#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:28:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178607 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/18/4071894.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_4071894
loop_
_publ_author_name
'Liu, Dongmei'
'Wang, Yaorong'
'Chan, Hoi-Shan'
'Tang, Yong'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Group 4 Metallacarboranes Bearing
 the Ligand [Me2C(C9H6)(C2B9H10)]3−
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5295
_journal_paper_doi               10.1021/om800452f
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C25 H42 B9 O2 Zr'
_chemical_formula_weight         563.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.8370(10)
_cell_angle_beta                 108.7440(10)
_cell_angle_gamma                93.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8791(6)
_cell_length_b                   11.4486(7)
_cell_length_c                   13.9799(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1480.99(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8060
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8913
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5195
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1247P)²+2.5953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                4039
_reflns_number_total             5195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800452f_si_001.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4071894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Zr1 Zr 0.28383(6) 0.21974(5) 0.30241(4) 0.0335(2) Uani 1 1 d .
O1 O 0.1700(4) 0.3739(4) 0.3281(3) 0.0439(10) Uani 1 1 d .
O2 O 0.3178(5) 0.1893(4) 0.4410(3) 0.0518(11) Uani 1 1 d .
C1 C 0.4146(7) 0.1723(5) 0.1713(5) 0.0426(14) Uani 1 1 d .
C2 C 0.3766(7) 0.3040(6) 0.1669(5) 0.0437(15) Uani 1 1 d .
H2 H 0.2739 0.3223 0.1130 0.052 Uiso 1 1 calc R
C11 C 0.2988(8) 0.0707(6) 0.1049(5) 0.0537(18) Uani 1 1 d .
C12 C 0.3624(10) -0.0491(7) 0.1013(8) 0.081(3) Uani 1 1 d .
H12A H 0.2882 -0.1093 0.0603 0.121 Uiso 1 1 calc R
H12B H 0.4002 -0.0694 0.1691 0.121 Uiso 1 1 calc R
H12C H 0.4380 -0.0428 0.0723 0.121 Uiso 1 1 calc R
C13 C 0.2299(10) 0.0937(8) -0.0061(6) 0.077(3) Uani 1 1 d .
H13A H 0.1610 0.0280 -0.0433 0.115 Uiso 1 1 calc R
H13B H 0.3032 0.1031 -0.0370 0.115 Uiso 1 1 calc R
H13C H 0.1825 0.1643 -0.0072 0.115 Uiso 1 1 calc R
C14 C 0.1850(7) 0.0684(6) 0.1571(5) 0.0462(15) Uani 1 1 d .
C15 C 0.0784(7) 0.1490(6) 0.1408(5) 0.0492(16) Uani 1 1 d .
H15A H 0.0484 0.1922 0.0817 0.059 Uiso 1 1 calc R
C16 C 0.0066(7) 0.1403(7) 0.2112(6) 0.060(2) Uani 1 1 d .
H16A H -0.0746 0.1835 0.2139 0.072 Uiso 1 1 calc R
C17 C 0.0594(8) 0.0505(6) 0.2707(6) 0.0539(18) Uani 1 1 d .
C18 C 0.0219(10) 0.0054(8) 0.3499(7) 0.077(3) Uani 1 1 d .
H18A H -0.0517 0.0349 0.3698 0.092 Uiso 1 1 calc R
C19 C 0.0914(12) -0.0792(9) 0.3961(8) 0.089(3) Uani 1 1 d .
H19A H 0.0652 -0.1091 0.4477 0.107 Uiso 1 1 calc R
C20 C 0.2021(11) -0.1235(8) 0.3686(8) 0.083(3) Uani 1 1 d .
H20A H 0.2486 -0.1825 0.4030 0.100 Uiso 1 1 calc R
C21 C 0.2474(9) -0.0841(6) 0.2919(7) 0.067(2) Uani 1 1 d .
H21A H 0.3231 -0.1149 0.2755 0.080 Uiso 1 1 calc R
C22 C 0.1730(7) 0.0060(6) 0.2391(5) 0.0500(16) Uani 1 1 d .
C31 C 0.0901(8) 0.4434(7) 0.2510(6) 0.062(2) Uani 1 1 d .
H31A H 0.1444 0.4628 0.2069 0.075 Uiso 1 1 calc R
H31B H -0.0017 0.4006 0.2097 0.075 Uiso 1 1 calc R
C32 C 0.0697(16) 0.5501(10) 0.3098(8) 0.130(5) Uani 1 1 d .
H32A H 0.1276 0.6173 0.3007 0.156 Uiso 1 1 calc R
H32B H -0.0303 0.5651 0.2850 0.156 Uiso 1 1 calc R
C33 C 0.1083(14) 0.5377(9) 0.4113(8) 0.107(4) Uani 1 1 d .
H33A H 0.0232 0.5211 0.4300 0.129 Uiso 1 1 calc R
H33B H 0.1615 0.6101 0.4522 0.129 Uiso 1 1 calc R
C34 C 0.1995(11) 0.4382(8) 0.4302(6) 0.076(2) Uani 1 1 d .
H34A H 0.3004 0.4674 0.4608 0.091 Uiso 1 1 calc R
H34B H 0.1724 0.3883 0.4746 0.091 Uiso 1 1 calc R
C41 C 0.3941(12) 0.1619(11) 0.5333(7) 0.099(3) Uani 1 1 d D
H41A H 0.3976 0.0771 0.5276 0.119 Uiso 1 1 calc R
H41B H 0.4919 0.1985 0.5511 0.119 Uiso 1 1 calc R
C42 C 0.347(2) 0.1928(18) 0.6072(9) 0.202(10) Uani 1 1 d D
H42A H 0.2930 0.2548 0.5760 0.243 Uiso 1 1 calc R
H42B H 0.2741 0.1260 0.5923 0.243 Uiso 1 1 calc R
C43 C 0.3477(18) 0.2251(19) 0.6970(8) 0.187(9) Uani 1 1 d D
H43A H 0.4141 0.2955 0.7085 0.224 Uiso 1 1 calc R
H43B H 0.4094 0.1673 0.7281 0.224 Uiso 1 1 calc R
C44 C 0.308(2) 0.2535(16) 0.7740(10) 0.186(8) Uani 1 1 d D
H44A H 0.3857 0.3010 0.8265 0.279 Uiso 1 1 calc R
H44B H 0.2826 0.1833 0.7992 0.279 Uiso 1 1 calc R
H44C H 0.2265 0.2975 0.7541 0.279 Uiso 1 1 calc R
B3 B 0.4465(8) 0.3898(7) 0.2793(6) 0.0475(18) Uani 1 1 d .
H3 H 0.3976 0.4665 0.3024 0.057 Uiso 1 1 calc R
B4 B 0.5468(8) 0.2990(8) 0.3657(6) 0.0509(19) Uani 1 1 d .
H4 H 0.5715 0.3149 0.4487 0.061 Uiso 1 1 calc R
B5 B 0.5169(8) 0.1583(7) 0.2923(6) 0.0481(18) Uani 1 1 d .
H5 H 0.5163 0.0752 0.3253 0.058 Uiso 1 1 calc R
B6 B 0.5024(9) 0.2599(8) 0.1115(6) 0.0524(19) Uani 1 1 d .
H6 H 0.4873 0.2479 0.0296 0.063 Uiso 1 1 calc R
B7 B 0.5255(8) 0.4007(7) 0.1820(6) 0.0515(19) Uani 1 1 d .
H7 H 0.5254 0.4811 0.1451 0.062 Uiso 1 1 calc R
B8 B 0.6353(8) 0.3954(8) 0.3072(7) 0.057(2) Uani 1 1 d .
H8 H 0.7087 0.4726 0.3522 0.068 Uiso 1 1 calc R
B9 B 0.6809(8) 0.2490(8) 0.3173(7) 0.058(2) Uani 1 1 d .
H9 H 0.7843 0.2293 0.3693 0.069 Uiso 1 1 calc R
B10 B 0.5976(9) 0.1630(8) 0.1958(7) 0.054(2) Uani 1 1 d .
H10 H 0.6448 0.0870 0.1693 0.065 Uiso 1 1 calc R
B11 B 0.6687(9) 0.3124(8) 0.2037(7) 0.058(2) Uani 1 1 d .
H11 H 0.7639 0.3343 0.1818 0.070 Uiso 1 1 calc R
C52 C 0.087(2) 0.4509(14) -0.0313(10) 0.146(5) Uani 1 1 d DU
H52 H 0.1546 0.4167 -0.0553 0.175 Uiso 1 1 calc R
C51 C 0.1412(16) 0.5672(16) 0.0227(12) 0.176(7) Uani 1 1 d DU
H51 H 0.2340 0.6014 0.0338 0.212 Uiso 1 1 calc R
C53 C 0.040(3) 0.6242(15) 0.0572(13) 0.197(8) Uani 1 1 d DU
H53 H 0.0562 0.7003 0.0919 0.237 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'
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'
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
O2 Zr1 O1 90.50(18) . .
O2 Zr1 C14 123.0(2) . .
O1 Zr1 C14 122.71(19) . .
O2 Zr1 B5 95.6(2) . .
O1 Zr1 B5 144.1(2) . .
C14 Zr1 B5 82.7(2) . .
O2 Zr1 C15 131.5(2) . .
O1 Zr1 C15 89.22(19) . .
C14 Zr1 C15 33.5(2) . .
B5 Zr1 C15 111.9(2) . .
O2 Zr1 B4 84.7(2) . .
O1 Zr1 B4 104.7(2) . .
C14 Zr1 B4 121.7(2) . .
B5 Zr1 B4 41.3(3) . .
C15 Zr1 B4 141.7(2) . .
O2 Zr1 B3 115.7(2) . .
O1 Zr1 B3 78.2(2) . .
C14 Zr1 B3 115.6(2) . .
B5 Zr1 B3 67.2(3) . .
C15 Zr1 B3 111.7(2) . .
B4 Zr1 B3 40.9(3) . .
O2 Zr1 C22 89.6(2) . .
O1 Zr1 C22 126.95(19) . .
C14 Zr1 C22 33.6(2) . .
B5 Zr1 C22 88.5(2) . .
C15 Zr1 C22 53.9(2) . .
B4 Zr1 C22 128.1(2) . .
B3 Zr1 C22 145.6(2) . .
O2 Zr1 C2 149.8(2) . .
O1 Zr1 C2 95.31(18) . .
C14 Zr1 C2 77.8(2) . .
B5 Zr1 C2 63.2(2) . .
C15 Zr1 C2 78.3(2) . .
B4 Zr1 C2 65.1(2) . .
B3 Zr1 C2 38.0(2) . .
C22 Zr1 C2 109.9(2) . .
O2 Zr1 C1 133.5(2) . .
O1 Zr1 C1 130.42(19) . .
C14 Zr1 C1 57.8(2) . .
B5 Zr1 C1 38.9(2) . .
C15 Zr1 C1 77.4(2) . .
B4 Zr1 C1 66.3(2) . .
B3 Zr1 C1 63.8(2) . .
C22 Zr1 C1 82.0(2) . .
C2 Zr1 C1 35.5(2) . .
O2 Zr1 C16 102.8(2) . .
O1 Zr1 C16 76.4(2) . .
C14 Zr1 C16 53.4(2) . .
B5 Zr1 C16 135.6(2) . .
C15 Zr1 C16 31.0(2) . .
B4 Zr1 C16 172.5(2) . .
B3 Zr1 C16 133.6(3) . .
C22 Zr1 C16 52.0(2) . .
C2 Zr1 C16 107.4(2) . .
C1 Zr1 C16 107.2(2) . .
O2 Zr1 C17 80.6(2) . .
O1 Zr1 C17 96.83(19) . .
C14 Zr1 C17 53.2(2) . .
B5 Zr1 C17 119.1(2) . .
C15 Zr1 C17 51.3(2) . .
B4 Zr1 C17 154.0(3) . .
B3 Zr1 C17 162.7(2) . .
C22 Zr1 C17 31.3(2) . .
C2 Zr1 C17 127.8(2) . .
C1 Zr1 C17 109.9(2) . .
C16 Zr1 C17 30.2(2) . .
C31 O1 C34 109.9(5) . .
C31 O1 Zr1 126.6(4) . .
C34 O1 Zr1 121.7(4) . .
C41 O2 Zr1 156.4(6) . .
C11 C1 C2 118.5(5) . .
C11 C1 B5 120.9(6) . .
C2 C1 B5 108.9(5) . .
C11 C1 B6 118.6(5) . .
C2 C1 B6 63.3(4) . .
B5 C1 B6 113.0(5) . .
C11 C1 B10 121.8(5) . .
C2 C1 B10 111.9(5) . .
B5 C1 B10 62.2(4) . .
B6 C1 B10 62.1(5) . .
C11 C1 Zr1 95.0(4) . .
C2 C1 Zr1 72.2(3) . .
B5 C1 Zr1 67.3(3) . .
B6 C1 Zr1 132.9(4) . .
B10 C1 Zr1 127.7(4) . .
C1 C2 B3 113.3(5) . .
C1 C2 B7 111.8(5) . .
B3 C2 B7 63.3(4) . .
C1 C2 B6 62.4(4) . .
B3 C2 B6 114.5(5) . .
B7 C2 B6 61.2(4) . .
C1 C2 Zr1 72.4(3) . .
B3 C2 Zr1 69.7(3) . .
B7 C2 Zr1 130.1(4) . .
B6 C2 Zr1 132.3(4) . .
C14 C11 C13 109.4(6) . .
C14 C11 C12 111.7(6) . .
C13 C11 C12 107.0(6) . .
C14 C11 C1 103.8(5) . .
C13 C11 C1 113.2(6) . .
C12 C11 C1 111.8(6) . .
C15 C14 C22 106.5(6) . .
C15 C14 C11 122.2(6) . .
C22 C14 C11 130.6(6) . .
C15 C14 Zr1 76.9(3) . .
C22 C14 Zr1 78.4(4) . .
C11 C14 Zr1 103.4(4) . .
C16 C15 C14 109.3(7) . .
C16 C15 Zr1 80.6(4) . .
C14 C15 Zr1 69.6(3) . .
C15 C16 C17 109.0(6) . .
C15 C16 Zr1 68.4(4) . .
C17 C16 Zr1 77.3(4) . .
C16 C17 C18 131.8(7) . .
C16 C17 C22 107.5(6) . .
C18 C17 C22 120.7(8) . .
C16 C17 Zr1 72.4(4) . .
C18 C17 Zr1 123.7(5) . .
C22 C17 Zr1 67.6(3) . .
C19 C18 C17 120.1(9) . .
C18 C19 C20 121.0(9) . .
C19 C20 C21 123.1(9) . .
C20 C21 C22 117.4(8) . .
C17 C22 C21 117.7(7) . .
C17 C22 C14 107.6(6) . .
C21 C22 C14 134.6(6) . .
C17 C22 Zr1 81.1(4) . .
C21 C22 Zr1 117.1(5) . .
C14 C22 Zr1 68.0(3) . .
C32 C31 O1 104.3(7) . .
C33 C32 C31 110.6(8) . .
C32 C33 C34 108.4(8) . .
O1 C34 C33 103.6(7) . .
C42 C41 O2 116.2(11) . .
C43 C42 C41 159.6(19) . .
C42 C43 C44 163(2) . .
C2 B3 B7 59.7(4) . .
C2 B3 B8 104.8(5) . .
B7 B3 B8 58.9(5) . .
C2 B3 B4 106.0(5) . .
B7 B3 B4 108.1(6) . .
B8 B3 B4 60.2(5) . .
C2 B3 Zr1 72.3(3) . .
B7 B3 Zr1 129.2(5) . .
B8 B3 Zr1 126.0(5) . .
B4 B3 Zr1 68.8(4) . .
B5 B4 B9 60.2(4) . .
B5 B4 B8 106.4(6) . .
B9 B4 B8 59.9(5) . .
B5 B4 B3 104.0(5) . .
B9 B4 B3 107.1(6) . .
B8 B4 B3 59.9(5) . .
B5 B4 Zr1 68.3(3) . .
B9 B4 Zr1 126.2(5) . .
B8 B4 Zr1 127.1(5) . .
B3 B4 Zr1 70.3(4) . .
C1 B5 B4 107.7(5) . .
C1 B5 B10 60.1(4) . .
B4 B5 B10 109.9(6) . .
C1 B5 B9 106.2(6) . .
B4 B5 B9 59.9(5) . .
B10 B5 B9 60.3(5) . .
C1 B5 Zr1 73.8(3) . .
B4 B5 Zr1 70.4(3) . .
B10 B5 Zr1 131.9(5) . .
B9 B5 Zr1 127.9(5) . .
C1 B6 C2 54.3(4) . .
C1 B6 B11 105.5(5) . .
C2 B6 B11 104.4(5) . .
C1 B6 B7 103.4(5) . .
C2 B6 B7 59.0(4) . .
B11 B6 B7 60.1(5) . .
C1 B6 B10 59.4(4) . .
C2 B6 B10 102.7(5) . .
B11 B6 B10 60.5(5) . .
B7 B6 B10 107.9(6) . .
C2 B7 B8 103.9(6) . .
C2 B7 B6 59.8(4) . .
B8 B7 B6 109.0(6) . .
C2 B7 B11 104.7(6) . .
B8 B7 B11 61.1(5) . .
B6 B7 B11 59.6(5) . .
C2 B7 B3 57.1(4) . .
B8 B7 B3 60.3(4) . .
B6 B7 B3 108.3(5) . .
B11 B7 B3 108.7(6) . .
B7 B8 B9 108.0(6) . .
B7 B8 B11 59.8(5) . .
B9 B8 B11 60.3(5) . .
B7 B8 B3 60.8(5) . .
B9 B8 B3 107.1(6) . .
B11 B8 B3 108.1(6) . .
B7 B8 B4 109.5(5) . .
B9 B8 B4 59.9(5) . .
B11 B8 B4 109.0(6) . .
B3 B8 B4 60.0(5) . .
B4 B9 B8 60.2(5) . .
B4 B9 B11 109.1(6) . .
B8 B9 B11 60.1(5) . .
B4 B9 B5 59.9(4) . .
B8 B9 B5 106.3(5) . .
B11 B9 B5 106.7(6) . .
B4 B9 B10 109.6(5) . .
B8 B9 B10 108.1(6) . .
B11 B9 B10 59.9(5) . .
B5 B9 B10 59.9(4) . .
C1 B10 B5 57.7(4) . .
C1 B10 B11 103.4(6) . .
B5 B10 B11 106.8(6) . .
C1 B10 B6 58.5(4) . .
B5 B10 B6 106.3(5) . .
B11 B10 B6 58.7(5) . .
C1 B10 B9 104.1(5) . .
B5 B10 B9 59.8(4) . .
B11 B10 B9 60.1(5) . .
B6 B10 B9 106.9(6) . .
B6 B11 B7 60.2(5) . .
B6 B11 B8 107.9(6) . .
B7 B11 B8 59.1(5) . .
B6 B11 B10 60.8(5) . .
B7 B11 B10 108.2(6) . .
B8 B11 B10 107.8(6) . .
B6 B11 B9 108.5(6) . .
B7 B11 B9 107.0(6) . .
B8 B11 B9 59.6(5) . .
B10 B11 B9 60.0(5) . .
C53 C52 C51 136.8(16) 2_565 .
C53 C52 C51 35.4(8) 2_565 2_565
C51 C52 C51 101.5(10) . 2_565
C52 C51 C53 113.6(11) . .
C52 C51 C52 78.5(10) . 2_565
C53 C51 C52 35.1(9) . 2_565
C52 C53 C51 109.6(16) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 1.930(5) .
Zr1 O1 2.215(4) .
Zr1 C14 2.422(6) .
Zr1 B5 2.495(7) .
Zr1 C15 2.517(6) .
Zr1 B4 2.529(8) .
Zr1 B3 2.553(8) .
Zr1 C22 2.558(6) .
Zr1 C2 2.594(6) .
Zr1 C1 2.597(6) .
Zr1 C16 2.671(7) .
Zr1 C17 2.734(6) .
O1 C31 1.460(8) .
O1 C34 1.468(8) .
O2 C41 1.349(10) .
C1 C11 1.562(9) .
C1 C2 1.581(9) .
C1 B5 1.699(10) .
C1 B6 1.724(10) .
C1 B10 1.741(10) .
C2 B3 1.675(10) .
C2 B7 1.722(10) .
C2 B6 1.738(10) .
C11 C14 1.524(9) .
C11 C13 1.539(11) .
C11 C12 1.549(10) .
C14 C15 1.426(9) .
C14 C22 1.444(10) .
C15 C16 1.393(10) .
C16 C17 1.411(11) .
C17 C18 1.408(11) .
C17 C22 1.437(9) .
C18 C19 1.326(13) .
C19 C20 1.381(13) .
C20 C21 1.390(12) .
C21 C22 1.434(11) .
C31 C32 1.465(11) .
C32 C33 1.372(14) .
C33 C34 1.491(12) .
C41 C42 1.292(8) .
C42 C43 1.269(8) .
C43 C44 1.278(9) .
B3 B7 1.782(11) .
B3 B8 1.773(10) .
B3 B4 1.774(12) .
B4 B5 1.771(11) .
B4 B9 1.771(11) .
B4 B8 1.778(11) .
B5 B10 1.778(11) .
B5 B9 1.777(11) .
B6 B11 1.751(12) .
B6 B7 1.761(12) .
B6 B10 1.789(12) .
B7 B8 1.748(12) .
B7 B11 1.760(12) .
B8 B9 1.773(13) .
B8 B11 1.783(12) .
B9 B11 1.786(13) .
B9 B10 1.785(12) .
B10 B11 1.783(12) .
C52 C53 1.40(2) 2_565
C52 C51 1.437(9) .
C52 C51 2.29(3) 2_565
C51 C53 1.408(10) .
C51 C52 2.29(3) 2_565
C53 C52 1.40(2) 2_565
