#------------------------------------------------------------------------------
#$Date: 2018-11-10 01:21:52 +0200 (Sat, 10 Nov 2018) $
#$Revision: 211873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/02/1550212.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_1550212
loop_
_publ_author_name
'Lyu, Jiafei'
'Zhang, Xuan'
'Otake, Ken-ichi'
'Wang, Xingjie'
'Li, Peng'
'Li, Zhanyong'
'Chen, Zhijie'
'Zhang, Yuanyuan'
'Wasson, Megan C.'
'Yang, Ying'
'Bai, Peng'
'Guo, Xianghai'
'Islamoglu, Timur'
'Farha, Omar K.'
_publ_section_title
;
 Topology and Porosity Control of Metal--Organic Frameworks through Linker
 Functionalization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04220A
_journal_year                    2019
_chemical_formula_moiety         '(Zr6 O18) (C34 H16 N O10) (C)1.5'
_chemical_formula_sum            'C69.5 H32 N2 O36 Zr6'
_chemical_formula_weight         2018.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-17 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.994(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.6381(9)
_cell_length_b                   12.6310(6)
_cell_length_c                   19.6354(9)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      60.97
_cell_measurement_theta_min      2.60
_cell_volume                     4218.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34163
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        61.385
_diffrn_reflns_theta_max         61.385
_diffrn_reflns_theta_min         2.598
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.304
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.5012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.795
_exptl_crystal_density_meas      colorless
_exptl_crystal_description       rod
_exptl_crystal_F_000             991
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.548
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     3011
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1254
_refine_ls_shift/su_max          0.197
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1373P)²+19.9396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3343
_refine_ls_wR_factor_ref         0.3384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5961
_reflns_number_total             6705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04220a2.cif
_cod_data_source_block           NU-904
_cod_original_formula_sum        'C69.50 H32 N2 O36 Zr6'
_cod_database_code               1550212
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-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_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
Zr1X Zr 0.3537(4) 0.500000 0.4283(6) 0.0438(11) Uani 0.3333 2 d DS TU P A 1
Zr2X Zr 0.49989(14) 0.6388(2) 0.58999(17) 0.0582(7) Uani 0.3333 1 d D U P A 1
O1X O 0.434(3) 0.500000 0.562(3) 0.066(7) Uani 0.3333 2 d DS TU P A 1
O2X O 0.5540(19) 0.500000 0.611(2) 0.064(5) Uani 0.3333 2 d DS TU P A 1
O3X O 0.4360(10) 0.3657(14) 0.4678(18) 0.064(4) Uani 0.3333 1 d . U P A 1
O4X O 0.5013(16) 0.802(2) 0.5879(17) 0.125(7) Uani 0.3333 1 d . U P A 1
O5X O 0.2854(14) 0.611(2) 0.4596(14) 0.079(5) Uani 0.3333 1 d D U P A 1
O6X O 0.3806(11) 0.6963(17) 0.5647(13) 0.089(4) Uani 0.3333 1 d D U P A 1
O7X O 0.2834(13) 0.613(2) 0.3254(13) 0.076(5) Uani 0.3333 1 d D U P A 1
O8X O 0.3799(11) 0.6973(17) 0.3159(12) 0.092(5) Uani 0.3333 1 d D U P A 1
O9X O 0.5014(16) 0.605(3) 0.7084(17) 0.094(7) Uani 0.3333 1 d D U P A 1
C1X C 0.3100(16) 0.678(3) 0.5121(19) 0.076(5) Uani 0.3333 1 d D U P A 1
C2X C 0.2456(12) 0.748(2) 0.5078(14) 0.093(5) Uani 0.3333 1 d DG U P A 1
C3X C 0.1698(13) 0.7488(19) 0.4434(12) 0.101(6) Uani 0.3333 1 d G U P A 1
H1 H 0.157067 0.705375 0.399097 0.121 Uiso 0.3333 1 calc R U P A 1
C4X C 0.1127(9) 0.8134(18) 0.4438(11) 0.105(6) Uani 0.3333 1 d DG U P A 1
H2 H 0.060873 0.814009 0.399745 0.126 Uiso 0.3333 1 calc R U P A 1
C5X C 0.1313(9) 0.8769(17) 0.5086(13) 0.098(5) Uani 0.3333 1 d DG U P A 1
C6X C 0.2070(10) 0.8760(17) 0.5730(11) 0.105(6) Uani 0.3333 1 d DG U P A 1
H3 H 0.219773 0.919419 0.617263 0.127 Uiso 0.3333 1 calc R U P A 1
C7X C 0.2642(9) 0.8114(19) 0.5726(12) 0.097(6) Uani 0.3333 1 d G U P A 1
H4 H 0.315968 0.810785 0.616616 0.117 Uiso 0.3333 1 calc R U P A 1
C8X C 0.0701(14) 0.941(2) 0.5153(19) 0.088(6) Uani 0.3333 1 d D U P A 1
C9X C 0.000000 0.885(5) 0.500000 0.104(7) Uani 0.3333 2 d DS TU P A 1
N1X N 0.000000 0.781(6) 0.500000 0.114(9) Uani 0.1667 2 d DS TU P A 1
O10X O -0.007(4) 0.731(5) 0.446(3) 0.141(14) Uiso 0.1667 1 d D U P A 1
C10X C 0.3107(16) 0.678(3) 0.298(2) 0.072(5) Uani 0.3333 1 d D U P A 1
C11X C 0.2457(11) 0.7466(16) 0.2377(12) 0.092(5) Uani 0.3333 1 d DG U P A 1
C12X C 0.2595(9) 0.8180(18) 0.1921(13) 0.106(6) Uani 0.3333 1 d G U P A 1
H5 H 0.310270 0.822723 0.197519 0.127 Uiso 0.3333 1 calc R U P A 1
C13X C 0.1990(11) 0.8826(16) 0.1385(12) 0.107(6) Uani 0.3333 1 d DG U P A 1
H6 H 0.208488 0.931375 0.107335 0.128 Uiso 0.3333 1 calc R U P A 1
C14X C 0.1247(10) 0.8757(16) 0.1305(12) 0.102(6) Uani 0.3333 1 d DG U P A 1
C15X C 0.1109(10) 0.8043(17) 0.1761(13) 0.104(6) Uani 0.3333 1 d DG U P A 1
H7 H 0.060142 0.799589 0.170672 0.125 Uiso 0.3333 1 calc R U P A 1
C16X C 0.1714(13) 0.7397(17) 0.2297(12) 0.100(6) Uani 0.3333 1 d G U P A 1
H8 H 0.161924 0.690936 0.260857 0.120 Uiso 0.3333 1 calc R U P A 1
C17X C 0.0553(16) 0.940(3) 0.0706(18) 0.098(7) Uani 0.3333 1 d D U P A 1
C18X C 0.000000 0.881(5) 0.000000 0.107(7) Uani 0.3333 2 d DS TU P A 1
N2X N 0.000000 0.776(6) 0.000000 0.105(9) Uani 0.1667 2 d DS TU P A 1
O11X O -0.043(3) 0.729(5) 0.019(3) 0.125(13) Uiso 0.1667 1 d D U P A 1
Zr1Y Zr 0.4267(3) 0.500000 0.5730(3) 0.0426(8) Uani 0.3333 2 d DS TU P B 2
Zr2Y Zr 0.41060(17) 0.63947(17) 0.41071(18) 0.0640(7) Uani 0.3333 1 d . U P B 2
O1Y O 0.3899(15) 0.500000 0.4455(13) 0.051(5) Uani 0.3333 2 d DS TU P B 2
O2Y O 0.439(2) 0.500000 0.365(3) 0.064(5) Uani 0.3333 2 d DS TU P B 2
O3Y O 0.465(2) 0.3583(17) 0.538(2) 0.082(5) Uani 0.3333 1 d . U P B 2
O4Y O 0.407(2) 0.808(3) 0.409(2) 0.153(10) Uani 0.3333 1 d . U P B 2
O5Y O 0.3242(12) 0.6109(17) 0.5384(13) 0.070(4) Uani 0.3333 1 d D U P B 2
O6Y O 0.3156(11) 0.6975(17) 0.4341(13) 0.081(4) Uani 0.3333 1 d D U P B 2
O7Y O 0.5675(12) 0.6970(17) 0.6871(11) 0.081(4) Uani 0.3333 1 d D U P B 2
O8Y O 0.4597(12) 0.6130(18) 0.6731(12) 0.069(4) Uani 0.3333 1 d D U P B 2
O9Y O 0.2882(18) 0.610(3) 0.2907(17) 0.088(7) Uani 0.3333 1 d . U P B 2
C1Y C 0.300(2) 0.681(3) 0.4880(19) 0.074(5) Uani 0.3333 1 d D U P B 2
C2Y C 0.238(2) 0.747(3) 0.494(2) 0.093(5) Uani 0.3333 1 d DG U P B 2
C3Y C 0.194(2) 0.817(3) 0.432(2) 0.103(6) Uani 0.3333 1 d G U P B 2
H9 H 0.201528 0.814396 0.387808 0.124 Uiso 0.3333 1 calc R U P B 2
C4Y C 0.1420(9) 0.889(2) 0.4318(11) 0.110(6) Uani 0.3333 1 d DG U P B 2
H10 H 0.118477 0.941249 0.391779 0.132 Uiso 0.3333 1 calc R U P B 2
C5Y C 0.1246(9) 0.8829(16) 0.4921(12) 0.099(5) Uani 0.3333 1 d DG U P B 2
C6Y C 0.1643(9) 0.8111(18) 0.5532(12) 0.107(6) Uani 0.3333 1 d DG U P B 2
H11 H 0.152373 0.806906 0.594395 0.128 Uiso 0.3333 1 calc R U P B 2
C7Y C 0.2214(9) 0.7455(13) 0.5538(13) 0.101(6) Uani 0.3333 1 d G U P B 2
H12 H 0.249590 0.698439 0.596749 0.122 Uiso 0.3333 1 calc R U P B 2
C8Y C 0.0526(16) 0.941(3) 0.4802(19) 0.090(6) Uani 0.3333 1 d D U P B 2
C9Y C 0.000000 0.885(5) 0.500000 0.104(7) Uani 0.3333 2 d DS TU P B 2
N1Y N 0.000000 0.777(6) 0.500000 0.113(9) Uani 0.1667 2 d DS TU P B 2
O10Y O -0.049(3) 0.748(5) 0.427(2) 0.137(13) Uiso 0.1667 1 d D U P B 2
C10Y C 0.511(2) 0.680(4) 0.699(3) 0.073(5) Uani 0.3333 1 d D U P B 2
C11Y C 0.5103(10) 0.7497(19) 0.7629(10) 0.093(5) Uani 0.3333 1 d DG U P B 2
C12Y C 0.5731(10) 0.817(2) 0.8075(12) 0.100(6) Uani 0.3333 1 d G U P B 2
H13 H 0.616311 0.818323 0.798518 0.120 Uiso 0.3333 1 calc R U P B 2
C13Y C 0.5743(12) 0.881(2) 0.8637(9) 0.107(6) Uani 0.3333 1 d DG U P B 2
H14 H 0.617748 0.926654 0.893235 0.128 Uiso 0.3333 1 calc R U P B 2
C14Y C 0.5116(13) 0.8793(16) 0.8777(9) 0.099(5) Uani 0.3333 1 d DG U P B 2
C15Y C 0.4480(12) 0.8125(19) 0.8342(9) 0.109(6) Uani 0.3333 1 d DG U P B 2
H15 H 0.405157 0.811361 0.843776 0.130 Uiso 0.3333 1 calc R U P B 2
C16Y C 0.4472(14) 0.7474(15) 0.7767(9) 0.098(5) Uani 0.3333 1 d G U P B 2
H16 H 0.403905 0.701637 0.746997 0.118 Uiso 0.3333 1 calc R U P B 2
C17Y C 0.5202(19) 0.941(3) 0.9468(16) 0.094(6) Uani 0.3333 1 d D U P B 2
C18Y C 0.500000 0.888(5) 1.000000 0.100(7) Uani 0.3333 2 d DS TU P B 2
N2Y N 0.500000 0.783(5) 1.000000 0.111(9) Uani 0.1667 2 d DS TU P B 2
O11Y O 0.562(3) 0.742(5) 1.012(4) 0.141(13) Uiso 0.1667 1 d D U P B 2
Zr1Z Zr 0.5737(3) 0.500000 0.6460(3) 0.0445(9) Uani 0.3333 2 d DS TU P B 3
Zr2Z Zr 0.41051(17) 0.63935(18) 0.49977(14) 0.0644(7) Uani 0.3333 1 d . U P B 3
O1Z O 0.361(4) 0.500000 0.420(4) 0.042(8) Uani 0.3333 2 d DS TU P B 3
O2Z O 0.4490(15) 0.500000 0.562(3) 0.064(5) Uani 0.3333 2 d DS TU P B 3
O3Z O 0.4741(19) 0.6393(15) 0.4322(11) 0.066(5) Uani 0.3333 1 d . U P B 3
O4Z O 0.410(2) 0.806(3) 0.4988(18) 0.149(9) Uani 0.3333 1 d . U P B 3
O5Z O 0.3120(12) 0.6956(17) 0.3818(12) 0.090(5) Uani 0.3333 1 d D U P B 3
O6Z O 0.3247(13) 0.6113(19) 0.2860(12) 0.071(5) Uani 0.3333 1 d D U P B 3
O7Z O 0.4306(13) 0.6966(17) 0.6188(11) 0.086(4) Uani 0.3333 1 d . U P B 3
O8Z O 0.5409(13) 0.613(2) 0.7141(13) 0.075(5) Uani 0.3333 1 d . U P B 3
O9Z O 0.286(2) 0.607(3) 0.497(2) 0.104(8) Uani 0.3333 1 d . U P B 3
C1Z C 0.297(2) 0.680(3) 0.3108(16) 0.074(5) Uani 0.3333 1 d D U P B 3
C2Z C 0.2323(13) 0.7449(18) 0.2429(8) 0.097(5) Uani 0.3333 1 d DG U P B 3
C3Z C 0.2306(15) 0.745(2) 0.1713(8) 0.101(6) Uani 0.3333 1 d G U P B 3
H17 H 0.264790 0.699383 0.163906 0.122 Uiso 0.3333 1 calc R U P B 3
C4Z C 0.1807(13) 0.810(2) 0.1113(8) 0.106(6) Uani 0.3333 1 d DG U P B 3
H18 H 0.179611 0.808606 0.062423 0.128 Uiso 0.3333 1 calc R U P B 3
C5Z C 0.1314(11) 0.8774(15) 0.1227(9) 0.104(6) Uani 0.3333 1 d DG U P B 3
C6Z C 0.1329(10) 0.8777(18) 0.1942(9) 0.105(6) Uani 0.3333 1 d DG U P B 3
H19 H 0.099199 0.923903 0.202019 0.126 Uiso 0.3333 1 calc R U P B 3
C7Z C 0.1836(9) 0.8103(14) 0.2543(9) 0.105(6) Uani 0.3333 1 d G U P B 3
H20 H 0.184276 0.809865 0.303058 0.126 Uiso 0.3333 1 calc R U P B 3
C8Z C 0.0712(18) 0.942(3) 0.0545(16) 0.100(7) Uani 0.3333 1 d D U P B 3
C9Z C 0.000000 0.887(5) 0.000000 0.106(7) Uani 0.3333 2 d DS TU P B 3
N1Z N 0.000000 0.781(6) 0.000000 0.104(9) Uani 0.1667 2 d DS TU P B 3
O10Z O -0.023(4) 0.746(5) 0.047(3) 0.134(14) Uiso 0.1667 1 d D U P B 3
C10Z C 0.490(2) 0.677(4) 0.692(3) 0.074(5) Uani 0.3333 1 d D U P B 3
C11Z C 0.4948(13) 0.7455(19) 0.7576(8) 0.092(5) Uani 0.3333 1 d DG U P B 3
C12Z C 0.5582(15) 0.746(2) 0.8339(8) 0.102(6) Uani 0.3333 1 d G U P B 3
H21 H 0.601003 0.698631 0.848558 0.123 Uiso 0.3333 1 calc R U P B 3
C13Z C 0.5586(14) 0.817(3) 0.8894(13) 0.110(6) Uani 0.3333 1 d DG U P B 3
H22 H 0.603531 0.821278 0.940426 0.132 Uiso 0.3333 1 calc R U P B 3
C14Z C 0.4932(14) 0.8795(19) 0.8697(10) 0.099(5) Uani 0.3333 1 d DG U P B 3
C15Z C 0.4297(13) 0.878(2) 0.7934(11) 0.109(6) Uani 0.3333 1 d DG U P B 3
H23 H 0.385041 0.921310 0.779993 0.131 Uiso 0.3333 1 calc R U P B 3
C16Z C 0.4314(16) 0.814(2) 0.7369(11) 0.099(6) Uani 0.3333 1 d G U P B 3
H24 H 0.389512 0.816710 0.683983 0.119 Uiso 0.3333 1 calc R U P B 3
C17Z C 0.4841(19) 0.940(3) 0.9308(14) 0.091(6) Uani 0.3333 1 d D U P B 3
C18Z C 0.500000 0.881(4) 1.000000 0.101(7) Uani 0.3333 2 d DS TU P B 3
N2Z N 0.500000 0.774(5) 1.000000 0.109(9) Uani 0.1667 2 d DS TU P B 3
O11Z O 0.567(3) 0.742(5) 1.055(3) 0.142(14) Uiso 0.1667 1 d D U P B 3
C1F C 0.541(5) 0.827(6) 0.539(5) 0.113(12) Uiso 0.2 1 d . U P A -1
C2F C 0.476(7) 0.829(7) 0.513(7) 0.119(13) Uiso 0.17 1 d . U P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
O3X Zr1X O3X 100.9(11) . 4_565
O3X Zr1X O7X 81.0(9) . 4_565
O3X Zr1X O7X 143.6(11) 4_565 4_565
O3X Zr1X O7X 143.6(11) . .
O3X Zr1X O7X 81.0(9) 4_565 .
O7X Zr1X O7X 77.0(13) 4_565 .
O3X Zr1X O5X 145.6(12) . .
O3X Zr1X O5X 81.7(10) 4_565 .
O7X Zr1X O5X 117.0(9) 4_565 .
O7X Zr1X O5X 70.9(9) . .
O3X Zr1X O5X 81.7(10) . 4_565
O3X Zr1X O5X 145.6(12) 4_565 4_565
O7X Zr1X O5X 70.9(9) 4_565 4_565
O7X Zr1X O5X 117.0(9) . 4_565
O5X Zr1X O5X 77.8(13) . 4_565
O3X Zr1X O2X 63.5(9) . 3_666
O3X Zr1X O2X 63.5(9) 4_565 3_666
O7X Zr1X O2X 86.2(9) 4_565 3_666
O7X Zr1X O2X 86.2(9) . 3_666
O5X Zr1X O2X 141.1(7) . 3_666
O5X Zr1X O2X 141.1(7) 4_565 3_666
O3X Zr1X O1X 68.4(12) . .
O3X Zr1X O1X 68.4(12) 4_565 .
O7X Zr1X O1X 141.2(7) 4_565 .
O7X Zr1X O1X 141.2(7) . .
O5X Zr1X O1X 81.2(12) . .
O5X Zr1X O1X 81.2(12) 4_565 .
O2X Zr1X O1X 100.2(17) 3_666 .
O3X Zr1X Zr2X 85.8(7) . 2_656
O3X Zr1X Zr2X 33.1(8) 4_565 2_656
O7X Zr1X Zr2X 112.4(7) 4_565 2_656
O7X Zr1X Zr2X 76.3(6) . 2_656
O5X Zr1X Zr2X 110.5(7) . 2_656
O5X Zr1X Zr2X 166.5(7) 4_565 2_656
O2X Zr1X Zr2X 31.5(3) 3_666 2_656
O1X Zr1X Zr2X 89.3(13) . 2_656
O3X Zr1X Zr2X 33.1(8) . 3_666
O3X Zr1X Zr2X 85.8(7) 4_565 3_666
O7X Zr1X Zr2X 76.3(6) 4_565 3_666
O7X Zr1X Zr2X 112.4(7) . 3_666
O5X Zr1X Zr2X 166.5(7) . 3_666
O5X Zr1X Zr2X 110.5(7) 4_565 3_666
O2X Zr1X Zr2X 31.5(3) 3_666 3_666
O1X Zr1X Zr2X 89.3(12) . 3_666
Zr2X Zr1X Zr2X 59.44(13) 2_656 3_666
O3X Zr1X Zr2X 33.9(8) . 4_565
O3X Zr1X Zr2X 86.6(7) 4_565 4_565
O7X Zr1X Zr2X 110.4(6) 4_565 4_565
O7X Zr1X Zr2X 166.2(6) . 4_565
O5X Zr1X Zr2X 113.4(7) . 4_565
O5X Zr1X Zr2X 76.7(6) 4_565 4_565
O2X Zr1X Zr2X 82.9(8) 3_666 4_565
O1X Zr1X Zr2X 34.8(7) . 4_565
Zr2X Zr1X Zr2X 90.02(17) 2_656 4_565
Zr2X Zr1X Zr2X 60.30(14) 3_666 4_565
O3X Zr1X Zr2X 86.6(7) . .
O3X Zr1X Zr2X 33.9(8) 4_565 .
O7X Zr1X Zr2X 166.2(6) 4_565 .
O7X Zr1X Zr2X 110.4(6) . .
O5X Zr1X Zr2X 76.7(6) . .
O5X Zr1X Zr2X 113.4(7) 4_565 .
O2X Zr1X Zr2X 82.9(8) 3_666 .
O1X Zr1X Zr2X 34.8(7) . .
Zr2X Zr1X Zr2X 60.30(14) 2_656 .
Zr2X Zr1X Zr2X 90.02(17) 3_666 .
Zr2X Zr1X Zr2X 60.02(18) 4_565 .
O1X Zr2X O2X 60.6(15) . .
O1X Zr2X O4X 148.1(13) . .
O2X Zr2X O4X 151.2(11) . .
O1X Zr2X O3X 74.9(15) . 4_565
O2X Zr2X O3X 99.5(12) . 4_565
O4X Zr2X O3X 90.6(9) . 4_565
O1X Zr2X O3X 107.6(16) . 3_666
O2X Zr2X O3X 71.3(11) . 3_666
O4X Zr2X O3X 89.9(9) . 3_666
O3X Zr2X O3X 63.2(8) 4_565 3_666
O1X Zr2X O6X 76.9(13) . .
O2X Zr2X O6X 136.0(11) . .
O4X Zr2X O6X 72.3(9) . .
O3X Zr2X O6X 78.1(9) 4_565 .
O3X Zr2X O6X 137.3(8) 3_666 .
O1X Zr2X O8X 137.9(13) . 2_656
O2X Zr2X O8X 83.6(10) . 2_656
O4X Zr2X O8X 70.9(9) . 2_656
O3X Zr2X O8X 136.8(9) 4_565 2_656
O3X Zr2X O8X 77.7(9) 3_666 2_656
O6X Zr2X O8X 128.0(8) . 2_656
O1X Zr2X O9X 78.6(17) . .
O2X Zr2X O9X 83.9(14) . .
O4X Zr2X O9X 102.1(11) . .
O3X Zr2X O9X 146.9(9) 4_565 .
O3X Zr2X O9X 145.6(10) 3_666 .
O6X Zr2X O9X 77.0(9) . .
O8X Zr2X O9X 76.2(8) 2_656 .
O1X Zr2X C1F 149(2) . .
O2X Zr2X C1F 126(2) . .
O4X Zr2X C1F 32(2) . .
O3X Zr2X C1F 74.4(18) 4_565 .
O3X Zr2X C1F 58.2(19) 3_666 .
O6X Zr2X C1F 95.8(19) . .
O8X Zr2X C1F 69.6(19) 2_656 .
O9X Zr2X C1F 130(2) . .
O1X Zr2X Zr2X 32.7(11) . 4_565
O2X Zr2X Zr2X 27.9(8) . 4_565
O4X Zr2X Zr2X 178.3(8) . 4_565
O3X Zr2X Zr2X 88.4(5) 4_565 4_565
O3X Zr2X Zr2X 88.4(5) 3_666 4_565
O6X Zr2X Zr2X 108.8(6) . 4_565
O8X Zr2X Zr2X 109.0(5) 2_656 4_565
O9X Zr2X Zr2X 79.4(8) . 4_565
C1F Zr2X Zr2X 146.5(18) . 4_565
O1X Zr2X Zr1X 89.2(13) . 2_656
O2X Zr2X Zr1X 37.2(10) . 2_656
O4X Zr2X Zr1X 118.3(8) . 2_656
O3X Zr2X Zr1X 85.5(7) 4_565 2_656
O3X Zr2X Zr1X 35.3(5) 3_666 2_656
O6X Zr2X Zr1X 160.7(6) . 2_656
O8X Zr2X Zr1X 71.2(5) 2_656 2_656
O9X Zr2X Zr1X 113.6(8) . 2_656
C1F Zr2X Zr1X 89.3(18) . 2_656
Zr2X Zr2X Zr1X 60.28(7) 4_565 2_656
O1X Zr2X Zr1X 39.0(14) . .
O2X Zr2X Zr1X 81.7(9) . .
O4X Zr2X Zr1X 119.7(8) . .
O3X Zr2X Zr1X 36.2(5) 4_565 .
O3X Zr2X Zr1X 86.4(7) 3_666 .
O6X Zr2X Zr1X 70.8(5) . .
O8X Zr2X Zr1X 161.1(6) 2_656 .
O9X Zr2X Zr1X 113.8(7) . .
C1F Zr2X Zr1X 110.3(18) . .
Zr2X Zr2X Zr1X 59.99(9) 4_565 .
Zr1X Zr2X Zr1X 89.98(17) 2_656 .
O2X O1X Zr2X 57.3(11) . 4_565
O2X O1X Zr2X 57.3(11) . .
Zr2X O1X Zr2X 115(2) 4_565 .
O2X O1X Zr1X 120(3) . .
Zr2X O1X Zr1X 106.2(17) 4_565 .
Zr2X O1X Zr1X 106.2(17) . .
O1X O2X Zr2X 62.1(8) . 4_565
O1X O2X Zr2X 62.1(8) . .
Zr2X O2X Zr2X 124.2(17) 4_565 .
O1X O2X Zr1X 140(2) . 2_656
Zr2X O2X Zr1X 111.3(11) 4_565 2_656
Zr2X O2X Zr1X 111.3(11) . 2_656
Zr2X O3X Zr2X 116.7(8) 4_565 3_666
Zr2X O3X Zr1X 110.0(12) 4_565 .
Zr2X O3X Zr1X 111.6(13) 3_666 .
C1F O4X Zr2X 103(3) . .
C1X O5X Zr1X 129(2) . .
C1X O6X Zr2X 135.4(18) . .
C10X O7X Zr1X 126.4(19) . .
C10X O8X Zr2X 134.7(18) . 2_656
O5X C1X O6X 128(3) . .
O5X C1X C2X 113(2) . .
O6X C1X C2X 119(2) . .
C3X C2X C7X 120.0 . .
C3X C2X C1X 122.8(17) . .
C7X C2X C1X 117.2(17) . .
C2X C3X C4X 120.0 . .
C2X C3X H1 120.0 . .
C4X C3X H1 120.0 . .
C3X C4X C5X 120.0 . .
C3X C4X H2 120.0 . .
C5X C4X H2 120.0 . .
C6X C5X C4X 120.0 . .
C6X C5X C8X 117.5(12) . .
C4X C5X C8X 122.2(12) . .
C7X C6X C5X 120.0 . .
C7X C6X H3 120.0 . .
C5X C6X H3 120.0 . .
C6X C7X C2X 120.0 . .
C6X C7X H4 120.0 . .
C2X C7X H4 120.0 . .
C9X C8X C8X 120(2) . 4_575
C9X C8X C5X 116(2) . .
C8X C8X C5X 122.5(15) 4_575 .
N1X C9X C8X 120(2) . 2_556
N1X C9X C8X 120(2) . .
C8X C9X C8X 121(4) 2_556 .
O10X N1X O10X 116(8) 2_556 .
O10X N1X C9X 122(4) 2_556 .
O10X N1X C9X 122(4) . .
O7X C10X O8X 131(3) . .
O7X C10X C11X 110(2) . .
O8X C10X C11X 118(2) . .
C12X C11X C16X 120.0 . .
C12X C11X C10X 121.5(17) . .
C16X C11X C10X 118.5(17) . .
C13X C12X C11X 120.0 . .
C13X C12X H5 120.0 . .
C11X C12X H5 120.0 . .
C12X C13X C14X 120.0 . .
C12X C13X H6 120.0 . .
C14X C13X H6 120.0 . .
C15X C14X C13X 120.0 . .
C15X C14X C17X 117.3(13) . .
C13X C14X C17X 122.6(13) . .
C16X C15X C14X 120.0 . .
C16X C15X H7 120.0 . .
C14X C15X H7 120.0 . .
C15X C16X C11X 120.0 . .
C15X C16X H8 120.0 . .
C11X C16X H8 120.0 . .
C18X C17X C17X 121(2) . 4_575
C18X C17X C14X 114(2) . .
C17X C17X C14X 122.5(15) 4_575 .
N2X C18X C17X 121(2) . .
N2X C18X C17X 121(2) . 2
C17X C18X C17X 119(4) . 2
O11X N2X O11X 121(7) 2 .
O11X N2X C18X 119(4) 2 .
O11X N2X C18X 119(4) . .
O3Y Zr1Y O3Y 109.9(14) 4_565 .
O3Y Zr1Y O8Y 76.3(10) 4_565 .
O3Y Zr1Y O8Y 143.3(12) . .
O3Y Zr1Y O1Y 67.4(10) 4_565 .
O3Y Zr1Y O1Y 67.4(10) . .
O8Y Zr1Y O1Y 140.5(6) . .
O8Y Zr1Y O1Y 140.5(6) 4_565 .
O3Y Zr1Y O5Y 78.2(9) 4_565 .
O3Y Zr1Y O5Y 144.2(12) . .
O8Y Zr1Y O5Y 72.1(8) . .
O8Y Zr1Y O5Y 118.7(7) 4_565 .
O1Y Zr1Y O5Y 85.6(8) . .
O5Y Zr1Y O5Y 76.6(11) 4_565 .
O3Y Zr1Y Zr2Y 36.1(10) 4_565 .
O3Y Zr1Y Zr2Y 90.7(8) . .
O8Y Zr1Y Zr2Y 109.3(5) . .
O8Y Zr1Y Zr2Y 165.4(5) 4_565 .
O1Y Zr1Y Zr2Y 31.9(2) . .
O5Y Zr1Y Zr2Y 112.1(6) 4_565 .
O5Y Zr1Y Zr2Y 75.8(5) . .
O2Y Zr1Y Zr2Y 92.4(15) 3_666 .
Zr2Y Zr1Y Zr2Y 59.86(11) 2_656 .
Zr2Y Zr1Y Zr2Y 89.99(11) 3_666 .
Zr2Y Zr1Y Zr2Y 60.18(11) 4_565 .
O1Y Zr2Y O2Y 64.3(18) . .
O3Y Zr2Y O2Y 74.9(10) 3_666 .
O1Y Zr2Y O4Y 151.2(12) . .
O3Y Zr2Y O4Y 90.7(12) 3_666 .
O2Y Zr2Y O4Y 144.5(18) . .
O1Y Zr2Y O6Y 83.5(10) . .
O3Y Zr2Y O6Y 140.3(9) 3_666 .
O2Y Zr2Y O6Y 139.1(13) . .
O4Y Zr2Y O6Y 70.0(11) . .
O3Y Zr2Y O6Y 75.3(10) 4_565 .
O1Y Zr2Y O9Y 85.7(10) . .
O3Y Zr2Y O9Y 144.6(12) 3_666 .
O2Y Zr2Y O9Y 78.7(11) . .
O4Y Zr2Y O9Y 97.5(13) . .
O3Y Zr2Y O9Y 143.7(11) 4_565 .
O6Y Zr2Y O9Y 74.1(10) . .
O7Y Zr2Y O9Y 75.1(10) 2_656 .
O1Y Zr2Y Zr1Y 36.1(6) . .
O3Y Zr2Y Zr1Y 90.8(9) 3_666 .
O2Y Zr2Y Zr1Y 92.6(16) . .
O4Y Zr2Y Zr1Y 120.4(10) . .
O3Y Zr2Y Zr1Y 36.4(5) 4_565 .
O6Y Zr2Y Zr1Y 71.7(5) . .
O7Y Zr2Y Zr1Y 162.1(5) 2_656 .
O9Y Zr2Y Zr1Y 113.8(8) . .
Zr2Y Zr2Y Zr1Y 60.16(11) 2_656 .
Zr1Y Zr2Y Zr1Y 90.01(11) 2_656 .
Zr2Y O1Y Zr2Y 123.1(15) 4_565 .
Zr2Y O1Y Zr1Y 112.0(6) 4_565 .
Zr2Y O1Y Zr1Y 112.0(6) . .
Zr2Y O3Y Zr1Y 109.7(13) 3_666 .
C2F O4Y Zr2Y 97(3) . .
C1Y O5Y Zr1Y 128.3(17) . .
C1Y O6Y Zr2Y 134.0(18) . .
C10Y O8Y Zr1Y 128.5(18) . .
O5Y C1Y O6Y 129(3) . .
O5Y C1Y C2Y 110(2) . .
O6Y C1Y C2Y 121(2) . .
C3Y C2Y C7Y 117(3) . .
C3Y C2Y C1Y 117(3) . .
C7Y C2Y C1Y 126(2) . .
C4Y C3Y C2Y 124(3) . .
C4Y C3Y H9 117.9 . .
C2Y C3Y H9 118.1 . .
C3Y C4Y C5Y 117.5(17) . .
C3Y C4Y H10 121.3 . .
C5Y C4Y H10 121.3 . .
C4Y C5Y C6Y 120.0 . .
C4Y C5Y C8Y 116.8(12) . .
C6Y C5Y C8Y 122.2(12) . .
C7Y C6Y C5Y 120.0 . .
C7Y C6Y H11 120.0 . .
C5Y C6Y H11 120.0 . .
C6Y C7Y C2Y 121.2(14) . .
C6Y C7Y H12 119.4 . .
C2Y C7Y H12 119.4 . .
C9Y C8Y C5Y 117(2) . .
C8Y C8Y C5Y 119.4(15) 4_575 .
N1Y C9Y C8Y 119(2) . .
C8Y C9Y C8Y 121(4) 2_556 .
O10Y N1Y C9Y 106(3) . .
O10Y N1Y C9Y 106(3) 2_556 .
O8Y C10Y O7Y 131(3) . .
O8Y C10Y C11Y 113(2) . .
O7Y C10Y C11Y 115(2) . .
C12Y C11Y C16Y 118.9(13) . .
C12Y C11Y C10Y 119.7(15) . .
C16Y C11Y C10Y 121.4(19) . .
C11Y C12Y C13Y 121.7(15) . .
C11Y C12Y H13 119.1 . .
C13Y C12Y H13 119.1 . .
C12Y C13Y C14Y 119.6(13) . .
C12Y C13Y H14 120.2 . .
C14Y C13Y H14 120.2 . .
C15Y C14Y C13Y 120.0 . .
C15Y C14Y C17Y 122.1(12) . .
C13Y C14Y C17Y 117.5(12) . .
C16Y C15Y C14Y 120.0 . .
C16Y C15Y H15 120.0 . .
C14Y C15Y H15 120.0 . .
C15Y C16Y C11Y 119.7(12) . .
C15Y C16Y H16 120.2 . .
C11Y C16Y H16 120.2 . .
C18Y C17Y C14Y 118(2) . .
C17Y C17Y C14Y 121.3(15) 4_575 .
N2Y C18Y C17Y 117(2) . .
C17Y C18Y C17Y 125(4) 2_657 .
O11Y N2Y O11Y 131(7) 2_657 .
O11Y N2Y C18Y 115(3) 2_657 .
O11Y N2Y C18Y 115(3) . .
O3Z Zr1Z O8Z 140.0(11) 3_666 .
O3Z Zr1Z O8Z 76.0(10) 2_656 .
O6Z Zr1Z O8Z 71.6(9) 2_656 .
O6Z Zr1Z O8Z 118.3(8) 3_666 .
O3Z Zr1Z O2Z 63.0(10) 3_666 .
O3Z Zr1Z O2Z 63.0(10) 2_656 .
O6Z Zr1Z O2Z 141.4(6) 2_656 .
O6Z Zr1Z O2Z 141.4(6) 3_666 .
O8Z Zr1Z O2Z 84.3(11) . .
O8Z Zr1Z O2Z 84.3(11) 4_565 .
O1Z Zr1Z O2Z 109(2) 3_666 .
O3Z Zr1Z Zr2Z 86.2(6) 3_666 .
O3Z Zr1Z Zr2Z 30.6(8) 2_656 .
O6Z Zr1Z Zr2Z 110.3(6) 2_656 .
O6Z Zr1Z Zr2Z 165.9(6) 3_666 .
O8Z Zr1Z Zr2Z 75.7(6) . .
O8Z Zr1Z Zr2Z 112.7(6) 4_565 .
O1Z Zr1Z Zr2Z 94.5(17) 3_666 .
O2Z Zr1Z Zr2Z 32.6(4) . .
Zr2Z Zr1Z Zr2Z 90.07(13) 3_666 .
Zr2Z Zr1Z Zr2Z 59.95(12) 2_656 .
Zr2Z Zr1Z Zr2Z 59.95(10) 4_565 .
O3Z Zr2Z O2Z 69.0(8) 2_656 .
O3Z Zr2Z O4Z 90.4(11) 2_656 .
O2Z Zr2Z O4Z 149.1(14) . .
O3Z Zr2Z O1Z 115.0(16) 2_656 .
O2Z Zr2Z O1Z 69.2(19) . .
O4Z Zr2Z O1Z 141.7(18) . .
O3Z Zr2Z O3Z 66.9(9) 2_656 .
O2Z Zr2Z O3Z 101.9(11) . .
O4Z Zr2Z O3Z 89.9(11) . .
O1Z Zr2Z O3Z 75.9(11) . .
O3Z Zr2Z O5Z 142.9(9) 2_656 .
O2Z Zr2Z O5Z 138.4(11) . .
O4Z Zr2Z O5Z 71.2(10) . .
O1Z Zr2Z O5Z 71.4(17) . .
O3Z Zr2Z O5Z 80.7(9) . .
O3Z Zr2Z O7Z 75.8(10) 2_656 .
O2Z Zr2Z O7Z 80.6(13) . .
O4Z Zr2Z O7Z 71.9(11) . .
O1Z Zr2Z O7Z 139.5(13) . .
O3Z Zr2Z O7Z 138.3(9) . .
O5Z Zr2Z O7Z 124.7(8) . .
O3Z Zr2Z O9Z 144.2(11) 2_656 .
O2Z Zr2Z O9Z 86.4(11) . .
O4Z Zr2Z O9Z 99.5(13) . .
O1Z Zr2Z O9Z 76.9(13) . .
O3Z Zr2Z O9Z 146.5(11) . .
O5Z Zr2Z O9Z 72.3(11) . .
O7Z Zr2Z O9Z 74.8(10) . .
O3Z Zr2Z Zr1Z 34.8(5) 2_656 .
O2Z Zr2Z Zr1Z 34.4(7) . .
O4Z Zr2Z Zr1Z 120.4(9) . .
O1Z Zr2Z Zr1Z 94.3(16) . .
O3Z Zr2Z Zr1Z 86.1(6) . .
O5Z Zr2Z Zr1Z 162.5(5) . .
O7Z Zr2Z Zr1Z 72.7(5) . .
O9Z Zr2Z Zr1Z 115.3(9) . .
Zr2Z Zr2Z Zr1Z 59.74(13) 2_656 .
Zr1Z Zr2Z Zr1Z 89.93(13) 2_656 .
Zr2Z Zr2Z Zr1Z 60.03(5) 4_565 .
Zr2Z O2Z Zr2Z 117(2) 4_565 .
Zr2Z O2Z Zr1Z 113.1(7) 4_565 .
Zr2Z O2Z Zr1Z 113.1(7) . .
Zr2Z O3Z Zr2Z 113.1(9) 2_656 .
Zr1Z O3Z Zr2Z 104.1(14) 2_656 .
C1Z O5Z Zr2Z 132.5(18) . .
C10Z O7Z Zr2Z 129.7(19) . .
C10Z O8Z Zr1Z 130(2) . .
O6Z C1Z O5Z 129(3) . .
O6Z C1Z C2Z 111(2) . .
O5Z C1Z C2Z 120(2) . .
C3Z C2Z C7Z 120.0(10) . .
C3Z C2Z C1Z 118.1(13) . .
C7Z C2Z C1Z 121.4(17) . .
C2Z C3Z C4Z 121.2(14) . .
C2Z C3Z H17 119.4 . .
C4Z C3Z H17 119.4 . .
C5Z C4Z C3Z 119.1(12) . .
C5Z C4Z H18 120.4 . .
C3Z C4Z H18 120.4 . .
C4Z C5Z C6Z 120.0 . .
C4Z C5Z C8Z 119.3(13) . .
C6Z C5Z C8Z 120.4(13) . .
C7Z C6Z C5Z 120.0 . .
C7Z C6Z H19 120.0 . .
C5Z C6Z H19 120.0 . .
C6Z C7Z C2Z 119.6(10) . .
C6Z C7Z H20 120.2 . .
C2Z C7Z H20 120.2 . .
C9Z C8Z C5Z 116(2) . .
C8Z C8Z C5Z 122.9(15) 4_575 .
N1Z C9Z C8Z 119(2) . .
O10Z N1Z O10Z 140(7) 2 .
O10Z N1Z C9Z 110(3) 2 .
O10Z N1Z C9Z 110(3) . .
O8Z C10Z O7Z 131(3) . .
O8Z C10Z C11Z 113(3) . .
O7Z C10Z C11Z 116(3) . .
C12Z C11Z C16Z 119.9(10) . .
C12Z C11Z C10Z 124(2) . .
C16Z C11Z C10Z 116(2) . .
C13Z C12Z C11Z 119.5(13) . .
C13Z C12Z H21 120.2 . .
C11Z C12Z H21 120.2 . .
C12Z C13Z C14Z 120.1(13) . .
C12Z C13Z H22 119.9 . .
C14Z C13Z H22 119.9 . .
C13Z C14Z C15Z 120.0 . .
C13Z C14Z C17Z 122.0(13) . .
C15Z C14Z C17Z 117.6(13) . .
C16Z C15Z C14Z 120.0 . .
C16Z C15Z H23 120.0 . .
C14Z C15Z H23 120.0 . .
C15Z C16Z C11Z 120.2(12) . .
C15Z C16Z H24 119.9 . .
C11Z C16Z H24 119.9 . .
C18Z C17Z C14Z 115(2) . .
C17Z C17Z C14Z 120.6(16) 4_575 .
N2Z C18Z C17Z 121(2) . .
C17Z C18Z C17Z 118(4) 2_657 .
O11Z N2Z O11Z 143(7) 2_657 .
O11Z N2Z C18Z 109(3) 2_657 .
O11Z N2Z C18Z 109(3) . .
O4X C1F Zr2X 45(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1X O3X 2.200(15) .
Zr1X O3X 2.200(15) 4_565
Zr1X O7X 2.29(2) 4_565
Zr1X O7X 2.29(2) .
Zr1X O5X 2.23(2) .
Zr1X O5X 2.23(2) 4_565
Zr1X O2X 2.29(4) 3_666
Zr1X O1X 2.30(5) .
Zr1X Zr2X 3.536(5) 2_656
Zr1X Zr2X 3.536(5) 3_666
Zr1X Zr2X 3.505(8) 4_565
Zr1X Zr2X 3.505(9) .
Zr2X O1X 2.08(3) .
Zr2X O2X 1.983(15) .
Zr2X O4X 2.07(3) .
Zr2X O3X 2.08(3) 4_565
Zr2X O3X 2.08(3) 3_666
Zr2X O6X 2.258(18) .
Zr2X O8X 2.274(19) 2_656
Zr2X O9X 2.35(3) .
Zr2X C1F 2.85(8) .
Zr2X Zr2X 3.506(5) 4_565
O1X O2X 2.05(6) .
O4X C1F 1.54(10) .
O5X C1X 1.23(3) .
O6X C1X 1.27(3) .
O7X C10X 1.23(3) .
O8X C10X 1.25(3) .
C1X C2X 1.51(3) .
C2X C3X 1.3900 .
C2X C7X 1.3900 .
C3X C4X 1.3900 .
C3X H1 0.9500 .
C4X C5X 1.3900 .
C4X H2 0.9500 .
C5X C6X 1.3900 .
C5X C8X 1.509(19) .
C6X C7X 1.3900 .
C6X H3 0.9500 .
C7X H4 0.9500 .
C8X C9X 1.44(3) .
C8X C8X 1.49(6) 4_575
C9X N1X 1.31(4) .
N1X O10X 1.19(3) 2_556
N1X O10X 1.19(3) .
C10X C11X 1.51(3) .
C11X C12X 1.3900 .
C11X C16X 1.3900 .
C12X C13X 1.3900 .
C12X H5 0.9500 .
C13X C14X 1.3900 .
C13X H6 0.9500 .
C14X C15X 1.3900 .
C14X C17X 1.518(19) .
C15X C16X 1.3900 .
C15X H7 0.9500 .
C16X H8 0.9500 .
C17X C18X 1.47(3) .
C17X C17X 1.51(7) 4_575
C18X N2X 1.32(4) .
N2X O11X 1.22(3) 2
N2X O11X 1.22(3) .
Zr1Y O3Y 2.187(18) 4_565
Zr1Y O3Y 2.187(18) .
Zr1Y O8Y 2.25(2) .
Zr1Y O8Y 2.25(2) 4_565
Zr1Y O1Y 2.23(2) .
Zr1Y O5Y 2.26(2) 4_565
Zr1Y O5Y 2.26(2) .
Zr1Y O2Y 2.29(4) 3_666
Zr1Y Zr2Y 3.520(5) 2_656
Zr1Y Zr2Y 3.520(5) 3_666
Zr1Y Zr2Y 3.514(5) 4_565
Zr1Y Zr2Y 3.514(5) .
Zr2Y O1Y 2.003(14) .
Zr2Y O3Y 2.12(3) 3_666
Zr2Y O2Y 2.17(4) .
Zr2Y O4Y 2.13(4) .
Zr2Y O3Y 2.17(4) 4_565
Zr2Y O6Y 2.255(18) .
Zr2Y O7Y 2.286(17) 2_656
Zr2Y O9Y 2.41(3) .
Zr2Y Zr2Y 3.509(6) 2_656
Zr2Y Zr2Y 3.523(4) 4_565
O4Y C2F 1.82(12) .
O5Y C1Y 1.23(3) .
O6Y C1Y 1.26(3) .
O7Y C10Y 1.26(3) .
O8Y C10Y 1.22(3) .
C1Y C2Y 1.52(3) .
C2Y C3Y 1.3900 .
C2Y C7Y 1.37(4) .
C3Y C4Y 1.37(4) .
C3Y H9 0.9500 .
C4Y C5Y 1.3900 .
C4Y H10 0.9500 .
C5Y C6Y 1.3900 .
C5Y C8Y 1.506(19) .
C6Y C7Y 1.3900 .
C6Y H11 0.9500 .
C7Y H12 0.9500 .
C8Y C9Y 1.46(3) .
C8Y C8Y 1.48(6) 4_575
C9Y N1Y 1.36(4) .
N1Y O10Y 1.31(3) .
N1Y O10Y 1.31(3) 2_556
C10Y C11Y 1.54(3) .
C11Y C12Y 1.3900 .
C11Y C16Y 1.39(3) .
C12Y C13Y 1.36(3) .
C12Y H13 0.9500 .
C13Y C14Y 1.3900 .
C13Y H14 0.9500 .
C14Y C15Y 1.3900 .
C14Y C17Y 1.500(19) .
C15Y C16Y 1.3900 .
C15Y H15 0.9500 .
C16Y H16 0.9500 .
C17Y C18Y 1.45(3) .
C17Y C17Y 1.49(7) 4_575
C18Y N2Y 1.33(4) .
N2Y O11Y 1.24(3) 2_657
N2Y O11Y 1.24(3) .
Zr1Z O3Z 2.212(17) 3_666
Zr1Z O3Z 2.212(17) 2_656
Zr1Z O6Z 2.25(2) 2_656
Zr1Z O6Z 2.25(2) 3_666
Zr1Z O8Z 2.26(3) .
Zr1Z O8Z 2.26(3) 4_565
Zr1Z O1Z 2.23(4) 3_666
Zr1Z O2Z 2.16(3) .
Zr1Z Zr2Z 3.503(7) 3_666
Zr1Z Zr2Z 3.503(7) 2_656
Zr1Z Zr2Z 3.523(4) 4_565
Zr1Z Zr2Z 3.523(4) .
Zr2Z O3Z 1.97(3) 2_656
Zr2Z O2Z 2.06(2) .
Zr2Z O4Z 2.10(3) .
Zr2Z O1Z 2.23(5) .
Zr2Z O3Z 2.23(3) .
Zr2Z O5Z 2.266(19) .
Zr2Z O7Z 2.284(18) .
Zr2Z O9Z 2.44(3) .
Zr2Z Zr2Z 3.511(6) 2_656
Zr2Z Zr2Z 3.520(4) 4_565
O5Z C1Z 1.29(3) .
O6Z C1Z 1.25(3) .
O7Z C10Z 1.34(5) .
O8Z C10Z 1.17(6) .
C1Z C2Z 1.54(3) .
C2Z C3Z 1.3900 .
C2Z C7Z 1.37(3) .
C3Z C4Z 1.36(3) .
C3Z H17 0.9500 .
C4Z C5Z 1.3900 .
C4Z H18 0.9500 .
C5Z C6Z 1.3900 .
C5Z C8Z 1.51(2) .
C6Z C7Z 1.3900 .
C6Z H19 0.9500 .
C7Z H20 0.9500 .
C8Z C9Z 1.45(3) .
C8Z C8Z 1.46(7) 4_575
C9Z N1Z 1.35(4) .
N1Z O10Z 1.28(3) 2
N1Z O10Z 1.28(3) .
C10Z C11Z 1.53(3) .
C11Z C12Z 1.3900 .
C11Z C16Z 1.40(4) .
C12Z C13Z 1.41(3) .
C12Z H21 0.9500 .
C13Z C14Z 1.3900 .
C13Z H22 0.9500 .
C14Z C15Z 1.3900 .
C14Z C17Z 1.509(19) .
C15Z C16Z 1.3900 .
C15Z H23 0.9500 .
C16Z H24 0.9500 .
C17Z C18Z 1.44(3) .
C17Z C17Z 1.51(7) 4_575
C18Z N2Z 1.35(4) .
N2Z O11Z 1.29(3) 2_657
N2Z O11Z 1.29(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zr1X O5X C1X O6X -5(7) . .
Zr1X O5X C1X C2X 172(2) . .
Zr2X O6X C1X O5X 7(8) . .
Zr2X O6X C1X C2X -169(2) . .
O5X C1X C2X C3X -11(5) . .
O6X C1X C2X C3X 166(3) . .
O5X C1X C2X C7X 167(3) . .
O6X C1X C2X C7X -15(5) . .
C7X C2X C3X C4X 0.0 . .
C1X C2X C3X C4X 179(3) . .
C2X C3X C4X C5X 0.0 . .
C3X C4X C5X C6X 0.0 . .
C3X C4X C5X C8X -175(3) . .
C4X C5X C6X C7X 0.0 . .
C8X C5X C6X C7X 175(3) . .
C5X C6X C7X C2X 0.0 . .
C3X C2X C7X C6X 0.0 . .
C1X C2X C7X C6X -179(3) . .
C6X C5X C8X C9X -125(2) . .
C4X C5X C8X C9X 49(3) . .
C6X C5X C8X C8X 71.3(19) . 4_575
C4X C5X C8X C8X -114.1(15) . 4_575
C8X C8X C9X N1X 180.001(4) 4_575 .
C5X C8X C9X N1X 16(3) . .
C8X C8X C9X C8X 0.003(3) 4_575 2_556
C5X C8X C9X C8X -164(3) . 2_556
C8X C9X N1X O10X -79(4) 2_556 2_556
C8X C9X N1X O10X 101(4) . 2_556
C8X C9X N1X O10X 101(4) 2_556 .
C8X C9X N1X O10X -79(4) . .
Zr1X O7X C10X O8X 3(8) . .
Zr1X O7X C10X C11X -172.7(18) . .
Zr2X O8X C10X O7X -5(8) 2_656 .
Zr2X O8X C10X C11X 171(2) 2_656 .
O7X C10X C11X C12X -173(3) . .
O8X C10X C11X C12X 11(5) . .
O7X C10X C11X C16X 9(5) . .
O8X C10X C11X C16X -167(3) . .
C16X C11X C12X C13X 0.0 . .
C10X C11X C12X C13X -178(3) . .
C11X C12X C13X C14X 0.0 . .
C12X C13X C14X C15X 0.0 . .
C12X C13X C14X C17X -177(3) . .
C13X C14X C15X C16X 0.0 . .
C17X C14X C15X C16X 177(2) . .
C14X C15X C16X C11X 0.0 . .
C12X C11X C16X C15X 0.0 . .
C10X C11X C16X C15X 178(3) . .
C15X C14X C17X C18X -76(3) . .
C13X C14X C17X C18X 102(2) . .
C15X C14X C17X C17X 122.5(12) . 4_575
C13X C14X C17X C17X -60(2) . 4_575
C17X C17X C18X N2X 180.000(12) 4_575 .
C14X C17X C18X N2X 18(3) . .
C17X C17X C18X C17X 0.000(13) 4_575 2
C14X C17X C18X C17X -162(3) . 2
C17X C18X N2X O11X -89(4) . 2
C17X C18X N2X O11X 91(4) 2 2
C17X C18X N2X O11X 91(4) . .
C17X C18X N2X O11X -89(4) 2 .
Zr1Y O5Y C1Y O6Y 13(7) . .
Zr1Y O5Y C1Y C2Y -171(2) . .
Zr2Y O6Y C1Y O5Y -15(7) . .
Zr2Y O6Y C1Y C2Y 170(2) . .
O5Y C1Y C2Y C3Y -169(4) . .
O6Y C1Y C2Y C3Y 7(6) . .
O5Y C1Y C2Y C7Y 12(6) . .
O6Y C1Y C2Y C7Y -172(4) . .
C7Y C2Y C3Y C4Y 6(6) . .
C1Y C2Y C3Y C4Y -174(3) . .
C2Y C3Y C4Y C5Y -8(5) . .
C3Y C4Y C5Y C6Y 5(2) . .
C3Y C4Y C5Y C8Y -164(3) . .
C4Y C5Y C6Y C7Y 0.0 . .
C8Y C5Y C6Y C7Y 169(2) . .
C5Y C6Y C7Y C2Y -2(2) . .
C3Y C2Y C7Y C6Y -1(5) . .
C1Y C2Y C7Y C6Y 179(3) . .
C4Y C5Y C8Y C9Y 135(2) . .
C6Y C5Y C8Y C9Y -34(3) . .
C4Y C5Y C8Y C8Y -69.1(17) . 4_575
C6Y C5Y C8Y C8Y 122.0(10) . 4_575
C8Y C8Y C9Y N1Y 180.002(16) 4_575 .
C5Y C8Y C9Y N1Y -24(3) . .
C8Y C8Y C9Y C8Y 0.003(14) 4_575 2_556
C5Y C8Y C9Y C8Y 156(3) . 2_556
C8Y C9Y N1Y O10Y 94(3) 2_556 .
C8Y C9Y N1Y O10Y -86(3) . .
C8Y C9Y N1Y O10Y -86(3) 2_556 2_556
C8Y C9Y N1Y O10Y 94(3) . 2_556
Zr1Y O8Y C10Y O7Y -13(9) . .
Zr1Y O8Y C10Y C11Y 174.3(19) . .
Zr2Y O7Y C10Y O8Y 18(9) 2_656 .
Zr2Y O7Y C10Y C11Y -169(2) 2_656 .
O8Y C10Y C11Y C12Y 169(3) . .
O7Y C10Y C11Y C12Y -6(6) . .
O8Y C10Y C11Y C16Y -12(6) . .
O7Y C10Y C11Y C16Y 174(3) . .
C16Y C11Y C12Y C13Y -0.5(17) . .
C10Y C11Y C12Y C13Y 179(4) . .
C11Y C12Y C13Y C14Y 0(3) . .
C12Y C13Y C14Y C15Y -0.1(18) . .
C12Y C13Y C14Y C17Y 172(3) . .
C13Y C14Y C15Y C16Y 0.0 . .
C17Y C14Y C15Y C16Y -172.3(19) . .
C14Y C15Y C16Y C11Y -0.1(13) . .
C12Y C11Y C16Y C15Y 0.4(11) . .
C10Y C11Y C16Y C15Y -179(3) . .
C15Y C14Y C17Y C18Y 41(3) . .
C13Y C14Y C17Y C18Y -131.7(19) . .
C15Y C14Y C17Y C17Y -117.2(12) . 4_575
C13Y C14Y C17Y C17Y 70.4(17) . 4_575
C17Y C17Y C18Y N2Y 180.00(3) 4_575 .
C14Y C17Y C18Y N2Y 21(3) . .
C17Y C17Y C18Y C17Y 0.00(3) 4_575 2_657
C14Y C17Y C18Y C17Y -159(3) . 2_657
C17Y C18Y N2Y O11Y 55(4) 2_657 2_657
C17Y C18Y N2Y O11Y -125(4) . 2_657
C17Y C18Y N2Y O11Y -125(4) 2_657 .
C17Y C18Y N2Y O11Y 55(4) . .
Zr1Z O6Z C1Z O5Z -10(8) 2_656 .
Zr1Z O6Z C1Z C2Z 174.5(17) 2_656 .
Zr2Z O5Z C1Z O6Z 15(8) . .
Zr2Z O5Z C1Z C2Z -169(2) . .
O6Z C1Z C2Z C3Z -20(5) . .
O5Z C1Z C2Z C3Z 164(3) . .
O6Z C1Z C2Z C7Z 168(3) . .
O5Z C1Z C2Z C7Z -8(5) . .
C7Z C2Z C3Z C4Z -0.1(16) . .
C1Z C2Z C3Z C4Z -173(3) . .
C2Z C3Z C4Z C5Z 1(3) . .
C3Z C4Z C5Z C6Z -1(2) . .
C3Z C4Z C5Z C8Z -175(3) . .
C4Z C5Z C6Z C7Z 0.0 . .
C8Z C5Z C6Z C7Z 174(2) . .
C5Z C6Z C7Z C2Z 0.6(17) . .
C3Z C2Z C7Z C6Z -0.6(13) . .
C1Z C2Z C7Z C6Z 172(2) . .
C4Z C5Z C8Z C9Z 80(3) . .
C6Z C5Z C8Z C9Z -94(2) . .
C4Z C5Z C8Z C8Z -118.4(17) . 4_575
C6Z C5Z C8Z C8Z 67.5(17) . 4_575
C8Z C8Z C9Z N1Z 180.004(8) 4_575 .
C5Z C8Z C9Z N1Z -18(3) . .
C8Z C8Z C9Z C8Z 0.007(12) 4_575 2
C5Z C8Z C9Z C8Z 162(3) . 2
C8Z C9Z N1Z O10Z -88(4) . 2
C8Z C9Z N1Z O10Z 92(4) 2 2
C8Z C9Z N1Z O10Z 92(4) . .
C8Z C9Z N1Z O10Z -88(4) 2 .
Zr1Z O8Z C10Z O7Z 7(9) . .
Zr1Z O8Z C10Z C11Z -173.5(18) . .
Zr2Z O7Z C10Z O8Z -13(8) . .
Zr2Z O7Z C10Z C11Z 168(2) . .
O8Z C10Z C11Z C12Z 10(6) . .
O7Z C10Z C11Z C12Z -171(2) . .
O8Z C10Z C11Z C16Z -173(4) . .
O7Z C10Z C11Z C16Z 7(5) . .
C16Z C11Z C12Z C13Z -1(2) . .
C10Z C11Z C12Z C13Z 176(4) . .
C11Z C12Z C13Z C14Z 5(4) . .
C12Z C13Z C14Z C15Z -5(3) . .
C12Z C13Z C14Z C17Z 168(3) . .
C13Z C14Z C15Z C16Z 0.0 . .
C17Z C14Z C15Z C16Z -173(3) . .
C14Z C15Z C16Z C11Z 4(3) . .
C12Z C11Z C16Z C15Z -4(4) . .
C10Z C11Z C16Z C15Z 179(3) . .
C13Z C14Z C17Z C18Z -47(4) . .
C15Z C14Z C17Z C18Z 126(2) . .
C13Z C14Z C17Z C17Z 114(2) . 4_575
C15Z C14Z C17Z C17Z -73(2) . 4_575
C17Z C17Z C18Z N2Z 180.00(3) 4_575 .
C14Z C17Z C18Z N2Z -19(3) . .
C17Z C17Z C18Z C17Z 0.00(3) 4_575 2_657
C14Z C17Z C18Z C17Z 161(3) . 2_657
C17Z C18Z N2Z O11Z 123(3) 2_657 2_657
C17Z C18Z N2Z O11Z -57(3) . 2_657
C17Z C18Z N2Z O11Z -57(3) 2_657 .
C17Z C18Z N2Z O11Z 123(3) . .
