#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:10:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178692 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/03/4080312.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_4080312
loop_
_publ_author_name
'Hegemann, Corinna'
'Tyrra, Wieland'
'Neudörfl, Jörg-Martin'
'Mathur, Sanjay'
_publ_section_title
;
 Synthetic and Structural Investigations on the Reactivity of the Cd--I
 Bond in [ICd{Zr2(OPri)9}] to Construct New Mixed-Metal Alkoxides
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1654
_journal_paper_doi               10.1021/om301053b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C54 H126 Cd2 Cl2 O26 Zr4'
_chemical_formula_sum            'C54 H126 Cd2 Cl2 O26 Zr4'
_chemical_formula_weight         1852.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 125.021(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4431(13)
_cell_length_b                   19.5270(17)
_cell_length_c                   21.303(2)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.57
_cell_volume                     4238.9(8)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42396
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.7449
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00019(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                4405
_reflns_number_total             8205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301053b_si_002.cif
_cod_data_source_block           8
_cod_original_cell_volume        4238.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4080312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.92113(5) 0.92738(2) 0.37043(2) 0.07189(15) Uani 1 1 d .
Zr1 Zr 0.70400(5) 0.82906(3) 0.22665(3) 0.07025(18) Uani 1 1 d .
Zr2 Zr 0.98485(6) 0.86749(3) 0.25041(3) 0.06929(18) Uani 1 1 d .
Cl1 Cl 0.9084(2) 1.08867(9) 0.43066(9) 0.0958(5) Uani 1 1 d .
O13 O 0.8323(16) 1.1366(5) 0.3887(5) 0.293(8) Uani 1 1 d .
O3 O 0.9200(3) 0.81817(17) 0.32041(19) 0.0626(9) Uani 1 1 d .
O12 O 1.0114(18) 1.0916(16) 0.4330(12) 0.462(17) Uani 1 1 d .
O10 O 0.8587(11) 1.0289(4) 0.3952(5) 0.219(5) Uani 1 1 d .
O4 O 0.8163(4) 0.92703(19) 0.23781(18) 0.0671(9) Uani 1 1 d .
O1 O 0.7170(4) 0.8805(2) 0.3161(2) 0.0763(10) Uani 1 1 d .
O2 O 1.0823(4) 0.9273(2) 0.3491(2) 0.0807(11) Uani 1 1 d .
O11 O 1.0543(11) 0.9078(4) 0.4979(3) 0.213(4) Uani 1 1 d .
O5 O 0.8054(4) 0.8097(2) 0.1727(2) 0.0855(12) Uani 1 1 d .
O8 O 1.1157(5) 0.8006(3) 0.2746(3) 0.0958(13) Uani 1 1 d .
O6 O 0.6537(5) 0.7385(3) 0.2358(3) 0.1039(15) Uani 1 1 d .
O9 O 0.9929(5) 0.9207(3) 0.1770(3) 0.0996(14) Uani 1 1 d .
O7 O 0.5373(4) 0.8590(3) 0.1393(3) 0.1082(16) Uani 1 1 d .
C30 C 0.9898(6) 0.7622(3) 0.3736(4) 0.0808(17) Uani 1 1 d .
H30 H 1.0826 0.7751 0.4073 0.097 Uiso 1 1 calc R
C40 C 0.7608(8) 0.9889(4) 0.1925(4) 0.090(2) Uani 1 1 d .
H40 H 0.7264 0.9783 0.1392 0.108 Uiso 1 1 calc R
C32 C 0.9807(9) 0.6973(4) 0.3327(5) 0.116(3) Uani 1 1 d .
H32A H 1.0151 0.7052 0.3029 0.175 Uiso 1 1 calc R
H32B H 0.8906 0.6834 0.2994 0.175 Uiso 1 1 calc R
H32C H 1.0306 0.6619 0.3696 0.175 Uiso 1 1 calc R
C10 C 0.6217(9) 0.8835(5) 0.3336(5) 0.119(3) Uani 1 1 d .
H10 H 0.5574 0.8495 0.2980 0.143 Uiso 1 1 calc R
C41 C 0.8645(11) 1.0442(4) 0.2211(6) 0.135(3) Uani 1 1 d .
H41A H 0.9364 1.0272 0.2206 0.203 Uiso 1 1 calc R
H41B H 0.8956 1.0569 0.2724 0.203 Uiso 1 1 calc R
H41C H 0.8273 1.0836 0.1882 0.203 Uiso 1 1 calc R
C31 C 0.9421(9) 0.7494(5) 0.4226(5) 0.123(3) Uani 1 1 d .
H31A H 0.9287 0.7924 0.4391 0.184 Uiso 1 1 calc R
H31B H 1.0062 0.7230 0.4666 0.184 Uiso 1 1 calc R
H31C H 0.8609 0.7246 0.3938 0.184 Uiso 1 1 calc R
C90 C 1.0107(18) 0.9552(9) 0.1256(8) 0.208(7) Uani 1 1 d .
H90 H 0.9527 0.9945 0.1131 0.249 Uiso 1 1 calc R
C50 C 0.7668(14) 0.7718(7) 0.1056(6) 0.171(5) Uani 1 1 d .
H50 H 0.8267 0.7975 0.0985 0.206 Uiso 1 1 calc R
C92 C 1.1326(18) 0.9898(10) 0.1619(10) 0.259(9) Uani 1 1 d .
H92A H 1.1181 1.0384 0.1583 0.388 Uiso 1 1 calc R
H92B H 1.1745 0.9779 0.1371 0.388 Uiso 1 1 calc R
H92C H 1.1878 0.9766 0.2149 0.388 Uiso 1 1 calc R
C20 C 1.2123(10) 0.9548(7) 0.3950(7) 0.161(4) Uani 1 1 d .
H20 H 1.2332 0.9333 0.3617 0.193 Uiso 1 1 d R
C91 C 0.954(3) 0.9288(14) 0.0569(11) 0.41(2) Uani 1 1 d .
H91A H 0.8859 0.8980 0.0470 0.617 Uiso 1 1 calc R
H91B H 1.0181 0.9042 0.0541 0.617 Uiso 1 1 calc R
H91C H 0.9172 0.9648 0.0195 0.617 Uiso 1 1 calc R
C42 C 0.6573(11) 1.0184(5) 0.1947(6) 0.143(3) Uani 1 1 d .
H42A H 0.5864 0.9863 0.1745 0.214 Uiso 1 1 calc R
H42B H 0.6264 1.0594 0.1643 0.214 Uiso 1 1 calc R
H42C H 0.6899 1.0293 0.2467 0.214 Uiso 1 1 calc R
C61 C 0.535(2) 0.6422(10) 0.1654(12) 0.321(14) Uani 1 1 d .
H61A H 0.5950 0.6428 0.1506 0.481 Uiso 1 1 calc R
H61B H 0.4525 0.6612 0.1250 0.481 Uiso 1 1 calc R
H61C H 0.5227 0.5958 0.1750 0.481 Uiso 1 1 calc R
C80 C 1.2044(11) 0.7527(6) 0.2738(8) 0.154(4) Uani 1 1 d .
H80 H 1.1573 0.7093 0.2531 0.184 Uiso 1 1 calc R
C52 C 0.824(2) 0.7150(12) 0.1132(9) 0.38(2) Uani 1 1 d .
H52A H 0.8930 0.7077 0.1663 0.576 Uiso 1 1 calc R
H52B H 0.8616 0.7166 0.0842 0.576 Uiso 1 1 calc R
H52C H 0.7621 0.6783 0.0947 0.576 Uiso 1 1 calc R
C11 C 0.5461(13) 0.9435(7) 0.3082(8) 0.187(6) Uani 1 1 d .
H11A H 0.5032 0.9484 0.2539 0.280 Uiso 1 1 calc R
H11B H 0.6020 0.9823 0.3341 0.280 Uiso 1 1 calc R
H11C H 0.4814 0.9410 0.3192 0.280 Uiso 1 1 calc R
C51 C 0.6694(18) 0.7915(16) 0.0436(9) 0.44(3) Uani 1 1 d .
H51A H 0.6733 0.8403 0.0398 0.664 Uiso 1 1 calc R
H51B H 0.5914 0.7795 0.0402 0.664 Uiso 1 1 calc R
H51C H 0.6679 0.7700 0.0025 0.664 Uiso 1 1 calc R
C60 C 0.5838(17) 0.6786(7) 0.2279(10) 0.214(7) Uani 1 1 d .
H60 H 0.6667 0.6541 0.2494 0.256 Uiso 1 1 d R
C12 C 0.6626(13) 0.8559(9) 0.4025(7) 0.216(7) Uani 1 1 d .
H12A H 0.6946 0.8104 0.4061 0.325 Uiso 1 1 calc R
H12B H 0.5904 0.8543 0.4073 0.325 Uiso 1 1 calc R
H12C H 0.7316 0.8836 0.4430 0.325 Uiso 1 1 calc R
C81 C 1.3169(12) 0.7399(8) 0.3528(8) 0.205(6) Uani 1 1 d .
H81A H 1.2862 0.7302 0.3842 0.307 Uiso 1 1 calc R
H81B H 1.3723 0.7796 0.3722 0.307 Uiso 1 1 calc R
H81C H 1.3658 0.7014 0.3537 0.307 Uiso 1 1 calc R
C21 C 1.2300(17) 1.0143(11) 0.3790(12) 0.364(17) Uani 1 1 d .
H21A H 1.1465 1.0356 0.3436 0.546 Uiso 1 1 calc R
H21B H 1.2778 1.0113 0.3564 0.546 Uiso 1 1 calc R
H21C H 1.2790 1.0411 0.4251 0.546 Uiso 1 1 calc R
C82 C 1.2372(14) 0.7770(8) 0.2229(9) 0.208(6) Uani 1 1 d .
H82A H 1.1586 0.7903 0.1750 0.312 Uiso 1 1 calc R
H82B H 1.2801 0.7411 0.2143 0.312 Uiso 1 1 calc R
H82C H 1.2949 0.8157 0.2456 0.312 Uiso 1 1 calc R
C62 C 0.5910(19) 0.6570(8) 0.2914(11) 0.240(9) Uani 1 1 d .
H62A H 0.6706 0.6316 0.3242 0.360 Uiso 1 1 calc R
H62B H 0.5170 0.6282 0.2759 0.360 Uiso 1 1 calc R
H62C H 0.5903 0.6960 0.3186 0.360 Uiso 1 1 calc R
C22 C 1.3037(13) 0.9131(10) 0.4566(9) 0.281(11) Uani 1 1 d .
H22A H 1.2763 0.8661 0.4446 0.421 Uiso 1 1 calc R
H22B H 1.3091 0.9263 0.5017 0.421 Uiso 1 1 calc R
H22C H 1.3882 0.9182 0.4656 0.421 Uiso 1 1 calc R
C70 C 0.4055(11) 0.8667(11) 0.0763(7) 0.220(8) Uani 1 1 d .
H70 H 0.4117 0.8311 0.0460 0.265 Uiso 1 1 calc R
C71 C 0.386(3) 0.9148(14) 0.0296(17) 0.52(3) Uani 1 1 d .
H71A H 0.4460 0.9101 0.0156 0.779 Uiso 1 1 calc R
H71B H 0.3984 0.9583 0.0539 0.779 Uiso 1 1 calc R
H71C H 0.2973 0.9119 -0.0155 0.779 Uiso 1 1 calc R
C72A C 0.3218(15) 0.839(2) 0.0751(12) 0.48(3) Uani 1 1 d .
H72A H 0.3530 0.8249 0.1261 0.720 Uiso 1 1 calc R
H72B H 0.2945 0.7993 0.0426 0.720 Uiso 1 1 calc R
H72C H 0.2488 0.8694 0.0557 0.720 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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 '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
O11 Cd1 O1 112.1(3) . .
O11 Cd1 O2 96.7(3) . .
O1 Cd1 O2 137.76(14) . .
O11 Cd1 O10 88.9(3) . .
O1 Cd1 O10 92.1(3) . .
O2 Cd1 O10 119.7(3) . .
O11 Cd1 O4 165.7(3) . .
O1 Cd1 O4 72.55(13) . .
O2 Cd1 O4 72.89(14) . .
O10 Cd1 O4 104.6(2) . .
O11 Cd1 O3 101.4(2) . .
O1 Cd1 O3 72.31(13) . .
O2 Cd1 O3 72.10(13) . .
O10 Cd1 O3 163.6(3) . .
O4 Cd1 O3 66.43(12) . .
O11 Cd1 Zr2 122.4(3) . .
O1 Cd1 Zr2 99.03(10) . .
O2 Cd1 Zr2 38.74(10) . .
O10 Cd1 Zr2 138.4(3) . .
O4 Cd1 Zr2 43.66(9) . .
O3 Cd1 Zr2 43.71(9) . .
O11 Cd1 Zr1 131.5(2) . .
O1 Cd1 Zr1 38.61(10) . .
O2 Cd1 Zr1 99.14(10) . .
O10 Cd1 Zr1 120.7(2) . .
O4 Cd1 Zr1 44.21(10) . .
O3 Cd1 Zr1 43.21(8) . .
Zr2 Cd1 Zr1 60.417(17) . .
O7 Zr1 O6 98.3(2) . .
O7 Zr1 O1 102.37(19) . .
O6 Zr1 O1 102.1(2) . .
O7 Zr1 O5 100.0(2) . .
O6 Zr1 O5 102.4(2) . .
O1 Zr1 O5 143.76(16) . .
O7 Zr1 O3 164.3(2) . .
O6 Zr1 O3 96.60(17) . .
O1 Zr1 O3 78.89(14) . .
O5 Zr1 O3 72.17(14) . .
O7 Zr1 O4 95.8(2) . .
O6 Zr1 O4 165.59(18) . .
O1 Zr1 O4 77.27(14) . .
O5 Zr1 O4 72.35(15) . .
O3 Zr1 O4 69.07(12) . .
O7 Zr1 Cd1 125.27(17) . .
O6 Zr1 Cd1 125.59(15) . .
O1 Zr1 Cd1 43.53(11) . .
O5 Zr1 Cd1 100.24(11) . .
O3 Zr1 Cd1 46.22(9) . .
O4 Zr1 Cd1 45.09(8) . .
O7 Zr1 Zr2 122.51(18) . .
O6 Zr1 Zr2 124.64(16) . .
O1 Zr1 Zr2 103.30(11) . .
O5 Zr1 Zr2 40.47(11) . .
O3 Zr1 Zr2 43.22(9) . .
O4 Zr1 Zr2 43.25(9) . .
Cd1 Zr1 Zr2 59.772(17) . .
O8 Zr2 O9 98.9(2) . .
O8 Zr2 O2 101.5(2) . .
O9 Zr2 O2 104.24(19) . .
O8 Zr2 O5 101.15(19) . .
O9 Zr2 O5 99.8(2) . .
O2 Zr2 O5 143.75(16) . .
O8 Zr2 O4 164.80(17) . .
O9 Zr2 O4 95.88(17) . .
O2 Zr2 O4 78.19(15) . .
O5 Zr2 O4 72.67(15) . .
O8 Zr2 O3 95.81(17) . .
O9 Zr2 O3 164.23(18) . .
O2 Zr2 O3 78.20(14) . .
O5 Zr2 O3 71.63(14) . .
O4 Zr2 O3 69.14(12) . .
O8 Zr2 Cd1 125.42(15) . .
O9 Zr2 Cd1 125.87(15) . .
O2 Zr2 Cd1 43.68(12) . .
O5 Zr2 Cd1 100.09(11) . .
O4 Zr2 Cd1 45.11(8) . .
O3 Zr2 Cd1 46.24(9) . .
O8 Zr2 Zr1 123.08(15) . .
O9 Zr2 Zr1 122.60(16) . .
O2 Zr2 Zr1 103.47(12) . .
O5 Zr2 Zr1 40.28(11) . .
O4 Zr2 Zr1 43.81(10) . .
O3 Zr2 Zr1 42.76(9) . .
Cd1 Zr2 Zr1 59.811(17) . .
O12 Cl1 O13 109.1(14) . .
O12 Cl1 O11 106.2(11) . 3_776
O13 Cl1 O11 113.8(7) . 3_776
O12 Cl1 O10 101.2(14) . .
O13 Cl1 O10 109.4(8) . .
O11 Cl1 O10 116.2(6) 3_776 .
C30 O3 Zr1 129.6(3) . .
C30 O3 Zr2 123.5(3) . .
Zr1 O3 Zr2 94.02(12) . .
C30 O3 Cd1 118.6(3) . .
Zr1 O3 Cd1 90.57(12) . .
Zr2 O3 Cd1 90.05(12) . .
Cl1 O10 Cd1 141.0(8) . .
C40 O4 Zr2 124.0(4) . .
C40 O4 Zr1 126.5(4) . .
Zr2 O4 Zr1 92.94(13) . .
C40 O4 Cd1 121.6(3) . .
Zr2 O4 Cd1 91.23(12) . .
Zr1 O4 Cd1 90.69(12) . .
C10 O1 Zr1 128.2(5) . .
C10 O1 Cd1 134.0(5) . .
Zr1 O1 Cd1 97.85(15) . .
C20 O2 Zr2 132.5(6) . .
C20 O2 Cd1 129.6(6) . .
Zr2 O2 Cd1 97.58(16) . .
Cl1 O11 Cd1 155.7(8) 3_776 .
C50 O5 Zr1 131.0(6) . .
C50 O5 Zr2 129.7(6) . .
Zr1 O5 Zr2 99.25(15) . .
C80 O8 Zr2 166.0(6) . .
C60 O6 Zr1 165.0(9) . .
C90 O9 Zr2 173.8(9) . .
C70 O7 Zr1 167.4(10) . .
O3 C30 C31 111.9(6) . .
O3 C30 C32 111.7(6) . .
C31 C30 C32 109.7(7) . .
O3 C30 H30 107.8 . .
C31 C30 H30 107.8 . .
C32 C30 H30 107.8 . .
C42 C40 O4 114.0(6) . .
C42 C40 C41 105.9(8) . .
O4 C40 C41 110.8(6) . .
C42 C40 H40 108.6 . .
O4 C40 H40 108.6 . .
C41 C40 H40 108.6 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C12 C10 C11 120.1(10) . .
C12 C10 O1 114.3(8) . .
C11 C10 O1 113.9(7) . .
C12 C10 H10 101.5 . .
C11 C10 H10 101.5 . .
O1 C10 H10 101.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C91 C90 O9 117.2(14) . .
C91 C90 C92 121.1(15) . .
O9 C90 C92 113.6(13) . .
C91 C90 H90 99.5 . .
O9 C90 H90 99.5 . .
C92 C90 H90 99.5 . .
C51 C50 C52 122.6(13) . .
C51 C50 O5 118.1(14) . .
C52 C50 O5 118.7(13) . .
C51 C50 H50 92.4 . .
C52 C50 H50 92.4 . .
O5 C50 H50 92.4 . .
C90 C92 H92A 109.5 . .
C90 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C90 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C21 C20 C22 127.8(12) . .
C21 C20 O2 117.7(13) . .
C22 C20 O2 114.4(10) . .
C21 C20 H20 92.3 . .
C22 C20 H20 91.1 . .
O2 C20 H20 90.6 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C82 C80 O8 110.0(9) . .
C82 C80 C81 115.0(11) . .
O8 C80 C81 109.1(10) . .
C82 C80 H80 107.5 . .
O8 C80 H80 107.5 . .
C81 C80 H80 107.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C61 C60 C62 124.4(14) . .
C61 C60 O6 117.8(16) . .
C62 C60 O6 116.8(12) . .
C61 C60 H60 87.6 . .
C62 C60 H60 86.1 . .
O6 C60 H60 86.4 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C80 C82 H82A 109.5 . .
C80 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C80 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C72A C70 C71 123.5(17) . .
C72A C70 O7 120.6(19) . .
C71 C70 O7 115(2) . .
C72A C70 H70 93.6 . .
C71 C70 H70 93.6 . .
O7 C70 H70 93.6 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C72A H72A 109.5 . .
C70 C72A H72B 109.5 . .
H72A C72A H72B 109.5 . .
C70 C72A H72C 109.5 . .
H72A C72A H72C 109.5 . .
H72B C72A H72C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O11 2.258(6) .
Cd1 O1 2.292(4) .
Cd1 O2 2.296(4) .
Cd1 O10 2.298(8) .
Cd1 O4 2.335(3) .
Cd1 O3 2.380(3) .
Cd1 Zr2 3.2955(7) .
Cd1 Zr1 3.2968(7) .
Zr1 O7 1.918(4) .
Zr1 O6 1.924(5) .
Zr1 O1 2.077(4) .
Zr1 O5 2.173(4) .
Zr1 O3 2.257(3) .
Zr1 O4 2.299(4) .
Zr1 Zr2 3.3169(9) .
Zr2 O8 1.913(5) .
Zr2 O9 1.928(4) .
Zr2 O2 2.081(4) .
Zr2 O5 2.181(4) .
Zr2 O4 2.276(4) .
Zr2 O3 2.277(4) .
Cl1 O12 1.255(14) .
Cl1 O13 1.265(8) .
Cl1 O11 1.315(6) 3_776
Cl1 O10 1.334(7) .
O3 C30 1.450(7) .
O4 C40 1.451(7) .
O1 C10 1.434(8) .
O2 C20 1.431(10) .
O11 Cl1 1.315(6) 3_776
O5 C50 1.425(9) .
O8 C80 1.455(10) .
O6 C60 1.407(12) .
O9 C90 1.407(11) .
O7 C70 1.410(10) .
C30 C31 1.488(10) .
C30 C32 1.505(10) .
C30 H30 0.9800 .
C40 C42 1.434(11) .
C40 C41 1.517(12) .
C40 H40 0.9800 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C10 C12 1.360(12) .
C10 C11 1.402(12) .
C10 H10 0.9800 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C90 C91 1.31(2) .
C90 C92 1.418(18) .
C90 H90 0.9800 .
C50 C51 1.23(2) .
C50 C52 1.279(19) .
C50 H50 0.9800 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C20 C21 1.264(18) .
C20 C22 1.403(17) .
C20 H20 0.9801 .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C61 C60 1.311(19) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C80 C82 1.441(16) .
C80 C81 1.466(15) .
C80 H80 0.9800 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C60 C62 1.371(18) .
C60 H60 0.9801 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C70 C72A 1.16(2) .
C70 C71 1.28(3) .
C70 H70 0.9800 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72A H72A 0.9600 .
C72A H72B 0.9600 .
C72A H72C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O11 Cd1 Zr1 O7 140.9(4) . .
O1 Cd1 Zr1 O7 68.7(3) . .
O2 Cd1 Zr1 O7 -111.7(2) . .
O10 Cd1 Zr1 O7 21.1(4) . .
O4 Cd1 Zr1 O7 -58.0(2) . .
O3 Cd1 Zr1 O7 -162.9(2) . .
Zr2 Cd1 Zr1 O7 -110.5(2) . .
O11 Cd1 Zr1 O6 4.5(4) . .
O1 Cd1 Zr1 O6 -67.8(3) . .
O2 Cd1 Zr1 O6 111.9(2) . .
O10 Cd1 Zr1 O6 -115.4(4) . .
O4 Cd1 Zr1 O6 165.5(2) . .
O3 Cd1 Zr1 O6 60.7(2) . .
Zr2 Cd1 Zr1 O6 113.1(2) . .
O11 Cd1 Zr1 O1 72.2(4) . .
O2 Cd1 Zr1 O1 179.7(2) . .
O10 Cd1 Zr1 O1 -47.6(4) . .
O4 Cd1 Zr1 O1 -126.7(2) . .
O3 Cd1 Zr1 O1 128.4(2) . .
Zr2 Cd1 Zr1 O1 -179.15(16) . .
O11 Cd1 Zr1 O5 -109.0(4) . .
O1 Cd1 Zr1 O5 178.7(2) . .
O2 Cd1 Zr1 O5 -1.59(17) . .
O10 Cd1 Zr1 O5 131.1(4) . .
O4 Cd1 Zr1 O5 52.05(18) . .
O3 Cd1 Zr1 O5 -52.83(18) . .
Zr2 Cd1 Zr1 O5 -0.40(13) . .
O11 Cd1 Zr1 O3 -56.2(4) . .
O1 Cd1 Zr1 O3 -128.4(2) . .
O2 Cd1 Zr1 O3 51.23(16) . .
O10 Cd1 Zr1 O3 -176.0(4) . .
O4 Cd1 Zr1 O3 104.88(18) . .
Zr2 Cd1 Zr1 O3 52.43(12) . .
O11 Cd1 Zr1 O4 -161.1(4) . .
O1 Cd1 Zr1 O4 126.7(2) . .
O2 Cd1 Zr1 O4 -53.64(17) . .
O10 Cd1 Zr1 O4 79.1(4) . .
O3 Cd1 Zr1 O4 -104.88(18) . .
Zr2 Cd1 Zr1 O4 -52.45(13) . .
O11 Cd1 Zr1 Zr2 -108.6(4) . .
O1 Cd1 Zr1 Zr2 179.15(16) . .
O2 Cd1 Zr1 Zr2 -1.19(11) . .
O10 Cd1 Zr1 Zr2 131.5(3) . .
O4 Cd1 Zr1 Zr2 52.45(13) . .
O3 Cd1 Zr1 Zr2 -52.43(12) . .
O11 Cd1 Zr2 O8 11.7(4) . .
O1 Cd1 Zr2 O8 -111.7(2) . .
O2 Cd1 Zr2 O8 67.0(3) . .
O10 Cd1 Zr2 O8 144.6(4) . .
O4 Cd1 Zr2 O8 -164.4(2) . .
O3 Cd1 Zr2 O8 -59.4(2) . .
Zr1 Cd1 Zr2 O8 -111.17(18) . .
O11 Cd1 Zr2 O9 -126.7(4) . .
O1 Cd1 Zr2 O9 109.9(2) . .
O2 Cd1 Zr2 O9 -71.5(3) . .
O10 Cd1 Zr2 O9 6.2(4) . .
O4 Cd1 Zr2 O9 57.2(2) . .
O3 Cd1 Zr2 O9 162.2(2) . .
Zr1 Cd1 Zr2 O9 110.4(2) . .
O11 Cd1 Zr2 O2 -55.2(3) . .
O1 Cd1 Zr2 O2 -178.7(2) . .
O10 Cd1 Zr2 O2 77.7(4) . .
O4 Cd1 Zr2 O2 128.7(2) . .
O3 Cd1 Zr2 O2 -126.4(2) . .
Zr1 Cd1 Zr2 O2 -178.12(17) . .
O11 Cd1 Zr2 O5 123.3(3) . .
O1 Cd1 Zr2 O5 -0.14(16) . .
O2 Cd1 Zr2 O5 178.5(2) . .
O10 Cd1 Zr2 O5 -103.8(4) . .
O4 Cd1 Zr2 O5 -52.81(19) . .
O3 Cd1 Zr2 O5 52.15(17) . .
Zr1 Cd1 Zr2 O5 0.40(13) . .
O11 Cd1 Zr2 O4 176.1(3) . .
O1 Cd1 Zr2 O4 52.67(17) . .
O2 Cd1 Zr2 O4 -128.7(2) . .
O10 Cd1 Zr2 O4 -51.0(4) . .
O3 Cd1 Zr2 O4 104.96(18) . .
Zr1 Cd1 Zr2 O4 53.21(14) . .
O11 Cd1 Zr2 O3 71.1(3) . .
O1 Cd1 Zr2 O3 -52.29(16) . .
O2 Cd1 Zr2 O3 126.4(2) . .
O10 Cd1 Zr2 O3 -156.0(4) . .
O4 Cd1 Zr2 O3 -104.96(18) . .
Zr1 Cd1 Zr2 O3 -51.76(12) . .
O11 Cd1 Zr2 Zr1 122.9(3) . .
O1 Cd1 Zr2 Zr1 -0.54(10) . .
O2 Cd1 Zr2 Zr1 178.12(17) . .
O10 Cd1 Zr2 Zr1 -104.2(4) . .
O4 Cd1 Zr2 Zr1 -53.21(14) . .
O3 Cd1 Zr2 Zr1 51.76(12) . .
O7 Zr1 Zr2 O8 -130.2(3) . .
O6 Zr1 Zr2 O8 0.3(3) . .
O1 Zr1 Zr2 O8 115.5(2) . .
O5 Zr1 Zr2 O8 -65.7(3) . .
O3 Zr1 Zr2 O8 58.2(2) . .
O4 Zr1 Zr2 O8 169.9(2) . .
Cd1 Zr1 Zr2 O8 114.91(18) . .
O7 Zr1 Zr2 O9 -0.7(3) . .
O6 Zr1 Zr2 O9 129.8(3) . .
O1 Zr1 Zr2 O9 -115.0(2) . .
O5 Zr1 Zr2 O9 63.8(3) . .
O3 Zr1 Zr2 O9 -172.3(2) . .
O4 Zr1 Zr2 O9 -60.6(2) . .
Cd1 Zr1 Zr2 O9 -115.63(17) . .
O7 Zr1 Zr2 O2 116.2(2) . .
O6 Zr1 Zr2 O2 -113.3(2) . .
O1 Zr1 Zr2 O2 1.94(17) . .
O5 Zr1 Zr2 O2 -179.3(2) . .
O3 Zr1 Zr2 O2 -55.34(18) . .
O4 Zr1 Zr2 O2 56.37(17) . .
Cd1 Zr1 Zr2 O2 1.34(12) . .
O7 Zr1 Zr2 O5 -64.5(3) . .
O6 Zr1 Zr2 O5 66.0(3) . .
O1 Zr1 Zr2 O5 -178.8(2) . .
O3 Zr1 Zr2 O5 123.9(2) . .
O4 Zr1 Zr2 O5 -124.4(2) . .
Cd1 Zr1 Zr2 O5 -179.40(19) . .
O7 Zr1 Zr2 O4 59.9(2) . .
O6 Zr1 Zr2 O4 -169.6(2) . .
O1 Zr1 Zr2 O4 -54.43(16) . .
O5 Zr1 Zr2 O4 124.4(2) . .
O3 Zr1 Zr2 O4 -111.71(17) . .
Cd1 Zr1 Zr2 O4 -55.03(12) . .
O7 Zr1 Zr2 O3 171.6(2) . .
O6 Zr1 Zr2 O3 -57.9(2) . .
O1 Zr1 Zr2 O3 57.28(17) . .
O5 Zr1 Zr2 O3 -123.9(2) . .
O4 Zr1 Zr2 O3 111.71(17) . .
Cd1 Zr1 Zr2 O3 56.67(13) . .
O7 Zr1 Zr2 Cd1 114.91(19) . .
O6 Zr1 Zr2 Cd1 -114.59(19) . .
O1 Zr1 Zr2 Cd1 0.60(12) . .
O5 Zr1 Zr2 Cd1 179.40(19) . .
O3 Zr1 Zr2 Cd1 -56.67(13) . .
O4 Zr1 Zr2 Cd1 55.03(12) . .
O7 Zr1 O3 C30 -168.1(7) . .
O6 Zr1 O3 C30 -5.5(5) . .
O1 Zr1 O3 C30 95.6(5) . .
O5 Zr1 O3 C30 -106.5(5) . .
O4 Zr1 O3 C30 176.1(5) . .
Cd1 Zr1 O3 C30 129.0(5) . .
Zr2 Zr1 O3 C30 -140.9(5) . .
O7 Zr1 O3 Zr2 -27.2(7) . .
O6 Zr1 O3 Zr2 135.43(18) . .
O1 Zr1 O3 Zr2 -123.45(16) . .
O5 Zr1 O3 Zr2 34.45(15) . .
O4 Zr1 O3 Zr2 -42.96(12) . .
Cd1 Zr1 O3 Zr2 -90.09(13) . .
O7 Zr1 O3 Cd1 62.9(7) . .
O6 Zr1 O3 Cd1 -134.48(18) . .
O1 Zr1 O3 Cd1 -33.36(14) . .
O5 Zr1 O3 Cd1 124.54(16) . .
O4 Zr1 O3 Cd1 47.13(11) . .
Zr2 Zr1 O3 Cd1 90.09(13) . .
O8 Zr2 O3 C30 10.1(4) . .
O9 Zr2 O3 C30 168.9(7) . .
O2 Zr2 O3 C30 -90.4(4) . .
O5 Zr2 O3 C30 110.0(4) . .
O4 Zr2 O3 C30 -172.1(4) . .
Cd1 Zr2 O3 C30 -125.0(4) . .
Zr1 Zr2 O3 C30 144.4(4) . .
O8 Zr2 O3 Zr1 -134.26(18) . .
O9 Zr2 O3 Zr1 24.5(7) . .
O2 Zr2 O3 Zr1 125.20(16) . .
O5 Zr2 O3 Zr1 -34.42(15) . .
O4 Zr2 O3 Zr1 43.49(12) . .
Cd1 Zr2 O3 Zr1 90.58(13) . .
O8 Zr2 O3 Cd1 135.16(17) . .
O9 Zr2 O3 Cd1 -66.1(7) . .
O2 Zr2 O3 Cd1 34.62(14) . .
O5 Zr2 O3 Cd1 -125.00(16) . .
O4 Zr2 O3 Cd1 -47.09(12) . .
Zr1 Zr2 O3 Cd1 -90.58(13) . .
O11 Cd1 O3 C30 3.6(5) . .
O1 Cd1 O3 C30 -106.1(4) . .
O2 Cd1 O3 C30 97.0(4) . .
O10 Cd1 O3 C30 -124.8(11) . .
O4 Cd1 O3 C30 175.7(4) . .
Zr2 Cd1 O3 C30 129.0(4) . .
Zr1 Cd1 O3 C30 -137.0(4) . .
O11 Cd1 O3 Zr1 140.6(3) . .
O1 Cd1 O3 Zr1 30.88(12) . .
O2 Cd1 O3 Zr1 -126.00(15) . .
O10 Cd1 O3 Zr1 12.2(11) . .
O4 Cd1 O3 Zr1 -47.33(12) . .
Zr2 Cd1 O3 Zr1 -94.02(12) . .
O11 Cd1 O3 Zr2 -125.4(3) . .
O1 Cd1 O3 Zr2 124.90(14) . .
O2 Cd1 O3 Zr2 -31.98(13) . .
O10 Cd1 O3 Zr2 106.2(10) . .
O4 Cd1 O3 Zr2 46.69(12) . .
Zr1 Cd1 O3 Zr2 94.02(12) . .
O12 Cl1 O10 Cd1 21.7(15) . .
O13 Cl1 O10 Cd1 136.8(11) . .
O11 Cl1 O10 Cd1 -92.8(12) 3_776 .
O11 Cd1 O10 Cl1 61.6(11) . .
O1 Cd1 O10 Cl1 173.6(10) . .
O2 Cd1 O10 Cl1 -35.4(11) . .
O4 Cd1 O10 Cl1 -113.8(10) . .
O3 Cd1 O10 Cl1 -168.6(4) . .
Zr2 Cd1 O10 Cl1 -80.2(10) . .
Zr1 Cd1 O10 Cl1 -158.9(9) . .
O8 Zr2 O4 C40 -172.8(7) . .
O9 Zr2 O4 C40 -6.5(5) . .
O2 Zr2 O4 C40 96.9(5) . .
O5 Zr2 O4 C40 -104.9(5) . .
O3 Zr2 O4 C40 178.6(5) . .
Cd1 Zr2 O4 C40 130.3(5) . .
Zr1 Zr2 O4 C40 -138.9(5) . .
O8 Zr2 O4 Zr1 -33.9(7) . .
O9 Zr2 O4 Zr1 132.45(17) . .
O2 Zr2 O4 Zr1 -124.18(15) . .
O5 Zr2 O4 Zr1 34.00(14) . .
O3 Zr2 O4 Zr1 -42.45(11) . .
Cd1 Zr2 O4 Zr1 -90.76(12) . .
O8 Zr2 O4 Cd1 56.9(7) . .
O9 Zr2 O4 Cd1 -136.79(18) . .
O2 Zr2 O4 Cd1 -33.42(14) . .
O5 Zr2 O4 Cd1 124.75(17) . .
O3 Zr2 O4 Cd1 48.31(12) . .
Zr1 Zr2 O4 Cd1 90.76(12) . .
O7 Zr1 O4 C40 4.5(4) . .
O6 Zr1 O4 C40 173.8(7) . .
O1 Zr1 O4 C40 -96.9(4) . .
O5 Zr1 O4 C40 103.1(4) . .
O3 Zr1 O4 C40 -179.8(4) . .
Cd1 Zr1 O4 C40 -131.4(5) . .
Zr2 Zr1 O4 C40 137.3(4) . .
O7 Zr1 O4 Zr2 -132.84(18) . .
O6 Zr1 O4 Zr2 36.5(8) . .
O1 Zr1 O4 Zr2 125.75(15) . .
O5 Zr1 O4 Zr2 -34.21(14) . .
O3 Zr1 O4 Zr2 42.94(12) . .
Cd1 Zr1 O4 Zr2 91.27(13) . .
O7 Zr1 O4 Cd1 135.89(18) . .
O6 Zr1 O4 Cd1 -54.7(8) . .
O1 Zr1 O4 Cd1 34.48(13) . .
O5 Zr1 O4 Cd1 -125.48(16) . .
O3 Zr1 O4 Cd1 -48.33(12) . .
Zr2 Zr1 O4 Cd1 -91.27(13) . .
O11 Cd1 O4 C40 -145.5(12) . .
O1 Cd1 O4 C40 103.3(5) . .
O2 Cd1 O4 C40 -101.3(5) . .
O10 Cd1 O4 C40 15.7(6) . .
O3 Cd1 O4 C40 -178.8(5) . .
Zr2 Cd1 O4 C40 -132.1(5) . .
Zr1 Cd1 O4 C40 135.0(5) . .
O11 Cd1 O4 Zr2 -13.4(12) . .
O1 Cd1 O4 Zr2 -124.59(16) . .
O2 Cd1 O4 Zr2 30.75(13) . .
O10 Cd1 O4 Zr2 147.8(3) . .
O3 Cd1 O4 Zr2 -46.74(12) . .
Zr1 Cd1 O4 Zr2 -92.96(13) . .
O11 Cd1 O4 Zr1 79.5(12) . .
O1 Cd1 O4 Zr1 -31.64(13) . .
O2 Cd1 O4 Zr1 123.70(16) . .
O10 Cd1 O4 Zr1 -119.2(3) . .
O3 Cd1 O4 Zr1 46.22(12) . .
Zr2 Cd1 O4 Zr1 92.96(13) . .
O7 Zr1 O1 C10 50.5(6) . .
O6 Zr1 O1 C10 -50.9(6) . .
O5 Zr1 O1 C10 177.3(5) . .
O3 Zr1 O1 C10 -145.4(5) . .
O4 Zr1 O1 C10 143.8(5) . .
Cd1 Zr1 O1 C10 179.4(6) . .
Zr2 Zr1 O1 C10 178.7(5) . .
O7 Zr1 O1 Cd1 -128.9(2) . .
O6 Zr1 O1 Cd1 129.66(18) . .
O5 Zr1 O1 Cd1 -2.1(3) . .
O3 Zr1 O1 Cd1 35.20(13) . .
O4 Zr1 O1 Cd1 -35.60(13) . .
Zr2 Zr1 O1 Cd1 -0.76(14) . .
O11 Cd1 O1 C10 50.9(6) . .
O2 Cd1 O1 C10 -179.9(6) . .
O10 Cd1 O1 C10 -38.8(6) . .
O4 Cd1 O1 C10 -143.5(6) . .
O3 Cd1 O1 C10 146.4(6) . .
Zr2 Cd1 O1 C10 -178.6(6) . .
Zr1 Cd1 O1 C10 -179.4(7) . .
O11 Cd1 O1 Zr1 -129.7(3) . .
O2 Cd1 O1 Zr1 -0.5(3) . .
O10 Cd1 O1 Zr1 140.6(3) . .
O4 Cd1 O1 Zr1 35.88(14) . .
O3 Cd1 O1 Zr1 -34.27(13) . .
Zr2 Cd1 O1 Zr1 0.75(14) . .
O8 Zr2 O2 C20 44.4(8) . .
O9 Zr2 O2 C20 -58.0(8) . .
O5 Zr2 O2 C20 172.0(8) . .
O4 Zr2 O2 C20 -151.1(8) . .
O3 Zr2 O2 C20 138.0(8) . .
Cd1 Zr2 O2 C20 174.5(9) . .
Zr1 Zr2 O2 C20 172.8(8) . .
O8 Zr2 O2 Cd1 -130.08(18) . .
O9 Zr2 O2 Cd1 127.55(19) . .
O5 Zr2 O2 Cd1 -2.5(4) . .
O4 Zr2 O2 Cd1 34.40(14) . .
O3 Zr2 O2 Cd1 -36.46(14) . .
Zr1 Zr2 O2 Cd1 -1.67(15) . .
O11 Cd1 O2 C20 -39.0(8) . .
O1 Cd1 O2 C20 -172.8(8) . .
O10 Cd1 O2 C20 53.5(8) . .
O4 Cd1 O2 C20 150.9(8) . .
O3 Cd1 O2 C20 -138.9(8) . .
Zr2 Cd1 O2 C20 -174.7(9) . .
Zr1 Cd1 O2 C20 -173.1(8) . .
O11 Cd1 O2 Zr2 135.7(3) . .
O1 Cd1 O2 Zr2 2.0(3) . .
O10 Cd1 O2 Zr2 -131.7(3) . .
O4 Cd1 O2 Zr2 -34.33(14) . .
O3 Cd1 O2 Zr2 35.79(14) . .
Zr1 Cd1 O2 Zr2 1.66(15) . .
O1 Cd1 O11 Cl1 -61.0(17) . 3_776
O2 Cd1 O11 Cl1 150.6(16) . 3_776
O10 Cd1 O11 Cl1 30.9(17) . 3_776
O4 Cd1 O11 Cl1 -167.3(8) . 3_776
O3 Cd1 O11 Cl1 -136.4(16) . 3_776
Zr2 Cd1 O11 Cl1 -178.2(15) . 3_776
Zr1 Cd1 O11 Cl1 -100.9(15) . 3_776
O7 Zr1 O5 C50 -49.4(9) . .
O6 Zr1 O5 C50 51.5(9) . .
O1 Zr1 O5 C50 -176.8(9) . .
O3 Zr1 O5 C50 144.5(9) . .
O4 Zr1 O5 C50 -142.4(9) . .
Cd1 Zr1 O5 C50 -178.3(9) . .
Zr2 Zr1 O5 C50 -178.8(10) . .
O7 Zr1 O5 Zr2 129.4(2) . .
O6 Zr1 O5 Zr2 -129.7(2) . .
O1 Zr1 O5 Zr2 2.0(4) . .
O3 Zr1 O5 Zr2 -36.65(15) . .
O4 Zr1 O5 Zr2 36.41(15) . .
Cd1 Zr1 O5 Zr2 0.53(17) . .
O8 Zr2 O5 C50 -52.3(9) . .
O9 Zr2 O5 C50 48.9(9) . .
O2 Zr2 O5 C50 -179.9(8) . .
O4 Zr2 O5 C50 142.1(9) . .
O3 Zr2 O5 C50 -144.7(9) . .
Cd1 Zr2 O5 C50 178.3(9) . .
Zr1 Zr2 O5 C50 178.9(9) . .
O8 Zr2 O5 Zr1 128.9(2) . .
O9 Zr2 O5 Zr1 -129.9(2) . .
O2 Zr2 O5 Zr1 1.2(4) . .
O4 Zr2 O5 Zr1 -36.77(15) . .
O3 Zr2 O5 Zr1 36.41(15) . .
Cd1 Zr2 O5 Zr1 -0.53(17) . .
O9 Zr2 O8 C80 -31(3) . .
O2 Zr2 O8 C80 -137(3) . .
O5 Zr2 O8 C80 71(3) . .
O4 Zr2 O8 C80 136(2) . .
O3 Zr2 O8 C80 144(3) . .
Cd1 Zr2 O8 C80 -178(3) . .
Zr1 Zr2 O8 C80 108(3) . .
O7 Zr1 O6 C60 -9(3) . .
O1 Zr1 O6 C60 96(3) . .
O5 Zr1 O6 C60 -111(3) . .
O3 Zr1 O6 C60 176(3) . .
O4 Zr1 O6 C60 -178(3) . .
Cd1 Zr1 O6 C60 137(3) . .
Zr2 Zr1 O6 C60 -148(3) . .
O8 Zr2 O9 C90 -8(7) . .
O2 Zr2 O9 C90 97(7) . .
O5 Zr2 O9 C90 -111(7) . .
O4 Zr2 O9 C90 176(7) . .
O3 Zr2 O9 C90 -166(7) . .
Cd1 Zr2 O9 C90 139(7) . .
Zr1 Zr2 O9 C90 -147(7) . .
O6 Zr1 O7 C70 1(4) . .
O1 Zr1 O7 C70 -103(4) . .
O5 Zr1 O7 C70 105(4) . .
O3 Zr1 O7 C70 164(4) . .
O4 Zr1 O7 C70 178(4) . .
Cd1 Zr1 O7 C70 -144(4) . .
Zr2 Zr1 O7 C70 142(4) . .
Zr1 O3 C30 C31 -60.4(7) . .
Zr2 O3 C30 C31 168.5(5) . .
Cd1 O3 C30 C31 57.3(7) . .
Zr1 O3 C30 C32 63.1(7) . .
Zr2 O3 C30 C32 -68.0(6) . .
Cd1 O3 C30 C32 -179.2(5) . .
Zr2 O4 C40 C42 -178.5(6) . .
Zr1 O4 C40 C42 56.2(8) . .
Cd1 O4 C40 C42 -62.1(8) . .
Zr2 O4 C40 C41 -59.1(7) . .
Zr1 O4 C40 C41 175.7(5) . .
Cd1 O4 C40 C41 57.4(7) . .
Zr1 O1 C10 C12 117.3(11) . .
Cd1 O1 C10 C12 -63.5(13) . .
Zr1 O1 C10 C11 -99.4(10) . .
Cd1 O1 C10 C11 79.8(11) . .
Zr2 O9 C90 C91 87(8) . .
Zr2 O9 C90 C92 -62(8) . .
Zr1 O5 C50 C51 62(2) . .
Zr2 O5 C50 C51 -116(2) . .
Zr1 O5 C50 C52 -110(2) . .
Zr2 O5 C50 C52 72(2) . .
Zr2 O2 C20 C21 92(2) . .
Cd1 O2 C20 C21 -95.3(19) . .
Zr2 O2 C20 C22 -92.5(15) . .
Cd1 O2 C20 C22 80.4(16) . .
Zr2 O8 C80 C82 31(3) . .
Zr2 O8 C80 C81 158(2) . .
Zr1 O6 C60 C61 73(4) . .
Zr1 O6 C60 C62 -118(3) . .
Zr1 O7 C70 C72A 31(6) . .
Zr1 O7 C70 C71 -161(3) . .
