#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/03/2220357.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220357
loop_
_publ_author_name
'Zhang, Chao-Yan'
'Gao, Qian'
'Cui, Yue'
'Xie, Ya-Bo'
_publ_section_title
;
 Tetraaquahexakis(μ₂-quinoline-4-carboxylato)diyttrium(III)
 dihydrate
;
_journal_coeditor_code           SU2081
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1631
_journal_page_last               m1632
_journal_paper_doi               10.1107/S1600536808039421
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Y2 (C10 H6 N O2)6 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C60 H44 N6 O16 Y2, 2(H2 O1)'
_chemical_formula_sum            'C60 H48 N6 O18 Y2'
_chemical_formula_weight         1318.86
_chemical_name_systematic
;
Tetraaquahexakis(μ₂-quinoline-4-carboxylato)diyttrium(III) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.623(2)
_cell_length_b                   16.361(3)
_cell_length_c                   15.312(3)
_cell_measurement_reflns_used    6629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     2798.6(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9525
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.6054
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                3615
_reflns_number_total             4898
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2081.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2798.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220357
_cod_database_fobs_code          2220357
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Y Y1 0.33612(2) 0.971690(10) 1.01215(2) 0.02770(10) Uani . . 1.000
O O1 0.3073(2) 0.93621(12) 1.15662(15) 0.0601(9) Uani . . 1.000
O O1W 0.1551(2) 0.91430(16) 0.92842(18) 0.0555(9) Uani . . 1.000
O O2 0.32722(19) 0.83332(12) 1.07294(14) 0.0534(8) Uani . . 1.000
O O2W 0.1754(2) 1.05108(15) 1.0333(2) 0.0506(9) Uani . . 1.000
O O3 0.58136(16) 0.91289(11) 0.90536(13) 0.0421(7) Uani . . 1.000
O O4 0.39176(15) 0.88949(10) 0.90683(13) 0.0382(6) Uani . . 1.000
O O5 0.27258(18) 1.06412(15) 0.88454(17) 0.0733(10) Uani . . 1.000
O O6 0.46548(16) 1.05938(11) 0.92006(13) 0.0427(7) Uani . . 1.000
N N1 0.3198(2) 0.68024(15) 1.35199(18) 0.0506(10) Uani . . 1.000
N N2 0.4858(2) 0.66536(15) 0.71325(17) 0.0456(9) Uani . . 1.000
N N3 0.3578(2) 1.28030(15) 0.68068(18) 0.0477(9) Uani . . 1.000
C C1 0.3158(2) 0.86114(17) 1.1454(2) 0.0372(10) Uani . . 1.000
C C2 0.3135(2) 0.80178(16) 1.22069(19) 0.0373(10) Uani . . 1.000
C C3 0.3322(3) 0.72121(17) 1.2052(2) 0.0470(11) Uani . . 1.000
C C4 0.3354(3) 0.66315(19) 1.2734(2) 0.0549(13) Uani . . 1.000
C C5 0.2994(2) 0.75971(18) 1.3694(2) 0.0426(10) Uani . . 1.000
C C6 0.2815(3) 0.7777(2) 1.4548(2) 0.0567(12) Uani . . 1.000
C C7 0.2608(3) 0.8547(2) 1.4768(2) 0.0644(14) Uani . . 1.000
C C8 0.2557(3) 0.9187(2) 1.4147(2) 0.0566(12) Uani . . 1.000
C C9 0.2729(3) 0.90404(18) 1.3318(2) 0.0466(11) Uani . . 1.000
C C10 0.2956(2) 0.82397(17) 1.30585(19) 0.0371(9) Uani . . 1.000
C C11 0.4845(2) 0.87364(15) 0.88500(18) 0.0336(9) Uani . . 1.000
C C12 0.4823(2) 0.79992(15) 0.82552(19) 0.0338(9) Uani . . 1.000
C C13 0.5075(2) 0.80853(17) 0.7444(2) 0.0420(10) Uani . . 1.000
C C14 0.5075(3) 0.73995(18) 0.6898(2) 0.0471(11) Uani . . 1.000
C C15 0.4610(2) 0.65485(16) 0.7944(2) 0.0390(10) Uani . . 1.000
C C16 0.4388(3) 0.57510(18) 0.8204(2) 0.0537(13) Uani . . 1.000
C C17 0.4165(3) 0.56137(19) 0.9005(3) 0.0602(13) Uani . . 1.000
C C18 0.4145(3) 0.62605(18) 0.9599(2) 0.0553(11) Uani . . 1.000
C C19 0.4325(2) 0.70432(17) 0.9368(2) 0.0443(11) Uani . . 1.000
C C20 0.4567(2) 0.72081(16) 0.85339(19) 0.0356(9) Uani . . 1.000
C C21 0.3686(3) 1.08793(16) 0.87468(19) 0.0373(10) Uani . . 1.000
C C22 0.3669(2) 1.15372(16) 0.80556(19) 0.0343(9) Uani . . 1.000
C C23 0.3456(3) 1.23251(17) 0.8256(2) 0.0470(11) Uani . . 1.000
C C24 0.3423(3) 1.29366(18) 0.7608(2) 0.0528(11) Uani . . 1.000
C C25 0.3782(2) 1.20227(18) 0.6586(2) 0.0402(10) Uani . . 1.000
C C26 0.3917(3) 1.1866(2) 0.5712(2) 0.0581(14) Uani . . 1.000
C C27 0.4122(3) 1.1097(2) 0.5471(2) 0.0669(14) Uani . . 1.000
C C28 0.4202(3) 1.0448(2) 0.6076(2) 0.0633(12) Uani . . 1.000
C C29 0.4065(3) 1.05687(18) 0.6915(2) 0.0490(11) Uani . . 1.000
C C30 0.3841(2) 1.13619(16) 0.71960(19) 0.0371(9) Uani . . 1.000
O O3W 0.0170(2) 0.96786(16) 0.11733(18) 0.0562(9) Uani . . 1.000
H H1WA 0.102(3) 0.942(2) 0.911(3) 0.078(15) Uiso . . 1.000
H H2WA 0.122(3) 1.057(2) 0.990(2) 0.061(13) Uiso . . 1.000
H H3A 0.34270 0.70490 1.14970 0.0560 Uiso calc R 1.000
H H1WB 0.153(3) 0.874(2) 0.901(3) 0.082(14) Uiso . . 1.000
H H4A 0.34970 0.60890 1.26140 0.0660 Uiso calc R 1.000
H H2WB 0.187(3) 1.092(2) 1.060(3) 0.088(16) Uiso . . 1.000
H H6A 0.28410 0.73580 1.49630 0.0680 Uiso calc R 1.000
H H7A 0.24980 0.86570 1.53350 0.0770 Uiso calc R 1.000
H H8A 0.24040 0.97160 1.43040 0.0680 Uiso calc R 1.000
H H9A 0.26970 0.94720 1.29170 0.0560 Uiso calc R 1.000
H H13A 0.52480 0.85990 0.72520 0.0500 Uiso calc R 1.000
H H14A 0.52380 0.74740 0.63420 0.0560 Uiso calc R 1.000
H H16A 0.43960 0.53150 0.78150 0.0640 Uiso calc R 1.000
H H17A 0.40220 0.50840 0.91680 0.0720 Uiso calc R 1.000
H H18A 0.40080 0.61540 1.01580 0.0660 Uiso calc R 1.000
H H19A 0.42880 0.74690 0.97620 0.0530 Uiso calc R 1.000
H H23A 0.33340 1.24550 0.88150 0.0560 Uiso calc R 1.000
H H24A 0.32830 1.34710 0.77580 0.0630 Uiso calc R 1.000
H H26A 0.38650 1.22940 0.53030 0.0700 Uiso calc R 1.000
H H27A 0.42100 1.09990 0.48940 0.0800 Uiso calc R 1.000
H H28A 0.43530 0.99240 0.59000 0.0760 Uiso calc R 1.000
H H29A 0.41170 1.01290 0.73090 0.0590 Uiso calc R 1.000
H H3WA 0.013(4) 0.923(2) 0.147(3) 0.117(17) Uiso . . 1.000
H H3WB 0.072(3) 0.974(2) 0.112(2) 0.055(13) Uiso . . 1.000
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Y1 O1W . . 94.29(9) yes
O1 Y1 O2 . . 52.93(7) yes
O1 Y1 O2W . . 71.97(9) yes
O1 Y1 O4 . . 129.52(7) yes
O1 Y1 O5 . . 143.80(8) yes
O1 Y1 O6 . . 147.07(7) yes
O1 Y1 C1 . . 26.54(8) no
O1 Y1 O3 . 3_677 80.64(7) yes
O1 Y1 O6 . 3_677 84.75(8) yes
O1W Y1 O2 . . 73.28(9) yes
O1W Y1 O2W . . 70.79(9) yes
O1W Y1 O4 . . 76.57(8) yes
O1W Y1 O5 . . 77.31(9) yes
O1W Y1 O6 . . 117.89(8) yes
O1W Y1 C1 . . 83.99(9) no
O1W Y1 O3 . 3_677 142.91(8) yes
O1W Y1 O6 . 3_677 142.58(8) yes
O2 Y1 O2W . . 109.60(9) yes
O2 Y1 O4 . . 77.23(7) yes
O2 Y1 O5 . . 147.69(8) yes
O2 Y1 O6 . . 139.84(7) yes
O2 Y1 C1 . . 26.42(8) no
O2 Y1 O3 . 3_677 126.54(7) yes
O2 Y1 O6 . 3_677 76.61(8) yes
O2W Y1 O4 . . 142.44(9) yes
O2W Y1 O5 . . 72.03(9) yes
O2W Y1 O6 . . 110.45(8) yes
O2W Y1 C1 . . 91.51(9) no
O2W Y1 O3 . 3_677 72.74(8) yes
O2W Y1 O6 . 3_677 141.84(9) yes
O4 Y1 O5 . . 83.27(8) yes
O4 Y1 O6 . . 69.39(7) yes
O4 Y1 C1 . . 103.21(8) no
O3 Y1 O4 3_677 . 133.97(7) yes
O4 Y1 O6 . 3_677 75.52(7) yes
O5 Y1 O6 . . 49.03(7) yes
O5 Y1 C1 . . 158.26(8) no
O3 Y1 O5 3_677 . 85.37(8) yes
O5 Y1 O6 . 3_677 123.02(8) yes
O6 Y1 C1 . . 152.67(7) no
O3 Y1 O6 3_677 . 69.59(7) yes
O6 Y1 O6 . 3_677 74.00(7) yes
O3 Y1 C1 3_677 . 103.59(8) no
O6 Y1 C1 3_677 . 78.69(8) no
O3 Y1 O6 3_677 3_677 73.97(7) yes
Y1 O1 C1 . . 94.29(18) no
Y1 O2 C1 . . 91.54(17) no
Y1 O3 C11 3_677 . 139.05(17) no
Y1 O4 C11 . . 137.44(17) no
Y1 O5 C21 . . 102.25(19) no
Y1 O6 C21 . . 86.73(18) no
Y1 O6 Y1 . 3_677 106.01(8) no
Y1 O6 C21 3_677 . 167.1(2) no
H1WA O1W H1WB . . 115(4) no
Y1 O1W H1WB . . 122(3) no
Y1 O1W H1WA . . 119(3) no
H2WA O2W H2WB . . 109(4) no
Y1 O2W H2WA . . 115(2) no
Y1 O2W H2WB . . 121(3) no
H3WA O3W H3WB . . 112(4) no
C4 N1 C5 . . 117.7(3) no
C14 N2 C15 . . 118.1(3) no
C24 N3 C25 . . 118.0(3) no
Y1 C1 C2 . . 176.23(18) no
Y1 C1 O2 . . 62.04(15) no
O1 C1 O2 . . 121.1(3) no
O2 C1 C2 . . 118.4(2) no
O1 C1 C2 . . 120.5(3) no
Y1 C1 O1 . . 59.18(16) no
C1 C2 C10 . . 124.9(2) no
C3 C2 C10 . . 118.4(3) no
C1 C2 C3 . . 116.7(3) no
C2 C3 C4 . . 119.7(3) no
N1 C4 C3 . . 124.2(3) no
N1 C5 C10 . . 123.0(3) no
N1 C5 C6 . . 117.3(3) no
C6 C5 C10 . . 119.6(3) no
C5 C6 C7 . . 120.7(3) no
C6 C7 C8 . . 120.4(3) no
C7 C8 C9 . . 120.7(3) no
C8 C9 C10 . . 120.8(3) no
C2 C10 C5 . . 116.9(2) no
C2 C10 C9 . . 125.4(3) no
C5 C10 C9 . . 117.7(3) no
O3 C11 C12 . . 115.0(2) no
O4 C11 C12 . . 117.3(2) no
O3 C11 O4 . . 127.7(2) no
C11 C12 C20 . . 121.2(2) no
C11 C12 C13 . . 119.8(2) no
C13 C12 C20 . . 119.0(2) no
C12 C13 C14 . . 119.9(3) no
N2 C14 C13 . . 123.3(3) no
C16 C15 C20 . . 118.9(3) no
N2 C15 C20 . . 122.6(2) no
N2 C15 C16 . . 118.4(3) no
C15 C16 C17 . . 120.7(3) no
C16 C17 C18 . . 120.7(3) no
C17 C18 C19 . . 120.8(3) no
C18 C19 C20 . . 120.0(3) no
C12 C20 C19 . . 123.9(3) no
C15 C20 C19 . . 118.9(2) no
C12 C20 C15 . . 117.1(2) no
O6 C21 C22 . . 119.8(3) no
O5 C21 C22 . . 118.5(3) no
O5 C21 O6 . . 121.8(3) no
C21 C22 C30 . . 122.1(2) no
C23 C22 C30 . . 118.8(3) no
C21 C22 C23 . . 119.1(3) no
C22 C23 C24 . . 119.1(3) no
N3 C24 C23 . . 124.1(3) no
C26 C25 C30 . . 119.2(3) no
N3 C25 C26 . . 118.6(3) no
N3 C25 C30 . . 122.2(3) no
C25 C26 C27 . . 120.1(3) no
C26 C27 C28 . . 120.8(3) no
C27 C28 C29 . . 121.1(3) no
C28 C29 C30 . . 120.2(3) no
C25 C30 C29 . . 118.6(3) no
C22 C30 C29 . . 123.7(3) no
C22 C30 C25 . . 117.7(2) no
C2 C3 H3A . . 120.00 no
C4 C3 H3A . . 120.00 no
C3 C4 H4A . . 118.00 no
N1 C4 H4A . . 118.00 no
C5 C6 H6A . . 120.00 no
C7 C6 H6A . . 120.00 no
C8 C7 H7A . . 120.00 no
C6 C7 H7A . . 120.00 no
C9 C8 H8A . . 120.00 no
C7 C8 H8A . . 120.00 no
C8 C9 H9A . . 120.00 no
C10 C9 H9A . . 120.00 no
C12 C13 H13A . . 120.00 no
C14 C13 H13A . . 120.00 no
C13 C14 H14A . . 118.00 no
N2 C14 H14A . . 118.00 no
C15 C16 H16A . . 120.00 no
C17 C16 H16A . . 120.00 no
C18 C17 H17A . . 120.00 no
C16 C17 H17A . . 120.00 no
C17 C18 H18A . . 120.00 no
C19 C18 H18A . . 120.00 no
C20 C19 H19A . . 120.00 no
C18 C19 H19A . . 120.00 no
C22 C23 H23A . . 120.00 no
C24 C23 H23A . . 120.00 no
C23 C24 H24A . . 118.00 no
N3 C24 H24A . . 118.00 no
C25 C26 H26A . . 120.00 no
C27 C26 H26A . . 120.00 no
C28 C27 H27A . . 120.00 no
C26 C27 H27A . . 120.00 no
C27 C28 H28A . . 120.00 no
C29 C28 H28A . . 119.00 no
C28 C29 H29A . . 120.00 no
C30 C29 H29A . . 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 Y1 3_677 4.0363(9) yes
Y1 O1 . 2.398(2) yes
Y1 O1W . 2.337(3) yes
Y1 O2 . 2.461(2) yes
Y1 O2W . 2.370(3) yes
Y1 O4 . 2.3245(19) yes
Y1 O5 . 2.419(3) yes
Y1 O6 . 2.735(2) yes
Y1 O3 3_677 2.3264(19) yes
Y1 O6 3_677 2.309(2) yes
O1 C1 . 1.248(3) no
O2 C1 . 1.240(4) no
O3 C11 . 1.258(3) no
O4 C11 . 1.241(3) no
O5 C21 . 1.230(4) no
O6 C21 . 1.240(4) no
O1W H1WB . 0.78(4) no
O1W H1WA . 0.75(4) no
O2W H2WB . 0.78(4) no
O2W H2WA . 0.78(3) no
O3W H3WB . 0.67(4) no
O3W H3WA . 0.87(4) no
N1 C5 . 1.361(4) no
N1 C4 . 1.296(4) no
N2 C14 . 1.316(4) no
N2 C15 . 1.362(4) no
N3 C24 . 1.307(4) no
N3 C25 . 1.358(4) no
C1 C2 . 1.513(4) no
C2 C3 . 1.367(4) no
C2 C10 . 1.423(4) no
C3 C4 . 1.405(4) no
C5 C10 . 1.425(4) no
C5 C6 . 1.411(4) no
C6 C7 . 1.343(5) no
C7 C8 . 1.405(4) no
C8 C9 . 1.360(4) no
C9 C10 . 1.415(4) no
C11 C12 . 1.507(4) no
C12 C20 . 1.420(4) no
C12 C13 . 1.360(4) no
C13 C14 . 1.399(4) no
C15 C20 . 1.417(4) no
C15 C16 . 1.409(4) no
C16 C17 . 1.341(5) no
C17 C18 . 1.400(5) no
C18 C19 . 1.360(4) no
C19 C20 . 1.408(4) no
C21 C22 . 1.506(4) no
C22 C30 . 1.414(4) no
C22 C23 . 1.364(4) no
C23 C24 . 1.402(4) no
C25 C30 . 1.418(4) no
C25 C26 . 1.413(4) no
C26 C27 . 1.351(5) no
C27 C28 . 1.395(4) no
C28 C29 . 1.352(4) no
C29 C30 . 1.414(4) no
C3 H3A . 0.9300 no
C4 H4A . 0.9300 no
C6 H6A . 0.9300 no
C7 H7A . 0.9300 no
C8 H8A . 0.9300 no
C9 H9A . 0.9300 no
C13 H13A . 0.9300 no
C14 H14A . 0.9300 no
C16 H16A . 0.9300 no
C17 H17A . 0.9300 no
C18 H18A . 0.9300 no
C19 H19A . 0.9300 no
C23 H23A . 0.9300 no
C24 H24A . 0.9300 no
C26 H26A . 0.9300 no
C27 H27A . 0.9300 no
C28 H28A . 0.9300 no
C29 H29A . 0.9300 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WA O3W 3_576 0.75(4) 1.99(4) 2.727(4) 168(3) yes
O2W H2WA O3W 3_576 0.78(3) 2.00(3) 2.751(4) 161(3) yes
O3W H3WA N2 4_464 0.87(4) 1.84(4) 2.708(4) 172(4) yes
O1W H1WB N3 2_546 0.78(4) 1.96(4) 2.735(4) 173(4) yes
O2W H2WB N1 2_557 0.78(4) 1.99(4) 2.739(4) 161(4) yes
O3W H3WB O2W 1_554 0.67(4) 2.30(3) 2.865(4) 143(3) yes
C3 H3A O2 . 0.93 2.39 2.721(4) 101 ?
C9 H9A O1 . 0.93 2.24 2.868(4) 125 ?
C19 H19A O2 . 0.93 2.56 3.421(4) 154 ?
C19 H19A O4 . 0.93 2.55 3.081(3) 117 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1W Y1 O1 C1 . . . 67.34(18) no
O2 Y1 O1 C1 . . . 2.06(16) no
O2W Y1 O1 C1 . . . 135.54(19) no
O4 Y1 O1 C1 . . . -8.8(2) no
O5 Y1 O1 C1 . . . 141.65(17) no
O6 Y1 O1 C1 . . . -124.49(17) no
O3 Y1 O1 C1 3_677 . . -149.69(18) no
O6 Y1 O1 C1 3_677 . . -75.11(17) no
O1 Y1 O2 C1 . . . -2.07(16) no
O1W Y1 O2 C1 . . . -111.02(18) no
O2W Y1 O2 C1 . . . -49.16(18) no
O4 Y1 O2 C1 . . . 169.38(18) no
O5 Y1 O2 C1 . . . -136.32(17) no
O6 Y1 O2 C1 . . . 135.30(16) no
O3 Y1 O2 C1 3_677 . . 33.5(2) no
O6 Y1 O2 C1 3_677 . . 91.48(17) no
O6 Y1 O3 C11 . 3_677 . -36.8(3) no
O1 Y1 O3 C11 3_677 3_677 . -124.0(3) no
O1W Y1 O3 C11 3_677 3_677 . 151.3(2) no
O2 Y1 O3 C11 3_677 3_677 . -95.9(3) no
O2W Y1 O3 C11 3_677 3_677 . 162.1(3) no
O4 Y1 O3 C11 3_677 3_677 . 13.5(3) no
O5 Y1 O3 C11 3_677 3_677 . 89.5(3) no
O6 Y1 O3 C11 3_677 3_677 . 41.7(3) no
C1 Y1 O3 C11 3_677 3_677 . -110.5(3) no
O1 Y1 O4 C11 . . . -99.1(3) no
O1W Y1 O4 C11 . . . 176.5(3) no
O2 Y1 O4 C11 . . . -107.9(3) no
O2W Y1 O4 C11 . . . 146.5(2) no
O5 Y1 O4 C11 . . . 98.0(2) no
O6 Y1 O4 C11 . . . 49.4(2) no
C1 Y1 O4 C11 . . . -103.1(2) no
O3 Y1 O4 C11 3_677 . . 21.1(3) no
O6 Y1 O4 C11 3_677 . . -28.7(2) no
O1 Y1 O5 C21 . . . 131.34(19) no
O1W Y1 O5 C21 . . . -148.9(2) no
O2 Y1 O5 C21 . . . -124.1(2) no
O2W Y1 O5 C21 . . . 137.5(2) no
O4 Y1 O5 C21 . . . -71.21(19) no
O6 Y1 O5 C21 . . . -2.74(16) no
C1 Y1 O5 C21 . . . 179.8(2) no
O3 Y1 O5 C21 3_677 . . 64.11(19) no
O6 Y1 O5 C21 3_677 . . -3.4(2) no
O1 Y1 O6 C21 . . . -126.05(18) no
O1W Y1 O6 C21 . . . 40.58(18) no
O2 Y1 O6 C21 . . . 137.62(16) no
O2W Y1 O6 C21 . . . -37.89(18) no
O4 Y1 O6 C21 . . . 101.90(16) no
O5 Y1 O6 C21 . . . 2.66(16) no
C1 Y1 O6 C21 . . . -179.40(18) no
O3 Y1 O6 C21 3_677 . . -99.42(16) no
O6 Y1 O6 C21 3_677 . . -177.89(17) no
O1 Y1 O6 Y1 . . 3_677 51.84(15) no
O1W Y1 O6 Y1 . . 3_677 -141.53(9) no
O2 Y1 O6 Y1 . . 3_677 -44.49(13) no
O2W Y1 O6 Y1 . . 3_677 140.00(9) no
O4 Y1 O6 Y1 . . 3_677 -80.21(8) no
O5 Y1 O6 Y1 . . 3_677 -179.45(12) no
C1 Y1 O6 Y1 . . 3_677 -1.51(19) no
O3 Y1 O6 Y1 3_677 . 3_677 78.47(8) no
O6 Y1 O6 Y1 3_677 . 3_677 0.02(9) no
O3 Y1 O6 Y1 . 3_677 . 72.83(8) no
O1 Y1 O6 Y1 3_677 3_677 . 154.58(8) no
O1W Y1 O6 Y1 3_677 3_677 . -115.21(13) no
O2 Y1 O6 Y1 3_677 3_677 . -152.32(9) no
O2W Y1 O6 Y1 3_677 3_677 . 102.90(13) no
O4 Y1 O6 Y1 3_677 3_677 . -72.29(7) no
O5 Y1 O6 Y1 3_677 3_677 . -0.49(11) no
O6 Y1 O6 Y1 3_677 3_677 . 0.00(6) no
C1 Y1 O6 Y1 3_677 3_677 . -179.30(9) no
O1W Y1 C1 O1 . . . -112.28(18) no
O2 Y1 C1 O1 . . . -176.3(3) no
O2W Y1 C1 O1 . . . -41.78(18) no
O4 Y1 C1 O1 . . . 173.06(17) no
O5 Y1 C1 O1 . . . -81.7(3) no
O6 Y1 C1 O1 . . . 102.5(2) no
O3 Y1 C1 O1 3_677 . . 30.82(18) no
O6 Y1 C1 O1 3_677 . . 101.06(18) no
O1 Y1 C1 O2 . . . 176.3(3) no
O1W Y1 C1 O2 . . . 64.02(17) no
O2W Y1 C1 O2 . . . 134.52(17) no
O4 Y1 C1 O2 . . . -10.64(18) no
O5 Y1 C1 O2 . . . 94.7(3) no
O6 Y1 C1 O2 . . . -81.2(2) no
O3 Y1 C1 O2 3_677 . . -152.88(16) no
O6 Y1 C1 O2 3_677 . . -82.64(17) no
Y1 O1 C1 O2 . . . -3.8(3) no
Y1 O1 C1 C2 . . . 175.6(2) no
Y1 O2 C1 O1 . . . 3.7(3) no
Y1 O2 C1 C2 . . . -175.7(2) no
Y1 O3 C11 O4 3_677 . . 0.8(5) no
Y1 O3 C11 C12 3_677 . . 179.45(18) no
Y1 O4 C11 O3 . . . -15.6(4) no
Y1 O4 C11 C12 . . . 165.79(17) no
Y1 O5 C21 O6 . . . 5.4(3) no
Y1 O5 C21 C22 . . . -174.5(2) no
Y1 O6 C21 O5 . . . -4.6(3) no
Y1 O6 C21 C22 . . . 175.2(2) no
C5 N1 C4 C3 . . . -0.2(5) no
C4 N1 C5 C10 . . . -0.6(4) no
C4 N1 C5 C6 . . . 179.5(3) no
C14 N2 C15 C20 . . . 0.6(4) no
C15 N2 C14 C13 . . . 0.7(5) no
C14 N2 C15 C16 . . . -179.4(3) no
C24 N3 C25 C30 . . . -0.6(4) no
C25 N3 C24 C23 . . . 0.1(5) no
C24 N3 C25 C26 . . . 178.2(3) no
O2 C1 C2 C3 . . . 4.2(4) no
O1 C1 C2 C10 . . . 3.5(4) no
O2 C1 C2 C10 . . . -177.0(3) no
O1 C1 C2 C3 . . . -175.3(3) no
C10 C2 C3 C4 . . . -1.1(4) no
C1 C2 C10 C9 . . . 2.5(4) no
C3 C2 C10 C9 . . . -178.7(3) no
C1 C2 C3 C4 . . . 177.8(3) no
C3 C2 C10 C5 . . . 0.4(4) no
C1 C2 C10 C5 . . . -178.4(2) no
C2 C3 C4 N1 . . . 1.1(5) no
N1 C5 C10 C2 . . . 0.5(4) no
C10 C5 C6 C7 . . . 0.1(5) no
C6 C5 C10 C9 . . . -0.4(4) no
N1 C5 C10 C9 . . . 179.6(3) no
C6 C5 C10 C2 . . . -179.6(3) no
N1 C5 C6 C7 . . . -180.0(3) no
C5 C6 C7 C8 . . . 0.5(5) no
C6 C7 C8 C9 . . . -0.7(5) no
C7 C8 C9 C10 . . . 0.4(5) no
C8 C9 C10 C2 . . . 179.3(3) no
C8 C9 C10 C5 . . . 0.2(5) no
O3 C11 C12 C20 . . . 122.7(3) no
O3 C11 C12 C13 . . . -56.0(3) no
O4 C11 C12 C13 . . . 122.9(3) no
O4 C11 C12 C20 . . . -58.4(3) no
C13 C12 C20 C15 . . . 1.0(4) no
C11 C12 C13 C14 . . . 178.9(3) no
C20 C12 C13 C14 . . . 0.2(4) no
C11 C12 C20 C15 . . . -177.7(2) no
C11 C12 C20 C19 . . . -0.4(4) no
C13 C12 C20 C19 . . . 178.3(3) no
C12 C13 C14 N2 . . . -1.1(5) no
N2 C15 C20 C12 . . . -1.4(4) no
C16 C15 C20 C12 . . . 178.6(3) no
N2 C15 C20 C19 . . . -178.9(2) no
C20 C15 C16 C17 . . . -1.4(5) no
N2 C15 C16 C17 . . . 178.6(3) no
C16 C15 C20 C19 . . . 1.1(4) no
C15 C16 C17 C18 . . . 0.2(5) no
C16 C17 C18 C19 . . . 1.5(6) no
C17 C18 C19 C20 . . . -1.7(5) no
C18 C19 C20 C12 . . . -176.9(3) no
C18 C19 C20 C15 . . . 0.4(4) no
O5 C21 C22 C23 . . . 75.9(4) no
O5 C21 C22 C30 . . . -102.7(3) no
O6 C21 C22 C23 . . . -103.9(3) no
O6 C21 C22 C30 . . . 77.5(3) no
C21 C22 C30 C29 . . . -1.3(4) no
C23 C22 C30 C25 . . . 0.0(4) no
C23 C22 C30 C29 . . . -179.9(3) no
C21 C22 C30 C25 . . . 178.6(3) no
C21 C22 C23 C24 . . . -179.1(3) no
C30 C22 C23 C24 . . . -0.5(4) no
C22 C23 C24 N3 . . . 0.4(5) no
N3 C25 C26 C27 . . . 179.9(3) no
C30 C25 C26 C27 . . . -1.2(5) no
N3 C25 C30 C22 . . . 0.5(4) no
N3 C25 C30 C29 . . . -179.6(3) no
C26 C25 C30 C22 . . . -178.3(3) no
C26 C25 C30 C29 . . . 1.6(4) no
C25 C26 C27 C28 . . . 0.1(5) no
C26 C27 C28 C29 . . . 0.7(5) no
C27 C28 C29 C30 . . . -0.2(5) no
C28 C29 C30 C22 . . . 179.0(3) no
C28 C29 C30 C25 . . . -0.9(5) no
