#------------------------------------------------------------------------------
#$Date: 2019-11-25 18:43:37 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/13/4131315.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_4131315
loop_
_publ_author_name
'AbdulHalim, Rasha G.'
'Bhatt, Prashant M.'
'Belmabkhout, Youssef'
'Shkurenko, Aleksander'
'Adil, Karim'
'Barbour, Leonard J.'
'Eddaoudi, Mohamed'
_publ_section_title
;
 A Fine-Tuned Metal-Organic Framework for Autonomous Indoor Moisture
 Control.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10715
_journal_page_last               10722
_journal_paper_doi               10.1021/jacs.7b04132
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C2 H8 N 1+, C102 H78 O44 Y9 1-'
_chemical_formula_sum            'C104 H86 N O44 Y9'
_chemical_formula_weight         2853.92
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_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                   22.1501(5)
_cell_length_b                   22.1501(5)
_cell_length_c                   24.4015(7)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.93
_cell_measurement_theta_min      3.99
_cell_volume                     10368.1(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker AXS Inc., 2009)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker AXS Inc., 2009)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_structure_refinement  'SHELXS (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74881
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.6604.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_description       'hexagonal bipyramid'
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.599
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3430
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0572
_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)+(0.1143P)²+18.3713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2989
_reflns_number_total             3430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b04132_si_003.cif
_cod_data_source_block           0RH
_cod_original_cell_volume        10368.1(6)
_cod_database_code               4131315
_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   0.899
_shelx_estimated_absorpt_t_max   0.931
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, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, 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'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -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
Y1A Y 0.10098(2) 0.20196(3) 0.2500 0.0161(2) Uani 0.7121(8) 4 d DS T P A 1
Y2A Y 0.11764(5) 0.05882(2) 0.17026(3) 0.0175(2) Uani 0.7121(8) 2 d DS T P A 1
O3A O 0.05899(16) 0.1180(3) 0.1601(2) 0.0175(2) Uani 0.7121(8) 2 d DS T P A 1
O1WA O 0.0944 0.0472 0.0776 0.079(2) Uani 0.7121(8) 2 d DS T P A 1
Y1B Y 0.20213(8) 0.10107(4) 0.2500 0.0161(2) Uani 0.2879(8) 4 d DS T P A 2
Y2B Y 0.05964(5) 0.11927(10) 0.17109(6) 0.0175(2) Uani 0.2879(8) 2 d DS T P A 2
O3B O 0.1165(9) 0.0583(4) 0.1611(7) 0.0175(2) Uani 0.2879(8) 2 d DS T P A 2
O1WB O 0.0462 0.0925 0.0789 0.079(2) Uani 0.2879(8) 2 d DS T P A 2
O4 O 0.12285(13) 0.11897(13) 0.2500 0.0158(5) Uani 1 2 d DS T P . .
O5 O 0.0000 0.0000 0.1907(2) 0.0158(5) Uani 1 6 d DS T P . .
O1A O 0.19188(17) 0.24932(17) 0.18966(14) 0.0362(8) Uani 0.7121(8) 1 d D U P A
1
O2A O 0.20553(17) 0.16723(15) 0.14864(16) 0.0388(8) Uani 0.7121(8) 1 d D U P A
1
O1B O 0.2471(4) 0.1923(4) 0.1879(4) 0.043(2) Uani 0.2879(8) 1 d D U P A 2
O2B O 0.1661(3) 0.2060(4) 0.1479(4) 0.0416(18) Uani 0.2879(8) 1 d D U P A 2
C1 C 0.22430(18) 0.22800(17) 0.15829(16) 0.0377(9) Uani 1 1 d D . . . .
C2 C 0.28160(18) 0.28407(18) 0.12482(16) 0.0384(9) Uani 1 1 d D . . . .
C3A C 0.2971(3) 0.3539(2) 0.1296(2) 0.0494(8) Uani 0.7121(8) 1 d D . P A 1
H3A H 0.2717 0.3652 0.1535 0.059 Uiso 0.7121(8) 1 calc R U P A 1
C4A C 0.3503(3) 0.4055(3) 0.0986(2) 0.0494(8) Uani 0.7121(8) 1 d D . P A 1
H4A H 0.3610 0.4516 0.1025 0.059 Uiso 0.7121(8) 1 calc R U P A 1
C3B C 0.3517(4) 0.2984(7) 0.1294(6) 0.0523(19) Uani 0.2879(8) 1 d D . P A 2
H3B H 0.3620 0.2718 0.1530 0.063 Uiso 0.2879(8) 1 calc R U P A 2
C4B C 0.4049(6) 0.3516(7) 0.0990(5) 0.0523(19) Uani 0.2879(8) 1 d D . P A 2
H4B H 0.4509 0.3622 0.1032 0.063 Uiso 0.2879(8) 1 calc R U P A 2
C5 C 0.38763(18) 0.38901(18) 0.06194(15) 0.0416(10) Uani 1 1 d D . . . .
C6A C 0.3699(3) 0.3201(2) 0.0568(2) 0.0494(8) Uani 0.7121(8) 1 d D . P A 1
H6A H 0.3937 0.3081 0.0317 0.059 Uiso 0.7121(8) 1 calc R U P A 1
C7A C 0.3174(3) 0.2682(3) 0.0881(2) 0.0494(8) Uani 0.7121(8) 1 d D . P A 1
H7A H 0.3067 0.2222 0.0838 0.059 Uiso 0.7121(8) 1 calc R U P A 1
C6B C 0.3191(4) 0.3710(7) 0.0562(6) 0.0523(19) Uani 0.2879(8) 1 d D . P A 2
H6B H 0.3075 0.3941 0.0301 0.063 Uiso 0.2879(8) 1 calc R U P A 2
C7B C 0.2668(6) 0.3202(7) 0.0875(5) 0.0523(19) Uani 0.2879(8) 1 d D . P A 2
H7B H 0.2211 0.3105 0.0830 0.063 Uiso 0.2879(8) 1 calc R U P A 2
C8 C 0.44428(18) 0.44513(19) 0.02843(15) 0.0427(10) Uani 1 1 d . . . . .
C9 C 0.49908(15) 0.50092(15) 0.0561(2) 0.0464(16) Uani 1 2 d S T P . .
H9 H 0.4984 0.5016 0.0942 0.056 Uiso 1 2 calc R U P . .
N1 N 0.1166(18) 0.187(3) 0.0071(10) 0.070(8) Uani 0.0833 1 d D . P B -3
C10 C 0.1761(8) 0.1761(8) 0.0000 0.070(8) Uani 0.1667 2 d DS T P . .
C11 C 0.1051(11) 0.210(2) 0.0610(10) 0.070(8) Uani 0.1667 2 d DS T 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'
N N 0.0311 0.0180 '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'
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
O4 Y1A O4 82.80(14) 19 .
O4 Y1A O1A 82.37(10) 19 11
O4 Y1A O1A 136.88(9) . 11
O4 Y1A O1A 82.37(10) 19 19
O4 Y1A O1A 136.88(9) . 19
O1A Y1A O1A 80.34(19) 11 19
O4 Y1A O1A 136.88(9) 19 16_556
O4 Y1A O1A 82.37(10) . 16_556
O1A Y1A O1A 81.43(18) 11 16_556
O1A Y1A O1A 133.09(17) 19 16_556
O4 Y1A O1A 136.88(9) 19 .
O4 Y1A O1A 82.37(10) . .
O1A Y1A O1A 133.09(17) 11 .
O1A Y1A O1A 81.43(18) 19 .
O1A Y1A O1A 80.34(19) 16_556 .
O4 Y1A O3A 63.64(9) 19 .
O4 Y1A O3A 63.64(9) . .
O1A Y1A O3A 139.07(9) 11 .
O1A Y1A O3A 73.49(13) 19 .
O1A Y1A O3A 139.07(9) 16_556 .
O1A Y1A O3A 73.49(13) . .
O4 Y1A O3A 63.64(9) 19 16_556
O4 Y1A O3A 63.64(9) . 16_556
O1A Y1A O3A 73.49(13) 11 16_556
O1A Y1A O3A 139.07(9) 19 16_556
O1A Y1A O3A 73.49(13) 16_556 16_556
O1A Y1A O3A 139.07(9) . 16_556
O3A Y1A O3A 107.4(3) . 16_556
O4 Y1A Y2A 30.530(16) 19 3
O4 Y1A Y2A 78.63(6) . 3
O1A Y1A Y2A 106.01(9) 11 3
O1A Y1A Y2A 68.33(8) 19 3
O1A Y1A Y2A 158.58(9) 16_556 3
O1A Y1A Y2A 106.62(9) . 3
O3A Y1A Y2A 34.85(6) . 3
O3A Y1A Y2A 89.16(11) 16_556 3
O4 Y1A Y2A 30.530(16) 19 18_556
O4 Y1A Y2A 78.63(6) . 18_556
O1A Y1A Y2A 68.33(8) 11 18_556
O1A Y1A Y2A 106.01(9) 19 18_556
O1A Y1A Y2A 106.61(9) 16_556 18_556
O1A Y1A Y2A 158.58(9) . 18_556
O3A Y1A Y2A 89.16(11) . 18_556
O3A Y1A Y2A 34.85(6) 16_556 18_556
Y2A Y1A Y2A 59.996(18) 3 18_556
O4 Y1A Y2A 78.63(6) 19 16_556
O4 Y1A Y2A 30.530(16) . 16_556
O1A Y1A Y2A 106.61(9) 11 16_556
O1A Y1A Y2A 158.58(9) 19 16_556
O1A Y1A Y2A 68.33(8) 16_556 16_556
O1A Y1A Y2A 106.01(8) . 16_556
O3A Y1A Y2A 89.16(11) . 16_556
O3A Y1A Y2A 34.85(6) 16_556 16_556
Y2A Y1A Y2A 90.25(3) 3 16_556
Y2A Y1A Y2A 60.29(3) 18_556 16_556
O4 Y1A Y2A 78.63(6) 19 .
O4 Y1A Y2A 30.530(16) . .
O1A Y1A Y2A 158.58(9) 11 .
O1A Y1A Y2A 106.62(9) 19 .
O1A Y1A Y2A 106.01(8) 16_556 .
O1A Y1A Y2A 68.33(8) . .
O3A Y1A Y2A 34.85(6) . .
O3A Y1A Y2A 89.16(11) 16_556 .
Y2A Y1A Y2A 60.29(3) 3 .
Y2A Y1A Y2A 90.25(3) 18_556 .
Y2A Y1A Y2A 59.996(18) 16_556 .
O2A Y2A O2A 77.90(17) 20 .
O2A Y2A O3A 152.13(18) 20 .
O2A Y2A O3A 78.47(16) . .
O2A Y2A O3A 78.47(16) 20 5
O2A Y2A O3A 152.13(18) . 5
O3A Y2A O3A 119.1(3) . 5
O2A Y2A O1WA 85.17(10) 20 .
O2A Y2A O1WA 85.16(10) . .
O3A Y2A O1WA 78.31(16) . .
O3A Y2A O1WA 78.32(16) 5 .
O2A Y2A O5 140.79(9) 20 .
O2A Y2A O5 140.79(9) . .
O3A Y2A O5 62.63(15) . .
O3A Y2A O5 62.63(15) 5 .
O1WA Y2A O5 91.32(12) . .
O2A Y2A O4 79.52(11) 20 20
O2A Y2A O4 120.43(12) . 20
O3A Y2A O4 125.74(18) . 20
O3A Y2A O4 68.91(16) 5 20
O1WA Y2A O4 145.92(5) . 20
O5 Y2A O4 82.03(12) . 20
O2A Y2A O4 120.43(12) 20 .
O2A Y2A O4 79.52(11) . .
O3A Y2A O4 68.91(16) . .
O3A Y2A O4 125.74(18) 5 .
O1WA Y2A O4 145.91(5) . .
O5 Y2A O4 82.03(12) . .
O4 Y2A O4 66.39(9) 20 .
O2A Y2A Y2A 103.43(10) 20 16_556
O2A Y2A Y2A 103.43(10) . 16_556
O3A Y2A Y2A 96.24(16) . 16_556
O3A Y2A Y2A 96.24(16) 5 16_556
O1WA Y2A Y2A 168.84(2) . 16_556
O5 Y2A Y2A 77.52(12) . 16_556
O4 Y2A Y2A 33.31(5) 20 16_556
O4 Y2A Y2A 33.31(5) . 16_556
O2A Y2A Y1A 135.98(10) 20 .
O2A Y2A Y1A 68.60(9) . .
O3A Y2A Y1A 43.15(15) . .
O3A Y2A Y1A 139.20(16) 5 .
O1WA Y2A Y1A 118.329(10) . .
O5 Y2A Y1A 79.15(6) . .
O4 Y2A Y1A 93.31(5) 20 .
O4 Y2A Y1A 27.59(5) . .
Y2A Y2A Y1A 60.002(9) 16_556 .
O2A Y2A Y1A 68.60(9) 20 14_556
O2A Y2A Y1A 135.98(10) . 14_556
O3A Y2A Y1A 139.20(16) . 14_556
O3A Y2A Y1A 43.15(15) 5 14_556
O1WA Y2A Y1A 118.340(10) . 14_556
O5 Y2A Y1A 79.15(6) . 14_556
O4 Y2A Y1A 27.59(5) 20 14_556
O4 Y2A Y1A 93.31(5) . 14_556
Y2A Y2A Y1A 60.003(9) 16_556 14_556
Y1A Y2A Y1A 119.12(2) . 14_556
O2A Y2A Y2A 109.17(9) 20 5
O2A Y2A Y2A 163.15(10) . 5
O3A Y2A Y2A 90.14(14) . 5
O3A Y2A Y2A 30.72(14) 5 5
O1WA Y2A Y2A 80.35(2) . 5
O5 Y2A Y2A 32.27(4) . 5
O4 Y2A Y2A 76.31(6) 20 5
O4 Y2A Y2A 108.11(7) . 5
Y2A Y2A Y2A 90.0 16_556 5
Y1A Y2A Y2A 111.095(15) . 5
Y1A Y2A Y2A 59.854(13) 14_556 5
Y2A O3A Y2A 118.5(3) 3 .
Y2A O3A Y1A 102.00(17) 3 .
Y2A O3A Y1A 102.00(17) . .
O4 Y1B O4 79.93(16) . 20
O4 Y1B O1B 135.1(2) . 12
O4 Y1B O1B 82.1(2) 20 12
O4 Y1B O1B 135.1(2) . 20
O4 Y1B O1B 82.1(2) 20 20
O1B Y1B O1B 81.7(5) 12 20
O4 Y1B O1B 82.1(2) . .
O4 Y1B O1B 135.1(2) 20 .
O1B Y1B O1B 136.3(4) 12 .
O1B Y1B O1B 82.3(5) 20 .
O4 Y1B O1B 82.1(2) . 16_556
O4 Y1B O1B 135.1(2) 20 16_556
O1B Y1B O1B 82.3(5) 12 16_556
O1B Y1B O1B 136.3(4) 20 16_556
O1B Y1B O1B 81.7(5) . 16_556
O4 Y1B O3B 62.4(3) . 16_556
O4 Y1B O3B 62.4(3) 20 16_556
O1B Y1B O3B 72.7(4) 12 16_556
O1B Y1B O3B 138.3(2) 20 16_556
O1B Y1B O3B 138.3(2) . 16_556
O1B Y1B O3B 72.7(4) 16_556 16_556
O4 Y1B O3B 62.4(3) . .
O4 Y1B O3B 62.4(3) 20 .
O1B Y1B O3B 138.3(2) 12 .
O1B Y1B O3B 72.7(4) 20 .
O1B Y1B O3B 72.7(4) . .
O1B Y1B O3B 138.3(2) 16_556 .
O3B Y1B O3B 105.8(9) 16_556 .
O4 Y1B Y2B 29.95(2) . 16_556
O4 Y1B Y2B 77.79(8) 20 16_556
O1B Y1B Y2B 105.9(2) 12 16_556
O1B Y1B Y2B 157.1(2) 20 16_556
O1B Y1B Y2B 104.5(2) . 16_556
O1B Y1B Y2B 66.5(2) 16_556 16_556
O3B Y1B Y2B 35.0(2) 16_556 16_556
O3B Y1B Y2B 88.3(4) . 16_556
O4 Y1B Y2B 29.95(2) . .
O4 Y1B Y2B 77.79(8) 20 .
O1B Y1B Y2B 157.1(2) 12 .
O1B Y1B Y2B 105.9(2) 20 .
O1B Y1B Y2B 66.5(2) . .
O1B Y1B Y2B 104.5(2) 16_556 .
O3B Y1B Y2B 88.3(4) 16_556 .
O3B Y1B Y2B 35.0(2) . .
Y2B Y1B Y2B 59.40(4) 16_556 .
O4 Y1B Y2B 77.79(8) . 5
O4 Y1B Y2B 29.95(2) 20 5
O1B Y1B Y2B 104.5(2) 12 5
O1B Y1B Y2B 66.5(2) 20 5
O1B Y1B Y2B 105.9(2) . 5
O1B Y1B Y2B 157.1(2) 16_556 5
O3B Y1B Y2B 88.3(4) 16_556 5
O3B Y1B Y2B 35.0(2) . 5
Y2B Y1B Y2B 90.62(6) 16_556 5
Y2B Y1B Y2B 61.30(6) . 5
O4 Y1B Y2B 77.79(8) . 14_556
O4 Y1B Y2B 29.95(2) 20 14_556
O1B Y1B Y2B 66.5(2) 12 14_556
O1B Y1B Y2B 104.5(2) 20 14_556
O1B Y1B Y2B 157.1(2) . 14_556
O1B Y1B Y2B 105.9(2) 16_556 14_556
O3B Y1B Y2B 35.0(2) 16_556 14_556
O3B Y1B Y2B 88.3(4) . 14_556
Y2B Y1B Y2B 61.30(6) 16_556 14_556
Y2B Y1B Y2B 90.62(6) . 14_556
Y2B Y1B Y2B 59.40(4) 5 14_556
O2B Y2B O2B 77.0(4) . 19
O2B Y2B O3B 79.9(5) . .
O2B Y2B O3B 152.1(5) 19 .
O2B Y2B O3B 152.1(5) . 3
O2B Y2B O3B 79.9(5) 19 3
O3B Y2B O3B 116.6(7) . 3
O2B Y2B O1WB 85.4(2) . .
O2B Y2B O1WB 85.4(2) 19 .
O3B Y2B O1WB 77.4(4) . .
O3B Y2B O1WB 77.4(4) 3 .
O2B Y2B O5 141.0(2) . .
O2B Y2B O5 141.0(2) 19 .
O3B Y2B O5 61.2(5) . .
O3B Y2B O5 61.2(5) 3 .
O1WB Y2B O5 88.97(13) . .
O2B Y2B O4 80.7(2) . .
O2B Y2B O4 124.9(3) 19 .
O3B Y2B O4 65.4(3) . .
O3B Y2B O4 125.9(5) 3 .
O1WB Y2B O4 141.93(6) . .
O5 Y2B O4 80.32(13) . .
O2B Y2B O4 124.9(3) . 19
O2B Y2B O4 80.7(2) 19 19
O3B Y2B O4 125.9(5) . 19
O3B Y2B O4 65.4(3) 3 19
O1WB Y2B O4 141.93(6) . 19
O5 Y2B O4 80.32(13) . 19
O4 Y2B O4 72.17(10) . 19
O2B Y2B Y2B 104.6(2) . 16_556
O2B Y2B Y2B 104.6(2) 19 16_556
O3B Y2B Y2B 96.1(4) . 16_556
O3B Y2B Y2B 96.1(4) 3 16_556
O1WB Y2B Y2B 167.14(5) . 16_556
O5 Y2B Y2B 78.17(12) . 16_556
O4 Y2B Y2B 36.09(5) . 16_556
O4 Y2B Y2B 36.09(5) 19 16_556
O2B Y2B Y1B 136.8(2) . 3
O2B Y2B Y1B 69.7(2) 19 3
O3B Y2B Y1B 137.9(5) . 3
O3B Y2B Y1B 43.3(3) 3 3
O1WB Y2B Y1B 117.58(2) . 3
O5 Y2B Y1B 79.08(7) . 3
O4 Y2B Y1B 96.22(6) . 3
O4 Y2B Y1B 24.56(4) 19 3
Y2B Y2B Y1B 60.30(2) 16_556 3
O2B Y2B Y1B 69.7(2) . .
O2B Y2B Y1B 136.8(2) 19 .
O3B Y2B Y1B 43.3(3) . .
O3B Y2B Y1B 137.9(5) 3 .
O1WB Y2B Y1B 117.58(2) . .
O5 Y2B Y1B 79.07(7) . .
O4 Y2B Y1B 24.56(4) . .
O4 Y2B Y1B 96.22(6) 19 .
Y2B Y2B Y1B 60.30(2) 16_556 .
Y1B Y2B Y1B 119.53(4) 3 .
O2B Y2B Y2B 162.3(3) . 3
O2B Y2B Y2B 109.3(2) 19 3
O3B Y2B Y2B 88.9(4) . 3
O3B Y2B Y2B 29.4(4) 3 3
O1WB Y2B Y2B 78.88(4) . 3
O5 Y2B Y2B 32.05(4) . 3
O4 Y2B Y2B 107.00(8) . 3
O4 Y2B Y2B 72.74(7) 19 3
Y2B Y2B Y2B 90.0 16_556 3
Y1B Y2B Y2B 59.35(3) 3 3
Y1B Y2B Y2B 110.74(3) . 3
Y2B O3B Y2B 121.1(9) . 5
Y2B O3B Y1B 101.8(4) . .
Y2B O3B Y1B 101.8(4) 5 .
Y1A O4 Y2A 121.88(5) . 16_556
Y1A O4 Y2A 121.88(5) . .
Y2A O4 Y2A 113.38(10) 16_556 .
Y1B O4 Y2B 125.49(5) . 16_556
Y1B O4 Y2B 125.49(5) . .
Y2B O4 Y2B 107.83(10) 16_556 .
Y2A O5 Y2A 115.47(8) 5 3
Y2A O5 Y2A 115.47(8) 5 .
Y2A O5 Y2A 115.47(8) 3 .
Y2B O5 Y2B 115.91(8) 3 5
Y2B O5 Y2B 115.91(8) 3 .
Y2B O5 Y2B 115.91(8) 5 .
C1 O1A Y1A 137.7(3) . .
C1 O2A Y2A 139.7(3) . .
C1 O1B Y1B 138.0(5) . .
C1 O2B Y2B 141.1(6) . .
O2A C1 O1A 125.1(3) . .
O2B C1 O1B 122.6(6) . .
O2B C1 C2 122.3(5) . .
O2A C1 C2 119.4(3) . .
O1A C1 C2 114.6(3) . .
O1B C1 C2 111.7(4) . .
C7A C2 C3A 119.0(4) . .
C7B C2 C3B 118.7(7) . .
C7A C2 C1 120.6(3) . .
C7B C2 C1 120.0(5) . .
C3A C2 C1 120.3(3) . .
C3B C2 C1 121.2(5) . .
C4A C3A C2 120.0(5) . .
C4A C3A H3A 120.0 . .
C2 C3A H3A 120.0 . .
C5 C4A C3A 120.6(5) . .
C5 C4A H4A 119.7 . .
C3A C4A H4A 119.7 . .
C4B C3B C2 120.9(10) . .
C4B C3B H3B 119.6 . .
C2 C3B H3B 119.6 . .
C3B C4B C5 118.6(9) . .
C3B C4B H4B 120.7 . .
C5 C4B H4B 120.7 . .
C6A C5 C4A 118.2(4) . .
C6B C5 C4B 118.9(7) . .
C6B C5 C8 122.3(6) . .
C6A C5 C8 121.9(4) . .
C4A C5 C8 119.9(3) . .
C4B C5 C8 118.8(5) . .
C5 C6A C7A 121.7(5) . .
C5 C6A H6A 119.2 . .
C7A C6A H6A 119.2 . .
C2 C7A C6A 120.4(5) . .
C2 C7A H7A 119.8 . .
C6A C7A H7A 119.8 . .
C5 C6B C7B 122.7(10) . .
C5 C6B H6B 118.7 . .
C7B C6B H6B 118.7 . .
C2 C7B C6B 120.2(10) . .
C2 C7B H7B 119.9 . .
C6B C7B H7B 119.9 . .
C8 C8 C9 118.9(2) 9 .
C8 C8 C5 123.2(2) 9 .
C9 C8 C5 117.9(4) . .
C8 C9 C8 122.2(5) 21_665 .
C8 C9 H9 118.9 21_665 .
C8 C9 H9 118.9 . .
C10 N1 C11 119.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1A O4 2.122(2) 19
Y1A O4 2.122(2) .
Y1A O1A 2.282(3) 11
Y1A O1A 2.282(3) 19
Y1A O1A 2.282(3) 16_556
Y1A O1A 2.282(3) .
Y1A O3A 2.721(6) .
Y1A O3A 2.721(6) 16_556
Y1A Y2A 3.8916(6) 3
Y1A Y2A 3.8916(6) 18_556
Y1A Y2A 3.8915(6) 16_556
Y1A Y2A 3.8916(6) .
Y2A O2A 2.271(3) 20
Y2A O2A 2.271(3) .
Y2A O3A 2.274(3) .
Y2A O3A 2.274(3) 5
Y2A O1WA 2.3042(6) .
Y2A O5 2.3113(14) .
Y2A O4 2.3281(13) 20
Y2A O4 2.3281(13) .
Y2A Y2A 3.8913(13) 16_556
Y2A Y1A 3.8917(6) 14_556
Y2A Y2A 3.9087(16) 5
O3A Y2A 2.274(3) 3
Y1B O4 1.984(3) .
Y1B O4 1.984(3) 20
Y1B O1B 2.316(6) 12
Y1B O1B 2.316(6) 20
Y1B O1B 2.316(6) .
Y1B O1B 2.316(6) 16_556
Y1B O3B 2.720(12) 16_556
Y1B O3B 2.720(12) .
Y1B Y2B 3.8865(13) 16_556
Y1B Y2B 3.8866(13) .
Y1B Y2B 3.8866(13) 5
Y1B Y2B 3.8866(13) 14_556
Y2B O2B 2.246(6) .
Y2B O2B 2.246(6) 19
Y2B O3B 2.275(9) .
Y2B O3B 2.275(9) 3
Y2B O1WB 2.3069(14) .
Y2B O5 2.338(2) .
Y2B O4 2.3829(18) .
Y2B O4 2.3828(18) 19
Y2B Y2B 3.851(3) 16_556
Y2B Y1B 3.8865(13) 3
Y2B Y2B 3.963(3) 3
O3B Y2B 2.275(9) 5
O4 Y2A 2.3281(13) 16_556
O4 Y2B 2.3828(18) 16_556
O5 Y2A 2.3113(14) 5
O5 Y2A 2.3113(14) 3
O5 Y2B 2.338(2) 3
O5 Y2B 2.338(2) 5
O1A C1 1.290(4) .
O2A C1 1.217(4) .
O1B C1 1.341(7) .
O2B C1 1.155(7) .
C1 C2 1.498(5) .
C2 C7A 1.356(5) .
C2 C7B 1.356(8) .
C2 C3A 1.411(5) .
C2 C3B 1.425(8) .
C3A C4A 1.385(6) .
C3A H3A 0.9300 .
C4A C5 1.385(5) .
C4A H4A 0.9300 .
C3B C4B 1.393(9) .
C3B H3B 0.9300 .
C4B C5 1.402(8) .
C4B H4B 0.9300 .
C5 C6B 1.370(8) .
C5 C6A 1.379(5) .
C5 C8 1.493(5) .
C6A C7A 1.384(6) .
C6A H6A 0.9300 .
C7A H7A 0.9300 .
C6B C7B 1.374(9) .
C6B H6B 0.9300 .
C7B H7B 0.9300 .
C8 C8 1.388(8) 9
C8 C9 1.399(4) .
C9 C8 1.399(4) 21_665
C9 H9 0.9300 .
N1 C10 1.468(10) .
N1 C11 1.476(10) .
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
Y2B O2B C1 O1B 12.9(15) . .
Y2B O2B C1 C2 170.3(7) . .
Y2A O2A C1 O1A 0.2(8) . .
Y2A O2A C1 C2 -168.3(3) . .
Y1A O1A C1 O2A 9.4(7) . .
Y1A O1A C1 C2 178.3(3) . .
Y1B O1B C1 O2B -21.1(14) . .
Y1B O1B C1 C2 179.5(7) . .
O2A C1 C2 C7A -7.0(7) . .
O1A C1 C2 C7A -176.6(5) . .
O2B C1 C2 C7B 12.8(11) . .
O1B C1 C2 C7B 172.3(10) . .
O2A C1 C2 C3A 170.5(5) . .
O1A C1 C2 C3A 0.9(6) . .
O2B C1 C2 C3B -164.2(10) . .
O1B C1 C2 C3B -4.6(10) . .
C7A C2 C3A C4A -2.7(9) . .
C1 C2 C3A C4A 179.8(5) . .
C2 C3A C4A C5 1.4(10) . .
C7B C2 C3B C4B 4(2) . .
C1 C2 C3B C4B -178.6(12) . .
C2 C3B C4B C5 -3(2) . .
C3A C4A C5 C6A 0.7(9) . .
C3A C4A C5 C8 179.4(5) . .
C3B C4B C5 C6B -1(2) . .
C3B C4B C5 C8 -178.7(12) . .
C4A C5 C6A C7A -1.6(9) . .
C8 C5 C6A C7A 179.8(5) . .
C3A C2 C7A C6A 1.8(9) . .
C1 C2 C7A C6A 179.3(5) . .
C5 C6A C7A C2 0.3(10) . .
C4B C5 C6B C7B 4(2) . .
C8 C5 C6B C7B -179.0(12) . .
C3B C2 C7B C6B -2(2) . .
C1 C2 C7B C6B -179.2(12) . .
C5 C6B C7B C2 -2(2) . .
C6B C5 C8 C8 -57.7(11) . 9
C6A C5 C8 C8 56.0(7) . 9
C4A C5 C8 C8 -122.6(6) . 9
C4B C5 C8 C8 119.7(9) . 9
C6B C5 C8 C9 122.6(10) . .
C6A C5 C8 C9 -123.7(5) . .
C4A C5 C8 C9 57.7(6) . .
C4B C5 C8 C9 -60.0(9) . .
C8 C8 C9 C8 -0.3(10) 9 21_665
C5 C8 C9 C8 179.4(3) . 21_665
