#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:09:23 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236410 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236673.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_7236673
loop_
_publ_author_name
'Nguyen, My V.'
'Lo, Tien H. N.'
'Luu, Loc C.'
'Nguyen, Hue T. T.'
'Tu, Thach N.'
_publ_section_title
;
 Enhancing proton conductivity in a metal--organic framework at T > 80
 °C by an anchoring strategy
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              1816
_journal_paper_doi               10.1039/C7TA10148A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C24 H8 N0 O28 S4 Zr3'
_chemical_formula_weight         1146.20
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7174(11)
_cell_length_b                   17.7174(11)
_cell_length_c                   22.4865(18)
_cell_measurement_reflns_used    1197
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.6535
_cell_measurement_theta_min      3.1755
_cell_volume                     7058.7(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker four circle kappa-diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.1298
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13642
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        65.008
_diffrn_reflns_theta_max         65.008
_diffrn_reflns_theta_min         3.175
_exptl_absorpt_coefficient_mu    5.183
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3076
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1304P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1868
_reflns_number_total             3076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta10148a2.cif
_cod_data_source_block           VNU-23
_cod_original_cell_volume        7058.7(10)
_cod_database_code               7236673
_shelx_shelxl_version_number     2014/7
_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'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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
CA34 C 0.1338(13) 0.1649(13) 0.2512(11) 0.051(6) Uiso 0.5 1 d . . P A 1
HA34 H 0.0920 0.1311 0.2412 0.062 Uiso 0.5 1 calc R U P A 1
CB16 C 0.2326(13) 0.2017(13) 0.3272(10) 0.045(6) Uiso 0.5 1 d . . P A 1
HB16 H 0.2584 0.1926 0.3625 0.054 Uiso 0.5 1 calc R U P A 1
CB34 C 0.1650(16) 0.1309(16) 0.2502(13) 0.070(7) Uiso 0.5 1 d . . P A 2
HB34 H 0.1344 0.0868 0.2400 0.085 Uiso 0.5 1 calc R U P A 2
CA16 C 0.2074(11) 0.2264(11) 0.3252(9) 0.031(4) Uiso 0.5 1 d . . P A 2
HA16 H 0.2051 0.2468 0.3633 0.037 Uiso 0.5 1 calc R U P A 2
O15 O 0.3209(17) 0.102(4) 0.137(3) 0.079(18) Uiso 0.15 1 d D . P A 3
S18 S 0.2340(14) 0.1079(13) 0.1412(10) 0.063(5) Uiso 0.15 1 d D . P A 3
O13 O 0.177(4) 0.050(4) 0.142(4) 0.11(2) Uiso 0.15 1 d . . P A 3
O33 O 0.1999(15) 0.1692(18) 0.0964(13) 0.068(8) Uiso 0.3 1 d D . P A 3
S7 S 0.1305(11) 0.2041(12) 0.1312(8) 0.045(4) Uiso 0.15 1 d D . P A 3
O18 O 0.070(3) 0.150(3) 0.137(2) 0.127(14) Uiso 0.3 1 d . . P A 3
O37 O 0.117(2) 0.2920(16) 0.126(2) 0.041(11) Uiso 0.15 1 d D . P A 3
O34 O 0.2802(16) 0.117(2) 0.121(2) 0.066(12) Uiso 0.2 1 d D . P A 4
S17 S 0.1949(10) 0.1392(9) 0.1300(7) 0.047(3) Uiso 0.2 1 d D . P A 4
O12 O 0.1168(15) 0.0974(16) 0.1304(13) 0.093(8) Uiso 0.4 1 d . . P A 4
O40 O 0.1619(15) 0.2114(13) 0.0976(12) 0.069(7) Uiso 0.35 1 d D . P A 4
S6 S 0.1052(16) 0.2451(17) 0.1491(13) 0.085(7) Uiso 0.15 1 d D . P A 4
O14 O 0.086(5) 0.330(2) 0.143(4) 0.12(3) Uiso 0.15 1 d D . P A 4
O5 O 0.031(2) 0.215(5) 0.159(4) 0.12(3) Uiso 0.15 1 d D . P A 4
O38 O 0.2400(11) 0.1406(13) 0.1015(10) 0.058(6) Uiso 0.35 1 d D . P A 4
O39 O 0.1308(15) 0.2486(12) 0.1060(12) 0.070(7) Uiso 0.35 1 d D . P A 4
S5 S 0.1627(6) 0.1699(6) 0.1276(4) 0.0453(18) Uiso 0.35 1 d D . P A 4
Zr1 Zr 0.0000 0.0000 0.39119(6) 0.0192(4) Uani 1 4 d S T P . .
Zr2 Zr -0.09972(6) 0.09979(6) 0.5000 0.0255(3) Uani 1 2 d S T P . .
O1 O -0.0007(7) 0.0795(8) 0.4552(6) 0.037(3) Uiso 0.5 1 d . . P . .
O2 O -0.0928(6) 0.2230(6) 0.5000 0.056(3) Uani 1 2 d S T P . .
O3 O -0.2227(6) 0.0923(7) 0.5000 0.057(3) Uani 1 2 d S T P . .
O4 O 0.0747(3) 0.0743(3) 0.3397(3) 0.0333(14) Uani 1 1 d . . . . .
O6 O -0.1386(4) 0.1396(4) 0.4103(3) 0.059(2) Uani 1 1 d . . . . .
C7 C 0.1217(6) 0.1240(6) 0.3569(4) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.1646(7) 0.1649(7) 0.3093(5) 0.066(4) Uani 1 1 d . . . . .
C12 C 0.2568(9) 0.2585(9) 0.2793(5) 0.084(5) Uani 1 1 d . . . . .
CA22 C 0.1722(19) 0.2084(19) 0.2044(15) 0.090(10) Uiso 0.5 1 d . . P . .
CB22 C 0.2052(15) 0.1740(15) 0.2062(12) 0.063(7) Uiso 0.5 1 d . . P A .
O50 O -0.0002(6) 0.1115(7) 0.4410(5) 0.023(3) Uiso 0.5 1 d . . P . .
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'
S S 0.3331 0.5567 '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'
N N 0.0311 0.0180 '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
C9 CA34 CA22 119(2) . .
C9 CA34 CB22 105.9(18) . .
CA22 CA34 CB22 31.1(15) . .
C9 CA34 HA34 120.3 . .
CA22 CA34 HA34 120.3 . .
CB22 CA34 HA34 120.3 . .
C9 CB16 C12 109.7(17) . .
C9 CB16 HB16 125.1 . .
C12 CB16 HB16 125.1 . .
CB22 CB34 C9 114(2) . .
CB22 CB34 CA22 29.3(14) . .
C9 CB34 CA22 103(2) . .
CB22 CB34 HB34 122.6 . .
C9 CB34 HB34 122.6 . .
CA22 CB34 HB34 122.6 . .
C9 CA16 C12 116.9(15) . .
C9 CA16 HA16 121.5 . .
C12 CA16 HA16 121.5 . .
O13 S18 O15 131(4) . .
O13 S18 O33 103(4) . .
O15 S18 O33 113(3) . .
O13 S18 CB22 104(4) . .
O15 S18 CB22 110(3) . .
O33 S18 CB22 88.0(16) . .
O13 S18 S7 88(3) . .
O15 S18 S7 140(3) . .
O33 S18 S7 37.6(10) . .
CB22 S18 S7 57.8(11) . .
S7 O33 S18 104(2) . .
O18 S7 O37 124(3) . .
O18 S7 O33 111(3) . .
O37 S7 O33 118(2) . .
O18 S7 CA22 104(2) . .
O37 S7 CA22 95(2) . .
O33 S7 CA22 98.5(19) . .
O18 S7 CB22 102(2) . .
O37 S7 CB22 113(2) . .
O33 S7 CB22 79.5(16) . .
CA22 S7 CB22 21.4(12) . .
O18 S7 S18 95(2) . .
O37 S7 S18 142(2) . .
O33 S7 S18 38.1(14) . .
CA22 S7 S18 69.4(14) . .
CB22 S7 S18 48.0(10) . .
O38 O34 S17 38.4(17) . .
S5 S17 O38 120(2) . .
S5 S17 O12 71.8(17) . .
O38 S17 O12 134(2) . .
S5 S17 O34 149(2) . .
O38 S17 O34 34(2) . .
O12 S17 O34 137(2) . .
S5 S17 O40 31.3(13) . .
O38 S17 O40 88.8(19) . .
O12 S17 O40 93.3(17) . .
O34 S17 O40 120(2) . .
S5 S17 CB22 84.6(16) . .
O38 S17 CB22 120.1(19) . .
O12 S17 CB22 104.0(16) . .
O34 S17 CB22 97(2) . .
O40 S17 CB22 101.3(15) . .
S5 S17 CA22 61.3(15) . .
O38 S17 CA22 129.1(19) . .
O12 S17 CA22 95.9(16) . .
O34 S17 CA22 116(2) . .
O40 S17 CA22 80.0(15) . .
CB22 S17 CA22 23.4(11) . .
S5 S17 S6 15.2(12) . .
O38 S17 S6 125.8(19) . .
O12 S17 S6 78.1(15) . .
O34 S17 S6 145.3(19) . .
O40 S17 S6 40.3(13) . .
CB22 S17 S6 69.5(12) . .
CA22 S17 S6 46.1(12) . .
S5 O12 S17 29.5(7) . .
O39 O40 S5 115(3) . .
O39 O40 S17 137(3) . .
S5 O40 S17 24.3(9) . .
O39 O40 S6 36(2) . .
S5 O40 S6 79(2) . .
S17 O40 S6 101.2(19) . .
O39 S6 O5 123(4) . .
O39 S6 O14 87(4) . .
O5 S6 O14 100(5) . .
O39 S6 O40 29.1(14) . .
O5 S6 O40 122(4) . .
O14 S6 O40 115(4) . .
O39 S6 S5 63.0(17) . .
O5 S6 S5 107(3) . .
O14 S6 S5 148(4) . .
O40 S6 S5 34.1(9) . .
O39 S6 CA22 111(3) . .
O5 S6 CA22 111(4) . .
O14 S6 CA22 123(4) . .
O40 S6 CA22 87.3(18) . .
S5 S6 CA22 62.6(15) . .
O39 S6 S17 67.6(18) . .
O5 S6 S17 109(3) . .
O14 S6 S17 149(4) . .
O40 S6 S17 38.5(10) . .
S5 S6 S17 6.8(5) . .
CA22 S6 S17 55.8(14) . .
O34 O38 S17 107(3) . .
O34 O38 S5 130(3) . .
S17 O38 S5 25.7(10) . .
O40 O39 S6 115(3) . .
O40 O39 S5 35.0(19) . .
S6 O39 S5 80(2) . .
S17 S5 O40 124(2) . .
S17 S5 O12 78.6(17) . .
O40 S5 O12 130(2) . .
S17 S5 O38 34.2(14) . .
O40 S5 O38 90.2(19) . .
O12 S5 O38 101.6(15) . .
S17 S5 O39 152.5(17) . .
O40 S5 O39 30.4(18) . .
O12 S5 O39 124.5(16) . .
O38 S5 O39 119.1(15) . .
S17 S5 S6 158.0(17) . .
O40 S5 S6 67.4(19) . .
O12 S5 S6 108.7(16) . .
O38 S5 S6 149.4(14) . .
O39 S5 S6 37.1(12) . .
S17 S5 CA22 96.9(17) . .
O40 S5 CA22 111(2) . .
O12 S5 CA22 108.6(16) . .
O38 S5 CA22 112.7(15) . .
O39 S5 CA22 89.6(15) . .
S6 S5 CA22 61.1(14) . .
S17 S5 CB22 71.2(15) . .
O40 S5 CB22 126.7(18) . .
O12 S5 CB22 101.7(14) . .
O38 S5 CB22 90.8(13) . .
O39 S5 CB22 112.8(13) . .
S6 S5 CB22 86.8(13) . .
CA22 S5 CB22 25.7(11) . .
O1 Zr1 O1 59.2(5) . 4
O1 Zr1 O1 59.2(5) . 3
O1 Zr1 O1 88.7(8) 4 3
O1 Zr1 O1 88.7(8) . 2
O1 Zr1 O1 59.2(5) 4 2
O1 Zr1 O1 59.2(5) 3 2
O1 Zr1 O4 142.4(4) . 2
O1 Zr1 O4 143.3(4) 4 2
O1 Zr1 O4 87.3(4) 3 2
O1 Zr1 O4 87.8(4) 2 2
O1 Zr1 O4 143.3(4) . 4
O1 Zr1 O4 87.8(4) 4 4
O1 Zr1 O4 142.4(4) 3 4
O1 Zr1 O4 87.3(4) 2 4
O4 Zr1 O4 73.86(15) 2 4
O1 Zr1 O4 87.3(4) . 3
O1 Zr1 O4 142.4(4) 4 3
O1 Zr1 O4 87.8(4) 3 3
O1 Zr1 O4 143.3(4) 2 3
O4 Zr1 O4 73.86(15) 2 3
O4 Zr1 O4 116.4(3) 4 3
O1 Zr1 O4 87.8(4) . .
O1 Zr1 O4 87.3(4) 4 .
O1 Zr1 O4 143.3(4) 3 .
O1 Zr1 O4 142.4(4) 2 .
O4 Zr1 O4 116.4(3) 2 .
O4 Zr1 O4 73.86(15) 4 .
O4 Zr1 O4 73.86(15) 3 .
O1 Zr1 O50 69.6(6) . 4
O1 Zr1 O50 16.1(4) 4 4
O1 Zr1 O50 104.8(6) 3 4
O1 Zr1 O50 69.1(6) 2 4
O4 Zr1 O50 141.7(3) 2 4
O4 Zr1 O50 74.9(3) 4 4
O4 Zr1 O50 141.3(3) 3 4
O4 Zr1 O50 74.7(3) . 4
O1 Zr1 O50 69.1(6) . 3
O1 Zr1 O50 104.8(6) 4 3
O1 Zr1 O50 16.1(4) 3 3
O1 Zr1 O50 69.6(6) 2 3
O4 Zr1 O50 74.7(3) 2 3
O4 Zr1 O50 141.3(3) 4 3
O4 Zr1 O50 74.9(3) 3 3
O4 Zr1 O50 141.7(3) . 3
O50 Zr1 O50 120.8(6) 4 3
O1 Zr1 O50 104.8(6) . 2
O1 Zr1 O50 69.6(6) 4 2
O1 Zr1 O50 69.1(6) 3 2
O1 Zr1 O50 16.1(4) 2 2
O4 Zr1 O50 74.9(3) 2 2
O4 Zr1 O50 74.7(3) 4 2
O4 Zr1 O50 141.7(3) 3 2
O4 Zr1 O50 141.3(3) . 2
O50 Zr1 O50 75.9(3) 4 2
O50 Zr1 O50 75.9(3) 3 2
O1 Zr1 O50 16.1(4) . .
O1 Zr1 O50 69.1(6) 4 .
O1 Zr1 O50 69.6(6) 3 .
O1 Zr1 O50 104.8(6) 2 .
O4 Zr1 O50 141.3(3) 2 .
O4 Zr1 O50 141.7(3) 4 .
O4 Zr1 O50 74.7(3) 3 .
O4 Zr1 O50 74.9(3) . .
O50 Zr1 O50 75.9(3) 4 .
O50 Zr1 O50 75.9(3) 3 .
O50 Zr1 O50 120.8(6) 2 .
O1 Zr2 O1 58.7(8) . 10_556
O1 Zr2 O1 57.6(7) . 3
O1 Zr2 O1 86.5(8) 10_556 3
O1 Zr2 O1 86.5(8) . 12_556
O1 Zr2 O1 57.6(7) 10_556 12_556
O1 Zr2 O1 58.0(7) 3 12_556
O1 Zr2 O3 147.3(4) . .
O1 Zr2 O3 147.3(4) 10_556 .
O1 Zr2 O3 96.9(5) 3 .
O1 Zr2 O3 96.9(5) 12_556 .
O1 Zr2 O2 97.3(5) . .
O1 Zr2 O2 97.3(5) 10_556 .
O1 Zr2 O2 147.8(4) 3 .
O1 Zr2 O2 147.8(4) 12_556 .
O3 Zr2 O2 96.7(4) . .
O1 Zr2 O50 17.0(4) . .
O1 Zr2 O50 68.3(4) 10_556 .
O1 Zr2 O50 69.7(5) 3 .
O1 Zr2 O50 103.5(6) 12_556 .
O3 Zr2 O50 143.1(3) . .
O2 Zr2 O50 82.1(4) . .
O1 Zr2 O50 68.3(4) . 10_556
O1 Zr2 O50 17.0(4) 10_556 10_556
O1 Zr2 O50 103.5(6) 3 10_556
O1 Zr2 O50 69.7(5) 12_556 10_556
O3 Zr2 O50 143.1(3) . 10_556
O2 Zr2 O50 82.1(4) . 10_556
O50 Zr2 O50 73.5(6) . 10_556
O1 Zr2 O50 69.4(5) . 3
O1 Zr2 O50 103.4(6) 10_556 3
O1 Zr2 O50 17.0(4) 3 3
O1 Zr2 O50 67.8(4) 12_556 3
O3 Zr2 O50 81.8(4) . 3
O2 Zr2 O50 143.2(3) . 3
O50 Zr2 O50 78.0(6) . 3
O50 Zr2 O50 120.4(6) 10_556 3
O1 Zr2 O50 103.4(6) . 12_556
O1 Zr2 O50 69.4(5) 10_556 12_556
O1 Zr2 O50 67.8(4) 3 12_556
O1 Zr2 O50 17.0(4) 12_556 12_556
O3 Zr2 O50 81.8(4) . 12_556
O2 Zr2 O50 143.2(3) . 12_556
O50 Zr2 O50 120.4(6) . 12_556
O50 Zr2 O50 78.0(6) 10_556 12_556
O50 Zr2 O50 73.2(6) 3 12_556
O1 Zr2 O6 139.2(4) . 10_556
O1 Zr2 O6 82.9(4) 10_556 10_556
O1 Zr2 O6 139.3(4) 3 10_556
O1 Zr2 O6 83.5(4) 12_556 10_556
O3 Zr2 O6 73.3(2) . 10_556
O2 Zr2 O6 72.7(2) . 10_556
O50 Zr2 O6 138.8(4) . 10_556
O50 Zr2 O6 71.1(4) 10_556 10_556
O50 Zr2 O6 139.3(4) 3 10_556
O50 Zr2 O6 71.7(4) 12_556 10_556
O1 Zr2 O6 82.9(4) . .
O1 Zr2 O6 139.2(4) 10_556 .
O1 Zr2 O6 83.5(4) 3 .
O1 Zr2 O6 139.3(4) 12_556 .
O3 Zr2 O6 73.3(2) . .
O2 Zr2 O6 72.7(2) . .
O50 Zr2 O6 71.1(4) . .
O50 Zr2 O6 138.8(4) 10_556 .
O50 Zr2 O6 71.7(4) 3 .
O50 Zr2 O6 139.3(4) 12_556 .
O6 Zr2 O6 127.9(4) 10_556 .
O50 O1 Zr1 105.0(19) . .
O50 O1 Zr2 95.7(19) . .
Zr1 O1 Zr2 118.6(6) . .
O50 O1 Zr2 94.3(18) . 11_556
Zr1 O1 Zr2 117.5(6) . 11_556
Zr2 O1 Zr2 117.7(6) . 11_556
C7 O4 Zr1 130.4(6) . .
C7 O6 Zr2 135.2(6) 3 .
O6 C7 O4 126.4(8) 4 .
O6 C7 C9 116.8(9) 4 .
O4 C7 C9 116.6(9) . .
CA34 C9 CB16 125.8(15) . .
CA16 C9 CB34 124.1(16) . .
CA16 C9 C7 118.5(12) . .
CA34 C9 C7 117.6(13) . .
CB16 C9 C7 116.6(13) . .
CB34 C9 C7 117.0(14) . .
C12 C12 CB22 119.5(18) 13 13
C12 C12 CA22 119.3(19) 13 13
CB22 C12 CA22 34.5(15) 13 13
C12 C12 CA16 118.9(15) 13 .
CB22 C12 CA16 116.8(16) 13 .
CA22 C12 CA16 120.0(18) 13 .
C12 C12 CB16 118.6(16) 13 .
CB22 C12 CB16 121.8(16) 13 .
CA22 C12 CB16 109.5(19) 13 .
CB22 CA22 C12 71(3) . 13
CB22 CA22 CA34 85(3) . .
C12 CA22 CA34 116(3) 13 .
CB22 CA22 CB34 56(3) . .
C12 CA22 CB34 104(2) 13 .
CB22 CA22 S7 107(4) . .
C12 CA22 S7 128(2) 13 .
CB22 CA22 S6 137(4) . .
C12 CA22 S6 126(3) 13 .
CB22 CA22 S5 81(3) . .
C12 CA22 S5 118(2) 13 .
S6 CA22 S5 56.3(14) . .
CB22 CA22 S17 59(3) . .
C12 CA22 S17 106(2) 13 .
S6 CA22 S17 78.1(16) . .
S5 CA22 S17 21.8(6) . .
CA22 CB22 C12 74(3) . 13
CA22 CB22 CB34 94(4) . .
C12 CB22 CB34 122(2) 13 .
CA22 CB22 CA34 64(3) . .
C12 CB22 CA34 108.1(19) 13 .
CA22 CB22 S17 97(3) . .
C12 CB22 S17 123.4(18) 13 .
CA22 CB22 S5 73(3) . .
C12 CB22 S5 115.6(17) 13 .
S17 CB22 S5 24.1(6) . .
CA22 CB22 S18 125(4) . .
C12 CB22 S18 124.1(19) 13 .
CA22 CB22 S7 51(3) . .
C12 CB22 S7 105.0(17) 13 .
S18 CB22 S7 74.2(12) . .
O1 O50 Zr2 67.3(17) . .
O1 O50 Zr2 68.7(17) . 11_556
Zr2 O50 Zr2 105.6(5) . 11_556
O1 O50 Zr1 58.9(16) . .
Zr2 O50 Zr1 102.5(5) . .
Zr2 O50 Zr1 102.2(5) 11_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CA34 C9 1.41(3) .
CA34 CA22 1.47(4) .
CA34 CB22 1.63(3) .
CA34 HA34 0.9800 .
CB16 C9 1.43(2) .
CB16 C12 1.54(3) .
CB16 HB16 0.9300 .
CB34 CB22 1.44(4) .
CB34 C9 1.46(3) .
CB34 CA22 1.72(4) .
CB34 HB34 0.9800 .
CA16 C9 1.38(2) .
CA16 C12 1.47(2) .
CA16 HA16 0.9300 .
O15 S18 1.55(2) .
S18 O13 1.44(8) .
S18 O33 1.60(4) .
S18 CB22 1.94(3) .
S18 S7 2.51(3) .
O33 S7 1.584(18) .
S7 O18 1.45(4) .
S7 O37 1.580(19) .
S7 CA22 1.80(4) .
S7 CB22 2.21(3) .
O34 O38 0.93(4) .
O34 S17 1.576(19) .
S17 S5 0.790(14) .
S17 O38 1.02(2) .
S17 O12 1.57(3) .
S17 O40 1.585(17) .
S17 CB22 1.83(3) .
S17 CA22 2.11(4) .
S17 S6 2.50(3) .
O12 S5 1.52(3) .
O40 O39 0.88(3) .
O40 S5 1.00(2) .
O40 S6 1.64(4) .
S6 O39 1.07(3) .
S6 O5 1.44(5) .
S6 O14 1.55(2) .
S6 S5 1.75(3) .
S6 CA22 1.84(4) .
O38 S5 1.577(17) .
O39 S5 1.581(17) .
S5 CA22 1.86(4) .
S5 CB22 1.92(3) .
Zr1 O1 2.014(13) .
Zr1 O1 2.014(13) 4
Zr1 O1 2.014(13) 3
Zr1 O1 2.014(13) 2
Zr1 O4 2.197(6) 2
Zr1 O4 2.197(6) 4
Zr1 O4 2.197(6) 3
Zr1 O4 2.197(6) .
Zr1 O50 2.271(11) 4
Zr1 O50 2.271(11) 3
Zr1 O50 2.271(11) 2
Zr1 O50 2.271(11) .
Zr2 O1 2.054(13) .
Zr2 O1 2.054(13) 10_556
Zr2 O1 2.077(13) 3
Zr2 O1 2.077(13) 12_556
Zr2 O3 2.182(10) .
Zr2 O2 2.187(11) .
Zr2 O50 2.215(11) .
Zr2 O50 2.215(11) 10_556
Zr2 O50 2.223(11) 3
Zr2 O50 2.223(11) 12_556
Zr2 O6 2.245(7) 10_556
Zr2 O6 2.245(7) .
O1 O50 0.651(15) .
O1 Zr2 2.077(13) 11_556
O4 C7 1.271(12) .
O6 C7 1.268(12) 3
C7 O6 1.268(12) 4
C7 C9 1.500(13) .
C12 C12 1.37(2) 13
C12 CB22 1.41(3) 13
C12 CA22 1.44(3) 13
CA22 CB22 0.84(4) .
CA22 C12 1.43(3) 13
CB22 C12 1.41(3) 13
O50 Zr2 2.223(11) 11_556
