#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:05:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180222 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/08/7110837.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7110837
loop_
_publ_author_name
'Hardie, Michaele J.'
'Raston, Colin L.'
'Webb, Helen R.'
'Johnson, Julian A.'
_publ_section_title
;
 Cooperative hydrogen bonding and yttrium(iii) complexation in the
 assembly of molecular capsules
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              849
_journal_paper_doi               10.1039/a910256f
_journal_year                    2000
_chemical_formula_sum            'C34 H58.67 O32.33 S4 Y1.33'
_chemical_formula_weight         1231.59
_chemical_name_common
;{(tetra-p-sulfonatocalix[4]arene)(18-
crown-6)0.5[yttrium hexahydrate]1.333}tetrahydrate
;
_chemical_name_systematic
; 
 ? 
;
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0226(2)
_cell_length_b                   28.2424(7)
_cell_length_c                   15.1695(4)
_cell_measurement_temperature    123(1)
_cell_volume                     5106.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  CCD
_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  0.101
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67206
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2549
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.255
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1286P)²+15.6700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2559
_reflns_number_gt                8255
_reflns_number_total             13671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910256fsup1.cif
_cod_data_source_block           global
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Y2 Y -0.4864(3) 0.51735(9) -0.01940(17) 0.0531(6) Uani 0.33 1 d P . .
Y1 Y -0.82698(4) 0.519242(18) -0.65353(4) 0.01743(15) Uani 1 1 d . . .
S1 S -0.27701(17) 0.61107(6) -0.12096(12) 0.0421(5) Uani 1 1 d . . .
S2 S -0.12101(11) 0.62911(5) -0.61450(9) 0.0186(3) Uani 1 1 d . . .
S3 S -0.70625(13) 0.61878(5) -0.76366(11) 0.0273(3) Uani 1 1 d . . .
S4 S -0.89345(11) 0.61173(5) -0.30738(10) 0.0206(3) Uani 1 1 d . . .
C1 C -0.0492(5) 0.0866(2) 0.1048(5) 0.0312(14) Uani 1 1 d . . .
H1A H -0.0667 0.1191 0.1181 0.037 Uiso 1 1 calc R . .
H1B H 0.0316 0.0828 0.1148 0.037 Uiso 1 1 calc R . .
C2 C 0.1022(5) -0.0541(2) -0.1645(5) 0.0319(14) Uani 1 1 d . . .
H2A H 0.1828 -0.0536 -0.1476 0.038 Uiso 1 1 calc R . .
H2B H 0.0869 -0.0651 -0.2255 0.038 Uiso 1 1 calc R . .
C3 C -0.0700(5) 0.1139(2) -0.0432(5) 0.0329(15) Uani 1 1 d . . .
H3A H -0.1014 0.1427 -0.0219 0.039 Uiso 1 1 calc R . .
H3B H -0.1099 0.1071 -0.1016 0.039 Uiso 1 1 calc R . .
C4 C 0.0526(5) 0.1226(2) -0.0523(5) 0.0321(15) Uani 1 1 d . . .
H4A H 0.0577 0.1485 -0.0936 0.038 Uiso 1 1 calc R . .
H4B H 0.0916 0.1321 0.0050 0.038 Uiso 1 1 calc R . .
C5 C 0.0810(5) 0.0757(2) -0.1761(4) 0.0305(14) Uani 1 1 d . . .
H5A H 0.1184 0.0995 -0.2077 0.037 Uiso 1 1 calc R . .
H5B H 0.0008 0.0783 -0.1940 0.037 Uiso 1 1 calc R . .
C6 C 0.1210(6) 0.0275(3) -0.1971(5) 0.0374(16) Uani 1 1 d . . .
H6A H 0.1125 0.0229 -0.2610 0.045 Uiso 1 1 calc R . .
H6B H 0.1998 0.0241 -0.1743 0.045 Uiso 1 1 calc R . .
C7 C -0.3995(5) 0.7368(2) -0.2868(4) 0.0260(13) Uani 1 1 d . . .
C8 C -0.4684(5) 0.7173(2) -0.2299(4) 0.0229(12) Uani 1 1 d . A .
C9 C -0.4317(6) 0.6774(2) -0.1814(4) 0.0289(14) Uani 1 1 d . . .
H9 H -0.4762 0.6639 -0.1425 0.035 Uiso 1 1 calc R A .
C10 C -0.3279(6) 0.6576(2) -0.1912(4) 0.0342(16) Uani 1 1 d . A .
C11 C -0.2603(5) 0.6774(2) -0.2493(4) 0.0323(15) Uani 1 1 d . . .
H11 H -0.1912 0.6637 -0.2550 0.039 Uiso 1 1 calc R A .
C12 C -0.2948(5) 0.7173(2) -0.2989(4) 0.0298(14) Uani 1 1 d . A .
C13 C -0.2164(5) 0.7395(3) -0.3586(4) 0.0328(15) Uani 1 1 d . . .
H13A H -0.2227 0.7737 -0.3551 0.039 Uiso 1 1 calc R A .
H13B H -0.1398 0.7311 -0.3358 0.039 Uiso 1 1 calc R . .
C14 C -0.3138(5) 0.7500(2) -0.5154(4) 0.0231(12) Uani 1 1 d . . .
C15 C -0.2388(5) 0.7250(2) -0.4549(4) 0.0246(13) Uani 1 1 d . A .
C16 C -0.1828(4) 0.6869(2) -0.4862(4) 0.0205(11) Uani 1 1 d . . .
H16 H -0.1306 0.6700 -0.4477 0.025 Uiso 1 1 calc R A .
C17 C -0.2045(4) 0.6738(2) -0.5751(4) 0.0186(11) Uani 1 1 d . A .
C18 C -0.2834(5) 0.6977(2) -0.6320(4) 0.0207(12) Uani 1 1 d . . .
H18 H -0.2985 0.6881 -0.6909 0.025 Uiso 1 1 calc R A .
C19 C -0.3411(5) 0.7361(2) -0.6029(4) 0.0211(12) Uani 1 1 d . A .
C20 C -0.4357(5) 0.7588(2) -0.6654(4) 0.0229(12) Uani 1 1 d . . .
H20A H -0.4414 0.7921 -0.6509 0.027 Uiso 1 1 calc R A .
H20B H -0.4195 0.7565 -0.7263 0.027 Uiso 1 1 calc R . .
C21 C -0.6201(5) 0.7504(2) -0.6000(4) 0.0225(12) Uani 1 1 d . . .
C22 C -0.5462(5) 0.7340(2) -0.6567(4) 0.0238(12) Uani 1 1 d . A .
C23 C -0.5734(5) 0.6931(2) -0.7050(4) 0.0228(12) Uani 1 1 d . . .
H23 H -0.5245 0.6816 -0.7427 0.027 Uiso 1 1 calc R A .
C24 C -0.6719(5) 0.6692(2) -0.6981(4) 0.0238(12) Uani 1 1 d . A .
C25 C -0.7454(5) 0.6859(2) -0.6414(4) 0.0252(13) Uani 1 1 d . . .
H25 H -0.8119 0.6696 -0.6374 0.030 Uiso 1 1 calc R A .
C26 C -0.7209(5) 0.7264(2) -0.5907(4) 0.0219(12) Uani 1 1 d . A .
C27 C -0.8022(4) 0.7440(2) -0.5296(4) 0.0221(12) Uani 1 1 d . . .
H27A H -0.8781 0.7363 -0.5557 0.027 Uiso 1 1 calc R A .
H27B H -0.7966 0.7782 -0.5253 0.027 Uiso 1 1 calc R . .
C28 C -0.7009(4) 0.74241(18) -0.3706(4) 0.0183(11) Uani 1 1 d . . .
C29 C -0.7813(4) 0.72296(19) -0.4363(4) 0.0189(11) Uani 1 1 d . A .
C30 C -0.8397(4) 0.6834(2) -0.4153(4) 0.0198(11) Uani 1 1 d . . .
H30 H -0.8951 0.6706 -0.4571 0.024 Uiso 1 1 calc R A .
C31 C -0.8162(4) 0.66227(19) -0.3321(4) 0.0202(11) Uani 1 1 d . A .
C32 C -0.7342(4) 0.68087(19) -0.2694(4) 0.0189(11) Uani 1 1 d . . .
H32 H -0.7182 0.6663 -0.2142 0.023 Uiso 1 1 calc R A .
C33 C -0.6750(4) 0.72151(19) -0.2883(4) 0.0178(11) Uani 1 1 d . A .
C34 C -0.5815(5) 0.7395(2) -0.2188(4) 0.0229(12) Uani 1 1 d . . .
H34A H -0.6000 0.7322 -0.1599 0.028 Uiso 1 1 calc R A .
H34B H -0.5760 0.7736 -0.2236 0.028 Uiso 1 1 calc R . .
O1 O 0.0569(3) -0.00715(14) -0.1574(3) 0.0251(9) Uani 1 1 d . . .
O2 O 0.1066(3) 0.08236(15) -0.0826(3) 0.0292(10) Uani 1 1 d . . .
O3 O -0.0893(3) 0.07647(15) 0.0146(3) 0.0273(9) Uani 1 1 d . . .
O4 O -0.2693(4) 0.62768(16) -0.0314(3) 0.0363(11) Uani 1 1 d . A .
O5 O -0.3463(6) 0.5723(2) -0.1473(5) 0.0276(15) Uani 0.67 1 d P A 1
O6 O -0.1600(5) 0.6011(2) -0.1424(4) 0.0542(15) Uani 1 1 d . A .
O7 O -0.1611(4) 0.62151(16) -0.7077(3) 0.0330(10) Uani 1 1 d . . .
O8 O -0.0070(3) 0.64767(14) -0.6007(3) 0.0260(9) Uani 1 1 d . . .
O9 O -0.1323(3) 0.58634(14) -0.5618(3) 0.0279(10) Uani 1 1 d . . .
O10 O -0.6107(4) 0.60943(18) -0.8092(4) 0.0439(13) Uani 1 1 d . . .
O11 O -0.8090(4) 0.62900(16) -0.8218(3) 0.0368(11) Uani 1 1 d . . .
O12 O -0.7228(3) 0.58027(14) -0.7021(3) 0.0298(10) Uani 1 1 d . . .
O13 O -1.0099(3) 0.62657(15) -0.3104(3) 0.0291(10) Uani 1 1 d . . .
O14 O -0.8434(4) 0.59593(16) -0.2198(3) 0.0352(11) Uani 1 1 d . . .
O15 O -0.8800(3) 0.57636(14) -0.3761(3) 0.0275(9) Uani 1 1 d . . .
O16 O -0.4363(3) 0.77826(15) -0.3274(3) 0.0301(10) Uani 1 1 d . . .
H16A H -0.3934 0.7862 -0.3625 0.045 Uiso 1 1 calc R . .
O17 O -0.3584(4) 0.79056(16) -0.4826(3) 0.0323(10) Uani 1 1 d . A .
H17 H -0.4065 0.7832 -0.4514 0.048 Uiso 1 1 calc R . .
O18 O -0.5914(3) 0.79199(15) -0.5565(3) 0.0286(10) Uani 1 1 d . A .
H18A H -0.6239 0.7939 -0.5124 0.043 Uiso 1 1 calc R . .
O19 O -0.6516(3) 0.78405(13) -0.3920(3) 0.0241(9) Uani 1 1 d . A .
H19 H -0.5866 0.7849 -0.3676 0.036 Uiso 1 1 calc R . .
O20 O -0.9016(4) 0.48011(15) -0.7826(3) 0.0321(10) Uani 1 1 d . . .
O21 O -0.6692(3) 0.48465(15) -0.7076(3) 0.0291(10) Uani 1 1 d . . .
O22 O -0.9529(4) 0.57188(15) -0.7424(3) 0.0302(10) Uani 1 1 d . . .
O23 O -1.0061(4) 0.50752(15) -0.6093(3) 0.0313(10) Uani 1 1 d . . .
O24 O -0.6918(4) 0.50985(15) -0.5291(3) 0.0279(9) Uani 1 1 d . . .
O25 O -0.8364(3) 0.43832(14) -0.6106(3) 0.0262(9) Uani 1 1 d . . .
O26 O -0.8495(3) 0.58042(14) -0.5523(3) 0.0254(9) Uani 1 1 d . . .
O100 O -0.5665(7) 0.1271(2) 0.5752(4) 0.076(2) Uani 1 1 d . . .
O101 O -0.1589(16) 0.4490(9) 0.9658(10) 0.080(8) Uani 0.33 1 d P . .
O102 O -0.3532(11) 0.3568(8) 0.0169(9) 0.109(7) Uani 0.50 1 d P . .
O103 O -0.3252(10) 0.6310(6) 0.1390(7) 0.078(5) Uani 0.50 1 d P . .
O104 O -0.9473(12) 0.3885(4) -0.0706(10) 0.077(5) Uani 0.50 1 d P . .
O105 O -0.4891(17) 0.6994(8) -0.9119(14) 0.074(6) Uani 0.33 1 d P . .
O106 O -0.240(3) 0.5773(8) 0.1304(14) 0.106(10) Uani 0.33 1 d P . .
O107 O -1.0315(11) 0.5159(4) -0.9202(8) 0.060(3) Uiso 0.50 1 d P . .
O200 O -0.302(2) 0.5163(9) 0.0531(18) 0.097(8) Uani 0.33 1 d P . 2
O201 O -0.600(3) 0.4666(8) -0.1098(14) 0.094(8) Uani 0.33 1 d P . 2
O202 O -0.4721(18) 0.5703(9) 0.0949(13) 0.075(6) Uani 0.33 1 d P . 2
O203 O -0.623(2) 0.5689(7) -0.0874(12) 0.075(7) Uani 0.33 1 d P . 2
O204 O -0.4760(15) 0.4452(5) 0.0538(12) 0.044(4) Uani 0.33 1 d P . 2
O205 O -0.6416(18) 0.5109(8) 0.0611(13) 0.049(5) Uani 0.33 1 d P . 2
O206 O -0.405(2) 0.5778(7) -0.0998(19) 0.091(9) Uani 0.33 1 d P . 2
O207 O -0.375(3) 0.4757(8) -0.1050(19) 0.078(9) Uani 0.33 1 d P . 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'
O O 0.0106 0.0060 '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'
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
Y2 Y2 O204 142.1(8) 3_465 3_465
Y2 Y2 O205 96.0(7) 3_465 3_465
O204 Y2 O205 118.8(9) 3_465 3_465
Y2 Y2 O201 81.7(8) 3_465 3_465
O204 Y2 O201 108.2(10) 3_465 3_465
O205 Y2 O201 94.4(10) 3_465 3_465
Y2 Y2 O202 99.2(7) 3_465 .
O204 Y2 O202 75.4(10) 3_465 .
O205 Y2 O202 122.8(9) 3_465 .
O201 Y2 O202 35.5(8) 3_465 .
Y2 Y2 O201 67.0(7) 3_465 .
O204 Y2 O201 97.1(11) 3_465 .
O205 Y2 O201 89.1(10) 3_465 .
O201 Y2 O201 148.7(3) 3_465 .
O202 Y2 O201 147.2(9) . .
Y2 Y2 O207 94.3(7) 3_465 .
O204 Y2 O207 113.9(10) 3_465 .
O205 Y2 O207 18.2(9) 3_465 .
O201 Y2 O207 112.1(11) 3_465 .
O202 Y2 O207 140.5(10) . .
O201 Y2 O207 71.9(10) . .
Y2 Y2 O204 19.2(5) 3_465 .
O204 Y2 O204 161.3(4) 3_465 .
O205 Y2 O204 78.3(7) 3_465 .
O201 Y2 O204 76.0(8) 3_465 .
O202 Y2 O204 102.6(8) . .
O201 Y2 O204 74.3(8) . .
O207 Y2 O204 79.8(7) . .
Y2 Y2 O203 120.1(6) 3_465 .
O204 Y2 O203 23.5(9) 3_465 .
O205 Y2 O203 131.6(7) 3_465 .
O201 Y2 O203 120.1(8) 3_465 .
O202 Y2 O203 84.6(8) . .
O201 Y2 O203 78.3(8) . .
O207 Y2 O203 119.7(9) . .
O204 Y2 O203 138.8(7) . .
Y2 Y2 O200 93.5(7) 3_465 .
O204 Y2 O200 118.7(10) 3_465 .
O205 Y2 O200 53.0(9) 3_465 .
O201 Y2 O200 42.0(10) 3_465 .
O202 Y2 O200 71.2(9) . .
O201 Y2 O200 136.3(9) . .
O207 Y2 O200 71.1(10) . .
O204 Y2 O200 77.0(8) . .
O203 Y2 O200 141.6(8) . .
Y2 Y2 O205 53.5(5) 3_465 .
O204 Y2 O205 90.8(8) 3_465 .
O205 Y2 O205 149.4(4) 3_465 .
O201 Y2 O205 82.2(10) 3_465 .
O202 Y2 O205 69.2(8) . .
O201 Y2 O205 79.2(9) . .
O207 Y2 O205 143.7(9) . .
O204 Y2 O205 71.4(6) . .
O203 Y2 O205 73.7(7) . .
O200 Y2 O205 121.2(8) . .
Y2 Y2 O206 170.1(8) 3_465 .
O204 Y2 O206 47.5(10) 3_465 .
O205 Y2 O206 74.1(10) 3_465 .
O201 Y2 O206 97.8(10) 3_465 .
O202 Y2 O206 85.7(9) . .
O201 Y2 O206 113.1(9) . .
O207 Y2 O206 76.6(10) . .
O204 Y2 O206 151.2(8) . .
O203 Y2 O206 68.8(8) . .
O200 Y2 O206 79.8(8) . .
O205 Y2 O206 136.4(9) . .
O12 Y1 O20 104.59(17) . .
O12 Y1 O24 89.62(16) . .
O20 Y1 O24 140.97(15) . .
O12 Y1 O26 76.90(15) . .
O20 Y1 O26 146.63(15) . .
O24 Y1 O26 71.56(14) . .
O12 Y1 O23 138.49(15) . .
O20 Y1 O23 84.67(16) . .
O24 Y1 O23 108.56(16) . .
O26 Y1 O23 74.34(14) . .
O12 Y1 O21 72.86(15) . .
O20 Y1 O21 75.56(15) . .
O24 Y1 O21 74.33(15) . .
O26 Y1 O21 133.96(14) . .
O23 Y1 O21 147.18(15) . .
O12 Y1 O25 148.31(14) . .
O20 Y1 O25 75.38(16) . .
O24 Y1 O25 73.95(15) . .
O26 Y1 O25 120.84(15) . .
O23 Y1 O25 73.15(15) . .
O21 Y1 O25 76.62(15) . .
O12 Y1 O22 71.78(15) . .
O20 Y1 O22 71.12(15) . .
O24 Y1 O22 147.38(15) . .
O26 Y1 O22 78.11(15) . .
O23 Y1 O22 73.48(16) . .
O21 Y1 O22 122.23(16) . .
O25 Y1 O22 134.19(15) . .
O5 S1 O4 119.3(4) . .
O5 S1 O6 109.2(4) . .
O4 S1 O6 108.6(3) . .
O5 S1 C10 105.4(4) . .
O4 S1 C10 107.8(3) . .
O6 S1 C10 105.7(4) . .
O5 S1 O206 35.2(9) . .
O4 S1 O206 87.4(9) . .
O6 S1 O206 138.9(9) . .
C10 S1 O206 104.6(7) . .
O7 S2 O8 112.3(3) . .
O7 S2 O9 111.6(3) . .
O8 S2 O9 111.8(3) . .
O7 S2 C17 107.7(3) . .
O8 S2 C17 105.1(2) . .
O9 S2 C17 107.9(2) . .
O10 S3 O11 114.5(3) . .
O10 S3 O12 110.7(3) . .
O11 S3 O12 111.1(3) . .
O10 S3 C24 106.1(3) . .
O11 S3 C24 107.6(3) . .
O12 S3 C24 106.4(3) . .
O14 S4 O13 113.5(3) . .
O14 S4 O15 111.6(3) . .
O13 S4 O15 111.6(3) . .
O14 S4 C31 105.9(3) . .
O13 S4 C31 106.9(3) . .
O15 S4 C31 106.8(3) . .
O3 C1 C2 110.1(5) . 3
O1 C2 C1 109.0(5) . 3
O3 C3 C4 114.8(5) . .
O2 C4 C3 113.1(5) . .
O2 C5 C6 107.4(5) . .
O1 C6 C5 109.2(5) . .
O16 C7 C8 115.8(5) . .
O16 C7 C12 121.3(6) . .
C8 C7 C12 122.8(6) . .
C9 C8 C7 118.6(5) . .
C9 C8 C34 120.1(6) . .
C7 C8 C34 121.3(5) . .
C8 C9 C10 119.9(6) . .
C11 C10 C9 120.8(6) . .
C11 C10 S1 120.0(5) . .
C9 C10 S1 118.9(6) . .
C12 C11 C10 120.7(6) . .
C11 C12 C7 117.2(6) . .
C11 C12 C13 119.5(6) . .
C7 C12 C13 123.2(6) . .
C15 C13 C12 114.7(5) . .
C19 C14 O17 121.7(5) . .
C19 C14 C15 122.8(5) . .
O17 C14 C15 115.5(5) . .
C16 C15 C14 118.0(5) . .
C16 C15 C13 120.7(6) . .
C14 C15 C13 121.2(5) . .
C15 C16 C17 120.0(5) . .
C18 C17 C16 120.4(5) . .
C18 C17 S2 121.1(4) . .
C16 C17 S2 118.3(4) . .
C17 C18 C19 121.1(5) . .
C14 C19 C18 117.5(5) . .
C14 C19 C20 122.8(5) . .
C18 C19 C20 119.6(5) . .
C22 C20 C19 109.8(4) . .
O18 C21 C22 116.2(5) . .
O18 C21 C26 122.0(5) . .
C22 C21 C26 121.8(6) . .
C23 C22 C21 118.6(5) . .
C23 C22 C20 119.1(5) . .
C21 C22 C20 122.3(5) . .
C24 C23 C22 121.0(6) . .
C23 C24 C25 120.0(6) . .
C23 C24 S3 119.7(5) . .
C25 C24 S3 120.2(5) . .
C26 C25 C24 121.0(5) . .
C25 C26 C21 117.6(5) . .
C25 C26 C27 120.1(5) . .
C21 C26 C27 122.3(5) . .
C26 C27 C29 113.4(4) . .
O19 C28 C33 121.8(5) . .
O19 C28 C29 116.3(5) . .
C33 C28 C29 121.8(5) . .
C30 C29 C28 118.4(5) . .
C30 C29 C27 120.2(5) . .
C28 C29 C27 121.3(5) . .
C29 C30 C31 120.5(5) . .
C32 C31 C30 120.3(5) . .
C32 C31 S4 120.6(4) . .
C30 C31 S4 119.2(4) . .
C31 C32 C33 120.5(5) . .
C28 C33 C32 118.4(5) . .
C28 C33 C34 122.8(5) . .
C32 C33 C34 118.6(5) . .
C33 C34 C8 112.0(5) . .
C6 O1 C2 111.6(5) . .
C4 O2 C5 112.4(5) . .
C3 O3 C1 112.7(5) . .
S3 O12 Y1 152.1(3) . .
O201 O200 Y2 62.5(12) 3_465 .
O201 O200 Y2 58.3(12) 3_465 3_465
Y2 O200 Y2 26.6(3) . 3_465
O202 O201 O200 129(2) 3_465 3_465
O202 O201 Y2 77.7(14) 3_465 3_465
O200 O201 Y2 75.5(12) 3_465 3_465
O202 O201 Y2 93.6(16) 3_465 .
O200 O201 Y2 85.0(12) 3_465 .
Y2 O201 Y2 31.3(3) 3_465 .
O201 O202 Y2 66.7(11) 3_465 .
O201 O202 Y2 56.8(13) 3_465 3_465
Y2 O202 Y2 25.8(3) . 3_465
O204 O203 Y2 22.4(8) 3_465 .
Y2 O204 O203 134.1(16) 3_465 3_465
Y2 O204 O206 101.9(12) 3_465 3_465
O203 O204 O206 118.3(16) 3_465 3_465
Y2 O204 Y2 18.7(4) 3_465 .
O203 O204 Y2 116.7(13) 3_465 .
O206 O204 Y2 120.6(11) 3_465 .
O207 O205 Y2 111(3) 3_465 3_465
O207 O205 Y2 106(3) 3_465 .
Y2 O205 Y2 30.6(4) 3_465 .
O204 O206 S1 165.2(19) 3_465 .
O204 O206 Y2 30.6(7) 3_465 .
S1 O206 Y2 148.5(11) . .
O205 O207 Y2 51(3) 3_465 .
O205 O207 Y2 58(3) 3_465 3_465
Y2 O207 Y2 26.7(3) . 3_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y2 Y2 1.210(5) 3_465
Y2 O204 1.238(17) 3_465
Y2 O205 1.91(2) 3_465
Y2 O201 2.14(2) 3_465
Y2 O202 2.279(19) .
Y2 O201 2.30(2) .
Y2 O207 2.31(2) .
Y2 O204 2.315(17) .
Y2 O203 2.33(3) .
Y2 O200 2.34(3) .
Y2 O205 2.37(2) .
Y2 O206 2.38(2) .
Y1 O12 2.308(4) .
Y1 O20 2.324(4) .
Y1 O24 2.340(4) .
Y1 O26 2.350(4) .
Y1 O23 2.361(4) .
Y1 O21 2.373(4) .
Y1 O25 2.383(4) .
Y1 O22 2.405(4) .
S1 O5 1.401(7) .
S1 O4 1.429(5) .
S1 O6 1.511(6) .
S1 C10 1.751(7) .
S1 O206 1.87(2) .
S2 O7 1.448(4) .
S2 O8 1.457(4) .
S2 O9 1.464(4) .
S2 C17 1.765(5) .
S3 O10 1.440(5) .
S3 O11 1.450(5) .
S3 O12 1.464(4) .
S3 C24 1.754(6) .
S4 O14 1.455(5) .
S4 O13 1.457(4) .
S4 O15 1.468(4) .
S4 C31 1.770(6) .
C1 O3 1.419(8) .
C1 C2 1.490(9) 3
C2 O1 1.443(7) .
C2 C1 1.490(10) 3
C3 O3 1.411(7) .
C3 C4 1.518(9) .
C4 O2 1.415(8) .
C5 O2 1.424(8) .
C5 C6 1.493(10) .
C6 O1 1.426(7) .
C7 O16 1.368(7) .
C7 C8 1.387(9) .
C7 C12 1.409(8) .
C8 C9 1.386(9) .
C8 C34 1.526(8) .
C9 C10 1.392(9) .
C10 C11 1.392(10) .
C11 C12 1.388(10) .
C12 C13 1.525(10) .
C13 C15 1.509(9) .
C14 C19 1.381(8) .
C14 O17 1.386(7) .
C14 C15 1.392(9) .
C15 C16 1.386(8) .
C16 C17 1.389(8) .
C17 C18 1.373(8) .
C18 C19 1.389(8) .
C19 C20 1.525(8) .
C20 C22 1.524(8) .
C21 O18 1.369(7) .
C21 C22 1.394(9) .
C21 C26 1.411(8) .
C22 C23 1.383(9) .
C23 C24 1.380(8) .
C24 C25 1.394(8) .
C25 C26 1.389(8) .
C26 C27 1.517(8) .
C27 C29 1.526(8) .
C28 O19 1.375(6) .
C28 C33 1.378(8) .
C28 C29 1.407(8) .
C29 C30 1.379(8) .
C30 C31 1.391(8) .
C31 C32 1.381(8) .
C32 C33 1.400(7) .
C33 C34 1.525(8) .
O200 O201 1.62(4) 3_465
O200 Y2 2.70(3) 3_465
O201 O202 1.36(3) 3_465
O201 O200 1.62(4) 3_465
O201 Y2 2.14(2) 3_465
O202 O201 1.36(3) 3_465
O202 Y2 2.75(2) 3_465
O203 O204 1.29(3) 3_465
O204 Y2 1.238(17) 3_465
O204 O203 1.29(3) 3_465
O204 O206 1.80(3) 3_465
O205 O207 0.77(2) 3_465
O205 Y2 1.91(2) 3_465
O206 O204 1.80(3) 3_465
O207 O205 0.77(2) 3_465
O207 Y2 2.68(2) 3_465
