#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014045.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_7014045
loop_
_publ_author_name
'Möller, Andreas C'
'Heyn, Richard H.'
'Blom, Richard'
'Swang, Ole'
'Görbitz, Carl Henrik'
'Kopf, Jürgen'
_publ_section_title
;
 Synthesis, structure, and ethene polymerisation catalysis of 1- or
 2-silyl substituted bis[indenyl]zirconium(IV) dichlorides.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1578
_journal_page_last               1589
_journal_paper_doi               10.1039/b400505h
_journal_year                    2004
_chemical_formula_sum            'C24 H30 Cl2 Si2 Zr'
_chemical_formula_weight         536.78
_chemical_name_common
'Bis(2-(trimethylsilyl)indenyl)zirconium(IV) dichloride'
_chemical_name_systematic
;
Bis[2-(trimethylsilyl)indenyl]zirconium(IV) dichloride
;
_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                 112.415(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7631(6)
_cell_length_b                   34.995(3)
_cell_length_c                   8.1505(7)
_cell_measurement_reflns_used    17502
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.16
_cell_volume                     2574.3(4)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD Apex 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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37411
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7096
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         9196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0374
_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)+(0.0370P)²+1.5256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                8494
_reflns_number_total             9196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400505h.txt
_cod_data_source_block           amoeller
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014045
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
Zr Zr 0.340512(16) 0.124107(4) 0.455305(17) 0.01599(5) Uani 1 1 d . . .
Cl1 Cl 0.33568(5) 0.071967(12) 0.25608(5) 0.02742(9) Uani 1 1 d . . .
Cl2 Cl 0.36663(5) 0.172159(12) 0.25231(5) 0.02700(9) Uani 1 1 d . . .
Si1A Si 0.69678(5) 0.191807(14) 0.62074(7) 0.02642(10) Uani 1 1 d . . .
Si1B Si -0.03267(6) 0.063937(16) 0.21696(8) 0.03284(12) Uani 1 1 d . . .
C1A C 0.55354(18) 0.08246(5) 0.6629(2) 0.0213(3) Uani 1 1 d . . .
C2A C 0.49298(18) 0.10265(4) 0.77289(19) 0.0199(3) Uani 1 1 d . . .
C3A C 0.51734(17) 0.14263(4) 0.75491(19) 0.0203(3) Uani 1 1 d . . .
H3A H 0.4841 0.1629 0.8080 0.030(6) Uiso 1 1 calc R . .
C4A C 0.59952(17) 0.14699(5) 0.6444(2) 0.0214(3) Uani 1 1 d . . .
C5A C 0.61410(18) 0.11002(5) 0.5814(2) 0.0220(3) Uani 1 1 d . . .
H5A H 0.6576 0.1045 0.4978 0.025(5) Uiso 1 1 calc R . .
C6A C 0.4283(2) 0.08206(5) 0.8760(2) 0.0247(3) Uani 1 1 d . . .
H6A H 0.3894 0.0951 0.9509 0.032(6) Uiso 1 1 calc R . .
C7A C 0.4237(2) 0.04300(5) 0.8646(2) 0.0297(4) Uani 1 1 d . . .
H7A H 0.3809 0.0289 0.9327 0.032(6) Uiso 1 1 calc R . .
C8A C 0.4815(2) 0.02301(5) 0.7531(2) 0.0309(4) Uani 1 1 d . . .
H8A H 0.4755 -0.0041 0.7477 0.036(6) Uiso 1 1 calc R . .
C9A C 0.5452(2) 0.04178(5) 0.6540(2) 0.0276(3) Uani 1 1 d . . .
H9A H 0.5835 0.0280 0.5803 0.040(7) Uiso 1 1 calc R . .
C10A C 0.7671(2) 0.18472(7) 0.4406(3) 0.0391(4) Uani 1 1 d . . .
H10A H 0.8268 0.2069 0.4354 0.059(9) Uiso 1 1 calc R . .
H11A H 0.6832 0.1820 0.3269 0.058(9) Uiso 1 1 calc R . .
H12A H 0.8283 0.1616 0.4646 0.063(10) Uiso 1 1 calc R . .
C11A C 0.8565(2) 0.19662(7) 0.8393(3) 0.0417(5) Uani 1 1 d . . .
H13A H 0.9215 0.1743 0.8586 0.050(8) Uiso 1 1 calc R . .
H14A H 0.8191 0.1983 0.9349 0.050(8) Uiso 1 1 calc R . .
H15A H 0.9125 0.2198 0.8387 0.067(10) Uiso 1 1 calc R . .
C12A C 0.5780(2) 0.23513(5) 0.5882(3) 0.0354(4) Uani 1 1 d . . .
H16A H 0.6357 0.2579 0.5865 0.045(7) Uiso 1 1 calc R . .
H17A H 0.5430 0.2371 0.6858 0.066(10) Uiso 1 1 calc R . .
H18A H 0.4927 0.2331 0.4753 0.061(9) Uiso 1 1 calc R . .
C1B C 0.12964(17) 0.16760(4) 0.4510(2) 0.0192(3) Uani 1 1 d . . .
C2B C 0.16212(16) 0.14444(4) 0.60577(19) 0.0177(2) Uani 1 1 d . . .
C3B C 0.13265(17) 0.10554(4) 0.5476(2) 0.0198(3) Uani 1 1 d . . .
H3B H 0.1519 0.0838 0.6226 0.026(5) Uiso 1 1 calc R . .
C4B C 0.06965(17) 0.10503(4) 0.3587(2) 0.0212(3) Uani 1 1 d . . .
C5B C 0.07488(17) 0.14286(4) 0.3001(2) 0.0207(3) Uani 1 1 d . . .
H5B H 0.0466 0.1506 0.1799 0.026(5) Uiso 1 1 calc R . .
C6B C 0.20801(19) 0.16196(5) 0.7757(2) 0.0226(3) Uani 1 1 d . . .
H6B H 0.2264 0.1470 0.8793 0.024(5) Uiso 1 1 calc R . .
C7B C 0.2250(2) 0.20071(5) 0.7867(2) 0.0265(3) Uani 1 1 d . . .
H7B H 0.2545 0.2127 0.8995 0.035(6) Uiso 1 1 calc R . .
C8B C 0.1998(2) 0.22360(5) 0.6339(3) 0.0280(3) Uani 1 1 d . . .
H8B H 0.2159 0.2504 0.6470 0.034(6) Uiso 1 1 calc R . .
C9B C 0.1528(2) 0.20771(4) 0.4681(2) 0.0241(3) Uani 1 1 d . . .
H9B H 0.1359 0.2232 0.3665 0.035(6) Uiso 1 1 calc R . .
C10B C -0.0598(3) 0.07354(9) -0.0177(3) 0.0549(7) Uani 1 1 d . . .
H10B H 0.0367 0.0745 -0.0284 0.060(9) Uiso 1 1 calc R . .
H11B H -0.1107 0.0981 -0.0549 0.085(12) Uiso 1 1 calc R . .
H12B H -0.1199 0.0531 -0.0935 0.085(12) Uiso 1 1 calc R . .
C11B C -0.2148(3) 0.06396(8) 0.2428(4) 0.0564(7) Uani 1 1 d . . .
H13B H -0.2604 0.0893 0.2129 0.060(9) Uiso 1 1 calc R . .
H14B H -0.1993 0.0578 0.3659 0.082(12) Uiso 1 1 calc R . .
H15B H -0.2802 0.0448 0.1633 0.081(12) Uiso 1 1 calc R . .
C12B C 0.0593(3) 0.01738(6) 0.3006(4) 0.0497(6) Uani 1 1 d . . .
H16B H -0.0102 -0.0035 0.2465 0.073(10) Uiso 1 1 calc R . .
H17B H 0.0902 0.0164 0.4299 0.059(9) Uiso 1 1 calc R . .
H18B H 0.1464 0.0147 0.2696 0.083(12) Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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 Cl2 92.567(17) . . ?
Cl1 Zr C3A 133.07(4) . . ?
Cl2 Zr C3A 105.91(4) . . ?
Cl1 Zr C5B 96.13(4) . . ?
Cl2 Zr C5B 80.35(4) . . ?
C3A Zr C5B 128.89(5) . . ?
Cl1 Zr C3B 101.21(4) . . ?
Cl2 Zr C3B 133.54(4) . . ?
C3A Zr C3B 96.41(5) . . ?
C5B Zr C3B 54.35(5) . . ?
Cl1 Zr C5A 82.71(4) . . ?
Cl2 Zr C5A 92.45(4) . . ?
C3A Zr C5A 54.36(5) . . ?
C5B Zr C5A 172.67(5) . . ?
C3B Zr C5A 132.97(5) . . ?
Cl1 Zr C4A 113.80(4) . . ?
Cl2 Zr C4A 81.76(4) . . ?
C3A Zr C4A 32.97(5) . . ?
C5B Zr C4A 145.63(5) . . ?
C3B Zr C4A 129.31(5) . . ?
C5A Zr C4A 32.59(5) . . ?
Cl1 Zr C4B 80.97(4) . . ?
Cl2 Zr C4B 109.64(4) . . ?
C3A Zr C4B 128.66(5) . . ?
C5B Zr C4B 32.57(5) . . ?
C3B Zr C4B 32.75(5) . . ?
C5A Zr C4B 152.97(5) . . ?
C4A Zr C4B 161.52(5) . . ?
Cl1 Zr C1B 128.97(4) . . ?
Cl2 Zr C1B 82.64(4) . . ?
C3A Zr C1B 96.47(5) . . ?
C5B Zr C1B 32.89(5) . . ?
C3B Zr C1B 54.30(5) . . ?
C5A Zr C1B 147.96(5) . . ?
C4A Zr C1B 115.62(5) . . ?
C4B Zr C1B 54.11(5) . . ?
Cl1 Zr C2A 108.13(4) . . ?
Cl2 Zr C2A 135.87(4) . . ?
C3A Zr C2A 33.09(5) . . ?
C5B Zr C2A 132.85(5) . . ?
C3B Zr C2A 81.10(5) . . ?
C5A Zr C2A 53.98(5) . . ?
C4A Zr C2A 54.36(5) . . ?
C4B Zr C2A 111.80(5) . . ?
C1B Zr C2A 110.15(5) . . ?
Cl1 Zr C1A 79.58(4) . . ?
Cl2 Zr C1A 124.66(4) . . ?
C3A Zr C1A 54.29(5) . . ?
C5B Zr C1A 154.56(5) . . ?
C3B Zr C1A 101.53(5) . . ?
C5A Zr C1A 32.39(5) . . ?
C4A Zr C1A 53.93(5) . . ?
C4B Zr C1A 122.60(5) . . ?
C1B Zr C1A 142.44(5) . . ?
C2A Zr C1A 32.45(5) . . ?
Cl1 Zr C2B 132.76(4) . . ?
Cl2 Zr C2B 113.32(3) . . ?
C3A Zr C2B 78.62(5) . . ?
C5B Zr C2B 53.92(5) . . ?
C3B Zr C2B 32.70(5) . . ?
C5A Zr C2B 131.49(5) . . ?
C4A Zr C2B 108.72(5) . . ?
C4B Zr C2B 53.82(5) . . ?
C1B Zr C2B 32.33(5) . . ?
C2A Zr C2B 80.68(5) . . ?
C1A Zr C2B 111.47(5) . . ?
C10A Si1A C12A 113.15(10) . . ?
C10A Si1A C11A 109.78(11) . . ?
C12A Si1A C11A 107.99(11) . . ?
C10A Si1A C4A 108.82(9) . . ?
C12A Si1A C4A 112.42(9) . . ?
C11A Si1A C4A 104.31(9) . . ?
C10B Si1B C12B 113.28(13) . . ?
C10B Si1B C11B 110.34(14) . . ?
C12B Si1B C11B 107.83(14) . . ?
C10B Si1B C4B 109.18(11) . . ?
C12B Si1B C4B 112.11(10) . . ?
C11B Si1B C4B 103.66(10) . . ?
C5A C1A C9A 132.81(16) . . ?
C5A C1A C2A 107.58(14) . . ?
C9A C1A C2A 119.62(16) . . ?
C5A C1A Zr 71.62(9) . . ?
C9A C1A Zr 121.05(11) . . ?
C2A C1A Zr 73.13(8) . . ?
C6A C2A C1A 120.06(14) . . ?
C6A C2A C3A 132.93(15) . . ?
C1A C2A C3A 106.99(14) . . ?
C6A C2A Zr 121.86(11) . . ?
C1A C2A Zr 74.42(8) . . ?
C3A C2A Zr 70.47(8) . . ?
C4A C3A C2A 108.89(14) . . ?
C4A C3A Zr 75.75(9) . . ?
C2A C3A Zr 76.44(8) . . ?
C4A C3A H3A 125.6 . . ?
C2A C3A H3A 125.6 . . ?
Zr C3A H3A 114.4 . . ?
C5A C4A C3A 106.84(14) . . ?
C5A C4A Si1A 126.80(13) . . ?
C3A C4A Si1A 125.59(12) . . ?
C5A C4A Zr 72.95(9) . . ?
C3A C4A Zr 71.29(9) . . ?
Si1A C4A Zr 128.75(7) . . ?
C4A C5A C1A 109.44(14) . . ?
C4A C5A Zr 74.46(9) . . ?
C1A C5A Zr 76.00(9) . . ?
C4A C5A H5A 125.3 . . ?
C1A C5A H5A 125.3 . . ?
Zr C5A H5A 116.2 . . ?
C7A C6A C2A 118.41(17) . . ?
C7A C6A H6A 120.8 . . ?
C2A C6A H6A 120.8 . . ?
C6A C7A C8A 121.52(17) . . ?
C6A C7A H7A 119.2 . . ?
C8A C7A H7A 119.2 . . ?
C9A C8A C7A 121.60(16) . . ?
C9A C8A H8A 119.2 . . ?
C7A C8A H8A 119.2 . . ?
C8A C9A C1A 118.77(17) . . ?
C8A C9A H9A 120.6 . . ?
C1A C9A H9A 120.6 . . ?
Si1A C10A H10A 109.5 . . ?
Si1A C10A H11A 109.5 . . ?
H10A C10A H11A 109.5 . . ?
Si1A C10A H12A 109.5 . . ?
H10A C10A H12A 109.5 . . ?
H11A C10A H12A 109.5 . . ?
Si1A C11A H13A 109.5 . . ?
Si1A C11A H14A 109.5 . . ?
H13A C11A H14A 109.5 . . ?
Si1A C11A H15A 109.5 . . ?
H13A C11A H15A 109.5 . . ?
H14A C11A H15A 109.5 . . ?
Si1A C12A H16A 109.5 . . ?
Si1A C12A H17A 109.5 . . ?
H16A C12A H17A 109.5 . . ?
Si1A C12A H18A 109.5 . . ?
H16A C12A H18A 109.5 . . ?
H17A C12A H18A 109.5 . . ?
C9B C1B C2B 120.04(14) . . ?
C9B C1B C5B 132.51(14) . . ?
C2B C1B C5B 107.45(13) . . ?
C9B C1B Zr 119.43(11) . . ?
C2B C1B Zr 75.11(9) . . ?
C5B C1B Zr 71.67(9) . . ?
C6B C2B C1B 119.77(14) . . ?
C6B C2B C3B 132.86(14) . . ?
C1B C2B C3B 107.31(13) . . ?
C6B C2B Zr 124.21(11) . . ?
C1B C2B Zr 72.55(9) . . ?
C3B C2B Zr 70.62(9) . . ?
C4B C3B C2B 108.60(13) . . ?
C4B C3B Zr 75.16(9) . . ?
C2B C3B Zr 76.68(9) . . ?
C4B C3B H3B 125.7 . . ?
C2B C3B H3B 125.7 . . ?
Zr C3B H3B 114.6 . . ?
C5B C4B C3B 107.27(13) . . ?
C5B C4B Si1B 126.06(12) . . ?
C3B C4B Si1B 125.77(12) . . ?
C5B C4B Zr 72.05(9) . . ?
C3B C4B Zr 72.09(9) . . ?
Si1B C4B Zr 129.67(8) . . ?
C4B C5B C1B 109.02(13) . . ?
C4B C5B Zr 75.38(9) . . ?
C1B C5B Zr 75.43(9) . . ?
C4B C5B H5B 125.5 . . ?
C1B C5B H5B 125.5 . . ?
Zr C5B H5B 115.7 . . ?
C7B C6B C2B 118.52(15) . . ?
C7B C6B H6B 120.7 . . ?
C2B C6B H6B 120.7 . . ?
C6B C7B C8B 121.76(15) . . ?
C6B C7B H7B 119.1 . . ?
C8B C7B H7B 119.1 . . ?
C9B C8B C7B 121.13(15) . . ?
C9B C8B H8B 119.4 . . ?
C7B C8B H8B 119.4 . . ?
C8B C9B C1B 118.66(15) . . ?
C8B C9B H9B 120.7 . . ?
C1B C9B H9B 120.7 . . ?
Si1B C10B H10B 109.5 . . ?
Si1B C10B H11B 109.5 . . ?
H10B C10B H11B 109.5 . . ?
Si1B C10B H12B 109.5 . . ?
H10B C10B H12B 109.5 . . ?
H11B C10B H12B 109.5 . . ?
Si1B C11B H13B 109.5 . . ?
Si1B C11B H14B 109.5 . . ?
H13B C11B H14B 109.5 . . ?
Si1B C11B H15B 109.5 . . ?
H13B C11B H15B 109.5 . . ?
H14B C11B H15B 109.5 . . ?
Si1B C12B H16B 109.5 . . ?
Si1B C12B H17B 109.5 . . ?
H16B C12B H17B 109.5 . . ?
Si1B C12B H18B 109.5 . . ?
H16B C12B H18B 109.5 . . ?
H17B C12B H18B 109.5 . . ?
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 2.4310(4) . ?
Zr Cl2 2.4397(4) . ?
Zr C3A 2.4796(15) . ?
Zr C5B 2.5010(15) . ?
Zr C3B 2.5042(16) . ?
Zr C5A 2.5180(16) . ?
Zr C4A 2.5375(16) . ?
Zr C4B 2.5438(16) . ?
Zr C1B 2.5499(15) . ?
Zr C2A 2.5577(14) . ?
Zr C1A 2.5745(15) . ?
Zr C2B 2.5831(15) . ?
Si1A C10A 1.859(2) . ?
Si1A C12A 1.866(2) . ?
Si1A C11A 1.875(2) . ?
Si1A C4A 1.8811(17) . ?
Si1B C10B 1.859(3) . ?
Si1B C12B 1.860(3) . ?
Si1B C11B 1.869(3) . ?
Si1B C4B 1.8762(16) . ?
C1A C5A 1.421(2) . ?
C1A C9A 1.426(2) . ?
C1A C2A 1.434(2) . ?
C2A C6A 1.424(2) . ?
C2A C3A 1.436(2) . ?
C3A C4A 1.425(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.419(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.369(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.423(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.362(3) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H11A 0.9800 . ?
C10A H12A 0.9800 . ?
C11A H13A 0.9800 . ?
C11A H14A 0.9800 . ?
C11A H15A 0.9800 . ?
C12A H16A 0.9800 . ?
C12A H17A 0.9800 . ?
C12A H18A 0.9800 . ?
C1B C9B 1.420(2) . ?
C1B C2B 1.430(2) . ?
C1B C5B 1.431(2) . ?
C2B C6B 1.422(2) . ?
C2B C3B 1.434(2) . ?
C3B C4B 1.424(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.415(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.365(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.421(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.369(2) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9800 . ?
C10B H11B 0.9800 . ?
C10B H12B 0.9800 . ?
C11B H13B 0.9800 . ?
C11B H14B 0.9800 . ?
C11B H15B 0.9800 . ?
C12B H16B 0.9800 . ?
C12B H17B 0.9800 . ?
C12B H18B 0.9800 . ?
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 C1A C5A 92.82(9) . . . . ?
Cl2 Zr C1A C5A 6.94(11) . . . . ?
C3A Zr C1A C5A -78.09(10) . . . . ?
C5B Zr C1A C5A 175.13(11) . . . . ?
C3B Zr C1A C5A -167.73(9) . . . . ?
C4A Zr C1A C5A -37.09(9) . . . . ?
C4B Zr C1A C5A 164.94(9) . . . . ?
C1B Zr C1A C5A -123.10(10) . . . . ?
C2A Zr C1A C5A -115.68(14) . . . . ?
C2B Zr C1A C5A -135.15(9) . . . . ?
Cl1 Zr C1A C9A -36.65(13) . . . . ?
Cl2 Zr C1A C9A -122.54(13) . . . . ?
C3A Zr C1A C9A 152.43(16) . . . . ?
C5B Zr C1A C9A 45.7(2) . . . . ?
C3B Zr C1A C9A 62.79(15) . . . . ?
C5A Zr C1A C9A -129.47(18) . . . . ?
C4A Zr C1A C9A -166.57(17) . . . . ?
C4B Zr C1A C9A 35.47(16) . . . . ?
C1B Zr C1A C9A 107.42(14) . . . . ?
C2A Zr C1A C9A 114.85(18) . . . . ?
C2B Zr C1A C9A 95.37(14) . . . . ?
Cl1 Zr C1A C2A -151.50(9) . . . . ?
Cl2 Zr C1A C2A 122.62(9) . . . . ?
C3A Zr C1A C2A 37.58(9) . . . . ?
C5B Zr C1A C2A -69.19(15) . . . . ?
C3B Zr C1A C2A -52.05(10) . . . . ?
C5A Zr C1A C2A 115.68(14) . . . . ?
C4A Zr C1A C2A 78.59(10) . . . . ?
C4B Zr C1A C2A -79.38(10) . . . . ?
C1B Zr C1A C2A -7.42(14) . . . . ?
C2B Zr C1A C2A -19.47(10) . . . . ?
C5A C1A C2A C6A -178.06(14) . . . . ?
C9A C1A C2A C6A 1.6(2) . . . . ?
Zr C1A C2A C6A 118.15(14) . . . . ?
C5A C1A C2A C3A 0.41(17) . . . . ?
C9A C1A C2A C3A -179.96(14) . . . . ?
Zr C1A C2A C3A -63.38(10) . . . . ?
C5A C1A C2A Zr 63.79(11) . . . . ?
C9A C1A C2A Zr -116.58(14) . . . . ?
Cl1 Zr C2A C6A -86.45(13) . . . . ?
Cl2 Zr C2A C6A 159.65(11) . . . . ?
C3A Zr C2A C6A 129.08(18) . . . . ?
C5B Zr C2A C6A 30.75(16) . . . . ?
C3B Zr C2A C6A 12.51(13) . . . . ?
C5A Zr C2A C6A -152.68(15) . . . . ?
C4A Zr C2A C6A 166.83(15) . . . . ?
C4B Zr C2A C6A 0.87(14) . . . . ?
C1B Zr C2A C6A 59.15(14) . . . . ?
C1A Zr C2A C6A -116.04(17) . . . . ?
C2B Zr C2A C6A 45.64(13) . . . . ?
Cl1 Zr C2A C1A 29.59(10) . . . . ?
Cl2 Zr C2A C1A -84.31(10) . . . . ?
C3A Zr C2A C1A -114.88(14) . . . . ?
C5B Zr C2A C1A 146.79(9) . . . . ?
C3B Zr C2A C1A 128.55(10) . . . . ?
C5A Zr C2A C1A -36.64(9) . . . . ?
C4A Zr C2A C1A -77.13(10) . . . . ?
C4B Zr C2A C1A 116.90(10) . . . . ?
C1B Zr C2A C1A 175.19(9) . . . . ?
C2B Zr C2A C1A 161.68(10) . . . . ?
Cl1 Zr C2A C3A 144.47(9) . . . . ?
Cl2 Zr C2A C3A 30.57(12) . . . . ?
C5B Zr C2A C3A -98.33(11) . . . . ?
C3B Zr C2A C3A -116.57(10) . . . . ?
C5A Zr C2A C3A 78.24(10) . . . . ?
C4A Zr C2A C3A 37.75(9) . . . . ?
C4B Zr C2A C3A -128.21(9) . . . . ?
C1B Zr C2A C3A -69.93(10) . . . . ?
C1A Zr C2A C3A 114.88(14) . . . . ?
C2B Zr C2A C3A -83.44(10) . . . . ?
C6A C2A C3A C4A 174.71(16) . . . . ?
C1A C2A C3A C4A -3.48(17) . . . . ?
Zr C2A C3A C4A -69.50(11) . . . . ?
C6A C2A C3A Zr -115.79(18) . . . . ?
C1A C2A C3A Zr 66.02(10) . . . . ?
Cl1 Zr C3A C4A 64.77(10) . . . . ?
Cl2 Zr C3A C4A -44.51(9) . . . . ?
C5B Zr C3A C4A -134.85(9) . . . . ?
C3B Zr C3A C4A 176.66(9) . . . . ?
C5A Zr C3A C4A 36.89(9) . . . . ?
C4B Zr C3A C4A -177.01(8) . . . . ?
C1B Zr C3A C4A -128.67(9) . . . . ?
C2A Zr C3A C4A 113.89(14) . . . . ?
C1A Zr C3A C4A 77.05(10) . . . . ?
C2B Zr C3A C4A -155.76(10) . . . . ?
Cl1 Zr C3A C2A -49.11(11) . . . . ?
Cl2 Zr C3A C2A -158.39(8) . . . . ?
C5B Zr C3A C2A 111.26(10) . . . . ?
C3B Zr C3A C2A 62.77(10) . . . . ?
C5A Zr C3A C2A -77.00(10) . . . . ?
C4A Zr C3A C2A -113.89(14) . . . . ?
C4B Zr C3A C2A 69.11(11) . . . . ?
C1B Zr C3A C2A 117.45(10) . . . . ?
C1A Zr C3A C2A -36.84(9) . . . . ?
C2B Zr C3A C2A 90.35(10) . . . . ?
C2A C3A C4A C5A 5.18(17) . . . . ?
Zr C3A C4A C5A -64.79(11) . . . . ?
C2A C3A C4A Si1A -165.27(11) . . . . ?
Zr C3A C4A Si1A 124.77(12) . . . . ?
C2A C3A C4A Zr 69.97(10) . . . . ?
C10A Si1A C4A C5A 18.53(17) . . . . ?
C12A Si1A C4A C5A 144.67(14) . . . . ?
C11A Si1A C4A C5A -98.59(16) . . . . ?
C10A Si1A C4A C3A -172.91(14) . . . . ?
C12A Si1A C4A C3A -46.77(17) . . . . ?
C11A Si1A C4A C3A 69.97(16) . . . . ?
C10A Si1A C4A Zr -78.99(12) . . . . ?
C12A Si1A C4A Zr 47.15(13) . . . . ?
C11A Si1A C4A Zr 163.89(11) . . . . ?
Cl1 Zr C4A C5A -18.69(10) . . . . ?
Cl2 Zr C4A C5A -107.86(9) . . . . ?
C3A Zr C4A C5A 115.07(13) . . . . ?
C5B Zr C4A C5A -167.09(9) . . . . ?
C3B Zr C4A C5A 110.78(10) . . . . ?
C4B Zr C4A C5A 122.46(16) . . . . ?
C1B Zr C4A C5A 174.44(9) . . . . ?
C2A Zr C4A C5A 77.18(10) . . . . ?
C1A Zr C4A C5A 36.85(9) . . . . ?
C2B Zr C4A C5A 140.22(9) . . . . ?
Cl1 Zr C4A C3A -133.76(8) . . . . ?
Cl2 Zr C4A C3A 137.06(9) . . . . ?
C5B Zr C4A C3A 77.83(12) . . . . ?
C3B Zr C4A C3A -4.29(12) . . . . ?
C5A Zr C4A C3A -115.07(13) . . . . ?
C4B Zr C4A C3A 7.4(2) . . . . ?
C1B Zr C4A C3A 59.36(10) . . . . ?
C2A Zr C4A C3A -37.89(9) . . . . ?
C1A Zr C4A C3A -78.22(10) . . . . ?
C2B Zr C4A C3A 25.15(10) . . . . ?
Cl1 Zr C4A Si1A 105.18(9) . . . . ?
Cl2 Zr C4A Si1A 16.00(9) . . . . ?
C3A Zr C4A Si1A -121.06(15) . . . . ?
C5B Zr C4A Si1A -43.23(15) . . . . ?
C3B Zr C4A Si1A -125.35(9) . . . . ?
C5A Zr C4A Si1A 123.86(16) . . . . ?
C4B Zr C4A Si1A -113.67(16) . . . . ?
C1B Zr C4A Si1A -61.70(11) . . . . ?
C2A Zr C4A Si1A -158.95(13) . . . . ?
C1A Zr C4A Si1A 160.71(13) . . . . ?
C2B Zr C4A Si1A -95.92(10) . . . . ?
C3A C4A C5A C1A -4.95(17) . . . . ?
Si1A C4A C5A C1A 165.35(12) . . . . ?
Zr C4A C5A C1A -68.62(11) . . . . ?
C3A C4A C5A Zr 63.68(11) . . . . ?
Si1A C4A C5A Zr -126.03(12) . . . . ?
C9A C1A C5A C4A -176.73(17) . . . . ?
C2A C1A C5A C4A 2.83(18) . . . . ?
Zr C1A C5A C4A 67.61(11) . . . . ?
C9A C1A C5A Zr 115.66(18) . . . . ?
C2A C1A C5A Zr -64.78(11) . . . . ?
Cl1 Zr C5A C4A 162.81(9) . . . . ?
Cl2 Zr C5A C4A 70.53(9) . . . . ?
C3A Zr C5A C4A -37.34(9) . . . . ?
C3B Zr C5A C4A -98.64(11) . . . . ?
C4B Zr C5A C4A -143.96(12) . . . . ?
C1B Zr C5A C4A -9.49(15) . . . . ?
C2A Zr C5A C4A -78.45(10) . . . . ?
C1A Zr C5A C4A -115.17(14) . . . . ?
C2B Zr C5A C4A -54.00(12) . . . . ?
Cl1 Zr C5A C1A -82.02(9) . . . . ?
Cl2 Zr C5A C1A -174.29(9) . . . . ?
C3A Zr C5A C1A 77.84(10) . . . . ?
C3B Zr C5A C1A 16.53(12) . . . . ?
C4A Zr C5A C1A 115.17(14) . . . . ?
C4B Zr C5A C1A -28.79(16) . . . . ?
C1B Zr C5A C1A 105.69(12) . . . . ?
C2A Zr C5A C1A 36.72(9) . . . . ?
C2B Zr C5A C1A 61.18(11) . . . . ?
C1A C2A C6A C7A -1.1(2) . . . . ?
C3A C2A C6A C7A -179.06(17) . . . . ?
Zr C2A C6A C7A 88.61(18) . . . . ?
C2A C6A C7A C8A 0.0(3) . . . . ?
C6A C7A C8A C9A 0.6(3) . . . . ?
C7A C8A C9A C1A -0.1(3) . . . . ?
C5A C1A C9A C8A 178.55(17) . . . . ?
C2A C1A C9A C8A -1.0(2) . . . . ?
Zr C1A C9A C8A -88.25(18) . . . . ?
Cl1 Zr C1B C9B -132.81(11) . . . . ?
Cl2 Zr C1B C9B -45.48(12) . . . . ?
C3A Zr C1B C9B 59.80(13) . . . . ?
C5B Zr C1B C9B -129.08(17) . . . . ?
C3B Zr C1B C9B 153.06(14) . . . . ?
C5A Zr C1B C9B 37.34(17) . . . . ?
C4A Zr C1B C9B 31.69(14) . . . . ?
C4B Zr C1B C9B -166.26(14) . . . . ?
C2A Zr C1B C9B 90.87(12) . . . . ?
C1A Zr C1B C9B 95.10(14) . . . . ?
C2B Zr C1B C9B 116.40(16) . . . . ?
Cl1 Zr C1B C2B 110.78(8) . . . . ?
Cl2 Zr C1B C2B -161.88(9) . . . . ?
C3A Zr C1B C2B -56.60(9) . . . . ?
C5B Zr C1B C2B 114.51(13) . . . . ?
C3B Zr C1B C2B 36.66(8) . . . . ?
C5A Zr C1B C2B -79.06(13) . . . . ?
C4A Zr C1B C2B -84.71(9) . . . . ?
C4B Zr C1B C2B 77.34(9) . . . . ?
C2A Zr C1B C2B -25.53(10) . . . . ?
C1A Zr C1B C2B -21.30(13) . . . . ?
Cl1 Zr C1B C5B -3.73(11) . . . . ?
Cl2 Zr C1B C5B 83.61(9) . . . . ?
C3A Zr C1B C5B -171.11(9) . . . . ?
C3B Zr C1B C5B -77.86(10) . . . . ?
C5A Zr C1B C5B 166.42(10) . . . . ?
C4A Zr C1B C5B 160.77(9) . . . . ?
C4B Zr C1B C5B -37.18(9) . . . . ?
C2A Zr C1B C5B -140.05(9) . . . . ?
C1A Zr C1B C5B -135.81(10) . . . . ?
C2B Zr C1B C5B -114.51(13) . . . . ?
C9B C1B C2B C6B 4.3(2) . . . . ?
C5B C1B C2B C6B -175.18(14) . . . . ?
Zr C1B C2B C6B 119.94(14) . . . . ?
C9B C1B C2B C3B -178.16(15) . . . . ?
C5B C1B C2B C3B 2.41(17) . . . . ?
Zr C1B C2B C3B -62.47(11) . . . . ?
C9B C1B C2B Zr -115.69(15) . . . . ?
C5B C1B C2B Zr 64.87(11) . . . . ?
Cl1 Zr C2B C6B 147.35(11) . . . . ?
Cl2 Zr C2B C6B -94.93(13) . . . . ?
C3A Zr C2B C6B 7.64(13) . . . . ?
C5B Zr C2B C6B -152.25(15) . . . . ?
C3B Zr C2B C6B 129.26(17) . . . . ?
C5A Zr C2B C6B 21.39(15) . . . . ?
C4A Zr C2B C6B -6.00(14) . . . . ?
C4B Zr C2B C6B 167.12(15) . . . . ?
C1B Zr C2B C6B -114.56(16) . . . . ?
C2A Zr C2B C6B 41.23(13) . . . . ?
C1A Zr C2B C6B 51.67(14) . . . . ?
Cl1 Zr C2B C1B -98.09(9) . . . . ?
Cl2 Zr C2B C1B 19.63(9) . . . . ?
C3A Zr C2B C1B 122.20(9) . . . . ?
C5B Zr C2B C1B -37.69(9) . . . . ?
C3B Zr C2B C1B -116.18(13) . . . . ?
C5A Zr C2B C1B 135.95(9) . . . . ?
C4A Zr C2B C1B 108.56(9) . . . . ?
C4B Zr C2B C1B -78.32(9) . . . . ?
C2A Zr C2B C1B 155.79(9) . . . . ?
C1A Zr C2B C1B 166.23(9) . . . . ?
Cl1 Zr C2B C3B 18.09(10) . . . . ?
Cl2 Zr C2B C3B 135.81(8) . . . . ?
C3A Zr C2B C3B -121.62(9) . . . . ?
C5B Zr C2B C3B 78.49(9) . . . . ?
C5A Zr C2B C3B -107.87(10) . . . . ?
C4A Zr C2B C3B -135.26(9) . . . . ?
C4B Zr C2B C3B 37.86(9) . . . . ?
C1B Zr C2B C3B 116.18(13) . . . . ?
C2A Zr C2B C3B -88.03(9) . . . . ?
C1A Zr C2B C3B -77.59(9) . . . . ?
C6B C2B C3B C4B 171.82(17) . . . . ?
C1B C2B C3B C4B -5.32(18) . . . . ?
Zr C2B C3B C4B -69.05(11) . . . . ?
C6B C2B C3B Zr -119.12(18) . . . . ?
C1B C2B C3B Zr 63.74(11) . . . . ?
Cl1 Zr C3B C4B -52.87(9) . . . . ?
Cl2 Zr C3B C4B 51.68(10) . . . . ?
C3A Zr C3B C4B 170.84(9) . . . . ?
C5B Zr C3B C4B 36.67(9) . . . . ?
C5A Zr C3B C4B -143.32(9) . . . . ?
C4A Zr C3B C4B 173.19(8) . . . . ?
C1B Zr C3B C4B 77.46(9) . . . . ?
C2A Zr C3B C4B -159.73(9) . . . . ?
C1A Zr C3B C4B -134.37(9) . . . . ?
C2B Zr C3B C4B 113.69(13) . . . . ?
Cl1 Zr C3B C2B -166.56(8) . . . . ?
Cl2 Zr C3B C2B -62.01(10) . . . . ?
C3A Zr C3B C2B 57.15(9) . . . . ?
C5B Zr C3B C2B -77.03(9) . . . . ?
C5A Zr C3B C2B 102.99(10) . . . . ?
C4A Zr C3B C2B 59.50(11) . . . . ?
C4B Zr C3B C2B -113.69(13) . . . . ?
C1B Zr C3B C2B -36.23(8) . . . . ?
C2A Zr C3B C2B 86.57(9) . . . . ?
C1A Zr C3B C2B 111.94(9) . . . . ?
C2B C3B C4B C5B 6.16(18) . . . . ?
Zr C3B C4B C5B -63.92(11) . . . . ?
C2B C3B C4B Si1B -163.48(12) . . . . ?
Zr C3B C4B Si1B 126.44(12) . . . . ?
C2B C3B C4B Zr 70.08(11) . . . . ?
C10B Si1B C4B C5B 23.44(19) . . . . ?
C12B Si1B C4B C5B 149.81(16) . . . . ?
C11B Si1B C4B C5B -94.16(19) . . . . ?
C10B Si1B C4B C3B -168.82(16) . . . . ?
C12B Si1B C4B C3B -42.45(18) . . . . ?
C11B Si1B C4B C3B 73.58(18) . . . . ?
C10B Si1B C4B Zr -72.79(14) . . . . ?
C12B Si1B C4B Zr 53.58(15) . . . . ?
C11B Si1B C4B Zr 169.61(14) . . . . ?
Cl1 Zr C4B C5B -116.73(9) . . . . ?
Cl2 Zr C4B C5B -27.21(10) . . . . ?
C3A Zr C4B C5B 103.95(10) . . . . ?
C3B Zr C4B C5B 115.64(13) . . . . ?
C5A Zr C4B C5B -170.29(10) . . . . ?
C4A Zr C4B C5B 98.81(18) . . . . ?
C1B Zr C4B C5B 37.56(9) . . . . ?
C2A Zr C4B C5B 137.27(9) . . . . ?
C1A Zr C4B C5B 171.88(9) . . . . ?
C2B Zr C4B C5B 77.84(10) . . . . ?
Cl1 Zr C4B C3B 127.64(9) . . . . ?
Cl2 Zr C4B C3B -142.85(8) . . . . ?
C3A Zr C4B C3B -11.69(11) . . . . ?
C5B Zr C4B C3B -115.64(13) . . . . ?
C5A Zr C4B C3B 74.07(14) . . . . ?
C4A Zr C4B C3B -16.8(2) . . . . ?
C1B Zr C4B C3B -78.07(9) . . . . ?
C2A Zr C4B C3B 21.63(10) . . . . ?
C1A Zr C4B C3B 56.24(10) . . . . ?
C2B Zr C4B C3B -37.80(9) . . . . ?
Cl1 Zr C4B Si1B 5.63(9) . . . . ?
Cl2 Zr C4B Si1B 95.14(10) . . . . ?
C3A Zr C4B Si1B -133.70(9) . . . . ?
C5B Zr C4B Si1B 122.35(15) . . . . ?
C3B Zr C4B Si1B -122.01(15) . . . . ?
C5A Zr C4B Si1B -47.94(17) . . . . ?
C4A Zr C4B Si1B -138.84(14) . . . . ?
C1B Zr C4B Si1B 159.92(13) . . . . ?
C2A Zr C4B Si1B -100.38(10) . . . . ?
C1A Zr C4B Si1B -65.77(12) . . . . ?
C2B Zr C4B Si1B -159.81(13) . . . . ?
C3B C4B C5B C1B -4.66(18) . . . . ?
Si1B C4B C5B C1B 164.94(12) . . . . ?
Zr C4B C5B C1B -68.61(11) . . . . ?
C3B C4B C5B Zr 63.95(11) . . . . ?
Si1B C4B C5B Zr -126.45(13) . . . . ?
C9B C1B C5B C4B -177.95(18) . . . . ?
C2B C1B C5B C4B 1.39(18) . . . . ?
Zr C1B C5B C4B 68.57(11) . . . . ?
C9B C1B C5B Zr 113.48(19) . . . . ?
C2B C1B C5B Zr -67.18(11) . . . . ?
Cl1 Zr C5B C4B 62.52(9) . . . . ?
Cl2 Zr C5B C4B 154.09(9) . . . . ?
C3A Zr C5B C4B -103.19(10) . . . . ?
C3B Zr C5B C4B -36.89(9) . . . . ?
C4A Zr C5B C4B -146.30(10) . . . . ?
C1B Zr C5B C4B -114.56(13) . . . . ?
C2A Zr C5B C4B -59.25(12) . . . . ?
C1A Zr C5B C4B -16.08(17) . . . . ?
C2B Zr C5B C4B -77.54(10) . . . . ?
Cl1 Zr C5B C1B 177.08(8) . . . . ?
Cl2 Zr C5B C1B -91.34(9) . . . . ?
C3A Zr C5B C1B 11.37(12) . . . . ?
C3B Zr C5B C1B 77.67(10) . . . . ?
C4A Zr C5B C1B -31.74(14) . . . . ?
C4B Zr C5B C1B 114.56(13) . . . . ?
C2A Zr C5B C1B 55.31(11) . . . . ?
C1A Zr C5B C1B 98.48(14) . . . . ?
C2B Zr C5B C1B 37.03(8) . . . . ?
C1B C2B C6B C7B -2.4(2) . . . . ?
C3B C2B C6B C7B -179.22(17) . . . . ?
Zr C2B C6B C7B 85.98(18) . . . . ?
C2B C6B C7B C8B -0.7(3) . . . . ?
C6B C7B C8B C9B 2.1(3) . . . . ?
C7B C8B C9B C1B -0.2(3) . . . . ?
C2B C1B C9B C8B -2.9(3) . . . . ?
C5B C1B C9B C8B 176.32(18) . . . . ?
Zr C1B C9B C8B -92.11(18) . . . . ?
