#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:09:59 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179742 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003810.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_7003810
loop_
_publ_author_name
'Liu, Fu-Chen'
'Yang, Chien-Chan'
'Chen, Shou-Chon'
'Lee, Gene-Hsian'
'Peng, Shie-Ming'
_publ_section_title
;
 Novel μ3-oxo complexes prepared from Cp*Zr(BH3R)3 (R = H, CH3) and
 B(C6F5)3 in diethyl ether
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3599
_journal_page_last               3604
_journal_paper_doi               10.1039/b719863a
_journal_year                    2008
_chemical_formula_sum            'C13 H33 B3 Zr'
_chemical_formula_weight         313.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8250(3)
_cell_length_b                   7.8250(3)
_cell_length_c                   28.7350(11)
_cell_measurement_reflns_used    6320
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.60
_cell_volume                     1759.46(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17156
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.8394
_exptl_absorpt_correction_T_min  0.8394
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0257
_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)+(0.0344P)²+0.2734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3828
_reflns_number_total             4028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719863a.txt
_cod_data_source_block           ic9573
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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_sg_symbol_H-M      P4(3)
_cod_database_code               7003810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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 0.33118(2) 0.90785(2) 0.220270(8) 0.02016(6) Uani 1 1 d . . .
B1 B 0.1099(4) 0.7000(4) 0.22851(11) 0.0325(7) Uani 1 1 d . . .
H1A H 0.132(5) 0.805(4) 0.2567(13) 0.049 Uiso 1 1 d . . .
H1B H 0.125(5) 0.780(5) 0.1928(12) 0.049 Uiso 1 1 d . . .
H1C H 0.230(4) 0.633(4) 0.2339(12) 0.049 Uiso 1 1 d . . .
B2 B 0.5042(4) 0.7974(4) 0.15975(13) 0.0374(7) Uani 1 1 d . . .
H2A H 0.364(5) 0.830(5) 0.1536(14) 0.056 Uiso 1 1 d . . .
H2B H 0.549(5) 0.919(5) 0.1779(14) 0.056 Uiso 1 1 d . . .
H2C H 0.488(5) 0.688(5) 0.1898(14) 0.056 Uiso 1 1 d . . .
B3 B 0.4989(4) 0.8757(4) 0.28855(12) 0.0363(7) Uani 1 1 d . . .
H3A H 0.557(4) 0.972(5) 0.2614(13) 0.055 Uiso 1 1 d . . .
H3B H 0.339(4) 0.916(4) 0.2908(16) 0.055 Uiso 1 1 d . . .
H3C H 0.492(5) 0.754(5) 0.2729(13) 0.055 Uiso 1 1 d . . .
C1 C -0.0616(4) 0.5945(5) 0.23161(14) 0.0577(10) Uani 1 1 d . . .
H1D H -0.0357 0.4759 0.2399 0.087 Uiso 1 1 calc R . .
H1E H -0.1198 0.5974 0.2014 0.087 Uiso 1 1 calc R . .
H1F H -0.1358 0.6448 0.2554 0.087 Uiso 1 1 calc R . .
C2 C 0.6122(5) 0.7382(6) 0.11593(15) 0.0627(10) Uani 1 1 d . . .
H2D H 0.6827 0.6394 0.1244 0.094 Uiso 1 1 calc R . .
H2E H 0.6861 0.8320 0.1057 0.094 Uiso 1 1 calc R . .
H2F H 0.5345 0.7064 0.0906 0.094 Uiso 1 1 calc R . .
C3 C 0.6115(5) 0.8814(5) 0.33500(13) 0.0586(11) Uani 1 1 d . . .
H3D H 0.6408 0.7647 0.3444 0.088 Uiso 1 1 calc R . .
H3E H 0.5462 0.9370 0.3599 0.088 Uiso 1 1 calc R . .
H3F H 0.7166 0.9461 0.3291 0.088 Uiso 1 1 calc R . .
C4 C 0.2848(4) 1.1606(4) 0.16845(11) 0.0428(8) Uani 1 1 d . . .
C5 C 0.1239(4) 1.1126(4) 0.18480(10) 0.0319(6) Uani 1 1 d . . .
C6 C 0.1174(3) 1.1419(3) 0.23272(8) 0.0280(6) Uani 1 1 d . . .
C7 C 0.2742(4) 1.2078(3) 0.24671(10) 0.0363(7) Uani 1 1 d . . .
C8 C 0.3800(4) 1.2200(3) 0.20737(14) 0.0448(9) Uani 1 1 d . . .
C9 C 0.3440(8) 1.1658(6) 0.11871(16) 0.102(2) Uani 1 1 d . . .
H9A H 0.3133 1.2761 0.1049 0.153 Uiso 1 1 calc R . .
H9B H 0.2890 1.0734 0.1012 0.153 Uiso 1 1 calc R . .
H9C H 0.4683 1.1511 0.1176 0.153 Uiso 1 1 calc R . .
C10 C -0.0246(6) 1.0568(6) 0.15501(15) 0.0721(14) Uani 1 1 d . . .
H10A H -0.0891 1.1574 0.1448 0.108 Uiso 1 1 calc R . .
H10B H -0.0995 0.9816 0.1731 0.108 Uiso 1 1 calc R . .
H10C H 0.0183 0.9950 0.1277 0.108 Uiso 1 1 calc R . .
C11 C -0.0400(5) 1.1175(5) 0.26268(14) 0.0594(10) Uani 1 1 d . . .
H11A H -0.1063 1.2238 0.2633 0.089 Uiso 1 1 calc R . .
H11B H -0.0053 1.0875 0.2944 0.089 Uiso 1 1 calc R . .
H11C H -0.1104 1.0255 0.2497 0.089 Uiso 1 1 calc R . .
C12 C 0.3151(7) 1.2771(5) 0.29431(16) 0.0803(16) Uani 1 1 d . . .
H12A H 0.2821 1.3978 0.2959 0.120 Uiso 1 1 calc R . .
H12B H 0.4380 1.2664 0.3002 0.120 Uiso 1 1 calc R . .
H12C H 0.2518 1.2123 0.3179 0.120 Uiso 1 1 calc R . .
C13 C 0.5550(5) 1.2976(4) 0.2054(3) 0.111(3) Uani 1 1 d . . .
H13A H 0.5452 1.4209 0.2001 0.167 Uiso 1 1 calc R . .
H13B H 0.6201 1.2455 0.1800 0.167 Uiso 1 1 calc R . .
H13C H 0.6142 1.2772 0.2350 0.167 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'
B B 0.0013 0.0007 '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
B2 Zr B3 104.61(13) . . ?
B2 Zr B1 103.83(12) . . ?
B3 Zr B1 104.29(11) . . ?
B2 Zr C5 107.82(11) . . ?
B3 Zr C5 139.85(11) . . ?
B1 Zr C5 90.37(10) . . ?
B2 Zr C8 99.22(12) . . ?
B3 Zr C8 98.13(12) . . ?
B1 Zr C8 142.31(10) . . ?
C5 Zr C8 53.98(10) . . ?
B2 Zr C4 86.24(11) . . ?
B3 Zr C4 130.99(12) . . ?
B1 Zr C4 119.49(11) . . ?
C5 Zr C4 32.41(10) . . ?
C8 Zr C4 33.04(12) . . ?
B2 Zr C6 138.89(11) . . ?
B3 Zr C6 109.17(11) . . ?
B1 Zr C6 89.98(10) . . ?
C5 Zr C6 32.42(9) . . ?
C8 Zr C6 53.79(9) . . ?
C4 Zr C6 53.88(9) . . ?
B2 Zr C7 131.76(12) . . ?
B3 Zr C7 86.96(11) . . ?
B1 Zr C7 118.62(11) . . ?
C5 Zr C7 53.67(9) . . ?
C8 Zr C7 32.58(11) . . ?
C4 Zr C7 54.16(11) . . ?
C6 Zr C7 32.21(9) . . ?
B2 Zr H1A 132.0(10) . . ?
B3 Zr H1A 87.5(10) . . ?
B1 Zr H1A 29.2(10) . . ?
C5 Zr H1A 88.1(10) . . ?
C8 Zr H1A 125.3(10) . . ?
C4 Zr H1A 120.4(10) . . ?
C6 Zr H1A 72.9(10) . . ?
C7 Zr H1A 94.5(10) . . ?
B2 Zr H1B 89.4(10) . . ?
B3 Zr H1B 134.3(10) . . ?
B1 Zr H1B 30.3(10) . . ?
C5 Zr H1B 69.3(10) . . ?
C8 Zr H1B 122.6(10) . . ?
C4 Zr H1B 92.5(10) . . ?
C6 Zr H1B 83.5(10) . . ?
C7 Zr H1B 115.6(10) . . ?
H1A Zr H1B 53.5(13) . . ?
B2 Zr H1C 88.8(8) . . ?
B3 Zr H1C 87.2(8) . . ?
B1 Zr H1C 26.7(8) . . ?
C5 Zr H1C 116.2(8) . . ?
C8 Zr H1C 168.8(8) . . ?
C4 Zr H1C 141.5(8) . . ?
C6 Zr H1C 115.2(8) . . ?
C7 Zr H1C 139.0(8) . . ?
H1A Zr H1C 44.8(12) . . ?
H1B Zr H1C 49.3(13) . . ?
B2 Zr H2A 28.9(11) . . ?
B3 Zr H2A 132.9(11) . . ?
B1 Zr H2A 88.9(10) . . ?
C5 Zr H2A 83.5(11) . . ?
C8 Zr H2A 97.7(11) . . ?
C4 Zr H2A 72.1(11) . . ?
C6 Zr H2A 115.9(11) . . ?
C7 Zr H2A 126.1(11) . . ?
H1A Zr H2A 117.5(14) . . ?
H1B Zr H2A 65.8(14) . . ?
H1C Zr H2A 85.7(14) . . ?
B2 Zr H2B 28.8(11) . . ?
B3 Zr H2B 92.0(11) . . ?
B1 Zr H2B 132.5(11) . . ?
C5 Zr H2B 105.4(10) . . ?
C8 Zr H2B 75.5(11) . . ?
C4 Zr H2B 75.0(10) . . ?
C6 Zr H2B 126.6(11) . . ?
C7 Zr H2B 106.4(11) . . ?
H1A Zr H2B 159.0(14) . . ?
H1B Zr H2B 115.9(15) . . ?
H1C Zr H2B 114.3(13) . . ?
H2A Zr H2B 50.3(14) . . ?
B2 Zr H2C 30.4(10) . . ?
B3 Zr H2C 86.5(10) . . ?
B1 Zr H2C 85.1(10) . . ?
C5 Zr H2C 132.5(10) . . ?
C8 Zr H2C 126.6(10) . . ?
C4 Zr H2C 116.4(10) . . ?
C6 Zr H2C 164.3(10) . . ?
C7 Zr H2C 156.3(10) . . ?
H1A Zr H2C 108.0(14) . . ?
H1B Zr H2C 84.8(13) . . ?
H1C Zr H2C 63.3(13) . . ?
H2A Zr H2C 49.2(14) . . ?
H2B Zr H2C 51.1(15) . . ?
B2 Zr H3A 91.0(10) . . ?
B3 Zr H3A 29.5(10) . . ?
B1 Zr H3A 133.6(10) . . ?
C5 Zr H3A 126.9(10) . . ?
C8 Zr H3A 74.5(10) . . ?
C4 Zr H3A 105.0(10) . . ?
C6 Zr H3A 107.2(10) . . ?
C7 Zr H3A 76.5(10) . . ?
H1A Zr H3A 115.5(15) . . ?
H1B Zr H3A 162.5(14) . . ?
H1C Zr H3A 113.3(13) . . ?
H2A Zr H3A 118.6(14) . . ?
H2B Zr H3A 69.3(13) . . ?
H2C Zr H3A 86.8(13) . . ?
B2 Zr H3B 136.7(9) . . ?
B3 Zr H3B 32.9(9) . . ?
B1 Zr H3B 86.8(9) . . ?
C5 Zr H3B 114.1(9) . . ?
C8 Zr H3B 96.5(10) . . ?
C4 Zr H3B 125.0(10) . . ?
C6 Zr H3B 81.7(9) . . ?
C7 Zr H3B 70.9(10) . . ?
H1A Zr H3B 61.6(13) . . ?
H1B Zr H3B 115.0(13) . . ?
H1C Zr H3B 82.6(12) . . ?
H2A Zr H3B 161.9(15) . . ?
H2B Zr H3B 123.6(14) . . ?
H2C Zr H3B 112.9(14) . . ?
H3A Zr H3B 55.0(14) . . ?
B2 Zr H3C 88.8(9) . . ?
B3 Zr H3C 26.0(10) . . ?
B1 Zr H3C 88.5(10) . . ?
C5 Zr H3C 163.1(9) . . ?
C8 Zr H3C 121.6(10) . . ?
C4 Zr H3C 151.9(10) . . ?
C6 Zr H3C 130.7(9) . . ?
C7 Zr H3C 112.8(10) . . ?
H1A Zr H3C 82.7(13) . . ?
H1B Zr H3C 115.1(15) . . ?
H1C Zr H3C 65.9(13) . . ?
H2A Zr H3C 113.3(15) . . ?
H2B Zr H3C 87.6(13) . . ?
H2C Zr H3C 64.2(14) . . ?
H3A Zr H3C 47.4(15) . . ?
H3B Zr H3C 49.0(12) . . ?
C1 B1 Zr 168.2(2) . . ?
C1 B1 H1A 117.0(18) . . ?
Zr B1 H1A 58.8(18) . . ?
C1 B1 H1B 113.5(17) . . ?
Zr B1 H1B 59.6(17) . . ?
H1A B1 H1B 102(2) . . ?
C1 B1 H1C 118.3(18) . . ?
Zr B1 H1C 73.6(18) . . ?
H1A B1 H1C 97(2) . . ?
H1B B1 H1C 107(3) . . ?
C2 B2 Zr 174.2(3) . . ?
C2 B2 H2A 117(2) . . ?
Zr B2 H2A 59(2) . . ?
C2 B2 H2B 116.2(19) . . ?
Zr B2 H2B 62.4(19) . . ?
H2A B2 H2B 100(3) . . ?
C2 B2 H2C 114.1(18) . . ?
Zr B2 H2C 71.4(18) . . ?
H2A B2 H2C 100(3) . . ?
H2B B2 H2C 107(3) . . ?
C3 B3 Zr 172.3(3) . . ?
C3 B3 H3A 108.9(18) . . ?
Zr B3 H3A 66.2(18) . . ?
C3 B3 H3B 119(2) . . ?
Zr B3 H3B 59(2) . . ?
H3A B3 H3B 105(2) . . ?
C3 B3 H3C 114(2) . . ?
Zr B3 H3C 73(2) . . ?
H3A B3 H3C 108(3) . . ?
H3B B3 H3C 101(2) . . ?
B1 C1 H1D 109.5 . . ?
B1 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
B1 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
B2 C2 H2D 109.5 . . ?
B2 C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
B2 C2 H2F 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
B3 C3 H3D 109.5 . . ?
B3 C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
B3 C3 H3F 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
C5 C4 C8 107.2(3) . . ?
C5 C4 C9 127.3(4) . . ?
C8 C4 C9 125.3(4) . . ?
C5 C4 Zr 73.61(15) . . ?
C8 C4 Zr 73.39(15) . . ?
C9 C4 Zr 122.8(2) . . ?
C4 C5 C6 108.7(3) . . ?
C4 C5 C10 125.6(3) . . ?
C6 C5 C10 125.4(3) . . ?
C4 C5 Zr 73.98(15) . . ?
C6 C5 Zr 74.12(15) . . ?
C10 C5 Zr 123.1(2) . . ?
C7 C6 C5 108.3(3) . . ?
C7 C6 C11 126.9(3) . . ?
C5 C6 C11 124.7(3) . . ?
C7 C6 Zr 73.92(14) . . ?
C5 C6 Zr 73.46(15) . . ?
C11 C6 Zr 122.13(19) . . ?
C6 C7 C8 108.2(3) . . ?
C6 C7 C12 125.7(3) . . ?
C8 C7 C12 125.6(3) . . ?
C6 C7 Zr 73.87(14) . . ?
C8 C7 Zr 73.44(16) . . ?
C12 C7 Zr 125.1(2) . . ?
C7 C8 C4 107.6(2) . . ?
C7 C8 C13 126.6(4) . . ?
C4 C8 C13 125.6(4) . . ?
C7 C8 Zr 73.98(15) . . ?
C4 C8 Zr 73.57(16) . . ?
C13 C8 Zr 122.8(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 B2 2.367(3) . ?
Zr B3 2.374(3) . ?
Zr B1 2.387(3) . ?
Zr C5 2.498(2) . ?
Zr C8 2.500(3) . ?
Zr C4 2.502(3) . ?
Zr C6 2.506(2) . ?
Zr C7 2.507(3) . ?
Zr H1A 2.04(4) . ?
Zr H1B 2.06(4) . ?
Zr H1C 2.33(3) . ?
Zr H2A 2.02(4) . ?
Zr H2B 2.10(4) . ?
Zr H2C 2.29(4) . ?
Zr H3A 2.18(4) . ?
Zr H3B 2.03(5) . ?
Zr H3C 2.31(4) . ?
B1 C1 1.578(4) . ?
B1 H1A 1.17(4) . ?
B1 H1B 1.21(4) . ?
B1 H1C 1.09(3) . ?
B2 C2 1.586(5) . ?
B2 H2A 1.14(4) . ?
B2 H2B 1.14(4) . ?
B2 H2C 1.22(4) . ?
B3 C3 1.600(4) . ?
B3 H3A 1.17(4) . ?
B3 H3B 1.29(3) . ?
B3 H3C 1.06(4) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C3 H3F 0.9800 . ?
C4 C5 1.395(4) . ?
C4 C8 1.422(5) . ?
C4 C9 1.503(5) . ?
C5 C6 1.397(4) . ?
C5 C10 1.508(4) . ?
C6 C7 1.390(4) . ?
C6 C11 1.515(4) . ?
C7 C8 1.404(5) . ?
C7 C12 1.506(4) . ?
C8 C13 1.499(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
