#------------------------------------------------------------------------------
#$Date: 2019-11-03 15:18:52 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/86/4128657.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_4128657
loop_
_publ_author_name
'Chen, Zhijie'
'Li, Penghao'
'Wang, Xingjie'
'Otake, Ken-Ichi'
'Zhang, Xuan'
'Robison, Lee'
'Atilgan, Ahmet'
'Islamoglu, Timur'
'Hall, Morgan G.'
'Peterson, Gregory W.'
'Stoddart, J. Fraser'
'Farha, Omar K.'
_publ_section_title
;
 Ligand-Directed Reticular Synthesis of Catalytically Active Missing
 Zirconium-Based Metal-Organic Frameworks.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12229
_journal_page_last               12235
_journal_paper_doi               10.1021/jacs.9b06179
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C198 H114 O36 Zr6'
_chemical_formula_weight         3616.21
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-09 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.036(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   28.130(3)
_cell_length_b                   16.7348(18)
_cell_length_c                   28.174(3)
_cell_measurement_reflns_used    9600
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.21
_cell_volume                     11482(2)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      275(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46590
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        23.356
_diffrn_reflns_theta_max         23.356
_diffrn_reflns_theta_min         0.836
_diffrn_source                   'MoK\a I\mS microfocus source with MX Optics'
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6520
_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    0.523
_exptl_crystal_description       block
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         16946
_refine_ls_number_restraints     1934
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.1876
_refine_ls_R_factor_gt           0.1259
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3410
_refine_ls_wR_factor_ref         0.3909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8806
_reflns_number_total             16946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b06179_si_003.cif
_cod_data_source_block           NU-1601
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               4128657
_shelx_shelxl_version_number     2018/3
_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
C1 C 0.6665(2) 0.4242(3) 0.33338(19) 0.0659(14) Uani 1 1 d . U . . .
H1 H 0.666816 0.365615 0.333453 0.079 Uiso 1 1 calc R U . . .
C2 C 0.6957(2) 0.4597(3) 0.30471(19) 0.0651(14) Uani 1 1 d . U . . .
C3 C 0.7196(2) 0.4178(4) 0.2801(2) 0.0812(16) Uani 1 1 d . U . . .
H3 H 0.719073 0.362218 0.280265 0.097 Uiso 1 1 calc R U . . .
C4 C 0.7449(3) 0.4577(4) 0.2546(2) 0.0922(18) Uani 1 1 d . U . . .
C5 C 0.7710(4) 0.4114(5) 0.2294(3) 0.110(2) Uani 1 1 d . U . . .
C6 C 0.7538(8) 0.4179(12) 0.1721(8) 0.146(5) Uani 0.5 1 d . U P A 5
H6 H 0.725486 0.453622 0.151604 0.176 Uiso 0.5 1 calc R U P A 5
C7 C 0.7749(8) 0.3771(13) 0.1446(8) 0.152(6) Uani 0.5 1 d . U P A 5
H7 H 0.763376 0.385958 0.107834 0.183 Uiso 0.5 1 calc R U P A 5
C8 C 0.8173(6) 0.3181(8) 0.1783(6) 0.172(4) Uani 1 1 d . U . . .
C9 C 0.8283(10) 0.3041(13) 0.2305(10) 0.168(7) Uani 0.5 1 d . U P A 5
H9 H 0.851063 0.261666 0.250084 0.202 Uiso 0.5 1 calc R U P A 5
C10 C 0.8060(9) 0.3526(13) 0.2555(8) 0.143(6) Uani 0.5 1 d . U P A 5
H10 H 0.816253 0.342820 0.291941 0.171 Uiso 0.5 1 calc R U P A 5
C11 C 0.8455(6) 0.2695(7) 0.1537(6) 0.180(4) Uani 1 1 d . U . . .
C12 C 0.8886(12) 0.2268(16) 0.1858(12) 0.199(8) Uani 0.5 1 d . U P B 5
H12 H 0.903851 0.227661 0.223656 0.239 Uiso 0.5 1 calc R U P B 5
C13 C 0.9136(9) 0.1744(12) 0.1579(9) 0.155(6) Uani 0.5 1 d . U P B 5
H13 H 0.943360 0.140785 0.178033 0.186 Uiso 0.5 1 calc R U P B 5
C14 C 0.8906(6) 0.1803(7) 0.1058(5) 0.174(4) Uani 1 1 d . U . . .
C15 C 0.8415(10) 0.2218(15) 0.0684(10) 0.184(8) Uani 0.5 1 d . U P B 5
H15 H 0.825173 0.217353 0.030481 0.221 Uiso 0.5 1 calc R U P B 5
C16 C 0.8213(11) 0.2675(15) 0.0931(10) 0.192(8) Uani 0.5 1 d . U P B 5
H16 H 0.790928 0.299321 0.071511 0.231 Uiso 0.5 1 calc R U P B 5
C17 C 0.6960(2) 0.4593(3) 0.39130(19) 0.0649(13) Uani 1 1 d . U . . .
C18 C 0.7201(2) 0.4173(3) 0.4397(2) 0.0787(16) Uani 1 1 d . U . . .
H18 H 0.719668 0.361706 0.439114 0.094 Uiso 1 1 calc R U . . .
C19 C 0.7453(2) 0.4578(3) 0.4899(2) 0.0929(18) Uani 1 1 d . U . . .
C20 C 0.7707(3) 0.4105(5) 0.5407(3) 0.109(2) Uani 1 1 d . U . . .
C21 C 0.8082(8) 0.3533(11) 0.5513(7) 0.137(5) Uani 0.5 1 d . U P C 5
H21 H 0.818721 0.343791 0.525339 0.164 Uiso 0.5 1 calc R U P C 5
C22 C 0.8323(9) 0.3072(13) 0.5989(8) 0.156(6) Uani 0.5 1 d . U P C 5
H22 H 0.857551 0.267810 0.603339 0.187 Uiso 0.5 1 calc R U P C 5
C23 C 0.8198(5) 0.3189(7) 0.6386(4) 0.164(4) Uani 1 1 d . U . . .
C24 C 0.7790(8) 0.3767(12) 0.6306(7) 0.147(6) Uani 0.5 1 d . U P C 5
H24 H 0.769952 0.386748 0.657576 0.176 Uiso 0.5 1 calc R U P C 5
C25 C 0.7534(8) 0.4175(11) 0.5805(7) 0.143(5) Uani 0.5 1 d . U P C 5
H25 H 0.723763 0.450563 0.572680 0.171 Uiso 0.5 1 calc R U P C 5
C26 C 0.8463(5) 0.2672(6) 0.6918(4) 0.177(4) Uani 1 1 d . U . . .
C27 C 0.8890(9) 0.2187(11) 0.7039(8) 0.197(8) Uani 0.5 1 d D U P D 5
H27 H 0.903360 0.213911 0.680607 0.236 Uiso 0.5 1 calc R U P D 5
C28 C 0.9110(7) 0.1755(10) 0.7533(6) 0.153(6) Uani 0.5 1 d D U P D 5
H28 H 0.940300 0.141463 0.761652 0.184 Uiso 0.5 1 calc R U P D 5
C29 C 0.8941(4) 0.1793(6) 0.7874(4) 0.162(4) Uani 1 1 d D U . . .
C30 C 0.8502(7) 0.2283(11) 0.7745(8) 0.186(8) Uani 0.5 1 d D U P D 5
H30 H 0.837961 0.229532 0.799610 0.223 Uiso 0.5 1 calc R U P D 5
C31 C 0.8227(9) 0.2749(11) 0.7299(8) 0.192(7) Uani 0.5 1 d D U P D 5
H31 H 0.793165 0.307470 0.723250 0.230 Uiso 0.5 1 calc R U P D 5
C40 C 0.4498(7) 0.3518(11) 0.1927(8) 0.144(6) Uani 0.5 1 d . U P E 4
H40 H 0.476120 0.340967 0.182920 0.173 Uiso 0.5 1 calc R U P E 4
C39 C 0.3994(9) 0.3052(12) 0.1681(8) 0.151(6) Uani 0.5 1 d . U P E 4
H39 H 0.394384 0.265549 0.142846 0.181 Uiso 0.5 1 calc R U P E 4
C37 C 0.3715(8) 0.3765(13) 0.2215(8) 0.154(6) Uani 0.5 1 d . U P E 4
H37 H 0.344768 0.387733 0.230660 0.184 Uiso 0.5 1 calc R U P E 4
C36 C 0.4203(7) 0.4162(12) 0.2472(7) 0.141(5) Uani 0.5 1 d . U P E 4
H36 H 0.428151 0.448067 0.277259 0.170 Uiso 0.5 1 calc R U P E 4
C46 C 0.3009(12) 0.2178(17) 0.1206(12) 0.201(9) Uani 0.5 1 d . U P F 4
H46 H 0.328953 0.208946 0.112852 0.242 Uiso 0.5 1 calc R U P F 4
C45 C 0.2499(9) 0.1651(15) 0.0910(10) 0.164(7) Uani 0.5 1 d . U P F 4
H45 H 0.244809 0.126242 0.065237 0.197 Uiso 0.5 1 calc R U P F 4
C43 C 0.2256(8) 0.2300(16) 0.1560(9) 0.179(7) Uani 0.5 1 d . U P F 4
H43 H 0.203602 0.225987 0.171930 0.215 Uiso 0.5 1 calc R U P F 4
C42 C 0.2684(11) 0.2781(16) 0.1748(11) 0.200(8) Uani 0.5 1 d . U P F 4
H42 H 0.273977 0.316590 0.200890 0.239 Uiso 0.5 1 calc R U P F 4
C32 C 0.6090(2) 0.4580(3) 0.30464(19) 0.0684(14) Uani 1 1 d . U . . .
C33 C 0.5596(3) 0.4180(4) 0.2792(2) 0.0831(17) Uani 1 1 d . U . . .
H33 H 0.559576 0.362450 0.278460 0.100 Uiso 1 1 calc R U . . .
C34 C 0.5100(2) 0.4580(3) 0.2548(2) 0.0907(18) Uani 1 1 d . U . . .
C35 C 0.4595(3) 0.4107(5) 0.2297(3) 0.103(2) Uani 1 1 d . U . . .
C38 C 0.3609(5) 0.3176(8) 0.1804(5) 0.167(4) Uani 1 1 d . U . . .
C41 C 0.3084(5) 0.2711(9) 0.1540(6) 0.188(4) Uani 1 1 d . U . . .
C44 C 0.2154(5) 0.1816(7) 0.1061(6) 0.177(4) Uani 1 1 d . U . . .
C47 C 0.9194(4) 0.1257(6) 0.0790(4) 0.116(2) Uiso 1 1 d . U . . .
C48 C 0.9208(4) 0.1292(5) 0.8413(3) 0.110(2) Uiso 1 1 d . U . . .
C49 C 0.1584(3) 0.1277(5) 0.0790(3) 0.105(2) Uiso 1 1 d . U . . .
C6B C 0.7434(8) 0.3541(12) 0.1907(8) 0.142(5) Uani 0.5 1 d . U P A 4
H6B H 0.706679 0.346018 0.179922 0.170 Uiso 0.5 1 calc R U P A 4
C7B C 0.7655(10) 0.3071(13) 0.1662(9) 0.162(6) Uani 0.5 1 d . U P A 4
H7B H 0.744195 0.267806 0.141272 0.194 Uiso 0.5 1 calc R U P A 4
C9B C 0.8498(7) 0.3706(12) 0.2232(7) 0.267(6) Uani 1 1 d . U . A 4
H9B H 0.887258 0.375010 0.235849 0.320 Uiso 1 1 calc R U . A 4
C10B C 0.8267(9) 0.4155(13) 0.2484(8) 0.153(6) Uani 0.5 1 d . U P A 4
H10B H 0.848932 0.448302 0.277983 0.184 Uiso 0.5 1 calc R U P A 4
C16B C 0.8164(13) 0.2194(14) 0.1166(10) 0.210(9) Uani 0.5 1 d . U P B 4
H16B H 0.779426 0.213652 0.105800 0.252 Uiso 0.5 1 calc R U P B 4
C15B C 0.8414(10) 0.1674(13) 0.0889(9) 0.161(7) Uani 0.5 1 d . U P B 4
H15B H 0.821199 0.129749 0.061988 0.194 Uiso 0.5 1 calc R U P B 4
C13B C 0.9243(11) 0.2368(13) 0.1493(9) 0.201(8) Uani 0.5 1 d . U P B 4
H13B H 0.961626 0.242285 0.161668 0.241 Uiso 0.5 1 calc R U P B 4
C12B C 0.9000(12) 0.2801(14) 0.1706(9) 0.205(9) Uani 0.5 1 d . U P B 4
H12B H 0.920178 0.318050 0.197270 0.246 Uiso 0.5 1 calc R U P B 4
C21B C 0.8263(8) 0.4157(12) 0.5805(7) 0.139(5) Uani 0.5 1 d . U P C 4
H21B H 0.848789 0.448442 0.573426 0.166 Uiso 0.5 1 calc R U P C 4
C22B C 0.8489(8) 0.3765(13) 0.6280(7) 0.155(6) Uani 0.5 1 d . U P C 4
H22B H 0.884945 0.387777 0.654683 0.187 Uiso 0.5 1 calc R U P C 4
C24B C 0.7662(9) 0.3052(13) 0.5985(8) 0.163(6) Uani 0.5 1 d . U P C 4
H24B H 0.745513 0.265551 0.602921 0.195 Uiso 0.5 1 calc R U P C 4
C25B C 0.7435(8) 0.3523(11) 0.5510(7) 0.147(6) Uani 0.5 1 d . U P C 4
H25B H 0.707013 0.343071 0.524642 0.176 Uiso 0.5 1 calc R U P C 4
C27B C 0.9069(10) 0.2775(12) 0.7325(8) 0.199(8) Uani 0.5 1 d D U P D 4
H27B H 0.929079 0.312454 0.726619 0.239 Uiso 0.5 1 calc R U P D 4
C28B C 0.9258(9) 0.2331(11) 0.7772(8) 0.190(8) Uani 0.5 1 d D U P D 4
H28B H 0.962708 0.237999 0.803548 0.228 Uiso 0.5 1 calc R U P D 4
C30B C 0.8431(7) 0.1714(10) 0.7519(6) 0.167(7) Uani 0.5 1 d D U P D 4
H30B H 0.821521 0.135479 0.757984 0.201 Uiso 0.5 1 calc R U P D 4
C31B C 0.8198(10) 0.2174(11) 0.7033(8) 0.203(9) Uani 0.5 1 d D U P D 4
H31B H 0.782592 0.210737 0.678262 0.244 Uiso 0.5 1 calc R U P D 4
C40B C 0.4206(8) 0.4172(12) 0.1746(8) 0.156(6) Uani 0.5 1 d . U P E 5
H40B H 0.427527 0.451400 0.152791 0.187 Uiso 0.5 1 calc R U P E 5
C39B C 0.3699(9) 0.3730(13) 0.1499(8) 0.167(7) Uani 0.5 1 d . U P E 5
H39B H 0.343456 0.381964 0.113448 0.200 Uiso 0.5 1 calc R U P E 5
C37B C 0.4017(9) 0.3048(12) 0.2337(9) 0.160(6) Uani 0.5 1 d . U P E 5
H37B H 0.397632 0.265497 0.254733 0.192 Uiso 0.5 1 calc R U P E 5
C36B C 0.4493(7) 0.3514(12) 0.2559(8) 0.144(6) Uani 0.5 1 d . U P E 5
H36B H 0.476249 0.340584 0.291883 0.173 Uiso 0.5 1 calc R U P E 5
C46B C 0.2716(10) 0.2686(14) 0.0917(9) 0.195(8) Uani 0.5 1 d . U P F 5
H46B H 0.281920 0.296006 0.069565 0.234 Uiso 0.5 1 calc R U P F 5
C45B C 0.2277(9) 0.2298(15) 0.0704(9) 0.187(8) Uani 0.5 1 d . U P F 5
H45B H 0.203505 0.231526 0.032744 0.225 Uiso 0.5 1 calc R U P F 5
C43B C 0.2478(8) 0.1684(13) 0.1547(9) 0.161(7) Uani 0.5 1 d . U P F 5
H43B H 0.241397 0.127925 0.173517 0.193 Uiso 0.5 1 calc R U P F 5
C42B C 0.2995(11) 0.2215(16) 0.1834(12) 0.205(9) Uani 0.5 1 d . U P F 5
H42B H 0.323560 0.217688 0.221005 0.246 Uiso 0.5 1 calc R U P F 5
Zr1X Zr 0.96399(7) 0.10575(10) 0.03597(6) 0.0683(6) Uani 0.3333 1 d D U P G 1
Zr2X Zr 0.91322(10) 0.000000 -0.08703(9) 0.0411(5) Uani 0.3333 2 d DS TU P G 1
O1X O 0.9566(8) 0.0920(12) 0.1096(7) 0.127(6) Uiso 0.3333 1 d . U P G 1
O2X O 0.8859(8) 0.1324(11) 0.0173(8) 0.136(6) Uiso 0.3333 1 d . U P G 1
O3X O 0.9198(8) 0.0699(9) 0.8393(5) 0.098(5) Uiso 0.3333 1 d . U P H 1
O4X O 0.9627(12) 0.174(2) 0.8881(12) 0.282(13) Uiso 0.3333 1 d . U P H 1
O5X O 0.1575(4) 0.0798(5) 0.0992(4) 0.050(2) Uiso 0.3333 1 d . U P I 1
O6X O 0.1238(6) 0.1527(9) 0.0229(7) 0.108(4) Uiso 0.3333 1 d . U P I 1
O7X O 0.9665(6) 0.2339(9) 0.0348(6) 0.129(5) Uiso 0.3333 1 d . U P G 1
O8X O 0.925(2) 0.000000 -0.0054(8) 0.166(4) Uiso 0.3333 2 d DS U P G 1
O9X O 1.0060(5) 0.000000 0.0856(6) 0.166(4) Uiso 1 2 d DS U P G 1
O10X O 0.9551(5) 0.1082(8) -0.0456(5) 0.083(2) Uiso 0.3333 1 d D U P G 1
Zr1Y Zr 0.96391(7) 0.10558(10) -0.07226(8) 0.0700(6) Uani 0.3333 1 d D U P G 2
Zr2Y Zr 0.91294(9) 0.000000 -0.00010(9) 0.0415(5) Uani 0.3333 2 d DS TU P G 2
O1Y O 0.9861(8) 0.1397(10) 0.8757(6) 0.114(5) Uiso 0.3333 1 d . U P H 2
O2Y O 0.8966(5) 0.0853(8) 0.8443(5) 0.072(3) Uiso 0.3333 1 d . U P H 2
O3Y O 0.1599(4) 0.0745(7) 0.0650(6) 0.066(3) Uiso 0.3333 1 d . U P I 2
O4Y O 0.1218(9) 0.1622(13) 0.0949(8) 0.158(7) Uiso 0.3333 1 d . U P I 2
O5Y O 0.8973(4) 0.0804(6) 0.0556(4) 0.059(2) Uiso 0.3333 1 d . U P G 2
O6Y O 0.9740(9) 0.1546(10) 0.0970(7) 0.131(5) Uiso 0.3333 1 d . U P G 2
O7Y O 0.9673(7) 0.2349(10) -0.0667(7) 0.138(5) Uiso 0.3333 1 d . U P G 2
O8Y O 0.9922(7) 0.000000 0.0603(8) 0.166(4) Uiso 0.3333 2 d DS U P G 2
O9Y O 0.9105(15) 0.000000 -0.0861(13) 0.166(4) Uiso 0.3333 2 d DS U P G 2
O10Y O 0.9560(5) 0.1063(7) -0.0002(6) 0.083(2) Uiso 0.3333 1 d D U P G 2
Zr1Z Zr 0.92795(8) 0.10595(10) -0.03591(7) 0.0700(6) Uani 0.3333 1 d D U P G 3
Zr2Z Zr 0.99915(11) 0.000000 0.08711(11) 0.0492(6) Uani 0.3333 2 d DS TU P G 3
O1Z O 0.1343(11) 0.1247(16) 0.1135(10) 0.080(7) Uiso 0.1667 1 d . U P I 3
O2Z O 0.1515(10) 0.0971(15) 0.0418(10) 0.068(6) Uiso 0.1667 1 d . U P I 3
O3Z O 0.9164(13) 0.1708(18) 0.0351(12) 0.230(10) Uiso 0.3333 1 d . U P G 3
O4Z O 0.9316(7) 0.0716(8) 0.0916(7) 0.086(4) Uiso 0.3333 1 d . U P G 3
O5Z O 0.9481(5) 0.0854(8) 0.8435(4) 0.077(3) Uiso 0.3333 1 d . U P H 3
O6Z O 0.8956(6) 0.1474(8) 0.8742(5) 0.105(4) Uiso 0.3333 1 d . U P H 3
O7Z O 0.9305(7) 0.2325(10) -0.0338(6) 0.135(5) Uiso 0.3333 1 d . U P G 3
O8Z O 0.9322(15) 0.000000 -0.0701(15) 0.166(4) Uiso 0.3333 2 d DS U P G 3
O9Z O 0.924(3) 0.000000 0.0072(8) 0.166(4) Uiso 0.3333 2 d DS U P G 3
O10Z O 1.0012(6) 0.1070(7) 0.0456(5) 0.083(2) Uiso 0.3333 1 d D U P G 3
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
C32 C1 C17 106.9(4) . .
C32 C1 C2 106.5(4) . .
C17 C1 C2 105.5(4) . .
C2 C2 C3 120.6(3) 4_565 .
C2 C2 C1 112.8(3) 4_565 .
C3 C2 C1 126.6(5) . .
C2 C3 C4 121.0(6) . .
C3 C4 C4 118.4(4) . 4_565
C3 C4 C5 119.9(6) . .
C4 C4 C5 121.8(4) 4_565 .
C6B C5 C10B 115.2(12) . .
C10 C5 C6 114.8(12) . .
C10 C5 C4 122.3(11) . .
C6B C5 C4 122.3(10) . .
C10B C5 C4 122.1(10) . .
C6 C5 C4 122.2(10) . .
C7 C6 C5 126.8(17) . .
C6 C7 C8 114.3(17) . .
C7B C8 C9B 116.3(13) . .
C9 C8 C7 118.9(15) . .
C7B C8 C11 124.2(15) . .
C9 C8 C11 120.7(15) . .
C9B C8 C11 118.8(14) . .
C7 C8 C11 120.2(12) . .
C8 C9 C10 121.5(18) . .
C5 C10 C9 122.8(18) . .
C16B C11 C12B 121(2) . .
C12 C11 C16 121.0(18) . .
C16B C11 C8 117(2) . .
C12 C11 C8 119.4(17) . .
C12B C11 C8 121.3(17) . .
C16 C11 C8 119.4(14) . .
C11 C12 C13 117(2) . .
C14 C13 C12 116.1(19) . .
C13 C14 C15 129.1(17) . .
C15B C14 C13B 124.5(19) . .
C15B C14 C47 116.2(15) . .
C13 C14 C47 113.9(13) . .
C15 C14 C47 116.8(13) . .
C13B C14 C47 119.1(15) . .
C16 C15 C14 114(2) . .
C15 C16 C11 123(2) . .
C17 C17 C18 120.8(3) 4_565 .
C17 C17 C1 112.6(3) 4_565 .
C18 C17 C1 126.7(5) . .
C17 C18 C19 120.3(5) . .
C18 C19 C19 119.0(3) . 4_565
C18 C19 C20 118.4(6) . .
C19 C19 C20 122.6(4) 4_565 .
C25B C20 C21B 113.5(11) . .
C21 C20 C25 114.9(11) . .
C21 C20 C19 123.0(10) . .
C25B C20 C19 122.9(10) . .
C21B C20 C19 123.3(10) . .
C25 C20 C19 121.8(9) . .
C20 C21 C22 123.9(17) . .
C23 C22 C21 121.0(17) . .
C24B C23 C22B 117.5(13) . .
C22 C23 C24 119.5(13) . .
C22 C23 C26 121.3(13) . .
C24B C23 C26 119.8(13) . .
C22B C23 C26 122.6(13) . .
C24 C23 C26 119.1(12) . .
C25 C24 C23 117.2(16) . .
C24 C25 C20 122.9(16) . .
C31B C26 C27B 117.8(16) . .
C27 C26 C31 121.5(15) . .
C31B C26 C23 123.4(14) . .
C27 C26 C23 121.0(14) . .
C27B C26 C23 118.8(12) . .
C31 C26 C23 117.5(12) . .
C26 C27 C28 117(2) . .
C29 C28 C27 125.2(19) . .
C28 C29 C30 117.2(15) . .
C30B C29 C28B 119.1(15) . .
C28 C29 C48 121.9(12) . .
C30B C29 C48 120.8(12) . .
C30 C29 C48 120.8(12) . .
C28B C29 C48 120.1(12) . .
C31 C30 C29 128(2) . .
C30 C31 C26 110.9(19) . .
C35 C40 C39 122.0(17) . .
C38 C39 C40 121.7(17) . .
C36 C37 C38 120.8(17) . .
C37 C36 C35 122.4(16) . .
C41 C46 C45 126(3) . .
C44 C45 C46 111(2) . .
C42 C43 C44 114(2) . .
C43 C42 C41 120(2) . .
C33 C32 C32 119.0(3) . 4_565
C33 C32 C1 129.0(5) . .
C32 C32 C1 112.0(3) 4_565 .
C32 C33 C34 121.9(6) . .
C33 C34 C34 119.0(3) . 4_565
C33 C34 C35 118.2(6) . .
C34 C34 C35 122.8(4) 4_565 .
C36B C35 C40B 113.9(12) . .
C40 C35 C36 114.8(12) . .
C36B C35 C34 123.7(10) . .
C40 C35 C34 122.5(10) . .
C40B C35 C34 122.1(9) . .
C36 C35 C34 122.2(9) . .
C39B C38 C37B 118.3(14) . .
C39 C38 C37 117.2(13) . .
C39 C38 C41 121.8(15) . .
C39B C38 C41 119.0(14) . .
C37B C38 C41 122.6(14) . .
C37 C38 C41 120.9(14) . .
C46 C41 C38 120.2(19) . .
C42B C41 C38 118.6(17) . .
C46 C41 C42 118(2) . .
C38 C41 C42 120.6(15) . .
C42B C41 C46B 119.1(17) . .
C38 C41 C46B 121.1(14) . .
C43B C44 C45B 124.8(17) . .
C45 C44 C43 127.2(16) . .
C43B C44 C49 115.0(14) . .
C45 C44 C49 116.9(14) . .
C45B C44 C49 119.4(12) . .
C43 C44 C49 114.1(13) . .
O4Z C47 O3Z 132.3(17) . .
O5Y C47 O6Y 133.9(12) . .
O1X C47 O2X 136.7(14) . .
O4Z C47 C14 121.3(12) . .
O5Y C47 C14 116.4(11) . .
O1X C47 C14 114.5(12) . .
O3Z C47 C14 106.2(14) . .
O6Y C47 C14 109.7(10) . .
O2X C47 C14 108.7(10) . .
O1X C47 Zr1X 76.8(11) . .
O2X C47 Zr1X 64.5(8) . .
C14 C47 Zr1X 154.8(7) . .
O5Z C48 O6Z 133.6(12) . .
O3X C48 O4X 123.2(17) . .
O3X C48 C29 119.7(11) . .
O2Y C48 C29 116.5(10) . .
O5Z C48 C29 114.8(10) . .
O6Z C48 C29 110.9(8) . .
O4X C48 C29 112.6(13) . .
O2Y C48 O1Y 129.2(12) . .
C29 C48 O1Y 112.2(9) . .
O3X C48 Zr1Y 82.2(9) . 1_556
O4X C48 Zr1Y 47.5(12) . 1_556
C29 C48 Zr1Y 158.0(6) . 1_556
O3Y C49 O4Y 132.0(14) . .
O2Z C49 O1Z 135.5(17) . .
O5X C49 O6X 131.8(11) . .
O3Y C49 C44 117.0(10) . .
O5X C49 C44 118.3(9) . .
O2Z C49 C44 111.4(14) . .
O4Y C49 C44 108.5(11) . .
O1Z C49 C44 112.5(12) . .
O6X C49 C44 108.4(9) . .
O5X C49 Zr1Z 80.8(7) . 2_655
O6X C49 Zr1Z 58.3(6) . 2_655
C44 C49 Zr1Z 156.7(7) . 2_655
C5 C6B C7B 125.5(17) . .
C8 C7B C6B 120.1(18) . .
C10B C9B C8 121.7(16) . .
C5 C10B C9B 120.2(17) . .
C11 C16B C15B 121(3) . .
C14 C15B C16B 114(2) . .
C12B C13B C14 118(2) . .
C13B C12B C11 121(2) . .
C22B C21B C20 123.6(16) . .
C21B C22B C23 121.4(17) . .
C23 C24B C25B 118.5(17) . .
C20 C25B C24B 124.8(16) . .
C28B C27B C26 114.9(19) . .
C27B C28B C29 124(2) . .
C29 C30B C31B 119.8(18) . .
C26 C31B C30B 124(2) . .
C35 C40B C39B 122.6(16) . .
C38 C39B C40B 119.5(17) . .
C38 C37B C36B 119.4(17) . .
C35 C36B C37B 125.7(16) . .
C45B C46B C41 120(2) . .
C46B C45B C44 118(2) . .
C44 C43B C42B 117(2) . .
C41 C42B C43B 118(2) . .
O2X Zr1X O8X 80.8(18) . .
O2X Zr1X O7X 79.5(7) . .
O8X Zr1X O7X 147.6(9) . .
O2X Zr1X O10X 164.6(7) . 2_755
O8X Zr1X O10X 108.5(17) . 2_755
O7X Zr1X O10X 86.6(6) . 2_755
O2X Zr1X C47 42.0(6) . .
O8X Zr1X C47 98.4(16) . .
O7X Zr1X C47 83.6(5) . .
O10X Zr1X C47 143.1(5) 2_755 .
O2X Zr1X O10X 100.6(7) . .
O8X Zr1X O10X 71.5(9) . .
O7X Zr1X O10X 87.2(5) . .
O10X Zr1X O10X 71.9(5) 2_755 .
C47 Zr1X O10X 142.6(4) . .
O2X Zr1X O9X 120.5(7) . .
O8X Zr1X O9X 69.0(9) . .
O7X Zr1X O9X 143.4(5) . .
O10X Zr1X O9X 74.8(5) 2_755 .
C47 Zr1X O9X 92.6(5) . .
O10X Zr1X O9X 115.2(5) . .
O2X Zr1X O1X 70.6(7) . .
O8X Zr1X O1X 99.3(12) . .
O7X Zr1X O1X 98.0(7) . .
O10X Zr1X O1X 118.4(6) 2_755 .
C47 Zr1X O1X 29.7(5) . .
O10X Zr1X O1X 168.5(6) . .
O9X Zr1X O1X 65.8(6) . .
O2X Zr1X O6X 27.8(5) . 2_655
O8X Zr1X O6X 79.1(14) . 2_655
O7X Zr1X O6X 71.5(6) . 2_655
O10X Zr1X O6X 139.8(5) 2_755 2_655
C47 Zr1X O6X 68.9(4) . 2_655
O10X Zr1X O6X 73.8(5) . 2_655
O9X Zr1X O6X 140.3(5) . 2_655
O1X Zr1X O6X 98.1(6) . 2_655
O2X Zr1X O4X 117.6(10) . 2_756
O8X Zr1X O4X 151.1(13) . 2_756
O7X Zr1X O4X 61.2(10) . 2_756
O10X Zr1X O4X 59.6(9) 2_755 2_756
C47 Zr1X O4X 84.7(9) . 2_756
O10X Zr1X O4X 121.7(10) . 2_756
O9X Zr1X O4X 82.2(10) . 2_756
O1X Zr1X O4X 69.6(11) . 2_756
O6X Zr1X O4X 127.9(10) 2_655 2_756
O2X Zr1X Zr2X 159.4(6) . 2_755
O8X Zr1X Zr2X 86.6(15) . 2_755
O7X Zr1X Zr2X 118.6(4) . 2_755
O10X Zr1X Zr2X 36.0(3) 2_755 2_755
C47 Zr1X Zr2X 125.4(3) . 2_755
O10X Zr1X Zr2X 90.6(4) . 2_755
O9X Zr1X Zr2X 39.0(3) . 2_755
O1X Zr1X Zr2X 95.7(5) . 2_755
O6X Zr1X Zr2X 161.5(4) 2_655 2_755
O4X Zr1X Zr2X 68.8(9) 2_756 2_755
O2X Zr1X Zr2X 90.2(6) . .
O8X Zr1X Zr2X 35.4(8) . .
O7X Zr1X Zr2X 119.4(4) . .
O10X Zr1X Zr2X 90.9(4) 2_755 .
C47 Zr1X Zr2X 124.7(3) . .
O10X Zr1X Zr2X 36.1(3) . .
O9X Zr1X Zr2X 92.6(3) . .
O1X Zr1X Zr2X 134.2(6) . .
O6X Zr1X Zr2X 72.6(4) 2_655 .
O4X Zr1X Zr2X 150.4(9) 2_756 .
Zr2X Zr1X Zr2X 88.90(7) 2_755 .
O10X Zr2X O10X 114.1(7) . 4
O10X Zr2X O8X 71.0(9) . .
O10X Zr2X O8X 71.0(9) 4 .
O10X Zr2X O9X 73.6(4) . 3_755
O10X Zr2X O9X 73.6(4) 4 3_755
O8X Zr2X O9X 111.8(17) . 3_755
O10X Zr2X O5X 140.7(5) . 3_655
O10X Zr2X O5X 77.8(4) 4 3_655
O8X Zr2X O5X 79.1(14) . 3_655
O9X Zr2X O5X 143.2(3) 3_755 3_655
O10X Zr2X O5X 77.8(4) . 2_655
O10X Zr2X O5X 140.7(5) 4 2_655
O8X Zr2X O5X 79.1(14) . 2_655
O9X Zr2X O5X 143.2(3) 3_755 2_655
O5X Zr2X O5X 71.8(5) 3_655 2_655
O10X Zr2X O3X 127.0(6) . 4_554
O10X Zr2X O3X 78.9(5) 4 4_554
O8X Zr2X O3X 149.7(7) . 4_554
O9X Zr2X O3X 61.0(5) 3_755 4_554
O5X Zr2X O3X 91.4(5) 3_655 4_554
O5X Zr2X O3X 125.4(5) 2_655 4_554
O10X Zr2X O3X 78.9(5) . 1_554
O10X Zr2X O3X 127.0(6) 4 1_554
O8X Zr2X O3X 149.7(7) . 1_554
O9X Zr2X O3X 61.0(5) 3_755 1_554
O5X Zr2X O3X 125.4(5) 3_655 1_554
O5X Zr2X O3X 91.4(5) 2_655 1_554
O3X Zr2X O3X 56.5(7) 4_554 1_554
O10X Zr2X Zr1X 92.4(4) . 3_755
O10X Zr2X Zr1X 36.0(4) 4 3_755
O8X Zr2X Zr1X 88.5(14) . 3_755
O9X Zr2X Zr1X 37.9(2) 3_755 3_755
O5X Zr2X Zr1X 112.1(2) 3_655 3_755
O5X Zr2X Zr1X 166.2(3) 2_655 3_755
O3X Zr2X Zr1X 68.3(4) 4_554 3_755
O3X Zr2X Zr1X 96.4(5) 1_554 3_755
O10X Zr2X Zr1X 36.0(4) . 2_755
O10X Zr2X Zr1X 92.4(4) 4 2_755
O8X Zr2X Zr1X 88.5(14) . 2_755
O9X Zr2X Zr1X 37.9(2) 3_755 2_755
O5X Zr2X Zr1X 166.2(3) 3_655 2_755
O5X Zr2X Zr1X 112.1(2) 2_655 2_755
O3X Zr2X Zr1X 96.4(5) 4_554 2_755
O3X Zr2X Zr1X 68.3(4) 1_554 2_755
Zr1X Zr2X Zr1X 61.00(7) 3_755 2_755
O10X Zr2X Zr1X 36.6(4) . .
O10X Zr2X Zr1X 92.7(4) 4 .
O8X Zr2X Zr1X 34.4(7) . .
O9X Zr2X Zr1X 94.3(3) 3_755 .
O5X Zr2X Zr1X 109.8(3) 3_655 .
O5X Zr2X Zr1X 75.2(2) 2_655 .
O3X Zr2X Zr1X 155.2(5) 4_554 .
O3X Zr2X Zr1X 115.4(4) 1_554 .
Zr1X Zr2X Zr1X 91.10(7) 3_755 .
Zr1X Zr2X Zr1X 60.36(7) 2_755 .
O10X Zr2X Zr1X 92.7(4) . 4
O10X Zr2X Zr1X 36.6(4) 4 4
O8X Zr2X Zr1X 34.4(7) . 4
O9X Zr2X Zr1X 94.3(3) 3_755 4
O5X Zr2X Zr1X 75.2(2) 3_655 4
O5X Zr2X Zr1X 109.8(3) 2_655 4
O3X Zr2X Zr1X 115.4(4) 4_554 4
O3X Zr2X Zr1X 155.2(5) 1_554 4
Zr1X Zr2X Zr1X 60.36(7) 3_755 4
Zr1X Zr2X Zr1X 91.10(7) 2_755 4
Zr1X Zr2X Zr1X 60.81(7) . 4
C47 O1X Zr1X 73.4(10) . .
O6X O2X C47 156(2) 2_655 .
O6X O2X Zr1X 90.8(15) 2_655 .
C47 O2X Zr1X 73.5(8) . .
C48 O3X Zr2X 115.9(13) . 1_556
C48 O4X Zr1X 120.8(19) . 2_756
C49 O5X Zr2X 131.3(8) . 3_655
O2X O6X C49 137.5(19) 2_655 .
O2X O6X Zr1X 61.5(12) 2_655 2_655
C49 O6X Zr1X 125.5(9) . 2_655
Zr1X O8X Zr1X 114.5(18) . 4
Zr1X O8X Zr2X 110.2(15) . .
Zr1X O8X Zr2X 110.2(15) 4 .
Zr1X O9X Zr1X 107.3(5) 4 .
Zr1X O9X Zr2X 103.2(5) 4 2_755
Zr1X O9X Zr2X 103.2(5) . 2_755
Zr1X O10X Zr2X 108.0(6) 2_755 .
Zr1X O10X Zr1X 108.1(5) 2_755 .
Zr2X O10X Zr1X 107.3(6) . .
O1Y Zr1Y O10Y 159.1(6) 1_554 .
O8Y Zr1Y O10Y 100.7(7) 3_755 .
C48 Zr1Y O10Y 143.5(4) 1_554 .
C48 Zr1Y O10Y 143.5(4) 1_554 2_755
O1Y Zr1Y O7Y 75.1(7) 1_554 .
O8Y Zr1Y O7Y 146.5(6) 3_755 .
C48 Zr1Y O7Y 83.0(5) 1_554 .
O10Y Zr1Y O7Y 87.0(6) . .
O10Y Zr1Y O7Y 86.5(5) 2_755 .
C48 Zr1Y O2Y 27.6(3) 1_554 1_554
O1Y Zr1Y O9Y 123.0(8) 1_554 .
O8Y Zr1Y O9Y 69.4(7) 3_755 .
C48 Zr1Y O9Y 89.9(8) 1_554 .
O10Y Zr1Y O9Y 77.9(6) . .
O10Y Zr1Y O9Y 117.7(9) 2_755 .
O7Y Zr1Y O9Y 143.8(8) . .
O2Y Zr1Y O9Y 62.7(9) 1_554 .
C48 Zr1Y O6Y 71.2(5) 1_554 2_755
C48 Zr1Y O4Y 72.5(6) 1_554 2_655
C48 Zr1Y Zr2Y 126.0(3) 1_554 3_755
O1Y Zr1Y Zr2Y 165.1(5) 1_554 .
O8Y Zr1Y Zr2Y 81.9(6) 3_755 .
C48 Zr1Y Zr2Y 126.1(3) 1_554 .
O10Y Zr1Y Zr2Y 35.7(3) . .
O10Y Zr1Y Zr2Y 89.5(4) 2_755 .
O7Y Zr1Y Zr2Y 118.5(5) . .
O2Y Zr1Y Zr2Y 99.2(3) 1_554 .
O9Y Zr1Y Zr2Y 42.5(6) . .
O6Y Zr1Y Zr2Y 159.9(5) 2_755 .
O4Y Zr1Y Zr2Y 72.5(5) 2_655 .
Zr2Y Zr1Y Zr2Y 88.88(7) 3_755 .
O8Y Zr2Y O10Y 67.4(5) . .
O8Y Zr2Y O5Y 86.1(6) . .
O10Y Zr2Y O5Y 79.3(4) . .
O10Y Zr2Y O5Y 142.5(5) 4 .
O8Y Zr2Y O9Y 108.3(7) . .
O10Y Zr2Y O9Y 74.3(6) . .
O10Y Zr2Y O9Y 74.3(6) 4 .
O5Y Zr2Y O9Y 141.6(4) . .
O5Y Zr2Y O9Y 141.6(4) 4 .
O3Y Zr2Y O9Y 68.5(8) 3_655 .
O3Y Zr2Y O9Y 68.5(8) 2_655 .
O8Y Zr2Y Zr1Y 83.6(6) . .
O10Y Zr2Y Zr1Y 35.6(4) . .
O10Y Zr2Y Zr1Y 91.3(4) 4 .
O5Y Zr2Y Zr1Y 112.3(3) . .
O5Y Zr2Y Zr1Y 168.1(3) 4 .
O3Y Zr2Y Zr1Y 105.7(4) 3_655 .
O3Y Zr2Y Zr1Y 74.1(3) 2_655 .
O9Y Zr2Y Zr1Y 39.0(5) . .
Zr1Y Zr2Y Zr1Y 60.56(7) 2_755 .
Zr1Y Zr2Y Zr1Y 91.12(7) 3_755 .
Zr1Y Zr2Y Zr1Y 60.70(8) 4 .
O6Y O1Y C48 167(2) 2_756 .
C48 O1Y Zr1Y 73.7(8) . 1_556
C48 O2Y Zr1Y 74.1(8) . 1_556
C49 O3Y Zr2Y 127.4(10) . 3_655
C49 O4Y Zr1Y 123.4(12) . 2_655
C47 O5Y Zr2Y 129.7(10) . .
O1Y O6Y C47 139(2) 2_756 .
C47 O6Y Zr1Y 127.1(10) . 2_755
Zr1Y O9Y Zr2Y 98.5(10) . .
Zr1Y O9Y Zr2Y 98.5(10) 4 .
Zr1Y O10Y Zr2Y 108.7(6) . .
Zr1Y O10Y Zr2Y 108.5(6) 2_755 .
O1Z Zr1Z O8Z 81.3(12) 2_655 .
O1Z Zr1Z O7Z 82.8(9) 2_655 .
O8Z Zr1Z O7Z 150.3(10) . .
C49 Zr1Z O10Z 142.4(4) 2_655 2_755
C49 Zr1Z O2Z 29.5(6) 2_655 2_655
O1Z Zr1Z O10Z 169.2(9) 2_655 .
O8Z Zr1Z O10Z 104.7(10) . .
O7Z Zr1Z O10Z 87.8(5) . .
C49 Zr1Z O10Z 143.3(4) 2_655 .
O10Z Zr1Z O10Z 71.7(5) 2_755 .
O2Z Zr1Z O10Z 118.4(8) 2_655 .
O1Z Zr1Z O9Z 117.8(13) 2_655 .
O8Z Zr1Z O9Z 65.9(14) . .
O7Z Zr1Z O9Z 143.7(10) . .
C49 Zr1Z O9Z 95.1(17) 2_655 .
O10Z Zr1Z O9Z 113.1(18) 2_755 .
O2Z Zr1Z O9Z 69.1(19) 2_655 .
O10Z Zr1Z O9Z 73.1(10) . .
C49 Zr1Z O6Z 67.4(4) 2_655 1_554
O1Z Zr1Z O3Z 114.8(10) 2_655 .
O8Z Zr1Z O3Z 146.5(12) . .
O7Z Zr1Z O3Z 63.2(9) . .
C49 Zr1Z O3Z 79.0(8) 2_655 .
O10Z Zr1Z O3Z 128.0(8) 2_755 .
O2Z Zr1Z O3Z 62.4(10) 2_655 .
O10Z Zr1Z O3Z 65.0(8) . .
O9Z Zr1Z O3Z 80.7(13) . .
O6Z Zr1Z O3Z 128.4(8) 1_554 .
O1Z Zr1Z Zr2Z 154.8(8) 2_655 .
O8Z Zr1Z Zr2Z 83.5(9) . .
O7Z Zr1Z Zr2Z 119.0(4) . .
C49 Zr1Z Zr2Z 125.1(2) 2_655 .
O10Z Zr1Z Zr2Z 91.3(4) 2_755 .
O2Z Zr1Z Zr2Z 95.7(6) 2_655 .
O10Z Zr1Z Zr2Z 36.1(3) . .
O9Z Zr1Z Zr2Z 37.1(10) . .
O6Z Zr1Z Zr2Z 161.4(4) 1_554 .
O3Z Zr1Z Zr2Z 70.0(7) . .
C49 Zr1Z Zr1Z 170.2(2) 2_655 2_755
O10Z Zr2Z O10Z 112.4(7) 4 .
O10Z Zr2Z O9Z 73.6(10) 4 .
O10Z Zr2Z O9Z 73.6(10) . .
O10Z Zr2Z O4Z 135.1(6) 4 .
O10Z Zr2Z O4Z 81.1(5) . .
O9Z Zr2Z O4Z 69.7(15) . .
O8Z Zr2Z O4Z 147.8(4) 3_755 .
O5Z Zr2Z O4Z 118.8(5) 3_756 .
O5Z Zr2Z O4Z 80.0(6) 2_756 .
O4Z Zr2Z O4Z 62.7(7) 4 .
O10Z Zr2Z Zr1Z 92.3(4) 4 .
O10Z Zr2Z Zr1Z 36.7(4) . .
O9Z Zr2Z Zr1Z 37.0(9) . .
O8Z Zr2Z Zr1Z 85.1(8) 3_755 .
O5Z Zr2Z Zr1Z 167.3(3) 3_756 .
O5Z Zr2Z Zr1Z 109.7(3) 2_756 .
O4Z Zr2Z Zr1Z 103.8(4) 4 .
O4Z Zr2Z Zr1Z 73.2(4) . .
Zr1Z Zr2Z Zr1Z 60.96(7) 4 .
O6Z O1Z C49 151(3) 2_656 .
C49 O1Z Zr1Z 73.8(11) . 2_655
C49 O2Z Zr1Z 73.9(13) . 2_655
C47 O3Z Zr1Z 120.4(17) . .
C47 O4Z Zr2Z 128.0(12) . .
C48 O5Z Zr2Z 129.8(10) . 3_756
O1Z O6Z C48 144(2) 2_656 .
C48 O6Z Zr1Z 125.6(8) . 1_556
Zr1Z O9Z Zr1Z 108(2) 4 .
Zr1Z O9Z Zr2Z 106.0(19) 4 .
Zr1Z O9Z Zr2Z 106.0(19) . .
Zr1Z O10Z Zr2Z 109.9(6) 2_755 .
Zr1Z O10Z Zr1Z 108.3(5) 2_755 .
Zr2Z O10Z Zr1Z 107.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C32 1.509(7) .
C1 C17 1.530(6) .
C1 C2 1.530(7) .
C2 C2 1.350(9) 4_565
C2 C3 1.377(7) .
C3 C4 1.406(7) .
C4 C4 1.417(12) 4_565
C4 C5 1.471(9) .
C5 C10 1.32(2) .
C5 C6B 1.364(19) .
C5 C10B 1.38(2) .
C5 C6 1.439(19) .
C6 C7 1.37(2) .
C7 C8 1.47(2) .
C8 C7B 1.33(2) .
C8 C9 1.36(2) .
C8 C9B 1.432(18) .
C8 C11 1.524(15) .
C9 C10 1.41(3) .
C11 C16B 1.27(3) .
C11 C12 1.30(3) .
C11 C12B 1.37(3) .
C11 C16 1.49(2) .
C12 C13 1.56(3) .
C13 C14 1.28(2) .
C14 C15B 1.24(2) .
C14 C15 1.43(2) .
C14 C13B 1.46(2) .
C14 C47 1.634(13) .
C15 C16 1.34(3) .
C17 C17 1.363(9) 4_565
C17 C18 1.374(6) .
C18 C19 1.400(7) .
C19 C19 1.412(12) 4_565
C19 C20 1.471(8) .
C20 C21 1.343(18) .
C20 C25B 1.357(18) .
C20 C21B 1.399(18) .
C20 C25 1.434(19) .
C21 C22 1.39(2) .
C22 C23 1.34(2) .
C23 C24B 1.38(2) .
C23 C22B 1.39(2) .
C23 C24 1.428(19) .
C23 C26 1.561(13) .
C24 C25 1.40(2) .
C26 C31B 1.26(2) .
C26 C27 1.34(2) .
C26 C27B 1.51(2) .
C26 C31 1.53(2) .
C27 C28 1.408(18) .
C28 C29 1.270(15) .
C29 C30B 1.279(15) .
C29 C30 1.370(17) .
C29 C28B 1.395(17) .
C29 C48 1.558(12) .
C30 C31 1.345(18) .
C40 C35 1.359(18) .
C40 C39 1.45(2) .
C39 C38 1.31(2) .
C37 C36 1.36(2) .
C37 C38 1.43(2) .
C36 C35 1.418(19) .
C46 C41 1.24(3) .
C46 C45 1.53(3) .
C45 C44 1.27(2) .
C43 C42 1.32(3) .
C43 C44 1.52(2) .
C42 C41 1.51(3) .
C32 C33 1.378(7) .
C32 C32 1.407(10) 4_565
C33 C34 1.381(7) .
C34 C34 1.404(12) 4_565
C34 C35 1.463(8) .
C35 C36B 1.352(18) .
C35 C40B 1.384(19) .
C38 C39B 1.37(2) .
C38 C37B 1.37(2) .
C38 C41 1.497(14) .
C41 C42B 1.28(3) .
C41 C46B 1.53(2) .
C44 C43B 1.23(2) .
C44 C45B 1.46(2) .
C44 C49 1.656(12) .
C47 O4Z 0.970(13) .
C47 O5Y 0.993(11) .
C47 O1X 1.120(18) .
C47 O3Z 1.42(3) .
C47 O6Y 1.44(2) .
C47 O2X 1.51(2) .
C47 Zr1X 2.163(9) .
C48 O3X 0.994(15) .
C48 O2Y 1.034(12) .
C48 O5Z 1.040(12) .
C48 O6Z 1.453(16) .
C48 O4X 1.46(3) .
C48 O1Y 1.60(2) .
C48 Zr1Y 2.146(8) 1_556
C49 O3Y 0.982(12) .
C49 O5X 0.991(10) .
C49 O2Z 1.09(2) .
C49 O4Y 1.43(2) .
C49 O1Z 1.44(3) .
C49 O6X 1.441(16) .
C49 Zr1Z 2.134(8) 2_655
C6B C7B 1.38(2) .
C9B C10B 1.397(19) .
C16B C15B 1.55(3) .
C13B C12B 1.33(3) .
C21B C22B 1.33(2) .
C24B C25B 1.40(2) .
C27B C28B 1.322(18) .
C30B C31B 1.414(18) .
C40B C39B 1.44(2) .
C37B C36B 1.40(2) .
C46B C45B 1.25(2) .
C43B C42B 1.55(3) .
Zr1X O2X 2.035(18) .
Zr1X O8X 2.10(2) .
Zr1X O7X 2.146(16) .
Zr1X O10X 2.153(14) 2_755
Zr1X O10X 2.184(14) .
Zr1X O9X 2.197(8) .
Zr1X O1X 2.197(18) .
Zr1X O6X 2.317(15) 2_655
Zr1X O4X 2.39(2) 2_756
Zr1X Zr2X 3.487(3) 2_755
Zr1X Zr2X 3.497(2) .
Zr2X O10X 2.157(12) .
Zr2X O10X 2.157(12) 4
Zr2X O8X 2.16(2) .
Zr2X O9X 2.252(13) 3_755
Zr2X O5X 2.275(9) 3_655
Zr2X O5X 2.275(9) 2_655
Zr2X O3X 2.470(14) 4_554
Zr2X O3X 2.470(14) 1_554
O2X O6X 1.080(19) 2_655
Zr1Y O1Y 1.945(16) 1_554
Zr1Y O8Y 2.084(10) 3_755
Zr1Y O10Y 2.151(13) .
Zr1Y O10Y 2.153(13) 2_755
Zr1Y O7Y 2.168(17) .
Zr1Y O2Y 2.185(11) 1_554
Zr1Y O9Y 2.22(2) .
Zr1Y O6Y 2.329(18) 2_755
Zr1Y O4Y 2.36(2) 2_655
Zr1Y Zr2Y 3.494(3) 3_755
Zr1Y Zr2Y 3.497(3) .
Zr2Y O8Y 2.018(16) .
Zr2Y O10Y 2.153(11) .
Zr2Y O10Y 2.153(11) 4
Zr2Y O5Y 2.270(10) .
Zr2Y O5Y 2.270(10) 4
Zr2Y O3Y 2.312(11) 3_655
Zr2Y O3Y 2.312(11) 2_655
Zr2Y O9Y 2.39(2) .
O1Y O6Y 1.024(19) 2_756
Zr1Z O1Z 2.03(2) 2_655
Zr1Z O8Z 2.05(2) .
Zr1Z O7Z 2.119(16) .
Zr1Z O10Z 2.144(14) 2_755
Zr1Z O2Z 2.16(2) 2_655
Zr1Z O10Z 2.186(13) .
Zr1Z O9Z 2.19(3) .
Zr1Z O6Z 2.328(12) 1_554
Zr1Z O3Z 2.44(3) .
Zr1Z Zr2Z 3.495(3) .
Zr1Z Zr1Z 3.509(4) 2_755
Zr2Z O10Z 2.155(11) 4
Zr2Z O10Z 2.155(11) .
Zr2Z O9Z 2.19(3) .
Zr2Z O8Z 2.21(4) 3_755
Zr2Z O5Z 2.272(11) 3_756
Zr2Z O5Z 2.272(11) 2_756
Zr2Z O4Z 2.303(15) 4
Zr2Z O4Z 2.303(15) .
O1Z O6Z 1.12(3) 2_656
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
C32 C1 C2 C2 56.7(4) . 4_565
C17 C1 C2 C2 -56.7(4) . 4_565
C32 C1 C2 C3 -122.5(5) . .
C17 C1 C2 C3 124.1(5) . .
C2 C2 C3 C4 0.3(7) 4_565 .
C1 C2 C3 C4 179.5(5) . .
C2 C3 C4 C4 -0.3(7) . 4_565
C2 C3 C4 C5 178.9(6) . .
C3 C4 C5 C10 -49.3(16) . .
C4 C4 C5 C10 130.0(13) 4_565 .
C3 C4 C5 C6B 54.9(14) . .
C4 C4 C5 C6B -125.9(12) 4_565 .
C3 C4 C5 C10B -116.5(14) . .
C4 C4 C5 C10B 62.7(14) 4_565 .
C3 C4 C5 C6 120.5(13) . .
C4 C4 C5 C6 -60.3(13) 4_565 .
C10 C5 C6 C7 -9(3) . .
C4 C5 C6 C7 -179.3(18) . .
C5 C6 C7 C8 3(3) . .
C6 C7 C8 C9 6(3) . .
C6 C7 C8 C11 -178.5(17) . .
C7 C8 C9 C10 -9(3) . .
C11 C8 C9 C10 174.9(18) . .
C6 C5 C10 C9 5(3) . .
C4 C5 C10 C9 175.4(17) . .
C8 C9 C10 C5 4(4) . .
C7B C8 C11 C16B 5(2) . .
C9B C8 C11 C16B 175.1(14) . .
C9 C8 C11 C12 -15(3) . .
C7 C8 C11 C12 169(2) . .
C7B C8 C11 C12B -175.5(18) . .
C9B C8 C11 C12B -5(2) . .
C9 C8 C11 C16 161(2) . .
C7 C8 C11 C16 -15(2) . .
C16 C11 C12 C13 0(3) . .
C8 C11 C12 C13 176.3(16) . .
C11 C12 C13 C14 3(3) . .
C12 C13 C14 C15 -8(3) . .
C12 C13 C14 C47 178.6(16) . .
C13 C14 C15 C16 9(4) . .
C47 C14 C15 C16 -177.8(18) . .
C14 C15 C16 C11 -5(4) . .
C12 C11 C16 C15 1(4) . .
C8 C11 C16 C15 -175(2) . .
C32 C1 C17 C17 -56.6(4) . 4_565
C2 C1 C17 C17 56.6(4) . 4_565
C32 C1 C17 C18 122.7(6) . .
C2 C1 C17 C18 -124.2(6) . .
C17 C17 C18 C19 -0.2(7) 4_565 .
C1 C17 C18 C19 -179.5(5) . .
C17 C18 C19 C19 0.3(7) . 4_565
C17 C18 C19 C20 -179.9(6) . .
C18 C19 C20 C21 53.7(15) . .
C19 C19 C20 C21 -126.4(12) 4_565 .
C18 C19 C20 C25B -53.0(15) . .
C19 C19 C20 C25B 126.9(13) 4_565 .
C18 C19 C20 C21B 120.8(13) . .
C19 C19 C20 C21B -59.3(13) 4_565 .
C18 C19 C20 C25 -120.5(12) . .
C19 C19 C20 C25 59.3(13) 4_565 .
C25 C20 C21 C22 -5(3) . .
C19 C20 C21 C22 -179.3(16) . .
C20 C21 C22 C23 -1(3) . .
C21 C22 C23 C24 3(3) . .
C21 C22 C23 C26 179.6(16) . .
C22 C23 C24 C25 1(3) . .
C26 C23 C24 C25 -175.4(15) . .
C23 C24 C25 C20 -8(3) . .
C21 C20 C25 C24 9(3) . .
C19 C20 C25 C24 -176.1(15) . .
C24B C23 C26 C31B -7(2) . .
C22B C23 C26 C31B 176.4(16) . .
C22 C23 C26 C27 11(2) . .
C24 C23 C26 C27 -172.5(13) . .
C24B C23 C26 C27B 173.8(16) . .
C22B C23 C26 C27B -3(2) . .
C22 C23 C26 C31 -169.9(16) . .
C24 C23 C26 C31 6.6(18) . .
C31 C26 C27 C28 -0.2(5) . .
C23 C26 C27 C28 178.8(10) . .
C26 C27 C28 C29 -0.6(6) . .
C27 C28 C29 C30 1.2(12) . .
C27 C28 C29 C48 179.9(9) . .
C28 C29 C30 C31 -1.1(17) . .
C48 C29 C30 C31 -179.9(12) . .
C29 C30 C31 C26 0.4(16) . .
C27 C26 C31 C30 0.3(11) . .
C23 C26 C31 C30 -178.8(11) . .
C35 C40 C39 C38 0(3) . .
C38 C37 C36 C35 10(3) . .
C41 C46 C45 C44 -2(4) . .
C44 C43 C42 C41 -11(4) . .
C17 C1 C32 C33 -124.8(6) . .
C2 C1 C32 C33 122.8(6) . .
C17 C1 C32 C32 56.2(4) . 4_565
C2 C1 C32 C32 -56.2(4) . 4_565
C32 C32 C33 C34 -1.5(7) 4_565 .
C1 C32 C33 C34 179.6(5) . .
C32 C33 C34 C34 1.5(7) . 4_565
C32 C33 C34 C35 -178.8(6) . .
C39 C40 C35 C36 7(2) . .
C39 C40 C35 C34 180.0(15) . .
C37 C36 C35 C40 -12(3) . .
C37 C36 C35 C34 175.4(16) . .
C33 C34 C35 C36B 51.9(15) . .
C34 C34 C35 C36B -128.4(13) 4_565 .
C33 C34 C35 C40 -51.9(14) . .
C34 C34 C35 C40 127.8(12) 4_565 .
C33 C34 C35 C40B -120.5(14) . .
C34 C34 C35 C40B 59.1(14) 4_565 .
C33 C34 C35 C36 120.1(13) . .
C34 C34 C35 C36 -60.2(13) 4_565 .
C40 C39 C38 C37 -3(3) . .
C40 C39 C38 C41 178.4(16) . .
C36 C37 C38 C39 -2(3) . .
C36 C37 C38 C41 177.1(17) . .
C45 C46 C41 C38 179(2) . .
C45 C46 C41 C42 10(4) . .
C39 C38 C41 C46 2(3) . .
C37 C38 C41 C46 -177(2) . .
C39B C38 C41 C42B -178(2) . .
C37B C38 C41 C42B 5(3) . .
C39 C38 C41 C42 171(2) . .
C37 C38 C41 C42 -7(3) . .
C39B C38 C41 C46B 15(3) . .
C37B C38 C41 C46B -162(2) . .
C43 C42 C41 C46 -2(4) . .
C43 C42 C41 C38 -172(2) . .
C46 C45 C44 C43 -15(3) . .
C46 C45 C44 C49 -178.2(16) . .
C42 C43 C44 C45 22(4) . .
C42 C43 C44 C49 -174(2) . .
C10B C5 C6B C7B -7(3) . .
C4 C5 C6B C7B -178.5(18) . .
C9B C8 C7B C6B 10(3) . .
C11 C8 C7B C6B 179.9(17) . .
C5 C6B C7B C8 -3(4) . .
C7B C8 C9B C10B -8(3) . .
C11 C8 C9B C10B -178.6(16) . .
C6B C5 C10B C9B 8(3) . .
C4 C5 C10B C9B -179.8(15) . .
C8 C9B C10B C5 -1(3) . .
C12B C11 C16B C15B 0.3(6) . .
C8 C11 C16B C15B 179.8(11) . .
C13B C14 C15B C16B 2.2(12) . .
C47 C14 C15B C16B 178.6(8) . .
C11 C16B C15B C14 -0.8(6) . .
C15B C14 C13B C12B -3.3(17) . .
C47 C14 C13B C12B -179.6(11) . .
C14 C13B C12B C11 2.6(16) . .
C16B C11 C12B C13B -1.3(13) . .
C8 C11 C12B C13B 179.2(13) . .
C25B C20 C21B C22B -10(3) . .
C19 C20 C21B C22B 176.0(17) . .
C20 C21B C22B C23 8(3) . .
C24B C23 C22B C21B -1(3) . .
C26 C23 C22B C21B 175.1(17) . .
C22B C23 C24B C25B -3(3) . .
C26 C23 C24B C25B -179.7(16) . .
C21B C20 C25B C24B 5(3) . .
C19 C20 C25B C24B 179.2(17) . .
C23 C24B C25B C20 1(3) . .
C31B C26 C27B C28B -0.9(12) . .
C23 C26 C27B C28B 178.2(12) . .
C26 C27B C28B C29 0.8(18) . .
C30B C29 C28B C27B -0.1(18) . .
C48 C29 C28B C27B 179.4(12) . .
C28B C29 C30B C31B -0.5(13) . .
C48 C29 C30B C31B -180.0(8) . .
C27B C26 C31B C30B 0.4(6) . .
C23 C26 C31B C30B -178.7(11) . .
C29 C30B C31B C26 0.3(6) . .
C36B C35 C40B C39B 9(3) . .
C34 C35 C40B C39B -177.8(17) . .
C37B C38 C39B C40B -2(3) . .
C41 C38 C39B C40B -179.1(18) . .
C35 C40B C39B C38 -5(4) . .
C39B C38 C37B C36B 4(3) . .
C41 C38 C37B C36B -179.0(17) . .
C40B C35 C36B C37B -7(3) . .
C34 C35 C36B C37B 179.9(17) . .
C38 C37B C36B C35 1(4) . .
C42B C41 C46B C45B 13(4) . .
C38 C41 C46B C45B -180(2) . .
C41 C46B C45B C44 -6(4) . .
C43B C44 C45B C46B -9(4) . .
C49 C44 C45B C46B -178(2) . .
C45B C44 C43B C42B 15(4) . .
C49 C44 C43B C42B -175.3(19) . .
C38 C41 C42B C43B -174.6(19) . .
C46B C41 C42B C43B -7(4) . .
C44 C43B C42B C41 -6(4) . .
O2X C47 O1X Zr1X 27(2) . .
C14 C47 O1X Zr1X -156.2(10) . .
O1X C47 O2X O6X -79(5) . 2_655
C14 C47 O2X O6X 104(5) . 2_655
Zr1X C47 O2X O6X -50(5) . 2_655
O1X C47 O2X Zr1X -29(2) . .
C14 C47 O2X Zr1X 153.8(8) . .
O4X C48 O3X Zr2X 59(3) . 1_556
C29 C48 O3X Zr2X -146.9(8) . 1_556
O3X C48 O4X Zr1X 2(4) . 2_756
C29 C48 O4X Zr1X -153.7(15) . 2_756
O6X C49 O5X Zr2X -28(2) . 3_655
C44 C49 O5X Zr2X 168.5(8) . 3_655
O5X C49 O6X O2X -66(3) . 2_655
C44 C49 O6X O2X 99(2) . 2_655
O5X C49 O6X Zr1X 19(2) . 2_655
C44 C49 O6X Zr1X -176.1(9) . 2_655
O2Y C48 O1Y O6Y -95(8) . 2_756
C29 C48 O1Y O6Y 103(8) . 2_756
Zr1Y C48 O1Y O6Y -54(8) 1_556 2_756
O2Y C48 O1Y Zr1Y -40.4(15) . 1_556
C29 C48 O1Y Zr1Y 156.9(7) . 1_556
C29 C48 O2Y Zr1Y -162.8(9) . 1_556
O1Y C48 O2Y Zr1Y 35.2(13) . 1_556
O4Y C49 O3Y Zr2Y 43(3) . 3_655
C44 C49 O3Y Zr2Y -157.3(9) . 3_655
O3Y C49 O4Y Zr1Y -15(3) . 2_655
C44 C49 O4Y Zr1Y -176.3(10) . 2_655
O6Y C47 O5Y Zr2Y -12(2) . .
C14 C47 O5Y Zr2Y 169.8(7) . .
O5Y C47 O6Y O1Y -74(3) . 2_756
C14 C47 O6Y O1Y 103(3) . 2_756
O5Y C47 O6Y Zr1Y 4(2) . 2_755
C14 C47 O6Y Zr1Y -178.3(10) . 2_755
O2Z C49 O1Z O6Z -95(5) . 2_656
C44 C49 O1Z O6Z 95(5) . 2_656
Zr1Z C49 O1Z O6Z -60(4) 2_655 2_656
O2Z C49 O1Z Zr1Z -35(3) . 2_655
C44 C49 O1Z Zr1Z 154.7(7) . 2_655
O1Z C49 O2Z Zr1Z 33(3) . 2_655
C44 C49 O2Z Zr1Z -157.1(8) . 2_655
O4Z C47 O3Z Zr1Z 12(4) . .
C14 C47 O3Z Zr1Z -161.9(14) . .
O3Z C47 O4Z Zr2Z 32(3) . .
C14 C47 O4Z Zr2Z -154.8(10) . .
O6Z C48 O5Z Zr2Z -13(3) . 3_756
C29 C48 O5Z Zr2Z 177.1(9) . 3_756
O5Z C48 O6Z O1Z -67(4) . 2_656
C29 C48 O6Z O1Z 103(3) . 2_656
O5Z C48 O6Z Zr1Z 20(2) . 1_556
C29 C48 O6Z Zr1Z -169.7(8) . 1_556
