#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321491.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_4321491
loop_
_publ_author_name
'Xu Cheng'
'Carla Slebodnick'
'Paul A. Deck'
'Damon R. Billodeaux'
'Frank R. Fronczek'
_publ_contact_author_address
; Department of Chemistry
  Virginia Tech
  Blacksburg, Virginia 24061-0212
;
_publ_contact_author_email       pdeck@vt.edu
_publ_contact_author_fax         540-231-3255
_publ_contact_author_name        'Paul A. Deck'
_publ_contact_author_phone       540-231-3493
_publ_section_title
;
 Selective Tin-Carbon Bond Cleavage Reactions of
 Trimethylstannylzirconocene Dichloride with Electrophiles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4921
_journal_page_last               4926
_journal_paper_doi               10.1021/ic991461s
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C15.50 H19 Cl3 Sn Zr'
_chemical_formula_sum            'C15.5 H19 Cl3 Sn Zr'
_chemical_formula_weight         521.57
_chemical_name_common            '(ClMe2SnCp)CpZrCl2 toluene solvate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.389(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6517(15)
_cell_length_b                   12.8720(10)
_cell_length_c                   14.1878(9)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.10
_cell_measurement_theta_min      4.94
_cell_volume                     3846.7(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6517
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        7.21
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.2622
_exptl_absorpt_correction_T_min  0.1596
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                3322
_reflns_number_total             5605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991461s_2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C15.50 H19 Cl3 Sn Zr'
_cod_database_code               4321491
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zr Zr 0.27342(2) 0.63904(3) 0.23645(3) 0.02796(10) Uani 1 1 d . . .
Sn Sn 0.106938(14) 0.55265(3) 0.07329(2) 0.03420(9) Uani 1 1 d . . .
Cl1 Cl 0.34025(6) 0.78643(9) 0.21637(9) 0.0458(3) Uani 1 1 d . . .
Cl2 Cl 0.17432(6) 0.74085(10) 0.21337(9) 0.0494(3) Uani 1 1 d . . .
Cl3 Cl 0.08113(6) 0.40219(12) -0.02816(9) 0.0544(3) Uani 1 1 d . . .
C1 C 0.2479(3) 0.6076(7) 0.3969(4) 0.078(2) Uani 1 1 d . . .
H1 H 0.2065 0.6172 0.4030 0.094 Uiso 1 1 calc R . .
C2 C 0.2959(4) 0.6822(5) 0.4137(3) 0.0648(18) Uani 1 1 d . . .
H2 H 0.2923 0.7510 0.4317 0.078 Uiso 1 1 calc R . .
C3 C 0.3489(3) 0.6349(6) 0.3988(4) 0.072(2) Uani 1 1 d . . .
H3 H 0.3887 0.6653 0.4062 0.086 Uiso 1 1 calc R . .
C4 C 0.3336(5) 0.5352(6) 0.3711(4) 0.099(3) Uani 1 1 d . . .
H4 H 0.3615 0.4868 0.3555 0.119 Uiso 1 1 calc R . .
C5 C 0.2728(5) 0.5173(6) 0.3695(4) 0.093(3) Uani 1 1 d . . .
H5 H 0.2511 0.4551 0.3530 0.112 Uiso 1 1 calc R . .
C6 C 0.20777(19) 0.5440(3) 0.0957(3) 0.0281(8) Uani 1 1 d . . .
C7 C 0.2453(2) 0.6141(3) 0.0568(3) 0.0321(10) Uani 1 1 d . . .
H7 H 0.2302 0.6709 0.0176 0.039 Uiso 1 1 calc R . .
C8 C 0.3092(2) 0.5842(4) 0.0869(3) 0.0386(11) Uani 1 1 d . . .
H8 H 0.3435 0.6170 0.0707 0.046 Uiso 1 1 calc R . .
C9 C 0.3121(2) 0.4957(4) 0.1460(3) 0.0378(10) Uani 1 1 d . . .
H9 H 0.3486 0.4602 0.1767 0.045 Uiso 1 1 calc R . .
C10 C 0.2492(2) 0.4706(3) 0.1504(3) 0.0314(9) Uani 1 1 d . . .
H10 H 0.2372 0.4149 0.1839 0.038 Uiso 1 1 calc R . .
C11 C 0.0708(2) 0.6777(4) -0.0200(4) 0.0564(15) Uani 1 1 d . . .
H11A H 0.0256 0.6707 -0.0420 0.085 Uiso 1 1 calc R . .
H11B H 0.0899 0.6770 -0.0747 0.085 Uiso 1 1 calc R . .
H11C H 0.0806 0.7421 0.0144 0.085 Uiso 1 1 calc R . .
C12 C 0.0697(2) 0.5171(4) 0.1940(3) 0.0432(12) Uani 1 1 d . . .
H12A H 0.0969 0.5455 0.2515 0.065 Uiso 1 1 calc R . .
H12B H 0.0673 0.4431 0.2005 0.065 Uiso 1 1 calc R . .
H12C H 0.0280 0.5465 0.1852 0.065 Uiso 1 1 calc R . .
C13 C 0.5000 0.4034(10) 0.2500 0.115(5) Uani 1 2 d S . .
C14 C 0.4869(6) 0.4521(17) 0.1686(15) 0.236(12) Uani 1 1 d . . .
H14A H 0.4793 0.4100 0.1138 0.283 Uiso 1 1 calc R . .
C15 C 0.4829(9) 0.548(3) 0.1521(19) 0.34(2) Uani 1 1 d . . .
H15A H 0.4720 0.5834 0.0932 0.404 Uiso 1 1 calc R . .
C16 C 0.5000 0.590(2) 0.2500 0.26(3) Uani 1 2 d S . .
H16A H 0.5000 0.6625 0.2500 0.315 Uiso 1 2 calc SR . .
C17 C 0.5000 0.2991(15) 0.2500 0.36(2) Uani 1 2 d S . .
H17A H 0.4899 0.2743 0.1844 0.547 Uiso 0.50 1 calc PR . .
H17B H 0.4689 0.2743 0.2830 0.547 Uiso 0.50 1 calc PR . .
H17C H 0.5412 0.2743 0.2826 0.547 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Cl1 Zr C4 107.0(3) . . ?
Cl1 Zr C5 133.98(19) . . ?
C4 Zr C5 31.5(3) . . ?
Cl1 Zr Cl2 95.30(5) . . ?
C4 Zr Cl2 133.1(2) . . ?
C5 Zr Cl2 106.3(3) . . ?
Cl1 Zr C10 133.16(10) . . ?
C4 Zr C10 85.5(2) . . ?
C5 Zr C10 77.46(19) . . ?
Cl2 Zr C10 108.65(10) . . ?
Cl1 Zr C6 122.16(9) . . ?
C4 Zr C6 117.4(2) . . ?
C5 Zr C6 101.49(18) . . ?
Cl2 Zr C6 80.63(10) . . ?
C10 Zr C6 32.85(13) . . ?
Cl1 Zr C1 119.6(2) . . ?
C4 Zr C1 52.4(3) . . ?
C5 Zr C1 32.2(2) . . ?
Cl2 Zr C1 80.68(17) . . ?
C10 Zr C1 103.9(2) . . ?
C6 Zr C1 116.5(2) . . ?
Cl1 Zr C3 81.11(17) . . ?
C4 Zr C3 31.9(2) . . ?
C5 Zr C3 52.9(2) . . ?
Cl2 Zr C3 119.77(18) . . ?
C10 Zr C3 117.0(2) . . ?
C6 Zr C3 149.3(2) . . ?
C1 Zr C3 52.5(2) . . ?
Cl1 Zr C9 103.64(11) . . ?
C4 Zr C9 79.4(2) . . ?
C5 Zr C9 89.2(2) . . ?
Cl2 Zr C9 135.01(11) . . ?
C10 Zr C9 32.97(14) . . ?
C6 Zr C9 54.69(14) . . ?
C1 Zr C9 121.3(2) . . ?
C3 Zr C9 103.4(2) . . ?
Cl1 Zr C7 89.53(10) . . ?
C4 Zr C7 133.3(2) . . ?
C5 Zr C7 131.18(18) . . ?
Cl2 Zr C7 86.20(11) . . ?
C10 Zr C7 54.06(14) . . ?
C6 Zr C7 32.83(13) . . ?
C1 Zr C7 148.8(2) . . ?
C3 Zr C7 152.94(19) . . ?
C9 Zr C7 54.10(15) . . ?
Cl1 Zr C2 87.84(15) . . ?
C4 Zr C2 52.7(2) . . ?
C5 Zr C2 53.5(2) . . ?
Cl2 Zr C2 88.63(16) . . ?
C10 Zr C2 130.95(17) . . ?
C6 Zr C2 148.74(18) . . ?
C1 Zr C2 32.3(2) . . ?
C3 Zr C2 31.5(2) . . ?
C9 Zr C2 131.86(18) . . ?
C7 Zr C2 173.96(18) . . ?
Cl1 Zr C8 79.27(11) . . ?
C4 Zr C8 107.0(2) . . ?
C5 Zr C8 121.7(2) . . ?
Cl2 Zr C8 117.61(11) . . ?
C10 Zr C8 54.06(14) . . ?
C6 Zr C8 54.32(13) . . ?
C1 Zr C8 153.8(2) . . ?
C3 Zr C8 120.47(19) . . ?
C9 Zr C8 32.54(15) . . ?
C7 Zr C8 32.47(14) . . ?
C2 Zr C8 151.5(2) . . ?
C12 Sn C11 121.2(2) . . ?
C12 Sn C6 115.99(17) . . ?
C11 Sn C6 110.50(18) . . ?
C12 Sn Cl3 103.45(15) . . ?
C11 Sn Cl3 103.75(17) . . ?
C6 Sn Cl3 97.77(11) . . ?
C5 C1 C2 107.9(6) . . ?
C5 C1 Zr 72.3(3) . . ?
C2 C1 Zr 74.4(3) . . ?
C3 C2 C1 106.7(6) . . ?
C3 C2 Zr 73.7(3) . . ?
C1 C2 Zr 73.2(3) . . ?
C4 C3 C2 108.0(7) . . ?
C4 C3 Zr 71.9(3) . . ?
C2 C3 Zr 74.8(3) . . ?
C5 C4 C3 110.0(7) . . ?
C5 C4 Zr 74.7(4) . . ?
C3 C4 Zr 76.2(4) . . ?
C4 C5 C1 107.4(6) . . ?
C4 C5 Zr 73.8(4) . . ?
C1 C5 Zr 75.5(3) . . ?
C10 C6 C7 107.1(4) . . ?
C10 C6 Sn 128.1(3) . . ?
C7 C6 Sn 124.7(3) . . ?
C10 C6 Zr 73.4(2) . . ?
C7 C6 Zr 74.1(2) . . ?
Sn C6 Zr 117.93(16) . . ?
C8 C7 C6 108.7(4) . . ?
C8 C7 Zr 74.6(2) . . ?
C6 C7 Zr 73.1(2) . . ?
C7 C8 C9 108.0(4) . . ?
C7 C8 Zr 72.9(2) . . ?
C9 C8 Zr 72.8(2) . . ?
C8 C9 C10 107.5(4) . . ?
C8 C9 Zr 74.6(2) . . ?
C10 C9 Zr 72.9(2) . . ?
C6 C10 C9 108.7(4) . . ?
C6 C10 Zr 73.8(2) . . ?
C9 C10 Zr 74.1(2) . . ?
C14 C13 C14 122(3) 2_655 . ?
C14 C13 C17 119.1(13) 2_655 . ?
C14 C13 C17 119.1(13) . . ?
C15 C14 C13 130(3) . . ?
C14 C15 C16 101(2) . . ?
C15 C16 C15 137(4) 2_655 . ?
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
Zr Cl1 2.4422(12) . ?
Zr C4 2.445(6) . ?
Zr C5 2.456(6) . ?
Zr Cl2 2.4704(13) . ?
Zr C10 2.484(4) . ?
Zr C6 2.488(4) . ?
Zr C1 2.496(5) . ?
Zr C3 2.497(5) . ?
Zr C9 2.499(4) . ?
Zr C7 2.500(4) . ?
Zr C2 2.511(5) . ?
Zr C8 2.522(4) . ?
Sn C12 2.106(4) . ?
Sn C11 2.115(5) . ?
Sn C6 2.135(4) . ?
Sn Cl3 2.4005(14) . ?
C1 C5 1.374(10) . ?
C1 C2 1.394(9) . ?
C2 C3 1.359(8) . ?
C3 C4 1.360(10) . ?
C4 C5 1.332(12) . ?
C6 C10 1.406(6) . ?
C6 C7 1.410(5) . ?
C7 C8 1.404(6) . ?
C8 C9 1.407(7) . ?
C9 C10 1.414(6) . ?
C13 C14 1.287(15) 2_655 ?
C13 C14 1.287(15) . ?
C13 C17 1.34(2) . ?
C14 C15 1.26(4) . ?
C15 C16 1.46(4) . ?
C16 C15 1.46(4) 2_655 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Zr C1 C5 -126.6(5) . . . . ?
C4 Zr C1 C5 -37.3(4) . . . . ?
Cl2 Zr C1 C5 142.6(5) . . . . ?
C10 Zr C1 C5 35.6(6) . . . . ?
C6 Zr C1 C5 68.0(5) . . . . ?
C3 Zr C1 C5 -77.9(5) . . . . ?
C9 Zr C1 C5 5.0(6) . . . . ?
C7 Zr C1 C5 76.2(6) . . . . ?
C2 Zr C1 C5 -115.0(6) . . . . ?
C8 Zr C1 C5 5.7(8) . . . . ?
Cl1 Zr C1 C2 -11.5(5) . . . . ?
C4 Zr C1 C2 77.7(5) . . . . ?
C5 Zr C1 C2 115.0(6) . . . . ?
Cl2 Zr C1 C2 -102.4(4) . . . . ?
C10 Zr C1 C2 150.6(4) . . . . ?
C6 Zr C1 C2 -176.9(4) . . . . ?
C3 Zr C1 C2 37.1(4) . . . . ?
C9 Zr C1 C2 120.0(4) . . . . ?
C7 Zr C1 C2 -168.7(3) . . . . ?
C8 Zr C1 C2 120.7(5) . . . . ?
C5 C1 C2 C3 -1.6(6) . . . . ?
Zr C1 C2 C3 -66.7(4) . . . . ?
C5 C1 C2 Zr 65.1(4) . . . . ?
Cl1 Zr C2 C3 -76.4(4) . . . . ?
C4 Zr C2 C3 37.0(5) . . . . ?
C5 Zr C2 C3 76.7(5) . . . . ?
Cl2 Zr C2 C3 -171.8(4) . . . . ?
C10 Zr C2 C3 74.5(5) . . . . ?
C6 Zr C2 C3 118.9(5) . . . . ?
C1 Zr C2 C3 113.6(6) . . . . ?
C9 Zr C2 C3 30.0(5) . . . . ?
C7 Zr C2 C3 -140.7(16) . . . . ?
C8 Zr C2 C3 -13.8(7) . . . . ?
Cl1 Zr C2 C1 170.0(4) . . . . ?
C4 Zr C2 C1 -76.6(5) . . . . ?
C5 Zr C2 C1 -36.9(4) . . . . ?
Cl2 Zr C2 C1 74.6(4) . . . . ?
C10 Zr C2 C1 -39.1(5) . . . . ?
C6 Zr C2 C1 5.3(6) . . . . ?
C3 Zr C2 C1 -113.6(6) . . . . ?
C9 Zr C2 C1 -83.6(5) . . . . ?
C7 Zr C2 C1 105.7(17) . . . . ?
C8 Zr C2 C1 -127.4(5) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
Zr C2 C3 C4 -64.8(4) . . . . ?
C1 C2 C3 Zr 66.3(4) . . . . ?
Cl1 Zr C3 C4 -144.3(6) . . . . ?
C5 Zr C3 C4 36.3(5) . . . . ?
Cl2 Zr C3 C4 124.7(6) . . . . ?
C10 Zr C3 C4 -10.1(6) . . . . ?
C6 Zr C3 C4 -1.9(7) . . . . ?
C1 Zr C3 C4 77.1(5) . . . . ?
C9 Zr C3 C4 -42.3(6) . . . . ?
C7 Zr C3 C4 -73.2(6) . . . . ?
C2 Zr C3 C4 115.2(7) . . . . ?
C8 Zr C3 C4 -72.4(6) . . . . ?
Cl1 Zr C3 C2 100.5(4) . . . . ?
C4 Zr C3 C2 -115.2(7) . . . . ?
C5 Zr C3 C2 -79.0(5) . . . . ?
Cl2 Zr C3 C2 9.5(5) . . . . ?
C10 Zr C3 C2 -125.3(4) . . . . ?
C6 Zr C3 C2 -117.1(5) . . . . ?
C1 Zr C3 C2 -38.2(4) . . . . ?
C9 Zr C3 C2 -157.5(4) . . . . ?
C7 Zr C3 C2 171.6(4) . . . . ?
C8 Zr C3 C2 172.4(4) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
Zr C3 C4 C5 -67.7(5) . . . . ?
C2 C3 C4 Zr 66.7(4) . . . . ?
Cl1 Zr C4 C5 152.8(5) . . . . ?
Cl2 Zr C4 C5 38.1(7) . . . . ?
C10 Zr C4 C5 -73.3(5) . . . . ?
C6 Zr C4 C5 -65.4(5) . . . . ?
C1 Zr C4 C5 38.1(4) . . . . ?
C3 Zr C4 C5 115.7(7) . . . . ?
C9 Zr C4 C5 -106.1(5) . . . . ?
C7 Zr C4 C5 -101.1(5) . . . . ?
C2 Zr C4 C5 79.2(5) . . . . ?
C8 Zr C4 C5 -123.5(5) . . . . ?
Cl1 Zr C4 C3 37.1(5) . . . . ?
C5 Zr C4 C3 -115.7(7) . . . . ?
Cl2 Zr C4 C3 -77.6(7) . . . . ?
C10 Zr C4 C3 171.0(5) . . . . ?
C6 Zr C4 C3 178.9(4) . . . . ?
C1 Zr C4 C3 -77.5(5) . . . . ?
C9 Zr C4 C3 138.3(6) . . . . ?
C7 Zr C4 C3 143.2(4) . . . . ?
C2 Zr C4 C3 -36.5(4) . . . . ?
C8 Zr C4 C3 120.8(5) . . . . ?
C3 C4 C5 C1 0.1(8) . . . . ?
Zr C4 C5 C1 -68.6(4) . . . . ?
C3 C4 C5 Zr 68.7(5) . . . . ?
C2 C1 C5 C4 0.9(7) . . . . ?
Zr C1 C5 C4 67.4(5) . . . . ?
C2 C1 C5 Zr -66.5(4) . . . . ?
Cl1 Zr C5 C4 -37.4(7) . . . . ?
Cl2 Zr C5 C4 -152.0(5) . . . . ?
C10 Zr C5 C4 102.0(5) . . . . ?
C6 Zr C5 C4 124.5(5) . . . . ?
C1 Zr C5 C4 -113.4(6) . . . . ?
C3 Zr C5 C4 -36.7(4) . . . . ?
C9 Zr C5 C4 70.9(5) . . . . ?
C7 Zr C5 C4 108.5(5) . . . . ?
C2 Zr C5 C4 -76.3(5) . . . . ?
C8 Zr C5 C4 69.5(5) . . . . ?
Cl1 Zr C5 C1 75.9(7) . . . . ?
C4 Zr C5 C1 113.4(6) . . . . ?
Cl2 Zr C5 C1 -38.6(5) . . . . ?
C10 Zr C5 C1 -144.7(6) . . . . ?
C6 Zr C5 C1 -122.1(5) . . . . ?
C3 Zr C5 C1 76.7(4) . . . . ?
C9 Zr C5 C1 -175.7(5) . . . . ?
C7 Zr C5 C1 -138.1(4) . . . . ?
C2 Zr C5 C1 37.1(4) . . . . ?
C8 Zr C5 C1 -177.1(4) . . . . ?
C12 Sn C6 C10 38.9(4) . . . . ?
C11 Sn C6 C10 -178.1(4) . . . . ?
Cl3 Sn C6 C10 -70.2(3) . . . . ?
C12 Sn C6 C7 -140.8(3) . . . . ?
C11 Sn C6 C7 2.2(4) . . . . ?
Cl3 Sn C6 C7 110.1(3) . . . . ?
C12 Sn C6 Zr -51.3(3) . . . . ?
C11 Sn C6 Zr 91.6(2) . . . . ?
Cl3 Sn C6 Zr -160.48(15) . . . . ?
Cl1 Zr C6 C10 121.1(2) . . . . ?
C4 Zr C6 C10 -14.6(4) . . . . ?
C5 Zr C6 C10 -43.7(4) . . . . ?
Cl2 Zr C6 C10 -148.5(2) . . . . ?
C1 Zr C6 C10 -73.9(3) . . . . ?
C3 Zr C6 C10 -13.5(4) . . . . ?
C9 Zr C6 C10 37.0(2) . . . . ?
C7 Zr C6 C10 113.9(3) . . . . ?
C2 Zr C6 C10 -77.1(4) . . . . ?
C8 Zr C6 C10 77.3(3) . . . . ?
Cl1 Zr C6 C7 7.2(3) . . . . ?
C4 Zr C6 C7 -128.5(4) . . . . ?
C5 Zr C6 C7 -157.5(4) . . . . ?
Cl2 Zr C6 C7 97.6(2) . . . . ?
C10 Zr C6 C7 -113.9(3) . . . . ?
C1 Zr C6 C7 172.2(3) . . . . ?
C3 Zr C6 C7 -127.4(4) . . . . ?
C9 Zr C6 C7 -76.9(3) . . . . ?
C2 Zr C6 C7 169.0(3) . . . . ?
C8 Zr C6 C7 -36.6(2) . . . . ?
Cl1 Zr C6 Sn -114.12(16) . . . . ?
C4 Zr C6 Sn 110.2(3) . . . . ?
C5 Zr C6 Sn 81.2(3) . . . . ?
Cl2 Zr C6 Sn -23.73(16) . . . . ?
C10 Zr C6 Sn 124.8(3) . . . . ?
C1 Zr C6 Sn 50.9(3) . . . . ?
C3 Zr C6 Sn 111.3(3) . . . . ?
C9 Zr C6 Sn 161.8(3) . . . . ?
C7 Zr C6 Sn -121.3(3) . . . . ?
C2 Zr C6 Sn 47.7(4) . . . . ?
C8 Zr C6 Sn -157.9(3) . . . . ?
C10 C6 C7 C8 0.2(4) . . . . ?
Sn C6 C7 C8 179.9(3) . . . . ?
Zr C6 C7 C8 66.7(3) . . . . ?
C10 C6 C7 Zr -66.5(3) . . . . ?
Sn C6 C7 Zr 113.3(3) . . . . ?
Cl1 Zr C7 C8 70.5(3) . . . . ?
C4 Zr C7 C8 -42.8(5) . . . . ?
C5 Zr C7 C8 -85.8(5) . . . . ?
Cl2 Zr C7 C8 165.8(3) . . . . ?
C10 Zr C7 C8 -77.8(3) . . . . ?
C6 Zr C7 C8 -115.6(4) . . . . ?
C1 Zr C7 C8 -129.2(5) . . . . ?
C3 Zr C7 C8 1.3(6) . . . . ?
C9 Zr C7 C8 -36.8(3) . . . . ?
C2 Zr C7 C8 134.7(18) . . . . ?
Cl1 Zr C7 C6 -173.9(2) . . . . ?
C4 Zr C7 C6 72.8(5) . . . . ?
C5 Zr C7 C6 29.8(5) . . . . ?
Cl2 Zr C7 C6 -78.6(2) . . . . ?
C10 Zr C7 C6 37.8(2) . . . . ?
C1 Zr C7 C6 -13.6(5) . . . . ?
C3 Zr C7 C6 116.9(5) . . . . ?
C9 Zr C7 C6 78.8(3) . . . . ?
C2 Zr C7 C6 -109.7(18) . . . . ?
C8 Zr C7 C6 115.6(4) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
Zr C7 C8 C9 64.9(3) . . . . ?
C6 C7 C8 Zr -65.7(3) . . . . ?
Cl1 Zr C8 C7 -106.4(3) . . . . ?
C4 Zr C8 C7 148.9(4) . . . . ?
C5 Zr C8 C7 118.1(4) . . . . ?
Cl2 Zr C8 C7 -16.0(3) . . . . ?
C10 Zr C8 C7 77.8(3) . . . . ?
C6 Zr C8 C7 37.0(2) . . . . ?
C1 Zr C8 C7 114.5(5) . . . . ?
C3 Zr C8 C7 -179.3(3) . . . . ?
C9 Zr C8 C7 115.6(4) . . . . ?
C2 Zr C8 C7 -171.0(3) . . . . ?
Cl1 Zr C8 C9 138.0(3) . . . . ?
C4 Zr C8 C9 33.3(4) . . . . ?
C5 Zr C8 C9 2.5(4) . . . . ?
Cl2 Zr C8 C9 -131.6(2) . . . . ?
C10 Zr C8 C9 -37.8(3) . . . . ?
C6 Zr C8 C9 -78.6(3) . . . . ?
C1 Zr C8 C9 -1.1(5) . . . . ?
C3 Zr C8 C9 65.1(3) . . . . ?
C7 Zr C8 C9 -115.6(4) . . . . ?
C2 Zr C8 C9 73.4(5) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
Zr C8 C9 C10 66.0(3) . . . . ?
C7 C8 C9 Zr -65.0(3) . . . . ?
Cl1 Zr C9 C8 -42.6(3) . . . . ?
C4 Zr C9 C8 -147.7(4) . . . . ?
C5 Zr C9 C8 -177.9(3) . . . . ?
Cl2 Zr C9 C8 69.6(3) . . . . ?
C10 Zr C9 C8 114.3(4) . . . . ?
C6 Zr C9 C8 77.4(3) . . . . ?
C1 Zr C9 C8 179.4(3) . . . . ?
C3 Zr C9 C8 -126.5(3) . . . . ?
C7 Zr C9 C8 36.7(2) . . . . ?
C2 Zr C9 C8 -142.1(3) . . . . ?
Cl1 Zr C9 C10 -156.8(2) . . . . ?
C4 Zr C9 C10 98.0(4) . . . . ?
C5 Zr C9 C10 67.8(3) . . . . ?
Cl2 Zr C9 C10 -44.7(3) . . . . ?
C6 Zr C9 C10 -36.9(2) . . . . ?
C1 Zr C9 C10 65.2(3) . . . . ?
C3 Zr C9 C10 119.2(3) . . . . ?
C7 Zr C9 C10 -77.6(3) . . . . ?
C2 Zr C9 C10 103.6(3) . . . . ?
C8 Zr C9 C10 -114.3(4) . . . . ?
C7 C6 C10 C9 0.5(5) . . . . ?
Sn C6 C10 C9 -179.3(3) . . . . ?
Zr C6 C10 C9 -66.5(3) . . . . ?
C7 C6 C10 Zr 66.9(3) . . . . ?
Sn C6 C10 Zr -112.8(3) . . . . ?
C8 C9 C10 C6 -0.9(5) . . . . ?
Zr C9 C10 C6 66.2(3) . . . . ?
C8 C9 C10 Zr -67.2(3) . . . . ?
Cl1 Zr C10 C6 -83.8(3) . . . . ?
C4 Zr C10 C6 167.0(3) . . . . ?
C5 Zr C10 C6 136.1(4) . . . . ?
Cl2 Zr C10 C6 32.9(2) . . . . ?
C1 Zr C10 C6 117.6(3) . . . . ?
C3 Zr C10 C6 172.3(2) . . . . ?
C9 Zr C10 C6 -115.4(4) . . . . ?
C7 Zr C10 C6 -37.8(2) . . . . ?
C2 Zr C10 C6 138.0(3) . . . . ?
C8 Zr C10 C6 -78.2(3) . . . . ?
Cl1 Zr C10 C9 31.6(3) . . . . ?
C4 Zr C10 C9 -77.5(4) . . . . ?
C5 Zr C10 C9 -108.4(4) . . . . ?
Cl2 Zr C10 C9 148.4(2) . . . . ?
C6 Zr C10 C9 115.4(4) . . . . ?
C1 Zr C10 C9 -127.0(3) . . . . ?
C3 Zr C10 C9 -72.2(3) . . . . ?
C7 Zr C10 C9 77.7(3) . . . . ?
C2 Zr C10 C9 -106.6(3) . . . . ?
C8 Zr C10 C9 37.3(3) . . . . ?
C14 C13 C14 C15 -1.7(16) 2_655 . . . ?
C17 C13 C14 C15 178.3(16) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C14 C15 C16 C15 -1.1(11) . . . 2_655 ?
