#------------------------------------------------------------------------------
#$Date: 2019-11-26 16:38:43 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/94/4089455.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_4089455
loop_
_publ_author_name
'Pritchard, Victoria E.'
'Thorp-Greenwood, Flora L.'
'Balasingham, Rebeca G.'
'Williams, Catrin F.'
'Kariuki, Benson M.'
'Platts, James A.'
'Hallett, Andrew J.'
'Coogan, Michael P.'
_publ_section_title
;
 Simple Polyphenyl Zirconium and Hafnium Metallocene Room-Temperature
 Lumophores for Cell Imaging
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3566
_journal_paper_doi               10.1021/om400212y
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         Ph4Cp2ZrCl2
_chemical_formula_sum            'C124 H99 Cl7 Zr2'
_chemical_formula_weight         2019.62
_chemical_name_common            Ph4Cp2ZrCl2
_chemical_name_systematic
;
 bis tetraphenylCp Zirconocene
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.45
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.398
_cell_length_b                   12.412
_cell_length_c                   38.241
_cell_measurement_reflns_used    15711
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.91
_cell_volume                     10195.988
_computing_cell_refinement
'DENZO (Otowinoski & MInor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        '(Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker-Nonius Roper CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_sigmaI/netI    0.1878
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            68243
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00070(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         17120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1203P)²+19.7258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2635
_reflns_number_gt                9067
_reflns_number_total             17120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400212y_si_001.cif
_cod_data_source_block           Ph4Cp2ZrCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        10195.9
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4089455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.31570(4) 0.75780(6) 0.07646(2) 0.0192(2) Uani 1 1 d .
Zr2 Zr 0.86728(4) 1.28101(6) 0.15561(2) 0.0205(3) Uani 1 1 d .
Cl3 Cl 0.37711(10) 0.61917(16) 0.11360(6) 0.0254(5) Uani 1 1 d .
Cl4 Cl 0.81581(10) 1.33200(16) 0.09334(6) 0.0266(5) Uani 1 1 d .
Cl5 Cl 0.90254(11) 1.10335(16) 0.14442(6) 0.0284(6) Uani 1 1 d .
Cl6 Cl 0.37016(11) 0.91488(16) 0.10653(6) 0.0295(6) Uani 1 1 d .
Cl7 Cl 0.08419(12) 0.7339(2) 0.10540(8) 0.0520(8) Uani 1 1 d .
Cl8 Cl -0.00292(14) 0.9083(2) 0.10209(9) 0.0596(8) Uani 1 1 d .
Cl9 Cl -0.01526(15) 0.7686(3) 0.03989(9) 0.0723(10) Uani 1 1 d .
C1 C 0.9269(4) 1.4336(6) 0.1906(2) 0.023(2) Uani 1 1 d .
C2 C 0.8766(4) 1.5776(6) 0.1000(2) 0.024(2) Uani 1 1 d .
H2 H 0.8733 1.5182 0.0839 0.029 Uiso 1 1 calc R
C3 C 0.3439(4) 0.5332(6) 0.0189(2) 0.0194(19) Uani 1 1 d .
C4 C 0.2038(4) 0.8954(7) -0.0285(2) 0.024(2) Uani 1 1 d .
H4 H 0.1971 0.8260 -0.0394 0.029 Uiso 1 1 calc R
C5 C 0.9268(4) 1.4595(6) 0.1545(2) 0.0185(19) Uani 1 1 d .
C6 C 0.8866(5) 1.7554(7) 0.1459(3) 0.035(2) Uani 1 1 d .
H6 H 0.8910 1.8152 0.1619 0.041 Uiso 1 1 calc R
C7 C 0.8595(5) 1.1069(7) 0.2624(2) 0.034(2) Uani 1 1 d .
H7 H 0.8525 1.1760 0.2712 0.040 Uiso 1 1 calc R
C8 C 1.0434(4) 1.2380(6) 0.1749(2) 0.022(2) Uani 1 1 d .
C9 C 0.1600(4) 0.9739(6) -0.0413(2) 0.028(2) Uani 1 1 d .
H9 H 0.1238 0.9586 -0.0607 0.033 Uiso 1 1 calc R
C10 C 0.2194(4) 0.8495(6) 0.0885(2) 0.022(2) Uani 1 1 d .
C11 C 0.1991(4) 0.5688(6) 0.0515(2) 0.020(2) Uani 1 1 d .
C12 C 0.9783(4) 1.3800(7) 0.1071(2) 0.023(2) Uani 1 1 d .
C13 C 0.4066(4) 0.9304(6) 0.0271(2) 0.019(2) Uani 1 1 d .
C14 C 0.3833(4) 0.4651(6) 0.0437(2) 0.026(2) Uani 1 1 d .
H14 H 0.4111 0.4943 0.0652 0.031 Uiso 1 1 calc R
C15 C 0.2654(4) 1.0174(6) 0.0149(2) 0.023(2) Uani 1 1 d .
H15 H 0.3016 1.0331 0.0342 0.027 Uiso 1 1 calc R
C16 C 0.2219(4) 1.0963(6) 0.0023(2) 0.026(2) Uani 1 1 d .
H16 H 0.2281 1.1660 0.0130 0.032 Uiso 1 1 calc R
C17 C 0.4962(4) 0.7171(6) 0.0859(2) 0.023(2) Uani 1 1 d .
H17 H 0.4787 0.7571 0.1018 0.028 Uiso 1 1 calc R
C18 C 0.2144(4) 0.6698(6) 0.0736(2) 0.0170(19) Uani 1 1 d .
C19 C 0.2011(4) 0.7766(6) 0.0587(2) 0.022(2) Uani 1 1 d .
C20 C 0.9026(4) 1.5637(6) 0.1376(2) 0.020(2) Uani 1 1 d .
C21 C 0.2867(4) 0.7128(6) 0.0098(2) 0.0181(19) Uani 1 1 d .
C22 C 0.3926(4) 0.7263(6) 0.0369(2) 0.0184(19) Uani 1 1 d .
C23 C 0.4598(4) 0.6940(6) 0.0506(2) 0.019(2) Uani 1 1 d .
C24 C 0.3829(4) 0.3539(6) 0.0377(3) 0.026(2) Uani 1 1 d .
H24 H 0.4098 0.3080 0.0550 0.031 Uiso 1 1 calc R
C25 C 0.2979(4) 0.5809(7) 0.1703(2) 0.027(2) Uani 1 1 d .
H25 H 0.3300 0.6334 0.1747 0.033 Uiso 1 1 calc R
C26 C 0.2626(4) 0.8331(6) 0.1592(2) 0.022(2) Uani 1 1 d .
C27 C 0.2451(4) 0.7894(6) 0.1206(2) 0.0198(19) Uani 1 1 d .
C28 C 1.0958(4) 1.2541(7) 0.2048(2) 0.028(2) Uani 1 1 d .
H28 H 1.0933 1.3041 0.2231 0.034 Uiso 1 1 calc R
C29 C 0.2337(4) 0.4746(6) 0.0614(2) 0.022(2) Uani 1 1 d .
H29 H 0.2692 0.4748 0.0821 0.026 Uiso 1 1 calc R
C30 C 0.3043(4) 0.4898(6) -0.0129(2) 0.023(2) Uani 1 1 d .
H30 H 0.2776 0.5360 -0.0303 0.027 Uiso 1 1 calc R
C31 C 0.8784(5) 0.9069(7) 0.2373(3) 0.033(2) Uani 1 1 d .
H31 H 0.8845 0.8375 0.2284 0.040 Uiso 1 1 calc R
C32 C 0.4876(4) 1.0624(7) 0.0514(3) 0.028(2) Uani 1 1 d .
H32 H 0.5201 1.0888 0.0712 0.034 Uiso 1 1 calc R
C33 C 0.8547(4) 0.9894(7) 0.2128(2) 0.029(2) Uani 1 1 d .
H33 H 0.8450 0.9757 0.1874 0.034 Uiso 1 1 calc R
C34 C 0.9581(4) 1.2996(7) 0.0806(2) 0.024(2) Uani 1 1 d .
H34 H 0.9313 1.2443 0.0844 0.029 Uiso 1 1 calc R
C35 C 1.0163(4) 1.4610(7) 0.1000(2) 0.025(2) Uani 1 1 d .
H35 H 1.0302 1.5175 0.1171 0.030 Uiso 1 1 calc R
C36 C 0.3420(4) 0.6523(6) 0.0237(2) 0.019(2) Uani 1 1 d .
C37 C 0.9614(4) 1.3803(6) 0.1419(2) 0.022(2) Uani 1 1 d .
C38 C 0.9831(4) 1.3636(9) 0.2692(2) 0.036(2) Uani 1 1 d .
H38 H 0.9731 1.4378 0.2651 0.044 Uiso 1 1 calc R
C39 C 0.1474(4) 0.5664(7) 0.0202(2) 0.023(2) Uani 1 1 d .
H39 H 0.1237 0.6300 0.0125 0.028 Uiso 1 1 calc R
C40 C 0.9766(4) 1.2995(7) 0.0491(2) 0.028(2) Uani 1 1 d .
H40 H 0.9632 1.2436 0.0317 0.033 Uiso 1 1 calc R
C41 C 0.2167(4) 0.3804(7) 0.0414(2) 0.028(2) Uani 1 1 d .
H41 H 0.2410 0.3170 0.0481 0.034 Uiso 1 1 calc R
C42 C 0.2572(4) 0.9132(6) -0.0005(2) 0.022(2) Uani 1 1 d .
C43 C 0.8599(4) 1.7698(7) 0.1092(3) 0.031(2) Uani 1 1 d .
H43 H 0.8449 1.8385 0.0996 0.037 Uiso 1 1 calc R
C44 C 1.0342(4) 1.4598(7) 0.0680(2) 0.029(2) Uani 1 1 d .
H44 H 1.0605 1.5151 0.0637 0.034 Uiso 1 1 calc R
C45 C 0.6434(4) 1.3565(6) 0.1376(2) 0.028(2) Uani 1 1 d .
H45 H 0.6523 1.3825 0.1619 0.034 Uiso 1 1 calc R
C46 C 0.4556(4) 0.9694(6) 0.0551(2) 0.023(2) Uani 1 1 d .
H46 H 0.4677 0.9313 0.0775 0.027 Uiso 1 1 calc R
C47 C 0.7559(4) 1.5347(7) 0.1512(3) 0.028(2) Uani 1 1 d .
H47 H 0.7469 1.5013 0.1280 0.034 Uiso 1 1 calc R
C48 C 0.8451(4) 1.0908(6) 0.2248(2) 0.023(2) Uani 1 1 d .
C49 C 0.5480(4) 0.6052(7) 0.0393(3) 0.028(2) Uani 1 1 d .
H49 H 0.5662 0.5689 0.0230 0.033 Uiso 1 1 calc R
C50 C 0.2008(4) 0.9660(6) 0.0856(2) 0.023(2) Uani 1 1 d .
C51 C 0.1308(4) 0.4714(7) 0.0004(2) 0.027(2) Uani 1 1 d .
H51 H 0.0964 0.4700 -0.0208 0.033 Uiso 1 1 calc R
C52 C 0.9074(4) 1.6548(7) 0.1599(2) 0.029(2) Uani 1 1 d .
H52 H 0.9254 1.6473 0.1854 0.035 Uiso 1 1 calc R
C53 C 0.4244(4) 1.0783(7) -0.0102(3) 0.027(2) Uani 1 1 d .
H53 H 0.4133 1.1154 -0.0329 0.032 Uiso 1 1 calc R
C54 C 0.3023(5) 0.4978(7) 0.1948(3) 0.037(3) Uani 1 1 d .
H54 H 0.3366 0.4946 0.2161 0.045 Uiso 1 1 calc R
C55 C 0.8264(4) 1.2908(7) 0.2093(2) 0.023(2) Uani 1 1 d .
C56 C 1.0145(4) 1.3805(7) 0.0428(2) 0.028(2) Uani 1 1 d .
H56 H 1.0268 1.3810 0.0210 0.034 Uiso 1 1 calc R
C57 C 0.3429(4) 0.3112(7) 0.0061(3) 0.034(3) Uani 1 1 d .
H57 H 0.3422 0.2357 0.0018 0.041 Uiso 1 1 calc R
C58 C 0.2402(4) 0.6767(6) 0.1121(2) 0.021(2) Uani 1 1 d .
C59 C 0.5569(4) 0.6829(7) 0.0981(3) 0.029(2) Uani 1 1 d .
H59 H 0.5808 0.6981 0.1224 0.034 Uiso 1 1 calc R
C60 C 0.4870(4) 0.6368(6) 0.0278(2) 0.021(2) Uani 1 1 d .
H60 H 0.4628 0.6194 0.0038 0.026 Uiso 1 1 calc R
C61 C 0.7622(4) 1.6948(7) 0.1870(3) 0.040(3) Uani 1 1 d .
H61 H 0.7582 1.7708 0.1881 0.048 Uiso 1 1 calc R
C62 C 1.0496(5) 1.1628(7) 0.1487(3) 0.032(2) Uani 1 1 d .
H62 H 1.0152 1.1485 0.1281 0.039 Uiso 1 1 calc R
C63 C 0.7495(4) 1.2801(7) 0.1546(2) 0.021(2) Uani 1 1 d .
C64 C 0.2472(4) 0.5897(6) 0.1394(2) 0.023(2) Uani 1 1 d .
C65 C 0.8552(4) 1.6805(7) 0.0862(3) 0.028(2) Uani 1 1 d .
H65 H 0.8372 1.6893 0.0607 0.034 Uiso 1 1 calc R
C66 C 0.9890(4) 1.3086(6) 0.1723(2) 0.020(2) Uani 1 1 d .
C67 C 0.5854(4) 1.3733(7) 0.1137(3) 0.028(2) Uani 1 1 d .
H67 H 0.5548 1.4120 0.1214 0.034 Uiso 1 1 calc R
C68 C 0.7499(4) 1.0364(6) 0.1142(2) 0.026(2) Uani 1 1 d .
H68 H 0.7786 1.0713 0.1038 0.031 Uiso 1 1 calc R
C69 C 0.3932(4) 0.9864(6) -0.0060(2) 0.022(2) Uani 1 1 d .
H69 H 0.3614 0.9597 -0.0262 0.026 Uiso 1 1 calc R
C70 C 0.1651(4) 0.3792(7) 0.0121(3) 0.034(2) Uani 1 1 d .
H70 H 0.1525 0.3135 -0.0006 0.041 Uiso 1 1 calc R
C71 C 0.7411(4) 1.0742(6) 0.1468(2) 0.023(2) Uani 1 1 d .
C72 C 0.7720(4) 1.1745(7) 0.1651(2) 0.021(2) Uani 1 1 d .
C73 C 0.2135(5) 1.1525(8) 0.1042(3) 0.041(3) Uani 1 1 d .
H73 H 0.2374 1.2071 0.1194 0.050 Uiso 1 1 calc R
C74 C 0.1996(4) 0.5109(6) 0.1336(2) 0.024(2) Uani 1 1 d .
H74 H 0.1640 0.5155 0.1131 0.028 Uiso 1 1 calc R
C75 C 0.2362(4) 1.0459(6) 0.1071(3) 0.029(2) Uani 1 1 d .
H75 H 0.2755 1.0290 0.1236 0.035 Uiso 1 1 calc R
C76 C 0.6680(5) 0.9307(8) 0.1441(3) 0.044(3) Uani 1 1 d .
H76 H 0.6404 0.8932 0.1546 0.053 Uiso 1 1 calc R
C77 C 0.6150(4) 1.2825(7) 0.0671(3) 0.029(2) Uani 1 1 d .
H77 H 0.6051 1.2585 0.0425 0.034 Uiso 1 1 calc R
C78 C 0.7817(4) 1.6351(7) 0.2184(3) 0.040(3) Uani 1 1 d .
H78 H 0.7899 1.6698 0.2414 0.048 Uiso 1 1 calc R
C79 C 0.8932(5) 0.9246(7) 0.2743(3) 0.038(3) Uani 1 1 d .
H79 H 0.9098 0.8681 0.2910 0.046 Uiso 1 1 calc R
C80 C 0.2566(5) 0.4188(7) 0.1884(3) 0.038(3) Uani 1 1 d .
H80 H 0.2604 0.3595 0.2045 0.046 Uiso 1 1 calc R
C81 C 0.7839(4) 1.3531(6) 0.1812(2) 0.021(2) Uani 1 1 d .
C82 C 0.1582(6) 1.1780(8) 0.0802(3) 0.043(3) Uani 1 1 d .
H82 H 0.1438 1.2503 0.0783 0.052 Uiso 1 1 calc R
C83 C 0.3030(4) 0.8258(6) 0.0132(2) 0.021(2) Uani 1 1 d .
C84 C 0.3232(4) 0.8584(8) 0.1792(3) 0.035(2) Uani 1 1 d .
H84 H 0.3564 0.8450 0.1689 0.042 Uiso 1 1 calc R
C85 C 0.9984(5) 1.3234(10) 0.3037(3) 0.050(3) Uani 1 1 d .
H85 H 0.9994 1.3694 0.3237 0.060 Uiso 1 1 calc R
C86 C 0.4715(4) 1.1166(7) 0.0183(3) 0.029(2) Uani 1 1 d .
H86 H 0.4932 1.1803 0.0154 0.035 Uiso 1 1 calc R
C87 C 0.7487(4) 1.6425(7) 0.1536(3) 0.032(2) Uani 1 1 d .
H87 H 0.7340 1.6834 0.1318 0.039 Uiso 1 1 calc R
C88 C 0.8183(4) 1.1803(7) 0.1999(2) 0.022(2) Uani 1 1 d .
C89 C 0.7162(4) 0.9463(7) 0.0967(3) 0.031(2) Uani 1 1 d .
H89 H 0.7217 0.9211 0.0744 0.038 Uiso 1 1 calc R
C91 C 0.3038(4) 0.3796(7) -0.0193(3) 0.029(2) Uani 1 1 d .
H91 H 0.2767 0.3507 -0.0411 0.035 Uiso 1 1 calc R
C92 C 0.6760(5) 0.8958(7) 0.1116(3) 0.042(3) Uani 1 1 d .
H92 H 0.6530 0.8356 0.0996 0.050 Uiso 1 1 calc R
C93 C 1.1053(4) 1.1092(7) 0.1526(3) 0.032(2) Uani 1 1 d .
H93 H 1.1088 1.0585 0.1346 0.039 Uiso 1 1 calc R
C94 C 0.9819(4) 1.2962(7) 0.2393(2) 0.029(2) Uani 1 1 d .
C95 C 0.3701(4) 0.8323(6) 0.0289(2) 0.0182(19) Uani 1 1 d .
C96 C 0.0077(5) 0.7767(8) 0.0871(3) 0.044(3) Uani 1 1 d .
H96 H -0.0196 0.7272 0.0963 0.053 Uiso 1 1 calc R
C97 C 0.7893(4) 1.5248(7) 0.2168(3) 0.035(2) Uani 1 1 d .
H97 H 0.8033 1.4844 0.2386 0.042 Uiso 1 1 calc R
C98 C 0.2890(5) 0.9192(7) 0.2296(3) 0.036(2) Uani 1 1 d .
H98 H 0.2975 0.9493 0.2533 0.043 Uiso 1 1 calc R
C99 C 1.1555(4) 1.1288(7) 0.1820(3) 0.034(2) Uani 1 1 d .
H99 H 1.1939 1.0929 0.1843 0.041 Uiso 1 1 calc R
C100 C 0.6735(4) 1.2635(6) 0.0901(2) 0.024(2) Uani 1 1 d .
H100 H 0.7031 1.2248 0.0816 0.029 Uiso 1 1 calc R
C101 C 0.2055(5) 0.4279(7) 0.1580(3) 0.035(2) Uani 1 1 d .
H101 H 0.1736 0.3751 0.1540 0.042 Uiso 1 1 calc R
C102 C 0.9650(4) 1.3412(7) 0.2014(2) 0.021(2) Uani 1 1 d .
C103 C 0.2163(4) 0.8518(7) 0.1752(2) 0.034(2) Uani 1 1 d .
H103 H 0.1744 0.8374 0.1618 0.041 Uiso 1 1 calc R
C104 C 1.1502(4) 1.2003(7) 0.2082(3) 0.034(2) Uani 1 1 d .
H104 H 1.1846 1.2124 0.2289 0.040 Uiso 1 1 calc R
C105 C 0.8834(5) 1.0266(8) 0.2870(3) 0.041(3) Uani 1 1 d .
H105 H 0.8932 1.0403 0.3125 0.049 Uiso 1 1 calc R
C106 C 0.2290(5) 0.8910(7) 0.2100(3) 0.038(3) Uani 1 1 d .
H106 H 0.1960 0.8989 0.2210 0.046 Uiso 1 1 calc R
C107 C 0.1686(4) 1.0749(7) -0.0260(2) 0.030(2) Uani 1 1 d .
H107 H 0.1384 1.1297 -0.0346 0.036 Uiso 1 1 calc R
C108 C 0.3360(5) 0.9018(8) 0.2133(3) 0.044(3) Uani 1 1 d .
H108 H 0.3776 0.9202 0.2260 0.053 Uiso 1 1 calc R
C109 C 0.1432(4) 0.9937(7) 0.0611(3) 0.030(2) Uani 1 1 d .
H109 H 0.1185 0.9395 0.0463 0.036 Uiso 1 1 calc R
C110 C 0.6897(4) 1.3011(6) 0.1264(3) 0.027(2) Uani 1 1 d .
C111 C 0.5718(4) 1.3345(6) 0.0788(3) 0.029(2) Uani 1 1 d .
H111 H 0.5312 1.3445 0.0628 0.034 Uiso 1 1 calc R
C112 C 0.5835(5) 0.6263(7) 0.0751(3) 0.035(2) Uani 1 1 d .
H112 H 0.6254 0.6020 0.0835 0.043 Uiso 1 1 calc R
C113 C 0.9969(4) 1.1849(8) 0.2459(3) 0.038(3) Uani 1 1 d .
H113 H 0.9956 1.1370 0.2263 0.045 Uiso 1 1 calc R
C114 C 0.7001(4) 1.0209(7) 0.1618(3) 0.033(2) Uani 1 1 d .
H114 H 0.6938 1.0454 0.1840 0.040 Uiso 1 1 calc R
C115 C 0.1223(5) 1.0983(8) 0.0583(3) 0.041(3) Uani 1 1 d .
H115 H 0.0834 1.1163 0.0416 0.049 Uiso 1 1 calc R
C119 C 0.7763(4) 1.4721(7) 0.1828(3) 0.029(2) Uani 1 1 d .
C123 C 1.0132(5) 1.1489(9) 0.2814(3) 0.048(3) Uani 1 1 d .
H123 H 1.0253 1.0758 0.2863 0.058 Uiso 1 1 calc R
C124 C 1.0126(4) 1.2144(7) 0.3095(3) 0.057(3) Uani 1 1 d .
H124 H 1.0219 1.1858 0.3335 0.069 Uiso 1 1 calc R
C90 C 0.0930(4) 0.7619(7) 0.2304(3) 0.073(4) Uani 1 1 d R
H90A H 0.0679 0.7432 0.2470 0.087 Uiso 1 1 calc R
H90B H 0.1286 0.8062 0.2443 0.087 Uiso 1 1 calc R
C117 C 0.4188(6) 1.0768(9) 0.2979(4) 0.071(4) Uani 1 1 d .
H11A H 0.4429 1.0468 0.2825 0.106 Uiso 1 1 calc R
H11B H 0.3904 1.0217 0.3023 0.106 Uiso 1 1 calc R
H11C H 0.4472 1.0997 0.3213 0.106 Uiso 1 1 calc R
C120 C 0.0603(7) 0.8181(14) 0.2049(6) 0.147(9) Uani 1 1 d .
H12A H 0.0230 0.7756 0.1922 0.176 Uiso 1 1 calc R
H12B H 0.0842 0.8315 0.1872 0.176 Uiso 1 1 calc R
C121 C 0.3837(9) 1.1673(13) 0.2801(5) 0.139(8) Uani 1 1 d .
H12C H 0.3543 1.1383 0.2577 0.167 Uiso 1 1 calc R
H12D H 0.3580 1.1900 0.2960 0.167 Uiso 1 1 calc R
C125 C 0.0390(6) 0.9236(9) 0.2153(4) 0.071(4) Uani 1 1 d .
H12E H 0.0247 0.9146 0.2371 0.106 Uiso 1 1 calc R
H12F H 0.0047 0.9507 0.1952 0.106 Uiso 1 1 calc R
H12G H 0.0736 0.9750 0.2205 0.106 Uiso 1 1 calc R
C116 C 1.0164(6) 0.7304(11) 0.3325(4) 0.082(4) Uani 1 1 d .
H11D H 1.0323 0.6708 0.3494 0.122 Uiso 1 1 calc R
H11E H 1.0107 0.7058 0.3074 0.122 Uiso 1 1 calc R
H11F H 0.9764 0.7547 0.3353 0.122 Uiso 1 1 calc R
C118 C 1.0736(9) 0.8452(9) 0.3428(6) 0.159(10) Uani 1 1 d .
H11G H 1.0654 0.8909 0.3618 0.238 Uiso 1 1 calc R
H11H H 1.0692 0.8880 0.3206 0.238 Uiso 1 1 calc R
H11I H 1.1160 0.8166 0.3512 0.238 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'
Cl Cl 0.1484 0.1585 '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
Cl3 Zr1 Cl6 99.76(8) . .
Cl3 Zr1 C19 127.3(2) . .
Cl6 Zr1 C19 113.59(19) . .
Cl3 Zr1 C18 94.24(19) . .
Cl6 Zr1 C18 134.96(19) . .
C19 Zr1 C18 33.7(3) . .
Cl3 Zr1 C83 134.7(2) . .
Cl6 Zr1 C83 95.29(19) . .
C19 Zr1 C83 83.0(3) . .
C18 Zr1 C83 104.6(3) . .
Cl3 Zr1 C21 112.43(18) . .
Cl6 Zr1 C21 127.96(18) . .
C19 Zr1 C21 78.0(3) . .
C18 Zr1 C21 83.5(3) . .
C83 Zr1 C21 33.6(2) . .
Cl3 Zr1 C10 125.1(2) . .
Cl6 Zr1 C10 83.93(19) . .
C19 Zr1 C10 32.5(3) . .
C18 Zr1 C10 53.7(2) . .
C83 Zr1 C10 98.7(3) . .
C21 Zr1 C10 106.8(3) . .
Cl3 Zr1 C36 83.15(18) . .
Cl6 Zr1 C36 125.46(18) . .
C19 Zr1 C36 106.2(3) . .
C18 Zr1 C36 98.5(3) . .
C83 Zr1 C36 53.9(2) . .
C21 Zr1 C36 32.1(3) . .
C10 Zr1 C36 137.7(3) . .
Cl3 Zr1 C22 82.81(18) . .
Cl6 Zr1 C22 93.98(19) . .
C19 Zr1 C22 130.9(3) . .
C18 Zr1 C22 130.3(3) . .
C83 Zr1 C22 53.5(3) . .
C21 Zr1 C22 53.4(3) . .
C10 Zr1 C22 152.0(3) . .
C36 Zr1 C22 31.8(2) . .
Cl3 Zr1 C95 111.21(18) . .
Cl6 Zr1 C95 76.96(18) . .
C19 Zr1 C95 115.2(3) . .
C18 Zr1 C95 135.9(3) . .
C83 Zr1 C95 32.8(3) . .
C21 Zr1 C95 54.0(2) . .
C10 Zr1 C95 122.7(3) . .
C36 Zr1 C95 52.5(2) . .
C22 Zr1 C95 31.2(2) . .
Cl3 Zr1 C27 94.27(18) . .
Cl6 Zr1 C27 83.62(18) . .
C19 Zr1 C27 53.2(3) . .
C18 Zr1 C27 52.6(3) . .
C83 Zr1 C27 129.9(3) . .
C21 Zr1 C27 130.6(3) . .
C10 Zr1 C27 31.2(2) . .
C36 Zr1 C27 150.9(2) . .
C22 Zr1 C27 175.9(3) . .
C95 Zr1 C27 150.1(2) . .
Cl3 Zr1 C58 76.45(18) . .
Cl6 Zr1 C58 111.84(19) . .
C19 Zr1 C58 54.1(3) . .
C18 Zr1 C58 31.9(2) . .
C83 Zr1 C58 135.3(3) . .
C21 Zr1 C58 114.7(3) . .
C10 Zr1 C58 52.6(2) . .
C36 Zr1 C58 121.5(2) . .
C22 Zr1 C58 149.1(2) . .
C95 Zr1 C58 167.8(3) . .
C27 Zr1 C58 31.4(2) . .
Cl4 Zr2 Cl5 98.79(8) . .
Cl4 Zr2 C55 128.2(2) . .
Cl5 Zr2 C55 114.0(2) . .
Cl4 Zr2 C1 111.4(2) . .
Cl5 Zr2 C1 129.6(2) . .
C55 Zr2 C1 77.5(3) . .
Cl4 Zr2 C102 133.68(19) . .
Cl5 Zr2 C102 97.5(2) . .
C55 Zr2 C102 82.0(3) . .
C1 Zr2 C102 33.1(3) . .
Cl4 Zr2 C81 95.2(2) . .
Cl5 Zr2 C81 135.28(19) . .
C55 Zr2 C81 33.6(3) . .
C1 Zr2 C81 82.2(3) . .
C102 Zr2 C81 102.8(3) . .
Cl4 Zr2 C88 126.8(2) . .
Cl5 Zr2 C88 84.00(19) . .
C55 Zr2 C88 32.4(3) . .
C1 Zr2 C88 106.2(3) . .
C102 Zr2 C88 97.8(3) . .
C81 Zr2 C88 54.2(3) . .
Cl4 Zr2 C5 82.2(2) . .
Cl5 Zr2 C5 125.50(18) . .
C55 Zr2 C5 106.5(3) . .
C1 Zr2 C5 32.3(3) . .
C102 Zr2 C5 53.4(3) . .
C81 Zr2 C5 98.3(3) . .
C88 Zr2 C5 137.7(3) . .
Cl4 Zr2 C37 82.3(2) . .
Cl5 Zr2 C37 94.12(19) . .
C55 Zr2 C37 130.5(3) . .
C1 Zr2 C37 53.7(3) . .
C102 Zr2 C37 53.4(3) . .
C81 Zr2 C37 129.9(3) . .
C88 Zr2 C37 150.8(3) . .
C5 Zr2 C37 31.6(2) . .
Cl4 Zr2 C72 95.06(19) . .
Cl5 Zr2 C72 83.34(19) . .
C55 Zr2 C72 53.4(3) . .
C1 Zr2 C72 130.2(3) . .
C102 Zr2 C72 129.8(3) . .
C81 Zr2 C72 53.2(3) . .
C88 Zr2 C72 32.1(2) . .
C5 Zr2 C72 151.2(3) . .
C37 Zr2 C72 176.1(3) . .
Cl4 Zr2 C63 77.87(19) . .
Cl5 Zr2 C63 111.70(19) . .
C55 Zr2 C63 53.6(3) . .
C1 Zr2 C63 113.4(3) . .
C102 Zr2 C63 133.5(3) . .
C81 Zr2 C63 31.9(3) . .
C88 Zr2 C63 52.9(3) . .
C5 Zr2 C63 121.5(2) . .
C37 Zr2 C63 149.4(3) . .
C72 Zr2 C63 31.4(2) . .
Cl4 Zr2 C66 112.10(18) . .
Cl5 Zr2 C66 78.15(18) . .
C55 Zr2 C66 113.1(3) . .
C1 Zr2 C66 53.8(3) . .
C102 Zr2 C66 32.0(2) . .
C81 Zr2 C66 133.8(3) . .
C88 Zr2 C66 120.3(3) . .
C5 Zr2 C66 52.6(2) . .
C37 Zr2 C66 32.1(2) . .
C72 Zr2 C66 149.0(2) . .
C63 Zr2 C66 165.4(3) . .
C5 C1 C102 107.6(7) . .
C5 C1 Zr2 78.2(5) . .
C102 C1 Zr2 74.2(5) . .
C20 C2 C65 119.6(8) . .
C20 C2 H2 120.2 . .
C65 C2 H2 120.2 . .
C14 C3 C30 119.1(7) . .
C14 C3 C36 123.7(8) . .
C30 C3 C36 117.2(7) . .
C9 C4 C42 122.6(8) . .
C9 C4 H4 118.7 . .
C42 C4 H4 118.7 . .
C1 C5 C37 108.8(7) . .
C1 C5 C20 121.6(7) . .
C37 C5 C20 128.7(7) . .
C1 C5 Zr2 69.5(4) . .
C37 C5 Zr2 75.3(4) . .
C20 C5 Zr2 129.0(5) . .
C43 C6 C52 120.9(8) . .
C43 C6 H6 119.6 . .
C52 C6 H6 119.6 . .
C105 C7 C48 122.3(9) . .
C105 C7 H7 118.9 . .
C48 C7 H7 118.9 . .
C28 C8 C62 116.4(8) . .
C28 C8 C66 117.0(8) . .
C62 C8 C66 126.3(8) . .
C4 C9 C107 119.7(9) . .
C4 C9 H9 120.1 . .
C107 C9 H9 120.1 . .
C27 C10 C19 108.4(7) . .
C27 C10 C50 127.5(8) . .
C19 C10 C50 122.9(8) . .
C27 C10 Zr1 76.7(5) . .
C19 C10 Zr1 69.2(5) . .
C50 C10 Zr1 129.6(6) . .
C29 C11 C39 118.2(7) . .
C29 C11 C18 122.0(8) . .
C39 C11 C18 119.8(7) . .
C35 C12 C34 117.6(8) . .
C35 C12 C37 119.9(8) . .
C34 C12 C37 122.5(7) . .
C46 C13 C69 116.4(8) . .
C46 C13 C95 125.5(8) . .
C69 C13 C95 118.0(8) . .
C3 C14 C24 121.0(8) . .
C3 C14 H14 119.5 . .
C24 C14 H14 119.5 . .
C16 C15 C42 120.9(8) . .
C16 C15 H15 119.5 . .
C42 C15 H15 119.5 . .
C15 C16 C107 120.4(8) . .
C15 C16 H16 119.8 . .
C107 C16 H16 119.8 . .
C59 C17 C23 120.9(8) . .
C59 C17 H17 119.5 . .
C23 C17 H17 119.5 . .
C58 C18 C19 109.3(7) . .
C58 C18 C11 126.4(7) . .
C19 C18 C11 124.1(7) . .
C58 C18 Zr1 80.2(5) . .
C19 C18 Zr1 72.4(4) . .
C11 C18 Zr1 116.9(5) . .
C10 C19 C18 106.8(7) . .
C10 C19 Zr1 78.3(5) . .
C18 C19 Zr1 73.9(5) . .
C2 C20 C52 117.5(7) . .
C2 C20 C5 123.4(7) . .
C52 C20 C5 119.0(7) . .
C36 C21 C83 108.0(7) . .
C36 C21 Zr1 77.9(5) . .
C83 C21 Zr1 73.0(4) . .
C95 C22 C36 108.9(7) . .
C95 C22 C23 125.9(7) . .
C36 C22 C23 124.4(7) . .
C95 C22 Zr1 74.5(5) . .
C36 C22 Zr1 73.5(5) . .
C23 C22 Zr1 126.5(5) . .
C60 C23 C17 118.2(8) . .
C60 C23 C22 119.3(8) . .
C17 C23 C22 122.4(7) . .
C57 C24 C14 119.6(8) . .
C57 C24 H24 120.2 . .
C14 C24 H24 120.2 . .
C54 C25 C64 121.4(8) . .
C54 C25 H25 119.3 . .
C64 C25 H25 119.3 . .
C103 C26 C84 117.5(8) . .
C103 C26 C27 118.4(8) . .
C84 C26 C27 124.0(8) . .
C10 C27 C58 109.3(7) . .
C10 C27 C26 126.0(7) . .
C58 C27 C26 123.6(7) . .
C10 C27 Zr1 72.1(5) . .
C58 C27 Zr1 74.3(5) . .
C26 C27 Zr1 129.5(6) . .
C104 C28 C8 121.9(9) . .
C104 C28 H28 119.0 . .
C8 C28 H28 119.0 . .
C41 C29 C11 120.8(8) . .
C41 C29 H29 119.6 . .
C11 C29 H29 119.6 . .
C91 C30 C3 120.4(8) . .
C91 C30 H30 119.8 . .
C3 C30 H30 119.8 . .
C79 C31 C33 120.7(8) . .
C79 C31 H31 119.7 . .
C33 C31 H31 119.7 . .
C46 C32 C86 119.3(8) . .
C46 C32 H32 120.4 . .
C86 C32 H32 120.4 . .
C48 C33 C31 121.1(8) . .
C48 C33 H33 119.4 . .
C31 C33 H33 119.4 . .
C40 C34 C12 121.0(8) . .
C40 C34 H34 119.5 . .
C12 C34 H34 119.5 . .
C44 C35 C12 120.5(8) . .
C44 C35 H35 119.7 . .
C12 C35 H35 119.7 . .
C21 C36 C22 108.2(7) . .
C21 C36 C3 122.1(7) . .
C22 C36 C3 129.1(7) . .
C21 C36 Zr1 70.0(4) . .
C22 C36 Zr1 74.7(5) . .
C3 C36 Zr1 127.8(5) . .
C5 C37 C66 107.6(7) . .
C5 C37 C12 127.5(7) . .
C66 C37 C12 123.9(7) . .
C5 C37 Zr2 73.1(4) . .
C66 C37 Zr2 74.7(4) . .
C12 C37 Zr2 127.0(6) . .
C85 C38 C94 120.7(10) . .
C85 C38 H38 119.7 . .
C94 C38 H38 119.7 . .
C51 C39 C11 120.4(8) . .
C51 C39 H39 119.8 . .
C11 C39 H39 119.8 . .
C56 C40 C34 120.2(8) . .
C56 C40 H40 119.9 . .
C34 C40 H40 119.9 . .
C70 C41 C29 119.8(8) . .
C70 C41 H41 120.1 . .
C29 C41 H41 120.1 . .
C4 C42 C15 116.9(8) . .
C4 C42 C83 121.1(7) . .
C15 C42 C83 121.9(8) . .
C6 C43 C65 118.2(8) . .
C6 C43 H43 120.9 . .
C65 C43 H43 120.9 . .
C56 C44 C35 121.0(8) . .
C56 C44 H44 119.5 . .
C35 C44 H44 119.5 . .
C67 C45 C110 120.6(9) . .
C67 C45 H45 119.7 . .
C110 C45 H45 119.7 . .
C13 C46 C32 122.1(8) . .
C13 C46 H46 118.9 . .
C32 C46 H46 118.9 . .
C87 C47 C119 120.6(9) . .
C87 C47 H47 119.7 . .
C119 C47 H47 119.7 . .
C33 C48 C7 117.5(8) . .
C33 C48 C88 123.2(8) . .
C7 C48 C88 119.3(7) . .
C60 C49 C112 120.1(8) . .
C60 C49 H49 119.9 . .
C112 C49 H49 119.9 . .
C75 C50 C109 118.9(8) . .
C75 C50 C10 123.1(8) . .
C109 C50 C10 117.9(8) . .
C70 C51 C39 119.2(8) . .
C70 C51 H51 120.4 . .
C39 C51 H51 120.4 . .
C6 C52 C20 122.2(8) . .
C6 C52 H52 118.9 . .
C20 C52 H52 118.9 . .
C86 C53 C69 119.9(9) . .
C86 C53 H53 120.1 . .
C69 C53 H53 120.1 . .
C25 C54 C80 120.2(9) . .
C25 C54 H54 119.9 . .
C80 C54 H54 119.9 . .
C88 C55 C81 108.6(7) . .
C88 C55 Zr2 78.0(5) . .
C81 C55 Zr2 74.3(5) . .
C44 C56 C40 119.7(9) . .
C44 C56 H56 120.2 . .
C40 C56 H56 120.2 . .
C24 C57 C91 119.7(8) . .
C24 C57 H57 120.1 . .
C91 C57 H57 120.1 . .
C18 C58 C27 106.1(7) . .
C18 C58 C64 128.1(7) . .
C27 C58 C64 124.3(7) . .
C18 C58 Zr1 67.9(4) . .
C27 C58 Zr1 74.3(4) . .
C64 C58 Zr1 133.2(6) . .
C17 C59 C112 120.3(9) . .
C17 C59 H59 119.9 . .
C112 C59 H59 119.9 . .
C49 C60 C23 121.1(8) . .
C49 C60 H60 119.4 . .
C23 C60 H60 119.4 . .
C78 C61 C87 119.1(9) . .
C78 C61 H61 120.5 . .
C87 C61 H61 120.5 . .
C93 C62 C8 120.8(9) . .
C93 C62 H62 119.6 . .
C8 C62 H62 119.6 . .
C81 C63 C72 108.0(7) . .
C81 C63 C110 127.2(7) . .
C72 C63 C110 122.9(7) . .
C81 C63 Zr2 69.3(4) . .
C72 C63 Zr2 74.0(4) . .
C110 C63 Zr2 134.8(6) . .
C25 C64 C74 118.3(8) . .
C25 C64 C58 123.8(8) . .
C74 C64 C58 118.0(8) . .
C43 C65 C2 121.5(9) . .
C43 C65 H65 119.2 . .
C2 C65 H65 119.2 . .
C102 C66 C37 106.3(7) . .
C102 C66 C8 126.9(7) . .
C37 C66 C8 124.8(7) . .
C102 C66 Zr2 68.5(5) . .
C37 C66 Zr2 73.2(5) . .
C8 C66 Zr2 135.5(5) . .
C111 C67 C45 120.2(9) . .
C111 C67 H67 119.9 . .
C45 C67 H67 119.9 . .
C71 C68 C89 119.8(8) . .
C71 C68 H68 120.1 . .
C89 C68 H68 120.1 . .
C53 C69 C13 122.3(8) . .
C53 C69 H69 118.9 . .
C13 C69 H69 118.9 . .
C41 C70 C51 121.4(8) . .
C41 C70 H70 119.3 . .
C51 C70 H70 119.3 . .
C114 C71 C68 119.3(8) . .
C114 C71 C72 118.5(8) . .
C68 C71 C72 122.1(7) . .
C63 C72 C88 108.7(7) . .
C63 C72 C71 123.7(7) . .
C88 C72 C71 126.2(7) . .
C63 C72 Zr2 74.6(5) . .
C88 C72 Zr2 72.6(5) . .
C71 C72 Zr2 129.9(6) . .
C82 C73 C75 120.7(10) . .
C82 C73 H73 119.7 . .
C75 C73 H73 119.7 . .
C101 C74 C64 119.3(9) . .
C101 C74 H74 120.3 . .
C64 C74 H74 120.3 . .
C50 C75 C73 119.6(9) . .
C50 C75 H75 120.2 . .
C73 C75 H75 120.2 . .
C92 C76 C114 120.7(9) . .
C92 C76 H76 119.7 . .
C114 C76 H76 119.7 . .
C111 C77 C100 120.8(9) . .
C111 C77 H77 119.6 . .
C100 C77 H77 119.6 . .
C61 C78 C97 120.4(9) . .
C61 C78 H78 119.8 . .
C97 C78 H78 119.8 . .
C31 C79 C105 119.2(9) . .
C31 C79 H79 120.4 . .
C105 C79 H79 120.4 . .
C101 C80 C54 118.9(9) . .
C101 C80 H80 120.6 . .
C54 C80 H80 120.6 . .
C63 C81 C55 107.6(7) . .
C63 C81 C119 128.1(8) . .
C55 C81 C119 124.1(8) . .
C63 C81 Zr2 78.8(5) . .
C55 C81 Zr2 72.1(4) . .
C119 C81 Zr2 118.4(5) . .
C73 C82 C115 120.3(9) . .
C73 C82 H82 119.9 . .
C115 C82 H82 119.9 . .
C21 C83 C95 107.2(7) . .
C21 C83 C42 123.1(7) . .
C95 C83 C42 129.5(7) . .
C21 C83 Zr1 73.4(4) . .
C95 C83 Zr1 78.3(5) . .
C42 C83 Zr1 117.7(5) . .
C108 C84 C26 121.6(9) . .
C108 C84 H84 119.2 . .
C26 C84 H84 119.2 . .
C38 C85 C124 119.6(10) . .
C38 C85 H85 120.2 . .
C124 C85 H85 120.2 . .
C53 C86 C32 120.0(8) . .
C53 C86 H86 120.0 . .
C32 C86 H86 120.0 . .
C47 C87 C61 121.6(9) . .
C47 C87 H87 119.2 . .
C61 C87 H87 119.2 . .
C55 C88 C72 106.9(7) . .
C55 C88 C48 124.4(8) . .
C72 C88 C48 127.9(7) . .
C55 C88 Zr2 69.6(4) . .
C72 C88 Zr2 75.3(5) . .
C48 C88 Zr2 128.0(6) . .
C92 C89 C68 120.2(9) . .
C92 C89 H89 119.9 . .
C68 C89 H89 119.9 . .
C30 C91 C57 120.2(9) . .
C30 C91 H91 119.9 . .
C57 C91 H91 119.9 . .
C89 C92 C76 120.5(9) . .
C89 C92 H92 119.7 . .
C76 C92 H92 119.7 . .
C99 C93 C62 120.5(9) . .
C99 C93 H93 119.7 . .
C62 C93 H93 119.7 . .
C38 C94 C113 118.8(9) . .
C38 C94 C102 120.3(8) . .
C113 C94 C102 120.9(8) . .
C22 C95 C83 107.5(7) . .
C22 C95 C13 127.5(7) . .
C83 C95 C13 123.2(7) . .
C22 C95 Zr1 74.3(4) . .
C83 C95 Zr1 68.9(4) . .
C13 C95 Zr1 133.8(5) . .
Cl9 C96 Cl7 111.7(6) . .
Cl9 C96 Cl8 111.3(6) . .
Cl7 C96 Cl8 111.1(6) . .
Cl9 C96 H96 107.5 . .
Cl7 C96 H96 107.5 . .
Cl8 C96 H96 107.5 . .
C78 C97 C119 120.4(9) . .
C78 C97 H97 119.8 . .
C119 C97 H97 119.8 . .
C108 C98 C106 117.6(9) . .
C108 C98 H98 121.2 . .
C106 C98 H98 121.2 . .
C104 C99 C93 119.7(9) . .
C104 C99 H99 120.2 . .
C93 C99 H99 120.2 . .
C77 C100 C110 120.5(8) . .
C77 C100 H100 119.8 . .
C110 C100 H100 119.8 . .
C74 C101 C80 122.0(9) . .
C74 C101 H101 119.0 . .
C80 C101 H101 119.0 . .
C1 C102 C66 109.4(7) . .
C1 C102 C94 123.3(8) . .
C66 C102 C94 127.0(8) . .
C1 C102 Zr2 72.7(4) . .
C66 C102 Zr2 79.5(5) . .
C94 C102 Zr2 119.8(6) . .
C26 C103 C106 121.5(9) . .
C26 C103 H103 119.3 . .
C106 C103 H103 119.3 . .
C28 C104 C99 120.6(9) . .
C28 C104 H104 119.7 . .
C99 C104 H104 119.7 . .
C7 C105 C79 119.3(9) . .
C7 C105 H105 120.4 . .
C79 C105 H105 120.4 . .
C103 C106 C98 121.1(9) . .
C103 C106 H106 119.5 . .
C98 C106 H106 119.5 . .
C9 C107 C16 119.5(8) . .
C9 C107 H107 120.2 . .
C16 C107 H107 120.2 . .
C84 C108 C98 120.7(10) . .
C84 C108 H108 119.7 . .
C98 C108 H108 119.7 . .
C115 C109 C50 120.7(9) . .
C115 C109 H109 119.6 . .
C50 C109 H109 119.6 . .
C45 C110 C100 117.1(9) . .
C45 C110 C63 117.0(8) . .
C100 C110 C63 125.8(8) . .
C77 C111 C67 120.8(9) . .
C77 C111 H111 119.6 . .
C67 C111 H111 119.6 . .
C59 C112 C49 119.2(9) . .
C59 C112 H112 120.4 . .
C49 C112 H112 120.4 . .
C123 C113 C94 118.1(10) . .
C123 C113 H113 120.9 . .
C94 C113 H113 120.9 . .
C71 C114 C76 119.5(9) . .
C71 C114 H114 120.2 . .
C76 C114 H114 120.2 . .
C109 C115 C82 119.8(10) . .
C109 C115 H115 120.1 . .
C82 C115 H115 120.1 . .
C47 C119 C97 117.9(8) . .
C47 C119 C81 122.0(8) . .
C97 C119 C81 120.1(8) . .
C124 C123 C113 122.0(10) . .
C124 C123 H123 119.0 . .
C113 C123 H123 119.0 . .
C123 C124 C85 120.7(9) . .
C123 C124 H124 119.7 . .
C85 C124 H124 119.7 . .
C120 C90 C121 115.6(15) . 2_545
C120 C90 H90A 108.4 . .
C121 C90 H90A 108.4 2_545 .
C120 C90 H90B 108.4 . .
C121 C90 H90B 108.4 2_545 .
H90A C90 H90B 107.4 . .
C121 C117 H11A 109.5 . .
C121 C117 H11B 109.5 . .
H11A C117 H11B 109.5 . .
C121 C117 H11C 109.5 . .
H11A C117 H11C 109.5 . .
H11B C117 H11C 109.5 . .
C90 C120 C125 116.5(19) . .
C90 C120 H12A 108.2 . .
C125 C120 H12A 108.2 . .
C90 C120 H12B 108.2 . .
C125 C120 H12B 108.2 . .
H12A C120 H12B 107.3 . .
C90 C121 C117 127.0(16) 2 .
C90 C121 H12C 105.6 2 .
C117 C121 H12C 105.6 . .
C90 C121 H12D 105.6 2 .
C117 C121 H12D 105.6 . .
H12C C121 H12D 106.1 . .
C120 C125 H12E 109.5 . .
C120 C125 H12F 109.5 . .
H12E C125 H12F 109.5 . .
C120 C125 H12G 109.5 . .
H12E C125 H12G 109.5 . .
H12F C125 H12G 109.5 . .
C118 C116 H11D 109.5 . .
C118 C116 H11E 109.5 . .
H11D C116 H11E 109.5 . .
C118 C116 H11F 109.5 . .
H11D C116 H11F 109.5 . .
H11E C116 H11F 109.5 . .
C116 C118 H11G 109.5 . .
C116 C118 H11H 109.5 . .
H11G C118 H11H 109.5 . .
C116 C118 H11I 109.5 . .
H11G C118 H11I 109.5 . .
H11H C118 H11I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Cl3 2.401(2) .
Zr1 Cl6 2.412(2) .
Zr1 C19 2.474(8) .
Zr1 C18 2.492(8) .
Zr1 C83 2.502(8) .
Zr1 C21 2.508(8) .
Zr1 C10 2.592(8) .
Zr1 C36 2.608(8) .
Zr1 C22 2.623(8) .
Zr1 C95 2.627(8) .
Zr1 C27 2.650(8) .
Zr1 C58 2.650(8) .
Zr2 Cl4 2.418(2) .
Zr2 Cl5 2.421(2) .
Zr2 C55 2.478(8) .
Zr2 C1 2.480(8) .
Zr2 C102 2.499(8) .
Zr2 C81 2.506(8) .
Zr2 C88 2.587(8) .
Zr2 C5 2.591(7) .
Zr2 C37 2.620(8) .
Zr2 C72 2.622(8) .
Zr2 C63 2.628(8) .
Zr2 C66 2.640(8) .
Cl7 C96 1.739(10) .
Cl8 C96 1.769(10) .
Cl9 C96 1.734(11) .
C1 C5 1.417(11) .
C1 C102 1.418(11) .
C2 C20 1.400(11) .
C2 C65 1.414(11) .
C2 H2 0.9500 .
C3 C14 1.386(11) .
C3 C30 1.394(11) .
C3 C36 1.492(11) .
C4 C9 1.371(11) .
C4 C42 1.380(12) .
C4 H4 0.9500 .
C5 C37 1.418(11) .
C5 C20 1.478(11) .
C6 C43 1.374(12) .
C6 C52 1.386(12) .
C6 H6 0.9500 .
C7 C105 1.372(12) .
C7 C48 1.396(11) .
C7 H7 0.9500 .
C8 C28 1.400(12) .
C8 C62 1.406(12) .
C8 C66 1.480(12) .
C9 C107 1.374(11) .
C9 H9 0.9500 .
C10 C27 1.413(11) .
C10 C19 1.421(11) .
C10 C50 1.500(11) .
C11 C29 1.393(11) .
C11 C39 1.413(11) .
C11 C18 1.495(11) .
C12 C35 1.393(11) .
C12 C34 1.402(11) .
C12 C37 1.485(11) .
C13 C46 1.385(11) .
C13 C69 1.401(11) .
C13 C95 1.478(11) .
C14 C24 1.399(11) .
C14 H14 0.9500 .
C15 C16 1.369(11) .
C15 C42 1.411(11) .
C15 H15 0.9500 .
C16 C107 1.391(12) .
C16 H16 0.9500 .
C17 C59 1.375(12) .
C17 C23 1.395(11) .
C17 H17 0.9500 .
C18 C58 1.423(11) .
C18 C19 1.440(11) .
C20 C52 1.402(11) .
C21 C36 1.417(11) .
C21 C83 1.446(11) .
C22 C95 1.411(11) .
C22 C36 1.435(11) .
C22 C23 1.503(11) .
C23 C60 1.393(11) .
C24 C57 1.388(13) .
C24 H24 0.9500 .
C25 C54 1.377(12) .
C25 C64 1.392(12) .
C25 H25 0.9500 .
C26 C103 1.363(12) .
C26 C84 1.391(12) .
C26 C27 1.516(11) .
C27 C58 1.434(11) .
C28 C104 1.363(12) .
C28 H28 0.9500 .
C29 C41 1.391(11) .
C29 H29 0.9500 .
C30 C91 1.390(11) .
C30 H30 0.9500 .
C31 C79 1.377(12) .
C31 C33 1.387(12) .
C31 H31 0.9500 .
C32 C46 1.387(11) .
C32 C86 1.388(12) .
C32 H32 0.9500 .
C33 C48 1.377(11) .
C33 H33 0.9500 .
C34 C40 1.382(11) .
C34 H34 0.9500 .
C35 C44 1.389(11) .
C35 H35 0.9500 .
C37 C66 1.455(11) .
C38 C85 1.363(13) .
C38 C94 1.410(12) .
C38 H38 0.9500 .
C39 C51 1.393(11) .
C39 H39 0.9500 .
C40 C56 1.379(12) .
C40 H40 0.9500 .
C41 C70 1.362(12) .
C41 H41 0.9500 .
C42 C83 1.483(11) .
C43 C65 1.400(12) .
C43 H43 0.9500 .
C44 C56 1.361(12) .
C44 H44 0.9500 .
C45 C67 1.377(12) .
C45 C110 1.408(12) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C87 1.354(12) .
C47 C119 1.399(12) .
C47 H47 0.9500 .
C48 C88 1.475(11) .
C49 C60 1.368(11) .
C49 C112 1.398(13) .
C49 H49 0.9500 .
C50 C75 1.384(12) .
C50 C109 1.405(12) .
C51 C70 1.380(12) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C86 1.369(12) .
C53 C69 1.372(11) .
C53 H53 0.9500 .
C54 C80 1.387(13) .
C54 H54 0.9500 .
C55 C88 1.417(11) .
C55 C81 1.441(11) .
C56 H56 0.9500 .
C57 C91 1.398(13) .
C57 H57 0.9500 .
C58 C64 1.480(11) .
C59 C112 1.385(12) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C78 1.373(14) .
C61 C87 1.389(13) .
C61 H61 0.9500 .
C62 C93 1.384(12) .
C62 H62 0.9500 .
C63 C81 1.417(11) .
C63 C72 1.421(11) .
C63 C110 1.485(12) .
C64 C74 1.419(11) .
C65 H65 0.9500 .
C66 C102 1.424(11) .
C67 C111 1.367(12) .
C67 H67 0.9500 .
C68 C71 1.398(11) .
C68 C89 1.407(12) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C114 1.381(11) .
C71 C72 1.498(12) .
C72 C88 1.439(11) .
C73 C82 1.354(14) .
C73 C75 1.411(13) .
C73 H73 0.9500 .
C74 C101 1.369(11) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 C92 1.374(13) .
C76 C114 1.398(13) .
C76 H76 0.9500 .
C77 C111 1.344(12) .
C77 C100 1.377(12) .
C77 H77 0.9500 .
C78 C97 1.383(12) .
C78 H78 0.9500 .
C79 C105 1.396(13) .
C79 H79 0.9500 .
C80 C101 1.385(13) .
C80 H80 0.9500 .
C81 C119 1.490(11) .
C82 C115 1.394(14) .
C82 H82 0.9500 .
C83 C95 1.454(11) .
C84 C108 1.364(12) .
C84 H84 0.9500 .
C85 C124 1.392(14) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 H87 0.9500 .
C89 C92 1.348(13) .
C89 H89 0.9500 .
C91 H91 0.9500 .
C92 H92 0.9500 .
C93 C99 1.369(13) .
C93 H93 0.9500 .
C94 C113 1.427(12) .
C94 C102 1.498(11) .
C96 H96 1.0000 .
C97 C119 1.410(12) .
C97 H97 0.9500 .
C98 C108 1.384(14) .
C98 C106 1.385(13) .
C98 H98 0.9500 .
C99 C104 1.368(13) .
C99 H99 0.9500 .
C100 C110 1.409(12) .
C100 H100 0.9500 .
C101 H101 0.9500 .
C103 C106 1.372(12) .
C103 H103 0.9500 .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 C115 1.375(12) .
C109 H109 0.9500 .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C123 1.378(13) .
C113 H113 0.9500 .
C114 H114 0.9500 .
C115 H115 0.9500 .
C123 C124 1.352(14) .
C123 H123 0.9500 .
C124 H124 0.9500 .
C90 C120 1.252(19) .
C90 C121 1.389(18) 2_545
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C117 C121 1.429(19) .
C117 H11A 0.9800 .
C117 H11B 0.9800 .
C117 H11C 0.9800 .
C120 C125 1.48(2) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 C90 1.389(18) 2
C121 H12C 0.9900 .
C121 H12D 0.9900 .
C125 H12E 0.9800 .
C125 H12F 0.9800 .
C125 H12G 0.9800 .
C116 C118 1.883(19) .
C116 H11D 0.9800 .
C116 H11E 0.9800 .
C116 H11F 0.9800 .
C118 H11G 0.9800 .
C118 H11H 0.9800 .
C118 H11I 0.9800 .
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
Cl4 Zr2 C1 C5 -26.8(5) .
Cl5 Zr2 C1 C5 95.8(5) .
C55 Zr2 C1 C5 -153.2(5) .
C102 Zr2 C1 C5 112.3(7) .
C81 Zr2 C1 C5 -119.4(5) .
C88 Zr2 C1 C5 -168.5(5) .
C37 Zr2 C1 C5 35.4(4) .
C72 Zr2 C1 C5 -143.9(5) .
C63 Zr2 C1 C5 -112.4(5) .
C66 Zr2 C1 C5 75.5(5) .
Cl4 Zr2 C1 C102 -139.1(4) .
Cl5 Zr2 C1 C102 -16.5(6) .
C55 Zr2 C1 C102 94.5(5) .
C81 Zr2 C1 C102 128.3(5) .
C88 Zr2 C1 C102 79.2(5) .
C5 Zr2 C1 C102 -112.3(7) .
C37 Zr2 C1 C102 -77.0(5) .
C72 Zr2 C1 C102 103.7(5) .
C63 Zr2 C1 C102 135.2(5) .
C66 Zr2 C1 C102 -36.8(4) .
C102 C1 C5 C37 3.4(9) .
Zr2 C1 C5 C37 -65.6(6) .
C102 C1 C5 C20 -167.1(7) .
Zr2 C1 C5 C20 124.0(7) .
C102 C1 C5 Zr2 69.0(5) .
Cl4 Zr2 C5 C1 155.0(5) .
Cl5 Zr2 C5 C1 -109.8(5) .
C55 Zr2 C5 C1 27.3(5) .
C102 Zr2 C5 C1 -39.0(5) .
C81 Zr2 C5 C1 60.8(5) .
C88 Zr2 C5 C1 16.6(7) .
C37 Zr2 C5 C1 -117.0(7) .
C72 Zr2 C5 C1 68.6(7) .
C63 Zr2 C5 C1 84.4(5) .
C66 Zr2 C5 C1 -79.4(5) .
Cl4 Zr2 C5 C37 -88.0(5) .
Cl5 Zr2 C5 C37 7.2(6) .
C55 Zr2 C5 C37 144.3(5) .
C1 Zr2 C5 C37 117.0(7) .
C102 Zr2 C5 C37 78.0(5) .
C81 Zr2 C5 C37 177.8(5) .
C88 Zr2 C5 C37 133.6(5) .
C72 Zr2 C5 C37 -174.4(5) .
C63 Zr2 C5 C37 -158.6(5) .
C66 Zr2 C5 C37 37.6(5) .
Cl4 Zr2 C5 C20 40.3(7) .
Cl5 Zr2 C5 C20 135.5(6) .
C55 Zr2 C5 C20 -87.4(7) .
C1 Zr2 C5 C20 -114.7(9) .
C102 Zr2 C5 C20 -153.7(8) .
C81 Zr2 C5 C20 -53.9(7) .
C88 Zr2 C5 C20 -98.1(8) .
C37 Zr2 C5 C20 128.3(10) .
C72 Zr2 C5 C20 -46.1(10) .
C63 Zr2 C5 C20 -30.3(8) .
C66 Zr2 C5 C20 165.9(8) .
C42 C4 C9 C107 0.0(13) .
Cl3 Zr1 C10 C27 10.0(5) .
Cl6 Zr1 C10 C27 -87.7(5) .
C19 Zr1 C10 C27 115.9(7) .
C18 Zr1 C10 C27 76.1(5) .
C83 Zr1 C10 C27 177.9(5) .
C21 Zr1 C10 C27 144.4(5) .
C36 Zr1 C10 C27 133.8(5) .
C22 Zr1 C10 C27 -174.8(5) .
C95 Zr1 C10 C27 -157.9(4) .
C58 Zr1 C10 C27 35.8(5) .
Cl3 Zr1 C10 C19 -105.9(5) .
Cl6 Zr1 C10 C19 156.4(5) .
C18 Zr1 C10 C19 -39.8(5) .
C83 Zr1 C10 C19 61.9(5) .
C21 Zr1 C10 C19 28.5(5) .
C36 Zr1 C10 C19 17.8(6) .
C22 Zr1 C10 C19 69.3(7) .
C95 Zr1 C10 C19 86.1(5) .
C27 Zr1 C10 C19 -115.9(7) .
C58 Zr1 C10 C19 -80.1(5) .
Cl3 Zr1 C10 C50 138.0(7) .
Cl6 Zr1 C10 C50 40.3(7) .
C19 Zr1 C10 C50 -116.1(10) .
C18 Zr1 C10 C50 -155.9(9) .
C83 Zr1 C10 C50 -54.1(8) .
C21 Zr1 C10 C50 -87.6(8) .
C36 Zr1 C10 C50 -98.2(8) .
C22 Zr1 C10 C50 -46.7(10) .
C95 Zr1 C10 C50 -29.9(8) .
C27 Zr1 C10 C50 128.0(10) .
C58 Zr1 C10 C50 163.9(9) .
C30 C3 C14 C24 -1.4(12) .
C36 C3 C14 C24 -180.0(8) .
C42 C15 C16 C107 -0.1(13) .
C29 C11 C18 C58 -32.2(12) .
C39 C11 C18 C58 146.1(8) .
C29 C11 C18 C19 151.9(8) .
C39 C11 C18 C19 -29.8(12) .
C29 C11 C18 Zr1 65.6(9) .
C39 C11 C18 Zr1 -116.1(7) .
Cl3 Zr1 C18 C58 55.7(4) .
Cl6 Zr1 C18 C58 -52.6(5) .
C19 Zr1 C18 C58 -114.0(7) .
C83 Zr1 C18 C58 -165.8(4) .
C21 Zr1 C18 C58 167.9(5) .
C10 Zr1 C18 C58 -75.7(5) .
C36 Zr1 C18 C58 139.4(4) .
C22 Zr1 C18 C58 139.9(4) .
C95 Zr1 C18 C58 -177.5(4) .
C27 Zr1 C18 C58 -36.4(4) .
Cl3 Zr1 C18 C19 169.8(4) .
Cl6 Zr1 C18 C19 61.5(5) .
C83 Zr1 C18 C19 -51.8(5) .
C21 Zr1 C18 C19 -78.1(5) .
C10 Zr1 C18 C19 38.3(5) .
C36 Zr1 C18 C19 -106.5(5) .
C22 Zr1 C18 C19 -106.1(5) .
C95 Zr1 C18 C19 -63.5(6) .
C27 Zr1 C18 C19 77.6(5) .
C58 Zr1 C18 C19 114.0(7) .
Cl3 Zr1 C18 C11 -70.3(6) .
Cl6 Zr1 C18 C11 -178.6(4) .
C19 Zr1 C18 C11 119.9(8) .
C83 Zr1 C18 C11 68.1(6) .
C21 Zr1 C18 C11 41.8(6) .
C10 Zr1 C18 C11 158.3(7) .
C36 Zr1 C18 C11 13.4(6) .
C22 Zr1 C18 C11 13.9(7) .
C95 Zr1 C18 C11 56.5(7) .
C27 Zr1 C18 C11 -162.4(7) .
C58 Zr1 C18 C11 -126.0(8) .
C27 C10 C19 C18 1.7(9) .
C50 C10 C19 C18 -166.5(7) .
Zr1 C10 C19 C18 69.0(5) .
C27 C10 C19 Zr1 -67.3(6) .
C50 C10 C19 Zr1 124.5(8) .
C58 C18 C19 C10 0.4(9) .
C11 C18 C19 C10 176.9(7) .
Zr1 C18 C19 C10 -72.1(6) .
C58 C18 C19 Zr1 72.5(6) .
C11 C18 C19 Zr1 -111.0(7) .
Cl3 Zr1 C19 C10 98.7(5) .
Cl6 Zr1 C19 C10 -25.8(5) .
C18 Zr1 C19 C10 111.5(7) .
C83 Zr1 C19 C10 -118.5(5) .
C21 Zr1 C19 C10 -152.2(5) .
C36 Zr1 C19 C10 -167.6(5) .
C22 Zr1 C19 C10 -144.4(5) .
C95 Zr1 C19 C10 -111.9(5) .
C27 Zr1 C19 C10 35.6(4) .
C58 Zr1 C19 C10 74.9(5) .
Cl3 Zr1 C19 C18 -12.9(5) .
Cl6 Zr1 C19 C18 -137.3(4) .
C83 Zr1 C19 C18 130.0(5) .
C21 Zr1 C19 C18 96.3(5) .
C10 Zr1 C19 C18 -111.5(7) .
C36 Zr1 C19 C18 80.9(5) .
C22 Zr1 C19 C18 104.1(5) .
C95 Zr1 C19 C18 136.5(4) .
C27 Zr1 C19 C18 -75.9(5) .
C58 Zr1 C19 C18 -36.6(4) .
C65 C2 C20 C52 -1.2(12) .
C65 C2 C20 C5 -179.4(7) .
C1 C5 C20 C2 -151.5(8) .
C37 C5 C20 C2 40.1(13) .
Zr2 C5 C20 C2 -63.3(10) .
C1 C5 C20 C52 30.3(12) .
C37 C5 C20 C52 -138.0(9) .
Zr2 C5 C20 C52 118.6(8) .
Cl3 Zr1 C21 C36 -25.6(5) .
Cl6 Zr1 C21 C36 98.1(4) .
C19 Zr1 C21 C36 -151.2(5) .
C18 Zr1 C21 C36 -117.5(5) .
C83 Zr1 C21 C36 113.3(7) .
C10 Zr1 C21 C36 -166.4(4) .
C22 Zr1 C21 C36 36.1(4) .
C95 Zr1 C21 C36 75.0(5) .
C27 Zr1 C21 C36 -143.0(4) .
C58 Zr1 C21 C36 -110.5(5) .
Cl3 Zr1 C21 C83 -138.9(4) .
Cl6 Zr1 C21 C83 -15.3(5) .
C19 Zr1 C21 C83 95.4(5) .
C18 Zr1 C21 C83 129.1(5) .
C10 Zr1 C21 C83 80.2(5) .
C36 Zr1 C21 C83 -113.3(7) .
C22 Zr1 C21 C83 -77.3(5) .
C95 Zr1 C21 C83 -38.3(4) .
C27 Zr1 C21 C83 103.7(5) .
C58 Zr1 C21 C83 136.2(5) .
Cl3 Zr1 C22 C95 -155.9(5) .
Cl6 Zr1 C22 C95 -56.5(5) .
C19 Zr1 C22 C95 69.8(6) .
C18 Zr1 C22 C95 114.7(5) .
C83 Zr1 C22 C95 37.1(4) .
C21 Zr1 C22 C95 79.2(5) .
C10 Zr1 C22 C95 28.1(8) .
C36 Zr1 C22 C95 115.6(7) .
C27 Zr1 C22 C95 -111(3) .
C58 Zr1 C22 C95 156.2(5) .
Cl3 Zr1 C22 C36 88.6(4) .
Cl6 Zr1 C22 C36 -172.1(4) .
C19 Zr1 C22 C36 -45.8(6) .
C18 Zr1 C22 C36 -0.9(6) .
C83 Zr1 C22 C36 -78.4(5) .
C21 Zr1 C22 C36 -36.3(4) .
C10 Zr1 C22 C36 -87.5(7) .
C95 Zr1 C22 C36 -115.6(7) .
C27 Zr1 C22 C36 134(3) .
C58 Zr1 C22 C36 40.6(7) .
Cl3 Zr1 C22 C23 -32.4(6) .
Cl6 Zr1 C22 C23 67.0(6) .
C19 Zr1 C22 C23 -166.7(6) .
C18 Zr1 C22 C23 -121.8(6) .
C83 Zr1 C22 C23 160.6(7) .
C21 Zr1 C22 C23 -157.3(7) .
C10 Zr1 C22 C23 151.5(6) .
C36 Zr1 C22 C23 -120.9(8) .
C95 Zr1 C22 C23 123.5(9) .
C27 Zr1 C22 C23 13(4) .
C58 Zr1 C22 C23 -80.3(8) .
C59 C17 C23 C60 -1.1(11) .
C59 C17 C23 C22 177.6(7) .
C95 C22 C23 C60 -110.3(9) .
C36 C22 C23 C60 57.9(11) .
Zr1 C22 C23 C60 152.4(6) .
C95 C22 C23 C17 71.0(11) .
C36 C22 C23 C17 -120.7(9) .
Zr1 C22 C23 C17 -26.2(10) .
C3 C14 C24 C57 0.7(13) .
C19 C10 C27 C58 -3.2(10) .
C50 C10 C27 C58 164.4(8) .
Zr1 C10 C27 C58 -65.5(6) .
C19 C10 C27 C26 -171.3(8) .
C50 C10 C27 C26 -3.8(14) .
Zr1 C10 C27 C26 126.3(8) .
C19 C10 C27 Zr1 62.4(6) .
C50 C10 C27 Zr1 -130.1(9) .
C103 C26 C27 C10 77.6(11) .
C84 C26 C27 C10 -100.6(11) .
C103 C26 C27 C58 -89.0(10) .
C84 C26 C27 C58 92.8(11) .
C103 C26 C27 Zr1 173.7(6) .
C84 C26 C27 Zr1 -4.5(12) .
Cl3 Zr1 C27 C10 -171.8(4) .
Cl6 Zr1 C27 C10 88.8(5) .
C19 Zr1 C27 C10 -37.1(5) .
C18 Zr1 C27 C10 -79.7(5) .
C83 Zr1 C27 C10 -2.8(6) .
C21 Zr1 C27 C10 -47.2(6) .
C36 Zr1 C27 C10 -88.2(7) .
C22 Zr1 C27 C10 143(3) .
C95 Zr1 C27 C10 39.3(8) .
C58 Zr1 C27 C10 -116.8(7) .
Cl3 Zr1 C27 C58 -55.0(5) .
Cl6 Zr1 C27 C58 -154.4(5) .
C19 Zr1 C27 C58 79.7(5) .
C18 Zr1 C27 C58 37.1(4) .
C83 Zr1 C27 C58 114.1(5) .
C21 Zr1 C27 C58 69.6(6) .
C10 Zr1 C27 C58 116.8(7) .
C36 Zr1 C27 C58 28.6(8) .
C22 Zr1 C27 C58 -100(3) .
C95 Zr1 C27 C58 156.1(5) .
Cl3 Zr1 C27 C26 65.9(7) .
Cl6 Zr1 C27 C26 -33.5(6) .
C19 Zr1 C27 C26 -159.4(8) .
C18 Zr1 C27 C26 158.0(8) .
C83 Zr1 C27 C26 -125.0(6) .
C21 Zr1 C27 C26 -169.5(6) .
C10 Zr1 C27 C26 -122.3(9) .
C36 Zr1 C27 C26 149.5(6) .
C22 Zr1 C27 C26 21(4) .
C95 Zr1 C27 C26 -83.0(8) .
C58 Zr1 C27 C26 120.9(9) .
C62 C8 C28 C104 0.3(12) .
C66 C8 C28 C104 -174.2(8) .
C39 C11 C29 C41 -1.4(12) .
C18 C11 C29 C41 177.0(8) .
C14 C3 C30 C91 1.0(12) .
C36 C3 C30 C91 179.7(7) .
C79 C31 C33 C48 -0.2(14) .
C35 C12 C34 C40 1.5(12) .
C37 C12 C34 C40 -177.5(8) .
C34 C12 C35 C44 -1.2(12) .
C37 C12 C35 C44 177.8(8) .
C83 C21 C36 C22 1.9(9) .
Zr1 C21 C36 C22 -65.5(6) .
C83 C21 C36 C3 -169.7(7) .
Zr1 C21 C36 C3 122.8(7) .
C83 C21 C36 Zr1 67.4(5) .
C95 C22 C36 C21 -4.3(9) .
C23 C22 C36 C21 -174.2(7) .
Zr1 C22 C36 C21 62.5(6) .
C95 C22 C36 C3 166.6(8) .
C23 C22 C36 C3 -3.3(13) .
Zr1 C22 C36 C3 -126.6(9) .
C95 C22 C36 Zr1 -66.7(6) .
C23 C22 C36 Zr1 123.3(7) .
C14 C3 C36 C21 -149.1(8) .
C30 C3 C36 C21 32.3(11) .
C14 C3 C36 C22 41.1(13) .
C30 C3 C36 C22 -137.5(9) .
C14 C3 C36 Zr1 -60.4(10) .
C30 C3 C36 Zr1 121.0(7) .
Cl3 Zr1 C36 C21 156.3(4) .
Cl6 Zr1 C36 C21 -106.6(4) .
C19 Zr1 C36 C21 29.3(5) .
C18 Zr1 C36 C21 63.0(5) .
C83 Zr1 C36 C21 -38.9(5) .
C10 Zr1 C36 C21 19.5(6) .
C22 Zr1 C36 C21 -116.3(6) .
C95 Zr1 C36 C21 -80.2(5) .
C27 Zr1 C36 C21 69.8(7) .
C58 Zr1 C36 C21 86.8(5) .
Cl3 Zr1 C36 C22 -87.4(4) .
Cl6 Zr1 C36 C22 9.7(5) .
C19 Zr1 C36 C22 145.7(4) .
C18 Zr1 C36 C22 179.3(4) .
C83 Zr1 C36 C22 77.4(5) .
C21 Zr1 C36 C22 116.3(6) .
C10 Zr1 C36 C22 135.8(5) .
C95 Zr1 C36 C22 36.1(4) .
C27 Zr1 C36 C22 -173.9(5) .
C58 Zr1 C36 C22 -156.9(4) .
Cl3 Zr1 C36 C3 40.6(7) .
Cl6 Zr1 C36 C3 137.7(6) .
C19 Zr1 C36 C3 -86.4(7) .
C18 Zr1 C36 C3 -52.7(7) .
C83 Zr1 C36 C3 -154.7(8) .
C21 Zr1 C36 C3 -115.7(9) .
C10 Zr1 C36 C3 -96.2(7) .
C22 Zr1 C36 C3 128.0(9) .
C95 Zr1 C36 C3 164.0(8) .
C27 Zr1 C36 C3 -45.9(10) .
C58 Zr1 C36 C3 -28.9(8) .
C1 C5 C37 C66 -5.4(9) .
C20 C5 C37 C66 164.1(8) .
Zr2 C5 C37 C66 -67.3(5) .
C1 C5 C37 C12 -174.1(8) .
C20 C5 C37 C12 -4.6(14) .
Zr2 C5 C37 C12 124.0(9) .
C1 C5 C37 Zr2 61.9(5) .
C20 C5 C37 Zr2 -128.6(9) .
C35 C12 C37 C5 62.9(12) .
C34 C12 C37 C5 -118.1(10) .
C35 C12 C37 C66 -104.1(10) .
C34 C12 C37 C66 74.9(11) .
C35 C12 C37 Zr2 159.8(6) .
C34 C12 C37 Zr2 -21.3(11) .
Cl4 Zr2 C37 C5 87.6(5) .
Cl5 Zr2 C37 C5 -174.1(5) .
C55 Zr2 C37 C5 -47.4(6) .
C1 Zr2 C37 C5 -36.3(5) .
C102 Zr2 C37 C5 -77.8(5) .
C81 Zr2 C37 C5 -2.9(6) .
C88 Zr2 C37 C5 -89.0(7) .
C72 Zr2 C37 C5 136(4) .
C63 Zr2 C37 C5 37.7(8) .
C66 Zr2 C37 C5 -114.3(7) .
Cl4 Zr2 C37 C66 -158.2(5) .
Cl5 Zr2 C37 C66 -59.9(4) .
C55 Zr2 C37 C66 66.9(6) .
C1 Zr2 C37 C66 78.0(5) .
C102 Zr2 C37 C66 36.5(4) .
C81 Zr2 C37 C66 111.4(5) .
C88 Zr2 C37 C66 25.2(8) .
C5 Zr2 C37 C66 114.3(7) .
C72 Zr2 C37 C66 -109(4) .
C63 Zr2 C37 C66 151.9(5) .
Cl4 Zr2 C37 C12 -37.0(7) .
Cl5 Zr2 C37 C12 61.3(7) .
C55 Zr2 C37 C12 -171.9(6) .
C1 Zr2 C37 C12 -160.9(8) .
C102 Zr2 C37 C12 157.6(8) .
C81 Zr2 C37 C12 -127.5(6) .
C88 Zr2 C37 C12 146.4(6) .
C5 Zr2 C37 C12 -124.6(9) .
C72 Zr2 C37 C12 12(4) .
C63 Zr2 C37 C12 -86.9(8) .
C66 Zr2 C37 C12 121.2(9) .
C29 C11 C39 C51 1.5(12) .
C18 C11 C39 C51 -176.9(7) .
C12 C34 C40 C56 -1.3(13) .
C11 C29 C41 C70 -1.1(13) .
C9 C4 C42 C15 -0.2(13) .
C9 C4 C42 C83 178.7(8) .
C16 C15 C42 C4 0.3(12) .
C16 C15 C42 C83 -178.7(8) .
C52 C6 C43 C65 -1.2(14) .
C12 C35 C44 C56 0.7(13) .
C69 C13 C46 C32 3.6(12) .
C95 C13 C46 C32 -179.9(7) .
C86 C32 C46 C13 -2.1(12) .
C31 C33 C48 C7 -0.6(13) .
C31 C33 C48 C88 -178.2(8) .
C105 C7 C48 C33 1.1(14) .
C105 C7 C48 C88 178.7(9) .
C27 C10 C50 C75 42.0(13) .
C19 C10 C50 C75 -152.1(8) .
Zr1 C10 C50 C75 -63.0(11) .
C27 C10 C50 C109 -134.8(9) .
C19 C10 C50 C109 31.1(12) .
Zr1 C10 C50 C109 120.3(8) .
C11 C39 C51 C70 0.8(13) .
C43 C6 C52 C20 0.5(14) .
C2 C20 C52 C6 0.7(13) .
C5 C20 C52 C6 179.0(8) .
C64 C25 C54 C80 1.8(14) .
Cl4 Zr2 C55 C88 100.5(5) .
Cl5 Zr2 C55 C88 -23.8(5) .
C1 Zr2 C55 C88 -151.9(5) .
C102 Zr2 C55 C88 -118.5(5) .
C81 Zr2 C55 C88 113.5(7) .
C5 Zr2 C55 C88 -166.4(5) .
C37 Zr2 C55 C88 -142.8(5) .
C72 Zr2 C55 C88 36.9(5) .
C63 Zr2 C55 C88 76.3(5) .
C66 Zr2 C55 C88 -110.6(5) .
Cl4 Zr2 C55 C81 -13.0(6) .
Cl5 Zr2 C55 C81 -137.3(4) .
C1 Zr2 C55 C81 94.6(5) .
C102 Zr2 C55 C81 128.0(5) .
C88 Zr2 C55 C81 -113.5(7) .
C5 Zr2 C55 C81 80.0(5) .
C37 Zr2 C55 C81 103.7(5) .
C72 Zr2 C55 C81 -76.6(5) .
C63 Zr2 C55 C81 -37.2(4) .
C66 Zr2 C55 C81 135.8(5) .
C35 C44 C56 C40 -0.5(13) .
C34 C40 C56 C44 0.8(13) .
C14 C24 C57 C91 0.3(13) .
C19 C18 C58 C27 -2.2(9) .
C11 C18 C58 C27 -178.7(7) .
Zr1 C18 C58 C27 65.1(6) .
C19 C18 C58 C64 164.3(8) .
C11 C18 C58 C64 -12.1(14) .
Zr1 C18 C58 C64 -128.3(9) .
C19 C18 C58 Zr1 -67.3(6) .
C11 C18 C58 Zr1 116.3(8) .
C10 C27 C58 C18 3.3(9) .
C26 C27 C58 C18 171.8(7) .
Zr1 C27 C58 C18 -60.8(5) .
C10 C27 C58 C64 -163.9(8) .
C26 C27 C58 C64 4.6(13) .
Zr1 C27 C58 C64 132.0(8) .
C10 C27 C58 Zr1 64.1(6) .
C26 C27 C58 Zr1 -127.4(8) .
Cl3 Zr1 C58 C18 -122.0(4) .
Cl6 Zr1 C58 C18 142.7(4) .
C19 Zr1 C58 C18 38.7(4) .
C83 Zr1 C58 C18 19.7(6) .
C21 Zr1 C58 C18 -13.3(5) .
C10 Zr1 C58 C18 79.5(5) .
C36 Zr1 C58 C18 -49.0(5) .
C22 Zr1 C58 C18 -72.7(7) .
C95 Zr1 C58 C18 8.2(14) .
C27 Zr1 C58 C18 115.2(7) .
Cl3 Zr1 C58 C27 122.8(5) .
Cl6 Zr1 C58 C27 27.6(5) .
C19 Zr1 C58 C27 -76.4(5) .
C18 Zr1 C58 C27 -115.2(7) .
C83 Zr1 C58 C27 -95.5(5) .
C21 Zr1 C58 C27 -128.5(5) .
C10 Zr1 C58 C27 -35.7(4) .
C36 Zr1 C58 C27 -164.2(4) .
C22 Zr1 C58 C27 172.1(5) .
C95 Zr1 C58 C27 -107.0(11) .
Cl3 Zr1 C58 C64 0.1(7) .
Cl6 Zr1 C58 C64 -95.1(8) .
C19 Zr1 C58 C64 160.9(9) .
C18 Zr1 C58 C64 122.2(9) .
C83 Zr1 C58 C64 141.8(7) .
C21 Zr1 C58 C64 108.9(8) .
C10 Zr1 C58 C64 -158.3(9) .
C36 Zr1 C58 C64 73.2(8) .
C22 Zr1 C58 C64 49.4(10) .
C95 Zr1 C58 C64 130.3(11) .
C27 Zr1 C58 C64 -122.7(10) .
C23 C17 C59 C112 1.3(12) .
C112 C49 C60 C23 2.6(12) .
C17 C23 C60 C49 -0.9(11) .
C22 C23 C60 C49 -179.6(7) .
C28 C8 C62 C93 -0.7(12) .
C66 C8 C62 C93 173.3(8) .
Cl4 Zr2 C63 C81 -121.4(5) .
Cl5 Zr2 C63 C81 143.8(4) .
C55 Zr2 C63 C81 39.3(5) .
C1 Zr2 C63 C81 -13.1(5) .
C102 Zr2 C63 C81 18.9(6) .
C88 Zr2 C63 C81 80.1(5) .
C5 Zr2 C63 C81 -48.5(6) .
C37 Zr2 C63 C81 -70.6(7) .
C72 Zr2 C63 C81 116.9(7) .
C66 Zr2 C63 C81 13.2(12) .
Cl4 Zr2 C63 C72 121.7(5) .
Cl5 Zr2 C63 C72 27.0(5) .
C55 Zr2 C63 C72 -77.6(5) .
C1 Zr2 C63 C72 -130.0(5) .
C102 Zr2 C63 C72 -98.0(5) .
C81 Zr2 C63 C72 -116.9(7) .
C88 Zr2 C63 C72 -36.8(5) .
C5 Zr2 C63 C72 -165.4(5) .
C37 Zr2 C63 C72 172.5(5) .
C66 Zr2 C63 C72 -103.7(10) .
Cl4 Zr2 C63 C110 1.0(7) .
Cl5 Zr2 C63 C110 -93.8(8) .
C55 Zr2 C63 C110 161.7(9) .
C1 Zr2 C63 C110 109.3(8) .
C102 Zr2 C63 C110 141.3(7) .
C81 Zr2 C63 C110 122.4(10) .
C88 Zr2 C63 C110 -157.6(9) .
C5 Zr2 C63 C110 73.8(8) .
C37 Zr2 C63 C110 51.8(10) .
C72 Zr2 C63 C110 -120.7(10) .
C66 Zr2 C63 C110 135.6(10) .
C54 C25 C64 C74 0.5(13) .
C54 C25 C64 C58 -179.5(8) .
C18 C58 C64 C25 143.6(9) .
C27 C58 C64 C25 -52.1(13) .
Zr1 C58 C64 C25 49.0(12) .
C18 C58 C64 C74 -36.4(13) .
C27 C58 C64 C74 128.0(9) .
Zr1 C58 C64 C74 -131.0(7) .
C6 C43 C65 C2 0.7(13) .
C20 C2 C65 C43 0.6(12) .
C5 C37 C66 C102 5.4(9) .
C12 C37 C66 C102 174.6(8) .
Zr2 C37 C66 C102 -60.9(5) .
C5 C37 C66 C8 -159.6(8) .
C12 C37 C66 C8 9.6(13) .
Zr2 C37 C66 C8 134.2(8) .
C5 C37 C66 Zr2 66.2(6) .
C12 C37 C66 Zr2 -124.6(8) .
C28 C8 C66 C102 -41.3(12) .
C62 C8 C66 C102 144.8(9) .
C28 C8 C66 C37 120.5(9) .
C62 C8 C66 C37 -53.4(12) .
C28 C8 C66 Zr2 -137.7(7) .
C62 C8 C66 Zr2 48.4(12) .
Cl4 Zr2 C66 C102 139.2(4) .
Cl5 Zr2 C66 C102 -126.1(5) .
C55 Zr2 C66 C102 -14.8(5) .
C1 Zr2 C66 C102 38.1(5) .
C81 Zr2 C66 C102 17.5(6) .
C88 Zr2 C66 C102 -50.3(5) .
C5 Zr2 C66 C102 78.8(5) .
C37 Zr2 C66 C102 115.7(7) .
C72 Zr2 C66 C102 -71.5(7) .
C63 Zr2 C66 C102 7.9(12) .
Cl4 Zr2 C66 C37 23.4(5) .
Cl5 Zr2 C66 C37 118.2(5) .
C55 Zr2 C66 C37 -130.5(5) .
C1 Zr2 C66 C37 -77.6(5) .
C102 Zr2 C66 C37 -115.7(7) .
C81 Zr2 C66 C37 -98.3(5) .
C88 Zr2 C66 C37 -166.1(4) .
C5 Zr2 C66 C37 -36.9(4) .
C72 Zr2 C66 C37 172.8(5) .
C63 Zr2 C66 C37 -107.9(10) .
Cl4 Zr2 C66 C8 -99.5(8) .
Cl5 Zr2 C66 C8 -4.7(7) .
C55 Zr2 C66 C8 106.6(8) .
C1 Zr2 C66 C8 159.5(9) .
C102 Zr2 C66 C8 121.4(10) .
C81 Zr2 C66 C8 138.8(7) .
C88 Zr2 C66 C8 71.0(8) .
C5 Zr2 C66 C8 -159.8(9) .
C37 Zr2 C66 C8 -122.9(10) .
C72 Zr2 C66 C8 49.9(10) .
C63 Zr2 C66 C8 129.2(10) .
C110 C45 C67 C111 1.2(13) .
C86 C53 C69 C13 1.7(13) .
C46 C13 C69 C53 -3.4(12) .
C95 C13 C69 C53 179.8(7) .
C29 C41 C70 C51 3.6(14) .
C39 C51 C70 C41 -3.5(13) .
C89 C68 C71 C114 1.4(13) .
C89 C68 C71 C72 -175.3(7) .
C81 C63 C72 C88 3.8(9) .
C110 C63 C72 C88 -161.5(8) .
Zr2 C63 C72 C88 65.1(6) .
C81 C63 C72 C71 170.7(7) .
C110 C63 C72 C71 5.4(13) .
Zr2 C63 C72 C71 -128.0(8) .
C81 C63 C72 Zr2 -61.3(6) .
C110 C63 C72 Zr2 133.4(8) .
C114 C71 C72 C63 -95.5(10) .
C68 C71 C72 C63 81.2(11) .
C114 C71 C72 C88 69.1(11) .
C68 C71 C72 C88 -114.3(10) .
C114 C71 C72 Zr2 166.5(6) .
C68 C71 C72 Zr2 -16.9(12) .
Cl4 Zr2 C72 C63 -56.6(5) .
Cl5 Zr2 C72 C63 -154.9(5) .
C55 Zr2 C72 C63 78.4(5) .
C1 Zr2 C72 C63 67.1(6) .
C102 Zr2 C72 C63 110.8(5) .
C81 Zr2 C72 C63 36.1(5) .
C88 Zr2 C72 C63 115.8(7) .
C5 Zr2 C72 C63 26.4(8) .
C37 Zr2 C72 C63 -105(4) .
C66 Zr2 C72 C63 151.7(5) .
Cl4 Zr2 C72 C88 -172.4(4) .
Cl5 Zr2 C72 C88 89.3(4) .
C55 Zr2 C72 C88 -37.3(5) .
C1 Zr2 C72 C88 -48.6(6) .
C102 Zr2 C72 C88 -5.0(6) .
C81 Zr2 C72 C88 -79.6(5) .
C5 Zr2 C72 C88 -89.4(7) .
C37 Zr2 C72 C88 139(4) .
C63 Zr2 C72 C88 -115.8(7) .
C66 Zr2 C72 C88 35.9(7) .
Cl4 Zr2 C72 C71 64.6(7) .
Cl5 Zr2 C72 C71 -33.7(7) .
C55 Zr2 C72 C71 -160.3(8) .
C1 Zr2 C72 C71 -171.6(6) .
C102 Zr2 C72 C71 -128.0(7) .
C81 Zr2 C72 C71 157.4(8) .
C88 Zr2 C72 C71 -123.0(9) .
C5 Zr2 C72 C71 147.6(7) .
C37 Zr2 C72 C71 16(4) .
C63 Zr2 C72 C71 121.3(9) .
C66 Zr2 C72 C71 -87.1(9) .
C25 C64 C74 C101 -1.5(12) .
C58 C64 C74 C101 178.4(8) .
C109 C50 C75 C73 0.7(12) .
C10 C50 C75 C73 -176.0(8) .
C82 C73 C75 C50 -1.4(14) .
C87 C61 C78 C97 1.8(15) .
C33 C31 C79 C105 0.6(15) .
C25 C54 C80 C101 -2.9(14) .
C72 C63 C81 C55 -2.6(9) .
C110 C63 C81 C55 161.9(8) .
Zr2 C63 C81 C55 -67.0(5) .
C72 C63 C81 C119 -178.2(8) .
C110 C63 C81 C119 -13.7(14) .
Zr2 C63 C81 C119 117.4(9) .
C72 C63 C81 Zr2 64.4(6) .
C110 C63 C81 Zr2 -131.2(8) .
C88 C55 C81 C63 0.4(9) .
Zr2 C55 C81 C63 71.5(6) .
C88 C55 C81 C119 176.2(8) .
Zr2 C55 C81 C119 -112.6(8) .
C88 C55 C81 Zr2 -71.2(6) .
Cl4 Zr2 C81 C63 56.9(5) .
Cl5 Zr2 C81 C63 -51.2(6) .
C55 Zr2 C81 C63 -112.9(7) .
C1 Zr2 C81 C63 167.9(5) .
C102 Zr2 C81 C63 -166.0(5) .
C88 Zr2 C81 C63 -75.6(5) .
C5 Zr2 C81 C63 139.8(5) .
C37 Zr2 C81 C63 141.3(5) .
C72 Zr2 C81 C63 -35.5(4) .
C66 Zr2 C81 C63 -175.4(4) .
Cl4 Zr2 C81 C55 169.8(5) .
Cl5 Zr2 C81 C55 61.7(6) .
C1 Zr2 C81 C55 -79.3(5) .
C102 Zr2 C81 C55 -53.2(5) .
C88 Zr2 C81 C55 37.3(5) .
C5 Zr2 C81 C55 -107.4(5) .
C37 Zr2 C81 C55 -105.9(5) .
C72 Zr2 C81 C55 77.4(5) .
C63 Zr2 C81 C55 112.9(7) .
C66 Zr2 C81 C55 -62.6(6) .
Cl4 Zr2 C81 C119 -70.6(6) .
Cl5 Zr2 C81 C119 -178.7(5) .
C55 Zr2 C81 C119 119.7(9) .
C1 Zr2 C81 C119 40.4(6) .
C102 Zr2 C81 C119 66.5(7) .
C88 Zr2 C81 C119 156.9(8) .
C5 Zr2 C81 C119 12.3(7) .
C37 Zr2 C81 C119 13.8(8) .
C72 Zr2 C81 C119 -163.0(8) .
C63 Zr2 C81 C119 -127.5(9) .
C66 Zr2 C81 C119 57.1(8) .
C75 C73 C82 C115 1.1(15) .
C36 C21 C83 C95 1.0(9) .
Zr1 C21 C83 C95 71.7(5) .
C36 C21 C83 C42 176.6(7) .
Zr1 C21 C83 C42 -112.7(8) .
C36 C21 C83 Zr1 -70.7(6) .
C4 C42 C83 C21 -25.2(12) .
C15 C42 C83 C21 153.7(8) .
C4 C42 C83 C95 149.4(9) .
C15 C42 C83 C95 -31.8(13) .
C4 C42 C83 Zr1 -112.8(8) .
C15 C42 C83 Zr1 66.1(9) .
Cl3 Zr1 C83 C21 58.6(5) .
Cl6 Zr1 C83 C21 168.0(4) .
C19 Zr1 C83 C21 -78.8(5) .
C18 Zr1 C83 C21 -52.8(5) .
C10 Zr1 C83 C21 -107.4(5) .
C36 Zr1 C83 C21 37.1(4) .
C22 Zr1 C83 C21 76.9(5) .
C95 Zr1 C83 C21 112.1(6) .
C27 Zr1 C83 C21 -105.9(5) .
C58 Zr1 C83 C21 -63.4(6) .
Cl3 Zr1 C83 C95 -53.5(5) .
Cl6 Zr1 C83 C95 55.8(4) .
C19 Zr1 C83 C95 169.0(5) .
C18 Zr1 C83 C95 -164.9(4) .
C21 Zr1 C83 C95 -112.1(6) .
C10 Zr1 C83 C95 140.5(4) .
C36 Zr1 C83 C95 -75.0(5) .
C22 Zr1 C83 C95 -35.2(4) .
C27 Zr1 C83 C95 141.9(4) .
C58 Zr1 C83 C95 -175.5(4) .
Cl3 Zr1 C83 C42 177.9(5) .
Cl6 Zr1 C83 C42 -72.8(6) .
C19 Zr1 C83 C42 40.4(6) .
C18 Zr1 C83 C42 66.4(6) .
C21 Zr1 C83 C42 119.2(8) .
C10 Zr1 C83 C42 11.8(6) .
C36 Zr1 C83 C42 156.4(7) .
C22 Zr1 C83 C42 -163.9(7) .
C95 Zr1 C83 C42 -128.6(8) .
C27 Zr1 C83 C42 13.3(7) .
C58 Zr1 C83 C42 55.8(7) .
C103 C26 C84 C108 -1.0(13) .
C27 C26 C84 C108 177.2(9) .
C94 C38 C85 C124 -0.5(15) .
C69 C53 C86 C32 0.0(13) .
C46 C32 C86 C53 0.2(13) .
C119 C47 C87 C61 1.1(14) .
C78 C61 C87 C47 -1.9(14) .
C81 C55 C88 C72 2.0(9) .
Zr2 C55 C88 C72 -66.7(6) .
C81 C55 C88 C48 -168.6(8) .
Zr2 C55 C88 C48 122.8(8) .
C81 C55 C88 Zr2 68.6(6) .
C63 C72 C88 C55 -3.6(9) .
C71 C72 C88 C55 -170.0(8) .
Zr2 C72 C88 C55 62.8(5) .
C63 C72 C88 C48 166.5(8) .
C71 C72 C88 C48 0.1(14) .
Zr2 C72 C88 C48 -127.1(9) .
C63 C72 C88 Zr2 -66.4(6) .
C71 C72 C88 Zr2 127.2(8) .
C33 C48 C88 C55 -157.8(8) .
C7 C48 C88 C55 24.7(12) .
C33 C48 C88 C72 33.7(13) .
C7 C48 C88 C72 -143.8(9) .
C33 C48 C88 Zr2 -67.9(10) .
C7 C48 C88 Zr2 114.6(8) .
Cl4 Zr2 C88 C55 -105.2(5) .
Cl5 Zr2 C88 C55 158.3(5) .
C1 Zr2 C88 C55 28.7(5) .
C102 Zr2 C88 C55 61.4(5) .
C81 Zr2 C88 C55 -38.7(5) .
C5 Zr2 C88 C55 19.5(7) .
C37 Zr2 C88 C55 70.5(7) .
C72 Zr2 C88 C55 -114.7(7) .
C63 Zr2 C88 C55 -78.7(5) .
C66 Zr2 C88 C55 85.8(5) .
Cl4 Zr2 C88 C72 9.5(5) .
Cl5 Zr2 C88 C72 -87.0(4) .
C55 Zr2 C88 C72 114.7(7) .
C1 Zr2 C88 C72 143.4(5) .
C102 Zr2 C88 C72 176.2(5) .
C81 Zr2 C88 C72 76.0(5) .
C5 Zr2 C88 C72 134.2(5) .
C37 Zr2 C88 C72 -174.7(5) .
C63 Zr2 C88 C72 36.0(5) .
C66 Zr2 C88 C72 -159.5(4) .
Cl4 Zr2 C88 C48 136.4(6) .
Cl5 Zr2 C88 C48 39.9(7) .
C55 Zr2 C88 C48 -118.3(9) .
C1 Zr2 C88 C48 -89.7(7) .
C102 Zr2 C88 C48 -56.9(7) .
C81 Zr2 C88 C48 -157.1(8) .
C5 Zr2 C88 C48 -98.8(7) .
C37 Zr2 C88 C48 -47.8(10) .
C72 Zr2 C88 C48 126.9(9) .
C63 Zr2 C88 C48 163.0(8) .
C66 Zr2 C88 C48 -32.6(8) .
C71 C68 C89 C92 -0.8(13) .
C3 C30 C91 C57 0.0(13) .
C24 C57 C91 C30 -0.7(13) .
C68 C89 C92 C76 -0.7(14) .
C114 C76 C92 C89 1.7(16) .
C8 C62 C93 C99 -0.1(13) .
C85 C38 C94 C113 0.2(14) .
C85 C38 C94 C102 180.0(8) .
C36 C22 C95 C83 4.8(9) .
C23 C22 C95 C83 174.6(7) .
Zr1 C22 C95 C83 -61.2(5) .
C36 C22 C95 C13 -160.2(8) .
C23 C22 C95 C13 9.5(13) .
Zr1 C22 C95 C13 133.7(8) .
C36 C22 C95 Zr1 66.1(6) .
C23 C22 C95 Zr1 -124.2(8) .
C21 C83 C95 C22 -3.6(9) .
C42 C83 C95 C22 -178.8(8) .
Zr1 C83 C95 C22 64.7(6) .
C21 C83 C95 C13 162.3(7) .
C42 C83 C95 C13 -13.0(13) .
Zr1 C83 C95 C13 -129.4(7) .
C21 C83 C95 Zr1 -68.4(5) .
C42 C83 C95 Zr1 116.4(9) .
C46 C13 C95 C22 -57.1(12) .
C69 C13 C95 C22 119.4(9) .
C46 C13 C95 C83 140.0(8) .
C69 C13 C95 C83 -43.6(11) .
C46 C13 C95 Zr1 48.2(12) .
C69 C13 C95 Zr1 -135.3(7) .
Cl3 Zr1 C95 C22 25.8(5) .
Cl6 Zr1 C95 C22 121.4(5) .
C19 Zr1 C95 C22 -128.5(5) .
C18 Zr1 C95 C22 -95.2(5) .
C83 Zr1 C95 C22 -116.4(7) .
C21 Zr1 C95 C22 -77.1(5) .
C10 Zr1 C95 C22 -164.8(5) .
C36 Zr1 C95 C22 -36.9(5) .
C27 Zr1 C95 C22 172.3(5) .
C58 Zr1 C95 C22 -101.4(12) .
Cl3 Zr1 C95 C83 142.2(4) .
Cl6 Zr1 C95 C83 -122.3(4) .
C19 Zr1 C95 C83 -12.1(5) .
C18 Zr1 C95 C83 21.2(6) .
C21 Zr1 C95 C83 39.2(4) .
C10 Zr1 C95 C83 -48.4(5) .
C36 Zr1 C95 C83 79.5(5) .
C22 Zr1 C95 C83 116.4(7) .
C27 Zr1 C95 C83 -71.3(7) .
C58 Zr1 C95 C83 15.0(13) .
Cl3 Zr1 C95 C13 -101.6(7) .
Cl6 Zr1 C95 C13 -6.0(7) .
C19 Zr1 C95 C13 104.2(8) .
C18 Zr1 C95 C13 137.4(7) .
C83 Zr1 C95 C13 116.2(9) .
C21 Zr1 C95 C13 155.5(9) .
C10 Zr1 C95 C13 67.9(8) .
C36 Zr1 C95 C13 -164.2(9) .
C22 Zr1 C95 C13 -127.4(10) .
C27 Zr1 C95 C13 44.9(10) .
C58 Zr1 C95 C13 131.2(11) .
C61 C78 C97 C119 -0.9(14) .
C62 C93 C99 C104 1.3(14) .
C111 C77 C100 C110 -1.8(13) .
C64 C74 C101 C80 0.4(13) .
C54 C80 C101 C74 1.8(14) .
C5 C1 C102 C66 0.1(9) .
Zr2 C1 C102 C66 71.8(6) .
C5 C1 C102 C94 173.5(7) .
Zr2 C1 C102 C94 -114.8(8) .
C5 C1 C102 Zr2 -71.7(5) .
C37 C66 C102 C1 -3.3(9) .
C8 C66 C102 C1 161.2(8) .
Zr2 C66 C102 C1 -67.3(6) .
C37 C66 C102 C94 -176.5(8) .
C8 C66 C102 C94 -12.0(14) .
Zr2 C66 C102 C94 119.6(9) .
C37 C66 C102 Zr2 64.0(6) .
C8 C66 C102 Zr2 -131.5(8) .
C38 C94 C102 C1 -26.0(13) .
C113 C94 C102 C1 153.8(8) .
C38 C94 C102 C66 146.2(9) .
C113 C94 C102 C66 -34.0(13) .
C38 C94 C102 Zr2 -114.1(8) .
C113 C94 C102 Zr2 65.7(10) .
Cl4 Zr2 C102 C1 57.4(6) .
Cl5 Zr2 C102 C1 167.2(5) .
C55 Zr2 C102 C1 -79.5(5) .
C81 Zr2 C102 C1 -52.9(5) .
C88 Zr2 C102 C1 -107.8(5) .
C5 Zr2 C102 C1 38.1(5) .
C37 Zr2 C102 C1 77.7(5) .
C72 Zr2 C102 C1 -105.2(5) .
C63 Zr2 C102 C1 -63.0(6) .
C66 Zr2 C102 C1 114.3(7) .
Cl4 Zr2 C102 C66 -56.9(5) .
Cl5 Zr2 C102 C66 52.9(5) .
C55 Zr2 C102 C66 166.3(5) .
C1 Zr2 C102 C66 -114.3(7) .
C81 Zr2 C102 C66 -167.2(5) .
C88 Zr2 C102 C66 137.9(5) .
C5 Zr2 C102 C66 -76.2(5) .
C37 Zr2 C102 C66 -36.6(4) .
C72 Zr2 C102 C66 140.5(4) .
C63 Zr2 C102 C66 -177.3(4) .
Cl4 Zr2 C102 C94 176.3(5) .
Cl5 Zr2 C102 C94 -73.8(7) .
C55 Zr2 C102 C94 39.5(7) .
C1 Zr2 C102 C94 119.0(9) .
C81 Zr2 C102 C94 66.1(7) .
C88 Zr2 C102 C94 11.1(7) .
C5 Zr2 C102 C94 157.0(8) .
C37 Zr2 C102 C94 -163.4(8) .
C72 Zr2 C102 C94 13.8(8) .
C63 Zr2 C102 C94 56.0(8) .
C66 Zr2 C102 C94 -126.8(9) .
C84 C26 C103 C106 -1.9(13) .
C27 C26 C103 C106 179.8(8) .
C8 C28 C104 C99 0.8(14) .
C93 C99 C104 C28 -1.6(14) .
C48 C7 C105 C79 -0.7(15) .
C31 C79 C105 C7 -0.1(15) .
C26 C103 C106 C98 3.9(14) .
C108 C98 C106 C103 -2.9(14) .
C4 C9 C107 C16 0.2(13) .
C15 C16 C107 C9 -0.1(13) .
C26 C84 C108 C98 2.0(15) .
C106 C98 C108 C84 0.0(14) .
C75 C50 C109 C115 0.2(13) .
C10 C50 C109 C115 177.1(8) .
C67 C45 C110 C100 -0.7(12) .
C67 C45 C110 C63 -175.9(8) .
C77 C100 C110 C45 1.0(12) .
C77 C100 C110 C63 175.8(8) .
C81 C63 C110 C45 -44.3(12) .
C72 C63 C110 C45 118.0(9) .
Zr2 C63 C110 C45 -141.7(7) .
C81 C63 C110 C100 140.9(9) .
C72 C63 C110 C100 -56.8(12) .
Zr2 C63 C110 C100 43.5(12) .
C100 C77 C111 C67 2.4(13) .
C45 C67 C111 C77 -2.0(13) .
C17 C59 C112 C49 0.5(12) .
C60 C49 C112 C59 -2.4(13) .
C38 C94 C113 C123 -1.4(13) .
C102 C94 C113 C123 178.8(8) .
C68 C71 C114 C76 -0.4(13) .
C72 C71 C114 C76 176.3(8) .
C92 C76 C114 C71 -1.1(15) .
C50 C109 C115 C82 -0.4(14) .
C73 C82 C115 C109 -0.2(14) .
C87 C47 C119 C97 -0.2(13) .
C87 C47 C119 C81 179.2(8) .
C78 C97 C119 C47 0.1(13) .
C78 C97 C119 C81 -179.3(8) .
C63 C81 C119 C47 -31.3(13) .
C55 C81 C119 C47 153.8(8) .
Zr2 C81 C119 C47 67.0(10) .
C63 C81 C119 C97 148.0(9) .
C55 C81 C119 C97 -26.9(13) .
Zr2 C81 C119 C97 -113.7(8) .
C94 C113 C123 C124 3.1(15) .
C113 C123 C124 C85 -3.5(15) .
C38 C85 C124 C123 2.1(15) .
C121 C90 C120 C125 -175.4(14) 2_545
