#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:27:27 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708077.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_7708077
loop_
_publ_author_name
'Echenique-Errandonea, Estitxu'
'Pérez, Juana M.'
'Rojas, Sara'
'Cepeda, Javier'
'Seco, José M.'
'Fernández, Ignacio'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 A novel yttrium-based metal--organic framework for the efficient
 solvent-free catalytic synthesis of cyanohydrin silyl ethers
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              11720
_journal_page_last               11724
_journal_paper_doi               10.1039/D1DT01953H
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C51 H54 N9 O24 Y5, [H2O]'
_chemical_formula_sum            'C51 H56 N9 O25 Y5'
_chemical_formula_weight         1639.59
_chemical_name_systematic
Poly{[hexa(mu3-3-amino-4-hydroxybenzoate-k2O,O':kO'':k2N,O''')tri(mu3-hydroxide-kO:kO':kO'')tri(dimethylformamide-kO)pentayttrium(III)]pentahydrate}
_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   mixed
_audit_creation_date             2021-07-22
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.730(3)
_cell_length_b                   14.730
_cell_length_c                   17.616(5)
_cell_measurement_reflns_used    12689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.358
_cell_measurement_theta_min      2.312
_cell_volume                     3310.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12673
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        23.358
_diffrn_reflns_theta_max         23.358
_diffrn_reflns_theta_min         2.766
_exptl_absorpt_coefficient_mu    4.417
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1667
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0399
_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)+(0.0542P)²+12.5788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1260
_reflns_number_total             1667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01953h2.cif
_cod_data_source_block           compound1
_cod_depositor_comments          'Adding full bibliography for 7708077.cif.'
_cod_original_cell_volume        3310.1(17)
_cod_database_code               7708077
_shelx_shelxl_version_number     2018/3
_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_max   0.692
_shelx_estimated_absorpt_t_min   0.159
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H2DA(0.5) H2DB(0.5) H2DC(0.5) H3DA(0.5) H3DB(0.5) H3DC(0.5)
4.a Everything fixed:
 H2DA, H2DB, H2DC, H3DA, H3DB, H3DC
4.b Ternary CH refined with riding coordinates:
 O1H(H1H)
4.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C1D(H1D)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.666667 0.333333 0.15153(5) 0.0144(3) Uani 1 3 d S T P . .
Y2 Y 0.39632(6) 0.14843(6) 0.250000 0.0147(3) Uani 1 2 d S T P . .
C1 C 0.3285(5) 0.3319(5) 0.6335(3) 0.0218(11) Uani 1 1 d . . . . .
C2 C 0.3642(5) 0.3106(5) 0.5598(4) 0.0237(12) Uani 1 1 d . . . . .
C3 C 0.4681(5) 0.3746(5) 0.5362(3) 0.0224(12) Uani 1 1 d . . . . .
H3 H 0.515976 0.429439 0.568399 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5019(4) 0.3594(4) 0.4674(3) 0.0195(11) Uani 1 1 d . . . . .
C5 C 0.4330(4) 0.2809(5) 0.4169(3) 0.0212(12) Uani 1 1 d . . . . .
C6 C 0.3280(5) 0.2190(5) 0.4404(4) 0.0292(14) Uani 1 1 d . . . . .
H6 H 0.278593 0.166636 0.407361 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2956(5) 0.2333(5) 0.5107(4) 0.0313(14) Uani 1 1 d . . . . .
H7 H 0.224756 0.189070 0.525735 0.038 Uiso 1 1 calc R U . . .
N1 N 0.6082(4) 0.4219(4) 0.4414(3) 0.0254(11) Uani 1 1 d . . . . .
H1A H 0.651568 0.441735 0.482427 0.030 Uiso 1 1 calc R U . . .
H1B H 0.615515 0.481210 0.419574 0.030 Uiso 1 1 calc R U . . .
O1 O 0.2422(3) 0.2664(3) 0.6628(2) 0.0293(10) Uani 1 1 d . . . . .
O2 O 0.3850(3) 0.4212(3) 0.6647(2) 0.0284(10) Uani 1 1 d . . . . .
O3 O 0.4712(3) 0.2666(3) 0.3517(2) 0.0225(9) Uani 1 1 d . . . . .
C1D C 0.2348(13) 0.2613(13) 0.250000 0.124(8) Uani 1 2 d S T P . .
H1D H 0.160513 0.219303 0.250000 0.149 Uiso 1 2 calc R U P . .
C2D C 0.3959(15) 0.4357(16) 0.250000 0.159(11) Uani 1 2 d S T P . .
H2DA H 0.423360 0.451470 0.301370 0.238 Uiso 0.5 1 d . U P A -1
H2DB H 0.416580 0.502690 0.225140 0.238 Uiso 0.5 1 d . U P B -1
H2DC H 0.429720 0.403460 0.223490 0.238 Uiso 0.5 1 d . U P C -1
C3D C 0.217(2) 0.4213(18) 0.250000 0.26(2) Uani 1 2 d S T P . .
H3DA H 0.191800 0.434300 0.198670 0.390 Uiso 0.5 1 d . U P D -1
H3DB H 0.238170 0.486110 0.277530 0.390 Uiso 0.5 1 d . U P E -1
H3DC H 0.138190 0.374400 0.273810 0.390 Uiso 0.5 1 d . U P F -1
N1D N 0.2794(10) 0.3696(10) 0.250000 0.097(5) Uani 1 2 d S T P . .
O1D O 0.2860(6) 0.2180(6) 0.250000 0.0455(17) Uani 1 2 d S T P . .
O1H O 0.5776(4) 0.2134(4) 0.250000 0.0157(12) Uani 1 2 d S T P . .
H1H H 0.593781 0.155033 0.249999 0.024 Uiso 1 2 calc R U 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
_geom_angle_publ_flag
Y1 Y1 Y2 63.802(15) 10_556 . ?
Y1 Y1 Y2 63.801(15) 10_556 2_655 ?
Y2 Y1 Y2 101.98(2) 2_655 . ?
N1 Y1 Y1 130.92(12) 11_656 10_556 ?
N1 Y1 Y1 130.92(12) 10_556 10_556 ?
N1 Y1 Y1 130.92(12) 12_666 10_556 ?
N1 Y1 Y2 158.62(12) 12_666 . ?
N1 Y1 Y2 77.26(12) 12_666 2_655 ?
N1 Y1 Y2 99.03(11) 11_656 2_655 ?
N1 Y1 Y2 158.62(12) 10_556 2_655 ?
N1 Y1 Y2 77.26(12) 11_656 . ?
N1 Y1 Y2 99.03(11) 10_556 . ?
N1 Y1 N1 81.74(18) 12_666 10_556 ?
N1 Y1 N1 81.74(18) 11_656 10_556 ?
N1 Y1 N1 81.74(18) 12_666 11_656 ?
N1 Y1 O3 137.65(15) 10_556 11_656 ?
N1 Y1 O3 64.32(14) 12_666 12_666 ?
N1 Y1 O3 64.32(14) 10_556 10_556 ?
N1 Y1 O3 64.32(14) 11_656 11_656 ?
N1 Y1 O3 69.50(14) 10_556 12_666 ?
N1 Y1 O3 137.65(15) 11_656 12_666 ?
N1 Y1 O3 69.50(14) 12_666 11_656 ?
N1 Y1 O3 137.65(15) 12_666 10_556 ?
N1 Y1 O3 69.50(14) 11_656 10_556 ?
O3 Y1 Y1 91.30(9) 12_666 10_556 ?
O3 Y1 Y1 91.30(9) 10_556 10_556 ?
O3 Y1 Y1 91.29(9) 11_656 10_556 ?
O3 Y1 Y2 34.97(9) 11_656 2_655 ?
O3 Y1 Y2 136.10(9) 12_666 . ?
O3 Y1 Y2 34.97(9) 10_556 . ?
O3 Y1 Y2 136.10(9) 10_556 2_655 ?
O3 Y1 Y2 97.40(9) 12_666 2_655 ?
O3 Y1 Y2 97.40(9) 11_656 . ?
O3 Y1 O3 119.950(11) 11_656 10_556 ?
O3 Y1 O3 119.951(15) 11_656 12_666 ?
O3 Y1 O3 119.947(9) 12_666 10_556 ?
O1H Y1 Y1 42.50(9) . 10_556 ?
O1H Y1 Y1 42.50(9) 2_655 10_556 ?
O1H Y1 Y1 42.50(9) 3_665 10_556 ?
O1H Y1 Y2 33.12(12) 2_655 2_655 ?
O1H Y1 Y2 102.21(10) 3_665 2_655 ?
O1H Y1 Y2 69.48(13) 3_665 . ?
O1H Y1 Y2 33.12(12) . . ?
O1H Y1 Y2 102.21(11) 2_655 . ?
O1H Y1 Y2 69.48(13) . 2_655 ?
O1H Y1 N1 131.82(17) . 10_556 ?
O1H Y1 N1 88.77(15) 2_655 12_666 ?
O1H Y1 N1 143.46(17) . 12_666 ?
O1H Y1 N1 131.82(17) 3_665 12_666 ?
O1H Y1 N1 143.46(17) 3_665 11_656 ?
O1H Y1 N1 88.77(15) . 11_656 ?
O1H Y1 N1 131.82(17) 2_655 11_656 ?
O1H Y1 N1 143.46(17) 2_655 10_556 ?
O1H Y1 N1 88.77(15) 3_665 10_556 ?
O1H Y1 O3 133.57(13) 3_665 11_656 ?
O1H Y1 O3 133.57(13) 2_655 10_556 ?
O1H Y1 O3 68.09(15) 3_665 12_666 ?
O1H Y1 O3 74.57(16) . 11_656 ?
O1H Y1 O3 74.57(16) 3_665 10_556 ?
O1H Y1 O3 68.09(15) . 10_556 ?
O1H Y1 O3 133.57(13) . 12_666 ?
O1H Y1 O3 68.09(15) 2_655 11_656 ?
O1H Y1 O3 74.57(16) 2_655 12_666 ?
O1H Y1 O1H 71.61(14) . 3_665 ?
O1H Y1 O1H 71.62(15) 2_655 . ?
O1H Y1 O1H 71.62(15) 2_655 3_665 ?
Y1 Y2 Y1 52.40(3) . 10_556 ?
C1 Y2 Y1 134.45(13) 8_556 . ?
C1 Y2 Y1 92.57(12) 8_556 10_556 ?
C1 Y2 Y1 134.45(13) 5_554 10_556 ?
C1 Y2 Y1 92.57(12) 5_554 . ?
C1 Y2 C1 95.8(2) 5_554 8_556 ?
O1 Y2 Y1 161.37(10) 8_556 . ?
O1 Y2 Y1 161.37(10) 5_554 10_556 ?
O1 Y2 Y1 112.82(10) 8_556 10_556 ?
O1 Y2 Y1 112.83(10) 5_554 . ?
O1 Y2 C1 27.10(16) 8_556 8_556 ?
O1 Y2 C1 27.10(16) 5_554 5_554 ?
O1 Y2 C1 92.91(16) 5_554 8_556 ?
O1 Y2 C1 92.91(16) 8_556 5_554 ?
O1 Y2 O1 78.7(2) 5_554 8_556 ?
O2 Y2 Y1 75.52(11) 8_556 10_556 ?
O2 Y2 Y1 107.69(10) 8_556 . ?
O2 Y2 Y1 107.69(10) 5_554 10_556 ?
O2 Y2 Y1 75.52(11) 5_554 . ?
O2 Y2 C1 27.45(16) 5_554 5_554 ?
O2 Y2 C1 27.45(16) 8_556 8_556 ?
O2 Y2 C1 92.52(17) 8_556 5_554 ?
O2 Y2 C1 92.52(17) 5_554 8_556 ?
O2 Y2 O1 102.22(15) 5_554 8_556 ?
O2 Y2 O1 54.28(14) 5_554 5_554 ?
O2 Y2 O1 54.28(14) 8_556 8_556 ?
O2 Y2 O1 102.22(15) 8_556 5_554 ?
O2 Y2 O2 77.7(2) 5_554 8_556 ?
O3 Y2 Y1 83.45(10) . . ?
O3 Y2 Y1 38.15(9) 10_556 . ?
O3 Y2 Y1 38.14(9) . 10_556 ?
O3 Y2 Y1 83.45(10) 10_556 10_556 ?
O3 Y2 C1 81.90(16) 10_556 5_554 ?
O3 Y2 C1 171.64(16) 10_556 8_556 ?
O3 Y2 C1 171.64(16) . 5_554 ?
O3 Y2 C1 81.90(16) . 8_556 ?
O3 Y2 O1 88.69(15) 10_556 5_554 ?
O3 Y2 O1 88.69(15) . 8_556 ?
O3 Y2 O1 160.48(14) . 5_554 ?
O3 Y2 O1 160.48(14) 10_556 8_556 ?
O3 Y2 O2 81.76(14) 10_556 5_554 ?
O3 Y2 O2 144.30(14) . 5_554 ?
O3 Y2 O2 81.75(14) . 8_556 ?
O3 Y2 O2 144.30(14) 10_556 8_556 ?
O3 Y2 O3 99.2(2) 10_556 . ?
O1D Y2 Y1 112.69(17) . . ?
O1D Y2 Y1 112.69(17) . 10_556 ?
O1D Y2 C1 107.24(17) . 8_556 ?
O1D Y2 C1 107.24(17) . 5_554 ?
O1D Y2 O1 82.54(18) . 8_556 ?
O1D Y2 O1 82.54(18) . 5_554 ?
O1D Y2 O2 133.60(14) . 5_554 ?
O1D Y2 O2 133.60(14) . 8_556 ?
O1D Y2 O3 81.10(16) . 10_556 ?
O1D Y2 O3 81.10(16) . . ?
O1D Y2 O1H 136.8(2) . . ?
O1H Y2 Y1 33.28(8) . 10_556 ?
O1H Y2 Y1 33.28(8) . . ?
O1H Y2 C1 101.30(15) . 8_556 ?
O1H Y2 C1 101.30(15) . 5_554 ?
O1H Y2 O1 128.10(13) . 5_554 ?
O1H Y2 O1 128.10(13) . 8_556 ?
O1H Y2 O2 75.25(14) . 8_556 ?
O1H Y2 O2 75.25(14) . 5_554 ?
O1H Y2 O3 71.42(12) . . ?
O1H Y2 O3 71.42(12) . 10_556 ?
C2 C1 Y2 167.2(4) . 9_556 ?
O1 C1 Y2 61.1(3) . 9_556 ?
O1 C1 C2 121.5(5) . . ?
O1 C1 O2 120.1(5) . . ?
O2 C1 Y2 59.9(3) . 9_556 ?
O2 C1 C2 118.4(5) . . ?
C3 C2 C1 119.9(5) . . ?
C7 C2 C1 121.9(6) . . ?
C7 C2 C3 118.1(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 121.4(5) . . ?
C3 C4 N1 123.0(5) . . ?
C5 C4 N1 115.6(5) . . ?
C4 C5 C6 116.9(5) . . ?
O3 C5 C4 118.9(5) . . ?
O3 C5 C6 124.2(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
Y1 N1 H1A 108.5 10_556 . ?
Y1 N1 H1B 108.5 10_556 . ?
C4 N1 Y1 115.0(4) . 10_556 ?
C4 N1 H1A 108.5 . . ?
C4 N1 H1B 108.5 . . ?
H1A N1 H1B 107.5 . . ?
C1 O1 Y2 91.8(3) . 9_556 ?
C1 O2 Y2 92.7(3) . 9_556 ?
Y2 O3 Y1 106.88(14) . 10_556 ?
C5 O3 Y1 116.3(3) . 10_556 ?
C5 O3 Y2 133.6(4) . . ?
N1D C1D H1D 118.5 . . ?
O1D C1D H1D 118.5 . . ?
O1D C1D N1D 123.0(15) . . ?
H2DA C2D H2DB 107.1 . . ?
H2DA C2D H2DC 108.3 . . ?
H2DB C2D H2DC 107.7 . . ?
N1D C2D H2DA 111.2 . . ?
N1D C2D H2DB 109.5 . . ?
N1D C2D H2DC 112.8 . . ?
H3DA C3D H3DB 102.8 . . ?
H3DA C3D H3DC 94.8 . . ?
H3DB C3D H3DC 98.3 . . ?
N1D C3D H3DA 118.6 . . ?
N1D C3D H3DB 122.6 . . ?
N1D C3D H3DC 114.7 . . ?
C1D N1D C2D 118.7(13) . . ?
C1D N1D C3D 122.8(15) . . ?
C3D N1D C2D 118.6(15) . . ?
C1D O1D Y2 175.3(10) . . ?
Y1 O1H Y1 95.00(18) . 10_556 ?
Y1 O1H H1H 111.2 10_556 . ?
Y1 O1H H1H 111.2 . . ?
Y2 O1H Y1 113.60(16) . . ?
Y2 O1H Y1 113.60(16) . 10_556 ?
Y2 O1H H1H 111.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.469(2) 10_556 ?
Y1 Y2 3.9293(10) . ?
Y1 Y2 3.9293(10) 2_655 ?
Y1 N1 2.500(5) 12_666 ?
Y1 N1 2.500(5) 11_656 ?
Y1 N1 2.500(5) 10_556 ?
Y1 O3 2.536(4) 12_666 ?
Y1 O3 2.536(4) 10_556 ?
Y1 O3 2.536(4) 11_656 ?
Y1 O1H 2.353(4) 2_655 ?
Y1 O1H 2.353(4) 3_665 ?
Y1 O1H 2.353(4) . ?
Y2 C1 2.766(6) 8_556 ?
Y2 C1 2.766(6) 5_554 ?
Y2 O1 2.423(4) 5_554 ?
Y2 O1 2.423(4) 8_556 ?
Y2 O2 2.394(4) 8_556 ?
Y2 O2 2.394(4) 5_554 ?
Y2 O3 2.354(4) . ?
Y2 O3 2.354(4) 10_556 ?
Y2 O1D 2.315(6) . ?
Y2 O1H 2.343(5) . ?
C1 C2 1.491(9) . ?
C1 O1 1.260(7) . ?
C1 O2 1.276(7) . ?
C2 C3 1.401(8) . ?
C2 C7 1.384(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(8) . ?
C4 C5 1.409(8) . ?
C4 N1 1.438(7) . ?
C5 C6 1.410(8) . ?
C5 O3 1.340(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(9) . ?
C7 H7 0.9500 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C1D H1D 0.9500 . ?
C1D N1D 1.389(19) . ?
C1D O1D 1.206(14) . ?
C2D H2DA 0.9707 . ?
C2D H2DB 0.9784 . ?
C2D H2DC 0.9634 . ?
C2D N1D 1.49(2) . ?
C3D H3DA 1.0323 . ?
C3D H3DB 0.9728 . ?
C3D H3DC 1.0973 . ?
C3D N1D 1.46(2) . ?
O1H H1H 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A N1 0.91 2.92 3.272(8) 104.7 3_665 yes
N1 H1B O2 0.91 2.07 2.936(7) 158.5 7_666 yes
