#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343056.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_4343056
loop_
_publ_author_name
'Daigle, Maxime'
'Bi, Wenhua'
'Légaré, Marc-André'
'Morin, Jean-François'
'Fontaine, Frédéric-Georges'
_publ_section_title
;
 Synthesis of Carboxylate Cp*Zr(IV) Species: Toward the Formation of Novel
 Metallocavitands.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5547
_journal_page_last               5555
_journal_paper_doi               10.1021/acs.inorgchem.5b00634
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C48 H50 O10 Zr2, C4 H10 O'
_chemical_formula_sum            'C52 H60 O11 Zr2'
_chemical_formula_weight         1043.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.212(4)
_cell_angle_beta                 90.816(6)
_cell_angle_gamma                97.995(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2375(12)
_cell_length_b                   11.8312(13)
_cell_length_c                   19.967(2)
_cell_measurement_reflns_used    26584
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.12
_cell_measurement_theta_min      2.22
_cell_volume                     2390.6(5)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_radiation_source         'Incoatec I\muS Microsource '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62900
_diffrn_reflns_theta_full        71.26
_diffrn_reflns_theta_max         71.26
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    4.071
_exptl_absorpt_correction_T_max  0.6390
_exptl_absorpt_correction_T_min  0.4431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.038
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1005P)²+2.3542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                8410
_reflns_number_total             8972
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b00634_si_002.cif
_cod_data_source_block           fred46(3@100K)
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343054--4343060.cif.
;
_cod_original_cell_volume        2390.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.69645(3) 0.85075(2) 0.338398(12) 0.03090(11) Uani 1 1 d . A .
Zr2 Zr 0.63239(2) 0.618572(18) 0.223645(11) 0.02071(10) Uani 1 1 d . . .
O1 O 0.5404(2) 0.89267(18) 0.26853(12) 0.0307(5) Uani 1 1 d . A .
O2 O 0.4973(2) 0.73969(17) 0.19560(11) 0.0274(4) Uani 1 1 d . A .
O3 O 0.8125(3) 0.71987(19) 0.37334(12) 0.0426(6) Uani 1 1 d . A .
O4 O 0.7696(2) 0.56824(18) 0.29885(11) 0.0302(5) Uani 1 1 d . A .
O5 O 0.5661(3) 0.68610(18) 0.32125(12) 0.0374(6) Uani 1 1 d . A .
O6 O 0.7539(2) 0.77776(16) 0.24519(10) 0.0235(4) Uani 1 1 d . A .
O7 O 0.8158(2) 0.57774(17) 0.16699(11) 0.0275(4) Uani 1 1 d . A .
O8 O 0.6734(2) 0.66536(17) 0.11599(10) 0.0266(4) Uani 1 1 d . A .
O9 O 0.9140(3) 0.93142(19) 0.34384(13) 0.0442(7) Uani 1 1 d . A .
O10 O 0.7726(2) 1.01663(17) 0.29040(10) 0.0283(4) Uani 1 1 d . A .
C1 C 0.4830(3) 0.8805(3) 0.41173(15) 0.0279(10) Uani 0.50 1 d PGU A 1
C2 C 0.5691(3) 0.8244(2) 0.45050(15) 0.0278(9) Uani 0.50 1 d PGU A 1
C3 C 0.6858(3) 0.9022(3) 0.46532(14) 0.0296(10) Uani 0.50 1 d PGU A 1
C4 C 0.6719(3) 1.0064(2) 0.43571(15) 0.0293(10) Uani 0.50 1 d PGU A 1
C5 C 0.5465(3) 0.9929(3) 0.40259(15) 0.0290(11) Uani 0.50 1 d PGU A 1
C6 C 0.3478(3) 0.8294(4) 0.3849(2) 0.0368(11) Uani 0.50 1 d PGU A 1
H6A H 0.2805 0.8649 0.4096 0.055 Uiso 0.50 1 calc PR A 1
H6B H 0.3345 0.7469 0.3906 0.055 Uiso 0.50 1 calc PR A 1
H6C H 0.3405 0.8433 0.3372 0.055 Uiso 0.50 1 calc PR A 1
C7 C 0.5414(4) 0.7033(3) 0.4721(2) 0.0377(11) Uani 0.50 1 d PGU A 1
H7A H 0.6210 0.6665 0.4672 0.057 Uiso 0.50 1 calc PR A 1
H7B H 0.4698 0.6606 0.4441 0.057 Uiso 0.50 1 calc PR A 1
H7C H 0.5155 0.7043 0.5192 0.057 Uiso 0.50 1 calc PR A 1
C8 C 0.8040(3) 0.8784(3) 0.5055(2) 0.0376(11) Uani 0.50 1 d PGU A 1
H8A H 0.8061 0.9193 0.5497 0.056 Uiso 0.50 1 calc PR A 1
H8B H 0.8849 0.9045 0.4818 0.056 Uiso 0.50 1 calc PR A 1
H8C H 0.7978 0.7961 0.5111 0.056 Uiso 0.50 1 calc PR A 1
C9 C 0.7726(4) 1.1127(3) 0.4389(2) 0.0356(11) Uani 0.50 1 d PGU A 1
H9A H 0.7429 1.1710 0.4696 0.053 Uiso 0.50 1 calc PR A 1
H9B H 0.7828 1.1419 0.3940 0.053 Uiso 0.50 1 calc PR A 1
H9C H 0.8575 1.0942 0.4551 0.053 Uiso 0.50 1 calc PR A 1
C10 C 0.4906(4) 1.0824(3) 0.3644(2) 0.0362(14) Uani 0.50 1 d PGU A 1
H10A H 0.4356 1.0453 0.3267 0.054 Uiso 0.50 1 calc PR A 1
H10B H 0.5630 1.1355 0.3474 0.054 Uiso 0.50 1 calc PR A 1
H10C H 0.4370 1.1247 0.3943 0.054 Uiso 0.50 1 calc PR A 1
C1B C 0.7325(3) 1.0022(2) 0.43861(15) 0.0279(10) Uani 0.50 1 d PGU A 2
C2B C 0.7501(3) 0.8968(3) 0.46579(15) 0.0278(9) Uani 0.50 1 d PGU A 2
C3B C 0.6287(3) 0.8225(2) 0.45820(14) 0.0296(10) Uani 0.50 1 d PGU A 2
C4B C 0.5361(3) 0.8819(3) 0.42634(15) 0.0293(10) Uani 0.50 1 d PGU A 2
C5B C 0.6002(3) 0.9929(2) 0.41423(15) 0.0290(11) Uani 0.50 1 d PGU A 2
C6B C 0.8362(4) 1.1058(3) 0.4361(2) 0.0368(11) Uani 0.50 1 d PGU A 2
H6B1 H 0.8161 1.1508 0.3985 0.055 Uiso 0.50 1 calc PR A 2
H6B2 H 0.9229 1.0811 0.4300 0.055 Uiso 0.50 1 calc PR A 2
H6B3 H 0.8368 1.1527 0.4782 0.055 Uiso 0.50 1 calc PR A 2
C7B C 0.8758(3) 0.8687(3) 0.4972(2) 0.0377(11) Uani 0.50 1 d PGU A 2
H7B1 H 0.8980 0.9181 0.5380 0.057 Uiso 0.50 1 calc PR A 2
H7B2 H 0.9476 0.8813 0.4654 0.057 Uiso 0.50 1 calc PR A 2
H7B3 H 0.8633 0.7885 0.5087 0.057 Uiso 0.50 1 calc PR A 2
C8B C 0.6027(4) 0.7015(3) 0.4802(2) 0.0376(11) Uani 0.50 1 d PGU A 2
H8B1 H 0.5074 0.6781 0.4829 0.056 Uiso 0.50 1 calc PR A 2
H8B2 H 0.6445 0.6977 0.5243 0.056 Uiso 0.50 1 calc PR A 2
H8B3 H 0.6393 0.6502 0.4475 0.056 Uiso 0.50 1 calc PR A 2
C9B C 0.3943(3) 0.8352(3) 0.4085(2) 0.0356(11) Uani 0.50 1 d PGU A 2
H9B1 H 0.3816 0.7518 0.4104 0.053 Uiso 0.50 1 calc PR A 2
H9B2 H 0.3732 0.8554 0.3630 0.053 Uiso 0.50 1 calc PR A 2
H9B3 H 0.3361 0.8680 0.4404 0.053 Uiso 0.50 1 calc PR A 2
C10B C 0.5386(4) 1.0850(3) 0.3812(2) 0.0362(14) Uani 0.50 1 d PGU A 2
H10D H 0.5229 1.1443 0.4153 0.054 Uiso 0.50 1 calc PR A 2
H10E H 0.4546 1.0516 0.3595 0.054 Uiso 0.50 1 calc PR A 2
H10F H 0.5983 1.1190 0.3476 0.054 Uiso 0.50 1 calc PR A 2
C11 C 0.4098(3) 0.4985(3) 0.23673(17) 0.0312(6) Uani 1 1 d . A .
C12 C 0.4300(3) 0.4961(2) 0.16671(17) 0.0302(6) Uani 1 1 d . A .
C13 C 0.5367(3) 0.4350(2) 0.15258(16) 0.0274(6) Uani 1 1 d . A .
C14 C 0.5824(3) 0.3984(2) 0.21454(15) 0.0263(6) Uani 1 1 d . A .
C15 C 0.5044(3) 0.4374(2) 0.26638(16) 0.0296(6) Uani 1 1 d . A .
C16 C 0.3005(4) 0.5483(3) 0.2723(2) 0.0446(9) Uani 1 1 d . . .
H16A H 0.2967 0.6256 0.2578 0.067 Uiso 1 1 calc R A .
H16B H 0.3173 0.5517 0.3209 0.067 Uiso 1 1 calc R . .
H16C H 0.2162 0.5001 0.2614 0.067 Uiso 1 1 calc R . .
C17 C 0.3474(4) 0.5428(3) 0.1153(2) 0.0404(8) Uani 1 1 d . . .
H17A H 0.2874 0.4800 0.0926 0.061 Uiso 1 1 calc R A .
H17B H 0.4048 0.5814 0.0822 0.061 Uiso 1 1 calc R . .
H17C H 0.2958 0.5975 0.1373 0.061 Uiso 1 1 calc R . .
C18 C 0.5852(4) 0.4044(3) 0.08546(17) 0.0356(7) Uani 1 1 d . . .
H18A H 0.5367 0.3310 0.0683 0.053 Uiso 1 1 calc R A .
H18B H 0.6795 0.3982 0.0888 0.053 Uiso 1 1 calc R . .
H18C H 0.5716 0.4638 0.0548 0.053 Uiso 1 1 calc R . .
C19 C 0.6916(3) 0.3273(3) 0.22109(18) 0.0329(7) Uani 1 1 d . . .
H19A H 0.6997 0.3075 0.2678 0.049 Uiso 1 1 calc R A .
H19B H 0.7747 0.3707 0.2076 0.049 Uiso 1 1 calc R . .
H19C H 0.6718 0.2572 0.1921 0.049 Uiso 1 1 calc R . .
C20 C 0.5131(4) 0.4136(3) 0.33950(17) 0.0409(8) Uani 1 1 d . . .
H20A H 0.4408 0.3542 0.3499 0.061 Uiso 1 1 calc R A .
H20B H 0.5065 0.4836 0.3671 0.061 Uiso 1 1 calc R . .
H20C H 0.5977 0.3873 0.3491 0.061 Uiso 1 1 calc R . .
C21 C 0.5000(3) 0.8446(2) 0.21273(17) 0.0276(6) Uani 1 1 d . . .
C22 C 0.4504(3) 0.9173(3) 0.16190(18) 0.0322(7) Uani 1 1 d . A .
C23 C 0.4525(3) 1.0346(3) 0.1763(2) 0.0419(8) Uani 1 1 d . . .
H23 H 0.4846 1.0683 0.2187 0.050 Uiso 1 1 calc R A .
C24 C 0.4079(4) 1.1015(3) 0.1286(2) 0.0500(10) Uani 1 1 d . A .
H24 H 0.4085 1.1810 0.1386 0.060 Uiso 1 1 calc R . .
C25 C 0.3624(4) 1.0532(3) 0.0663(2) 0.0508(10) Uani 1 1 d . . .
H25 H 0.3312 1.0995 0.0339 0.061 Uiso 1 1 calc R A .
C26 C 0.3623(4) 0.9368(3) 0.0513(2) 0.0482(9) Uani 1 1 d . A .
H26 H 0.3324 0.9037 0.0084 0.058 Uiso 1 1 calc R . .
C27 C 0.4059(3) 0.8695(3) 0.09909(19) 0.0379(7) Uani 1 1 d . . .
H27 H 0.4054 0.7900 0.0889 0.045 Uiso 1 1 calc R A .
C28 C 0.8322(4) 0.6236(3) 0.34787(16) 0.0329(7) Uani 1 1 d . . .
C29 C 0.9405(4) 0.5695(3) 0.37874(16) 0.0355(7) Uani 1 1 d . A .
C30 C 1.0286(4) 0.6327(3) 0.42545(17) 0.0427(9) Uani 1 1 d . . .
H30 H 1.0200 0.7101 0.4376 0.051 Uiso 1 1 calc R A .
C31 C 1.1282(4) 0.5827(4) 0.45398(18) 0.0473(10) Uani 1 1 d . A .
H31 H 1.1878 0.6260 0.4857 0.057 Uiso 1 1 calc R . .
C32 C 1.1423(4) 0.4699(4) 0.43676(18) 0.0453(9) Uani 1 1 d . . .
H32 H 1.2110 0.4360 0.4567 0.054 Uiso 1 1 calc R A .
C33 C 1.0548(4) 0.4065(3) 0.39000(18) 0.0421(8) Uani 1 1 d . A .
H33 H 1.0638 0.3291 0.3781 0.051 Uiso 1 1 calc R . .
C34 C 0.9550(4) 0.4563(3) 0.36096(17) 0.0376(8) Uani 1 1 d . . .
H34 H 0.8960 0.4132 0.3288 0.045 Uiso 1 1 calc R A .
C35 C 0.7843(3) 0.6291(2) 0.11728(15) 0.0240(6) Uani 1 1 d . A .
C36 C 0.8768(3) 0.6529(2) 0.06071(16) 0.0300(6) Uani 1 1 d . . .
C37 C 1.0027(4) 0.6233(3) 0.06371(19) 0.0380(7) Uani 1 1 d . A .
H37 H 1.0300 0.5846 0.1007 0.046 Uiso 1 1 calc R . .
C38 C 1.0890(4) 0.6509(4) 0.0121(2) 0.0466(9) Uani 1 1 d . . .
H38 H 1.1758 0.6311 0.0140 0.056 Uiso 1 1 calc R A .
C39 C 1.0498(4) 0.7067(3) -0.0422(2) 0.0478(9) Uani 1 1 d . A .
H39 H 1.1096 0.7258 -0.0771 0.057 Uiso 1 1 calc R . .
C40 C 0.9235(4) 0.7348(3) -0.04545(18) 0.0425(8) Uani 1 1 d . . .
H40 H 0.8959 0.7723 -0.0829 0.051 Uiso 1 1 calc R A .
C41 C 0.8368(4) 0.7081(3) 0.00597(17) 0.0343(7) Uani 1 1 d . A .
H41 H 0.7499 0.7277 0.0038 0.041 Uiso 1 1 calc R . .
C42 C 0.8893(3) 1.0107(2) 0.30832(15) 0.0282(6) Uani 1 1 d . . .
C43 C 0.9986(3) 1.0972(3) 0.28558(18) 0.0337(7) Uani 1 1 d . A .
C44 C 0.9674(3) 1.1844(3) 0.24681(18) 0.0320(7) Uani 1 1 d . . .
H44 H 0.8778 1.1895 0.2361 0.038 Uiso 1 1 calc R A .
C45 C 1.0667(4) 1.2639(3) 0.2237(2) 0.0431(8) Uani 1 1 d . A .
H45 H 1.0454 1.3237 0.1976 0.052 Uiso 1 1 calc R . .
C46 C 1.1964(4) 1.2553(3) 0.2391(3) 0.0634(14) Uani 1 1 d . . .
H46 H 1.2648 1.3081 0.2223 0.076 Uiso 1 1 calc R A .
C47 C 1.2278(4) 1.1706(3) 0.2787(3) 0.0695(16) Uani 1 1 d . A .
H47 H 1.3175 1.1669 0.2898 0.083 Uiso 1 1 calc R . .
C48 C 1.1298(4) 1.0912(3) 0.3023(3) 0.0518(11) Uani 1 1 d . . .
H48 H 1.1518 1.0330 0.3296 0.062 Uiso 1 1 calc R A .
C49 C 0.7953(5) 0.9720(3) 0.11545(19) 0.0533(11) Uani 1 1 d . . .
H49A H 0.7409 0.8981 0.1046 0.080 Uiso 1 1 calc R . .
H49B H 0.7823 1.0246 0.0805 0.080 Uiso 1 1 calc R . .
H49C H 0.7694 1.0039 0.1588 0.080 Uiso 1 1 calc R . .
C50 C 0.9362(5) 0.9558(3) 0.1190(2) 0.0543(12) Uani 1 1 d . . .
H50A H 0.9627 0.9233 0.0754 0.065 Uiso 1 1 calc R . .
H50B H 0.9917 1.0305 0.1289 0.065 Uiso 1 1 calc R . .
O11 O 0.9552(2) 0.8801(2) 0.17073(15) 0.0410(6) Uani 1 1 d . . .
C51 C 1.0873(4) 0.8606(4) 0.1795(4) 0.0755(19) Uani 1 1 d . . .
H51A H 1.1442 0.9341 0.1908 0.091 Uiso 1 1 calc R . .
H51B H 1.1185 0.8270 0.1371 0.091 Uiso 1 1 calc R . .
C52 C 1.0973(4) 0.7825(4) 0.2334(4) 0.089(2) Uani 1 1 d . . .
H52A H 1.0647 0.8152 0.2751 0.134 Uiso 1 1 calc R . .
H52B H 1.1896 0.7716 0.2400 0.134 Uiso 1 1 calc R . .
H52C H 1.0441 0.7086 0.2211 0.134 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 0.0181 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'
O O 0.0492 0.0322 '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_publ_flag
O6 ZR1 O5 74.22(9) y
O6 ZR1 O3 78.95(8) y
O5 ZR1 O3 74.69(9) y
O6 ZR1 O1 78.50(8) y
O5 ZR1 O1 76.80(8) y
O3 ZR1 O1 147.46(8) y
O6 ZR1 O10 82.10(8) y
O5 ZR1 O10 143.45(8) y
O3 ZR1 O10 127.78(9) y
O1 ZR1 O10 71.40(8) y
O6 ZR1 O9 82.53(9) y
O5 ZR1 O9 142.86(9) y
O3 ZR1 O9 72.68(9) y
O1 ZR1 O9 126.67(8) y
O10 ZR1 O9 56.81(8) y
O6 ZR1 C4B 153.59(8) y
O5 ZR1 C4B 82.41(9) y
O3 ZR1 C4B 106.86(10) y
O1 ZR1 C4B 84.39(9) y
O10 ZR1 C4B 111.36(9) y
O9 ZR1 C4B 123.88(9) y
O6 ZR1 C5B 156.06(8) y
O5 ZR1 C5B 113.51(10) y
O3 ZR1 C5B 124.60(9) y
O1 ZR1 C5B 81.36(8) y
O10 ZR1 C5B 79.30(9) y
O9 ZR1 C5B 99.50(10) y
C4B ZR1 C5B 33.1 y
O6 ZR1 C3B 148.27(8) y
O5 ZR1 C3B 81.70(9) y
O3 ZR1 C3B 74.92(10) y
O1 ZR1 C3B 116.01(9) y
O10 ZR1 C3B 128.49(8) y
O9 ZR1 C3B 106.10(9) y
C4B ZR1 C3B 33.0 y
C5B ZR1 C3B 54.2 y
O6 ZR1 C3 161.12(8) y
O5 ZR1 C3 105.14(9) y
O3 ZR1 C3 82.70(9) y
O1 ZR1 C3 120.06(9) y
O10 ZR1 C3 106.11(9) y
O9 ZR1 C3 87.86(10) y
C4B ZR1 C3 39.04(6) y
C5B ZR1 C3 41.90(9) y
C3B ZR1 C3 23.47(10) y
O6 ZR1 C1B 151.78(9) y
O5 ZR1 C1B 133.40(9) y
O3 ZR1 C1B 100.93(9) y
O1 ZR1 C1B 110.01(9) y
O10 ZR1 C1B 75.81(8) y
O9 ZR1 C1B 70.78(10) y
C4B ZR1 C1B 53.88(5) y
C5B ZR1 C1B 32.2 y
C3B ZR1 C1B 53.3 y
C3 ZR1 C1B 30.30(11) y
O6 ZR1 C2B 147.49(8) y
O5 ZR1 C2B 111.13(9) y
O3 ZR1 C2B 72.22(9) y
O1 ZR1 C2B 133.90(9) y
O10 ZR1 C2B 103.86(9) y
O9 ZR1 C2B 74.92(10) y
C4B ZR1 C2B 53.8 y
C5B ZR1 C2B 53.3 y
C3B ZR1 C2B 32.1 y
C3 ZR1 C2B 14.83(7) y
C1B ZR1 C2B 31.7 y
O6 ZR2 O4 79.82(8) y
O6 ZR2 O2 79.05(8) y
O4 ZR2 O2 147.87(8) y
O6 ZR2 O5 74.20(9) y
O4 ZR2 O5 75.07(9) y
O2 ZR2 O5 76.05(8) y
O6 ZR2 O8 81.89(7) y
O4 ZR2 O8 128.46(8) y
O2 ZR2 O8 71.63(8) y
O5 ZR2 O8 142.78(8) y
O6 ZR2 O7 82.11(8) y
O4 ZR2 O7 73.23(8) y
O2 ZR2 O7 126.87(8) y
O5 ZR2 O7 143.15(9) y
O8 ZR2 O7 56.72(7) y
O6 ZR2 C11 147.28(9) y
O4 ZR2 C11 107.74(10) y
O2 ZR2 C11 78.98(9) y
O5 ZR2 C11 77.16(10) y
O8 ZR2 C11 113.40(9) y
O7 ZR2 C11 130.60(9) y
O6 ZR2 C15 148.71(9) y
O4 ZR2 C15 77.17(9) y
O2 ZR2 C15 110.96(9) y
O5 ZR2 C15 79.56(10) y
O8 ZR2 C15 129.24(9) y
O7 ZR2 C15 110.73(9) y
C11 ZR2 C15 32.61(10) y
O6 ZR2 C12 151.82(8) y
O4 ZR2 C12 128.10(9) y
O2 ZR2 C12 74.00(9) y
O5 ZR2 C12 106.52(10) y
O8 ZR2 C12 81.95(9) y
O7 ZR2 C12 107.64(9) y
C11 ZR2 C12 32.19(11) y
C15 ZR2 C12 53.38(10) y
O6 ZR2 C14 154.42(8) y
O4 ZR2 C14 77.27(8) y
O2 ZR2 C14 126.50(8) y
O5 ZR2 C14 110.18(9) y
O8 ZR2 C14 103.74(9) y
O7 ZR2 C14 80.54(9) y
C11 ZR2 C14 53.29(10) y
C15 ZR2 C14 31.96(10) y
C12 ZR2 C14 52.93(9) y
O6 ZR2 C13 156.52(9) y
O4 ZR2 C13 107.17(9) y
O2 ZR2 C13 101.83(9) y
O5 ZR2 C13 129.06(10) y
O8 ZR2 C13 76.29(9) y
O7 ZR2 C13 78.75(9) y
C11 ZR2 C13 53.17(11) y
C15 ZR2 C13 53.16(10) y
C12 ZR2 C13 31.82(10) y
C14 ZR2 C13 32.04(9) y
O6 ZR2 C35 78.98(8) y
O4 ZR2 C35 100.31(9) y
O2 ZR2 C35 99.08(8) y
O5 ZR2 C35 153.18(9) y
O8 ZR2 C35 28.61(8) y
O7 ZR2 C35 28.23(8) y
C11 ZR2 C35 128.41(10) y
C15 ZR2 C35 125.82(9) y
C12 ZR2 C35 97.10(10) y
C14 ZR2 C35 94.04(9) y
C13 ZR2 C35 77.72(9) y
C21 O1 ZR1 129.51(19) y
C21 O2 ZR2 130.02(19) y
C28 O3 ZR1 132.4(2) y
C28 O4 ZR2 131.7(2) y
ZR1 O5 ZR2 102.89(11) y
ZR2 O6 ZR1 108.68(9) y
C35 O7 ZR2 91.55(18) y
C35 O8 ZR2 92.06(17) y
C42 O9 ZR1 91.1(2) y
C42 O10 ZR1 92.03(17) y
C2 C1 C5 108.0 y
C2 C1 C6 126.0 y
C5 C1 C6 126.0 y
C2 C1 ZR1 71.36(10) y
C5 C1 ZR1 75.31(10) y
C6 C1 ZR1 119.18(9) y
C1 C2 C3 108.0 y
C1 C2 C7 126.0 y
C3 C2 C7 126.0 y
C1 C2 ZR1 77.71(10) y
C3 C2 ZR1 72.69(10) y
C7 C2 ZR1 115.74(10) y
C2 C3 C4 108.0 y
C2 C3 C8 126.0 y
C4 C3 C8 126.0 y
C2 C3 ZR1 75.62(10) y
C4 C3 ZR1 76.55(10) y
C8 C3 ZR1 114.15(10) y
C5 C4 C3 108.0 y
C5 C4 C9 126.0 y
C3 C4 C9 126.0 y
C5 C4 ZR1 77.47(10) y
C3 C4 ZR1 71.91(10) y
C9 C4 ZR1 116.67(10) y
C1 C5 C4 108.0 y
C1 C5 C10 126.0 y
C4 C5 C10 126.0 y
C1 C5 ZR1 74.27(10) y
C4 C5 ZR1 71.81(9) y
C10 C5 ZR1 119.75(9) y
C2B C1B C5B 108.0 y
C2B C1B C6B 126.0 y
C5B C1B C6B 126.0 y
C2B C1B ZR1 74.51(10) y
C5B C1B ZR1 70.62(9) y
C6B C1B ZR1 120.63(9) y
C1B C2B C3B 108.0 y
C1B C2B C7B 126.0 y
C3B C2B C7B 126.0 y
C1B C2B ZR1 73.81(10) y
C3B C2B ZR1 70.93(10) y
C7B C2B ZR1 121.01(9) y
C2B C3B C4B 108.0 y
C2B C3B C8B 126.0 y
C4B C3B C8B 126.0 y
C2B C3B ZR1 77.00(10) y
C4B C3B ZR1 71.21(10) y
C8B C3B ZR1 117.73(10) y
C5B C4B C3B 108.0 y
C5B C4B C9B 126.0 y
C3B C4B C9B 126.0 y
C5B C4B ZR1 75.14(10) y
C3B C4B ZR1 75.79(10) y
C9B C4B ZR1 115.27(9) y
C4B C5B C1B 108.0 y
C4B C5B C10B 126.0 y
C1B C5B C10B 126.0 y
C4B C5B ZR1 71.74(10) y
C1B C5B ZR1 77.16(9) y
C10B C5B ZR1 117.10(9) y
C1B C6B H6B1 109.5 ?
C1B C6B H6B2 109.5 ?
H6B1 C6B H6B2 109.5 ?
C1B C6B H6B3 109.5 ?
H6B1 C6B H6B3 109.5 ?
H6B2 C6B H6B3 109.5 ?
C2B C7B H7B1 109.5 ?
C2B C7B H7B2 109.5 ?
H7B1 C7B H7B2 109.5 ?
C2B C7B H7B3 109.5 ?
H7B1 C7B H7B3 109.5 ?
H7B2 C7B H7B3 109.5 ?
C3B C8B H8B1 109.5 ?
C3B C8B H8B2 109.5 ?
H8B1 C8B H8B2 109.5 ?
C3B C8B H8B3 109.5 ?
H8B1 C8B H8B3 109.5 ?
H8B2 C8B H8B3 109.5 ?
C4B C9B H9B1 109.5 ?
C4B C9B H9B2 109.5 ?
H9B1 C9B H9B2 109.5 ?
C4B C9B H9B3 109.5 ?
H9B1 C9B H9B3 109.5 ?
H9B2 C9B H9B3 109.5 ?
C5B C10B H10D 109.5 ?
C5B C10B H10E 109.5 ?
H10D C10B H10E 109.5 ?
C5B C10B H10F 109.5 ?
H10D C10B H10F 109.5 ?
H10E C10B H10F 109.5 ?
C12 C11 C15 107.8(3) y
C12 C11 C16 125.6(3) y
C15 C11 C16 126.3(3) y
C12 C11 ZR2 75.12(17) y
C15 C11 ZR2 74.11(17) y
C16 C11 ZR2 120.5(2) y
C13 C12 C11 108.4(3) y
C13 C12 C17 125.2(3) y
C11 C12 C17 126.2(3) y
C13 C12 ZR2 74.97(16) y
C11 C12 ZR2 72.69(17) y
C17 C12 ZR2 121.61(19) y
C12 C13 C14 107.7(3) y
C12 C13 C18 126.7(3) y
C14 C13 C18 125.4(3) y
C12 C13 ZR2 73.22(16) y
C14 C13 ZR2 73.52(16) y
C18 C13 ZR2 123.2(2) y
C15 C14 C13 108.2(3) y
C15 C14 C19 127.2(3) y
C13 C14 C19 124.5(3) y
C15 C14 ZR2 72.80(16) y
C13 C14 ZR2 74.43(15) y
C19 C14 ZR2 120.39(19) y
C14 C15 C11 107.8(3) y
C14 C15 C20 126.6(3) y
C11 C15 C20 125.5(3) y
C14 C15 ZR2 75.24(16) y
C11 C15 ZR2 73.28(17) y
C20 C15 ZR2 120.1(2) y
C11 C16 H16A 109.5 ?
C11 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C11 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C12 C17 H17A 109.5 ?
C12 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C12 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C13 C18 H18A 109.5 ?
C13 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C13 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C14 C19 H19A 109.5 ?
C14 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C14 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C15 C20 H20A 109.5 ?
C15 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C15 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
O1 C21 O2 125.9(3) y
O1 C21 C22 117.5(3) y
O2 C21 C22 116.6(3) y
C27 C22 C23 119.4(3) y
C27 C22 C21 120.2(3) y
C23 C22 C21 120.3(3) y
C24 C23 C22 119.9(4) y
C24 C23 H23 120.0 ?
C22 C23 H23 120.0 ?
C23 C24 C25 120.4(3) y
C23 C24 H24 119.8 ?
C25 C24 H24 119.8 ?
C24 C25 C26 119.9(3) y
C24 C25 H25 120.0 ?
C26 C25 H25 120.0 ?
C27 C26 C25 119.8(4) y
C27 C26 H26 120.1 ?
C25 C26 H26 120.1 ?
C26 C27 C22 120.5(3) y
C26 C27 H27 119.8 ?
C22 C27 H27 119.8 ?
O4 C28 O3 126.5(3) y
O4 C28 C29 116.5(3) y
O3 C28 C29 117.0(3) y
C34 C29 C30 119.5(3) y
C34 C29 C28 120.5(3) y
C30 C29 C28 120.0(3) y
C31 C30 C29 120.0(4) y
C31 C30 H30 120.0 ?
C29 C30 H30 120.0 ?
C30 C31 C32 120.7(3) y
C30 C31 H31 119.7 ?
C32 C31 H31 119.7 ?
C31 C32 C33 119.6(3) y
C31 C32 H32 120.2 ?
C33 C32 H32 120.2 ?
C34 C33 C32 120.0(4) y
C34 C33 H33 120.0 ?
C32 C33 H33 120.0 ?
C33 C34 C29 120.3(3) y
C33 C34 H34 119.9 ?
C29 C34 H34 119.9 ?
O7 C35 O8 119.2(3) y
O7 C35 C36 121.6(3) y
O8 C35 C36 119.2(3) y
O7 C35 ZR2 60.23(16) y
O8 C35 ZR2 59.33(15) y
C36 C35 ZR2 171.58(19) y
C37 C36 C41 120.0(3) y
C37 C36 C35 120.3(3) y
C41 C36 C35 119.6(3) y
C36 C37 C38 119.4(3) y
C36 C37 H37 120.3 ?
C38 C37 H37 120.3 ?
C39 C38 C37 120.6(4) y
C39 C38 H38 119.7 ?
C37 C38 H38 119.7 ?
C40 C39 C38 119.8(4) y
C40 C39 H39 120.1 ?
C38 C39 H39 120.1 ?
C39 C40 C41 120.0(3) y
C39 C40 H40 120.0 ?
C41 C40 H40 120.0 ?
C40 C41 C36 120.1(3) y
C40 C41 H41 120.0 ?
C36 C41 H41 120.0 ?
O10 C42 O9 119.9(3) y
O10 C42 C43 119.3(3) y
O9 C42 C43 120.7(3) y
O10 C42 ZR1 59.58(16) y
O9 C42 ZR1 60.46(18) y
C43 C42 ZR1 175.4(2) y
C48 C43 C44 119.8(3) y
C48 C43 C42 121.1(3) y
C44 C43 C42 119.1(3) y
C45 C44 C43 120.3(3) y
C45 C44 H44 119.8 ?
C43 C44 H44 119.8 ?
C46 C45 C44 119.4(4) y
C46 C45 H45 120.3 ?
C44 C45 H45 120.3 ?
C45 C46 C47 120.6(4) y
C45 C46 H46 119.7 ?
C47 C46 H46 119.7 ?
C46 C47 C48 120.6(4) y
C46 C47 H47 119.7 ?
C48 C47 H47 119.7 ?
C47 C48 C43 119.3(4) y
C47 C48 H48 120.3 ?
C43 C48 H48 120.3 ?
C50 C49 H49A 109.5 ?
C50 C49 H49B 109.5 ?
H49A C49 H49B 109.5 ?
C50 C49 H49C 109.5 ?
H49A C49 H49C 109.5 ?
H49B C49 H49C 109.5 ?
O11 C50 C49 109.4(3) y
O11 C50 H50A 109.8 ?
C49 C50 H50A 109.8 ?
O11 C50 H50B 109.8 ?
C49 C50 H50B 109.8 ?
H50A C50 H50B 108.2 ?
C51 O11 C50 114.1(4) y
O11 C51 C52 110.2(4) y
O11 C51 H51A 109.6 ?
C52 C51 H51A 109.6 ?
O11 C51 H51B 109.6 ?
C52 C51 H51B 109.6 ?
H51A C51 H51B 108.1 ?
C51 C52 H52A 109.5 ?
C51 C52 H52B 109.5 ?
H52A C52 H52B 109.5 ?
C51 C52 H52C 109.5 ?
H52A C52 H52C 109.5 ?
H52B C52 H52C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 O6 2.133(2) y
Zr1 O5 2.209(2) y
Zr1 O3 2.215(2) y
Zr1 O1 2.232(2) y
Zr1 O10 2.277(2) y
Zr1 O9 2.296(3) y
Zr1 C4b 2.468(3) y
Zr1 C5b 2.512(3) y
Zr1 C3b 2.527(3) y
Zr1 C3 2.580(3) y
Zr1 C1b 2.597(3) y
Zr1 C2b 2.606(3) y
Zr2 O6 2.1267(19) y
Zr2 O4 2.204(2) y
Zr2 O2 2.213(2) y
Zr2 O5 2.216(2) y
Zr2 O8 2.280(2) y
Zr2 O7 2.300(2) y
Zr2 C11 2.537(3) y
Zr2 C15 2.548(3) y
Zr2 C12 2.569(3) y
Zr2 C14 2.579(3) y
Zr2 C13 2.591(3) y
Zr2 C35 2.649(3) y
O1 C21 1.260(4) y
O2 C21 1.265(4) y
O3 C28 1.264(4) y
O4 C28 1.261(4) y
O7 C35 1.253(4) y
O8 C35 1.269(4) y
O9 C42 1.257(4) y
O10 C42 1.255(4) y
C1 C2 1.4200 y
C1 C5 1.4200 y
C1 C6 1.5095 y
C2 C3 1.4200 y
C2 C7 1.5095 y
C3 C4 1.4200 y
C3 C8 1.5095 y
C4 C5 1.4200 y
C4 C9 1.5095 y
C5 C10 1.5095 y
C6 H6a 0.9800 ?
C6 H6b 0.9800 ?
C6 H6c 0.9800 ?
C7 H7a 0.9800 ?
C7 H7b 0.9800 ?
C7 H7c 0.9800 ?
C8 H8a 0.9800 ?
C8 H8b 0.9800 ?
C8 H8c 0.9800 ?
C9 H9a 0.9800 ?
C9 H9b 0.9800 ?
C9 H9c 0.9800 ?
C10 H10a 0.9800 ?
C10 H10b 0.9800 ?
C10 H10c 0.9800 ?
C1b C2b 1.4200 y
C1b C5b 1.4200 y
C1b C6b 1.5095 y
C2b C3b 1.4200 y
C2b C7b 1.5095 y
C3b C4b 1.4200 y
C3b C8b 1.5095 y
C4b C5b 1.4200 y
C4b C9b 1.5095 y
C5b C10b 1.5095 y
C6b H6b1 0.9800 ?
C6b H6b2 0.9800 ?
C6b H6b3 0.9800 ?
C7b H7b1 0.9800 ?
C7b H7b2 0.9800 ?
C7b H7b3 0.9800 ?
C8b H8b1 0.9800 ?
C8b H8b2 0.9800 ?
C8b H8b3 0.9800 ?
C9b H9b1 0.9800 ?
C9b H9b2 0.9800 ?
C9b H9b3 0.9800 ?
C10b H10d 0.9800 ?
C10b H10e 0.9800 ?
C10b H10f 0.9800 ?
C11 C12 1.416(5) y
C11 C15 1.428(4) y
C11 C16 1.504(5) y
C12 C13 1.414(4) y
C12 C17 1.498(4) y
C13 C14 1.427(4) y
C13 C18 1.479(5) y
C14 C15 1.412(5) y
C14 C19 1.499(4) y
C15 C20 1.506(4) y
C16 H16a 0.9800 ?
C16 H16b 0.9800 ?
C16 H16c 0.9800 ?
C17 H17a 0.9800 ?
C17 H17b 0.9800 ?
C17 H17c 0.9800 ?
C18 H18a 0.9800 ?
C18 H18b 0.9800 ?
C18 H18c 0.9800 ?
C19 H19a 0.9800 ?
C19 H19b 0.9800 ?
C19 H19c 0.9800 ?
C20 H20a 0.9800 ?
C20 H20b 0.9800 ?
C20 H20c 0.9800 ?
C21 C22 1.494(4) y
C22 C27 1.390(5) y
C22 C23 1.398(4) y
C23 C24 1.384(5) y
C23 H23 0.9500 ?
C24 C25 1.386(6) y
C24 H24 0.9500 ?
C25 C26 1.393(6) y
C25 H25 0.9500 ?
C26 C27 1.384(5) y
C26 H26 0.9500 ?
C27 H27 0.9500 ?
C28 C29 1.497(5) y
C29 C34 1.394(5) y
C29 C30 1.397(4) y
C30 C31 1.379(6) y
C30 H30 0.9500 ?
C31 C32 1.387(6) y
C31 H31 0.9500 ?
C32 C33 1.395(5) y
C32 H32 0.9500 ?
C33 C34 1.385(5) y
C33 H33 0.9500 ?
C34 H34 0.9500 ?
C35 C36 1.497(4) y
C36 C37 1.383(5) y
C36 C41 1.390(5) y
C37 C38 1.391(5) y
C37 H37 0.9500 ?
C38 C39 1.383(6) y
C38 H38 0.9500 ?
C39 C40 1.381(6) y
C39 H39 0.9500 ?
C40 C41 1.388(5) y
C40 H40 0.9500 ?
C41 H41 0.9500 ?
C42 C43 1.501(5) y
C43 C48 1.392(5) y
C43 C44 1.392(5) y
C44 C45 1.388(5) y
C44 H44 0.9500 ?
C45 C46 1.377(6) y
C45 H45 0.9500 ?
C46 C47 1.379(7) y
C46 H46 0.9500 ?
C47 C48 1.383(7) y
C47 H47 0.9500 ?
C48 H48 0.9500 ?
C49 C50 1.483(7) y
C49 H49a 0.9800 ?
C49 H49b 0.9800 ?
C49 H49c 0.9800 ?
C50 O11 1.433(5) y
C50 H50a 0.9900 ?
C50 H50b 0.9900 ?
O11 C51 1.413(5) y
C51 C52 1.469(9) y
C51 H51a 0.9900 ?
C51 H51b 0.9900 ?
C52 H52a 0.9800 ?
C52 H52b 0.9800 ?
C52 H52c 0.9800 ?
