#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203027.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_7203027
loop_
_publ_author_name
'Deacon, Glen B.'
'Hein, Stefanie'
'Junk, Peter C.'
'Jüstel, Thomas'
'Lee, Winnie'
'Turner, David R.'
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part II.
 Yttrium and terbium
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1110
_journal_paper_doi               10.1039/b708589c
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         C48H48N2O16Y2
_chemical_formula_sum            'C48 H48 N2 O16 Y2'
_chemical_formula_weight         1086.70
_chemical_name_common            '[Y(BA)3(H2O)(DMF)]2'
_chemical_name_systematic
;
bis[(aqua)tris(benzoato)(dimethylformamide)yttrium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.617(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5806(6)
_cell_length_b                   8.3012(12)
_cell_length_c                   24.9731(7)
_cell_measurement_temperature    123(2)
_cell_volume                     2351.6(4)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64282
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_T_max  0.8840
_exptl_absorpt_correction_T_min  0.4629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         64429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0581P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                4422
_reflns_number_total             6882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708589c.txt
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7203027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.591109(14) 0.816559(16) 0.056740(5) 0.01203(4) Uani 1 1 d . . .
O1 O 0.76884(8) 0.91458(11) 0.12698(4) 0.0164(2) Uani 1 1 d . . .
N1 N 0.88172(11) 0.46037(14) 0.05723(5) 0.0189(3) Uani 1 1 d . . .
C1 C 0.71817(13) 1.04894(17) 0.12678(5) 0.0131(3) Uani 1 1 d . . .
H1O H 0.5274(19) 0.633(2) -0.0412(8) 0.085(9) Uiso 1 1 d . . .
O2 O 0.61537(9) 1.07060(11) 0.09823(4) 0.0156(2) Uani 1 1 d . . .
C2 C 0.77728(12) 1.18871(17) 0.15924(5) 0.0124(3) Uani 1 1 d . . .
H2O H 0.4671(14) 0.7624(18) -0.0526(6) 0.028(5) Uiso 1 1 d . . .
O3 O 0.55598(8) 0.73094(10) 0.14197(3) 0.0146(2) Uani 1 1 d . . .
C3 C 0.89618(13) 1.18606(19) 0.18199(5) 0.0182(3) Uani 1 1 d . . .
H3 H 0.9396 1.0930 0.1797 0.022 Uiso 1 1 calc R . .
O4 O 0.46803(8) 0.58688(11) 0.07183(4) 0.0153(2) Uani 1 1 d . . .
C4 C 0.95146(14) 1.32027(19) 0.20821(6) 0.0236(4) Uani 1 1 d . . .
H4 H 1.0318 1.3178 0.2232 0.028 Uiso 1 1 calc R . .
O5 O 0.73119(8) 0.91007(11) 0.00835(4) 0.0175(2) Uani 1 1 d . . .
C5 C 0.88663(15) 1.45817(18) 0.21205(6) 0.0260(4) Uani 1 1 d . . .
H5 H 0.9238 1.5494 0.2290 0.031 Uiso 1 1 calc R . .
O6 O 0.58587(9) 1.05855(11) -0.03751(4) 0.0159(2) Uani 1 1 d . . .
C6 C 0.76780(15) 1.46114(18) 0.19091(6) 0.0272(4) Uani 1 1 d . . .
H6 H 0.7241 1.5530 0.1946 0.033 Uiso 1 1 calc R . .
O7 O 0.71537(9) 0.59997(11) 0.05878(4) 0.0173(2) Uani 1 1 d . . .
C7 C 0.71326(13) 1.32797(17) 0.16420(5) 0.0199(3) Uani 1 1 d . . .
H7 H 0.6329 1.3311 0.1493 0.024 Uiso 1 1 calc R . .
O8 O 0.51796(10) 0.71420(14) -0.03013(4) 0.0168(3) Uani 1 1 d . . .
C8 C 0.48668(13) 0.61852(16) 0.12262(6) 0.0127(3) Uani 1 1 d . . .
C9 C 0.42568(13) 0.52448(16) 0.16001(5) 0.0137(3) Uani 1 1 d . . .
C10 C 0.45045(13) 0.55918(17) 0.21551(6) 0.0198(4) Uani 1 1 d . . .
H10 H 0.5060 0.6376 0.2291 0.024 Uiso 1 1 calc R . .
C11 C 0.39246(14) 0.47690(18) 0.25069(6) 0.0225(4) Uani 1 1 d . . .
H11 H 0.4099 0.4991 0.2880 0.027 Uiso 1 1 calc R . .
C12 C 0.30940(14) 0.36286(17) 0.23046(6) 0.0242(4) Uani 1 1 d . . .
H12 H 0.2695 0.3094 0.2540 0.029 Uiso 1 1 calc R . .
C13 C 0.28455(13) 0.32673(18) 0.17511(6) 0.0237(4) Uani 1 1 d . . .
H13 H 0.2291 0.2481 0.1616 0.028 Uiso 1 1 calc R . .
C14 C 0.34260(13) 0.40821(16) 0.14000(6) 0.0184(4) Uani 1 1 d . . .
H14 H 0.3257 0.3847 0.1028 0.022 Uiso 1 1 calc R . .
C15 C 0.68784(14) 0.99783(16) -0.03167(6) 0.0135(3) Uani 1 1 d . . .
C16 C 0.76226(13) 1.03414(16) -0.07270(5) 0.0116(3) Uani 1 1 d . . .
C17 C 0.88202(13) 1.00412(16) -0.05943(6) 0.0155(4) Uani 1 1 d . . .
H17 H 0.9137 0.9511 -0.0270 0.019 Uiso 1 1 calc R . .
C18 C 0.95568(14) 1.05244(17) -0.09411(6) 0.0212(4) Uani 1 1 d . . .
H18 H 1.0366 1.0363 -0.0842 0.025 Uiso 1 1 calc R . .
C19 C 0.90735(15) 1.12467(17) -0.14336(6) 0.0248(4) Uani 1 1 d . . .
H19 H 0.9562 1.1575 -0.1667 0.030 Uiso 1 1 calc R . .
C20 C 0.78779(15) 1.14830(17) -0.15819(6) 0.0264(4) Uani 1 1 d . . .
H20 H 0.7558 1.1939 -0.1919 0.032 Uiso 1 1 calc R . .
C21 C 0.71480(14) 1.10451(16) -0.12305(6) 0.0205(4) Uani 1 1 d . . .
H21 H 0.6340 1.1220 -0.1330 0.025 Uiso 1 1 calc R . .
C22 C 0.82339(14) 0.58354(17) 0.07214(6) 0.0186(4) Uani 1 1 d . . .
H22 H 0.8661 0.6626 0.0940 0.022 Uiso 1 1 calc R . .
C23 C 1.00857(13) 0.44157(19) 0.07660(6) 0.0291(4) Uani 1 1 d . . .
H23A H 1.0347 0.3454 0.0613 0.044 Uiso 0.50 1 calc PR . .
H23B H 1.0258 0.4339 0.1158 0.044 Uiso 0.50 1 calc PR . .
H23C H 1.0487 0.5330 0.0655 0.044 Uiso 0.50 1 calc PR . .
H23D H 1.0381 0.5295 0.1004 0.044 Uiso 0.50 1 calc PR . .
H23E H 1.0470 0.4410 0.0459 0.044 Uiso 0.50 1 calc PR . .
H23F H 1.0240 0.3419 0.0962 0.044 Uiso 0.50 1 calc PR . .
C24 C 0.81961(14) 0.33258(17) 0.02304(6) 0.0267(4) Uani 1 1 d . . .
H24A H 0.8753 0.2534 0.0161 0.040 Uiso 0.50 1 calc PR . .
H24B H 0.7789 0.3773 -0.0110 0.040 Uiso 0.50 1 calc PR . .
H24C H 0.7637 0.2828 0.0415 0.040 Uiso 0.50 1 calc PR . .
H24D H 0.7367 0.3556 0.0149 0.040 Uiso 0.50 1 calc PR . .
H24E H 0.8330 0.2317 0.0421 0.040 Uiso 0.50 1 calc PR . .
H24F H 0.8482 0.3263 -0.0104 0.040 Uiso 0.50 1 calc PR . .
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'
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'
H H 0.0000 0.0000 '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
O6 Y1 O7 154.27(3) 3_675 . ?
O6 Y1 O8 79.92(4) 3_675 . ?
O7 Y1 O8 81.00(4) . . ?
O6 Y1 O2 72.77(3) 3_675 . ?
O7 Y1 O2 132.56(4) . . ?
O8 Y1 O2 136.95(4) . . ?
O6 Y1 O5 115.53(3) 3_675 . ?
O7 Y1 O5 76.99(3) . . ?
O8 Y1 O5 78.45(4) . . ?
O2 Y1 O5 84.03(3) . . ?
O6 Y1 O3 90.93(3) 3_675 . ?
O7 Y1 O3 88.01(3) . . ?
O8 Y1 O3 129.49(4) . . ?
O2 Y1 O3 84.21(3) . . ?
O5 Y1 O3 146.08(3) . . ?
O6 Y1 O4 81.91(3) 3_675 . ?
O7 Y1 O4 76.65(3) . . ?
O8 Y1 O4 75.26(3) . . ?
O2 Y1 O4 130.79(3) . . ?
O5 Y1 O4 145.15(3) . . ?
O3 Y1 O4 54.25(3) . . ?
O6 Y1 O1 124.80(3) 3_675 . ?
O7 Y1 O1 79.60(3) . . ?
O8 Y1 O1 148.13(4) . . ?
O2 Y1 O1 53.19(3) . . ?
O5 Y1 O1 72.70(3) . . ?
O3 Y1 O1 74.78(3) . . ?
O4 Y1 O1 123.69(3) . . ?
O6 Y1 C8 85.00(4) 3_675 . ?
O7 Y1 C8 82.46(4) . . ?
O8 Y1 C8 102.52(4) . . ?
O2 Y1 C8 107.43(4) . . ?
O5 Y1 C8 159.05(4) . . ?
O3 Y1 C8 26.98(3) . . ?
O4 Y1 C8 27.30(3) . . ?
O1 Y1 C8 99.73(4) . . ?
O6 Y1 C1 98.97(4) 3_675 . ?
O7 Y1 C1 106.03(4) . . ?
O8 Y1 C1 151.37(4) . . ?
O2 Y1 C1 26.60(3) . . ?
O5 Y1 C1 76.32(3) . . ?
O3 Y1 C1 78.98(4) . . ?
O4 Y1 C1 133.20(3) . . ?
O1 Y1 C1 26.60(3) . . ?
C8 Y1 C1 105.90(4) . . ?
O6 Y1 O6 70.22(3) 3_675 . ?
O7 Y1 O6 116.26(3) . . ?
O8 Y1 O6 65.08(3) . . ?
O2 Y1 O6 74.54(3) . . ?
O5 Y1 O6 45.56(3) . . ?
O3 Y1 O6 154.84(3) . . ?
O4 Y1 O6 134.42(3) . . ?
O1 Y1 O6 101.88(3) . . ?
C8 Y1 O6 153.58(3) . . ?
C1 Y1 O6 87.44(3) . . ?
O6 Y1 Y1 41.31(2) 3_675 3_675 ?
O7 Y1 Y1 140.65(2) . 3_675 ?
O8 Y1 Y1 67.33(3) . 3_675 ?
O2 Y1 Y1 70.17(2) . 3_675 ?
O5 Y1 Y1 74.36(2) . 3_675 ?
O3 Y1 Y1 130.03(2) . 3_675 ?
O4 Y1 Y1 114.75(2) . 3_675 ?
O1 Y1 Y1 115.95(2) . 3_675 ?
C8 Y1 Y1 125.69(3) . 3_675 ?
C1 Y1 Y1 92.80(3) . 3_675 ?
O6 Y1 Y1 28.917(18) . 3_675 ?
C1 O1 Y1 88.23(8) . . ?
C22 N1 C24 120.60(13) . . ?
C22 N1 C23 121.83(13) . . ?
C24 N1 C23 117.48(12) . . ?
O1 C1 O2 120.68(13) . . ?
O1 C1 C2 121.42(13) . . ?
O2 C1 C2 117.89(12) . . ?
O1 C1 Y1 65.17(7) . . ?
O2 C1 Y1 55.57(7) . . ?
C2 C1 Y1 172.61(10) . . ?
C1 O2 Y1 97.83(8) . . ?
C3 C2 C7 118.80(13) . . ?
C3 C2 C1 121.28(13) . . ?
C7 C2 C1 119.81(13) . . ?
C8 O3 Y1 95.13(8) . . ?
C2 C3 C4 120.71(14) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C8 O4 Y1 90.31(8) . . ?
C3 C4 C5 119.59(15) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C15 O5 Y1 113.28(9) . . ?
C6 C5 C4 120.33(14) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C15 O6 Y1 173.02(10) . 3_675 ?
C15 O6 Y1 77.18(8) . . ?
Y1 O6 Y1 109.78(3) 3_675 . ?
C5 C6 C7 119.93(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C22 O7 Y1 133.48(9) . . ?
C6 C7 C2 120.60(14) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
Y1 O8 H1O 128.6(16) . . ?
Y1 O8 H2O 122.0(10) . . ?
H1O O8 H2O 108.8(18) . . ?
O3 C8 O4 120.15(12) . . ?
O3 C8 C9 119.34(12) . . ?
O4 C8 C9 120.50(13) . . ?
O3 C8 Y1 57.89(7) . . ?
O4 C8 Y1 62.39(7) . . ?
C9 C8 Y1 174.97(10) . . ?
C14 C9 C10 119.63(13) . . ?
C14 C9 C8 121.28(12) . . ?
C10 C9 C8 119.04(13) . . ?
C9 C10 C11 120.07(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.94(14) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.39(14) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.74(15) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C9 C14 C13 120.22(13) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O5 C15 O6 122.47(13) . . ?
O5 C15 C16 117.93(13) . . ?
O6 C15 C16 119.58(13) . . ?
C17 C16 C21 119.06(13) . . ?
C17 C16 C15 119.21(12) . . ?
C21 C16 C15 121.66(14) . . ?
C16 C17 C18 120.68(14) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.34(15) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.51(14) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.19(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.10(15) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
O7 C22 N1 123.86(14) . . ?
O7 C22 H22 118.1 . . ?
N1 C22 H22 118.1 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C23 H23D 109.5 . . ?
H23A C23 H23D 141.1 . . ?
H23B C23 H23D 56.3 . . ?
H23C C23 H23D 56.3 . . ?
N1 C23 H23E 109.5 . . ?
H23A C23 H23E 56.3 . . ?
H23B C23 H23E 141.1 . . ?
H23C C23 H23E 56.3 . . ?
H23D C23 H23E 109.5 . . ?
N1 C23 H23F 109.5 . . ?
H23A C23 H23F 56.3 . . ?
H23B C23 H23F 56.3 . . ?
H23C C23 H23F 141.1 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
N1 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
N1 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
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 O6 2.2604(10) 3_675 ?
Y1 O7 2.2970(10) . ?
Y1 O8 2.3250(10) . ?
Y1 O2 2.3415(9) . ?
Y1 O5 2.3419(9) . ?
Y1 O3 2.3558(9) . ?
Y1 O4 2.4546(9) . ?
Y1 O1 2.5537(9) . ?
Y1 C8 2.7701(14) . ?
Y1 C1 2.8124(15) . ?
Y1 O6 3.0857(10) . ?
Y1 Y1 4.3990(4) 3_675 ?
O1 C1 1.2598(16) . ?
N1 C22 1.3198(17) . ?
N1 C24 1.4575(17) . ?
N1 C23 1.4595(18) . ?
C1 O2 1.2713(16) . ?
C1 C2 1.4995(19) . ?
C2 C3 1.3798(18) . ?
C2 C7 1.3923(18) . ?
O3 C8 1.2618(15) . ?
C3 C4 1.3825(19) . ?
C3 H3 0.9300 . ?
O4 C8 1.2707(15) . ?
C4 C5 1.383(2) . ?
C4 H4 0.9300 . ?
O5 C15 1.2567(15) . ?
C5 C6 1.371(2) . ?
C5 H5 0.9300 . ?
O6 C15 1.2651(16) . ?
O6 Y1 2.2604(10) 3_675 ?
C6 C7 1.3771(19) . ?
C6 H6 0.9300 . ?
O7 C22 1.2356(16) . ?
C7 H7 0.9300 . ?
O8 H1O 0.75(2) . ?
O8 H2O 0.830(15) . ?
C8 C9 1.4985(18) . ?
C9 C14 1.3832(19) . ?
C9 C10 1.3878(18) . ?
C10 C11 1.3883(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.3842(19) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.4964(18) . ?
C16 C17 1.3821(18) . ?
C16 C21 1.3950(18) . ?
C17 C18 1.3914(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.3839(19) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
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
O8 H1O O4 0.75(2) 1.98(2) 2.7249(15) 173(2) 3_665
O8 H2O O2 0.830(15) 1.922(16) 2.7221(15) 161.6(15) 3_675
C22 H22 O1 0.93 2.59 3.1898(17) 122.9 .
