#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203034.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_7203034
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         'C48 H46 N6 O29 S3 Y2'
_chemical_formula_sum            'C48 H46 N6 O29 S3 Y2'
_chemical_formula_weight         1444.91
_chemical_name_common            SH5DMSO
_chemical_name_systematic
;
poly[hexa(3-nitrobenzoato)(dimethylsulphoxide)bis(aqua)bisyttrium
(III)].DMSO solvate
;
_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           SHELXL-97
_cell_angle_alpha                93.351(2)
_cell_angle_beta                 101.038(2)
_cell_angle_gamma                106.429(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4247(5)
_cell_length_b                   16.1016(8)
_cell_length_c                   18.7135(6)
_cell_measurement_temperature    123(1)
_cell_volume                     2935.9(2)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22598
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.8287
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         12967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0445
_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)+(0.0443P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                8913
_reflns_number_total             12967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708589c.txt
_cod_data_source_block           8
_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_sg_symbol_H-M      P-1
_cod_database_code               7203034
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.49581(3) 0.53686(2) 0.392719(16) 0.01114(8) Uani 1 1 d . . .
S1 S 0.14691(9) 0.51946(6) 0.07891(5) 0.0194(2) Uani 1 1 d . . .
O1 O 0.6177(2) 0.67079(14) 0.46864(11) 0.0153(5) Uani 1 1 d . . .
N1 N 0.8825(4) 0.7761(3) 0.78982(18) 0.0379(9) Uani 1 1 d . . .
C1 C 0.6346(3) 0.6552(2) 0.53425(17) 0.0146(7) Uani 1 1 d . . .
Y2 Y 0.48210(3) 0.50845(2) 0.106440(16) 0.01117(8) Uani 1 1 d . . .
S2 S 1.01685(11) 0.70438(7) 0.50372(6) 0.0332(3) Uani 1 1 d . . .
O2 O 0.5914(2) 0.57907(14) 0.55139(12) 0.0172(5) Uani 1 1 d . . .
N2 N 0.3290(3) 0.8234(2) 0.25433(16) 0.0267(7) Uani 1 1 d . . .
C2 C 0.7061(3) 0.7297(2) 0.59319(16) 0.0140(7) Uani 1 1 d . . .
S3 S -0.01483(11) 0.54115(8) 0.32547(5) 0.0349(3) Uani 1 1 d . . .
O3 O 0.9215(3) 0.8387(2) 0.83766(14) 0.0489(9) Uani 1 1 d . . .
N3 N 0.6976(3) 0.9595(2) 0.38857(17) 0.0276(8) Uani 1 1 d . . .
C3 C 0.7633(4) 0.7168(2) 0.66296(18) 0.0196(8) Uani 1 1 d . . .
H3 H 0.7589 0.6597 0.6752 0.023 Uiso 1 1 calc R . .
O4 O 0.8833(4) 0.7038(2) 0.80198(16) 0.0646(11) Uani 1 1 d . . .
N4 N 0.3514(3) 0.1156(2) 0.08162(17) 0.0266(8) Uani 1 1 d . . .
C4 C 0.8275(4) 0.7895(2) 0.71487(17) 0.0214(8) Uani 1 1 d . . .
O5 O 0.3340(2) 0.58939(15) 0.42490(11) 0.0169(5) Uani 1 1 d . . .
N5 N 0.7740(3) 0.1504(2) 0.15473(19) 0.0302(8) Uani 1 1 d . . .
C5 C 0.8379(4) 0.8730(3) 0.6992(2) 0.0297(10) Uani 1 1 d . . .
H5 H 0.8830 0.9212 0.7359 0.036 Uiso 1 1 calc R . .
O6 O 0.3153(3) 0.64836(15) 0.53203(12) 0.0210(6) Uani 1 1 d . . .
N6 N 1.0223(3) 0.8499(2) 0.23642(18) 0.0314(8) Uani 1 1 d . . .
C6 C 0.7821(4) 0.8858(2) 0.6297(2) 0.0289(9) Uani 1 1 d . . .
H6 H 0.7891 0.9431 0.6176 0.035 Uiso 1 1 calc R . .
O7 O 0.3042(3) 0.75531(19) 0.21481(14) 0.0428(8) Uani 1 1 d . . .
C7 C 0.7155(4) 0.8147(2) 0.57747(19) 0.0215(8) Uani 1 1 d . . .
H7 H 0.6751 0.8238 0.5298 0.026 Uiso 1 1 calc R . .
O8 O 0.3515(4) 0.8947(2) 0.23185(15) 0.0506(9) Uani 1 1 d . . .
C8 C 0.3269(3) 0.6524(2) 0.46720(18) 0.0155(7) Uani 1 1 d . . .
O9 O 0.5817(2) 0.63227(14) 0.31724(11) 0.0178(5) Uani 1 1 d . . .
C9 C 0.3358(3) 0.7371(2) 0.43504(17) 0.0161(7) Uani 1 1 d . . .
O10 O 0.5697(2) 0.61918(15) 0.19689(11) 0.0183(5) Uani 1 1 d . . .
C10 C 0.3255(3) 0.7402(2) 0.36082(17) 0.0172(8) Uani 1 1 d . . .
H10 H 0.3116 0.6890 0.3287 0.021 Uiso 1 1 calc R . .
O11 O 0.7266(3) 0.93328(17) 0.44774(14) 0.0413(8) Uani 1 1 d . . .
C11 C 0.3357(4) 0.8198(2) 0.33393(18) 0.0209(8) Uani 1 1 d . . .
O12 O 0.6772(3) 1.03035(16) 0.38199(14) 0.0348(7) Uani 1 1 d . . .
C12 C 0.3545(4) 0.8958(2) 0.3774(2) 0.0274(9) Uani 1 1 d . . .
H12 H 0.3605 0.9492 0.3572 0.033 Uiso 1 1 calc R . .
O13 O 0.5224(2) 0.42455(14) 0.31569(11) 0.0165(5) Uani 1 1 d . . .
C13 C 0.3643(4) 0.8917(2) 0.4523(2) 0.0275(9) Uani 1 1 d . . .
H13 H 0.3774 0.9430 0.4840 0.033 Uiso 1 1 calc R . .
O14 O 0.4376(2) 0.42602(15) 0.19725(11) 0.0175(5) Uani 1 1 d . . .
C14 C 0.3550(4) 0.8132(2) 0.48081(19) 0.0224(8) Uani 1 1 d . . .
H14 H 0.3618 0.8112 0.5320 0.027 Uiso 1 1 calc R . .
O15 O 0.3491(3) 0.15740(18) 0.02964(14) 0.0320(7) Uani 1 1 d . . .
C15 C 0.5900(3) 0.6637(2) 0.25778(17) 0.0133(7) Uani 1 1 d . . .
O16 O 0.3072(4) 0.03602(18) 0.07701(16) 0.0490(9) Uani 1 1 d . . .
C16 C 0.6311(3) 0.7602(2) 0.25887(17) 0.0136(7) Uani 1 1 d . . .
O17 O 0.6161(3) 0.41407(15) 0.10720(13) 0.0217(6) Uani 1 1 d . . .
C17 C 0.6522(4) 0.8137(2) 0.32384(18) 0.0169(8) Uani 1 1 d . . .
H17 H 0.6456 0.7898 0.3687 0.020 Uiso 1 1 calc R . .
O18 O 0.5750(3) 0.41629(16) -0.01322(13) 0.0269(6) Uani 1 1 d . . .
C18 C 0.6828(4) 0.9020(2) 0.32109(18) 0.0208(8) Uani 1 1 d . . .
O19 O 0.8099(3) 0.1962(2) 0.21407(15) 0.0433(8) Uani 1 1 d . . .
C19 C 0.6976(4) 0.9408(2) 0.25785(19) 0.0270(9) Uani 1 1 d . . .
H19 H 0.7200 1.0023 0.2585 0.032 Uiso 1 1 calc R . .
O20 O 0.7749(4) 0.07468(19) 0.14676(18) 0.0542(9) Uani 1 1 d . . .
C20 C 0.6787(4) 0.8874(2) 0.19370(19) 0.0235(9) Uani 1 1 d . . .
H20 H 0.6892 0.9120 0.1494 0.028 Uiso 1 1 calc R . .
O21 O 0.6871(2) 0.58870(15) 0.08082(12) 0.0177(5) Uani 1 1 d . . .
C21 C 0.6445(4) 0.7982(2) 0.19443(17) 0.0175(8) Uani 1 1 d . . .
H21 H 0.6298 0.7617 0.1500 0.021 Uiso 1 1 calc R . .
O22 O 0.6888(2) 0.60916(15) -0.03667(11) 0.0176(5) Uani 1 1 d . . .
C22 C 0.4802(3) 0.3893(2) 0.25048(17) 0.0143(7) Uani 1 1 d . . .
O23 O 1.0847(4) 0.9262(2) 0.25769(16) 0.0573(10) Uani 1 1 d . . .
C23 C 0.4781(3) 0.2956(2) 0.23591(17) 0.0135(7) Uani 1 1 d . . .
O24 O 0.9942(3) 0.7951(2) 0.27702(15) 0.0482(9) Uani 1 1 d . . .
C24 C 0.4204(3) 0.2506(2) 0.16624(18) 0.0158(7) Uani 1 1 d . . .
H24 H 0.3878 0.2790 0.1268 0.019 Uiso 1 1 calc R . .
O25 O 0.7091(2) 0.51640(15) 0.43243(11) 0.0165(5) Uani 1 1 d . . .
C25 C 0.4119(4) 0.1631(2) 0.15585(19) 0.0199(8) Uani 1 1 d . . .
O26 O 0.3064(2) 0.49827(16) 0.29427(12) 0.0210(6) Uani 1 1 d . . .
C26 C 0.4572(4) 0.1192(2) 0.2113(2) 0.0272(9) Uani 1 1 d . . .
H26 H 0.4468 0.0587 0.2028 0.033 Uiso 1 1 calc R . .
O27 O 0.2842(2) 0.53432(17) 0.13144(12) 0.0240(6) Uani 1 1 d . . .
C27 C 0.5187(4) 0.1657(2) 0.2802(2) 0.0247(9) Uani 1 1 d . . .
H27 H 0.5544 0.1376 0.3191 0.030 Uiso 1 1 calc R . .
O28 O 0.9046(3) 0.63770(18) 0.52719(15) 0.0364(7) Uani 1 1 d . . .
C28 C 0.5279(4) 0.2533(2) 0.29228(18) 0.0186(8) Uani 1 1 d . . .
H28 H 0.5687 0.2845 0.3397 0.022 Uiso 1 1 calc R . .
O29 O 0.0810(3) 0.5464(2) 0.27339(13) 0.0340(7) Uani 1 1 d . . .
C29 C 0.6149(4) 0.3836(2) 0.04371(19) 0.0184(8) Uani 1 1 d . . .
C30 C 0.6564(3) 0.3029(2) 0.03478(17) 0.0140(7) Uani 1 1 d . . .
C31 C 0.7028(3) 0.2680(2) 0.09749(18) 0.0149(7) Uani 1 1 d . . .
H31 H 0.7166 0.2981 0.1449 0.018 Uiso 1 1 calc R . .
C32 C 0.7283(4) 0.1887(2) 0.08907(19) 0.0202(8) Uani 1 1 d . . .
C33 C 0.7094(4) 0.1431(3) 0.0208(2) 0.0305(10) Uani 1 1 d . . .
H33 H 0.7249 0.0879 0.0165 0.037 Uiso 1 1 calc R . .
C34 C 0.6674(4) 0.1801(3) -0.0408(2) 0.0320(10) Uani 1 1 d . . .
H34 H 0.6565 0.1509 -0.0882 0.038 Uiso 1 1 calc R . .
C35 C 0.6413(4) 0.2591(2) -0.03399(18) 0.0228(8) Uani 1 1 d . . .
H35 H 0.6127 0.2840 -0.0768 0.027 Uiso 1 1 calc R . .
C36 C 0.7310(3) 0.6317(2) 0.03182(18) 0.0158(7) Uani 1 1 d . . .
C37 C 0.8410(3) 0.7171(2) 0.05752(17) 0.0148(7) Uani 1 1 d . . .
C38 C 0.8859(3) 0.7425(2) 0.13213(18) 0.0170(8) Uani 1 1 d . . .
H38 H 0.8526 0.7051 0.1662 0.020 Uiso 1 1 calc R . .
C39 C 0.9806(4) 0.8237(2) 0.15606(19) 0.0234(8) Uani 1 1 d . . .
C40 C 1.0327(4) 0.8800(2) 0.1090(2) 0.0300(9) Uani 1 1 d . . .
H40 H 1.0963 0.9359 0.1271 0.036 Uiso 1 1 calc R . .
C41 C 0.9895(4) 0.8527(3) 0.0343(2) 0.0299(9) Uani 1 1 d . . .
H41 H 1.0257 0.8896 0.0006 0.036 Uiso 1 1 calc R . .
C42 C 0.8938(4) 0.7721(2) 0.00847(19) 0.0200(8) Uani 1 1 d . . .
H42 H 0.8643 0.7543 -0.0428 0.024 Uiso 1 1 calc R . .
C43 C 0.0332(4) 0.4284(3) 0.1055(2) 0.0296(9) Uani 1 1 d . . .
H43A H 0.0615 0.3764 0.0964 0.044 Uiso 1 1 calc R . .
H43B H -0.0599 0.4194 0.0770 0.044 Uiso 1 1 calc R . .
H43C H 0.0349 0.4391 0.1578 0.044 Uiso 1 1 calc R . .
C44 C 0.0795(4) 0.6016(2) 0.10976(19) 0.0256(9) Uani 1 1 d . . .
H44A H 0.0862 0.6030 0.1628 0.038 Uiso 1 1 calc R . .
H44B H -0.0167 0.5885 0.0847 0.038 Uiso 1 1 calc R . .
H44C H 0.1320 0.6584 0.0988 0.038 Uiso 1 1 calc R . .
C45 C 0.9339(5) 0.7650(4) 0.4451(3) 0.0574(15) Uani 1 1 d . . .
H45A H 0.8721 0.7260 0.4025 0.086 Uiso 1 1 calc R . .
H45B H 1.0026 0.8105 0.4285 0.086 Uiso 1 1 calc R . .
H45C H 0.8810 0.7921 0.4718 0.086 Uiso 1 1 calc R . .
C46 C 1.0889(5) 0.7857(3) 0.5814(2) 0.0509(14) Uani 1 1 d . . .
H46A H 1.0151 0.8007 0.5995 0.076 Uiso 1 1 calc R . .
H46B H 1.1488 0.8379 0.5671 0.076 Uiso 1 1 calc R . .
H46C H 1.1423 0.7631 0.6202 0.076 Uiso 1 1 calc R . .
C47 C -0.1657(4) 0.5509(4) 0.2725(2) 0.0502(14) Uani 1 1 d . . .
H47A H -0.1502 0.6107 0.2599 0.075 Uiso 1 1 calc R . .
H47B H -0.2381 0.5375 0.3004 0.075 Uiso 1 1 calc R . .
H47C H -0.1935 0.5101 0.2275 0.075 Uiso 1 1 calc R . .
C48 C -0.0808(7) 0.4271(4) 0.3337(3) 0.093(2) Uani 1 1 d . . .
H48A H -0.1051 0.3935 0.2851 0.139 Uiso 1 1 calc R . .
H48B H -0.1625 0.4171 0.3545 0.139 Uiso 1 1 calc R . .
H48C H -0.0109 0.4085 0.3659 0.139 Uiso 1 1 calc R . .
H3O H 0.2283 0.5179 0.2908 0.056 Uiso 1 1 d . . .
H4O H 0.3086 0.4880 0.2579 0.055 Uiso 1 1 d . . .
H1O H 0.7005 0.4713 0.4433 0.000 Uiso 1 1 d . . .
H2O H 0.7873 0.5591 0.4681 0.080 Uiso 1 1 d . . .
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
O2 Y1 O5 85.82(8) 2_666 . ?
O2 Y1 O9 167.93(8) 2_666 . ?
O5 Y1 O9 102.32(8) . . ?
O2 Y1 O25 87.31(8) 2_666 . ?
O5 Y1 O25 145.47(8) . . ?
O9 Y1 O25 90.74(8) . . ?
O2 Y1 O26 92.88(8) 2_666 . ?
O5 Y1 O26 72.09(8) . . ?
O9 Y1 O26 81.38(8) . . ?
O25 Y1 O26 142.11(8) . . ?
O2 Y1 O13 79.72(8) 2_666 . ?
O5 Y1 O13 141.63(8) . . ?
O9 Y1 O13 88.44(8) . . ?
O25 Y1 O13 69.41(8) . . ?
O26 Y1 O13 73.36(8) . . ?
O2 Y1 O1 117.29(8) 2_666 . ?
O5 Y1 O1 74.57(8) . . ?
O9 Y1 O1 73.89(8) . . ?
O25 Y1 O1 78.76(8) . . ?
O26 Y1 O1 132.60(8) . . ?
O13 Y1 O1 143.32(8) . . ?
O2 Y1 O2 70.08(8) 2_666 . ?
O5 Y1 O2 77.32(7) . . ?
O9 Y1 O2 120.11(7) . . ?
O25 Y1 O2 68.54(7) . . ?
O26 Y1 O2 145.97(7) . . ?
O13 Y1 O2 128.55(7) . . ?
O1 Y1 O2 47.80(7) . . ?
O2 Y1 C1 94.28(9) 2_666 . ?
O5 Y1 C1 74.45(8) . . ?
O9 Y1 C1 96.48(9) . . ?
O25 Y1 C1 72.38(8) . . ?
O26 Y1 C1 145.12(8) . . ?
O13 Y1 C1 141.52(8) . . ?
O1 Y1 C1 23.30(8) . . ?
O2 Y1 C1 24.51(7) . . ?
O27 S1 C43 105.55(16) . . ?
O27 S1 C44 105.41(15) . . ?
C43 S1 C44 98.33(19) . . ?
C1 O1 Y1 108.1(2) . . ?
O4 N1 O3 123.1(4) . . ?
O4 N1 C4 118.3(3) . . ?
O3 N1 C4 118.5(4) . . ?
O1 C1 O2 121.9(3) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 Y1 48.62(16) . . ?
O2 C1 Y1 73.23(17) . . ?
C2 C1 Y1 167.0(2) . . ?
O10 Y2 O14 84.65(8) . . ?
O10 Y2 O18 98.96(9) . 2_665 ?
O14 Y2 O18 153.78(9) . 2_665 ?
O10 Y2 O21 74.96(8) . . ?
O14 Y2 O21 131.38(8) . . ?
O18 Y2 O21 74.07(9) 2_665 . ?
O10 Y2 O22 154.79(9) . 2_665 ?
O14 Y2 O22 81.70(8) . 2_665 ?
O18 Y2 O22 84.64(8) 2_665 2_665 ?
O21 Y2 O22 129.48(8) . 2_665 ?
O10 Y2 O17 112.82(9) . . ?
O14 Y2 O17 74.40(8) . . ?
O18 Y2 O17 126.17(9) 2_665 . ?
O21 Y2 O17 73.89(8) . . ?
O22 Y2 O17 83.71(8) 2_665 . ?
O10 Y2 O27 78.11(9) . . ?
O14 Y2 O27 76.99(9) . . ?
O18 Y2 O27 78.37(9) 2_665 . ?
O21 Y2 O27 137.46(9) . . ?
O22 Y2 O27 78.23(8) 2_665 . ?
O17 Y2 O27 148.00(9) . . ?
O10 Y2 C29 130.32(9) . . ?
O14 Y2 C29 91.35(9) . . ?
O18 Y2 C29 105.31(9) 2_665 . ?
O21 Y2 C29 71.19(9) . . ?
O22 Y2 C29 71.28(9) 2_665 . ?
O17 Y2 C29 22.44(8) . . ?
O27 Y2 C29 148.65(9) . . ?
O28 S2 C45 105.8(2) . . ?
O28 S2 C46 104.33(18) . . ?
C45 S2 C46 98.3(3) . . ?
C1 O2 Y1 164.7(2) . 2_666 ?
C1 O2 Y1 82.26(18) . . ?
Y1 O2 Y1 109.92(8) 2_666 . ?
O7 N2 O8 123.3(3) . . ?
O7 N2 C11 118.5(3) . . ?
O8 N2 C11 118.2(3) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 121.7(3) . . ?
C7 C2 C1 119.3(3) . . ?
O29 S3 C47 105.15(18) . . ?
O29 S3 C48 105.3(2) . . ?
C47 S3 C48 96.2(3) . . ?
O11 N3 O12 123.6(3) . . ?
O11 N3 C18 118.4(3) . . ?
O12 N3 C18 118.0(3) . . ?
C2 C3 C4 118.2(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
O15 N4 O16 124.5(3) . . ?
O15 N4 C25 118.4(3) . . ?
O16 N4 C25 117.0(3) . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 N1 118.6(3) . . ?
C3 C4 N1 118.6(3) . . ?
C8 O5 Y1 138.4(2) . . ?
O20 N5 O19 124.1(3) . . ?
O20 N5 C32 117.7(3) . . ?
O19 N5 C32 118.2(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
O24 N6 O23 123.6(3) . . ?
O24 N6 C39 118.9(3) . . ?
O23 N6 C39 117.5(4) . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O6 C8 O5 124.6(3) . . ?
O6 C8 C9 119.2(3) . . ?
O5 C8 C9 116.2(3) . . ?
C15 O9 Y1 157.0(2) . . ?
C10 C9 C14 119.5(3) . . ?
C10 C9 C8 120.6(3) . . ?
C14 C9 C8 119.8(3) . . ?
C15 O10 Y2 160.2(2) . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 123.4(3) . . ?
C12 C11 N2 118.3(3) . . ?
C10 C11 N2 118.3(3) . . ?
C11 C12 C13 117.4(3) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C22 O13 Y1 139.4(2) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C22 O14 Y2 149.2(2) . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
O9 C15 O10 124.5(3) . . ?
O9 C15 C16 118.5(3) . . ?
O10 C15 C16 117.0(3) . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 C15 120.3(3) . . ?
C21 C16 C15 120.6(3) . . ?
C29 O17 Y2 112.3(2) . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C29 O18 Y2 172.6(2) . 2_665 ?
C17 C18 C19 123.7(3) . . ?
C17 C18 N3 118.8(3) . . ?
C19 C18 N3 117.5(3) . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C36 O21 Y2 139.9(2) . . ?
C20 C21 C16 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C36 O22 Y2 133.1(2) . 2_665 ?
O13 C22 O14 124.7(3) . . ?
O13 C22 C23 117.0(3) . . ?
O14 C22 C23 118.3(3) . . ?
C28 C23 C24 119.8(3) . . ?
C28 C23 C22 120.4(3) . . ?
C24 C23 C22 119.7(3) . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
Y1 O25 H1O 110.1 . . ?
Y1 O25 H2O 124.1 . . ?
H1O O25 H2O 109.6 . . ?
C26 C25 C24 122.9(3) . . ?
C26 C25 N4 119.0(3) . . ?
C24 C25 N4 118.1(3) . . ?
Y1 O26 H3O 125.5 . . ?
Y1 O26 H4O 124.9 . . ?
H3O O26 H4O 104.1 . . ?
C25 C26 C27 118.3(3) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
S1 O27 Y2 128.02(13) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C23 C28 C27 120.7(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O17 C29 O18 123.0(3) . . ?
O17 C29 C30 118.3(3) . . ?
O18 C29 C30 118.6(3) . . ?
O17 C29 Y2 45.28(17) . . ?
O18 C29 Y2 79.2(2) . . ?
C30 C29 Y2 157.6(2) . . ?
C35 C30 C31 119.8(3) . . ?
C35 C30 C29 121.6(3) . . ?
C31 C30 C29 118.5(3) . . ?
C32 C31 C30 118.3(3) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C33 122.4(3) . . ?
C31 C32 N5 118.8(3) . . ?
C33 C32 N5 118.7(3) . . ?
C34 C33 C32 118.3(4) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C30 120.7(3) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
O21 C36 O22 125.3(3) . . ?
O21 C36 C37 116.6(3) . . ?
O22 C36 C37 118.1(3) . . ?
C38 C37 C42 119.8(3) . . ?
C38 C37 C36 118.2(3) . . ?
C42 C37 C36 121.9(3) . . ?
C37 C38 C39 118.5(3) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C40 C39 C38 123.0(3) . . ?
C40 C39 N6 120.1(3) . . ?
C38 C39 N6 116.9(3) . . ?
C39 C40 C41 117.8(3) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
S1 C43 H43A 109.5 . . ?
S1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S1 C44 H44A 109.5 . . ?
S1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S2 C45 H45A 109.5 . . ?
S2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
S2 C46 H46A 109.5 . . ?
S2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
S3 C47 H47A 109.5 . . ?
S3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S3 C48 H48A 109.5 . . ?
S3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 O2 2.244(2) 2_666 ?
Y1 O5 2.249(2) . ?
Y1 O9 2.262(2) . ?
Y1 O25 2.327(2) . ?
Y1 O26 2.336(2) . ?
Y1 O13 2.357(2) . ?
Y1 O1 2.384(2) . ?
Y1 O2 2.919(2) . ?
Y1 C1 3.021(3) . ?
S1 O27 1.521(2) . ?
S1 C43 1.769(4) . ?
S1 C44 1.779(4) . ?
O1 C1 1.257(4) . ?
N1 O4 1.202(5) . ?
N1 O3 1.227(4) . ?
N1 C4 1.462(5) . ?
C1 O2 1.264(4) . ?
C1 C2 1.495(4) . ?
Y2 O10 2.239(2) . ?
Y2 O14 2.254(2) . ?
Y2 O18 2.264(2) 2_665 ?
Y2 O21 2.318(2) . ?
Y2 O22 2.319(2) 2_665 ?
Y2 O17 2.336(2) . ?
Y2 O27 2.341(2) . ?
Y2 C29 3.042(4) . ?
S2 O28 1.502(3) . ?
S2 C45 1.774(5) . ?
S2 C46 1.787(4) . ?
O2 Y1 2.244(2) 2_666 ?
N2 O7 1.219(4) . ?
N2 O8 1.222(4) . ?
N2 C11 1.483(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.397(5) . ?
S3 O29 1.514(3) . ?
S3 C47 1.744(4) . ?
S3 C48 1.797(6) . ?
N3 O11 1.222(4) . ?
N3 O12 1.227(4) . ?
N3 C18 1.478(4) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
N4 O15 1.215(4) . ?
N4 O16 1.225(4) . ?
N4 C25 1.476(4) . ?
C4 C5 1.373(5) . ?
O5 C8 1.278(4) . ?
N5 O20 1.222(4) . ?
N5 O19 1.228(4) . ?
N5 C32 1.466(4) . ?
C5 C6 1.371(5) . ?
C5 H5 0.9500 . ?
O6 C8 1.246(4) . ?
N6 O24 1.207(4) . ?
N6 O23 1.217(4) . ?
N6 C39 1.483(4) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.509(5) . ?
O9 C15 1.257(4) . ?
C9 C10 1.377(4) . ?
C9 C14 1.396(5) . ?
O10 C15 1.258(4) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
O13 C22 1.256(4) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
O14 C22 1.260(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.489(4) . ?
C16 C17 1.391(4) . ?
C16 C21 1.396(4) . ?
O17 C29 1.255(4) . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
O18 C29 1.266(4) . ?
O18 Y2 2.264(2) 2_665 ?
C18 C19 1.384(5) . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
O21 C36 1.259(4) . ?
C21 H21 0.9500 . ?
O22 C36 1.268(4) . ?
O22 Y2 2.319(2) 2_665 ?
C22 C23 1.511(4) . ?
C23 C28 1.387(4) . ?
C23 C24 1.389(4) . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
O25 H1O 0.7509 . ?
O25 H2O 1.0020 . ?
C25 C26 1.372(5) . ?
O26 H3O 0.9471 . ?
O26 H4O 0.6972 . ?
C26 C27 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.492(5) . ?
C30 C35 1.389(5) . ?
C30 C31 1.392(4) . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(5) . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.502(5) . ?
C37 C38 1.382(4) . ?
C37 C42 1.394(5) . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(5) . ?
C40 C41 1.388(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
O26 H3O O29 0.95 1.70 2.643(3) 172.5 .
O26 H4O O14 0.70 2.30 2.850(3) 136.6 .
O26 H4O O27 0.70 2.51 3.113(3) 145.9 .
O25 H1O O6 0.75 1.98 2.727(3) 176.7 2_666
O25 H2O O28 1.00 1.66 2.660(3) 173.0 .
