#------------------------------------------------------------------------------
#$Date: 2019-11-25 18:43:12 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/13/4131314.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_4131314
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         '3(C2 H8 N 1+),(C102 H82 O47 Y9 3-)'
_chemical_formula_sum            'C108 H106 N3 O47 Y9'
_chemical_formula_weight         2998.14
_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                   22.0149(2)
_cell_length_b                   22.0149(2)
_cell_length_c                   24.6746(2)
_cell_measurement_reflns_used    38987
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      67.50
_cell_measurement_theta_min      2.368
_cell_volume                     10356.53(16)
_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      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72757
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.481
_diffrn_reflns_theta_max         67.481
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.655
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0605 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8619.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.961
_exptl_crystal_description       'hexagonal bipyramid'
_exptl_crystal_F_000             3004
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0765
_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)+(0.1905P)²+20.4632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3102
_reflns_number_total             3439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b04132_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        10356.5(2)
_cod_database_code               4131314
_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   0.898
_shelx_estimated_absorpt_t_max   0.930
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
O1A O 0.1930(2) 0.2498(2) 0.19062(19) 0.0388(10) Uani 0.741(3) 1 d . . P A 1
O2A O 0.2063(2) 0.1671(2) 0.14820(18) 0.0400(11) Uani 0.741(3) 1 d . . P A 1
O1B O -0.1937(8) -0.2489(7) 0.3102(8) 0.059(4) Uani 0.259(3) 1 d . . P A 2
O2B O -0.2071(7) -0.1684(8) 0.3516(7) 0.056(4) Uani 0.259(3) 1 d . . P A 2
C1 C 0.2233(3) 0.2276(3) 0.1567(2) 0.0404(12) Uani 1 1 d . . . . .
C2 C 0.28364(14) 0.28423(13) 0.12549(10) 0.0500(15) Uani 1 1 d G . . . .
C3A C 0.29519(16) 0.35217(13) 0.12974(12) 0.0614(11) Uani 0.741(3) 1 d G . P A
1
H3A H 0.2694 0.3626 0.1552 0.074 Uiso 0.741(3) 1 calc R U P A 1
C4A C 0.34456(16) 0.40488(13) 0.09667(12) 0.0614(11) Uani 0.741(3) 1 d G . P A
1
H4A H 0.3525 0.4513 0.0996 0.074 Uiso 0.741(3) 1 calc R U P A 1
C5 C 0.38237(14) 0.38965(15) 0.05936(11) 0.069(2) Uani 1 1 d G . . A .
C6A C 0.37081(16) 0.32171(15) 0.05511(12) 0.0614(11) Uani 0.741(3) 1 d G . P A
1
H6A H 0.3967 0.3113 0.0296 0.074 Uiso 0.741(3) 1 calc R U P A 1
C7A C 0.32145(15) 0.26900(14) 0.08817(12) 0.0614(11) Uani 0.741(3) 1 d G . P A
1
H7A H 0.3136 0.2226 0.0853 0.074 Uiso 0.741(3) 1 calc R U P A 1
C3B C -0.2992(3) -0.35276(16) 0.3704(2) 0.0614(11) Uani 0.259(3) 1 d D . P A 2
H3B H -0.2749 -0.3668 0.3462 0.074 Uiso 0.259(3) 1 calc R U P A 2
C4B C -0.3523(3) -0.3997(4) 0.4044(2) 0.0614(11) Uani 0.259(3) 1 d D . P A 2
H4B H -0.3640 -0.4475 0.4028 0.074 Uiso 0.259(3) 1 calc R U P A 2
C6B C -0.3747(5) -0.3133(4) 0.4447(4) 0.0614(11) Uani 0.259(3) 1 d D . P A 2
H6B H -0.3990 -0.2992 0.4689 0.074 Uiso 0.259(3) 1 calc R U P A 2
C7B C -0.3216(3) -0.2663(3) 0.4107(3) 0.0614(11) Uani 0.259(3) 1 d D . P A 2
H7B H -0.3098 -0.2185 0.4123 0.074 Uiso 0.259(3) 1 calc R U P A 2
C8 C 0.4432(3) 0.4456(3) 0.0283(2) 0.069(2) Uani 1 1 d . . . . .
C9 C 0.4980(3) 0.5020(3) 0.0555(3) 0.069(3) Uani 1 2 d S T P A .
H9 H 0.4969 0.5031 0.0940 0.082 Uiso 1 2 calc R U P . .
Y1A Y 0.10255(2) 0.20511(5) 0.2500 0.0231(3) Uani 0.741(3) 4 d DS T P A 1
Y2A Y 0.11686(8) 0.05843(4) 0.17165(3) 0.0182(3) Uani 0.741(3) 2 d DS T P A 1
O3A O 0.0597(4) 0.1194(8) 0.1605(5) 0.0221(9) Uani 0.741(3) 2 d S TU P A 1
O4A O 0.1289(2) 0.1183(2) 0.2500 0.0099(10) Uani 0.741(3) 2 d DS TU P A 1
O6A O 0.1111(15) 0.0556(8) 0.0804(12) 0.061(3) Uani 0.2469(9) 2 d DS T P A 1
O1WA O 0.0747(7) 0.0374(4) 0.0832(5) 0.061(3) Uani 0.4938(17) 2 d DS T P A 1
O2WA O 0.1710(5) 0.3420(10) 0.2500 0.148(8) Uani 0.741(3) 4 d S T P A 1
Y1B Y -0.10276(8) -0.20552(15) 0.2500 0.0310(10) Uani 0.259(3) 4 d DS T P A 2
Y2B Y -0.1185(3) -0.05926(14) 0.32710(10) 0.0221(9) Uani 0.259(3) 2 d DS T P A
2
O3B O -0.0562(10) -0.112(2) 0.3389(13) 0.0182(3) Uani 0.259(3) 2 d S TU P A 2
O4B O -0.1285(9) -0.1190(6) 0.2500 0.0099(10) Uani 0.259(3) 2 d DS TU P A 2
O6B O -0.107(2) -0.0537(12) 0.4180(13) 0.061(3) Uani 0.0864(9) 2 d DS T P A 2
O1WB O -0.0711(19) -0.0355(10) 0.4142(8) 0.061(3) Uani 0.1729(17) 2 d DS T P A
2
O2WB O -0.1677(14) -0.335(3) 0.2500 0.148(8) Uani 0.259(3) 4 d S T P A 2
O5 O 0.0000 0.0000 0.1939(2) 0.0055(11) Uani 1 6 d DS T P . .
C10 C 0.182(3) 0.182(3) 0.0000 0.262(19) Uiso 0.5 2 d DS . P . .
H10A H 0.1657 0.1865 0.0359 0.393 Uiso 0.25 1 calc R U P B -3
H10B H 0.2273 0.2237 -0.0078 0.393 Uiso 0.25 1 calc R U P B -3
H10C H 0.1476 0.1773 -0.0274 0.393 Uiso 0.25 1 calc R U P B -3
N1 N 0.190(4) 0.120(2) -0.0011(15) 0.262(19) Uiso 0.25 1 d D . P C -3
H1A H 0.1476 0.0814 0.0071 0.314 Uiso 0.25 1 calc R U P C -3
H1B H 0.2207 0.1240 0.0251 0.314 Uiso 0.25 1 calc R U P C -3
C11 C 0.214(3) 0.1070(14) -0.0533(17) 0.262(19) Uiso 0.5 2 d DS . P . .
H11A H 0.2177 0.0646 -0.0506 0.393 Uiso 0.25 1 calc R U P C -3
H11B H 0.1803 0.1007 -0.0818 0.393 Uiso 0.25 1 calc R U P C -3
H11C H 0.2599 0.1472 -0.0622 0.393 Uiso 0.25 1 calc R U P C -3
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
C1 O1A Y1A 139.0(3) . .
C1 O2A Y2A 137.7(4) . .
C1 O1B Y1B 138.0(9) 10 .
C1 O2B Y2B 141.7(10) 10 .
O2A C1 O1A 126.1(5) . .
O2B C1 O1B 123.6(10) 10 10
O2B C1 C2 126.2(8) 10 .
O2A C1 C2 118.8(4) . .
O1A C1 C2 115.1(4) . .
O1B C1 C2 108.5(7) 10 .
C3A C2 C7A 120.0 . .
C7B C2 C3B 119.90(11) 10 10
C3A C2 C1 117.6(2) . .
C7A C2 C1 121.9(2) . .
C7B C2 C1 115.4(3) 10 .
C3B C2 C1 124.6(3) 10 .
C2 C3A C4A 120.0 . .
C2 C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5 C4A C3A 120.0 . .
C5 C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5 C6A 120.0 . .
C6B C5 C4B 119.92(11) 10 10
C4A C5 C8 122.5(3) . .
C6A C5 C8 116.9(3) . .
C6B C5 C8 125.5(4) 10 .
C4B C5 C8 114.6(4) 10 .
C7A C6A C5 120.0 . .
C7A C6A H6A 120.0 . .
C5 C6A H6A 120.0 . .
C6A C7A C2 120.0 . .
C6A C7A H7A 120.0 . .
C2 C7A H7A 120.0 . .
C4B C3B C2 114.9(5) . 10
C4B C3B H3B 122.6 . .
C2 C3B H3B 122.6 10 .
C3B C4B C5 125.2(6) . 10
C3B C4B H4B 117.4 . .
C5 C4B H4B 117.4 10 .
C7B C6B C5 114.9(5) . 10
C7B C6B H6B 122.6 . .
C5 C6B H6B 122.6 10 .
C6B C7B C2 125.2(6) . 10
C6B C7B H7B 117.4 . .
C2 C7B H7B 117.4 10 .
C9 C8 C8 118.8(4) . 9
C9 C8 C5 120.3(5) . .
C8 C8 C5 120.9(2) 9 .
C8 C9 C8 122.5(7) 21_665 .
C8 C9 H9 118.8 21_665 .
C8 C9 H9 118.8 . .
O4A Y1A O4A 85.7(2) . 19
O4A Y1A O1A 79.91(14) . 16_556
O4A Y1A O1A 136.61(13) 19 16_556
O4A Y1A O1A 136.61(13) . 11
O4A Y1A O1A 79.91(14) 19 11
O1A Y1A O1A 83.0(2) 16_556 11
O4A Y1A O1A 136.61(13) . 19
O4A Y1A O1A 79.91(14) 19 19
O1A Y1A O1A 135.8(2) 16_556 19
O1A Y1A O1A 80.7(2) 11 19
O4A Y1A O1A 79.91(14) . .
O4A Y1A O1A 136.61(13) 19 .
O1A Y1A O1A 80.7(2) 16_556 .
O1A Y1A O1A 135.8(2) 11 .
O1A Y1A O1A 83.0(2) 19 .
O4A Y1A O2WA 137.14(11) . .
O4A Y1A O2WA 137.14(11) 19 .
O1A Y1A O2WA 67.90(11) 16_556 .
O1A Y1A O2WA 67.90(11) 11 .
O1A Y1A O2WA 67.90(11) 19 .
O1A Y1A O2WA 67.90(11) . .
O4A Y1A O3A 64.2(2) . .
O4A Y1A O3A 64.2(2) 19 .
O1A Y1A O3A 138.09(12) 16_556 .
O1A Y1A O3A 138.09(12) 11 .
O1A Y1A O3A 72.7(2) 19 .
O1A Y1A O3A 72.7(2) . .
O2WA Y1A O3A 126.5(3) . .
O4A Y1A O3A 64.2(2) . 16_556
O4A Y1A O3A 64.2(2) 19 16_556
O1A Y1A O3A 72.7(2) 16_556 16_556
O1A Y1A O3A 72.7(2) 11 16_556
O1A Y1A O3A 138.09(12) 19 16_556
O1A Y1A O3A 138.09(12) . 16_556
O2WA Y1A O3A 126.5(3) . 16_556
O3A Y1A O3A 107.0(6) . 16_556
O4A Y1A Y2A 30.67(3) . .
O4A Y1A Y2A 79.13(10) 19 .
O1A Y1A Y2A 105.19(11) 16_556 .
O1A Y1A Y2A 156.42(11) 11 .
O1A Y1A Y2A 106.03(12) 19 .
O1A Y1A Y2A 67.78(11) . .
O2WA Y1A Y2A 135.68(2) . .
O3A Y1A Y2A 34.61(14) . .
O3A Y1A Y2A 88.4(2) 16_556 .
O4A Y1A Y2A 79.13(10) . 3
O4A Y1A Y2A 30.67(3) 19 3
O1A Y1A Y2A 156.41(11) 16_556 3
O1A Y1A Y2A 105.20(11) 11 3
O1A Y1A Y2A 67.78(11) 19 3
O1A Y1A Y2A 106.03(12) . 3
O2WA Y1A Y2A 135.68(2) . 3
O3A Y1A Y2A 34.61(14) . 3
O3A Y1A Y2A 88.4(2) 16_556 3
Y2A Y1A Y2A 59.15(4) . 3
O4A Y1A Y2A 79.13(10) . 18_556
O4A Y1A Y2A 30.67(3) 19 18_556
O1A Y1A Y2A 106.03(12) 16_556 18_556
O1A Y1A Y2A 67.78(11) 11 18_556
O1A Y1A Y2A 105.20(11) 19 18_556
O1A Y1A Y2A 156.41(11) . 18_556
O2WA Y1A Y2A 135.68(2) . 18_556
O3A Y1A Y2A 88.4(2) . 18_556
O3A Y1A Y2A 34.61(14) 16_556 18_556
Y2A Y1A Y2A 88.65(4) . 18_556
Y2A Y1A Y2A 59.28(2) 3 18_556
O6A Y2A O3A 81.7(5) . 5
O6A Y2A O3A 81.7(5) . .
O3A Y2A O3A 120.7(7) 5 .
O6A Y2A O4A 148.42(12) . 20
O3A Y2A O4A 72.5(3) 5 20
O3A Y2A O4A 127.1(3) . 20
O6A Y2A O4A 148.42(12) . .
O3A Y2A O4A 127.1(3) 5 .
O3A Y2A O4A 72.5(3) . .
O4A Y2A O4A 62.71(18) 20 .
O6A Y2A O2A 77.5(6) . .
O3A Y2A O2A 149.6(3) 5 .
O3A Y2A O2A 78.0(3) . .
O4A Y2A O2A 117.38(17) 20 .
O4A Y2A O2A 79.57(15) . .
O6A Y2A O2A 77.5(6) . 20
O3A Y2A O2A 78.0(3) 5 20
O3A Y2A O2A 149.6(3) . 20
O4A Y2A O2A 79.57(15) 20 20
O4A Y2A O2A 117.38(17) . 20
O2A Y2A O2A 76.0(2) . 20
O6A Y2A O5 101.1(8) . .
O3A Y2A O5 64.1(3) 5 .
O3A Y2A O5 64.1(3) . .
O4A Y2A O5 83.96(16) 20 .
O4A Y2A O5 83.96(16) . .
O2A Y2A O5 141.72(11) . .
O2A Y2A O5 141.72(11) 20 .
O6A Y2A O1WA 17.4(7) . .
O3A Y2A O1WA 73.8(3) 5 .
O3A Y2A O1WA 73.8(3) . .
O4A Y2A O1WA 146.16(16) 20 .
O4A Y2A O1WA 146.16(16) . .
O2A Y2A O1WA 91.2(3) . .
O2A Y2A O1WA 91.2(3) 20 .
O5 Y2A O1WA 83.6(4) . .
O6A Y2A Y2A 87.6(6) . 3
O3A Y2A Y2A 91.1(3) 5 3
O3A Y2A Y2A 31.8(3) . 3
O4A Y2A Y2A 110.33(11) 20 3
O4A Y2A Y2A 80.04(12) . 3
O2A Y2A Y2A 109.77(11) . 3
O2A Y2A Y2A 162.57(12) 20 3
O5 Y2A Y2A 32.77(5) . 3
O1WA Y2A Y2A 72.6(3) . 3
O6A Y2A Y2A 87.6(6) . 5
O3A Y2A Y2A 31.8(3) 5 5
O3A Y2A Y2A 91.1(3) . 5
O4A Y2A Y2A 80.04(12) 20 5
O4A Y2A Y2A 110.33(11) . 5
O2A Y2A Y2A 162.57(12) . 5
O2A Y2A Y2A 109.76(11) 20 5
O5 Y2A Y2A 32.78(5) . 5
O1WA Y2A Y2A 72.6(3) . 5
Y2A Y2A Y2A 60.0 3 5
O6A Y2A Y2A 177.2(8) . 16_556
O3A Y2A Y2A 97.0(3) 5 16_556
O3A Y2A Y2A 97.0(3) . 16_556
O4A Y2A Y2A 32.00(9) 20 16_556
O4A Y2A Y2A 32.01(9) . 16_556
O2A Y2A Y2A 104.66(12) . 16_556
O2A Y2A Y2A 104.66(12) 20 16_556
O5 Y2A Y2A 76.14(13) . 16_556
O1WA Y2A Y2A 159.8(3) . 16_556
Y2A Y2A Y2A 90.0 3 16_556
Y2A Y2A Y2A 90.0 5 16_556
Y2A O3A Y2A 116.4(7) 3 .
Y2A O3A Y1A 102.0(3) 3 .
Y2A O3A Y1A 102.0(3) . .
Y1A O4A Y2A 119.00(11) . .
Y1A O4A Y2A 119.00(11) . 16_556
Y2A O4A Y2A 115.99(18) . 16_556
O1WA O6A Y2A 87(3) . .
O6A O1WA Y2A 76(3) . .
O4B Y1B O4B 85.3(8) . 19
O4B Y1B O1B 79.2(5) . 16_556
O4B Y1B O1B 136.0(5) 19 16_556
O4B Y1B O1B 136.0(5) . 19
O4B Y1B O1B 79.2(5) 19 19
O1B Y1B O1B 137.6(8) 16_556 19
O4B Y1B O1B 136.0(5) . 11
O4B Y1B O1B 79.2(5) 19 11
O1B Y1B O1B 83.9(8) 16_556 11
O1B Y1B O1B 81.1(9) 19 11
O4B Y1B O1B 79.2(5) . .
O4B Y1B O1B 136.0(5) 19 .
O1B Y1B O1B 81.1(9) 16_556 .
O1B Y1B O1B 83.9(8) 19 .
O1B Y1B O1B 137.6(8) 11 .
O4B Y1B O2WB 137.3(4) . .
O4B Y1B O2WB 137.3(4) 19 .
O1B Y1B O2WB 68.8(4) 16_556 .
O1B Y1B O2WB 68.8(4) 19 .
O1B Y1B O2WB 68.8(4) 11 .
O1B Y1B O2WB 68.8(4) . .
O4B Y1B O3B 62.4(5) . 16_556
O4B Y1B O3B 62.4(5) 19 16_556
O1B Y1B O3B 73.9(7) 16_556 16_556
O1B Y1B O3B 137.1(4) 19 16_556
O1B Y1B O3B 73.9(7) 11 16_556
O1B Y1B O3B 137.1(4) . 16_556
O2WB Y1B O3B 129.0(8) . 16_556
O4B Y1B O3B 62.4(5) . .
O4B Y1B O3B 62.4(5) 19 .
O1B Y1B O3B 137.1(4) 16_556 .
O1B Y1B O3B 73.9(7) 19 .
O1B Y1B O3B 137.1(4) 11 .
O1B Y1B O3B 73.9(7) . .
O2WB Y1B O3B 129.0(8) . .
O3B Y1B O3B 102.0(16) 16_556 .
O4B Y1B Y2B 30.07(11) . .
O4B Y1B Y2B 79.3(4) 19 .
O1B Y1B Y2B 103.9(4) 16_556 .
O1B Y1B Y2B 106.1(4) 19 .
O1B Y1B Y2B 155.6(4) 11 .
O1B Y1B Y2B 66.8(4) . .
O2WB Y1B Y2B 135.62(7) . .
O3B Y1B Y2B 85.9(7) 16_556 .
O3B Y1B Y2B 34.0(4) . .
O4B Y1B Y2B 79.3(4) . 3
O4B Y1B Y2B 30.07(11) 19 3
O1B Y1B Y2B 155.6(4) 16_556 3
O1B Y1B Y2B 66.8(4) 19 3
O1B Y1B Y2B 103.9(4) 11 3
O1B Y1B Y2B 106.1(4) . 3
O2WB Y1B Y2B 135.62(7) . 3
O3B Y1B Y2B 85.9(7) 16_556 3
O3B Y1B Y2B 34.0(4) . 3
Y2B Y1B Y2B 60.20(16) . 3
O4B Y1B Y2B 79.3(4) . 18_556
O4B Y1B Y2B 30.07(11) 19 18_556
O1B Y1B Y2B 106.1(4) 16_556 18_556
O1B Y1B Y2B 103.9(4) 19 18_556
O1B Y1B Y2B 66.8(4) 11 18_556
O1B Y1B Y2B 155.6(4) . 18_556
O2WB Y1B Y2B 135.62(7) . 18_556
O3B Y1B Y2B 34.0(4) 16_556 18_556
O3B Y1B Y2B 85.9(7) . 18_556
Y2B Y1B Y2B 88.77(14) . 18_556
Y2B Y1B Y2B 58.36(8) 3 18_556
O3B Y2B O3B 113.2(18) . 5
O3B Y2B O6B 79.6(10) . .
O3B Y2B O6B 79.6(10) 5 .
O3B Y2B O4B 126.9(9) . 20
O3B Y2B O4B 73.2(9) 5 20
O6B Y2B O4B 147.8(2) . 20
O3B Y2B O4B 73.2(9) . .
O3B Y2B O4B 126.9(9) 5 .
O6B Y2B O4B 147.8(2) . .
O4B Y2B O4B 64.4(4) 20 .
O3B Y2B O2B 80.8(10) . .
O3B Y2B O2B 151.5(10) 5 .
O6B Y2B O2B 78.9(10) . .
O4B Y2B O2B 119.4(6) 20 .
O4B Y2B O2B 80.1(5) . .
O3B Y2B O2B 151.5(10) . 20
O3B Y2B O2B 80.8(10) 5 20
O6B Y2B O2B 78.9(10) . 20
O4B Y2B O2B 80.1(5) 20 20
O4B Y2B O2B 119.4(6) . 20
O2B Y2B O2B 77.0(7) . 20
O3B Y2B O5 60.6(9) . 10
O3B Y2B O5 60.6(9) 5 10
O6B Y2B O5 97.5(12) . 10
O4B Y2B O5 83.9(4) 20 10
O4B Y2B O5 83.9(4) . 10
O2B Y2B O5 141.0(4) . 10
O2B Y2B O5 141.0(4) 20 10
O3B Y2B O1WB 70.9(10) . .
O3B Y2B O1WB 70.9(10) 5 .
O6B Y2B O1WB 17.4(7) . .
O4B Y2B O1WB 144.0(5) 20 .
O4B Y2B O1WB 144.0(5) . .
O2B Y2B O1WB 92.4(9) . .
O2B Y2B O1WB 92.4(9) 20 .
O5 Y2B O1WB 80.1(10) 10 .
O3B Y2B Y2B 97.5(9) . 16_556
O3B Y2B Y2B 97.5(9) 5 16_556
O6B Y2B Y2B 174.6(12) . 16_556
O4B Y2B Y2B 32.7(2) 20 16_556
O4B Y2B Y2B 32.7(2) . 16_556
O2B Y2B Y2B 105.3(4) . 16_556
O2B Y2B Y2B 105.3(4) 20 16_556
O5 Y2B Y2B 77.07(15) 10 16_556
O1WB Y2B Y2B 157.2(9) . 16_556
O3B Y2B Y1B 138.5(9) . 14_556
O3B Y2B Y1B 45.3(8) 5 14_556
O6B Y2B Y1B 118.56(17) . 14_556
O4B Y2B Y1B 29.8(2) 20 14_556
O4B Y2B Y1B 93.4(2) . 14_556
O2B Y2B Y1B 136.6(4) . 14_556
O2B Y2B Y1B 69.2(4) 20 14_556
O5 Y2B Y1B 79.39(9) 10 14_556
O1WB Y2B Y1B 114.8(3) . 14_556
Y2B Y2B Y1B 60.82(4) 16_556 14_556
O3B Y2B Y1B 45.3(9) . .
O3B Y2B Y1B 138.5(9) 5 .
O6B Y2B Y1B 118.56(17) . .
O4B Y2B Y1B 93.4(2) 20 .
O4B Y2B Y1B 29.8(2) . .
O2B Y2B Y1B 69.2(4) . .
O2B Y2B Y1B 136.6(4) 20 .
O5 Y2B Y1B 79.39(9) 10 .
O1WB Y2B Y1B 114.8(3) . .
Y2B Y2B Y1B 60.82(4) 16_556 .
Y1B Y2B Y1B 120.84(8) 14_556 .
Y2B O3B Y2B 123.4(19) 3 .
Y2B O3B Y1B 100.7(9) 3 .
Y2B O3B Y1B 100.7(9) . .
Y1B O4B Y2B 120.1(3) . .
Y1B O4B Y2B 120.1(3) . 16_556
Y2B O4B Y2B 114.7(4) . 16_556
O1WB O6B Y2B 88(4) . .
O6B O1WB Y2B 75(3) . .
Y2A O5 Y2A 114.45(10) 3 .
Y2A O5 Y2A 114.45(10) 3 5
Y2A O5 Y2A 114.45(10) . 5
Y2B O5 Y2B 115.14(11) 18_556 16_556
Y2B O5 Y2B 115.14(11) 18_556 14_556
Y2B O5 Y2B 115.14(11) 16_556 14_556
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C10 N1 C11 114.7(15) . .
C10 N1 H1A 108.6 . .
C11 N1 H1A 108.6 . .
C10 N1 H1B 108.6 . .
C11 N1 H1B 108.6 . .
H1A N1 H1B 107.6 . .
N1 C11 H11A 109.5 . .
N1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C1 1.305(7) .
O1A Y1A 2.263(4) .
O2A C1 1.209(7) .
O2A Y2A 2.286(4) .
O1B C1 1.401(17) 10
O1B Y1B 2.283(16) .
O2B C1 1.078(16) 10
O2B Y2B 2.292(14) .
C1 O2B 1.078(16) 10
C1 O1B 1.401(17) 10
C1 C2 1.502(5) .
C2 C3A 1.3900 .
C2 C7A 1.3900 .
C2 C7B 1.3905 10
C2 C3B 1.3907 10
C3A C4A 1.3900 .
C3A H3A 0.9500 .
C4A C5 1.3900 .
C4A H4A 0.9500 .
C5 C6A 1.3900 .
C5 C6B 1.390(10) 10
C5 C4B 1.391(9) 10
C5 C8 1.499(5) .
C6A C7A 1.3900 .
C6A H6A 0.9500 .
C7A H7A 0.9500 .
C3B C4B 1.3904(10) .
C3B C2 1.3907 10
C3B H3B 0.9500 .
C4B C5 1.3908 10
C4B H4B 0.9500 .
C6B C7B 1.3902(10) .
C6B C5 1.3903 10
C6B H6B 0.9500 .
C7B C2 1.3907 10
C7B H7B 0.9500 .
C8 C9 1.396(6) .
C8 C8 1.401(10) 9
C9 C8 1.396(6) 21_665
C9 H9 0.9500 .
Y1A O4A 2.257(4) .
Y1A O4A 2.257(4) 19
Y1A O1A 2.263(4) 16_556
Y1A O1A 2.263(4) 11
Y1A O1A 2.263(4) 19
Y1A O2WA 2.610(19) .
Y1A O3A 2.747(14) .
Y1A O3A 2.747(14) 16_556
Y1A Y2A 3.9091(8) .
Y1A Y2A 3.9091(8) 3
Y1A Y2A 3.9091(8) 18_556
Y2A O6A 2.25(3) .
Y2A O3A 2.270(8) 5
Y2A O3A 2.270(8) .
Y2A O4A 2.280(2) 20
Y2A O4A 2.280(2) .
Y2A O2A 2.286(4) 20
Y2A O5 2.2947(19) .
Y2A O1WA 2.324(14) .
Y2A Y2A 3.859(2) 3
Y2A Y2A 3.859(3) 5
Y2A Y2A 3.8666(17) 16_556
O3A Y2A 2.270(8) 3
O4A Y2A 2.280(2) 16_556
O6A O1WA 0.70(3) .
Y1B O4B 2.243(10) .
Y1B O4B 2.243(10) 19
Y1B O1B 2.283(16) 16_556
Y1B O1B 2.283(16) 19
Y1B O1B 2.283(16) 11
Y1B O2WB 2.48(5) .
Y1B O3B 2.82(3) 16_556
Y1B O3B 2.82(3) .
Y1B Y2B 3.902(2) .
Y1B Y2B 3.902(2) 3
Y1B Y2B 3.902(2) 18_556
Y2B O3B 2.223(19) .
Y2B O3B 2.223(19) 5
Y2B O6B 2.25(3) .
Y2B O4B 2.260(6) 20
Y2B O4B 2.260(6) .
Y2B O2B 2.292(14) 20
Y2B O5 2.318(5) 10
Y2B O1WB 2.333(17) .
Y2B Y2B 3.805(5) 16_556
Y2B Y1B 3.902(2) 14_556
O3B Y2B 2.223(19) 3
O4B Y2B 2.260(6) 16_556
O6B O1WB 0.70(3) .
O5 Y2A 2.2946(19) 3
O5 Y2A 2.2948(19) 5
O5 Y2B 2.318(5) 18_556
O5 Y2B 2.319(5) 16_556
O5 Y2B 2.319(5) 14_556
C10 N1 1.465(10) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N1 C11 1.472(10) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
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
Y2A O2A C1 O1A 7.4(10) . .
Y2A O2A C1 C2 -171.3(3) . .
Y1A O1A C1 O2A -0.1(10) . .
Y1A O1A C1 C2 178.6(3) . .
O2A C1 C2 C3A 170.2(4) . .
O1A C1 C2 C3A -8.6(5) . .
O2A C1 C2 C7A -1.6(6) . .
O1A C1 C2 C7A 179.5(4) . .
O2B C1 C2 C7B 12.6(13) 10 10
O1B C1 C2 C7B 178.1(9) 10 10
O2B C1 C2 C3B -165.5(12) 10 10
O1B C1 C2 C3B 0.1(10) 10 10
C7A C2 C3A C4A 0.0 . .
C1 C2 C3A C4A -172.0(3) . .
C2 C3A C4A C5 0.0 . .
C3A C4A C5 C6A 0.0 . .
C3A C4A C5 C8 -170.9(3) . .
C4A C5 C6A C7A 0.0 . .
C8 C5 C6A C7A 171.4(3) . .
C5 C6A C7A C2 0.0 . .
C3A C2 C7A C6A 0.0 . .
C1 C2 C7A C6A 171.7(3) . .
C2 C3B C4B C5 0.00(3) 10 10
C5 C6B C7B C2 0.00(8) 10 10
C4A C5 C8 C9 51.9(8) . .
C6A C5 C8 C9 -119.3(7) . .
C6B C5 C8 C9 116.0(9) 10 .
C4B C5 C8 C9 -62.4(9) 10 .
C4A C5 C8 C8 -126.6(8) . 9
C6A C5 C8 C8 62.2(9) . 9
C6B C5 C8 C8 -62.4(12) 10 9
C4B C5 C8 C8 119.1(9) 10 9
C8 C8 C9 C8 1.1(17) 9 21_665
C5 C8 C9 C8 -177.4(5) . 21_665
