#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/23/2212394.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_2212394
loop_
_publ_author_name
'Chen, Feng-Ying'
'He, Shui-Yang'
'Liu, Xiang-Rong'
'Wu, Wang-Ting'
'Liu, Feng'
_publ_section_title
;Bis[μ-2-(2-oxidobenzoylhydrazono)propanoato]bis{aqua[2-(2-hydroxybenzoylhydrazono)propanoato]yttrium(III)}
 bis{pentaaqua[2-(2-oxidobenzoylhydrazono)propanoato(3--)]yttrium(III)}
 hexahydrate
;
_journal_coeditor_code           WM2068
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m468
_journal_page_last               m470
_journal_paper_doi               10.1107/S1600536806053499
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
;[Y2 (C10 H8 N2 O4)2 (C10 H9 N2 O4)2 (H2 O)2] [Y (C10 H7 N2 O4) (H2 O)5]2, 6H2
 O
;
_chemical_formula_moiety         'C40 H38 N8 O18 Y2, 2C10 H17 N2 O9 Y, 6H2 O'
_chemical_formula_sum            'C60 H84 N12 O42 Y4'
_chemical_formula_weight         2001.00
_chemical_name_systematic
;
Bis[μ-2-(2-oxidobenzoylhydrazono)propanoato]bis{aqua[2-(2-
hydroxybenzoylhydrazono)propanoato]yttrium(III)}
bis{pentaaqua[2-(2-oxidobenzoylhydrazono)propanoato(3-)]yttrium(III)}
hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                102.128(2)
_cell_angle_beta                 97.981(2)
_cell_angle_gamma                90.351(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7484(10)
_cell_length_b                   14.746(2)
_cell_length_c                   17.980(3)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.34
_cell_volume                     1987.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9888
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.7161
_exptl_absorpt_correction_T_min  0.3598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         6874
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0558P)²+0.4536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                4815
_reflns_number_total             6874
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2068.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-18
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            2
_cod_database_code               2212394
_cod_database_fobs_code          2212394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Y Y1 -0.01831(6) 0.81966(3) 0.58899(3) 0.02072(14) Uani d . 1
O O7 0.2519(4) 0.8062(2) 0.66442(18) 0.0259(8) Uani d . 1
O O3 -0.0520(4) 0.9188(2) 0.70644(18) 0.0260(8) Uani d . 1
O O8 0.5147(4) 0.7463(2) 0.6768(2) 0.0332(9) Uani d . 1
O O6 -0.1559(4) 0.7164(2) 0.4826(2) 0.0331(9) Uani d . 1
N N2 0.1009(5) 0.9824(2) 0.6081(2) 0.0217(9) Uani d . 1
O O2 0.1466(4) 0.8498(2) 0.49721(19) 0.0288(8) Uani d . 1
N N4 0.1451(5) 0.6792(2) 0.5433(2) 0.0228(9) Uani d . 1
N N3 0.0712(5) 0.6187(3) 0.4776(2) 0.0291(10) Uani d . 1
H H9 0.1217 0.5706 0.4558 0.035 Uiso calc R 1
C C20 0.3640(6) 0.7458(3) 0.6438(3) 0.0251(11) Uani d . 1
C C17 -0.0865(6) 0.6427(3) 0.4515(3) 0.0263(12) Uani d . 1
C C18 0.3035(6) 0.6721(3) 0.5722(3) 0.0261(11) Uani d . 1
Y Y2 0.84428(6) 0.81679(3) 0.90987(3) 0.02484(14) Uani d . 1
O O11 0.7827(4) 0.9014(2) 1.0269(2) 0.0353(9) Uani d . 1
O O10 0.8583(5) 0.6604(2) 0.8692(2) 0.0394(9) Uani d . 1
N N6 0.7656(5) 0.7234(3) 0.9986(2) 0.0283(10) Uani d . 1
C C27 0.8181(6) 0.6031(3) 0.9088(3) 0.0298(12) Uani d . 1
C C26 0.8356(6) 0.5033(3) 0.8794(3) 0.0303(12) Uani d . 1
C C25 0.8946(7) 0.4723(4) 0.8091(3) 0.0397(14) Uani d . 1
H H25 0.9224 0.5156 0.7814 0.048 Uiso calc R 1
C C22 0.8138(8) 0.3433(4) 0.8893(4) 0.0484(16) Uani d . 1
H H22 0.7863 0.2989 0.9161 0.058 Uiso calc R 1
C C21 0.7955(7) 0.4364(4) 0.9205(3) 0.0416(14) Uani d . 1
C C23 0.8717(8) 0.3156(4) 0.8200(4) 0.0525(17) Uani d . 1
H H23 0.8833 0.2528 0.8001 0.063 Uiso calc R 1
C C24 0.9129(8) 0.3801(4) 0.7794(4) 0.0517(17) Uani d . 1
H H24 0.9528 0.3612 0.7323 0.062 Uiso calc R 1
O O9 0.7359(6) 0.4611(3) 0.9892(2) 0.0592(13) Uani d . 1
N N5 0.7672(5) 0.6274(3) 0.9775(2) 0.0315(10) Uani d . 1
O O12 0.6600(5) 0.9099(2) 1.1333(2) 0.0428(10) Uani d . 1
C C28 0.7122(6) 0.7610(3) 1.0625(3) 0.0296(12) Uani d . 1
C C30 0.7166(6) 0.8657(3) 1.0759(3) 0.0302(12) Uani d . 1
O O4 -0.0548(5) 1.0613(2) 0.7791(2) 0.0428(10) Uani d . 1
C C10 -0.0202(6) 1.0067(3) 0.7220(3) 0.0245(11) Uani d . 1
C C11 -0.1177(7) 0.4931(3) 0.3506(3) 0.0313(12) Uani d . 1
C C16 -0.1814(6) 0.5802(3) 0.3841(3) 0.0313(12) Uani d . 1
C C8 0.0689(6) 1.0457(3) 0.6649(3) 0.0232(11) Uani d . 1
C C9 0.1030(6) 1.1475(3) 0.6765(3) 0.0316(13) Uani d . 1
H H9A 0.1539 1.1605 0.6339 0.047 Uiso calc R 1
H H9B 0.1820 1.1689 0.7232 0.047 Uiso calc R 1
H H9C -0.0047 1.1789 0.6799 0.047 Uiso calc R 1
C C29 0.6518(8) 0.7098(4) 1.1174(3) 0.0464(16) Uani d . 1
H H29A 0.5781 0.6576 1.0896 0.070 Uiso calc R 1
H H29B 0.5874 0.7503 1.1518 0.070 Uiso calc R 1
H H29C 0.7508 0.6884 1.1465 0.070 Uiso calc R 1
C C12 -0.2217(7) 0.4360(4) 0.2888(3) 0.0411(14) Uani d . 1
H H12 -0.1815 0.3787 0.2667 0.049 Uiso calc R 1
C C19 0.4284(7) 0.6006(4) 0.5418(3) 0.0483(17) Uani d . 1
H H19A 0.3673 0.5551 0.5001 0.073 Uiso calc R 1
H H19B 0.4775 0.5708 0.5820 0.073 Uiso calc R 1
H H19C 0.5200 0.6304 0.5237 0.073 Uiso calc R 1
C C14 -0.4441(8) 0.5486(5) 0.2910(4) 0.063(2) Uani d . 1
H H14 -0.5516 0.5672 0.2705 0.076 Uiso calc R 1
C C13 -0.3809(8) 0.4624(4) 0.2602(4) 0.0594(19) Uani d . 1
H H13 -0.4485 0.4225 0.2195 0.071 Uiso calc R 1
C C15 -0.3443(7) 0.6054(4) 0.3523(3) 0.0480(16) Uani d . 1
H H15 -0.3864 0.6626 0.3733 0.058 Uiso calc R 1
O O14W 1.0548(5) 0.7798(3) 0.8203(2) 0.0341(9) Uani d D 1
O O15W 0.7233(5) 0.8613(3) 0.7956(2) 0.0324(8) Uani d D 1
O O5 0.0402(5) 0.4658(2) 0.3760(2) 0.0374(9) Uani d . 1
H H5 0.0653 0.4883 0.4221 0.056 Uiso calc R 1
O O16W 0.9624(5) 0.9641(3) 0.9110(2) 0.0380(9) Uani d D 1
O O13W 1.1187(5) 0.8166(3) 0.9811(2) 0.0411(9) Uani d D 1
N N1 0.1824(5) 1.0022(2) 0.5502(2) 0.0225(9) Uani d . 1
H H1 0.2157 1.0576 0.5493 0.027 Uiso calc R 1
O O17W 0.5394(5) 0.7912(3) 0.8869(3) 0.0462(10) Uani d D 1
C C6 0.3023(6) 0.9418(3) 0.4335(3) 0.0242(11) Uani d . 1
C C7 0.2068(6) 0.9274(3) 0.4940(3) 0.0224(11) Uani d . 1
C C1 0.3267(6) 1.0294(3) 0.4160(3) 0.0224(11) Uani d . 1
C C2 0.4239(6) 1.0327(3) 0.3556(3) 0.0288(12) Uani d . 1
H H2 0.4495 1.0899 0.3448 0.035 Uiso calc R 1
C C5 0.3630(6) 0.8608(3) 0.3879(3) 0.0309(12) Uani d . 1
H H5A 0.3428 0.8031 0.3988 0.037 Uiso calc R 1
C C3 0.4815(6) 0.9536(4) 0.3123(3) 0.0326(13) Uani d . 1
H H3 0.5418 0.9579 0.2718 0.039 Uiso calc R 1
C C4 0.4508(6) 0.8671(4) 0.3282(3) 0.0351(13) Uani d . 1
H H4 0.4897 0.8138 0.2985 0.042 Uiso calc R 1
O O1 0.2572(4) 1.1047(2) 0.45148(18) 0.0252(8) Uani d . 1
O O18W -0.1344(5) 0.7136(2) 0.6560(2) 0.0313(8) Uani d D 1
O O21W 0.3194(5) 0.8995(3) 0.8174(2) 0.0342(9) Uani d D 1
O O20W 0.2926(6) 0.6643(3) 0.9170(3) 0.0458(10) Uani d D 1
H H14B 1.128(6) 0.822(3) 0.817(3) 0.06(2) Uiso d D 1
H H15B 0.785(6) 0.879(4) 0.765(3) 0.054(19) Uiso d D 1
H H20A 0.314(8) 0.630(3) 0.949(3) 0.06(2) Uiso d D 1
H H20B 0.201(5) 0.642(4) 0.887(3) 0.06(2) Uiso d D 1
H H21A 0.319(7) 0.885(3) 0.7694(8) 0.038(17) Uiso d D 1
H H21B 0.325(7) 0.9577(9) 0.835(3) 0.044(18) Uiso d D 1
H H18B -0.243(2) 0.717(4) 0.658(4) 0.06(2) Uiso d D 1
H H18A -0.115(7) 0.6562(11) 0.644(3) 0.048(18) Uiso d D 1
H H16A 0.941(8) 0.981(4) 0.8683(19) 0.07(2) Uiso d D 1
H H16B 1.039(7) 1.006(4) 0.934(4) 0.11(3) Uiso d D 1
H H13A 1.166(7) 0.767(2) 0.964(3) 0.06(2) Uiso d D 1
O O19W 0.2921(6) 0.8859(4) 0.1214(3) 0.0628(13) Uani d D 1
H H19D 0.396(4) 0.897(5) 0.115(4) 0.10(3) Uiso d D 1
H H13B 1.165(6) 0.842(3) 1.0261(13) 0.047(19) Uiso d D 1
H H14A 1.008(10) 0.767(6) 0.7735(16) 0.15(4) Uiso d D 1
H H17A 0.475(6) 0.757(3) 0.905(3) 0.052(19) Uiso d D 1
H H17B 0.473(7) 0.821(4) 0.860(3) 0.08(3) Uiso d D 1
H H15A 0.640(5) 0.832(4) 0.764(3) 0.07(2) Uiso d D 1
H H19E 0.273(14) 0.894(7) 0.168(2) 0.19(5) Uiso d D 1
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
O1 Y1 O6 2_576 . 75.96(11)
O1 Y1 O2 2_576 . 95.52(11)
O6 Y1 O2 . . 80.59(12)
O1 Y1 O3 2_576 . 80.96(11)
O6 Y1 O3 . . 145.73(11)
O2 Y1 O3 . . 127.05(11)
O1 Y1 O7 2_576 . 155.11(11)
O6 Y1 O7 . . 128.57(11)
O2 Y1 O7 . . 85.96(12)
O3 Y1 O7 . . 78.43(11)
O1 Y1 O18W 2_576 . 103.40(12)
O6 Y1 O18W . . 82.60(13)
O2 Y1 O18W . . 150.75(11)
O3 Y1 O18W . . 78.48(11)
O7 Y1 O18W . . 86.03(12)
O1 Y1 N4 2_576 . 139.36(12)
O6 Y1 N4 . . 64.18(12)
O2 Y1 N4 . . 71.30(12)
O3 Y1 N4 . . 137.96(12)
O7 Y1 N4 . . 64.47(11)
O18W Y1 N4 . . 79.86(12)
O1 Y1 N2 2_576 . 77.79(11)
O6 Y1 N2 . . 132.58(12)
O2 Y1 N2 . . 63.47(11)
O3 Y1 N2 . . 64.20(11)
O7 Y1 N2 . . 80.76(11)
O18W Y1 N2 . . 142.14(12)
N4 Y1 N2 . . 124.05(12)
C20 O7 Y1 . . 123.8(3)
C10 O3 Y1 . . 124.3(3)
C17 O6 Y1 . . 123.0(3)
C8 N2 N1 . . 122.1(4)
C8 N2 Y1 . . 121.1(3)
N1 N2 Y1 . . 116.3(2)
C7 O2 Y1 . . 125.9(3)
C18 N4 N3 . . 121.0(4)
C18 N4 Y1 . . 120.6(3)
N3 N4 Y1 . . 117.3(3)
C17 N3 N4 . . 112.6(4)
C17 N3 H9 . . 123.7
N4 N3 H9 . . 123.7
O8 C20 O7 . . 124.5(4)
O8 C20 C18 . . 119.7(4)
O7 C20 C18 . . 115.8(4)
O6 C17 N3 . . 122.8(4)
O6 C17 C16 . . 120.1(4)
N3 C17 C16 . . 117.2(4)
N4 C18 C19 . . 126.6(4)
N4 C18 C20 . . 113.7(4)
C19 C18 C20 . . 119.6(4)
O10 Y2 O11 . . 129.25(12)
O10 Y2 O13W . . 88.42(14)
O11 Y2 O13W . . 81.58(13)
O10 Y2 O16W . . 146.91(14)
O11 Y2 O16W . . 78.54(13)
O13W Y2 O16W . . 77.46(15)
O10 Y2 O17W . . 85.81(15)
O11 Y2 O17W . . 82.21(14)
O13W Y2 O17W . . 153.54(15)
O16W Y2 O17W . . 119.34(15)
O10 Y2 O15W . . 101.64(13)
O11 Y2 O15W . . 119.07(13)
O13W Y2 O15W . . 137.38(14)
O16W Y2 O15W . . 71.75(14)
O17W Y2 O15W . . 69.06(14)
O10 Y2 O14W . . 69.26(12)
O11 Y2 O14W . . 147.76(13)
O13W Y2 O14W . . 72.04(14)
O16W Y2 O14W . . 77.91(13)
O17W Y2 O14W . . 128.86(15)
O15W Y2 O14W . . 73.22(13)
O10 Y2 N6 . . 64.38(12)
O11 Y2 N6 . . 64.99(12)
O13W Y2 N6 . . 82.17(14)
O16W Y2 N6 . . 140.36(14)
O17W Y2 N6 . . 72.05(14)
O15W Y2 N6 . . 139.52(13)
O14W Y2 N6 . . 126.96(13)
C30 O11 Y2 . . 123.8(3)
C27 O10 Y2 . . 122.5(3)
C28 N6 N5 . . 118.9(4)
C28 N6 Y2 . . 121.6(3)
N5 N6 Y2 . . 119.3(3)
O10 C27 N5 . . 124.4(4)
O10 C27 C26 . . 119.1(4)
N5 C27 C26 . . 116.3(4)
C25 C26 C21 . . 117.9(5)
C25 C26 C27 . . 120.0(5)
C21 C26 C27 . . 122.1(5)
C24 C25 C26 . . 122.1(5)
C24 C25 H25 . . 119.0
C26 C25 H25 . . 119.0
C23 C22 C21 . . 121.1(5)
C23 C22 H22 . . 119.5
C21 C22 H22 . . 119.5
O9 C21 C22 . . 119.3(5)
O9 C21 C26 . . 121.4(5)
C22 C21 C26 . . 119.3(5)
C22 C23 C24 . . 120.4(5)
C22 C23 H23 . . 119.8
C24 C23 H23 . . 119.8
C25 C24 C23 . . 119.3(6)
C25 C24 H24 . . 120.4
C23 C24 H24 . . 120.4
C27 N5 N6 . . 109.3(4)
N6 C28 C29 . . 125.4(4)
N6 C28 C30 . . 112.0(4)
C29 C28 C30 . . 122.6(4)
O12 C30 O11 . . 125.2(5)
O12 C30 C28 . . 118.4(5)
O11 C30 C28 . . 116.4(4)
O4 C10 O3 . . 125.5(4)
O4 C10 C8 . . 117.7(4)
O3 C10 C8 . . 116.9(4)
O5 C11 C12 . . 119.6(4)
O5 C11 C16 . . 121.6(4)
C12 C11 C16 . . 118.7(5)
C15 C16 C11 . . 118.2(5)
C15 C16 C17 . . 118.9(4)
C11 C16 C17 . . 122.8(5)
N2 C8 C9 . . 127.2(4)
N2 C8 C10 . . 112.3(4)
C9 C8 C10 . . 120.4(4)
C8 C9 H9A . . 109.5
C8 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C8 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C28 C29 H29A . . 109.5
C28 C29 H29B . . 109.5
H29A C29 H29B . . 109.5
C28 C29 H29C . . 109.5
H29A C29 H29C . . 109.5
H29B C29 H29C . . 109.5
C13 C12 C11 . . 121.2(5)
C13 C12 H12 . . 119.4
C11 C12 H12 . . 119.4
C18 C19 H19A . . 109.5
C18 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C18 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C15 C14 C13 . . 118.6(6)
C15 C14 H14 . . 120.7
C13 C14 H14 . . 120.7
C12 C13 C14 . . 121.0(5)
C12 C13 H13 . . 119.5
C14 C13 H13 . . 119.5
C14 C15 C16 . . 122.2(5)
C14 C15 H15 . . 118.9
C16 C15 H15 . . 118.9
Y2 O14W H14B . . 119(4)
Y2 O14W H14A . . 113(6)
H14B O14W H14A . . 98(7)
Y2 O15W H15B . . 123(4)
Y2 O15W H15A . . 124(4)
H15B O15W H15A . . 101(5)
C11 O5 H5 . . 109.5
Y2 O16W H16A . . 114(5)
Y2 O16W H16B . . 145(6)
H16A O16W H16B . . 99(7)
Y2 O13W H13A . . 108(4)
Y2 O13W H13B . . 135(4)
H13A O13W H13B . . 112(6)
C7 N1 N2 . . 115.0(4)
C7 N1 H1 . . 122.5
N2 N1 H1 . . 122.5
Y2 O17W H17A . . 130(4)
Y2 O17W H17B . . 122(5)
H17A O17W H17B . . 108(6)
C1 C6 C5 . . 120.3(4)
C1 C6 C7 . . 123.3(4)
C5 C6 C7 . . 116.3(4)
O2 C7 N1 . . 118.7(4)
O2 C7 C6 . . 123.0(4)
N1 C7 C6 . . 118.3(4)
O1 C1 C6 . . 122.4(4)
O1 C1 C2 . . 120.7(4)
C6 C1 C2 . . 116.9(4)
C3 C2 C1 . . 121.7(5)
C3 C2 H2 . . 119.1
C1 C2 H2 . . 119.1
C4 C5 C6 . . 120.6(5)
C4 C5 H5A . . 119.7
C6 C5 H5A . . 119.7
C2 C3 C4 . . 120.8(5)
C2 C3 H3 . . 119.6
C4 C3 H3 . . 119.6
C5 C4 C3 . . 119.6(5)
C5 C4 H4 . . 120.2
C3 C4 H4 . . 120.2
C1 O1 Y1 . 2_576 129.7(3)
Y1 O18W H18B . . 114(4)
Y1 O18W H18A . . 120(4)
H18B O18W H18A . . 106(5)
H21A O21W H21B . . 113(5)
H20A O20W H20B . . 107(6)
H19D O19W H19E . . 116(9)
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 O1 2_576 2.279(3) yes
Y1 O6 . 2.303(3) yes
Y1 O2 . 2.333(3) yes
Y1 O3 . 2.351(3) yes
Y1 O7 . 2.365(3) yes
Y1 O18W . 2.404(4) yes
Y1 N4 . 2.485(3) yes
Y1 N2 . 2.504(4) yes
O7 C20 . 1.283(5) ?
O3 C10 . 1.281(5) ?
O8 C20 . 1.233(6) ?
O6 C17 . 1.272(5) ?
N2 C8 . 1.283(5) ?
N2 N1 . 1.370(5) ?
O2 C7 . 1.248(5) ?
N4 C18 . 1.279(6) ?
N4 N3 . 1.372(5) ?
N3 C17 . 1.325(6) ?
N3 H9 . 0.8600 ?
C20 C18 . 1.516(6) ?
C17 C16 . 1.460(7) ?
C18 C19 . 1.504(6) ?
Y2 O10 . 2.276(3) yes
Y2 O11 . 2.323(3) yes
Y2 O13W . 2.325(4) yes
Y2 O16W . 2.347(4) yes
Y2 O17W . 2.355(4) yes
Y2 O15W . 2.361(4) yes
Y2 O14W . 2.434(4) yes
Y2 N6 . 2.449(4) yes
O11 C30 . 1.278(6) ?
O10 C27 . 1.276(6) ?
N6 C28 . 1.290(6) ?
N6 N5 . 1.387(5) ?
C27 N5 . 1.328(6) ?
C27 C26 . 1.470(6) ?
C26 C25 . 1.391(7) ?
C26 C21 . 1.407(7) ?
C25 C24 . 1.369(7) ?
C25 H25 . 0.9300 ?
C22 C23 . 1.366(8) ?
C22 C21 . 1.386(7) ?
C22 H22 . 0.9300 ?
C21 O9 . 1.358(6) ?
C23 C24 . 1.374(8) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
O12 C30 . 1.236(5) ?
C28 C29 . 1.484(7) ?
C28 C30 . 1.511(7) ?
O4 C10 . 1.227(5) ?
C10 C8 . 1.517(6) ?
C11 O5 . 1.340(6) ?
C11 C12 . 1.394(7) ?
C11 C16 . 1.422(7) ?
C16 C15 . 1.397(7) ?
C8 C9 . 1.489(6) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C12 C13 . 1.361(8) ?
C12 H12 . 0.9300 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C14 C15 . 1.371(8) ?
C14 C13 . 1.397(8) ?
C14 H14 . 0.9300 ?
C13 H13 . 0.9300 ?
C15 H15 . 0.9300 ?
O14W H14B . 0.849(10) ?
O14W H14A . 0.850(10) ?
O15W H15B . 0.852(10) ?
O15W H15A . 0.851(10) ?
O5 H5 . 0.8200 ?
O16W H16A . 0.851(10) ?
O16W H16B . 0.849(11) ?
O13W H13A . 0.843(10) ?
O13W H13B . 0.846(10) ?
N1 C7 . 1.363(5) ?
N1 H1 . 0.8600 ?
O17W H17A . 0.847(10) ?
O17W H17B . 0.851(10) ?
C6 C1 . 1.410(6) ?
C6 C5 . 1.422(6) ?
C6 C7 . 1.447(6) ?
C1 O1 . 1.317(5) ?
C1 C2 . 1.414(6) ?
C2 C3 . 1.374(7) ?
C2 H2 . 0.9300 ?
C5 C4 . 1.366(6) ?
C5 H5A . 0.9300 ?
C3 C4 . 1.392(7) ?
C3 H3 . 0.9300 ?
C4 H4 . 0.9300 ?
O1 Y1 2_576 2.279(3) ?
O18W H18B . 0.847(10) ?
O18W H18A . 0.849(10) ?
O21W H21A . 0.845(10) ?
O21W H21B . 0.848(10) ?
O20W H20A . 0.845(10) ?
O20W H20B . 0.848(10) ?
O19W H19D . 0.851(10) ?
O19W H19E . 0.851(10) ?
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
O19W H19E O4 2_576 0.851(10) 2.10(8) 2.746(6) 132(9)
O15W H15A O8 . 0.851(10) 1.93(2) 2.745(5) 161(6)
O17W H17B O21W . 0.851(10) 1.863(17) 2.703(6) 169(7)
O17W H17A O20W . 0.847(10) 2.024(19) 2.849(6) 164(6)
O14W H14A O18W 1_655 0.850(10) 2.224(19) 3.065(6) 170(8)
O13W H13B O19W 1_656 0.846(10) 1.838(14) 2.678(6) 172(6)
O19W H19D O12 1_554 0.851(10) 2.02(3) 2.843(6) 161(7)
O13W H13A O20W 1_655 0.843(10) 1.914(14) 2.751(6) 172(6)
O16W H16B O11 2_777 0.849(11) 1.892(14) 2.737(5) 173(7)
O16W H16A O19W 2_676 0.851(10) 2.67(6) 3.065(7) 110(5)
O16W H16A O4 1_655 0.851(10) 2.19(2) 3.006(6) 161(6)
O18W H18A O5 2_566 0.849(10) 1.871(14) 2.714(5) 172(5)
O18W H18B O8 1_455 0.847(10) 1.988(15) 2.826(5) 170(6)
O21W H21B O12 2_677 0.848(10) 1.913(12) 2.759(5) 176(5)
O21W H21A O7 . 0.845(10) 1.99(2) 2.781(5) 155(5)
O20W H20B O10 1_455 0.848(10) 2.65(4) 3.353(6) 141(5)
O20W H20A O9 2_667 0.845(10) 1.98(3) 2.779(6) 157(6)
O15W H15B O3 1_655 0.852(10) 1.917(13) 2.765(5) 173(6)
O14W H14B O21W 1_655 0.849(10) 1.871(16) 2.711(5) 170(6)
N1 H1 O1 . 0.86 2.08 2.678(5) 125.6
O5 H5 N3 . 0.82 1.97 2.573(5) 129.9
