#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:44:03 +0100 (lun 25 de nov de 2019) $
#$Revision: 241547 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/13/4131316.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_4131316
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 N1 1+, C102 H54 O47 Y9 1-, 74(H2 O1)'
_chemical_formula_sum            'C104 H240 N O121 Y9'
_chemical_formula_weight         4241.15
_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_date             2015-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   22.098(1)
_cell_length_b                   22.098(1)
_cell_length_c                   24.706(2)
_cell_measurement_reflns_used    10806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      1.82
_cell_volume                     10448.1(11)
_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_publication_material  'Olex2 (Dolomanov et al., 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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1604
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38850
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.701
_diffrn_reflns_theta_max         24.701
_diffrn_reflns_theta_min         2.693
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0914 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.7876.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       'hexagonal bipyramid'
_exptl_crystal_F_000             4380
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.433
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1803P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1953
_reflns_number_total             3288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b04132_si_005.cif
_cod_data_source_block           100rh
_cod_original_cell_volume        10448(2)
_cod_database_code               4131316
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C3A = C3A-C4A = C4A-C5 = C5-C6A = C6A-C7A = C7A-C2
 1.39 with sigma of 0.01
 C2-C3B = C3B-C4B = C4B-C5 = C5-C6B = C6B-C7B = C7B-C2
 1.39 with sigma of 0.01
 N1-C10 = N1-C11
 1.47 with sigma of 0.02
 C11-O1WA = C11-O1WB
 -3.3 with sigma of 0.01
 C1-O1A = C1-O2A = C1-O1B = C1-O2B
 1.22 with sigma of 0.01
 O1WA-N1
 2.76 with sigma of 0.02
 O1WB_$1-C10
 -3.3 with sigma of 0.01
 C11-O1WB_$2
 -3.2 with sigma of 0.02
 O2WB-O7WB
 -2.76 with sigma of 0.01
 O7WA-O7WA_$3
 -2.76 with sigma of 0.01
 O4W-O3W
 -2.76 with sigma of 0.01
 C10-C11
 2.5 with sigma of 0.02
 Y1A-Y2A \\sim Y1B-Y2B
 with sigma of 0.01
 Y1A-O1A \\sim Y1B-O1B
 with sigma of 0.01
 Y1A-O3A \\sim Y1B-O3B
 with sigma of 0.01
 Y1A-O4 \\sim Y1B-O4
 with sigma of 0.01
 Y2A-O2A \\sim Y2B-O2B
 with sigma of 0.01
 Y2A-O3A \\sim Y2B-O3B
 with sigma of 0.01
 Y2A-O4 \\sim Y2B-O4
 with sigma of 0.01
 Y2A-O5 \\sim Y2B-O5
 with sigma of 0.01
 Y2A-O1WA \\sim Y2B-O1WB
 with sigma of 0.01
3. Restrained planarity
 C2, C3B, C4B, C5, C6B, C7B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O2WB) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O1A) = Uanis(O2A) = Uanis(O1B) = Uanis(O2B)
Uanis(C3A) = Uanis(C4A) = Uanis(C6A) = Uanis(C7A)
Uanis(C3B) = Uanis(C4B) = Uanis(C6B) = Uanis(C7B)
Uanis(O1WA) = Uanis(O1WB)
Uanis(Y1A) = Uanis(Y1B)
Uanis(Y2A) = Uanis(Y2B) = Uanis(O3A) = Uanis(O3B) = Uanis(O4) = Uanis(O5)
Uiso(C10) = Uiso(N1) = Uiso(C11)
Uanis(O2WA) = Uanis(O2WB)
5. Others
 Sof(O1B)=Sof(O2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C6B)=Sof(H6B)=
 Sof(C7B)=Sof(H7B)=1-FVAR(1)
 Sof(Y2B)=Sof(O3B)=Sof(O1WB)=0.5*(1-FVAR(2))
 Sof(Y1B)=Sof(O2WB)=0.25*(1-FVAR(2))
 Sof(Y1A)=Sof(O2WA)=0.25*FVAR(2)
 Sof(Y2A)=Sof(O3A)=Sof(O1WA)=0.5*FVAR(2)
 Sof(O1A)=Sof(O2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7A)=FVAR(1)
 Fixed Sof: C10(0.08333) C11(0.08333) N1(0.08333) O3W(0.125) O4W(0.125)
 O5W(0.0625) O6W(0.08333) O7WA(0.125) O7WB(0.0625) O8W(0.04167) O9W(0.08333)
6.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C3B(H3B), C4B(H4B), C6A(H6A), C7A(H7A), C6B(H6B),
 C7B(H7B), C9(H9)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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 0.1942(3) 0.2491(3) 0.1895(3) 0.0437(12) Uani 0.7474(16) 1 d D . . A 1
O2A O 0.2067(3) 0.1665(3) 0.1475(3) 0.0437(12) Uani 0.7474(16) 1 d D . . A 1
O1B O 0.2433(8) 0.1931(8) 0.1863(7) 0.0437(12) Uani 0.2526(16) 1 d D . . A 2
O2B O 0.1645(5) 0.2089(7) 0.1447(7) 0.0437(12) Uani 0.2526(16) 1 d D . . A 2
C1 C 0.2241(3) 0.2281(3) 0.1576(3) 0.0368(17) Uani 1 1 d D . . . .
C2 C 0.2824(3) 0.2848(3) 0.1249(2) 0.0447(19) Uani 1 1 d D . . . .
C3A C 0.3008(6) 0.3536(4) 0.1306(4) 0.0722(19) Uani 0.7474(16) 1 d D . . A 1
H3A H 0.2781 0.3657 0.1565 0.087 Uiso 0.7474(16) 1 calc R . . A 1
C4A C 0.3517(5) 0.4052(5) 0.0990(4) 0.0722(19) Uani 0.7474(16) 1 d D . . A 1
H4A H 0.3622 0.4513 0.1031 0.087 Uiso 0.7474(16) 1 calc R . . A 1
C3B C 0.3521(4) 0.3040(3) 0.1331(3) 0.077(6) Uani 0.2526(16) 1 d D . . A 2
H3B H 0.3638 0.2822 0.1601 0.092 Uiso 0.2526(16) 1 calc R . . A 2
C4B C 0.4045(6) 0.3556(3) 0.1014(3) 0.077(6) Uani 0.2526(16) 1 d D . . A 2
H4B H 0.4509 0.3681 0.1071 0.092 Uiso 0.2526(16) 1 calc R . . A 2
C5 C 0.3874(4) 0.3884(3) 0.0610(3) 0.061(3) Uani 1 1 d D . . . .
C6A C 0.3684(5) 0.3191(4) 0.0546(4) 0.0722(19) Uani 0.7474(16) 1 d D . . A 1
H6A H 0.3900 0.3065 0.0282 0.087 Uiso 0.7474(16) 1 calc R . . A 1
C7A C 0.3176(5) 0.2686(5) 0.0868(4) 0.0722(19) Uani 0.7474(16) 1 d D . . A 1
H7A H 0.3066 0.2224 0.0827 0.087 Uiso 0.7474(16) 1 calc R . . A 1
C6B C 0.3183(6) 0.3694(6) 0.0528(6) 0.077(6) Uani 0.2526(16) 1 d D . . A 2
H6B H 0.3066 0.3911 0.0259 0.092 Uiso 0.2526(16) 1 calc R . . A 2
C7B C 0.2666(9) 0.3180(6) 0.0846(4) 0.077(6) Uani 0.2526(16) 1 d D . . A 2
H7B H 0.2202 0.3056 0.0788 0.092 Uiso 0.2526(16) 1 calc R . . A 2
C8 C 0.4443(4) 0.4459(4) 0.0286(3) 0.067(3) Uani 1 1 d . . . . .
C9 C 0.4992(3) 0.5008(3) 0.0551(5) 0.081(5) Uani 1 2 d S T P . .
H9 H 0.4992 0.5008 0.0928 0.097 Uiso 1 2 calc RS T P . .
Y1A Y 0.10295(4) 0.20589(7) 0.2500 0.0211(5) Uani 0.7474(16) 4 d DS T P A 1
Y2A Y 0.11714(7) 0.05857(4) 0.17154(5) 0.0205(4) Uani 0.7474(16) 2 d DS T P A 1
O3A O 0.0597(3) 0.1195(6) 0.1614(4) 0.0205(4) Uani 0.7474(16) 2 d DS T P A 1
O1WA O 0.0892(5) 0.0446(3) 0.0837(3) 0.055(3) Uani 0.7474(16) 2 d DS T P A 1
O2WA O 0.1715(6) 0.3431(11) 0.2500 0.123(7) Uani 0.7474(16) 4 d S T P A 1
Y1B Y 0.2071(2) 0.10355(10) 0.2500 0.0211(5) Uani 0.2526(16) 4 d DS T P A 2
Y2B Y 0.05976(13) 0.1195(3) 0.17289(15) 0.0205(4) Uani 0.2526(16) 2 d DS T P A
2
O3B O 0.1176(12) 0.0588(6) 0.1629(8) 0.0205(4) Uani 0.2526(16) 2 d DS T P A 2
O1WB O 0.0459(8) 0.0917(16) 0.0851(6) 0.055(3) Uani 0.2526(16) 2 d DS T P A 2
O2WB O 0.340(3) 0.1700(17) 0.2500 0.123(7) Uani 0.2526(16) 4 d DS TU P A 2
O4 O 0.1246(3) 0.1213(3) 0.2500 0.0205(4) Uani 1 2 d DS T P . .
O5 O 0.0000 0.0000 0.1931(4) 0.0205(4) Uani 1 6 d DS T P . .
C10 C 0.1767(14) 0.0000 0.0000 0.22(6) Uiso 0.1667 2 d DS T P . .
C11 C 0.2441(15) 0.1220(8) -0.0320(17) 0.22(6) Uiso 0.1667 2 d DS T P . .
N1 N 0.196(4) 0.0736(13) 0.010(4) 0.22(6) Uiso 0.0833 1 d D . . B -3
O3W O 0.162(3) 0.0000 0.0000 0.109(17) Uiso 0.25 2 d DS T P . .
O4W O 0.213(2) 0.1065(11) -0.077(2) 0.121(15) Uiso 0.25 2 d DS T P B .
O5W O 0.497(3) 0.503(3) 0.2500 0.25(6) Uiso 0.25 4 d S T P . .
O6W O 0.368(4) 0.438(4) 0.2500 0.15(3) Uiso 0.1667 2 d S T P . .
O7WA O 0.352(3) 0.2383(16) 0.2500 0.20(3) Uiso 0.25 2 d DS T P C 1
O7WB O 0.402(7) 0.3138(17) 0.2500 0.23(6) Uiso 0.125 2 d DS T P D 2
O8W O 0.442(6) 0.558(6) 0.2500 0.34(10) Uiso 0.1667 4 d S T P . .
O9W O 0.275(3) 0.551(6) 0.107(4) 0.25(5) Uiso 0.1667 2 d S 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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 140.2(5) . .
C1 O2A Y2A 136.3(5) . .
C1 O1B Y1B 144.7(10) . .
C1 O2B Y2B 133.0(10) . .
O1A C1 C2 114.7(5) . .
O2A C1 O1A 126.8(6) . .
O2A C1 C2 118.2(6) . .
O1B C1 C2 113.5(8) . .
O2B C1 O1B 124.9(11) . .
O2B C1 C2 118.7(8) . .
C3A C2 C1 121.5(6) . .
C3A C2 C7A 117.7(7) . .
C3B C2 C1 122.1(6) . .
C7A C2 C1 120.7(6) . .
C7B C2 C1 119.3(9) . .
C7B C2 C3B 118.5(9) . .
C2 C3A H3A 119.1 . .
C2 C3A C4A 121.8(9) . .
C4A C3A H3A 119.1 . .
C3A C4A H4A 120.0 . .
C3A C4A C5 119.9(9) . .
C5 C4A H4A 120.0 . .
C2 C3B H3B 119.8 . .
C4B C3B C2 120.5(8) . .
C4B C3B H3B 119.8 . .
C3B C4B H4B 120.0 . .
C5 C4B C3B 120.1(10) . .
C5 C4B H4B 120.0 . .
C4A C5 C8 118.8(6) . .
C4B C5 C8 119.7(7) . .
C6A C5 C4A 118.4(7) . .
C6A C5 C8 122.8(7) . .
C6B C5 C4B 119.5(10) . .
C6B C5 C8 120.7(9) . .
C5 C6A H6A 119.8 . .
C7A C6A C5 120.4(9) . .
C7A C6A H6A 119.8 . .
C2 C7A H7A 119.2 . .
C6A C7A C2 121.6(9) . .
C6A C7A H7A 119.2 . .
C5 C6B H6B 120.0 . .
C5 C6B C7B 120.0(15) . .
C7B C6B H6B 120.0 . .
C2 C7B C6B 121.3(16) . .
C2 C7B H7B 119.3 . .
C6B C7B H7B 119.3 . .
C8 C8 C5 122.3(4) 9 .
C9 C8 C5 119.2(7) . .
C9 C8 C8 118.4(5) . 9
C8 C9 C8 123.2(11) . 21_665
C8 C9 H9 118.4 21_665 .
C8 C9 H9 118.4 . .
O1A Y1A O1A 137.9(3) . 11
O1A Y1A O1A 81.1(3) 11 19
O1A Y1A O1A 137.9(3) 16_556 19
O1A Y1A O1A 84.1(3) . 19
O1A Y1A O1A 84.1(3) 16_556 11
O1A Y1A O1A 81.1(3) 16_556 .
O1A Y1A Y2A 104.33(16) . 16_556
O1A Y1A Y2A 105.52(17) . 3
O1A Y1A Y2A 105.52(17) 19 .
O1A Y1A Y2A 105.52(17) 11 16_556
O1A Y1A Y2A 66.85(15) 19 3
O1A Y1A Y2A 155.27(16) 19 16_556
O1A Y1A Y2A 155.27(16) 16_556 3
O1A Y1A Y2A 104.33(16) 16_556 .
O1A Y1A Y2A 104.33(16) 11 3
O1A Y1A Y2A 66.85(15) . .
O1A Y1A Y2A 155.27(16) 11 .
O1A Y1A Y2A 66.85(15) 16_556 16_556
O1A Y1A O3A 72.4(2) 16_556 16_556
O1A Y1A O3A 72.4(2) . .
O1A Y1A O3A 72.4(2) 19 .
O1A Y1A O3A 137.34(17) . 16_556
O1A Y1A O3A 137.33(17) 11 .
O1A Y1A O3A 72.4(2) 11 16_556
O1A Y1A O3A 137.33(17) 19 16_556
O1A Y1A O3A 137.33(17) 16_556 .
O1A Y1A O2WA 68.94(15) 16_556 .
O1A Y1A O2WA 68.94(15) 11 .
O1A Y1A O2WA 68.94(15) . .
O1A Y1A O2WA 68.94(15) 19 .
Y2A Y1A Y2A 59.14(4) . 3
Y2A Y1A Y2A 59.05(4) 16_556 .
Y2A Y1A Y2A 88.44(5) 16_556 3
O3A Y1A Y2A 34.38(11) 16_556 16_556
O3A Y1A Y2A 87.76(19) 16_556 3
O3A Y1A Y2A 34.38(11) . .
O3A Y1A Y2A 87.76(19) . 16_556
O3A Y1A Y2A 34.38(11) . 3
O3A Y1A Y2A 87.76(19) 16_556 .
O3A Y1A O3A 105.8(5) 16_556 .
O2WA Y1A Y2A 135.78(2) . .
O2WA Y1A Y2A 135.78(2) . 16_556
O2WA Y1A Y2A 135.78(2) . 3
O2WA Y1A O3A 127.1(2) . .
O2WA Y1A O3A 127.1(2) . 16_556
O4 Y1A O1A 135.33(17) 19 16_556
O4 Y1A O1A 80.23(18) . .
O4 Y1A O1A 135.33(17) . 11
O4 Y1A O1A 80.22(19) 19 11
O4 Y1A O1A 80.22(18) . 16_556
O4 Y1A O1A 135.33(17) 19 .
O4 Y1A O1A 80.22(19) 19 19
O4 Y1A O1A 135.33(17) . 19
O4 Y1A Y2A 77.58(12) 19 16_556
O4 Y1A Y2A 30.18(3) . 16_556
O4 Y1A Y2A 30.18(3) 19 3
O4 Y1A Y2A 30.18(3) . .
O4 Y1A Y2A 77.58(12) . 3
O4 Y1A Y2A 77.58(12) 19 .
O4 Y1A O3A 62.99(17) 19 .
O4 Y1A O3A 62.99(16) . .
O4 Y1A O3A 62.99(16) . 16_556
O4 Y1A O3A 62.99(17) 19 16_556
O4 Y1A O2WA 138.86(14) 19 .
O4 Y1A O2WA 138.86(14) . .
O4 Y1A O4 82.3(3) . 19
O2A Y2A O2A 75.1(3) 20 .
O2A Y2A Y1A 69.56(15) . .
O2A Y2A Y1A 135.08(17) 20 .
O2A Y2A Y2A 110.13(16) . 3
O2A Y2A Y2A 110.13(16) 20 5
O2A Y2A Y2A 105.02(17) 20 16_556
O2A Y2A Y2A 162.49(17) . 5
O2A Y2A Y2A 162.48(17) 20 3
O2A Y2A Y2A 105.02(17) . 16_556
O2A Y2A O4 120.5(2) 20 .
O2A Y2A O4 80.2(2) 20 20
O2A Y2A O4 80.2(2) . .
O2A Y2A O4 120.5(2) . 20
O2A Y2A O5 142.09(16) 20 .
O2A Y2A O5 142.09(16) . .
Y2A Y2A Y1A 60.43(2) 3 .
Y2A Y2A Y1A 60.477(18) 16_556 .
Y2A Y2A Y1A 111.96(2) 5 .
Y2A Y2A Y2A 90.000(1) 16_556 3
Y2A Y2A Y2A 60.0 5 3
Y2A Y2A Y2A 90.0 16_556 5
O3A Y2A O2A 149.6(3) . 20
O3A Y2A O2A 78.7(3) 5 20
O3A Y2A O2A 149.6(3) 5 .
O3A Y2A O2A 78.7(3) . .
O3A Y2A Y1A 140.8(3) 5 .
O3A Y2A Y1A 42.9(3) . .
O3A Y2A Y2A 91.0(3) 5 3
O3A Y2A Y2A 96.3(3) 5 16_556
O3A Y2A Y2A 96.3(3) . 16_556
O3A Y2A Y2A 91.0(3) . 5
O3A Y2A Y2A 31.5(3) 5 5
O3A Y2A Y2A 31.5(3) . 3
O3A Y2A O3A 120.7(5) . 5
O3A Y2A O4 127.2(3) 5 .
O3A Y2A O4 68.7(3) . .
O3A Y2A O4 127.2(3) . 20
O3A Y2A O4 68.7(3) 5 20
O3A Y2A O5 63.7(3) . .
O3A Y2A O5 63.7(3) 5 .
O1WA Y2A O2A 85.9(3) . .
O1WA Y2A O2A 85.9(3) . 20
O1WA Y2A Y1A 117.51(6) . .
O1WA Y2A Y2A 78.0(2) . 5
O1WA Y2A Y2A 166.1(3) . 16_556
O1WA Y2A Y2A 78.0(2) . 3
O1WA Y2A O3A 77.2(3) . 5
O1WA Y2A O3A 77.2(3) . .
O1WA Y2A O4 144.98(10) . .
O1WA Y2A O4 144.98(10) . 20
O1WA Y2A O5 89.5(4) . .
O4 Y2A Y1A 27.50(7) . .
O4 Y2A Y1A 94.54(9) 20 .
O4 Y2A Y2A 76.98(11) 20 5
O4 Y2A Y2A 109.37(13) 20 3
O4 Y2A Y2A 109.37(13) . 5
O4 Y2A Y2A 34.07(9) 20 16_556
O4 Y2A Y2A 34.07(9) . 16_556
O4 Y2A Y2A 76.98(11) . 3
O4 Y2A O4 67.68(16) 20 .
O5 Y2A Y1A 79.55(12) . .
O5 Y2A Y2A 76.6(2) . 16_556
O5 Y2A Y2A 32.60(9) . 5
O5 Y2A Y2A 32.60(9) . 3
O5 Y2A O4 82.4(2) . 20
O5 Y2A O4 82.4(2) . .
Y2A O3A Y1A 102.8(3) . .
Y2A O3A Y1A 102.8(3) 3 .
Y2A O3A Y2A 116.9(5) . 3
O1B Y1B O1B 85.1(9) 16_556 12
O1B Y1B O1B 145.5(8) 16_556 20
O1B Y1B O1B 85.1(9) 20 .
O1B Y1B O1B 84.8(10) 20 12
O1B Y1B O1B 84.8(10) 16_556 .
O1B Y1B O1B 145.5(8) 12 .
O1B Y1B Y2B 63.0(4) 20 5
O1B Y1B Y2B 151.5(4) 12 .
O1B Y1B Y2B 63.0(4) 12 14_556
O1B Y1B Y2B 103.1(5) . 5
O1B Y1B Y2B 151.5(4) 16_556 5
O1B Y1B Y2B 151.5(4) . 14_556
O1B Y1B Y2B 101.4(4) 12 5
O1B Y1B Y2B 101.4(4) 20 14_556
O1B Y1B Y2B 103.1(5) 16_556 14_556
O1B Y1B Y2B 101.4(4) 16_556 .
O1B Y1B Y2B 103.1(5) 20 .
O1B Y1B Y2B 63.0(4) . .
O1B Y1B O3B 70.0(6) . .
O1B Y1B O3B 135.4(4) 20 16_556
O1B Y1B O3B 70.0(6) 16_556 16_556
O1B Y1B O3B 70.0(6) 12 16_556
O1B Y1B O3B 135.4(4) 12 .
O1B Y1B O3B 135.4(4) . 16_556
O1B Y1B O3B 70.0(6) 20 .
O1B Y1B O3B 135.4(4) 16_556 .
O1B Y1B O2WB 72.7(4) 20 .
O1B Y1B O2WB 72.7(4) 16_556 .
O1B Y1B O2WB 72.7(4) 12 .
O1B Y1B O2WB 72.7(4) . .
Y2B Y1B Y2B 57.87(11) 5 14_556
Y2B Y1B Y2B 88.53(15) . 14_556
Y2B Y1B Y2B 60.41(15) . 5
O3B Y1B Y2B 86.1(5) 16_556 .
O3B Y1B Y2B 34.5(2) . 5
O3B Y1B Y2B 86.1(5) 16_556 5
O3B Y1B Y2B 34.5(3) . .
O3B Y1B Y2B 86.1(5) . 14_556
O3B Y1B Y2B 34.5(2) 16_556 14_556
O3B Y1B O3B 103.0(11) 16_556 .
O2WB Y1B Y2B 135.74(7) . .
O2WB Y1B Y2B 135.73(7) . 14_556
O2WB Y1B Y2B 135.73(7) . 5
O2WB Y1B O3B 128.5(6) . .
O2WB Y1B O3B 128.5(6) . 16_556
O4 Y1B O1B 131.3(5) . 20
O4 Y1B O1B 78.4(4) 20 12
O4 Y1B O1B 131.3(5) . 12
O4 Y1B O1B 131.3(5) 20 16_556
O4 Y1B O1B 78.4(4) . 16_556
O4 Y1B O1B 131.3(5) 20 .
O4 Y1B O1B 78.4(4) . .
O4 Y1B O1B 78.4(4) 20 20
O4 Y1B Y2B 29.25(6) 20 14_556
O4 Y1B Y2B 76.60(17) . 5
O4 Y1B Y2B 29.25(6) 20 5
O4 Y1B Y2B 76.60(17) . 14_556
O4 Y1B Y2B 29.25(6) . .
O4 Y1B Y2B 76.60(17) 20 .
O4 Y1B O3B 61.3(4) . 16_556
O4 Y1B O3B 61.3(4) . .
O4 Y1B O3B 61.3(4) 20 .
O4 Y1B O3B 61.3(4) 20 16_556
O4 Y1B O2WB 140.45(16) 20 .
O4 Y1B O2WB 140.45(16) . .
O4 Y1B O4 79.1(3) 20 .
O2B Y2B O2B 71.4(8) 19 .
O2B Y2B Y1B 72.4(3) 19 3
O2B Y2B Y1B 72.4(3) . .
O2B Y2B Y1B 135.6(5) 19 .
O2B Y2B Y1B 135.6(5) . 3
O2B Y2B Y2B 107.8(4) 19 16_556
O2B Y2B Y2B 111.1(4) 19 3
O2B Y2B Y2B 107.8(4) . 16_556
O2B Y2B Y2B 160.6(5) . 3
O2B Y2B O3B 148.0(8) . 3
O2B Y2B O3B 81.5(7) . .
O2B Y2B O3B 81.5(7) 19 3
O2B Y2B O3B 148.0(8) 19 .
O2B Y2B O4 125.6(5) 19 .
O2B Y2B O4 125.6(5) . 19
O2B Y2B O4 83.5(4) . .
O2B Y2B O4 83.5(4) 19 19
O2B Y2B O5 143.2(4) . .
O2B Y2B O5 143.2(4) 19 .
Y1B Y2B Y1B 121.32(11) 3 .
Y1B Y2B Y2B 59.80(7) 3 3
Y1B Y2B Y2B 111.63(8) . 3
Y2B Y2B Y1B 61.06(5) 16_556 .
Y2B Y2B Y1B 61.06(5) 16_556 3
Y2B Y2B Y2B 90.0 16_556 3
O3B Y2B Y1B 139.2(7) 3 .
O3B Y2B Y1B 43.0(4) . .
O3B Y2B Y1B 139.2(7) . 3
O3B Y2B Y1B 43.0(4) 3 3
O3B Y2B Y2B 29.8(6) 3 3
O3B Y2B Y2B 89.2(6) . 3
O3B Y2B Y2B 96.2(5) . 16_556
O3B Y2B Y2B 96.2(5) 3 16_556
O3B Y2B O3B 117.3(11) . 3
O3B Y2B O4 127.1(7) . 19
O3B Y2B O4 127.1(7) 3 .
O3B Y2B O4 65.5(4) 3 19
O3B Y2B O4 65.5(4) . .
O3B Y2B O5 61.7(6) 3 .
O3B Y2B O5 61.7(6) . .
O1WB Y2B O2B 83.2(8) . .
O1WB Y2B O2B 83.2(8) . 19
O1WB Y2B Y1B 116.83(18) . .
O1WB Y2B Y1B 116.83(18) . 3
O1WB Y2B Y2B 166.2(8) . 16_556
O1WB Y2B Y2B 78.1(7) . 3
O1WB Y2B O3B 76.9(6) . .
O1WB Y2B O3B 76.9(6) . 3
O1WB Y2B O4 141.5(3) . 19
O1WB Y2B O4 141.5(3) . .
O1WB Y2B O5 88.5(9) . .
O4 Y2B Y1B 97.60(14) 19 .
O4 Y2B Y1B 24.92(7) 19 3
O4 Y2B Y1B 97.59(14) . 3
O4 Y2B Y1B 24.93(7) . .
O4 Y2B Y2B 73.41(15) 19 3
O4 Y2B Y2B 108.08(16) . 3
O4 Y2B Y2B 36.59(10) . 16_556
O4 Y2B Y2B 36.59(10) 19 16_556
O4 Y2B O4 73.16(19) . 19
O5 Y2B Y1B 79.68(14) . .
O5 Y2B Y1B 79.67(14) . 3
O5 Y2B Y2B 32.22(9) . 3
O5 Y2B Y2B 77.7(3) . 16_556
O5 Y2B O4 80.9(3) . 19
O5 Y2B O4 80.9(3) . .
Y2B O3B Y1B 102.5(5) . .
Y2B O3B Y1B 102.5(5) 5 .
Y2B O3B Y2B 120.4(12) . 5
Y1A O4 Y2A 122.31(8) . 16_556
Y1A O4 Y2A 122.31(8) . .
Y2A O4 Y2A 111.85(17) 16_556 .
Y1B O4 Y2B 125.83(10) . 16_556
Y1B O4 Y2B 125.83(10) . .
Y2B O4 Y2B 106.81(19) . 16_556
Y2A O5 Y2A 114.80(18) 5 3
Y2A O5 Y2A 114.80(18) . 5
Y2A O5 Y2A 114.80(18) . 3
Y2B O5 Y2B 115.56(17) . 3
Y2B O5 Y2B 115.56(17) 3 5
Y2B O5 Y2B 115.56(17) . 5
O4W C11 N1 108(5) . .
C10 N1 C11 112.4(17) . .
O3W N1 C10 13(3) . .
O3W N1 C11 119(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C1 1.257(6) .
O1A Y1A 2.299(5) .
O2A C1 1.241(6) .
O2A Y2A 2.288(5) .
O1B C1 1.269(9) .
O1B Y1B 2.334(9) .
O2B C1 1.207(9) .
O2B Y2B 2.274(9) .
C1 C2 1.505(8) .
C2 C3A 1.372(7) .
C2 C3B 1.393(9) .
C2 C7A 1.377(8) .
C2 C7B 1.382(9) .
C3A H3A 0.9300 .
C3A C4A 1.376(8) .
C4A H4A 0.9300 .
C4A C5 1.392(8) .
C3B H3B 0.9300 .
C3B C4B 1.391(8) .
C4B H4B 0.9300 .
C4B C5 1.390(9) .
C5 C6A 1.379(8) .
C5 C6B 1.381(10) .
C5 C8 1.497(9) .
C6A H6A 0.9300 .
C6A C7A 1.373(8) .
C7A H7A 0.9300 .
C6B H6B 0.9300 .
C6B C7B 1.384(10) .
C7B H7B 0.9300 .
C8 C8 1.414(15) 9
C8 C9 1.379(9) .
C9 C8 1.379(9) 21_665
C9 H9 0.9300 .
Y1A O1A 2.299(5) 19
Y1A O1A 2.299(5) 11
Y1A O1A 2.299(5) 16_556
Y1A Y2A 3.9338(12) 16_556
Y1A Y2A 3.9338(12) 3
Y1A Y2A 3.9339(12) .
Y1A O3A 2.743(11) 16_556
Y1A O3A 2.743(11) .
Y1A O2WA 2.63(2) .
Y1A O4 2.150(4) 19
Y1A O4 2.150(4) .
Y2A O2A 2.288(5) 20
Y2A Y2A 3.883(2) 5
Y2A Y2A 3.883(2) 3
Y2A Y2A 3.877(3) 16_556
Y2A O3A 2.278(6) 5
Y2A O3A 2.278(6) .
Y2A O1WA 2.234(8) .
Y2A O4 2.340(3) .
Y2A O4 2.340(3) 20
Y2A O5 2.304(3) .
O3A Y2A 2.278(6) 3
Y1B O1B 2.334(9) 12
Y1B O1B 2.334(9) 20
Y1B O1B 2.334(9) 16_556
Y1B Y2B 3.937(3) 14_556
Y1B Y2B 3.937(3) 5
Y1B Y2B 3.937(3) .
Y1B O3B 2.751(15) 16_556
Y1B O3B 2.751(15) .
Y1B O2WB 2.54(7) .
Y1B O4 2.047(4) 20
Y1B O4 2.047(4) .
Y2B O2B 2.274(9) 19
Y2B Y1B 3.937(3) 3
Y2B Y2B 3.810(7) 16_556
Y2B Y2B 3.962(8) 3
Y2B O3B 2.282(11) 3
Y2B O3B 2.282(11) .
Y2B O1WB 2.232(12) .
Y2B O4 2.373(4) .
Y2B O4 2.373(4) 19
Y2B O5 2.341(5) .
O3B Y2B 2.282(11) 5
O4 Y2A 2.340(3) 16_556
O4 Y2B 2.373(4) 16_556
O5 Y2A 2.304(3) 3
O5 Y2A 2.304(3) 5
O5 Y2B 2.341(5) 3
O5 Y2B 2.341(5) 5
C10 N1 1.48(2) .
C11 N1 1.488(19) .
C11 O4W 1.26(6) .
N1 O3W 1.43(3) .
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
O1A C1 C2 C3A 0.4(11) . .
O1A C1 C2 C7A -177.2(9) . .
O2A C1 C2 C3A 174.6(9) . .
O2A C1 C2 C7A -3.0(11) . .
O1B C1 C2 C3B -10.5(13) . .
O1B C1 C2 C7B 168.1(11) . .
O2B C1 C2 C3B -172.4(11) . .
O2B C1 C2 C7B 6.2(13) . .
C1 C2 C3A C4A -176.8(10) . .
C1 C2 C3B C4B 178.6(5) . .
C1 C2 C7A C6A 176.5(10) . .
C1 C2 C7B C6B -178.6(5) . .
C2 C3A C4A C5 -1.7(18) . .
C2 C3B C4B C5 0.00(3) . .
C3A C2 C7A C6A -1.2(16) . .
C3A C4A C5 C6A 2.8(15) . .
C3A C4A C5 C8 -177.8(10) . .
C4A C5 C6A C7A -3.1(16) . .
C4A C5 C8 C8 -127.1(12) . 9
C4A C5 C8 C9 56.3(14) . .
C3B C2 C7B C6B 0.00(7) . .
C3B C4B C5 C6B 0.00(7) . .
C3B C4B C5 C8 177.4(6) . .
C4B C5 C6B C7B 0.00(9) . .
C4B C5 C8 C8 125.1(11) . 9
C4B C5 C8 C9 -51.5(12) . .
C5 C6A C7A C2 2.4(19) . .
C5 C6B C7B C2 0.00(9) . .
C5 C8 C9 C8 179.4(8) . 21_665
C6A C5 C8 C8 52.2(16) . 9
C6A C5 C8 C9 -124.4(11) . .
C7A C2 C3A C4A 0.9(16) . .
C6B C5 C8 C8 -57.5(13) . 9
C6B C5 C8 C9 125.9(9) . .
C7B C2 C3B C4B 0.00(3) . .
C8 C5 C6A C7A 177.5(10) . .
C8 C5 C6B C7B -177.4(6) . .
C8 C8 C9 C8 3(2) 9 21_665
Y1A O1A C1 O2A 3.4(14) . .
Y1A O1A C1 C2 177.0(6) . .
Y2A O2A C1 O1A 3.6(13) . .
Y2A O2A C1 C2 -169.8(5) . .
Y1B O1B C1 O2B -22(3) . .
Y1B O1B C1 C2 177.3(18) . .
Y2B O2B C1 O1B 12(2) . .
Y2B O2B C1 C2 171.9(10) . .
O4W C11 N1 C10 64(8) . .
O4W C11 N1 O3W 52(9) . .
