#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:29:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178784 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/38/4103890.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_4103890
loop_
_publ_author_name
'Juri Ugolotti'
'Gerald Kehr'
'Roland Fröhlich'
'Stefan Grimme'
'Gerhard Erker'
_publ_section_title
;
 Five-Membered Zirconacycloallenoids: Synthesis and Characterization of
 Members of a Unique Class of Internally Metal-Stabilized Bent Allenoid
 Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1996
_journal_page_last               2007
_journal_paper_doi               10.1021/ja8084302
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C34 H33 B F10 Si2 Zr'
_chemical_formula_weight         789.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   'at B1 from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.946(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0841(3)
_cell_length_b                   15.8190(5)
_cell_length_c                   11.5732(4)
_cell_measurement_reflns_used    3269
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     1783.70(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12284
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+1.4024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3035
_reflns_number_total             4394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8084302_si_004.cif
_cod_data_source_block           erk4560
_cod_original_cell_volume        1783.7(1)
_cod_database_code               4103890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Zr Zr -0.03162(5) 0.2500 0.39032(4) 0.02862(16) Uani 1 2 d S
B1 B 0.2404(6) 0.2500 0.5488(5) 0.0315(12) Uani 1 2 d S
H1 H 0.124(5) 0.2500 0.554(4) 0.038 Uiso 1 2 d S
C1 C 0.2220(5) 0.2500 0.4078(4) 0.0330(11) Uani 1 2 d S
C2 C 0.2053(5) 0.2500 0.3005(5) 0.0338(11) Uani 1 2 d S
Si11 Si 0.25312(16) 0.2500 0.15482(13) 0.0433(4) Uani 1 2 d S
C12 C 0.1902(5) 0.3468(3) 0.0672(4) 0.0625(13) Uani 1 1 d .
H12A H 0.2310 0.3962 0.1123 0.094 Uiso 1 1 calc R
H12B H 0.0911 0.3498 0.0516 0.094 Uiso 1 1 calc R
H12C H 0.2157 0.3449 -0.0080 0.094 Uiso 1 1 calc R
C13 C 0.4449(7) 0.2500 0.2055(6) 0.0619(18) Uani 1 2 d S
H13A H 0.4760 0.3011 0.2508 0.093 Uiso 0.50 1 calc PR
H13B H 0.4825 0.2479 0.1364 0.093 Uiso 1 2 calc SR
H13C H 0.4757 0.2010 0.2557 0.093 Uiso 0.50 1 calc PR
C3 C -0.0862(5) 0.2500 0.1877(5) 0.0362(12) Uani 1 2 d S
C4 C -0.1342(6) 0.2500 0.0807(5) 0.0420(13) Uani 1 2 d S
Si41 Si -0.2228(2) 0.2500 -0.07764(17) 0.0876(8) Uani 1 2 d S
C42 C -0.1765(9) 0.1560(7) -0.1499(7) 0.192(4) Uani 1 1 d U
H42A H -0.2310 0.1537 -0.2322 0.288 Uiso 1 1 calc R
H42B H -0.1940 0.1059 -0.1076 0.288 Uiso 1 1 calc R
H42C H -0.0799 0.1583 -0.1482 0.288 Uiso 1 1 calc R
C43 C -0.4083(7) 0.2500 -0.0956(6) 0.074(2) Uani 1 2 d S
H43A H -0.4552 0.2500 -0.1801 0.111 Uiso 1 2 calc SR
H43B H -0.4340 0.3001 -0.0581 0.111 Uiso 0.50 1 calc PR
H43C H -0.4340 0.1999 -0.0581 0.111 Uiso 0.50 1 calc PR
C21 C 0.3197(4) 0.1661(2) 0.6149(3) 0.0344(8) Uani 1 1 d .
C22 C 0.4309(4) 0.1288(3) 0.5833(4) 0.0469(10) Uani 1 1 d .
F22 F 0.4733(3) 0.15923(18) 0.4905(3) 0.0697(8) Uani 1 1 d .
C23 C 0.5034(4) 0.0615(3) 0.6439(5) 0.0574(12) Uani 1 1 d .
F23 F 0.6100(3) 0.0289(2) 0.6096(3) 0.0882(10) Uani 1 1 d .
C24 C 0.4668(5) 0.0292(3) 0.7412(4) 0.0587(12) Uani 1 1 d .
F24 F 0.5366(3) -0.03705(17) 0.8016(3) 0.0904(10) Uani 1 1 d .
C25 C 0.3591(5) 0.0634(3) 0.7760(4) 0.0484(10) Uani 1 1 d .
F25 F 0.3251(3) 0.03140(16) 0.8722(2) 0.0734(8) Uani 1 1 d .
C26 C 0.2886(4) 0.1298(2) 0.7131(3) 0.0393(9) Uani 1 1 d .
F26 F 0.1835(3) 0.16078(15) 0.7524(2) 0.0570(7) Uani 1 1 d .
C50 C -0.0604(4) 0.0910(2) 0.3430(4) 0.0459(10) Uani 1 1 d .
C51 C 0.0027(5) 0.1007(3) 0.4650(4) 0.0556(12) Uani 1 1 d .
H51 H 0.0924 0.0834 0.5036 0.067 Uiso 1 1 calc R
C52 C -0.0887(6) 0.1401(3) 0.5204(4) 0.0651(14) Uani 1 1 d .
H52 H -0.0712 0.1543 0.6018 0.078 Uiso 1 1 calc R
C53 C -0.2089(5) 0.1544(3) 0.4342(5) 0.0624(13) Uani 1 1 d .
H53 H -0.2887 0.1789 0.4471 0.075 Uiso 1 1 calc R
C54 C -0.1925(4) 0.1264(2) 0.3246(4) 0.0485(10) Uani 1 1 d .
H54 H -0.2585 0.1304 0.2508 0.058 Uiso 1 1 calc R
C501 C -0.0021(6) 0.0482(3) 0.2525(5) 0.0734(16) Uani 1 1 d .
H50A H 0.0972 0.0520 0.2768 0.110 Uiso 1 1 calc R
H50B H -0.0363 0.0754 0.1755 0.110 Uiso 1 1 calc R
H50C H -0.0294 -0.0108 0.2464 0.110 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
_geom_angle_site_symmetry_3
C3 Zr C52 126.85(13) . 4_565
C3 Zr C52 126.85(13) . .
C52 Zr C52 89.8(3) 4_565 .
C3 Zr C53 102.43(16) . .
C52 Zr C53 90.63(18) 4_565 .
C52 Zr C53 32.22(16) . .
C3 Zr C53 102.43(16) . 4_565
C52 Zr C53 32.22(16) 4_565 4_565
C52 Zr C53 90.63(18) . 4_565
C53 Zr C53 74.8(2) . 4_565
C3 Zr C51 109.37(11) . 4_565
C52 Zr C51 32.65(16) 4_565 4_565
C52 Zr C51 119.16(19) . 4_565
C53 Zr C51 122.96(17) . 4_565
C53 Zr C51 53.17(16) 4_565 4_565
C3 Zr C51 109.37(11) . .
C52 Zr C51 119.16(19) 4_565 .
C52 Zr C51 32.65(16) . .
C53 Zr C51 53.17(16) . .
C53 Zr C51 122.96(17) 4_565 .
C51 Zr C51 140.7(2) 4_565 .
C3 Zr C1 93.09(17) . .
C52 Zr C1 110.13(16) 4_565 .
C52 Zr C1 110.13(16) . .
C53 Zr C1 138.78(13) . .
C53 Zr C1 138.78(13) 4_565 .
C51 Zr C1 85.70(11) 4_565 .
C51 Zr C1 85.70(11) . .
C3 Zr C54 73.93(13) . .
C52 Zr C54 119.77(18) 4_565 .
C52 Zr C54 53.50(15) . .
C53 Zr C54 32.19(15) . .
C53 Zr C54 95.31(16) 4_565 .
C51 Zr C54 148.48(15) 4_565 .
C51 Zr C54 52.87(13) . .
C1 Zr C54 125.78(11) . .
C3 Zr C54 73.93(13) . 4_565
C52 Zr C54 53.50(15) 4_565 4_565
C52 Zr C54 119.77(18) . 4_565
C53 Zr C54 95.31(16) . 4_565
C53 Zr C54 32.19(15) 4_565 4_565
C51 Zr C54 52.87(13) 4_565 4_565
C51 Zr C54 148.48(15) . 4_565
C1 Zr C54 125.78(11) . 4_565
C54 Zr C54 101.3(2) . 4_565
C3 Zr C50 78.21(10) . .
C52 Zr C50 142.03(17) 4_565 .
C52 Zr C50 53.80(15) . .
C53 Zr C50 53.34(15) . .
C53 Zr C50 126.10(15) 4_565 .
C51 Zr C50 172.42(15) 4_565 .
C51 Zr C50 31.94(14) . .
C1 Zr C50 94.22(10) . .
C54 Zr C50 32.05(13) . .
C54 Zr C50 131.53(14) 4_565 .
C3 Zr C50 78.21(10) . 4_565
C52 Zr C50 53.80(15) 4_565 4_565
C52 Zr C50 142.03(17) . 4_565
C53 Zr C50 126.10(15) . 4_565
C53 Zr C50 53.34(15) 4_565 4_565
C51 Zr C50 31.94(14) 4_565 4_565
C51 Zr C50 172.42(15) . 4_565
C1 Zr C50 94.22(10) . 4_565
C54 Zr C50 131.53(14) . 4_565
C54 Zr C50 32.05(13) 4_565 4_565
C50 Zr C50 155.3(2) . 4_565
C1 B1 C21 113.2(3) . 4_565
C1 B1 C21 113.2(3) . .
C21 B1 C21 108.6(4) 4_565 .
C1 B1 Zr 60.5(2) . .
C21 B1 Zr 124.7(2) 4_565 .
C21 B1 Zr 124.7(2) . .
C2 C1 B1 178.7(5) . .
C2 C1 Zr 92.8(3) . .
B1 C1 Zr 86.0(3) . .
C1 C2 Si11 157.8(4) . .
C1 C2 Zr 62.1(3) . .
Si11 C2 Zr 140.1(2) . .
C12 Si11 C12 111.2(3) 4_565 .
C12 Si11 C2 111.20(17) 4_565 .
C12 Si11 C2 111.20(17) . .
C12 Si11 C13 110.58(19) 4_565 .
C12 Si11 C13 110.58(19) . .
C2 Si11 C13 101.7(3) . .
C4 C3 Zr 170.8(5) . .
C3 C4 Si41 174.5(5) . .
C4 Si41 C42 110.1(3) . 4_565
C4 Si41 C42 110.1(3) . .
C42 Si41 C42 109.2(8) 4_565 .
C4 Si41 C43 109.7(3) . .
C42 Si41 C43 108.9(3) 4_565 .
C42 Si41 C43 108.9(3) . .
C26 C21 C22 114.1(3) . .
C26 C21 B1 122.4(4) . .
C22 C21 B1 123.3(4) . .
F22 C22 C23 116.6(4) . .
F22 C22 C21 120.1(3) . .
C23 C22 C21 123.4(4) . .
F23 C23 C24 120.4(4) . .
F23 C23 C22 120.5(5) . .
C24 C23 C22 119.1(4) . .
F24 C24 C25 120.2(5) . .
F24 C24 C23 119.9(4) . .
C25 C24 C23 119.9(4) . .
F25 C25 C24 119.2(4) . .
F25 C25 C26 121.4(4) . .
C24 C25 C26 119.4(4) . .
F26 C26 C25 116.5(4) . .
F26 C26 C21 119.4(3) . .
C25 C26 C21 124.1(4) . .
C51 C50 C54 105.9(4) . .
C51 C50 C501 126.9(4) . .
C54 C50 C501 127.1(4) . .
C51 C50 Zr 71.4(2) . .
C54 C50 Zr 72.2(2) . .
C501 C50 Zr 123.5(3) . .
C52 C51 C50 109.2(4) . .
C52 C51 Zr 71.9(3) . .
C50 C51 Zr 76.6(2) . .
C53 C52 C51 107.6(4) . .
C53 C52 Zr 75.0(3) . .
C51 C52 Zr 75.4(2) . .
C52 C53 C54 108.6(4) . .
C52 C53 Zr 72.7(2) . .
C54 C53 Zr 75.4(2) . .
C53 C54 C50 108.6(4) . .
C53 C54 Zr 72.4(2) . .
C50 C54 Zr 75.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr C3 2.266(5) .
Zr C52 2.464(4) 4_565
Zr C52 2.464(4) .
Zr C53 2.492(4) .
Zr C53 2.492(4) 4_565
Zr C51 2.508(4) 4_565
Zr C51 2.508(4) .
Zr C1 2.513(5) .
Zr C54 2.530(4) .
Zr C54 2.530(4) 4_565
Zr C50 2.574(4) .
Zr C50 2.574(4) 4_565
B1 C1 1.594(7) .
B1 C21 1.634(5) 4_565
B1 C21 1.634(5) .
C1 C2 1.209(7) .
C2 Si11 1.870(5) .
Si11 C12 1.855(5) 4_565
Si11 C12 1.855(5) .
Si11 C13 1.871(7) .
C3 C4 1.208(7) .
C4 Si41 1.820(6) .
Si41 C42 1.825(8) 4_565
Si41 C42 1.825(8) .
Si41 C43 1.827(7) .
C21 C26 1.380(5) .
C21 C22 1.397(5) .
C22 F22 1.343(5) .
C22 C23 1.378(6) .
C23 F23 1.341(5) .
C23 C24 1.370(7) .
C24 F24 1.352(5) .
C24 C25 1.364(6) .
C25 F25 1.346(5) .
C25 C26 1.368(5) .
C26 F26 1.349(4) .
C50 C51 1.400(6) .
C50 C54 1.410(6) .
C50 C501 1.489(6) .
C51 C52 1.398(7) .
C52 C53 1.375(7) .
C53 C54 1.393(6) .
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
C3 Zr B1 C1 0.0 . .
C52 Zr B1 C1 -135.02(13) 4_565 .
C52 Zr B1 C1 135.02(13) . .
C53 Zr B1 C1 136.01(14) . .
C53 Zr B1 C1 -136.01(14) 4_565 .
C51 Zr B1 C1 -103.85(13) 4_565 .
C51 Zr B1 C1 103.85(13) . .
C54 Zr B1 C1 98.68(16) . .
C54 Zr B1 C1 -98.68(16) 4_565 .
C50 Zr B1 C1 82.62(10) . .
C50 Zr B1 C1 -82.62(10) 4_565 .
C3 Zr B1 C21 99.1(4) . 4_565
C52 Zr B1 C21 -35.9(4) 4_565 4_565
C52 Zr B1 C21 -125.9(4) . 4_565
C53 Zr B1 C21 -124.9(3) . 4_565
C53 Zr B1 C21 -36.9(4) 4_565 4_565
C51 Zr B1 C21 -4.8(4) 4_565 4_565
C51 Zr B1 C21 -157.1(4) . 4_565
C1 Zr B1 C21 99.1(4) . 4_565
C54 Zr B1 C21 -162.2(3) . 4_565
C54 Zr B1 C21 0.4(5) 4_565 4_565
C50 Zr B1 C21 -178.3(4) . 4_565
C50 Zr B1 C21 16.5(4) 4_565 4_565
C3 Zr B1 C21 -99.1(4) . .
C52 Zr B1 C21 125.9(4) 4_565 .
C52 Zr B1 C21 35.9(4) . .
C53 Zr B1 C21 36.9(4) . .
C53 Zr B1 C21 124.9(3) 4_565 .
C51 Zr B1 C21 157.1(4) 4_565 .
C51 Zr B1 C21 4.8(4) . .
C1 Zr B1 C21 -99.1(4) . .
C54 Zr B1 C21 -0.4(5) . .
C54 Zr B1 C21 162.2(3) 4_565 .
C50 Zr B1 C21 -16.5(4) . .
C50 Zr B1 C21 178.3(4) 4_565 .
C21 B1 C1 C2 -118.0(3) 4_565 .
C21 B1 C1 C2 118.0(3) . .
Zr B1 C1 C2 0.00(3) . .
C21 B1 C1 Zr -118.0(3) 4_565 .
C21 B1 C1 Zr 118.0(3) . .
C3 Zr C1 C2 0.0 . .
C52 Zr C1 C2 -131.26(13) 4_565 .
C52 Zr C1 C2 131.26(13) . .
C53 Zr C1 C2 112.9(2) . .
C53 Zr C1 C2 -112.9(2) 4_565 .
C51 Zr C1 C2 -109.21(11) 4_565 .
C51 Zr C1 C2 109.21(11) . .
C54 Zr C1 C2 72.37(14) . .
C54 Zr C1 C2 -72.37(14) 4_565 .
C50 Zr C1 C2 78.40(10) . .
C50 Zr C1 C2 -78.40(10) 4_565 .
C3 Zr C1 B1 180.0 . .
C52 Zr C1 B1 48.74(13) 4_565 .
C52 Zr C1 B1 -48.74(13) . .
C53 Zr C1 B1 -67.1(2) . .
C53 Zr C1 B1 67.1(2) 4_565 .
C51 Zr C1 B1 70.79(11) 4_565 .
C51 Zr C1 B1 -70.79(11) . .
C54 Zr C1 B1 -107.63(14) . .
C54 Zr C1 B1 107.63(14) 4_565 .
C50 Zr C1 B1 -101.60(10) . .
C50 Zr C1 B1 101.60(10) 4_565 .
B1 C1 C2 Si11 180.00(3) . .
Zr C1 C2 Si11 180.000(2) . .
B1 C1 C2 Zr 0.00(3) . .
C3 Zr C2 C1 180.0 . .
C52 Zr C2 C1 59.60(15) 4_565 .
C52 Zr C2 C1 -59.60(15) . .
C53 Zr C2 C1 -98.2(2) . .
C53 Zr C2 C1 98.2(2) 4_565 .
C51 Zr C2 C1 70.75(10) 4_565 .
C51 Zr C2 C1 -70.75(10) . .
C54 Zr C2 C1 -121.34(11) . .
C54 Zr C2 C1 121.34(11) 4_565 .
C50 Zr C2 C1 -102.29(10) . .
C50 Zr C2 C1 102.29(10) 4_565 .
C3 Zr C2 Si11 0.0 . .
C52 Zr C2 Si11 -120.40(15) 4_565 .
C52 Zr C2 Si11 120.40(15) . .
C53 Zr C2 Si11 81.8(2) . .
C53 Zr C2 Si11 -81.8(2) 4_565 .
C51 Zr C2 Si11 -109.25(10) 4_565 .
C51 Zr C2 Si11 109.25(10) . .
C1 Zr C2 Si11 180.000(1) . .
C54 Zr C2 Si11 58.66(11) . .
C54 Zr C2 Si11 -58.66(11) 4_565 .
C50 Zr C2 Si11 77.71(10) . .
C50 Zr C2 Si11 -77.71(10) 4_565 .
C1 C2 Si11 C12 117.74(18) . 4_565
Zr C2 Si11 C12 -62.26(18) . 4_565
C1 C2 Si11 C12 -117.74(18) . .
Zr C2 Si11 C12 62.26(18) . .
C1 C2 Si11 C13 0.000(2) . .
Zr C2 Si11 C13 180.0 . .
C52 Zr C3 C4 -61.9(2) 4_565 .
C52 Zr C3 C4 61.9(2) . .
C53 Zr C3 C4 38.44(12) . .
C53 Zr C3 C4 -38.44(12) 4_565 .
C51 Zr C3 C4 -93.47(12) 4_565 .
C51 Zr C3 C4 93.47(12) . .
C1 Zr C3 C4 180.000(2) . .
C54 Zr C3 C4 53.57(11) . .
C54 Zr C3 C4 -53.57(11) 4_565 .
C50 Zr C3 C4 86.33(10) . .
C50 Zr C3 C4 -86.33(10) 4_565 .
Zr C3 C4 Si41 0.000(4) . .
C3 C4 Si41 C42 119.8(4) . 4_565
C3 C4 Si41 C42 -119.8(4) . .
C3 C4 Si41 C43 0.000(3) . .
C1 B1 C21 C26 -145.7(4) . .
C21 B1 C21 C26 87.8(5) 4_565 .
Zr B1 C21 C26 -76.5(4) . .
C1 B1 C21 C22 39.2(5) . .
C21 B1 C21 C22 -87.3(5) 4_565 .
Zr B1 C21 C22 108.4(4) . .
C26 C21 C22 F22 -178.8(4) . .
B1 C21 C22 F22 -3.3(6) . .
C26 C21 C22 C23 0.2(6) . .
B1 C21 C22 C23 175.6(4) . .
F22 C22 C23 F23 -0.5(6) . .
C21 C22 C23 F23 -179.5(4) . .
F22 C22 C23 C24 178.4(4) . .
C21 C22 C23 C24 -0.6(7) . .
F23 C23 C24 F24 -1.4(7) . .
C22 C23 C24 F24 179.8(4) . .
F23 C23 C24 C25 179.3(4) . .
C22 C23 C24 C25 0.5(7) . .
F24 C24 C25 F25 1.2(6) . .
C23 C24 C25 F25 -179.6(4) . .
F24 C24 C25 C26 -179.2(4) . .
C23 C24 C25 C26 0.1(7) . .
F25 C25 C26 F26 -0.2(6) . .
C24 C25 C26 F26 -179.9(4) . .
F25 C25 C26 C21 179.1(4) . .
C24 C25 C26 C21 -0.6(6) . .
C22 C21 C26 F26 179.7(3) . .
B1 C21 C26 F26 4.2(5) . .
C22 C21 C26 C25 0.4(5) . .
B1 C21 C26 C25 -175.1(4) . .
C3 Zr C50 C51 167.2(3) . .
C52 Zr C50 C51 -56.1(4) 4_565 .
C52 Zr C50 C51 -37.0(3) . .
C53 Zr C50 C51 -77.4(3) . .
C53 Zr C50 C51 -95.9(3) 4_565 .
C51 Zr C50 C51 -14.2(11) 4_565 .
C1 Zr C50 C51 74.9(3) . .
C54 Zr C50 C51 -114.3(4) . .
C54 Zr C50 C51 -137.0(3) 4_565 .
C50 Zr C50 C51 -175.4(4) 4_565 .
C3 Zr C50 C54 -78.5(3) . .
C52 Zr C50 C54 58.3(4) 4_565 .
C52 Zr C50 C54 77.3(3) . .
C53 Zr C50 C54 36.9(3) . .
C53 Zr C50 C54 18.4(3) 4_565 .
C51 Zr C50 C54 100.1(11) 4_565 .
C51 Zr C50 C54 114.3(4) . .
C1 Zr C50 C54 -170.8(3) . .
C54 Zr C50 C54 -22.7(3) 4_565 .
C50 Zr C50 C54 -61.1(5) 4_565 .
C3 Zr C50 C501 44.7(4) . .
C52 Zr C50 C501 -178.5(4) 4_565 .
C52 Zr C50 C501 -159.5(5) . .
C53 Zr C50 C501 160.2(5) . .
C53 Zr C50 C501 141.6(4) 4_565 .
C51 Zr C50 C501 -136.7(10) 4_565 .
C51 Zr C50 C501 -122.4(5) . .
C1 Zr C50 C501 -47.5(4) . .
C54 Zr C50 C501 123.2(5) . .
C54 Zr C50 C501 100.5(4) 4_565 .
C50 Zr C50 C501 62.2(7) 4_565 .
C54 C50 C51 C52 0.6(4) . .
C501 C50 C51 C52 -176.5(4) . .
Zr C50 C51 C52 65.1(3) . .
C54 C50 C51 Zr -64.5(3) . .
C501 C50 C51 Zr 118.4(4) . .
C3 Zr C51 C52 -129.0(3) . .
C52 Zr C51 C52 28.5(2) 4_565 .
C53 Zr C51 C52 -37.8(3) . .
C53 Zr C51 C52 -9.0(3) 4_565 .
C51 Zr C51 C52 61.3(5) 4_565 .
C1 Zr C51 C52 139.2(3) . .
C54 Zr C51 C52 -78.4(3) . .
C54 Zr C51 C52 -38.3(4) 4_565 .
C50 Zr C51 C52 -115.7(4) . .
C50 Zr C51 C52 49.5(12) 4_565 .
C3 Zr C51 C50 -13.3(3) . .
C52 Zr C51 C50 144.2(3) 4_565 .
C52 Zr C51 C50 115.7(4) . .
C53 Zr C51 C50 77.9(3) . .
C53 Zr C51 C50 106.7(3) 4_565 .
C51 Zr C51 C50 177.1(2) 4_565 .
C1 Zr C51 C50 -105.1(3) . .
C54 Zr C51 C50 37.3(2) . .
C54 Zr C51 C50 77.4(4) 4_565 .
C50 Zr C51 C50 165.2(11) 4_565 .
C50 C51 C52 C53 0.6(5) . .
Zr C51 C52 C53 68.8(3) . .
C50 C51 C52 Zr -68.2(3) . .
C3 Zr C52 C53 -46.8(4) . .
C52 Zr C52 C53 91.5(3) 4_565 .
C53 Zr C52 C53 59.3(3) 4_565 .
C51 Zr C52 C53 106.4(3) 4_565 .
C51 Zr C52 C53 -113.1(4) . .
C1 Zr C52 C53 -157.1(3) . .
C54 Zr C52 C53 -36.8(3) . .
C54 Zr C52 C53 44.9(3) 4_565 .
C50 Zr C52 C53 -76.9(3) . .
C50 Zr C52 C53 76.3(4) 4_565 .
C3 Zr C52 C51 66.3(3) . .
C52 Zr C52 C51 -155.4(2) 4_565 .
C53 Zr C52 C51 113.1(4) . .
C53 Zr C52 C51 172.4(3) 4_565 .
C51 Zr C52 C51 -140.4(3) 4_565 .
C1 Zr C52 C51 -43.9(3) . .
C54 Zr C52 C51 76.3(3) . .
C54 Zr C52 C51 158.1(2) 4_565 .
C50 Zr C52 C51 36.2(2) . .
C50 Zr C52 C51 -170.6(2) 4_565 .
C51 C52 C53 C54 -1.6(5) . .
Zr C52 C53 C54 67.5(3) . .
C51 C52 C53 Zr -69.0(3) . .
C3 Zr C53 C52 143.3(3) . .
C52 Zr C53 C52 -88.6(4) 4_565 .
C53 Zr C53 C52 -117.0(3) 4_565 .
C51 Zr C53 C52 -93.5(3) 4_565 .
C51 Zr C53 C52 38.3(3) . .
C1 Zr C53 C52 33.7(4) . .
C54 Zr C53 C52 115.2(4) . .
C54 Zr C53 C52 -142.0(3) 4_565 .
C50 Zr C53 C52 78.5(3) . .
C50 Zr C53 C52 -132.3(3) 4_565 .
C3 Zr C53 C54 28.1(3) . .
C52 Zr C53 C54 156.2(3) 4_565 .
C52 Zr C53 C54 -115.2(4) . .
C53 Zr C53 C54 127.8(2) 4_565 .
C51 Zr C53 C54 151.3(3) 4_565 .
C51 Zr C53 C54 -76.9(3) . .
C1 Zr C53 C54 -81.5(4) . .
C54 Zr C53 C54 102.8(3) 4_565 .
C50 Zr C53 C54 -36.8(2) . .
C50 Zr C53 C54 112.5(3) 4_565 .
C52 C53 C54 C50 2.0(5) . .
Zr C53 C54 C50 67.7(3) . .
C52 C53 C54 Zr -65.7(3) . .
C51 C50 C54 C53 -1.6(4) . .
C501 C50 C54 C53 175.6(4) . .
Zr C50 C54 C53 -65.5(3) . .
C51 C50 C54 Zr 63.9(3) . .
C501 C50 C54 Zr -118.9(4) . .
C3 Zr C54 C53 -151.4(3) . .
C52 Zr C54 C53 -27.8(3) 4_565 .
C52 Zr C54 C53 36.9(3) . .
C53 Zr C54 C53 -50.0(3) 4_565 .
C51 Zr C54 C53 -50.4(4) 4_565 .
C51 Zr C54 C53 78.0(3) . .
C1 Zr C54 C53 126.5(3) . .
C54 Zr C54 C53 -82.0(3) 4_565 .
C50 Zr C54 C53 115.2(4) . .
C50 Zr C54 C53 -94.0(3) 4_565 .
C3 Zr C54 C50 93.4(3) . .
C52 Zr C54 C50 -142.9(3) 4_565 .
C52 Zr C54 C50 -78.3(3) . .
C53 Zr C54 C50 -115.2(4) . .
C53 Zr C54 C50 -165.2(3) 4_565 .
C51 Zr C54 C50 -165.6(3) 4_565 .
C51 Zr C54 C50 -37.2(3) . .
C1 Zr C54 C50 11.4(3) . .
C54 Zr C54 C50 162.85(19) 4_565 .
C50 Zr C54 C50 150.8(3) 4_565 .
