#------------------------------------------------------------------------------
#$Date: 2021-05-03 11:10:53 +0300 (Mon, 03 May 2021) $
#$Revision: 264764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/70/4337036.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_4337036
loop_
_publ_author_name
'Guoliang Liu'
'Zhanfeng Ju'
'Daqiang Yuan'
'Maochun Hong'
_publ_section_title
;
 In Situ Construction of a Coordination Zirconocene Tetrahedron
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13815
_journal_page_last               13817
_journal_paper_doi               10.1021/ic402428m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C96 H84 O40 Zr12, 4(C3 H7 N O), 4(Cl)'
_chemical_formula_sum            'C108 H112 Cl4 N4 O44 Zr12'
_chemical_formula_weight         3406.45
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.09790(10)
_cell_length_b                   23.09790(10)
_cell_length_c                   16.4166(3)
_cell_measurement_reflns_used    29384
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.6750
_cell_measurement_theta_min      3.8100
_cell_volume                     8758.47(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87533
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.665
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    6.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0653P)²+25.1068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7561
_reflns_number_total             9176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402428m_si_003.cif
_cod_data_source_block           Zr-tetrahedron-2
_cod_original_cell_volume        8758.47(18)
_cod_database_code               4337036
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.776
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zr1 Zr 0.05901(2) 0.40945(2) 0.09009(3) 0.03966(12) Uani 1 1 d . .
Zr2 Zr 0.17972(2) 0.49112(2) 0.08857(3) 0.04091(12) Uani 1 1 d . .
Zr3 Zr 0.15579(2) 0.39627(2) -0.06200(3) 0.04130(12) Uani 1 1 d . .
Cl1 Cl 0.02739(8) 0.60306(11) 0.16809(16) 0.1137(10) Uani 1 1 d . .
O1 O 0.14681(13) 0.40959(13) 0.0624(2) 0.0377(7) Uani 1 1 d . .
O2 O 0.08794(14) 0.49687(14) 0.0999(2) 0.0427(7) Uani 1 1 d . .
H2O H 0.0676 0.5272 0.1065 0.051 Uiso 1 1 d R U
O3 O 0.06594(14) 0.40970(14) -0.0401(2) 0.0431(7) Uani 1 1 d . .
H3O H 0.0391 0.4141 -0.0749 0.052 Uiso 1 1 d R U
O4 O 0.17603(15) 0.48448(14) -0.0402(2) 0.0457(8) Uani 1 1 d . .
H4O H 0.1815 0.5111 -0.0751 0.055 Uiso 1 1 d R U
O5 O 0.24407(13) 0.37662(14) -0.0214(2) 0.0413(7) Uani 1 1 d . .
O6 O 0.25995(14) 0.44116(14) 0.0794(2) 0.0437(8) Uani 1 1 d . .
O7 O 0.35930(14) 0.19350(14) -0.0206(2) 0.0425(7) Uani 1 1 d . .
O8 O 0.42531(14) 0.18250(14) 0.0783(2) 0.0412(7) Uani 1 1 d . .
O9 O 0.45433(14) 0.32427(14) 0.2880(2) 0.0436(7) Uani 1 1 d . .
O10 O 0.40009(14) 0.40487(13) 0.2890(2) 0.0417(7) Uani 1 1 d . .
O11 O 0.2186(2) 0.5601(2) -0.1471(3) 0.0759(13) Uani 1 1 d . .
N1 N 0.2094(4) 0.6313(6) -0.2383(9) 0.218(8) Uani 1 1 d . .
C1 C -0.0425(2) 0.4472(3) 0.0782(4) 0.0572(14) Uani 1 1 d . U
H1 H -0.0485 0.4786 0.0419 0.069 Uiso 1 1 d R U
C2 C -0.0453(3) 0.3883(4) 0.0581(5) 0.0777(19) Uani 1 1 d . U
H2 H -0.0531 0.3721 0.0061 0.093 Uiso 1 1 d R U
C3 C -0.0344(3) 0.3590(4) 0.1297(6) 0.086(2) Uani 1 1 d . U
H3 H -0.0338 0.3180 0.1352 0.103 Uiso 1 1 d R U
C4 C -0.0253(3) 0.3959(4) 0.1885(5) 0.085(2) Uani 1 1 d . U
H4 H -0.0170 0.3863 0.2435 0.102 Uiso 1 1 d R U
C5 C -0.0295(3) 0.4510(3) 0.1588(5) 0.0721(18) Uani 1 1 d . U
H5 H -0.0243 0.4858 0.1888 0.087 Uiso 1 1 d R U
C6 C 0.1823(4) 0.5992(3) 0.0732(6) 0.086(2) Uani 1 1 d . U
H6 H 0.1556 0.6156 0.0356 0.103 Uiso 1 1 d R U
C7 C 0.1748(4) 0.5910(3) 0.1535(6) 0.091(2) Uani 1 1 d . U
H7 H 0.1404 0.6003 0.1823 0.109 Uiso 1 1 d R U
C8 C 0.2241(4) 0.5669(3) 0.1835(5) 0.084(2) Uani 1 1 d . U
H8 H 0.2295 0.5569 0.2391 0.100 Uiso 1 1 d R U
C9 C 0.2622(3) 0.5603(3) 0.1226(5) 0.0660(16) Uani 1 1 d . U
H9 H 0.3000 0.5446 0.1289 0.079 Uiso 1 1 d R U
C10 C 0.2380(4) 0.5798(3) 0.0518(5) 0.080(2) Uani 1 1 d . U
H10 H 0.2559 0.5797 -0.0003 0.095 Uiso 1 1 d R U
C11 C 0.1371(4) 0.4221(4) -0.2083(5) 0.092(2) Uani 1 1 d . U
H11 H 0.1151 0.4561 -0.2184 0.110 Uiso 1 1 d R U
C12 C 0.1990(4) 0.4211(4) -0.1982(5) 0.084(2) Uani 1 1 d . U
H12 H 0.2261 0.4520 -0.1990 0.101 Uiso 1 1 d R U
C13 C 0.2124(4) 0.3649(4) -0.1866(5) 0.082(2) Uani 1 1 d . U
H13 H 0.2500 0.3495 -0.1777 0.098 Uiso 1 1 d R U
C14 C 0.1685(4) 0.3328(4) -0.1886(5) 0.088(2) Uani 1 1 d . U
H14 H 0.1665 0.2919 -0.1831 0.105 Uiso 1 1 d R U
C15 C 0.1204(4) 0.3638(4) -0.2005(5) 0.090(2) Uani 1 1 d . U
H15 H 0.0810 0.3522 -0.2031 0.107 Uiso 1 1 d R U
C16 C 0.2703(2) 0.39468(19) 0.0416(3) 0.0400(10) Uani 1 1 d . .
C17 C 0.3173(2) 0.3572(2) 0.0755(3) 0.0413(10) Uani 1 1 d . .
C18 C 0.3461(2) 0.3755(2) 0.1455(3) 0.0441(11) Uani 1 1 d . .
H18 H 0.3372 0.4119 0.1693 0.053 Uiso 1 1 d R U
C19 C 0.3884(2) 0.3398(2) 0.1807(3) 0.0426(10) Uani 1 1 d . .
C20 C 0.4018(2) 0.2869(2) 0.1449(3) 0.0404(10) Uani 1 1 d . .
H20 H 0.4306 0.2628 0.1686 0.049 Uiso 1 1 d R U
C21 C 0.3731(2) 0.2691(2) 0.0748(3) 0.0412(10) Uani 1 1 d . .
C22 C 0.3310(2) 0.3042(2) 0.0399(3) 0.0415(10) Uani 1 1 d . .
H22 H 0.3115 0.2921 -0.0081 0.050 Uiso 1 1 d R U
C23 C 0.4165(2) 0.3576(2) 0.2576(3) 0.0426(10) Uani 1 1 d . .
C24 C 0.38690(19) 0.2110(2) 0.0410(3) 0.0394(10) Uani 1 1 d . .
C25 C 0.1897(4) 0.5942(5) -0.1812(7) 0.110(3) Uani 1 1 d . .
H25 H 0.1497 0.5957 -0.1676 0.132 Uiso 1 1 d R U
C26 C 0.1730(7) 0.6757(8) -0.2716(12) 0.217(8) Uani 1 1 d . U
H26A H 0.1872 0.6859 -0.3260 0.326 Uiso 1 1 d R U
H26B H 0.1737 0.7101 -0.2366 0.326 Uiso 1 1 d R U
H26C H 0.1333 0.6612 -0.2757 0.326 Uiso 1 1 d R U
C27 C 0.2712(6) 0.6305(7) -0.2630(10) 0.173(6) Uani 1 1 d . U
H27A H 0.2946 0.6461 -0.2184 0.259 Uiso 1 1 d R U
H27B H 0.2767 0.6542 -0.3119 0.259 Uiso 1 1 d R U
H27C H 0.2832 0.5906 -0.2744 0.259 Uiso 1 1 d R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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
O1 Zr1 O2 73.10(12) . .
O1 Zr1 O3 73.07(13) . .
O2 Zr1 O3 92.83(13) . .
O1 Zr1 O8 79.55(12) . 3
O2 Zr1 O8 152.10(12) . 3
O3 Zr1 O8 84.30(13) . 3
O1 Zr1 O10 79.91(12) . 8_656
O2 Zr1 O10 84.52(13) . 8_656
O3 Zr1 O10 152.39(12) . 8_656
O8 Zr1 O10 85.40(13) 3 8_656
O1 Zr1 C1 153.41(16) . .
O2 Zr1 C1 88.26(17) . .
O3 Zr1 C1 89.52(17) . .
O8 Zr1 C1 119.39(17) 3 .
O10 Zr1 C1 117.78(17) 8_656 .
O1 Zr1 C2 152.8(2) . .
O2 Zr1 C2 120.0(2) . .
O3 Zr1 C2 82.2(2) . .
O8 Zr1 C2 87.2(2) 3 .
O10 Zr1 C2 122.8(2) 8_656 .
C1 Zr1 C2 32.4(2) . .
O1 Zr1 C5 152.54(18) . .
O2 Zr1 C5 81.94(19) . .
O3 Zr1 C5 120.3(2) . .
O8 Zr1 C5 123.3(2) 3 .
O10 Zr1 C5 86.6(2) 8_656 .
C1 Zr1 C5 31.3(2) . .
C2 Zr1 C5 52.5(2) . .
O1 Zr1 C3 152.46(19) . .
O2 Zr1 C3 133.0(2) . .
O3 Zr1 C3 108.7(3) . .
O8 Zr1 C3 73.4(2) 3 .
O10 Zr1 C3 92.7(3) 8_656 .
C1 Zr1 C3 52.0(2) . .
C2 Zr1 C3 31.7(3) . .
C5 Zr1 C3 51.1(2) . .
O1 Zr1 C4 152.16(19) . .
O2 Zr1 C4 107.9(3) . .
O3 Zr1 C4 133.6(2) . .
O8 Zr1 C4 93.7(2) 3 .
O10 Zr1 C4 72.6(2) 8_656 .
C1 Zr1 C4 51.5(2) . .
C2 Zr1 C4 51.4(3) . .
C5 Zr1 C4 31.3(2) . .
C3 Zr1 C4 29.7(3) . .
O1 Zr1 Zr3 35.86(9) . .
O2 Zr1 Zr3 86.19(9) . .
O3 Zr1 Zr3 37.88(8) . .
O8 Zr1 Zr3 74.54(9) 3 .
O10 Zr1 Zr3 114.55(8) 8_656 .
C1 Zr1 Zr3 126.49(15) . .
C2 Zr1 Zr3 117.65(19) . .
C5 Zr1 Zr3 154.7(2) . .
C3 Zr1 Zr3 135.5(2) . .
C4 Zr1 Zr3 165.1(2) . .
O1 Zr1 Zr2 35.85(9) . .
O2 Zr1 Zr2 37.87(8) . .
O3 Zr1 Zr2 85.94(9) . .
O8 Zr1 Zr2 114.26(9) 3 .
O10 Zr1 Zr2 75.14(9) 8_656 .
C1 Zr1 Zr2 125.35(15) . .
C2 Zr1 Zr2 154.3(2) . .
C5 Zr1 Zr2 117.44(16) . .
C3 Zr1 Zr2 164.5(2) . .
C4 Zr1 Zr2 134.9(2) . .
Zr3 Zr1 Zr2 59.670(12) . .
O1 Zr2 O4 73.33(13) . .
O1 Zr2 O2 73.17(12) . .
O4 Zr2 O2 92.96(13) . .
O1 Zr2 O6 79.48(12) . .
O4 Zr2 O6 85.83(13) . .
O2 Zr2 O6 151.75(13) . .
O1 Zr2 O9 79.92(13) . 8_656
O4 Zr2 O9 152.70(13) . 8_656
O2 Zr2 O9 84.37(13) . 8_656
O6 Zr2 O9 83.98(13) . 8_656
O1 Zr2 C6 152.89(19) . .
O4 Zr2 C6 88.4(2) . .
O2 Zr2 C6 88.3(2) . .
O6 Zr2 C6 119.8(2) . .
O9 Zr2 C6 118.6(2) 8_656 .
O1 Zr2 C10 151.8(2) . .
O4 Zr2 C10 80.9(2) . .
O2 Zr2 C10 120.1(2) . .
O6 Zr2 C10 87.7(2) . .
O9 Zr2 C10 123.8(2) 8_656 .
C6 Zr2 C10 32.5(3) . .
O1 Zr2 C7 153.3(2) . .
O4 Zr2 C7 118.8(3) . .
O2 Zr2 C7 82.1(2) . .
O6 Zr2 C7 123.0(2) . .
O9 Zr2 C7 87.8(3) 8_656 .
C6 Zr2 C7 30.8(3) . .
C10 Zr2 C7 52.3(3) . .
O1 Zr2 C9 152.61(16) . .
O4 Zr2 C9 107.1(2) . .
O2 Zr2 C9 133.24(17) . .
O6 Zr2 C9 73.29(17) . .
O9 Zr2 C9 94.11(19) 8_656 .
C6 Zr2 C9 51.7(2) . .
C10 Zr2 C9 31.2(2) . .
C7 Zr2 C9 51.2(2) . .
O1 Zr2 C8 153.4(2) . .
O4 Zr2 C8 132.3(2) . .
O2 Zr2 C8 107.6(2) . .
O6 Zr2 C8 93.6(2) . .
O9 Zr2 C8 73.8(2) 8_656 .
C6 Zr2 C8 51.0(3) . .
C10 Zr2 C8 51.4(3) . .
C7 Zr2 C8 30.9(3) . .
C9 Zr2 C8 30.4(2) . .
O1 Zr2 Zr3 36.21(9) . .
O4 Zr2 Zr3 37.86(9) . .
O2 Zr2 Zr3 86.62(9) . .
O6 Zr2 Zr3 75.17(9) . .
O9 Zr2 Zr3 114.86(9) 8_656 .
C6 Zr2 Zr3 125.5(2) . .
C10 Zr2 Zr3 116.23(19) . .
C7 Zr2 Zr3 153.5(3) . .
C9 Zr2 Zr3 134.05(17) . .
C8 Zr2 Zr3 164.4(2) . .
O1 Zr2 Zr1 35.89(8) . .
O4 Zr2 Zr1 86.20(10) . .
O2 Zr2 Zr1 37.89(9) . .
O6 Zr2 Zr1 113.98(9) . .
O9 Zr2 Zr1 75.04(9) 8_656 .
C6 Zr2 Zr1 125.28(18) . .
C10 Zr2 Zr1 153.9(2) . .
C7 Zr2 Zr1 117.90(19) . .
C9 Zr2 Zr1 165.67(17) . .
C8 Zr2 Zr1 135.3(2) . .
Zr3 Zr2 Zr1 60.146(12) . .
O1 Zr3 O4 73.35(13) . .
O1 Zr3 O3 73.41(13) . .
O4 Zr3 O3 92.66(13) . .
O1 Zr3 O5 79.89(12) . .
O4 Zr3 O5 86.70(13) . .
O3 Zr3 O5 152.27(13) . .
O1 Zr3 O7 79.66(13) . 3
O4 Zr3 O7 152.15(14) . 3
O3 Zr3 O7 86.04(12) . 3
O5 Zr3 O7 81.89(12) . 3
O1 Zr3 C11 152.67(18) . .
O4 Zr3 C11 88.4(2) . .
O3 Zr3 C11 87.7(2) . .
O5 Zr3 C11 120.0(2) . .
O7 Zr3 C11 119.3(2) 3 .
O1 Zr3 C12 151.7(2) . .
O4 Zr3 C12 81.0(2) . .
O3 Zr3 C12 120.3(2) . .
O5 Zr3 C12 87.1(2) . .
O7 Zr3 C12 123.4(2) 3 .
C11 Zr3 C12 33.3(3) . .
O1 Zr3 C15 153.6(2) . .
O4 Zr3 C15 120.5(2) . .
O3 Zr3 C15 83.1(2) . .
O5 Zr3 C15 120.8(2) . .
O7 Zr3 C15 87.0(2) 3 .
C11 Zr3 C15 32.4(3) . .
C12 Zr3 C15 52.9(3) . .
O1 Zr3 C13 152.65(19) . .
O4 Zr3 C13 107.3(2) . .
O3 Zr3 C13 133.0(2) . .
O5 Zr3 C13 72.9(2) . .
O7 Zr3 C13 93.5(2) 3 .
C11 Zr3 C13 52.0(2) . .
C12 Zr3 C13 31.0(3) . .
C15 Zr3 C13 49.9(3) . .
O1 Zr3 C14 153.5(2) . .
O4 Zr3 C14 131.5(2) . .
O3 Zr3 C14 109.4(2) . .
O5 Zr3 C14 91.3(2) . .
O7 Zr3 C14 74.4(2) 3 .
C11 Zr3 C14 51.6(3) . .
C12 Zr3 C14 50.4(3) . .
C15 Zr3 C14 30.4(3) . .
C13 Zr3 C14 28.6(3) . .
O1 Zr3 Zr2 36.23(9) . .
O4 Zr3 Zr2 37.86(10) . .
O3 Zr3 Zr2 86.60(10) . .
O5 Zr3 Zr2 75.96(9) . .
O7 Zr3 Zr2 114.37(9) 3 .
C11 Zr3 Zr2 125.4(2) . .
C12 Zr3 Zr2 116.23(18) . .
C15 Zr3 Zr2 155.6(2) . .
C13 Zr3 Zr2 134.3(2) . .
C14 Zr3 Zr2 162.7(2) . .
O1 Zr3 Zr1 35.92(8) . .
O4 Zr3 Zr1 86.23(10) . .
O3 Zr3 Zr1 38.17(10) . .
O5 Zr3 Zr1 114.25(9) . .
O7 Zr3 Zr1 75.62(9) 3 .
C11 Zr3 Zr1 125.02(18) . .
C12 Zr3 Zr1 154.5(2) . .
C15 Zr3 Zr1 118.63(19) . .
C13 Zr3 Zr1 165.4(2) . .
C14 Zr3 Zr1 136.9(2) . .
Zr2 Zr3 Zr1 60.184(12) . .
Zr3 O1 Zr2 107.56(14) . .
Zr3 O1 Zr1 108.23(14) . .
Zr2 O1 Zr1 108.26(13) . .
Zr2 O2 Zr1 104.24(13) . .
Zr2 O2 H2O 127.8 . .
Zr1 O2 H2O 128.0 . .
Zr3 O3 Zr1 103.95(14) . .
Zr3 O3 H3O 127.9 . .
Zr1 O3 H3O 128.1 . .
Zr3 O4 Zr2 104.28(15) . .
Zr3 O4 H4O 127.9 . .
Zr2 O4 H4O 127.8 . .
C16 O5 Zr3 128.6(3) . .
C16 O6 Zr2 130.0(3) . .
C24 O7 Zr3 128.8(3) . 3
C24 O8 Zr1 132.3(3) . 3
C23 O9 Zr2 130.9(3) . 6_566
C23 O10 Zr1 132.6(3) . 6_566
C25 N1 C26 121.4(10) . .
C25 N1 C27 120.5(9) . .
C26 N1 C27 117.9(11) . .
C5 C1 C2 107.7(6) . .
C5 C1 Zr1 75.0(4) . .
C2 C1 Zr1 74.0(3) . .
C5 C1 H1 126.4 . .
C2 C1 H1 126.0 . .
Zr1 C1 H1 116.8 . .
C3 C2 C1 105.5(7) . .
C3 C2 Zr1 75.1(4) . .
C1 C2 Zr1 73.6(4) . .
C3 C2 H2 127.3 . .
C1 C2 H2 127.2 . .
Zr1 C2 H2 116.6 . .
C4 C3 C2 109.8(7) . .
C4 C3 Zr1 75.7(5) . .
C2 C3 Zr1 73.2(4) . .
C4 C3 H3 125.2 . .
C2 C3 H3 125.0 . .
Zr1 C3 H3 117.9 . .
C3 C4 C5 109.4(7) . .
C3 C4 Zr1 74.6(5) . .
C5 C4 Zr1 73.3(4) . .
C3 C4 H4 125.7 . .
C5 C4 H4 124.9 . .
Zr1 C4 H4 118.4 . .
C1 C5 C4 107.6(7) . .
C1 C5 Zr1 73.7(3) . .
C4 C5 Zr1 75.4(4) . .
C1 C5 H5 126.0 . .
C4 C5 H5 126.4 . .
Zr1 C5 H5 116.8 . .
C7 C6 C10 108.5(7) . .
C7 C6 Zr2 75.9(5) . .
C10 C6 Zr2 74.3(4) . .
C7 C6 H6 127.7 . .
C10 C6 H6 123.8 . .
Zr2 C6 H6 116.5 . .
C6 C7 C8 107.8(8) . .
C6 C7 Zr2 73.2(5) . .
C8 C7 Zr2 75.2(5) . .
C6 C7 H7 124.3 . .
C8 C7 H7 127.9 . .
Zr2 C7 H7 116.9 . .
C9 C8 C7 109.1(8) . .
C9 C8 Zr2 74.4(4) . .
C7 C8 Zr2 73.9(5) . .
C9 C8 H8 127.1 . .
C7 C8 H8 123.8 . .
Zr2 C8 H8 118.1 . .
C8 C9 C10 109.2(7) . .
C8 C9 Zr2 75.2(4) . .
C10 C9 Zr2 73.4(4) . .
C8 C9 H9 124.4 . .
C10 C9 H9 126.5 . .
Zr2 C9 H9 118.0 . .
C9 C10 C6 105.4(7) . .
C9 C10 Zr2 75.4(4) . .
C6 C10 Zr2 73.2(4) . .
C9 C10 H10 126.0 . .
C6 C10 H10 128.6 . .
Zr2 C10 H10 116.5 . .
C15 C11 C12 104.2(7) . .
C15 C11 Zr3 74.5(5) . .
C12 C11 Zr3 73.4(4) . .
C15 C11 H11 131.4 . .
C12 C11 H11 124.3 . .
Zr3 C11 H11 117.0 . .
C13 C12 C11 105.1(7) . .
C13 C12 Zr3 75.3(5) . .
C11 C12 Zr3 73.3(4) . .
C13 C12 H12 125.0 . .
C11 C12 H12 129.9 . .
Zr3 C12 H12 116.4 . .
C14 C13 C12 112.1(8) . .
C14 C13 Zr3 76.9(5) . .
C12 C13 Zr3 73.7(4) . .
C14 C13 H13 121.5 . .
C12 C13 H13 126.4 . .
Zr3 C13 H13 117.1 . .
C13 C14 C15 111.1(8) . .
C13 C14 Zr3 74.6(5) . .
C15 C14 Zr3 73.5(5) . .
C13 C14 H14 128.4 . .
C15 C14 H14 120.6 . .
Zr3 C14 H14 119.2 . .
C14 C15 C11 107.4(8) . .
C14 C15 Zr3 76.1(5) . .
C11 C15 Zr3 73.2(5) . .
C14 C15 H15 130.6 . .
C11 C15 H15 121.9 . .
Zr3 C15 H15 115.8 . .
O6 C16 O5 126.1(4) . .
O6 C16 C17 116.5(4) . .
O5 C16 C17 117.4(4) . .
C18 C17 C22 120.3(4) . .
C18 C17 C16 118.6(4) . .
C22 C17 C16 121.1(5) . .
C17 C18 C19 119.6(4) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.1 . .
C20 C19 C18 119.9(5) . .
C20 C19 C23 120.5(4) . .
C18 C19 C23 119.6(4) . .
C19 C20 C21 120.2(4) . .
C19 C20 H20 119.9 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.2(4) . .
C22 C21 C24 121.5(5) . .
C20 C21 C24 118.2(4) . .
C21 C22 C17 119.9(5) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.1 . .
O10 C23 O9 124.8(5) . .
O10 C23 C19 117.2(4) . .
O9 C23 C19 118.0(4) . .
O7 C24 O8 125.2(4) . .
O7 C24 C21 118.7(4) . .
O8 C24 C21 116.2(4) . .
O11 C25 N1 124.4(8) . .
O11 C25 H25 117.6 . .
N1 C25 H25 118.0 . .
N1 C26 H26A 108.9 . .
N1 C26 H26B 110.3 . .
H26A C26 H26B 109.5 . .
N1 C26 H26C 109.2 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 H27A 108.7 . .
N1 C27 H27B 110.1 . .
H27A C27 H27B 109.5 . .
N1 C27 H27C 109.6 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.078(3) .
Zr1 O2 2.133(3) .
Zr1 O3 2.143(4) .
Zr1 O8 2.163(3) 3
Zr1 O10 2.164(3) 8_656
Zr1 C1 2.508(5) .
Zr1 C2 2.513(7) .
Zr1 C5 2.525(6) .
Zr1 C3 2.537(7) .
Zr1 C4 2.550(7) .
Zr1 Zr3 3.3651(6) .
Zr1 Zr2 3.3664(6) .
Zr2 O1 2.076(3) .
Zr2 O4 2.121(4) .
Zr2 O2 2.132(3) .
Zr2 O6 2.188(3) .
Zr2 O9 2.199(4) 8_656
Zr2 C6 2.510(7) .
Zr2 C10 2.524(7) .
Zr2 C7 2.543(8) .
Zr2 C9 2.549(6) .
Zr2 C8 2.558(8) .
Zr2 Zr3 3.3490(6) .
Zr3 O1 2.075(3) .
Zr3 O4 2.121(3) .
Zr3 O3 2.129(3) .
Zr3 O5 2.193(3) .
Zr3 O7 2.210(3) 3
Zr3 C11 2.513(8) .
Zr3 C12 2.514(7) .
Zr3 C15 2.529(8) .
Zr3 C13 2.534(8) .
Zr3 C14 2.560(8) .
O2 H2O 0.8498 .
O3 H3O 0.8499 .
O4 H4O 0.8500 .
O5 C16 1.269(6) .
O6 C16 1.263(6) .
O7 C24 1.262(6) .
O7 Zr3 2.210(3) 3
O8 C24 1.263(6) .
O8 Zr1 2.163(3) 3
O9 C23 1.268(6) .
O9 Zr2 2.199(4) 6_566
O10 C23 1.265(6) .
O10 Zr1 2.164(3) 6_566
O11 C25 1.175(9) .
N1 C25 1.348(12) .
N1 C26 1.436(16) .
N1 C27 1.483(13) .
C1 C5 1.358(10) .
C1 C2 1.401(10) .
C1 H1 0.9500 .
C2 C3 1.379(12) .
C2 H2 0.9501 .
C3 C4 1.305(12) .
C3 H3 0.9501 .
C4 C5 1.368(11) .
C4 H4 0.9500 .
C5 H5 0.9501 .
C6 C7 1.343(12) .
C6 C10 1.409(11) .
C6 H6 0.9500 .
C7 C8 1.359(12) .
C7 H7 0.9500 .
C8 C9 1.340(11) .
C8 H8 0.9500 .
C9 C10 1.367(11) .
C9 H9 0.9502 .
C10 H10 0.9498 .
C11 C15 1.406(12) .
C11 C12 1.439(12) .
C11 H11 0.9498 .
C12 C13 1.348(11) .
C12 H12 0.9499 .
C13 C14 1.257(12) .
C13 H13 0.9498 .
C14 C15 1.335(12) .
C14 H14 0.9500 .
C15 H15 0.9501 .
C16 C17 1.496(6) .
C17 C18 1.392(7) .
C17 C22 1.393(7) .
C18 C19 1.403(7) .
C18 H18 0.9500 .
C19 C20 1.390(7) .
C19 C23 1.479(7) .
C20 C21 1.391(7) .
C20 H20 0.9500 .
C21 C22 1.390(6) .
C21 C24 1.487(6) .
C22 H22 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9801 .
C26 H26B 0.9801 .
C26 H26C 0.9801 .
C27 H27A 0.9802 .
C27 H27B 0.9805 .
C27 H27C 0.9799 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 0.003 0.000 1643 443 ' '
2 0.750 0.750 0.119 7 1 ' '
3 0.250 0.250 0.250 92 21 ' '
4 0.055 0.555 0.500 1643 443 ' '
5 0.750 0.750 0.381 7 1 ' '
6 0.250 0.250 0.619 7 1 ' '
7 0.750 0.750 0.750 92 22 ' '
8 0.250 0.250 0.881 7 1 ' '
