#------------------------------------------------------------------------------
#$Date: 2019-11-03 15:18:30 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/86/4128656.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_4128656
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            'C220 H112 O36 Zr6'
_chemical_formula_weight         3878.41
_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
;
2019-07-04 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.631(15)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   31.678(8)
_cell_length_b                   19.591(4)
_cell_length_c                   31.774(10)
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      51.53
_cell_measurement_theta_min      2.77
_cell_volume                     17140(8)
_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 0.901
_diffrn_measured_fraction_theta_max 0.901
_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  0.0738
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34829
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        42.500
_diffrn_reflns_theta_max         42.500
_diffrn_reflns_theta_min         2.255
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.7513
_exptl_absorpt_correction_T_min  0.5931
_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    0.376
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.541
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         11362
_refine_ls_number_restraints     1932
_refine_ls_restrained_S_all      1.488
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1327
_refine_ls_shift/su_max          0.004
_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          0.3651
_refine_ls_wR_factor_ref         0.4351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6411
_reflns_number_total             11362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b06179_si_004.cif
_cod_data_source_block           NU-1602(2)
_cod_original_cell_volume        17141(8)
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               4128656
_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 0.3331(3) 0.0644(5) 0.6671(4) 0.080(3) Uani 1 1 d . U . . .
H1 H 0.333028 0.114426 0.667154 0.096 Uiso 1 1 calc R U . . .
C2 C 0.3081(4) 0.0349(5) 0.6923(4) 0.085(3) Uani 1 1 d . U . . .
C3 C 0.2864(4) 0.0705(6) 0.7131(4) 0.097(3) Uani 1 1 d . U . . .
H3 H 0.286534 0.117947 0.712622 0.116 Uiso 1 1 calc R U . . .
C4 C 0.2637(4) 0.0360(6) 0.7354(5) 0.115(4) Uani 1 1 d . U . . .
C5 C 0.2413(6) 0.0771(9) 0.7596(7) 0.143(5) Uani 1 1 d D U . . .
C6 C 0.2658(13) 0.1299(19) 0.7923(13) 0.164(9) Uani 0.5 1 d . U P A 4
H6 H 0.297134 0.140124 0.798808 0.197 Uiso 0.5 1 calc R U P A 4
C7 C 0.2463(16) 0.169(2) 0.8160(15) 0.193(11) Uani 0.5 1 d . U P A 4
H7 H 0.263523 0.200206 0.840528 0.231 Uiso 0.5 1 calc R U P A 4
C8 C 0.2024(10) 0.1543(13) 0.7991(10) 0.199(7) Uani 1 1 d D U . . .
C9 C 0.1715(14) 0.116(2) 0.7668(15) 0.172(10) Uani 0.5 1 d . U P A 4
H9 H 0.138675 0.115806 0.757604 0.206 Uiso 0.5 1 calc R U P A 4
C10 C 0.1928(13) 0.0709(19) 0.7451(13) 0.173(9) Uani 0.5 1 d . U P A 4
H10 H 0.173682 0.038708 0.721865 0.208 Uiso 0.5 1 calc R U P A 4
C10B C 0.2084(13) 0.130(2) 0.7340(14) 0.167(9) Uani 0.5 1 d . U P A 5
H10B H 0.200145 0.136619 0.701862 0.200 Uiso 0.5 1 calc R U P A 5
C9B C 0.1869(16) 0.173(2) 0.7539(16) 0.201(11) Uani 0.5 1 d . U P A 5
H9B H 0.165280 0.208005 0.737742 0.241 Uiso 0.5 1 calc R U P A 5
C7B C 0.2356(14) 0.110(2) 0.8304(14) 0.174(10) Uani 0.5 1 d . U P A 5
H7B H 0.245265 0.106699 0.863146 0.209 Uiso 0.5 1 calc R U P A 5
C6B C 0.2536(13) 0.0684(19) 0.8066(14) 0.172(10) Uani 0.5 1 d . U P A 5
H6B H 0.274952 0.033315 0.823951 0.206 Uiso 0.5 1 calc R U P A 5
C11 C 0.1771(10) 0.1919(15) 0.8186(10) 0.274(11) Uiso 1 1 d . U . . .
C12 C 0.1618(10) 0.2251(15) 0.8400(10) 0.272(11) Uiso 1 1 d . U . . .
C13 C 0.1359(8) 0.2710(11) 0.8649(9) 0.246(9) Uani 1 1 d D U . . .
C14 C 0.1574(16) 0.315(2) 0.8927(13) 0.218(11) Uani 0.5 1 d . U P B 4
H14 H 0.189637 0.322395 0.901110 0.262 Uiso 0.5 1 calc R U P B 4
C15 C 0.1364(14) 0.3583(19) 0.9142(12) 0.195(11) Uani 0.5 1 d . U P B 4
H15 H 0.153868 0.392934 0.935964 0.234 Uiso 0.5 1 calc R U P B 4
C16 C 0.0950(8) 0.3466(9) 0.9023(8) 0.199(7) Uani 1 1 d D U . . .
C17 C 0.0616(15) 0.295(2) 0.8685(13) 0.207(11) Uani 0.5 1 d . U P B 4
H17 H 0.029626 0.291170 0.861796 0.249 Uiso 0.5 1 calc R U P B 4
C18 C 0.0818(17) 0.252(2) 0.8466(14) 0.246(13) Uani 0.5 1 d . U P B 4
H18 H 0.065023 0.217067 0.824610 0.295 Uiso 0.5 1 calc R U P B 4
C18B C 0.1047(15) 0.311(2) 0.8398(18) 0.239(12) Uani 0.5 1 d . U P B 5
H18B H 0.094967 0.314196 0.807015 0.287 Uiso 0.5 1 calc R U P B 5
C17B C 0.0805(15) 0.356(2) 0.8621(17) 0.224(13) Uani 0.5 1 d . U P B 5
H17B H 0.056546 0.388354 0.844375 0.269 Uiso 0.5 1 calc R U P B 5
C15B C 0.1330(13) 0.3015(19) 0.9396(15) 0.205(11) Uani 0.5 1 d . U P B 5
H15B H 0.141027 0.300626 0.971990 0.246 Uiso 0.5 1 calc R U P B 5
C14B C 0.1564(13) 0.258(2) 0.9184(17) 0.242(13) Uani 0.5 1 d . U P B 5
H14B H 0.180789 0.226324 0.936053 0.290 Uiso 0.5 1 calc R U P B 5
C19 C 0.3089(4) 0.0350(5) 0.6168(4) 0.082(3) Uani 1 1 d . U . . .
C20 C 0.2865(4) 0.0724(6) 0.5732(5) 0.105(4) Uani 1 1 d . U . . .
H20 H 0.286158 0.119830 0.573853 0.125 Uiso 1 1 calc R U . . .
C21 C 0.2642(5) 0.0367(6) 0.5279(5) 0.115(4) Uani 1 1 d . U . . .
C22 C 0.2409(6) 0.0795(8) 0.4820(5) 0.143(5) Uani 1 1 d D U . . .
C23 C 0.1950(9) 0.0708(15) 0.4500(10) 0.168(10) Uani 0.5 1 d D U P C 4
H23 H 0.177124 0.037956 0.455578 0.201 Uiso 0.5 1 calc R U P C 4
C24 C 0.1700(12) 0.1130(14) 0.4038(13) 0.185(11) Uani 0.5 1 d D U P C 4
H24 H 0.137605 0.109270 0.379928 0.222 Uiso 0.5 1 calc R U P C 4
C25 C 0.2017(8) 0.1555(9) 0.4030(6) 0.201(7) Uani 1 1 d D U . . .
C26 C 0.2462(10) 0.1676(16) 0.4325(12) 0.189(11) Uani 0.5 1 d D U P C 4
H26 H 0.264300 0.200578 0.427436 0.227 Uiso 0.5 1 calc R U P C 4
C27 C 0.2644(13) 0.1265(13) 0.4726(13) 0.179(10) Uani 0.5 1 d D U P C 4
H27 H 0.296870 0.132701 0.495622 0.215 Uiso 0.5 1 calc R U P C 4
C27B C 0.2546(10) 0.0674(15) 0.4493(10) 0.161(9) Uani 0.5 1 d D U P C 5
H27B H 0.276754 0.033057 0.453899 0.193 Uiso 0.5 1 calc R U P C 5
C26B C 0.2331(10) 0.1107(14) 0.4054(12) 0.170(10) Uani 0.5 1 d D U P C 5
H26B H 0.241484 0.106224 0.381286 0.204 Uiso 0.5 1 calc R U P C 5
C24B C 0.1867(11) 0.1702(17) 0.4316(12) 0.191(11) Uani 0.5 1 d D U P C 5
H24B H 0.164173 0.204271 0.426171 0.229 Uiso 0.5 1 calc R U P C 5
C23B C 0.2092(9) 0.1269(13) 0.4748(13) 0.172(10) Uani 0.5 1 d D U P C 5
H23B H 0.200393 0.133713 0.498341 0.207 Uiso 0.5 1 calc R U P C 5
C28 C 0.1743(11) 0.1963(16) 0.3568(13) 0.288(11) Uiso 1 1 d . U . . .
C29 C 0.1642(10) 0.2283(15) 0.3217(12) 0.281(11) Uiso 1 1 d . U . . .
C30 C 0.1363(8) 0.2745(10) 0.2705(7) 0.233(8) Uani 1 1 d D U . . .
C35 C 0.1690(16) 0.3124(18) 0.2707(17) 0.260(13) Uani 0.5 1 d D U P D 4
H35 H 0.201809 0.313750 0.293837 0.312 Uiso 0.5 1 calc R U P D 4
C34 C 0.1423(11) 0.356(2) 0.2237(13) 0.224(12) Uani 0.5 1 d D U P D 4
H34 H 0.160285 0.388274 0.217690 0.269 Uiso 0.5 1 calc R U P D 4
C33 C 0.0965(7) 0.3503(9) 0.1925(7) 0.197(7) Uani 1 1 d D U . . .
C32 C 0.0661(13) 0.3073(15) 0.1977(14) 0.202(11) Uani 0.5 1 d D U P D 4
H32 H 0.033258 0.305289 0.174874 0.242 Uiso 0.5 1 calc R U P D 4
C31 C 0.0896(12) 0.2595(19) 0.2454(13) 0.231(12) Uani 0.5 1 d D U P D 4
H31 H 0.073298 0.227442 0.253670 0.278 Uiso 0.5 1 calc R U P D 4
C31B C 0.1070(11) 0.3179(16) 0.2702(15) 0.227(12) Uani 0.5 1 d D U P D 5
H31B H 0.099723 0.322841 0.294987 0.273 Uiso 0.5 1 calc R U P D 5
C32B C 0.0850(12) 0.3609(19) 0.2251(11) 0.191(11) Uani 0.5 1 d D U P D 5
H32B H 0.062965 0.395169 0.220958 0.229 Uiso 0.5 1 calc R U P D 5
C34B C 0.1285(11) 0.3040(17) 0.1946(15) 0.216(12) Uani 0.5 1 d D U P D 5
H34B H 0.135920 0.299615 0.169776 0.260 Uiso 0.5 1 calc R U P D 5
C35B C 0.1545(13) 0.254(2) 0.2434(15) 0.248(13) Uani 0.5 1 d D U P D 5
H35B H 0.177024 0.219859 0.250078 0.298 Uiso 0.5 1 calc R U P D 5
C36 C 0.3839(4) 0.0350(5) 0.6914(3) 0.082(3) Uani 1 1 d . U . . .
C37 C 0.4269(4) 0.0716(6) 0.7141(4) 0.098(3) Uani 1 1 d . U . . .
H37 H 0.426430 0.118989 0.714932 0.117 Uiso 1 1 calc R U . . .
C38 C 0.4713(4) 0.0360(6) 0.7357(4) 0.113(4) Uani 1 1 d . U . . .
C39 C 0.5184(5) 0.0780(9) 0.7593(6) 0.130(4) Uani 1 1 d D U . . .
C44 C 0.5509(12) 0.0683(18) 0.7441(12) 0.153(8) Uani 0.5 1 d . U P E 4
H44 H 0.546116 0.033233 0.722461 0.183 Uiso 0.5 1 calc R U P E 4
C43 C 0.5930(12) 0.1119(19) 0.7610(14) 0.159(9) Uani 0.5 1 d . U P E 4
H43 H 0.613441 0.113195 0.747797 0.190 Uiso 0.5 1 calc R U P E 4
C42 C 0.5985(6) 0.1512(11) 0.7991(9) 0.183(7) Uani 1 1 d D U . . .
C41 C 0.5724(14) 0.173(2) 0.8151(14) 0.179(10) Uani 0.5 1 d . U P E 4
H41 H 0.579168 0.209033 0.836764 0.214 Uiso 0.5 1 calc R U P E 4
C40 C 0.5268(12) 0.1287(18) 0.7914(13) 0.162(9) Uani 0.5 1 d . U P E 4
H40 H 0.502917 0.137125 0.799771 0.194 Uiso 0.5 1 calc R U P E 4
C44B C 0.5259(12) 0.1267(17) 0.7336(13) 0.158(9) Uani 0.5 1 d . U P E 5
H44B H 0.504590 0.130928 0.700496 0.189 Uiso 0.5 1 calc R U P E 5
C43B C 0.5685(14) 0.1739(19) 0.7584(14) 0.184(11) Uani 0.5 1 d . U P E 5
H43B H 0.572181 0.214466 0.745263 0.221 Uiso 0.5 1 calc R U P E 5
C41B C 0.5938(12) 0.1107(18) 0.8317(13) 0.167(10) Uani 0.5 1 d . U P E 5
H41B H 0.614850 0.111013 0.864954 0.200 Uiso 0.5 1 calc R U P E 5
C40B C 0.5498(13) 0.0657(19) 0.8059(14) 0.178(10) Uani 0.5 1 d . U P E 5
H40B H 0.544551 0.030064 0.822114 0.213 Uiso 0.5 1 calc R U P E 5
C45 C 0.645720 0.195408 0.825974 0.293(10) Uiso 1 1 d . U . . .
C46 C 0.679440 0.225315 0.840027 0.328(12) Uiso 1 1 d . U . . .
C47 C 0.7306(6) 0.2752(10) 0.8681(8) 0.221(8) Uani 1 1 d D U . . .
C52 C 0.7327(15) 0.3171(16) 0.8366(14) 0.237(13) Uani 0.5 1 d D U P F 4
H52 H 0.708614 0.319974 0.804266 0.284 Uiso 0.5 1 calc R U P F 4
C51 C 0.7780(13) 0.3593(19) 0.8584(11) 0.225(12) Uani 0.5 1 d D U P F 4
H51 H 0.783661 0.391276 0.840088 0.270 Uiso 0.5 1 calc R U P F 4
C50 C 0.8092(6) 0.3495(8) 0.9038(7) 0.185(7) Uani 1 1 d D U . . .
C49 C 0.8035(14) 0.3057(14) 0.9328(13) 0.206(11) Uani 0.5 1 d D U P F 4
H49 H 0.827990 0.303484 0.964991 0.248 Uiso 0.5 1 calc R U P F 4
C48 C 0.7582(13) 0.2575(19) 0.9164(12) 0.241(12) Uani 0.5 1 d D U P F 4
H48 H 0.751732 0.225774 0.934249 0.289 Uiso 0.5 1 calc R U P F 4
C48B C 0.7316(16) 0.3212(17) 0.8994(11) 0.244(13) Uani 0.5 1 d D U P F 5
H48B H 0.708221 0.327800 0.908690 0.293 Uiso 0.5 1 calc R U P F 5
C49B C 0.7772(11) 0.3596(18) 0.9163(12) 0.192(11) Uani 0.5 1 d D U P F 5
H49B H 0.783171 0.394687 0.938332 0.231 Uiso 0.5 1 calc R U P F 5
C51B C 0.8040(14) 0.3013(16) 0.8705(10) 0.206(11) Uani 0.5 1 d D U P F 5
H51B H 0.827551 0.296585 0.861349 0.247 Uiso 0.5 1 calc R U P F 5
C52B C 0.7591(14) 0.2551(19) 0.8483(12) 0.234(12) Uani 0.5 1 d D U P F 5
H52B H 0.752326 0.220258 0.825971 0.281 Uiso 0.5 1 calc R U P F 5
C54 C 0.0713(7) 0.3866(9) 0.9302(7) 0.138(5) Uiso 1 1 d . U . . .
C53 C 0.0687(7) 0.3930(9) 0.1394(6) 0.125(5) Uiso 1 1 d . U . . .
C55 C 0.8597(5) 0.3919(7) 0.9284(6) 0.101(4) Uiso 1 1 d . U . . .
O1X O 0.0949(10) 0.4127(18) 0.1327(12) 0.109(9) Uiso 0.3333 1 d . U P G 1
O2X O 0.0243(16) 0.396(2) 0.1227(14) 0.153(11) Uiso 0.3333 1 d . U P G 1
O3X O 0.9014(14) 0.3476(18) 0.934(2) 0.262(16) Uiso 0.3333 1 d D U P H 1
O4X O 0.8569(7) 0.4390(11) 0.9300(11) 0.079(7) Uiso 0.3333 1 d D U P H 1
O5X O 0.0906(9) 0.4284(14) 0.9512(11) 0.076(7) Uiso 0.3333 1 d . U P I 1
O6X O 0.0183(12) 0.3779(15) 0.9091(10) 0.123(8) Uiso 0.3333 1 d . U P I 1
O7X O 0.0320(9) 0.2919(13) 0.0643(9) 0.131(8) Uiso 0.3333 1 d . . P G 1
O8X O -0.0072(6) 0.500000 0.0641(6) 0.043(5) Uiso 0.3333 2 d DS U P G 1
O9X O 0.0711(6) 0.500000 0.0644(6) 0.043(5) Uiso 0.3333 2 d DS U P G 1
O10X O 0.0397(4) 0.4079(8) -0.0006(6) 0.041(4) Uiso 0.3333 1 d D U P G 1
Zr1X Zr 0.07933(16) 0.500000 0.00024(17) 0.0620(16) Uani 0.3333 2 d DS TU P G 1
Zr2X Zr 0.03205(10) 0.40953(15) 0.06428(13) 0.0752(12) Uani 0.3333 1 d D U P G
1
O1Y O 0.0998(10) 0.3925(17) 0.9862(13) 0.120(8) Uiso 0.3333 1 d . U P I 2
O2Y O 0.0464(10) 0.4220(15) 0.9081(9) 0.083(8) Uiso 0.3333 1 d . U P I 2
O3Y O 0.8611(7) 0.4263(13) 0.9065(8) 0.073(6) Uiso 0.3333 1 d D U P H 2
O4Y O 0.8877(10) 0.3704(15) 0.9779(11) 0.124(8) Uiso 0.3333 1 d D U P H 2
O5Y O 0.0841(11) 0.4390(12) 0.1449(8) 0.085(7) Uiso 0.3333 1 d D U P G 2
O6Y O 0.0215(17) 0.350(3) 0.1044(14) 0.248(18) Uiso 0.3333 1 d D U P G 2
O7Y O 0.0311(9) 0.7029(13) -0.0269(9) 0.125(8) Uiso 0.3333 1 d . U P G 2
O8Y O 0.0713(8) 0.500000 0.0069(6) 0.043(5) Uiso 0.3333 2 d DS U P G 2
O9Y O -0.0066(6) 0.500000 -0.0702(8) 0.043(5) Uiso 0.3333 2 d DS . P G 2
O10Y O 0.0390(5) 0.4096(10) 0.0394(5) 0.041(4) Uiso 0.3333 1 d D U P G 2
Zr1Y Zr 0.07898(17) 0.500000 0.0789(2) 0.0658(18) Uani 0.3333 2 d DS TU P G 2
Zr2Y Zr 0.03194(11) 0.59000(15) -0.03202(11) 0.0746(11) Uani 0.3333 1 d D U P G
2
O1Z O 0.8633(7) 0.4235(12) 0.9587(9) 0.077(6) Uiso 0.3333 1 d . U P H 3
O2Z O 0.8889(9) 0.3865(13) 0.8992(9) 0.098(7) Uiso 0.3333 1 d . U P H 3
O3Z O 0.0531(10) 0.4316(13) 0.1429(8) 0.077(6) Uiso 0.3333 1 d D U P G 3
O4Z O 0.0823(14) 0.3595(19) 0.1087(13) 0.184(12) Uiso 0.3333 1 d D U P G 3
O5Z O 0.0697(15) 0.4341(14) 0.9244(14) 0.088(8) Uiso 0.3333 1 d . U P I 3
O6Z O 0.0719(18) 0.353(2) 0.9696(16) 0.240(16) Uiso 0.3333 1 d . U P I 3
O7Z O 0.0541(12) 0.7109(17) 0.0288(12) 0.172(11) Uiso 0.3333 1 d . U P G 3
O8Z O 0.0621(8) 0.500000 -0.0072(6) 0.043(5) Uiso 0.3333 2 d DS U P G 3
O9Z O 0.0663(9) 0.500000 0.0726(11) 0.043(5) Uiso 0.3333 2 d DS U P G 3
O10Z O 0.0000(6) 0.4064(8) 0.0399(5) 0.041(4) Uiso 0.3333 1 d D U P G 3
Zr1Z Zr 0.00030(17) 0.500000 0.07923(18) 0.0660(17) Uani 0.3333 2 d DS TU P G 3
Zr2Z Zr 0.06413(13) 0.59053(15) 0.03176(12) 0.0782(11) Uani 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 0.0181 0.0091 '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
C2 C1 C19 107.1(9) . .
C2 C1 C36 107.0(8) . .
C19 C1 C36 104.6(8) . .
C3 C2 C2 120.9(7) . 4
C3 C2 C1 126.4(10) . .
C2 C2 C1 112.7(6) 4 .
C2 C3 C4 120.4(12) . .
C3 C4 C4 118.7(7) . 4
C3 C4 C5 119.0(12) . .
C4 C4 C5 122.3(8) 4 .
C10 C5 C6 116(2) . .
C6B C5 C10B 117(3) . .
C6B C5 C4 123(2) . .
C10 C5 C4 121(2) . .
C6 C5 C4 123(2) . .
C10B C5 C4 120(2) . .
C5 C6 C7 125(3) . .
C8 C7 C6 110(4) . .
C7 C8 C9 137(3) . .
C9B C8 C7B 136(3) . .
C7 C8 C11 116(3) . .
C9 C8 C11 106(3) . .
C9B C8 C11 110(3) . .
C7B C8 C11 114(3) . .
C8 C9 C10 113(3) . .
C5 C10 C9 119(3) . .
C5 C10B C9B 124(3) . .
C8 C9B C10B 109(4) . .
C8 C7B C6B 111(3) . .
C5 C6B C7B 123(3) . .
C12 C11 C8 171(3) . .
C11 C12 C13 175(3) . .
C18B C13 C14B 128(4) . .
C14 C13 C18 125(3) . .
C14 C13 C12 121(3) . .
C18B C13 C12 118(3) . .
C14B C13 C12 114(2) . .
C18 C13 C12 114(3) . .
C13 C14 C15 124(4) . .
C16 C15 C14 115(4) . .
C15 C16 C17 130(3) . .
C17B C16 C15B 135(4) . .
C17B C16 C54 120(3) . .
C15 C16 C54 118(3) . .
C17 C16 C54 112(2) . .
C15B C16 C54 105(2) . .
C18 C17 C16 115(4) . .
C17 C18 C13 110(4) . .
C13 C18B C17B 120(4) . .
C16 C17B C18B 114(5) . .
C16 C15B C14B 112(3) . .
C15B C14B C13 112(3) . .
C19 C19 C20 121.3(6) 4 .
C19 C19 C1 112.5(6) 4 .
C20 C19 C1 126.2(10) . .
C19 C20 C21 119.5(11) . .
C20 C21 C21 119.2(7) . 4
C20 C21 C22 117.3(11) . .
C21 C21 C22 123.5(7) 4 .
C27 C22 C23 117(3) . .
C23B C22 C27B 121(3) . .
C23B C22 C21 122(2) . .
C27 C22 C21 123(2) . .
C23 C22 C21 120(2) . .
C27B C22 C21 117.3(19) . .
C22 C23 C24 122(3) . .
C25 C24 C23 109(3) . .
C24B C25 C26B 132(3) . .
C26 C25 C24 133(3) . .
C24B C25 C28 110(3) . .
C26 C25 C28 121(3) . .
C26B C25 C28 118(2) . .
C24 C25 C28 106(2) . .
C25 C26 C27 112(3) . .
C22 C27 C26 127(3) . .
C22 C27B C26B 117(3) . .
C25 C26B C27B 115(3) . .
C25 C24B C23B 111(3) . .
C22 C23B C24B 124(3) . .
C29 C28 C25 163(3) . .
C28 C29 C30 166(3) . .
C31B C30 C35B 140(4) . .
C35 C30 C31 143(4) . .
C31B C30 C29 114(3) . .
C35 C30 C29 106(3) . .
C35B C30 C29 106(3) . .
C31 C30 C29 111(3) . .
C30 C35 C34 105(4) . .
C33 C34 C35 124(4) . .
C32B C33 C34B 126(3) . .
C34 C33 C32 124(3) . .
C32B C33 C53 121(3) . .
C34 C33 C53 124(3) . .
C34B C33 C53 113(3) . .
C32 C33 C53 112(2) . .
C33 C32 C31 117(3) . .
C30 C31 C32 107(3) . .
C30 C31B C32B 112(4) . .
C33 C32B C31B 120(4) . .
C33 C34B C35B 117(3) . .
C30 C35B C34B 105(3) . .
C36 C36 C37 121.1(6) 4 .
C36 C36 C1 112.4(5) 4 .
C37 C36 C1 126.4(9) . .
C36 C37 C38 119.2(11) . .
C37 C38 C38 119.6(7) . 4
C37 C38 C39 118.0(11) . .
C38 C38 C39 122.3(8) 4 .
C40B C39 C44B 123(2) . .
C44 C39 C40 118(2) . .
C40B C39 C38 117(2) . .
C44 C39 C38 118.6(19) . .
C44B C39 C38 120.0(18) . .
C40 C39 C38 122.7(19) . .
C39 C44 C43 121(3) . .
C42 C43 C44 111(3) . .
C43B C42 C41B 133(3) . .
C41 C42 C43 138(3) . .
C41 C42 C45 103(3) . .
C43B C42 C45 114(2) . .
C41B C42 C45 110(2) . .
C43 C42 C45 118(2) . .
C42 C41 C40 105(3) . .
C39 C40 C41 125(3) . .
C39 C44B C43B 120(3) . .
C42 C43B C44B 110(3) . .
C42 C41B C40B 110(3) . .
C39 C40B C41B 119(3) . .
C46 C45 C42 171.4(10) . .
C45 C46 C47 172.3(7) . .
C52 C47 C48 139(3) . .
C48B C47 C52B 139(3) . .
C52 C47 C46 110(3) . .
C48B C47 C46 116(3) . .
C48 C47 C46 110(2) . .
C52B C47 C46 105(2) . .
C47 C52 C51 113(3) . .
C50 C51 C52 117(4) . .
C51 C50 C49 125(3) . .
C49B C50 C51B 123(3) . .
C49B C50 C55 121(2) . .
C51 C50 C55 119(3) . .
C49 C50 C55 116(2) . .
C51B C50 C55 116(2) . .
C50 C49 C48 125(3) . .
C47 C48 C49 101(3) . .
C47 C48B C49B 106(4) . .
C50 C49B C48B 126(4) . .
C50 C51B C52B 120(3) . .
C47 C52B C51B 107(3) . .
O5Z C54 O6Z 128(3) . .
O5X C54 O6X 124(2) . .
O2Y C54 O1Y 124(2) . .
O5Z C54 C16 111(2) . .
O2Y C54 C16 111(2) . .
O5X C54 C16 116(2) . .
O6Z C54 C16 117(2) . .
O6X C54 C16 115.1(18) . .
O1Y C54 C16 119.9(19) . .
O5X C54 Zr2Y 78.3(16) . 4_566
O6X C54 Zr2Y 56.0(12) . 4_566
C16 C54 Zr2Y 163.0(13) . 4_566
O1X C53 O2X 139(3) . .
O3Z C53 O4Z 145(3) . .
O5Y C53 O6Y 144(3) . .
O3Z C53 C33 109(2) . .
O5Y C53 C33 107.7(19) . .
O1X C53 C33 108(2) . .
O2X C53 C33 112(2) . .
O4Z C53 C33 106(2) . .
O6Y C53 C33 106.5(16) . .
O1X C53 Zr2X 76(2) . .
O2X C53 Zr2X 68.3(17) . .
C33 C53 Zr2X 159.1(13) . .
O3Y C55 O4Y 139(2) . .
O4X C55 O3X 131(2) . .
O1Z C55 O2Z 134.7(17) . .
O4X C55 C50 115.9(18) . .
O3Y C55 C50 112.8(18) . .
O1Z C55 C50 111.0(17) . .
O4Y C55 C50 107.8(17) . .
O3X C55 C50 111.0(17) . .
O2Z C55 C50 113.7(14) . .
O4X C55 Zr2Z 85.3(16) . 3_666
O3X C55 Zr2Z 49.9(16) . 3_666
C50 C55 Zr2Z 158.4(11) . 3_666
C53 O1X Zr2X 75.7(19) . .
C53 O2X O6X 149(4) . 2_556
C53 O2X Zr2X 76.8(18) . .
O6X O2X Zr2X 83(2) 2_556 .
C55 O3X Zr2X 114.5(19) . 2_656
C55 O4X Zr1X 118(2) . 3_666
C54 O5X Zr1X 133.4(19) . 1_556
O2X O6X C54 148(3) 2_556 .
O2X O6X Zr2X 62.9(18) 2_556 2_556
C54 O6X Zr2X 131.3(18) . 2_556
Zr2X O8X Zr2X 110.1(9) 4_565 .
Zr2X O8X Zr1X 109.6(5) 4_565 2
Zr2X O8X Zr1X 109.6(5) . 2
Zr2X O9X Zr2X 110.3(6) . 4_565
Zr2X O9X Zr1X 109.4(5) . .
Zr2X O9X Zr1X 109.4(5) 4_565 .
Zr2X O10X Zr2X 109.0(5) 2 .
Zr2X O10X Zr1X 109.2(6) 2 .
Zr2X O10X Zr1X 107.8(7) . .
O9X Zr1X O8X 108.7(5) . 3_565
O9X Zr1X O10X 71.2(5) . 4_565
O8X Zr1X O10X 70.2(6) 3_565 4_565
O9X Zr1X O10X 71.2(5) . .
O8X Zr1X O10X 70.2(6) 3_565 .
O10X Zr1X O10X 110.8(7) 4_565 .
O9X Zr1X O5X 141.3(8) . 1_554
O8X Zr1X O5X 78.7(8) 3_565 1_554
O10X Zr1X O5X 142.3(10) 4_565 1_554
O10X Zr1X O5X 76.4(8) . 1_554
O9X Zr1X O5X 141.3(8) . 4_564
O8X Zr1X O5X 78.7(8) 3_565 4_564
O10X Zr1X O5X 76.4(8) 4_565 4_564
O10X Zr1X O5X 142.3(10) . 4_564
O5X Zr1X O5X 77.1(16) 1_554 4_564
O9X Zr1X O4X 65.1(8) . 3_666
O8X Zr1X O4X 149.2(5) 3_565 3_666
O10X Zr1X O4X 79.6(6) 4_565 3_666
O10X Zr1X O4X 128.6(9) . 3_666
O5X Zr1X O4X 126.0(9) 1_554 3_666
O5X Zr1X O4X 88.9(11) 4_564 3_666
O9X Zr1X O4X 65.1(8) . 2_656
O8X Zr1X O4X 149.2(5) 3_565 2_656
O10X Zr1X O4X 128.6(9) 4_565 2_656
O10X Zr1X O4X 79.6(6) . 2_656
O5X Zr1X O4X 88.9(11) 1_554 2_656
O5X Zr1X O4X 126.0(9) 4_564 2_656
O4X Zr1X O4X 58.4(11) 3_666 2_656
O9X Zr1X Zr2X 35.1(2) . 4_565
O8X Zr1X Zr2X 89.6(5) 3_565 4_565
O10X Zr1X Zr2X 36.1(4) 4_565 4_565
O10X Zr1X Zr2X 90.9(4) . 4_565
O5X Zr1X Zr2X 165.0(6) 1_554 4_565
O5X Zr1X Zr2X 110.0(7) 4_564 4_565
O4X Zr1X Zr2X 68.2(6) 3_666 4_565
O4X Zr1X Zr2X 96.7(8) 2_656 4_565
O9X Zr1X Zr2X 35.1(2) . .
O8X Zr1X Zr2X 89.6(5) 3_565 .
O10X Zr1X Zr2X 90.9(4) 4_565 .
O10X Zr1X Zr2X 36.1(4) . .
O5X Zr1X Zr2X 110.0(7) 1_554 .
O5X Zr1X Zr2X 165.0(6) 4_564 .
O4X Zr1X Zr2X 96.7(8) 3_666 .
O4X Zr1X Zr2X 68.2(6) 2_656 .
Zr2X Zr1X Zr2X 60.07(12) 4_565 .
O9X Zr1X Zr2X 89.8(4) . 3_565
O8X Zr1X Zr2X 35.0(3) 3_565 3_565
O10X Zr1X Zr2X 35.2(4) 4_565 3_565
O10X Zr1X Zr2X 90.2(4) . 3_565
O5X Zr1X Zr2X 111.3(8) 1_554 3_565
O5X Zr1X Zr2X 75.1(6) 4_564 3_565
O4X Zr1X Zr2X 114.7(5) 3_666 3_565
O4X Zr1X Zr2X 154.7(8) 2_656 3_565
Zr2X Zr1X Zr2X 60.05(12) 4_565 3_565
Zr2X Zr1X Zr2X 89.99(12) . 3_565
O9X Zr1X Zr2X 89.8(4) . 2
O8X Zr1X Zr2X 35.0(3) 3_565 2
O10X Zr1X Zr2X 90.2(4) 4_565 2
O10X Zr1X Zr2X 35.2(4) . 2
O5X Zr1X Zr2X 75.1(6) 1_554 2
O5X Zr1X Zr2X 111.3(8) 4_564 2
O4X Zr1X Zr2X 154.7(8) 3_666 2
O4X Zr1X Zr2X 114.7(5) 2_656 2
Zr2X Zr1X Zr2X 89.99(12) 4_565 2
Zr2X Zr1X Zr2X 60.05(12) . 2
Zr2X Zr1X Zr2X 59.80(12) 3_565 2
O2X Zr2X C53 35.0(12) . .
O2X Zr2X O1X 62.2(14) . .
C53 Zr2X O1X 28.3(8) . .
O2X Zr2X O9X 115.8(15) . .
C53 Zr2X O9X 97.5(7) . .
O1X Zr2X O9X 74.0(9) . .
O2X Zr2X O8X 77.0(11) . .
C53 Zr2X O8X 97.1(7) . .
O1X Zr2X O8X 103.1(11) . .
O9X Zr2X O8X 69.8(5) . .
O2X Zr2X O10X 108.1(14) . 2
C53 Zr2X O10X 142.5(7) . 2
O1X Zr2X O10X 170.0(11) . 2
O9X Zr2X O10X 110.4(5) . 2
O8X Zr2X O10X 71.0(6) . 2
O2X Zr2X O10X 171.8(13) . .
C53 Zr2X O10X 144.1(7) . .
O1X Zr2X O10X 119.0(11) . .
O9X Zr2X O10X 71.6(6) . .
O8X Zr2X O10X 109.9(8) . .
O10X Zr2X O10X 71.0(5) 2 .
O2X Zr2X O6X 34.5(13) . 2_556
C53 Zr2X O6X 67.9(9) . 2_556
O1X Zr2X O6X 96.1(11) . 2_556
O9X Zr2X O6X 138.0(9) . 2_556
O8X Zr2X O6X 73.2(9) . 2_556
O10X Zr2X O6X 74.6(9) 2 2_556
O10X Zr2X O6X 141.7(9) . 2_556
O2X Zr2X O7X 82.6(13) . .
C53 Zr2X O7X 81.1(8) . .
O1X Zr2X O7X 91.7(11) . .
O9X Zr2X O7X 145.2(7) . .
O8X Zr2X O7X 145.0(7) . .
O10X Zr2X O7X 89.2(7) 2 .
O10X Zr2X O7X 89.2(7) . .
O6X Zr2X O7X 73.8(10) 2_556 .
O2X Zr2X O3X 115.0(16) . 2_656
C53 Zr2X O3X 84.9(14) . 2_656
O1X Zr2X O3X 67.8(16) . 2_656
O9X Zr2X O3X 85.4(9) . 2_656
O8X Zr2X O3X 155.2(10) . 2_656
O10X Zr2X O3X 120.8(14) 2 2_656
O10X Zr2X O3X 60.7(13) . 2_656
O6X Zr2X O3X 129.3(12) 2_556 2_656
O7X Zr2X O3X 59.8(10) . 2_656
O2X Zr2X Zr1X 151.2(14) . .
C53 Zr2X Zr1X 125.2(5) . .
O1X Zr2X Zr1X 97.2(8) . .
O9X Zr2X Zr1X 35.5(4) . .
O8X Zr2X Zr1X 89.7(5) . .
O10X Zr2X Zr1X 90.9(4) 2 .
O10X Zr2X Zr1X 36.1(4) . .
O6X Zr2X Zr1X 160.3(8) 2_556 .
O7X Zr2X Zr1X 120.1(6) . .
O3X Zr2X Zr1X 69.5(9) 2_656 .
O2X Zr2X Zr2X 97.4(12) . 4_565
C53 Zr2X Zr2X 98.9(5) . 4_565
O1X Zr2X Zr2X 88.3(9) . 4_565
O9X Zr2X Zr2X 34.9(3) . 4_565
O8X Zr2X Zr2X 35.0(4) . 4_565
O10X Zr2X Zr2X 90.8(4) 2 4_565
O10X Zr2X Zr2X 90.8(4) . 4_565
O6X Zr2X Zr2X 106.2(8) 2_556 4_565
O7X Zr2X Zr2X 180.0(7) . 4_565
O3X Zr2X Zr2X 120.2(8) 2_656 4_565
Zr1X Zr2X Zr2X 59.97(6) . 4_565
O4Y O1Y C54 151(3) 2_657 .
C54 O1Y Zr2Y 75.0(15) . 4_566
C54 O2Y Zr2Y 75.4(17) . 4_566
C55 O3Y Zr1Y 128.5(17) . 3_666
O1Y O4Y C55 137(3) 2_657 .
C55 O4Y Zr2Y 123.7(16) . 3_666
C53 O5Y Zr1Y 119(2) . .
C53 O6Y Zr2Y 113(2) . 3_565
Zr2Y O8Y Zr2Y 109.4(9) 4_565 .
Zr2Y O8Y Zr1Y 109.6(6) 4_565 .
Zr2Y O8Y Zr1Y 109.6(6) . .
Zr2Y O10Y Zr1Y 109.9(8) 3_565 .
Zr2Y O10Y Zr1Y 109.3(8) 4_565 .
O9Y Zr1Y O10Y 69.5(6) 3_565 .
O9Y Zr1Y O8Y 107.7(6) 3_565 .
O10Y Zr1Y O8Y 70.3(6) . .
O10Y Zr1Y O8Y 70.3(6) 4_565 .
O9Y Zr1Y O5Y 73.5(9) 3_565 .
O10Y Zr1Y O5Y 82.2(7) . .
O10Y Zr1Y O5Y 133.8(10) 4_565 .
O8Y Zr1Y O5Y 149.4(7) . .
O3Y Zr1Y O5Y 117.8(8) 3_666 .
O3Y Zr1Y O5Y 79.1(11) 2_656 .
O5Y Zr1Y O5Y 61.2(13) 4_565 .
O9Y Zr1Y Zr2Y 88.6(5) 3_565 .
O10Y Zr1Y Zr2Y 89.6(5) . .
O10Y Zr1Y Zr2Y 35.3(4) 4_565 .
O8Y Zr1Y Zr2Y 35.0(3) . .
O3Y Zr1Y Zr2Y 77.4(5) 3_666 .
O3Y Zr1Y Zr2Y 115.0(7) 2_656 .
O5Y Zr1Y Zr2Y 116.4(6) 4_565 .
O5Y Zr1Y Zr2Y 161.9(8) . .
Zr2Y Zr1Y Zr2Y 89.27(14) 3_565 .
Zr2Y Zr1Y Zr2Y 59.41(13) 2 .
Zr2Y Zr1Y Zr2Y 59.66(13) 4_565 .
O1Y Zr2Y O9Y 123.0(12) 4_564 .
O10Y Zr2Y O9Y 70.6(6) 3_565 .
O1Y Zr2Y O8Y 74.7(10) 4_564 .
O10Y Zr2Y O8Y 110.0(8) 3_565 .
O9Y Zr2Y O8Y 70.1(5) . .
C54 Zr2Y O10Y 142.2(7) 4_564 4_565
C54 Zr2Y O2Y 27.3(6) 4_564 4_564
O1Y Zr2Y O7Y 81.7(11) 4_564 .
O10Y Zr2Y O7Y 87.4(8) 3_565 .
O9Y Zr2Y O7Y 146.7(8) . .
O8Y Zr2Y O7Y 142.8(8) . .
C54 Zr2Y O7Y 82.0(8) 4_564 .
O10Y Zr2Y O7Y 85.3(8) 4_565 .
O2Y Zr2Y O7Y 100.8(10) 4_564 .
C54 Zr2Y O6Y 71.9(14) 4_564 3_565
C54 Zr2Y O4Y 68.3(9) 4_564 3_666
C54 Zr2Y Zr2Y 167.8(5) 4_564 2
C54 Zr2Y Zr2Y 102.2(5) 4_564 4_565
C55 O1Z Zr2Z 72.2(12) . 3_666
O4Z O2Z C55 151(3) 2_656 .
C55 O2Z Zr2Z 71.3(11) . 3_666
C53 O3Z Zr1Z 124(2) . .
O2Z O4Z C53 118(3) 2_656 .
C53 O4Z Zr2Z 121(2) . 4_565
C54 O5Z Zr1Z 118(3) . 3_566
C54 O6Z Zr2Z 124(3) . 4_566
Zr2Z O9Z Zr2Z 109.0(11) 4_565 .
Zr2Z O9Z Zr1Z 107.8(8) 4_565 .
Zr2Z O9Z Zr1Z 107.8(8) . .
Zr2Z O10Z Zr1Z 107.5(7) 4_565 .
Zr2Z O10Z Zr1Z 108.0(7) 3_565 .
O8Z Zr1Z O9Z 108.2(6) 3_565 .
O8Z Zr1Z O10Z 69.9(6) 3_565 .
O9Z Zr1Z O10Z 71.6(6) . .
O10Z Zr1Z O10Z 111.6(8) 4_565 .
O8Z Zr1Z O3Z 144.5(7) 3_565 .
O9Z Zr1Z O3Z 76.9(10) . .
O10Z Zr1Z O3Z 140.6(9) 4_565 .
O10Z Zr1Z O3Z 79.3(7) . .
O3Z Zr1Z O3Z 70.8(13) 4_565 .
O8Z Zr1Z Zr2Z 88.0(7) 3_565 .
O9Z Zr1Z Zr2Z 35.9(4) . .
O10Z Zr1Z Zr2Z 35.8(4) 4_565 .
O10Z Zr1Z Zr2Z 91.0(4) . .
O3Z Zr1Z Zr2Z 76.4(6) 4_565 .
O3Z Zr1Z Zr2Z 110.2(7) . .
O5Z Zr1Z Zr2Z 155.9(9) 2_556 .
O5Z Zr1Z Zr2Z 113.5(6) 3_566 .
O2Z Zr2Z O8Z 127.8(9) 3_666 .
C55 Zr2Z O8Z 100.3(8) 3_666 .
C55 Zr2Z O10Z 141.0(6) 3_666 4_565
C55 Zr2Z O10Z 144.7(6) 3_666 3_565
O2Z Zr2Z O9Z 75.1(11) 3_666 .
C55 Zr2Z O9Z 94.9(8) 3_666 .
O8Z Zr2Z O9Z 69.7(5) . .
O10Z Zr2Z O9Z 73.0(6) 4_565 .
O10Z Zr2Z O9Z 112.5(9) 3_565 .
C55 Zr2Z O1Z 29.7(6) 3_666 3_666
O2Z Zr2Z O7Z 80.4(11) 3_666 .
C55 Zr2Z O7Z 87.3(9) 3_666 .
O8Z Zr2Z O7Z 146.3(9) . .
O10Z Zr2Z O7Z 82.2(9) 4_565 .
O10Z Zr2Z O7Z 83.9(9) 3_565 .
O9Z Zr2Z O7Z 142.8(9) . .
O1Z Zr2Z O7Z 104.0(10) 3_666 .
C55 Zr2Z O6Z 82.3(13) 3_666 4_564
C55 Zr2Z O4Z 72.6(10) 3_666 4_565
C55 Zr2Z Zr2Z 170.5(4) 3_666 2
O2Z Zr2Z Zr1Z 85.2(8) 3_666 .
C55 Zr2Z Zr1Z 123.1(5) 3_666 .
O8Z Zr2Z Zr1Z 88.3(7) . .
O10Z Zr2Z Zr1Z 36.7(4) 4_565 .
O10Z Zr2Z Zr1Z 91.4(4) 3_565 .
O9Z Zr2Z Zr1Z 36.3(5) . .
O1Z Zr2Z Zr1Z 131.5(7) 3_666 .
O7Z Zr2Z Zr1Z 114.9(7) . .
O6Z Zr2Z Zr1Z 154.4(12) 4_564 .
O4Z Zr2Z Zr1Z 70.9(8) 4_565 .
Zr2Z Zr2Z Zr1Z 60.35(11) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.494(13) .
C1 C19 1.504(13) .
C1 C36 1.511(13) .
C2 C3 1.357(13) .
C2 C2 1.37(2) 4
C3 C4 1.407(13) .
C4 C4 1.41(2) 4
C4 C5 1.509(16) .
C5 C6B 1.36(4) .
C5 C10 1.38(3) .
C5 C6 1.40(4) .
C5 C10B 1.40(4) .
C6 C7 1.41(4) .
C7 C8 1.25(4) .
C8 C9 1.26(4) .
C8 C9B 1.32(4) .
C8 C7B 1.35(4) .
C8 C11 1.43(3) .
C9 C10 1.47(4) .
C10B C9B 1.41(4) .
C7B C6B 1.41(4) .
C11 C12 1.20(3) .
C12 C13 1.66(3) .
C13 C14 1.18(4) .
C13 C18B 1.20(5) .
C13 C14B 1.51(4) .
C13 C18 1.56(5) .
C14 C15 1.44(4) .
C15 C16 1.19(4) .
C16 C17B 1.14(4) .
C16 C17 1.47(4) .
C16 C15B 1.49(4) .
C16 C54 1.62(2) .
C17 C18 1.44(4) .
C18B C17B 1.56(5) .
C15B C14B 1.49(4) .
C19 C19 1.372(19) 4
C19 C20 1.410(13) .
C20 C21 1.433(14) .
C21 C21 1.44(2) 4
C21 C22 1.520(16) .
C22 C23B 1.30(2) .
C22 C27 1.31(2) .
C22 C23 1.31(2) .
C22 C27B 1.33(2) .
C23 C24 1.52(4) .
C24 C25 1.31(2) .
C25 C24B 1.25(2) .
C25 C26 1.27(2) .
C25 C26B 1.30(2) .
C25 C28 1.51(3) .
C26 C27 1.37(4) .
C27B C26B 1.48(4) .
C24B C23B 1.46(4) .
C28 C29 1.18(4) .
C29 C30 1.68(3) .
C30 C31B 1.25(2) .
C30 C35 1.27(3) .
C30 C35B 1.31(3) .
C30 C31 1.32(2) .
C35 C34 1.56(5) .
C34 C33 1.29(2) .
C33 C32B 1.27(2) .
C33 C34B 1.34(2) .
C33 C32 1.35(2) .
C33 C53 1.69(2) .
C32 C31 1.62(5) .
C31B C32B 1.50(5) .
C34B C35B 1.66(5) .
C36 C36 1.373(18) 4
C36 C37 1.384(13) .
C37 C38 1.408(14) .
C38 C38 1.41(2) 4
C38 C39 1.535(16) .
C39 C40B 1.33(4) .
C39 C44 1.35(3) .
C39 C44B 1.35(3) .
C39 C40 1.35(3) .
C44 C43 1.44(4) .
C43 C42 1.37(3) .
C42 C41 1.24(3) .
C42 C43B 1.25(4) .
C42 C41B 1.37(3) .
C42 C45 1.568(15) .
C41 C40 1.53(4) .
C44B C43B 1.50(4) .
C41B C40B 1.50(4) .
C45 C46 1.1009(2) .
C46 C47 1.719(18) .
C47 C52 1.32(2) .
C47 C48B 1.33(2) .
C47 C48 1.38(3) .
C47 C52B 1.39(2) .
C52 C51 1.50(5) .
C51 C50 1.30(2) .
C50 C49B 1.28(2) .
C50 C49 1.34(2) .
C50 C51B 1.37(2) .
C50 C55 1.621(19) .
C49 C48 1.58(5) .
C48B C49B 1.47(5) .
C51B C52B 1.53(5) .
C54 O5Z 0.94(3) .
C54 O2Y 1.02(2) .
C54 O5X 1.04(2) .
C54 O6Z 1.40(4) .
C54 O6X 1.48(4) .
C54 O1Y 1.55(4) .
C54 Zr2Y 2.162(18) 4_566
C53 O3Z 0.94(2) .
C53 O5Y 1.00(3) .
C53 O1X 1.03(3) .
C53 O2X 1.24(4) .
C53 O4Z 1.41(3) .
C53 O6Y 1.59(5) .
C53 Zr2X 2.100(16) .
C55 O4X 0.93(2) .
C55 O3Y 0.99(2) .
C55 O1Z 1.10(2) .
C55 O4Y 1.43(3) .
C55 O3X 1.51(3) .
C55 O2Z 1.60(3) .
C55 Zr2Z 2.125(13) 3_666
O1X Zr2X 2.10(3) .
O2X O6X 1.28(4) 2_556
O2X Zr2X 2.00(3) .
O3X Zr2X 2.41(3) 2_656
O4X Zr1X 2.45(2) 3_666
O5X Zr1X 2.25(2) 1_556
O6X Zr2X 2.23(3) 2_556
O7X Zr2X 2.30(3) .
O8X Zr2X 2.163(12) 4_565
O8X Zr2X 2.163(12) .
O8X Zr1X 2.187(15) 2
O9X Zr2X 2.160(9) .
O9X Zr2X 2.160(9) 4_565
O9X Zr1X 2.180(16) .
O10X Zr2X 2.171(14) 2
O10X Zr2X 2.190(15) .
O10X Zr1X 2.192(14) .
Zr1X Zr2X 3.541(5) 4_565
Zr1X Zr2X 3.541(5) .
Zr1X Zr2X 3.555(5) 3_565
Zr1X Zr2X 3.555(5) 2
Zr2X Zr2X 3.545(6) 4_565
O1Y O4Y 1.10(3) 2_657
O1Y Zr2Y 1.96(3) 4_566
O2Y Zr2Y 2.18(2) 4_566
O3Y Zr1Y 2.24(2) 3_666
O4Y Zr2Y 2.39(3) 3_666
O5Y Zr1Y 2.35(2) .
O6Y Zr2Y 2.38(3) 3_565
O7Y Zr2Y 2.22(2) .
O8Y Zr2Y 2.160(12) 4_565
O8Y Zr2Y 2.160(12) .
O8Y Zr1Y 2.178(16) .
O9Y Zr2Y 2.146(11) .
O9Y Zr2Y 2.146(11) 4_565
O9Y Zr1Y 2.169(15) 2
O10Y Zr2Y 2.141(15) 3_565
O10Y Zr2Y 2.168(15) 4_565
O10Y Zr1Y 2.178(16) .
Zr1Y Zr2Y 3.535(5) 3_565
Zr1Y Zr2Y 3.535(5) 2
Zr1Y Zr2Y 3.545(6) 4_565
Zr1Y Zr2Y 3.545(6) .
Zr2Y Zr2Y 3.508(7) 2
Zr2Y Zr2Y 3.526(6) 4_565
O1Z Zr2Z 2.18(2) 3_666
O2Z O4Z 1.18(4) 2_656
O2Z Zr2Z 2.00(2) 3_666
O3Z Zr1Z 2.31(2) .
O4Z Zr2Z 2.42(4) 4_565
O5Z Zr1Z 2.52(3) 3_566
O6Z Zr2Z 2.38(3) 4_566
O7Z Zr2Z 2.37(3) .
O8Z Zr2Z 2.146(13) .
O8Z Zr2Z 2.146(13) 4_565
O8Z Zr1Z 2.161(15) 2
O9Z Zr2Z 2.178(15) 4_565
O9Z Zr2Z 2.178(15) .
O9Z Zr1Z 2.202(17) .
O10Z Zr2Z 2.171(15) 4_565
O10Z Zr2Z 2.177(15) 3_565
O10Z Zr1Z 2.216(14) .
Zr1Z Zr2Z 3.539(5) .
Zr1Z Zr2Z 3.539(5) 4_565
Zr1Z Zr2Z 3.554(5) 3_565
Zr1Z Zr2Z 3.554(5) 2
Zr2Z Zr2Z 3.532(7) 2
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
C19 C1 C2 C3 -123.5(11) . .
C36 C1 C2 C3 124.8(11) . .
C19 C1 C2 C2 55.7(8) . 4
C36 C1 C2 C2 -56.0(8) . 4
C2 C2 C3 C4 0.4(12) 4 .
C1 C2 C3 C4 179.6(10) . .
C2 C3 C4 C4 -0.4(12) . 4
C2 C3 C4 C5 178.1(12) . .
C3 C4 C5 C6B -124(2) . .
C4 C4 C5 C6B 54(3) 4 .
C3 C4 C5 C10 121(2) . .
C4 C4 C5 C10 -60(3) 4 .
C3 C4 C5 C6 -49(3) . .
C4 C4 C5 C6 129(2) 4 .
C3 C4 C5 C10B 52(3) . .
C4 C4 C5 C10B -130(2) 4 .
C10 C5 C6 C7 10(5) . .
C4 C5 C6 C7 -179(3) . .
C5 C6 C7 C8 -8(6) . .
C6 C7 C8 C9 -1(8) . .
C6 C7 C8 C11 -178(3) . .
C7 C8 C9 C10 6(8) . .
C11 C8 C9 C10 -177(3) . .
C6 C5 C10 C9 -4(5) . .
C4 C5 C10 C9 -175(3) . .
C8 C9 C10 C5 -3(5) . .
C6B C5 C10B C9B -1(5) . .
C4 C5 C10B C9B -178(3) . .
C7B C8 C9B C10B 6(8) . .
C11 C8 C9B C10B -174(3) . .
C5 C10B C9B C8 -1(6) . .
C9B C8 C7B C6B -8(7) . .
C11 C8 C7B C6B 172(3) . .
C10B C5 C6B C7B -1(5) . .
C4 C5 C6B C7B 175(3) . .
C8 C7B C6B C5 5(5) . .
C18 C13 C14 C15 0.1(6) . .
C12 C13 C14 C15 178(2) . .
C13 C14 C15 C16 0.3(8) . .
C14 C15 C16 C17 -0.7(17) . .
C14 C15 C16 C54 172.3(17) . .
C15 C16 C17 C18 1(2) . .
C54 C16 C17 C18 -172.8(18) . .
C16 C17 C18 C13 -0.1(16) . .
C14 C13 C18 C17 -0.2(13) . .
C12 C13 C18 C17 -178(2) . .
C14B C13 C18B C17B 0.2(11) . .
C12 C13 C18B C17B -178(2) . .
C15B C16 C17B C18B 2.0(17) . .
C54 C16 C17B C18B -176.3(17) . .
C13 C18B C17B C16 -1.1(14) . .
C17B C16 C15B C14B -1.7(14) . .
C54 C16 C15B C14B 176.8(15) . .
C16 C15B C14B C13 0.4(4) . .
C18B C13 C14B C15B 0.1(6) . .
C12 C13 C14B C15B 178.5(19) . .
C2 C1 C19 C19 -55.6(8) . 4
C36 C1 C19 C19 57.8(8) . 4
C2 C1 C19 C20 122.1(12) . .
C36 C1 C19 C20 -124.5(11) . .
C19 C19 C20 C21 -1.5(14) 4 .
C1 C19 C20 C21 -179.0(10) . .
C19 C20 C21 C21 1.5(13) . 4
C19 C20 C21 C22 -179.6(11) . .
C20 C21 C22 C23B -52.3(18) . .
C21 C21 C22 C23B 126.6(12) 4 .
C20 C21 C22 C27 55.9(19) . .
C21 C21 C22 C27 -125.2(13) 4 .
C20 C21 C22 C23 -123.2(14) . .
C21 C21 C22 C23 55.7(15) 4 .
C20 C21 C22 C27B 126.7(14) . .
C21 C21 C22 C27B -54.4(15) 4 .
C27 C22 C23 C24 0.3(6) . .
C21 C22 C23 C24 179.4(14) . .
C22 C23 C24 C25 0.5(5) . .
C23 C24 C25 C26 -1.5(15) . .
C23 C24 C25 C28 -179.0(17) . .
C24 C25 C26 C27 1.5(19) . .
C28 C25 C26 C27 179(2) . .
C23 C22 C27 C26 -0.4(14) . .
C21 C22 C27 C26 -179.5(16) . .
C25 C26 C27 C22 -0.3(18) . .
C23B C22 C27B C26B 1.1(13) . .
C21 C22 C27B C26B -177.9(15) . .
C24B C25 C26B C27B 2(2) . .
C28 C25 C26B C27B -174(2) . .
C22 C27B C26B C25 -1.8(16) . .
C26B C25 C24B C23B -1.1(16) . .
C28 C25 C24B C23B 174.6(18) . .
C27B C22 C23B C24B -0.4(6) . .
C21 C22 C23B C24B 178.6(15) . .
C25 C24B C23B C22 0.2(6) . .
C24B C25 C28 C29 143(10) . .
C26 C25 C28 C29 33(11) . .
C26B C25 C28 C29 -41(11) . .
C24 C25 C28 C29 -149(10) . .
C25 C28 C29 C30 -178(6) . .
C28 C29 C30 C31B 39(13) . .
C28 C29 C30 C35 150(12) . .
C28 C29 C30 C35B -144(12) . .
C28 C29 C30 C31 -30(12) . .
C31 C30 C35 C34 0.6(12) . .
C29 C30 C35 C34 -178.7(17) . .
C30 C35 C34 C33 -1.6(13) . .
C35 C34 C33 C32 2.3(16) . .
C35 C34 C33 C53 -174.7(18) . .
C34 C33 C32 C31 -1.6(11) . .
C53 C33 C32 C31 175.7(16) . .
C35 C30 C31 C32 -0.1(8) . .
C29 C30 C31 C32 179.2(18) . .
C33 C32 C31 C30 0.5(5) . .
C35B C30 C31B C32B 0.4(8) . .
C29 C30 C31B C32B 176.6(19) . .
C34B C33 C32B C31B -1.8(14) . .
C53 C33 C32B C31B 174.5(16) . .
C30 C31B C32B C33 0.7(6) . .
C32B C33 C34B C35B 1.6(17) . .
C53 C33 C34B C35B -174.9(16) . .
C31B C30 C35B C34B -0.5(12) . .
C29 C30 C35B C34B -176.9(18) . .
C33 C34B C35B C30 -0.5(13) . .
C2 C1 C36 C36 55.7(8) . 4
C19 C1 C36 C36 -57.7(8) . 4
C2 C1 C36 C37 -120.9(11) . .
C19 C1 C36 C37 125.7(10) . .
C36 C36 C37 C38 2.5(12) 4 .
C1 C36 C37 C38 178.9(10) . .
C36 C37 C38 C38 -2.5(12) . 4
C36 C37 C38 C39 178.3(11) . .
C37 C38 C39 C40B 123(2) . .
C38 C38 C39 C40B -56(2) 4 .
C37 C38 C39 C44 -123(2) . .
C38 C38 C39 C44 58(2) 4 .
C37 C38 C39 C44B -54(2) . .
C38 C38 C39 C44B 127(2) 4 .
C37 C38 C39 C40 50(3) . .
C38 C38 C39 C40 -129(2) 4 .
C40 C39 C44 C43 -1(5) . .
C38 C39 C44 C43 173(3) . .
C39 C44 C43 C42 12(5) . .
C44 C43 C42 C41 -24(6) . .
C44 C43 C42 C45 173(2) . .
C43 C42 C41 C40 18(6) . .
C45 C42 C41 C40 -177(2) . .
C44 C39 C40 C41 -5(5) . .
C38 C39 C40 C41 -178(3) . .
C42 C41 C40 C39 -1(5) . .
C40B C39 C44B C43B -6(5) . .
C38 C39 C44B C43B 172(3) . .
C41B C42 C43B C44B -29(6) . .
C45 C42 C43B C44B 176(2) . .
C39 C44B C43B C42 15(5) . .
C43B C42 C41B C40B 27(6) . .
C45 C42 C41B C40B -177(2) . .
C44B C39 C40B C41B 4(5) . .
C38 C39 C40B C41B -174(2) . .
C42 C41B C40B C39 -11(5) . .
C48 C47 C52 C51 -0.5(11) . .
C46 C47 C52 C51 -176.8(14) . .
C47 C52 C51 C50 1.1(12) . .
C52 C51 C50 C49 -1.4(14) . .
C52 C51 C50 C55 177.6(16) . .
C51 C50 C49 C48 1.1(12) . .
C55 C50 C49 C48 -177.9(15) . .
C52 C47 C48 C49 0.1(6) . .
C46 C47 C48 C49 176.4(14) . .
C50 C49 C48 C47 -0.4(5) . .
C52B C47 C48B C49B -0.2(7) . .
C46 C47 C48B C49B -176.9(15) . .
C51B C50 C49B C48B 2.4(13) . .
C55 C50 C49B C48B -175.3(16) . .
C47 C48B C49B C50 -1.0(6) . .
C49B C50 C51B C52B -2.5(16) . .
C55 C50 C51B C52B 175.3(16) . .
C48B C47 C52B C51B 0.0(11) . .
C46 C47 C52B C51B 176.9(15) . .
C50 C51B C52B C47 1.3(13) . .
O2X C53 O1X Zr2X -30(5) . .
C33 C53 O1X Zr2X 158.7(16) . .
O1X C53 O2X O6X 80(9) . 2_556
C33 C53 O2X O6X -109(6) . 2_556
Zr2X C53 O2X O6X 49(6) . 2_556
O1X C53 O2X Zr2X 31(6) . .
C33 C53 O2X Zr2X -157.5(15) . .
O4X C55 O3X Zr2X -11(6) . 2_656
C50 C55 O3X Zr2X 154(2) . 2_656
O3X C55 O4X Zr1X -50(6) . 3_666
C50 C55 O4X Zr1X 145.8(14) . 3_666
O6X C54 O5X Zr1X 28(6) . 1_556
C16 C54 O5X Zr1X -177(2) . 1_556
O5X C54 O6X O2X 72(6) . 2_556
C16 C54 O6X O2X -83(5) . 2_556
O5X C54 O6X Zr2X -33(4) . 2_556
C16 C54 O6X Zr2X 172.0(17) . 2_556
O2Y C54 O1Y O4Y 129(6) . 2_657
C16 C54 O1Y O4Y -79(6) . 2_657
Zr2Y C54 O1Y O4Y 81(6) 4_566 2_657
O2Y C54 O1Y Zr2Y 48(3) . 4_566
C16 C54 O1Y Zr2Y -160.5(15) . 4_566
O1Y C54 O2Y Zr2Y -42(3) . 4_566
C16 C54 O2Y Zr2Y 164.4(17) . 4_566
O4Y C55 O3Y Zr1Y 6(6) . 3_666
C50 C55 O3Y Zr1Y 179.2(17) . 3_666
O3Y C55 O4Y O1Y 62(6) . 2_657
C50 C55 O4Y O1Y -112(4) . 2_657
O3Y C55 O4Y Zr2Y -10(5) . 3_666
C50 C55 O4Y Zr2Y 176.4(15) . 3_666
O6Y C53 O5Y Zr1Y -43(7) . .
C33 C53 O5Y Zr1Y 157.4(16) . .
O5Y C53 O6Y Zr2Y 10(7) . 3_565
C33 C53 O6Y Zr2Y 169.4(19) . 3_565
O2Z C55 O1Z Zr2Z -31(2) . 3_666
C50 C55 O1Z Zr2Z 159.5(14) . 3_666
O1Z C55 O2Z O4Z 101(6) . 2_656
C50 C55 O2Z O4Z -90(5) . 2_656
Zr2Z C55 O2Z O4Z 67(5) 3_666 2_656
O1Z C55 O2Z Zr2Z 34(3) . 3_666
C50 C55 O2Z Zr2Z -156.3(12) . 3_666
O4Z C53 O3Z Zr1Z 18(7) . .
C33 C53 O3Z Zr1Z -170.8(17) . .
O3Z C53 O4Z O2Z 66(7) . 2_656
C33 C53 O4Z O2Z -106(3) . 2_656
O3Z C53 O4Z Zr2Z 1(7) . 4_565
C33 C53 O4Z Zr2Z -169.6(19) . 4_565
O6Z C54 O5Z Zr1Z -57(6) . 3_566
C16 C54 O5Z Zr1Z 146.9(16) . 3_566
O5Z C54 O6Z Zr2Z 4(7) . 4_566
C16 C54 O6Z Zr2Z 159(2) . 4_566
