#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018735.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_7018735
loop_
_publ_author_name
'Ling, Irene'
'Alias, Yatimah'
'Skelton, Brian W.'
'Raston, Colin L.'
_publ_section_title
;
 Inclusion controlled lanthanide-imidazolium functionalised carboxylate
 complexation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4884
_journal_page_last               4889
_journal_paper_doi               10.1039/c2dt12410f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
2(C28 H20 O16 S4), C12 H40 N4 O16 Y2, 2(C25 H22 O P), 14(H2 O)
;
_chemical_formula_sum            'C118 H152 N4 O64 P2 S8 Y2'
_chemical_formula_weight         3146.68
_chemical_name_systematic
;
?
;
_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_date             2011-08-04T16:34:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.648(2)
_cell_angle_beta                 95.949(3)
_cell_angle_gamma                91.422(3)
_cell_formula_units_Z            1
_cell_length_a                   13.2709(5)
_cell_length_b                   14.4188(4)
_cell_length_c                   19.2095(6)
_cell_measurement_reflns_used    18378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1267
_cell_measurement_theta_min      3.567
_cell_volume                     3611.3(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0193073329
_diffrn_orient_matrix_UB_12      0.0424831565
_diffrn_orient_matrix_UB_13      0.0212971642
_diffrn_orient_matrix_UB_21      0.0500825548
_diffrn_orient_matrix_UB_22      -0.012533994
_diffrn_orient_matrix_UB_23      -0.0060539011
_diffrn_orient_matrix_UB_31      -0.0037009732
_diffrn_orient_matrix_UB_32      0.0227424685
_diffrn_orient_matrix_UB_33      -0.0303969783
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51016
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            light_brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.61
_refine_diff_density_max         2.212
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         16534
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2929
_refine_ls_wR_factor_ref         0.3171
_reflns_number_gt                9670
_reflns_number_total             16534
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt12410f.txt
_cod_data_source_block           110713a
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               7018735
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 0.52051(6) 0.32895(4) 0.51642(3) 0.0636(3) Uani 1 1 d U . .
O11 O 0.8259(3) 0.4923(3) 0.9417(2) 0.0577(10) Uani 1 1 d . . .
C11 C 0.7438(4) 0.5120(4) 0.8967(3) 0.0424(12) Uani 1 1 d . . .
C12 C 0.7418(4) 0.5986(4) 0.8734(3) 0.0469(13) Uani 1 1 d . A .
C13 C 0.6568(4) 0.6209(4) 0.8322(3) 0.0511(14) Uani 1 1 d . . .
H13 H 0.6542 0.6805 0.8168 0.061 Uiso 1 1 calc R . .
C14 C 0.5740(4) 0.5557(5) 0.8128(3) 0.0497(14) Uani 1 1 d . A .
S1 S 0.46411(13) 0.58435(15) 0.76163(8) 0.0653(5) Uani 1 1 d D . .
O12 O 0.3840(6) 0.5444(10) 0.7852(6) 0.114(4) Uani 0.606(5) 1 d PDU A 1
O13 O 0.4616(7) 0.6935(5) 0.7777(4) 0.081(3) Uani 0.606(5) 1 d PDU A 1
O14 O 0.4828(8) 0.5633(6) 0.6903(4) 0.072(3) Uani 0.606(5) 1 d PDU A 1
O12' O 0.4998(13) 0.6121(11) 0.7014(7) 0.084(5) Uani 0.394(5) 1 d PDU A 2
O13' O 0.4079(11) 0.4850(8) 0.7358(9) 0.096(5) Uani 0.394(5) 1 d PDU A 2
O14' O 0.4052(13) 0.6378(14) 0.8015(7) 0.123(7) Uani 0.394(5) 1 d PDU A 2
C15 C 0.5813(5) 0.4672(5) 0.8345(3) 0.0531(15) Uani 1 1 d . . .
H15 H 0.527 0.422 0.8203 0.064 Uiso 1 1 calc R A .
C16 C 0.6645(4) 0.4444(4) 0.8756(3) 0.0486(14) Uani 1 1 d . A .
C1 C 0.6703(5) 0.3468(4) 0.8987(3) 0.0546(15) Uani 1 1 d . . .
H1A H 0.6941 0.3546 0.9499 0.065 Uiso 1 1 calc R A .
H1B H 0.6013 0.3168 0.8918 0.065 Uiso 1 1 calc R . .
O21 O 1.0049(14) 0.5621(13) 0.9427(5) 0.055(2) Uani 0.606(5) 1 d PD A 1
C21 C 1.0019(9) 0.5913(8) 0.8796(5) 0.036(2) Uani 0.606(5) 1 d PDU A 1
C22 C 1.0859(8) 0.5731(8) 0.8415(4) 0.034(2) Uani 0.606(5) 1 d PD A 1
C23 C 1.0868(10) 0.6085(8) 0.7778(6) 0.048(4) Uani 0.606(5) 1 d PD A 1
H23 H 1.1431 0.5968 0.7515 0.058 Uiso 0.606(5) 1 calc PR A 1
C24 C 1.0082(10) 0.6602(10) 0.7512(6) 0.041(3) Uani 0.606(5) 1 d PD A 1
S2 S 1.0191(3) 0.7079(2) 0.67203(18) 0.0469(8) Uani 0.606(5) 1 d PD A 1
O22 O 1.009(2) 0.6279(18) 0.6095(13) 0.119(8) Uani 0.606(5) 1 d PU A 1
O23 O 0.9322(7) 0.7711(6) 0.6631(4) 0.066(2) Uani 0.606(5) 1 d PU A 1
O24 O 1.1195(7) 0.7601(7) 0.6832(5) 0.074(2) Uani 0.606(5) 1 d PU A 1
C25 C 0.9269(10) 0.6787(12) 0.7911(5) 0.036(3) Uani 0.606(5) 1 d PD A 1
H25 H 0.8745 0.7169 0.7754 0.043 Uiso 0.606(5) 1 calc PR A 1
C26 C 0.9216(14) 0.6419(16) 0.8537(9) 0.037(3) Uani 0.606(5) 1 d PD A 1
O21' O 1.004(2) 0.567(2) 0.9192(10) 0.055(2) Uani 0.394(5) 1 d PD A 2
C21' C 0.9981(15) 0.5999(14) 0.8568(9) 0.036(2) Uani 0.394(5) 1 d PDU A 2
C22' C 1.0743(13) 0.5723(13) 0.8140(7) 0.034(2) Uani 0.394(5) 1 d PD A 2
C23' C 1.0632(14) 0.6021(12) 0.7483(8) 0.043(5) Uani 0.394(5) 1 d PD A 2
H23' H 1.1128 0.5848 0.7169 0.052 Uiso 0.394(5) 1 calc PR A 2
C24' C 0.9844(17) 0.6555(17) 0.7255(10) 0.050(6) Uani 0.394(5) 1 d PD A 2
S2' S 0.9788(6) 0.6972(6) 0.6411(6) 0.083(2) Uani 0.394(5) 1 d PDU A 2
O22' O 0.8878(14) 0.7169(19) 0.6227(13) 0.124(6) Uani 0.394(5) 1 d PU A 2
O23' O 1.054(2) 0.7894(17) 0.6681(14) 0.143(7) Uani 0.394(5) 1 d PU A 2
O24' O 1.035(2) 0.633(3) 0.613(2) 0.098(8) Uani 0.394(5) 1 d PU A 2
C25' C 0.9076(17) 0.676(2) 0.7684(10) 0.036(3) Uani 0.394(5) 1 d PD A 2
H25' H 0.8501 0.7077 0.7519 0.043 Uiso 0.394(5) 1 calc PR A 2
C26' C 0.915(2) 0.650(3) 0.8355(15) 0.037(3) Uani 0.394(5) 1 d PD A 2
C2 C 0.8316(4) 0.6692(4) 0.8911(3) 0.0507(14) Uani 1 1 d . . .
H2A H 0.8096 0.7305 0.8792 0.061 Uiso 0.606(5) 1 calc PR A 1
H2B H 0.852 0.6775 0.9428 0.061 Uiso 0.606(5) 1 calc PR A 1
H2'A H 0.8637 0.6659 0.9395 0.061 Uiso 0.394(5) 1 d PR A 2
H2'B H 0.8071 0.7334 0.8905 0.061 Uiso 0.394(5) 1 d PR A 2
O31 O 1.050(2) 0.392(2) 0.9298(8) 0.054(3) Uani 0.606(5) 1 d PDU A 1
C31 C 1.0995(12) 0.3581(9) 0.8734(6) 0.044(3) Uani 0.606(5) 1 d PDU A 1
C32 C 1.0916(9) 0.2615(9) 0.8507(5) 0.048(3) Uani 0.606(5) 1 d PD A 1
C33 C 1.1458(7) 0.2199(8) 0.7969(5) 0.053(2) Uani 0.606(5) 1 d PD A 1
H33 H 1.1407 0.154 0.7818 0.063 Uiso 0.606(5) 1 calc PR A 1
C34 C 1.2076(8) 0.2769(6) 0.7657(6) 0.050(2) Uani 0.606(5) 1 d PD A 1
S3 S 1.2807(3) 0.2315(3) 0.69729(19) 0.0732(12) Uani 0.606(5) 1 d PD A 1
O32 O 1.2324(7) 0.2625(6) 0.6345(3) 0.077(3) Uani 0.606(5) 1 d PDU A 1
O33 O 1.3843(6) 0.2592(6) 0.7205(4) 0.106(4) Uani 0.606(5) 1 d PDU A 1
O34 O 1.2628(6) 0.1284(5) 0.6895(5) 0.082(3) Uani 0.606(5) 1 d PDU A 1
C35 C 1.2145(8) 0.3735(6) 0.7870(6) 0.049(3) Uani 0.606(5) 1 d PD A 1
H35 H 1.2551 0.4116 0.7638 0.059 Uiso 0.606(5) 1 calc PR A 1
C36 C 1.1626(8) 0.4147(7) 0.8419(6) 0.045(3) Uani 0.606(5) 1 d PD A 1
O31' O 1.055(4) 0.388(4) 0.9097(15) 0.054(3) Uani 0.394(5) 1 d PDU A 2
C31' C 1.094(2) 0.3500(15) 0.8489(10) 0.044(3) Uani 0.394(5) 1 d PDU A 2
C32' C 1.0770(15) 0.2527(15) 0.8292(8) 0.048(3) Uani 0.394(5) 1 d PD A 2
C33' C 1.1192(12) 0.2142(14) 0.7681(8) 0.053(2) Uani 0.394(5) 1 d PD A 2
H33' H 1.1129 0.1481 0.7536 0.063 Uiso 0.394(5) 1 calc PR A 2
C34' C 1.1699(13) 0.2682(10) 0.7278(11) 0.077(6) Uani 0.394(5) 1 d PDU A 2
S3' S 1.2154(6) 0.1983(6) 0.6579(5) 0.109(3) Uani 0.394(5) 1 d PDU A 2
O32' O 1.1422(9) 0.2052(11) 0.5999(7) 0.099(5) Uani 0.394(5) 1 d PDU A 2
O33' O 1.1989(14) 0.0980(10) 0.6769(11) 0.163(8) Uani 0.394(5) 1 d PDU A 2
O34' O 1.3156(8) 0.2104(11) 0.6497(6) 0.088(4) Uani 0.394(5) 1 d PDU A 2
C35' C 1.1837(12) 0.3634(11) 0.7512(8) 0.056(5) Uani 0.394(5) 1 d PD A 2
H35' H 1.2218 0.3997 0.725 0.067 Uiso 0.394(5) 1 calc PR A 2
C36' C 1.1447(13) 0.4088(12) 0.8109(7) 0.049(5) Uani 0.394(5) 1 d PD A 2
C3 C 1.1727(9) 0.5182(8) 0.8683(6) 0.049(2) Uani 0.606(5) 1 d PD A 1
H3A H 1.2363 0.5434 0.8541 0.058 Uiso 0.606(5) 1 calc PR A 1
H3B H 1.1786 0.5281 0.9208 0.058 Uiso 0.606(5) 1 calc PR A 1
C3' C 1.1631(14) 0.5140(12) 0.8342(9) 0.049(2) Uani 0.394(5) 1 d PD A 2
H3'A H 1.1793 0.5261 0.8864 0.058 Uiso 0.394(5) 1 calc PR A 2
H3'B H 1.2229 0.5349 0.813 0.058 Uiso 0.394(5) 1 calc PR A 2
O41 O 0.8709(4) 0.3145(4) 0.9546(2) 0.0685(13) Uani 1 1 d . A .
C41 C 0.8394(5) 0.2700(4) 0.8871(3) 0.0490(14) Uani 1 1 d . . .
C42 C 0.7405(4) 0.2820(4) 0.8583(3) 0.0460(13) Uani 1 1 d . A .
C43 C 0.7058(4) 0.2320(4) 0.7931(3) 0.0417(11) Uani 1 1 d . . .
H43 H 0.6383 0.239 0.7734 0.05 Uiso 1 1 calc R A .
C44 C 0.7679(4) 0.1717(4) 0.7560(3) 0.0447(12) Uani 1 1 d . A .
S4 S 0.72963(14) 0.11008(11) 0.67090(8) 0.0599(5) Uani 1 1 d . . .
O42 O 0.7802(4) 0.1591(5) 0.6222(2) 0.0891(18) Uani 1 1 d . A .
O43 O 0.7656(7) 0.0163(4) 0.6711(3) 0.127(3) Uani 1 1 d . A .
O44 O 0.6215(3) 0.1152(3) 0.6592(2) 0.0555(11) Uani 1 1 d . A .
C45 C 0.8682(5) 0.1621(4) 0.7843(3) 0.0499(13) Uani 1 1 d . . .
H45 H 0.9117 0.1221 0.7584 0.06 Uiso 1 1 calc R A .
C46 C 0.9036(5) 0.2113(4) 0.8506(3) 0.0511(14) Uani 1 1 d . A .
C4 C 1.0158(5) 0.2001(4) 0.8798(4) 0.0651(18) Uani 1 1 d D . .
H4A H 1.0227 0.216 0.932 0.078 Uiso 0.606(5) 1 calc PR A 1
H4B H 1.0329 0.1336 0.8678 0.078 Uiso 0.606(5) 1 calc PR A 1
H4'A H 1.0324 0.1331 0.8761 0.078 Uiso 0.394(5) 1 d PR A 2
H4'B H 1.0299 0.2303 0.9298 0.078 Uiso 0.394(5) 1 d PR A 2
N91 N 0.8948(5) 0.3849(5) 0.6564(5) 0.091(2) Uani 1 1 d U . .
C92 C 0.8595(7) 0.4494(6) 0.6193(4) 0.083(2) Uani 1 1 d U . .
H92 H 0.8821 0.4617 0.5761 0.099 Uiso 1 1 calc R . .
N93 N 0.7866(4) 0.4945(3) 0.6523(2) 0.0548(12) Uani 1 1 d U . .
C94 C 0.7824(6) 0.4563(4) 0.7123(3) 0.0604(16) Uani 1 1 d U . .
H94 H 0.7388 0.4753 0.7476 0.072 Uiso 1 1 calc R . .
C95 C 0.8470(5) 0.3897(5) 0.7145(4) 0.0704(19) Uani 1 1 d U . .
H95 H 0.8579 0.3518 0.7508 0.085 Uiso 1 1 calc R . .
C96 C 0.9748(10) 0.3187(9) 0.6398(9) 0.160(5) Uani 1 1 d U . .
H96A H 0.9692 0.266 0.6662 0.24 Uiso 1 1 calc R . .
H96B H 1.0414 0.3509 0.6533 0.24 Uiso 1 1 calc R . .
H96C H 0.9669 0.2951 0.5889 0.24 Uiso 1 1 calc R . .
C97 C 0.7286(8) 0.5711(5) 0.6301(4) 0.090(3) Uani 1 1 d U . .
H97A H 0.7117 0.612 0.6731 0.108 Uiso 1 1 calc R . .
H97B H 0.7728 0.6089 0.6057 0.108 Uiso 1 1 calc R . .
C98 C 0.6355(7) 0.5463(5) 0.5840(3) 0.0693(19) Uani 1 1 d U . .
O98 O 0.6063(5) 0.4626(3) 0.5715(2) 0.0810(15) Uani 1 1 d U . .
O99 O 0.5920(5) 0.6155(4) 0.5600(3) 0.0849(16) Uani 1 1 d . . .
P1 P 0.68813(10) 0.96767(8) 0.94470(7) 0.0334(3) Uani 1 1 d . . .
C111 C 0.6421(4) 0.8599(3) 0.9694(3) 0.0342(10) Uani 1 1 d . . .
C112 C 0.5515(4) 0.8167(3) 0.9404(2) 0.0330(10) Uani 1 1 d . . .
H112 H 0.5093 0.8454 0.9075 0.04 Uiso 1 1 calc R . .
C113 C 0.5199(4) 0.7312(3) 0.9583(3) 0.0381(11) Uani 1 1 d . . .
H113 H 0.457 0.7016 0.9375 0.046 Uiso 1 1 calc R . .
C114 C 0.5814(4) 0.6898(3) 1.0070(3) 0.0361(11) Uani 1 1 d . . .
C115 C 0.6724(4) 0.7335(3) 1.0380(3) 0.0421(12) Uani 1 1 d . . .
H115 H 0.7142 0.7055 1.0717 0.05 Uiso 1 1 calc R . .
C116 C 0.7017(4) 0.8183(4) 1.0196(3) 0.0431(12) Uani 1 1 d . . .
H116 H 0.7636 0.849 1.0414 0.052 Uiso 1 1 calc R . .
O117 O 0.5450(3) 0.6069(2) 1.0206(2) 0.0439(8) Uani 1 1 d . . .
C117 C 0.6133(4) 0.5552(4) 1.0635(3) 0.0454(12) Uani 1 1 d . . .
H11A H 0.6755 0.5434 1.0408 0.068 Uiso 1 1 calc R . .
H11B H 0.5802 0.4952 1.0681 0.068 Uiso 1 1 calc R . .
H11C H 0.6302 0.5921 1.1107 0.068 Uiso 1 1 calc R . .
C121 C 0.7110(4) 1.0554(3) 1.0220(3) 0.0349(10) Uani 1 1 d . . .
C122 C 0.6786(4) 1.0431(4) 1.0864(3) 0.0412(11) Uani 1 1 d . . .
H122 H 0.6445 0.986 1.0909 0.049 Uiso 1 1 calc R . .
C123 C 0.6957(4) 1.1144(4) 1.1451(3) 0.0503(13) Uani 1 1 d . . .
H123 H 0.674 1.1054 1.1893 0.06 Uiso 1 1 calc R . .
C124 C 0.7448(4) 1.1990(4) 1.1381(3) 0.0478(13) Uani 1 1 d . . .
H124 H 0.7565 1.248 1.1774 0.057 Uiso 1 1 calc R . .
C125 C 0.7762(4) 1.2105(3) 1.0733(3) 0.0462(13) Uani 1 1 d . . .
H125 H 0.8086 1.2683 1.0685 0.055 Uiso 1 1 calc R . .
C126 C 0.7616(4) 1.1406(3) 1.0156(3) 0.0390(11) Uani 1 1 d . . .
H126 H 0.7854 1.1494 0.972 0.047 Uiso 1 1 calc R . .
C131 C 0.5976(4) 1.0062(3) 0.8807(3) 0.0356(10) Uani 1 1 d . . .
C132 C 0.5561(4) 1.0945(3) 0.8930(3) 0.0366(11) Uani 1 1 d . . .
H132 H 0.5742 1.1345 0.9368 0.044 Uiso 1 1 calc R . .
C133 C 0.4886(4) 1.1237(4) 0.8415(3) 0.0435(12) Uani 1 1 d . . .
H133 H 0.4598 1.1834 0.8504 0.052 Uiso 1 1 calc R . .
C134 C 0.4630(5) 1.0670(4) 0.7777(3) 0.0519(14) Uani 1 1 d . . .
H134 H 0.4171 1.0882 0.7427 0.062 Uiso 1 1 calc R . .
C135 C 0.5030(5) 0.9795(5) 0.7638(3) 0.0574(16) Uani 1 1 d . . .
H135 H 0.4846 0.9406 0.7195 0.069 Uiso 1 1 calc R . .
C136 C 0.5720(5) 0.9479(4) 0.8159(3) 0.0494(14) Uani 1 1 d . . .
H136 H 0.6003 0.888 0.8069 0.059 Uiso 1 1 calc R . .
C141 C 0.8069(4) 0.9489(3) 0.9077(3) 0.0381(11) Uani 1 1 d . . .
C142 C 0.8150(5) 0.9503(4) 0.8355(3) 0.0492(14) Uani 1 1 d . . .
H142 H 0.7586 0.9647 0.8049 0.059 Uiso 1 1 calc R . .
C143 C 0.9069(5) 0.9302(4) 0.8100(4) 0.0568(15) Uani 1 1 d . . .
H143 H 0.9136 0.9321 0.7615 0.068 Uiso 1 1 calc R . .
C144 C 0.9894(5) 0.9072(4) 0.8536(4) 0.0542(15) Uani 1 1 d . . .
H144 H 1.0517 0.8933 0.8348 0.065 Uiso 1 1 calc R . .
C145 C 0.9814(5) 0.9044(6) 0.9233(4) 0.0673(19) Uani 1 1 d . . .
H145 H 1.0375 0.8873 0.9529 0.081 Uiso 1 1 calc R . .
C146 C 0.8903(4) 0.9269(5) 0.9515(3) 0.0582(16) Uani 1 1 d . . .
H146 H 0.8855 0.9271 1.0005 0.07 Uiso 1 1 calc R . .
O1 O 0.4832(4) 0.9830(3) 0.5675(2) 0.0690(12) Uani 1 1 d . . .
O2 O 0.3510(4) 0.2288(4) 0.2860(3) 0.0841(15) Uani 1 1 d . . .
O3 O 0.3512(7) 0.7921(4) 0.6910(3) 0.118(2) Uani 1 1 d . . .
O4 O 0.8143(6) 0.4562(6) 0.4476(4) 0.127(3) Uani 1 1 d D . .
O5 O 0.7495(7) 0.8424(5) 0.5997(6) 0.171(4) Uani 1 1 d . . .
O6 O 0.2687(8) 0.9898(7) 0.5686(8) 0.103(4) Uani 0.5 1 d P . .
O7 O 0.8650(7) 1.0024(10) 0.5443(6) 0.095(4) Uani 0.5 1 d P . .
O8 O 0.8266(10) 0.1910(9) 0.4478(7) 0.101(4) Uiso 0.5 1 d P . .
O9 O 0.8923(15) 0.6396(14) 0.4886(11) 0.155(6) Uiso 0.5 1 d P . .
O101 O 0.6860(5) 0.2673(4) 0.5333(3) 0.0903(17) Uani 1 1 d . . .
O102 O 0.5427(5) 0.2788(4) 0.6293(3) 0.0957(19) Uani 1 1 d U . .
O103 O 0.3854(6) 0.2179(4) 0.5172(3) 0.110(2) Uani 1 1 d U . .
O104 O 0.5172(6) 0.2038(3) 0.4202(2) 0.0947(19) Uani 1 1 d U . .
O105 O 0.6182(5) 0.3758(3) 0.4296(2) 0.0760(14) Uani 1 1 d . . .
O106 O 0.4046(4) 0.4068(3) 0.5909(3) 0.0768(14) Uani 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -1 0.1937
-1 1 0 0.2454
-1 -1 0 0.3041
-13 -10 -8 0.2638
1 0 0 0.2523
0 -1 -2 0.3289
0 0 1 0.4472
0 0 -1 0.3493
-17 -6 12 0.3674
6 16 -18 0.2395
2 0 -1 0.2578
-13 15 4 0.2586
0 1 0 0.2763
3 -2 0 0.4185
-2 -20 5 0.4739
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
O99 Y1 O98 101.7(2) 2_666 .
O99 Y1 O103 82.2(2) 2_666 .
O98 Y1 O103 147.1(2) . .
O99 Y1 O104 81.3(2) 2_666 .
O98 Y1 O104 144.3(2) . .
O103 Y1 O104 68.5(2) . .
O99 Y1 O105 75.4(2) 2_666 .
O98 Y1 O105 75.41(17) . .
O103 Y1 O105 135.98(18) . .
O104 Y1 O105 71.01(19) . .
O99 Y1 O102 143.6(2) 2_666 .
O98 Y1 O102 85.3(2) . .
O103 Y1 O102 73.9(2) . .
O104 Y1 O102 113.4(2) . .
O105 Y1 O102 140.1(2) . .
O99 Y1 O106 76.71(19) 2_666 .
O98 Y1 O106 75.32(19) . .
O103 Y1 O106 73.9(2) . .
O104 Y1 O106 138.4(2) . .
O105 Y1 O106 133.94(17) . .
O102 Y1 O106 70.59(17) . .
O99 Y1 O101 145.1(2) 2_666 .
O98 Y1 O101 81.4(2) . .
O103 Y1 O101 114.1(2) . .
O104 Y1 O101 77.1(2) . .
O105 Y1 O101 71.86(18) . .
O102 Y1 O101 70.96(18) . .
O106 Y1 O101 136.18(17) . .
O11 C11 C12 119.1(5) . .
O11 C11 C16 119.5(5) . .
C12 C11 C16 121.4(5) . .
C13 C12 C11 119.2(5) . .
C13 C12 C2 119.2(6) . .
C11 C12 C2 121.6(5) . .
C12 C13 C14 120.4(6) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 118.5(6) . .
C15 C14 S1 120.8(5) . .
C13 C14 S1 120.7(5) . .
O14' S1 O12' 122.2(9) . .
O12 S1 O14 120.9(6) . .
O12 S1 O13 110.5(6) . .
O14 S1 O13 105.7(5) . .
O14' S1 O13' 108.6(8) . .
O12' S1 O13' 106.0(7) . .
O14' S1 C14 111.0(7) . .
O12 S1 C14 107.2(5) . .
O12' S1 C14 104.7(8) . .
O14 S1 C14 106.5(5) . .
O13 S1 C14 104.9(4) . .
O13' S1 C14 102.5(6) . .
C16 C15 C14 121.8(5) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C15 C16 C11 118.6(6) . .
C15 C16 C1 120.6(5) . .
C11 C16 C1 120.8(6) . .
C42 C1 C16 113.6(4) . .
C42 C1 H1A 108.9 . .
C16 C1 H1A 108.9 . .
C42 C1 H1B 108.8 . .
C16 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
O21 C21 C26 122.0(11) . .
O21 C21 C22 117.1(10) . .
C26 C21 C22 120.8(9) . .
C23 C22 C21 117.7(9) . .
C23 C22 C3 120.8(9) . .
C21 C22 C3 121.5(8) . .
C22 C23 C24 122.7(12) . .
C22 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
C23 C24 C25 118.2(12) . .
C23 C24 S2 119.5(10) . .
C25 C24 S2 122.2(10) . .
O24 S2 O23 112.5(6) . .
O24 S2 O22 114.0(11) . .
O23 S2 O22 108.5(12) . .
O24 S2 C24 105.7(6) . .
O23 S2 C24 107.1(5) . .
O22 S2 C24 108.9(13) . .
C26 C25 C24 120.8(14) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C25 C26 C21 119.7(13) . .
C25 C26 C2 114.7(10) . .
C21 C26 C2 125.3(10) . .
O21' C21' C26' 120(2) . .
O21' C21' C22' 115.6(18) . .
C26' C21' C22' 123.8(18) . .
C23' C22' C21' 114.5(15) . .
C23' C22' C3' 120.4(15) . .
C21' C22' C3' 125.1(14) . .
C24' C23' C22' 124.2(18) . .
C24' C23' H23' 117.9 . .
C22' C23' H23' 117.9 . .
C25' C24' C23' 119(2) . .
C25' C24' S2' 119.6(15) . .
C23' C24' S2' 121.7(16) . .
O22' S2' O24' 130(2) . .
O22' S2' O23' 113.4(17) . .
O24' S2' O23' 106(2) . .
O22' S2' C24' 109.0(11) . .
O24' S2' C24' 95(2) . .
O23' S2' C24' 96.3(13) . .
C24' C25' C26' 120(2) . .
C24' C25' H25' 120 . .
C26' C25' H25' 120 . .
C25' C26' C21' 118(2) . .
C25' C26' C2 125.5(17) . .
C21' C26' C2 116.0(17) . .
C26 C2 C12 114.4(11) . .
C12 C2 C26' 112.0(16) . .
C26 C2 H2A 108.7 . .
C12 C2 H2A 108.7 . .
C26 C2 H2B 108.7 . .
C12 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
C12 C2 H2'A 109.3 . .
C26' C2 H2'A 109.5 . .
C12 C2 H2'B 109.3 . .
C26' C2 H2'B 108.8 . .
H2'A C2 H2'B 107.9 . .
O31 C31 C32 117.0(17) . .
O31 C31 C36 122.9(17) . .
C32 C31 C36 119.9(12) . .
C33 C32 C31 121.0(12) . .
C33 C32 C4 118.3(10) . .
C31 C32 C4 120.5(10) . .
C34 C33 C32 118.5(11) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C33 C34 C35 120.9(10) . .
C33 C34 S3 122.3(8) . .
C35 C34 S3 116.8(7) . .
O33 S3 O32 119.2(6) . .
O33 S3 O34 112.0(4) . .
O32 S3 O34 107.8(5) . .
O33 S3 C34 107.6(5) . .
O32 S3 C34 104.8(5) . .
O34 S3 C34 104.2(5) . .
C36 C35 C34 120.7(9) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C31 119.0(10) . .
C35 C36 C3 121.7(9) . .
C31 C36 C3 119.3(10) . .
O31' C31' C36' 119(3) . .
O31' C31' C32' 116(3) . .
C36' C31' C32' 125(2) . .
C33' C32' C31' 115.1(18) . .
C33' C32' C4 128.4(16) . .
C31' C32' C4 116.5(14) . .
C34' C33' C32' 122.8(17) . .
C34' C33' H33' 118.6 . .
C32' C33' H33' 118.6 . .
C35' C34' C33' 118.3(17) . .
C35' C34' S3' 130.6(13) . .
C33' C34' S3' 110.8(12) . .
O34' S3' O32' 118.7(9) . .
O34' S3' O33' 107.7(8) . .
O32' S3' O33' 106.0(9) . .
O34' S3' C34' 117.1(10) . .
O32' S3' C34' 103.5(10) . .
O33' S3' C34' 102.1(10) . .
C34' C35' C36' 123.4(16) . .
C34' C35' H35' 118.3 . .
C36' C35' H35' 118.3 . .
C35' C36' C31' 115.2(18) . .
C35' C36' C3' 120.9(15) . .
C31' C36' C3' 123.8(15) . .
C36 C3 C22 114.3(9) . .
C36 C3 H3A 108.7 . .
C22 C3 H3A 108.7 . .
C36 C3 H3B 108.7 . .
C22 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C22' C3' C36' 114.3(15) . .
C22' C3' H3'A 108.7 . .
C36' C3' H3'A 108.7 . .
C22' C3' H3'B 108.7 . .
C36' C3' H3'B 108.7 . .
H3'A C3' H3'B 107.6 . .
O41 C41 C46 120.1(6) . .
O41 C41 C42 118.5(6) . .
C46 C41 C42 121.3(5) . .
C43 C42 C41 118.9(5) . .
C43 C42 C1 120.0(5) . .
C41 C42 C1 121.1(5) . .
C42 C43 C44 120.9(5) . .
C42 C43 H43 119.6 . .
C44 C43 H43 119.6 . .
C43 C44 C45 119.9(5) . .
C43 C44 S4 122.9(4) . .
C45 C44 S4 117.1(4) . .
O44 S4 O43 114.8(4) . .
O44 S4 O42 111.5(3) . .
O43 S4 O42 111.4(4) . .
O44 S4 C44 106.9(3) . .
O43 S4 C44 105.9(3) . .
O42 S4 C44 105.8(3) . .
C46 C45 C44 119.6(6) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C41 C46 C45 119.3(5) . .
C41 C46 C4 122.5(6) . .
C45 C46 C4 118.1(6) . .
C32 C4 C46 113.7(7) . .
C46 C4 C32' 102.4(9) . .
C32 C4 H4A 108.8 . .
C46 C4 H4A 108.8 . .
C32 C4 H4B 108.8 . .
C46 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C32' C4 H4'A 111.4 . .
C46 C4 H4'A 111.2 . .
C46 C4 H4'B 111.2 . .
C32' C4 H4'B 111.3 . .
H4'A C4 H4'B 109.2 . .
C92 N91 C95 108.5(6) . .
C92 N91 C96 127.6(9) . .
C95 N91 C96 123.8(9) . .
N91 C92 N93 109.0(6) . .
N91 C92 H92 125.5 . .
N93 C92 H92 125.5 . .
C92 N93 C94 105.1(6) . .
C92 N93 C97 127.2(7) . .
C94 N93 C97 127.6(6) . .
C95 C94 N93 110.1(6) . .
C95 C94 H94 124.9 . .
N93 C94 H94 124.9 . .
C94 C95 N91 107.2(6) . .
C94 C95 H95 126.4 . .
N91 C95 H95 126.4 . .
N91 C96 H96A 109.5 . .
N91 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
N91 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C98 C97 N93 117.1(6) . .
C98 C97 H97A 108 . .
N93 C97 H97A 108 . .
C98 C97 H97B 108 . .
N93 C97 H97B 108 . .
H97A C97 H97B 107.3 . .
O98 C98 O99 127.0(7) . .
O98 C98 C97 118.1(6) . .
O99 C98 C97 114.9(6) . .
C98 O98 Y1 159.5(5) . .
C98 O99 Y1 150.7(5) . 2_666
C131 P1 C121 110.4(2) . .
C131 P1 C111 110.0(2) . .
C121 P1 C111 109.5(2) . .
C131 P1 C141 109.5(2) . .
C121 P1 C141 107.8(2) . .
C111 P1 C141 109.6(2) . .
C112 C111 C116 118.7(4) . .
C112 C111 P1 122.4(4) . .
C116 C111 P1 118.9(4) . .
C111 C112 C113 121.1(5) . .
C111 C112 H112 119.5 . .
C113 C112 H112 119.5 . .
C114 C113 C112 119.3(4) . .
C114 C113 H113 120.3 . .
C112 C113 H113 120.3 . .
O117 C114 C115 124.6(5) . .
O117 C114 C113 115.1(4) . .
C115 C114 C113 120.3(4) . .
C114 C115 C116 119.1(5) . .
C114 C115 H115 120.4 . .
C116 C115 H115 120.4 . .
C115 C116 C111 121.4(5) . .
C115 C116 H116 119.3 . .
C111 C116 H116 119.3 . .
C114 O117 C117 116.6(4) . .
O117 C117 H11A 109.5 . .
O117 C117 H11B 109.5 . .
H11A C117 H11B 109.5 . .
O117 C117 H11C 109.5 . .
H11A C117 H11C 109.5 . .
H11B C117 H11C 109.5 . .
C122 C121 C126 119.5(4) . .
C122 C121 P1 122.3(4) . .
C126 C121 P1 118.2(4) . .
C121 C122 C123 120.5(5) . .
C121 C122 H122 119.7 . .
C123 C122 H122 119.7 . .
C124 C123 C122 119.6(5) . .
C124 C123 H123 120.2 . .
C122 C123 H123 120.2 . .
C125 C124 C123 119.2(5) . .
C125 C124 H124 120.4 . .
C123 C124 H124 120.4 . .
C126 C125 C124 121.9(5) . .
C126 C125 H125 119.1 . .
C124 C125 H125 119.1 . .
C125 C126 C121 119.3(5) . .
C125 C126 H126 120.4 . .
C121 C126 H126 120.4 . .
C132 C131 C136 119.9(5) . .
C132 C131 P1 121.3(4) . .
C136 C131 P1 118.7(4) . .
C133 C132 C131 120.0(5) . .
C133 C132 H132 120 . .
C131 C132 H132 120 . .
C134 C133 C132 120.5(5) . .
C134 C133 H133 119.8 . .
C132 C133 H133 119.8 . .
C133 C134 C135 120.9(6) . .
C133 C134 H134 119.6 . .
C135 C134 H134 119.6 . .
C134 C135 C136 119.6(5) . .
C134 C135 H135 120.2 . .
C136 C135 H135 120.2 . .
C131 C136 C135 119.1(5) . .
C131 C136 H136 120.5 . .
C135 C136 H136 120.5 . .
C146 C141 C142 119.8(5) . .
C146 C141 P1 118.5(4) . .
C142 C141 P1 121.6(4) . .
C143 C142 C141 118.5(6) . .
C143 C142 H142 120.7 . .
C141 C142 H142 120.7 . .
C142 C143 C144 121.5(6) . .
C142 C143 H143 119.2 . .
C144 C143 H143 119.2 . .
C145 C144 C143 120.1(5) . .
C145 C144 H144 120 . .
C143 C144 H144 120 . .
C144 C145 C146 120.0(6) . .
C144 C145 H145 120 . .
C146 C145 H145 120 . .
C141 C146 C145 120.0(6) . .
C141 C146 H146 120 . .
C145 C146 H146 120 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O99 2.233(5) 2_666
Y1 O98 2.271(5) .
Y1 O103 2.376(6) .
Y1 O104 2.377(4) .
Y1 O105 2.379(5) .
Y1 O102 2.380(5) .
Y1 O106 2.395(5) .
Y1 O101 2.399(6) .
O11 C11 1.382(7) .
C11 C12 1.390(8) .
C11 C16 1.402(8) .
C12 C13 1.381(9) .
C12 C2 1.524(8) .
C13 C14 1.411(8) .
C13 H13 0.95 .
C14 C15 1.403(9) .
C14 S1 1.766(6) .
S1 O14' 1.330(11) .
S1 O12 1.347(7) .
S1 O12' 1.401(10) .
S1 O14 1.407(6) .
S1 O13 1.560(7) .
S1 O13' 1.585(11) .
C15 C16 1.365(9) .
C15 H15 0.95 .
C16 C1 1.539(9) .
C1 C42 1.523(8) .
C1 H1A 0.99 .
C1 H1B 0.99 .
O21 C21 1.340(9) .
C21 C26 1.399(9) .
C21 C22 1.403(8) .
C22 C23 1.395(9) .
C22 C3 1.505(13) .
C23 C24 1.395(9) .
C23 H23 0.95 .
C24 C25 1.396(9) .
C24 S2 1.779(14) .
S2 O24 1.492(10) .
S2 O23 1.499(10) .
S2 O22 1.528(19) .
C25 C26 1.392(9) .
C25 H25 0.95 .
C26 C2 1.488(17) .
O21' C21' 1.350(13) .
C21' C26' 1.396(10) .
C21' C22' 1.397(10) .
C22' C23' 1.389(10) .
C22' C3' 1.515(17) .
C23' C24' 1.387(10) .
C23' H23' 0.95 .
C24' C25' 1.386(10) .
C24' S2' 1.81(2) .
S2' O22' 1.27(2) .
S2' O24' 1.29(2) .
S2' O23' 1.63(2) .
C25' C26' 1.391(10) .
C25' H25' 0.95 .
C26' C2 1.61(3) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C2 H2'A 0.99 .
C2 H2'B 0.99 .
O31 C31 1.354(13) .
C31 C32 1.394(9) .
C31 C36 1.398(9) .
C32 C33 1.392(9) .
C32 C4 1.525(16) .
C33 C34 1.386(9) .
C33 H33 0.95 .
C34 C35 1.388(9) .
C34 S3 1.770(10) .
S3 O33 1.428(9) .
S3 O32 1.442(6) .
S3 O34 1.482(8) .
C35 C36 1.385(9) .
C35 H35 0.95 .
C36 C3 1.501(12) .
O31' C31' 1.369(18) .
C31' C36' 1.403(10) .
C31' C32' 1.404(10) .
C32' C33' 1.398(10) .
C32' C4 1.591(17) .
C33' C34' 1.387(10) .
C33' H33' 0.95 .
C34' C35' 1.380(10) .
C34' S3' 1.725(17) .
S3' O34' 1.365(11) .
S3' O32' 1.418(12) .
S3' O33' 1.558(13) .
C35' C36' 1.388(10) .
C35' H35' 0.95 .
C36' C3' 1.522(17) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C3' H3'A 0.99 .
C3' H3'B 0.99 .
O41 C41 1.375(7) .
C41 C46 1.385(9) .
C41 C42 1.396(8) .
C42 C43 1.375(8) .
C43 C44 1.384(8) .
C43 H43 0.95 .
C44 C45 1.404(8) .
C44 S4 1.757(6) .
S4 O44 1.434(5) .
S4 O43 1.446(5) .
S4 O42 1.460(6) .
C45 C46 1.390(8) .
C45 H45 0.95 .
C46 C4 1.557(9) .
C4 H4A 0.99 .
C4 H4B 0.99 .
C4 H4'A 0.99 .
C4 H4'B 0.99 .
N91 C92 1.321(11) .
N91 C95 1.333(10) .
N91 C96 1.472(12) .
C92 N93 1.340(9) .
C92 H92 0.95 .
N93 C94 1.355(7) .
N93 C97 1.454(8) .
C94 C95 1.306(9) .
C94 H94 0.95 .
C95 H95 0.95 .
C96 H96A 0.98 .
C96 H96B 0.98 .
C96 H96C 0.98 .
C97 C98 1.447(11) .
C97 H97A 0.99 .
C97 H97B 0.99 .
C98 O98 1.238(8) .
C98 O99 1.286(8) .
O99 Y1 2.233(5) 2_666
P1 C131 1.788(5) .
P1 C121 1.794(5) .
P1 C111 1.803(5) .
P1 C141 1.805(5) .
C111 C112 1.365(7) .
C111 C116 1.396(7) .
C112 C113 1.396(6) .
C112 H112 0.95 .
C113 C114 1.389(7) .
C113 H113 0.95 .
C114 O117 1.349(5) .
C114 C115 1.381(8) .
C115 C116 1.382(7) .
C115 H115 0.95 .
C116 H116 0.95 .
O117 C117 1.458(6) .
C117 H11A 0.98 .
C117 H11B 0.98 .
C117 H11C 0.98 .
C121 C122 1.387(7) .
C121 C126 1.412(7) .
C122 C123 1.402(7) .
C122 H122 0.95 .
C123 C124 1.399(8) .
C123 H123 0.95 .
C124 C125 1.384(8) .
C124 H124 0.95 .
C125 C126 1.375(7) .
C125 H125 0.95 .
C126 H126 0.95 .
C131 C132 1.397(7) .
C131 C136 1.398(7) .
C132 C133 1.386(8) .
C132 H132 0.95 .
C133 C134 1.373(8) .
C133 H133 0.95 .
C134 C135 1.381(9) .
C134 H134 0.95 .
C135 C136 1.419(9) .
C135 H135 0.95 .
C136 H136 0.95 .
C141 C146 1.393(8) .
C141 C142 1.405(8) .
C142 C143 1.382(8) .
C142 H142 0.95 .
C143 C144 1.386(9) .
C143 H143 0.95 .
C144 C145 1.361(10) .
C144 H144 0.95 .
C145 C146 1.400(9) .
C145 H145 0.95 .
C146 H146 0.95 .
