#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/40/4104086.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_4104086
loop_
_publ_author_name
'Shikuo Ren'
'Hoi-Shan Chan'
'Zuowei Xie'
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Zirconacyclopentene Incorporating
 a Carboranyl Unit
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3862
_journal_page_last               3863
_journal_paper_doi               10.1021/ja900563u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C28.5 H39 B10 N Zr'
_chemical_formula_weight         594.93
_chemical_name_systematic
;

 ?

;
_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                 100.104(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2301(17)
_cell_length_b                   18.885(3)
_cell_length_c                   16.192(3)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.96
_cell_volume                     3079.7(9)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20565
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703225
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7418
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0599P)²+0.9175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                5588
_reflns_number_total             7418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900563u_si_002_3.cif
_cod_data_source_block           6
_cod_original_formula_sum        'C28.50 H39 B10 N Zr'
_cod_database_code               4104086
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
Zr1 Zr 0.64712(2) 0.779923(12) 0.572021(13) 0.03314(9) Uani 1 1 d .
N1 N 0.7255(2) 0.89540(12) 0.60468(14) 0.0465(5) Uani 1 1 d .
C1 C 0.3301(2) 0.80291(13) 0.61412(15) 0.0357(5) Uani 1 1 d .
C2 C 0.4708(2) 0.84904(12) 0.61901(14) 0.0328(5) Uani 1 1 d .
C11 C 0.3399(3) 0.72961(13) 0.57930(16) 0.0389(5) Uani 1 1 d .
C12 C 0.2091(3) 0.69038(16) 0.5563(2) 0.0535(7) Uani 1 1 d .
H12A H 0.1486 0.7066 0.5921 0.064 Uiso 1 1 calc R
H12B H 0.2243 0.6402 0.5666 0.064 Uiso 1 1 calc R
C13 C 0.1453(3) 0.7012(2) 0.4652(2) 0.0705(10) Uani 1 1 d .
H13A H 0.0636 0.6752 0.4535 0.106 Uiso 1 1 calc R
H13B H 0.2044 0.6847 0.4294 0.106 Uiso 1 1 calc R
H13C H 0.1276 0.7507 0.4551 0.106 Uiso 1 1 calc R
C14 C 0.4590(3) 0.70606(13) 0.56701(15) 0.0368(5) Uani 1 1 d .
C15 C 0.4663(3) 0.62916(14) 0.53819(18) 0.0482(6) Uani 1 1 d .
H15A H 0.5465 0.6231 0.5147 0.058 Uiso 1 1 calc R
H15B H 0.3913 0.6200 0.4938 0.058 Uiso 1 1 calc R
C16 C 0.4659(4) 0.57417(16) 0.6078(2) 0.0663(9) Uani 1 1 d .
H16A H 0.4708 0.5275 0.5851 0.099 Uiso 1 1 calc R
H16B H 0.3856 0.5787 0.6304 0.099 Uiso 1 1 calc R
H16C H 0.5410 0.5819 0.6515 0.099 Uiso 1 1 calc R
C17 C 0.5783(4) 0.8360(2) 0.4288(2) 0.0759(12) Uani 1 1 d .
H17A H 0.5186 0.8767 0.4166 0.091 Uiso 1 1 calc R
C18 C 0.7115(4) 0.8393(2) 0.44277(19) 0.0706(10) Uani 1 1 d .
H18A H 0.7636 0.8829 0.4435 0.085 Uiso 1 1 calc R
C19 C 0.7620(4) 0.7726(3) 0.4456(2) 0.0831(14) Uani 1 1 d .
H19A H 0.8550 0.7598 0.4462 0.100 Uiso 1 1 calc R
C20 C 0.6523(7) 0.72664(19) 0.4300(2) 0.0908(17) Uani 1 1 d .
H20A H 0.6548 0.6760 0.4170 0.109 Uiso 1 1 calc R
C21 C 0.5415(4) 0.7686(3) 0.41995(19) 0.0876(15) Uani 1 1 d .
H21A H 0.4507 0.7522 0.3997 0.105 Uiso 1 1 calc R
C22 C 0.7655(3) 0.76872(18) 0.72187(19) 0.0599(8) Uani 1 1 d .
H22A H 0.7536 0.8000 0.7683 0.072 Uiso 1 1 calc R
C23 C 0.8655(3) 0.77477(19) 0.6730(2) 0.0636(9) Uani 1 1 d .
H23A H 0.9353 0.8109 0.6794 0.076 Uiso 1 1 calc R
C24 C 0.8620(3) 0.7138(2) 0.6252(2) 0.0691(10) Uani 1 1 d .
H24A H 0.9283 0.7003 0.5911 0.083 Uiso 1 1 calc R
C25 C 0.7614(3) 0.67084(18) 0.6430(2) 0.0609(8) Uani 1 1 d .
H25A H 0.7449 0.6219 0.6240 0.073 Uiso 1 1 calc R
C26 C 0.7042(3) 0.70410(17) 0.70383(19) 0.0569(8) Uani 1 1 d .
H26A H 0.6397 0.6826 0.7345 0.068 Uiso 1 1 calc R
C27 C 0.7626(3) 0.95102(15) 0.62359(16) 0.0431(6) Uani 1 1 d .
C28 C 0.8085(3) 1.02034(13) 0.65008(15) 0.0405(5) Uani 1 1 d .
C29 C 0.7298(3) 1.06304(15) 0.69160(17) 0.0488(6) Uani 1 1 d .
H29A H 0.6480 1.0469 0.7014 0.059 Uiso 1 1 calc R
C30 C 0.7747(3) 1.12932(16) 0.71783(19) 0.0557(7) Uani 1 1 d .
H30A H 0.7227 1.1585 0.7452 0.067 Uiso 1 1 calc R
C31 C 0.8966(3) 1.15276(17) 0.7037(2) 0.0602(8) Uani 1 1 d .
H31A H 0.9264 1.1976 0.7218 0.072 Uiso 1 1 calc R
C32 C 0.9743(3) 1.11023(17) 0.6632(2) 0.0584(8) Uani 1 1 d .
H32A H 1.0570 1.1262 0.6548 0.070 Uiso 1 1 calc R
C33 C 0.9303(3) 1.04425(15) 0.63513(18) 0.0492(6) Uani 1 1 d .
H33A H 0.9818 1.0159 0.6064 0.059 Uiso 1 1 calc R
B3 B 0.3308(3) 0.87200(15) 0.54622(17) 0.0361(6) Uani 1 1 d .
H3 H 0.3258 0.8659 0.4782 0.043 Uiso 1 1 calc R
B4 B 0.1908(3) 0.85603(17) 0.5951(2) 0.0438(7) Uani 1 1 d .
H4 H 0.0944 0.8398 0.5588 0.053 Uiso 1 1 calc R
B5 B 0.2506(3) 0.82227(18) 0.6966(2) 0.0476(7) Uani 1 1 d .
H5 H 0.1928 0.7837 0.7262 0.057 Uiso 1 1 calc R
B6 B 0.4252(3) 0.81754(16) 0.71021(17) 0.0395(6) Uani 1 1 d .
H6 H 0.4813 0.7759 0.7486 0.047 Uiso 1 1 calc R
B7 B 0.4276(3) 0.93787(15) 0.60438(18) 0.0395(6) Uani 1 1 d .
H7 H 0.4859 0.9757 0.5740 0.047 Uiso 1 1 calc R
B8 B 0.2532(3) 0.94289(17) 0.59017(19) 0.0446(7) Uani 1 1 d .
H8 H 0.1972 0.9840 0.5507 0.054 Uiso 1 1 calc R
B9 B 0.2023(3) 0.91140(18) 0.6840(2) 0.0501(8) Uani 1 1 d .
H9 H 0.1134 0.9316 0.7058 0.060 Uiso 1 1 calc R
B10 B 0.3489(4) 0.88792(18) 0.75560(19) 0.0490(8) Uani 1 1 d .
H10 H 0.3557 0.8930 0.8239 0.059 Uiso 1 1 calc R
B11 B 0.4871(3) 0.90418(16) 0.70577(18) 0.0423(6) Uani 1 1 d .
H11 H 0.5843 0.9199 0.7415 0.051 Uiso 1 1 calc R
B12 B 0.3496(3) 0.96348(17) 0.68966(19) 0.0479(7) Uani 1 1 d .
H12 H 0.3562 1.0177 0.7149 0.057 Uiso 1 1 calc R
C34 C -0.099(2) 0.4893(8) 0.589(2) 0.163(9) Uani 0.50 1 d PD
C35 C 0.032(3) 0.4750(7) 0.6226(7) 0.281(11) Uani 1 1 d D
C36 C 0.1393(18) 0.4724(10) 0.5815(19) 0.176(10) Uani 0.50 1 d PD
C37 C 0.1154(17) 0.4891(6) 0.4972(18) 0.190(5) Uani 1 1 d D
C38 C -0.008(3) 0.5075(8) 0.4537(9) 0.178(13) Uani 0.50 1 d PD
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'
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 C14 142.89(8) . .
N1 Zr1 C2 71.16(8) . .
C14 Zr1 C2 71.74(8) . .
N1 Zr1 C21 111.68(14) . .
C14 Zr1 C21 73.12(11) . .
C2 Zr1 C21 97.81(13) . .
N1 Zr1 C20 120.98(11) . .
C14 Zr1 C20 83.13(14) . .
C2 Zr1 C20 129.06(16) . .
C21 Zr1 C20 31.54(15) . .
N1 Zr1 C22 76.96(10) . .
C14 Zr1 C22 103.51(10) . .
C2 Zr1 C22 90.07(9) . .
C21 Zr1 C22 169.80(16) . .
C20 Zr1 C22 139.54(15) . .
N1 Zr1 C23 70.28(10) . .
C14 Zr1 C23 128.35(10) . .
C2 Zr1 C23 115.75(10) . .
C21 Zr1 C23 143.86(14) . .
C20 Zr1 C23 114.64(18) . .
C22 Zr1 C23 32.28(11) . .
N1 Zr1 C17 81.22(13) . .
C14 Zr1 C17 96.96(13) . .
C2 Zr1 C17 87.71(10) . .
C21 Zr1 C17 30.47(14) . .
C20 Zr1 C17 51.58(14) . .
C22 Zr1 C17 157.58(15) . .
C23 Zr1 C17 132.83(14) . .
N1 Zr1 C19 92.51(14) . .
C14 Zr1 C19 115.44(14) . .
C2 Zr1 C19 138.52(11) . .
C21 Zr1 C19 52.16(13) . .
C20 Zr1 C19 32.31(14) . .
C22 Zr1 C19 124.00(12) . .
C23 Zr1 C19 92.14(13) . .
C17 Zr1 C19 51.54(12) . .
N1 Zr1 C25 122.57(10) . .
C14 Zr1 C25 81.05(10) . .
C2 Zr1 C25 126.57(10) . .
C21 Zr1 C25 117.24(16) . .
C20 Zr1 C25 90.43(13) . .
C22 Zr1 C25 52.56(11) . .
C23 Zr1 C25 52.57(11) . .
C17 Zr1 C25 141.68(12) . .
C19 Zr1 C25 94.56(12) . .
N1 Zr1 C24 97.98(11) . .
C14 Zr1 C24 111.80(11) . .
C2 Zr1 C24 142.65(10) . .
C21 Zr1 C24 119.11(15) . .
C20 Zr1 C24 87.57(17) . .
C22 Zr1 C24 52.61(11) . .
C23 Zr1 C24 31.66(11) . .
C17 Zr1 C24 126.87(12) . .
C19 Zr1 C24 75.60(12) . .
C25 Zr1 C24 31.50(11) . .
N1 Zr1 C26 108.27(10) . .
C14 Zr1 C26 76.30(10) . .
C2 Zr1 C26 96.43(9) . .
C21 Zr1 C26 140.01(16) . .
C20 Zr1 C26 120.06(12) . .
C22 Zr1 C26 31.55(11) . .
C23 Zr1 C26 52.48(11) . .
C17 Zr1 C26 170.44(14) . .
C19 Zr1 C26 125.04(12) . .
C25 Zr1 C26 31.47(10) . .
C24 Zr1 C26 51.96(11) . .
C27 N1 Zr1 177.4(2) . .
C11 C1 C2 112.54(19) . .
C11 C1 B6 115.2(2) . .
C2 C1 B6 61.57(15) . .
C11 C1 B3 117.0(2) . .
C2 C1 B3 62.05(15) . .
B6 C1 B3 113.4(2) . .
C11 C1 B5 123.9(2) . .
C2 C1 B5 111.9(2) . .
B6 C1 B5 61.94(17) . .
B3 C1 B5 113.19(19) . .
C11 C1 B4 125.1(2) . .
C2 C1 B4 112.48(19) . .
B6 C1 B4 112.9(2) . .
B3 C1 B4 62.45(16) . .
B5 C1 B4 61.79(17) . .
C1 C2 B6 60.19(15) . .
C1 C2 B11 108.13(18) . .
B6 C2 B11 61.11(16) . .
C1 C2 B7 107.45(18) . .
B6 C2 B7 110.35(18) . .
B11 C2 B7 61.13(16) . .
C1 C2 B3 59.95(14) . .
B6 C2 B3 110.52(18) . .
B11 C2 B3 110.47(18) . .
B7 C2 B3 60.61(16) . .
C1 C2 Zr1 112.44(14) . .
B6 C2 Zr1 113.86(15) . .
B11 C2 Zr1 126.84(16) . .
B7 C2 Zr1 130.81(15) . .
B3 C2 Zr1 118.97(14) . .
C14 C11 C1 118.8(2) . .
C14 C11 C12 125.8(2) . .
C1 C11 C12 115.3(2) . .
C11 C12 C13 112.5(3) . .
C11 C14 C15 116.9(2) . .
C11 C14 Zr1 123.54(18) . .
C15 C14 Zr1 119.15(18) . .
C14 C15 C16 114.3(2) . .
C21 C17 C18 108.8(4) . .
C21 C17 Zr1 74.1(2) . .
C18 C17 Zr1 75.8(2) . .
C17 C18 C19 109.4(4) . .
C17 C18 Zr1 73.65(18) . .
C19 C18 Zr1 73.58(19) . .
C18 C19 C20 106.2(4) . .
C18 C19 Zr1 75.51(18) . .
C20 C19 Zr1 73.17(18) . .
C21 C20 C19 106.4(3) . .
C21 C20 Zr1 74.21(19) . .
C19 C20 Zr1 74.5(2) . .
C17 C21 C20 109.2(4) . .
C17 C21 Zr1 75.4(2) . .
C20 C21 Zr1 74.2(2) . .
C26 C22 C23 107.6(3) . .
C26 C22 Zr1 75.35(17) . .
C23 C22 Zr1 74.06(17) . .
C24 C23 C22 107.3(3) . .
C24 C23 Zr1 74.79(18) . .
C22 C23 Zr1 73.66(17) . .
C25 C24 C23 108.6(3) . .
C25 C24 Zr1 74.17(18) . .
C23 C24 Zr1 73.55(17) . .
C24 C25 C26 107.8(3) . .
C24 C25 Zr1 74.34(18) . .
C26 C25 Zr1 74.64(17) . .
C22 C26 C25 108.6(3) . .
C22 C26 Zr1 73.10(17) . .
C25 C26 Zr1 73.89(17) . .
N1 C27 C28 178.1(3) . .
C33 C28 C29 120.6(3) . .
C33 C28 C27 120.2(2) . .
C29 C28 C27 119.2(2) . .
C30 C29 C28 119.1(3) . .
C29 C30 C31 120.3(3) . .
C32 C31 C30 120.4(3) . .
C33 C32 C31 120.3(3) . .
C32 C33 C28 119.3(3) . .
C1 B3 C2 58.00(14) . .
C1 B3 B7 105.18(19) . .
C2 B3 B7 59.65(15) . .
C1 B3 B8 105.44(19) . .
C2 B3 B8 106.9(2) . .
B7 B3 B8 59.95(17) . .
C1 B3 B4 59.27(15) . .
C2 B3 B4 106.68(18) . .
B7 B3 B4 107.7(2) . .
B8 B3 B4 59.73(17) . .
C1 B4 B8 104.8(2) . .
C1 B4 B9 105.3(2) . .
B8 B4 B9 60.95(19) . .
C1 B4 B5 58.96(16) . .
B8 B4 B5 107.9(2) . .
B9 B4 B5 59.56(18) . .
C1 B4 B3 58.28(15) . .
B8 B4 B3 59.84(17) . .
B9 B4 B3 108.6(2) . .
B5 B4 B3 107.5(2) . .
C1 B5 B9 106.0(2) . .
C1 B5 B6 58.67(15) . .
B9 B5 B6 108.7(2) . .
C1 B5 B10 105.5(2) . .
B9 B5 B10 60.8(2) . .
B6 B5 B10 60.01(18) . .
C1 B5 B4 59.26(16) . .
B9 B5 B4 60.17(18) . .
B6 B5 B4 108.2(2) . .
B10 B5 B4 108.7(2) . .
C1 B6 C2 58.24(14) . .
C1 B6 B11 105.37(19) . .
C2 B6 B11 59.53(15) . .
C1 B6 B5 59.39(16) . .
C2 B6 B5 107.12(19) . .
B11 B6 B5 108.1(2) . .
C1 B6 B10 106.1(2) . .
C2 B6 B10 107.5(2) . .
B11 B6 B10 60.38(18) . .
B5 B6 B10 60.11(19) . .
C2 B7 B3 59.75(15) . .
C2 B7 B8 107.3(2) . .
B3 B7 B8 60.36(17) . .
C2 B7 B11 59.23(15) . .
B3 B7 B11 108.2(2) . .
B8 B7 B11 108.5(2) . .
C2 B7 B12 107.1(2) . .
B3 B7 B12 108.7(2) . .
B8 B7 B12 60.30(18) . .
B11 B7 B12 60.32(17) . .
B7 B8 B4 108.0(2) . .
B7 B8 B3 59.70(16) . .
B4 B8 B3 60.43(17) . .
B7 B8 B12 60.33(18) . .
B4 B8 B12 108.0(2) . .
B3 B8 B12 108.2(2) . .
B7 B8 B9 108.0(2) . .
B4 B8 B9 59.53(18) . .
B3 B8 B9 107.9(2) . .
B12 B8 B9 60.11(19) . .
B5 B9 B4 60.27(18) . .
B5 B9 B10 59.92(19) . .
B4 B9 B10 108.1(2) . .
B5 B9 B12 107.7(2) . .
B4 B9 B12 107.6(2) . .
B10 B9 B12 59.91(19) . .
B5 B9 B8 107.4(2) . .
B4 B9 B8 59.52(18) . .
B10 B9 B8 107.3(2) . .
B12 B9 B8 59.56(18) . .
B6 B10 B5 59.87(18) . .
B6 B10 B11 59.66(17) . .
B5 B10 B11 107.4(2) . .
B6 B10 B9 107.4(2) . .
B5 B10 B9 59.29(19) . .
B11 B10 B9 107.9(2) . .
B6 B10 B12 107.7(2) . .
B5 B10 B12 107.4(2) . .
B11 B10 B12 60.11(17) . .
B9 B10 B12 60.19(19) . .
C2 B11 B6 59.36(15) . .
C2 B11 B7 59.64(15) . .
B6 B11 B7 107.8(2) . .
C2 B11 B10 107.1(2) . .
B6 B11 B10 59.96(17) . .
B7 B11 B10 108.2(2) . .
C2 B11 B12 107.3(2) . .
B6 B11 B12 108.1(2) . .
B7 B11 B12 60.19(17) . .
B10 B11 B12 60.22(18) . .
B8 B12 B7 59.37(17) . .
B8 B12 B11 107.1(2) . .
B7 B12 B11 59.50(16) . .
B8 B12 B10 107.9(2) . .
B7 B12 B10 107.3(2) . .
B11 B12 B10 59.67(18) . .
B8 B12 B9 60.33(19) . .
B7 B12 B9 107.4(2) . .
B11 B12 B9 107.4(2) . .
B10 B12 B9 59.90(19) . .
C35 C34 C38 54.1(13) . 3_566
C35 C34 C37 112.5(19) . 3_566
C38 C34 C37 58.4(9) 3_566 3_566
C38 C35 C34 63.5(17) 3_566 .
C38 C35 C36 64.6(19) 3_566 .
C34 C35 C36 127.9(16) . .
C37 C36 C35 116.7(18) . .
C37 C36 C38 63.2(10) . 3_566
C35 C36 C38 53.5(12) . 3_566
C38 C37 C36 123.4(18) . .
C38 C37 C34 59.3(15) . 3_566
C36 C37 C34 175.4(14) . 3_566
C38 C37 C38 63.9(15) . 3_566
C36 C37 C38 59.5(14) . 3_566
C34 C37 C38 123(2) 3_566 3_566
C35 C38 C37 125(2) 3_566 .
C35 C38 C34 62.4(11) 3_566 3_566
C37 C38 C34 62.3(14) . 3_566
C35 C38 C36 62.0(13) 3_566 3_566
C37 C38 C36 173.1(16) . 3_566
C34 C38 C36 124.2(14) 3_566 3_566
C35 C38 C37 119(2) 3_566 3_566
C37 C38 C37 116.1(15) . 3_566
C34 C38 C37 174.2(11) 3_566 3_566
C36 C38 C37 57.2(12) 3_566 3_566
C35 C38 C38 174(3) 3_566 3_566
C37 C38 C38 60.9(13) . 3_566
C34 C38 C38 123(2) 3_566 3_566
C36 C38 C38 112.4(19) 3_566 3_566
C37 C38 C38 55.2(10) 3_566 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N1 2.352(2) .
Zr1 C14 2.366(3) .
Zr1 C2 2.453(2) .
Zr1 C21 2.518(3) .
Zr1 C20 2.519(3) .
Zr1 C22 2.523(3) .
Zr1 C23 2.528(3) .
Zr1 C17 2.534(3) .
Zr1 C19 2.536(3) .
Zr1 C25 2.542(3) .
Zr1 C24 2.544(3) .
Zr1 C26 2.551(3) .
N1 C27 1.140(3) .
C1 C11 1.505(3) .
C1 C2 1.673(3) .
C1 B6 1.707(4) .
C1 B3 1.707(3) .
C1 B5 1.720(4) .
C1 B4 1.725(4) .
C2 B6 1.730(3) .
C2 B11 1.733(4) .
C2 B7 1.740(4) .
C2 B3 1.742(3) .
C11 C14 1.345(4) .
C11 C12 1.517(4) .
C12 C13 1.518(5) .
C14 C15 1.531(3) .
C15 C16 1.533(4) .
C17 C21 1.328(6) .
C17 C18 1.343(5) .
C18 C19 1.358(5) .
C19 C20 1.407(6) .
C20 C21 1.369(6) .
C22 C26 1.380(5) .
C22 C23 1.404(5) .
C23 C24 1.384(5) .
C24 C25 1.380(5) .
C25 C26 1.381(4) .
C27 C28 1.431(4) .
C28 C33 1.386(4) .
C28 C29 1.393(4) .
C29 C30 1.375(4) .
C30 C31 1.379(4) .
C31 C32 1.375(4) .
C32 C33 1.375(4) .
B3 B7 1.757(4) .
B3 B8 1.769(4) .
B3 B4 1.779(4) .
B4 B8 1.767(5) .
B4 B9 1.767(5) .
B4 B5 1.769(4) .
B5 B9 1.756(5) .
B5 B6 1.763(4) .
B5 B10 1.768(5) .
B6 B11 1.760(4) .
B6 B10 1.766(4) .
B7 B8 1.762(4) .
B7 B11 1.766(4) .
B7 B12 1.779(4) .
B8 B12 1.778(5) .
B8 B9 1.792(4) .
B9 B10 1.783(5) .
B9 B12 1.788(5) .
B10 B11 1.773(4) .
B10 B12 1.783(4) .
B11 B12 1.781(4) .
C34 C35 1.377(10) .
C34 C38 1.39(3) 3_566
C34 C37 1.43(2) 3_566
C35 C38 1.26(2) 3_566
C35 C36 1.383(10) .
C36 C37 1.381(10) .
C36 C38 1.42(4) 3_566
C37 C38 1.378(10) .
C37 C34 1.43(2) 3_566
C37 C38 1.47(2) 3_566
C38 C35 1.26(2) 3_566
C38 C34 1.39(3) 3_566
C38 C36 1.42(4) 3_566
C38 C37 1.47(2) 3_566
C38 C38 1.51(3) 3_566
