#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:43:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/84/4348431.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_4348431
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            'C38 H56 B9 N Si2 Zr'
_chemical_formula_weight         771.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2014-12-26 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.666(3)
_cell_angle_beta                 91.912(3)
_cell_angle_gamma                114.031(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1753(19)
_cell_length_b                   11.110(2)
_cell_length_c                   22.337(4)
_cell_measurement_reflns_used    4660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.29
_cell_volume                     2302.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11595
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.8863
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0748
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2421
_reflns_number_gt                6115
_reflns_number_total             7965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00244j2.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      P-1
_cod_database_code               4348431
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 0.62008(4) 0.66812(4) 0.709230(19) 0.0337(2) Uani 1 1 d .
Si1 Si 0.71336(19) 0.43535(17) 0.58009(8) 0.0548(4) Uani 1 1 d .
Si2 Si 0.3331(3) 0.33584(18) 0.77496(11) 0.0782(7) Uani 1 1 d .
N1 N 0.8533(4) 0.8207(4) 0.68913(18) 0.0398(10) Uani 1 1 d .
B3 B 0.5000(6) 0.7374(6) 0.6206(3) 0.0425(13) Uani 1 1 d .
B4 B 0.3713(6) 0.6297(6) 0.6647(3) 0.0451(14) Uani 1 1 d .
H4 H 0.3203 0.5227 0.6545 0.054 Uiso 1 1 calc R
B5 B 0.4132(6) 0.7084(6) 0.7366(3) 0.0396(12) Uani 1 1 d .
H5 H 0.3942 0.6541 0.7781 0.048 Uiso 1 1 calc R
B6 B 0.4979(8) 0.9592(7) 0.6871(3) 0.0536(16) Uani 1 1 d .
H6 H 0.5399 1.0670 0.6945 0.064 Uiso 1 1 calc R
B7 B 0.4657(8) 0.8830(7) 0.6145(3) 0.0534(16) Uani 1 1 d .
H7 H 0.4861 0.9406 0.5740 0.064 Uiso 1 1 calc R
B8 B 0.3204(7) 0.7288(8) 0.6172(3) 0.0541(16) Uani 1 1 d .
H8 H 0.2451 0.6863 0.5781 0.065 Uiso 1 1 calc R
B9 B 0.2641(7) 0.7091(7) 0.6923(3) 0.0544(16) Uani 1 1 d .
H9 H 0.1513 0.6526 0.7030 0.065 Uiso 1 1 calc R
B10 B 0.3762(7) 0.8522(7) 0.7354(3) 0.0479(15) Uani 1 1 d .
H10 H 0.3383 0.8885 0.7747 0.058 Uiso 1 1 calc R
B11 B 0.3218(8) 0.8669(8) 0.6614(3) 0.0599(18) Uani 1 1 d .
H11 H 0.2469 0.9134 0.6517 0.072 Uiso 1 1 calc R
C1 C 0.5964(5) 0.8714(5) 0.6619(2) 0.0395(11) Uani 1 1 d .
C2 C 0.5466(5) 0.8556(5) 0.7285(2) 0.0409(11) Uani 1 1 d .
C11 C 0.7475(6) 0.9665(6) 0.6480(3) 0.0499(13) Uani 1 1 d .
H11A H 0.7654 0.9495 0.6069 0.060 Uiso 1 1 calc R
H11B H 0.7540 1.0560 0.6515 0.060 Uiso 1 1 calc R
C12 C 0.8611(6) 0.9552(5) 0.6887(3) 0.0499(13) Uani 1 1 d .
H12A H 0.9551 1.0139 0.6760 0.060 Uiso 1 1 calc R
H12B H 0.8510 0.9835 0.7291 0.060 Uiso 1 1 calc R
C13 C 0.9083(6) 0.7929(6) 0.6316(2) 0.0498(13) Uani 1 1 d .
H13A H 1.0033 0.8591 0.6267 0.075 Uiso 1 1 calc R
H13B H 0.8453 0.7937 0.5988 0.075 Uiso 1 1 calc R
H13C H 0.9115 0.7077 0.6323 0.075 Uiso 1 1 calc R
C14 C 0.9530(5) 0.8205(7) 0.7398(2) 0.0513(14) Uani 1 1 d .
H14A H 1.0413 0.9001 0.7399 0.062 Uiso 1 1 calc R
H14B H 0.9776 0.7454 0.7343 0.062 Uiso 1 1 calc R
C15 C 0.8842(5) 0.8137(6) 0.7986(2) 0.0501(14) Uani 1 1 d .
C16 C 0.7403(5) 0.7531(6) 0.8016(2) 0.0422(12) Uani 1 1 d .
C21 C 0.7367(7) 0.5043(6) 0.7101(3) 0.0522(14) Uani 1 1 d .
H21A H 0.8406 0.5281 0.7148 0.063 Uiso 1 1 calc R
C22 C 0.6425(8) 0.4766(6) 0.7573(3) 0.0591(16) Uani 1 1 d .
H22A H 0.6696 0.4744 0.7997 0.071 Uiso 1 1 calc R
C23 C 0.4994(7) 0.4303(5) 0.7326(3) 0.0547(15) Uani 1 1 d .
C24 C 0.5116(6) 0.4302(5) 0.6702(3) 0.0480(13) Uani 1 1 d .
H24A H 0.4295 0.3929 0.6410 0.058 Uiso 1 1 calc R
C25 C 0.6571(6) 0.4753(5) 0.6551(2) 0.0444(12) Uani 1 1 d .
C26 C 0.3148(14) 0.1660(10) 0.7701(6) 0.142(5) Uani 1 1 d .
H26A H 0.2318 0.1112 0.7908 0.212 Uiso 1 1 calc R
H26B H 0.3994 0.1611 0.7882 0.212 Uiso 1 1 calc R
H26C H 0.3037 0.1359 0.7287 0.212 Uiso 1 1 calc R
C27 C 0.1657(10) 0.3300(12) 0.7387(5) 0.126(4) Uani 1 1 d .
H27A H 0.0859 0.2810 0.7624 0.190 Uiso 1 1 calc R
H27B H 0.1517 0.2878 0.6995 0.190 Uiso 1 1 calc R
H27C H 0.1722 0.4182 0.7353 0.190 Uiso 1 1 calc R
C28 C 0.3487(10) 0.4080(11) 0.8518(4) 0.115(4) Uani 1 1 d .
H28A H 0.2633 0.3582 0.8723 0.173 Uiso 1 1 calc R
H28B H 0.3598 0.4978 0.8499 0.173 Uiso 1 1 calc R
H28C H 0.4310 0.4054 0.8730 0.173 Uiso 1 1 calc R
C29 C 0.8990(10) 0.4410(12) 0.5880(5) 0.120(4) Uani 1 1 d .
H29A H 0.9267 0.4199 0.5497 0.179 Uiso 1 1 calc R
H29B H 0.9005 0.3780 0.6162 0.179 Uiso 1 1 calc R
H29C H 0.9651 0.5278 0.6019 0.179 Uiso 1 1 calc R
C30 C 0.7096(11) 0.5421(8) 0.5185(3) 0.093(3) Uani 1 1 d .
H30A H 0.7398 0.5135 0.4825 0.139 Uiso 1 1 calc R
H30B H 0.7737 0.6318 0.5291 0.139 Uiso 1 1 calc R
H30C H 0.6135 0.5362 0.5118 0.139 Uiso 1 1 calc R
C31 C 0.5803(11) 0.2661(8) 0.5590(4) 0.102(3) Uani 1 1 d .
H31A H 0.6025 0.2384 0.5209 0.152 Uiso 1 1 calc R
H31B H 0.4855 0.2649 0.5561 0.152 Uiso 1 1 calc R
H31C H 0.5840 0.2071 0.5889 0.152 Uiso 1 1 calc R
C41 C 0.9904(6) 0.8774(9) 0.8493(3) 0.079(2) Uani 1 1 d .
C42 C 1.1043(8) 0.8473(13) 0.8589(4) 0.120(4) Uani 1 1 d .
H42A H 1.1146 0.7834 0.8341 0.144 Uiso 1 1 calc R
C43 C 1.2078(11) 0.910(2) 0.9053(6) 0.179(8) Uani 1 1 d .
H43A H 1.2864 0.8882 0.9109 0.214 Uiso 1 1 calc R
C44 C 1.1937(16) 0.9980(18) 0.9404(5) 0.167(8) Uani 1 1 d .
H44A H 1.2604 1.0360 0.9724 0.201 Uiso 1 1 calc R
C45 C 1.0795(13) 1.0382(16) 0.9314(4) 0.161(7) Uani 1 1 d .
H45A H 1.0721 1.1041 0.9559 0.194 Uiso 1 1 calc R
C46 C 0.9815(9) 0.9773(12) 0.8859(4) 0.112(4) Uani 1 1 d .
H46A H 0.9061 1.0027 0.8789 0.135 Uiso 1 1 calc R
C47 C 0.6764(6) 0.7317(6) 0.8622(2) 0.0496(14) Uani 1 1 d .
C48 C 0.7185(7) 0.6548(7) 0.9020(3) 0.0665(18) Uani 1 1 d .
H48A H 0.7825 0.6190 0.8905 0.080 Uiso 1 1 calc R
C49 C 0.6618(9) 0.6340(10) 0.9589(3) 0.092(3) Uani 1 1 d .
H49A H 0.6886 0.5840 0.9854 0.111 Uiso 1 1 calc R
C50 C 0.5652(9) 0.6875(10) 0.9765(3) 0.090(3) Uani 1 1 d .
H50A H 0.5277 0.6731 1.0143 0.108 Uiso 1 1 calc R
C51 C 0.5278(8) 0.7595(9) 0.9382(3) 0.080(2) Uani 1 1 d .
H51A H 0.4638 0.7950 0.9501 0.096 Uiso 1 1 calc R
C52 C 0.5813(7) 0.7834(7) 0.8810(3) 0.0589(16) Uani 1 1 d .
H52A H 0.5529 0.8342 0.8556 0.071 Uiso 1 1 calc R
C71 C 0.8892(16) 0.9009(14) 0.4573(4) 0.133(6) Uani 0.50 1 d PDU
H71A H 0.8103 0.9266 0.4520 0.200 Uiso 0.50 1 d PR
H71B H 0.9283 0.8969 0.4192 0.200 Uiso 0.50 1 d PR
H71C H 0.8555 0.8158 0.4743 0.200 Uiso 0.50 1 d PR
C72 C 1.0000 1.0000 0.5000 0.171(5) Uani 1 2 d SGDU
C73 C 0.9770(15) 1.1065(8) 0.5238(6) 0.147(6) Uani 0.50 1 d PGDU
H73A H 0.8914 1.1157 0.5127 0.176 Uiso 0.50 1 d PR
C74 C 1.079(2) 1.1986(9) 0.5634(6) 0.175(6) Uani 0.50 1 d PGDU
H74A H 1.0627 1.2714 0.5796 0.210 Uiso 0.50 1 d PR
C75 C 1.2054(19) 1.1845(17) 0.5793(5) 0.184(6) Uani 0.50 1 d PGDU
H75A H 1.2764 1.2493 0.6071 0.221 Uiso 0.50 1 d PR
C76 C 1.2291(9) 1.078(2) 0.5557(7) 0.179(6) Uani 0.50 1 d PGDU
H76A H 1.3185 1.0705 0.5676 0.215 Uiso 0.50 1 d PR
C77 C 1.1266(8) 0.9862(14) 0.5161(6) 0.158(6) Uani 0.50 1 d PGDU
H77A H 1.1469 0.9139 0.5005 0.190 Uiso 0.50 1 d PR
C81 C 1.061(2) 0.502(2) 0.8982(15) 0.208(10) Uani 0.50 1 d PDU
H81A H 1.1054 0.5343 0.9374 0.312 Uiso 0.50 1 d PR
H81B H 1.1279 0.4845 0.8738 0.312 Uiso 0.50 1 d PR
H81C H 1.0353 0.5672 0.8801 0.312 Uiso 0.50 1 d PR
C82 C 0.9235(18) 0.3762(16) 0.8866(10) 0.180(6) Uani 0.50 1 d PGDU
C83 C 0.853(2) 0.300(2) 0.9334(8) 0.187(6) Uani 0.50 1 d PGDU
H83A H 0.8907 0.3255 0.9740 0.224 Uiso 0.50 1 d PR
C84 C 0.728(2) 0.186(2) 0.9215(10) 0.190(6) Uani 0.50 1 d PGDU
H84A H 0.6795 0.1333 0.9538 0.229 Uiso 0.50 1 d PR
C85 C 0.6736(19) 0.1489(18) 0.8628(12) 0.185(6) Uani 0.50 1 d PGDU
H85A H 0.5874 0.0704 0.8545 0.222 Uiso 0.50 1 d PR
C86 C 0.744(2) 0.225(2) 0.8160(9) 0.173(6) Uani 0.50 1 d PGDU
H86A H 0.7063 0.1996 0.7754 0.208 Uiso 0.50 1 d PR
C87 C 0.869(2) 0.339(2) 0.8279(8) 0.183(5) Uani 0.50 1 d PGDU
H87A H 0.9175 0.3918 0.7956 0.219 Uiso 0.50 1 d PRU
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
C16 Zr1 N1 73.20(16) . .
C16 Zr1 B5 92.32(19) . .
N1 Zr1 B5 129.16(18) . .
C16 Zr1 C23 99.1(2) . .
N1 Zr1 C23 137.62(19) . .
B5 Zr1 C23 92.1(2) . .
C16 Zr1 C22 75.1(2) . .
N1 Zr1 C22 107.9(2) . .
B5 Zr1 C22 114.9(2) . .
C23 Zr1 C22 32.9(2) . .
C16 Zr1 C2 79.30(18) . .
N1 Zr1 C2 89.74(16) . .
B5 Zr1 C2 39.42(18) . .
C23 Zr1 C2 130.62(18) . .
C22 Zr1 C2 142.65(18) . .
C16 Zr1 C24 127.81(19) . .
N1 Zr1 C24 124.03(16) . .
B5 Zr1 C24 103.61(19) . .
C23 Zr1 C24 32.45(18) . .
C22 Zr1 C24 53.0(2) . .
C2 Zr1 C24 139.66(18) . .
C16 Zr1 C21 87.58(19) . .
N1 Zr1 C21 83.74(18) . .
B5 Zr1 C21 145.5(2) . .
C23 Zr1 C21 54.0(2) . .
C22 Zr1 C21 32.33(19) . .
C2 Zr1 C21 166.58(19) . .
C24 Zr1 C21 52.3(2) . .
C16 Zr1 B4 133.60(19) . .
N1 Zr1 B4 132.27(18) . .
B5 Zr1 B4 41.3(2) . .
C23 Zr1 B4 83.6(2) . .
C22 Zr1 B4 116.5(2) . .
C2 Zr1 B4 65.38(19) . .
C24 Zr1 B4 75.0(2) . .
C21 Zr1 B4 127.2(2) . .
C16 Zr1 B3 139.7(2) . .
N1 Zr1 B3 93.37(17) . .
B5 Zr1 B3 66.6(2) . .
C23 Zr1 B3 114.9(2) . .
C22 Zr1 B3 144.4(2) . .
C2 Zr1 B3 62.42(18) . .
C24 Zr1 B3 91.5(2) . .
C21 Zr1 B3 129.52(19) . .
B4 Zr1 B3 39.4(2) . .
C16 Zr1 C25 119.22(18) . .
N1 Zr1 C25 92.37(16) . .
B5 Zr1 C25 135.00(19) . .
C23 Zr1 C25 54.29(18) . .
C22 Zr1 C25 53.49(19) . .
C2 Zr1 C25 161.14(18) . .
C24 Zr1 C25 31.98(17) . .
C21 Zr1 C25 31.66(18) . .
B4 Zr1 C25 99.98(19) . .
B3 Zr1 C25 98.73(19) . .
C16 Zr1 C1 103.54(18) . .
N1 Zr1 C1 72.25(16) . .
B5 Zr1 C1 64.18(18) . .
C23 Zr1 C1 147.5(2) . .
C22 Zr1 C1 178.40(17) . .
C2 Zr1 C1 35.83(16) . .
C24 Zr1 C1 128.26(18) . .
C21 Zr1 C1 148.88(17) . .
B4 Zr1 C1 63.87(19) . .
B3 Zr1 C1 36.79(18) . .
C25 Zr1 C1 128.11(16) . .
C31 Si1 C30 107.4(4) . .
C31 Si1 C29 110.8(5) . .
C30 Si1 C29 108.0(5) . .
C31 Si1 C25 104.6(3) . .
C30 Si1 C25 116.1(3) . .
C29 Si1 C25 109.8(4) . .
C26 Si2 C27 104.6(6) . .
C26 Si2 C28 115.4(6) . .
C27 Si2 C28 107.6(5) . .
C26 Si2 C23 104.5(4) . .
C27 Si2 C23 113.7(4) . .
C28 Si2 C23 111.1(4) . .
C12 N1 C13 108.0(4) . .
C12 N1 C14 106.0(4) . .
C13 N1 C14 109.0(4) . .
C12 N1 Zr1 111.2(3) . .
C13 N1 Zr1 114.6(3) . .
C14 N1 Zr1 107.7(3) . .
C1 B3 B4 108.1(4) . .
C1 B3 B8 105.7(5) . .
B4 B3 B8 60.0(4) . .
C1 B3 B7 59.8(4) . .
B4 B3 B7 108.0(5) . .
B8 B3 B7 58.5(4) . .
C1 B3 Zr1 72.5(3) . .
B4 B3 Zr1 69.1(3) . .
B8 B3 Zr1 125.7(4) . .
B7 B3 Zr1 128.9(4) . .
B3 B4 B5 104.1(4) . .
B3 B4 B8 61.6(4) . .
B5 B4 B8 107.9(5) . .
B3 B4 B9 108.6(5) . .
B5 B4 B9 60.8(4) . .
B8 B4 B9 60.5(4) . .
B3 B4 Zr1 71.5(3) . .
B5 B4 Zr1 65.3(3) . .
B8 B4 Zr1 129.4(4) . .
B9 B4 Zr1 124.2(4) . .
B3 B4 H4 122.5 . .
B5 B4 H4 126.3 . .
B8 B4 H4 116.6 . .
B9 B4 H4 118.7 . .
Zr1 B4 H4 103.6 . .
C2 B5 B4 106.0(4) . .
C2 B5 B10 60.1(3) . .
B4 B5 B10 108.5(4) . .
C2 B5 B9 105.2(4) . .
B4 B5 B9 60.0(4) . .
B10 B5 B9 59.3(4) . .
C2 B5 Zr1 73.4(3) . .
B4 B5 Zr1 73.4(3) . .
B10 B5 Zr1 132.3(4) . .
B9 B5 Zr1 131.3(4) . .
C2 B5 H5 124.7 . .
B4 B5 H5 123.0 . .
B10 B5 H5 117.7 . .
B9 B5 H5 119.9 . .
Zr1 B5 H5 96.2 . .
C2 B6 B11 105.6(5) . .
C2 B6 B10 59.9(3) . .
B11 B6 B10 60.7(4) . .
C2 B6 C1 54.3(3) . .
B11 B6 C1 105.6(5) . .
B10 B6 C1 104.0(4) . .
C2 B6 B7 102.7(4) . .
B11 B6 B7 61.3(4) . .
B10 B6 B7 109.0(5) . .
C1 B6 B7 58.5(3) . .
C2 B6 H6 125.6 . .
B11 B6 H6 121.5 . .
B10 B6 H6 121.3 . .
C1 B6 H6 125.6 . .
B7 B6 H6 122.1 . .
C1 B7 B8 104.0(5) . .
C1 B7 B6 60.5(3) . .
B8 B7 B6 107.7(5) . .
C1 B7 B11 104.8(5) . .
B8 B7 B11 61.0(4) . .
B6 B7 B11 58.4(4) . .
C1 B7 B3 55.6(3) . .
B8 B7 B3 60.6(4) . .
B6 B7 B3 106.3(4) . .
B11 B7 B3 107.8(5) . .
C1 B7 H7 125.1 . .
B8 B7 H7 121.9 . .
B6 B7 H7 121.9 . .
B11 B7 H7 122.3 . .
B3 B7 H7 122.9 . .
B7 B8 B4 108.7(4) . .
B7 B8 B9 107.9(5) . .
B4 B8 B9 60.0(4) . .
B7 B8 B3 60.9(4) . .
B4 B8 B3 58.4(3) . .
B9 B8 B3 105.7(4) . .
B7 B8 B11 60.3(4) . .
B4 B8 B11 108.2(5) . .
B9 B8 B11 59.6(4) . .
B3 B8 B11 107.5(5) . .
B7 B8 H8 120.8 . .
B4 B8 H8 121.7 . .
B9 B8 H8 122.6 . .
B3 B8 H8 123.0 . .
B11 B8 H8 121.7 . .
B10 B9 B4 108.7(4) . .
B10 B9 B11 59.6(4) . .
B4 B9 B11 108.5(5) . .
B10 B9 B8 108.0(5) . .
B4 B9 B8 59.4(4) . .
B11 B9 B8 60.6(4) . .
B10 B9 B5 60.3(4) . .
B4 B9 B5 59.2(3) . .
B11 B9 B5 106.9(5) . .
B8 B9 B5 105.8(4) . .
B10 B9 H9 121.2 . .
B4 B9 H9 121.5 . .
B11 B9 H9 121.7 . .
B8 B9 H9 122.4 . .
B5 B9 H9 123.0 . .
C2 B10 B6 58.8(3) . .
C2 B10 B11 103.5(4) . .
B6 B10 B11 59.0(4) . .
C2 B10 B9 103.3(4) . .
B6 B10 B9 107.4(5) . .
B11 B10 B9 60.5(4) . .
C2 B10 B5 56.6(3) . .
B6 B10 B5 106.3(4) . .
B11 B10 B5 107.7(5) . .
B9 B10 B5 60.4(4) . .
C2 B10 H10 126.0 . .
B6 B10 H10 122.2 . .
B11 B10 H10 122.6 . .
B9 B10 H10 122.3 . .
B5 B10 H10 122.3 . .
B6 B11 B10 60.4(4) . .
B6 B11 B9 108.0(5) . .
B10 B11 B9 59.9(4) . .
B6 B11 B7 60.3(4) . .
B10 B11 B7 108.0(5) . .
B9 B11 B7 106.8(5) . .
B6 B11 B8 107.3(5) . .
B10 B11 B8 107.6(5) . .
B9 B11 B8 59.8(4) . .
B7 B11 B8 58.7(4) . .
B6 B11 H11 121.5 . .
B10 B11 H11 121.5 . .
B9 B11 H11 122.0 . .
B7 B11 H11 122.4 . .
B8 B11 H11 122.5 . .
C11 C1 C2 120.8(4) . .
C11 C1 B3 123.8(5) . .
C2 C1 B3 110.3(4) . .
C11 C1 B7 112.9(5) . .
C2 C1 B7 110.5(4) . .
B3 C1 B7 64.5(4) . .
C11 C1 B6 110.0(5) . .
C2 C1 B6 61.4(3) . .
B3 C1 B6 113.9(4) . .
B7 C1 B6 61.0(4) . .
C11 C1 Zr1 106.7(3) . .
C2 C1 Zr1 68.6(3) . .
B3 C1 Zr1 70.7(3) . .
B7 C1 Zr1 131.6(4) . .
B6 C1 Zr1 128.1(3) . .
C1 C2 B5 111.2(4) . .
C1 C2 B6 64.3(3) . .
B5 C2 B6 114.0(4) . .
C1 C2 B10 113.2(4) . .
B5 C2 B10 63.4(3) . .
B6 C2 B10 61.3(4) . .
C1 C2 Zr1 75.6(3) . .
B5 C2 Zr1 67.2(3) . .
B6 C2 Zr1 137.4(4) . .
B10 C2 Zr1 129.4(3) . .
C12 C11 C1 112.9(4) . .
C12 C11 H11A 109.0 . .
C1 C11 H11A 109.0 . .
C12 C11 H11B 109.0 . .
C1 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N1 C12 C11 112.7(4) . .
N1 C12 H12A 109.0 . .
C11 C12 H12A 109.0 . .
N1 C12 H12B 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
N1 C13 H13A 109.5 . .
N1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N1 C14 C15 110.7(4) . .
N1 C14 H14A 109.5 . .
C15 C14 H14A 109.5 . .
N1 C14 H14B 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C16 C15 C41 126.6(5) . .
C16 C15 C14 120.4(5) . .
C41 C15 C14 113.0(5) . .
C15 C16 C47 118.9(4) . .
C15 C16 Zr1 113.6(4) . .
C47 C16 Zr1 127.0(4) . .
C25 C21 C22 109.5(6) . .
C25 C21 Zr1 76.1(3) . .
C22 C21 Zr1 72.0(3) . .
C25 C21 H21A 125.0 . .
C22 C21 H21A 125.0 . .
Zr1 C21 H21A 125.0 . .
C21 C22 C23 108.6(6) . .
C21 C22 Zr1 75.7(3) . .
C23 C22 Zr1 73.5(3) . .
C21 C22 H22A 125.3 . .
C23 C22 H22A 125.3 . .
Zr1 C22 H22A 125.3 . .
C24 C23 C22 105.4(5) . .
C24 C23 Si2 127.0(5) . .
C22 C23 Si2 124.5(5) . .
C24 C23 Zr1 74.9(3) . .
C22 C23 Zr1 73.5(3) . .
Si2 C23 Zr1 131.9(3) . .
C23 C24 C25 111.3(6) . .
C23 C24 Zr1 72.6(3) . .
C25 C24 Zr1 76.6(3) . .
C23 C24 H24A 124.1 . .
C25 C24 H24A 124.1 . .
Zr1 C24 H24A 124.1 . .
C21 C25 C24 105.2(5) . .
C21 C25 Si1 127.6(4) . .
C24 C25 Si1 123.0(4) . .
C21 C25 Zr1 72.3(3) . .
C24 C25 Zr1 71.4(3) . .
Si1 C25 Zr1 138.8(3) . .
Si2 C26 H26A 109.5 . .
Si2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
Si2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Si2 C27 H27A 109.5 . .
Si2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si2 C28 H28A 109.5 . .
Si2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si1 C29 H29A 109.5 . .
Si1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si1 C30 H30A 109.5 . .
Si1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si1 C31 H31A 109.5 . .
Si1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C42 C41 C46 117.6(8) . .
C42 C41 C15 121.0(8) . .
C46 C41 C15 121.3(7) . .
C41 C42 C43 121.6(13) . .
C41 C42 H42A 119.2 . .
C43 C42 H42A 119.2 . .
C44 C43 C42 119.7(15) . .
C44 C43 H43A 120.2 . .
C42 C43 H43A 120.2 . .
C43 C44 C45 121.7(11) . .
C43 C44 H44A 119.2 . .
C45 C44 H44A 119.2 . .
C46 C45 C44 117.5(14) . .
C46 C45 H45A 121.2 . .
C44 C45 H45A 121.2 . .
C45 C46 C41 121.8(12) . .
C45 C46 H46A 119.1 . .
C41 C46 H46A 119.1 . .
C52 C47 C48 118.9(5) . .
C52 C47 C16 123.7(5) . .
C48 C47 C16 117.4(5) . .
C49 C48 C47 118.7(7) . .
C49 C48 H48A 120.6 . .
C47 C48 H48A 120.6 . .
C48 C49 C50 120.9(7) . .
C48 C49 H49A 119.6 . .
C50 C49 H49A 119.6 . .
C51 C50 C49 119.1(6) . .
C51 C50 H50A 120.4 . .
C49 C50 H50A 120.4 . .
C50 C51 C52 122.3(7) . .
C50 C51 H51A 118.8 . .
C52 C51 H51A 118.8 . .
C47 C52 C51 120.0(6) . .
C47 C52 H52A 120.0 . .
C51 C52 H52A 120.0 . .
C75 C71 C76 63.9(9) 2_776 2_776
C75 C71 C74 63.7(9) 2_776 2_776
C76 C71 C74 127.6(6) 2_776 2_776
C75 C71 C77 124(2) 2_776 2_776
C76 C71 C77 59.9(14) 2_776 2_776
C74 C71 C77 172.5(15) 2_776 2_776
C75 C71 C73 123(2) 2_776 2_776
C76 C71 C73 172.8(15) 2_776 2_776
C74 C71 C73 59.6(14) 2_776 2_776
C77 C71 C73 112.9(6) 2_776 2_776
C75 C71 C72 180(3) 2_776 .
C76 C71 C72 116(2) 2_776 .
C74 C71 C72 116(2) 2_776 .
C77 C71 C72 56.6(6) 2_776 .
C73 C71 C72 56.3(6) 2_776 .
C75 C71 H71A 72.2 2_776 .
C76 C71 H71A 8.3 2_776 .
C74 C71 H71A 135.9 2_776 .
C77 C71 H71A 51.6 2_776 .
C73 C71 H71A 164.5 2_776 .
C72 C71 H71A 108.2 . .
C75 C71 H71B 68.5 2_776 .
C76 C71 H71B 104.7 2_776 .
C74 C71 H71B 54.8 2_776 .
C77 C71 H71B 126.0 2_776 .
C73 C71 H71B 79.3 2_776 .
C72 C71 H71B 111.3 . .
H71A C71 H71B 109.5 . .
C75 C71 H71C 70.9 2_776 .
C76 C71 H71C 105.6 2_776 .
C74 C71 H71C 56.1 2_776 .
C77 C71 H71C 124.4 2_776 .
C73 C71 H71C 78.2 2_776 .
C72 C71 H71C 109.0 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C73 C72 C77 119.6 . .
C73 C72 C73 180.0(13) . 2_776
C77 C72 C73 60.4(12) . 2_776
C73 C72 C77 60.4(12) . 2_776
C77 C72 C77 180.0(15) . 2_776
C73 C72 C77 119.6 2_776 2_776
C73 C72 C71 60.0(8) . 2_776
C77 C72 C71 59.6(8) . 2_776
C73 C72 C71 120.0(13) 2_776 2_776
C77 C72 C71 120.4(13) 2_776 2_776
C73 C72 C71 120.0(8) . .
C77 C72 C71 120.4(8) . .
C73 C72 C71 60.0(13) 2_776 .
C77 C72 C71 59.6(13) 2_776 .
C71 C72 C71 179.998(3) 2_776 .
C72 C73 C74 120.3 . .
C72 C73 C77 59.9(6) . 2_776
C74 C73 C77 179.8(10) . 2_776
C72 C73 C71 63.7(5) . 2_776
C74 C73 C71 56.5(5) . 2_776
C77 C73 C71 123.7(7) 2_776 2_776
C72 C73 H73A 119.3 . .
C74 C73 H73A 120.4 . .
C77 C73 H73A 59.4 2_776 .
C71 C73 H73A 176.9 2_776 .
C71 C74 C75 56.1(5) 2_776 .
C71 C74 C73 63.9(5) 2_776 .
C75 C74 C73 120.0 . .
C71 C74 H74A 176.4 2_776 .
C75 C74 H74A 120.3 . .
C73 C74 H74A 119.7 . .
C71 C75 C74 60.2(9) 2_776 .
C71 C75 C76 59.8(9) 2_776 .
C74 C75 C76 120.0 . .
C71 C75 H75A 179.6 2_776 .
C74 C75 H75A 119.5 . .
C76 C75 H75A 120.5 . .
C71 C76 C77 63.8(5) 2_776 .
C71 C76 C75 56.2(5) 2_776 .
C77 C76 C75 120.0 . .
C71 C76 H76A 174.8 2_776 .
C77 C76 H76A 121.5 . .
C75 C76 H76A 118.5 . .
C76 C77 C72 120.2 . .
C76 C77 C73 179.8(4) . 2_776
C72 C77 C73 59.6(6) . 2_776
C76 C77 C71 56.4(5) . 2_776
C72 C77 C71 63.8(5) . 2_776
C73 C77 C71 123.4(7) 2_776 2_776
C76 C77 H77A 117.7 . .
C72 C77 H77A 122.1 . .
C73 C77 H77A 62.5 2_776 .
C71 C77 H77A 174.1 2_776 .
C82 C81 H81A 123.6 . .
C82 C81 H81B 102.0 . .
H81A C81 H81B 109.5 . .
C82 C81 H81C 102.0 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C83 C82 C87 120.0 . .
C83 C82 C81 121.3(11) . .
C87 C82 C81 118.7(11) . .
C82 C83 C84 120.0 . .
C82 C83 H83A 120.0 . .
C84 C83 H83A 120.0 . .
C85 C84 C83 120.0 . .
C85 C84 H84A 120.0 . .
C83 C84 H84A 120.0 . .
C84 C85 C86 120.0 . .
C84 C85 H85A 120.0 . .
C86 C85 H85A 120.0 . .
C87 C86 C85 120.0 . .
C87 C86 H86A 120.0 . .
C85 C86 H86A 120.0 . .
C86 C87 C82 120.0 . .
C86 C87 H87A 120.0 . .
C82 C87 H87A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C16 2.329(5) .
Zr1 N1 2.355(4) .
Zr1 B5 2.417(6) .
Zr1 C23 2.499(6) .
Zr1 C22 2.499(5) .
Zr1 C2 2.514(5) .
Zr1 C24 2.528(5) .
Zr1 C21 2.546(5) .
Zr1 B4 2.551(6) .
Zr1 B3 2.589(6) .
Zr1 C25 2.595(5) .
Zr1 C1 2.615(5) .
Si1 C31 1.850(8) .
Si1 C30 1.852(8) .
Si1 C29 1.866(9) .
Si1 C25 1.886(5) .
Si2 C26 1.819(11) .
Si2 C27 1.837(11) .
Si2 C28 1.847(9) .
Si2 C23 1.891(6) .
N1 C12 1.464(7) .
N1 C13 1.492(6) .
N1 C14 1.495(7) .
B3 C1 1.643(8) .
B3 B4 1.732(9) .
B3 B8 1.790(8) .
B3 B7 1.796(9) .
B4 B5 1.758(8) .
B4 B8 1.761(9) .
B4 B9 1.772(9) .
B4 H4 1.1000 .
B5 C2 1.666(8) .
B5 B10 1.784(9) .
B5 B9 1.786(9) .
B5 H5 1.1000 .
B6 C2 1.710(8) .
B6 B11 1.730(11) .
B6 B10 1.755(9) .
B6 C1 1.755(8) .
B6 B7 1.763(10) .
B6 H6 1.1000 .
B7 C1 1.720(8) .
B7 B8 1.753(11) .
B7 B11 1.781(10) .
B7 H7 1.1000 .
B8 B9 1.780(10) .
B8 B11 1.795(11) .
B8 H8 1.1000 .
B9 B10 1.766(10) .
B9 B11 1.776(11) .
B9 H9 1.1000 .
B10 C2 1.730(8) .
B10 B11 1.760(10) .
B10 H10 1.1000 .
B11 H11 1.1000 .
C1 C11 1.518(7) .
C1 C2 1.581(7) .
C11 C12 1.493(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.498(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.345(7) .
C15 C41 1.484(8) .
C16 C47 1.504(7) .
C21 C25 1.403(8) .
C21 C22 1.405(8) .
C21 H21A 0.9800 .
C22 C23 1.417(10) .
C22 H22A 0.9800 .
C23 C24 1.405(8) .
C24 C25 1.412(7) .
C24 H24A 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C41 C42 1.344(12) .
C41 C46 1.393(13) .
C42 C43 1.399(14) .
C42 H42A 0.9300 .
C43 C44 1.29(2) .
C43 H43A 0.9300 .
C44 C45 1.42(2) .
C44 H44A 0.9300 .
C45 C46 1.352(12) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C52 1.382(9) .
C47 C48 1.422(9) .
C48 C49 1.399(10) .
C48 H48A 0.9300 .
C49 C50 1.401(13) .
C49 H49A 0.9300 .
C50 C51 1.335(11) .
C50 H50A 0.9300 .
C51 C52 1.395(9) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
C71 C75 1.287(8) 2_776
C71 C76 1.34(3) 2_776
C71 C74 1.34(3) 2_776
C71 C77 1.44(3) 2_776
C71 C73 1.45(3) 2_776
C71 C72 1.499(8) .
C71 H71A 0.9599 .
C71 H71B 0.9599 .
C71 H71C 0.9602 .
C72 C73 1.3910 .
C72 C77 1.3952 .
C72 C73 1.3911 2_776
C72 C77 1.3952 2_776
C72 C71 1.499(8) 2_776
C73 C74 1.3900 .
C73 C77 1.40(3) 2_776
C73 C71 1.447(18) 2_776
C73 H73A 0.9430 .
C74 C71 1.345(19) 2_776
C74 C75 1.3900 .
C74 H74A 0.9552 .
C75 C71 1.287(8) 2_776
C75 C76 1.3900 .
C75 H75A 0.9723 .
C76 C71 1.338(19) 2_776
C76 C77 1.3900 .
C76 H76A 0.9773 .
C77 C73 1.40(3) 2_776
C77 C71 1.441(18) 2_776
C77 H77A 0.9654 .
C81 C82 1.531(9) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9602 .
C82 C83 1.3900 .
C82 C87 1.3900 .
C83 C84 1.3900 .
C83 H83A 0.9600 .
C84 C85 1.3900 .
C84 H84A 0.9600 .
C85 C86 1.3900 .
C85 H85A 0.9600 .
C86 C87 1.3900 .
C86 H86A 0.9599 .
C87 H87A 0.9600 .
