#------------------------------------------------------------------------------
#$Date: 2024-03-04 04:09:35 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571091.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_1571091
loop_
_publ_author_name
'Peng, Tianyou'
'Han, Chao-Qin'
'Xia, Hai-Lun'
'Zhou, Kang'
'Zhang, Jian'
'Si, Jincheng'
'Wang, Lei'
'Miao, Jiafeng'
'Guo, Fu-An'
'Wang, Hao'
'Qu, Lu-Lu'
'Xu, Guozhong'
'Li, Jing'
'Liu, Xiao-Yuan'
_publ_section_title
;
 Reticular chemistry guided precise construction of
 zirconium-pentacarboxylate frameworks with 5-connected Zr₆
 clusters.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3174
_journal_page_last               3181
_journal_paper_doi               10.1039/d3sc05410a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C33 H15 N2 O32 Zr6'
_chemical_formula_sum            'C33 H15 N2 O32 Zr6'
_chemical_formula_weight         1498.79
_chemical_name_systematic        HIAM-4040
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-26 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5866(8)
_cell_length_b                   25.3514(14)
_cell_length_c                   28.7868(15)
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      59.92
_cell_measurement_theta_min      3.21
_cell_volume                     9915.3(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76214
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.319
_diffrn_reflns_theta_min         2.020
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1448 before and 0.0975 after correction.
The Ratio of minimum to maximum transmission is 0.7902.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_description       block
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.515(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         20916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                15820
_reflns_number_total             20916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05410a2.cif
_cod_data_source_block           230223li_lidz213717_1_0m
_cod_database_code               1571091
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.712
_shelx_estimated_absorpt_t_min   0.649
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.485(10)
 0.515(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C17(H17), C18(H18), C20(H20),
 C21(H21), C24(H24), C26(H26), C28(H28), C31(H31), C32(H32), C33(H33)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Zr1 Zr 0.36194(5) 0.22422(2) 0.79844(2) 0.04373(15) Uani 1 1 d . . . . .
Zr2 Zr 0.43058(5) 0.34149(2) 0.74338(2) 0.03570(13) Uani 1 1 d . . . . .
Zr3 Zr 0.59613(5) 0.28075(2) 0.81970(2) 0.04225(15) Uani 1 1 d . . . . .
Zr4 Zr 0.57469(5) 0.16435(2) 0.75434(2) 0.03511(13) Uani 1 1 d . . . . .
Zr5 Zr 0.64367(5) 0.28184(2) 0.69901(2) 0.04022(14) Uani 1 1 d . . . . .
Zr6 Zr 0.40993(5) 0.22522(2) 0.67755(2) 0.04145(15) Uani 1 1 d . . . . .
O1 O 0.9437(4) 0.35778(16) 0.34868(15) 0.0549(14) Uani 1 1 d . . . . .
O2 O 1.0389(4) 0.39805(16) 0.29643(14) 0.0433(12) Uani 1 1 d . . . . .
O3 O 1.0316(4) 0.59539(16) 0.29282(13) 0.0420(11) Uani 1 1 d . . . . .
O4 O 0.9171(4) 0.63315(15) 0.33911(15) 0.0506(13) Uani 1 1 d . . . . .
O5 O 0.6227(4) 0.64140(16) 0.67063(16) 0.0556(14) Uani 1 1 d . . . . .
O6 O 0.4978(4) 0.60229(16) 0.70500(14) 0.0445(12) Uani 1 1 d . . . . .
O7 O 0.5045(4) 0.40476(14) 0.70455(14) 0.0385(11) Uani 1 1 d . . . . .
O8 O 0.6485(4) 0.36925(16) 0.67970(16) 0.0501(12) Uani 1 1 d . . . . .
O9 O 1.3056(5) 0.28638(19) 0.64667(17) 0.0625(15) Uani 1 1 d . . . . .
O10 O 1.3235(4) 0.36108(18) 0.68889(16) 0.0505(13) Uani 1 1 d . . . . .
O11 O 0.7537(4) 0.2182(2) 0.6784(2) 0.0651(15) Uani 1 1 d . . . . .
O12 O 0.7113(4) 0.14333(17) 0.71847(18) 0.0504(12) Uani 1 1 d . . . . .
O13 O 0.2407(5) 0.2845(2) 0.8093(2) 0.0783(18) Uani 1 1 d . . . . .
O14 O 0.2885(4) 0.36177(18) 0.77816(17) 0.0508(12) Uani 1 1 d . . . . .
O15 O 0.6766(4) 0.14421(16) 0.81128(16) 0.0521(13) Uani 1 1 d . . . . .
O16 O 0.6857(5) 0.21681(19) 0.85685(18) 0.0731(19) Uani 1 1 d . . . . .
O17 O 0.4919(3) 0.30244(15) 0.67474(14) 0.0423(10) Uani 1 1 d . . . . .
O18 O 0.3706(3) 0.26708(15) 0.73699(13) 0.0414(10) Uani 1 1 d . . . . .
O19 O 0.4322(4) 0.30131(16) 0.81518(14) 0.0455(11) Uani 1 1 d . . . . .
O20 O 0.5729(4) 0.31552(14) 0.75545(13) 0.0433(11) Uani 1 1 d . . . . .
O21 O 0.5554(4) 0.21504(14) 0.69925(13) 0.0401(10) Uani 1 1 d . . . . .
O22 O 0.4056(4) 0.17152(15) 0.73964(13) 0.0412(10) Uani 1 1 d . . . . .
O23 O 0.5128(4) 0.21449(15) 0.80285(13) 0.0417(10) Uani 1 1 d . . . . .
O24 O 0.6784(4) 0.23654(15) 0.76374(15) 0.0469(11) Uani 1 1 d . . . . .
O25 O 0.7436(5) 0.3085(2) 0.8303(2) 0.085(2) Uani 1 1 d . . . . .
O26 O 0.7908(6) 0.3134(2) 0.7141(2) 0.087(2) Uani 1 1 d . . . . .
O27 O 0.6686(5) 0.2838(2) 0.62400(19) 0.0773(19) Uani 1 1 d . . . . .
O28 O 0.4475(5) 0.22993(18) 0.60295(15) 0.0661(17) Uani 1 1 d . . . . .
O29 O 0.2639(5) 0.1877(2) 0.6681(2) 0.0759(19) Uani 1 1 d . . . . .
O30 O 0.2238(5) 0.1861(2) 0.7837(3) 0.096(2) Uani 1 1 d . . . . .
O31 O 0.3365(6) 0.22870(19) 0.87428(17) 0.078(2) Uani 1 1 d . . . . .
O32 O 0.5610(5) 0.2825(2) 0.89362(15) 0.0747(18) Uani 1 1 d . . . . .
N1 N 0.9682(5) 0.4473(2) 0.51186(18) 0.0480(14) Uani 1 1 d . . . . .
N2 N 0.8900(4) 0.4529(2) 0.58127(17) 0.0480(14) Uani 1 1 d . . . . .
C1 C 0.5743(7) 0.6037(3) 0.6798(2) 0.0531(19) Uani 1 1 d . . . . .
C2 C 0.5994(7) 0.5526(3) 0.6576(2) 0.0509(19) Uani 1 1 d . . . . .
C3 C 0.6576(6) 0.5529(2) 0.6162(2) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.674515 0.585123 0.601343 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6890(5) 0.5046(3) 0.59801(18) 0.0479(15) Uani 1 1 d . . . . .
C5 C 0.6660(6) 0.4584(2) 0.6212(2) 0.0486(18) Uani 1 1 d . . . . .
H5 H 0.691859 0.426150 0.609633 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6084(6) 0.4567(2) 0.6596(2) 0.0405(16) Uani 1 1 d . . . . .
C7 C 0.5753(5) 0.5046(2) 0.67821(17) 0.0454(14) Uani 1 1 d . . . . .
H7 H 0.535631 0.504399 0.705392 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5829(6) 0.4058(2) 0.6828(2) 0.0413(16) Uani 1 1 d . . . . .
C9 C 0.7454(5) 0.5037(3) 0.55391(19) 0.0508(16) Uani 1 1 d . . . . .
C10 C 0.7112(6) 0.5305(3) 0.5156(2) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.653859 0.551572 0.519011 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7569(6) 0.5283(3) 0.4710(2) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.729357 0.547373 0.445664 0.073 Uiso 1 1 calc R U . . .
C12 C 0.8430(4) 0.4980(3) 0.46435(16) 0.0396(12) Uani 1 1 d . . . . .
C13 C 0.8814(5) 0.4740(2) 0.5044(2) 0.0415(15) Uani 1 1 d . . . . .
C14 C 0.8323(5) 0.4759(2) 0.5475(2) 0.0444(16) Uani 1 1 d . . . . .
C15 C 0.9718(6) 0.4367(3) 0.5577(2) 0.0556(19) Uani 1 1 d . . . . .
C16 C 1.0521(5) 0.4095(3) 0.5828(2) 0.0531(18) Uani 1 1 d . . . . .
C17 C 1.0811(6) 0.4262(3) 0.6252(3) 0.065(2) Uani 1 1 d . . . . .
H17 H 1.047793 0.455220 0.638964 0.078 Uiso 1 1 calc R U . . .
C18 C 1.1563(7) 0.4030(3) 0.6490(2) 0.070(2) Uani 1 1 d . . . . .
H18 H 1.173206 0.415675 0.679008 0.084 Uiso 1 1 calc R U . . .
C19 C 1.2100(6) 0.3600(3) 0.6296(2) 0.0566(19) Uani 1 1 d . . . . .
C20 C 1.1767(7) 0.3430(3) 0.5866(2) 0.069(2) Uani 1 1 d . . . . .
H20 H 1.208140 0.313624 0.572514 0.082 Uiso 1 1 calc R U . . .
C21 C 1.0998(7) 0.3669(3) 0.5633(3) 0.073(3) Uani 1 1 d . . . . .
H21 H 1.079811 0.353960 0.533760 0.088 Uiso 1 1 calc R U . . .
C22 C 1.2876(7) 0.3331(3) 0.6567(2) 0.057(2) Uani 1 1 d . . . . .
C23 C 0.8925(5) 0.4975(3) 0.41990(17) 0.0430(13) Uani 1 1 d . . . . .
C24 C 0.9109(6) 0.5437(2) 0.3938(2) 0.0425(17) Uani 1 1 d . . . . .
H24 H 0.889391 0.576544 0.406065 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9578(6) 0.5437(2) 0.35178(19) 0.0419(18) Uani 1 1 d . . . . .
C26 C 0.9856(4) 0.4968(3) 0.33191(18) 0.0425(13) Uani 1 1 d . . . . .
H26 H 1.018837 0.496452 0.302865 0.051 Uiso 1 1 calc R U . . .
C27 C 0.9645(6) 0.4492(2) 0.3550(2) 0.0458(19) Uani 1 1 d . . . . .
C28 C 0.9207(6) 0.4502(2) 0.39853(19) 0.0422(17) Uani 1 1 d . . . . .
H28 H 0.909559 0.417896 0.414325 0.051 Uiso 1 1 calc R U . . .
C29 C 0.9682(6) 0.5954(3) 0.3254(2) 0.0478(18) Uani 1 1 d . . . . .
C30 C 0.9834(6) 0.3977(2) 0.3324(2) 0.0399(16) Uani 1 1 d . . . . .
C31 C 0.2340(8) 0.3349(3) 0.7997(3) 0.073(3) Uani 1 1 d . . . . .
H31 H 0.177549 0.352221 0.811751 0.088 Uiso 1 1 calc R U . . .
C32 C 0.7083(8) 0.1687(4) 0.8457(3) 0.075(3) Uani 1 1 d . . . . .
H32 H 0.752738 0.150544 0.865578 0.090 Uiso 1 1 calc R U . . .
C33 C 0.7625(7) 0.1709(3) 0.6904(3) 0.066(2) Uani 1 1 d . . . . .
H33 H 0.815822 0.152687 0.676226 0.079 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.3750 1.7612 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zr2 Zr1 Zr3 59.649(16) . . ?
Zr2 Zr1 Zr4 89.09(2) . . ?
Zr2 Zr1 Zr6 59.945(15) . . ?
Zr4 Zr1 Zr3 59.790(17) . . ?
Zr4 Zr1 Zr6 59.666(16) . . ?
Zr6 Zr1 Zr3 90.09(2) . . ?
O5 Zr1 Zr2 158.69(14) 3_646 . ?
O5 Zr1 Zr3 102.81(15) 3_646 . ?
O5 Zr1 Zr4 70.63(13) 3_646 . ?
O5 Zr1 Zr6 111.84(12) 3_646 . ?
O13 Zr1 Zr2 71.55(14) . . ?
O13 Zr1 Zr3 110.83(16) . . ?
O13 Zr1 Zr4 160.24(15) . . ?
O13 Zr1 Zr6 105.36(17) . . ?
O13 Zr1 O5 129.05(19) . 3_646 ?
O18 Zr1 Zr2 32.31(11) . . ?
O18 Zr1 Zr3 83.39(12) . . ?
O18 Zr1 Zr4 82.62(13) . . ?
O18 Zr1 Zr6 31.76(11) . . ?
O18 Zr1 O5 143.59(16) . 3_646 ?
O18 Zr1 O13 78.9(2) . . ?
O18 Zr1 O19 72.63(15) . . ?
O18 Zr1 O22 69.72(15) . . ?
O18 Zr1 O30 96.6(2) . . ?
O18 Zr1 O31 145.20(17) . . ?
O19 Zr1 Zr2 40.33(10) . . ?
O19 Zr1 Zr3 39.00(12) . . ?
O19 Zr1 Zr4 96.01(13) . . ?
O19 Zr1 Zr6 97.32(11) . . ?
O19 Zr1 O5 132.92(18) . 3_646 ?
O19 Zr1 O13 72.0(2) . . ?
O19 Zr1 O22 125.03(17) . . ?
O22 Zr1 Zr2 95.40(10) . . ?
O22 Zr1 Zr3 97.71(13) . . ?
O22 Zr1 Zr4 41.24(12) . . ?
O22 Zr1 Zr6 37.96(10) . . ?
O22 Zr1 O5 73.89(15) . 3_646 ?
O22 Zr1 O13 134.4(2) . . ?
O23 Zr1 Zr2 82.23(11) . . ?
O23 Zr1 Zr3 31.53(10) . . ?
O23 Zr1 Zr4 32.10(10) . . ?
O23 Zr1 Zr6 83.03(11) . . ?
O23 Zr1 O5 77.08(18) . 3_646 ?
O23 Zr1 O13 142.30(19) . . ?
O23 Zr1 O18 93.36(17) . . ?
O23 Zr1 O19 70.52(16) . . ?
O23 Zr1 O22 73.29(16) . . ?
O23 Zr1 O30 145.3(2) . . ?
O23 Zr1 O31 95.8(2) . . ?
O30 Zr1 Zr2 121.63(19) . . ?
O30 Zr1 Zr3 176.74(18) . . ?
O30 Zr1 Zr4 116.96(18) . . ?
O30 Zr1 Zr6 88.3(2) . . ?
O30 Zr1 O5 75.2(2) . 3_646 ?
O30 Zr1 O13 72.3(2) . . ?
O30 Zr1 O19 144.1(2) . . ?
O30 Zr1 O22 79.3(2) . . ?
O30 Zr1 O31 94.7(3) . . ?
O31 Zr1 Zr2 116.44(13) . . ?
O31 Zr1 Zr3 87.09(19) . . ?
O31 Zr1 Zr4 120.58(19) . . ?
O31 Zr1 Zr6 176.28(15) . . ?
O31 Zr1 O5 71.20(18) . 3_646 ?
O31 Zr1 O13 73.5(2) . . ?
O31 Zr1 O19 78.97(18) . . ?
O31 Zr1 O22 144.95(17) . . ?
Zr1 Zr2 Zr3 60.847(17) . . ?
Zr1 Zr2 Zr5 91.069(17) . . ?
Zr1 Zr2 Zr6 60.660(16) . . ?
Zr3 Zr2 Zr5 60.564(17) . . ?
Zr3 Zr2 Zr6 91.193(17) . . ?
Zr5 Zr2 Zr6 60.532(17) . . ?
O3 Zr2 Zr1 112.79(11) 2_665 . ?
O3 Zr2 Zr3 76.36(11) 2_665 . ?
O3 Zr2 Zr5 110.85(14) 2_665 . ?
O3 Zr2 Zr6 167.48(12) 2_665 . ?
O3 Zr2 O14 75.23(19) 2_665 . ?
O3 Zr2 O17 139.72(17) 2_665 . ?
O3 Zr2 O19 74.89(15) 2_665 . ?
O7 Zr2 Zr1 166.68(12) . . ?
O7 Zr2 Zr3 110.27(13) . . ?
O7 Zr2 Zr5 75.65(12) . . ?
O7 Zr2 Zr6 111.98(11) . . ?
O7 Zr2 O3 72.04(15) . 2_665 ?
O7 Zr2 O14 117.05(17) . . ?
O7 Zr2 O17 73.70(14) . . ?
O7 Zr2 O19 140.74(17) . . ?
O10 Zr2 Zr1 109.85(14) 1_455 . ?
O10 Zr2 Zr3 166.71(12) 1_455 . ?
O10 Zr2 Zr5 112.59(13) 1_455 . ?
O10 Zr2 Zr6 75.62(12) 1_455 . ?
O10 Zr2 O3 116.86(16) 1_455 2_665 ?
O10 Zr2 O7 76.95(19) 1_455 . ?
O10 Zr2 O14 72.30(19) 1_455 . ?
O10 Zr2 O17 74.38(16) 1_455 . ?
O10 Zr2 O19 138.34(19) 1_455 . ?
O14 Zr2 Zr1 76.23(12) . . ?
O14 Zr2 Zr3 112.03(13) . . ?
O14 Zr2 Zr5 167.30(13) . . ?
O14 Zr2 Zr6 111.44(13) . . ?
O14 Zr2 O17 140.89(18) . . ?
O14 Zr2 O19 73.04(17) . . ?
O17 Zr2 Zr1 96.71(10) . . ?
O17 Zr2 Zr3 96.55(10) . . ?
O17 Zr2 Zr5 39.06(11) . . ?
O17 Zr2 Zr6 39.26(10) . . ?
O18 Zr2 Zr1 32.59(11) . . ?
O18 Zr2 Zr3 84.71(12) . . ?
O18 Zr2 Zr5 84.23(13) . . ?
O18 Zr2 Zr6 32.20(11) . . ?
O18 Zr2 O3 144.51(16) . 2_665 ?
O18 Zr2 O7 143.36(15) . . ?
O18 Zr2 O10 83.19(17) . 1_455 ?
O18 Zr2 O14 84.78(18) . . ?
O18 Zr2 O17 71.43(15) . . ?
O18 Zr2 O19 71.32(15) . . ?
O18 Zr2 O20 95.35(16) . . ?
O19 Zr2 Zr1 38.74(11) . . ?
O19 Zr2 Zr3 40.22(12) . . ?
O19 Zr2 Zr5 97.36(12) . . ?
O19 Zr2 Zr6 96.53(10) . . ?
O19 Zr2 O17 124.18(14) . . ?
O20 Zr2 Zr1 84.42(11) . . ?
O20 Zr2 Zr3 32.38(11) . . ?
O20 Zr2 Zr5 32.19(11) . . ?
O20 Zr2 Zr6 84.18(10) . . ?
O20 Zr2 O3 84.52(17) . 2_665 ?
O20 Zr2 O7 83.72(17) . . ?
O20 Zr2 O10 144.06(18) . 1_455 ?
O20 Zr2 O14 143.53(17) . . ?
O20 Zr2 O17 71.22(15) . . ?
O20 Zr2 O19 72.55(17) . . ?
Zr2 Zr3 Zr1 59.504(17) . . ?
Zr2 Zr3 Zr4 88.857(17) . . ?
Zr2 Zr3 Zr5 59.804(16) . . ?
Zr4 Zr3 Zr1 59.538(17) . . ?
Zr4 Zr3 Zr5 59.668(15) . . ?
Zr5 Zr3 Zr1 89.854(19) . . ?
O4 Zr3 Zr1 111.24(15) 2_665 . ?
O4 Zr3 Zr2 71.31(12) 2_665 . ?
O4 Zr3 Zr4 159.61(11) 2_665 . ?
O4 Zr3 Zr5 104.48(12) 2_665 . ?
O4 Zr3 O16 127.58(17) 2_665 . ?
O4 Zr3 O19 73.58(18) 2_665 . ?
O16 Zr3 Zr1 105.74(17) . . ?
O16 Zr3 Zr2 160.91(13) . . ?
O16 Zr3 Zr4 72.52(12) . . ?
O16 Zr3 Zr5 111.54(15) . . ?
O19 Zr3 Zr1 37.74(10) . . ?
O19 Zr3 Zr2 40.51(10) . . ?
O19 Zr3 Zr4 94.60(11) . . ?
O19 Zr3 Zr5 96.89(10) . . ?
O19 Zr3 O16 134.7(2) . . ?
O20 Zr3 Zr1 83.19(14) . . ?
O20 Zr3 Zr2 32.37(15) . . ?
O20 Zr3 Zr4 82.34(10) . . ?
O20 Zr3 Zr5 31.49(12) . . ?
O20 Zr3 O4 78.34(15) . 2_665 ?
O20 Zr3 O16 142.9(2) . . ?
O20 Zr3 O19 72.83(18) . . ?
O20 Zr3 O23 93.01(16) . . ?
O20 Zr3 O24 69.50(16) . . ?
O20 Zr3 O25 97.4(2) . . ?
O20 Zr3 O32 145.9(2) . . ?
O23 Zr3 Zr1 31.28(13) . . ?
O23 Zr3 Zr2 81.91(12) . . ?
O23 Zr3 Zr4 32.06(12) . . ?
O23 Zr3 Zr5 82.92(11) . . ?
O23 Zr3 O4 142.5(2) . 2_665 ?
O23 Zr3 O16 80.03(19) . . ?
O23 Zr3 O19 69.01(16) . . ?
O23 Zr3 O24 72.71(16) . . ?
O23 Zr3 O25 143.6(2) . . ?
O23 Zr3 O32 97.2(2) . . ?
O24 Zr3 Zr1 96.92(12) . . ?
O24 Zr3 Zr2 95.08(11) . . ?
O24 Zr3 Zr4 40.70(11) . . ?
O24 Zr3 Zr5 38.02(10) . . ?
O24 Zr3 O4 134.01(17) . 2_665 ?
O24 Zr3 O16 73.68(18) . . ?
O24 Zr3 O19 123.61(16) . . ?
O25 Zr3 Zr1 174.82(17) . . ?
O25 Zr3 Zr2 123.03(17) . . ?
O25 Zr3 Zr4 115.39(18) . . ?
O25 Zr3 Zr5 88.06(19) . . ?
O25 Zr3 O4 73.9(2) . 2_665 ?
O25 Zr3 O16 70.7(2) . . ?
O25 Zr3 O19 147.3(2) . . ?
O25 Zr3 O24 78.6(2) . . ?
O25 Zr3 O32 93.4(3) . . ?
O32 Zr3 Zr1 88.89(19) . . ?
O32 Zr3 Zr2 117.56(17) . . ?
O32 Zr3 Zr4 121.47(15) . . ?
O32 Zr3 Zr5 177.34(17) . . ?
O32 Zr3 O4 73.83(19) . 2_665 ?
O32 Zr3 O16 71.1(2) . . ?
O32 Zr3 O19 80.7(2) . . ?
O32 Zr3 O24 144.52(18) . . ?
Zr1 Zr4 Zr3 60.672(17) . . ?
Zr1 Zr4 Zr5 90.980(17) . . ?
Zr1 Zr4 Zr6 60.700(18) . . ?
Zr5 Zr4 Zr3 60.477(15) . . ?
Zr6 Zr4 Zr3 91.198(17) . . ?
Zr6 Zr4 Zr5 60.658(17) . . ?
O2 Zr4 Zr1 111.62(14) 4_456 . ?
O2 Zr4 Zr3 167.14(12) 4_456 . ?
O2 Zr4 Zr5 111.52(11) 4_456 . ?
O2 Zr4 Zr6 75.94(12) 4_456 . ?
O2 Zr4 O22 73.74(16) 4_456 . ?
O2 Zr4 O24 140.74(17) 4_456 . ?
O6 Zr4 Zr1 75.35(13) 3_646 . ?
O6 Zr4 Zr3 110.73(12) 3_646 . ?
O6 Zr4 Zr5 166.32(13) 3_646 . ?
O6 Zr4 Zr6 111.44(14) 3_646 . ?
O6 Zr4 O2 74.97(16) 3_646 4_456 ?
O6 Zr4 O15 73.70(19) 3_646 . ?
O6 Zr4 O22 73.26(17) 3_646 . ?
O6 Zr4 O24 140.72(16) 3_646 . ?
O12 Zr4 Zr1 167.36(13) . . ?
O12 Zr4 Zr3 112.76(13) . . ?
O12 Zr4 Zr5 76.46(12) . . ?
O12 Zr4 Zr6 110.56(14) . . ?
O12 Zr4 O2 72.55(19) . 4_456 ?
O12 Zr4 O6 117.22(18) . 3_646 ?
O12 Zr4 O15 76.2(2) . . ?
O12 Zr4 O22 139.88(17) . . ?
O12 Zr4 O24 74.51(17) . . ?
O15 Zr4 Zr1 110.43(14) . . ?
O15 Zr4 Zr3 75.18(11) . . ?
O15 Zr4 Zr5 111.50(13) . . ?
O15 Zr4 Zr6 166.36(11) . . ?
O15 Zr4 O2 117.68(16) . 4_456 ?
O15 Zr4 O22 140.15(18) . . ?
O15 Zr4 O24 73.46(16) . . ?
O21 Zr4 Zr1 84.47(12) . . ?
O21 Zr4 Zr3 84.19(11) . . ?
O21 Zr4 Zr5 32.14(13) . . ?
O21 Zr4 Zr6 32.60(13) . . ?
O21 Zr4 O2 84.79(15) . 4_456 ?
O21 Zr4 O6 143.29(19) . 3_646 ?
O21 Zr4 O12 84.06(18) . . ?
O21 Zr4 O15 142.86(19) . . ?
O21 Zr4 O22 71.79(17) . . ?
O21 Zr4 O23 94.86(15) . . ?
O21 Zr4 O24 71.06(16) . . ?
O22 Zr4 Zr1 38.99(10) . . ?
O22 Zr4 Zr3 96.48(10) . . ?
O22 Zr4 Zr5 96.56(10) . . ?
O22 Zr4 Zr6 39.24(9) . . ?
O23 Zr4 Zr1 32.12(13) . . ?
O23 Zr4 Zr3 32.34(12) . . ?
O23 Zr4 Zr5 83.86(11) . . ?
O23 Zr4 Zr6 84.00(12) . . ?
O23 Zr4 O2 142.95(19) . 4_456 ?
O23 Zr4 O6 84.15(16) . 3_646 ?
O23 Zr4 O12 144.40(18) . . ?
O23 Zr4 O15 84.01(18) . . ?
O23 Zr4 O22 71.06(16) . . ?
O23 Zr4 O24 71.57(17) . . ?
O24 Zr4 Zr1 96.71(12) . . ?
O24 Zr4 Zr3 39.30(12) . . ?
O24 Zr4 Zr5 38.93(11) . . ?
O24 Zr4 Zr6 96.54(11) . . ?
O24 Zr4 O22 123.64(15) . . ?
Zr2 Zr5 Zr3 59.632(16) . . ?
Zr2 Zr5 Zr6 59.850(17) . . ?
Zr3 Zr5 Zr6 90.25(2) . . ?
Zr4 Zr5 Zr2 88.866(19) . . ?
Zr4 Zr5 Zr3 59.855(15) . . ?
Zr4 Zr5 Zr6 59.655(16) . . ?
O8 Zr5 Zr2 72.19(12) . . ?
O8 Zr5 Zr3 104.59(12) . . ?
O8 Zr5 Zr4 160.39(12) . . ?
O8 Zr5 Zr6 112.11(14) . . ?
O11 Zr5 Zr2 160.37(14) . . ?
O11 Zr5 Zr3 111.72(14) . . ?
O11 Zr5 Zr4 72.05(13) . . ?
O11 Zr5 Zr6 104.85(15) . . ?
O11 Zr5 O8 127.20(18) . . ?
O17 Zr5 Zr2 41.65(11) . . ?
O17 Zr5 Zr3 98.06(11) . . ?
O17 Zr5 Zr4 95.38(10) . . ?
O17 Zr5 Zr6 38.16(10) . . ?
O17 Zr5 O8 73.99(17) . . ?
O17 Zr5 O11 133.51(19) . . ?
O20 Zr5 Zr2 32.20(13) . . ?
O20 Zr5 Zr3 31.51(11) . . ?
O20 Zr5 Zr4 82.52(10) . . ?
O20 Zr5 Zr6 83.56(14) . . ?
O20 Zr5 O8 78.72(15) . . ?
O20 Zr5 O11 143.16(18) . . ?
O20 Zr5 O17 73.82(17) . . ?
O20 Zr5 O21 93.77(17) . . ?
O20 Zr5 O24 69.91(15) . . ?
O20 Zr5 O26 96.7(2) . . ?
O20 Zr5 O27 146.82(19) . . ?
O21 Zr5 Zr2 82.74(12) . . ?
O21 Zr5 Zr3 83.38(11) . . ?
O21 Zr5 Zr4 31.84(11) . . ?
O21 Zr5 Zr6 31.90(12) . . ?
O21 Zr5 O8 143.95(18) . . ?
O21 Zr5 O11 78.59(19) . . ?
O21 Zr5 O17 70.07(16) . . ?
O21 Zr5 O24 72.57(16) . . ?
O21 Zr5 O26 145.3(2) . . ?
O21 Zr5 O27 96.4(2) . . ?
O24 Zr5 Zr2 95.28(13) . . ?
O24 Zr5 Zr3 38.41(11) . . ?
O24 Zr5 Zr4 40.75(11) . . ?
O24 Zr5 Zr6 97.26(12) . . ?
O24 Zr5 O8 133.92(16) . . ?
O24 Zr5 O11 73.43(18) . . ?
O24 Zr5 O17 124.99(17) . . ?
O26 Zr5 Zr2 121.46(18) . . ?
O26 Zr5 Zr3 88.52(18) . . ?
O26 Zr5 Zr4 117.57(15) . . ?
O26 Zr5 Zr6 177.18(15) . . ?
O26 Zr5 O8 70.7(2) . . ?
O26 Zr5 O11 73.3(2) . . ?
O26 Zr5 O17 144.58(19) . . ?
O26 Zr5 O24 80.2(2) . . ?
O27 Zr5 Zr2 118.53(17) . . ?
O27 Zr5 Zr3 178.16(18) . . ?
O27 Zr5 Zr4 120.63(15) . . ?
O27 Zr5 Zr6 88.60(19) . . ?
O27 Zr5 O8 74.53(19) . . ?
O27 Zr5 O11 70.0(2) . . ?
O27 Zr5 O17 80.1(2) . . ?
O27 Zr5 O24 143.23(19) . . ?
O27 Zr5 O26 92.7(3) . . ?
Zr2 Zr6 Zr1 59.395(15) . . ?
Zr2 Zr6 Zr5 59.617(16) . . ?
Zr4 Zr6 Zr1 59.634(16) . . ?
Zr4 Zr6 Zr2 88.751(17) . . ?
Zr4 Zr6 Zr5 59.687(17) . . ?
Zr5 Zr6 Zr1 89.803(19) . . ?
O1 Zr6 Zr1 110.83(11) 4_456 . ?
O1 Zr6 Zr2 159.29(13) 4_456 . ?
O1 Zr6 Zr4 70.98(12) 4_456 . ?
O1 Zr6 Zr5 104.55(15) 4_456 . ?
O9 Zr6 Zr1 105.88(14) 1_455 . ?
O9 Zr6 Zr2 71.93(12) 1_455 . ?
O9 Zr6 Zr4 160.42(12) 1_455 . ?
O9 Zr6 Zr5 110.48(15) 1_455 . ?
O9 Zr6 O1 128.52(17) 1_455 4_456 ?
O17 Zr6 Zr1 97.62(10) . . ?
O17 Zr6 Zr2 41.54(11) . . ?
O17 Zr6 Zr4 95.14(11) . . ?
O17 Zr6 Zr5 37.88(11) . . ?
O17 Zr6 O1 133.61(19) . 4_456 ?
O17 Zr6 O9 72.69(18) . 1_455 ?
O18 Zr6 Zr1 31.69(11) . . ?
O18 Zr6 Zr2 31.85(11) . . ?
O18 Zr6 Zr4 82.54(12) . . ?
O18 Zr6 Zr5 83.13(12) . . ?
O18 Zr6 O1 142.47(15) . 4_456 ?
O18 Zr6 O9 79.31(17) . 1_455 ?
O18 Zr6 O17 73.37(15) . . ?
O18 Zr6 O21 93.45(17) . . ?
O18 Zr6 O22 69.43(15) . . ?
O18 Zr6 O28 146.07(16) . . ?
O18 Zr6 O29 95.1(2) . . ?
O21 Zr6 Zr1 83.08(11) . . ?
O21 Zr6 Zr2 82.35(11) . . ?
O21 Zr6 Zr4 32.06(10) . . ?
O21 Zr6 Zr5 31.67(10) . . ?
O21 Zr6 O1 78.15(18) . 4_456 ?
O21 Zr6 O9 142.04(18) . 1_455 ?
O21 Zr6 O17 69.55(15) . . ?
O21 Zr6 O22 73.27(16) . . ?
O21 Zr6 O28 94.5(2) . . ?
O21 Zr6 O29 146.17(17) . . ?
O22 Zr6 Zr1 37.74(10) . . ?
O22 Zr6 Zr2 94.66(10) . . ?
O22 Zr6 Zr4 41.26(13) . . ?
O22 Zr6 Zr5 97.49(13) . . ?
O22 Zr6 O1 73.14(15) . 4_456 ?
O22 Zr6 O9 134.9(2) . 1_455 ?
O22 Zr6 O17 124.59(15) . . ?
O28 Zr6 Zr1 176.14(15) . . ?
O28 Zr6 Zr2 117.38(12) . . ?
O28 Zr6 Zr4 119.27(16) . . ?
O28 Zr6 Zr5 86.57(17) . . ?
O28 Zr6 O1 71.46(16) . 4_456 ?
O28 Zr6 O9 74.2(2) . 1_455 ?
O28 Zr6 O17 78.69(17) . . ?
O28 Zr6 O22 144.22(16) . . ?
O28 Zr6 O29 96.4(2) . . ?
O29 Zr6 Zr1 87.31(17) . . ?
O29 Zr6 Zr2 119.82(16) . . ?
O29 Zr6 Zr4 117.42(14) . . ?
O29 Zr6 Zr5 176.76(16) . . ?
O29 Zr6 O1 75.2(2) . 4_456 ?
O29 Zr6 O9 71.8(2) . 1_455 ?
O29 Zr6 O17 144.12(17) . . ?
O29 Zr6 O22 79.32(19) . . ?
C30 O1 Zr6 135.7(4) . 4_556 ?
C30 O2 Zr4 131.3(4) . 4_556 ?
C29 O3 Zr2 129.3(4) . 2_664 ?
C29 O4 Zr3 135.0(4) . 2_664 ?
C1 O5 Zr1 134.4(5) . 3_656 ?
C1 O6 Zr4 130.7(4) . 3_656 ?
C8 O7 Zr2 131.8(4) . . ?
C8 O8 Zr5 131.3(4) . . ?
C22 O9 Zr6 132.8(5) . 1_655 ?
C22 O10 Zr2 130.7(4) . 1_655 ?
C33 O11 Zr5 132.1(5) . . ?
C33 O12 Zr4 128.9(5) . . ?
C31 O13 Zr1 132.7(6) . . ?
C31 O14 Zr2 130.0(5) . . ?
C32 O15 Zr4 133.9(5) . . ?
C32 O16 Zr3 132.5(5) . . ?
Zr5 O17 Zr2 99.29(16) . . ?
Zr5 O17 Zr6 103.96(16) . . ?
Zr6 O17 Zr2 99.20(16) . . ?
Zr1 O18 Zr6 116.55(19) . . ?
Zr2 O18 Zr1 115.10(18) . . ?
Zr2 O18 Zr6 116.0(2) . . ?
Zr1 O19 Zr2 100.93(17) . . ?
Zr1 O19 Zr3 103.26(17) . . ?
Zr3 O19 Zr2 99.27(17) . . ?
Zr2 O20 Zr3 115.2(2) . . ?
Zr5 O20 Zr2 115.61(19) . . ?
Zr5 O20 Zr3 117.0(2) . . ?
Zr4 O21 Zr5 116.0(2) . . ?
Zr4 O21 Zr6 115.3(2) . . ?
Zr5 O21 Zr6 116.43(17) . . ?
Zr1 O22 Zr4 99.77(17) . . ?
Zr1 O22 Zr6 104.30(15) . . ?
Zr6 O22 Zr4 99.49(18) . . ?
Zr1 O23 Zr3 117.18(19) . . ?
Zr4 O23 Zr1 115.78(19) . . ?
Zr4 O23 Zr3 115.6(2) . . ?
Zr3 O24 Zr4 100.00(19) . . ?
Zr5 O24 Zr3 103.57(17) . . ?
Zr5 O24 Zr4 100.32(18) . . ?
C15 N1 C13 106.4(6) . . ?
C15 N2 C14 103.8(5) . . ?
O5 C1 O6 127.1(6) . . ?
O5 C1 C2 118.5(7) . . ?
O6 C1 C2 114.2(7) . . ?
C3 C2 C1 118.8(6) . . ?
C7 C2 C1 121.6(6) . . ?
C7 C2 C3 119.4(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C9 119.4(6) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 C9 121.2(6) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 C4 123.5(6) . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C7 118.0(6) . . ?
C5 C6 C8 121.8(5) . . ?
C7 C6 C8 120.3(6) . . ?
C2 C7 C6 121.2(5) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O7 C8 O8 128.1(5) . . ?
O7 C8 C6 116.4(6) . . ?
O8 C8 C6 115.4(6) . . ?
C10 C9 C4 120.3(6) . . ?
C10 C9 C14 115.5(5) . . ?
C14 C9 C4 124.2(6) . . ?
C9 C10 H10 118.1 . . ?
C9 C10 C11 123.8(7) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C23 120.6(5) . . ?
C13 C12 C11 115.7(5) . . ?
C13 C12 C23 123.4(5) . . ?
N1 C13 C12 131.3(6) . . ?
N1 C13 C14 106.5(5) . . ?
C12 C13 C14 122.1(6) . . ?
N2 C14 C9 127.2(5) . . ?
N2 C14 C13 109.8(6) . . ?
C9 C14 C13 122.5(5) . . ?
N1 C15 N2 113.4(6) . . ?
N1 C15 C16 126.7(7) . . ?
N2 C15 C16 119.9(6) . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 C21 118.5(7) . . ?
C21 C16 C15 120.9(6) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.5(7) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(7) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C22 120.7(6) . . ?
C20 C19 C18 114.8(7) . . ?
C20 C19 C22 124.1(7) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 C19 123.0(7) . . ?
C21 C20 H20 118.5 . . ?
C16 C21 C20 120.0(7) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O9 C22 O10 128.9(7) . . ?
O9 C22 C19 117.2(6) . . ?
O10 C22 C19 113.8(6) . . ?
C24 C23 C12 123.1(6) . . ?
C28 C23 C12 121.5(6) . . ?
C28 C23 C24 115.3(5) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 C23 123.5(6) . . ?
C25 C24 H24 118.3 . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 C29 118.9(6) . . ?
C26 C25 C29 120.8(6) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.3(5) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C30 120.8(6) . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 C30 119.2(5) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 C23 122.0(5) . . ?
C27 C28 H28 119.0 . . ?
O3 C29 C25 115.5(6) . . ?
O4 C29 O3 127.6(6) . . ?
O4 C29 C25 116.9(6) . . ?
O1 C30 O2 124.7(6) . . ?
O1 C30 C27 118.5(6) . . ?
O2 C30 C27 116.8(5) . . ?
O13 C31 H31 115.5 . . ?
O14 C31 O13 129.0(9) . . ?
O14 C31 H31 115.5 . . ?
O15 C32 O16 125.6(8) . . ?
O15 C32 H32 117.2 . . ?
O16 C32 H32 117.2 . . ?
O11 C33 O12 130.2(8) . . ?
O11 C33 H33 114.9 . . ?
O12 C33 H33 114.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr2 3.4958(7) . ?
Zr1 Zr3 3.5430(10) . ?
Zr1 Zr4 3.5030(9) . ?
Zr1 Zr6 3.5406(8) . ?
Zr1 O5 2.290(4) 3_646 ?
Zr1 O13 2.268(6) . ?
Zr1 O18 2.079(4) . ?
Zr1 O19 2.228(4) . ?
Zr1 O22 2.236(4) . ?
Zr1 O23 2.068(5) . ?
Zr1 O30 2.153(7) . ?
Zr1 O31 2.213(5) . ?
Zr2 Zr3 3.5010(8) . ?
Zr2 Zr5 3.5071(9) . ?
Zr2 Zr6 3.5155(7) . ?
Zr2 O3 2.202(4) 2_665 ?
Zr2 O7 2.198(4) . ?
Zr2 O10 2.196(4) 1_455 ?
Zr2 O14 2.235(5) . ?
Zr2 O17 2.362(4) . ?
Zr2 O18 2.063(4) . ?
Zr2 O19 2.304(4) . ?
Zr2 O20 2.072(5) . ?
Zr3 Zr4 3.5120(7) . ?
Zr3 Zr5 3.5339(8) . ?
Zr3 O4 2.260(4) 2_665 ?
Zr3 O16 2.292(5) . ?
Zr3 O19 2.291(5) . ?
Zr3 O20 2.073(4) . ?
Zr3 O23 2.083(4) . ?
Zr3 O24 2.259(5) . ?
Zr3 O25 2.145(7) . ?
Zr3 O32 2.181(5) . ?
Zr4 Zr5 3.5053(7) . ?
Zr4 Zr6 3.5041(8) . ?
Zr4 O2 2.208(4) 4_456 ?
Zr4 O6 2.194(4) 3_646 ?
Zr4 O12 2.189(5) . ?
Zr4 O15 2.206(5) . ?
Zr4 O21 2.058(4) . ?
Zr4 O22 2.343(5) . ?
Zr4 O23 2.067(4) . ?
Zr4 O24 2.326(4) . ?
Zr5 Zr6 3.5395(9) . ?
Zr5 O8 2.286(4) . ?
Zr5 O11 2.277(5) . ?
Zr5 O17 2.239(5) . ?
Zr5 O20 2.072(4) . ?
Zr5 O21 2.075(4) . ?
Zr5 O24 2.239(4) . ?
Zr5 O26 2.197(7) . ?
Zr5 O27 2.186(5) . ?
Zr6 O1 2.282(4) 4_456 ?
Zr6 O9 2.281(5) 1_455 ?
Zr6 O17 2.254(4) . ?
Zr6 O18 2.083(4) . ?
Zr6 O21 2.089(5) . ?
Zr6 O22 2.248(4) . ?
Zr6 O28 2.211(5) . ?
Zr6 O29 2.216(7) . ?
O1 C30 1.238(8) . ?
O2 C30 1.280(7) . ?
O3 C29 1.273(8) . ?
O4 C29 1.247(9) . ?
O5 C1 1.190(9) . ?
O6 C1 1.268(9) . ?
O7 C8 1.235(8) . ?
O8 C8 1.288(8) . ?
O9 C22 1.244(8) . ?
O10 C22 1.265(8) . ?
O11 C33 1.254(8) . ?
O12 C33 1.276(9) . ?
O13 C31 1.310(9) . ?
O14 C31 1.182(10) . ?
O15 C32 1.247(10) . ?
O16 C32 1.298(10) . ?
N1 C13 1.376(8) . ?
N1 C15 1.348(8) . ?
N2 C14 1.378(8) . ?
N2 C15 1.366(9) . ?
C1 C2 1.486(9) . ?
C2 C3 1.430(9) . ?
C2 C7 1.392(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(9) . ?
C4 C5 1.385(9) . ?
C4 C9 1.483(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(10) . ?
C6 C7 1.403(8) . ?
C6 C8 1.493(8) . ?
C7 H7 0.9500 . ?
C9 C10 1.376(9) . ?
C9 C14 1.388(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.428(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.414(9) . ?
C12 C13 1.403(8) . ?
C12 C23 1.446(7) . ?
C13 C14 1.409(8) . ?
C15 C16 1.479(10) . ?
C16 C17 1.351(10) . ?
C16 C21 1.379(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.425(10) . ?
C19 C20 1.387(10) . ?
C19 C22 1.478(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(11) . ?
C21 H21 0.9500 . ?
C23 C24 1.414(8) . ?
C23 C28 1.400(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(9) . ?
C25 C26 1.372(8) . ?
C25 C29 1.522(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.407(8) . ?
C27 C28 1.386(9) . ?
C27 C30 1.483(8) . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O5 C1 O6 17.2(14) 3_656 . . . ?
Zr1 O5 C1 C2 -167.4(5) 3_656 . . . ?
Zr1 O13 C31 O14 8.0(17) . . . . ?
Zr2 O3 C29 O4 -5.7(11) 2_664 . . . ?
Zr2 O3 C29 C25 177.3(4) 2_664 . . . ?
Zr2 O7 C8 O8 -5.4(10) . . . . ?
Zr2 O7 C8 C6 178.7(4) . . . . ?
Zr2 O10 C22 O9 -1.8(15) 1_655 . . . ?
Zr2 O10 C22 C19 174.6(5) 1_655 . . . ?
Zr2 O14 C31 O13 -0.7(16) . . . . ?
Zr3 O4 C29 O3 -1.6(12) 2_664 . . . ?
Zr3 O4 C29 C25 175.3(5) 2_664 . . . ?
Zr3 O16 C32 O15 -6.4(17) . . . . ?
Zr4 O2 C30 O1 7.3(11) 4_556 . . . ?
Zr4 O2 C30 C27 -171.3(5) 4_556 . . . ?
Zr4 O6 C1 O5 -4.1(12) 3_656 . . . ?
Zr4 O6 C1 C2 -179.7(5) 3_656 . . . ?
Zr4 O12 C33 O11 6.3(15) . . . . ?
Zr4 O15 C32 O16 -0.1(16) . . . . ?
Zr5 O8 C8 O7 13.4(10) . . . . ?
Zr5 O8 C8 C6 -170.7(4) . . . . ?
Zr5 O11 C33 O12 -0.2(16) . . . . ?
Zr6 O1 C30 O2 -17.3(12) 4_556 . . . ?
Zr6 O1 C30 C27 161.3(5) 4_556 . . . ?
Zr6 O9 C22 O10 -0.8(16) 1_655 . . . ?
Zr6 O9 C22 C19 -177.1(5) 1_655 . . . ?
O5 C1 C2 C3 -19.6(12) . . . . ?
O5 C1 C2 C7 154.6(8) . . . . ?
O6 C1 C2 C3 156.4(7) . . . . ?
O6 C1 C2 C7 -29.4(11) . . . . ?
N1 C13 C14 N2 2.7(8) . . . . ?
N1 C13 C14 C9 174.7(7) . . . . ?
N1 C15 C16 C17 140.0(9) . . . . ?
N1 C15 C16 C21 -39.5(13) . . . . ?
N2 C15 C16 C17 -41.2(12) . . . . ?
N2 C15 C16 C21 139.4(8) . . . . ?
C1 C2 C3 C4 173.8(8) . . . . ?
C1 C2 C7 C6 -173.0(8) . . . . ?
C2 C3 C4 C5 -2.1(11) . . . . ?
C2 C3 C4 C9 177.1(7) . . . . ?
C3 C2 C7 C6 1.1(11) . . . . ?
C3 C4 C5 C6 4.4(11) . . . . ?
C3 C4 C9 C10 -50.0(11) . . . . ?
C3 C4 C9 C14 131.7(8) . . . . ?
C4 C5 C6 C7 -3.7(12) . . . . ?
C4 C5 C6 C8 178.2(7) . . . . ?
C4 C9 C10 C11 -175.0(8) . . . . ?
C4 C9 C14 N2 -12.6(12) . . . . ?
C4 C9 C14 C13 177.0(7) . . . . ?
C5 C4 C9 C10 129.2(8) . . . . ?
C5 C4 C9 C14 -49.1(11) . . . . ?
C5 C6 C7 C2 0.9(10) . . . . ?
C5 C6 C8 O7 -152.8(7) . . . . ?
C5 C6 C8 O8 30.8(10) . . . . ?
C7 C2 C3 C4 -0.5(12) . . . . ?
C7 C6 C8 O7 29.2(10) . . . . ?
C7 C6 C8 O8 -147.2(6) . . . . ?
C8 C6 C7 C2 179.0(8) . . . . ?
C9 C4 C5 C6 -174.8(7) . . . . ?
C9 C10 C11 C12 -0.8(13) . . . . ?
C10 C9 C14 N2 169.0(7) . . . . ?
C10 C9 C14 C13 -1.4(11) . . . . ?
C10 C11 C12 C13 -3.8(11) . . . . ?
C10 C11 C12 C23 -177.1(7) . . . . ?
C11 C12 C13 N1 -171.6(7) . . . . ?
C11 C12 C13 C14 5.8(10) . . . . ?
C11 C12 C23 C24 44.8(10) . . . . ?
C11 C12 C23 C28 -131.4(8) . . . . ?
C12 C13 C14 N2 -175.3(6) . . . . ?
C12 C13 C14 C9 -3.3(11) . . . . ?
C12 C23 C24 C25 179.8(7) . . . . ?
C12 C23 C28 C27 177.2(7) . . . . ?
C13 N1 C15 N2 2.5(9) . . . . ?
C13 N1 C15 C16 -178.5(8) . . . . ?
C13 C12 C23 C24 -127.9(7) . . . . ?
C13 C12 C23 C28 55.9(10) . . . . ?
C14 N2 C15 N1 -0.8(9) . . . . ?
C14 N2 C15 C16 -179.8(7) . . . . ?
C14 C9 C10 C11 3.4(12) . . . . ?
C15 N1 C13 C12 174.6(7) . . . . ?
C15 N1 C13 C14 -3.1(8) . . . . ?
C15 N2 C14 C9 -172.7(7) . . . . ?
C15 N2 C14 C13 -1.2(8) . . . . ?
C15 C16 C17 C18 -178.5(8) . . . . ?
C15 C16 C21 C20 178.1(8) . . . . ?
C16 C17 C18 C19 1.2(15) . . . . ?
C17 C16 C21 C20 -1.4(14) . . . . ?
C17 C18 C19 C20 -2.8(13) . . . . ?
C17 C18 C19 C22 -176.5(8) . . . . ?
C18 C19 C20 C21 2.4(14) . . . . ?
C18 C19 C22 O9 153.8(9) . . . . ?
C18 C19 C22 O10 -23.0(12) . . . . ?
C19 C20 C21 C16 -0.3(15) . . . . ?
C20 C19 C22 O9 -19.2(14) . . . . ?
C20 C19 C22 O10 163.9(8) . . . . ?
C21 C16 C17 C18 0.9(14) . . . . ?
C22 C19 C20 C21 175.8(9) . . . . ?
C23 C12 C13 N1 1.4(12) . . . . ?
C23 C12 C13 C14 178.8(6) . . . . ?
C23 C24 C25 C26 3.1(12) . . . . ?
C23 C24 C25 C29 176.4(7) . . . . ?
C24 C23 C28 C27 0.7(10) . . . . ?
C24 C25 C26 C27 0.6(10) . . . . ?
C24 C25 C29 O3 163.9(7) . . . . ?
C24 C25 C29 O4 -13.4(11) . . . . ?
C25 C26 C27 C28 -3.4(10) . . . . ?
C25 C26 C27 C30 173.2(8) . . . . ?
C26 C25 C29 O3 -22.9(10) . . . . ?
C26 C25 C29 O4 159.8(7) . . . . ?
C26 C27 C28 C23 2.8(12) . . . . ?
C26 C27 C30 O1 -163.4(7) . . . . ?
C26 C27 C30 O2 15.2(11) . . . . ?
C28 C23 C24 C25 -3.7(10) . . . . ?
C28 C27 C30 O1 13.3(12) . . . . ?
C28 C27 C30 O2 -168.1(7) . . . . ?
C29 C25 C26 C27 -172.6(8) . . . . ?
C30 C27 C28 C23 -174.0(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.485(10)
2 0.515(10)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.324 -0.885 -0.595 6493.9 1745.8 ?
