#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:43:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/84/4348437.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_4348437
loop_
_publ_author_name
'Liu, Dongmei'
'Qiu, Zaozao'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, structure, and alkyne insertion of a mixed-sandwich
 zirconacarborane alkyl
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              467
_journal_paper_doi               10.1039/C4QI00244J
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C26.5 H54 B9 N Si2 Zr'
_chemical_formula_weight         631.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.432(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9093(10)
_cell_length_b                   9.5378(9)
_cell_length_c                   34.342(3)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.22
_cell_volume                     3570.1(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6279
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0494
_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)+(0.0761P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                4060
_reflns_number_total             6279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00244j2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C26.50 H54 B9 N Si2 Zr'
_cod_database_code               4348437
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 0.30621(4) 0.45899(4) 0.853245(12) 0.03037(16) Uani 1 1 d .
N1 N 0.3558(3) 0.2451(4) 0.81972(11) 0.0398(9) Uani 1 1 d .
Si1 Si 0.65130(12) 0.62415(17) 0.85963(4) 0.0499(4) Uani 1 1 d .
Si2 Si 0.25630(14) 0.52101(19) 0.96710(4) 0.0586(4) Uani 1 1 d .
C1 C 0.2270(4) 0.4882(5) 0.78075(13) 0.0366(11) Uani 1 1 d .
C2 C 0.1187(4) 0.5241(5) 0.80796(14) 0.0418(12) Uani 1 1 d .
H2 H 0.0560 0.4393 0.8158 0.050 Uiso 1 1 calc R
C11 C 0.2350(5) 0.3434(5) 0.76271(14) 0.0489(13) Uani 1 1 d .
H11A H 0.1614 0.3273 0.7465 0.059 Uiso 1 1 calc R
H11B H 0.3041 0.3419 0.7458 0.059 Uiso 1 1 calc R
C12 C 0.2494(5) 0.2247(5) 0.79137(14) 0.0466(13) Uani 1 1 d .
H12A H 0.1749 0.2161 0.8056 0.056 Uiso 1 1 calc R
H12B H 0.2605 0.1379 0.7772 0.056 Uiso 1 1 calc R
C13 C 0.4716(5) 0.2433(5) 0.79814(16) 0.0589(15) Uani 1 1 d .
H13A H 0.4812 0.1533 0.7861 0.088 Uiso 1 1 calc R
H13B H 0.5401 0.2606 0.8160 0.088 Uiso 1 1 calc R
H13C H 0.4682 0.3147 0.7784 0.088 Uiso 1 1 calc R
C14 C 0.3609(5) 0.1203(5) 0.84562(16) 0.0561(14) Uani 1 1 d .
H14A H 0.3807 0.0388 0.8307 0.084 Uiso 1 1 calc R
H14B H 0.2826 0.1072 0.8569 0.084 Uiso 1 1 calc R
H14C H 0.4226 0.1342 0.8660 0.084 Uiso 1 1 calc R
C21 C 0.4135(4) 0.3633(5) 0.91431(13) 0.0403(11) Uani 1 1 d .
H21A H 0.3973 0.2720 0.9261 0.048 Uiso 1 1 calc R
C22 C 0.5056(4) 0.3907(5) 0.88871(13) 0.0377(11) Uani 1 1 d .
H22A H 0.5628 0.3202 0.8794 0.045 Uiso 1 1 calc R
C23 C 0.5150(4) 0.5364(5) 0.88167(13) 0.0380(11) Uani 1 1 d .
C24 C 0.4248(4) 0.5979(5) 0.90515(12) 0.0370(11) Uani 1 1 d .
H24A H 0.4157 0.6990 0.9092 0.044 Uiso 1 1 calc R
C25 C 0.3608(4) 0.4937(5) 0.92554(13) 0.0392(11) Uani 1 1 d .
C26 C 0.7696(5) 0.6438(7) 0.90045(18) 0.080(2) Uani 1 1 d .
H26A H 0.8412 0.6886 0.8909 0.120 Uiso 1 1 calc R
H26B H 0.7914 0.5530 0.9106 0.120 Uiso 1 1 calc R
H26C H 0.7369 0.7000 0.9208 0.120 Uiso 1 1 calc R
C27 C 0.6188(5) 0.8021(6) 0.83979(18) 0.0709(18) Uani 1 1 d .
H27A H 0.6919 0.8400 0.8293 0.106 Uiso 1 1 calc R
H27B H 0.5923 0.8620 0.8603 0.106 Uiso 1 1 calc R
H27C H 0.5554 0.7964 0.8196 0.106 Uiso 1 1 calc R
C28 C 0.7130(5) 0.5114(7) 0.8213(2) 0.086(2) Uani 1 1 d .
H28A H 0.7821 0.5567 0.8103 0.129 Uiso 1 1 calc R
H28B H 0.6505 0.4956 0.8013 0.129 Uiso 1 1 calc R
H28C H 0.7384 0.4232 0.8325 0.129 Uiso 1 1 calc R
C29 C 0.1238(6) 0.6323(11) 0.9534(2) 0.135(4) Uani 1 1 d .
H29A H 0.0757 0.5879 0.9328 0.202 Uiso 1 1 calc R
H29B H 0.1521 0.7217 0.9446 0.202 Uiso 1 1 calc R
H29C H 0.0743 0.6453 0.9756 0.202 Uiso 1 1 calc R
C30 C 0.3498(5) 0.6072(7) 1.00686(17) 0.0754(18) Uani 1 1 d .
H30A H 0.2999 0.6231 1.0288 0.113 Uiso 1 1 calc R
H30B H 0.3803 0.6952 0.9977 0.113 Uiso 1 1 calc R
H30C H 0.4176 0.5478 1.0146 0.113 Uiso 1 1 calc R
C31 C 0.2079(7) 0.3447(8) 0.98447(19) 0.112(3) Uani 1 1 d .
H31A H 0.1588 0.2992 0.9643 0.169 Uiso 1 1 calc R
H31B H 0.1608 0.3554 1.0073 0.169 Uiso 1 1 calc R
H31C H 0.2793 0.2889 0.9907 0.169 Uiso 1 1 calc R
C32 C 0.1544(4) 0.3386(5) 0.87624(13) 0.0415(12) Uani 1 1 d .
C33 C 0.0703(5) 0.2594(5) 0.88539(14) 0.0461(12) Uani 1 1 d .
C34 C -0.0275(6) 0.1591(6) 0.89445(19) 0.0691(17) Uani 1 1 d .
C35 C -0.0936(8) 0.1153(10) 0.8563(3) 0.143(4) Uani 1 1 d .
H35A H -0.1318 0.1958 0.8442 0.215 Uiso 1 1 calc R
H35B H -0.1551 0.0467 0.8616 0.215 Uiso 1 1 calc R
H35C H -0.0355 0.0758 0.8392 0.215 Uiso 1 1 calc R
C36 C 0.0279(9) 0.0268(8) 0.9133(3) 0.148(4) Uani 1 1 d .
H36A H 0.0698 0.0511 0.9376 0.221 Uiso 1 1 calc R
H36B H 0.0850 -0.0145 0.8962 0.221 Uiso 1 1 calc R
H36C H -0.0363 -0.0390 0.9181 0.221 Uiso 1 1 calc R
C37 C -0.1137(8) 0.2311(9) 0.9210(3) 0.167(5) Uani 1 1 d .
H37A H -0.0697 0.2588 0.9445 0.250 Uiso 1 1 calc R
H37B H -0.1786 0.1679 0.9272 0.250 Uiso 1 1 calc R
H37C H -0.1478 0.3125 0.9082 0.250 Uiso 1 1 calc R
C38 C 0.4765(14) 1.0032(17) 1.0137(4) 0.106(5) Uani 0.50 1 d PDU
C39 C 0.3854(13) 0.9967(12) 0.9842(5) 0.179(5) Uani 1 1 d DU
C40 C 0.426(2) 0.9750(19) 0.9475(6) 0.138(7) Uani 0.50 1 d PDU
C41 C 0.3553(17) 1.010(2) 1.0226(6) 0.145(8) Uani 0.50 1 d PDU
C42 C 0.4397(18) 1.0218(14) 1.0536(4) 0.202(6) Uani 1 1 d DU
B3 B 0.1538(5) 0.6516(5) 0.83918(16) 0.0391(13) Uani 1 1 d .
H3 H 0.1160 0.6598 0.8683 0.047 Uiso 1 1 calc R
B4 B 0.3012(5) 0.7101(5) 0.82838(17) 0.0393(13) Uani 1 1 d .
H4 H 0.3649 0.7639 0.8491 0.047 Uiso 1 1 calc R
B5 B 0.3469(5) 0.5939(5) 0.79125(15) 0.0342(12) Uani 1 1 d .
H5 H 0.4426 0.5631 0.7871 0.041 Uiso 1 1 calc R
B6 B 0.0999(5) 0.5769(6) 0.76006(18) 0.0508(16) Uani 1 1 d .
H6 H 0.0338 0.5342 0.7380 0.061 Uiso 1 1 calc R
B7 B 0.0536(5) 0.6838(7) 0.79858(18) 0.0525(16) Uani 1 1 d .
H7 H -0.0435 0.7104 0.8019 0.063 Uiso 1 1 calc R
B8 B 0.1716(5) 0.8043(6) 0.81001(18) 0.0477(15) Uani 1 1 d .
H8 H 0.1517 0.9108 0.8203 0.057 Uiso 1 1 calc R
B9 B 0.2948(5) 0.7664(6) 0.77912(17) 0.0428(14) Uani 1 1 d .
H9 H 0.3569 0.8482 0.7689 0.051 Uiso 1 1 calc R
B10 B 0.2504(5) 0.6241(6) 0.74896(16) 0.0432(14) Uani 1 1 d .
H10 H 0.2838 0.6116 0.7194 0.052 Uiso 1 1 calc R
B11 B 0.1409(5) 0.7531(6) 0.76054(18) 0.0507(16) Uani 1 1 d .
H11 H 0.1023 0.8267 0.7386 0.061 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
C32 Zr1 N1 85.24(15) . .
C32 Zr1 B3 87.05(17) . .
N1 Zr1 B3 133.34(16) . .
C32 Zr1 C21 80.91(16) . .
N1 Zr1 C21 89.15(14) . .
B3 Zr1 C21 134.68(17) . .
C32 Zr1 C24 113.09(16) . .
N1 Zr1 C24 131.25(14) . .
B3 Zr1 C24 93.84(17) . .
C21 Zr1 C24 53.15(16) . .
C32 Zr1 C22 109.79(16) . .
N1 Zr1 C22 78.86(14) . .
B3 Zr1 C22 145.98(17) . .
C21 Zr1 C22 31.81(14) . .
C24 Zr1 C22 52.64(15) . .
C32 Zr1 B4 127.54(17) . .
N1 Zr1 B4 129.62(16) . .
B3 Zr1 B4 40.66(17) . .
C21 Zr1 B4 128.41(17) . .
C24 Zr1 B4 75.32(17) . .
C22 Zr1 B4 114.19(17) . .
C32 Zr1 B5 136.79(16) . .
N1 Zr1 B5 88.72(15) . .
B3 Zr1 B5 66.82(17) . .
C21 Zr1 B5 141.81(16) . .
C24 Zr1 B5 102.86(16) . .
C22 Zr1 B5 110.86(16) . .
B4 Zr1 B5 40.91(17) . .
C32 Zr1 C23 133.69(15) . .
N1 Zr1 C23 102.26(14) . .
B3 Zr1 C23 115.81(17) . .
C21 Zr1 C23 53.99(15) . .
C24 Zr1 C23 32.57(14) . .
C22 Zr1 C23 32.33(14) . .
B4 Zr1 C23 82.08(17) . .
B5 Zr1 C23 89.39(15) . .
C32 Zr1 C25 82.28(16) . .
N1 Zr1 C25 121.73(14) . .
B3 Zr1 C25 102.57(17) . .
C21 Zr1 C25 32.71(14) . .
C24 Zr1 C25 32.39(14) . .
C22 Zr1 C25 53.48(15) . .
B4 Zr1 C25 101.87(17) . .
B5 Zr1 C25 135.06(16) . .
C23 Zr1 C25 54.67(15) . .
C32 Zr1 C2 75.67(16) . .
N1 Zr1 C2 95.95(14) . .
B3 Zr1 C2 37.82(16) . .
C21 Zr1 C2 155.50(15) . .
C24 Zr1 C2 131.58(15) . .
C22 Zr1 C2 171.89(15) . .
B4 Zr1 C2 64.37(16) . .
B5 Zr1 C2 62.47(16) . .
C23 Zr1 C2 146.10(15) . .
C25 Zr1 C2 134.32(16) . .
C32 Zr1 C1 100.07(15) . .
N1 Zr1 C1 73.03(13) . .
B3 Zr1 C1 63.22(16) . .
C21 Zr1 C1 161.93(15) . .
C24 Zr1 C1 138.82(14) . .
C22 Zr1 C1 136.70(15) . .
B4 Zr1 C1 65.05(16) . .
B5 Zr1 C1 37.94(14) . .
C23 Zr1 C1 125.98(14) . .
C25 Zr1 C1 165.24(15) . .
C2 Zr1 C1 35.20(15) . .
C14 N1 C13 106.1(4) . .
C14 N1 C12 107.1(4) . .
C13 N1 C12 109.0(4) . .
C14 N1 Zr1 113.3(3) . .
C13 N1 Zr1 117.3(3) . .
C12 N1 Zr1 103.7(3) . .
C28 Si1 C27 109.9(3) . .
C28 Si1 C26 109.3(3) . .
C27 Si1 C26 107.3(3) . .
C28 Si1 C23 110.1(3) . .
C27 Si1 C23 114.2(2) . .
C26 Si1 C23 105.9(2) . .
C29 Si2 C30 109.5(4) . .
C29 Si2 C31 111.8(4) . .
C30 Si2 C31 108.5(3) . .
C29 Si2 C25 112.4(3) . .
C30 Si2 C25 106.7(2) . .
C31 Si2 C25 107.8(3) . .
C11 C1 C2 119.9(4) . .
C11 C1 B5 125.2(4) . .
C2 C1 B5 109.9(4) . .
C11 C1 B10 114.4(4) . .
C2 C1 B10 110.4(4) . .
B5 C1 B10 63.2(3) . .
C11 C1 B6 109.4(4) . .
C2 C1 B6 62.2(3) . .
B5 C1 B6 113.2(4) . .
B10 C1 B6 61.0(3) . .
C11 C1 Zr1 105.6(3) . .
C2 C1 Zr1 71.6(2) . .
B5 C1 Zr1 68.7(2) . .
B10 C1 Zr1 129.2(3) . .
B6 C1 Zr1 131.5(3) . .
C1 C2 B3 112.6(4) . .
C1 C2 B7 113.5(4) . .
B3 C2 B7 63.2(3) . .
C1 C2 B6 63.8(3) . .
B3 C2 B6 114.7(4) . .
B7 C2 B6 61.8(3) . .
C1 C2 Zr1 73.2(2) . .
B3 C2 Zr1 68.4(2) . .
B7 C2 Zr1 129.7(3) . .
B6 C2 Zr1 134.5(3) . .
C12 C11 C1 115.1(4) . .
N1 C12 C11 112.6(4) . .
C22 C21 C25 108.5(4) . .
C22 C21 Zr1 74.2(2) . .
C25 C21 Zr1 74.5(2) . .
C21 C22 C23 110.7(4) . .
C21 C22 Zr1 73.9(2) . .
C23 C22 Zr1 74.5(2) . .
C22 C23 C24 104.5(4) . .
C22 C23 Si1 124.6(3) . .
C24 C23 Si1 128.1(4) . .
C22 C23 Zr1 73.2(2) . .
C24 C23 Zr1 73.1(2) . .
Si1 C23 Zr1 132.8(2) . .
C25 C24 C23 111.0(4) . .
C25 C24 Zr1 74.5(2) . .
C23 C24 Zr1 74.4(2) . .
C24 C25 C21 105.3(4) . .
C24 C25 Si2 127.2(4) . .
C21 C25 Si2 126.1(4) . .
C24 C25 Zr1 73.1(2) . .
C21 C25 Zr1 72.8(2) . .
Si2 C25 Zr1 129.2(2) . .
C33 C32 Zr1 172.1(4) . .
C32 C33 C34 176.5(6) . .
C33 C34 C37 107.9(5) . .
C33 C34 C35 108.4(6) . .
C37 C34 C35 111.1(7) . .
C33 C34 C36 110.3(6) . .
C37 C34 C36 111.5(7) . .
C35 C34 C36 107.6(7) . .
C38 C38 C41 133(2) 3_677 .
C38 C38 C39 73.7(16) 3_677 .
C41 C38 C39 59.9(8) . .
C38 C38 C42 167(2) 3_677 .
C41 C38 C42 58.5(7) . .
C39 C38 C42 118.3(12) . .
C38 C38 C39 62.3(12) 3_677 3_677
C41 C38 C39 164.1(13) . 3_677
C39 C38 C39 135.9(12) . 3_677
C42 C38 C39 105.7(14) . 3_677
C38 C38 C40 112.4(18) 3_677 3_677
C41 C38 C40 113.7(10) . 3_677
C39 C38 C40 172.5(13) . 3_677
C42 C38 C40 55.3(10) . 3_677
C39 C38 C40 50.4(8) 3_677 3_677
C40 C39 C41 174.0(17) . .
C40 C39 C38 115.5(16) . .
C41 C39 C38 59.4(12) . .
C40 C39 C38 71.7(14) . 3_677
C41 C39 C38 103.4(15) . 3_677
C38 C39 C38 44.1(12) . 3_677
C39 C40 C42 112.3(17) . 3_677
C39 C40 C38 58.0(11) . 3_677
C42 C40 C38 54.4(9) 3_677 3_677
C38 C41 C39 60.7(8) . .
C38 C41 C42 63.8(9) . .
C39 C41 C42 124.5(15) . .
C41 C42 C38 57.7(12) . .
C41 C42 C40 127.9(13) . 3_677
C38 C42 C40 70.3(13) . 3_677
C2 B3 B4 106.6(4) . .
C2 B3 B7 59.8(3) . .
B4 B3 B7 108.7(4) . .
C2 B3 B8 105.3(4) . .
B4 B3 B8 60.0(3) . .
B7 B3 B8 59.4(3) . .
C2 B3 Zr1 73.8(2) . .
B4 B3 Zr1 70.6(2) . .
B7 B3 Zr1 131.5(4) . .
B8 B3 Zr1 128.2(3) . .
B3 B4 B8 60.8(3) . .
B3 B4 B9 107.4(4) . .
B8 B4 B9 60.5(3) . .
B3 B4 B5 103.9(4) . .
B8 B4 B5 107.8(4) . .
B9 B4 B5 60.3(3) . .
B3 B4 Zr1 68.7(2) . .
B8 B4 Zr1 127.2(3) . .
B9 B4 Zr1 127.2(3) . .
B5 B4 Zr1 69.6(2) . .
C1 B5 B4 106.8(4) . .
C1 B5 B10 59.6(3) . .
B4 B5 B10 108.1(4) . .
C1 B5 B9 105.4(4) . .
B4 B5 B9 59.7(3) . .
B10 B5 B9 59.3(3) . .
C1 B5 Zr1 73.4(2) . .
B4 B5 Zr1 69.5(2) . .
B10 B5 Zr1 130.3(3) . .
B9 B5 Zr1 126.7(3) . .
C2 B6 B11 104.7(4) . .
C2 B6 C1 53.9(3) . .
B11 B6 C1 105.3(4) . .
C2 B6 B10 102.0(4) . .
B11 B6 B10 60.8(3) . .
C1 B6 B10 58.7(3) . .
C2 B6 B7 58.6(3) . .
B11 B6 B7 61.0(4) . .
C1 B6 B7 102.8(4) . .
B10 B6 B7 108.3(4) . .
C2 B7 B8 104.3(4) . .
C2 B7 B6 59.6(3) . .
B8 B7 B6 108.4(4) . .
C2 B7 B3 57.0(3) . .
B8 B7 B3 60.9(3) . .
B6 B7 B3 107.8(4) . .
C2 B7 B11 103.9(4) . .
B8 B7 B11 60.7(3) . .
B6 B7 B11 58.9(3) . .
B3 B7 B11 108.2(4) . .
B7 B8 B4 108.3(4) . .
B7 B8 B3 59.7(3) . .
B4 B8 B3 59.2(3) . .
B7 B8 B9 107.3(4) . .
B4 B8 B9 59.9(3) . .
B3 B8 B9 105.7(4) . .
B7 B8 B11 60.2(3) . .
B4 B8 B11 108.4(4) . .
B3 B8 B11 106.9(4) . .
B9 B8 B11 59.6(3) . .
B10 B9 B4 109.0(4) . .
B10 B9 B11 60.1(3) . .
B4 B9 B11 108.6(4) . .
B10 B9 B5 60.3(3) . .
B4 B9 B5 59.9(3) . .
B11 B9 B5 107.8(4) . .
B10 B9 B8 108.1(4) . .
B4 B9 B8 59.6(3) . .
B11 B9 B8 60.2(3) . .
B5 B9 B8 106.8(4) . .
C1 B10 B6 60.3(3) . .
C1 B10 B9 104.6(4) . .
B6 B10 B9 107.8(4) . .
C1 B10 B11 105.1(4) . .
B6 B10 B11 59.0(3) . .
B9 B10 B11 60.3(3) . .
C1 B10 B5 57.3(3) . .
B6 B10 B5 107.8(4) . .
B9 B10 B5 60.5(3) . .
B11 B10 B5 108.1(4) . .
B6 B11 B10 60.2(3) . .
B6 B11 B9 108.1(4) . .
B10 B11 B9 59.6(3) . .
B6 B11 B7 60.1(3) . .
B10 B11 B7 107.1(4) . .
B9 B11 B7 106.9(4) . .
B6 B11 B8 108.1(4) . .
B10 B11 B8 107.6(4) . .
B9 B11 B8 60.2(3) . .
B7 B11 B8 59.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C32 2.190(5) .
Zr1 N1 2.415(4) .
Zr1 B3 2.511(5) .
Zr1 C21 2.529(4) .
Zr1 C24 2.532(4) .
Zr1 C22 2.532(4) .
Zr1 B4 2.542(5) .
Zr1 B5 2.543(5) .
Zr1 C23 2.549(4) .
Zr1 C25 2.550(4) .
Zr1 C2 2.592(4) .
Zr1 C1 2.616(4) .
N1 C14 1.486(6) .
N1 C13 1.492(6) .
N1 C12 1.496(6) .
Si1 C28 1.848(6) .
Si1 C27 1.858(6) .
Si1 C26 1.874(5) .
Si1 C23 1.892(5) .
Si2 C29 1.839(7) .
Si2 C30 1.861(6) .
Si2 C31 1.868(7) .
Si2 C25 1.882(5) .
C1 C11 1.518(6) .
C1 C2 1.575(7) .
C1 B5 1.678(6) .
C1 B10 1.721(7) .
C1 B6 1.749(7) .
C2 B3 1.656(7) .
C2 B7 1.705(7) .
C2 B6 1.724(7) .
C11 C12 1.504(7) .
C21 C22 1.387(6) .
C21 C25 1.430(6) .
C22 C23 1.415(6) .
C23 C24 1.425(6) .
C24 C25 1.417(6) .
C32 C33 1.239(6) .
C33 C34 1.477(7) .
C34 C37 1.502(9) .
C34 C35 1.525(9) .
C34 C36 1.531(9) .
C38 C38 1.09(3) 3_677
C38 C41 1.37(3) .
C38 C39 1.389(10) .
C38 C42 1.455(9) .
C38 C39 1.51(2) 3_677
C38 C40 1.69(3) 3_677
C39 C40 1.368(10) .
C39 C41 1.377(10) .
C39 C38 1.51(2) 3_677
C40 C42 1.47(2) 3_677
C40 C38 1.69(3) 3_677
C41 C42 1.382(10) .
C42 C40 1.47(2) 3_677
B3 B4 1.756(7) .
B3 B7 1.762(8) .
B3 B8 1.783(8) .
B4 B8 1.769(8) .
B4 B9 1.774(8) .
B4 B5 1.777(8) .
B5 B10 1.781(7) .
B5 B9 1.784(7) .
B6 B11 1.739(8) .
B6 B10 1.760(8) .
B6 B7 1.761(9) .
B7 B8 1.757(8) .
B7 B11 1.777(8) .
B8 B9 1.785(8) .
B8 B11 1.786(9) .
B9 B10 1.762(8) .
B9 B11 1.775(8) .
B10 B11 1.772(8) .
