#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/96/4069606.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_4069606
loop_
_publ_author_name
'Ren, Shikuo'
'Chan, Hoi-Shan'
'Xie, Zuowei'
_publ_section_title
;
 Reaction of Zirconocene−Carboryne Precursor with Alkynes: An
 Efficient Route to Zirconacyclopentenes Incorporating a Carboranyl Unit
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              4106
_journal_paper_doi               10.1021/om9002973
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C31.5 H44 B10 O2 Zr'
_chemical_formula_weight         653.99
_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                91.381(6)
_cell_angle_beta                 107.330(6)
_cell_angle_gamma                91.195(5)
_cell_formula_units_Z            2
_cell_length_a                   10.468(3)
_cell_length_b                   13.040(4)
_cell_length_c                   14.143(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1841.6(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10074
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.348179
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                5077
_reflns_number_total             6447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9002973_si_001.cif
_cod_data_source_block           5m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1841.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C31.50 H44 B10 O2 Zr'
_cod_database_code               4069606
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 0.15322(3) 0.24504(3) 0.37454(3) 0.03173(16) Uani 1 1 d .
C1 C 0.4810(3) 0.2475(3) 0.4965(3) 0.0327(8) Uani 1 1 d .
C2 C 0.3824(3) 0.2452(3) 0.3781(3) 0.0336(8) Uani 1 1 d .
C11 C 0.4051(4) 0.2495(3) 0.5720(3) 0.0337(8) Uani 1 1 d .
C12 C 0.4888(4) 0.2508(3) 0.6785(3) 0.0500(11) Uani 1 1 d .
H12A H 0.5730 0.2188 0.6825 0.060 Uiso 1 1 calc R
H12B H 0.4432 0.2094 0.7153 0.060 Uiso 1 1 calc R
C13 C 0.5186(5) 0.3571(4) 0.7282(4) 0.0740(16) Uani 1 1 d .
H13A H 0.5341 0.4059 0.6818 0.089 Uiso 1 1 calc R
H13B H 0.4427 0.3792 0.7487 0.089 Uiso 1 1 calc R
C14 C 0.6408(7) 0.3535(6) 0.8171(6) 0.125(3) Uani 1 1 d .
H14A H 0.6281 0.3017 0.8618 0.150 Uiso 1 1 calc R
H14B H 0.7185 0.3367 0.7966 0.150 Uiso 1 1 calc R
C15 C 0.7951(9) 0.4737(7) 0.9391(6) 0.125(3) Uani 1 1 d .
H15A H 0.8635 0.4733 0.9044 0.150 Uiso 1 1 calc R
C16 C 0.7980(11) 0.5772(7) 0.9913(7) 0.135(3) Uani 1 1 d .
H16A H 0.8857 0.5900 1.0386 0.162 Uiso 1 1 calc R
H16B H 0.7826 0.6307 0.9430 0.162 Uiso 1 1 calc R
C17 C 0.6982(9) 0.5808(7) 1.0419(7) 0.133(4) Uani 1 1 d .
H17A H 0.6099 0.5823 0.9941 0.160 Uiso 1 1 calc R
H17B H 0.7117 0.6425 1.0838 0.160 Uiso 1 1 calc R
C18 C 0.7083(10) 0.4881(8) 1.1036(9) 0.158(4) Uani 1 1 d .
H18A H 0.7893 0.4938 1.1593 0.190 Uiso 1 1 calc R
H18B H 0.6325 0.4843 1.1296 0.190 Uiso 1 1 calc R
C19 C 0.7107(10) 0.3940(7) 1.0442(9) 0.143(4) Uani 1 1 d .
H19A H 0.7203 0.3353 1.0863 0.172 Uiso 1 1 calc R
H19B H 0.6260 0.3855 0.9923 0.172 Uiso 1 1 calc R
C20 C 0.2705(4) 0.2505(3) 0.5402(3) 0.0326(8) Uani 1 1 d .
C21 C 0.1915(4) 0.2524(3) 0.6126(3) 0.0352(9) Uani 1 1 d .
C22 C 0.1544(5) 0.1625(3) 0.6495(3) 0.0506(11) Uani 1 1 d .
H22A H 0.1845 0.1002 0.6323 0.061 Uiso 1 1 calc R
C23 C 0.0749(5) 0.1634(4) 0.7105(4) 0.0621(13) Uani 1 1 d .
H23A H 0.0537 0.1022 0.7355 0.074 Uiso 1 1 calc R
C24 C 0.0266(5) 0.2526(4) 0.7349(4) 0.0630(13) Uani 1 1 d .
H24A H -0.0295 0.2525 0.7750 0.076 Uiso 1 1 calc R
C25 C 0.0607(5) 0.3420(4) 0.7002(4) 0.0621(13) Uani 1 1 d .
H25A H 0.0287 0.4035 0.7174 0.075 Uiso 1 1 calc R
C26 C 0.1421(4) 0.3423(3) 0.6403(3) 0.0482(10) Uani 1 1 d .
H26A H 0.1648 0.4044 0.6176 0.058 Uiso 1 1 calc R
C27 C 0.1469(4) 0.4352(3) 0.4042(3) 0.0435(10) Uani 1 1 d .
H27A H 0.2071 0.4746 0.4604 0.052 Uiso 1 1 calc R
C28 C 0.0212(4) 0.3962(3) 0.4002(4) 0.0494(11) Uani 1 1 d .
H28A H -0.0224 0.4041 0.4523 0.059 Uiso 1 1 calc R
C29 C -0.0399(4) 0.3596(3) 0.3041(4) 0.0530(12) Uani 1 1 d .
H29A H -0.1339 0.3368 0.2773 0.064 Uiso 1 1 calc R
C30 C 0.0492(4) 0.3735(3) 0.2487(3) 0.0521(11) Uani 1 1 d .
H30A H 0.0278 0.3635 0.1767 0.063 Uiso 1 1 calc R
C31 C 0.1662(4) 0.4218(3) 0.3114(3) 0.0458(10) Uani 1 1 d .
H31A H 0.2404 0.4511 0.2909 0.055 Uiso 1 1 calc R
C32 C 0.1396(4) 0.0575(3) 0.4084(3) 0.0428(10) Uani 1 1 d .
H32A H 0.1993 0.0228 0.4646 0.051 Uiso 1 1 calc R
C33 C 0.0161(4) 0.0961(3) 0.4051(4) 0.0469(11) Uani 1 1 d .
H33A H -0.0256 0.0930 0.4585 0.056 Uiso 1 1 calc R
C34 C -0.0462(4) 0.1246(3) 0.3100(4) 0.0506(11) Uani 1 1 d .
H34A H -0.1394 0.1451 0.2847 0.061 Uiso 1 1 calc R
C35 C 0.0387(5) 0.1057(3) 0.2524(3) 0.0516(11) Uani 1 1 d .
H35A H 0.0146 0.1097 0.1802 0.062 Uiso 1 1 calc R
C36 C 0.1557(4) 0.0627(3) 0.3137(3) 0.0446(10) Uani 1 1 d .
H36A H 0.2269 0.0316 0.2919 0.054 Uiso 1 1 calc R
B3 B 0.4751(4) 0.3562(3) 0.4288(3) 0.0373(10) Uani 1 1 d .
H3 H 0.4293 0.4279 0.4428 0.045 Uiso 1 1 calc R
B4 B 0.6290(4) 0.3155(4) 0.5106(4) 0.0413(11) Uani 1 1 d .
H4 H 0.6830 0.3608 0.5777 0.050 Uiso 1 1 calc R
B5 B 0.6242(4) 0.1793(4) 0.5088(4) 0.0427(11) Uani 1 1 d .
H5 H 0.6751 0.1362 0.5746 0.051 Uiso 1 1 calc R
B6 B 0.4687(4) 0.1356(3) 0.4276(4) 0.0403(11) Uani 1 1 d .
H6 H 0.4189 0.0647 0.4410 0.048 Uiso 1 1 calc R
B7 B 0.4638(4) 0.3106(4) 0.3077(4) 0.0410(11) Uani 1 1 d .
H7 H 0.4106 0.3528 0.2418 0.049 Uiso 1 1 calc R
B8 B 0.6213(5) 0.3554(4) 0.3902(4) 0.0497(13) Uani 1 1 d .
H8 H 0.6708 0.4269 0.3779 0.060 Uiso 1 1 calc R
B9 B 0.7144(5) 0.2464(4) 0.4408(4) 0.0488(12) Uani 1 1 d .
H9 H 0.8244 0.2469 0.4621 0.059 Uiso 1 1 calc R
B10 B 0.6139(5) 0.1349(4) 0.3869(4) 0.0480(12) Uani 1 1 d .
H10 H 0.6587 0.0631 0.3721 0.058 Uiso 1 1 calc R
B11 B 0.4599(5) 0.1755(4) 0.3072(4) 0.0442(11) Uani 1 1 d .
H11 H 0.4038 0.1297 0.2410 0.053 Uiso 1 1 calc R
B12 B 0.6125(5) 0.2439(4) 0.3144(4) 0.0512(13) Uani 1 1 d .
H12 H 0.6570 0.2429 0.2530 0.061 Uiso 1 1 calc R
O1 O 0.6600(5) 0.4547(4) 0.8665(4) 0.138(2) Uani 1 1 d .
O2 O 0.8140(5) 0.3963(4) 1.0017(4) 0.1064(16) Uani 1 1 d .
C38 C 0.5407(13) 0.0540(13) 0.0740(9) 0.143(4) Uani 1 1 d .
C40 C 0.4084(15) 0.1252(14) -0.0834(14) 0.184(5) Uani 1 1 d .
C41 C 0.394(3) 0.030(2) -0.1274(16) 0.151(8) Uani 0.50 1 d P
C39 C 0.475(3) 0.144(2) 0.015(2) 0.145(7) Uani 0.50 1 d P
C37 C 0.526(2) -0.039(3) 0.027(2) 0.151(9) Uani 0.50 1 d P
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
C20 Zr1 C2 75.53(13) . .
C20 Zr1 C30 135.79(14) . .
C2 Zr1 C30 104.55(14) . .
C20 Zr1 C35 134.55(14) . .
C2 Zr1 C35 105.80(14) . .
C30 Zr1 C35 88.79(16) . .
C20 Zr1 C31 107.33(14) . .
C2 Zr1 C31 82.26(13) . .
C30 Zr1 C31 32.63(14) . .
C35 Zr1 C31 117.95(15) . .
C20 Zr1 C28 90.35(14) . .
C2 Zr1 C28 127.35(13) . .
C30 Zr1 C28 53.69(16) . .
C35 Zr1 C28 118.94(16) . .
C31 Zr1 C28 53.65(15) . .
C20 Zr1 C27 82.35(13) . .
C2 Zr1 C27 95.33(13) . .
C30 Zr1 C27 53.46(15) . .
C35 Zr1 C27 140.68(14) . .
C31 Zr1 C27 32.25(14) . .
C28 Zr1 C27 32.05(14) . .
C20 Zr1 C36 106.72(13) . .
C2 Zr1 C36 82.82(13) . .
C30 Zr1 C36 117.24(15) . .
C35 Zr1 C36 32.67(14) . .
C31 Zr1 C36 137.78(15) . .
C28 Zr1 C36 148.86(14) . .
C27 Zr1 C36 169.84(14) . .
C20 Zr1 C33 88.86(14) . .
C2 Zr1 C33 127.11(13) . .
C30 Zr1 C33 120.45(15) . .
C35 Zr1 C33 53.30(15) . .
C31 Zr1 C33 149.86(14) . .
C28 Zr1 C33 102.39(14) . .
C27 Zr1 C33 132.81(14) . .
C36 Zr1 C33 53.53(14) . .
C20 Zr1 C29 121.95(15) . .
C2 Zr1 C29 134.93(13) . .
C30 Zr1 C29 32.40(15) . .
C35 Zr1 C29 89.87(16) . .
C31 Zr1 C29 53.56(13) . .
C28 Zr1 C29 32.05(15) . .
C27 Zr1 C29 52.90(14) . .
C36 Zr1 C29 122.44(15) . .
C33 Zr1 C29 96.33(14) . .
C20 Zr1 C32 81.06(13) . .
C2 Zr1 C32 95.16(13) . .
C30 Zr1 C32 141.27(14) . .
C35 Zr1 C32 53.49(15) . .
C31 Zr1 C32 170.13(14) . .
C28 Zr1 C32 133.00(14) . .
C27 Zr1 C32 157.47(15) . .
C36 Zr1 C32 32.40(14) . .
C33 Zr1 C32 32.01(13) . .
C29 Zr1 C32 126.70(13) . .
C20 Zr1 C34 120.06(15) . .
C2 Zr1 C34 135.76(14) . .
C30 Zr1 C34 91.19(15) . .
C35 Zr1 C34 32.29(15) . .
C31 Zr1 C34 123.58(14) . .
C28 Zr1 C34 95.40(15) . .
C27 Zr1 C34 126.14(14) . .
C36 Zr1 C34 53.56(14) . .
C33 Zr1 C34 31.71(15) . .
C29 Zr1 C34 75.25(15) . .
C32 Zr1 C34 52.85(14) . .
C11 C1 C2 114.1(3) . .
C11 C1 B6 116.4(3) . .
C2 C1 B6 62.1(2) . .
C11 C1 B3 116.5(3) . .
C2 C1 B3 61.4(2) . .
B6 C1 B3 113.5(3) . .
C11 C1 B4 123.9(3) . .
C2 C1 B4 111.6(3) . .
B6 C1 B4 112.9(3) . .
B3 C1 B4 62.2(2) . .
C11 C1 B5 124.0(3) . .
C2 C1 B5 111.4(3) . .
B6 C1 B5 61.6(2) . .
B3 C1 B5 113.0(3) . .
B4 C1 B5 61.9(3) . .
C1 C2 B7 108.8(3) . .
C1 C2 B11 108.3(3) . .
B7 C2 B11 61.6(3) . .
C1 C2 B3 60.3(2) . .
B7 C2 B3 61.5(2) . .
B11 C2 B3 111.3(3) . .
C1 C2 B6 59.9(2) . .
B7 C2 B6 111.3(3) . .
B11 C2 B6 61.2(3) . .
B3 C2 B6 110.8(3) . .
C1 C2 Zr1 109.6(2) . .
B7 C2 Zr1 130.3(2) . .
B11 C2 Zr1 130.1(2) . .
B3 C2 Zr1 115.2(2) . .
B6 C2 Zr1 114.8(2) . .
C20 C11 C12 125.3(4) . .
C20 C11 C1 118.9(3) . .
C12 C11 C1 115.9(3) . .
C11 C12 C13 114.7(4) . .
C14 C13 C12 109.3(5) . .
O1 C14 C13 107.4(5) . .
O2 C15 O1 106.1(7) . .
O2 C15 C16 112.3(7) . .
O1 C15 C16 109.0(7) . .
C17 C16 C15 111.3(8) . .
C16 C17 C18 109.1(7) . .
C19 C18 C17 110.6(9) . .
O2 C19 C18 112.5(8) . .
C11 C20 C21 120.6(3) . .
C11 C20 Zr1 122.0(3) . .
C21 C20 Zr1 117.4(2) . .
C26 C21 C22 116.2(4) . .
C26 C21 C20 122.1(3) . .
C22 C21 C20 121.5(3) . .
C23 C22 C21 121.6(4) . .
C24 C23 C22 120.7(4) . .
C23 C24 C25 119.4(4) . .
C24 C25 C26 120.5(4) . .
C25 C26 C21 121.6(4) . .
C28 C27 C31 109.1(4) . .
C28 C27 Zr1 74.0(2) . .
C31 C27 Zr1 73.8(2) . .
C27 C28 C29 107.6(4) . .
C27 C28 Zr1 74.0(2) . .
C29 C28 Zr1 74.0(2) . .
C28 C29 C30 108.6(4) . .
C28 C29 Zr1 73.9(2) . .
C30 C29 Zr1 73.1(2) . .
C29 C30 C31 107.6(4) . .
C29 C30 Zr1 74.5(2) . .
C31 C30 Zr1 74.2(2) . .
C27 C31 C30 107.1(4) . .
C27 C31 Zr1 74.0(2) . .
C30 C31 Zr1 73.2(2) . .
C33 C32 C36 108.5(4) . .
C33 C32 Zr1 74.0(2) . .
C36 C32 Zr1 73.8(2) . .
C34 C33 C32 108.4(4) . .
C34 C33 Zr1 74.2(2) . .
C32 C33 Zr1 74.0(2) . .
C33 C34 C35 108.6(4) . .
C33 C34 Zr1 74.1(2) . .
C35 C34 Zr1 73.3(2) . .
C34 C35 C36 107.7(4) . .
C34 C35 Zr1 74.4(2) . .
C36 C35 Zr1 74.2(2) . .
C32 C36 C35 106.7(4) . .
C32 C36 Zr1 73.8(2) . .
C35 C36 Zr1 73.2(2) . .
C1 B3 C2 58.2(2) . .
C1 B3 B7 105.0(3) . .
C2 B3 B7 58.7(2) . .
C1 B3 B8 105.5(3) . .
C2 B3 B8 106.6(3) . .
B7 B3 B8 60.7(3) . .
C1 B3 B4 59.0(2) . .
C2 B3 B4 106.4(3) . .
B7 B3 B4 108.1(3) . .
B8 B3 B4 59.9(3) . .
C1 B4 B9 105.9(3) . .
C1 B4 B8 105.3(3) . .
B9 B4 B8 60.6(3) . .
C1 B4 B5 59.1(2) . .
B9 B4 B5 60.0(3) . .
B8 B4 B5 108.1(4) . .
C1 B4 B3 58.8(2) . .
B9 B4 B3 108.5(3) . .
B8 B4 B3 59.8(3) . .
B5 B4 B3 107.9(3) . .
C1 B5 B6 58.9(2) . .
C1 B5 B9 105.6(3) . .
B6 B5 B9 109.2(4) . .
C1 B5 B4 59.1(2) . .
B6 B5 B4 108.4(3) . .
B9 B5 B4 59.6(3) . .
C1 B5 B10 105.4(3) . .
B6 B5 B10 60.3(3) . .
B9 B5 B10 60.7(3) . .
B4 B5 B10 108.0(4) . .
C1 B6 C2 58.1(2) . .
C1 B6 B5 59.4(2) . .
C2 B6 B5 106.5(3) . .
C1 B6 B11 104.7(3) . .
C2 B6 B11 58.5(2) . .
B5 B6 B11 107.9(3) . .
C1 B6 B10 105.7(3) . .
C2 B6 B10 105.7(3) . .
B5 B6 B10 60.2(3) . .
B11 B6 B10 59.8(3) . .
C2 B7 B11 59.2(2) . .
C2 B7 B3 59.8(2) . .
B11 B7 B3 108.0(3) . .
C2 B7 B12 106.9(3) . .
B11 B7 B12 60.7(3) . .
B3 B7 B12 107.6(3) . .
C2 B7 B8 106.7(3) . .
B11 B7 B8 108.1(3) . .
B3 B7 B8 59.7(3) . .
B12 B7 B8 59.5(3) . .
B12 B8 B3 107.9(3) . .
B12 B8 B4 107.7(4) . .
B3 B8 B4 60.3(3) . .
B12 B8 B9 60.4(3) . .
B3 B8 B9 108.0(3) . .
B4 B8 B9 59.4(3) . .
B12 B8 B7 60.0(3) . .
B3 B8 B7 59.6(3) . .
B4 B8 B7 107.6(3) . .
B9 B8 B7 108.1(4) . .
B4 B9 B5 60.3(3) . .
B4 B9 B8 60.0(3) . .
B5 B9 B8 107.9(3) . .
B4 B9 B12 107.5(3) . .
B5 B9 B12 107.3(3) . .
B8 B9 B12 59.5(3) . .
B4 B9 B10 107.9(3) . .
B5 B9 B10 59.9(3) . .
B8 B9 B10 107.1(3) . .
B12 B9 B10 59.3(3) . .
B11 B10 B12 60.7(3) . .
B11 B10 B5 107.3(3) . .
B12 B10 B5 107.7(4) . .
B11 B10 B6 59.9(3) . .
B12 B10 B6 108.4(3) . .
B5 B10 B6 59.5(3) . .
B11 B10 B9 108.4(4) . .
B12 B10 B9 60.3(3) . .
B5 B10 B9 59.4(3) . .
B6 B10 B9 107.5(3) . .
C2 B11 B7 59.2(2) . .
C2 B11 B10 107.5(3) . .
B7 B11 B10 108.4(3) . .
C2 B11 B6 60.3(2) . .
B7 B11 B6 108.7(3) . .
B10 B11 B6 60.3(3) . .
C2 B11 B12 106.5(3) . .
B7 B11 B12 60.1(3) . .
B10 B11 B12 59.7(3) . .
B6 B11 B12 108.0(3) . .
B10 B12 B8 108.5(4) . .
B10 B12 B7 107.6(3) . .
B8 B12 B7 60.5(3) . .
B10 B12 B9 60.4(3) . .
B8 B12 B9 60.1(3) . .
B7 B12 B9 108.3(4) . .
B10 B12 B11 59.6(3) . .
B8 B12 B11 107.7(3) . .
B7 B12 B11 59.2(3) . .
B9 B12 B11 107.7(4) . .
C14 O1 C15 114.3(5) . .
C15 O2 C19 108.6(7) . .
C37 C38 C37 57.5(17) . 2_655
C37 C38 C41 61.4(15) . 2_655
C37 C38 C41 119(2) 2_655 2_655
C37 C38 C39 118.4(16) . .
C37 C38 C39 61.0(17) 2_655 .
C41 C38 C39 178.2(17) 2_655 .
C41 C40 C39 123.1(19) . .
C41 C40 C37 60.1(19) . 2_655
C39 C40 C37 63.2(19) . 2_655
C40 C41 C38 120.3(18) . 2_655
C40 C41 C37 63.0(18) . 2_655
C38 C41 C37 57.3(16) 2_655 2_655
C40 C39 C37 60.9(14) . 2_655
C40 C39 C38 116.8(19) . .
C37 C39 C38 55.9(15) 2_655 .
C37 C37 C38 63(3) 2_655 .
C37 C37 C38 59(2) 2_655 2_655
C38 C37 C38 122.5(17) . 2_655
C37 C37 C41 124(5) 2_655 2_655
C38 C37 C41 61(2) . 2_655
C38 C37 C41 174(2) 2_655 2_655
C37 C37 C40 176(2) 2_655 2_655
C38 C37 C40 118(3) . 2_655
C38 C37 C40 119(3) 2_655 2_655
C41 C37 C40 57.0(14) 2_655 2_655
C37 C37 C39 122(4) 2_655 2_655
C38 C37 C39 174(3) . 2_655
C38 C37 C39 63(2) 2_655 2_655
C41 C37 C39 113(2) 2_655 2_655
C40 C37 C39 56.0(17) 2_655 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C20 2.297(4) .
Zr1 C2 2.385(4) .
Zr1 C30 2.495(4) .
Zr1 C35 2.499(4) .
Zr1 C31 2.508(4) .
Zr1 C28 2.511(4) .
Zr1 C27 2.511(4) .
Zr1 C36 2.512(4) .
Zr1 C33 2.512(4) .
Zr1 C29 2.512(4) .
Zr1 C32 2.513(4) .
Zr1 C34 2.513(4) .
C1 C11 1.509(5) .
C1 C2 1.684(5) .
C1 B6 1.717(6) .
C1 B3 1.721(6) .
C1 B4 1.725(6) .
C1 B5 1.725(6) .
C2 B7 1.721(6) .
C2 B11 1.721(6) .
C2 B3 1.740(6) .
C2 B6 1.754(6) .
C11 C20 1.345(5) .
C11 C12 1.499(5) .
C12 C13 1.523(7) .
C13 C14 1.505(7) .
C14 O1 1.460(8) .
C15 O2 1.338(9) .
C15 O1 1.491(9) .
C15 C16 1.518(11) .
C16 C17 1.432(12) .
C17 C18 1.495(13) .
C18 C19 1.475(13) .
C19 O2 1.385(11) .
C20 C21 1.496(5) .
C21 C26 1.386(6) .
C21 C22 1.389(6) .
C22 C23 1.365(6) .
C23 C24 1.355(7) .
C24 C25 1.357(7) .
C25 C26 1.369(6) .
C27 C28 1.386(6) .
C27 C31 1.394(6) .
C28 C29 1.386(7) .
C29 C30 1.397(6) .
C30 C31 1.406(6) .
C32 C33 1.385(6) .
C32 C36 1.402(6) .
C33 C34 1.373(6) .
C34 C35 1.394(6) .
C35 C36 1.409(6) .
B3 B7 1.769(7) .
B3 B8 1.771(6) .
B3 B4 1.780(6) .
B4 B9 1.761(7) .
B4 B8 1.773(8) .
B4 B5 1.774(7) .
B5 B6 1.763(6) .
B5 B9 1.768(7) .
B5 B10 1.777(7) .
B6 B11 1.770(7) .
B6 B10 1.778(7) .
B7 B11 1.761(7) .
B7 B12 1.779(7) .
B7 B8 1.788(7) .
B8 B12 1.770(8) .
B8 B9 1.782(7) .
B9 B12 1.787(8) .
B9 B10 1.791(7) .
B10 B11 1.769(7) .
B10 B12 1.770(8) .
B11 B12 1.788(7) .
C38 C37 1.35(4) .
C38 C37 1.40(3) 2_655
C38 C41 1.41(3) 2_655
C38 C39 1.51(3) .
C40 C41 1.36(3) .
C40 C39 1.38(2) .
C40 C37 1.45(2) 2_655
C41 C38 1.41(3) 2_655
C41 C37 1.41(4) 2_655
C39 C37 1.48(4) 2_655
C37 C37 1.33(4) 2_655
C37 C38 1.40(3) 2_655
C37 C41 1.41(4) 2_655
C37 C40 1.45(2) 2_655
C37 C39 1.48(4) 2_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 245.7 48.8
