wR_factor_gt           0.0748 

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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sn1 Sn 0.17395(2) -0.07046(2) 0.252220(13) 0.03741(7) Uani 1 1 d . . . 
Sn2 Sn 0.31310(2) 0.19567(2) 0.137305(13) 0.03762(7) Uani 1 1 d . . . 
Si1 Si 0.14677(10) 0.22842(9) 0.29551(6) 0.0399(2) Uani 1 1 d . . . 
O3 O 0.2797(2) 0.0203(2) 0.16529(13) 0.0480(6) Uani 1 1 d . . . 
O2 O 0.2193(2) 0.2854(2) 0.21632(13) 0.0454(6) Uani 1 1 d . . . 
O1 O 0.1277(3) 0.0818(2) 0.30433(13) 0.0488(6) Uani 1 1 d . . . 
N2 N -0.0032(4) -0.1720(3) 0.3673(2) 0.0648(9) Uani 1 1 d . . . 
N1 N 0.2785(3) -0.2643(3) 0.18499(18) 0.0554(8) Uani 1 1 d . . . 
C1 C 0.3490(4) -0.1556(4) 0.3213(2) 0.0555(10) Uani 1 1 d . . . 
H1A H 0.4175 -0.0931 0.3246 0.123(3) Uiso 1 1 calc R . . 
H1B H 0.3123 -0.1809 0.3719 0.123(3) Uiso 1 1 calc R . . 
C2 C 0.4271(6) -0.2664(5) 0.2949(3) 0.115(2) Uani 1 1 d . . . 
H2A H 0.5283 -0.2633 0.3060 0.123(3) Uiso 1 1 calc R . . 
H2B H 0.3940 -0.3404 0.3258 0.123(3) Uiso 1 1 calc R . . 
C3 C 0.4184(5) -0.2848(6) 0.2210(3) 0.111(2) Uani 1 1 d . . . 
H3A H 0.4543 -0.3702 0.2178 0.123(3) Uiso 1 1 calc R . . 
H3B H 0.4835 -0.2302 0.1916 0.123(3) Uiso 1 1 calc R . . 
C4 C 0.2973(5) -0.2287(4) 0.1033(2) 0.0794(14) Uani 1 1 d . . . 
H4A H 0.3582 -0.2918 0.0836 0.123(3) Uiso 1 1 calc R . . 
H4B H 0.3409 -0.1501 0.0937 0.123(3) Uiso 1 1 calc R . . 
H4C H 0.2051 -0.2209 0.0792 0.123(3) Uiso 1 1 calc R . . 
C5 C 0.1960(6) -0.3739(5) 0.1971(3) 0.1047(19) Uani 1 1 d . . . 
H5A H 0.2491 -0.4421 0.1780 0.123(3) Uiso 1 1 calc R . . 
H5B H 0.1058 -0.3560 0.1711 0.123(3) Uiso 1 1 calc R . . 
H5C H 0.1783 -0.3965 0.2502 0.123(3) Uiso 1 1 calc R . . 
C11 C -0.0285(4) -0.0849(4) 0.2021(2) 0.0586(11) Uani 1 1 d . . . 
H11A H -0.0683 -0.0008 0.1841 0.123(3) Uiso 1 1 calc R . . 
H11B H -0.0111 -0.1271 0.1582 0.123(3) Uiso 1 1 calc R . . 
C12 C -0.1403(5) -0.1511(5) 0.2497(3) 0.0962(18) Uani 1 1 d . . . 
H12A H -0.2342 -0.1220 0.2286 0.123(3) Uiso 1 1 calc R . . 
H12B H -0.1263 -0.2398 0.2464 0.123(3) Uiso 1 1 calc R . . 
C13 C -0.1419(5) -0.1356(6) 0.3280(3) 0.1031(19) Uani 1 1 d . . . 
H13A H -0.2157 -0.1851 0.3538 0.123(3) Uiso 1 1 calc R . . 
H13B H -0.1686 -0.0485 0.3319 0.123(3) Uiso 1 1 calc R . . 
C14 C 0.0122(6) -0.3058(5) 0.3897(3) 0.111(2) Uani 1 1 d . . . 
H14A H 0.1011 -0.3280 0.4165 0.123(3) Uiso 1 1 calc R . . 
H14B H 0.0128 -0.3469 0.3457 0.123(3) Uiso 1 1 calc R . . 
H14C H -0.0670 -0.3317 0.4220 0.123(3) Uiso 1 1 calc R . . 
C15 C 0.0029(6) -0.1084(5) 0.4320(3) 0.0962(17) Uani 1 1 d . . . 
H15A H -0.0731 -0.1334 0.4667 0.123(3) Uiso 1 1 calc R . . 
H15B H -0.0083 -0.0196 0.4162 0.123(3) Uiso 1 1 calc R . . 
H15C H 0.0943 -0.1296 0.4564 0.123(3) Uiso 1 1 calc R . . 
C21 C -0.0319(4) 0.3171(3) 0.3043(2) 0.0451(9) Uani 1 1 d . . . 
C22 C -0.0844(4) 0.4140(4) 0.2502(3) 0.0614(11) Uani 1 1 d . . . 
H22 H -0.0304 0.4357 0.2066 0.117(6) Uiso 1 1 calc R . . 
C23 C -0.2158(5) 0.4792(4) 0.2595(3) 0.0847(16) Uani 1 1 d . . . 
H23 H -0.2485 0.5444 0.2227 0.117(6) Uiso 1 1 calc R . . 
C24 C -0.2974(6) 0.4475(5) 0.3231(4) 0.0974(19) Uani 1 1 d . . . 
H24 H -0.3852 0.4914 0.3296 0.117(6) Uiso 1 1 calc R . . 
C25 C -0.2497(5) 0.3520(6) 0.3767(3) 0.1015(19) Uani 1 1 d . . . 
H25 H -0.3050 0.3297 0.4197 0.117(6) Uiso 1 1 calc R . . 
C26 C -0.1186(5) 0.2882(5) 0.3668(3) 0.0832(15) Uani 1 1 d . . . 
H26 H -0.0874 0.2229 0.4038 0.117(6) Uiso 1 1 calc R . . 
C31 C 0.2565(4) 0.2593(3) 0.3773(2) 0.0438(8) Uani 1 1 d . . . 
C32 C 0.2557(5) 0.3767(4) 0.3987(3) 0.0719(13) Uani 1 1 d . . . 
H32 H 0.2011 0.4426 0.3711 0.117(6) Uiso 1 1 calc R . . 
C33 C 0.3334(6) 0.3999(5) 0.4597(3) 0.0860(15) Uani 1 1 d . . . 
H33 H 0.3299 0.4802 0.4727 0.117(6) Uiso 1 1 calc R . . 
C34 C 0.4150(5) 0.3052(6) 0.5010(3) 0.0794(14) Uani 1 1 d . . . 
H34 H 0.4672 0.3204 0.5422 0.117(6) Uiso 1 1 calc R . . 
C35 C 0.4192(5) 0.1901(5) 0.4815(3) 0.0894(16) Uani 1 1 d . . . 
H35 H 0.4757 0.1252 0.5087 0.117(6) Uiso 1 1 calc R . . 
C36 C 0.3397(5) 0.1673(4) 0.4208(2) 0.0704(12) Uani 1 1 d . . . 
H36 H 0.3429 0.0862 0.4091 0.117(6) Uiso 1 1 calc R . . 
C41 C 0.5427(4) 0.2113(4) 0.1451(2) 0.0528(10) Uani 1 1 d . . . 
C42 C 0.5849(5) 0.1812(5) 0.2276(3) 0.0861(15) Uani 1 1 d . . . 
H42A H 0.6867 0.1874 0.2321 0.123(3) Uiso 1 1 calc R . . 
H42B H 0.5609 0.0978 0.2470 0.123(3) Uiso 1 1 calc R . . 
H42C H 0.5338 0.2395 0.2558 0.123(3) Uiso 1 1 calc R . . 
C43 C 0.5833(5) 0.3417(4) 0.1125(3) 0.0975(18) Uani 1 1 d . . . 
H43A H 0.5403 0.4012 0.1426 0.123(3) Uiso 1 1 calc R . . 
H43B H 0.5490 0.3619 0.0616 0.123(3) Uiso 1 1 calc R . . 
H43C H 0.6862 0.3444 0.1127 0.123(3) Uiso 1 1 calc R . . 
C44 C 0.6202(4) 0.1161(5) 0.1007(3) 0.0854(15) Uani 1 1 d . . . 
H44A H 0.7225 0.1195 0.1052 0.123(3) Uiso 1 1 calc R . . 
H44B H 0.5936 0.1351 0.0485 0.123(3) Uiso 1 1 calc R . . 
H44C H 0.5933 0.0336 0.1206 0.123(3) Uiso 1 1 calc R . . 
C51 C 0.1938(4) 0.2654(4) 0.0346(2) 0.0546(10) Uani 1 1 d . . . 
C52 C 0.0372(5) 0.2443(6) 0.0499(3) 0.124(2) Uani 1 1 d . . . 
H52A H -0.0184 0.2793 0.0062 0.123(3) Uiso 1 1 calc R . . 
H52B H 0.0047 0.2840 0.0923 0.123(3) Uiso 1 1 calc R . . 
H52C H 0.0254 0.1561 0.0608 0.123(3) Uiso 1 1 calc R . . 
C53 C 0.2066(7) 0.4032(5) 0.0129(3) 0.143(3) Uani 1 1 d . . . 
H53A H 0.3053 0.4188 0.0011 0.123(3) Uiso 1 1 calc R . . 
H53B H 0.1747 0.4460 0.0542 0.123(3) Uiso 1 1 calc R . . 
H53C H 0.1479 0.4331 -0.0304 0.123(3) Uiso 1 1 calc R . . 
C54 C 0.2513(7) 0.1988(7) -0.0274(3) 0.155(3) Uani 1 1 d . . . 
H54A H 0.1939 0.2246 -0.0718 0.123(3) Uiso 1 1 calc R . . 
H54B H 0.2479 0.1101 -0.0125 0.123(3) Uiso 1 1 calc R . . 
H54C H 0.3492 0.2184 -0.0382 0.123(3) Uiso 1 1 calc R . . 
 
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 O3 1.998(2) . Y 
Sn1 O1 2.026(2) . Y 
Sn1 C11 2.126(3) . Y 
Sn1 C1 2.134(3) . Y 
Sn1 N1 2.683(3) . Y 
Sn1 N2 2.764(3) . Y 
Sn2 O3 1.937(2) . Y 
Sn2 O2 1.985(2) . Y 
Sn2 C41 2.163(3) . Y 
Sn2 C51 2.174(4) . Y 
Si1 O1 1.594(2) . Y 
Si1 O2 1.617(2) . Y 
Si1 C21 1.876(3) . Y 
Si1 C31 1.881(4) . Y 
N2 C15 1.434(5) . ? 
N2 C14 1.444(5) . ? 
N2 C13 1.482(6) . ? 
N1 C5 1.446(5) . ? 
N1 C3 1.451(5) . ? 
N1 C4 1.467(5) . ? 
C1 C2 1.490(6) . ? 
C2 C3 1.369(6) . ? 
C11 C12 1.489(5) . ? 
C12 C13 1.435(6) . ? 
C21 C26 1.379(5) . ? 
C21 C22 1.387(5) . ? 
C22 C23 1.387(6) . ? 
C23 C24 1.372(7) . ? 
C24 C25 1.359(7) . ? 
C25 C26 1.380(6) . ? 
C31 C36 1.373(5) . ? 
C31 C32 1.380(5) . ? 
C32 C33 1.383(6) . ? 
C33 C34 1.364(6) . ? 
C34 C35 1.341(6) . ? 
C35 C36 1.384(6) . ? 
C41 C42 1.516(5) . ? 
C41 C43 1.517(5) . ? 
C41 C44 1.526(5) . ? 
C51 C54 1.482(6) . ? 
C51 C53 1.498(6) . ? 
C51 C52 1.505(6) . ? 
 
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 
O3 Sn1 O1 95.45(9) . . Y 
O3 Sn1 C11 101.01(12) . . Y 
O1 Sn1 C11 100.18(13) . . Y 
O3 Sn1 C1 101.00(13) . . Y 
O1 Sn1 C1 98.75(12) . . Y 
C11 Sn1 C1 149.30(16) . . Y 
O3 Sn1 N1 79.83(9) . . Y 
O1 Sn1 N1 171.03(9) . . Y 
C11 Sn1 N1 88.27(13) . . Y 
C1 Sn1 N1 74.89(13) . . Y 
O3 Sn1 N2 172.20(10) . . Y 
O1 Sn1 N2 80.09(10) . . Y 
C11 Sn1 N2 73.71(13) . . Y 
C1 Sn1 N2 86.07(14) . . Y 
N1 Sn1 N2 105.43(10) . . Y 
O3 Sn2 O2 106.69(9) . . Y 
O3 Sn2 C41 106.84(12) . . Y 
O2 Sn2 C41 107.06(13) . . Y 
O3 Sn2 C51 108.14(13) . . Y 
O2 Sn2 C51 105.11(13) . . Y 
C41 Sn2 C51 122.12(15) . . Y 
O1 Si1 O2 114.20(13) . . Y 
O1 Si1 C21 110.53(14) . . Y 
O2 Si1 C21 107.65(15) . . Y 
O1 Si1 C31 108.10(15) . . Y 
O2 Si1 C31 110.51(14) . . Y 
C21 Si1 C31 105.50(16) . . Y 
Sn2 O3 Sn1 131.88(12) . . Y 
Si1 O2 Sn2 129.03(13) . . Y 
Si1 O1 Sn1 142.04(14) . . Y 
C15 N2 C14 110.4(4) . . ? 
C15 N2 C13 109.5(4) . . ? 
C14 N2 C13 110.3(4) . . ? 
C15 N2 Sn1 111.3(3) . . ? 
C14 N2 Sn1 117.4(3) . . ? 
C13 N2 Sn1 97.1(2) . . ? 
C5 N1 C3 112.9(4) . . ? 
C5 N1 C4 108.1(3) . . ? 
C3 N1 C4 109.7(4) . . ? 
C5 N1 Sn1 115.6(3) . . ? 
C3 N1 Sn1 98.4(2) . . ? 
C4 N1 Sn1 112.0(2) . . ? 
C2 C1 Sn1 115.5(3) . . ? 
C3 C2 C1 120.3(4) . . ? 
C2 C3 N1 118.2(4) . . ? 
C12 C11 Sn1 117.8(3) . . ? 
C13 C12 C11 115.7(4) . . ? 
C12 C13 N2 114.6(4) . . ? 
C26 C21 C22 116.3(4) . . ? 
C26 C21 Si1 120.5(3) . . ? 
C22 C21 Si1 123.2(3) . . ? 
C21 C22 C23 121.5(4) . . ? 
C24 C23 C22 119.9(5) . . ? 
C25 C24 C23 120.0(5) . . ? 
C24 C25 C26 119.5(5) . . ? 
C21 C26 C25 122.8(5) . . ? 
C36 C31 C32 115.3(4) . . ? 
C36 C31 Si1 122.9(3) . . ? 
C32 C31 Si1 121.8(3) . . ? 
C31 C32 C33 122.3(4) . . ? 
C34 C33 C32 120.1(5) . . ? 
C35 C34 C33 119.2(4) . . ? 
C34 C35 C36 120.4(5) . . ? 
C31 C36 C35 122.8(4) . . ? 
C42 C41 C43 110.5(4) . . ? 
C42 C41 C44 109.4(4) . . ? 
C43 C41 C44 109.3(4) . . ? 
C42 C41 Sn2 108.3(3) . . ? 
C43 C41 Sn2 111.0(3) . . ? 
C44 C41 Sn2 108.3(3) . . ? 
C54 C51 C53 109.4(5) . . ? 
C54 C51 C52 111.4(4) . . ? 
C53 C51 C52 107.9(4) . . ? 
C54 C51 Sn2 109.3(3) . . ? 
C53 C51 Sn2 110.8(3) . . ? 
C52 C51 Sn2 108.1(3) . . ?