#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003533.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_7003533
loop_
_publ_author_name
'Sit, Mei-Mei'
'Chan, Hoi-Shan'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, structure, and reactivity of Group 4 metallacycles
 incorporating a Me2C-linked cyclopentadienyl-carboranyl ligand
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1454
_journal_page_last               1464
_journal_paper_doi               10.1039/b716929a
_journal_year                    2008
_chemical_formula_sum            'C36 H80 B20 N8 Si2 Zr2'
_chemical_formula_weight         1079.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.213(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7412(16)
_cell_length_b                   10.7205(12)
_cell_length_c                   16.2567(18)
_cell_measurement_reflns_used    809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.18
_cell_volume                     2691.0(5)
_computing_cell_refinement       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17992
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.772
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0478
_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)+(0.0701P)²+1.9010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                4257
_reflns_number_total             6500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716929a.txt
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zr1 Zr 0.32299(2) 0.49079(3) 0.03741(2) 0.02673(12) Uani 1 1 d . . .
Si1 Si 0.47529(7) 0.24114(10) 0.15826(7) 0.0358(3) Uani 1 1 d . . .
N1 N 0.3962(2) 0.6200(3) 0.1500(2) 0.0391(8) Uani 1 1 d . . .
H1 H 0.3621 0.6888 0.1483 0.047 Uiso 1 1 calc R . .
N2 N 0.2665(2) 0.4496(3) 0.1404(2) 0.0406(8) Uani 1 1 d . . .
C26 C 0.5170(2) 0.3924(3) 0.0536(2) 0.0275(7) Uani 1 1 d . . .
C1 C 0.1657(2) 0.6973(4) -0.0857(2) 0.0355(8) Uani 1 1 d . . .
C2 C 0.2443(2) 0.6859(3) 0.0033(2) 0.0296(8) Uani 1 1 d . . .
C11 C 0.1515(2) 0.5781(4) -0.1408(2) 0.0394(9) Uani 1 1 d . . .
C12 C 0.1733(3) 0.6004(5) -0.2279(3) 0.0572(12) Uani 1 1 d . . .
H12A H 0.2326 0.6261 -0.2216 0.086 Uiso 1 1 calc R . .
H12B H 0.1363 0.6645 -0.2564 0.086 Uiso 1 1 calc R . .
H12C H 0.1646 0.5247 -0.2599 0.086 Uiso 1 1 calc R . .
C13 C 0.0561(3) 0.5360(5) -0.1543(3) 0.0609(14) Uani 1 1 d . . .
H13A H 0.0405 0.5212 -0.1010 0.091 Uiso 1 1 calc R . .
H13B H 0.0489 0.4606 -0.1868 0.091 Uiso 1 1 calc R . .
H13C H 0.0196 0.6000 -0.1837 0.091 Uiso 1 1 calc R . .
C14 C 0.2079(2) 0.4714(3) -0.0983(2) 0.0349(9) Uani 1 1 d . . .
C15 C 0.2867(3) 0.4279(4) -0.1174(3) 0.0429(10) Uani 1 1 d . . .
H15A H 0.3147 0.4610 -0.1616 0.051 Uiso 1 1 calc R . .
C16 C 0.3111(3) 0.3198(4) -0.0712(3) 0.0475(11) Uani 1 1 d . . .
H16A H 0.3581 0.2636 -0.0788 0.057 Uiso 1 1 calc R . .
C17 C 0.2490(3) 0.2946(4) -0.0223(3) 0.0486(11) Uani 1 1 d . . .
H17A H 0.2447 0.2173 0.0088 0.058 Uiso 1 1 calc R . .
C18 C 0.1850(3) 0.3872(4) -0.0397(3) 0.0449(10) Uani 1 1 d . . .
H18A H 0.1295 0.3863 -0.0209 0.054 Uiso 1 1 calc R . .
C19 C 0.4844(3) 0.6698(5) 0.1551(3) 0.0546(12) Uani 1 1 d . . .
H19A H 0.5002 0.7190 0.2050 0.082 Uiso 1 1 calc R . .
H19B H 0.4859 0.7209 0.1069 0.082 Uiso 1 1 calc R . .
H19C H 0.5244 0.6019 0.1566 0.082 Uiso 1 1 calc R . .
C20 C 0.3894(3) 0.5578(4) 0.2284(3) 0.0495(11) Uani 1 1 d . . .
H20A H 0.4033 0.6160 0.2748 0.059 Uiso 1 1 calc R . .
H20B H 0.4300 0.4888 0.2387 0.059 Uiso 1 1 calc R . .
C21 C 0.2983(3) 0.5103(4) 0.2219(3) 0.0528(12) Uani 1 1 d . . .
H21A H 0.2968 0.4510 0.2666 0.063 Uiso 1 1 calc R . .
H21B H 0.2605 0.5793 0.2287 0.063 Uiso 1 1 calc R . .
C22 C 0.1887(3) 0.3796(5) 0.1500(3) 0.0665(15) Uani 1 1 d . . .
H22A H 0.1829 0.3812 0.2077 0.100 Uiso 1 1 calc R . .
H22B H 0.1938 0.2947 0.1327 0.100 Uiso 1 1 calc R . .
H22C H 0.1385 0.4170 0.1159 0.100 Uiso 1 1 calc R . .
C23 C 0.5693(3) 0.2876(4) 0.2405(3) 0.0524(11) Uani 1 1 d . . .
H23A H 0.5538 0.3581 0.2709 0.079 Uiso 1 1 calc R . .
H23B H 0.6172 0.3094 0.2147 0.079 Uiso 1 1 calc R . .
H23C H 0.5856 0.2192 0.2785 0.079 Uiso 1 1 calc R . .
C24 C 0.3820(3) 0.1994(4) 0.2065(3) 0.0560(13) Uani 1 1 d . . .
H24A H 0.3338 0.1765 0.1634 0.084 Uiso 1 1 calc R . .
H24B H 0.3665 0.2696 0.2371 0.084 Uiso 1 1 calc R . .
H24C H 0.3974 0.1304 0.2441 0.084 Uiso 1 1 calc R . .
C25 C 0.5012(3) 0.1051(4) 0.0976(3) 0.0551(12) Uani 1 1 d . . .
H25A H 0.4514 0.0835 0.0558 0.083 Uiso 1 1 calc R . .
H25B H 0.5169 0.0356 0.1347 0.083 Uiso 1 1 calc R . .
H25C H 0.5486 0.1255 0.0708 0.083 Uiso 1 1 calc R . .
N3 N 0.45124(18) 0.3691(3) 0.08731(19) 0.0312(7) Uani 1 1 d . . .
N4 N 0.57702(18) 0.4130(3) 0.02350(19) 0.0320(7) Uani 1 1 d . . .
B3 B 0.2602(3) 0.7753(4) -0.0811(3) 0.0351(9) Uani 1 1 d . . .
H3 H 0.3084 0.7491 -0.1188 0.042 Uiso 1 1 calc R . .
B4 B 0.1600(3) 0.8446(5) -0.1270(3) 0.0444(11) Uani 1 1 d . . .
H4 H 0.1427 0.8645 -0.1946 0.053 Uiso 1 1 calc R . .
B5 B 0.0819(3) 0.7930(5) -0.0692(3) 0.0511(13) Uani 1 1 d . . .
H5 H 0.0136 0.7794 -0.0988 0.061 Uiso 1 1 calc R . .
B6 B 0.1370(3) 0.6903(4) 0.0113(3) 0.0370(10) Uani 1 1 d . . .
H6 H 0.1049 0.6095 0.0336 0.044 Uiso 1 1 calc R . .
B7 B 0.2905(3) 0.8325(4) 0.0214(3) 0.0390(10) Uani 1 1 d . . .
H7 H 0.3588 0.8456 0.0512 0.047 Uiso 1 1 calc R . .
B8 B 0.2385(3) 0.9338(5) -0.0594(3) 0.0478(12) Uani 1 1 d . . .
H8 H 0.2724 1.0121 -0.0826 0.057 Uiso 1 1 calc R . .
B9 B 0.1272(4) 0.9432(5) -0.0511(4) 0.0559(14) Uani 1 1 d . . .
H9 H 0.0886 1.0280 -0.0685 0.067 Uiso 1 1 calc R . .
B10 B 0.1125(3) 0.8470(5) 0.0340(3) 0.0516(13) Uani 1 1 d . . .
H10 H 0.0638 0.8689 0.0722 0.062 Uiso 1 1 calc R . .
B11 B 0.2138(3) 0.7803(4) 0.0779(3) 0.0390(10) Uani 1 1 d . . .
H11 H 0.2317 0.7596 0.1453 0.047 Uiso 1 1 calc R . .
B12 B 0.2090(4) 0.9370(5) 0.0407(3) 0.0515(13) Uani 1 1 d . . .
H12 H 0.2235 1.0178 0.0829 0.062 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'
N N 0.0061 0.0033 '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
N2 Zr1 N4 152.47(13) . 3_665 ?
N2 Zr1 N1 74.21(13) . . ?
N4 Zr1 N1 78.40(11) 3_665 . ?
N2 Zr1 N3 94.30(11) . . ?
N4 Zr1 N3 77.62(10) 3_665 . ?
N1 Zr1 N3 78.99(11) . . ?
N2 Zr1 C2 95.00(12) . . ?
N4 Zr1 C2 82.83(11) 3_665 . ?
N1 Zr1 C2 79.99(11) . . ?
N3 Zr1 C2 153.70(11) . . ?
N2 Zr1 C17 83.96(15) . . ?
N4 Zr1 C17 121.54(14) 3_665 . ?
N1 Zr1 C17 153.69(14) . . ?
N3 Zr1 C17 88.38(12) . . ?
C2 Zr1 C17 117.03(13) . . ?
N2 Zr1 C16 114.92(15) . . ?
N4 Zr1 C16 89.32(14) 3_665 . ?
N1 Zr1 C16 155.42(12) . . ?
N3 Zr1 C16 77.61(12) . . ?
C2 Zr1 C16 119.87(13) . . ?
C17 Zr1 C16 32.33(14) . . ?
N2 Zr1 C18 81.21(14) . . ?
N4 Zr1 C18 125.66(13) 3_665 . ?
N1 Zr1 C18 149.85(13) . . ?
N3 Zr1 C18 120.63(12) . . ?
C2 Zr1 C18 85.13(12) . . ?
C17 Zr1 C18 32.28(13) . . ?
C16 Zr1 C18 53.03(14) . . ?
N2 Zr1 C15 133.12(14) . . ?
N4 Zr1 C15 74.40(12) 3_665 . ?
N1 Zr1 C15 151.93(13) . . ?
N3 Zr1 C15 101.56(12) . . ?
C2 Zr1 C15 89.78(13) . . ?
C17 Zr1 C15 53.16(15) . . ?
C16 Zr1 C15 31.79(13) . . ?
C18 Zr1 C15 52.72(14) . . ?
N2 Zr1 C14 109.33(13) . . ?
N4 Zr1 C14 95.46(12) 3_665 . ?
N1 Zr1 C14 148.42(11) . . ?
N3 Zr1 C14 130.43(11) . . ?
C2 Zr1 C14 68.48(11) . . ?
C17 Zr1 C14 53.44(13) . . ?
C16 Zr1 C14 53.05(12) . . ?
C18 Zr1 C14 31.93(12) . . ?
C15 Zr1 C14 31.99(12) . . ?
N3 Si1 C24 111.97(17) . . ?
N3 Si1 C25 107.62(18) . . ?
C24 Si1 C25 108.1(2) . . ?
N3 Si1 C23 107.35(17) . . ?
C24 Si1 C23 110.3(2) . . ?
C25 Si1 C23 111.6(2) . . ?
C20 N1 C19 110.2(3) . . ?
C20 N1 Zr1 107.2(2) . . ?
C19 N1 Zr1 124.0(2) . . ?
C21 N2 C22 105.9(4) . . ?
C21 N2 Zr1 120.2(3) . . ?
C22 N2 Zr1 133.3(3) . . ?
N4 C26 N3 179.5(4) . . ?
C11 C1 B3 117.3(3) . . ?
C11 C1 B4 122.8(3) . . ?
B3 C1 B4 62.7(3) . . ?
C11 C1 C2 115.3(3) . . ?
B3 C1 C2 61.0(2) . . ?
B4 C1 C2 111.8(3) . . ?
C11 C1 B6 117.3(3) . . ?
B3 C1 B6 111.5(3) . . ?
B4 C1 B6 113.3(3) . . ?
C2 C1 B6 60.0(2) . . ?
C11 C1 B5 123.2(3) . . ?
B3 C1 B5 112.9(3) . . ?
B4 C1 B5 62.0(3) . . ?
C2 C1 B5 111.0(3) . . ?
B6 C1 B5 62.7(3) . . ?
C1 C2 B11 107.4(3) . . ?
C1 C2 B6 60.2(2) . . ?
B11 C2 B6 61.1(2) . . ?
C1 C2 B7 106.7(3) . . ?
B11 C2 B7 60.7(2) . . ?
B6 C2 B7 110.3(3) . . ?
C1 C2 B3 58.9(2) . . ?
B11 C2 B3 109.7(3) . . ?
B6 C2 B3 109.9(3) . . ?
B7 C2 B3 60.8(2) . . ?
C1 C2 Zr1 120.3(2) . . ?
B11 C2 Zr1 123.0(2) . . ?
B6 C2 Zr1 118.0(2) . . ?
B7 C2 Zr1 124.2(2) . . ?
B3 C2 Zr1 120.6(2) . . ?
C14 C11 C12 108.6(3) . . ?
C14 C11 C13 108.0(3) . . ?
C12 C11 C13 107.4(4) . . ?
C14 C11 C1 110.4(3) . . ?
C12 C11 C1 111.7(4) . . ?
C13 C11 C1 110.5(3) . . ?
C18 C14 C15 106.7(4) . . ?
C18 C14 C11 125.6(4) . . ?
C15 C14 C11 127.2(4) . . ?
C18 C14 Zr1 72.7(2) . . ?
C15 C14 Zr1 73.4(2) . . ?
C11 C14 Zr1 125.2(2) . . ?
C16 C15 C14 108.5(4) . . ?
C16 C15 Zr1 72.8(2) . . ?
C14 C15 Zr1 74.7(2) . . ?
C15 C16 C17 108.5(4) . . ?
C15 C16 Zr1 75.4(2) . . ?
C17 C16 Zr1 73.1(2) . . ?
C16 C17 C18 107.5(4) . . ?
C16 C17 Zr1 74.6(2) . . ?
C18 C17 Zr1 75.2(2) . . ?
C17 C18 C14 108.8(4) . . ?
C17 C18 Zr1 72.5(2) . . ?
C14 C18 Zr1 75.4(2) . . ?
N1 C20 C21 108.9(3) . . ?
N2 C21 C20 111.4(3) . . ?
C26 N3 Si1 109.7(2) . . ?
C26 N3 Zr1 116.3(2) . . ?
Si1 N3 Zr1 133.84(15) . . ?
C26 N4 Zr1 163.4(3) . 3_665 ?
C1 B3 C2 60.1(2) . . ?
C1 B3 B7 106.7(3) . . ?
C2 B3 B7 59.6(2) . . ?
C1 B3 B4 59.1(2) . . ?
C2 B3 B4 108.2(3) . . ?
B7 B3 B4 108.0(3) . . ?
C1 B3 B8 106.2(3) . . ?
C2 B3 B8 108.0(3) . . ?
B7 B3 B8 60.3(3) . . ?
B4 B3 B8 59.6(3) . . ?
C1 B4 B8 106.1(3) . . ?
C1 B4 B3 58.2(2) . . ?
B8 B4 B3 60.5(3) . . ?
C1 B4 B5 59.6(3) . . ?
B8 B4 B5 108.2(4) . . ?
B3 B4 B5 107.3(3) . . ?
C1 B4 B9 106.0(3) . . ?
B8 B4 B9 60.6(3) . . ?
B3 B4 B9 108.2(3) . . ?
B5 B4 B9 59.5(3) . . ?
C1 B5 B10 105.6(3) . . ?
C1 B5 B9 105.7(3) . . ?
B10 B5 B9 60.7(3) . . ?
C1 B5 B4 58.4(2) . . ?
B10 B5 B4 108.4(4) . . ?
B9 B5 B4 60.3(3) . . ?
C1 B5 B6 58.4(2) . . ?
B10 B5 B6 60.1(3) . . ?
B9 B5 B6 108.4(4) . . ?
B4 B5 B6 106.9(3) . . ?
C2 B6 C1 59.7(2) . . ?
C2 B6 B11 59.4(2) . . ?
C1 B6 B11 105.6(3) . . ?
C2 B6 B10 107.3(3) . . ?
C1 B6 B10 104.8(3) . . ?
B11 B6 B10 60.1(3) . . ?
C2 B6 B5 107.7(3) . . ?
C1 B6 B5 58.9(2) . . ?
B11 B6 B5 106.9(3) . . ?
B10 B6 B5 58.7(3) . . ?
C2 B7 B11 59.2(2) . . ?
C2 B7 B3 59.6(2) . . ?
B11 B7 B3 107.5(3) . . ?
C2 B7 B8 108.2(3) . . ?
B11 B7 B8 108.6(3) . . ?
B3 B7 B8 60.6(3) . . ?
C2 B7 B12 108.0(3) . . ?
B11 B7 B12 60.8(3) . . ?
B3 B7 B12 108.5(3) . . ?
B8 B7 B12 60.1(3) . . ?
B4 B8 B12 107.7(4) . . ?
B4 B8 B7 107.2(3) . . ?
B12 B8 B7 60.0(3) . . ?
B4 B8 B3 59.9(3) . . ?
B12 B8 B3 107.1(3) . . ?
B7 B8 B3 59.0(3) . . ?
B4 B8 B9 60.0(3) . . ?
B12 B8 B9 59.6(3) . . ?
B7 B8 B9 107.2(4) . . ?
B3 B8 B9 107.3(4) . . ?
B5 B9 B12 108.1(4) . . ?
B5 B9 B4 60.2(3) . . ?
B12 B9 B4 107.5(3) . . ?
B5 B9 B8 107.8(4) . . ?
B12 B9 B8 60.0(3) . . ?
B4 B9 B8 59.5(3) . . ?
B5 B9 B10 59.3(3) . . ?
B12 B9 B10 60.4(3) . . ?
B4 B9 B10 107.2(4) . . ?
B8 B9 B10 107.8(4) . . ?
B5 B10 B11 108.1(3) . . ?
B5 B10 B6 61.2(3) . . ?
B11 B10 B6 59.1(2) . . ?
B5 B10 B9 59.9(3) . . ?
B11 B10 B9 107.7(4) . . ?
B6 B10 B9 108.6(4) . . ?
B5 B10 B12 108.0(4) . . ?
B11 B10 B12 60.2(3) . . ?
B6 B10 B12 107.8(3) . . ?
B9 B10 B12 59.7(3) . . ?
C2 B11 B6 59.5(2) . . ?
C2 B11 B7 60.0(2) . . ?
B6 B11 B7 108.5(3) . . ?
C2 B11 B10 107.9(3) . . ?
B6 B11 B10 60.8(3) . . ?
B7 B11 B10 108.7(3) . . ?
C2 B11 B12 108.4(3) . . ?
B6 B11 B12 109.4(3) . . ?
B7 B11 B12 60.5(3) . . ?
B10 B11 B12 60.4(3) . . ?
B8 B12 B9 60.4(3) . . ?
B8 B12 B7 60.0(3) . . ?
B9 B12 B7 107.8(4) . . ?
B8 B12 B11 106.9(3) . . ?
B9 B12 B11 107.3(4) . . ?
B7 B12 B11 58.7(3) . . ?
B8 B12 B10 107.7(4) . . ?
B9 B12 B10 59.9(3) . . ?
B7 B12 B10 106.5(3) . . ?
B11 B12 B10 59.4(3) . . ?
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
Zr1 N2 2.090(3) . ?
Zr1 N4 2.265(3) 3_665 ?
Zr1 N1 2.403(3) . ?
Zr1 N3 2.408(3) . ?
Zr1 C2 2.439(3) . ?
Zr1 C17 2.507(4) . ?
Zr1 C16 2.526(4) . ?
Zr1 C18 2.542(4) . ?
Zr1 C15 2.560(4) . ?
Zr1 C14 2.577(4) . ?
Si1 N3 1.785(3) . ?
Si1 C24 1.849(4) . ?
Si1 C25 1.850(4) . ?
Si1 C23 1.859(4) . ?
N1 C20 1.462(5) . ?
N1 C19 1.474(5) . ?
N2 C21 1.473(6) . ?
N2 C22 1.471(5) . ?
C26 N4 1.167(4) . ?
C26 N3 1.286(4) . ?
C1 C11 1.553(5) . ?
C1 B3 1.695(6) . ?
C1 B4 1.711(6) . ?
C1 C2 1.715(5) . ?
C1 B6 1.724(6) . ?
C1 B5 1.732(6) . ?
C2 B11 1.718(6) . ?
C2 B6 1.720(5) . ?
C2 B7 1.732(6) . ?
C2 B3 1.731(6) . ?
C11 C14 1.529(5) . ?
C11 C12 1.538(6) . ?
C11 C13 1.542(6) . ?
C14 C18 1.408(6) . ?
C14 C15 1.415(5) . ?
C15 C16 1.393(6) . ?
C16 C17 1.401(6) . ?
C17 C18 1.404(6) . ?
C20 C21 1.505(6) . ?
N4 Zr1 2.265(3) 3_665 ?
B3 B7 1.753(6) . ?
B3 B4 1.772(6) . ?
B3 B8 1.782(7) . ?
B4 B8 1.767(7) . ?
B4 B5 1.774(7) . ?
B4 B9 1.776(8) . ?
B5 B10 1.752(8) . ?
B5 B9 1.763(8) . ?
B5 B6 1.798(7) . ?
B6 B11 1.748(7) . ?
B6 B10 1.779(7) . ?
B7 B11 1.744(7) . ?
B7 B8 1.777(7) . ?
B7 B12 1.776(7) . ?
B8 B12 1.779(7) . ?
B8 B9 1.786(8) . ?
B9 B12 1.773(8) . ?
B9 B10 1.776(8) . ?
B10 B11 1.767(7) . ?
B10 B12 1.785(8) . ?
B11 B12 1.781(7) . ?
