#------------------------------------------------------------------------------
#$Date: 2019-11-10 00:57:27 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515315.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_4515315
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_moiety         '0.13(C744 H432 O280 Zr48), 6(O)'
_chemical_formula_sum            'C93 H54 O41 Zr6'
_chemical_formula_weight         2374.68
_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   mixed
_audit_creation_date             2018-02-05
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.8463(4)
_cell_length_b                   32.8463(4)
_cell_length_c                   32.8463(4)
_cell_measurement_reflns_used    6844
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0780
_cell_measurement_theta_min      4.0020
_cell_volume                     35437.2(7)
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00  16.25   0.75   30.00    --  -41.94  77.00-180.00   75
  2  ω     80.00 124.25   0.75   60.00    --  107.13  77.00-150.00   59
  3  ω     75.00 131.25   0.75   60.00    --  107.13  77.00 -30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0317727000
_diffrn_orient_matrix_UB_12      0.0240670000
_diffrn_orient_matrix_UB_13      -0.0247226000
_diffrn_orient_matrix_UB_21      -0.0260082000
_diffrn_orient_matrix_UB_22      -0.0053236000
_diffrn_orient_matrix_UB_23      -0.0386928000
_diffrn_orient_matrix_UB_31      -0.0226849000
_diffrn_orient_matrix_UB_32      0.0398550000
_diffrn_orient_matrix_UB_33      0.0097262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            32741
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.806
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81553
_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    0.890
_exptl_crystal_description       block
_exptl_crystal_F_000             9440
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 2923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.348(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         10574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8328
_reflns_number_total             10574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b09333_si_005.cif
_cod_data_source_block           BUT-46F-RH15
_cod_original_cell_volume        35437.2(13)
_cod_database_code               4515315
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C H O Zr'
_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   0.882
_shelx_estimated_absorpt_t_min   0.830
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C18(H18), C25(H25), C22(H22), C19(H19), C3(H3), C28(H28), C23(H23),
 C4(H4), C13(H13), C15(H15), C29(H29), C10(H10), C6(H6), C7(H7), C01A(H01A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.878
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
Zr1 Zr 0.72018(2) 0.27816(2) 0.30694(2) 0.03151(17) Uani 1 1 d . . .
Zr2 Zr 0.73235(2) 0.31762(2) 0.20854(2) 0.03605(19) Uani 1 1 d . . .
O11 O 0.75655(14) 0.32426(14) 0.27161(15) 0.0274(11) Uani 1 1 d . . .
O10 O 0.70346(16) 0.27741(14) 0.24594(13) 0.0281(11) Uani 1 1 d . . .
O4 O 0.56984(16) 0.56733(17) 0.41945(16) 0.0403(14) Uani 1 1 d . . .
O8 O 0.78729(18) 0.28729(18) 0.21271(18) 0.036(2) Uani 1 3 d S T P
O3 O 0.56378(18) 0.50265(18) 0.39696(16) 0.0429(15) Uani 1 1 d . . .
O13 O 0.71346(17) 0.21346(17) 0.28654(17) 0.032(2) Uani 1 3 d S T P
O6 O 0.36220(15) 0.72367(18) 0.23978(18) 0.0420(14) Uani 1 1 d . . .
O5 O 0.34513(15) 0.75945(19) 0.18441(17) 0.0420(14) Uani 1 1 d . . .
O7 O 0.7465(2) 0.3315(2) 0.14490(17) 0.0549(18) Uani 1 1 d . . .
O12 O 0.6816(2) 0.33563(18) 0.3160(2) 0.0616(19) Uani 1 1 d . . .
H12A H 0.6639 0.3317 0.3352 0.092 Uiso 1 1 d GR . .
H12B H 0.6667 0.3398 0.2946 0.092 Uiso 1 1 d GR . .
O1 O 0.7051(2) 0.37212(19) 0.2272(2) 0.074(2) Uani 1 1 d . . .
C20 C 0.4107(3) 0.7326(3) 0.1900(3) 0.043(2) Uani 1 1 d . . .
O2 O 0.7395(3) 0.40176(18) 0.2800(2) 0.079(3) Uani 1 1 d . . .
C27 C 0.5711(3) 0.5407(3) 0.3915(3) 0.049(2) Uani 1 1 d . . .
C30 C 0.5812(3) 0.5498(3) 0.3493(3) 0.046(2) Uani 1 1 d . . .
C21 C 0.3695(3) 0.7393(3) 0.2061(3) 0.056(3) Uani 1 1 d . . .
C26 C 0.5794(3) 0.5198(3) 0.3183(2) 0.049(2) Uani 1 1 d . . .
H26 H 0.5711 0.4936 0.3250 0.058 Uiso 1 1 calc R . .
O9 O 0.7951(3) 0.2797(3) 0.1298(2) 0.096(3) Uani 1 1 d . . .
C18 C 0.4814(3) 0.7175(3) 0.2004(3) 0.051(2) Uani 1 1 d . . .
H18 H 0.5029 0.7125 0.2182 0.061 Uiso 1 1 calc R . .
C25 C 0.5896(3) 0.5282(3) 0.2790(3) 0.045(2) Uani 1 1 d . . .
H25 H 0.5880 0.5078 0.2595 0.054 Uiso 1 1 calc R . .
C2 C 0.6958(3) 0.4426(3) 0.2386(3) 0.054(3) Uani 1 1 d . . .
C17 C 0.4890(3) 0.7172(3) 0.1593(3) 0.052(3) Uani 1 1 d . . .
C22 C 0.4183(3) 0.7352(3) 0.1496(3) 0.059(3) Uani 1 1 d . . .
H22 H 0.3976 0.7431 0.1319 0.071 Uiso 1 1 calc R . .
C5 C 0.6595(3) 0.5160(3) 0.2163(3) 0.058(3) Uani 1 1 d . . .
C19 C 0.4429(3) 0.7251(3) 0.2168(3) 0.054(3) Uani 1 1 d . . .
H19 H 0.4387 0.7251 0.2448 0.065 Uiso 1 1 calc R . .
C24 C 0.6025(3) 0.5678(3) 0.2675(3) 0.053(3) Uani 1 1 d . . .
C3 C 0.7018(3) 0.4765(2) 0.2625(3) 0.055(3) Uani 1 1 d . . .
H3 H 0.7181 0.4753 0.2856 0.066 Uiso 1 1 calc R . .
C28 C 0.5938(3) 0.5908(3) 0.3398(3) 0.058(3) Uani 1 1 d . . .
H28 H 0.5956 0.6111 0.3595 0.070 Uiso 1 1 calc R . .
C23 C 0.4573(3) 0.7261(3) 0.1342(3) 0.051(2) Uani 1 1 d . . .
H23 H 0.4615 0.7262 0.1062 0.061 Uiso 1 1 calc R . .
C14 C 0.5824(3) 0.6539(3) 0.1440(3) 0.070(4) Uani 1 1 d . . .
C4 C 0.6829(4) 0.5128(3) 0.2512(3) 0.067(3) Uani 1 1 d . . .
H4 H 0.6861 0.5356 0.2676 0.081 Uiso 1 1 calc R . .
C13 C 0.6527(4) 0.5662(3) 0.1631(3) 0.083(4) Uani 1 1 d . . .
H13 H 0.6725 0.5515 0.1491 0.100 Uiso 1 1 calc R . .
C15 C 0.5466(3) 0.6730(3) 0.1608(3) 0.061(3) Uani 1 1 d . . .
H15 H 0.5358 0.6627 0.1848 0.073 Uiso 1 1 calc R . .
C11 C 0.6045(3) 0.6222(3) 0.1662(3) 0.061(3) Uani 1 1 d . . .
C16 C 0.5283(3) 0.7049(3) 0.1435(3) 0.058(3) Uani 1 1 d . . .
C12 C 0.6350(3) 0.6006(3) 0.1445(3) 0.065(3) Uani 1 1 d . . .
C8 C 0.6413(3) 0.5537(3) 0.2021(3) 0.058(3) Uani 1 1 d . . .
C9 C 0.6127(4) 0.5773(3) 0.2243(3) 0.062(3) Uani 1 1 d . . .
C29 C 0.6032(3) 0.5981(3) 0.2975(3) 0.060(3) Uani 1 1 d . . .
H29 H 0.6100 0.6244 0.2897 0.073 Uiso 1 1 calc R . .
C10 C 0.5949(3) 0.6105(3) 0.2042(3) 0.069(4) Uani 1 1 d . . .
H10 H 0.5752 0.6253 0.2181 0.083 Uiso 1 1 calc R . .
C1 C 0.7151(5) 0.4037(3) 0.2493(3) 0.085(5) Uani 1 1 d . . .
C6 C 0.6539(3) 0.4819(3) 0.1950(3) 0.063(3) Uani 1 1 d . . .
H6 H 0.6377 0.4831 0.1719 0.076 Uiso 1 1 calc R . .
C7 C 0.6710(4) 0.4448(4) 0.2055(3) 0.076(4) Uani 1 1 d . . .
H7 H 0.6656 0.4217 0.1900 0.091 Uiso 1 1 calc R . .
C01A C 0.7729(6) 0.3163(5) 0.1214(4) 0.118(6) Uani 1 1 d . . .
H01A H 0.7782 0.3297 0.0971 0.141 Uiso 1 1 calc R . .
O0AA O 0.6121(11) 0.3550(10) 0.2821(10) 0.50(2) Uiso 1 1 d . . .
O1AA O 0.6446(7) 0.3883(7) 0.3323(6) 0.315(12) Uiso 1 1 d . . .
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
Zr1 Zr1 Zr1 60.0 11_556 8_645
Zr1 Zr1 Zr2 89.920(16) 11_556 .
Zr1 Zr1 Zr2 59.567(18) 8_645 .
Zr2 Zr1 Zr1 60.329(18) 11_556 11_556
Zr2 Zr1 Zr1 90.362(16) 11_556 8_645
Zr2 Zr1 Zr2 60.44(3) 11_556 .
O11 Zr1 Zr1 96.74(12) . 11_556
O11 Zr1 Zr1 95.13(12) . 8_645
O11 Zr1 Zr2 40.17(11) . 11_556
O11 Zr1 Zr2 38.31(12) . .
O11 Zr1 O5 139.02(19) . 3_645
O11 Zr1 O12 78.9(2) . .
O10 Zr1 Zr1 32.38(13) . 8_645
O10 Zr1 Zr1 83.62(13) . 11_556
O10 Zr1 Zr1 32.56(13) 11_556 11_556
O10 Zr1 Zr1 83.75(13) 11_556 8_645
O10 Zr1 Zr2 31.84(13) 11_556 11_556
O10 Zr1 Zr2 83.43(15) 11_556 .
O10 Zr1 Zr2 83.51(15) . 11_556
O10 Zr1 Zr2 31.27(14) . .
O10 Zr1 O11 71.93(17) 11_556 .
O10 Zr1 O11 69.58(18) . .
O10 Zr1 O10 94.4(3) 11_556 .
O10 Zr1 O3 143.3(2) . 13_545
O10 Zr1 O3 82.9(2) 11_556 13_545
O10 Zr1 O13 71.15(19) 11_556 .
O10 Zr1 O13 70.97(19) . .
O10 Zr1 O6 142.9(2) . 9
O10 Zr1 O6 82.6(2) 11_556 9
O10 Zr1 O5 82.3(2) . 3_645
O10 Zr1 O5 141.6(2) 11_556 3_645
O10 Zr1 O12 147.0(2) 11_556 .
O10 Zr1 O12 89.3(2) . .
O3 Zr1 Zr1 165.28(15) 13_545 8_645
O3 Zr1 Zr1 109.74(15) 13_545 11_556
O3 Zr1 Zr2 75.01(15) 13_545 11_556
O3 Zr1 Zr2 112.61(16) 13_545 .
O3 Zr1 O11 74.9(2) 13_545 .
O3 Zr1 O13 139.61(17) 13_545 .
O3 Zr1 O6 73.3(2) 13_545 9
O3 Zr1 O5 121.5(2) 13_545 3_645
O3 Zr1 O12 74.9(2) 13_545 .
O13 Zr1 Zr1 38.64(13) . 8_645
O13 Zr1 Zr1 38.64(13) . 11_556
O13 Zr1 Zr2 94.94(19) . .
O13 Zr1 Zr2 95.7(2) . 11_556
O13 Zr1 O11 122.4(3) . .
O13 Zr1 O5 71.6(2) . 3_645
O13 Zr1 O12 139.9(2) . .
O6 Zr1 Zr1 111.00(16) 9 8_645
O6 Zr1 Zr1 74.06(14) 9 11_556
O6 Zr1 Zr2 163.96(14) 9 .
O6 Zr1 Zr2 109.16(16) 9 11_556
O6 Zr1 O11 141.1(2) 9 .
O6 Zr1 O13 73.1(2) 9 .
O6 Zr1 O5 77.9(2) 9 3_645
O6 Zr1 O12 113.0(2) 9 .
O5 Zr1 Zr1 109.46(16) 3_645 11_556
O5 Zr1 Zr1 73.10(15) 3_645 8_645
O5 Zr1 Zr2 109.04(14) 3_645 .
O5 Zr1 Zr2 163.46(15) 3_645 11_556
O5 Zr1 O12 71.4(2) 3_645 .
O12 Zr1 Zr1 172.68(18) . 11_556
O12 Zr1 Zr1 114.26(18) . 8_645
O12 Zr1 Zr2 116.97(18) . 11_556
O12 Zr1 Zr2 83.00(18) . .
Zr1 Zr2 Zr1 60.11(2) 8_645 .
Zr1 Zr2 Zr2 90.075(16) 8_645 11_556
Zr1 Zr2 Zr2 89.639(16) . 8_645
Zr1 Zr2 Zr2 60.160(19) 8_645 8_645
Zr1 Zr2 Zr2 59.406(18) . 11_556
Zr2 Zr2 Zr2 60.0 11_556 8_645
O11 Zr2 Zr1 39.55(13) 8_645 8_645
O11 Zr2 Zr1 38.74(13) . .
O11 Zr2 Zr1 95.96(12) 8_645 .
O11 Zr2 Zr1 96.06(13) . 8_645
O11 Zr2 Zr2 96.20(11) . 8_645
O11 Zr2 Zr2 38.28(12) 8_645 8_645
O11 Zr2 Zr2 95.24(12) 8_645 11_556
O11 Zr2 Zr2 39.32(12) . 11_556
O11 Zr2 O11 123.0(2) . 8_645
O11 Zr2 O4 135.03(19) . 21_545
O11 Zr2 O9 131.8(3) 8_645 11_556
O11 Zr2 O9 74.7(3) . 11_556
O10 Zr2 Zr1 32.36(12) . 8_645
O10 Zr2 Zr1 31.95(12) . .
O10 Zr2 Zr2 83.08(14) . 11_556
O10 Zr2 Zr2 83.57(14) . 8_645
O10 Zr2 O11 71.83(17) . 8_645
O10 Zr2 O11 70.69(18) . .
O10 Zr2 O4 79.7(2) . 21_545
O10 Zr2 O8 93.1(3) . .
O10 Zr2 O7 144.0(2) . .
O10 Zr2 O1 100.3(3) . .
O10 Zr2 O9 145.3(2) . 11_556
O4 Zr2 Zr1 105.88(15) 21_545 .
O4 Zr2 Zr1 73.12(14) 21_545 8_645
O4 Zr2 Zr2 113.56(14) 21_545 8_645
O4 Zr2 Zr2 162.28(15) 21_545 11_556
O4 Zr2 O11 75.53(18) 21_545 8_645
O4 Zr2 O9 126.3(3) 21_545 11_556
O8 Zr2 Zr1 82.0(2) . .
O8 Zr2 Zr1 82.6(2) . 8_645
O8 Zr2 Zr2 31.72(9) . 11_556
O8 Zr2 Zr2 31.72(9) . 8_645
O8 Zr2 O11 69.93(16) . 8_645
O8 Zr2 O11 70.97(15) . .
O8 Zr2 O4 145.23(16) . 21_545
O8 Zr2 O7 88.7(3) . .
O8 Zr2 O1 140.0(2) . .
O8 Zr2 O9 77.1(3) . 11_556
O7 Zr2 Zr1 112.97(19) . 8_645
O7 Zr2 Zr1 168.96(19) . .
O7 Zr2 Zr2 114.11(18) . 11_556
O7 Zr2 Zr2 79.32(19) . 8_645
O7 Zr2 O11 75.2(2) . 8_645
O7 Zr2 O11 142.3(2) . .
O7 Zr2 O4 78.6(2) . 21_545
O7 Zr2 O9 69.8(3) . 11_556
O1 Zr2 Zr1 126.3(2) . 8_645
O1 Zr2 Zr1 89.9(2) . .
O1 Zr2 Zr2 112.84(18) . 11_556
O1 Zr2 Zr2 171.6(2) . 8_645
O1 Zr2 O11 78.3(2) . .
O1 Zr2 O11 150.0(2) . 8_645
O1 Zr2 O4 74.6(2) . 21_545
O1 Zr2 O7 101.1(3) . .
O1 Zr2 O9 70.5(3) . 11_556
O9 Zr2 Zr1 113.4(2) 11_556 .
O9 Zr2 Zr1 159.5(3) 11_556 8_645
O9 Zr2 Zr2 102.1(2) 11_556 8_645
O9 Zr2 Zr2 71.1(3) 11_556 11_556
Zr1 O11 Zr2 100.28(17) . 11_556
Zr2 O11 Zr1 102.95(19) . .
Zr2 O11 Zr2 102.4(2) . 11_556
Zr1 O10 Zr1 115.1(2) 8_645 .
Zr2 O10 Zr1 115.8(2) . 8_645
Zr2 O10 Zr1 116.8(2) . .
C27 O4 Zr2 132.5(5) . 23_554
Zr2 O8 Zr2 116.56(17) . 11_556
Zr2 O8 Zr2 116.57(17) 8_645 11_556
Zr2 O8 Zr2 116.57(17) . 8_645
C27 O3 Zr1 132.0(5) . 13_545
Zr1 O13 Zr1 102.7(3) 8_645 .
Zr1 O13 Zr1 102.7(3) 8_645 11_556
Zr1 O13 Zr1 102.7(3) 11_556 .
C21 O6 Zr1 133.4(6) . 5
C21 O5 Zr1 132.8(5) . 3_655
C01A O7 Zr2 130.3(8) . .
Zr1 O12 H12A 110.0 . .
Zr1 O12 H12B 109.5 . .
H12A O12 H12B 103.8 . .
C1 O1 Zr2 137.2(7) . .
C22 C20 C21 120.8(9) . .
C22 C20 C19 119.4(8) . .
C19 C20 C21 119.8(8) . .
O4 C27 O3 124.4(8) . .
O4 C27 C30 123.7(8) . .
O3 C27 C30 111.9(9) . .
C26 C30 C27 122.2(8) . .
C26 C30 C28 120.3(8) . .
C28 C30 C27 117.6(9) . .
O6 C21 O5 126.7(8) . .
O6 C21 C20 115.8(9) . .
O5 C21 C20 117.5(8) . .
C30 C26 H26 119.0 . .
C25 C26 C30 122.0(8) . .
C25 C26 H26 119.0 . .
C01A O9 Zr2 132.7(8) . 8_645
C17 C18 H18 118.5 . .
C17 C18 C19 122.9(9) . .
C19 C18 H18 118.5 . .
C26 C25 H25 119.6 . .
C26 C25 C24 120.7(8) . .
C24 C25 H25 119.6 . .
C3 C2 C1 120.4(9) . .
C7 C2 C3 119.9(9) . .
C7 C2 C1 119.7(10) . .
C18 C17 C16 121.2(9) . .
C23 C17 C18 117.1(8) . .
C23 C17 C16 121.5(9) . .
C20 C22 H22 119.9 . .
C20 C22 C23 120.3(9) . .
C23 C22 H22 119.9 . .
C4 C5 C8 124.1(10) . .
C6 C5 C4 116.5(9) . .
C6 C5 C8 119.4(10) . .
C20 C19 C18 118.3(9) . .
C20 C19 H19 120.8 . .
C18 C19 H19 120.8 . .
C25 C24 C9 120.8(9) . .
C29 C24 C25 117.9(8) . .
C29 C24 C9 121.2(9) . .
C2 C3 H3 120.8 . .
C2 C3 C4 118.4(10) . .
C4 C3 H3 120.8 . .
C30 C28 H28 122.4 . .
C30 C28 C29 115.1(9) . .
C29 C28 H28 122.4 . .
C17 C23 C22 121.6(8) . .
C17 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C14 C14 C15 117.5(5) 14_665 .
C14 C14 C11 120.9(5) 14_665 .
C15 C14 C11 121.6(8) . .
C5 C4 C3 122.3(10) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C12 C13 H13 119.2 . .
C8 C13 H13 119.2 . .
C8 C13 C12 121.5(9) . .
C14 C15 H15 118.4 . .
C16 C15 C14 123.1(8) . .
C16 C15 H15 118.4 . .
C12 C11 C14 117.1(8) . .
C10 C11 C14 123.4(9) . .
C10 C11 C12 119.2(8) . .
C15 C16 C17 117.9(8) . .
C15 C16 C16 119.0(6) . 14_665
C16 C16 C17 122.4(6) 14_665 .
C13 C12 C12 120.8(6) . 14_665
C11 C12 C13 118.3(8) . .
C11 C12 C12 120.8(5) . 14_665
C13 C8 C5 115.9(8) . .
C13 C8 C9 119.1(9) . .
C9 C8 C5 124.9(8) . .
C8 C9 C24 121.5(8) . .
C10 C9 C24 121.1(8) . .
C10 C9 C8 117.4(8) . .
C24 C29 C28 123.8(9) . .
C24 C29 H29 118.1 . .
C28 C29 H29 118.1 . .
C11 C10 C9 124.1(9) . .
C11 C10 H10 117.9 . .
C9 C10 H10 117.9 . .
O1 C1 C2 116.7(10) . .
O2 C1 O1 123.4(8) . .
O2 C1 C2 119.9(9) . .
C5 C6 H6 118.1 . .
C5 C6 C7 123.7(10) . .
C7 C6 H6 118.1 . .
C2 C7 C6 119.1(11) . .
C2 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
O7 C01A O9 124.3(12) . .
O7 C01A H01A 117.9 . .
O9 C01A H01A 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr1 3.4976(11) 8_645
Zr1 Zr1 3.4976(11) 11_556
Zr1 Zr2 3.4786(10) 11_556
Zr1 Zr2 3.5054(9) .
Zr1 O11 2.251(5) .
Zr1 O10 2.078(4) .
Zr1 O10 2.068(4) 11_556
Zr1 O3 2.191(5) 13_545
Zr1 O13 2.239(4) .
Zr1 O6 2.213(5) 9
Zr1 O5 2.249(5) 3_645
Zr1 O12 2.294(6) .
Zr2 Zr1 3.4786(10) 8_645
Zr2 Zr2 3.5150(12) 11_556
Zr2 Zr2 3.5151(12) 8_645
Zr2 O11 2.230(5) .
Zr2 O11 2.281(4) 8_645
Zr2 O10 2.038(5) .
Zr2 O4 2.266(5) 21_545
Zr2 O8 2.066(2) .
Zr2 O7 2.190(6) .
Zr2 O1 2.092(6) .
Zr2 O9 2.326(8) 11_556
O11 Zr2 2.281(4) 11_556
O10 Zr1 2.068(4) 8_645
O4 Zr2 2.266(5) 23_554
O4 C27 1.267(11) .
O8 Zr2 2.066(2) 11_556
O8 Zr2 2.066(2) 8_645
O3 Zr1 2.191(5) 13_545
O3 C27 1.287(11) .
O13 Zr1 2.239(4) 8_645
O13 Zr1 2.239(4) 11_556
O6 Zr1 2.213(5) 5
O6 C21 1.244(11) .
O5 Zr1 2.249(5) 3_655
O5 C21 1.259(12) .
O7 C01A 1.262(17) .
O12 H12A 0.8669 .
O12 H12B 0.8658 .
O1 C1 1.309(12) .
C20 C21 1.469(12) .
C20 C22 1.353(12) .
C20 C19 1.397(13) .
O2 C1 1.290(13) .
C27 C30 1.457(12) .
C30 C26 1.419(13) .
C30 C28 1.441(13) .
C26 H26 0.9300 .
C26 C25 1.361(11) .
O9 Zr2 2.326(8) 8_645
O9 C01A 1.432(16) .
C18 H18 0.9300 .
C18 C17 1.373(12) .
C18 C19 1.396(11) .
C25 H25 0.9300 .
C25 C24 1.420(12) .
C2 C3 1.378(13) .
C2 C1 1.467(12) .
C2 C7 1.362(14) .
C17 C23 1.360(14) .
C17 C16 1.450(13) .
C22 H22 0.9300 .
C22 C23 1.411(12) .
C5 C4 1.382(15) .
C5 C8 1.452(13) .
C5 C6 1.333(14) .
C19 H19 0.9300 .
C24 C9 1.492(12) .
C24 C29 1.399(13) .
C3 H3 0.9300 .
C3 C4 1.396(12) .
C28 H28 0.9300 .
C28 C29 1.445(12) .
C23 H23 0.9300 .
C14 C14 1.399(17) 14_665
C14 C15 1.444(11) .
C14 C11 1.463(12) .
C4 H4 0.9300 .
C13 H13 0.9300 .
C13 C12 1.409(12) .
C13 C8 1.394(12) .
C15 H15 0.9300 .
C15 C16 1.333(12) .
C11 C12 1.420(13) .
C11 C10 1.345(13) .
C16 C16 1.444(18) 14_665
C12 C12 1.446(17) 14_665
C8 C9 1.422(13) .
C9 C10 1.400(13) .
C29 H29 0.9300 .
C10 H10 0.9300 .
C6 H6 0.9300 .
C6 C7 1.384(13) .
C7 H7 0.9300 .
C01A H01A 0.9300 .
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
1 -0.232 -0.171 -0.591 21313.0 4840.3
