#------------------------------------------------------------------------------
#$Date: 2019-11-10 00:58:05 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515316.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_4515316
loop_
_publ_author_name
'Zhang, Yong-Zheng'
'He, Tao'
'Kong, Xiang-Jing'
'Lv, Xiu-Liang'
'Wu, Xue-Qian'
'Li, Jian-Rong'
_publ_section_title
;
 Tuning Water Sorption in Highly Stable Zr(IV)-Metal-Organic Frameworks
 through Local Functionalization of Metal Clusters.
;
_journal_issue                   33
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              27868
_journal_page_last               27874
_journal_paper_doi               10.1021/acsami.8b09333
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C102 H54 O35 Zr6'
_chemical_formula_weight         2386.77
_space_group_crystal_system      cubic
_space_group_IT_number           212
_space_group_name_Hall           'P 4acd 2ab 3'
_space_group_name_H-M_alt        'P 43 3 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.8831(2)
_cell_length_b                   32.8831(2)
_cell_length_c                   32.8831(2)
_cell_measurement_reflns_used    6358
_cell_measurement_temperature    173(10)
_cell_measurement_theta_max      74.0140
_cell_measurement_theta_min      4.4350
_cell_volume                     35556.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(10)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.011
_diffrn_reflns_theta_max         67.011
_diffrn_reflns_theta_min         3.292
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_description       block
_exptl_crystal_F_000             9488
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
; 
 Flack x determined using 3368 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10593
_refine_ls_number_restraints     742
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8959
_reflns_number_total             10593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b09333_si_003.cif
_cod_data_source_block           BUT-46B
_cod_original_cell_volume        35556.4(6)
_cod_database_code               4515316
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'y+3/4, -x+3/4, z+1/4'
'-y+3/4, x+1/4, z+3/4'
'x+1/4, z+3/4, -y+3/4'
'-x+3/4, z+1/4, y+3/4'
'-x+1/4, -z+1/4, -y+1/4'
'x+3/4, -z+3/4, y+1/4'
'z+1/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+1/4'
'-z+3/4, y+1/4, x+3/4'
'-z+1/4, -y+1/4, -x+1/4'
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 0.7124(5) 0.4010(4) 0.2528(5) 0.037(3) Uani 0.5 1 d D U P A 2
C2 C 0.6931(5) 0.4404(4) 0.2410(5) 0.033(4) Uani 0.5 1 d D U P A 2
C3 C 0.7016(6) 0.4744(5) 0.2641(6) 0.035(5) Uani 0.5 1 d D U P A 2
H3 H 0.719446 0.473418 0.286009 0.041 Uiso 0.5 1 calc R U P A 2
C4 C 0.6820(8) 0.5103(6) 0.2531(9) 0.033(5) Uani 0.5 1 d D U P A 2
H4 H 0.683568 0.532577 0.270416 0.040 Uiso 0.5 1 calc R U P A 2
C5 C 0.6604(14) 0.5141(10) 0.2175(13) 0.042(6) Uani 0.5 1 d D U P A 2
C6 C 0.6524(9) 0.4786(9) 0.1946(10) 0.047(7) Uani 0.5 1 d D U P A 2
H6 H 0.635617 0.479632 0.171887 0.056 Uiso 0.5 1 calc R U P A 2
C7 C 0.6701(5) 0.4421(7) 0.2068(5) 0.044(4) Uani 0.5 1 d D U P A 2
H7 H 0.666198 0.418732 0.191344 0.052 Uiso 0.5 1 calc R U P A 2
O11 O 0.7384(4) 0.3990(4) 0.2824(4) 0.041(3) Uani 0.5 1 d D U P A 2
O12 O 0.7044(3) 0.3699(2) 0.2310(3) 0.033(2) Uani 0.5 1 d D U P A 2
C1' C 0.7401(7) 0.4067(5) 0.2419(6) 0.065(5) Uani 0.5 1 d D U P A 1
C2' C 0.7128(6) 0.4428(5) 0.2336(6) 0.046(4) Uani 0.5 1 d D U P A 1
C3' C 0.7163(7) 0.4764(6) 0.2587(7) 0.045(6) Uani 0.5 1 d D U P A 1
H3' H 0.733076 0.475430 0.281522 0.054 Uiso 0.5 1 calc R U P A 1
C4' C 0.6946(8) 0.5116(7) 0.2496(10) 0.040(6) Uani 0.5 1 d D U P A 1
H4' H 0.697423 0.534373 0.266114 0.047 Uiso 0.5 1 calc R U P A 1
C5' C 0.6691(14) 0.5131(9) 0.2166(13) 0.042(7) Uani 0.5 1 d D U P A 1
C6' C 0.6650(8) 0.4778(8) 0.1926(9) 0.037(6) Uani 0.5 1 d D U P A 1
H6' H 0.646162 0.477214 0.171526 0.045 Uiso 0.5 1 calc R U P A 1
C7' C 0.6891(6) 0.4437(6) 0.2004(5) 0.042(4) Uani 0.5 1 d D U P A 1
H7' H 0.688696 0.421737 0.182635 0.051 Uiso 0.5 1 calc R U P A 1
O11' O 0.7650(7) 0.4063(6) 0.2724(6) 0.111(9) Uani 0.5 1 d D U P A 1
O12' O 0.7444(4) 0.3790(3) 0.2139(4) 0.055(3) Uani 0.5 1 d D U P A 1
O1 O 0.7933(4) 0.2824(4) 0.1340(3) 0.051(3) Uani 0.5 1 d . U P . 2
C41 C 0.7699(6) 0.3171(7) 0.1274(5) 0.059(5) Uani 0.5 1 d . U P A 2
H41 H 0.778454 0.333255 0.105826 0.070 Uiso 0.5 1 calc R U P A 2
O4 O 0.7380(4) 0.3307(4) 0.1466(4) 0.030(3) Uiso 0.5 1 d . U P A 2
O4' O 0.7490(4) 0.3332(5) 0.1497(5) 0.041(4) Uiso 0.5 1 d . U P A 1
C8 C 0.6462(3) 0.5518(3) 0.2027(3) 0.049(2) Uani 1 1 d . U . . .
C9 C 0.6175(3) 0.5749(3) 0.2247(2) 0.047(2) Uani 1 1 d . U . . .
C10 C 0.5989(3) 0.6076(3) 0.2057(3) 0.050(2) Uani 1 1 d . U . . .
H10 H 0.579398 0.622455 0.219882 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6084(3) 0.6191(3) 0.1660(3) 0.045(2) Uani 1 1 d . U . . .
C12 C 0.6390(3) 0.5973(3) 0.1451(2) 0.045(2) Uani 1 1 d . U . . .
C13 C 0.6563(3) 0.5642(3) 0.1638(2) 0.049(2) Uani 1 1 d . U . . .
H13 H 0.675770 0.549333 0.149670 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6058(3) 0.5644(3) 0.2680(3) 0.053(2) Uani 1 1 d . U . . .
C15 C 0.5935(3) 0.5257(3) 0.2781(3) 0.054(2) Uani 1 1 d . U . . .
H15 H 0.592739 0.505338 0.258445 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5821(3) 0.5173(3) 0.3180(2) 0.047(2) Uani 1 1 d . U . . .
H16 H 0.574331 0.491014 0.325174 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5823(2) 0.5478(2) 0.3473(2) 0.042(2) Uani 1 1 d . U . . .
C18 C 0.5933(3) 0.5878(3) 0.3379(3) 0.054(2) Uani 1 1 d . U . . .
H18 H 0.593381 0.608151 0.357611 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6046(3) 0.5960(3) 0.2966(2) 0.054(2) Uani 1 1 d . U . . .
H19 H 0.611193 0.622358 0.288733 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5692(2) 0.5379(3) 0.3903(2) 0.0342(16) Uani 1 1 d . U . . .
C21 C 0.5865(3) 0.6511(2) 0.1441(3) 0.043(2) Uani 1 1 d . U . . .
C22 C 0.5516(3) 0.6692(2) 0.1610(3) 0.042(2) Uani 1 1 d . U . . .
H22 H 0.541758 0.659254 0.185612 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5315(2) 0.7005(2) 0.1431(2) 0.0356(17) Uani 1 1 d . U . . .
C24 C 0.4914(2) 0.7143(2) 0.1591(2) 0.0326(16) Uani 1 1 d . U . . .
C25 C 0.4849(2) 0.7166(2) 0.2013(2) 0.0389(18) Uani 1 1 d . U . . .
H25 H 0.506314 0.713026 0.219376 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4459(2) 0.7244(2) 0.2153(2) 0.0394(18) Uani 1 1 d . U . . .
H26 H 0.440817 0.724771 0.243125 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4149(2) 0.7316(2) 0.1885(2) 0.0342(16) Uani 1 1 d . U . . .
C28 C 0.4214(2) 0.7318(2) 0.1469(2) 0.0365(17) Uani 1 1 d . U . . .
H28 H 0.400369 0.737986 0.129025 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4596(2) 0.7228(2) 0.1324(2) 0.0376(17) Uani 1 1 d . U . . .
H29 H 0.464287 0.722339 0.104531 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3721(2) 0.7380(2) 0.2046(2) 0.0347(16) Uani 1 1 d . U . . .
O2 O 0.75584(12) 0.32175(12) 0.27429(14) 0.0226(9) Uani 1 1 d . U . . .
O3 O 0.78534(13) 0.28534(13) 0.21466(13) 0.0246(16) Uani 1 3 d S TU P . .
O5 O 0.71078(13) 0.21078(13) 0.28922(13) 0.0200(15) Uani 1 3 d S TU P . .
O6 O 0.75138(11) 0.20157(12) 0.22528(12) 0.0168(8) Uani 1 1 d . U . . .
O7' O 0.6779(4) 0.1808(4) 0.1698(4) 0.025(3) Uiso 0.5 1 d . U P B 2
O13 O 0.56777(14) 0.56545(15) 0.41671(14) 0.0314(11) Uani 1 1 d . U . . .
O14 O 0.56015(15) 0.50107(15) 0.39519(14) 0.0338(12) Uani 1 1 d . U . . .
O15 O 0.34751(14) 0.75770(17) 0.18186(15) 0.0354(12) Uani 1 1 d . U . . .
O16 O 0.36466(13) 0.72162(17) 0.23779(15) 0.0353(12) Uani 1 1 d . U . . .
Zr01 Zr 0.69065(2) 0.21778(2) 0.22477(2) 0.02016(13) Uani 1 1 d . U . . .
Zr02 Zr 0.72988(2) 0.31582(2) 0.21178(2) 0.02925(16) Uani 1 1 d . U . . .
C37 C 0.6683(5) 0.1040(4) 0.1437(5) 0.056(4) Uani 0.5 1 d D U P B 1
H37 H 0.651369 0.115331 0.163337 0.067 Uiso 0.5 1 calc R U P B 1
C32 C 0.7032(4) 0.1234(4) 0.1320(4) 0.051(4) Uani 0.5 1 d D U P B 1
C31 C 0.7140(4) 0.1639(5) 0.1495(4) 0.036(3) Uani 0.5 1 d D U P B 1
C36 C 0.6588(7) 0.0671(6) 0.1256(7) 0.097(8) Uani 0.5 1 d D U P B 1
H36 H 0.633612 0.055254 0.130378 0.117 Uiso 0.5 1 calc R U P B 1
C35 C 0.6860(7) 0.0480(6) 0.1007(8) 0.121(10) Uani 0.5 1 d D U P B 1
H35 H 0.680828 0.021687 0.091744 0.145 Uiso 0.5 1 calc R U P B 1
C34 C 0.7215(8) 0.0676(6) 0.0888(7) 0.119(10) Uani 0.5 1 d D U P B 1
H34 H 0.739125 0.055867 0.070068 0.142 Uiso 0.5 1 calc R U P B 1
C33 C 0.7295(6) 0.1050(5) 0.1055(5) 0.080(6) Uani 0.5 1 d D U P B 1
H33 H 0.753604 0.118170 0.098685 0.096 Uiso 0.5 1 calc R U P B 1
O21 O 0.7489(3) 0.1777(3) 0.1486(4) 0.043(3) Uani 0.5 1 d D U P . 1
O7 O 0.6876(4) 0.1842(4) 0.1663(4) 0.033(4) Uiso 0.5 1 d D U P B 1
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'
H H 0.0000 0.0000 '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'
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
O12 C1 O11 121.1(13) . .
O12 C1 C2 117.5(13) . .
O11 C1 C2 121.3(13) . .
C7 C2 C3 122.4(15) . .
C7 C2 C1 119.2(15) . .
C3 C2 C1 118.2(14) . .
C2 C3 C4 116.7(16) . .
C2 C3 H3 121.7 . .
C4 C3 H3 121.7 . .
C5 C4 C3 122.5(17) . .
C5 C4 H4 118.7 . .
C3 C4 H4 118.7 . .
C4 C5 C6 118(2) . .
C4 C5 C8 123(2) . .
C6 C5 C8 119(2) . .
C7 C6 C5 118.7(19) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C2 C7 C6 120.4(18) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C1 O12 Zr02 141.1(10) . .
O11' C1' O12' 118.0(17) . .
O11' C1' C2' 121.5(15) . .
O12' C1' C2' 119.2(14) . .
C7' C2' C3' 121.1(15) . .
C7' C2' C1' 120.6(15) . .
C3' C2' C1' 118.0(15) . .
C2' C3' C4' 119.4(18) . .
C2' C3' H3' 120.3 . .
C4' C3' H3' 120.3 . .
C5' C4' C3' 120.9(19) . .
C5' C4' H4' 119.5 . .
C3' C4' H4' 119.5 . .
C4' C5' C6' 118.1(17) . .
C4' C5' C8 124(2) . .
C6' C5' C8 118(2) . .
C7' C6' C5' 120.3(17) . .
C7' C6' H6' 119.9 . .
C5' C6' H6' 119.9 . .
C2' C7' C6' 119.8(17) . .
C2' C7' H7' 120.1 . .
C6' C7' H7' 120.1 . .
C1' O12' Zr02 132.9(14) . .
C41 O1 Zr02 131.2(10) . 8_645
O4 C41 O1 130.6(16) . .
O4 C41 H41 114.7 . .
O1 C41 H41 114.7 . .
C41 O4 Zr02 119.2(12) . .
C13 C8 C9 118.5(7) . .
C13 C8 C5 120(2) . .
C9 C8 C5 121(2) . .
C13 C8 C5' 113(2) . .
C9 C8 C5' 128(2) . .
C10 C9 C8 118.8(7) . .
C10 C9 C14 119.3(7) . .
C8 C9 C14 121.9(7) . .
C9 C10 C11 122.1(8) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C10 C11 C12 118.6(7) . .
C10 C11 C21 122.8(7) . .
C12 C11 C21 118.5(7) . .
C13 C12 C11 118.6(7) . .
C13 C12 C12 121.3(5) . 14_665
C11 C12 C12 120.0(4) . 14_665
C12 C13 C8 123.2(7) . .
C12 C13 H13 118.4 . .
C8 C13 H13 118.4 . .
C15 C14 C19 121.1(8) . .
C15 C14 C9 120.9(9) . .
C19 C14 C9 117.8(8) . .
C14 C15 C16 119.4(9) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C17 C16 C15 120.5(8) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 121.9(7) . .
C16 C17 C20 119.5(7) . .
C18 C17 C20 118.7(8) . .
C17 C18 C19 116.8(9) . .
C17 C18 H18 121.6 . .
C19 C18 H18 121.6 . .
C14 C19 C18 120.2(8) . .
C14 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
O13 C20 O14 126.8(6) . .
O13 C20 C17 120.2(7) . .
O14 C20 C17 113.0(7) . .
C21 C21 C22 118.4(5) 14_665 .
C21 C21 C11 120.9(4) 14_665 .
C22 C21 C11 120.7(7) . .
C23 C22 C21 123.0(7) . .
C23 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
C22 C23 C23 117.8(4) . 14_665
C22 C23 C24 120.4(6) . .
C23 C23 C24 121.7(4) 14_665 .
C29 C24 C25 119.9(7) . .
C29 C24 C23 120.1(7) . .
C25 C24 C23 120.0(7) . .
C26 C25 C24 118.6(8) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
C27 C26 C25 120.4(7) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 121.4(7) . .
C26 C27 C30 119.4(7) . .
C28 C27 C30 119.1(7) . .
C29 C28 C27 118.8(8) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C28 C29 C24 120.7(7) . .
C28 C29 H29 119.7 . .
C24 C29 H29 119.7 . .
O16 C30 O15 127.6(6) . .
O16 C30 C27 115.4(7) . .
O15 C30 C27 117.0(7) . .
Zr02 O2 Zr02 103.57(18) . 11_556
Zr02 O2 Zr01 101.32(16) . 11_556
Zr02 O2 Zr01 100.45(16) 11_556 11_556
Zr02 O3 Zr02 116.05(13) . 11_556
Zr02 O3 Zr02 116.05(13) . 8_645
Zr02 O3 Zr02 116.05(13) 11_556 8_645
Zr01 O5 Zr01 102.4(2) 11_556 8_645
Zr01 O5 Zr01 102.4(2) 11_556 .
Zr01 O5 Zr01 102.4(2) 8_645 .
Zr02 O6 Zr01 117.10(17) 8_645 8_645
Zr02 O6 Zr01 116.79(19) 8_645 .
Zr01 O6 Zr01 114.81(19) 8_645 .
C20 O13 Zr02 130.2(4) . 23_554
C20 O14 Zr01 134.1(5) . 23_554
C30 O15 Zr01 131.4(4) . 12_564
C30 O16 Zr01 132.8(5) . 3_655
O6 Zr01 O6 93.6(2) 11_556 .
O6 Zr01 O14 82.16(17) 11_556 21_545
O6 Zr01 O14 142.78(19) . 21_545
O6 Zr01 O16 83.05(18) 11_556 3_645
O6 Zr01 O16 144.00(18) . 3_645
O14 Zr01 O16 72.5(2) 21_545 3_645
O6 Zr01 O7' 147.2(3) 11_556 .
O6 Zr01 O7' 92.7(3) . .
O14 Zr01 O7' 73.5(3) 21_545 .
O16 Zr01 O7' 109.3(4) 3_645 .
O6 Zr01 O7 142.1(4) 11_556 .
O6 Zr01 O7 85.5(4) . .
O14 Zr01 O7 76.3(4) 21_545 .
O16 Zr01 O7 118.5(4) 3_645 .
O6 Zr01 O5 71.40(15) 11_556 .
O6 Zr01 O5 71.30(16) . .
O14 Zr01 O5 139.05(14) 21_545 .
O16 Zr01 O5 73.72(18) 3_645 .
O7' Zr01 O5 140.6(3) . .
O7 Zr01 O5 141.7(4) . .
O6 Zr01 O15 142.62(18) 11_556 6_556
O6 Zr01 O15 82.85(17) . 6_556
O14 Zr01 O15 121.87(19) 21_545 6_556
O16 Zr01 O15 78.7(2) 3_645 6_556
O7 Zr01 O15 74.9(4) . 6_556
O5 Zr01 O15 72.26(19) . 6_556
O6 Zr01 O2 70.72(15) 11_556 8_645
O6 Zr01 O2 70.10(16) . 8_645
O14 Zr01 O2 73.66(18) 21_545 8_645
O16 Zr01 O2 139.41(18) 3_645 8_645
O7' Zr01 O2 81.4(4) . 8_645
O7 Zr01 O2 73.5(4) . 8_645
O5 Zr01 O2 122.8(2) . 8_645
O15 Zr01 O2 139.52(17) 6_556 8_645
O6 Zr01 Zr01 32.65(11) 11_556 11_556
O6 Zr01 Zr01 83.45(11) . 11_556
O14 Zr01 Zr01 108.93(13) 21_545 11_556
O16 Zr01 Zr01 74.54(13) 3_645 11_556
O7' Zr01 Zr01 176.0(3) . 11_556
O7 Zr01 Zr01 167.0(4) . 11_556
O5 Zr01 Zr01 38.81(10) . 11_556
O15 Zr01 Zr01 110.34(14) 6_556 11_556
O2 Zr01 Zr01 96.22(10) 8_645 11_556
O6 Zr01 Zr01 83.52(11) 11_556 8_645
O6 Zr01 Zr01 32.55(11) . 8_645
O14 Zr01 Zr01 164.41(14) 21_545 8_645
O16 Zr01 Zr01 111.82(14) 3_645 8_645
O7' Zr01 Zr01 116.9(3) . 8_645
O7 Zr01 Zr01 112.2(3) . 8_645
O5 Zr01 Zr01 38.81(10) . 8_645
O15 Zr01 Zr01 73.61(13) 6_556 8_645
O2 Zr01 Zr01 95.77(11) 8_645 8_645
Zr01 Zr01 Zr01 60.0 11_556 8_645
O6 Zr01 Zr02 83.23(11) 11_556 8_645
O6 Zr01 Zr02 31.37(12) . 8_645
O14 Zr01 Zr02 111.77(15) 21_545 8_645
O16 Zr01 Zr02 164.89(14) 3_645 8_645
O7' Zr01 Zr02 85.7(3) . 8_645
O7 Zr01 Zr02 76.5(4) . 8_645
O5 Zr01 Zr02 95.86(14) . 8_645
O15 Zr01 Zr02 108.99(14) 6_556 8_645
O2 Zr01 Zr02 38.78(10) 8_645 8_645
Zr01 Zr01 Zr02 90.465(13) 11_556 8_645
Zr01 Zr01 Zr02 60.201(15) 8_645 8_645
O6 Zr02 O12 101.8(3) 11_556 .
O6 Zr02 O3 93.1(2) 11_556 .
O12 Zr02 O3 139.1(3) . .
O6 Zr02 O12' 136.7(4) 11_556 .
O3 Zr02 O12' 105.7(4) . .
O6 Zr02 O4' 148.1(4) 11_556 .
O3 Zr02 O4' 85.3(4) . .
O12' Zr02 O4' 73.5(5) . .
O6 Zr02 O4 140.9(4) 11_556 .
O12 Zr02 O4 98.8(4) . .
O3 Zr02 O4 92.6(4) . .
O6 Zr02 O2 71.69(16) 11_556 .
O12 Zr02 O2 78.4(3) . .
O3 Zr02 O2 70.47(13) . .
O12' Zr02 O2 78.4(3) . .
O4' Zr02 O2 135.9(4) . .
O4 Zr02 O2 145.6(4) . .
O6 Zr02 O2 71.60(16) 11_556 8_645
O12 Zr02 O2 151.0(3) . 8_645
O3 Zr02 O2 69.88(13) . 8_645
O12' Zr02 O2 151.4(4) . 8_645
O4' Zr02 O2 78.0(4) . 8_645
O4 Zr02 O2 74.3(4) . 8_645
O2 Zr02 O2 123.19(19) . 8_645
O6 Zr02 O13 80.48(17) 11_556 21_545
O3 Zr02 O13 144.07(13) . 21_545
O12' Zr02 O13 102.8(4) . 21_545
O4' Zr02 O13 82.4(4) . 21_545
O2 Zr02 O13 137.42(16) . 21_545
O2 Zr02 O13 74.58(16) 8_645 21_545
O6 Zr02 O1 145.8(3) 11_556 11_556
O12 Zr02 O1 73.7(4) . 11_556
O3 Zr02 O1 72.8(3) . 11_556
O12' Zr02 O1 33.8(5) . 11_556
O4' Zr02 O1 63.4(5) . 11_556
O4 Zr02 O1 72.1(5) . 11_556
O2 Zr02 O1 74.3(3) . 11_556
O2 Zr02 O1 127.6(3) 8_645 11_556
O13 Zr02 O1 128.8(3) 21_545 11_556
O6 Zr02 O21 71.5(3) 11_556 11_556
O12 Zr02 O21 31.0(4) . 11_556
O3 Zr02 O21 145.1(3) . 11_556
O12' Zr02 O21 71.0(5) . 11_556
O4' Zr02 O21 124.3(5) . 11_556
O4 Zr02 O21 119.3(4) . 11_556
O2 Zr02 O21 74.9(3) . 11_556
O2 Zr02 O21 129.1(3) 8_645 11_556
O13 Zr02 O21 65.8(3) 21_545 11_556
O1 Zr02 O21 102.3(4) 11_556 11_556
O6 Zr02 Zr01 31.84(11) 11_556 11_556
O12 Zr02 Zr01 90.2(3) . 11_556
O3 Zr02 Zr01 82.78(17) . 11_556
O12' Zr02 Zr01 111.5(4) . 11_556
O4' Zr02 Zr01 167.9(4) . 11_556
O4 Zr02 Zr01 170.3(3) . 11_556
O2 Zr02 Zr01 39.90(11) . 11_556
O2 Zr02 Zr01 96.16(11) 8_645 11_556
O13 Zr02 Zr01 106.47(13) 21_545 11_556
O1 Zr02 Zr01 114.2(3) 11_556 11_556
O21 Zr02 Zr01 67.5(3) 11_556 11_556
C32 C37 C36 118.2(12) . .
C32 C37 H37 120.9 . .
C36 C37 H37 120.9 . .
C33 C32 C37 120.4(11) . .
C33 C32 C31 119.3(11) . .
C37 C32 C31 120.3(11) . .
O7 C31 O21 118.0(15) . .
O7 C31 C32 119.4(12) . .
O21 C31 C32 122.5(12) . .
C35 C36 C37 120.9(13) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C36 C35 C34 120.3(12) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C33 C34 C35 117.7(12) . .
C33 C34 H34 121.1 . .
C35 C34 H34 121.1 . .
C32 C33 C34 121.9(13) . .
C32 C33 H33 119.0 . .
C34 C33 H33 119.0 . .
C31 O21 Zr02 137.5(10) . 8_645
C31 O7 Zr01 129.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O12 1.276(15) .
C1 O11 1.298(17) .
C1 C2 1.494(17) .
C2 C7 1.355(19) .
C2 C3 1.382(18) .
C3 C4 1.392(17) .
C3 H3 0.9300 .
C4 C5 1.37(2) .
C4 H4 0.9300 .
C5 C6 1.41(2) .
C5 C8 1.41(3) .
C6 C7 1.39(2) .
C6 H6 0.9300 .
C7 H7 0.9300 .
O12 Zr02 2.065(8) .
C1' O11' 1.295(19) .
C1' O12' 1.303(18) .
C1' C2' 1.512(18) .
C2' C7' 1.344(19) .
C2' C3' 1.382(19) .
C3' C4' 1.394(19) .
C3' H3' 0.9300 .
C4' C5' 1.373(19) .
C4' H4' 0.9300 .
C5' C6' 1.409(19) .
C5' C8 1.55(2) .
C6' C7' 1.396(18) .
C6' H6' 0.9300 .
C7' H7' 0.9300 .
O12' Zr02 2.133(10) .
O1 C41 1.40(2) .
O1 Zr02 2.394(11) 8_645
C41 O4 1.30(2) .
C41 H41 0.9300 .
O4 Zr02 2.215(13) .
O4' Zr02 2.212(15) .
C8 C13 1.380(11) .
C8 C9 1.412(11) .
C9 C10 1.386(11) .
C9 C14 1.515(11) .
C10 C11 1.394(11) .
C10 H10 0.9300 .
C11 C12 1.413(11) .
C11 C21 1.467(11) .
C12 C13 1.373(11) .
C12 C12 1.470(15) 14_665
C13 H13 0.9300 .
C14 C15 1.376(13) .
C14 C19 1.403(13) .
C15 C16 1.394(11) .
C15 H15 0.9300 .
C16 C17 1.390(13) .
C16 H16 0.9300 .
C17 C18 1.401(12) .
C17 C20 1.514(10) .
C18 C19 1.435(11) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O13 1.254(10) .
C20 O14 1.258(9) .
C21 C21 1.382(15) 14_665
C21 C22 1.409(10) .
C22 C23 1.356(11) .
C22 H22 0.9300 .
C23 C23 1.454(14) 14_665
C23 C24 1.493(10) .
C24 C29 1.393(11) .
C24 C25 1.403(11) .
C25 C26 1.386(10) .
C25 H25 0.9300 .
C26 C27 1.368(11) .
C26 H26 0.9300 .
C27 C28 1.387(11) .
C27 C30 1.518(9) .
C28 C29 1.375(10) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O16 1.242(9) .
C30 O15 1.277(9) .
O2 Zr02 2.234(4) .
O2 Zr02 2.264(4) 11_556
O2 Zr01 2.288(5) 11_556
O3 Zr02 2.0829(16) .
O3 Zr02 2.0830(16) 11_556
O3 Zr02 2.0830(16) 8_645
O5 Zr01 2.232(3) 11_556
O5 Zr01 2.232(3) 8_645
O5 Zr01 2.232(3) .
O6 Zr02 2.040(4) 8_645
O6 Zr01 2.061(4) 8_645
O6 Zr01 2.067(4) .
O7' Zr01 2.220(12) .
O13 Zr02 2.294(5) 23_554
O14 Zr01 2.180(4) 23_554
O15 Zr01 2.242(4) 12_564
O16 Zr01 2.200(4) 3_655
Zr01 O7 2.220(14) .
Zr01 Zr01 3.4782(9) 11_556
Zr01 Zr01 3.4782(9) 8_645
Zr01 Zr02 3.4975(8) 8_645
Zr02 O21 2.446(11) 11_556
C37 C32 1.368(16) .
C37 C36 1.388(16) .
C37 H37 0.9300 .
C32 C33 1.368(16) .
C32 C31 1.50(2) .
C31 O7 1.224(16) .
C31 O21 1.234(15) .
C36 C35 1.365(17) .
C36 H36 0.9300 .
C35 C34 1.389(17) .
C35 H35 0.9300 .
C34 C33 1.371(16) .
C34 H34 0.9300 .
C33 H33 0.9300 .
