#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:19:12 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/37/4133794.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_4133794
loop_
_publ_author_name
'Chen, Zhijie'
'Thiam, Zeynabou'
'Shkurenko, Aleksander'
'Weselinski, Lukasz J.'
'Adil, Karim'
'Jiang, Hao'
'Alezi, Dalal'
'Assen, Ayalew H.'
'O'Keeffe, Michael'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Enriching the Reticular Chemistry Repertoire with Minimal Edge-Transitive
 Related Nets: Access to Highly Coordinated Metal-Organic Frameworks Based
 on Double Six-Membered Rings as Net-Coded Building Units.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20480
_journal_page_last               20489
_journal_paper_doi               10.1021/jacs.9b11260
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '3(C2 H8 N 1+), (C132 H106 O53 Y9 3+)'
_chemical_formula_sum            'C138 H130 N3 O53 Y9'
_chemical_formula_weight         3478.63
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   23.951(1)
_cell_length_b                   23.951(1)
_cell_length_c                   32.354(2)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      66.43
_cell_measurement_theta_min      2.53
_cell_volume                     16073.3(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            70135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         1.365
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.412
_exptl_absorpt_correction_T_max  0.1510
_exptl_absorpt_correction_T_min  0.0506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0721 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.3351.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.719
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3508
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.951
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         9645
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0865
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2652
_refine_ls_wR_factor_ref         0.3016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6042
_reflns_number_total             9645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b11260_si_003.cif
_cod_data_source_block           Y_kex_MOF-1
_cod_depositor_comments
'Adding full bibliography for 4133792--4133796.cif.'
_cod_original_cell_volume        16073(2)
_cod_database_code               4133794
_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.
;
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.761
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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
Y1 Y 0.61380(7) 0.38619(7) 0.30968(2) 0.0955(3) Uani 1 1 d . . . . .
Y2 Y 0.47416(4) 0.23708(9) 0.2500 0.1007(3) Uani 1 2 d S T P . .
O1M O 0.6667 0.3333 0.29168(10) 0.0746(12) Uani 1 3 d S T P . .
O1H O 0.55129(19) 0.2759(4) 0.31418(10) 0.0985(10) Uani 1 1 d . . . . .
O2H O 0.5567(4) 0.3416(5) 0.2500 0.088(2) Uani 1 2 d S T P . .
O3H O 0.6592(4) 0.4431(4) 0.2500 0.081(2) Uani 1 2 d S T P . .
O1WH O 0.6260(5) 0.3737(5) 0.37750(14) 0.182(3) Uani 1 1 d . . . . .
O1W O 0.3546(4) 0.1771(6) 0.2500 0.158(3) Uani 1 2 d S T P . .
O1 O 0.5150(4) 0.3716(4) 0.32775(19) 0.116(2) Uani 1 1 d . . . . .
O2 O 0.4370(4) 0.2824(4) 0.29687(18) 0.123(3) Uani 1 1 d . . . . .
O3 O 0.3720(4) 0.5162(4) 0.67245(19) 0.112(2) Uani 1 1 d . . . . .
O4 O 0.2830(4) 0.4370(4) 0.70303(18) 0.122(3) Uani 1 1 d . . . . .
C1 C 0.4591(5) 0.3231(6) 0.3254(2) 0.103(3) Uani 1 1 d D U . . .
C2A C 0.4221(6) 0.3143(6) 0.3646(3) 0.114(3) Uani 0.5 1 d DG U P A 1
C3A C 0.4481(4) 0.3370(8) 0.4035(4) 0.143(4) Uani 0.5 1 d G U P A 1
H3A H 0.4935 0.3628 0.4068 0.171 Uiso 0.5 1 calc R U P A 1
C4A C 0.4078(6) 0.3221(8) 0.4376(3) 0.143(4) Uani 0.5 1 d G U P A 1
H4A H 0.4256 0.3376 0.4642 0.171 Uiso 0.5 1 calc R U P A 1
C5A C 0.3414(6) 0.2843(7) 0.4328(3) 0.155(7) Uani 0.5 1 d DG U P A 1
C6A C 0.3154(5) 0.2616(7) 0.3939(4) 0.143(4) Uani 0.5 1 d G U P A 1
H6A H 0.2700 0.2358 0.3906 0.171 Uiso 0.5 1 calc R U P A 1
C7A C 0.3557(6) 0.2765(7) 0.3598(3) 0.143(4) Uani 0.5 1 d G U P A 1
H7A H 0.3379 0.2610 0.3332 0.171 Uiso 0.5 1 calc R U P A 1
C2B C 0.4131(5) 0.3066(6) 0.3603(3) 0.114(3) Uani 0.5 1 d DG U P A 2
C3B C 0.4268(6) 0.3572(5) 0.3871(4) 0.147(5) Uani 0.5 1 d G U P A 2
H3B H 0.4632 0.3986 0.3822 0.176 Uiso 0.5 1 calc R U P A 2
C4B C 0.3873(8) 0.3474(5) 0.4210(4) 0.147(5) Uani 0.5 1 d G U P A 2
H4B H 0.3967 0.3820 0.4393 0.176 Uiso 0.5 1 calc R U P A 2
C5B C 0.3340(6) 0.2869(7) 0.4281(3) 0.181(11) Uani 0.5 1 d DG U P A 2
C6B C 0.3202(6) 0.2362(5) 0.4013(4) 0.147(5) Uani 0.5 1 d G U P A 2
H6B H 0.2838 0.1949 0.4062 0.176 Uiso 0.5 1 calc R U P A 2
C7B C 0.3598(7) 0.2461(6) 0.3674(4) 0.147(5) Uani 0.5 1 d G U P A 2
H7B H 0.3504 0.2114 0.3491 0.176 Uiso 0.5 1 calc R U P A 2
C8 C 0.3240(7) 0.4602(5) 0.6740(2) 0.110(3) Uani 1 1 d D U . . .
C9A C 0.3098(10) 0.4117(7) 0.6405(3) 0.120(4) Uani 0.5 1 d DG U P A 1
C10A C 0.3584(8) 0.4282(6) 0.6114(5) 0.191(8) Uani 0.5 1 d G U P A 1
H10A H 0.3974 0.4683 0.6135 0.229 Uiso 0.5 1 calc R U P A 1
C11A C 0.3499(7) 0.3862(8) 0.5793(4) 0.191(8) Uani 0.5 1 d G U P A 1
H11A H 0.3831 0.3975 0.5595 0.229 Uiso 0.5 1 calc R U P A 1
C12A C 0.2928(8) 0.3275(6) 0.5762(3) 0.128(6) Uani 0.5 1 d DG U P A 1
C13A C 0.2442(8) 0.3109(7) 0.6053(5) 0.191(8) Uani 0.5 1 d G U P A 1
H13A H 0.2052 0.2709 0.6032 0.229 Uiso 0.5 1 calc R U P A 1
C14A C 0.2528(9) 0.3530(9) 0.6374(5) 0.191(8) Uani 0.5 1 d G U P A 1
H14A H 0.2195 0.3417 0.6572 0.229 Uiso 0.5 1 calc R U P A 1
C9B C 0.3118(8) 0.4234(7) 0.6350(3) 0.120(4) Uani 0.5 1 d DG U P A 2
C10B C 0.3437(8) 0.4502(5) 0.5981(4) 0.142(4) Uani 0.5 1 d G U P A 2
H10B H 0.3783 0.4934 0.5975 0.171 Uiso 0.5 1 calc R U P A 2
C11B C 0.3250(8) 0.4136(6) 0.5621(3) 0.142(4) Uani 0.5 1 d G U P A 2
H11B H 0.3468 0.4319 0.5369 0.171 Uiso 0.5 1 calc R U P A 2
C12B C 0.2743(7) 0.3503(6) 0.5630(3) 0.126(6) Uani 0.5 1 d DG U P A 2
C13B C 0.2424(7) 0.3236(6) 0.5999(4) 0.142(4) Uani 0.5 1 d G U P A 2
H13B H 0.2078 0.2803 0.6005 0.171 Uiso 0.5 1 calc R U P A 2
C14B C 0.2611(8) 0.3601(8) 0.6359(3) 0.142(4) Uani 0.5 1 d G U P A 2
H14B H 0.2393 0.3418 0.6612 0.171 Uiso 0.5 1 calc R U P A 2
C15A C 0.3020(5) 0.2597(7) 0.4726(2) 0.161(7) Uani 0.5 1 d DG U P A 1
C16A C 0.3149(4) 0.3028(5) 0.5049(4) 0.186(15) Uani 0.5 1 d G U P A 1
H16A H 0.3475 0.3466 0.5020 0.224 Uiso 0.5 1 calc R U P A 1
C17A C 0.2800(6) 0.2816(6) 0.5415(3) 0.116(5) Uani 0.5 1 d DG U P A 1
C18A C 0.2323(5) 0.2174(6) 0.5458(3) 0.134(6) Uani 0.5 1 d G U P A 1
H18A H 0.2085 0.2030 0.5708 0.160 Uiso 0.5 1 calc R U P A 1
C19A C 0.2195(5) 0.1744(5) 0.5135(4) 0.176(11) Uani 0.5 1 d DG U P A 1
C20A C 0.2543(6) 0.1955(6) 0.4769(3) 0.208(16) Uani 0.5 1 d G U P A 1
H20A H 0.2456 0.1661 0.4549 0.250 Uiso 0.5 1 calc R U P A 1
C15B C 0.2873(6) 0.2769(5) 0.4613(3) 0.169(10) Uani 0.5 1 d DG U P A 2
C16B C 0.3052(4) 0.3190(5) 0.4946(3) 0.151(10) Uani 0.5 1 d G U P A 2
H16B H 0.3478 0.3546 0.4963 0.181 Uiso 0.5 1 calc R U P A 2
C17B C 0.2607(6) 0.3089(5) 0.5255(2) 0.125(5) Uani 0.5 1 d DG U P A 2
C18B C 0.1984(5) 0.2567(5) 0.5230(3) 0.131(6) Uani 0.5 1 d G U P A 2
H18B H 0.1680 0.2498 0.5441 0.157 Uiso 0.5 1 calc R U P A 2
C19B C 0.1805(5) 0.2146(4) 0.4896(3) 0.156(8) Uani 0.5 1 d DG U P A 2
C20B C 0.2249(6) 0.2247(5) 0.4588(2) 0.134(5) Uani 0.5 1 d G U P A 2
H20B H 0.2127 0.1960 0.4360 0.161 Uiso 0.5 1 calc R U P A 2
O5A O 0.1712(6) 0.1110(6) 0.5175(6) 0.181(6) Uani 0.5 1 d D U P A 1
C22A C 0.1347(6) 0.0442(8) 0.5000 0.236(9) Uani 0.5 1 d D U P A 1
H22A H 0.1434 0.0148 0.5167 0.283 Uiso 0.5 1 calc R U P A 1
H22B H 0.1493 0.0443 0.4714 0.283 Uiso 0.5 1 calc R U P A 1
C23A C 0.0635(4) 0.0206(5) 0.5000 0.197(7) Uani 0.5 1 d D U P A 1
O5B O 0.1201(7) 0.1629(6) 0.4855(5) 0.172(6) Uani 0.5 1 d D U P A 2
C22B C 0.0527(8) 0.1351(6) 0.5000 0.274(9) Uani 0.5 1 d D U P A 2
H22C H 0.0281 0.1476 0.4813 0.329 Uiso 0.5 1 calc R U P A 2
H22D H 0.0517 0.1506 0.5282 0.329 Uiso 0.5 1 calc R U P A 2
C23B C 0.0244(5) 0.0634(4) 0.5000 0.221(8) Uani 0.5 1 d D U P A 2
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'
Y Y -0.2670 2.0244 '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
O1WH Y1 O3 85.8(3) . 7_666
O1WH Y1 O1M 91.7(2) . .
O3 Y1 O1M 143.6(2) 7_666 .
O1WH Y1 O1 85.6(3) . .
O3 Y1 O1 72.65(17) 7_666 .
O1M Y1 O1 143.4(2) . .
O1WH Y1 O2H 147.5(4) . .
O3 Y1 O2H 116.2(3) 7_666 .
O1M Y1 O2H 83.9(2) . .
O1 Y1 O2H 79.3(2) . .
O1WH Y1 O1H 80.7(3) . .
O3 Y1 O1H 147.8(3) 7_666 .
O1M Y1 O1H 66.41(15) . .
O1 Y1 O1H 77.2(3) . .
O2H Y1 O1H 68.0(2) . .
O1WH Y1 O3H 147.4(4) . .
O3 Y1 O3H 79.6(2) 7_666 .
O1M Y1 O3H 83.40(19) . .
O1 Y1 O3H 116.8(3) . .
O2H Y1 O3H 64.21(14) . .
O1H Y1 O3H 125.29(18) . .
O1WH Y1 O1H 80.9(3) . 5_665
O3 Y1 O1H 77.5(3) 7_666 5_665
O1M Y1 O1H 66.22(15) . 5_665
O1 Y1 O1H 148.0(3) . 5_665
O2H Y1 O1H 125.4(2) . 5_665
O1H Y1 O1H 128.17(17) . 5_665
O3H Y1 O1H 67.6(2) . 5_665
O1WH Y1 Y1 78.6(2) . 3_655
O3 Y1 Y1 163.35(17) 7_666 3_655
O1M Y1 Y1 33.17(3) . 3_655
O1 Y1 Y1 111.4(2) . 3_655
O2H Y1 Y1 80.4(2) . 3_655
O1H Y1 Y1 34.58(15) . 3_655
O3H Y1 Y1 110.89(16) . 3_655
O1H Y1 Y1 94.22(15) 5_665 3_655
O1WH Y1 Y1 78.7(2) . 5_665
O3 Y1 Y1 111.5(2) 7_666 5_665
O1M Y1 Y1 33.17(3) . 5_665
O1 Y1 Y1 163.27(18) . 5_665
O2H Y1 Y1 111.29(17) . 5_665
O1H Y1 Y1 94.41(15) . 5_665
O3H Y1 Y1 79.9(2) . 5_665
O1H Y1 Y1 34.39(15) 5_665 5_665
Y1 Y1 Y1 60.0 3_655 5_665
O1WH Y1 Y1 166.9(2) . 10_556
O3 Y1 Y1 104.80(16) 7_666 10_556
O1M Y1 Y1 75.13(8) . 10_556
O1 Y1 Y1 104.81(17) . 10_556
O2H Y1 Y1 32.83(19) . 10_556
O1H Y1 Y1 93.64(8) . 10_556
O3H Y1 Y1 32.88(18) . 10_556
O1H Y1 Y1 93.62(8) 5_665 10_556
Y1 Y1 Y1 90.0 3_655 10_556
Y1 Y1 Y1 90.0 5_665 10_556
O1WH Y1 Y2 117.5(3) . .
O3 Y1 Y2 132.7(2) 7_666 .
O1M Y1 Y2 80.04(6) . .
O1 Y1 Y2 69.20(19) . .
O2H Y1 Y2 30.0(2) . .
O1H Y1 Y2 39.16(12) . .
O3H Y1 Y2 93.48(18) . .
O1H Y1 Y2 142.46(13) 5_665 .
Y1 Y1 Y2 61.38(5) 3_655 .
Y1 Y1 Y2 113.15(4) 5_665 .
Y1 Y1 Y2 60.862(16) 10_556 .
O3H Y2 O2H 82.57(16) 3_655 .
O3H Y2 O2 133.9(2) 3_655 .
O2H Y2 O2 79.0(3) . .
O3H Y2 O2 133.9(2) 3_655 10_556
O2H Y2 O2 79.0(3) . 10_556
O2 Y2 O2 83.0(4) . 10_556
O3H Y2 O4 79.1(2) 3_655 6_554
O2H Y2 O4 134.1(2) . 6_554
O2 Y2 O4 140.76(17) . 6_554
O2 Y2 O4 84.20(17) 10_556 6_554
O3H Y2 O4 79.1(2) 3_655 9_556
O2H Y2 O4 134.1(2) . 9_556
O2 Y2 O4 84.20(17) . 9_556
O2 Y2 O4 140.76(17) 10_556 9_556
O4 Y2 O4 82.7(4) 6_554 9_556
O3H Y2 O1W 138.9(4) 3_655 .
O2H Y2 O1W 138.6(4) . .
O2 Y2 O1W 70.4(3) . .
O2 Y2 O1W 70.4(3) 10_556 .
O4 Y2 O1W 70.4(3) 6_554 .
O4 Y2 O1W 70.4(3) 9_556 .
O3H Y2 O1H 62.70(19) 3_655 .
O2H Y2 O1H 62.70(19) . .
O2 Y2 O1H 71.3(3) . .
O2 Y2 O1H 136.8(3) 10_556 .
O4 Y2 O1H 136.9(3) 6_554 .
O4 Y2 O1H 71.5(3) 9_556 .
O1W Y2 O1H 127.61(7) . .
O3H Y2 O1H 62.71(19) 3_655 10_556
O2H Y2 O1H 62.70(19) . 10_556
O2 Y2 O1H 136.8(3) . 10_556
O2 Y2 O1H 71.3(3) 10_556 10_556
O4 Y2 O1H 71.5(2) 6_554 10_556
O4 Y2 O1H 136.9(3) 9_556 10_556
O1W Y2 O1H 127.61(7) . 10_556
O1H Y2 O1H 104.78(14) . 10_556
O3H Y2 Y1 76.33(16) 3_655 10_556
O2H Y2 Y1 30.19(5) . 10_556
O2 Y2 Y1 104.4(2) . 10_556
O2 Y2 Y1 66.6(2) 10_556 10_556
O4 Y2 Y1 104.18(19) 6_554 10_556
O4 Y2 Y1 152.65(18) 9_556 10_556
O1W Y2 Y1 137.0(3) . 10_556
O1H Y2 Y1 86.49(13) . 10_556
O1H Y2 Y1 33.62(19) 10_556 10_556
O3H Y2 Y1 76.33(16) 3_655 .
O2H Y2 Y1 30.19(5) . .
O2 Y2 Y1 66.6(2) . .
O2 Y2 Y1 104.4(2) 10_556 .
O4 Y2 Y1 152.65(18) 6_554 .
O4 Y2 Y1 104.18(19) 9_556 .
O1W Y2 Y1 137.0(3) . .
O1H Y2 Y1 33.62(19) . .
O1H Y2 Y1 86.49(13) 10_556 .
Y1 Y2 Y1 58.28(3) 10_556 .
O3H Y2 Y1 30.07(4) 3_655 3_655
O2H Y2 Y1 76.74(16) . 3_655
O2 Y2 Y1 104.10(19) . 3_655
O2 Y2 Y1 152.7(2) 10_556 3_655
O4 Y2 Y1 104.2(2) 6_554 3_655
O4 Y2 Y1 66.51(18) 9_556 3_655
O1W Y2 Y1 136.9(3) . 3_655
O1H Y2 Y1 33.88(19) . 3_655
O1H Y2 Y1 86.63(13) 10_556 3_655
Y1 Y2 Y1 86.156(19) 10_556 3_655
Y1 Y2 Y1 57.237(17) . 3_655
Y1 O1M Y1 113.65(7) . 5_665
Y1 O1M Y1 113.65(7) . 3_655
Y1 O1M Y1 113.65(7) 5_665 3_655
Y1 O1H Y1 111.02(16) . 3_655
Y1 O1H Y2 107.2(3) . .
Y1 O1H Y2 106.9(3) 3_655 .
Y2 O2H Y1 119.8(2) . 10_556
Y2 O2H Y1 119.8(2) . .
Y1 O2H Y1 114.3(4) 10_556 .
Y2 O3H Y1 120.2(2) 8_666 10_556
Y2 O3H Y1 120.2(2) 8_666 .
Y1 O3H Y1 114.2(4) 10_556 .
C1 O1 Y1 131.8(7) . .
C1 O2 Y2 138.2(7) . .
C8 O3 Y1 132.5(7) . 7_666
C8 O4 Y2 137.2(7) . 2
O2 C1 O1 126.9(7) . .
O2 C1 C2B 112.6(10) . .
O1 C1 C2B 120.3(10) . .
O2 C1 C2A 121.6(10) . .
O1 C1 C2A 111.1(10) . .
C3A C2A C7A 120.0 . .
C3A C2A C1 126.3(10) . .
C7A C2A C1 113.6(10) . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C6A C5A C4A 120.0 . .
C6A C5A C15A 122.8(9) . .
C4A C5A C15A 116.1(8) . .
C7A C6A C5A 120.0 . .
C7A C6A H6A 120.0 . .
C5A C6A H6A 120.0 . .
C6A C7A C2A 120.0 . .
C6A C7A H7A 120.0 . .
C2A C7A H7A 120.0 . .
C3B C2B C7B 120.0 . .
C3B C2B C1 114.8(10) . .
C7B C2B C1 125.2(10) . .
C4B C3B C2B 120.0 . .
C4B C3B H3B 120.0 . .
C2B C3B H3B 120.0 . .
C3B C4B C5B 120.0 . .
C3B C4B H4B 120.0 . .
C5B C4B H4B 120.0 . .
C6B C5B C4B 120.0 . .
C6B C5B C15B 118.7(10) . .
C4B C5B C15B 121.0(9) . .
C5B C6B C7B 120.0 . .
C5B C6B H6B 120.0 . .
C7B C6B H6B 120.0 . .
C6B C7B C2B 120.0 . .
C6B C7B H7B 120.0 . .
C2B C7B H7B 120.0 . .
O3 C8 O4 126.3(7) . .
O3 C8 C9B 113.8(11) . .
O4 C8 C9B 119.3(12) . .
O3 C8 C9A 121.9(12) . .
O4 C8 C9A 111.7(12) . .
C10A C9A C14A 120.0 . .
C10A C9A C8 115.8(14) . .
C14A C9A C8 124.2(14) . .
C11A C10A C9A 120.0 . .
C11A C10A H10A 120.0 . .
C9A C10A H10A 120.0 . .
C10A C11A C12A 120.0 . .
C10A C11A H11A 120.0 . .
C12A C11A H11A 120.0 . .
C13A C12A C11A 120.0 . .
C13A C12A C17A 117.7(10) . .
C11A C12A C17A 122.3(10) . .
C14A C13A C12A 120.0 . .
C14A C13A H13A 120.0 . .
C12A C13A H13A 120.0 . .
C13A C14A C9A 120.0 . .
C13A C14A H14A 120.0 . .
C9A C14A H14A 120.0 . .
C10B C9B C14B 120.0 . .
C10B C9B C8 123.9(11) . .
C14B C9B C8 115.9(11) . .
C9B C10B C11B 120.0 . .
C9B C10B H10B 120.0 . .
C11B C10B H10B 120.0 . .
C12B C11B C10B 120.0 . .
C12B C11B H11B 120.0 . .
C10B C11B H11B 120.0 . .
C11B C12B C13B 120.0 . .
C11B C12B C17B 119.2(9) . .
C13B C12B C17B 120.3(9) . .
C14B C13B C12B 120.0 . .
C14B C13B H13B 120.0 . .
C12B C13B H13B 120.0 . .
C13B C14B C9B 120.0 . .
C13B C14B H14B 120.0 . .
C9B C14B H14B 120.0 . .
C16A C15A C20A 120.0 . .
C16A C15A C5A 118.8(10) . .
C20A C15A C5A 121.2(10) . .
C15A C16A C17A 120.0 . .
C15A C16A H16A 120.0 . .
C17A C16A H16A 120.0 . .
C18A C17A C16A 120.0 . .
C18A C17A C12A 119.5(10) . .
C16A C17A C12A 120.5(10) . .
C19A C18A C17A 120.0 . .
C19A C18A H18A 120.0 . .
C17A C18A H18A 120.0 . .
O5A C19A C18A 119.9(12) . .
O5A C19A C20A 120.1(12) . .
C18A C19A C20A 120.0 . .
C19A C20A C15A 120.0 . .
C19A C20A H20A 120.0 . .
C15A C20A H20A 120.0 . .
C16B C15B C20B 120.0 . .
C16B C15B C5B 120.8(10) . .
C20B C15B C5B 119.2(10) . .
C15B C16B C17B 120.0 . .
C15B C16B H16B 120.0 . .
C17B C16B H16B 120.0 . .
C18B C17B C16B 120.0 . .
C18B C17B C12B 115.0(9) . .
C16B C17B C12B 125.0(9) . .
C17B C18B C19B 120.0 . .
C17B C18B H18B 120.0 . .
C19B C18B H18B 120.0 . .
O5B C19B C20B 117.4(10) . .
O5B C19B C18B 122.6(10) . .
C20B C19B C18B 120.0 . .
C19B C20B C15B 120.0 . .
C19B C20B H20B 120.0 . .
C15B C20B H20B 120.0 . .
C19A O5A C22A 149.3(16) . .
O5A C22A C23A 110.4(9) . .
O5A C22A C23A 84.2(10) . 11_556
C23A C22A C23A 28.4(2) . 11_556
O5A C22A C23A 135.2(8) . 9_556
C23A C22A C23A 27.9(2) . 9_556
C23A C22A C23A 56.3(3) 11_556 9_556
O5A C22A H22A 109.6 . .
C23A C22A H22A 109.6 . .
C23A C22A H22A 131.3 11_556 .
C23A C22A H22A 86.4 9_556 .
O5A C22A H22B 109.6 . .
C23A C22A H22B 109.6 . .
C23A C22A H22B 110.4 11_556 .
C23A C22A H22B 104.0 9_556 .
H22A C22A H22B 108.1 . .
C23A C23A C23A 120.000(4) 9_556 11_556
C23A C23A C22A 120.5(4) 9_556 .
C23A C23A C22A 119.5(4) 11_556 .
C19B O5B C22B 143.2(13) . .
O5B C22B C23B 106.5(8) . .
O5B C22B C23B 79.6(9) . 9_556
C23B C22B C23B 28.4(3) . 9_556
O5B C22B C23B 132.2(8) . 11_556
C23B C22B C23B 27.7(2) . 11_556
C23B C22B C23B 56.0(3) 9_556 11_556
O5B C22B H22C 110.4 . .
C23B C22B H22C 110.4 . .
C23B C22B H22C 130.1 9_556 .
C23B C22B H22C 88.8 11_556 .
O5B C22B H22D 110.4 . .
C23B C22B H22D 110.4 . .
C23B C22B H22D 112.9 9_556 .
C23B C22B H22D 103.2 11_556 .
H22C C22B H22D 108.6 . .
C23B C23B C23B 120.000(4) 11_556 9_556
C23B C23B C22B 120.8(4) 11_556 .
C23B C23B C22B 119.2(4) 9_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1WH 2.253(4) .
Y1 O3 2.263(7) 7_666
Y1 O1M 2.2691(10) .
Y1 O1 2.288(8) .
Y1 O2H 2.298(5) .
Y1 O1H 2.299(8) .
Y1 O3H 2.299(5) .
Y1 O1H 2.310(8) 5_665
Y1 Y1 3.7986(9) 3_655
Y1 Y1 3.7987(9) 5_665
Y1 Y1 3.8615(8) 10_556
Y1 Y2 3.9653(18) .
Y2 O3H 2.276(9) 3_655
Y2 O2H 2.286(10) .
Y2 O2 2.288(7) .
Y2 O2 2.289(7) 10_556
Y2 O4 2.300(7) 6_554
Y2 O4 2.300(7) 9_556
Y2 O1W 2.481(8) .
Y2 O1H 2.621(4) .
Y2 O1H 2.621(4) 10_556
Y2 Y1 3.9653(18) 10_556
Y2 Y1 3.9655(19) 3_655
O1M Y1 2.2692(10) 5_665
O1M Y1 2.2692(10) 3_655
O1H Y1 2.310(8) 3_655
O2H Y1 2.298(5) 10_556
O3H Y2 2.276(9) 8_666
O3H Y1 2.299(5) 10_556
O1 C1 1.263(12) .
O2 C1 1.251(12) .
O3 C8 1.257(13) .
O3 Y1 2.263(7) 7_666
O4 C8 1.269(13) .
O4 Y2 2.300(7) 2
C1 C2B 1.486(7) .
C1 C2A 1.500(7) .
C2A C3A 1.3900 .
C2A C7A 1.3900 .
C3A C4A 1.3900 .
C3A H3A 0.9500 .
C4A C5A 1.3900 .
C4A H4A 0.9500 .
C5A C6A 1.3900 .
C5A C15A 1.531(7) .
C6A C7A 1.3900 .
C6A H6A 0.9500 .
C7A H7A 0.9500 .
C2B C3B 1.3900 .
C2B C7B 1.3900 .
C3B C4B 1.3900 .
C3B H3B 0.9500 .
C4B C5B 1.3900 .
C4B H4B 0.9500 .
C5B C6B 1.3900 .
C5B C15B 1.481(7) .
C6B C7B 1.3900 .
C6B H6B 0.9500 .
C7B H7B 0.9500 .
C8 C9B 1.482(7) .
C8 C9A 1.500(8) .
C9A C10A 1.3900 .
C9A C14A 1.3900 .
C10A C11A 1.3900 .
C10A H10A 0.9500 .
C11A C12A 1.3900 .
C11A H11A 0.9500 .
C12A C13A 1.3900 .
C12A C17A 1.492(7) .
C13A C14A 1.3900 .
C13A H13A 0.9500 .
C14A H14A 0.9500 .
C9B C10B 1.3900 .
C9B C14B 1.3900 .
C10B C11B 1.3900 .
C10B H10B 0.9500 .
C11B C12B 1.3900 .
C11B H11B 0.9500 .
C12B C13B 1.3900 .
C12B C17B 1.497(7) .
C13B C14B 1.3900 .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
C15A C16A 1.3900 .
C15A C20A 1.3900 .
C16A C17A 1.3900 .
C16A H16A 0.9500 .
C17A C18A 1.3900 .
C18A C19A 1.3900 .
C18A H18A 0.9500 .
C19A O5A 1.380(9) .
C19A C20A 1.3900 .
C20A H20A 0.9500 .
C15B C16B 1.3900 .
C15B C20B 1.3900 .
C16B C17B 1.3900 .
C16B H16B 0.9500 .
C17B C18B 1.3900 .
C18B C19B 1.3900 .
C18B H18B 0.9500 .
C19B O5B 1.360(8) .
C19B C20B 1.3900 .
C20B H20B 0.9500 .
O5A C22A 1.498(9) .
C22A C23A 1.504(10) .
C22A C23A 2.461(12) 11_556
C22A C23A 2.474(12) 9_556
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A C23A 1.344(9) 9_556
C23A C23A 1.344(9) 11_556
O5B C22B 1.482(10) .
C22B C23B 1.497(10) .
C22B C23B 2.438(12) 9_556
C22B C23B 2.457(12) 11_556
C22B H22C 0.9900 .
C22B H22D 0.9900 .
C23B C23B 1.327(9) 11_556
C23B C23B 1.327(9) 9_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Y2 O2 C1 O1 30.8(19) . .
Y2 O2 C1 C2B -144.7(8) . .
Y2 O2 C1 C2A -141.6(9) . .
Y1 O1 C1 O2 -38.2(18) . .
Y1 O1 C1 C2B 137.0(8) . .
Y1 O1 C1 C2A 134.9(7) . .
O2 C1 C2A C3A 150.2(11) . .
O1 C1 C2A C3A -23.4(13) . .
O2 C1 C2A C7A -26.4(14) . .
O1 C1 C2A C7A 160.1(10) . .
C7A C2A C3A C4A 0.0 . .
C1 C2A C3A C4A -176.4(10) . .
C2A C3A C4A C5A 0.0 . .
C3A C4A C5A C6A 0.0 . .
C3A C4A C5A C15A 168.7(10) . .
C4A C5A C6A C7A 0.0 . .
C15A C5A C6A C7A -168.0(10) . .
C5A C6A C7A C2A 0.0 . .
C3A C2A C7A C6A 0.0 . .
C1 C2A C7A C6A 176.8(9) . .
O2 C1 C2B C3B -163.1(10) . .
O1 C1 C2B C3B 21.0(14) . .
O2 C1 C2B C7B 17.2(13) . .
O1 C1 C2B C7B -158.7(11) . .
C7B C2B C3B C4B 0.0 . .
C1 C2B C3B C4B -179.7(9) . .
C2B C3B C4B C5B 0.0 . .
C3B C4B C5B C6B 0.0 . .
C3B C4B C5B C15B -173.4(9) . .
C4B C5B C6B C7B 0.0 . .
C15B C5B C6B C7B 173.5(8) . .
C5B C6B C7B C2B 0.0 . .
C3B C2B C7B C6B 0.0 . .
C1 C2B C7B C6B 179.7(10) . .
Y1 O3 C8 O4 -40.4(17) 7_666 .
Y1 O3 C8 C9B 131.0(8) 7_666 .
Y1 O3 C8 C9A 141.1(9) 7_666 .
Y2 O4 C8 O3 33(2) 2 .
Y2 O4 C8 C9B -138.4(9) 2 .
Y2 O4 C8 C9A -148.8(9) 2 .
O3 C8 C9A C10A 10.7(17) . .
O4 C8 C9A C10A -168.0(11) . .
O3 C8 C9A C14A -169.7(13) . .
O4 C8 C9A C14A 11.6(14) . .
C14A C9A C10A C11A 0.0 . .
C8 C9A C10A C11A 179.6(10) . .
C9A C10A C11A C12A 0.0 . .
C10A C11A C12A C13A 0.0 . .
C10A C11A C12A C17A 177.6(9) . .
C11A C12A C13A C14A 0.0 . .
C17A C12A C13A C14A -177.7(9) . .
C12A C13A C14A C9A 0.0 . .
C10A C9A C14A C13A 0.0 . .
C8 C9A C14A C13A -179.6(11) . .
O3 C8 C9B C10B -9.0(15) . .
O4 C8 C9B C10B 163.0(11) . .
O3 C8 C9B C14B 176.8(10) . .
O4 C8 C9B C14B -11.2(14) . .
C14B C9B C10B C11B 0.0 . .
C8 C9B C10B C11B -173.9(11) . .
C9B C10B C11B C12B 0.0 . .
C10B C11B C12B C13B 0.0 . .
C10B C11B C12B C17B -171.6(9) . .
C11B C12B C13B C14B 0.0 . .
C17B C12B C13B C14B 171.5(10) . .
C12B C13B C14B C9B 0.0 . .
C10B C9B C14B C13B 0.0 . .
C8 C9B C14B C13B 174.4(10) . .
C6A C5A C15A C16A -144.6(9) . .
C4A C5A C15A C16A 47.1(9) . .
C6A C5A C15A C20A 35.7(9) . .
C4A C5A C15A C20A -132.6(9) . .
C20A C15A C16A C17A 0.0 . .
C5A C15A C16A C17A -179.70(19) . .
C15A C16A C17A C18A 0.0 . .
C15A C16A C17A C12A -179.3(7) . .
C13A C12A C17A C18A -21.1(12) . .
C11A C12A C17A C18A 161.3(11) . .
C13A C12A C17A C16A 158.2(10) . .
C11A C12A C17A C16A -19.4(12) . .
C16A C17A C18A C19A 0.0 . .
C12A C17A C18A C19A 179.3(7) . .
C17A C18A C19A O5A -178.6(9) . .
C17A C18A C19A C20A 0.0 . .
O5A C19A C20A C15A 178.6(9) . .
C18A C19A C20A C15A 0.0 . .
C16A C15A C20A C19A 0.0 . .
C5A C15A C20A C19A 179.7(2) . .
C6B C5B C15B C16B 163.8(8) . .
C4B C5B C15B C16B -22.7(10) . .
C6B C5B C15B C20B -16.2(8) . .
C4B C5B C15B C20B 157.2(9) . .
C20B C15B C16B C17B 0.0 . .
C5B C15B C16B C17B 179.9(2) . .
C15B C16B C17B C18B 0.0 . .
C15B C16B C17B C12B 179.4(7) . .
C11B C12B C17B C18B -157.8(9) . .
C13B C12B C17B C18B 30.6(10) . .
C11B C12B C17B C16B 22.8(11) . .
C13B C12B C17B C16B -148.8(9) . .
C16B C17B C18B C19B 0.0 . .
C12B C17B C18B C19B -179.4(7) . .
C17B C18B C19B O5B -179.8(10) . .
C17B C18B C19B C20B 0.0 . .
O5B C19B C20B C15B 179.8(9) . .
C18B C19B C20B C15B 0.0 . .
C16B C15B C20B C19B 0.0 . .
C5B C15B C20B C19B -179.9(2) . .
C18A C19A O5A C22A -177(2) . .
C20A C19A O5A C22A 4(3) . .
C19A O5A C22A C23A -126(2) . .
C19A O5A C22A C23A -115(2) . 11_556
C19A O5A C22A C23A -141.8(17) . 9_556
O5A C22A C23A C23A -156.2(10) . 9_556
C23A C22A C23A C23A 180.0 11_556 9_556
O5A C22A C23A C23A 23.8(10) . 11_556
C23A C22A C23A C23A 180.0 9_556 11_556
C20B C19B O5B C22B -161.8(17) . .
C18B C19B O5B C22B 18(2) . .
C19B O5B C22B C23B -147.3(17) . .
C19B O5B C22B C23B -138(2) . 9_556
C19B O5B C22B C23B -159.3(14) . 11_556
O5B C22B C23B C23B -160.7(7) . 11_556
C23B C22B C23B C23B 180.0 9_556 11_556
O5B C22B C23B C23B 19.3(7) . 9_556
C23B C22B C23B C23B 180.0 11_556 9_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.481 -0.001 10210 2268 ' '
