#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314962.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_4314962
loop_
_publ_author_name
'Edmond Y. Njua'
'Alexander Steiner'
'Lothar Stahl'
_publ_contact_author_address
;Department of Chemistry
University of North Dakota
Grand Forks, ND 58202
USA
;
_publ_contact_author_email       lstahl@chem.und.edu
_publ_contact_author_fax         701-777-2331
_publ_contact_author_name        'Lothar Stahl'
_publ_contact_author_phone       701-777-2242
_publ_section_title
;
 Syntheses and Structures of Cationic and Neutral, Homo- and Heteroleptic
 tert-Butoxides of the Group 4 Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2163
_journal_page_last               2172
_journal_paper_doi               10.1021/ic9019537
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H54 O6 Sn Zr'
_chemical_formula_weight         648.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           156
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"'
_symmetry_space_group_name_H-M   'P 3 m 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.1304(12)
_cell_length_b                   17.1304(12)
_cell_length_c                   9.4890(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2411.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20647
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.61(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     820
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+4.9417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                3616
_reflns_number_total             4162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9019537_si_001_8.cif
_cod_data_source_block           7
_cod_database_code               4314962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 1.0000 0.0000 0.38116(10) 0.0534(7) Uani 1 6 d S . .
Sn2 Sn 0.3333 0.6667 0.62019(10) 0.0403(5) Uani 0.843(4) 6 d SP . .
Sn2' Sn 0.3333 0.6667 1.2633(15) 0.148(7) Uani 0.157(4) 6 d SP . .
Sn3 Sn 0.6667 0.3333 0.8233(4) 0.0738(15) Uani 0.588(6) 6 d SP . .
Sn3' Sn 0.6667 0.3333 0.1793(4) 0.0484(14) Uani 0.412(6) 6 d SP . .
Zr1 Zr 1.0000 0.0000 0.04403(12) 0.0294(5) Uani 1 6 d S . .
Zr2 Zr 0.3333 0.6667 0.95611(14) 0.0305(5) Uani 1 6 d S . .
Zr3 Zr 0.6667 0.3333 0.5000(4) 0.0320(2) Uani 1 6 d S . .
O1 O 0.9004(5) -0.0347(6) 0.2290(9) 0.044(3) Uiso 0.50 1 d PDU A -1
C10 C 0.8067(6) -0.0992(10) 0.2554(10) 0.048(3) Uiso 1 2 d SDU A -1
C11 C 0.7532(6) -0.1112(8) 0.1200(9) 0.042(3) Uiso 0.50 1 d PDU A -1
H11A H 0.7654 -0.0521 0.0861 0.062 Uiso 0.50 1 calc PR A -1
H11B H 0.6887 -0.1491 0.1393 0.062 Uiso 0.50 1 calc PR A -1
H11C H 0.7714 -0.1399 0.0480 0.062 Uiso 0.50 1 calc PR A -1
C12 C 0.7707(9) -0.0583(9) 0.3602(13) 0.057(3) Uiso 0.50 1 d PDU A -1
H12A H 0.8019 -0.0492 0.4506 0.086 Uiso 0.50 1 calc PR A -1
H12B H 0.7059 -0.0990 0.3735 0.086 Uiso 0.50 1 calc PR A -1
H12C H 0.7811 -0.0002 0.3245 0.086 Uiso 0.50 1 calc PR A -1
C13 C 0.7923(11) -0.1883(9) 0.3102(17) 0.061(4) Uiso 0.50 1 d PDU A -1
H13A H 0.8269 -0.1782 0.3972 0.092 Uiso 0.50 1 calc PR A -1
H13B H 0.8126 -0.2159 0.2394 0.092 Uiso 0.50 1 calc PR A -1
H13C H 0.7281 -0.2285 0.3295 0.092 Uiso 0.50 1 calc PR A -1
O2 O 0.9424(2) 0.0576(2) -0.0546(8) 0.0470(18) Uani 1 2 d SDU . .
C20 C 0.9037(2) 0.0963(2) -0.1411(9) 0.046(3) Uani 1 2 d SDU A .
C21 C 0.8629(3) 0.1371(3) -0.0489(12) 0.103(6) Uani 1 2 d SDU . .
H21A H 0.9099 0.1840 0.0101 0.155 Uiso 0.50 1 calc PR A .
H21B H 0.8168 0.0903 0.0114 0.155 Uiso 0.50 1 calc PR . .
H21C H 0.8352 0.1637 -0.1076 0.155 Uiso 1 2 calc SR . .
C22 C 0.9753(5) 0.1667(6) -0.2356(9) 0.086(3) Uani 1 1 d DU . .
H22A H 1.0008 0.1384 -0.2954 0.130 Uiso 1 1 calc R A .
H22B H 1.0231 0.2136 -0.1777 0.130 Uiso 1 1 calc R . .
H22C H 0.9483 0.1937 -0.2951 0.130 Uiso 1 1 calc R . .
O3 O 0.2681(6) 0.5646(5) 0.7775(9) 0.041(2) Uiso 0.50 1 d PDU B -1
C30 C 0.2382(11) 0.4739(6) 0.7370(10) 0.047(3) Uiso 1 2 d SDU B -1
C31 C 0.1869(11) 0.4166(10) 0.8633(14) 0.084(5) Uiso 0.50 1 d PDU B -1
H31A H 0.1351 0.4245 0.8831 0.125 Uiso 0.50 1 calc PR B -1
H31B H 0.2268 0.4353 0.9455 0.125 Uiso 0.50 1 calc PR B -1
H31C H 0.1656 0.3530 0.8426 0.125 Uiso 0.50 1 calc PR B -1
C32 C 0.3186(11) 0.4642(12) 0.698(2) 0.077(5) Uiso 0.50 1 d PDU B -1
H32A H 0.3488 0.5019 0.6154 0.115 Uiso 0.50 1 calc PR B -1
H32B H 0.2982 0.4011 0.6753 0.115 Uiso 0.50 1 calc PR B -1
H32C H 0.3608 0.4835 0.7771 0.115 Uiso 0.50 1 calc PR B -1
C33 C 0.1747(11) 0.4542(13) 0.6129(15) 0.089(5) Uiso 0.50 1 d PDU B -1
H33A H 0.2085 0.4925 0.5330 0.134 Uiso 0.50 1 calc PR B -1
H33B H 0.1268 0.4666 0.6398 0.134 Uiso 0.50 1 calc PR B -1
H33C H 0.1481 0.3907 0.5859 0.134 Uiso 0.50 1 calc PR B -1
O4 O 0.2182(5) 0.6205(7) 1.0533(8) 0.043(2) Uiso 0.50 1 d PDU C -1
C40 C 0.1409(7) 0.5722(12) 1.1386(12) 0.057(3) Uiso 1 2 d SDU C -1
C41 C 0.1495(15) 0.6359(15) 1.2545(19) 0.103(7) Uiso 0.50 1 d PDU C -1
H41A H 0.2009 0.6482 1.3146 0.154 Uiso 0.50 1 calc PR C -1
H41B H 0.0942 0.6086 1.3110 0.154 Uiso 0.50 1 calc PR C -1
H41C H 0.1590 0.6924 1.2133 0.154 Uiso 0.50 1 calc PR C -1
C42 C 0.0600(11) 0.5560(14) 1.051(2) 0.103(7) Uiso 0.50 1 d PDU C -1
H42A H 0.0519 0.5151 0.9734 0.154 Uiso 0.50 1 calc PR C -1
H42B H 0.0699 0.6135 1.0135 0.154 Uiso 0.50 1 calc PR C -1
H42C H 0.0060 0.5289 1.1107 0.154 Uiso 0.50 1 calc PR C -1
C43 C 0.1224(14) 0.4811(12) 1.189(2) 0.104(7) Uiso 0.50 1 d PDU C -1
H43A H 0.1734 0.4881 1.2454 0.156 Uiso 0.50 1 calc PR C -1
H43B H 0.1139 0.4424 1.1077 0.156 Uiso 0.50 1 calc PR C -1
H43C H 0.0677 0.4535 1.2470 0.156 Uiso 0.50 1 calc PR C -1
O5 O 0.6328(7) 0.2311(7) 0.6664(13) 0.031(3) Uiso 0.294(3) 1 d PDU D -1
C50 C 0.5700(14) 0.1376(10) 0.6905(17) 0.067(9) Uiso 0.588(6) 2 d SPDU D -1
C51 C 0.5324(14) 0.0835(10) 0.5563(14) 0.042(4) Uiso 0.294(3) 1 d PDU D -1
H51A H 0.5818 0.0862 0.5003 0.063 Uiso 0.294(3) 1 calc PR D -1
H51B H 0.5016 0.1086 0.5016 0.063 Uiso 0.294(3) 1 calc PR D -1
H51C H 0.4895 0.0206 0.5803 0.063 Uiso 0.294(3) 1 calc PR D -1
C52 C 0.619(2) 0.0989(16) 0.771(3) 0.074(8) Uiso 0.294(3) 1 d PDU D -1
H52A H 0.6674 0.1015 0.7113 0.111 Uiso 0.294(3) 1 calc PR D -1
H52B H 0.5769 0.0361 0.7956 0.111 Uiso 0.294(3) 1 calc PR D -1
H52C H 0.6456 0.1341 0.8565 0.111 Uiso 0.294(3) 1 calc PR D -1
C53 C 0.4962(16) 0.1323(16) 0.785(2) 0.043(5) Uiso 0.294(3) 1 d PDU D -1
H53A H 0.5232 0.1683 0.8704 0.064 Uiso 0.294(3) 1 calc PR D -1
H53B H 0.4554 0.0694 0.8118 0.064 Uiso 0.294(3) 1 calc PR D -1
H53C H 0.4624 0.1559 0.7351 0.064 Uiso 0.294(3) 1 calc PR D -1
O5' O 0.6193(15) 0.2174(9) 0.6123(17) 0.029(5) Uiso 0.206(3) 1 d PDU D -2
C50' C 0.5825(13) 0.1398(11) 0.6998(19) 0.026(7) Uiso 0.206(3) 1 d PDU D -2
C51' C 0.5165(18) 0.0588(14) 0.614(3) 0.058(7) Uiso 0.206(3) 1 d PDU D -2
H51D H 0.5477 0.0518 0.5323 0.086 Uiso 0.206(3) 1 calc PR D -2
H51E H 0.4673 0.0679 0.5808 0.086 Uiso 0.206(3) 1 calc PR D -2
H51F H 0.4917 0.0045 0.6722 0.086 Uiso 0.206(3) 1 calc PR D -2
C52' C 0.6596(17) 0.127(2) 0.745(3) 0.056(9) Uiso 0.206(3) 1 d PDU D -2
H52D H 0.6887 0.1193 0.6621 0.084 Uiso 0.206(3) 1 calc PR D -2
H52E H 0.6369 0.0741 0.8059 0.084 Uiso 0.206(3) 1 calc PR D -2
H52F H 0.7035 0.1808 0.7977 0.084 Uiso 0.206(3) 1 calc PR D -2
C53' C 0.531(2) 0.151(3) 0.822(3) 0.098(13) Uiso 0.206(3) 1 d PDU D -2
H53D H 0.5720 0.2046 0.8763 0.147 Uiso 0.206(3) 1 calc PR D -2
H53E H 0.5074 0.0976 0.8830 0.147 Uiso 0.206(3) 1 calc PR D -2
H53F H 0.4813 0.1572 0.7852 0.147 Uiso 0.206(3) 1 calc PR D -2
O6 O 0.7380(11) 0.4498(7) 0.3983(14) 0.041(4) Uiso 0.294(3) 1 d PDU D -1
C60 C 0.7750(12) 0.5332(7) 0.3209(13) 0.026(3) Uiso 0.294(3) 1 d PDU D -1
C61 C 0.810(3) 0.6066(12) 0.432(2) 0.073(7) Uiso 0.294(3) 1 d PDU D -1
H61A H 0.8597 0.6066 0.4840 0.109 Uiso 0.294(3) 1 calc PR D -1
H61B H 0.7615 0.5953 0.4981 0.109 Uiso 0.294(3) 1 calc PR D -1
H61C H 0.8320 0.6653 0.3870 0.109 Uiso 0.588(6) 2 calc SPR D -1
C62 C 0.8520(16) 0.5418(16) 0.232(3) 0.033(4) Uiso 0.294(3) 1 d PDU D -1
H62A H 0.8979 0.5415 0.2935 0.049 Uiso 0.294(3) 1 calc PR D -1
H62B H 0.8785 0.5985 0.1792 0.049 Uiso 0.294(3) 1 calc PR D -1
H62C H 0.8296 0.4911 0.1663 0.049 Uiso 0.294(3) 1 calc PR D -1
C63 C 0.702(2) 0.535(3) 0.234(4) 0.102(17) Uiso 0.294(3) 1 d PDU D -1
H63A H 0.6790 0.4867 0.1640 0.153 Uiso 0.294(3) 1 calc PR D -1
H63B H 0.7273 0.5935 0.1850 0.153 Uiso 0.294(3) 1 calc PR D -1
H63C H 0.6529 0.5276 0.2954 0.153 Uiso 0.294(3) 1 calc PR D -1
O6' O 0.710(2) 0.4311(9) 0.3344(18) 0.041(5) Uiso 0.206(3) 1 d PD D -2
C60' C 0.7680(13) 0.5188(8) 0.2791(15) 0.022(4) Uiso 0.206(3) 1 d PD D -2
C61' C 0.812(2) 0.5847(18) 0.400(3) 0.072(11) Uiso 0.206(3) 1 d PD D -2
H61D H 0.7647 0.5865 0.4570 0.108 Uiso 0.206(3) 1 calc PR D -2
H61E H 0.8525 0.6449 0.3627 0.108 Uiso 0.206(3) 1 calc PR D -2
H61F H 0.8455 0.5651 0.4593 0.108 Uiso 0.206(3) 1 calc PR D -2
C62' C 0.8389(17) 0.5150(19) 0.189(3) 0.043(6) Uiso 0.206(3) 1 d PD D -2
H62D H 0.8096 0.4716 0.1127 0.065 Uiso 0.206(3) 1 calc PR D -2
H62E H 0.8739 0.4962 0.2474 0.065 Uiso 0.206(3) 1 calc PR D -2
H62F H 0.8792 0.5748 0.1494 0.065 Uiso 0.206(3) 1 calc PR D -2
C63' C 0.7118(19) 0.547(2) 0.190(3) 0.052(8) Uiso 0.206(3) 1 d PD D -2
H63D H 0.6863 0.5055 0.1093 0.078 Uiso 0.206(3) 1 calc PR D -2
H63E H 0.7502 0.6083 0.1553 0.078 Uiso 0.206(3) 1 calc PR D -2
H63F H 0.6629 0.5438 0.2469 0.078 Uiso 0.206(3) 1 calc PR D -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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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'
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 O1 14.3(5) 6_545 . ?
O1 Sn1 O1 77.2(3) 6_545 4_665 ?
O1 Sn1 O1 67.1(5) . 4_665 ?
O1 Sn1 O1 85.2(5) 6_545 3_765 ?
O1 Sn1 O1 77.2(3) . 3_765 ?
O1 Sn1 O1 14.3(5) 4_665 3_765 ?
O1 Sn1 O1 77.2(3) 6_545 5_755 ?
O1 Sn1 O1 85.2(5) . 5_755 ?
O1 Sn1 O1 77.2(3) 4_665 5_755 ?
O1 Sn1 O1 67.1(5) 3_765 5_755 ?
O1 Sn1 O1 67.1(5) 6_545 2_645 ?
O1 Sn1 O1 77.2(3) . 2_645 ?
O1 Sn1 O1 85.2(5) 4_665 2_645 ?
O1 Sn1 O1 77.2(3) 3_765 2_645 ?
O1 Sn1 O1 14.3(5) 5_755 2_645 ?
O1 Sn1 Zr1 46.1(2) 6_545 . ?
O1 Sn1 Zr1 46.1(2) . . ?
O1 Sn1 Zr1 46.1(2) 4_665 . ?
O1 Sn1 Zr1 46.1(2) 3_765 . ?
O1 Sn1 Zr1 46.1(2) 5_755 . ?
O1 Sn1 Zr1 46.1(2) 2_645 . ?
O3 Sn2 O3 13.1(5) 6_565 3_565 ?
O3 Sn2 O3 76.7(3) 6_565 4_665 ?
O3 Sn2 O3 67.5(5) 3_565 4_665 ?
O3 Sn2 O3 67.5(5) 6_565 . ?
O3 Sn2 O3 76.7(3) 3_565 . ?
O3 Sn2 O3 84.1(5) 4_665 . ?
O3 Sn2 O3 84.1(5) 6_565 2_665 ?
O3 Sn2 O3 76.7(3) 3_565 2_665 ?
O3 Sn2 O3 13.1(5) 4_665 2_665 ?
O3 Sn2 O3 76.7(3) . 2_665 ?
O3 Sn2 O3 76.7(3) 6_565 5 ?
O3 Sn2 O3 84.1(5) 3_565 5 ?
O3 Sn2 O3 76.7(3) 4_665 5 ?
O3 Sn2 O3 13.1(5) . 5 ?
O3 Sn2 O3 67.5(5) 2_665 5 ?
O3 Sn2 Zr2 45.8(2) 6_565 . ?
O3 Sn2 Zr2 45.8(2) 3_565 . ?
O3 Sn2 Zr2 45.8(2) 4_665 . ?
O3 Sn2 Zr2 45.8(2) . . ?
O3 Sn2 Zr2 45.8(2) 2_665 . ?
O3 Sn2 Zr2 45.8(2) 5 . ?
O5 Sn3 O5 15.8(6) . 5_655 ?
O5 Sn3 O5 65.8(6) . 4_665 ?
O5 Sn3 O5 77.2(5) 5_655 4_665 ?
O5 Sn3 O5 77.2(5) . 2_655 ?
O5 Sn3 O5 85.9(6) 5_655 2_655 ?
O5 Sn3 O5 15.8(6) 4_665 2_655 ?
O5 Sn3 O5 85.9(6) . 6 ?
O5 Sn3 O5 77.2(5) 5_655 6 ?
O5 Sn3 O5 77.2(5) 4_665 6 ?
O5 Sn3 O5 65.8(6) 2_655 6 ?
O5 Sn3 O5 77.2(5) . 3_665 ?
O5 Sn3 O5 65.8(6) 5_655 3_665 ?
O5 Sn3 O5 85.9(6) 4_665 3_665 ?
O5 Sn3 O5 77.2(5) 2_655 3_665 ?
O5 Sn3 O5 15.8(6) 6 3_665 ?
O5 Sn3 Zr3 46.1(3) . . ?
O5 Sn3 Zr3 46.1(3) 5_655 . ?
O5 Sn3 Zr3 46.1(3) 4_665 . ?
O5 Sn3 Zr3 46.1(3) 2_655 . ?
O5 Sn3 Zr3 46.1(3) 6 . ?
O5 Sn3 Zr3 46.1(3) 3_665 . ?
O6' Sn3' O6' 6(2) 6 3_665 ?
O6' Sn3' O6' 75.0(6) 6 5_655 ?
O6' Sn3' O6' 71.4(15) 3_665 5_655 ?
O6' Sn3' O6' 78.3(16) 6 . ?
O6' Sn3' O6' 75.0(6) 3_665 . ?
O6' Sn3' O6' 6(2) 5_655 . ?
O6' Sn3' O6' 71.4(15) 6 2_655 ?
O6' Sn3' O6' 75.0(6) 3_665 2_655 ?
O6' Sn3' O6' 78.3(16) 5_655 2_655 ?
O6' Sn3' O6' 75.0(6) . 2_655 ?
O6' Sn3' O6' 75.0(6) 6 4_665 ?
O6' Sn3' O6' 78.3(16) 3_665 4_665 ?
O6' Sn3' O6' 75.0(6) 5_655 4_665 ?
O6' Sn3' O6' 71.4(15) . 4_665 ?
O6' Sn3' O6' 6(2) 2_655 4_665 ?
O6' Sn3' Zr3 44.7(4) 6 . ?
O6' Sn3' Zr3 44.7(4) 3_665 . ?
O6' Sn3' Zr3 44.7(4) 5_655 . ?
O6' Sn3' Zr3 44.7(4) . . ?
O6' Sn3' Zr3 44.7(4) 2_655 . ?
O6' Sn3' Zr3 44.7(4) 4_665 . ?
O2 Zr1 O2 98.8(3) 2_645 . ?
O2 Zr1 O2 98.8(3) 2_645 3_765 ?
O2 Zr1 O2 98.8(3) . 3_765 ?
O2 Zr1 O1 157.9(3) 2_645 3_765 ?
O2 Zr1 O1 99.8(3) . 3_765 ?
O2 Zr1 O1 90.0(3) 3_765 3_765 ?
O2 Zr1 O1 157.9(3) 2_645 4_665 ?
O2 Zr1 O1 90.0(3) . 4_665 ?
O2 Zr1 O1 99.8(3) 3_765 4_665 ?
O1 Zr1 O1 12.8(5) 3_765 4_665 ?
O2 Zr1 O1 99.8(3) 2_645 . ?
O2 Zr1 O1 90.0(3) . . ?
O2 Zr1 O1 157.9(3) 3_765 . ?
O1 Zr1 O1 68.5(3) 3_765 . ?
O1 Zr1 O1 59.8(4) 4_665 . ?
O2 Zr1 O1 99.8(3) 2_645 5_755 ?
O2 Zr1 O1 157.9(3) . 5_755 ?
O2 Zr1 O1 90.0(3) 3_765 5_755 ?
O1 Zr1 O1 59.8(4) 3_765 5_755 ?
O1 Zr1 O1 68.5(3) 4_665 5_755 ?
O1 Zr1 O1 75.2(4) . 5_755 ?
O2 Zr1 O1 90.0(3) 2_645 6_545 ?
O2 Zr1 O1 99.8(3) . 6_545 ?
O2 Zr1 O1 157.9(3) 3_765 6_545 ?
O1 Zr1 O1 75.2(4) 3_765 6_545 ?
O1 Zr1 O1 68.5(3) 4_665 6_545 ?
O1 Zr1 O1 12.8(5) . 6_545 ?
O1 Zr1 O1 68.5(3) 5_755 6_545 ?
O2 Zr1 O1 90.0(3) 2_645 2_645 ?
O2 Zr1 O1 157.9(3) . 2_645 ?
O2 Zr1 O1 99.8(3) 3_765 2_645 ?
O1 Zr1 O1 68.5(3) 3_765 2_645 ?
O1 Zr1 O1 75.2(4) 4_665 2_645 ?
O1 Zr1 O1 68.5(3) . 2_645 ?
O1 Zr1 O1 12.8(5) 5_755 2_645 ?
O1 Zr1 O1 59.8(4) 6_545 2_645 ?
O2 Zr1 Sn1 118.7(2) 2_645 . ?
O2 Zr1 Sn1 118.7(2) . . ?
O2 Zr1 Sn1 118.7(2) 3_765 . ?
O1 Zr1 Sn1 40.5(2) 3_765 . ?
O1 Zr1 Sn1 40.5(2) 4_665 . ?
O1 Zr1 Sn1 40.5(2) . . ?
O1 Zr1 Sn1 40.5(2) 5_755 . ?
O1 Zr1 Sn1 40.5(2) 6_545 . ?
O1 Zr1 Sn1 40.5(2) 2_645 . ?
O4 Zr2 O4 11.5(7) 4_665 3_565 ?
O4 Zr2 O4 90.2(6) 4_665 . ?
O4 Zr2 O4 99.5(3) 3_565 . ?
O4 Zr2 O4 99.5(3) 4_665 6_565 ?
O4 Zr2 O4 107.9(6) 3_565 6_565 ?
O4 Zr2 O4 11.5(7) . 6_565 ?
O4 Zr2 O4 99.5(3) 4_665 5 ?
O4 Zr2 O4 90.2(6) 3_565 5 ?
O4 Zr2 O4 107.9(6) . 5 ?
O4 Zr2 O4 99.5(3) 6_565 5 ?
O4 Zr2 O4 107.9(6) 4_665 2_665 ?
O4 Zr2 O4 99.5(3) 3_565 2_665 ?
O4 Zr2 O4 99.5(3) . 2_665 ?
O4 Zr2 O4 90.2(6) 6_565 2_665 ?
O4 Zr2 O4 11.5(7) 5 2_665 ?
O4 Zr2 O3 94.5(3) 4_665 6_565 ?
O4 Zr2 O3 101.8(4) 3_565 6_565 ?
O4 Zr2 O3 85.8(3) . 6_565 ?
O4 Zr2 O3 91.8(4) 6_565 6_565 ?
O4 Zr2 O3 160.2(3) 5 6_565 ?
O4 Zr2 O3 156.9(4) 2_665 6_565 ?
O4 Zr2 O3 85.8(3) 4_665 3_565 ?
O4 Zr2 O3 91.8(4) 3_565 3_565 ?
O4 Zr2 O3 94.5(3) . 3_565 ?
O4 Zr2 O3 101.8(4) 6_565 3_565 ?
O4 Zr2 O3 156.9(4) 5 3_565 ?
O4 Zr2 O3 160.2(3) 2_665 3_565 ?
O3 Zr2 O3 12.2(5) 6_565 3_565 ?
O4 Zr2 O3 156.9(4) 4_665 . ?
O4 Zr2 O3 160.2(3) 3_565 . ?
O4 Zr2 O3 91.8(4) . . ?
O4 Zr2 O3 85.8(3) 6_565 . ?
O4 Zr2 O3 101.8(4) 5 . ?
O4 Zr2 O3 94.5(4) 2_665 . ?
O3 Zr2 O3 62.7(4) 6_565 . ?
O3 Zr2 O3 71.0(3) 3_565 . ?
O4 Zr2 O3 160.2(3) 4_665 5 ?
O4 Zr2 O3 156.9(4) 3_565 5 ?
O4 Zr2 O3 101.8(4) . 5 ?
O4 Zr2 O3 94.5(4) 6_565 5 ?
O4 Zr2 O3 91.8(4) 5 5 ?
O4 Zr2 O3 85.8(3) 2_665 5 ?
O3 Zr2 O3 71.0(3) 6_565 5 ?
O3 Zr2 O3 77.6(4) 3_565 5 ?
O3 Zr2 O3 12.2(5) . 5 ?
O4 Zr2 O3 91.8(4) 4_665 4_665 ?
O4 Zr2 O3 85.8(3) 3_565 4_665 ?
O4 Zr2 O3 156.9(4) . 4_665 ?
O4 Zr2 O3 160.2(3) 6_565 4_665 ?
O4 Zr2 O3 94.5(4) 5 4_665 ?
O4 Zr2 O3 101.8(4) 2_665 4_665 ?
O3 Zr2 O3 71.0(3) 6_565 4_665 ?
O3 Zr2 O3 62.7(4) 3_565 4_665 ?
O3 Zr2 O3 77.6(4) . 4_665 ?
O3 Zr2 O3 71.0(3) 5 4_665 ?
O4 Zr2 O3 101.8(4) 4_665 2_665 ?
O4 Zr2 O3 94.5(4) 3_565 2_665 ?
O4 Zr2 O3 160.2(3) . 2_665 ?
O4 Zr2 O3 156.9(4) 6_565 2_665 ?
O4 Zr2 O3 85.8(3) 5 2_665 ?
O4 Zr2 O3 91.8(4) 2_665 2_665 ?
O3 Zr2 O3 77.6(4) 6_565 2_665 ?
O3 Zr2 O3 71.0(3) 3_565 2_665 ?
O3 Zr2 O3 71.0(3) . 2_665 ?
O3 Zr2 O3 62.7(4) 5 2_665 ?
O3 Zr2 O3 12.2(5) 4_665 2_665 ?
O6 Zr3 O6 13.0(10) 6 3_665 ?
O6 Zr3 O6 98.5(5) 6 4_665 ?
O6 Zr3 O6 88.0(9) 3_665 4_665 ?
O6 Zr3 O6 107.8(9) 6 2_655 ?
O6 Zr3 O6 98.5(5) 3_665 2_655 ?
O6 Zr3 O6 13.0(10) 4_665 2_655 ?
O6 Zr3 O6 88.0(9) 6 . ?
O6 Zr3 O6 98.5(5) 3_665 . ?
O6 Zr3 O6 107.8(9) 4_665 . ?
O6 Zr3 O6 98.5(5) 2_655 . ?
O6 Zr3 O6 98.5(5) 6 5_655 ?
O6 Zr3 O6 107.8(9) 3_665 5_655 ?
O6 Zr3 O6 98.5(5) 4_665 5_655 ?
O6 Zr3 O6 88.0(9) 2_655 5_655 ?
O6 Zr3 O6 13.0(10) . 5_655 ?
O6 Zr3 O5' 84.1(9) 6 . ?
O6 Zr3 O5' 75.0(5) 3_665 . ?
O6 Zr3 O5' 82.3(8) 4_665 . ?
O6 Zr3 O5' 92.4(4) 2_655 . ?
O6 Zr3 O5' 168.1(5) . . ?
O6 Zr3 O5' 177.1(9) 5_655 . ?
O6 Zr3 O5' 75.0(5) 6 4_665 ?
O6 Zr3 O5' 84.1(9) 3_665 4_665 ?
O6 Zr3 O5' 168.1(5) 4_665 4_665 ?
O6 Zr3 O5' 177.1(9) 2_655 4_665 ?
O6 Zr3 O5' 82.3(8) . 4_665 ?
O6 Zr3 O5' 92.4(4) 5_655 4_665 ?
O5' Zr3 O5' 87.0(12) . 4_665 ?
O6 Zr3 O5' 82.3(8) 6 2_655 ?
O6 Zr3 O5' 92.4(4) 3_665 2_655 ?
O6 Zr3 O5' 177.1(9) 4_665 2_655 ?
O6 Zr3 O5' 168.1(5) 2_655 2_655 ?
O6 Zr3 O5' 75.0(5) . 2_655 ?
O6 Zr3 O5' 84.1(9) 5_655 2_655 ?
O5' Zr3 O5' 95.0(7) . 2_655 ?
O5' Zr3 O5' 10.3(14) 4_665 2_655 ?
O6 Zr3 O5' 92.4(4) 6 5_655 ?
O6 Zr3 O5' 82.3(8) 3_665 5_655 ?
O6 Zr3 O5' 75.0(5) 4_665 5_655 ?
O6 Zr3 O5' 84.1(9) 2_655 5_655 ?
O6 Zr3 O5' 177.1(9) . 5_655 ?
O6 Zr3 O5' 168.1(5) 5_655 5_655 ?
O5' Zr3 O5' 10.3(14) . 5_655 ?
O5' Zr3 O5' 95.0(7) 4_665 5_655 ?
O5' Zr3 O5' 102.2(12) 2_655 5_655 ?
O6 Zr3 O5' 168.1(5) 6 6 ?
O6 Zr3 O5' 177.1(9) 3_665 6 ?
O6 Zr3 O5' 92.4(4) 4_665 6 ?
O6 Zr3 O5' 82.3(8) 2_655 6 ?
O6 Zr3 O5' 84.1(9) . 6 ?
O6 Zr3 O5' 75.0(5) 5_655 6 ?
O5' Zr3 O5' 102.2(12) . 6 ?
O5' Zr3 O5' 95.0(7) 4_665 6 ?
O5' Zr3 O5' 87.0(12) 2_655 6 ?
O5' Zr3 O5' 95.0(7) 5_655 6 ?
O6 Zr3 O5' 177.1(9) 6 3_665 ?
O6 Zr3 O5' 168.1(5) 3_665 3_665 ?
O6 Zr3 O5' 84.1(9) 4_665 3_665 ?
O6 Zr3 O5' 75.0(5) 2_655 3_665 ?
O6 Zr3 O5' 92.4(4) . 3_665 ?
O6 Zr3 O5' 82.3(8) 5_655 3_665 ?
O5' Zr3 O5' 95.0(7) . 3_665 ?
O5' Zr3 O5' 102.2(12) 4_665 3_665 ?
O5' Zr3 O5' 95.0(7) 2_655 3_665 ?
O5' Zr3 O5' 87.0(12) 5_655 3_665 ?
O5' Zr3 O5' 10.3(14) 6 3_665 ?
C10 O1 Sn1 122.5(6) . . ?
C10 O1 Zr1 136.4(7) . . ?
Sn1 O1 Zr1 93.4(3) . . ?
O1 C10 C13 113.0(11) . . ?
O1 C10 C12 108.2(10) . . ?
C13 C10 C12 110.0(10) . . ?
O1 C10 C11 108.6(7) . . ?
C13 C10 C11 111.7(11) . . ?
C12 C10 C11 105.0(10) . . ?
C20 O2 Zr1 173.2(6) . . ?
O2 C20 C21 108.6(7) . . ?
O2 C20 C22 109.6(5) . 4_665 ?
C21 C20 C22 110.9(6) . 4_665 ?
O2 C20 C22 109.6(5) . . ?
C21 C20 C22 110.9(6) . . ?
C22 C20 C22 107.2(9) 4_665 . ?
C30 O3 Sn2 117.3(6) . . ?
C30 O3 Zr2 143.7(7) . . ?
Sn2 O3 Zr2 92.1(3) . . ?
O3 C30 C32 109.6(11) . . ?
O3 C30 C31 105.6(9) . . ?
C32 C30 C31 112.8(12) . . ?
O3 C30 C33 106.2(11) . . ?
C32 C30 C33 111.9(12) . . ?
C31 C30 C33 110.4(12) . . ?
C40 O4 Zr2 165.7(10) . . ?
O4 C40 C41 105.8(13) . . ?
O4 C40 C43 116.1(14) . . ?
C41 C40 C43 114.4(12) . . ?
O4 C40 C42 107.3(11) . . ?
C41 C40 C42 106.4(14) . . ?
C43 C40 C42 106.5(13) . . ?
C50 O5 Sn3 123.2(9) . . ?
C50 O5 Zr3 138.8(10) . . ?
Sn3 O5 Zr3 89.6(4) . . ?
O5 C50 C52 107.3(15) . . ?
O5 C50 C51 113.7(12) . . ?
C52 C50 C51 108.2(14) . . ?
O5 C50 C53 107.4(14) . . ?
C52 C50 C53 107.9(13) . . ?
C51 C50 C53 112.0(15) . . ?
C50' O5' Zr3 174.4(15) . . ?
O5' C50' C52' 106.8(15) . . ?
O5' C50' C51' 108.6(14) . . ?
C52' C50' C51' 109.4(15) . . ?
O5' C50' C53' 110.1(16) . . ?
C52' C50' C53' 113.7(17) . . ?
C51' C50' C53' 108.1(16) . . ?
C60 O6 Zr3 170.2(13) . . ?
O6 C60 C62 108.1(12) . . ?
O6 C60 C63 110.2(15) . . ?
C62 C60 C63 112.6(13) . . ?
O6 C60 C61 105.1(11) . . ?
C62 C60 C61 110.0(15) . . ?
C63 C60 C61 110.5(16) . . ?
C60' O6' Sn3' 111.8(11) . . ?
C60' O6' Zr3 151.8(16) . . ?
Sn3' O6' Zr3 92.6(5) . . ?
O6' C60' C62' 108.4(15) . . ?
O6' C60' C61' 109.2(14) . . ?
C62' C60' C61' 110.6(15) . . ?
O6' C60' C63' 108.4(16) . . ?
C62' C60' C63' 110.2(14) . . ?
C61' C60' C63' 110.0(15) . . ?
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 2.082(8) 6_545 ?
Sn1 O1 2.082(8) . ?
Sn1 O1 2.082(8) 4_665 ?
Sn1 O1 2.082(8) 3_765 ?
Sn1 O1 2.082(8) 5_755 ?
Sn1 O1 2.082(8) 2_645 ?
Sn1 Zr1 3.1990(18) . ?
Sn2 O3 2.140(8) 6_565 ?
Sn2 O3 2.140(8) 3_565 ?
Sn2 O3 2.140(8) 4_665 ?
Sn2 O3 2.140(8) . ?
Sn2 O3 2.140(8) 2_665 ?
Sn2 O3 2.140(8) 5 ?
Sn2 Zr2 3.1876(19) . ?
Sn2' Zr2 2.915(14) . ?
Sn3 O5 2.146(13) . ?
Sn3 O5 2.146(13) 5_655 ?
Sn3 O5 2.146(13) 4_665 ?
Sn3 O5 2.146(13) 2_655 ?
Sn3 O5 2.146(13) 6 ?
Sn3 O5 2.146(13) 3_665 ?
Sn3 Zr3 3.068(5) . ?
Sn3' O6' 2.069(18) 6 ?
Sn3' O6' 2.069(18) 3_665 ?
Sn3' O6' 2.069(18) 5_655 ?
Sn3' O6' 2.069(18) . ?
Sn3' O6' 2.069(18) 2_655 ?
Sn3' O6' 2.069(18) 4_665 ?
Sn3' Zr3 3.043(5) . ?
Zr1 O2 1.948(6) 2_645 ?
Zr1 O2 1.948(6) . ?
Zr1 O2 1.948(6) 3_765 ?
Zr1 O1 2.309(8) 3_765 ?
Zr1 O1 2.309(8) 4_665 ?
Zr1 O1 2.309(8) . ?
Zr1 O1 2.309(8) 5_755 ?
Zr1 O1 2.309(8) 6_545 ?
Zr1 O1 2.309(8) 2_645 ?
Zr2 O4 1.951(7) 4_665 ?
Zr2 O4 1.951(8) 3_565 ?
Zr2 O4 1.951(7) . ?
Zr2 O4 1.951(8) 6_565 ?
Zr2 O4 1.951(7) 5 ?
Zr2 O4 1.951(7) 2_665 ?
Zr2 O3 2.286(8) 6_565 ?
Zr2 O3 2.286(8) 3_565 ?
Zr2 O3 2.286(8) . ?
Zr2 O3 2.286(8) 5 ?
Zr2 O3 2.286(8) 4_665 ?
Zr2 O3 2.286(8) 2_665 ?
Zr3 O6 1.992(10) 6 ?
Zr3 O6 1.992(10) 3_665 ?
Zr3 O6 1.992(10) 4_665 ?
Zr3 O6 1.992(10) 2_655 ?
Zr3 O6 1.992(10) . ?
Zr3 O6 1.992(10) 5_655 ?
Zr3 O5' 2.032(13) . ?
Zr3 O5' 2.032(13) 4_665 ?
Zr3 O5' 2.032(13) 2_655 ?
Zr3 O5' 2.032(13) 5_655 ?
Zr3 O5' 2.032(13) 6 ?
Zr3 O5' 2.032(13) 3_665 ?
O1 C10 1.444(9) . ?
C10 C13 1.511(13) . ?
C10 C12 1.515(11) . ?
C10 C11 1.531(9) . ?
O2 C20 1.412(7) . ?
C20 C21 1.494(9) . ?
C20 C22 1.511(7) 4_665 ?
C20 C22 1.511(7) . ?
O3 C30 1.424(9) . ?
C30 C32 1.514(13) . ?
C30 C31 1.520(11) . ?
C30 C33 1.521(12) . ?
O4 C40 1.413(10) . ?
C40 C41 1.503(13) . ?
C40 C43 1.507(13) . ?
C40 C42 1.516(12) . ?
O5 C50 1.432(13) . ?
C50 C52 1.514(13) . ?
C50 C51 1.516(13) . ?
C50 C53 1.517(13) . ?
O5' C50' 1.420(12) . ?
C50' C52' 1.503(13) . ?
C50' C51' 1.518(13) . ?
C50' C53' 1.520(13) . ?
O6 C60 1.441(10) . ?
C60 C62 1.508(12) . ?
C60 C63 1.514(13) . ?
C60 C61 1.519(12) . ?
O6' C60' 1.424(12) . ?
C60' C62' 1.512(13) . ?
C60' C61' 1.520(13) . ?
C60' C63' 1.526(13) . ?
