#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321848.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_4321848
loop_
_publ_author_name
'William J. Evans'
'Mohammad A. Ansari'
'Joseph W. Ziller'
_publ_section_title
;
 Synthesis of Zirconium Aryloxide Complexes Containing Pendent Vinyl
 Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1160
_journal_page_last               1164
_journal_paper_doi               10.1021/ic981201v
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C38 H64 O10 Zr2'
_chemical_formula_weight         863.33
_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           SHELXTL
_cell_angle_alpha                93.85(2)
_cell_angle_beta                 101.17(2)
_cell_angle_gamma                99.694(15)
_cell_formula_units_Z            2
_cell_length_a                   10.132(2)
_cell_length_b                   13.484(3)
_cell_length_c                   16.408(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    163
_cell_measurement_theta_max      9.95
_cell_measurement_theta_min      6.17
_cell_volume                     2156.2(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        CARESS
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      163
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6012
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    none
_exptl_crystal_description       Prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_obs          0.0413
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+4.8423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_obs         0.0992
_reflns_number_observed          4605
_reflns_number_total             5626
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981201v_1.cif
_cod_data_source_block           maa29
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+4.8423P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+4.8423P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2156.1(7)
_cod_database_code               4321848
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zr1 Zr 0.52635(5) 1.08306(3) -0.07615(3) 0.0357(2) Uani 1 d . .
O1 O 0.3782(3) 1.1017(2) -0.1753(2) 0.0429(8) Uani 1 d . .
O2 O 0.4576(3) 0.9303(2) -0.1726(2) 0.0382(8) Uani 1 d . .
O3 O 0.6772(3) 1.1085(3) -0.1319(2) 0.0502(9) Uani 1 d . .
O4 O 0.5447(4) 1.2126(2) -0.0146(2) 0.0499(9) Uani 1 d . .
O5 O 0.6260(3) 0.9935(2) 0.0105(2) 0.0376(7) Uani 1 d . .
C1 C 0.3289(5) 1.0367(3) -0.2438(3) 0.0380(11) Uani 1 d . .
C2 C 0.2387(5) 1.0556(4) -0.3121(3) 0.0446(12) Uani 1 d . .
H2A H 0.2090(5) 1.1188(4) -0.3126(3) 0.053 Uiso 1 calc R .
C3 C 0.1904(6) 0.9840(4) -0.3804(3) 0.0553(14) Uani 1 d . .
H3A H 0.1271(6) 0.9986(4) -0.4268(3) 0.066 Uiso 1 calc R .
C4 C 0.2322(6) 0.8914(4) -0.3826(3) 0.0536(14) Uani 1 d . .
C5 C 0.3253(5) 0.8718(4) -0.3139(3) 0.0452(12) Uani 1 d . .
H5A H 0.3576(5) 0.8096(4) -0.3143(3) 0.054 Uiso 1 calc R .
C6 C 0.3699(5) 0.9424(3) -0.2460(3) 0.0360(11) Uani 1 d . .
C7 C 0.5112(5) 0.8380(4) -0.1707(3) 0.0479(13) Uani 1 d . .
H7A H 0.5714(5) 0.8377(4) -0.1162(3) 0.072 Uiso 1 calc R .
H7B H 0.5633(5) 0.8334(4) -0.2148(3) 0.072 Uiso 1 calc R .
H7C H 0.4353(5) 0.7801(4) -0.1797(3) 0.072 Uiso 1 calc R .
C8 C 0.1737(8) 0.8090(4) -0.4559(4) 0.079(2) Uani 1 d . .
H8A H 0.2403(8) 0.7632(4) -0.4571(4) 0.094 Uiso 1 calc R .
H8B H 0.0889(8) 0.7686(4) -0.4452(4) 0.094 Uiso 1 calc R .
C9 C 0.1431(7) 0.8437(5) -0.5357(4) 0.072(2) Uani 1 d . .
H9A H 0.2141(7) 0.8881(5) -0.5524(4) 0.087 Uiso 1 calc R .
C10 C 0.0251(6) 0.8196(5) -0.5886(4) 0.074(2) Uani 1 d . .
H10A H -0.0486(6) 0.7754(5) -0.5745(4) 0.088 Uiso 1 calc R .
H10B H 0.0133(6) 0.8464(5) -0.6411(4) 0.088 Uiso 1 calc R .
C11 C 0.7606(7) 1.1289(5) -0.1898(4) 0.072(2) Uani 1 d . .
H11A H 0.8432(7) 1.1787(5) -0.1597(4) 0.086 Uiso 1 calc R .
C12 C 0.8088(13) 1.0428(7) -0.2168(6) 0.162(5) Uani 1 d . .
H12A H 0.8529(13) 1.0132(7) -0.1681(6) 0.242 Uiso 1 calc R .
H12B H 0.8752(13) 1.0624(7) -0.2517(6) 0.242 Uiso 1 calc R .
H12C H 0.7317(13) 0.9929(7) -0.2493(6) 0.242 Uiso 1 calc R .
C13 C 0.6934(9) 1.1786(8) -0.2570(5) 0.140(4) Uani 1 d . .
H13A H 0.6629(9) 1.2375(8) -0.2336(5) 0.210 Uiso 1 calc R .
H13B H 0.6141(9) 1.1314(8) -0.2902(5) 0.210 Uiso 1 calc R .
H13C H 0.7577(9) 1.2008(8) -0.2926(5) 0.210 Uiso 1 calc R .
C14 C 0.5739(10) 1.3188(5) -0.0078(6) 0.117(3) Uani 1 d . .
H14 H 0.5119(10) 1.3223(5) 0.0325(6) 0.141 Uiso 1 calc R 1
C15 C 0.4852(12) 1.3615(6) -0.0678(6) 0.149(4) Uani 1 d . .
H15A H 0.5111(12) 1.4354(6) -0.0595(6) 0.224 Uiso 1 calc R .
H15B H 0.3906(12) 1.3413(6) -0.0612(6) 0.224 Uiso 1 calc R .
H15C H 0.4927(12) 1.3373(6) -0.1241(6) 0.224 Uiso 1 calc R .
C16 C 0.6755(14) 1.3670(10) 0.0470(8) 0.103(4) Uiso 0.65 d P 1
H16A H 0.7189(14) 1.3190(10) 0.0803(8) 0.155 Uiso 0.65 calc PR 1
H16B H 0.6435(14) 1.4140(10) 0.0837(8) 0.155 Uiso 0.65 calc PR 1
H16C H 0.7420(14) 1.4051(10) 0.0192(8) 0.155 Uiso 0.65 calc PR 1
C16B C 0.7304(27) 1.3469(20) -0.0014(18) 0.117(8) Uiso 0.35 d P 2
H16D H 0.7778(27) 1.3118(20) 0.0425(18) 0.175 Uiso 0.35 calc PR 2
H16E H 0.7602(27) 1.4202(20) 0.0123(18) 0.175 Uiso 0.35 calc PR 2
H16F H 0.7524(27) 1.3266(20) -0.0549(18) 0.175 Uiso 0.35 calc PR 2
C17 C 0.7739(5) 0.9969(4) 0.0258(4) 0.063(2) Uani 1 d . .
H17A H 0.8001(5) 1.0167(4) -0.0273(4) 0.076 Uiso 1 calc R .
C18 C 0.8461(6) 1.0825(5) 0.0889(4) 0.082(2) Uani 1 d . .
H18A H 0.8106(6) 1.1438(5) 0.0747(4) 0.124 Uiso 1 calc R .
H18B H 0.9444(6) 1.0935(5) 0.0894(4) 0.124 Uiso 1 calc R .
H18C H 0.8310(6) 1.0668(5) 0.1442(4) 0.124 Uiso 1 calc R .
C19 C 0.8094(7) 0.8963(6) 0.0335(5) 0.096(2) Uani 1 d . .
H19A H 0.7528(7) 0.8488(6) -0.0129(5) 0.144 Uiso 1 calc R .
H19B H 0.7929(7) 0.8731(6) 0.0866(5) 0.144 Uiso 1 calc R .
H19C H 0.9063(7) 0.9000(6) 0.0318(5) 0.144 Uiso 1 calc R .
Zr2 Zr 0.46196(4) 0.41176(3) -0.59009(3) 0.03471(15) Uani 1 d . .
O6 O 0.6142(3) 0.3731(2) -0.6461(2) 0.0411(8) Uani 1 d . .
O7 O 0.5712(3) 0.5561(2) -0.6496(2) 0.0449(8) Uani 1 d . .
O8 O 0.3224(3) 0.3985(2) -0.6906(2) 0.0444(8) Uani 1 d . .
O9 O 0.4113(3) 0.2870(2) -0.5457(2) 0.0482(9) Uani 1 d . .
O10 O 0.6206(3) 0.4824(2) -0.4795(2) 0.0349(7) Uani 1 d . .
C20 C 0.6937(5) 0.4350(4) -0.6847(3) 0.0409(12) Uani 1 d . .
C21 C 0.7964(5) 0.4059(4) -0.7206(3) 0.0554(14) Uani 1 d . .
H21A H 0.8138(5) 0.3390(4) -0.7184(3) 0.066 Uiso 1 calc R .
C22 C 0.8736(6) 0.4756(5) -0.7600(4) 0.067(2) Uani 1 d . .
H22A H 0.9437(6) 0.4549(5) -0.7843(4) 0.080 Uiso 1 calc R .
C23 C 0.8524(6) 0.5724(5) -0.7650(4) 0.062(2) Uani 1 d . .
C24 C 0.7503(5) 0.6030(4) -0.7289(3) 0.0501(13) Uani 1 d . .
H24A H 0.7336(5) 0.6701(4) -0.7312(3) 0.060 Uiso 1 calc R .
C25 C 0.6742(5) 0.5344(4) -0.6898(3) 0.0416(12) Uani 1 d . .
C26 C 0.5264(7) 0.6503(4) -0.6629(4) 0.072(2) Uani 1 d . .
H26A H 0.4544(7) 0.6570(4) -0.6318(4) 0.108 Uiso 1 calc R .
H26B H 0.4902(7) 0.6518(4) -0.7226(4) 0.108 Uiso 1 calc R .
H26C H 0.6039(7) 0.7063(4) -0.6435(4) 0.108 Uiso 1 calc R .
C27 C 0.9371(8) 0.6495(6) -0.8074(5) 0.099(3) Uani 1 d . .
H27A H 0.9388(8) 0.7180(6) -0.7809(5) 0.119 Uiso 1 calc R 1
H27B H 1.0325(8) 0.6376(6) -0.7968(5) 0.119 Uiso 1 calc R 1
C28 C 0.8900(20) 0.6477(13) -0.8948(12) 0.096(5) Uiso 0.50 d P 1
H28A H 0.8056(20) 0.6631(13) -0.9225(12) 0.115 Uiso 0.50 calc PR 1
C29 C 1.0147(20) 0.6125(14) -0.9405(13) 0.115(6) Uiso 0.50 d P 1
H29A H 1.0958(20) 0.5988(14) -0.9068(13) 0.138 Uiso 0.50 calc PR 1
H29B H 1.0032(20) 0.6067(14) -0.9996(13) 0.138 Uiso 0.50 calc PR 1
C28B C 0.9516(19) 0.6139(14) -0.8891(11) 0.092(5) Uiso 0.50 d P 2
H28B H 0.9841(19) 0.5518(14) -0.8891(11) 0.111 Uiso 0.50 calc PR 2
C29B C 0.9344(20) 0.6406(15) -0.9523(12) 0.108(5) Uiso 0.50 d P 2
H29C H 0.9018(20) 0.7020(15) -0.9605(12) 0.129 Uiso 0.50 calc PR 2
H29D H 0.9522(20) 0.6020(15) -0.9982(12) 0.129 Uiso 0.50 calc PR 2
C30 C 0.2461(5) 0.3949(4) -0.7724(3) 0.0516(13) Uani 1 d . .
H30A H 0.1955(5) 0.4526(4) -0.7754(3) 0.062 Uiso 1 calc R .
C31 C 0.1434(7) 0.2971(5) -0.7945(4) 0.080(2) Uani 1 d . .
H31A H 0.0827(7) 0.2918(5) -0.7546(4) 0.120 Uiso 1 calc R .
H31B H 0.1918(7) 0.2399(5) -0.7923(4) 0.120 Uiso 1 calc R .
H31C H 0.0891(7) 0.2962(5) -0.8510(4) 0.120 Uiso 1 calc R .
C32 C 0.3415(7) 0.4061(5) -0.8324(4) 0.079(2) Uani 1 d . .
H32A H 0.4070(7) 0.4700(5) -0.8167(4) 0.118 Uiso 1 calc R .
H32B H 0.2885(7) 0.4059(5) -0.8891(4) 0.118 Uiso 1 calc R .
H32C H 0.3913(7) 0.3496(5) -0.8305(4) 0.118 Uiso 1 calc R .
C33 C 0.3435(7) 0.1910(5) -0.5334(6) 0.095(3) Uani 1 d . .
H33A H 0.3058(7) 0.2040(5) -0.4825(6) 0.115 Uiso 1 calc R .
C34 C 0.4448(7) 0.1244(4) -0.5067(5) 0.084(2) Uani 1 d . .
H34A H 0.5203(7) 0.1622(4) -0.4633(5) 0.126 Uiso 1 calc R .
H34B H 0.4808(7) 0.1024(4) -0.5548(5) 0.126 Uiso 1 calc R .
H34C H 0.3997(7) 0.0651(4) -0.4846(5) 0.126 Uiso 1 calc R .
C35 C 0.2253(7) 0.1501(5) -0.5964(5) 0.096(3) Uani 1 d . .
H35A H 0.1684(7) 0.2016(5) -0.6074(5) 0.144 Uiso 1 calc R .
H35B H 0.1727(7) 0.0916(5) -0.5773(5) 0.144 Uiso 1 calc R .
H35C H 0.2536(7) 0.1289(5) -0.6477(5) 0.144 Uiso 1 calc R .
C36 C 0.7640(5) 0.4730(4) -0.4694(3) 0.0419(12) Uani 1 d . .
H36A H 0.7730(5) 0.4343(4) -0.5216(3) 0.050 Uiso 1 calc R .
C37 C 0.8534(5) 0.5752(4) -0.4632(3) 0.0519(14) Uani 1 d . .
H37A H 0.8203(5) 0.6104(4) -0.5112(3) 0.078 Uiso 1 calc R .
H37B H 0.9478(5) 0.5670(4) -0.4628(3) 0.078 Uiso 1 calc R .
H37C H 0.8504(5) 0.6148(4) -0.4115(3) 0.078 Uiso 1 calc R .
C38 C 0.8049(6) 0.4128(4) -0.3995(3) 0.0568(14) Uani 1 d . .
H38A H 0.7423(6) 0.3474(4) -0.4078(3) 0.085 Uiso 1 calc R .
H38B H 0.8011(6) 0.4495(4) -0.3467(3) 0.085 Uiso 1 calc R .
H38C H 0.8985(6) 0.4017(4) -0.3980(3) 0.085 Uiso 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'
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
_geom_angle_publ_flag
O4 Zr1 O3 100.7(2) . . ?
O4 Zr1 O1 97.63(13) . . ?
O3 Zr1 O1 96.27(14) . . ?
O4 Zr1 O5 105.21(13) . . ?
O3 Zr1 O5 93.71(13) . . ?
O1 Zr1 O5 152.87(12) . . ?
O4 Zr1 O5 94.21(13) . 2_675 ?
O3 Zr1 O5 161.56(13) . 2_675 ?
O1 Zr1 O5 92.46(12) . 2_675 ?
O5 Zr1 O5 71.72(13) . 2_675 ?
O4 Zr1 O2 166.96(13) . . ?
O3 Zr1 O2 83.82(13) . . ?
O1 Zr1 O2 69.59(11) . . ?
O5 Zr1 O2 86.56(11) . . ?
O5 Zr1 O2 84.06(11) 2_675 . ?
O4 Zr1 Zr1 101.85(10) . 2_675 ?
O3 Zr1 Zr1 129.29(10) . 2_675 ?
O1 Zr1 Zr1 124.59(10) . 2_675 ?
O5 Zr1 Zr1 36.48(8) . 2_675 ?
O5 Zr1 Zr1 35.24(8) 2_675 2_675 ?
O2 Zr1 Zr1 84.19(7) . 2_675 ?
C1 O1 Zr1 125.7(3) . . ?
C6 O2 C7 116.6(3) . . ?
C6 O2 Zr1 113.0(2) . . ?
C7 O2 Zr1 129.5(3) . . ?
C11 O3 Zr1 165.4(4) . . ?
C14 O4 Zr1 151.3(5) . . ?
C17 O5 Zr1 122.2(3) . . ?
C17 O5 Zr1 129.2(3) . 2_675 ?
Zr1 O5 Zr1 108.28(13) . 2_675 ?
O1 C1 C2 124.1(4) . . ?
O1 C1 C6 118.3(4) . . ?
C2 C1 C6 117.5(4) . . ?
C1 C2 C3 120.9(4) . . ?
C2 C3 C4 121.4(5) . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 C8 122.0(5) . . ?
C5 C4 C8 119.7(5) . . ?
C6 C5 C4 119.8(4) . . ?
C5 C6 O2 125.3(4) . . ?
C5 C6 C1 122.2(4) . . ?
O2 C6 C1 112.6(4) . . ?
C9 C8 C4 115.8(5) . . ?
C10 C9 C8 125.5(7) . . ?
O3 C11 C12 112.4(6) . . ?
O3 C11 C13 110.6(5) . . ?
C12 C11 C13 114.0(7) . . ?
C16 C14 O4 119.8(10) . . ?
C16 C14 C15 126.4(9) . . ?
O4 C14 C15 113.7(7) . . ?
O4 C14 C16B 105.2(12) . . ?
C15 C14 C16B 119.0(13) . . ?
O5 C17 C19 112.4(5) . . ?
O5 C17 C18 110.3(5) . . ?
C19 C17 C18 119.8(6) . . ?
O9 Zr2 O8 101.48(14) . . ?
O9 Zr2 O6 98.46(13) . . ?
O8 Zr2 O6 96.88(13) . . ?
O9 Zr2 O10 103.61(13) . 2_664 ?
O8 Zr2 O10 95.88(12) . 2_664 ?
O6 Zr2 O10 151.69(12) . 2_664 ?
O9 Zr2 O10 96.18(13) . . ?
O8 Zr2 O10 160.28(12) . . ?
O6 Zr2 O10 89.05(12) . . ?
O10 Zr2 O10 71.27(12) 2_664 . ?
O9 Zr2 O7 167.43(12) . . ?
O8 Zr2 O7 84.08(13) . . ?
O6 Zr2 O7 69.51(11) . . ?
O10 Zr2 O7 86.85(11) 2_664 . ?
O10 Zr2 O7 80.41(11) . . ?
O9 Zr2 Zr2 102.11(11) . 2_664 ?
O8 Zr2 Zr2 130.57(10) . 2_664 ?
O6 Zr2 Zr2 121.50(9) . 2_664 ?
O10 Zr2 Zr2 36.30(8) 2_664 2_664 ?
O10 Zr2 Zr2 34.97(7) . 2_664 ?
O7 Zr2 Zr2 82.11(8) . 2_664 ?
C20 O6 Zr2 125.5(3) . . ?
C25 O7 C26 116.9(4) . . ?
C25 O7 Zr2 113.3(3) . . ?
C26 O7 Zr2 128.4(3) . . ?
C30 O8 Zr2 167.0(3) . . ?
C33 O9 Zr2 163.5(4) . . ?
C36 O10 Zr2 126.8(3) . 2_664 ?
C36 O10 Zr2 123.1(3) . . ?
Zr2 O10 Zr2 108.73(12) 2_664 . ?
O6 C20 C21 123.5(5) . . ?
O6 C20 C25 119.3(4) . . ?
C21 C20 C25 117.2(5) . . ?
C20 C21 C22 119.5(6) . . ?
C23 C22 C21 122.5(5) . . ?
C22 C23 C24 118.7(5) . . ?
C22 C23 C27 122.9(6) . . ?
C24 C23 C27 118.4(6) . . ?
C25 C24 C23 118.8(5) . . ?
C24 C25 C20 123.2(5) . . ?
C24 C25 O7 124.5(5) . . ?
C20 C25 O7 112.3(4) . . ?
C28 C27 C23 115.2(9) . . ?
C28B C27 C23 114.7(8) . . ?
C27 C28 C29 106.5(16) . . ?
C29B C28B C27 136.2(23) . . ?
O8 C30 C32 109.6(4) . . ?
O8 C30 C31 110.1(5) . . ?
C32 C30 C31 111.2(5) . . ?
O9 C33 C35 114.5(6) . . ?
O9 C33 C34 110.4(5) . . ?
C35 C33 C34 118.3(6) . . ?
O10 C36 C38 111.3(4) . . ?
O10 C36 C37 110.6(4) . . ?
C38 C36 C37 114.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O4 1.920(3) . ?
Zr1 O3 1.923(3) . ?
Zr1 O1 2.049(3) . ?
Zr1 O5 2.141(3) . ?
Zr1 O5 2.206(3) 2_675 ?
Zr1 O2 2.426(3) . ?
Zr1 Zr1 3.5233(11) 2_675 ?
O1 C1 1.335(5) . ?
O2 C6 1.388(5) . ?
O2 C7 1.439(5) . ?
O3 C11 1.400(6) . ?
O4 C14 1.404(7) . ?
O5 C17 1.463(6) . ?
O5 Zr1 2.206(3) 2_675 ?
C1 C2 1.370(6) . ?
C1 C6 1.404(6) . ?
C2 C3 1.382(7) . ?
C3 C4 1.385(7) . ?
C4 C5 1.394(7) . ?
C4 C8 1.534(7) . ?
C5 C6 1.368(6) . ?
C8 C9 1.416(8) . ?
C9 C10 1.311(8) . ?
C11 C12 1.410(10) . ?
C11 C13 1.446(9) . ?
C14 C16 1.276(14) . ?
C14 C15 1.420(11) . ?
C14 C16B 1.55(3) . ?
C17 C19 1.467(9) . ?
C17 C18 1.484(8) . ?
Zr2 O9 1.908(3) . ?
Zr2 O8 1.930(3) . ?
Zr2 O6 2.063(3) . ?
Zr2 O10 2.144(3) 2_664 ?
Zr2 O10 2.215(3) . ?
Zr2 O7 2.432(3) . ?
Zr2 Zr2 3.5430(12) 2_664 ?
O6 C20 1.337(6) . ?
O7 C25 1.399(6) . ?
O7 C26 1.435(6) . ?
O8 C30 1.406(6) . ?
O9 C33 1.407(7) . ?
O10 C36 1.457(5) . ?
O10 Zr2 2.144(3) 2_664 ?
C20 C21 1.388(7) . ?
C20 C25 1.392(7) . ?
C21 C22 1.394(8) . ?
C22 C23 1.364(9) . ?
C23 C24 1.392(8) . ?
C23 C27 1.526(8) . ?
C24 C25 1.376(7) . ?
C27 C28 1.42(2) . ?
C27 C28B 1.44(2) . ?
C28 C29 1.70(3) . ?
C28B C29B 1.11(2) . ?
C30 C32 1.505(8) . ?
C30 C31 1.510(8) . ?
C33 C35 1.424(9) . ?
C33 C34 1.496(8) . ?
C36 C38 1.483(7) . ?
C36 C37 1.501(7) . ?
