#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:10:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178692 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/03/4080315.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_4080315
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         'C56 H126 Cd2 N2 O20 Zr4'
_chemical_formula_sum            'C56 H126 Cd2 N2 O20 Zr4'
_chemical_formula_weight         1737.27
_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                 128.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9291(3)
_cell_length_b                   18.7332(4)
_cell_length_c                   20.9041(5)
_cell_measurement_reflns_used    71573
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.00
_cell_volume                     3980.74(19)
_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      170(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'IPDS 2 T (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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54168
_diffrn_reflns_theta_full        26.79
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         2.00
_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    1.088
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.7887
_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    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.464
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+94.1682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                8104
_reflns_number_total             8322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301053b_si_002.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4080315
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 0.32526(8) 0.07856(4) 0.35929(4) 0.0347(2) Uani 1 1 d .
Zr1 Zr 0.02671(9) 0.14095(5) 0.21364(6) 0.0302(2) Uani 1 1 d .
Zr2 Zr 0.27307(10) 0.17833(5) 0.21063(6) 0.0310(2) Uani 1 1 d .
O4 O 0.2269(7) 0.1919(4) 0.2961(4) 0.0285(14) Uani 1 1 d .
O8 O -0.0631(9) 0.2127(5) 0.2275(6) 0.050(2) Uani 1 1 d .
O3 O 0.1781(6) 0.0782(3) 0.2148(4) 0.0226(13) Uani 1 1 d .
O5 O 0.0617(7) 0.1985(4) 0.1381(4) 0.0348(16) Uani 1 1 d .
O6 O 0.3439(9) 0.2724(4) 0.2234(5) 0.048(2) Uani 1 1 d .
O9 O -0.1217(8) 0.0820(4) 0.1350(5) 0.048(2) Uani 1 1 d .
O2 O 0.1138(8) 0.0817(4) 0.3186(5) 0.0399(18) Uani 1 1 d .
O1 O 0.4324(7) 0.1256(4) 0.3117(4) 0.0419(18) Uani 1 1 d .
O10 O 0.3914(13) -0.0391(6) 0.3820(7) 0.082(4) Uani 1 1 d .
N1 N 0.4482(13) 0.0968(8) 0.4910(7) 0.072(4) Uani 1 1 d .
O7 O 0.2769(9) 0.1440(5) 0.1259(5) 0.050(2) Uani 1 1 d .
C52 C 0.0221(19) 0.2967(11) 0.0544(12) 0.100(7) Uani 1 1 d .
H52A H 0.0637 0.3265 0.1017 0.150 Uiso 1 1 calc R
H52B H -0.0461 0.3231 0.0071 0.150 Uiso 1 1 calc R
H52C H 0.0861 0.2813 0.0481 0.150 Uiso 1 1 calc R
C40 C 0.2531(11) 0.2512(6) 0.3498(7) 0.036(2) Uani 1 1 d .
H40 H 0.2144 0.2401 0.3768 0.043 Uiso 1 1 calc R
C42 C 0.1841(15) 0.3188(6) 0.2958(9) 0.055(3) Uani 1 1 d .
H42A H 0.0919 0.3094 0.2553 0.082 Uiso 1 1 calc R
H42B H 0.2221 0.3304 0.2695 0.082 Uiso 1 1 calc R
H42C H 0.1960 0.3581 0.3292 0.082 Uiso 1 1 calc R
C41 C 0.3932(15) 0.2636(7) 0.4115(8) 0.061(4) Uani 1 1 d .
H41A H 0.4338 0.2215 0.4442 0.091 Uiso 1 1 calc R
H41B H 0.4064 0.3028 0.4455 0.091 Uiso 1 1 calc R
H41C H 0.4320 0.2748 0.3857 0.091 Uiso 1 1 calc R
C1 C 0.4737(12) -0.0647(6) 0.4479(6) 0.042(3) Uani 1 1 d .
C70 C 0.2761(16) 0.1173(8) 0.0618(9) 0.060(4) Uani 1 1 d .
H70 H 0.2348 0.0700 0.0448 0.072 Uiso 1 1 calc R
C20 C 0.0590(16) 0.0566(8) 0.3570(10) 0.063(4) Uani 1 1 d .
H20 H -0.0346 0.0691 0.3225 0.075 Uiso 1 1 calc R
C90 C -0.2353(13) 0.0389(8) 0.0884(10) 0.067(4) Uani 1 1 d .
H90 H -0.2159 -0.0044 0.0712 0.080 Uiso 1 1 calc R
C60 C 0.401(2) 0.3353(9) 0.2196(13) 0.086(6) Uani 1 1 d .
H60 H 0.3274 0.3688 0.1905 0.103 Uiso 1 1 calc R
C80 C -0.1394(16) 0.2624(9) 0.2306(12) 0.075(5) Uani 1 1 d .
H80 H -0.0910 0.3076 0.2491 0.090 Uiso 1 1 calc R
C22 C 0.072(2) -0.0229(10) 0.3648(13) 0.090(6) Uani 1 1 d .
H22A H 0.0254 -0.0438 0.3117 0.135 Uiso 1 1 calc R
H22B H 0.0354 -0.0401 0.3903 0.135 Uiso 1 1 calc R
H22C H 0.1631 -0.0358 0.3972 0.135 Uiso 1 1 calc R
C50 C -0.034(2) 0.2360(12) 0.0638(10) 0.098(7) Uani 1 1 d .
H50 H -0.0975 0.2551 0.0701 0.118 Uiso 1 1 calc R
C71 C 0.424(2) 0.1116(13) 0.0992(14) 0.106(7) Uani 1 1 d .
H71A H 0.4673 0.0783 0.1437 0.158 Uiso 1 1 calc R
H71B H 0.4646 0.1576 0.1186 0.158 Uiso 1 1 calc R
H71C H 0.4307 0.0952 0.0584 0.158 Uiso 1 1 calc R
C91 C -0.2766(16) 0.0193(11) 0.1365(13) 0.094(7) Uani 1 1 d .
H91A H -0.2075 -0.0069 0.1837 0.141 Uiso 1 1 calc R
H91B H -0.3541 -0.0099 0.1045 0.141 Uiso 1 1 calc R
H91C H -0.2957 0.0616 0.1534 0.141 Uiso 1 1 calc R
C62 C 0.433(3) 0.3267(12) 0.1643(17) 0.139(12) Uani 1 1 d .
H62A H 0.3606 0.3042 0.1151 0.209 Uiso 1 1 calc R
H62B H 0.5101 0.2974 0.1896 0.209 Uiso 1 1 calc R
H62C H 0.4493 0.3726 0.1518 0.209 Uiso 1 1 calc R
C72 C 0.205(2) 0.1671(13) -0.0078(10) 0.096(7) Uani 1 1 d .
H72A H 0.1143 0.1697 -0.0295 0.145 Uiso 1 1 calc R
H72B H 0.2097 0.1503 -0.0493 0.145 Uiso 1 1 calc R
H72C H 0.2439 0.2136 0.0099 0.145 Uiso 1 1 calc R
C81 C -0.157(3) 0.2407(16) 0.2918(16) 0.144(12) Uani 1 1 d .
H81A H -0.0724 0.2324 0.3432 0.217 Uiso 1 1 calc R
H81B H -0.2083 0.1977 0.2741 0.217 Uiso 1 1 calc R
H81C H -0.2016 0.2779 0.2977 0.217 Uiso 1 1 calc R
C92 C -0.3438(16) 0.0812(14) 0.0136(13) 0.143(12) Uani 1 1 d .
H92A H -0.3162 0.0930 -0.0185 0.214 Uiso 1 1 calc R
H92B H -0.3609 0.1242 0.0305 0.214 Uiso 1 1 calc R
H92C H -0.4224 0.0529 -0.0183 0.214 Uiso 1 1 calc R
C51 C -0.108(2) 0.1871(15) -0.0050(10) 0.131(11) Uani 1 1 d .
H51A H -0.1443 0.1496 0.0070 0.197 Uiso 1 1 calc R
H51B H -0.0507 0.1670 -0.0148 0.197 Uiso 1 1 calc R
H51C H -0.1780 0.2126 -0.0524 0.197 Uiso 1 1 calc R
C21 C 0.1291(19) 0.0946(11) 0.4390(10) 0.082(5) Uani 1 1 d .
H21A H 0.1158 0.1452 0.4302 0.123 Uiso 1 1 calc R
H21B H 0.2215 0.0843 0.4726 0.123 Uiso 1 1 calc R
H21C H 0.0939 0.0782 0.4655 0.123 Uiso 1 1 calc R
C82 C -0.268(3) 0.2757(14) 0.1502(16) 0.143(12) Uani 1 1 d .
H82A H -0.2544 0.2908 0.1122 0.215 Uiso 1 1 calc R
H82B H -0.3146 0.3123 0.1555 0.215 Uiso 1 1 calc R
H82C H -0.3194 0.2326 0.1309 0.215 Uiso 1 1 calc R
C10 C 0.5637(15) 0.1234(12) 0.3481(13) 0.092(7) Uani 1 1 d .
H10 H 0.5842 0.1739 0.3488 0.110 Uiso 1 1 calc R
C30 C 0.1481(13) 0.0148(6) 0.1674(7) 0.047(3) Uani 1 1 d .
H30 H 0.0839 0.0257 0.1093 0.057 Uiso 1 1 calc R
C32 C 0.098(2) -0.0441(8) 0.1899(10) 0.091(7) Uani 1 1 d .
H32A H 0.0188 -0.0289 0.1808 0.137 Uiso 1 1 calc R
H32B H 0.1630 -0.0560 0.2463 0.137 Uiso 1 1 calc R
H32C H 0.0793 -0.0854 0.1570 0.137 Uiso 1 1 calc R
C31 C 0.265(2) -0.0149(13) 0.1842(14) 0.112(8) Uani 1 1 d .
H31A H 0.3044 0.0195 0.1713 0.168 Uiso 1 1 calc R
H31B H 0.2423 -0.0570 0.1517 0.168 Uiso 1 1 calc R
H31C H 0.3256 -0.0273 0.2408 0.168 Uiso 1 1 calc R
C61 C 0.489(4) 0.3688(18) 0.2881(17) 0.21(2) Uani 1 1 d .
H61A H 0.4588 0.3712 0.3200 0.318 Uiso 1 1 calc R
H61B H 0.5012 0.4162 0.2764 0.318 Uiso 1 1 calc R
H61C H 0.5709 0.3434 0.3178 0.318 Uiso 1 1 calc R
C12 C 0.606(3) 0.099(5) 0.323(2) 0.55(8) Uani 1 1 d .
H12A H 0.5720 0.1209 0.2725 0.825 Uiso 1 1 calc R
H12B H 0.5837 0.0489 0.3148 0.825 Uiso 1 1 calc R
H12C H 0.6996 0.1040 0.3606 0.825 Uiso 1 1 calc R
C11 C 0.650(3) 0.105(4) 0.426(2) 0.36(5) Uani 1 1 d .
H11A H 0.6044 0.0923 0.4467 0.541 Uiso 1 1 calc R
H11B H 0.7069 0.1453 0.4561 0.541 Uiso 1 1 calc R
H11C H 0.7017 0.0658 0.4308 0.541 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'
N N 0.0061 0.0033 '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
N1 Cd1 O10 90.1(5) .
N1 Cd1 O2 103.5(4) .
O10 Cd1 O2 107.7(4) .
N1 Cd1 O1 108.5(4) .
O10 Cd1 O1 102.0(4) .
O2 Cd1 O1 135.8(3) .
N1 Cd1 O3 170.4(4) .
O10 Cd1 O3 99.4(3) .
O2 Cd1 O3 72.3(2) .
O1 Cd1 O3 71.2(2) .
N1 Cd1 O4 106.2(4) .
O10 Cd1 O4 163.7(3) .
O2 Cd1 O4 70.8(3) .
O1 Cd1 O4 71.5(3) .
O3 Cd1 O4 64.4(2) .
N1 Cd1 Zr1 128.8(4) .
O10 Cd1 Zr1 126.8(3) .
O2 Cd1 Zr1 37.93(18) .
O1 Cd1 Zr1 97.89(18) .
O3 Cd1 Zr1 43.18(15) .
O4 Cd1 Zr1 42.73(16) .
N1 Cd1 Zr2 131.1(4) .
O10 Cd1 Zr2 124.5(3) .
O2 Cd1 Zr2 97.53(19) .
O1 Cd1 Zr2 38.28(18) .
O3 Cd1 Zr2 43.19(15) .
O4 Cd1 Zr2 41.99(16) .
Zr1 Cd1 Zr2 59.62(3) .
O8 Zr1 O9 98.9(4) .
O8 Zr1 O2 101.6(4) .
O9 Zr1 O2 101.6(4) .
O8 Zr1 O5 100.3(3) .
O9 Zr1 O5 102.1(3) .
O2 Zr1 O5 144.6(3) .
O8 Zr1 O4 96.0(3) .
O9 Zr1 O4 164.8(3) .
O2 Zr1 O4 78.5(3) .
O5 Zr1 O4 71.9(3) .
O8 Zr1 O3 164.3(3) .
O9 Zr1 O3 96.3(3) .
O2 Zr1 O3 79.1(3) .
O5 Zr1 O3 72.5(3) .
O4 Zr1 O3 68.6(2) .
O8 Zr1 Zr2 122.5(3) .
O9 Zr1 Zr2 124.8(3) .
O2 Zr1 Zr2 103.6(2) .
O5 Zr1 Zr2 41.02(19) .
O4 Zr1 Zr2 42.11(17) .
O3 Zr1 Zr2 43.43(16) .
O8 Zr1 Cd1 125.4(3) .
O9 Zr1 Cd1 124.2(3) .
O2 Zr1 Cd1 43.5(2) .
O5 Zr1 Cd1 101.21(19) .
O4 Zr1 Cd1 46.50(17) .
O3 Zr1 Cd1 45.71(15) .
Zr2 Zr1 Cd1 60.20(3) .
O7 Zr2 O6 98.9(4) .
O7 Zr2 O1 101.8(4) .
O6 Zr2 O1 101.9(3) .
O7 Zr2 O5 98.8(3) .
O6 Zr2 O5 102.8(3) .
O1 Zr2 O5 144.8(3) .
O7 Zr2 O4 163.1(3) .
O6 Zr2 O4 97.2(3) .
O1 Zr2 O4 80.0(3) .
O5 Zr2 O4 72.3(3) .
O7 Zr2 O3 94.6(3) .
O6 Zr2 O3 166.2(3) .
O1 Zr2 O3 77.8(3) .
O5 Zr2 O3 72.3(2) .
O4 Zr2 O3 69.1(2) .
O7 Zr2 Zr1 121.6(3) .
O6 Zr2 Zr1 125.0(3) .
O1 Zr2 Zr1 104.0(2) .
O5 Zr2 Zr1 40.82(19) .
O4 Zr2 Zr1 42.82(17) .
O3 Zr2 Zr1 43.41(16) .
O7 Zr2 Cd1 124.8(3) .
O6 Zr2 Cd1 125.5(3) .
O1 Zr2 Cd1 43.8(2) .
O5 Zr2 Cd1 100.99(19) .
O4 Zr2 Cd1 46.48(17) .
O3 Zr2 Cd1 45.70(15) .
Zr1 Zr2 Cd1 60.18(3) .
C40 O4 Zr2 130.9(6) .
C40 O4 Zr1 121.4(6) .
Zr2 O4 Zr1 95.1(2) .
C40 O4 Cd1 117.1(6) .
Zr2 O4 Cd1 91.5(2) .
Zr1 O4 Cd1 90.8(2) .
C80 O8 Zr1 174.5(10) .
C30 O3 Zr1 123.8(7) .
C30 O3 Zr2 125.3(7) .
Zr1 O3 Zr2 93.2(2) .
C30 O3 Cd1 122.7(6) .
Zr1 O3 Cd1 91.1(2) .
Zr2 O3 Cd1 91.1(2) .
C50 O5 Zr1 127.0(11) .
C50 O5 Zr2 134.9(11) .
Zr1 O5 Zr2 98.2(3) .
C60 O6 Zr2 166.1(9) .
C90 O9 Zr1 168.9(10) .
C20 O2 Zr1 129.5(8) .
C20 O2 Cd1 131.7(8) .
Zr1 O2 Cd1 98.6(3) .
C10 O1 Zr2 133.8(10) .
C10 O1 Cd1 128.0(10) .
Zr2 O1 Cd1 97.9(3) .
C1 O10 Cd1 124.8(10) .
C1 N1 Cd1 138.1(12) 3_656
C70 O7 Zr2 178.3(9) .
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 .
C41 C40 O4 111.9(10) .
C41 C40 C42 110.7(10) .
O4 C40 C42 107.6(8) .
C41 C40 H40 108.8 .
O4 C40 H40 108.8 .
C42 C40 H40 108.8 .
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 .
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 .
N1 C1 O10 173.2(15) 3_656
O7 C70 C72 110.0(13) .
O7 C70 C71 105.0(12) .
C72 C70 C71 111.3(14) .
O7 C70 H70 110.1 .
C72 C70 H70 110.1 .
C71 C70 H70 110.1 .
O2 C20 C22 109.0(14) .
O2 C20 C21 108.5(11) .
C22 C20 C21 113.1(15) .
O2 C20 H20 108.7 .
C22 C20 H20 108.7 .
C21 C20 H20 108.7 .
O9 C90 C91 109.8(13) .
O9 C90 C92 108.4(14) .
C91 C90 C92 110.1(16) .
O9 C90 H90 109.5 .
C91 C90 H90 109.5 .
C92 C90 H90 109.5 .
C61 C60 O6 117.7(19) .
C61 C60 C62 116(2) .
O6 C60 C62 111.5(14) .
C61 C60 H60 102.9 .
O6 C60 H60 102.9 .
C62 C60 H60 102.9 .
O8 C80 C82 113.2(17) .
O8 C80 C81 110.4(15) .
C82 C80 C81 111.0(19) .
O8 C80 H80 107.3 .
C82 C80 H80 107.3 .
C81 C80 H80 107.3 .
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 .
C52 C50 O5 111.7(16) .
C52 C50 C51 116.5(19) .
O5 C50 C51 111.3(18) .
C52 C50 H50 105.4 .
O5 C50 H50 105.4 .
C51 C50 H50 105.4 .
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 .
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 .
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 .
C70 C72 H72A 109.5 .
C70 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C70 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 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 .
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 .
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 .
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 .
C12 C10 C11 101(3) .
C12 C10 O1 125(3) .
C11 C10 O1 120(2) .
C12 C10 H10 102.2 .
C11 C10 H10 102.2 .
O1 C10 H10 102.2 .
C31 C30 O3 110.9(13) .
C31 C30 C32 103.4(15) .
O3 C30 C32 112.2(11) .
C31 C30 H30 110.0 .
O3 C30 H30 110.0 .
C32 C30 H30 110.0 .
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 .
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 .
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 .
C10 C12 C11 45(2) .
C10 C12 H12A 109.5 .
C11 C12 H12A 149.2 .
C10 C12 H12B 109.5 .
C11 C12 H12B 97.3 .
H12A C12 H12B 109.5 .
C10 C12 H12C 109.5 .
C11 C12 H12C 73.9 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C10 C11 C12 34.3(17) .
C10 C11 H11A 109.5 .
C12 C11 H11A 132.3 .
C10 C11 H11B 109.5 .
C12 C11 H11B 112.4 .
H11A C11 H11B 109.5 .
C10 C11 H11C 109.5 .
C12 C11 H11C 76.8 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.194(11) .
Cd1 O10 2.305(10) .
Cd1 O2 2.308(8) .
Cd1 O1 2.321(8) .
Cd1 O3 2.376(6) .
Cd1 O4 2.407(7) .
Cd1 Zr1 3.3183(12) .
Cd1 Zr2 3.3189(12) .
Zr1 O8 1.912(8) .
Zr1 O9 1.925(8) .
Zr1 O2 2.063(8) .
Zr1 O5 2.179(7) .
Zr1 O4 2.252(7) .
Zr1 O3 2.271(6) .
Zr1 Zr2 3.2997(14) .
Zr2 O7 1.913(8) .
Zr2 O6 1.927(8) .
Zr2 O1 2.075(7) .
Zr2 O5 2.188(7) .
Zr2 O4 2.221(7) .
Zr2 O3 2.272(6) .
O4 C40 1.461(11) .
O8 C80 1.387(16) .
O3 C30 1.438(12) .
O5 C50 1.434(16) .
O6 C60 1.420(17) .
O9 C90 1.411(15) .
O2 C20 1.440(14) .
O1 C10 1.365(16) .
O10 C1 1.203(14) .
N1 C1 1.191(15) 3_656
O7 C70 1.425(15) .
C52 C50 1.42(3) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C40 C41 1.453(18) .
C40 C42 1.559(17) .
C40 H40 0.9800 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C1 N1 1.191(15) 3_656
C70 C72 1.48(2) .
C70 C71 1.56(2) .
C70 H70 0.9800 .
C20 C22 1.50(2) .
C20 C21 1.53(2) .
C20 H20 0.9800 .
C90 C91 1.45(3) .
C90 C92 1.53(2) .
C90 H90 0.9800 .
C60 C61 1.31(3) .
C60 C62 1.45(3) .
C60 H60 0.9800 .
C80 C82 1.48(3) .
C80 C81 1.49(3) .
C80 H80 0.9800 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C50 C51 1.46(3) .
C50 H50 0.9800 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 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 .
C10 C12 1.06(4) .
C10 C11 1.33(3) .
C10 H10 0.9800 .
C30 C31 1.43(3) .
C30 C32 1.50(2) .
C30 H30 0.9800 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C12 C11 1.85(5) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 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_4
N1 Cd1 Zr1 O8 9.8(6) .
O10 Cd1 Zr1 O8 136.9(5) .
O2 Cd1 Zr1 O8 66.8(5) .
O1 Cd1 Zr1 O8 -111.6(4) .
O3 Cd1 Zr1 O8 -163.0(4) .
O4 Cd1 Zr1 O8 -60.1(4) .
Zr2 Cd1 Zr1 O8 -110.6(3) .
N1 Cd1 Zr1 O9 -125.6(6) .
O10 Cd1 Zr1 O9 1.5(5) .
O2 Cd1 Zr1 O9 -68.6(5) .
O1 Cd1 Zr1 O9 112.9(4) .
O3 Cd1 Zr1 O9 61.5(4) .
O4 Cd1 Zr1 O9 164.5(4) .
Zr2 Cd1 Zr1 O9 113.9(4) .
N1 Cd1 Zr1 O2 -57.0(6) .
O10 Cd1 Zr1 O2 70.1(5) .
O1 Cd1 Zr1 O2 -178.5(4) .
O3 Cd1 Zr1 O2 130.1(4) .
O4 Cd1 Zr1 O2 -126.9(4) .
Zr2 Cd1 Zr1 O2 -177.5(3) .
N1 Cd1 Zr1 O5 121.3(5) .
O10 Cd1 Zr1 O5 -111.6(5) .
O2 Cd1 Zr1 O5 178.3(4) .
O1 Cd1 Zr1 O5 -0.2(3) .
O3 Cd1 Zr1 O5 -51.6(3) .
O4 Cd1 Zr1 O5 51.4(3) .
Zr2 Cd1 Zr1 O5 0.8(2) .
N1 Cd1 Zr1 O4 69.9(5) .
O10 Cd1 Zr1 O4 -163.0(5) .
O2 Cd1 Zr1 O4 126.9(4) .
O1 Cd1 Zr1 O4 -51.6(3) .
O3 Cd1 Zr1 O4 -103.0(3) .
Zr2 Cd1 Zr1 O4 -50.6(2) .
N1 Cd1 Zr1 O3 172.8(5) .
O10 Cd1 Zr1 O3 -60.1(5) .
O2 Cd1 Zr1 O3 -130.1(4) .
O1 Cd1 Zr1 O3 51.4(3) .
O4 Cd1 Zr1 O3 103.0(3) .
Zr2 Cd1 Zr1 O3 52.4(2) .
N1 Cd1 Zr1 Zr2 120.5(5) .
O10 Cd1 Zr1 Zr2 -112.4(4) .
O2 Cd1 Zr1 Zr2 177.5(3) .
O1 Cd1 Zr1 Zr2 -1.0(2) .
O3 Cd1 Zr1 Zr2 -52.4(2) .
O4 Cd1 Zr1 Zr2 50.6(2) .
O8 Zr1 Zr2 O7 -129.9(5) .
O9 Zr1 Zr2 O7 1.8(4) .
O2 Zr1 Zr2 O7 116.6(4) .
O5 Zr1 Zr2 O7 -64.0(4) .
O4 Zr1 Zr2 O7 171.5(4) .
O3 Zr1 Zr2 O7 59.2(4) .
Cd1 Zr1 Zr2 O7 114.8(3) .
O8 Zr1 Zr2 O6 0.7(5) .
O9 Zr1 Zr2 O6 132.4(4) .
O2 Zr1 Zr2 O6 -112.8(4) .
O5 Zr1 Zr2 O6 66.6(4) .
O4 Zr1 Zr2 O6 -57.9(4) .
O3 Zr1 Zr2 O6 -170.2(4) .
Cd1 Zr1 Zr2 O6 -114.6(3) .
O8 Zr1 Zr2 O1 116.4(4) .
O9 Zr1 Zr2 O1 -111.9(4) .
O2 Zr1 Zr2 O1 2.9(3) .
O5 Zr1 Zr2 O1 -177.7(4) .
O4 Zr1 Zr2 O1 57.8(3) .
O3 Zr1 Zr2 O1 -54.4(3) .
Cd1 Zr1 Zr2 O1 1.1(2) .
O8 Zr1 Zr2 O5 -65.9(4) .
O9 Zr1 Zr2 O5 65.8(4) .
O2 Zr1 Zr2 O5 -179.4(4) .
O4 Zr1 Zr2 O5 -124.5(4) .
O3 Zr1 Zr2 O5 123.2(4) .
Cd1 Zr1 Zr2 O5 178.8(3) .
O8 Zr1 Zr2 O4 58.6(4) .
O9 Zr1 Zr2 O4 -169.7(4) .
O2 Zr1 Zr2 O4 -54.9(3) .
O5 Zr1 Zr2 O4 124.5(4) .
O3 Zr1 Zr2 O4 -112.2(3) .
Cd1 Zr1 Zr2 O4 -56.7(3) .
O8 Zr1 Zr2 O3 170.9(4) .
O9 Zr1 Zr2 O3 -57.4(4) .
O2 Zr1 Zr2 O3 57.3(3) .
O5 Zr1 Zr2 O3 -123.2(4) .
O4 Zr1 Zr2 O3 112.2(3) .
Cd1 Zr1 Zr2 O3 55.6(2) .
O8 Zr1 Zr2 Cd1 115.3(3) .
O9 Zr1 Zr2 Cd1 -113.0(3) .
O2 Zr1 Zr2 Cd1 1.8(2) .
O5 Zr1 Zr2 Cd1 -178.8(3) .
O4 Zr1 Zr2 Cd1 56.7(3) .
O3 Zr1 Zr2 Cd1 -55.6(2) .
N1 Cd1 Zr2 O7 133.4(6) .
O10 Cd1 Zr2 O7 6.4(5) .
O2 Cd1 Zr2 O7 -111.2(4) .
O1 Cd1 Zr2 O7 68.7(5) .
O3 Cd1 Zr2 O7 -57.3(4) .
O4 Cd1 Zr2 O7 -161.3(4) .
Zr1 Cd1 Zr2 O7 -109.7(4) .
N1 Cd1 Zr2 O6 -3.2(6) .
O10 Cd1 Zr2 O6 -130.2(5) .
O2 Cd1 Zr2 O6 112.2(4) .
O1 Cd1 Zr2 O6 -67.8(5) .
O3 Cd1 Zr2 O6 166.1(4) .
O4 Cd1 Zr2 O6 62.2(4) .
Zr1 Cd1 Zr2 O6 113.7(3) .
N1 Cd1 Zr2 O1 64.7(6) .
O10 Cd1 Zr2 O1 -62.3(5) .
O2 Cd1 Zr2 O1 -180.0(4) .
O3 Cd1 Zr2 O1 -126.0(4) .
O4 Cd1 Zr2 O1 130.0(4) .
Zr1 Cd1 Zr2 O1 -178.4(3) .
N1 Cd1 Zr2 O5 -117.7(6) .
O10 Cd1 Zr2 O5 115.3(5) .
O2 Cd1 Zr2 O5 -2.3(3) .
O1 Cd1 Zr2 O5 177.6(4) .
O3 Cd1 Zr2 O5 51.6(3) .
O4 Cd1 Zr2 O5 -52.4(3) .
Zr1 Cd1 Zr2 O5 -0.8(2) .
N1 Cd1 Zr2 O4 -65.3(6) .
O10 Cd1 Zr2 O4 167.7(5) .
O2 Cd1 Zr2 O4 50.0(3) .
O1 Cd1 Zr2 O4 -130.0(4) .
O3 Cd1 Zr2 O4 103.9(3) .
Zr1 Cd1 Zr2 O4 51.6(2) .
N1 Cd1 Zr2 O3 -169.3(6) .
O10 Cd1 Zr2 O3 63.7(5) .
O2 Cd1 Zr2 O3 -53.9(3) .
O1 Cd1 Zr2 O3 126.0(4) .
O4 Cd1 Zr2 O3 -103.9(3) .
Zr1 Cd1 Zr2 O3 -52.4(2) .
N1 Cd1 Zr2 Zr1 -116.9(5) .
O10 Cd1 Zr2 Zr1 116.1(4) .
O2 Cd1 Zr2 Zr1 -1.6(2) .
O1 Cd1 Zr2 Zr1 178.4(3) .
O3 Cd1 Zr2 Zr1 52.4(2) .
O4 Cd1 Zr2 Zr1 -51.6(2) .
O7 Zr2 O4 C40 -166.0(12) .
O6 Zr2 O4 C40 -4.7(9) .
O1 Zr2 O4 C40 96.2(8) .
O5 Zr2 O4 C40 -105.9(8) .
O3 Zr2 O4 C40 176.8(9) .
Zr1 Zr2 O4 C40 -140.3(9) .
Cd1 Zr2 O4 C40 128.8(9) .
O7 Zr2 O4 Zr1 -25.7(12) .
O6 Zr2 O4 Zr1 135.6(3) .
O1 Zr2 O4 Zr1 -123.5(3) .
O5 Zr2 O4 Zr1 34.4(2) .
O3 Zr2 O4 Zr1 -42.9(2) .
Cd1 Zr2 O4 Zr1 -90.9(3) .
O7 Zr2 O4 Cd1 65.2(12) .
O6 Zr2 O4 Cd1 -133.5(3) .
O1 Zr2 O4 Cd1 -32.6(3) .
O5 Zr2 O4 Cd1 125.3(3) .
O3 Zr2 O4 Cd1 48.0(2) .
Zr1 Zr2 O4 Cd1 90.9(3) .
O8 Zr1 O4 C40 12.0(7) .
O9 Zr1 O4 C40 179.7(12) .
O2 Zr1 O4 C40 -88.7(7) .
O5 Zr1 O4 C40 110.9(7) .
O3 Zr1 O4 C40 -171.3(7) .
Zr2 Zr1 O4 C40 145.6(8) .
Cd1 Zr1 O4 C40 -122.8(7) .
O8 Zr1 O4 Zr2 -133.6(3) .
O9 Zr1 O4 Zr2 34.1(13) .
O2 Zr1 O4 Zr2 125.7(3) .
O5 Zr1 O4 Zr2 -34.7(3) .
O3 Zr1 O4 Zr2 43.1(2) .
Cd1 Zr1 O4 Zr2 91.6(2) .
O8 Zr1 O4 Cd1 134.8(3) .
O9 Zr1 O4 Cd1 -57.5(13) .
O2 Zr1 O4 Cd1 34.1(3) .
O5 Zr1 O4 Cd1 -126.3(3) .
O3 Zr1 O4 Cd1 -48.5(2) .
Zr2 Zr1 O4 Cd1 -91.6(2) .
N1 Cd1 O4 C40 -4.0(8) .
O10 Cd1 O4 C40 -177.4(14) .
O2 Cd1 O4 C40 95.0(7) .
O1 Cd1 O4 C40 -108.6(7) .
O3 Cd1 O4 C40 174.0(7) .
Zr1 Cd1 O4 C40 126.3(7) .
Zr2 Cd1 O4 C40 -138.6(7) .
N1 Cd1 O4 Zr2 134.5(4) .
O10 Cd1 O4 Zr2 -38.8(15) .
O2 Cd1 O4 Zr2 -126.5(3) .
O1 Cd1 O4 Zr2 30.0(2) .
O3 Cd1 O4 Zr2 -47.4(2) .
Zr1 Cd1 O4 Zr2 -95.1(2) .
N1 Cd1 O4 Zr1 -130.4(4) .
O10 Cd1 O4 Zr1 56.3(14) .
O2 Cd1 O4 Zr1 -31.4(2) .
O1 Cd1 O4 Zr1 125.1(3) .
O3 Cd1 O4 Zr1 47.7(2) .
Zr2 Cd1 O4 Zr1 95.1(2) .
O9 Zr1 O8 C80 -16(11) .
O2 Zr1 O8 C80 -120(11) .
O5 Zr1 O8 C80 88(11) .
O4 Zr1 O8 C80 160(11) .
O3 Zr1 O8 C80 149(11) .
Zr2 Zr1 O8 C80 125(11) .
Cd1 Zr1 O8 C80 -160(11) .
O8 Zr1 O3 C30 -166.9(13) .
O9 Zr1 O3 C30 -1.4(8) .
O2 Zr1 O3 C30 99.2(8) .
O5 Zr1 O3 C30 -102.1(8) .
O4 Zr1 O3 C30 -179.0(8) .
Zr2 Zr1 O3 C30 -137.2(8) .
Cd1 Zr1 O3 C30 131.6(8) .
O8 Zr1 O3 Zr2 -29.7(13) .
O9 Zr1 O3 Zr2 135.8(3) .
O2 Zr1 O3 Zr2 -123.6(3) .
O5 Zr1 O3 Zr2 35.1(2) .
O4 Zr1 O3 Zr2 -41.8(2) .
Cd1 Zr1 O3 Zr2 -91.2(2) .
O8 Zr1 O3 Cd1 61.5(13) .
O9 Zr1 O3 Cd1 -133.0(3) .
O2 Zr1 O3 Cd1 -32.4(3) .
O5 Zr1 O3 Cd1 126.3(3) .
O4 Zr1 O3 Cd1 49.4(2) .
Zr2 Zr1 O3 Cd1 91.2(2) .
O7 Zr2 O3 C30 3.5(8) .
O6 Zr2 O3 C30 172.3(13) .
O1 Zr2 O3 C30 -97.6(8) .
O5 Zr2 O3 C30 101.2(8) .
O4 Zr2 O3 C30 178.5(8) .
Zr1 Zr2 O3 C30 136.2(8) .
Cd1 Zr2 O3 C30 -132.6(8) .
O7 Zr2 O3 Zr1 -132.7(3) .
O6 Zr2 O3 Zr1 36.0(14) .
O1 Zr2 O3 Zr1 126.1(3) .
O5 Zr2 O3 Zr1 -35.0(2) .
O4 Zr2 O3 Zr1 42.3(2) .
Cd1 Zr2 O3 Zr1 91.2(2) .
O7 Zr2 O3 Cd1 136.1(3) .
O6 Zr2 O3 Cd1 -55.1(14) .
O1 Zr2 O3 Cd1 35.0(3) .
O5 Zr2 O3 Cd1 -126.2(3) .
O4 Zr2 O3 Cd1 -48.9(2) .
Zr1 Zr2 O3 Cd1 -91.2(2) .
N1 Cd1 O3 C30 -168(2) .
O10 Cd1 O3 C30 2.9(9) .
O2 Cd1 O3 C30 -102.8(8) .
O1 Cd1 O3 C30 102.5(8) .
O4 Cd1 O3 C30 -179.5(9) .
Zr1 Cd1 O3 C30 -132.4(9) .
Zr2 Cd1 O3 C30 134.4(9) .
N1 Cd1 O3 Zr1 -36(3) .
O10 Cd1 O3 Zr1 135.3(4) .
O2 Cd1 O3 Zr1 29.6(2) .
O1 Cd1 O3 Zr1 -125.1(3) .
O4 Cd1 O3 Zr1 -47.1(2) .
Zr2 Cd1 O3 Zr1 -93.2(2) .
N1 Cd1 O3 Zr2 57(3) .
O10 Cd1 O3 Zr2 -131.5(4) .
O2 Cd1 O3 Zr2 122.7(3) .
O1 Cd1 O3 Zr2 -32.0(3) .
O4 Cd1 O3 Zr2 46.0(2) .
Zr1 Cd1 O3 Zr2 93.2(2) .
O8 Zr1 O5 C50 -51.9(13) .
O9 Zr1 O5 C50 49.6(13) .
O2 Zr1 O5 C50 -179.4(12) .
O4 Zr1 O5 C50 -144.9(13) .
O3 Zr1 O5 C50 142.5(13) .
Zr2 Zr1 O5 C50 179.6(14) .
Cd1 Zr1 O5 C50 178.5(12) .
O8 Zr1 O5 Zr2 128.5(3) .
O9 Zr1 O5 Zr2 -130.0(3) .
O2 Zr1 O5 Zr2 1.0(6) .
O4 Zr1 O5 Zr2 35.5(3) .
O3 Zr1 O5 Zr2 -37.1(2) .
Cd1 Zr1 O5 Zr2 -1.1(3) .
O7 Zr2 O5 C50 -50.3(15) .
O6 Zr2 O5 C50 50.9(15) .
O1 Zr2 O5 C50 -175.6(14) .
O4 Zr2 O5 C50 144.5(15) .
O3 Zr2 O5 C50 -142.4(15) .
Zr1 Zr2 O5 C50 -179.5(15) .
Cd1 Zr2 O5 C50 -178.5(14) .
O7 Zr2 O5 Zr1 129.2(3) .
O6 Zr2 O5 Zr1 -129.6(3) .
O1 Zr2 O5 Zr1 3.9(6) .
O4 Zr2 O5 Zr1 -36.0(3) .
O3 Zr2 O5 Zr1 37.1(2) .
Cd1 Zr2 O5 Zr1 1.1(3) .
O7 Zr2 O6 C60 -8(5) .
O1 Zr2 O6 C60 97(5) .
O5 Zr2 O6 C60 -109(5) .
O4 Zr2 O6 C60 178(5) .
O3 Zr2 O6 C60 -176(4) .
Zr1 Zr2 O6 C60 -147(5) .
Cd1 Zr2 O6 C60 138(5) .
O8 Zr1 O9 C90 -53(5) .
O2 Zr1 O9 C90 51(4) .
O5 Zr1 O9 C90 -156(4) .
O4 Zr1 O9 C90 139(4) .
O3 Zr1 O9 C90 131(4) .
Zr2 Zr1 O9 C90 167(4) .
Cd1 Zr1 O9 C90 92(4) .
O8 Zr1 O2 C20 44.8(11) .
O9 Zr1 O2 C20 -56.9(11) .
O5 Zr1 O2 C20 172.0(9) .
O4 Zr1 O2 C20 138.6(11) .
O3 Zr1 O2 C20 -151.2(11) .
Zr2 Zr1 O2 C20 172.7(10) .
Cd1 Zr1 O2 C20 174.9(12) .
O8 Zr1 O2 Cd1 -130.1(3) .
O9 Zr1 O2 Cd1 128.2(3) .
O5 Zr1 O2 Cd1 -2.9(7) .
O4 Zr1 O2 Cd1 -36.3(3) .
O3 Zr1 O2 Cd1 33.9(3) .
Zr2 Zr1 O2 Cd1 -2.2(3) .
N1 Cd1 O2 C20 -37.0(12) .
O10 Cd1 O2 C20 57.5(11) .
O1 Cd1 O2 C20 -172.6(10) .
O3 Cd1 O2 C20 151.9(11) .
O4 Cd1 O2 C20 -139.7(11) .
Zr1 Cd1 O2 C20 -174.8(12) .
Zr2 Cd1 O2 C20 -172.6(10) .
N1 Cd1 O2 Zr1 137.8(4) .
O10 Cd1 O2 Zr1 -127.8(4) .
O1 Cd1 O2 Zr1 2.2(6) .
O3 Cd1 O2 Zr1 -33.3(3) .
O4 Cd1 O2 Zr1 35.1(3) .
Zr2 Cd1 O2 Zr1 2.2(3) .
O7 Zr2 O1 C10 58.4(17) .
O6 Zr2 O1 C10 -43.5(17) .
O5 Zr2 O1 C10 -177.1(16) .
O4 Zr2 O1 C10 -138.8(17) .
O3 Zr2 O1 C10 150.6(17) .
Zr1 Zr2 O1 C10 -174.5(17) .
Cd1 Zr2 O1 C10 -173.1(18) .
O7 Zr2 O1 Cd1 -128.6(4) .
O6 Zr2 O1 Cd1 129.6(3) .
O5 Zr2 O1 Cd1 -4.0(7) .
O4 Zr2 O1 Cd1 34.3(3) .
O3 Zr2 O1 Cd1 -36.3(3) .
Zr1 Zr2 O1 Cd1 -1.4(3) .
N1 Cd1 O1 C10 39.5(16) .
O10 Cd1 O1 C10 -54.6(16) .
O2 Cd1 O1 C10 173.7(15) .
O3 Cd1 O1 C10 -150.6(16) .
O4 Cd1 O1 C10 141.0(16) .
Zr1 Cd1 O1 C10 175.0(15) .
Zr2 Cd1 O1 C10 173.7(17) .
N1 Cd1 O1 Zr2 -134.1(5) .
O10 Cd1 O1 Zr2 131.7(4) .
O2 Cd1 O1 Zr2 0.0(6) .
O3 Cd1 O1 Zr2 35.8(3) .
O4 Cd1 O1 Zr2 -32.7(3) .
Zr1 Cd1 O1 Zr2 1.4(3) .
N1 Cd1 O10 C1 -5.7(14) .
O2 Cd1 O10 C1 -109.9(13) .
O1 Cd1 O10 C1 103.2(13) .
O3 Cd1 O10 C1 175.8(13) .
O4 Cd1 O10 C1 167.9(10) .
Zr1 Cd1 O10 C1 -147.3(12) .
Zr2 Cd1 O10 C1 137.3(12) .
O10 Cd1 N1 C1 5.4(18) 3_656
O2 Cd1 N1 C1 113.7(18) 3_656
O1 Cd1 N1 C1 -97.3(18) 3_656
O3 Cd1 N1 C1 176.6(16) 3_656
O4 Cd1 N1 C1 -172.7(17) 3_656
Zr1 Cd1 N1 C1 145.7(16) 3_656
Zr2 Cd1 N1 C1 -133.5(16) 3_656
O6 Zr2 O7 C70 -143(32) .
O1 Zr2 O7 C70 113(32) .
O5 Zr2 O7 C70 -38(32) .
O4 Zr2 O7 C70 18(33) .
O3 Zr2 O7 C70 34(32) .
Zr1 Zr2 O7 C70 -2(32) .
Cd1 Zr2 O7 C70 72(32) .
Zr2 O4 C40 C41 -62.9(12) .
Zr1 O4 C40 C41 165.3(8) .
Cd1 O4 C40 C41 56.0(11) .
Zr2 O4 C40 C42 59.0(12) .
Zr1 O4 C40 C42 -72.8(10) .
Cd1 O4 C40 C42 177.9(7) .
Cd1 O10 C1 N1 174(13) 3_656
Zr2 O7 C70 C72 89(32) .
Zr2 O7 C70 C71 -151(32) .
Zr1 O2 C20 C22 122.7(13) .
Cd1 O2 C20 C22 -64.0(17) .
Zr1 O2 C20 C21 -113.7(13) .
Cd1 O2 C20 C21 59.6(17) .
Zr1 O9 C90 C91 -9(5) .
Zr1 O9 C90 C92 112(5) .
Zr2 O6 C60 C61 -136(4) .
Zr2 O6 C60 C62 2(6) .
Zr1 O8 C80 C82 -22(12) .
Zr1 O8 C80 C81 103(11) .
Zr1 O5 C50 C52 147.1(15) .
Zr2 O5 C50 C52 -34(3) .
Zr1 O5 C50 C51 -81(2) .
Zr2 O5 C50 C51 99(2) .
Zr2 O1 C10 C12 -70(7) .
Cd1 O1 C10 C12 119(7) .
Zr2 O1 C10 C11 157(4) .
Cd1 O1 C10 C11 -14(5) .
Zr1 O3 C30 C31 -176.8(12) .
Zr2 O3 C30 C31 59.4(15) .
Cd1 O3 C30 C31 -59.6(16) .
Zr1 O3 C30 C32 -61.7(13) .
Zr2 O3 C30 C32 174.5(10) .
Cd1 O3 C30 C32 55.6(14) .
O1 C10 C12 C11 -140(6) .
O1 C10 C11 C12 143(6) .
