#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/94/4339461.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_4339461
loop_
_publ_author_name
'Matsuo, Tsukasa'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Anisole-diphenoxide ligands and their zirconium dichloride and dialkyl
 complexes.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8426
_journal_page_last               8434
_journal_paper_doi               10.1021/ic7011167
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C79 H113 Cl4 O6 Zr2 '
_chemical_formula_sum            'C79 H113 Cl4 O6 Zr2'
_chemical_formula_weight         1483.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.240(7)
_cell_angle_beta                 103.929(6)
_cell_angle_gamma                106.4080(11)
_cell_formula_units_Z            2
_cell_length_a                   14.655(7)
_cell_length_b                   17.712(9)
_cell_length_c                   17.960(9)
_cell_measurement_reflns_used    12465
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4057(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31173
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1566.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     875
_refine_ls_number_reflns         14057
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0003Fo² + 4.5000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                12734
_reflns_number_total             14055
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic7011167-file001.cif
_cod_data_source_block           '__[tBuO2O]2Zr2Cl4'
_cod_original_formula_sum        'C79 H113 Cl4 O6 Zr2 '
_cod_database_code               4339461
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Zr(1) Zr 0.76254(4) 0.63840(4) 0.75667(3) 0.02181(16) Uani 1.00 1 d .
Zr(2) Zr 0.68686(4) 0.42551(4) 0.81582(3) 0.02310(17) Uani 1.00 1 d .
Cl(1) Cl 0.80646(12) 0.63945(11) 0.63575(10) 0.0329(4) Uani 1.00 1 d .
Cl(2) Cl 0.78447(11) 0.49276(9) 0.72986(9) 0.0254(4) Uani 1.00 1 d .
Cl(3) Cl 0.66565(11) 0.57307(9) 0.84458(9) 0.0237(4) Uani 1.00 1 d .
Cl(4) Cl 0.77902(13) 0.33227(11) 0.80273(10) 0.0353(4) Uani 1.00 1 d .
O(1) O 0.7177(3) 0.7315(2) 0.7711(2) 0.0270(12) Uani 1.00 1 d .
O(2) O 0.5998(2) 0.5516(2) 0.6574(2) 0.0201(10) Uani 1.00 1 d .
O(3) O 0.5709(3) 0.3621(2) 0.7159(2) 0.0260(11) Uani 1.00 1 d .
O(4) O 0.6312(3) 0.3984(2) 0.8959(2) 0.0270(12) Uani 1.00 1 d .
O(5) O 0.8388(2) 0.5166(2) 0.9246(2) 0.0244(11) Uani 1.00 1 d .
O(6) O 0.8963(3) 0.6919(2) 0.8393(2) 0.0249(11) Uani 1.00 1 d .
C(1) C 0.6811(4) 0.7932(3) 0.7613(3) 0.0286(18) Uani 1.00 1 d .
C(2) C 0.7050(5) 0.8681(3) 0.8276(3) 0.0340(19) Uani 1.00 1 d .
C(3) C 0.6563(6) 0.9220(4) 0.8112(4) 0.051(2) Uani 1.00 1 d .
C(4) C 0.5916(6) 0.9074(4) 0.7351(4) 0.060(2) Uani 1.00 1 d .
C(5) C 0.5745(5) 0.8355(4) 0.6701(4) 0.047(2) Uani 1.00 1 d .
C(6) C 0.6178(5) 0.7782(3) 0.6827(3) 0.0297(18) Uani 1.00 1 d .
C(7) C 0.5878(4) 0.6972(3) 0.6118(3) 0.0265(17) Uani 1.00 1 d .
C(8) C 0.5072(4) 0.5658(3) 0.6448(3) 0.0203(15) Uani 1.00 1 d .
C(9) C 0.4992(4) 0.6309(3) 0.6163(3) 0.0225(16) Uani 1.00 1 d .
C(10) C 0.4060(4) 0.6373(3) 0.5938(3) 0.0277(18) Uani 1.00 1 d .
C(11) C 0.3209(4) 0.5828(4) 0.6002(3) 0.0280(18) Uani 1.00 1 d .
C(12) C 0.3343(4) 0.5226(3) 0.6343(3) 0.0257(17) Uani 1.00 1 d .
C(13) C 0.4262(4) 0.5127(3) 0.6556(3) 0.0232(16) Uani 1.00 1 d .
C(14) C 0.4354(4) 0.4473(3) 0.6935(3) 0.0257(17) Uani 1.00 1 d .
C(15) C 0.4828(4) 0.3199(3) 0.6502(3) 0.0251(17) Uani 1.00 1 d .
C(16) C 0.4154(4) 0.3602(3) 0.6360(3) 0.0248(16) Uani 1.00 1 d .
C(17) C 0.3247(5) 0.3186(4) 0.5697(4) 0.0341(19) Uani 1.00 1 d .
C(18) C 0.2992(5) 0.2372(4) 0.5196(4) 0.039(2) Uani 1.00 1 d .
C(19) C 0.3681(5) 0.1983(4) 0.5340(4) 0.041(2) Uani 1.00 1 d .
C(20) C 0.4604(5) 0.2366(3) 0.5975(3) 0.0322(19) Uani 1.00 1 d .
C(21) C 0.7791(5) 0.8898(3) 0.9152(3) 0.0322(18) Uani 1.00 1 d .
C(22) C 0.7340(5) 0.8245(4) 0.9518(4) 0.041(2) Uani 1.00 1 d .
C(23) C 0.8838(5) 0.8894(4) 0.9133(4) 0.042(2) Uani 1.00 1 d .
C(24) C 0.7986(5) 0.9779(4) 0.9735(4) 0.045(2) Uani 1.00 1 d .
C(25) C 0.5405(9) 0.9677(6) 0.7201(5) 0.109(4) Uani 1.00 1 d .
C(26) C 0.2173(5) 0.5918(4) 0.5716(4) 0.034(2) Uani 1.00 1 d .
C(27) C 0.1360(5) 0.5307(5) 0.5890(5) 0.056(2) Uani 1.00 1 d .
C(28) C 0.2285(6) 0.6819(5) 0.6179(5) 0.066(3) Uani 1.00 1 d .
C(29) C 0.1847(5) 0.5746(5) 0.4801(4) 0.055(2) Uani 1.00 1 d .
C(30) C 0.5346(6) 0.1904(4) 0.6089(4) 0.041(2) Uani 1.00 1 d .
C(31) C 0.4921(7) 0.1019(4) 0.5426(4) 0.066(2) Uani 1.00 1 d .
C(32) C 0.5496(5) 0.1767(4) 0.6918(4) 0.044(2) Uani 1.00 1 d .
C(33) C 0.6331(5) 0.2390(4) 0.5996(4) 0.044(2) Uani 1.00 1 d .
C(34) C 0.1988(6) 0.1921(5) 0.4481(4) 0.062(2) Uani 1.00 1 d .
C(35) C 0.5922(4) 0.4896(4) 0.5803(3) 0.0294(18) Uani 1.00 1 d .
C(36) C 0.6074(4) 0.3724(3) 0.9566(3) 0.0254(17) Uani 1.00 1 d .
C(37) C 0.5093(4) 0.3473(3) 0.9589(3) 0.0249(17) Uani 1.00 1 d .
C(38) C 0.4975(5) 0.3266(4) 1.0270(3) 0.0350(19) Uani 1.00 1 d .
C(39) C 0.5776(5) 0.3257(4) 1.0902(3) 0.0322(19) Uani 1.00 1 d .
C(40) C 0.6717(4) 0.3483(3) 1.0831(3) 0.0296(18) Uani 1.00 1 d .
C(41) C 0.6891(4) 0.3727(3) 1.0180(3) 0.0261(17) Uani 1.00 1 d .
C(42) C 0.7963(4) 0.4047(3) 1.0165(4) 0.0301(18) Uani 1.00 1 d .
C(43) C 0.8544(4) 0.5526(4) 1.0096(3) 0.0227(17) Uani 1.00 1 d .
C(44) C 0.8417(4) 0.4995(4) 1.0544(3) 0.0273(18) Uani 1.00 1 d .
C(45) C 0.8716(4) 0.5375(4) 1.1403(3) 0.0281(18) Uani 1.00 1 d .
C(46) C 0.9120(4) 0.6235(4) 1.1810(3) 0.0309(18) Uani 1.00 1 d .
C(47) C 0.9184(4) 0.6740(4) 1.1320(3) 0.0299(18) Uani 1.00 1 d .
C(48) C 0.8890(4) 0.6390(4) 1.0461(3) 0.0244(17) Uani 1.00 1 d .
C(49) C 0.8936(4) 0.6964(4) 0.9970(3) 0.0274(18) Uani 1.00 1 d .
C(50) C 0.9888(4) 0.7258(3) 0.9005(3) 0.0222(16) Uani 1.00 1 d .
C(51) C 0.9908(4) 0.7266(3) 0.9781(3) 0.0241(17) Uani 1.00 1 d .
C(52) C 1.0828(4) 0.7594(3) 1.0424(3) 0.0296(18) Uani 1.00 1 d .
C(53) C 1.1743(4) 0.7934(3) 1.0289(4) 0.0305(18) Uani 1.00 1 d .
C(54) C 1.1693(4) 0.7937(3) 0.9514(3) 0.0260(17) Uani 1.00 1 d .
C(55) C 1.0801(4) 0.7612(3) 0.8867(3) 0.0241(17) Uani 1.00 1 d .
C(56) C 0.4179(4) 0.3433(4) 0.8939(3) 0.0323(19) Uani 1.00 1 d .
C(57) C 0.4305(5) 0.4301(4) 0.8912(4) 0.042(2) Uani 1.00 1 d .
C(58) C 0.4059(5) 0.2827(4) 0.8119(4) 0.045(2) Uani 1.00 1 d .
C(59) C 0.3192(5) 0.3102(5) 0.9109(4) 0.051(2) Uani 1.00 1 d .
C(60) C 0.5602(5) 0.3023(4) 1.1626(4) 0.046(2) Uani 1.00 1 d .
C(61) C 0.9452(5) 0.6610(4) 1.2743(4) 0.038(2) Uani 1.00 1 d .
C(62) C 1.0005(9) 0.7529(5) 1.3055(4) 0.103(3) Uani 1.00 1 d .
C(63) C 0.8531(6) 0.6373(6) 1.2992(4) 0.069(3) Uani 1.00 1 d .
C(64) C 1.0166(6) 0.6216(6) 1.3118(4) 0.069(3) Uani 1.00 1 d .
C(65) C 1.0840(4) 0.7635(4) 0.8024(3) 0.0314(19) Uani 1.00 1 d .
C(66) C 1.1912(5) 0.8089(4) 0.8058(4) 0.045(2) Uani 1.00 1 d .
C(67) C 1.0179(5) 0.8122(4) 0.7717(4) 0.038(2) Uani 1.00 1 d .
C(68) C 1.0484(5) 0.6724(4) 0.7431(4) 0.040(2) Uani 1.00 1 d .
C(69) C 1.2755(5) 0.8269(4) 1.1003(4) 0.046(2) Uani 1.00 1 d .
C(70) C 0.9339(4) 0.5172(4) 0.9127(3) 0.0293(18) Uani 1.00 1 d .
C(71) C 0.5575(17) 0.9153(14) 1.0949(14) 0.239(9) Uiso 1.00 1 d .
C(72) C 0.5021(19) 0.9294(16) 1.0084(16) 0.241(10) Uiso 1.00 1 d .
C(73) C 0.5303(15) 1.0070(14) 1.0511(11) 0.190(7) Uiso 1.00 1 d .
C(74) C -0.107(2) 0.9414(18) 0.2057(18) 0.332(14) Uiso 1.00 1 d .
C(75) C -0.0093(14) 0.9382(10) 0.1862(10) 0.145(5) Uiso 1.00 1 d .
C(76) C 0.0411(17) 0.9745(12) 0.2539(12) 0.073(5) Uiso 0.50 1 d P
C(77) C 0.121(2) 0.9601(14) 0.2477(15) 0.216(9) Uiso 1.00 1 d .
C(78) C 0.1809(15) 0.9732(12) 0.3483(13) 0.063(5) Uiso 0.50 1 d P
C(79) C 0.2389(14) 0.9518(11) 0.3387(11) 0.151(6) Uiso 1.00 1 d .
C(80) C 0.0772(16) 0.9257(12) 0.1849(12) 0.070(5) Uiso 0.50 1 d P
C(81) C 0.194(2) 0.9635(18) 0.3120(19) 0.095(8) Uiso 0.50 1 d P
H(1) H 0.6688 0.9724 0.8562 0.057 Uiso 1.00 1 c R
H(2) H 0.5338 0.8262 0.6149 0.052 Uiso 1.00 1 c R
H(3) H 0.5685 0.7069 0.5606 0.032 Uiso 1.00 1 c R
H(4) H 0.6442 0.6784 0.6153 0.032 Uiso 1.00 1 c R
H(5) H 0.3981 0.6797 0.5707 0.035 Uiso 1.00 1 c R
H(6) H 0.2771 0.4858 0.6420 0.032 Uiso 1.00 1 c R
H(7) H 0.5035 0.4680 0.7322 0.031 Uiso 1.00 1 c R
H(8) H 0.3874 0.4413 0.7225 0.031 Uiso 1.00 1 c R
H(9) H 0.2793 0.3483 0.5599 0.040 Uiso 1.00 1 c R
H(10) H 0.3507 0.1414 0.4972 0.042 Uiso 1.00 1 c R
H(11) H 0.6694 0.8266 0.9544 0.048 Uiso 1.00 1 c R
H(12) H 0.7239 0.7688 0.9164 0.048 Uiso 1.00 1 c R
H(13) H 0.7788 0.8364 1.0065 0.048 Uiso 1.00 1 c R
H(14) H 0.8762 0.8347 0.8777 0.044 Uiso 1.00 1 c R
H(15) H 0.9130 0.9322 0.8925 0.044 Uiso 1.00 1 c R
H(16) H 0.9279 0.9014 0.9683 0.044 Uiso 1.00 1 c R
H(17) H 0.8441 0.9895 1.0278 0.050 Uiso 1.00 1 c R
H(18) H 0.8283 1.0194 0.9515 0.050 Uiso 1.00 1 c R
H(19) H 0.7345 0.9805 0.9770 0.050 Uiso 1.00 1 c R
H(20) H 0.5961 1.0194 0.7321 0.119 Uiso 1.00 1 c R
H(21) H 0.4965 0.9485 0.6636 0.119 Uiso 1.00 1 c R
H(22) H 0.5024 0.9778 0.7565 0.118 Uiso 1.00 1 c R
H(23) H 0.0720 0.5377 0.5708 0.078 Uiso 1.00 1 c R
H(24) H 0.1285 0.4735 0.5603 0.078 Uiso 1.00 1 c R
H(25) H 0.1563 0.5420 0.6476 0.078 Uiso 1.00 1 c R
H(26) H 0.2509 0.6928 0.6764 0.088 Uiso 1.00 1 c R
H(27) H 0.2795 0.7198 0.6052 0.088 Uiso 1.00 1 c R
H(28) H 0.1655 0.6909 0.6018 0.088 Uiso 1.00 1 c R
H(29) H 0.1198 0.5801 0.4613 0.069 Uiso 1.00 1 c R
H(30) H 0.2353 0.6150 0.4693 0.069 Uiso 1.00 1 c R
H(31) H 0.1792 0.5180 0.4513 0.070 Uiso 1.00 1 c R
H(32) H 0.4304 0.0677 0.5471 0.075 Uiso 1.00 1 c R
H(33) H 0.4773 0.1078 0.4893 0.075 Uiso 1.00 1 c R
H(34) H 0.5412 0.0750 0.5488 0.075 Uiso 1.00 1 c R
H(35) H 0.4851 0.1434 0.6929 0.052 Uiso 1.00 1 c R
H(36) H 0.5964 0.1478 0.6997 0.052 Uiso 1.00 1 c R
H(37) H 0.5768 0.2313 0.7355 0.052 Uiso 1.00 1 c R
H(38) H 0.6800 0.2100 0.6049 0.057 Uiso 1.00 1 c R
H(39) H 0.6162 0.2429 0.5454 0.057 Uiso 1.00 1 c R
H(40) H 0.6641 0.2952 0.6409 0.057 Uiso 1.00 1 c R
H(41) H 0.1433 0.1880 0.4692 0.061 Uiso 1.00 1 c R
H(42) H 0.1941 0.2220 0.4100 0.061 Uiso 1.00 1 c R
H(43) H 0.1953 0.1359 0.4198 0.061 Uiso 1.00 1 c R
H(44) H 0.5363 0.4374 0.5664 0.037 Uiso 1.00 1 c R
H(45) H 0.5808 0.5117 0.5362 0.037 Uiso 1.00 1 c R
H(46) H 0.6547 0.4792 0.5877 0.037 Uiso 1.00 1 c R
H(47) H 0.4312 0.3125 1.0327 0.040 Uiso 1.00 1 c R
H(48) H 0.7278 0.3481 1.1246 0.034 Uiso 1.00 1 c R
H(49) H 0.8379 0.3810 1.0463 0.039 Uiso 1.00 1 c R
H(50) H 0.7938 0.3880 0.9599 0.039 Uiso 1.00 1 c R
H(51) H 0.8629 0.5007 1.1717 0.036 Uiso 1.00 1 c R
H(52) H 0.9433 0.7347 1.1584 0.036 Uiso 1.00 1 c R
H(53) H 0.8394 0.6664 0.9445 0.034 Uiso 1.00 1 c R
H(54) H 0.8826 0.7452 1.0270 0.034 Uiso 1.00 1 c R
H(55) H 1.0851 0.7607 1.0971 0.034 Uiso 1.00 1 c R
H(56) H 1.2314 0.8179 0.9414 0.032 Uiso 1.00 1 c R
H(57) H 0.4921 0.4537 0.8805 0.053 Uiso 1.00 1 c R
H(58) H 0.3730 0.4275 0.8488 0.053 Uiso 1.00 1 c R
H(59) H 0.4345 0.4654 0.9443 0.053 Uiso 1.00 1 c R
H(60) H 0.3968 0.2275 0.8154 0.049 Uiso 1.00 1 c R
H(61) H 0.3483 0.2788 0.7689 0.049 Uiso 1.00 1 c R
H(62) H 0.4671 0.3034 0.7996 0.049 Uiso 1.00 1 c R
H(63) H 0.3237 0.3482 0.9628 0.061 Uiso 1.00 1 c R
H(64) H 0.2631 0.3074 0.8672 0.061 Uiso 1.00 1 c R
H(65) H 0.3085 0.2545 0.9136 0.061 Uiso 1.00 1 c R
H(66) H 0.4893 0.2879 1.1570 0.056 Uiso 1.00 1 c R
H(67) H 0.5789 0.2539 1.1624 0.056 Uiso 1.00 1 c R
H(68) H 0.6012 0.3487 1.2138 0.056 Uiso 1.00 1 c R
H(69) H 1.0215 0.7748 1.3649 0.102 Uiso 1.00 1 c R
H(70) H 1.0597 0.7651 1.2888 0.102 Uiso 1.00 1 c R
H(71) H 0.9565 0.7792 1.2829 0.102 Uiso 1.00 1 c R
H(72) H 0.8740 0.6600 1.3586 0.080 Uiso 1.00 1 c R
H(73) H 0.8061 0.6609 1.2758 0.080 Uiso 1.00 1 c R
H(74) H 0.8206 0.5766 1.2799 0.080 Uiso 1.00 1 c R
H(75) H 0.9835 0.5609 1.2926 0.089 Uiso 1.00 1 c R
H(76) H 1.0762 0.6358 1.2959 0.088 Uiso 1.00 1 c R
H(77) H 1.0364 0.6444 1.3712 0.088 Uiso 1.00 1 c R
H(78) H 1.2352 0.7807 0.8244 0.053 Uiso 1.00 1 c R
H(79) H 1.1891 0.8080 0.7512 0.053 Uiso 1.00 1 c R
H(80) H 1.2170 0.8667 0.8431 0.053 Uiso 1.00 1 c R
H(81) H 1.0457 0.8701 0.8092 0.046 Uiso 1.00 1 c R
H(82) H 1.0176 0.8109 0.7173 0.046 Uiso 1.00 1 c R
H(83) H 0.9493 0.7855 0.7697 0.046 Uiso 1.00 1 c R
H(84) H 0.9798 0.6426 0.7391 0.049 Uiso 1.00 1 c R
H(85) H 1.0496 0.6726 0.6894 0.049 Uiso 1.00 1 c R
H(86) H 1.0920 0.6445 0.7631 0.049 Uiso 1.00 1 c R
H(87) H 1.2797 0.7810 1.1191 0.049 Uiso 1.00 1 c R
H(88) H 1.3335 0.8476 1.0841 0.049 Uiso 1.00 1 c R
H(89) H 1.2748 0.8721 1.1443 0.049 Uiso 1.00 1 c R
H(90) H 0.9598 0.4832 0.9399 0.037 Uiso 1.00 1 c R
H(91) H 0.9231 0.4947 0.8546 0.037 Uiso 1.00 1 c R
H(92) H 0.9824 0.5747 0.9362 0.037 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zr Zr -2.967 0.560
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl(1) Zr(1) Cl(2) 85.97(6) yes . .
Cl(1) Zr(1) Cl(3) 155.74(4) yes . .
Cl(1) Zr(1) O(1) 98.66(15) yes . .
Cl(1) Zr(1) O(2) 82.38(11) yes . .
Cl(1) Zr(1) O(6) 99.81(14) yes . .
Cl(2) Zr(1) Cl(3) 77.68(5) yes . .
Cl(2) Zr(1) O(1) 168.17(12) yes . .
Cl(2) Zr(1) O(2) 81.54(11) yes . .
Cl(2) Zr(1) O(6) 89.39(14) yes . .
Cl(3) Zr(1) O(1) 94.35(15) yes . .
Cl(3) Zr(1) O(2) 77.63(11) yes . .
Cl(3) Zr(1) O(6) 97.84(14) yes . .
O(1) Zr(1) O(2) 88.25(14) yes . .
O(1) Zr(1) O(6) 100.45(17) yes . .
O(2) Zr(1) O(6) 170.53(18) yes . .
Cl(2) Zr(2) Cl(3) 77.36(5) yes . .
Cl(2) Zr(2) Cl(4) 85.23(6) yes . .
Cl(2) Zr(2) O(3) 88.67(14) yes . .
Cl(2) Zr(2) O(4) 168.32(10) yes . .
Cl(2) Zr(2) O(5) 81.80(11) yes . .
Cl(3) Zr(2) Cl(4) 155.17(5) yes . .
Cl(3) Zr(2) O(3) 98.01(14) yes . .
Cl(3) Zr(2) O(4) 94.66(15) yes . .
Cl(3) Zr(2) O(5) 77.66(12) yes . .
Cl(4) Zr(2) O(3) 99.15(14) yes . .
Cl(4) Zr(2) O(4) 99.51(16) yes . .
Cl(4) Zr(2) O(5) 82.50(12) yes . .
O(3) Zr(2) O(4) 101.01(17) yes . .
O(3) Zr(2) O(5) 170.18(18) yes . .
O(4) Zr(2) O(5) 88.21(14) yes . .
Zr(1) Cl(2) Zr(2) 102.95(6) yes . .
Zr(1) Cl(3) Zr(2) 102.00(6) yes . .
Zr(1) O(1) C(1) 166.0(4) yes . .
Zr(1) O(2) C(8) 129.2(2) yes . .
Zr(1) O(2) C(35) 119.2(3) yes . .
C(8) O(2) C(35) 108.1(3) yes . .
Zr(2) O(3) C(15) 173.8(4) yes . .
Zr(2) O(4) C(36) 167.8(4) yes . .
Zr(2) O(5) C(43) 128.8(3) yes . .
Zr(2) O(5) C(70) 117.7(2) yes . .
C(43) O(5) C(70) 110.4(4) yes . .
Zr(1) O(6) C(50) 175.9(4) yes . .
O(1) C(1) C(2) 121.9(5) yes . .
O(1) C(1) C(6) 116.9(5) yes . .
C(2) C(1) C(6) 121.1(6) yes . .
C(1) C(2) C(3) 116.2(5) yes . .
C(1) C(2) C(21) 123.1(6) yes . .
C(3) C(2) C(21) 120.7(5) yes . .
C(2) C(3) C(4) 123.6(6) yes . .
C(3) C(4) C(5) 118.6(8) yes . .
C(3) C(4) C(25) 121.8(7) yes . .
C(5) C(4) C(25) 119.6(7) yes . .
C(4) C(5) C(6) 120.8(7) yes . .
C(1) C(6) C(5) 119.5(5) yes . .
C(1) C(6) C(7) 122.1(6) yes . .
C(5) C(6) C(7) 118.2(5) yes . .
C(6) C(7) C(9) 108.4(5) yes . .
O(2) C(8) C(9) 118.3(5) yes . .
O(2) C(8) C(13) 120.0(6) yes . .
C(9) C(8) C(13) 121.6(6) yes . .
C(7) C(9) C(8) 124.3(6) yes . .
C(7) C(9) C(10) 117.6(6) yes . .
C(8) C(9) C(10) 118.0(5) yes . .
C(9) C(10) C(11) 122.4(7) yes . .
C(10) C(11) C(12) 117.4(6) yes . .
C(10) C(11) C(26) 119.9(6) yes . .
C(12) C(11) C(26) 122.7(6) yes . .
C(11) C(12) C(13) 121.9(6) yes . .
C(8) C(13) C(12) 118.5(6) yes . .
C(8) C(13) C(14) 122.7(6) yes . .
C(12) C(13) C(14) 118.8(5) yes . .
C(13) C(14) C(16) 117.4(5) yes . .
O(3) C(15) C(16) 118.5(5) yes . .
O(3) C(15) C(20) 121.1(6) yes . .
C(16) C(15) C(20) 120.4(5) yes . .
C(14) C(16) C(15) 121.4(4) yes . .
C(14) C(16) C(17) 118.7(6) yes . .
C(15) C(16) C(17) 119.8(5) yes . .
C(16) C(17) C(18) 121.1(7) yes . .
C(17) C(18) C(19) 118.3(5) yes . .
C(17) C(18) C(34) 120.5(7) yes . .
C(19) C(18) C(34) 121.2(6) yes . .
C(18) C(19) C(20) 123.5(6) yes . .
C(15) C(20) C(19) 116.8(7) yes . .
C(15) C(20) C(30) 122.3(5) yes . .
C(19) C(20) C(30) 120.8(5) yes . .
C(2) C(21) C(22) 109.2(4) yes . .
C(2) C(21) C(23) 111.4(6) yes . .
C(2) C(21) C(24) 112.4(6) yes . .
C(22) C(21) C(23) 109.2(6) yes . .
C(22) C(21) C(24) 108.5(6) yes . .
C(23) C(21) C(24) 105.9(4) yes . .
C(11) C(26) C(27) 111.7(6) yes . .
C(11) C(26) C(28) 108.6(4) yes . .
C(11) C(26) C(29) 109.4(6) yes . .
C(27) C(26) C(28) 108.6(7) yes . .
C(27) C(26) C(29) 108.8(5) yes . .
C(28) C(26) C(29) 109.7(7) yes . .
C(20) C(30) C(31) 111.5(6) yes . .
C(20) C(30) C(32) 109.6(6) yes . .
C(20) C(30) C(33) 109.5(6) yes . .
C(31) C(30) C(32) 105.9(6) yes . .
C(31) C(30) C(33) 106.6(7) yes . .
C(32) C(30) C(33) 113.8(5) yes . .
O(4) C(36) C(37) 122.8(5) yes . .
O(4) C(36) C(41) 116.0(5) yes . .
C(37) C(36) C(41) 121.2(6) yes . .
C(36) C(37) C(38) 116.3(5) yes . .
C(36) C(37) C(56) 124.0(6) yes . .
C(38) C(37) C(56) 119.7(6) yes . .
C(37) C(38) C(39) 124.2(6) yes . .
C(38) C(39) C(40) 116.7(6) yes . .
C(38) C(39) C(60) 121.9(6) yes . .
C(40) C(39) C(60) 121.3(6) yes . .
C(39) C(40) C(41) 121.7(6) yes . .
C(36) C(41) C(40) 119.7(6) yes . .
C(36) C(41) C(42) 120.2(6) yes . .
C(40) C(41) C(42) 119.9(5) yes . .
C(41) C(42) C(44) 110.0(5) yes . .
O(5) C(43) C(44) 118.5(5) yes . .
O(5) C(43) C(48) 119.1(6) yes . .
C(44) C(43) C(48) 122.2(5) yes . .
C(42) C(44) C(43) 124.1(5) yes . .
C(42) C(44) C(45) 118.5(6) yes . .
C(43) C(44) C(45) 117.3(5) yes . .
C(44) C(45) C(46) 123.3(7) yes . .
C(45) C(46) C(47) 116.7(5) yes . .
C(45) C(46) C(61) 121.0(7) yes . .
C(47) C(46) C(61) 122.3(5) yes . .
C(46) C(47) C(48) 122.0(6) yes . .
C(43) C(48) C(47) 118.3(6) yes . .
C(43) C(48) C(49) 122.4(5) yes . .
C(47) C(48) C(49) 119.4(5) yes . .
C(48) C(49) C(51) 116.9(6) yes . .
O(6) C(50) C(51) 117.7(5) yes . .
O(6) C(50) C(55) 122.2(5) yes . .
C(51) C(50) C(55) 120.1(4) yes . .
C(49) C(51) C(50) 121.6(5) yes . .
C(49) C(51) C(52) 118.2(6) yes . .
C(50) C(51) C(52) 120.1(6) yes . .
C(51) C(52) C(53) 120.2(6) yes . .
C(52) C(53) C(54) 118.2(5) yes . .
C(52) C(53) C(69) 119.2(6) yes . .
C(54) C(53) C(69) 122.6(6) yes . .
C(53) C(54) C(55) 123.0(6) yes . .
C(50) C(55) C(54) 118.4(6) yes . .
C(50) C(55) C(65) 123.2(4) yes . .
C(54) C(55) C(65) 118.4(6) yes . .
C(37) C(56) C(57) 110.1(4) yes . .
C(37) C(56) C(58) 108.8(6) yes . .
C(37) C(56) C(59) 112.3(6) yes . .
C(57) C(56) C(58) 111.5(6) yes . .
C(57) C(56) C(59) 107.2(7) yes . .
C(58) C(56) C(59) 106.9(4) yes . .
C(46) C(61) C(62) 111.7(6) yes . .
C(46) C(61) C(63) 108.4(5) yes . .
C(46) C(61) C(64) 109.1(6) yes . .
C(62) C(61) C(63) 112.4(8) yes . .
C(62) C(61) C(64) 107.7(6) yes . .
C(63) C(61) C(64) 107.5(7) yes . .
C(55) C(65) C(66) 112.3(4) yes . .
C(55) C(65) C(67) 109.8(6) yes . .
C(55) C(65) C(68) 108.3(5) yes . .
C(66) C(65) C(67) 107.0(6) yes . .
C(66) C(65) C(68) 106.9(6) yes . .
C(67) C(65) C(68) 112.6(4) yes . .
C(71) C(72) C(73) 87.8(19) yes . .
C(71) C(72) C(73) 153.9(17) yes . 2_677
C(73) C(72) C(73) 66.2(18) yes . 2_677
C(72) C(73) C(72) 114(2) yes . 2_677
C(72) C(73) C(73) 72.2(18) yes . 2_677
C(72) C(73) C(73) 41.6(12) yes 2_677 2_677
C(74) C(75) C(76) 92(2) yes . .
C(74) C(75) C(77) 135.2(18) yes . .
C(74) C(75) C(80) 165(2) yes . .
C(76) C(75) C(77) 44.5(17) yes . .
C(76) C(75) C(80) 79.3(19) yes . .
C(77) C(75) C(80) 34.8(12) yes . .
C(75) C(76) C(77) 97(2) yes . .
C(75) C(76) C(80) 55.8(16) yes . .
C(77) C(76) C(80) 41.2(14) yes . .
C(75) C(77) C(76) 38.5(12) yes . .
C(75) C(77) C(78) 134(2) yes . .
C(75) C(77) C(80) 46.7(19) yes . .
C(75) C(77) C(81) 155(2) yes . .
C(76) C(77) C(78) 100(2) yes . .
C(76) C(77) C(80) 85(2) yes . .
C(76) C(77) C(81) 123(2) yes . .
C(78) C(77) C(80) 156(2) yes . .
C(78) C(77) C(81) 22.6(19) yes . .
C(80) C(77) C(81) 145(3) yes . .
C(77) C(78) C(79) 97(2) yes . .
C(77) C(78) C(81) 46(3) yes . .
C(79) C(78) C(81) 52(3) yes . .
C(78) C(79) C(81) 42(3) yes . .
C(75) C(80) C(76) 44.9(12) yes . .
C(75) C(80) C(77) 98(2) yes . .
C(76) C(80) C(77) 54(2) yes . .
C(77) C(81) C(78) 111(4) yes . .
C(77) C(81) C(79) 159(4) yes . .
C(78) C(81) C(79) 86(4) yes . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Zr(1) Cl(1) 2.412(2) yes .
Zr(1) Cl(2) 2.6228(18) yes .
Zr(1) Cl(3) 2.6381(18) yes .
Zr(1) O(1) 1.921(5) yes .
Zr(1) O(2) 2.382(3) yes .
Zr(1) O(6) 1.937(3) yes .
Zr(2) Cl(2) 2.6298(18) yes .
Zr(2) Cl(3) 2.6496(18) yes .
Zr(2) Cl(4) 2.412(2) yes .
Zr(2) O(3) 1.940(3) yes .
Zr(2) O(4) 1.917(4) yes .
Zr(2) O(5) 2.366(3) yes .
O(1) C(1) 1.378(9) yes .
O(2) C(8) 1.425(8) yes .
O(2) C(35) 1.480(7) yes .
O(3) C(15) 1.369(6) yes .
O(4) C(36) 1.369(8) yes .
O(5) C(43) 1.424(7) yes .
O(5) C(70) 1.457(8) yes .
O(6) C(50) 1.371(6) yes .
C(1) C(2) 1.417(8) yes .
C(1) C(6) 1.399(9) yes .
C(2) C(3) 1.393(12) yes .
C(2) C(21) 1.558(8) yes .
C(3) C(4) 1.372(11) yes .
C(4) C(5) 1.395(10) yes .
C(4) C(25) 1.509(16) yes .
C(5) C(6) 1.379(11) yes .
C(6) C(7) 1.512(8) yes .
C(7) C(9) 1.521(8) yes .
C(8) C(9) 1.400(10) yes .
C(8) C(13) 1.381(8) yes .
C(9) C(10) 1.373(10) yes .
C(10) C(11) 1.395(9) yes .
C(11) C(12) 1.397(10) yes .
C(11) C(26) 1.549(10) yes .
C(12) C(13) 1.383(10) yes .
C(13) C(14) 1.510(10) yes .
C(14) C(16) 1.515(8) yes .
C(15) C(16) 1.387(10) yes .
C(15) C(20) 1.422(8) yes .
C(16) C(17) 1.397(7) yes .
C(17) C(18) 1.371(9) yes .
C(18) C(19) 1.387(12) yes .
C(18) C(34) 1.530(9) yes .
C(19) C(20) 1.386(8) yes .
C(20) C(30) 1.542(12) yes .
C(21) C(22) 1.543(10) yes .
C(21) C(23) 1.545(11) yes .
C(21) C(24) 1.535(9) yes .
C(26) C(27) 1.522(11) yes .
C(26) C(28) 1.535(11) yes .
C(26) C(29) 1.516(10) yes .
C(30) C(31) 1.540(8) yes .
C(30) C(32) 1.546(11) yes .
C(30) C(33) 1.530(11) yes .
C(36) C(37) 1.395(9) yes .
C(36) C(41) 1.417(9) yes .
C(37) C(38) 1.401(10) yes .
C(37) C(56) 1.521(9) yes .
C(38) C(39) 1.430(9) yes .
C(39) C(40) 1.371(10) yes .
C(39) C(60) 1.521(11) yes .
C(40) C(41) 1.400(10) yes .
C(41) C(42) 1.522(9) yes .
C(42) C(44) 1.508(8) yes .
C(43) C(44) 1.391(10) yes .
C(43) C(48) 1.380(8) yes .
C(44) C(45) 1.410(8) yes .
C(45) C(46) 1.380(8) yes .
C(46) C(47) 1.410(11) yes .
C(46) C(61) 1.524(9) yes .
C(47) C(48) 1.406(8) yes .
C(48) C(49) 1.508(10) yes .
C(49) C(51) 1.526(9) yes .
C(50) C(51) 1.384(9) yes .
C(50) C(55) 1.418(9) yes .
C(51) C(52) 1.394(7) yes .
C(52) C(53) 1.413(10) yes .
C(53) C(54) 1.378(10) yes .
C(53) C(69) 1.544(8) yes .
C(54) C(55) 1.372(7) yes .
C(55) C(65) 1.539(10) yes .
C(56) C(57) 1.511(11) yes .
C(56) C(58) 1.512(9) yes .
C(56) C(59) 1.535(10) yes .
C(61) C(62) 1.475(10) yes .
C(61) C(63) 1.505(12) yes .
C(61) C(64) 1.536(14) yes .
C(65) C(66) 1.528(10) yes .
C(65) C(67) 1.564(11) yes .
C(65) C(68) 1.537(8) yes .
C(71) C(72) 1.69(4) yes .
C(72) C(73) 1.27(3) yes .
C(72) C(73) 1.82(4) yes 2_677
C(73) C(73) 1.75(2) yes 2_677
C(74) C(75) 1.57(4) yes .
C(75) C(76) 1.15(2) yes .
C(75) C(77) 1.84(3) yes .
C(75) C(80) 1.35(3) yes .
C(76) C(77) 1.30(4) yes .
C(76) C(80) 1.60(3) yes .
C(77) C(78) 1.73(3) yes .
C(77) C(80) 1.06(2) yes .
C(77) C(81) 1.34(4) yes .
C(78) C(79) 1.06(3) yes .
C(78) C(81) 0.71(4) yes .
C(79) C(81) 0.83(4) yes .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
C(7) C(18) 3.449(11) 2_666
C(9) C(35) 3.311(7) 2_666
C(10) C(35) 3.348(9) 2_666
C(18) C(7) 3.449(11) 2_666
C(35) C(9) 3.311(7) 2_666
C(35) C(10) 3.348(9) 2_666
C(42) C(53) 3.561(10) 2_767
C(42) C(70) 3.568(8) 2_767
C(44) C(70) 3.310(9) 2_767
C(45) C(70) 3.515(10) 2_767
C(47) C(59) 3.489(10) 2_667
C(52) C(80) 3.39(2) 1_656
C(53) C(42) 3.561(10) 2_767
C(59) C(47) 3.489(10) 2_667
C(70) C(42) 3.568(8) 2_767
C(70) C(44) 3.310(9) 2_767
C(70) C(45) 3.515(10) 2_767
C(70) C(70) 3.563(10) 2_767
C(80) C(52) 3.39(2) 1_454
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_3
_geom_torsion_site_symmetry_4
Cl(1) Zr(1) Cl(2) Zr(2) -161.44(5) . .
Cl(1) Zr(1) Cl(3) Zr(2) 48.21(17) . .
Cl(1) Zr(1) O(1) C(1) 24.7(16) . .
Cl(1) Zr(1) O(2) C(8) -117.9(4) . .
Cl(1) Zr(1) O(2) C(35) 38.4(4) . .
Cl(1) Zr(1) O(6) C(50) -142(6) . .
Cl(2) Zr(1) Cl(3) Zr(2) -0.52(4) . .
Cl(3) Zr(1) Cl(2) Zr(2) 0.53(4) . .
Cl(2) Zr(1) O(1) C(1) -87.6(18) . .
O(1) Zr(1) Cl(2) Zr(2) -47.9(6) . .
Cl(2) Zr(1) O(2) C(8) 155.1(4) . .
Cl(2) Zr(1) O(2) C(35) -48.6(4) . .
O(2) Zr(1) Cl(2) Zr(2) -78.56(11) . .
Cl(2) Zr(1) O(6) C(50) -56(6) . .
O(6) Zr(1) Cl(2) Zr(2) 98.69(14) . .
Cl(3) Zr(1) O(1) C(1) -134.7(15) . .
O(1) Zr(1) Cl(3) Zr(2) 170.63(10) . .
Cl(3) Zr(1) O(2) C(8) 75.9(4) . .
Cl(3) Zr(1) O(2) C(35) -127.8(4) . .
O(2) Zr(1) Cl(3) Zr(2) 83.38(11) . .
Cl(3) Zr(1) O(6) C(50) 21(6) . .
O(6) Zr(1) Cl(3) Zr(2) -88.17(14) . .
O(1) Zr(1) O(2) C(8) -18.9(4) . .
O(1) Zr(1) O(2) C(35) 137.4(4) . .
O(2) Zr(1) O(1) C(1) -57.3(16) . .
O(1) Zr(1) O(6) C(50) 117(6) . .
O(6) Zr(1) O(1) C(1) 126.5(15) . .
O(2) Zr(1) O(6) C(50) -39(6) . .
O(6) Zr(1) O(2) C(8) 138.1(10) . .
O(6) Zr(1) O(2) C(35) -65.6(12) . .
Cl(2) Zr(2) Cl(3) Zr(1) 0.52(4) . .
Cl(3) Zr(2) Cl(2) Zr(1) -0.53(4) . .
Cl(4) Zr(2) Cl(2) Zr(1) -162.72(5) . .
Cl(2) Zr(2) O(3) C(15) -134(4) . .
O(3) Zr(2) Cl(2) Zr(1) 97.98(14) . .
Cl(2) Zr(2) O(4) C(36) -93.9(17) . .
O(4) Zr(2) Cl(2) Zr(1) -48.2(7) . .
Cl(2) Zr(2) O(5) C(43) 154.3(5) . .
Cl(2) Zr(2) O(5) C(70) -47.4(4) . .
O(5) Zr(2) Cl(2) Zr(1) -79.63(12) . .
Cl(4) Zr(2) Cl(3) Zr(1) 47.07(15) . .
Cl(3) Zr(2) O(3) C(15) -57(4) . .
O(3) Zr(2) Cl(3) Zr(1) -86.29(15) . .
Cl(3) Zr(2) O(4) C(36) -140.2(14) . .
O(4) Zr(2) Cl(3) Zr(1) 171.89(11) . .
Cl(3) Zr(2) O(5) C(43) 75.6(5) . .
Cl(3) Zr(2) O(5) C(70) -126.2(4) . .
O(5) Zr(2) Cl(3) Zr(1) 84.75(12) . .
Cl(4) Zr(2) O(3) C(15) 141(4) . .
Cl(4) Zr(2) O(4) C(36) 19.3(14) . .
Cl(4) Zr(2) O(5) C(43) -119.4(5) . .
Cl(4) Zr(2) O(5) C(70) 38.8(4) . .
O(3) Zr(2) O(4) C(36) 120.7(14) . .
O(4) Zr(2) O(3) C(15) 39(4) . .
O(3) Zr(2) O(5) C(43) 140.2(10) . .
O(3) Zr(2) O(5) C(70) -61.6(12) . .
O(5) Zr(2) O(3) C(15) -120(3) . .
O(4) Zr(2) O(5) C(43) -19.6(5) . .
O(4) Zr(2) O(5) C(70) 138.6(4) . .
O(5) Zr(2) O(4) C(36) -62.8(14) . .
Zr(1) O(1) C(1) C(2) -157.1(12) . .
Zr(1) O(1) C(1) C(6) 24(2) . .
Zr(1) O(2) C(8) C(9) 67.7(6) . .
Zr(1) O(2) C(8) C(13) -116.4(4) . .
C(35) O(2) C(8) C(9) -90.6(5) . .
C(35) O(2) C(8) C(13) 85.3(6) . .
Zr(2) O(3) C(15) C(16) 45(4) . .
Zr(2) O(3) C(15) C(20) -135(3) . .
Zr(2) O(4) C(36) C(37) -151.0(12) . .
Zr(2) O(4) C(36) C(41) 29.3(17) . .
Zr(2) O(5) C(43) C(44) 67.2(7) . .
Zr(2) O(5) C(43) C(48) -117.8(5) . .
C(70) O(5) C(43) C(44) -92.3(6) . .
C(70) O(5) C(43) C(48) 82.7(7) . .
Zr(1) O(6) C(50) C(51) -32(6) . .
Zr(1) O(6) C(50) C(55) 149(5) . .
O(1) C(1) C(2) C(3) -174.6(6) . .
O(1) C(1) C(2) C(21) 3.8(11) . .
O(1) C(1) C(6) C(5) 176.5(6) . .
O(1) C(1) C(6) C(7) 1.7(10) . .
C(2) C(1) C(6) C(5) -2.7(11) . .
C(2) C(1) C(6) C(7) -177.5(6) . .
C(6) C(1) C(2) C(3) 4.5(11) . .
C(6) C(1) C(2) C(21) -177.0(6) . .
C(1) C(2) C(3) C(4) -2.6(12) . .
C(1) C(2) C(21) C(22) -64.4(9) . .
C(1) C(2) C(21) C(23) 56.3(8) . .
C(1) C(2) C(21) C(24) 175.1(7) . .
C(3) C(2) C(21) C(22) 114.0(8) . .
C(3) C(2) C(21) C(23) -125.3(7) . .
C(3) C(2) C(21) C(24) -6.5(10) . .
C(21) C(2) C(3) C(4) 178.9(8) . .
C(2) C(3) C(4) C(5) -1.1(14) . .
C(2) C(3) C(4) C(25) -180.0(8) . .
C(3) C(4) C(5) C(6) 3.1(13) . .
C(25) C(4) C(5) C(6) -178.0(8) . .
C(4) C(5) C(6) C(1) -1.3(12) . .
C(4) C(5) C(6) C(7) 173.7(7) . .
C(1) C(6) C(7) C(9) 82.8(8) . .
C(5) C(6) C(7) C(9) -92.1(8) . .
C(6) C(7) C(9) C(8) -103.0(7) . .
C(6) C(7) C(9) C(10) 74.5(6) . .
O(2) C(8) C(9) C(7) -11.1(7) . .
O(2) C(8) C(9) C(10) 171.4(4) . .
O(2) C(8) C(13) C(12) -173.0(4) . .
O(2) C(8) C(13) C(14) 10.0(7) . .
C(9) C(8) C(13) C(12) 2.8(8) . .
C(9) C(8) C(13) C(14) -174.2(5) . .
C(13) C(8) C(9) C(7) 173.1(5) . .
C(13) C(8) C(9) C(10) -4.4(8) . .
C(7) C(9) C(10) C(11) -176.1(5) . .
C(8) C(9) C(10) C(11) 1.6(8) . .
C(9) C(10) C(11) C(12) 2.8(8) . .
C(9) C(10) C(11) C(26) -178.3(5) . .
C(10) C(11) C(12) C(13) -4.5(8) . .
C(10) C(11) C(26) C(27) -176.1(5) . .
C(10) C(11) C(26) C(28) -56.4(8) . .
C(10) C(11) C(26) C(29) 63.4(7) . .
C(12) C(11) C(26) C(27) 2.7(8) . .
C(12) C(11) C(26) C(28) 122.5(7) . .
C(12) C(11) C(26) C(29) -117.8(7) . .
C(26) C(11) C(12) C(13) 176.6(5) . .
C(11) C(12) C(13) C(8) 1.8(8) . .
C(11) C(12) C(13) C(14) 179.0(5) . .
C(8) C(13) C(14) C(16) -90.9(6) . .
C(12) C(13) C(14) C(16) 92.1(7) . .
C(13) C(14) C(16) C(15) 129.8(7) . .
C(13) C(14) C(16) C(17) -53.2(9) . .
O(3) C(15) C(16) C(14) -2.8(10) . .
O(3) C(15) C(16) C(17) -179.7(6) . .
O(3) C(15) C(20) C(19) 178.3(6) . .
O(3) C(15) C(20) C(30) -2.3(11) . .
C(16) C(15) C(20) C(19) -1.7(11) . .
C(16) C(15) C(20) C(30) 177.7(7) . .
C(20) C(15) C(16) C(14) 177.2(6) . .
C(20) C(15) C(16) C(17) 0.3(8) . .
C(14) C(16) C(17) C(18) -174.8(7) . .
C(15) C(16) C(17) C(18) 2.2(11) . .
C(16) C(17) C(18) C(19) -3.1(12) . .
C(16) C(17) C(18) C(34) 179.0(7) . .
C(17) C(18) C(19) C(20) 1.6(12) . .
C(34) C(18) C(19) C(20) 179.5(8) . .
C(18) C(19) C(20) C(15) 0.7(12) . .
C(18) C(19) C(20) C(30) -178.7(7) . .
C(15) C(20) C(30) C(31) -179.1(7) . .
C(15) C(20) C(30) C(32) 64.1(8) . .
C(15) C(20) C(30) C(33) -61.4(8) . .
C(19) C(20) C(30) C(31) 0.2(8) . .
C(19) C(20) C(30) C(32) -116.6(7) . .
C(19) C(20) C(30) C(33) 118.0(7) . .
O(4) C(36) C(37) C(38) -176.7(5) . .
O(4) C(36) C(37) C(56) 2.0(9) . .
O(4) C(36) C(41) C(40) 179.0(5) . .
O(4) C(36) C(41) C(42) 2.9(8) . .
C(37) C(36) C(41) C(40) -0.7(9) . .
C(37) C(36) C(41) C(42) -176.7(5) . .
C(41) C(36) C(37) C(38) 2.9(9) . .
C(41) C(36) C(37) C(56) -178.3(5) . .
C(36) C(37) C(38) C(39) -3.2(9) . .
C(36) C(37) C(56) C(57) -62.9(8) . .
C(36) C(37) C(56) C(58) 59.6(8) . .
C(36) C(37) C(56) C(59) 177.7(6) . .
C(38) C(37) C(56) C(57) 115.9(7) . .
C(38) C(37) C(56) C(58) -121.7(6) . .
C(38) C(37) C(56) C(59) -3.5(8) . .
C(56) C(37) C(38) C(39) 177.9(6) . .
C(37) C(38) C(39) C(40) 1.2(9) . .
C(37) C(38) C(39) C(60) -179.7(6) . .
C(38) C(39) C(40) C(41) 1.2(9) . .
C(60) C(39) C(40) C(41) -177.9(6) . .
C(39) C(40) C(41) C(36) -1.5(9) . .
C(39) C(40) C(41) C(42) 174.6(5) . .
C(36) C(41) C(42) C(44) 82.0(7) . .
C(40) C(41) C(42) C(44) -94.0(7) . .
C(41) C(42) C(44) C(43) -104.9(7) . .
C(41) C(42) C(44) C(45) 73.7(7) . .
O(5) C(43) C(44) C(42) -10.3(9) . .
O(5) C(43) C(44) C(45) 171.1(5) . .
O(5) C(43) C(48) C(47) -170.6(5) . .
O(5) C(43) C(48) C(49) 11.1(9) . .
C(44) C(43) C(48) C(47) 4.2(9) . .
C(44) C(43) C(48) C(49) -174.1(6) . .
C(48) C(43) C(44) C(42) 174.9(6) . .
C(48) C(43) C(44) C(45) -3.7(9) . .
C(42) C(44) C(45) C(46) -178.6(6) . .
C(43) C(44) C(45) C(46) 0.0(9) . .
C(44) C(45) C(46) C(47) 2.9(10) . .
C(44) C(45) C(46) C(61) -178.5(6) . .
C(45) C(46) C(47) C(48) -2.4(10) . .
C(45) C(46) C(61) C(62) 171.0(8) . .
C(45) C(46) C(61) C(63) -64.7(10) . .
C(45) C(46) C(61) C(64) 52.0(9) . .
C(47) C(46) C(61) C(62) -10.6(11) . .
C(47) C(46) C(61) C(63) 113.7(8) . .
C(47) C(46) C(61) C(64) -129.5(7) . .
C(61) C(46) C(47) C(48) 179.0(6) . .
C(46) C(47) C(48) C(43) -1.0(10) . .
C(46) C(47) C(48) C(49) 177.4(6) . .
C(43) C(48) C(49) C(51) -89.2(6) . .
C(47) C(48) C(49) C(51) 92.5(7) . .
C(48) C(49) C(51) C(50) 134.6(6) . .
C(48) C(49) C(51) C(52) -48.7(7) . .
O(6) C(50) C(51) C(49) -4.1(9) . .
O(6) C(50) C(51) C(52) 179.2(6) . .
O(6) C(50) C(55) C(54) -179.9(4) . .
O(6) C(50) C(55) C(65) -0.9(10) . .
C(51) C(50) C(55) C(54) 1.6(10) . .
C(51) C(50) C(55) C(65) -179.4(6) . .
C(55) C(50) C(51) C(49) 174.4(6) . .
C(55) C(50) C(51) C(52) -2.2(10) . .
C(49) C(51) C(52) C(53) -175.7(6) . .
C(50) C(51) C(52) C(53) 1.0(10) . .
C(51) C(52) C(53) C(54) 0.7(10) . .
C(51) C(52) C(53) C(69) -178.1(6) . .
C(52) C(53) C(54) C(55) -1.3(10) . .
C(69) C(53) C(54) C(55) 177.4(6) . .
C(53) C(54) C(55) C(50) 0.1(8) . .
C(53) C(54) C(55) C(65) -178.9(6) . .
C(50) C(55) C(65) C(66) 177.3(6) . .
C(50) C(55) C(65) C(67) 58.3(7) . .
C(50) C(55) C(65) C(68) -64.9(8) . .
C(54) C(55) C(65) C(66) -3.8(9) . .
C(54) C(55) C(65) C(67) -122.7(6) . .
C(54) C(55) C(65) C(68) 114.0(6) . .
C(71) C(72) C(73) C(72) 177.5(19) . 2_677
C(71) C(72) C(73) C(73) 177.5(19) . 2_677
C(71) C(72) C(73) C(72) -6(6) 2_677 2_677
C(71) C(72) C(73) C(73) -6(4) 2_677 .
C(74) C(75) C(76) C(77) 167(2) . .
C(74) C(75) C(76) C(80) 167(2) . .
C(74) C(75) C(77) C(76) -18(3) . .
C(74) C(75) C(77) C(78) 15(3) . .
C(74) C(75) C(77) C(80) 161(3) . .
C(74) C(75) C(77) C(81) 32(6) . .
C(74) C(75) C(80) C(76) -57(5) . .
C(74) C(75) C(80) C(77) -57(6) . .
C(76) C(75) C(77) C(78) 33(2) . .
C(76) C(75) C(77) C(80) 180(2) . .
C(76) C(75) C(77) C(81) 50(5) . .
C(77) C(75) C(76) C(80) -0.2(15) . .
C(76) C(75) C(80) C(77) -0.3(19) . .
C(80) C(75) C(76) C(77) 0.2(15) . .
C(77) C(75) C(80) C(76) 0.3(19) . .
C(80) C(75) C(77) C(76) -180(2) . .
C(80) C(75) C(77) C(78) -147(3) . .
C(80) C(75) C(77) C(81) -129(6) . .
C(75) C(76) C(77) C(78) -156.6(18) . .
C(75) C(76) C(77) C(80) -0.3(19) . .
C(75) C(76) C(77) C(81) -157(2) . .
C(75) C(76) C(80) C(77) 180(2) . .
C(77) C(76) C(80) C(75) -180(2) . .
C(80) C(76) C(77) C(75) 0.3(19) . .
C(80) C(76) C(77) C(78) -156(2) . .
C(80) C(76) C(77) C(81) -157(3) . .
C(75) C(77) C(78) C(79) 151(2) . .
C(75) C(77) C(78) C(81) 161(4) . .
C(75) C(77) C(80) C(76) -0.2(17) . .
C(75) C(77) C(81) C(78) -34(7) . .
C(75) C(77) C(81) C(79) 111(12) . .
C(76) C(77) C(78) C(79) 172(2) . .
C(76) C(77) C(78) C(81) -179(3) . .
C(76) C(77) C(80) C(75) 0.2(17) . .
C(76) C(77) C(81) C(78) 1(4) . .
C(76) C(77) C(81) C(79) 145(11) . .
C(78) C(77) C(80) C(75) 104(7) . .
C(78) C(77) C(80) C(76) 104(7) . .
C(80) C(77) C(78) C(79) 71(8) . .
C(80) C(77) C(78) C(81) 80(8) . .
C(78) C(77) C(81) C(79) 144(14) . .
C(81) C(77) C(78) C(79) -9(3) . .
C(80) C(77) C(81) C(78) -136(5) . .
C(80) C(77) C(81) C(79) 8(15) . .
C(81) C(77) C(80) C(75) 145(5) . .
C(81) C(77) C(80) C(76) 145(6) . .
C(77) C(78) C(79) C(81) 9(3) . .
C(77) C(78) C(81) C(79) -168(4) . .
C(79) C(78) C(81) C(77) 168(4) . .
C(78) C(79) C(81) C(77) -147(13) . .
