#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:28:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178607 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/18/4071893.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_4071893
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            'C29 H43 B9 N O Zr'
_chemical_formula_weight         610.15
_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                 93.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.994(6)
_cell_length_b                   14.806(3)
_cell_length_c                   17.521(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7250(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8811
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0120(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1684P)²+1.9049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2444
_reflns_number_gt                5226
_reflns_number_total             5595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800452f_si_001.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4071893
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
Zr1 Zr 0.340843(14) 0.51760(3) 0.41034(2) 0.0677(3) Uani 1 1 d .
N1 N 0.29517(14) 0.4223(3) 0.4473(2) 0.0792(10) Uani 1 1 d .
H1A H 0.3069 0.4071 0.4919 0.095 Uiso 1 1 calc R
O1 O 0.39184(12) 0.4068(2) 0.37993(19) 0.0805(8) Uani 1 1 d .
C1 C 0.36411(15) 0.6854(3) 0.4460(2) 0.0695(10) Uani 1 1 d .
C2 C 0.41140(16) 0.6290(4) 0.4440(3) 0.0794(12) Uani 1 1 d .
H2 H 0.4292 0.6235 0.3898 0.095 Uiso 1 1 calc R
C11 C 0.34202(18) 0.7253(3) 0.3690(3) 0.0787(12) Uani 1 1 d .
C12 C 0.3791(3) 0.7765(5) 0.3228(3) 0.115(2) Uani 1 1 d .
H12A H 0.3637 0.7995 0.2764 0.173 Uiso 1 1 calc R
H12B H 0.4043 0.7360 0.3106 0.173 Uiso 1 1 calc R
H12C H 0.3922 0.8258 0.3528 0.173 Uiso 1 1 calc R
C13 C 0.3018(2) 0.7957(4) 0.3850(4) 0.1044(18) Uani 1 1 d .
H13A H 0.2888 0.8200 0.3374 0.157 Uiso 1 1 calc R
H13B H 0.3152 0.8438 0.4162 0.157 Uiso 1 1 calc R
H13C H 0.2769 0.7664 0.4112 0.157 Uiso 1 1 calc R
C14 C 0.32279(17) 0.6444(3) 0.3254(2) 0.0749(11) Uani 1 1 d .
C15 C 0.3523(2) 0.5872(4) 0.2839(3) 0.0865(14) Uani 1 1 d .
H15A H 0.3834 0.6046 0.2654 0.104 Uiso 1 1 calc R
C16 C 0.3269(3) 0.5094(5) 0.2608(3) 0.102(2) Uani 1 1 d .
H16A H 0.3385 0.4615 0.2280 0.123 Uiso 1 1 calc R
C17 C 0.2783(2) 0.5191(4) 0.2836(3) 0.0912(16) Uani 1 1 d .
C18 C 0.2366(3) 0.4652(5) 0.2688(4) 0.121(2) Uani 1 1 d .
H18A H 0.2382 0.4107 0.2428 0.145 Uiso 1 1 calc R
C19 C 0.1952(3) 0.4952(6) 0.2933(5) 0.121(2) Uani 1 1 d .
H19A H 0.1673 0.4627 0.2814 0.145 Uiso 1 1 calc R
C20 C 0.1927(2) 0.5744(5) 0.3364(4) 0.1120(19) Uani 1 1 d .
H20A H 0.1633 0.5915 0.3540 0.134 Uiso 1 1 calc R
C21 C 0.23090(19) 0.6267(4) 0.3536(3) 0.0873(13) Uani 1 1 d .
H21A H 0.2281 0.6784 0.3832 0.105 Uiso 1 1 calc R
C22 C 0.27615(17) 0.6016(4) 0.3254(3) 0.0785(12) Uani 1 1 d .
C31 C 0.4324(2) 0.4120(5) 0.3319(4) 0.1080(19) Uani 1 1 d .
H31A H 0.4587 0.4448 0.3576 0.130 Uiso 1 1 calc R
H31B H 0.4235 0.4421 0.2840 0.130 Uiso 1 1 calc R
C32 C 0.4462(3) 0.3162(5) 0.3182(4) 0.122(2) Uani 1 1 d .
H32A H 0.4337 0.2964 0.2682 0.146 Uiso 1 1 calc R
H32B H 0.4808 0.3100 0.3207 0.146 Uiso 1 1 calc R
C33 C 0.4254(3) 0.2617(5) 0.3791(5) 0.128(2) Uani 1 1 d .
H33A H 0.4503 0.2291 0.4085 0.154 Uiso 1 1 calc R
H33B H 0.4024 0.2185 0.3572 0.154 Uiso 1 1 calc R
C34 C 0.4013(2) 0.3282(4) 0.4286(3) 0.0951(15) Uani 1 1 d .
H34A H 0.3718 0.3035 0.4460 0.114 Uiso 1 1 calc R
H34B H 0.4220 0.3441 0.4729 0.114 Uiso 1 1 calc R
C41 C 0.25293(19) 0.3683(4) 0.4349(3) 0.0867(13) Uani 1 1 d .
C42 C 0.2509(2) 0.2981(4) 0.3810(3) 0.0921(14) Uani 1 1 d .
C43 C 0.2086(3) 0.2481(5) 0.3714(4) 0.1112(19) Uani 1 1 d .
H43A H 0.2072 0.2004 0.3369 0.133 Uiso 1 1 calc R
C44 C 0.1693(3) 0.2670(6) 0.4109(4) 0.125(2) Uani 1 1 d .
H44A H 0.1415 0.2331 0.4027 0.150 Uiso 1 1 calc R
C45 C 0.1711(2) 0.3369(5) 0.4632(4) 0.119(2) Uani 1 1 d .
H45A H 0.1442 0.3505 0.4898 0.143 Uiso 1 1 calc R
C46 C 0.2134(2) 0.3881(4) 0.4767(3) 0.0952(15) Uani 1 1 d .
C47 C 0.2149(2) 0.4632(5) 0.5361(4) 0.111(2) Uani 1 1 d .
H47A H 0.1846 0.4668 0.5587 0.166 Uiso 1 1 calc R
H47B H 0.2216 0.5196 0.5119 0.166 Uiso 1 1 calc R
H47C H 0.2396 0.4505 0.5750 0.166 Uiso 1 1 calc R
C48 C 0.2929(2) 0.2715(5) 0.3367(4) 0.1088(18) Uani 1 1 d .
H48A H 0.3192 0.3114 0.3493 0.163 Uiso 1 1 calc R
H48B H 0.2843 0.2754 0.2830 0.163 Uiso 1 1 calc R
H48C H 0.3020 0.2106 0.3495 0.163 Uiso 1 1 calc R
C52 C 0.5197(4) 0.7509(14) 0.3173(10) 0.252(8) Uani 1 1 d .
H52 H 0.5320 0.7850 0.3585 0.302 Uiso 1 1 calc R
C53 C 0.5192(4) 0.6480(10) 0.3163(9) 0.184(5) Uani 1 1 d .
H53 H 0.5312 0.6148 0.3582 0.220 Uiso 1 1 calc R
C54 C 0.5000 0.6046(11) 0.2500 0.179(8) Uani 1 2 d S
H54 H 0.5000 0.5418 0.2500 0.214 Uiso 1 2 calc SR
C55 C 0.5000 0.7882(10) 0.2500 0.159(6) Uani 1 2 d S
H55 H 0.5000 0.8510 0.2500 0.191 Uiso 1 2 calc SR
B3 B 0.4142(2) 0.5421(4) 0.5052(3) 0.0813(14) Uani 1 1 d .
H3 H 0.4341 0.4793 0.4965 0.098 Uiso 1 1 calc R
B4 B 0.3608(2) 0.5465(4) 0.5530(3) 0.0774(13) Uani 1 1 d .
H4 H 0.3446 0.4877 0.5798 0.093 Uiso 1 1 calc R
B5 B 0.32868(19) 0.6371(3) 0.5092(3) 0.0700(12) Uani 1 1 d .
H5 H 0.2894 0.6390 0.5037 0.084 Uiso 1 1 calc R
B6 B 0.4159(2) 0.7341(4) 0.4867(3) 0.0848(14) Uani 1 1 d .
H6 H 0.4343 0.7936 0.4648 0.102 Uiso 1 1 calc R
B7 B 0.4479(2) 0.6419(5) 0.5270(4) 0.0944(17) Uani 1 1 d .
H7 H 0.4873 0.6415 0.5308 0.113 Uiso 1 1 calc R
B8 B 0.4147(2) 0.5935(5) 0.5975(3) 0.0899(16) Uani 1 1 d .
H8 H 0.4325 0.5627 0.6487 0.108 Uiso 1 1 calc R
B9 B 0.3600(2) 0.6532(4) 0.6006(3) 0.0837(14) Uani 1 1 d .
H9 H 0.3414 0.6617 0.6537 0.100 Uiso 1 1 calc R
B10 B 0.3603(2) 0.7406(4) 0.5306(3) 0.0759(13) Uani 1 1 d .
H10 H 0.3417 0.8052 0.5374 0.091 Uiso 1 1 calc R
B11 B 0.4142(2) 0.7117(5) 0.5851(3) 0.0879(15) Uani 1 1 d .
H11 H 0.4309 0.7577 0.6282 0.106 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'
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
N1 Zr1 O1 89.36(16) . .
N1 Zr1 C14 128.17(17) . .
O1 Zr1 C14 121.89(14) . .
N1 Zr1 C15 133.48(19) . .
O1 Zr1 C15 88.53(15) . .
C14 Zr1 C15 33.45(16) . .
N1 Zr1 B5 99.01(16) . .
O1 Zr1 B5 141.89(15) . .
C14 Zr1 B5 81.17(16) . .
C15 Zr1 B5 110.66(17) . .
N1 Zr1 B4 84.90(18) . .
O1 Zr1 B4 104.25(17) . .
C14 Zr1 B4 119.59(18) . .
C15 Zr1 B4 140.2(2) . .
B5 Zr1 B4 40.68(18) . .
N1 Zr1 B3 112.5(2) . .
O1 Zr1 B3 76.40(16) . .
C14 Zr1 B3 114.44(19) . .
C15 Zr1 B3 112.1(2) . .
B5 Zr1 B3 66.00(18) . .
B4 Zr1 B3 39.8(2) . .
N1 Zr1 C22 94.83(17) . .
O1 Zr1 C22 129.97(14) . .
C14 Zr1 C22 33.37(16) . .
C15 Zr1 C22 53.90(16) . .
B5 Zr1 C22 86.56(17) . .
B4 Zr1 C22 125.78(18) . .
B3 Zr1 C22 143.31(17) . .
N1 Zr1 C2 147.79(16) . .
O1 Zr1 C2 91.82(14) . .
C14 Zr1 C2 77.22(16) . .
C15 Zr1 C2 78.72(18) . .
B5 Zr1 C2 62.03(16) . .
B4 Zr1 C2 63.63(18) . .
B3 Zr1 C2 37.50(19) . .
C22 Zr1 C2 108.70(16) . .
N1 Zr1 C16 103.0(2) . .
O1 Zr1 C16 77.94(16) . .
C14 Zr1 C16 53.96(18) . .
C15 Zr1 C16 31.7(2) . .
B5 Zr1 C16 134.50(18) . .
B4 Zr1 C16 171.9(2) . .
B3 Zr1 C16 135.4(2) . .
C22 Zr1 C16 52.52(18) . .
C2 Zr1 C16 108.7(2) . .
N1 Zr1 C1 136.87(14) . .
O1 Zr1 C1 126.16(13) . .
C14 Zr1 C1 57.10(15) . .
C15 Zr1 C1 77.13(17) . .
B5 Zr1 C1 38.18(14) . .
B4 Zr1 C1 64.84(17) . .
B3 Zr1 C1 62.61(17) . .
C22 Zr1 C1 80.73(15) . .
C2 Zr1 C1 34.76(14) . .
C16 Zr1 C1 107.48(18) . .
N1 Zr1 C17 83.11(18) . .
O1 Zr1 C17 101.38(15) . .
C14 Zr1 C17 53.01(17) . .
C15 Zr1 C17 52.0(2) . .
B5 Zr1 C17 116.47(17) . .
B4 Zr1 C17 151.5(2) . .
B3 Zr1 C17 164.1(2) . .
C22 Zr1 C17 30.80(16) . .
C2 Zr1 C17 127.96(18) . .
C16 Zr1 C17 31.1(2) . .
C1 Zr1 C17 108.73(15) . .
C41 N1 Zr1 150.1(3) . .
C31 O1 C34 105.0(4) . .
C31 O1 Zr1 128.6(3) . .
C34 O1 Zr1 122.5(3) . .
C11 C1 C2 118.3(4) . .
C11 C1 B5 120.5(4) . .
C2 C1 B5 108.5(4) . .
C11 C1 B10 121.9(4) . .
C2 C1 B10 111.7(4) . .
B5 C1 B10 64.1(3) . .
C11 C1 B6 118.4(4) . .
C2 C1 B6 62.9(3) . .
B5 C1 B6 114.6(4) . .
B10 C1 B6 62.3(3) . .
C11 C1 Zr1 94.1(3) . .
C2 C1 Zr1 71.9(3) . .
B5 C1 Zr1 67.0(2) . .
B10 C1 Zr1 129.2(3) . .
B6 C1 Zr1 132.8(3) . .
C1 C2 B3 113.8(4) . .
C1 C2 B6 63.3(3) . .
B3 C2 B6 114.6(4) . .
C1 C2 B7 112.3(4) . .
B3 C2 B7 63.0(4) . .
B6 C2 B7 61.0(3) . .
C1 C2 Zr1 73.3(2) . .
B3 C2 Zr1 70.5(3) . .
B6 C2 Zr1 134.5(3) . .
B7 C2 Zr1 131.2(4) . .
C14 C11 C13 112.3(4) . .
C14 C11 C12 110.8(5) . .
C13 C11 C12 106.1(5) . .
C14 C11 C1 104.4(4) . .
C13 C11 C1 110.3(4) . .
C12 C11 C1 113.0(4) . .
C15 C14 C22 106.9(5) . .
C15 C14 C11 122.4(5) . .
C22 C14 C11 130.1(4) . .
C15 C14 Zr1 75.2(3) . .
C22 C14 Zr1 79.5(3) . .
C11 C14 Zr1 104.4(3) . .
C16 C15 C14 109.7(5) . .
C16 C15 Zr1 80.0(3) . .
C14 C15 Zr1 71.3(2) . .
C15 C16 C17 108.0(5) . .
C15 C16 Zr1 68.3(3) . .
C17 C16 Zr1 78.9(3) . .
C18 C17 C22 121.0(6) . .
C18 C17 C16 131.8(6) . .
C22 C17 C16 107.2(5) . .
C18 C17 Zr1 128.3(5) . .
C22 C17 Zr1 68.7(3) . .
C16 C17 Zr1 70.0(3) . .
C19 C18 C17 118.2(7) . .
C18 C19 C20 121.6(7) . .
C21 C20 C19 122.7(7) . .
C20 C21 C22 118.8(6) . .
C21 C22 C17 117.6(5) . .
C21 C22 C14 134.3(5) . .
C17 C22 C14 108.0(5) . .
C21 C22 Zr1 121.8(3) . .
C17 C22 Zr1 80.5(3) . .
C14 C22 Zr1 67.1(2) . .
O1 C31 C32 105.1(6) . .
C33 C32 C31 106.5(5) . .
C32 C33 C34 105.6(5) . .
O1 C34 C33 105.0(5) . .
C46 C41 C42 120.6(5) . .
C46 C41 N1 118.4(5) . .
C42 C41 N1 121.0(5) . .
C43 C42 C41 118.1(6) . .
C43 C42 C48 119.0(6) . .
C41 C42 C48 122.8(5) . .
C44 C43 C42 122.3(6) . .
C43 C44 C45 119.5(6) . .
C44 C45 C46 120.6(7) . .
C41 C46 C45 118.8(6) . .
C41 C46 C47 121.5(5) . .
C45 C46 C47 119.7(6) . .
C55 C52 C53 112.7(18) . .
C54 C53 C52 117.9(16) . .
C53 C54 C53 125.7(18) . 2_655
C52 C55 C52 133(2) 2_655 .
C2 B3 B4 105.5(4) . .
C2 B3 B7 60.3(4) . .
B4 B3 B7 108.8(4) . .
C2 B3 B8 104.5(4) . .
B4 B3 B8 61.0(4) . .
B7 B3 B8 58.4(4) . .
C2 B3 Zr1 72.0(3) . .
B4 B3 Zr1 69.3(3) . .
B7 B3 Zr1 130.0(4) . .
B8 B3 Zr1 127.2(4) . .
B3 B4 B5 104.3(4) . .
B3 B4 B9 106.8(4) . .
B5 B4 B9 60.7(3) . .
B3 B4 B8 60.3(4) . .
B5 B4 B8 106.7(4) . .
B9 B4 B8 59.2(4) . .
B3 B4 Zr1 70.9(3) . .
B5 B4 Zr1 68.0(2) . .
B9 B4 Zr1 126.4(3) . .
B8 B4 Zr1 128.1(4) . .
C1 B5 B4 107.7(4) . .
C1 B5 B9 104.7(4) . .
B4 B5 B9 60.2(3) . .
C1 B5 B10 58.3(3) . .
B4 B5 B10 108.9(4) . .
B9 B5 B10 59.5(3) . .
C1 B5 Zr1 74.8(2) . .
B4 B5 Zr1 71.3(2) . .
B9 B5 Zr1 129.0(3) . .
B10 B5 Zr1 131.2(3) . .
C2 B6 C1 53.8(3) . .
C2 B6 B7 59.8(3) . .
C1 B6 B7 103.7(4) . .
C2 B6 B11 104.4(4) . .
C1 B6 B11 104.8(4) . .
B7 B6 B11 60.1(4) . .
C2 B6 B10 101.1(4) . .
C1 B6 B10 57.9(3) . .
B7 B6 B10 107.8(4) . .
B11 B6 B10 60.8(3) . .
C2 B7 B8 103.6(4) . .
C2 B7 B6 59.2(3) . .
B8 B7 B6 108.9(5) . .
C2 B7 B11 103.9(4) . .
B8 B7 B11 60.4(4) . .
B6 B7 B11 60.0(4) . .
C2 B7 B3 56.7(3) . .
B8 B7 B3 60.9(4) . .
B6 B7 B3 107.9(4) . .
B11 B7 B3 108.4(5) . .
B7 B8 B11 60.4(4) . .
B7 B8 B9 108.3(4) . .
B11 B8 B9 60.6(4) . .
B7 B8 B3 60.7(4) . .
B11 B8 B3 108.2(4) . .
B9 B8 B3 106.2(4) . .
B7 B8 B4 108.7(4) . .
B11 B8 B4 109.3(4) . .
B9 B8 B4 60.0(3) . .
B3 B8 B4 58.7(3) . .
B8 B9 B11 59.5(4) . .
B8 B9 B10 107.6(4) . .
B11 B9 B10 60.3(3) . .
B8 B9 B4 60.7(4) . .
B11 B9 B4 109.0(4) . .
B10 B9 B4 108.7(4) . .
B8 B9 B5 106.5(4) . .
B11 B9 B5 107.7(4) . .
B10 B9 B5 60.3(3) . .
B4 B9 B5 59.1(3) . .
C1 B10 B9 104.7(4) . .
C1 B10 B11 104.9(4) . .
B9 B10 B11 59.9(3) . .
C1 B10 B6 59.8(3) . .
B9 B10 B6 107.4(4) . .
B11 B10 B6 59.1(3) . .
C1 B10 B5 57.6(3) . .
B9 B10 B5 60.2(3) . .
B11 B10 B5 107.3(4) . .
B6 B10 B5 107.3(4) . .
B8 B11 B6 107.9(4) . .
B8 B11 B7 59.2(4) . .
B6 B11 B7 59.9(4) . .
B8 B11 B9 59.9(4) . .
B6 B11 B9 108.2(4) . .
B7 B11 B9 106.9(4) . .
B8 B11 B10 107.6(4) . .
B6 B11 B10 60.1(3) . .
B7 B11 B10 107.1(4) . .
B9 B11 B10 59.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N1 2.035(4) .
Zr1 O1 2.259(3) .
Zr1 C14 2.431(4) .
Zr1 C15 2.482(5) .
Zr1 B5 2.512(5) .
Zr1 B4 2.565(5) .
Zr1 B3 2.591(6) .
Zr1 C22 2.595(5) .
Zr1 C2 2.614(5) .
Zr1 C16 2.630(6) .
Zr1 C1 2.634(5) .
Zr1 C17 2.747(6) .
N1 C41 1.434(6) .
O1 C31 1.454(6) .
O1 C34 1.458(6) .
C1 C11 1.568(6) .
C1 C2 1.568(6) .
C1 B5 1.687(6) .
C1 B10 1.701(7) .
C1 B6 1.735(7) .
C2 B3 1.673(8) .
C2 B6 1.729(8) .
C2 B7 1.738(8) .
C11 C14 1.503(7) .
C11 C13 1.571(7) .
C11 C12 1.550(7) .
C14 C15 1.415(7) .
C14 C22 1.451(7) .
C15 C16 1.401(9) .
C16 C17 1.446(10) .
C17 C18 1.425(10) .
C17 C22 1.426(7) .
C18 C19 1.337(11) .
C19 C20 1.398(11) .
C20 C21 1.341(8) .
C21 C22 1.435(7) .
C31 C32 1.494(9) .
C32 C33 1.484(10) .
C33 C34 1.498(8) .
C41 C46 1.392(8) .
C41 C42 1.404(8) .
C42 C43 1.400(8) .
C42 C48 1.496(9) .
C43 C44 1.361(10) .
C44 C45 1.382(10) .
C45 C46 1.416(8) .
C46 C47 1.521(9) .
C52 C55 1.387(18) .
C52 C53 1.52(2) .
C53 C54 1.406(15) .
C54 C53 1.406(15) 2_655
C55 C52 1.387(18) 2_655
B3 B4 1.756(9) .
B3 B7 1.782(10) .
B3 B8 1.786(8) .
B4 B5 1.766(8) .
B4 B9 1.786(8) .
B4 B8 1.798(9) .
B5 B9 1.796(8) .
B5 B10 1.798(7) .
B6 B7 1.759(9) .
B6 B11 1.760(8) .
B6 B10 1.777(8) .
B7 B8 1.742(10) .
B7 B11 1.762(9) .
B8 B11 1.763(9) .
B8 B9 1.772(9) .
B9 B11 1.783(9) .
B9 B10 1.783(8) .
B10 B11 1.790(9) .
