#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:51:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180017 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/11/7031184.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_7031184
loop_
_publ_author_name
'Rosen, Thomas C.'
'Kirschbaum, Kristin'
'Giolando, Dean M.'
_publ_section_title
;
 Homoleptic phenolate complexes of zirconium(iv): syntheses and structural
 characterization of the first six coordinate complexes
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              120
_journal_paper_doi               10.1039/b207299h
_journal_year                    2003
_chemical_formula_sum            'C52 H56 Cl6 Na2 O10 Zr'
_chemical_formula_weight         1190.87
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.212(1)
_cell_angle_beta                 109.659(1)
_cell_angle_gamma                96.699(1)
_cell_formula_units_Z            1
_cell_length_a                   10.8102(2)
_cell_length_b                   12.1126(3)
_cell_length_c                   12.2598(2)
_cell_measurement_reflns_used    7940
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.69
_cell_volume                     1356.35(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL and the Toledo cifomatic'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'CCD detector Smart Platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16012
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.991925
_exptl_absorpt_correction_T_min  0.854298
_exptl_absorpt_correction_type
'Empirical :Multipole Expansion (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+0.2280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                5771
_reflns_number_total             7139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207299h.txt
_cod_data_source_block           '[Na(THF)2]2[Zr(OC6H4-2-Cl)6]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7031184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr1 Zr 0.0000 0.0000 0.5000 0.02184(7) Uani 1.000000 2 d S
Cl1 Cl 0.13279(6) 0.32161(5) 0.37822(6) 0.04386(13) Uani 1.000000 1 d .
Cl2 Cl 0.06899(8) -0.38492(5) 0.41284(6) 0.05757(18) Uani 1.000000 1 d .
Cl3 Cl 0.06727(6) -0.03533(5) 0.86622(5) 0.04333(13) Uani 1.000000 1 d .
Na1 Na 0.12396(8) -0.16855(7) 0.64229(7) 0.03408(18) Uani 1.000000 1 d .
O1 O 0.11669(13) 0.13510(12) 0.48074(13) 0.0318(3) Uani 1.000000 1 d .
O2 O 0.11325(13) -0.12391(11) 0.45858(12) 0.0285(3) Uani 1.000000 1 d .
O3 O 0.12050(13) 0.05805(11) 0.69044(12) 0.0287(3) Uani 1.000000 1 d .
O4 O 0.35505(16) -0.08032(17) 0.70591(15) 0.0527(4) Uani 1.000000 1 d .
O5 O 0.20627(18) -0.30208(15) 0.73892(15) 0.0471(4) Uani 1.000000 1 d .
C1 C 0.24314(19) 0.20157(16) 0.51987(18) 0.0294(4) Uani 1.000000 1 d .
C2 C 0.2688(2) 0.29473(17) 0.4814(2) 0.0331(4) Uani 1.000000 1 d .
C3 C 0.4003(2) 0.3673(2) 0.5245(2) 0.0460(6) Uani 1.000000 1 d .
C4 C 0.5093(2) 0.3484(2) 0.6055(3) 0.0530(6) Uani 1.000000 1 d .
C5 C 0.4875(2) 0.2551(2) 0.6433(2) 0.0512(6) Uani 1.000000 1 d .
C6 C 0.3571(2) 0.1832(2) 0.6012(2) 0.0401(5) Uani 1.000000 1 d .
C7 C 0.12127(18) -0.19721(17) 0.35077(17) 0.0289(4) Uani 1.000000 1 d .
C8 C 0.1039(2) -0.32313(19) 0.31512(19) 0.0362(4) Uani 1.000000 1 d .
C9 C 0.1095(2) -0.4012(2) 0.2021(2) 0.0498(6) Uani 1.000000 1 d .
C10 C 0.1315(2) -0.3538(3) 0.1216(2) 0.0576(7) Uani 1.000000 1 d .
C11 C 0.1493(2) -0.2308(3) 0.1547(2) 0.0542(7) Uani 1.000000 1 d .
C12 C 0.1454(2) -0.1516(2) 0.2681(2) 0.0391(5) Uani 1.000000 1 d .
C13 C 0.17050(19) 0.14297(17) 0.81213(17) 0.0284(4) Uani 1.000000 1 d .
C14 C 0.1547(2) 0.11416(17) 0.90835(18) 0.0324(4) Uani 1.000000 1 d .
C15 C 0.2028(3) 0.2007(2) 1.0346(2) 0.0458(5) Uani 1.000000 1 d .
C16 C 0.2707(3) 0.3197(2) 1.0688(2) 0.0541(6) Uani 1.000000 1 d .
C17 C 0.2882(3) 0.3508(2) 0.9758(2) 0.0535(6) Uani 1.000000 1 d .
C18 C 0.2386(2) 0.26420(18) 0.8492(2) 0.0393(5) Uani 1.000000 1 d .
C19 C 0.4508(3) -0.0182(4) 0.8345(3) 0.0768(10) Uani 1.000000 1 d .
C20 C 0.5830(3) -0.0109(4) 0.8372(3) 0.0983(14) Uani 1.000000 1 d .
C21 C 0.5691(3) -0.1037(3) 0.7127(3) 0.0729(9) Uani 1.000000 1 d .
C22 C 0.4251(2) -0.1215(2) 0.6243(2) 0.0488(6) Uani 1.000000 1 d .
C23 C 0.2062(4) -0.2970(3) 0.8567(3) 0.0673(8) Uani 1.000000 1 d .
C24A C 0.3411(5) -0.3337(5) 0.9153(4) 0.0428(10) Uiso 0.500000 1 d P
C24B C 0.2715(6) -0.3897(5) 0.8827(5) 0.0589(13) Uiso 0.500000 1 d P
C25A C 0.3521(8) -0.4156(7) 0.8043(7) 0.075(2) Uiso 0.500000 1 d P
C25B C 0.3093(6) -0.4515(5) 0.7839(5) 0.0401(11) Uiso 0.500000 1 d P
C26 C 0.2829(3) -0.3859(3) 0.6984(3) 0.0591(7) Uani 1.000000 1 d .
H3A H 0.4140 0.4289 0.4980 0.055 Uiso 1.000000 1 calc R
H4A H 0.5970 0.3974 0.6352 0.064 Uiso 1.000000 1 calc R
H5A H 0.5615 0.2409 0.6973 0.061 Uiso 1.000000 1 calc R
H6A H 0.3448 0.1213 0.6275 0.048 Uiso 1.000000 1 calc R
H9A H 0.0985 -0.4846 0.1812 0.060 Uiso 1.000000 1 calc R
H10A H 0.1343 -0.4051 0.0453 0.069 Uiso 1.000000 1 calc R
H11A H 0.1644 -0.1991 0.1001 0.065 Uiso 1.000000 1 calc R
H12A H 0.1589 -0.0680 0.2889 0.047 Uiso 1.000000 1 calc R
H15A H 0.1894 0.1786 1.0958 0.055 Uiso 1.000000 1 calc R
H16A H 0.3043 0.3784 1.1534 0.065 Uiso 1.000000 1 calc R
H17A H 0.3338 0.4310 0.9984 0.064 Uiso 1.000000 1 calc R
H18A H 0.2510 0.2873 0.7883 0.047 Uiso 1.000000 1 calc R
H19A H 0.4356 -0.0623 0.8830 0.092 Uiso 1.000000 1 calc R
H19B H 0.4408 0.0638 0.8730 0.092 Uiso 1.000000 1 calc R
H20A H 0.6397 -0.0274 0.9066 0.118 Uiso 1.000000 1 calc R
H20B H 0.6250 0.0707 0.8503 0.118 Uiso 1.000000 1 calc R
H21A H 0.5822 -0.1799 0.7177 0.087 Uiso 1.000000 1 calc R
H21B H 0.6342 -0.0738 0.6846 0.087 Uiso 1.000000 1 calc R
H22A H 0.4236 -0.0733 0.5758 0.059 Uiso 1.000000 1 calc R
H22B H 0.3826 -0.2075 0.5648 0.059 Uiso 1.000000 1 calc R
H23A H 0.1259 -0.3549 0.8422 0.081 Uiso 1.000000 1 calc R
H23B H 0.2096 -0.2149 0.9126 0.081 Uiso 1.000000 1 calc R
H24A H 0.4197 -0.2621 0.9655 0.051 Uiso 0.500000 1 calc R
H24B H 0.3321 -0.3740 0.9688 0.051 Uiso 0.500000 1 calc R
H24C H 0.3515 -0.3500 0.9634 0.071 Uiso 0.500000 1 calc R
H24D H 0.2086 -0.4479 0.8899 0.071 Uiso 0.500000 1 calc R
H25A H 0.3103 -0.4999 0.7841 0.090 Uiso 0.500000 1 calc R
H25B H 0.4474 -0.4072 0.8191 0.090 Uiso 0.500000 1 calc R
H25C H 0.2555 -0.5368 0.7364 0.048 Uiso 0.500000 1 calc R
H25D H 0.4050 -0.4491 0.8181 0.048 Uiso 0.500000 1 calc R
H26A H 0.3491 -0.3481 0.6763 0.071 Uiso 1.000000 1 calc R
H26B H 0.2222 -0.4602 0.6236 0.071 Uiso 1.000000 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
Na1 Zr1 Na1 180.0 . 2_556
Na1 Zr1 O1 124.66(4) . .
Na1 Zr1 O1 55.34(4) . 2_556
Na1 Zr1 O1 124.66(4) 2_556 2_556
Na1 Zr1 O2 49.16(4) 2_556 2_556
Na1 Zr1 O2 130.84(4) . 2_556
Na1 Zr1 O2 49.16(4) . .
Na1 Zr1 O3 52.73(4) . .
Na1 Zr1 O3 52.73(4) 2_556 2_556
Na1 Zr1 O3 127.27(4) . 2_556
O1 Zr1 Na1 55.34(4) . 2_556
O1 Zr1 O1 179.999(2) 2_556 .
O1 Zr1 O2 94.24(5) 2_556 2_556
O1 Zr1 O2 94.24(5) . .
O1 Zr1 O2 85.76(5) . 2_556
O1 Zr1 O3 94.30(5) 2_556 2_556
O1 Zr1 O3 85.70(5) . 2_556
O1 Zr1 O3 94.30(5) . .
O2 Zr1 Na1 130.84(4) . 2_556
O2 Zr1 O1 85.76(5) . 2_556
O2 Zr1 O2 180.0 . 2_556
O2 Zr1 O3 91.88(5) . 2_556
O2 Zr1 O3 88.12(5) 2_556 2_556
O2 Zr1 O3 88.12(5) . .
O3 Zr1 Na1 127.27(4) . 2_556
O3 Zr1 O1 85.70(5) . 2_556
O3 Zr1 O2 91.88(5) . 2_556
O3 Zr1 O3 180.0 . 2_556
C2 Cl1 Na1 106.06(7) . 2_556
Na1 Cl2 C8 102.61(7) . .
Na1 Cl3 C14 99.48(7) . .
Zr1 Na1 Cl1 101.56(2) . 2_556
Zr1 Na1 Cl2 96.77(2) . .
Zr1 Na1 Cl3 92.43(2) . .
Zr1 Na1 O1 39.42(3) . 2_556
Zr1 Na1 O2 39.47(3) . .
Zr1 Na1 O3 38.86(3) . .
Zr1 Na1 O4 97.83(5) . .
Zr1 Na1 O5 177.09(5) . .
Cl1 Na1 O1 62.17(3) 2_556 2_556
Cl2 Na1 Cl1 80.55(3) . 2_556
Cl2 Na1 Cl3 151.31(4) . .
Cl2 Na1 O1 88.69(4) . 2_556
Cl2 Na1 O2 66.45(4) . .
Cl2 Na1 O3 134.15(4) . .
Cl2 Na1 O4 101.08(5) . .
Cl2 Na1 O5 80.96(4) . .
Cl3 Na1 Cl1 70.99(2) . 2_556
Cl3 Na1 O1 81.33(4) . 2_556
Cl3 Na1 O2 130.87(4) . .
Cl3 Na1 O3 63.94(3) . .
Cl3 Na1 O4 104.50(5) . .
Cl3 Na1 O5 88.78(4) . .
O2 Na1 Cl1 118.20(4) . 2_556
O2 Na1 O1 66.22(4) . 2_556
O2 Na1 O3 68.86(4) . .
O2 Na1 O4 79.71(6) . .
O2 Na1 O5 139.81(6) . .
O3 Na1 Cl1 112.85(4) . 2_556
O3 Na1 O1 64.04(4) . 2_556
O3 Na1 O4 80.36(6) . .
O3 Na1 O5 143.77(6) . .
O4 Na1 Cl1 160.23(6) . 2_556
O4 Na1 O1 137.22(6) . 2_556
O4 Na1 O5 84.42(7) . .
O5 Na1 Cl1 76.34(5) . 2_556
O5 Na1 O1 138.36(6) . 2_556
Zr1 O1 Na1 85.24(5) . 2_556
Zr1 O1 C1 144.04(13) . .
C1 O1 Na1 129.76(12) . 2_556
Zr1 O2 Na1 91.37(5) . .
Zr1 O2 C7 134.07(11) . .
Na1 O2 C7 127.67(11) . .
Zr1 O3 Na1 88.41(5) . .
Zr1 O3 C13 150.34(12) . .
Na1 O3 C13 119.73(11) . .
Na1 O4 C19 124.25(16) . .
Na1 O4 C22 122.45(14) . .
C19 O4 C22 109.43(18) . .
Na1 O5 C23 125.41(14) . .
Na1 O5 C26 125.49(13) . .
C23 O5 C26 108.41(18) . .
O1 C1 C2 121.24(18) . .
O1 C1 C6 122.27(18) . .
C6 C1 C2 116.49(18) . .
Cl1 C2 C1 119.29(15) . .
Cl1 C2 C3 118.85(17) . .
C3 C2 C1 121.9(2) . .
C2 C3 H3A 119.9 . .
C4 C3 C2 120.2(2) . .
C4 C3 H3A 119.9 . .
C3 C4 C5 119.3(2) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C4 C5 C6 120.6(2) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C1 C6 H6A 119.3 . .
C5 C6 C1 121.5(2) . .
C5 C6 H6A 119.3 . .
O2 C7 C8 121.34(18) . .
O2 C7 C12 121.56(18) . .
C8 C7 C12 117.10(18) . .
Cl2 C8 C7 118.78(15) . .
Cl2 C8 C9 119.06(18) . .
C7 C8 C9 122.1(2) . .
C8 C9 C10 119.4(2) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C9 C10 C11 119.5(2) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C10 C11 C12 121.5(2) . .
C10 C11 H11A 119.2 . .
C12 C11 H11A 119.2 . .
C7 C12 C11 120.3(2) . .
C7 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
O3 C13 C14 121.20(17) . .
O3 C13 C18 122.07(18) . .
C14 C13 C18 116.72(17) . .
Cl3 C14 C13 118.46(14) . .
Cl3 C14 C15 119.01(17) . .
C13 C14 C15 122.52(19) . .
C14 C15 C16 119.6(2) . .
C14 C15 H15A 120.2 . .
C16 C15 H15A 120.2 . .
C15 C16 C17 119.2(2) . .
C15 C16 H16A 120.4 . .
C17 C16 H16A 120.4 . .
C16 C17 C18 121.1(2) . .
C16 C17 H17A 119.5 . .
C18 C17 H17A 119.5 . .
C13 C18 C17 120.9(2) . .
C13 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
O4 C19 C20 108.5(2) . .
O4 C19 H19A 110.0 . .
O4 C19 H19B 110.0 . .
C20 C19 H19A 110.0 . .
C20 C19 H19B 110.0 . .
H19A C19 H19B 108.4 . .
C19 C20 C21 107.4(3) . .
C19 C20 H20A 110.2 . .
C19 C20 H20B 110.2 . .
C21 C20 H20A 110.2 . .
C21 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
C20 C21 C22 103.3(2) . .
C20 C21 H21A 111.1 . .
C20 C21 H21B 111.1 . .
C22 C21 H21A 111.1 . .
C22 C21 H21B 111.1 . .
H21A C21 H21B 109.1 . .
O4 C22 C21 105.6(2) . .
O4 C22 H22A 110.6 . .
O4 C22 H22B 110.6 . .
C21 C22 H22A 110.6 . .
C21 C22 H22B 110.6 . .
H22A C22 H22B 108.8 . .
O5 C23 C24A 102.9(3) . .
O5 C23 C24B 107.3(3) . .
O5 C23 H23A 111.2 . .
O5 C23 H23B 111.2 . .
C24A C23 C24B 30.8(3) . .
C24A C23 H23A 111.2 . .
C24A C23 H23B 111.2 . .
C24B C23 H23A 81.6 . .
C24B C23 H23B 131.9 . .
H23A C23 H23B 109.1 . .
C23 C24A C25A 102.6(4) . .
C23 C24A H24A 111.3 . .
C23 C24A H24B 111.3 . .
C25A C24A H24A 111.3 . .
C25A C24A H24B 111.3 . .
H24A C24A H24B 109.2 . .
C23 C24B C25B 109.9(4) . .
C23 C24B H24C 109.7 . .
C23 C24B H24D 109.7 . .
C25B C24B H24C 109.7 . .
C25B C24B H24D 109.7 . .
H24C C24B H24D 108.2 . .
C24A C25A C26 108.4(5) . .
C24A C25A H25A 110.0 . .
C24A C25A H25B 110.0 . .
C26 C25A H25A 110.0 . .
C26 C25A H25B 110.0 . .
H25A C25A H25B 108.4 . .
C24B C25B C26 106.2(4) . .
C24B C25B H25C 110.5 . .
C24B C25B H25D 110.5 . .
C26 C25B H25C 110.5 . .
C26 C25B H25D 110.5 . .
H25C C25B H25D 108.7 . .
O5 C26 C25A 107.8(4) . .
O5 C26 C25B 107.0(3) . .
O5 C26 H26A 110.2 . .
O5 C26 H26B 110.2 . .
C25A C26 C25B 19.8(4) . .
C25A C26 H26A 110.2 . .
C25A C26 H26B 110.2 . .
C25B C26 H26A 126.7 . .
C25B C26 H26B 92.7 . .
H26A C26 H26B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Na1 3.2634(8) 2_556
Zr1 Na1 3.2633(8) .
Zr1 O1 2.0793(13) .
Zr1 O1 2.0792(13) 2_556
Zr1 O2 2.0748(12) 2_556
Zr1 O2 2.0748(12) .
Zr1 O3 2.0480(12) .
Zr1 O3 2.0481(12) 2_556
Cl1 Na1 3.0326(10) 2_556
Cl1 C2 1.739(2) .
Cl2 Na1 2.8831(10) .
Cl2 C8 1.739(2) .
Cl3 Na1 2.9451(9) .
Cl3 C14 1.742(2) .
Na1 Cl1 3.0325(10) 2_556
Na1 O1 2.6935(15) 2_556
Na1 O2 2.4696(14) .
Na1 O3 2.5980(15) .
Na1 O4 2.3354(18) .
Na1 O5 2.4134(17) .
O1 Na1 2.6935(15) 2_556
O1 C1 1.330(2) .
O2 C7 1.337(2) .
O3 C13 1.339(2) .
O4 C19 1.409(3) .
O4 C22 1.435(3) .
O5 C23 1.423(3) .
O5 C26 1.440(3) .
C1 C2 1.405(3) .
C3 C2 1.393(3) .
C3 C4 1.367(4) .
C3 H3A 0.9300 .
C4 C5 1.392(4) .
C4 H4A 0.9300 .
C5 C6 1.382(3) .
C5 H5A 0.9300 .
C6 C1 1.400(3) .
C6 H6A 0.9300 .
C7 C8 1.396(3) .
C7 C12 1.396(3) .
C8 C9 1.392(3) .
C9 C10 1.378(4) .
C9 H9A 0.9300 .
C10 C11 1.366(4) .
C10 H10A 0.9300 .
C11 C12 1.393(3) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.401(3) .
C13 C18 1.394(3) .
C14 C15 1.386(3) .
C15 C16 1.379(3) .
C15 H15A 0.9300 .
C16 C17 1.385(4) .
C16 H16A 0.9300 .
C17 C18 1.388(3) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.410(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.476(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.504(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24A 1.587(5) .
C23 C24B 1.467(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24A C25A 1.417(9) .
C24A H24A 0.9700 .
C24A H24B 0.9700 .
C24B C25B 1.394(7) .
C24B H24C 0.9700 .
C24B H24D 0.9700 .
C25A C26 1.456(8) .
C25A H25A 0.9700 .
C25A H25B 0.9700 .
C25B C26 1.505(6) .
C25B H25C 0.9700 .
C25B H25D 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
