#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203029.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_7203029
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         'C54 H60 N2 O16 Y2'
_chemical_formula_sum            'C54 H60 N2 O16 Y2'
_chemical_formula_weight         1170.86
_chemical_name_common            SH7DMF
_chemical_name_systematic
;
bis[tris(3-methylbenzoato)(dimethylformamide)yttrium(III)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.125(5)
_cell_length_b                   8.6116(17)
_cell_length_c                   23.062(5)
_cell_measurement_temperature    123(2)
_cell_volume                     5201.0(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1552
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24782
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.815
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+1.6550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                4228
_reflns_number_total             5955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708589c.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_cell_volume        5200.8(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.055278(12) 0.68727(3) 0.046880(16) 0.02054(12) Uani 1 1 d . . .
O1 O 0.08868(8) 0.4331(2) 0.06057(10) 0.0205(5) Uani 1 1 d . A .
N1 N 0.05249(14) 1.0468(5) 0.18523(17) 0.0529(11) Uani 1 1 d . . .
C1 C 0.12185(12) 0.4617(4) 0.10970(14) 0.0209(7) Uani 1 1 d . A .
O2 O 0.12305(8) 0.5922(3) 0.13427(11) 0.0272(6) Uani 1 1 d . A .
C2 C 0.16041(12) 0.3385(4) 0.13599(15) 0.0219(7) Uani 1 1 d . . .
O3 O 0.13276(9) 0.7778(2) 0.03282(14) 0.0315(6) Uani 1 1 d . A .
C3 C 0.20640(13) 0.3773(4) 0.17555(15) 0.0273(8) Uani 1 1 d . A .
H3 H 0.2127 0.4821 0.1881 0.033 Uiso 1 1 calc R . .
O4 O 0.06668(9) 0.9245(3) -0.00892(17) 0.0495(9) Uani 1 1 d . A .
C4 C 0.24362(13) 0.2655(5) 0.19732(16) 0.0279(8) Uani 1 1 d . . .
O5 O 0.00751(10) 0.5894(3) 0.10744(12) 0.0391(7) Uani 1 1 d . A .
C5 C 0.23305(14) 0.1129(4) 0.17927(16) 0.0294(8) Uani 1 1 d . A .
H5 H 0.2579 0.0349 0.1941 0.035 Uiso 1 1 calc R . .
O6 O -0.03973(10) 0.4190(3) 0.04525(12) 0.0348(6) Uani 1 1 d . . .
C6 C 0.18684(14) 0.0720(4) 0.14000(18) 0.0335(9) Uani 1 1 d . . .
H6 H 0.1800 -0.0332 0.1283 0.040 Uiso 1 1 calc R A .
C7 C 0.15084(13) 0.1861(4) 0.11803(17) 0.0285(8) Uani 1 1 d . A .
H7 H 0.1194 0.1594 0.0904 0.034 Uiso 1 1 calc R . .
O7A O 0.0576(2) 0.9050(7) 0.1026(3) 0.0238(15) Uani 0.552(9) 1 d P A 1
O7B O 0.0595(3) 0.8615(11) 0.1290(4) 0.0260(18) Uani 0.448(9) 1 d P A 2
O8 O -0.02689(10) 0.7848(3) 0.00392(14) 0.0293(6) Uani 1 1 d . A .
C8 C 0.29552(15) 0.3088(5) 0.2367(2) 0.0433(11) Uani 1 1 d . A .
H8A H 0.2993 0.4220 0.2374 0.065 Uiso 1 1 calc R . .
H8B H 0.3221 0.2616 0.2207 0.065 Uiso 1 1 calc R . .
H8C H 0.2988 0.2709 0.2776 0.065 Uiso 1 1 calc R . .
C9 C 0.11424(13) 0.8936(4) 0.0008(2) 0.0321(9) Uani 1 1 d . A .
C10 C 0.14801(12) 0.9910(3) -0.02552(17) 0.0230(7) Uani 1 1 d . . .
C11 C 0.20023(12) 0.9619(3) -0.00914(16) 0.0216(7) Uani 1 1 d . A .
H11 H 0.2134 0.8815 0.0188 0.026 Uiso 1 1 calc R . .
C12 C 0.23355(13) 1.0486(4) -0.03303(16) 0.0232(7) Uani 1 1 d . . .
C13 C 0.21296(14) 1.1664(4) -0.07313(17) 0.0293(8) Uani 1 1 d . A .
H13 H 0.2351 1.2288 -0.0891 0.035 Uiso 1 1 calc R . .
C14 C 0.16101(14) 1.1952(4) -0.09039(17) 0.0295(8) Uani 1 1 d . . .
H14 H 0.1479 1.2755 -0.1184 0.035 Uiso 1 1 calc R A .
C15 C 0.12820(13) 1.1076(4) -0.06704(17) 0.0259(8) Uani 1 1 d . A .
H15 H 0.0925 1.1264 -0.0791 0.031 Uiso 1 1 calc R . .
C16 C 0.28972(13) 1.0130(4) -0.01641(18) 0.0311(8) Uani 1 1 d . A .
H16A H 0.2965 0.9293 -0.0421 0.047 Uiso 1 1 calc R . .
H16B H 0.3005 0.9803 0.0257 0.047 Uiso 1 1 calc R . .
H16C H 0.3088 1.1060 -0.0220 0.047 Uiso 1 1 calc R . .
C17 C -0.02996(13) 0.4982(5) 0.09249(16) 0.0297(9) Uani 1 1 d . . .
C18 C -0.06400(13) 0.4840(4) 0.13457(15) 0.0265(8) Uani 1 1 d . A .
C19 C -0.10626(13) 0.3851(4) 0.12137(16) 0.0270(8) Uani 1 1 d . . .
H19 H -0.1143 0.3280 0.0849 0.032 Uiso 1 1 calc R A .
C20 C -0.13679(13) 0.3693(4) 0.16146(16) 0.0259(8) Uani 1 1 d . A .
C21 C -0.12406(13) 0.4534(4) 0.21440(16) 0.0280(8) Uani 1 1 d . . .
H21 H -0.1444 0.4436 0.2421 0.034 Uiso 1 1 calc R A .
C22 C -0.08190(13) 0.5521(4) 0.22787(17) 0.0295(8) Uani 1 1 d . A .
H22 H -0.0735 0.6083 0.2646 0.035 Uiso 1 1 calc R . .
C23 C -0.05232(13) 0.5680(4) 0.18764(16) 0.0293(8) Uani 1 1 d . . .
H23 H -0.0239 0.6367 0.1964 0.035 Uiso 1 1 calc R A .
C24 C -0.18288(15) 0.2638(5) 0.14719(19) 0.0365(9) Uani 1 1 d . . .
H24A H -0.2094 0.3082 0.1141 0.055 Uiso 1 1 calc R A .
H24B H -0.1960 0.2534 0.1828 0.055 Uiso 1 1 calc R . .
H24C H -0.1731 0.1613 0.1354 0.055 Uiso 1 1 calc R . .
C25A C 0.0692(3) 0.9101(8) 0.1580(4) 0.0204(17) Uani 0.552(9) 1 d P A 1
H25A H 0.0882 0.8292 0.1817 0.024 Uiso 0.552(9) 1 calc PR A 1
C25B C 0.0384(3) 0.9878(8) 0.1323(3) 0.021(2) Uani 0.448(9) 1 d P A 2
H25B H 0.0145 1.0353 0.0995 0.025 Uiso 0.448(9) 1 calc PR A 2
C26A C 0.0658(5) 1.0170(13) 0.2565(5) 0.038(3) Uani 0.448(9) 1 d P A 2
H26A H 0.0756 1.1152 0.2778 0.057 Uiso 0.224(5) 1 calc PR A 2
H26B H 0.0941 0.9430 0.2681 0.057 Uiso 0.224(5) 1 calc PR A 2
H26C H 0.0357 0.9745 0.2670 0.057 Uiso 0.224(5) 1 calc PR A 2
H26D H 0.0613 0.9066 0.2642 0.057 Uiso 0.224(5) 1 calc PR A 2
H26E H 0.0428 1.0788 0.2739 0.057 Uiso 0.224(5) 1 calc PR A 2
H26F H 0.1012 1.0473 0.2750 0.057 Uiso 0.224(5) 1 calc PR A 2
H2O H -0.0459(16) 0.732(5) -0.014(2) 0.035(13) Uiso 1 1 d . . .
H1O H -0.0383(17) 0.872(6) 0.010(2) 0.058(15) Uiso 1 1 d . . .
C26B C 0.0869(4) 1.0366(10) 0.2365(5) 0.047(3) Uani 0.552(9) 1 d P A 1
H26G H 0.1137 1.1138 0.2379 0.070 Uiso 0.552(9) 1 calc PR A 1
H26H H 0.1019 0.9323 0.2407 0.070 Uiso 0.552(9) 1 calc PR A 1
H26I H 0.0710 1.0559 0.2694 0.070 Uiso 0.552(9) 1 calc PR A 1
C27A C 0.0241(3) 1.1536(11) 0.1592(4) 0.043(2) Uani 0.552(9) 1 d P A 1
H27A H 0.0149 1.1353 0.1158 0.065 Uiso 0.552(9) 1 calc PR A 1
H27B H 0.0421 1.2531 0.1680 0.065 Uiso 0.552(9) 1 calc PR A 1
H27C H -0.0069 1.1564 0.1735 0.065 Uiso 0.552(9) 1 calc PR A 1
C27B C 0.0267(4) 1.2304(11) 0.1792(5) 0.029(2) Uani 0.448(9) 1 d P A 2
H27D H 0.0527 1.3063 0.1759 0.044 Uiso 0.448(9) 1 calc PR A 2
H27E H 0.0147 1.2533 0.2149 0.044 Uiso 0.448(9) 1 calc PR A 2
H27F H -0.0021 1.2362 0.1433 0.044 Uiso 0.448(9) 1 calc PR A 2
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
O6 Y1 O7A 147.47(19) 5_565 . ?
O6 Y1 O5 115.33(10) 5_565 . ?
O7A Y1 O5 84.01(18) . . ?
O6 Y1 O3 87.64(10) 5_565 . ?
O7A Y1 O3 84.84(17) . . ?
O5 Y1 O3 150.98(10) . . ?
O6 Y1 O8 79.81(10) 5_565 . ?
O7A Y1 O8 79.97(17) . . ?
O5 Y1 O8 76.35(10) . . ?
O3 Y1 O8 127.63(9) . . ?
O6 Y1 O1 73.73(8) 5_565 . ?
O7A Y1 O1 137.71(18) . . ?
O5 Y1 O1 80.56(9) . . ?
O3 Y1 O1 90.00(7) . . ?
O8 Y1 O1 132.71(9) . . ?
O6 Y1 O7B 163.7(2) 5_565 . ?
O7A Y1 O7B 17.11(18) . . ?
O5 Y1 O7B 70.6(2) . . ?
O3 Y1 O7B 92.3(2) . . ?
O8 Y1 O7B 87.4(2) . . ?
O1 Y1 O7B 122.5(2) . . ?
O6 Y1 O4 82.12(11) 5_565 . ?
O7A Y1 O4 67.9(2) . . ?
O5 Y1 O4 141.72(10) . . ?
O3 Y1 O4 54.23(8) . . ?
O8 Y1 O4 73.67(9) . . ?
O1 Y1 O4 137.68(9) . . ?
O7B Y1 O4 84.7(2) . . ?
O6 Y1 O2 123.26(8) 5_565 . ?
O7A Y1 O2 84.71(18) . . ?
O5 Y1 O2 78.55(9) . . ?
O3 Y1 O2 73.80(9) . . ?
O8 Y1 O2 151.73(9) . . ?
O1 Y1 O2 53.75(8) . . ?
O7B Y1 O2 72.1(2) . . ?
O4 Y1 O2 121.79(9) . . ?
O6 Y1 C9 83.36(11) 5_565 . ?
O7A Y1 C9 75.75(18) . . ?
O5 Y1 C9 159.73(11) . . ?
O3 Y1 C9 26.88(9) . . ?
O8 Y1 C9 100.82(10) . . ?
O1 Y1 C9 113.90(9) . . ?
O7B Y1 C9 89.3(2) . . ?
O4 Y1 C9 27.37(9) . . ?
O2 Y1 C9 98.20(10) . . ?
O6 Y1 C1 98.27(9) 5_565 . ?
O7A Y1 C1 111.35(18) . . ?
O5 Y1 C1 79.63(9) . . ?
O3 Y1 C1 79.67(9) . . ?
O8 Y1 C1 152.19(9) . . ?
O1 Y1 C1 27.05(9) . . ?
O7B Y1 C1 97.7(2) . . ?
O4 Y1 C1 133.89(8) . . ?
O2 Y1 C1 26.76(8) . . ?
C9 Y1 C1 106.54(10) . . ?
C1 O1 Y1 95.61(19) . . ?
C27A N1 C25B 80.9(6) . . ?
C27A N1 C26B 133.8(7) . . ?
C25B N1 C26B 143.1(7) . . ?
C27A N1 C25A 127.5(6) . . ?
C26B N1 C25A 96.1(6) . . ?
C27A N1 C26A 123.7(7) . . ?
C25B N1 C26A 147.1(6) . . ?
C25A N1 C26A 107.4(6) . . ?
C25B N1 C27B 105.8(6) . . ?
C26B N1 C27B 108.4(6) . . ?
C25A N1 C27B 150.6(5) . . ?
C26A N1 C27B 102.0(6) . . ?
O2 C1 O1 120.2(3) . . ?
O2 C1 C2 121.1(3) . . ?
O1 C1 C2 118.6(3) . . ?
O2 C1 Y1 63.11(17) . . ?
O1 C1 Y1 57.35(16) . . ?
C2 C1 Y1 172.1(2) . . ?
C1 O2 Y1 90.13(19) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 119.6(3) . . ?
C3 C2 C1 120.7(3) . . ?
C9 O3 Y1 96.2(2) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C9 O4 Y1 89.7(2) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C8 120.2(3) . . ?
C3 C4 C8 121.4(4) . . ?
C17 O5 Y1 127.2(2) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C17 O6 Y1 170.7(2) . 5_565 ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C25A O7A Y1 125.3(5) . . ?
C25B O7B Y1 132.1(7) . . ?
Y1 O8 H2O 118(3) . . ?
Y1 O8 H1O 127(3) . . ?
H2O O8 H1O 114(5) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 O4 119.8(3) . . ?
O3 C9 C10 119.4(3) . . ?
O4 C9 C10 120.8(3) . . ?
O3 C9 Y1 56.88(17) . . ?
O4 C9 Y1 62.97(18) . . ?
C10 C9 Y1 174.7(2) . . ?
C11 C10 C15 120.0(3) . . ?
C11 C10 C9 118.7(3) . . ?
C15 C10 C9 121.3(3) . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C16 121.6(3) . . ?
C11 C12 C16 120.6(3) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 119.3(3) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 O5 123.4(3) . . ?
O6 C17 C18 119.3(4) . . ?
O5 C17 C18 117.4(3) . . ?
C23 C18 C19 119.8(3) . . ?
C23 C18 C17 119.3(3) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C24 120.6(3) . . ?
C19 C20 C24 120.9(3) . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7A C25A N1 116.7(6) . . ?
O7A C25A H25A 121.7 . . ?
N1 C25A H25A 121.7 . . ?
O7B C25B N1 112.1(8) . . ?
O7B C25B H25B 123.9 . . ?
N1 C25B H25B 123.9 . . ?
N1 C26A H26A 109.5 . . ?
N1 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
N1 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N1 C26A H26D 109.5 . . ?
H26A C26A H26D 141.1 . . ?
H26B C26A H26D 56.3 . . ?
H26C C26A H26D 56.3 . . ?
N1 C26A H26E 109.5 . . ?
H26A C26A H26E 56.3 . . ?
H26B C26A H26E 141.1 . . ?
H26C C26A H26E 56.3 . . ?
H26D C26A H26E 109.5 . . ?
N1 C26A H26F 109.5 . . ?
H26A C26A H26F 56.3 . . ?
H26B C26A H26F 56.3 . . ?
H26C C26A H26F 141.1 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N1 C26B H26G 109.5 . . ?
N1 C26B H26H 109.5 . . ?
N1 C26B H26I 109.5 . . ?
N1 C27A H27A 109.5 . . ?
N1 C27A H27B 109.5 . . ?
N1 C27A H27C 109.5 . . ?
N1 C27B H27D 109.5 . . ?
N1 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N1 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 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 2.250(3) 5_565 ?
Y1 O7A 2.264(6) . ?
Y1 O5 2.298(3) . ?
Y1 O3 2.342(2) . ?
Y1 O8 2.346(3) . ?
Y1 O1 2.358(2) . ?
Y1 O7B 2.394(9) . ?
Y1 O4 2.476(3) . ?
Y1 O2 2.486(2) . ?
Y1 C9 2.780(3) . ?
Y1 C1 2.788(3) . ?
O1 C1 1.274(4) . ?
N1 C27A 1.248(9) . ?
N1 C25B 1.286(8) . ?
N1 C26B 1.305(9) . ?
N1 C25A 1.462(8) . ?
N1 C26A 1.610(11) . ?
N1 C27B 1.720(9) . ?
C1 O2 1.255(4) . ?
C1 C2 1.502(5) . ?
C2 C7 1.380(5) . ?
C2 C3 1.381(5) . ?
O3 C9 1.264(4) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
O4 C9 1.278(4) . ?
C4 C5 1.386(5) . ?
C4 C8 1.510(5) . ?
O5 C17 1.259(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
O6 C17 1.254(4) . ?
O6 Y1 2.250(3) 5_565 ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O7A C25A 1.234(11) . ?
O7B C25B 1.242(11) . ?
O8 H2O 0.73(5) . ?
O8 H1O 0.84(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.484(5) . ?
C10 C11 1.391(4) . ?
C10 C15 1.395(5) . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(5) . ?
C12 C16 1.503(5) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.509(5) . ?
C18 C23 1.385(5) . ?
C18 C19 1.397(5) . ?
C19 C20 1.399(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 C24 1.511(5) . ?
C21 C22 1.394(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25A H25A 0.9500 . ?
C25B H25B 0.9500 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
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 H2O O1 0.73(5) 1.97(5) 2.691(4) 171(4) 5_565
O8 H1O O4 0.84(5) 1.91(5) 2.741(4) 170(5) 5_575
