#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:08:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179013 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/11/4121159.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_4121159
loop_
_publ_author_name
'Santhosh Kumar Podiyanachari'
'Gerald Kehr'
'Christian Mück-Lichtenfeld'
'Constantin G. Daniliuc'
'Gerhard Erker'
_publ_section_title
;
 Remarkable Behavior of a Bifunctional Alkynylborane Zirconocene Complex
 toward Donor Ligands and Acetylenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17444
_journal_page_last               17456
_journal_paper_doi               10.1021/ja408385h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C46 H46 B F10 Si3 Zr'
_chemical_formula_weight         975.13
_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                91.9710(10)
_cell_angle_beta                 102.4970(10)
_cell_angle_gamma                108.4500(10)
_cell_formula_units_Z            2
_cell_length_a                   11.42170(10)
_cell_length_b                   12.45430(10)
_cell_length_c                   18.0412(3)
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2362.05(5)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8153
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0344P)²+2.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                7602
_reflns_number_total             8153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408385h_si_002_10.cif
_cod_data_source_block           erk6798
_cod_database_code               4121159
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 0.31478(2) 0.874150(19) 0.289751(12) 0.03460(9) Uani 1 1 d .
Si3 Si 0.59665(8) 1.14734(6) 0.24323(5) 0.0513(2) Uani 1 1 d .
Si2 Si 0.57301(7) 0.68257(6) 0.15301(4) 0.04166(17) Uani 1 1 d .
Si1 Si 0.03424(8) 0.59105(7) 0.33033(5) 0.0533(2) Uani 1 1 d .
B1 B 0.3449(3) 0.5772(2) 0.22906(15) 0.0343(6) Uani 1 1 d .
C20 C 0.3925(4) 1.0043(3) 0.41093(16) 0.0636(9) Uani 1 1 d .
H20 H 0.3865 1.0776 0.4077 0.076 Uiso 1 1 calc R
C21 C 0.3000(3) 0.9085(3) 0.42450(16) 0.0658(9) Uani 1 1 d .
H21 H 0.2202 0.9057 0.4321 0.079 Uiso 1 1 calc R
C22 C 0.3455(3) 0.8182(3) 0.42477(16) 0.0616(9) Uani 1 1 d .
H22 H 0.3032 0.7437 0.4339 0.074 Uiso 1 1 calc R
C23 C 0.4648(3) 0.8568(3) 0.40928(15) 0.0582(8) Uani 1 1 d .
H23 H 0.5161 0.8124 0.4039 0.070 Uiso 1 1 calc R
C24 C 0.4946(3) 0.9723(3) 0.40309(16) 0.0615(8) Uani 1 1 d .
H24 H 0.5715 1.0207 0.3949 0.074 Uiso 1 1 calc R
C25 C 0.2080(4) 1.0176(3) 0.2512(2) 0.0826(13) Uani 1 1 d .
H25 H 0.2446 1.0897 0.2797 0.099 Uiso 1 1 calc R
C26 C 0.1156(4) 0.9257(4) 0.2678(2) 0.0769(12) Uani 1 1 d .
H26 H 0.0772 0.9249 0.3090 0.092 Uiso 1 1 calc R
C27 C 0.0896(3) 0.8358(3) 0.2137(2) 0.0637(9) Uani 1 1 d .
H27 H 0.0302 0.7628 0.2112 0.076 Uiso 1 1 calc R
C28 C 0.1667(3) 0.8718(3) 0.16312(17) 0.0591(8) Uani 1 1 d .
H28 H 0.1702 0.8272 0.1211 0.071 Uiso 1 1 calc R
C29 C 0.2371(3) 0.9852(3) 0.1859(2) 0.0717(10) Uani 1 1 d .
H29 H 0.2950 1.0321 0.1610 0.086 Uiso 1 1 calc R
C6 C 0.4961(3) 0.9988(2) 0.24603(15) 0.0452(6) Uani 1 1 d .
C5 C 0.4900(2) 0.8982(2) 0.22641(14) 0.0385(5) Uani 1 1 d .
C4 C 0.4409(2) 0.7852(2) 0.22480(13) 0.0369(5) Uani 1 1 d .
C3 C 0.4499(2) 0.6838(2) 0.20741(13) 0.0338(5) Uani 1 1 d .
C2 C 0.2490(2) 0.6294(2) 0.26001(14) 0.0370(5) Uani 1 1 d .
C1 C 0.1751(2) 0.6555(2) 0.29054(15) 0.0412(6) Uani 1 1 d .
C17 C 0.5711(4) 1.2460(3) 0.3131(2) 0.0834(12) Uani 1 1 d .
H17A H 0.6074 1.2339 0.3646 0.125 Uiso 1 1 calc R
H17B H 0.4806 1.2315 0.3065 0.125 Uiso 1 1 calc R
H17C H 0.6118 1.3241 0.3046 0.125 Uiso 1 1 calc R
C18 C 0.5522(4) 1.1886(3) 0.1466(2) 0.0775(10) Uani 1 1 d .
H18A H 0.6086 1.2642 0.1434 0.116 Uiso 1 1 calc R
H18B H 0.4653 1.1885 0.1362 0.116 Uiso 1 1 calc R
H18C H 0.5596 1.1347 0.1092 0.116 Uiso 1 1 calc R
C19 C 0.7632(3) 1.1494(3) 0.2674(3) 0.0819(11) Uani 1 1 d .
H19A H 0.7827 1.1258 0.3180 0.123 Uiso 1 1 calc R
H19B H 0.8197 1.2260 0.2666 0.123 Uiso 1 1 calc R
H19C H 0.7745 1.0976 0.2304 0.123 Uiso 1 1 calc R
C14 C 0.7250(3) 0.7986(3) 0.1977(2) 0.0701(9) Uani 1 1 d .
H14A H 0.7527 0.7882 0.2509 0.105 Uiso 1 1 calc R
H14B H 0.7119 0.8717 0.1945 0.105 Uiso 1 1 calc R
H14C H 0.7894 0.7962 0.1710 0.105 Uiso 1 1 calc R
C15 C 0.5126(4) 0.7077(5) 0.0533(2) 0.0908(13) Uani 1 1 d .
H15A H 0.5752 0.7096 0.0242 0.136 Uiso 1 1 calc R
H15B H 0.4970 0.7799 0.0534 0.136 Uiso 1 1 calc R
H15C H 0.4340 0.6467 0.0302 0.136 Uiso 1 1 calc R
C16 C 0.6016(4) 0.5437(3) 0.1513(3) 0.0808(12) Uani 1 1 d .
H16A H 0.5244 0.4842 0.1241 0.121 Uiso 1 1 calc R
H16B H 0.6262 0.5264 0.2032 0.121 Uiso 1 1 calc R
H16C H 0.6691 0.5479 0.1257 0.121 Uiso 1 1 calc R
C11 C 0.0791(5) 0.5063(5) 0.4059(3) 0.1082(16) Uani 1 1 d U
H11A H 0.0068 0.4711 0.4271 0.162 Uiso 1 1 calc R
H11B H 0.1488 0.5555 0.4458 0.162 Uiso 1 1 calc R
H11C H 0.1054 0.4477 0.3845 0.162 Uiso 1 1 calc R
C12 C -0.0865(4) 0.4945(4) 0.2497(3) 0.1098(16) Uani 1 1 d U
H12A H -0.0521 0.4402 0.2306 0.165 Uiso 1 1 calc R
H12B H -0.1093 0.5387 0.2092 0.165 Uiso 1 1 calc R
H12C H -0.1616 0.4539 0.2671 0.165 Uiso 1 1 calc R
C13 C -0.0312(5) 0.6924(4) 0.3692(3) 0.1126(17) Uani 1 1 d U
H13A H -0.0434 0.7449 0.3322 0.169 Uiso 1 1 calc R
H13B H 0.0275 0.7346 0.4160 0.169 Uiso 1 1 calc R
H13C H -0.1122 0.6509 0.3799 0.169 Uiso 1 1 calc R
C41 C 0.2715(2) 0.4886(2) 0.15031(14) 0.0370(5) Uani 1 1 d .
F42 F 0.18960(17) 0.62701(13) 0.09430(9) 0.0563(4) Uani 1 1 d .
C42 C 0.2051(2) 0.5242(2) 0.08766(15) 0.0436(6) Uani 1 1 d .
F43 F 0.09533(19) 0.50498(17) -0.04224(10) 0.0718(5) Uani 1 1 d .
C43 C 0.1551(3) 0.4627(3) 0.01646(16) 0.0511(7) Uani 1 1 d .
F44 F 0.11944(19) 0.29702(18) -0.06389(11) 0.0774(6) Uani 1 1 d .
C44 C 0.1683(3) 0.3585(3) 0.00506(17) 0.0548(7) Uani 1 1 d .
F45 F 0.24394(19) 0.21472(15) 0.05500(12) 0.0726(5) Uani 1 1 d .
C45 C 0.2311(3) 0.3178(2) 0.06449(17) 0.0507(7) Uani 1 1 d .
F46 F 0.34560(17) 0.33533(13) 0.18887(10) 0.0568(4) Uani 1 1 d .
C46 C 0.2816(2) 0.3823(2) 0.13454(15) 0.0434(6) Uani 1 1 d .
C31 C 0.4001(3) 0.5154(2) 0.30152(14) 0.0403(6) Uani 1 1 d .
F32 F 0.61260(16) 0.64373(16) 0.33247(10) 0.0640(5) Uani 1 1 d .
C32 C 0.5232(3) 0.5518(2) 0.34669(15) 0.0477(6) Uani 1 1 d .
F33 F 0.6858(2) 0.5375(2) 0.44811(11) 0.0918(7) Uani 1 1 d .
C33 C 0.5642(3) 0.4984(3) 0.40788(17) 0.0615(8) Uani 1 1 d .
F34 F 0.5200(3) 0.3497(2) 0.48534(12) 0.1006(8) Uani 1 1 d U
C34 C 0.4805(4) 0.4048(3) 0.42707(18) 0.0689(10) Uani 1 1 d .
F35 F 0.2740(3) 0.27199(18) 0.40308(14) 0.1011(8) Uani 1 1 d .
C35 C 0.3572(4) 0.3659(3) 0.3859(2) 0.0670(10) Uani 1 1 d .
F36 F 0.19648(18) 0.37797(15) 0.28563(11) 0.0682(5) Uani 1 1 d .
C36 C 0.3202(3) 0.4216(2) 0.32525(17) 0.0523(7) Uani 1 1 d .
C51 C 0.0852(6) 0.9576(5) -0.0954(4) 0.123(2) Uani 1 1 d U
H51 H 0.0521 1.0166 -0.1077 0.148 Uiso 1 1 calc R
C52 C 0.2017(7) 0.9814(4) -0.0451(4) 0.1199(19) Uani 1 1 d U
H52 H 0.2492 1.0565 -0.0235 0.144 Uiso 1 1 calc R
C53 C 0.2477(5) 0.8933(5) -0.0267(3) 0.1018(14) Uani 1 1 d U
H53 H 0.3271 0.9075 0.0075 0.122 Uiso 1 1 calc R
C54 C 0.1778(5) 0.7877(4) -0.0583(3) 0.0894(13) Uani 1 1 d U
H54 H 0.2086 0.7274 -0.0456 0.107 Uiso 1 1 calc R
C55 C 0.0650(5) 0.7655(4) -0.1076(3) 0.0935(13) Uani 1 1 d U
H55 H 0.0178 0.6901 -0.1288 0.112 Uiso 1 1 calc R
C56 C 0.0182(5) 0.8498(5) -0.1272(3) 0.1119(17) Uani 1 1 d U
H56 H -0.0604 0.8338 -0.1627 0.134 Uiso 1 1 calc R
C61 C -0.1038(6) 0.9036(5) 0.4902(4) 0.1196(18) Uani 1 1 d U
H61 H -0.1745 0.8367 0.4829 0.144 Uiso 1 1 calc R
C62 C -0.0905(7) 0.9729(6) 0.4329(4) 0.1220(18) Uani 1 1 d U
H62 H -0.1536 0.9549 0.3870 0.146 Uiso 1 1 calc R
C63 C 0.0147(7) 1.0680(5) 0.4427(4) 0.1201(18) Uani 1 1 d U
H63 H 0.0252 1.1138 0.4027 0.144 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'
F F 0.0171 0.0103 '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
C5 Zr1 C6 29.81(8) .
C5 Zr1 C20 109.41(11) .
C6 Zr1 C20 87.85(11) .
C5 Zr1 C25 109.47(14) .
C6 Zr1 C25 86.14(14) .
C20 Zr1 C25 80.46(12) .
C5 Zr1 C21 134.94(10) .
C6 Zr1 C21 119.47(11) .
C20 Zr1 C21 32.34(12) .
C25 Zr1 C21 89.84(14) .
C5 Zr1 C26 136.35(11) .
C6 Zr1 C26 117.72(13) .
C20 Zr1 C26 87.53(12) .
C25 Zr1 C26 32.01(14) .
C21 Zr1 C26 79.23(11) .
C5 Zr1 C23 86.91(10) .
C6 Zr1 C23 89.85(11) .
C20 Zr1 C23 53.27(10) .
C25 Zr1 C23 133.69(11) .
C21 Zr1 C23 53.03(11) .
C26 Zr1 C23 132.26(11) .
C5 Zr1 C24 82.35(10) .
C6 Zr1 C24 70.32(10) .
C20 Zr1 C24 32.00(11) .
C25 Zr1 C24 105.50(12) .
C21 Zr1 C24 52.92(11) .
C26 Zr1 C24 119.25(13) .
C23 Zr1 C24 31.98(11) .
C5 Zr1 C4 31.17(8) .
C6 Zr1 C4 60.97(8) .
C20 Zr1 C4 127.53(11) .
C25 Zr1 C4 131.98(13) .
C21 Zr1 C4 135.74(10) .
C26 Zr1 C4 143.25(10) .
C23 Zr1 C4 83.50(9) .
C24 Zr1 C4 95.61(10) .
C5 Zr1 C28 90.10(10) .
C6 Zr1 C28 90.37(11) .
C20 Zr1 C28 133.14(10) .
C25 Zr1 C28 52.71(11) .
C21 Zr1 C28 131.75(11) .
C26 Zr1 C28 52.72(11) .
C23 Zr1 C28 173.59(10) .
C24 Zr1 C28 152.88(12) .
C4 Zr1 C28 91.00(9) .
C5 Zr1 C27 121.28(10) .
C6 Zr1 C27 120.62(10) .
C20 Zr1 C27 118.62(12) .
C25 Zr1 C27 52.67(12) .
C21 Zr1 C27 102.98(12) .
C26 Zr1 C27 31.65(12) .
C23 Zr1 C27 149.23(12) .
C24 Zr1 C27 150.61(12) .
C4 Zr1 C27 113.63(10) .
C28 Zr1 C27 31.96(11) .
C5 Zr1 C29 83.98(11) .
C6 Zr1 C29 69.97(10) .
C20 Zr1 C29 106.49(13) .
C25 Zr1 C29 31.58(13) .
C21 Zr1 C29 121.35(13) .
C26 Zr1 C29 52.41(13) .
C23 Zr1 C29 153.00(12) .
C24 Zr1 C29 121.27(12) .
C4 Zr1 C29 100.94(11) .
C28 Zr1 C29 31.67(11) .
C27 Zr1 C29 52.39(11) .
C5 Zr1 C22 117.74(11) .
C6 Zr1 C22 120.46(10) .
C20 Zr1 C22 52.98(10) .
C25 Zr1 C22 121.36(14) .
C21 Zr1 C22 31.75(11) .
C26 Zr1 C22 104.71(12) .
C23 Zr1 C22 31.88(11) .
C24 Zr1 C22 52.58(10) .
C4 Zr1 C22 105.84(10) .
C28 Zr1 C22 149.05(12) .
C27 Zr1 C22 117.52(12) .
C29 Zr1 C22 152.93(13) .
C5 Zr1 C1 113.74(8) .
C6 Zr1 C1 143.53(8) .
C20 Zr1 C1 119.15(10) .
C25 Zr1 C1 120.18(12) .
C21 Zr1 C1 87.64(11) .
C26 Zr1 C1 89.38(13) .
C23 Zr1 C1 88.35(10) .
C24 Zr1 C1 119.24(9) .
C4 Zr1 C1 82.65(8) .
C28 Zr1 C1 87.67(10) .
C27 Zr1 C1 69.89(9) .
C29 Zr1 C1 118.58(10) .
C22 Zr1 C1 69.50(9) .
C18 Si3 C19 111.6(2) .
C18 Si3 C6 108.86(16) .
C19 Si3 C6 106.50(15) .
C18 Si3 C17 108.58(19) .
C19 Si3 C17 110.8(2) .
C6 Si3 C17 110.45(15) .
C15 Si2 C16 108.6(2) .
C15 Si2 C14 109.9(2) .
C16 Si2 C14 109.41(18) .
C15 Si2 C3 107.61(14) .
C16 Si2 C3 111.93(14) .
C14 Si2 C3 109.36(13) .
C11 Si1 C13 109.0(2) .
C11 Si1 C12 109.1(3) .
C13 Si1 C12 110.1(3) .
C11 Si1 C1 107.92(16) .
C13 Si1 C1 115.76(17) .
C12 Si1 C1 104.70(17) .
C3 B1 C2 105.79(19) .
C3 B1 C31 114.6(2) .
C2 B1 C31 103.83(19) .
C3 B1 C41 107.44(19) .
C2 B1 C41 111.64(19) .
C31 B1 C41 113.3(2) .
C24 C20 C21 107.6(3) .
C24 C20 Zr1 74.91(17) .
C21 C20 Zr1 74.41(17) .
C24 C20 H20 126.2 .
C21 C20 H20 126.2 .
Zr1 C20 H20 116.6 .
C22 C21 C20 108.1(3) .
C22 C21 Zr1 75.47(17) .
C20 C21 Zr1 73.26(17) .
C22 C21 H21 125.9 .
C20 C21 H21 125.9 .
Zr1 C21 H21 117.3 .
C21 C22 C23 108.0(3) .
C21 C22 Zr1 72.78(17) .
C23 C22 Zr1 72.93(16) .
C21 C22 H22 126.0 .
C23 C22 H22 126.0 .
Zr1 C22 H22 120.1 .
C24 C23 C22 107.7(3) .
C24 C23 Zr1 74.13(17) .
C22 C23 Zr1 75.19(17) .
C24 C23 H23 126.1 .
C22 C23 H23 126.1 .
Zr1 C23 H23 116.6 .
C20 C24 C23 108.5(3) .
C20 C24 Zr1 73.09(17) .
C23 C24 Zr1 73.89(16) .
C20 C24 H24 125.8 .
C23 C24 H24 125.8 .
Zr1 C24 H24 119.1 .
C29 C25 C26 108.1(3) .
C29 C25 Zr1 75.69(19) .
C26 C25 Zr1 74.30(19) .
C29 C25 H25 125.9 .
C26 C25 H25 125.9 .
Zr1 C25 H25 116.2 .
C27 C26 C25 108.1(3) .
C27 C26 Zr1 74.81(17) .
C25 C26 Zr1 73.69(19) .
C27 C26 H26 125.9 .
C25 C26 H26 125.9 .
Zr1 C26 H26 117.5 .
C26 C27 C28 108.0(3) .
C26 C27 Zr1 73.53(18) .
C28 C27 Zr1 74.00(17) .
C26 C27 H27 126.0 .
C28 C27 H27 126.0 .
Zr1 C27 H27 118.4 .
C29 C28 C27 107.5(3) .
C29 C28 Zr1 74.72(18) .
C27 C28 Zr1 74.04(17) .
C29 C28 H28 126.3 .
C27 C28 H28 126.3 .
Zr1 C28 H28 117.1 .
C25 C29 C28 108.3(3) .
C25 C29 Zr1 72.73(19) .
C28 C29 Zr1 73.61(17) .
C25 C29 H29 125.9 .
C28 C29 H29 125.9 .
Zr1 C29 H29 119.6 .
C5 C6 Si3 139.2(2) .
C5 C6 Zr1 74.73(17) .
Si3 C6 Zr1 146.00(14) .
C6 C5 C4 152.2(3) .
C6 C5 Zr1 75.46(17) .
C4 C5 Zr1 76.81(15) .
C3 C4 C5 147.2(2) .
C3 C4 Zr1 140.61(18) .
C5 C4 Zr1 72.02(14) .
C4 C3 B1 115.1(2) .
C4 C3 Si2 116.26(18) .
B1 C3 Si2 128.42(16) .
C1 C2 B1 170.0(3) .
C2 C1 Si1 141.4(2) .
C2 C1 Zr1 87.37(18) .
Si1 C1 Zr1 131.12(12) .
Si3 C17 H17A 109.5 .
Si3 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
Si3 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
Si3 C18 H18A 109.5 .
Si3 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
Si3 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
Si3 C19 H19A 109.5 .
Si3 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
Si3 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
Si2 C14 H14A 109.5 .
Si2 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
Si2 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
Si2 C15 H15A 109.5 .
Si2 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
Si2 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
Si2 C16 H16A 109.5 .
Si2 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
Si2 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
Si1 C11 H11A 109.5 .
Si1 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
Si1 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
Si1 C12 H12A 109.5 .
Si1 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
Si1 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
Si1 C13 H13A 109.5 .
Si1 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
Si1 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C42 C41 C46 112.9(2) .
C42 C41 B1 120.0(2) .
C46 C41 B1 126.5(2) .
F42 C42 C43 116.1(2) .
F42 C42 C41 119.5(2) .
C43 C42 C41 124.4(2) .
F43 C43 C44 119.7(3) .
F43 C43 C42 120.8(3) .
C44 C43 C42 119.5(3) .
F44 C44 C45 120.6(3) .
F44 C44 C43 120.3(3) .
C45 C44 C43 119.1(2) .
F45 C45 C44 120.2(2) .
F45 C45 C46 119.9(3) .
C44 C45 C46 119.9(3) .
F46 C46 C45 115.0(2) .
F46 C46 C41 120.9(2) .
C45 C46 C41 124.2(3) .
C36 C31 C32 113.2(2) .
C36 C31 B1 120.5(2) .
C32 C31 B1 126.1(2) .
F32 C32 C33 115.1(3) .
F32 C32 C31 120.9(2) .
C33 C32 C31 124.0(3) .
F33 C33 C34 120.0(3) .
F33 C33 C32 120.5(3) .
C34 C33 C32 119.5(3) .
F34 C34 C33 120.2(4) .
F34 C34 C35 120.3(4) .
C33 C34 C35 119.5(3) .
F35 C35 C34 120.2(3) .
F35 C35 C36 120.6(4) .
C34 C35 C36 119.1(3) .
F36 C36 C35 116.5(3) .
F36 C36 C31 118.8(3) .
C35 C36 C31 124.6(3) .
C56 C51 C52 120.3(5) .
C56 C51 H51 119.9 .
C52 C51 H51 119.9 .
C51 C52 C53 119.0(5) .
C51 C52 H52 120.5 .
C53 C52 H52 120.5 .
C54 C53 C52 119.0(5) .
C54 C53 H53 120.5 .
C52 C53 H53 120.5 .
C53 C54 C55 121.6(4) .
C53 C54 H54 119.2 .
C55 C54 H54 119.2 .
C54 C55 C56 120.8(5) .
C54 C55 H55 119.6 .
C56 C55 H55 119.6 .
C55 C56 C51 119.3(5) .
C55 C56 H56 120.3 .
C51 C56 H56 120.3 .
C63 C61 C62 119.7(6) 2_576
C63 C61 H61 120.2 2_576
C62 C61 H61 120.2 .
C63 C62 C61 120.0(6) .
C63 C62 H62 120.0 .
C61 C62 H62 120.0 .
C61 C63 C62 120.2(6) 2_576
C61 C63 H63 119.9 2_576
C62 C63 H63 119.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C5 2.457(2) .
Zr1 C6 2.465(3) .
Zr1 C20 2.490(3) .
Zr1 C25 2.502(3) .
Zr1 C21 2.505(3) .
Zr1 C26 2.509(3) .
Zr1 C23 2.510(3) .
Zr1 C24 2.513(3) .
Zr1 C4 2.515(2) .
Zr1 C28 2.525(3) .
Zr1 C27 2.525(3) .
Zr1 C29 2.538(3) .
Zr1 C22 2.538(3) .
Zr1 C1 2.687(3) .
Si3 C18 1.846(4) .
Si3 C19 1.848(4) .
Si3 C6 1.852(3) .
Si3 C17 1.861(3) .
Si2 C15 1.857(4) .
Si2 C16 1.860(3) .
Si2 C14 1.864(3) .
Si2 C3 1.884(2) .
Si1 C11 1.836(4) .
Si1 C13 1.846(4) .
Si1 C12 1.851(5) .
Si1 C1 1.863(3) .
B1 C3 1.608(4) .
B1 C2 1.620(3) .
B1 C31 1.649(4) .
B1 C41 1.652(3) .
C20 C24 1.379(5) .
C20 C21 1.391(5) .
C20 H20 0.9400 .
C21 C22 1.380(5) .
C21 H21 0.9400 .
C22 C23 1.387(5) .
C22 H22 0.9400 .
C23 C24 1.384(5) .
C23 H23 0.9400 .
C24 H24 0.9400 .
C25 C29 1.372(6) .
C25 C26 1.382(6) .
C25 H25 0.9400 .
C26 C27 1.373(5) .
C26 H26 0.9400 .
C27 C28 1.390(5) .
C27 H27 0.9400 .
C28 C29 1.382(5) .
C28 H28 0.9400 .
C29 H29 0.9400 .
C6 C5 1.266(4) .
C5 C4 1.337(3) .
C4 C3 1.332(3) .
C2 C1 1.219(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C41 C42 1.388(4) .
C41 C46 1.389(3) .
F42 C42 1.352(3) .
C42 C43 1.379(4) .
F43 C43 1.348(3) .
C43 C44 1.367(4) .
F44 C44 1.345(3) .
C44 C45 1.362(4) .
F45 C45 1.347(3) .
C45 C46 1.377(4) .
F46 C46 1.356(3) .
C31 C36 1.382(4) .
C31 C32 1.386(4) .
F32 C32 1.346(3) .
C32 C33 1.380(4) .
F33 C33 1.343(4) .
C33 C34 1.363(5) .
F34 C34 1.349(3) .
C34 C35 1.364(5) .
F35 C35 1.347(4) .
C35 C36 1.376(4) .
F36 C36 1.361(4) .
C51 C56 1.351(8) .
C51 C52 1.375(8) .
C51 H51 0.9400 .
C52 C53 1.380(7) .
C52 H52 0.9400 .
C53 C54 1.334(7) .
C53 H53 0.9400 .
C54 C55 1.338(6) .
C54 H54 0.9400 .
C55 C56 1.346(7) .
C55 H55 0.9400 .
C56 H56 0.9400 .
C61 C63 1.356(8) 2_576
C61 C62 1.371(7) .
C61 H61 0.9400 .
C62 C63 1.367(8) .
C62 H62 0.9400 .
C63 C61 1.356(8) 2_576
C63 H63 0.9400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 Zr1 C20 C24 -33.9(2) . .
C6 Zr1 C20 C24 -54.8(2) . .
C25 Zr1 C20 C24 -141.3(2) . .
C21 Zr1 C20 C24 113.6(3) . .
C26 Zr1 C20 C24 -172.7(2) . .
C23 Zr1 C20 C24 36.58(19) . .
C4 Zr1 C20 C24 -4.7(2) . .
C28 Zr1 C20 C24 -143.3(2) . .
C27 Zr1 C20 C24 -178.92(19) . .
C29 Zr1 C20 C24 -123.2(2) . .
C22 Zr1 C20 C24 76.7(2) . .
C1 Zr1 C20 C24 99.4(2) . .
C5 Zr1 C20 C21 -147.5(2) . .
C6 Zr1 C20 C21 -168.5(2) . .
C25 Zr1 C20 C21 105.1(2) . .
C26 Zr1 C20 C21 73.7(2) . .
C23 Zr1 C20 C21 -77.0(2) . .
C24 Zr1 C20 C21 -113.6(3) . .
C4 Zr1 C20 C21 -118.4(2) . .
C28 Zr1 C20 C21 103.0(2) . .
C27 Zr1 C20 C21 67.5(2) . .
C29 Zr1 C20 C21 123.2(2) . .
C22 Zr1 C20 C21 -36.9(2) . .
C1 Zr1 C20 C21 -14.3(2) . .
C24 C20 C21 C22 -0.1(3) . .
Zr1 C20 C21 C22 68.0(2) . .
C24 C20 C21 Zr1 -68.1(2) . .
C5 Zr1 C21 C22 -68.7(3) . .
C6 Zr1 C21 C22 -101.1(2) . .
C20 Zr1 C21 C22 -114.4(3) . .
C25 Zr1 C21 C22 173.4(2) . .
C26 Zr1 C21 C22 143.0(2) . .
C23 Zr1 C21 C22 -36.55(19) . .
C24 Zr1 C21 C22 -76.9(2) . .
C4 Zr1 C21 C22 -23.8(3) . .
C28 Zr1 C21 C22 137.9(2) . .
C27 Zr1 C21 C22 121.9(2) . .
C29 Zr1 C21 C22 175.54(19) . .
C1 Zr1 C21 C22 53.2(2) . .
C5 Zr1 C21 C20 45.7(3) . .
C6 Zr1 C21 C20 13.3(2) . .
C25 Zr1 C21 C20 -72.2(2) . .
C26 Zr1 C21 C20 -102.6(2) . .
C23 Zr1 C21 C20 77.9(2) . .
C24 Zr1 C21 C20 37.49(19) . .
C4 Zr1 C21 C20 90.6(2) . .
C28 Zr1 C21 C20 -107.7(2) . .
C27 Zr1 C21 C20 -123.7(2) . .
C29 Zr1 C21 C20 -70.1(2) . .
C22 Zr1 C21 C20 114.4(3) . .
C1 Zr1 C21 C20 167.6(2) . .
C20 C21 C22 C23 -1.7(3) . .
Zr1 C21 C22 C23 64.9(2) . .
C20 C21 C22 Zr1 -66.6(2) . .
C5 Zr1 C22 C21 131.8(2) . .
C6 Zr1 C22 C21 97.7(2) . .
C20 Zr1 C22 C21 37.6(2) . .
C25 Zr1 C22 C21 -7.8(3) . .
C26 Zr1 C22 C21 -37.7(2) . .
C23 Zr1 C22 C21 115.7(3) . .
C24 Zr1 C22 C21 78.1(2) . .
C4 Zr1 C22 C21 163.0(2) . .
C28 Zr1 C22 C21 -76.5(3) . .
C27 Zr1 C22 C21 -68.9(2) . .
C29 Zr1 C22 C21 -8.4(4) . .
C1 Zr1 C22 C21 -121.4(2) . .
C5 Zr1 C22 C23 16.1(2) . .
C6 Zr1 C22 C23 -18.0(2) . .
C20 Zr1 C22 C23 -78.1(2) . .
C25 Zr1 C22 C23 -123.5(2) . .
C21 Zr1 C22 C23 -115.7(3) . .
C26 Zr1 C22 C23 -153.4(2) . .
C24 Zr1 C22 C23 -37.63(19) . .
C4 Zr1 C22 C23 47.3(2) . .
C28 Zr1 C22 C23 167.8(2) . .
C27 Zr1 C22 C23 175.40(19) . .
C29 Zr1 C22 C23 -124.1(3) . .
C1 Zr1 C22 C23 122.9(2) . .
C21 C22 C23 C24 2.8(3) . .
Zr1 C22 C23 C24 67.58(19) . .
C21 C22 C23 Zr1 -64.8(2) . .
C5 Zr1 C23 C24 80.5(2) . .
C6 Zr1 C23 C24 50.8(2) . .
C20 Zr1 C23 C24 -36.6(2) . .
C25 Zr1 C23 C24 -33.7(3) . .
C21 Zr1 C23 C24 -77.3(2) . .
C26 Zr1 C23 C24 -77.9(3) . .
C4 Zr1 C23 C24 111.6(2) . .
C28 Zr1 C23 C24 142.8(10) . .
C27 Zr1 C23 C24 -121.7(3) . .
C29 Zr1 C23 C24 10.2(4) . .
C22 Zr1 C23 C24 -113.7(3) . .
C1 Zr1 C23 C24 -165.6(2) . .
C5 Zr1 C23 C22 -165.8(2) . .
C6 Zr1 C23 C22 164.54(19) . .
C20 Zr1 C23 C22 77.1(2) . .
C25 Zr1 C23 C22 80.0(3) . .
C21 Zr1 C23 C22 36.39(19) . .
C26 Zr1 C23 C22 35.8(3) . .
C24 Zr1 C23 C22 113.7(3) . .
C4 Zr1 C23 C22 -134.7(2) . .
C28 Zr1 C23 C22 -103.5(10) . .
C27 Zr1 C23 C22 -8.0(3) . .
C29 Zr1 C23 C22 123.9(3) . .
C1 Zr1 C23 C22 -51.89(19) . .
C21 C20 C24 C23 1.8(3) . .
Zr1 C20 C24 C23 -66.0(2) . .
C21 C20 C24 Zr1 67.8(2) . .
C22 C23 C24 C20 -2.9(3) . .
Zr1 C23 C24 C20 65.4(2) . .
C22 C23 C24 Zr1 -68.30(19) . .
C5 Zr1 C24 C20 148.0(2) . .
C6 Zr1 C24 C20 119.8(2) . .
C25 Zr1 C24 C20 39.8(2) . .
C21 Zr1 C24 C20 -37.9(2) . .
C26 Zr1 C24 C20 8.3(3) . .
C23 Zr1 C24 C20 -115.6(3) . .
C4 Zr1 C24 C20 176.2(2) . .
C28 Zr1 C24 C20 72.9(3) . .
C27 Zr1 C24 C20 1.9(3) . .
C29 Zr1 C24 C20 69.8(2) . .
C22 Zr1 C24 C20 -78.1(2) . .
C1 Zr1 C24 C20 -99.1(2) . .
C5 Zr1 C24 C23 -96.4(2) . .
C6 Zr1 C24 C23 -124.6(2) . .
C20 Zr1 C24 C23 115.6(3) . .
C25 Zr1 C24 C23 155.4(2) . .
C21 Zr1 C24 C23 77.7(2) . .
C26 Zr1 C24 C23 124.0(2) . .
C4 Zr1 C24 C23 -68.2(2) . .
C28 Zr1 C24 C23 -171.5(2) . .
C27 Zr1 C24 C23 117.5(3) . .
C29 Zr1 C24 C23 -174.6(2) . .
C22 Zr1 C24 C23 37.51(19) . .
C1 Zr1 C24 C23 16.5(2) . .
C5 Zr1 C25 C29 38.0(3) . .
C6 Zr1 C25 C29 56.9(2) . .
C20 Zr1 C25 C29 145.4(3) . .
C21 Zr1 C25 C29 176.5(3) . .
C26 Zr1 C25 C29 -113.9(3) . .
C23 Zr1 C25 C29 143.0(2) . .
C24 Zr1 C25 C29 125.3(2) . .
C4 Zr1 C25 C29 12.6(3) . .
C28 Zr1 C25 C29 -36.5(2) . .
C27 Zr1 C25 C29 -77.0(2) . .
C22 Zr1 C25 C29 -179.4(2) . .
C1 Zr1 C25 C29 -96.4(3) . .
C5 Zr1 C25 C26 151.9(2) . .
C6 Zr1 C25 C26 170.8(2) . .
C20 Zr1 C25 C26 -100.7(2) . .
C21 Zr1 C25 C26 -69.6(2) . .
C23 Zr1 C25 C26 -103.1(2) . .
C24 Zr1 C25 C26 -120.8(2) . .
C4 Zr1 C25 C26 126.4(2) . .
C28 Zr1 C25 C26 77.4(2) . .
C27 Zr1 C25 C26 36.9(2) . .
C29 Zr1 C25 C26 113.9(3) . .
C22 Zr1 C25 C26 -65.6(2) . .
C1 Zr1 C25 C26 17.5(3) . .
C29 C25 C26 C27 1.3(4) . .
Zr1 C25 C26 C27 -67.5(2) . .
C29 C25 C26 Zr1 68.8(2) . .
C5 Zr1 C26 C27 74.5(3) . .
C6 Zr1 C26 C27 104.1(2) . .
C20 Zr1 C26 C27 -169.6(2) . .
C25 Zr1 C26 C27 114.5(3) . .
C21 Zr1 C26 C27 -138.1(3) . .
C23 Zr1 C26 C27 -137.6(2) . .
C24 Zr1 C26 C27 -174.0(2) . .
C4 Zr1 C26 C27 26.4(4) . .
C28 Zr1 C26 C27 37.2(2) . .
C29 Zr1 C26 C27 77.3(2) . .
C22 Zr1 C26 C27 -119.0(2) . .
C1 Zr1 C26 C27 -50.4(2) . .
C5 Zr1 C26 C25 -40.0(3) . .
C6 Zr1 C26 C25 -10.4(3) . .
C20 Zr1 C26 C25 75.9(2) . .
C21 Zr1 C26 C25 107.4(3) . .
C23 Zr1 C26 C25 107.9(2) . .
C24 Zr1 C26 C25 71.5(2) . .
C4 Zr1 C26 C25 -88.1(3) . .
C28 Zr1 C26 C25 -77.4(2) . .
C27 Zr1 C26 C25 -114.5(3) . .
C29 Zr1 C26 C25 -37.2(2) . .
C22 Zr1 C26 C25 126.5(2) . .
C1 Zr1 C26 C25 -164.9(2) . .
C25 C26 C27 C28 0.2(4) . .
Zr1 C26 C27 C28 -66.5(2) . .
C25 C26 C27 Zr1 66.7(2) . .
C5 Zr1 C27 C26 -128.9(2) . .
C6 Zr1 C27 C26 -94.0(3) . .
C20 Zr1 C27 C26 11.9(3) . .
C25 Zr1 C27 C26 -37.3(2) . .
C21 Zr1 C27 C26 42.3(3) . .
C23 Zr1 C27 C26 77.3(3) . .
C24 Zr1 C27 C26 10.7(4) . .
C4 Zr1 C27 C26 -163.1(2) . .
C28 Zr1 C27 C26 -114.8(3) . .
C29 Zr1 C27 C26 -77.4(3) . .
C22 Zr1 C27 C26 72.6(3) . .
C1 Zr1 C27 C26 124.9(3) . .
C5 Zr1 C27 C28 -14.1(2) . .
C6 Zr1 C27 C28 20.8(2) . .
C20 Zr1 C27 C28 126.7(2) . .
C25 Zr1 C27 C28 77.5(2) . .
C21 Zr1 C27 C28 157.1(2) . .
C26 Zr1 C27 C28 114.8(3) . .
C23 Zr1 C27 C28 -167.9(2) . .
C24 Zr1 C27 C28 125.5(3) . .
C4 Zr1 C27 C28 -48.3(2) . .
C29 Zr1 C27 C28 37.4(2) . .
C22 Zr1 C27 C28 -172.63(19) . .
C1 Zr1 C27 C28 -120.3(2) . .
C26 C27 C28 C29 -1.6(3) . .
Zr1 C27 C28 C29 -67.8(2) . .
C26 C27 C28 Zr1 66.2(2) . .
C5 Zr1 C28 C29 -78.3(2) . .
C6 Zr1 C28 C29 -48.5(2) . .
C20 Zr1 C28 C29 38.9(3) . .
C25 Zr1 C28 C29 36.4(2) . .
C21 Zr1 C28 C29 83.2(3) . .
C26 Zr1 C28 C29 76.9(3) . .
C23 Zr1 C28 C29 -140.4(10) . .
C24 Zr1 C28 C29 -5.1(4) . .
C4 Zr1 C28 C29 -109.5(2) . .
C27 Zr1 C28 C29 113.7(3) . .
C22 Zr1 C28 C29 126.5(3) . .
C1 Zr1 C28 C29 167.9(2) . .
C5 Zr1 C28 C27 168.0(2) . .
C6 Zr1 C28 C27 -162.2(2) . .
C20 Zr1 C28 C27 -74.8(3) . .
C25 Zr1 C28 C27 -77.3(2) . .
C21 Zr1 C28 C27 -30.5(3) . .
C26 Zr1 C28 C27 -36.8(2) . .
C23 Zr1 C28 C27 105.8(10) . .
C24 Zr1 C28 C27 -118.8(3) . .
C4 Zr1 C28 C27 136.8(2) . .
C29 Zr1 C28 C27 -113.7(3) . .
C22 Zr1 C28 C27 12.8(3) . .
C1 Zr1 C28 C27 54.2(2) . .
C26 C25 C29 C28 -2.3(4) . .
Zr1 C25 C29 C28 65.6(2) . .
C26 C25 C29 Zr1 -67.8(2) . .
C27 C28 C29 C25 2.4(3) . .
Zr1 C28 C29 C25 -65.0(2) . .
C27 C28 C29 Zr1 67.4(2) . .
C5 Zr1 C29 C25 -144.3(3) . .
C6 Zr1 C29 C25 -117.2(3) . .
C20 Zr1 C29 C25 -35.8(3) . .
C21 Zr1 C29 C25 -4.1(3) . .
C26 Zr1 C29 C25 37.7(2) . .
C23 Zr1 C29 C25 -73.3(4) . .
C24 Zr1 C29 C25 -67.0(3) . .
C4 Zr1 C29 C25 -170.5(2) . .
C28 Zr1 C29 C25 115.7(3) . .
C27 Zr1 C29 C25 78.0(3) . .
C22 Zr1 C29 C25 1.0(4) . .
C1 Zr1 C29 C25 101.9(3) . .
C5 Zr1 C29 C28 100.0(2) . .
C6 Zr1 C29 C28 127.1(2) . .
C20 Zr1 C29 C28 -151.5(2) . .
C25 Zr1 C29 C28 -115.7(3) . .
C21 Zr1 C29 C28 -119.8(2) . .
C26 Zr1 C29 C28 -78.0(2) . .
C23 Zr1 C29 C28 171.0(2) . .
C24 Zr1 C29 C28 177.3(2) . .
C4 Zr1 C29 C28 73.8(2) . .
C27 Zr1 C29 C28 -37.7(2) . .
C22 Zr1 C29 C28 -114.7(3) . .
C1 Zr1 C29 C28 -13.8(3) . .
C18 Si3 C6 C5 79.7(4) . .
C19 Si3 C6 C5 -40.8(4) . .
C17 Si3 C6 C5 -161.1(3) . .
C18 Si3 C6 Zr1 -104.9(3) . .
C19 Si3 C6 Zr1 134.6(3) . .
C17 Si3 C6 Zr1 14.3(3) . .
C20 Zr1 C6 C5 137.27(18) . .
C25 Zr1 C6 C5 -142.15(19) . .
C21 Zr1 C6 C5 130.22(18) . .
C26 Zr1 C6 C5 -136.66(18) . .
C23 Zr1 C6 C5 84.02(18) . .
C24 Zr1 C6 C5 109.87(19) . .
C4 Zr1 C6 C5 1.38(15) . .
C28 Zr1 C6 C5 -89.57(18) . .
C27 Zr1 C6 C5 -100.41(19) . .
C29 Zr1 C6 C5 -114.3(2) . .
C22 Zr1 C6 C5 93.42(19) . .
C1 Zr1 C6 C5 -3.0(2) . .
C5 Zr1 C6 Si3 -176.9(4) . .
C20 Zr1 C6 Si3 -39.6(3) . .
C25 Zr1 C6 Si3 41.0(3) . .
C21 Zr1 C6 Si3 -46.7(3) . .
C26 Zr1 C6 Si3 46.5(3) . .
C23 Zr1 C6 Si3 -92.9(3) . .
C24 Zr1 C6 Si3 -67.0(3) . .
C4 Zr1 C6 Si3 -175.5(3) . .
C28 Zr1 C6 Si3 93.5(3) . .
C27 Zr1 C6 Si3 82.7(3) . .
C29 Zr1 C6 Si3 68.8(3) . .
C22 Zr1 C6 Si3 -83.5(3) . .
C1 Zr1 C6 Si3 -179.89(19) . .
Si3 C6 C5 C4 172.5(4) . .
Zr1 C6 C5 C4 -4.9(5) . .
Si3 C6 C5 Zr1 177.3(3) . .
C20 Zr1 C5 C6 -45.97(19) . .
C25 Zr1 C5 C6 40.5(2) . .
C21 Zr1 C5 C6 -69.9(2) . .
C26 Zr1 C5 C6 61.7(2) . .
C23 Zr1 C5 C6 -95.12(18) . .
C24 Zr1 C5 C6 -63.31(18) . .
C4 Zr1 C5 C6 -177.7(3) . .
C28 Zr1 C5 C6 90.55(18) . .
C27 Zr1 C5 C6 97.96(19) . .
C29 Zr1 C5 C6 59.43(19) . .
C22 Zr1 C5 C6 -103.55(18) . .
C1 Zr1 C5 C6 178.05(16) . .
C6 Zr1 C5 C4 177.7(3) . .
C20 Zr1 C5 C4 131.71(16) . .
C25 Zr1 C5 C4 -141.83(16) . .
C21 Zr1 C5 C4 107.77(19) . .
C26 Zr1 C5 C4 -120.6(2) . .
C23 Zr1 C5 C4 82.56(16) . .
C24 Zr1 C5 C4 114.36(17) . .
C28 Zr1 C5 C4 -91.77(16) . .
C27 Zr1 C5 C4 -84.36(18) . .
C29 Zr1 C5 C4 -122.90(17) . .
C22 Zr1 C5 C4 74.13(17) . .
C1 Zr1 C5 C4 -4.28(17) . .
C6 C5 C4 C3 -170.1(5) . .
Zr1 C5 C4 C3 -175.0(4) . .
C6 C5 C4 Zr1 4.8(5) . .
C5 Zr1 C4 C3 175.7(4) . .
C6 Zr1 C4 C3 174.4(3) . .
C20 Zr1 C4 C3 113.1(3) . .
C25 Zr1 C4 C3 -132.7(3) . .
C21 Zr1 C4 C3 70.7(3) . .
C26 Zr1 C4 C3 -87.2(3) . .
C23 Zr1 C4 C3 80.9(3) . .
C24 Zr1 C4 C3 110.6(3) . .
C28 Zr1 C4 C3 -95.8(3) . .
C27 Zr1 C4 C3 -72.5(3) . .
C29 Zr1 C4 C3 -126.0(3) . .
C22 Zr1 C4 C3 58.0(3) . .
C1 Zr1 C4 C3 -8.2(3) . .
C6 Zr1 C4 C5 -1.32(15) . .
C20 Zr1 C4 C5 -62.60(19) . .
C25 Zr1 C4 C5 51.6(2) . .
C21 Zr1 C4 C5 -105.0(2) . .
C26 Zr1 C4 C5 97.1(3) . .
C23 Zr1 C4 C5 -94.78(17) . .
C24 Zr1 C4 C5 -65.12(17) . .
C28 Zr1 C4 C5 88.54(17) . .
C27 Zr1 C4 C5 111.82(16) . .
C29 Zr1 C4 C5 58.26(17) . .
C22 Zr1 C4 C5 -117.76(16) . .
C1 Zr1 C4 C5 176.05(16) . .
C5 C4 C3 B1 176.8(4) . .
Zr1 C4 C3 B1 4.3(4) . .
C5 C4 C3 Si2 -8.7(5) . .
Zr1 C4 C3 Si2 178.89(16) . .
C2 B1 C3 C4 5.1(3) . .
C31 B1 C3 C4 -108.7(2) . .
C41 B1 C3 C4 124.5(2) . .
C2 B1 C3 Si2 -168.68(17) . .
C31 B1 C3 Si2 77.6(3) . .
C41 B1 C3 Si2 -49.3(3) . .
C15 Si2 C3 C4 -73.5(3) . .
C16 Si2 C3 C4 167.2(2) . .
C14 Si2 C3 C4 45.8(2) . .
C15 Si2 C3 B1 100.2(3) . .
C16 Si2 C3 B1 -19.1(3) . .
C14 Si2 C3 B1 -140.5(2) . .
C3 B1 C2 C1 -147.3(14) . .
C31 B1 C2 C1 -26.3(15) . .
C41 B1 C2 C1 96.1(14) . .
B1 C2 C1 Si1 -35.4(16) . .
B1 C2 C1 Zr1 140.4(14) . .
C11 Si1 C1 C2 57.9(4) . .
C13 Si1 C1 C2 -179.7(4) . .
C12 Si1 C1 C2 -58.3(4) . .
C11 Si1 C1 Zr1 -116.6(2) . .
C13 Si1 C1 Zr1 5.9(3) . .
C12 Si1 C1 Zr1 127.3(2) . .
C5 Zr1 C1 C2 3.37(19) . .
C6 Zr1 C1 C2 5.0(2) . .
C20 Zr1 C1 C2 -128.01(18) . .
C25 Zr1 C1 C2 136.0(2) . .
C21 Zr1 C1 C2 -135.58(18) . .
C26 Zr1 C1 C2 145.17(18) . .
C23 Zr1 C1 C2 -82.52(18) . .
C24 Zr1 C1 C2 -91.19(19) . .
C4 Zr1 C1 C2 1.14(17) . .
C28 Zr1 C1 C2 92.46(18) . .
C27 Zr1 C1 C2 119.7(2) . .
C29 Zr1 C1 C2 99.6(2) . .
C22 Zr1 C1 C2 -108.9(2) . .
C5 Zr1 C1 Si1 179.93(15) . .
C6 Zr1 C1 Si1 -178.44(14) . .
C20 Zr1 C1 Si1 48.5(2) . .
C25 Zr1 C1 Si1 -47.5(2) . .
C21 Zr1 C1 Si1 40.97(17) . .
C26 Zr1 C1 Si1 -38.28(18) . .
C23 Zr1 C1 Si1 94.04(17) . .
C24 Zr1 C1 Si1 85.36(19) . .
C4 Zr1 C1 Si1 177.70(17) . .
C28 Zr1 C1 Si1 -90.99(17) . .
C27 Zr1 C1 Si1 -63.77(18) . .
C29 Zr1 C1 Si1 -83.8(2) . .
C22 Zr1 C1 Si1 67.69(18) . .
C3 B1 C41 C42 -61.1(3) . .
C2 B1 C41 C42 54.4(3) . .
C31 B1 C41 C42 171.2(2) . .
C3 B1 C41 C46 109.7(3) . .
C2 B1 C41 C46 -134.7(3) . .
C31 B1 C41 C46 -17.9(3) . .
C46 C41 C42 F42 -179.0(2) . .
B1 C41 C42 F42 -7.0(4) . .
C46 C41 C42 C43 -0.9(4) . .
B1 C41 C42 C43 171.1(3) . .
F42 C42 C43 F43 0.4(4) . .
C41 C42 C43 F43 -177.7(3) . .
F42 C42 C43 C44 179.2(3) . .
C41 C42 C43 C44 1.1(4) . .
F43 C43 C44 F44 -1.6(4) . .
C42 C43 C44 F44 179.6(3) . .
F43 C43 C44 C45 178.7(3) . .
C42 C43 C44 C45 -0.1(4) . .
F44 C44 C45 F45 -0.6(4) . .
C43 C44 C45 F45 179.1(3) . .
F44 C44 C45 C46 179.4(3) . .
C43 C44 C45 C46 -0.9(4) . .
F45 C45 C46 F46 2.1(4) . .
C44 C45 C46 F46 -177.9(3) . .
F45 C45 C46 C41 -178.9(2) . .
C44 C45 C46 C41 1.1(4) . .
C42 C41 C46 F46 178.8(2) . .
B1 C41 C46 F46 7.4(4) . .
C42 C41 C46 C45 -0.2(4) . .
B1 C41 C46 C45 -171.6(2) . .
C3 B1 C31 C36 -178.9(2) . .
C2 B1 C31 C36 66.2(3) . .
C41 B1 C31 C36 -55.1(3) . .
C3 B1 C31 C32 4.7(3) . .
C2 B1 C31 C32 -110.2(3) . .
C41 B1 C31 C32 128.5(3) . .
C36 C31 C32 F32 -178.6(2) . .
B1 C31 C32 F32 -2.0(4) . .
C36 C31 C32 C33 2.0(4) . .
B1 C31 C32 C33 178.6(2) . .
F32 C32 C33 F33 -0.7(4) . .
C31 C32 C33 F33 178.7(3) . .
F32 C32 C33 C34 179.7(3) . .
C31 C32 C33 C34 -0.9(4) . .
F33 C33 C34 F34 -1.5(5) . .
C32 C33 C34 F34 178.1(3) . .
F33 C33 C34 C35 179.9(3) . .
C32 C33 C34 C35 -0.5(5) . .
F34 C34 C35 F35 -0.1(5) . .
C33 C34 C35 F35 178.5(3) . .
F34 C34 C35 C36 -178.0(3) . .
C33 C34 C35 C36 0.6(5) . .
F35 C35 C36 F36 1.3(4) . .
C34 C35 C36 F36 179.1(3) . .
F35 C35 C36 C31 -177.2(3) . .
C34 C35 C36 C31 0.7(5) . .
C32 C31 C36 F36 179.7(2) . .
B1 C31 C36 F36 2.9(4) . .
C32 C31 C36 C35 -1.9(4) . .
B1 C31 C36 C35 -178.7(3) . .
C56 C51 C52 C53 -1.1(8) . .
C51 C52 C53 C54 0.0(8) . .
C52 C53 C54 C55 0.5(7) . .
C53 C54 C55 C56 0.2(7) . .
C54 C55 C56 C51 -1.3(8) . .
C52 C51 C56 C55 1.7(8) . .
C63 C61 C62 C63 2.3(10) 2_576 .
C61 C62 C63 C61 -2.3(10) . 2_576
