#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:22:26 +0300 (Mon, 04 May 2020) $
#$Revision: 251420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517563.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_4517563
loop_
_publ_author_name
'Duan, Zhigang'
'Li, Yue'
'Xiao, Xue'
'Huang, Xiaoli'
'Li, Xiaoteng'
'Li, Yiyang'
'Zhang, Chong'
'Zhang, Hang'
'Li, Lin'
'Lin, Zhihua'
'Zhao, Yonggang'
'Huang, Wei'
_publ_section_title
;
 Interpenetrated Metal-Organic Frameworks with ftw Topology and
 Versatile Functions.
;
_journal_issue                   16
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              18715
_journal_page_last               18722
_journal_paper_doi               10.1021/acsami.0c03336
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C231 H144 O32 Zr6'
_chemical_formula_weight         3978.77
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   35.6432(9)
_cell_length_b                   35.6432(9)
_cell_length_c                   43.654(3)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.29
_cell_volume                     48029(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            98417
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.979
_exptl_absorpt_coefficient_mu    0.232
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.825
_exptl_crystal_description       block
_exptl_crystal_F_000             12156
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10345
_refine_ls_number_restraints     730
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1295P)²+74.5080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6736
_reflns_number_total             10345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c03336_si_002.cif
_cod_data_source_block           Zr-IAM-4
_cod_depositor_comments
'Adding full bibliography for 4517562--4517563.cif.'
_cod_database_code               4517563
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.69000(10) 0.45472(10) 0.51962(8) 0.0635(8) Uani 1 1 d . U . . .
H3C H 0.701238 0.460623 0.501032 0.076 Uiso 0.5 1 d R U P . .
O4 O 0.64621(12) 0.43261(10) 0.56367(7) 0.0674(9) Uani 1 1 d . U . . .
H4C H 0.624199 0.426067 0.577418 0.081 Uiso 0.5 1 d R U P A 2
O5 O 0.40754(12) 0.70377(6) 0.85599(9) 0.0496(10) Uani 1 2 d S TU P . .
O6 O 0.333333 0.666667 0.83196(14) 0.0434(14) Uani 1 6 d S TU P . .
C1 C 0.4130(3) 0.70648(13) 0.78968(16) 0.077(2) Uani 1 2 d S TU P C .
O1 O 0.92577(11) 0.92844(13) 0.28007(8) 0.0795(11) Uani 1 1 d . U . . .
H1C H 0.926253 0.902357 0.283478 0.095 Uiso 0.5 1 d R U P B 1
O2 O 0.40490(11) 0.73600(12) 0.80113(7) 0.0693(9) Uani 1 1 d . U . . .
H2C H 0.411369 0.762564 0.800293 0.083 Uiso 0.5 1 d R U P . .
C2 C 0.4372(3) 0.71858(16) 0.76034(19) 0.100(3) Uani 1 2 d DS TU P . .
C3 C 0.4607(7) 0.7627(5) 0.7515(4) 0.140(8) Uani 0.5 1 d D U P C 1
H3 H 0.462034 0.784682 0.763814 0.168 Uiso 0.5 1 calc R U P C 1
C4 C 0.4812(7) 0.7711(5) 0.7240(4) 0.148(8) Uani 0.5 1 d D U P C 1
H4 H 0.497069 0.799869 0.717837 0.177 Uiso 0.5 1 calc R U P C 1
C5 C 0.4802(4) 0.74009(18) 0.7046(2) 0.111(3) Uani 1 2 d DS TU P . .
C3A C 0.4379(5) 0.7518(5) 0.7417(3) 0.089(4) Uani 0.5 1 d D U P C -2
H3A H 0.423776 0.766433 0.748195 0.107 Uiso 0.5 1 calc R U P C -2
C4A C 0.4591(5) 0.7620(5) 0.7147(3) 0.096(5) Uani 0.5 1 d D U P C -2
H4A H 0.459731 0.783805 0.702626 0.115 Uiso 0.5 1 calc R U P C -2
C6 C 0.4993(4) 0.74966(19) 0.6731(2) 0.117(3) Uani 1 2 d S TU P C .
C7 C 0.5373(6) 0.7457(5) 0.6667(3) 0.144(5) Uani 0.5 1 d . U P C -1
H7 H 0.549796 0.737374 0.681986 0.172 Uiso 0.5 1 calc R U P C -1
C8 C 0.5542(5) 0.7547(5) 0.6377(3) 0.126(5) Uani 0.5 1 d . U P C -1
H8 H 0.577115 0.750272 0.633023 0.151 Uiso 0.5 1 calc R U P C -1
C9 C 0.5373(4) 0.771(2) 0.6143(2) 0.104(5) Uani 0.5 1 d . U P C -1
C10 C 0.5003(5) 0.7675(4) 0.6202(3) 0.117(5) Uani 0.5 1 d . U P C -1
H10 H 0.485287 0.770435 0.603857 0.140 Uiso 0.5 1 calc R U P C -1
C11 C 0.4813(5) 0.7602(5) 0.6483(3) 0.126(5) Uani 0.5 1 d . U P C -1
H11 H 0.456467 0.762138 0.650987 0.151 Uiso 0.5 1 calc R U P C -1
C12 C 0.5571(3) 0.77856(15) 0.58376(19) 0.095(2) Uani 1 2 d S TU P . .
O8 O 0.333333 0.666667 0.92985(14) 0.0485(16) Uani 1 6 d S TU P . .
O7 O 0.36178(6) 0.72357(12) 0.88850(8) 0.0442(9) Uani 1 2 d S TU P . .
C13 C 0.5307(3) 0.76535(17) 0.5570(2) 0.106(3) Uani 1 2 d S TU P C .
H13 H 0.500635 0.750318 0.558461 0.128 Uiso 1 2 calc R U P . .
C14 C 0.5509(3) 0.77545(17) 0.5290(2) 0.130(4) Uani 1 2 d S TU P . .
H14 H 0.533846 0.766923 0.511477 0.156 Uiso 1 2 calc R U P C .
C15 C 0.5948(3) 0.79738(17) 0.5258(2) 0.112(3) Uani 1 2 d S TU P C .
C16 C 0.6212(3) 0.81060(14) 0.55152(18) 0.084(2) Uani 1 2 d S TU P . .
C17 C 0.6029(3) 0.80145(15) 0.58015(17) 0.084(2) Uani 1 2 d S TU P C .
H17 H 0.620619 0.810310 0.597381 0.101 Uiso 1 2 calc R U P . .
C18 C 0.62247(19) 0.81124(9) 0.49855(13) 0.124(3) Uani 1 2 d GS TU P . .
C19 C 0.6655(2) 0.8294(5) 0.50758(11) 0.085(3) Uani 0.5 1 d G U P C -1
C20 C 0.69845(18) 0.8493(6) 0.48607(15) 0.100(3) Uani 0.5 1 d G U P C -1
H20 H 0.727221 0.861459 0.492113 0.120 Uiso 0.5 1 calc R U P C -1
C21 C 0.6884(2) 0.8511(6) 0.45553(14) 0.107(6) Uani 0.5 1 d G U P C -1
C22 C 0.6454(3) 0.8330(7) 0.44650(12) 0.133(9) Uani 0.5 1 d G U P C -1
H22 H 0.638691 0.834179 0.426066 0.160 Uiso 0.5 1 calc R U P C -1
C23 C 0.6124(2) 0.8131(5) 0.46801(16) 0.149(7) Uani 0.5 1 d G U P C -1
H23 H 0.583667 0.800989 0.461970 0.179 Uiso 0.5 1 calc R U P C -1
C24 C 0.7242(3) 0.8679(4) 0.43174(18) 0.126(4) Uani 0.5 1 d G U P C -1
C25 C 0.7214(3) 0.8911(4) 0.4072(2) 0.133(5) Uani 0.5 1 d G U P C -1
H25 H 0.697877 0.895572 0.405550 0.159 Uiso 0.5 1 calc R U P C -1
C26 C 0.7538(3) 0.9078(4) 0.38503(18) 0.148(5) Uani 0.5 1 d G U P C -1
H26 H 0.751878 0.923403 0.368592 0.177 Uiso 0.5 1 calc R U P C -1
C27 C 0.7889(3) 0.9012(4) 0.3875(2) 0.130(5) Uani 0.5 1 d G U P C -1
C28 C 0.7917(3) 0.8779(4) 0.4120(2) 0.133(5) Uani 0.5 1 d G U P C -1
H28 H 0.815226 0.873501 0.413650 0.160 Uiso 0.5 1 calc R U P C -1
C29 C 0.7594(4) 0.8613(3) 0.43417(18) 0.139(5) Uani 0.5 1 d G U P C -1
H29 H 0.761226 0.845670 0.450609 0.167 Uiso 0.5 1 calc R U P C -1
C30 C 0.8222(4) 0.9111(2) 0.3627(2) 0.138(4) Uani 1 2 d S TU P . .
C31 C 0.8381(3) 0.9526(3) 0.35063(19) 0.159(4) Uani 1 1 d . U . . .
H31 H 0.828544 0.970500 0.358659 0.191 Uiso 1 1 calc R U . . .
C32 C 0.8678(3) 0.9674(3) 0.32684(17) 0.138(3) Uani 1 1 d . U . . .
H32 H 0.877884 0.995178 0.319123 0.165 Uiso 1 1 calc R U . . .
C33 C 0.8827(3) 0.94137(17) 0.3143(2) 0.106(3) Uani 1 2 d S TU P . .
C34 C 0.9130(3) 0.95649(15) 0.28912(18) 0.090(2) Uani 1 2 d S TU P . .
C35 C 0.6692(3) 0.83462(13) 0.54190(17) 0.0818(19) Uani 1 2 d S TU P C .
C36 C 0.6942(2) 0.81423(18) 0.55439(15) 0.0887(16) Uani 1 1 d . U . . .
C41 C 0.6876(2) 0.77286(19) 0.55100(14) 0.0972(18) Uani 1 1 d . U . . .
H41 H 0.664088 0.752674 0.539571 0.117 Uiso 1 1 calc R U . . .
C40 C 0.7155(3) 0.7608(2) 0.56442(19) 0.122(2) Uani 1 1 d . U . . .
C39 C 0.7512(3) 0.7919(2) 0.5817(2) 0.167(4) Uani 1 1 d . U . . .
H39 H 0.770192 0.784348 0.590677 0.200 Uiso 1 1 calc R U . . .
C38 C 0.7579(3) 0.8323(3) 0.5852(3) 0.163(4) Uani 1 1 d . U . . .
H38 H 0.781158 0.852430 0.596887 0.196 Uiso 1 1 calc R U . . .
C37 C 0.7297(3) 0.8441(2) 0.5711(2) 0.124(2) Uani 1 1 d . U . . .
C47 C 0.7061(3) 0.7153(2) 0.5600(2) 0.125(2) Uani 1 1 d . U . . .
C49 C 0.6846(3) 0.5864(2) 0.54983(19) 0.132(3) Uani 1 1 d . U . . .
C48 C 0.6905(3) 0.6297(2) 0.5526(2) 0.122(2) Uani 1 1 d . U . . .
C51 C 0.6579(3) 0.5138(2) 0.57004(18) 0.142(3) Uani 1 1 d . U . . .
H51 H 0.644042 0.493820 0.585690 0.171 Uiso 1 1 calc R U . . .
C50 C 0.6634(3) 0.5558(2) 0.5719(2) 0.162(4) Uani 1 1 d . U . . .
H50 H 0.652041 0.562835 0.588661 0.195 Uiso 1 1 calc R U . . .
C58 C 0.66972(17) 0.45987(17) 0.54298(12) 0.0712(14) Uani 1 1 d . U . . .
C54 C 0.6976(4) 0.5736(3) 0.5235(2) 0.181(4) Uani 1 1 d . U . . .
H54 H 0.710304 0.593219 0.507472 0.217 Uiso 1 1 calc R U . . .
C53 C 0.6919(3) 0.5316(2) 0.52069(19) 0.160(4) Uani 1 1 d . U . . .
H53 H 0.700321 0.523576 0.502869 0.191 Uiso 1 1 calc R U . . .
C52 C 0.6737(2) 0.50258(18) 0.54447(14) 0.0883(17) Uani 1 1 d . U . . .
Zr1 Zr 0.36620(2) 0.73240(2) 0.84150(2) 0.0375(2) Uani 1 2 d S TU P . .
Zr2 Zr 0.30047(2) 0.69953(2) 0.90699(2) 0.0407(2) Uani 1 2 d S TU P . .
C42 C 0.6642(6) 0.6794(4) 0.5600(4) 0.132(5) Uani 0.490(6) 1 d . U P D 1
H42 H 0.640321 0.683180 0.561710 0.158 Uiso 0.490(6) 1 calc R U P D 1
C43 C 0.6588(6) 0.6385(4) 0.5575(4) 0.124(5) Uani 0.490(6) 1 d . U P D 1
H43 H 0.630805 0.615180 0.559422 0.149 Uiso 0.490(6) 1 calc R U P D 1
C44 C 0.7316(6) 0.6662(5) 0.5472(4) 0.138(5) Uani 0.490(6) 1 d . U P D 1
H44 H 0.754106 0.661606 0.541423 0.166 Uiso 0.490(6) 1 calc R U P D 1
C45 C 0.7400(6) 0.7064(5) 0.5499(4) 0.145(5) Uani 0.490(6) 1 d . U P D 1
H45 H 0.767536 0.729270 0.545355 0.174 Uiso 0.490(6) 1 calc R U P D 1
C42A C 0.6885(6) 0.6906(5) 0.5332(4) 0.128(4) Uani 0.510(6) 1 d . U P D 2
H42A H 0.681283 0.702240 0.516710 0.154 Uiso 0.510(6) 1 calc R U P D 2
C43A C 0.6823(6) 0.6508(5) 0.5316(4) 0.127(4) Uani 0.510(6) 1 d . U P D 2
H43A H 0.670798 0.636105 0.513323 0.153 Uiso 0.510(6) 1 calc R U P D 2
C44A C 0.7063(6) 0.6516(4) 0.5819(4) 0.128(4) Uani 0.510(6) 1 d . U P D 2
H44A H 0.711302 0.637773 0.598092 0.153 Uiso 0.510(6) 1 calc R U P D 2
C45A C 0.7136(6) 0.6934(4) 0.5852(4) 0.138(5) Uani 0.510(6) 1 d . U P D 2
H45A H 0.723552 0.707590 0.603811 0.166 Uiso 0.510(6) 1 calc R U P D 2
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'
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'
H H 0.0000 0.0000 '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
C58 O3 Zr1 129.6(3) . 13_544 ?
C58 O3 H3C 153.6 . . ?
Zr1 O3 H3C 75.7 13_544 . ?
C58 O4 Zr2 130.6(3) . 13_544 ?
C58 O4 H4C 143.3 . . ?
Zr2 O4 H4C 84.9 13_544 . ?
Zr2 O5 Zr1 102.23(12) 3_565 3_565 ?
Zr2 O5 Zr1 102.24(12) 3_565 . ?
Zr1 O5 Zr1 101.94(15) 3_565 . ?
Zr1 O6 Zr1 116.07(11) 3_565 . ?
Zr1 O6 Zr1 116.07(11) 3_565 2_665 ?
Zr1 O6 Zr1 116.06(11) . 2_665 ?
O2 C1 O2 130.0(6) . 23_565 ?
O2 C1 C2 115.0(3) . . ?
O2 C1 C2 115.0(3) 23_565 . ?
C34 O1 Zr2 127.9(4) . 8_664 ?
C34 O1 H1C 149.0 . . ?
Zr2 O1 H1C 83.0 8_664 . ?
C1 O2 Zr1 129.5(4) . . ?
C1 O2 H2C 145.1 . . ?
Zr1 O2 H2C 85.0 . . ?
C3 C2 C3 109.1(17) 23_565 . ?
C3 C2 C1 119.5(7) 23_565 . ?
C3 C2 C1 119.5(7) . . ?
C3A C2 C1 120.0(6) . . ?
C4 C3 C2 116.0(14) . . ?
C4 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
C3 C4 C5 124.9(14) . . ?
C3 C4 H4 117.6 . . ?
C5 C4 H4 117.6 . . ?
C4 C5 C4 104.1(18) . 23_565 ?
C4 C5 C6 123.8(8) . . ?
C4 C5 C6 123.8(8) 23_565 . ?
C4A C5 C6 118.2(7) . . ?
C4A C3A C2 119.7(11) . . ?
C4A C3A H3A 120.1 . . ?
C2 C3A H3A 120.1 . . ?
C3A C4A C5 120.7(12) . . ?
C3A C4A H4A 119.6 . . ?
C5 C4A H4A 119.6 . . ?
C11 C6 C7 116.8(10) . . ?
C11 C6 C5 123.6(9) . . ?
C7 C6 C5 119.6(9) . . ?
C8 C7 C6 118.4(13) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 121.8(15) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 115.4(16) . . ?
C10 C9 C12 125(2) . . ?
C8 C9 C12 118(3) . . ?
C9 C10 C11 126.0(16) . . ?
C9 C10 H10 117.0 . . ?
C11 C10 H10 117.0 . . ?
C10 C11 C6 119.7(13) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C17 C12 C13 118.6(7) . . ?
C17 C12 C9 121.0(10) . . ?
C13 C12 C9 120.4(9) . . ?
Zr2 O8 Zr2 101.99(17) 2_665 3_565 ?
Zr2 O8 Zr2 101.98(17) 2_665 . ?
Zr2 O8 Zr2 101.99(17) 3_565 . ?
Zr1 O7 Zr2 115.69(10) . . ?
Zr1 O7 Zr2 115.69(10) . 3_565 ?
Zr2 O7 Zr2 116.07(17) . 3_565 ?
C14 C13 C12 118.0(9) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 C13 123.1(10) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 120.0(8) . . ?
C14 C15 C18 131.7(9) . . ?
C16 C15 C18 108.3(8) . . ?
C17 C16 C15 119.7(8) . . ?
C17 C16 C35 130.1(8) . . ?
C15 C16 C35 110.2(7) . . ?
C16 C17 C12 120.7(8) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C15 109.1(6) . . ?
C23 C18 C15 130.4(6) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C35 110.4(6) . . ?
C20 C19 C35 127.5(5) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C24 119.3(6) . . ?
C22 C21 C24 120.2(6) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 C21 117.8(8) . . ?
C29 C24 C21 122.2(8) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C30 114.1(7) . . ?
C26 C27 C30 125.2(7) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C31 C30 C31 117.8(10) 23_565 . ?
C31 C30 C27 130.3(7) 23_565 . ?
C31 C30 C27 111.9(6) . . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.8(8) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C32 118.2(8) 23_565 . ?
C32 C33 C34 120.9(4) 23_565 . ?
C32 C33 C34 120.9(4) . . ?
O1 C34 O1 131.1(7) . 23_565 ?
O1 C34 C33 114.4(4) . . ?
O1 C34 C33 114.4(4) 23_565 . ?
C36 C35 C36 102.3(7) . 23_565 ?
C36 C35 C19 109.8(7) . . ?
C36 C35 C19 117.5(7) 23_565 . ?
C36 C35 C16 113.2(4) . . ?
C36 C35 C16 113.2(4) 23_565 . ?
C19 C35 C16 101.3(7) . . ?
C41 C36 C37 118.6(6) . . ?
C41 C36 C35 130.7(7) . . ?
C37 C36 C35 110.7(5) . . ?
C36 C41 C40 121.2(7) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C40 C39 118.9(6) . . ?
C41 C40 C47 118.3(8) . . ?
C39 C40 C47 122.9(7) . . ?
C38 C39 C40 120.5(8) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C38 C37 119.8(9) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C36 C37 C38 120.9(6) . . ?
C36 C37 C37 108.1(4) . 23_565 ?
C38 C37 C37 130.9(5) . 23_565 ?
C42A C47 C45A 116.0(10) . . ?
C42 C47 C45 115.1(10) . . ?
C42 C47 C40 123.2(9) . . ?
C42A C47 C40 124.9(9) . . ?
C45A C47 C40 119.0(9) . . ?
C45 C47 C40 120.8(9) . . ?
C50 C49 C54 117.4(7) . . ?
C50 C49 C48 121.1(7) . . ?
C54 C49 C48 121.3(7) . . ?
C43 C48 C44 114.9(9) . . ?
C43A C48 C49 126.6(11) . . ?
C43 C48 C49 125.0(10) . . ?
C44 C48 C49 119.8(9) . . ?
C43A C48 C44A 116.4(10) . . ?
C49 C48 C44A 117.1(9) . . ?
C52 C51 C50 119.1(7) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C49 C50 C51 122.3(7) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
O4 C58 O3 129.5(5) . . ?
O4 C58 C52 116.4(5) . . ?
O3 C58 C52 114.0(5) . . ?
C49 C54 C53 121.4(7) . . ?
C49 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C52 C53 C54 119.8(7) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C52 C51 119.6(6) . . ?
C53 C52 C58 121.0(5) . . ?
C51 C52 C58 119.4(5) . . ?
O7 Zr1 O6 94.0(2) . . ?
O7 Zr1 O2 143.14(9) . 24 ?
O6 Zr1 O2 83.60(17) . 24 ?
O7 Zr1 O2 143.14(9) . . ?
O6 Zr1 O2 83.60(17) . . ?
O2 Zr1 O2 73.36(17) 24 . ?
O7 Zr1 O3 83.06(12) . 30 ?
O6 Zr1 O3 143.09(8) . 30 ?
O2 Zr1 O3 119.82(14) 24 30 ?
O2 Zr1 O3 77.52(13) . 30 ?
O7 Zr1 O3 83.06(12) . 7_455 ?
O6 Zr1 O3 143.09(9) . 7_455 ?
O2 Zr1 O3 77.52(13) 24 7_455 ?
O2 Zr1 O3 119.82(14) . 7_455 ?
O3 Zr1 O3 73.32(16) 30 7_455 ?
O7 Zr1 O5 70.81(10) . 2_665 ?
O6 Zr1 O5 70.94(10) . 2_665 ?
O2 Zr1 O5 73.73(13) 24 2_665 ?
O2 Zr1 O5 140.13(13) . 2_665 ?
O3 Zr1 O5 139.63(11) 30 2_665 ?
O3 Zr1 O5 73.42(11) 7_455 2_665 ?
O7 Zr1 O5 70.81(10) . . ?
O6 Zr1 O5 70.94(10) . . ?
O2 Zr1 O5 140.12(13) 24 . ?
O2 Zr1 O5 73.72(13) . . ?
O3 Zr1 O5 73.42(11) 30 . ?
O3 Zr1 O5 139.63(12) 7_455 . ?
O5 Zr1 O5 122.56(18) 2_665 . ?
O7 Zr1 Zr2 32.16(4) . . ?
O6 Zr1 Zr2 83.13(14) . . ?
O2 Zr1 Zr2 111.59(9) 24 . ?
O2 Zr1 Zr2 165.17(10) . . ?
O3 Zr1 Zr2 109.84(9) 30 . ?
O3 Zr1 Zr2 74.98(9) 7_455 . ?
O5 Zr1 Zr2 38.68(10) 2_665 . ?
O5 Zr1 Zr2 95.64(10) . . ?
O7 Zr1 Zr2 32.16(4) . 3_565 ?
O6 Zr1 Zr2 83.13(14) . 3_565 ?
O2 Zr1 Zr2 165.17(10) 24 3_565 ?
O2 Zr1 Zr2 111.59(9) . 3_565 ?
O3 Zr1 Zr2 74.98(9) 30 3_565 ?
O3 Zr1 Zr2 109.84(9) 7_455 3_565 ?
O5 Zr1 Zr2 95.64(10) 2_665 3_565 ?
O5 Zr1 Zr2 38.67(10) . 3_565 ?
Zr2 Zr1 Zr2 60.154(19) . 3_565 ?
O7 Zr1 Zr1 83.45(9) . 3_565 ?
O6 Zr1 Zr1 31.96(5) . 3_565 ?
O2 Zr1 Zr1 110.02(10) 24 3_565 ?
O2 Zr1 Zr1 75.23(10) . 3_565 ?
O3 Zr1 Zr1 111.63(8) 30 3_565 ?
O3 Zr1 Zr1 164.92(9) 7_455 3_565 ?
O5 Zr1 Zr1 95.74(8) 2_665 3_565 ?
O5 Zr1 Zr1 39.03(8) . 3_565 ?
Zr2 Zr1 Zr1 89.994(10) . 3_565 ?
Zr2 Zr1 Zr1 59.917(9) 3_565 3_565 ?
O7 Zr1 Zr1 83.45(9) . 2_665 ?
O6 Zr1 Zr1 31.97(6) . 2_665 ?
O2 Zr1 Zr1 75.23(10) 24 2_665 ?
O2 Zr1 Zr1 110.02(10) . 2_665 ?
O3 Zr1 Zr1 164.92(9) 30 2_665 ?
O3 Zr1 Zr1 111.62(8) 7_455 2_665 ?
O5 Zr1 Zr1 39.02(7) 2_665 2_665 ?
O5 Zr1 Zr1 95.75(8) . 2_665 ?
Zr2 Zr1 Zr1 59.916(9) . 2_665 ?
Zr2 Zr1 Zr1 89.995(10) 3_565 2_665 ?
Zr1 Zr1 Zr1 60.0 3_565 2_665 ?
O7 Zr1 H2C 146.3 . . ?
O6 Zr1 H2C 103.9 . . ?
O2 Zr1 H2C 68.3 24 . ?
O2 Zr1 H2C 21.8 . . ?
O3 Zr1 H2C 65.4 30 . ?
O3 Zr1 H2C 98.2 7_455 . ?
O5 Zr1 H2C 142.1 2_665 . ?
O5 Zr1 H2C 88.2 . . ?
Zr2 Zr1 H2C 172.8 . . ?
Zr2 Zr1 H2C 121.5 3_565 . ?
Zr1 Zr1 H2C 96.8 3_565 . ?
Zr1 Zr1 H2C 125.9 2_665 . ?
O7 Zr2 O7 94.5(2) . 2_665 ?
O7 Zr2 O1 84.03(15) . 15_565 ?
O7 Zr2 O1 143.47(13) 2_665 15_565 ?
O7 Zr2 O1 143.48(13) . 35_455 ?
O7 Zr2 O1 84.03(15) 2_665 35_455 ?
O1 Zr2 O1 76.3(2) 15_565 35_455 ?
O7 Zr2 O4 82.89(13) . 7_455 ?
O7 Zr2 O4 143.55(12) 2_665 7_455 ?
O1 Zr2 O4 72.67(13) 15_565 7_455 ?
O1 Zr2 O4 118.87(15) 35_455 7_455 ?
O7 Zr2 O4 143.54(12) . 28_565 ?
O7 Zr2 O4 82.89(13) 2_665 28_565 ?
O1 Zr2 O4 118.87(15) 15_565 28_565 ?
O1 Zr2 O4 72.67(13) 35_455 28_565 ?
O4 Zr2 O4 78.36(18) 7_455 28_565 ?
O7 Zr2 O5 71.20(11) . 2_665 ?
O7 Zr2 O5 71.21(11) 2_665 2_665 ?
O1 Zr2 O5 140.11(10) 15_565 2_665 ?
O1 Zr2 O5 140.11(10) 35_455 2_665 ?
O4 Zr2 O5 73.61(11) 7_455 2_665 ?
O4 Zr2 O5 73.61(11) 28_565 2_665 ?
O7 Zr2 O8 70.95(13) . . ?
O7 Zr2 O8 70.94(13) 2_665 . ?
O1 Zr2 O8 74.19(14) 15_565 . ?
O1 Zr2 O8 74.19(14) 35_455 . ?
O4 Zr2 O8 139.42(9) 7_455 . ?
O4 Zr2 O8 139.42(9) 28_565 . ?
O5 Zr2 O8 122.90(18) 2_665 . ?
O7 Zr2 Zr1 83.66(10) . 2_665 ?
O7 Zr2 Zr1 32.15(9) 2_665 2_665 ?
O1 Zr2 Zr1 166.16(11) 15_565 2_665 ?
O1 Zr2 Zr1 110.58(11) 35_455 2_665 ?
O4 Zr2 Zr1 111.95(8) 7_455 2_665 ?
O4 Zr2 Zr1 74.95(9) 28_565 2_665 ?
O5 Zr2 Zr1 39.09(6) 2_665 2_665 ?
O8 Zr2 Zr1 95.77(12) . 2_665 ?
O7 Zr2 Zr1 32.15(9) . . ?
O7 Zr2 Zr1 83.66(10) 2_665 . ?
O1 Zr2 Zr1 110.58(11) 15_565 . ?
O1 Zr2 Zr1 166.16(11) 35_455 . ?
O4 Zr2 Zr1 74.96(9) 7_455 . ?
O4 Zr2 Zr1 111.95(8) 28_565 . ?
O5 Zr2 Zr1 39.09(6) 2_665 . ?
O8 Zr2 Zr1 95.76(12) . . ?
Zr1 Zr2 Zr1 60.163(18) 2_665 . ?
O7 Zr2 Zr2 83.46(9) . 2_665 ?
O7 Zr2 Zr2 31.96(8) 2_665 2_665 ?
O1 Zr2 Zr2 112.28(9) 15_565 2_665 ?
O1 Zr2 Zr2 76.19(11) 35_455 2_665 ?
O4 Zr2 Zr2 164.88(9) 7_455 2_665 ?
O4 Zr2 Zr2 109.48(9) 28_565 2_665 ?
O5 Zr2 Zr2 95.80(8) 2_665 2_665 ?
O8 Zr2 Zr2 39.01(9) . 2_665 ?
Zr1 Zr2 Zr2 59.926(9) 2_665 2_665 ?
Zr1 Zr2 Zr2 90.006(10) . 2_665 ?
O7 Zr2 Zr2 31.97(8) . 3_565 ?
O7 Zr2 Zr2 83.46(9) 2_665 3_565 ?
O1 Zr2 Zr2 76.19(11) 15_565 3_565 ?
O1 Zr2 Zr2 112.28(9) 35_455 3_565 ?
O4 Zr2 Zr2 109.49(9) 7_455 3_565 ?
O4 Zr2 Zr2 164.88(9) 28_565 3_565 ?
O5 Zr2 Zr2 95.80(8) 2_665 3_565 ?
O8 Zr2 Zr2 39.00(9) . 3_565 ?
Zr1 Zr2 Zr2 90.006(10) 2_665 3_565 ?
Zr1 Zr2 Zr2 59.925(9) . 3_565 ?
Zr2 Zr2 Zr2 60.0 2_665 3_565 ?
C43 C42 C47 119.3(14) . . ?
C43 C42 H42 120.4 . . ?
C47 C42 H42 120.4 . . ?
C48 C43 C42 125.2(15) . . ?
C48 C43 H43 117.4 . . ?
C42 C43 H43 117.4 . . ?
C45 C44 C48 123.8(14) . . ?
C45 C44 H44 118.1 . . ?
C48 C44 H44 118.1 . . ?
C44 C45 C47 120.0(15) . . ?
C44 C45 H45 120.0 . . ?
C47 C45 H45 120.0 . . ?
C43A C42A C47 119.8(14) . . ?
C43A C42A H42A 120.1 . . ?
C47 C42A H42A 120.1 . . ?
C48 C43A C42A 127.8(16) . . ?
C48 C43A H43A 116.1 . . ?
C42A C43A H43A 116.1 . . ?
C45A C44A C48 118.9(13) . . ?
C45A C44A H44A 120.6 . . ?
C48 C44A H44A 120.6 . . ?
C44A C45A C47 120.9(15) . . ?
C44A C45A H45A 119.5 . . ?
C47 C45A H45A 119.5 . . ?
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
O3 C58 1.315(6) . ?
O3 Zr1 2.231(3) 13_544 ?
O3 H3C 0.8825 . ?
O4 C58 1.284(6) . ?
O4 Zr2 2.223(3) 13_544 ?
O4 H4C 0.9206 . ?
O5 Zr2 2.242(4) 3_565 ?
O5 Zr1 2.262(2) 3_565 ?
O5 Zr1 2.262(2) . ?
O6 Zr1 2.0710(13) 3_565 ?
O6 Zr1 2.0712(13) . ?
O6 Zr1 2.0713(13) 2_665 ?
C1 O2 1.320(4) . ?
C1 O2 1.320(4) 23_565 ?
C1 C2 1.483(9) . ?
O1 C34 1.349(5) . ?
O1 Zr2 2.218(3) 8_664 ?
O1 H1C 0.9504 . ?
O2 Zr1 2.202(3) . ?
O2 H2C 0.8561 . ?
C2 C3 1.418(13) 23_565 ?
C2 C3 1.418(13) . ?
C2 C3A 1.426(12) . ?
C3 C4 1.358(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(13) . ?
C4 H4 0.9300 . ?
C5 C4A 1.397(12) . ?
C5 C6 1.498(11) . ?
C3A C4A 1.351(12) . ?
C3A H3A 0.9300 . ?
C4A H4A 0.9300 . ?
C6 C11 1.402(15) . ?
C6 C7 1.455(16) . ?
C7 C8 1.369(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.44(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.29(3) . ?
C9 C12 1.467(10) . ?
C10 C11 1.360(14) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.422(11) . ?
C12 C13 1.425(12) . ?
O8 Zr2 2.261(3) 2_665 ?
O8 Zr2 2.261(3) 3_565 ?
O8 Zr2 2.261(3) . ?
O7 Zr1 2.070(4) . ?
O7 Zr2 2.0709(19) . ?
O7 Zr2 2.0711(19) 3_565 ?
C13 C14 1.371(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(12) . ?
C15 C18 1.465(9) . ?
C16 C17 1.372(9) . ?
C16 C35 1.541(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.3898 . ?
C18 C23 1.3904 . ?
C19 C20 1.3900 . ?
C19 C35 1.507(9) . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 C24 1.517(7) . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 C30 1.510(11) . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.395(9) 23_565 ?
C30 C31 1.395(9) . ?
C31 C32 1.386(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.393(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.443(11) . ?
C35 C36 1.503(8) . ?
C35 C36 1.503(8) 23_565 ?
C36 C41 1.380(7) . ?
C36 C37 1.387(9) . ?
C41 C40 1.395(9) . ?
C41 H41 0.9300 . ?
C40 C39 1.418(11) . ?
C40 C47 1.497(9) . ?
C39 C38 1.345(9) . ?
C39 H39 0.9300 . ?
C38 C37 1.412(10) . ?
C38 H38 0.9300 . ?
C37 C37 1.477(12) 23_565 ?
C47 C42 1.398(17) . ?
C47 C42A 1.408(17) . ?
C47 C45A 1.448(17) . ?
C47 C45 1.460(17) . ?
C49 C50 1.365(9) . ?
C49 C54 1.398(9) . ?
C49 C48 1.454(9) . ?
C48 C43A 1.309(16) . ?
C48 C43 1.333(15) . ?
C48 C44 1.411(17) . ?
C48 C44A 1.455(16) . ?
C51 C52 1.394(8) . ?
C51 C50 1.414(8) . ?
C51 H51 0.9300 . ?
C50 H50 0.9300 . ?
C58 C52 1.458(7) . ?
C54 C53 1.412(9) . ?
C54 H54 0.9300 . ?
C53 C52 1.377(8) . ?
C53 H53 0.9300 . ?
Zr1 Zr2 3.5057(6) . ?
Zr1 Zr2 3.5058(6) 3_565 ?
Zr1 Zr1 3.5141(9) 3_565 ?
Zr1 Zr1 3.5142(9) 2_665 ?
Zr1 H2C 2.2918 . ?
Zr2 Zr2 3.5138(9) 2_665 ?
Zr2 Zr2 3.5139(9) 3_565 ?
C42 C43 1.376(17) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.315(17) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C42A C43A 1.324(17) . ?
C42A H42A 0.9300 . ?
C43A H43A 0.9300 . ?
C44A C45A 1.384(16) . ?
C44A H44A 0.9300 . ?
C45A H45A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3C O2 0.88 2.32 2.775(5) 112.0 36_544 yes
