# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ydad4m
_database_code_depnum_ccdc_archive 'CCDC 1024799'
_audit_update_record             
;
2014-09-17 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H83 N2 O2 Si Y'
_chemical_formula_weight         909.22

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'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9646(10)
_cell_length_b                   19.4922(19)
_cell_length_c                   26.587(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5164.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9005
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      30.17

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_T_max  0.8322
_exptl_absorpt_process_details   'SADABS 2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55461
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10068
_reflns_number_gt                9572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+1.8410P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.207(3)
_refine_ls_number_reflns         10068
_refine_ls_number_parameters     556
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.109595(16) 0.967310(8) 0.245033(6) 0.01522(3) Uani 1 1 d . . .
Si1 Si 0.32066(6) 1.13094(3) 0.23677(2) 0.02692(13) Uani 1 1 d . . .
O1 O -0.07908(14) 0.96417(8) 0.18963(5) 0.0332(4) Uani 1 1 d . . .
O2 O -0.08015(14) 0.95463(8) 0.29833(5) 0.0307(4) Uani 1 1 d . . .
N1 N 0.22387(16) 0.89948(8) 0.19562(6) 0.0176(3) Uani 1 1 d . . .
N2 N 0.22361(17) 0.90915(8) 0.30152(6) 0.0212(4) Uani 1 1 d . . .
C1 C 0.34303(18) 0.88789(9) 0.22405(7) 0.0172(4) Uani 1 1 d . . .
C2 C 0.34302(18) 0.89218(9) 0.27517(7) 0.0175(4) Uani 1 1 d . . .
C3 C 0.4713(2) 0.87956(11) 0.19410(7) 0.0242(5) Uani 1 1 d . . .
H3A H 0.5454 0.8685 0.2170 0.036 Uiso 1 1 calc R . .
H3B H 0.4913 0.9224 0.1764 0.036 Uiso 1 1 calc R . .
H3C H 0.4603 0.8424 0.1696 0.036 Uiso 1 1 calc R . .
C4 C 0.4723(2) 0.88896(11) 0.30500(7) 0.0240(5) Uani 1 1 d . . .
H4A H 0.5289 0.8519 0.2919 0.036 Uiso 1 1 calc R . .
H4B H 0.4518 0.8802 0.3405 0.036 Uiso 1 1 calc R . .
H4C H 0.5201 0.9327 0.3019 0.036 Uiso 1 1 calc R . .
C5 C 0.21394(18) 0.87152(11) 0.14671(7) 0.0202(4) Uani 1 1 d . . .
C6 C 0.2155(2) 0.91427(12) 0.10386(7) 0.0260(5) Uani 1 1 d . . .
C7 C 0.1931(2) 0.88547(14) 0.05664(8) 0.0363(6) Uani 1 1 d . . .
H7A H 0.1919 0.9144 0.0279 0.044 Uiso 1 1 calc R . .
C8 C 0.1726(2) 0.81612(14) 0.05056(8) 0.0390(6) Uani 1 1 d . . .
H8A H 0.1580 0.7974 0.0180 0.047 Uiso 1 1 calc R . .
C9 C 0.1736(2) 0.77413(13) 0.09239(9) 0.0353(6) Uani 1 1 d . . .
H9A H 0.1597 0.7262 0.0883 0.042 Uiso 1 1 calc R . .
C10 C 0.1945(2) 0.80044(10) 0.14013(7) 0.0242(5) Uani 1 1 d . . .
C11 C 0.2463(2) 0.99015(12) 0.10714(8) 0.0322(5) Uani 1 1 d . . .
H11A H 0.2567 1.0022 0.1435 0.039 Uiso 1 1 calc R . .
C12 C 0.1327(2) 1.03388(14) 0.08577(10) 0.0470(6) Uani 1 1 d . . .
H12A H 0.0501 1.0250 0.1047 0.071 Uiso 1 1 calc R . .
H12B H 0.1187 1.0222 0.0503 0.071 Uiso 1 1 calc R . .
H12C H 0.1564 1.0825 0.0886 0.071 Uiso 1 1 calc R . .
C13 C 0.3789(3) 1.00705(14) 0.08061(9) 0.0455(6) Uani 1 1 d . . .
H13A H 0.4523 0.9820 0.0969 0.068 Uiso 1 1 calc R . .
H13B H 0.3960 1.0565 0.0828 0.068 Uiso 1 1 calc R . .
H13C H 0.3732 0.9934 0.0452 0.068 Uiso 1 1 calc R . .
C14 C 0.1856(2) 0.75327(10) 0.18577(8) 0.0317(5) Uani 1 1 d . . .
H14A H 0.2306 0.7771 0.2145 0.038 Uiso 1 1 calc R . .
C15 C 0.0396(3) 0.74320(16) 0.19984(11) 0.0569(8) Uani 1 1 d . . .
H15A H -0.0021 0.7879 0.2061 0.085 Uiso 1 1 calc R . .
H15B H 0.0338 0.7151 0.2303 0.085 Uiso 1 1 calc R . .
H15C H -0.0074 0.7201 0.1722 0.085 Uiso 1 1 calc R . .
C16 C 0.2582(4) 0.68491(14) 0.17754(12) 0.0744(11) Uani 1 1 d . . .
H16A H 0.2608 0.6593 0.2092 0.112 Uiso 1 1 calc R . .
H16B H 0.3500 0.6937 0.1660 0.112 Uiso 1 1 calc R . .
H16C H 0.2101 0.6580 0.1521 0.112 Uiso 1 1 calc R . .
C17 C 0.2121(2) 0.89491(10) 0.35366(7) 0.0214(4) Uani 1 1 d . . .
C18 C 0.2253(2) 0.94851(11) 0.38905(8) 0.0279(5) Uani 1 1 d . . .
C19 C 0.2019(2) 0.93464(12) 0.44009(8) 0.0350(6) Uani 1 1 d . . .
H19A H 0.2085 0.9709 0.4638 0.042 Uiso 1 1 calc R . .
C20 C 0.1699(2) 0.87065(13) 0.45655(8) 0.0360(6) Uani 1 1 d . . .
H20A H 0.1544 0.8625 0.4913 0.043 Uiso 1 1 calc R . .
C21 C 0.1601(2) 0.81758(12) 0.42220(8) 0.0289(5) Uani 1 1 d . . .
H21A H 0.1392 0.7727 0.4338 0.035 Uiso 1 1 calc R . .
C22 C 0.1800(2) 0.82839(10) 0.37107(7) 0.0220(4) Uani 1 1 d . . .
C23 C 0.2682(3) 1.02012(12) 0.37474(8) 0.0379(6) Uani 1 1 d . . .
H23A H 0.2758 1.0219 0.3373 0.045 Uiso 1 1 calc R . .
C24 C 0.1670(4) 1.07522(13) 0.39092(11) 0.0601(9) Uani 1 1 d . . .
H24A H 0.0781 1.0638 0.3775 0.090 Uiso 1 1 calc R . .
H24B H 0.1953 1.1199 0.3778 0.090 Uiso 1 1 calc R . .
H24C H 0.1629 1.0771 0.4277 0.090 Uiso 1 1 calc R . .
C25 C 0.4068(3) 1.03624(15) 0.39671(9) 0.0550(7) Uani 1 1 d . . .
H25A H 0.4727 1.0037 0.3833 0.082 Uiso 1 1 calc R . .
H25B H 0.4035 1.0322 0.4334 0.082 Uiso 1 1 calc R . .
H25C H 0.4328 1.0831 0.3874 0.082 Uiso 1 1 calc R . .
C26 C 0.1660(2) 0.76944(10) 0.33453(8) 0.0277(5) Uani 1 1 d . . .
H26A H 0.1470 0.7891 0.3005 0.033 Uiso 1 1 calc R . .
C27 C 0.0508(3) 0.72074(13) 0.34793(11) 0.0446(7) Uani 1 1 d . . .
H27A H -0.0326 0.7470 0.3512 0.067 Uiso 1 1 calc R . .
H27B H 0.0708 0.6977 0.3798 0.067 Uiso 1 1 calc R . .
H27C H 0.0407 0.6864 0.3213 0.067 Uiso 1 1 calc R . .
C28 C 0.2957(3) 0.72830(12) 0.33104(10) 0.0403(6) Uani 1 1 d . . .
H28A H 0.3696 0.7589 0.3217 0.060 Uiso 1 1 calc R . .
H28B H 0.2858 0.6924 0.3055 0.060 Uiso 1 1 calc R . .
H28C H 0.3149 0.7072 0.3637 0.060 Uiso 1 1 calc R . .
C29 C 0.15874(19) 1.08775(9) 0.24639(9) 0.0284(5) Uani 1 1 d . . .
H29A H 0.0976 1.1083 0.2212 0.034 Uiso 1 1 calc R . .
H29B H 0.1267 1.1040 0.2796 0.034 Uiso 1 1 calc R . .
C30 C 0.4666(2) 1.07213(11) 0.24721(12) 0.0420(6) Uani 1 1 d . . .
H30A H 0.4576 1.0317 0.2255 0.063 Uiso 1 1 calc R . .
H30B H 0.4685 1.0576 0.2825 0.063 Uiso 1 1 calc R . .
H30C H 0.5501 1.0962 0.2391 0.063 Uiso 1 1 calc R . .
C31 C 0.3353(3) 1.16369(18) 0.17125(11) 0.0680(9) Uani 1 1 d . . .
H31A H 0.3066 1.1280 0.1476 0.102 Uiso 1 1 calc R . .
H31B H 0.4288 1.1761 0.1644 0.102 Uiso 1 1 calc R . .
H31C H 0.2782 1.2042 0.1672 0.102 Uiso 1 1 calc R . .
C32 C 0.3473(3) 1.20596(15) 0.27919(14) 0.0739(11) Uani 1 1 d . . .
H32A H 0.2742 1.2390 0.2746 0.111 Uiso 1 1 calc R . .
H32B H 0.4330 1.2280 0.2710 0.111 Uiso 1 1 calc R . .
H32C H 0.3488 1.1904 0.3142 0.111 Uiso 1 1 calc R . .
C33 C -0.1887(3) 1.01126(14) 0.19768(10) 0.0470(7) Uani 1 1 d . . .
H33A H -0.1555 1.0551 0.2118 0.056 Uiso 1 1 calc R . .
H33B H -0.2553 0.9914 0.2212 0.056 Uiso 1 1 calc R . .
C34 C -0.2489(3) 1.02218(13) 0.14771(9) 0.0416(6) Uani 1 1 d . . .
H34A H -0.2058 1.0613 0.1303 0.050 Uiso 1 1 calc R . .
H34B H -0.3463 1.0312 0.1505 0.050 Uiso 1 1 calc R . .
C35 C -0.2226(2) 0.95501(12) 0.11967(8) 0.0328(5) Uani 1 1 d . . .
H35A H -0.3075 0.9300 0.1136 0.039 Uiso 1 1 calc R . .
H35B H -0.1783 0.9638 0.0870 0.039 Uiso 1 1 calc R . .
C36 C -0.1313(2) 0.91456(11) 0.15421(8) 0.0259(5) Uani 1 1 d . . .
H36A H -0.1822 0.8782 0.1719 0.031 Uiso 1 1 calc R . .
H36B H -0.0575 0.8930 0.1349 0.031 Uiso 1 1 calc R . .
C37 C -0.1327(2) 0.88676(13) 0.30726(9) 0.0372(6) Uani 1 1 d . . .
H37A H -0.0623 0.8517 0.3018 0.045 Uiso 1 1 calc R . .
H37B H -0.2088 0.8771 0.2844 0.045 Uiso 1 1 calc R . .
C38 C -0.1788(3) 0.8865(2) 0.36157(10) 0.0658(10) Uani 1 1 d . . .
H38A H -0.2676 0.8641 0.3648 0.079 Uiso 1 1 calc R . .
H38B H -0.1136 0.8621 0.3832 0.079 Uiso 1 1 calc R . .
C39 C -0.1870(4) 0.9608(3) 0.37572(12) 0.0872(12) Uani 1 1 d U . .
H39A H -0.2774 0.9720 0.3889 0.105 Uiso 1 1 calc R . .
H39B H -0.1197 0.9719 0.4019 0.105 Uiso 1 1 calc R . .
C40 C -0.1599(4) 0.99975(19) 0.32951(14) 0.0799(11) Uani 1 1 d U . .
H40A H -0.2447 1.0121 0.3124 0.096 Uiso 1 1 calc R . .
H40B H -0.1099 1.0424 0.3372 0.096 Uiso 1 1 calc R . .
C1S C 0.2487(3) 0.63821(16) 0.50470(9) 0.0494(7) Uani 1 1 d . . .
C2S C 0.2896(3) 0.70067(14) 0.52266(9) 0.0430(6) Uani 1 1 d . . .
H2SA H 0.3779 0.7159 0.5150 0.052 Uiso 1 1 calc R . .
C3S C 0.2100(4) 0.74145(16) 0.55066(11) 0.0621(9) Uani 1 1 d . . .
H3SA H 0.2440 0.7837 0.5631 0.074 Uiso 1 1 calc R . .
C4S C 0.0826(4) 0.7229(2) 0.56124(12) 0.0748(10) Uani 1 1 d . . .
H4SA H 0.0261 0.7525 0.5802 0.090 Uiso 1 1 calc R . .
C5S C 0.0358(3) 0.6615(2) 0.54455(14) 0.0808(12) Uani 1 1 d . . .
H5SA H -0.0532 0.6477 0.5525 0.097 Uiso 1 1 calc R . .
C6S C 0.1167(3) 0.61854(18) 0.51595(11) 0.0625(8) Uani 1 1 d . . .
H6SA H 0.0828 0.5760 0.5040 0.075 Uiso 1 1 calc R . .
C7S C 0.3414(4) 0.5935(2) 0.47604(13) 0.0934(13) Uani 1 1 d . . .
H7SA H 0.3852 0.6204 0.4495 0.140 Uiso 1 1 calc R . .
H7SB H 0.2908 0.5557 0.4608 0.140 Uiso 1 1 calc R . .
H7SC H 0.4097 0.5749 0.4988 0.140 Uiso 1 1 calc R . .
C8S C 0.2055(3) 0.63919(16) 0.99576(11) 0.0371(11) Uani 0.429(2) 1 d PG A 1
C9S C 0.0738(3) 0.6477(2) 0.97977(15) 0.0451(11) Uani 0.429(2) 1 d PGD A 1
H9SA H 0.0033 0.6233 0.9959 0.054 Uiso 0.429(2) 1 calc PR A 1
C10S C 0.0451(4) 0.6920(3) 0.94021(17) 0.0699(15) Uani 0.429(2) 1 d PG A 1
H10A H -0.0450 0.6978 0.9293 0.084 Uiso 0.429(2) 1 calc PR A 1
C11S C 0.1481(5) 0.7277(2) 0.91663(14) 0.0576(12) Uani 0.429(2) 1 d PGU A 1
H11B H 0.1285 0.7579 0.8896 0.069 Uiso 0.429(2) 1 calc PR A 1
C12S C 0.2799(4) 0.7192(2) 0.93261(14) 0.0490(13) Uani 0.429(2) 1 d PG A 1
H12D H 0.3503 0.7436 0.9165 0.059 Uiso 0.429(2) 1 calc PR A 1
C13S C 0.3086(3) 0.67491(19) 0.97218(13) 0.0304(9) Uani 0.429(2) 1 d PGD A 1
H13D H 0.3986 0.6691 0.9831 0.036 Uiso 0.429(2) 1 calc PR A 1
C14S C 0.2374(8) 0.5886(3) 1.0376(2) 0.0737(16) Uani 0.429(2) 1 d PD A 1
H14B H 0.1565 0.5803 1.0576 0.111 Uiso 0.429(2) 1 calc PR A 1
H14C H 0.3078 0.6077 1.0592 0.111 Uiso 0.429(2) 1 calc PR A 1
H14D H 0.2686 0.5454 1.0229 0.111 Uiso 0.429(2) 1 calc PR A 1
C8' C 0.2579(3) 0.65315(13) 0.98943(9) 0.0371(11) Uani 0.571(2) 1 d PG A 2
C9' C 0.1204(3) 0.64242(16) 0.99305(11) 0.0451(11) Uani 0.571(2) 1 d PGD A 2
H9'A H 0.0856 0.6129 1.0183 0.054 Uiso 0.571(2) 1 calc PR A 2
C10' C 0.0337(2) 0.6748(2) 0.95966(14) 0.0699(15) Uani 0.571(2) 1 d PG A 2
H10B H -0.0603 0.6675 0.9621 0.084 Uiso 0.571(2) 1 calc PR A 2
C11' C 0.0847(3) 0.71795(19) 0.92266(12) 0.0576(12) Uani 0.571(2) 1 d PGU A 2
H11C H 0.0254 0.7401 0.8998 0.069 Uiso 0.571(2) 1 calc PR A 2
C12' C 0.2222(4) 0.72867(15) 0.91904(10) 0.0490(13) Uani 0.571(2) 1 d PG A 2
H12E H 0.2570 0.7582 0.8938 0.059 Uiso 0.571(2) 1 calc PR A 2
C13' C 0.3089(3) 0.69627(14) 0.95243(10) 0.0304(9) Uani 0.571(2) 1 d PGD A 2
H13E H 0.4029 0.7036 0.9500 0.036 Uiso 0.571(2) 1 calc PR A 2
C14' C 0.3557(6) 0.6186(3) 1.02550(19) 0.0737(16) Uani 0.571(2) 1 d PD A 2
H14E H 0.3069 0.5860 1.0468 0.111 Uiso 0.571(2) 1 calc PR A 2
H14F H 0.3985 0.6534 1.0467 0.111 Uiso 0.571(2) 1 calc PR A 2
H14G H 0.4244 0.5941 1.0062 0.111 Uiso 0.571(2) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 2.1842(16) . ?
Y1 N2 2.1981(16) . ?
Y1 O2 2.3756(14) . ?
Y1 O1 2.3892(14) . ?
Y1 C29 2.3985(18) . ?
Y1 C1 2.8494(18) . ?
Y1 C2 2.8630(19) . ?
Si1 C29 1.838(2) . ?
Si1 C31 1.861(3) . ?
Si1 C32 1.866(3) . ?
Si1 C30 1.873(2) . ?
O1 C33 1.443(3) . ?
O1 C36 1.447(2) . ?
O2 C37 1.442(3) . ?
O2 C40 1.446(3) . ?
N1 C5 1.413(2) . ?
N1 C1 1.426(2) . ?
N2 C17 1.418(2) . ?
N2 C2 1.420(2) . ?
C1 C2 1.362(2) . ?
C1 C3 1.515(3) . ?
C2 C4 1.515(3) . ?
C5 C10 1.410(3) . ?
C5 C6 1.411(3) . ?
C6 C7 1.393(3) . ?
C6 C11 1.513(3) . ?
C7 C8 1.377(4) . ?
C8 C9 1.381(3) . ?
C9 C10 1.385(3) . ?
C10 C14 1.525(3) . ?
C11 C12 1.527(3) . ?
C11 C13 1.534(3) . ?
C14 C15 1.515(4) . ?
C14 C16 1.532(4) . ?
C17 C18 1.412(3) . ?
C17 C22 1.413(3) . ?
C18 C19 1.403(3) . ?
C18 C23 1.509(3) . ?
C19 C20 1.360(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.390(3) . ?
C22 C26 1.511(3) . ?
C23 C25 1.532(4) . ?
C23 C24 1.535(4) . ?
C26 C28 1.524(3) . ?
C26 C27 1.531(3) . ?
C33 C34 1.473(3) . ?
C34 C35 1.529(3) . ?
C35 C36 1.514(3) . ?
C37 C38 1.515(4) . ?
C38 C39 1.499(6) . ?
C39 C40 1.469(5) . ?
C1S C2S 1.370(4) . ?
C1S C6S 1.402(4) . ?
C1S C7S 1.481(4) . ?
C2S C3S 1.347(4) . ?
C3S C4S 1.350(5) . ?
C4S C5S 1.360(6) . ?
C5S C6S 1.389(5) . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.519(6) . ?
C9S C10S 1.3900 . ?
C10S C11S 1.3900 . ?
C11S C12S 1.3900 . ?
C12S C13S 1.3900 . ?
C8' C9' 1.3900 . ?
C8' C13' 1.3900 . ?
C8' C14' 1.524(5) . ?
C9' C10' 1.3900 . ?
C10' C11' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?

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
N1 Y1 N2 80.17(5) . . ?
N1 Y1 O2 135.29(6) . . ?
N2 Y1 O2 87.14(6) . . ?
N1 Y1 O1 91.37(5) . . ?
N2 Y1 O1 144.56(6) . . ?
O2 Y1 O1 74.86(5) . . ?
N1 Y1 C29 119.68(7) . . ?
N2 Y1 C29 112.89(7) . . ?
O2 Y1 C29 104.79(6) . . ?
O1 Y1 C29 101.25(6) . . ?
N1 Y1 C1 29.28(5) . . ?
N2 Y1 C1 55.36(6) . . ?
O2 Y1 C1 135.23(5) . . ?
O1 Y1 C1 120.52(5) . . ?
C29 Y1 C1 111.60(6) . . ?
N1 Y1 C2 55.61(5) . . ?
N2 Y1 C2 28.96(6) . . ?
O2 Y1 C2 115.24(5) . . ?
O1 Y1 C2 143.01(5) . . ?
C29 Y1 C2 109.30(6) . . ?
C1 Y1 C2 27.58(5) . . ?
C29 Si1 C31 110.87(12) . . ?
C29 Si1 C32 113.58(13) . . ?
C31 Si1 C32 106.61(17) . . ?
C29 Si1 C30 112.38(9) . . ?
C31 Si1 C30 106.73(15) . . ?
C32 Si1 C30 106.24(14) . . ?
C33 O1 C36 104.45(16) . . ?
C33 O1 Y1 119.20(13) . . ?
C36 O1 Y1 134.56(12) . . ?
C37 O2 C40 105.3(2) . . ?
C37 O2 Y1 118.85(13) . . ?
C40 O2 Y1 135.70(17) . . ?
C5 N1 C1 119.01(15) . . ?
C5 N1 Y1 138.61(12) . . ?
C1 N1 Y1 102.20(11) . . ?
C17 N2 C2 120.29(16) . . ?
C17 N2 Y1 136.63(13) . . ?
C2 N2 Y1 102.48(11) . . ?
C2 C1 N1 121.29(17) . . ?
C2 C1 C3 122.09(18) . . ?
N1 C1 C3 116.18(15) . . ?
C2 C1 Y1 76.77(12) . . ?
N1 C1 Y1 48.53(8) . . ?
C3 C1 Y1 148.22(13) . . ?
C1 C2 N2 120.46(17) . . ?
C1 C2 C4 121.34(18) . . ?
N2 C2 C4 117.66(15) . . ?
C1 C2 Y1 75.65(12) . . ?
N2 C2 Y1 48.56(9) . . ?
C4 C2 Y1 149.21(13) . . ?
C10 C5 C6 118.79(18) . . ?
C10 C5 N1 120.17(17) . . ?
C6 C5 N1 120.94(18) . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 C11 118.6(2) . . ?
C5 C6 C11 122.20(18) . . ?
C8 C7 C6 121.7(2) . . ?
C7 C8 C9 119.1(2) . . ?
C8 C9 C10 121.3(2) . . ?
C9 C10 C5 119.9(2) . . ?
C9 C10 C14 119.83(19) . . ?
C5 C10 C14 120.12(17) . . ?
C6 C11 C12 111.94(19) . . ?
C6 C11 C13 111.0(2) . . ?
C12 C11 C13 110.36(18) . . ?
C15 C14 C10 109.28(19) . . ?
C15 C14 C16 112.1(2) . . ?
C10 C14 C16 112.5(2) . . ?
C18 C17 C22 118.80(18) . . ?
C18 C17 N2 119.92(18) . . ?
C22 C17 N2 121.19(18) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 C23 117.98(19) . . ?
C17 C18 C23 122.89(18) . . ?
C20 C19 C18 121.8(2) . . ?
C19 C20 C21 119.3(2) . . ?
C20 C21 C22 121.5(2) . . ?
C21 C22 C17 119.45(19) . . ?
C21 C22 C26 120.01(19) . . ?
C17 C22 C26 120.54(17) . . ?
C18 C23 C25 110.4(2) . . ?
C18 C23 C24 113.0(2) . . ?
C25 C23 C24 110.0(2) . . ?
C22 C26 C28 111.14(18) . . ?
C22 C26 C27 113.04(19) . . ?
C28 C26 C27 108.87(19) . . ?
Si1 C29 Y1 128.72(9) . . ?
O1 C33 C34 105.4(2) . . ?
C33 C34 C35 104.3(2) . . ?
C36 C35 C34 104.65(17) . . ?
O1 C36 C35 105.25(16) . . ?
O2 C37 C38 105.6(2) . . ?
C39 C38 C37 104.6(2) . . ?
C40 C39 C38 106.2(3) . . ?
O2 C40 C39 105.5(3) . . ?
C2S C1S C6S 116.6(3) . . ?
C2S C1S C7S 121.1(3) . . ?
C6S C1S C7S 122.3(3) . . ?
C3S C2S C1S 122.8(3) . . ?
C2S C3S C4S 120.7(3) . . ?
C3S C4S C5S 119.4(3) . . ?
C4S C5S C6S 120.7(3) . . ?
C5S C6S C1S 119.8(3) . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 119.9(3) . . ?
C13S C8S C14S 120.0(3) . . ?
C10S C9S C8S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C11S C12S C13S 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C9' C8' C13' 120.0 . . ?
C9' C8' C14' 121.3(3) . . ?
C13' C8' C14' 118.7(3) . . ?
C10' C9' C8' 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C11' C12' C13' 120.0 . . ?
C12' C13' C8' 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ydad3m
_database_code_depnum_ccdc_archive 'CCDC 1024800'
_audit_update_record             
;
2014-09-17 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H94 Li N2 O4 Si2 Y'
_chemical_formula_weight         963.32

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'
Si Si 0.0817 0.0704 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6489(7)
_cell_length_b                   20.3519(11)
_cell_length_c                   24.5922(14)
_cell_angle_alpha                68.1230(10)
_cell_angle_beta                 81.3930(10)
_cell_angle_gamma                76.1440(10)
_cell_volume                     5691.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6357
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47751
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1569
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             22115
_reflns_number_gt                10999
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0357P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22115
_refine_ls_number_parameters     1180
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_restrained_S_all      0.838
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Y1A Y 0.390499(19) 0.799147(12) 0.926726(10) 0.02787(7) Uani 1 1 d . . .
Si1A Si 0.65104(6) 0.65973(4) 0.91118(3) 0.0382(2) Uani 1 1 d U . .
Si2A Si 0.25238(6) 0.99579(4) 0.89267(3) 0.0370(2) Uani 1 1 d . . .
N1A N 0.25568(15) 0.75025(9) 0.92284(8) 0.0272(5) Uani 1 1 d . . .
N2A N 0.35057(15) 0.75054(10) 1.02203(8) 0.0313(6) Uani 1 1 d . . .
C1A C 0.28537(19) 0.68565(12) 0.97128(10) 0.0320(7) Uani 1 1 d . . .
C2A C 0.33213(19) 0.68548(13) 1.01828(10) 0.0322(7) Uani 1 1 d . . .
C3A C 0.2717(2) 0.61612(12) 0.96678(11) 0.0387(8) Uani 1 1 d . . .
H3AA H 0.2835 0.5770 1.0048 0.058 Uiso 1 1 calc R . .
H3AB H 0.3250 0.6043 0.9369 0.058 Uiso 1 1 calc R . .
H3AC H 0.1978 0.6220 0.9558 0.058 Uiso 1 1 calc R . .
C4A C 0.3822(2) 0.61451(13) 1.06374(11) 0.0465(8) Uani 1 1 d . . .
H4AA H 0.3257 0.5965 1.0939 0.070 Uiso 1 1 calc R . .
H4AB H 0.4396 0.6223 1.0821 0.070 Uiso 1 1 calc R . .
H4AC H 0.4137 0.5790 1.0446 0.070 Uiso 1 1 calc R . .
C5A C 0.17521(18) 0.75209(12) 0.88765(10) 0.0278(7) Uani 1 1 d . . .
C6A C 0.20632(19) 0.74259(12) 0.83311(10) 0.0294(7) Uani 1 1 d . . .
C7A C 0.12595(19) 0.74457(12) 0.79979(10) 0.0329(7) Uani 1 1 d . . .
H7AA H 0.1464 0.7383 0.7630 0.039 Uiso 1 1 calc R . .
C8A C 0.0166(2) 0.75539(12) 0.81858(10) 0.0359(7) Uani 1 1 d . . .
H8AA H -0.0371 0.7558 0.7953 0.043 Uiso 1 1 calc R . .
C9A C -0.0134(2) 0.76563(13) 0.87160(11) 0.0382(8) Uani 1 1 d . . .
H9AA H -0.0885 0.7731 0.8845 0.046 Uiso 1 1 calc R . .
C10A C 0.06389(19) 0.76531(12) 0.90660(10) 0.0308(7) Uani 1 1 d . . .
C11A C 0.3250(2) 0.72823(13) 0.81171(11) 0.0369(7) Uani 1 1 d . . .
H11E H 0.3681 0.7077 0.8473 0.044 Uiso 1 1 calc R . .
C12A C 0.3536(2) 0.67239(16) 0.78121(14) 0.0764(10) Uani 1 1 d . . .
H12E H 0.3284 0.6282 0.8067 0.115 Uiso 1 1 calc R . .
H12F H 0.4329 0.6612 0.7733 0.115 Uiso 1 1 calc R . .
H12G H 0.3179 0.6920 0.7441 0.115 Uiso 1 1 calc R . .
C13A C 0.3643(2) 0.79633(15) 0.77253(12) 0.0568(10) Uani 1 1 d . . .
H13C H 0.3530 0.8300 0.7937 0.085 Uiso 1 1 calc R . .
H13D H 0.3231 0.8189 0.7372 0.085 Uiso 1 1 calc R . .
H13E H 0.4421 0.7842 0.7613 0.085 Uiso 1 1 calc R . .
C14A C 0.0270(2) 0.77836(13) 0.96419(10) 0.0346(7) Uani 1 1 d . . .
H14C H 0.0904 0.7881 0.9778 0.042 Uiso 1 1 calc R . .
C15A C -0.0661(2) 0.84359(14) 0.95744(11) 0.0486(9) Uani 1 1 d . . .
H15C H -0.0458 0.8858 0.9256 0.073 Uiso 1 1 calc R . .
H15D H -0.0805 0.8535 0.9942 0.073 Uiso 1 1 calc R . .
H15E H -0.1319 0.8334 0.9482 0.073 Uiso 1 1 calc R . .
C16A C -0.0067(2) 0.71145(14) 1.01168(11) 0.0438(8) Uani 1 1 d . . .
H16C H 0.0554 0.6706 1.0184 0.066 Uiso 1 1 calc R . .
H16D H -0.0672 0.6996 0.9988 0.066 Uiso 1 1 calc R . .
H16E H -0.0300 0.7213 1.0482 0.066 Uiso 1 1 calc R . .
C17A C 0.36279(19) 0.75048(12) 1.07813(10) 0.0302(7) Uani 1 1 d . . .
C18A C 0.2807(2) 0.73736(13) 1.12417(10) 0.0353(7) Uani 1 1 d . . .
C19A C 0.2981(2) 0.73859(13) 1.17826(11) 0.0410(8) Uani 1 1 d . . .
H19C H 0.2429 0.7292 1.2093 0.049 Uiso 1 1 calc R . .
C20A C 0.3940(2) 0.75314(14) 1.18805(11) 0.0439(8) Uani 1 1 d . . .
H20C H 0.4046 0.7538 1.2253 0.053 Uiso 1 1 calc R . .
C21A C 0.4732(2) 0.76657(12) 1.14268(10) 0.0353(7) Uani 1 1 d . . .
H21C H 0.5387 0.7770 1.1491 0.042 Uiso 1 1 calc R . .
C22A C 0.46089(19) 0.76542(12) 1.08824(10) 0.0292(7) Uani 1 1 d . . .
C23A C 0.1684(2) 0.72762(13) 1.11499(11) 0.0381(8) Uani 1 1 d . . .
H23C H 0.1738 0.7211 1.0763 0.046 Uiso 1 1 calc R . .
C24A C 0.0832(2) 0.79544(14) 1.11182(12) 0.0492(9) Uani 1 1 d . . .
H24C H 0.0123 0.7892 1.1052 0.074 Uiso 1 1 calc R . .
H24D H 0.1045 0.8368 1.0794 0.074 Uiso 1 1 calc R . .
H24E H 0.0779 0.8042 1.1488 0.074 Uiso 1 1 calc R . .
C25A C 0.1339(2) 0.66127(14) 1.16186(12) 0.0533(9) Uani 1 1 d . . .
H25C H 0.1893 0.6182 1.1624 0.080 Uiso 1 1 calc R . .
H25D H 0.0639 0.6563 1.1530 0.080 Uiso 1 1 calc R . .
H25E H 0.1264 0.6666 1.2003 0.080 Uiso 1 1 calc R . .
C26A C 0.54804(18) 0.78213(12) 1.03825(10) 0.0319(7) Uani 1 1 d . . .
H26E H 0.5469 0.7521 1.0142 0.038 Uiso 1 1 calc R . .
C27A C 0.5208(2) 0.86155(12) 0.99817(10) 0.0408(8) Uani 1 1 d . . .
H27E H 0.4454 0.8734 0.9871 0.061 Uiso 1 1 calc R . .
H27F H 0.5705 0.8695 0.9628 0.061 Uiso 1 1 calc R . .
H27G H 0.5290 0.8925 1.0191 0.061 Uiso 1 1 calc R . .
C28A C 0.66463(19) 0.76444(14) 1.05754(11) 0.0446(8) Uani 1 1 d . . .
H28E H 0.6811 0.7143 1.0845 0.067 Uiso 1 1 calc R . .
H28F H 0.6708 0.7969 1.0775 0.067 Uiso 1 1 calc R . .
H28G H 0.7164 0.7709 1.0230 0.067 Uiso 1 1 calc R . .
C29A C 0.57357(19) 0.75208(13) 0.89165(11) 0.0364(7) Uani 1 1 d U . .
H29E H 0.5714 0.7695 0.8484 0.044 Uiso 1 1 calc R . .
H29F H 0.6214 0.7792 0.8994 0.044 Uiso 1 1 calc R . .
C30A C 0.7843(2) 0.64888(15) 0.86607(12) 0.0579(9) Uani 1 1 d . . .
H30E H 0.8359 0.6707 0.8764 0.087 Uiso 1 1 calc R . .
H30F H 0.7716 0.6729 0.8242 0.087 Uiso 1 1 calc R . .
H30G H 0.8146 0.5974 0.8742 0.087 Uiso 1 1 calc R . .
C31A C 0.5722(2) 0.59952(14) 0.89968(14) 0.0637(10) Uani 1 1 d . . .
H31E H 0.5056 0.5976 0.9258 0.096 Uiso 1 1 calc R . .
H31F H 0.6171 0.5508 0.9084 0.096 Uiso 1 1 calc R . .
H31G H 0.5528 0.6186 0.8588 0.096 Uiso 1 1 calc R . .
C32A C 0.6874(2) 0.62162(15) 0.98860(12) 0.0613(10) Uani 1 1 d . . .
H32E H 0.6207 0.6204 1.0146 0.092 Uiso 1 1 calc R . .
H32F H 0.7303 0.6518 0.9952 0.092 Uiso 1 1 calc R . .
H32G H 0.7306 0.5724 0.9969 0.092 Uiso 1 1 calc R . .
C33A C 0.3491(2) 0.92848(13) 0.86794(11) 0.0429(8) Uani 1 1 d . . .
H33A H 0.4196 0.9447 0.8582 0.051 Uiso 1 1 calc R . .
H33B H 0.3241 0.9322 0.8304 0.051 Uiso 1 1 calc R . .
C34A C 0.3234(2) 1.04331(14) 0.92372(12) 0.0524(9) Uani 1 1 d . . .
H34A H 0.3663 1.0077 0.9560 0.079 Uiso 1 1 calc R . .
H34B H 0.2692 1.0771 0.9385 0.079 Uiso 1 1 calc R . .
H34C H 0.3720 1.0700 0.8930 0.079 Uiso 1 1 calc R . .
C35A C 0.1674(2) 1.06973(14) 0.83514(12) 0.0596(10) Uani 1 1 d . . .
H35A H 0.1288 1.0485 0.8163 0.089 Uiso 1 1 calc R . .
H35B H 0.2148 1.0991 0.8056 0.089 Uiso 1 1 calc R . .
H35C H 0.1143 1.1003 0.8535 0.089 Uiso 1 1 calc R . .
C36A C 0.1525(2) 0.95125(15) 0.95058(14) 0.0731(12) Uani 1 1 d . . .
H36A H 0.1913 0.9164 0.9847 0.110 Uiso 1 1 calc R . .
H36B H 0.1147 0.9260 0.9350 0.110 Uiso 1 1 calc R . .
H36C H 0.0991 0.9879 0.9625 0.110 Uiso 1 1 calc R . .
Y1B Y 0.357420(19) 0.316272(12) 0.445435(10) 0.02459(7) Uani 1 1 d . . .
Si1B Si 0.21960(6) 0.51852(4) 0.40694(3) 0.0331(2) Uani 1 1 d U . .
Si2B Si 0.59038(6) 0.17096(4) 0.43653(3) 0.0366(2) Uani 1 1 d U . .
N1B N 0.32067(14) 0.27342(9) 0.54038(8) 0.0236(5) Uani 1 1 d . . .
N2B N 0.22554(14) 0.26188(9) 0.44541(8) 0.0238(5) Uani 1 1 d . . .
C1B C 0.20490(18) 0.28995(11) 0.53551(9) 0.0229(6) Uani 1 1 d . . .
C2B C 0.16007(17) 0.28347(11) 0.49079(10) 0.0224(6) Uani 1 1 d . . .
C3B C 0.13670(19) 0.32850(12) 0.57555(10) 0.0309(7) Uani 1 1 d . . .
H3BA H 0.0664 0.3131 0.5871 0.046 Uiso 1 1 calc R . .
H3BB H 0.1243 0.3809 0.5546 0.046 Uiso 1 1 calc R . .
H3BC H 0.1756 0.3163 0.6107 0.046 Uiso 1 1 calc R . .
C4B C 0.03834(17) 0.30789(12) 0.48321(10) 0.0282(7) Uani 1 1 d . . .
H4BA H 0.0057 0.2656 0.4925 0.042 Uiso 1 1 calc R . .
H4BB H 0.0260 0.3397 0.4425 0.042 Uiso 1 1 calc R . .
H4BC H 0.0048 0.3341 0.5098 0.042 Uiso 1 1 calc R . .
C5B C 0.35916(18) 0.24710(12) 0.59687(10) 0.0270(7) Uani 1 1 d . . .
C6B C 0.34427(18) 0.17892(12) 0.63865(10) 0.0280(7) Uani 1 1 d . . .
C7B C 0.3877(2) 0.15438(13) 0.69329(11) 0.0365(8) Uani 1 1 d . . .
H7BA H 0.3759 0.1095 0.7216 0.044 Uiso 1 1 calc R . .
C8B C 0.4473(2) 0.19376(13) 0.70710(11) 0.0396(8) Uani 1 1 d . . .
H8BA H 0.4771 0.1758 0.7443 0.047 Uiso 1 1 calc R . .
C9B C 0.46328(19) 0.25906(13) 0.66682(10) 0.0366(7) Uani 1 1 d . . .
H9BA H 0.5052 0.2857 0.6765 0.044 Uiso 1 1 calc R . .
C10B C 0.41974(18) 0.28760(12) 0.61191(10) 0.0271(7) Uani 1 1 d . . .
C11B C 0.28292(19) 0.13226(12) 0.62454(11) 0.0324(7) Uani 1 1 d . . .
H11F H 0.2791 0.1505 0.5809 0.039 Uiso 1 1 calc R . .
C12B C 0.3410(2) 0.05305(12) 0.64336(11) 0.0390(8) Uani 1 1 d . . .
H12H H 0.4155 0.0495 0.6250 0.058 Uiso 1 1 calc R . .
H12I H 0.3011 0.0258 0.6310 0.058 Uiso 1 1 calc R . .
H12J H 0.3438 0.0331 0.6862 0.058 Uiso 1 1 calc R . .
C13B C 0.1655(2) 0.13813(13) 0.65198(11) 0.0439(8) Uani 1 1 d . . .
H13F H 0.1275 0.1888 0.6383 0.066 Uiso 1 1 calc R . .
H13G H 0.1665 0.1200 0.6949 0.066 Uiso 1 1 calc R . .
H13H H 0.1274 0.1093 0.6403 0.066 Uiso 1 1 calc R . .
C14B C 0.43398(19) 0.36132(12) 0.56953(10) 0.0331(7) Uani 1 1 d . . .
H14D H 0.3721 0.3805 0.5433 0.040 Uiso 1 1 calc R . .
C15B C 0.4291(2) 0.41608(13) 0.60008(11) 0.0453(8) Uani 1 1 d . . .
H15F H 0.3643 0.4156 0.6274 0.068 Uiso 1 1 calc R . .
H15G H 0.4254 0.4646 0.5705 0.068 Uiso 1 1 calc R . .
H15H H 0.4947 0.4027 0.6217 0.068 Uiso 1 1 calc R . .
C16B C 0.5392(2) 0.35700(15) 0.53054(12) 0.0539(9) Uani 1 1 d . . .
H16F H 0.5411 0.3226 0.5110 0.081 Uiso 1 1 calc R . .
H16G H 0.6020 0.3408 0.5546 0.081 Uiso 1 1 calc R . .
H16H H 0.5421 0.4048 0.5009 0.081 Uiso 1 1 calc R . .
C17B C 0.17159(18) 0.24210(12) 0.40874(10) 0.0256(6) Uani 1 1 d . . .
C18B C 0.12866(19) 0.17818(12) 0.43060(10) 0.0271(7) Uani 1 1 d . . .
C19B C 0.07362(19) 0.16226(12) 0.39356(10) 0.0314(7) Uani 1 1 d . . .
H19D H 0.0439 0.1197 0.4083 0.038 Uiso 1 1 calc R . .
C20B C 0.06149(19) 0.20697(12) 0.33606(10) 0.0323(7) Uani 1 1 d . . .
H20D H 0.0228 0.1955 0.3116 0.039 Uiso 1 1 calc R . .
C21B C 0.10517(19) 0.26843(12) 0.31372(10) 0.0290(7) Uani 1 1 d . . .
H21D H 0.0979 0.2983 0.2737 0.035 Uiso 1 1 calc R . .
C22B C 0.15986(18) 0.28724(12) 0.34912(10) 0.0248(6) Uani 1 1 d . . .
C23B C 0.1501(2) 0.12459(13) 0.49233(10) 0.0347(7) Uani 1 1 d . . .
H23D H 0.1482 0.1527 0.5183 0.042 Uiso 1 1 calc R . .
C24B C 0.2646(2) 0.07813(14) 0.49179(12) 0.0516(9) Uani 1 1 d . . .
H24F H 0.3184 0.1093 0.4775 0.077 Uiso 1 1 calc R . .
H24G H 0.2690 0.0508 0.4658 0.077 Uiso 1 1 calc R . .
H24H H 0.2796 0.0445 0.5317 0.077 Uiso 1 1 calc R . .
C25B C 0.0674(2) 0.07589(15) 0.51865(11) 0.0567(10) Uani 1 1 d . . .
H25F H 0.0822 0.0466 0.5596 0.085 Uiso 1 1 calc R . .
H25G H 0.0729 0.0441 0.4962 0.085 Uiso 1 1 calc R . .
H25H H -0.0063 0.1056 0.5171 0.085 Uiso 1 1 calc R . .
C26B C 0.20617(18) 0.35496(12) 0.32398(10) 0.0284(7) Uani 1 1 d . . .
H26F H 0.2071 0.3721 0.3570 0.034 Uiso 1 1 calc R . .
C27B C 0.32512(19) 0.33807(13) 0.30003(11) 0.0391(8) Uani 1 1 d . . .
H27H H 0.3671 0.2984 0.3306 0.059 Uiso 1 1 calc R . .
H27I H 0.3571 0.3811 0.2884 0.059 Uiso 1 1 calc R . .
H27J H 0.3270 0.3239 0.2659 0.059 Uiso 1 1 calc R . .
C28B C 0.1409(2) 0.41764(13) 0.27616(10) 0.0387(8) Uani 1 1 d . . .
H28H H 0.0642 0.4267 0.2905 0.058 Uiso 1 1 calc R . .
H28I H 0.1463 0.4050 0.2409 0.058 Uiso 1 1 calc R . .
H28J H 0.1706 0.4612 0.2665 0.058 Uiso 1 1 calc R . .
C29B C 0.33446(19) 0.44765(12) 0.39883(11) 0.0331(7) Uani 1 1 d U . .
H29G H 0.3989 0.4595 0.4088 0.040 Uiso 1 1 calc R . .
H29H H 0.3445 0.4567 0.3561 0.040 Uiso 1 1 calc R . .
C30B C 0.2190(2) 0.53232(14) 0.47794(11) 0.0488(8) Uani 1 1 d . . .
H30H H 0.2125 0.4873 0.5107 0.073 Uiso 1 1 calc R . .
H30I H 0.1571 0.5706 0.4810 0.073 Uiso 1 1 calc R . .
H30J H 0.2872 0.5463 0.4795 0.073 Uiso 1 1 calc R . .
C31B C 0.08501(19) 0.49525(13) 0.40598(11) 0.0414(8) Uani 1 1 d U . .
H31H H 0.0752 0.4525 0.4404 0.062 Uiso 1 1 calc R . .
H31I H 0.0838 0.4851 0.3702 0.062 Uiso 1 1 calc R . .
H31J H 0.0258 0.5360 0.4068 0.062 Uiso 1 1 calc R . .
C32B C 0.2157(2) 0.60978(14) 0.34703(13) 0.0628(11) Uani 1 1 d . . .
H32H H 0.2824 0.6268 0.3460 0.094 Uiso 1 1 calc R . .
H32I H 0.1521 0.6442 0.3549 0.094 Uiso 1 1 calc R . .
H32J H 0.2105 0.6057 0.3091 0.094 Uiso 1 1 calc R . .
C33B C 0.54204(19) 0.26838(12) 0.41360(11) 0.0329(7) Uani 1 1 d . . .
H33C H 0.5483 0.2880 0.3701 0.039 Uiso 1 1 calc R . .
H33D H 0.5930 0.2882 0.4272 0.039 Uiso 1 1 calc R . .
C34B C 0.5509(2) 0.12742(15) 0.51654(11) 0.0537(10) Uani 1 1 d . . .
H34D H 0.5854 0.1454 0.5398 0.081 Uiso 1 1 calc R . .
H34E H 0.5754 0.0749 0.5283 0.081 Uiso 1 1 calc R . .
H34F H 0.4714 0.1392 0.5233 0.081 Uiso 1 1 calc R . .
C35B C 0.7414(2) 0.13870(15) 0.42626(15) 0.0734(12) Uani 1 1 d U . .
H35D H 0.7798 0.1566 0.4480 0.110 Uiso 1 1 calc R . .
H35E H 0.7647 0.1569 0.3844 0.110 Uiso 1 1 calc R . .
H35F H 0.7587 0.0857 0.4411 0.110 Uiso 1 1 calc R . .
C36B C 0.5242(3) 0.13308(15) 0.39479(12) 0.0731(10) Uani 1 1 d . . .
H36D H 0.5469 0.1524 0.3529 0.110 Uiso 1 1 calc R . .
H36E H 0.4447 0.1467 0.4003 0.110 Uiso 1 1 calc R . .
H36F H 0.5464 0.0803 0.4093 0.110 Uiso 1 1 calc R . .
Li1 Li 0.1991(4) 0.4839(2) 0.75744(19) 0.0437(14) Uani 1 1 d . . .
O1S O 0.11508(14) 0.49602(8) 0.82643(7) 0.0379(5) Uani 1 1 d . A .
C1S C 0.0904(3) 0.44114(15) 0.87937(12) 0.0602(10) Uani 1 1 d . . .
H1SA H 0.1581 0.4063 0.8944 0.072 Uiso 1 1 calc R A .
H1SB H 0.0403 0.4147 0.8726 0.072 Uiso 1 1 calc R . .
C2S C 0.0376(2) 0.47670(14) 0.92291(11) 0.0498(9) Uani 1 1 d . A .
H2SA H 0.0582 0.4459 0.9632 0.060 Uiso 1 1 calc R . .
H2SB H -0.0429 0.4879 0.9222 0.060 Uiso 1 1 calc R . .
C3S C 0.0834(2) 0.54500(13) 0.90120(11) 0.0437(8) Uani 1 1 d . . .
H3SA H 0.0337 0.5836 0.9132 0.052 Uiso 1 1 calc R A .
H3SB H 0.1560 0.5359 0.9160 0.052 Uiso 1 1 calc R . .
C4S C 0.0911(2) 0.56432(13) 0.83579(11) 0.0407(8) Uani 1 1 d . A .
H4SA H 0.0214 0.5941 0.8191 0.049 Uiso 1 1 calc R . .
H4SB H 0.1500 0.5916 0.8172 0.049 Uiso 1 1 calc R . .
O2S O 0.16580(13) 0.56358(8) 0.68539(7) 0.0382(5) Uani 1 1 d . A .
C5S C 0.1792(2) 0.63491(13) 0.67918(11) 0.0416(8) Uani 1 1 d . . .
H5SA H 0.2507 0.6322 0.6925 0.050 Uiso 1 1 calc R A .
H5SB H 0.1208 0.6564 0.7028 0.050 Uiso 1 1 calc R . .
C6S C 0.1725(2) 0.67959(12) 0.61485(10) 0.0357(7) Uani 1 1 d . A .
H6SA H 0.2175 0.7170 0.6027 0.043 Uiso 1 1 calc R . .
H6SB H 0.0962 0.7031 0.6051 0.043 Uiso 1 1 calc R . .
C7S C 0.2179(2) 0.62313(13) 0.58650(11) 0.0377(8) Uani 1 1 d . . .
H7SA H 0.1924 0.6390 0.5466 0.045 Uiso 1 1 calc R A .
H7SB H 0.2987 0.6120 0.5842 0.045 Uiso 1 1 calc R . .
C8S C 0.1717(2) 0.55897(13) 0.62801(10) 0.0370(7) Uani 1 1 d . A .
H8SA H 0.0983 0.5611 0.6172 0.044 Uiso 1 1 calc R . .
H8SB H 0.2199 0.5132 0.6269 0.044 Uiso 1 1 calc R . .
O3S O 0.3452(3) 0.49646(18) 0.76417(16) 0.0401(7) Uani 0.50 1 d PDU A 1
C9S C 0.4415(4) 0.4627(3) 0.7310(2) 0.0543(12) Uani 0.50 1 d PDU A 1
H9SA H 0.4506 0.4952 0.6898 0.065 Uiso 0.50 1 calc PR A 1
H9SB H 0.4319 0.4157 0.7314 0.065 Uiso 0.50 1 calc PR A 1
C10S C 0.5394(4) 0.4530(3) 0.7657(2) 0.0457(12) Uani 0.50 1 d PDU A 1
H10A H 0.5654 0.4015 0.7890 0.055 Uiso 0.50 1 calc PR A 1
H10B H 0.6005 0.4721 0.7390 0.055 Uiso 0.50 1 calc PR A 1
C11S C 0.4987(5) 0.4915(3) 0.8005(2) 0.0511(13) Uani 0.50 1 d PDU A 1
H11A H 0.4896 0.5440 0.7782 0.061 Uiso 0.50 1 calc PR A 1
H11B H 0.5457 0.4783 0.8332 0.061 Uiso 0.50 1 calc PR A 1
C12S C 0.3896(4) 0.4696(3) 0.8226(3) 0.0405(10) Uani 0.50 1 d PDU A 1
H12A H 0.3966 0.4167 0.8423 0.049 Uiso 0.50 1 calc PR A 1
H12B H 0.3469 0.4950 0.8487 0.049 Uiso 0.50 1 calc PR A 1
O3' O 0.3469(3) 0.4682(2) 0.77400(17) 0.0401(7) Uani 0.50 1 d PDU A 2
C9' C 0.4182(4) 0.5039(3) 0.7122(2) 0.0543(12) Uani 0.50 1 d PDU A 2
H9'A H 0.3873 0.5059 0.6768 0.065 Uiso 0.50 1 calc PR A 2
H9'B H 0.4326 0.5516 0.7073 0.065 Uiso 0.50 1 calc PR A 2
C10' C 0.5179(4) 0.4403(3) 0.7328(2) 0.0457(12) Uani 0.50 1 d PDU A 2
H10C H 0.5849 0.4505 0.7075 0.055 Uiso 0.50 1 calc PR A 2
H10D H 0.5033 0.3942 0.7337 0.055 Uiso 0.50 1 calc PR A 2
C11' C 0.5267(5) 0.4388(3) 0.7995(2) 0.0511(13) Uani 0.50 1 d PDU A 2
H11C H 0.5618 0.3904 0.8253 0.061 Uiso 0.50 1 calc PR A 2
H11D H 0.5672 0.4752 0.7988 0.061 Uiso 0.50 1 calc PR A 2
C12' C 0.4111(5) 0.4572(3) 0.8178(3) 0.0405(10) Uani 0.50 1 d PDU A 2
H12C H 0.3920 0.4176 0.8534 0.049 Uiso 0.50 1 calc PR A 2
H12D H 0.3978 0.5016 0.8277 0.049 Uiso 0.50 1 calc PR A 2
O4S O 0.19606(14) 0.39459(9) 0.74751(7) 0.0453(5) Uani 1 1 d . A .
C13S C 0.2701(2) 0.32991(14) 0.77939(12) 0.0521(9) Uani 1 1 d . . .
H13A H 0.2926 0.3346 0.8145 0.063 Uiso 1 1 calc R A .
H13B H 0.3361 0.3200 0.7541 0.063 Uiso 1 1 calc R . .
C14S C 0.2065(2) 0.27163(16) 0.79673(12) 0.0586(10) Uani 1 1 d . A .
H14A H 0.1564 0.2714 0.8318 0.070 Uiso 1 1 calc R . .
H14B H 0.2551 0.2235 0.8047 0.070 Uiso 1 1 calc R . .
C15S C 0.1441(3) 0.29267(14) 0.74284(12) 0.0618(10) Uani 1 1 d . . .
H15A H 0.0764 0.2731 0.7530 0.074 Uiso 1 1 calc R A .
H15B H 0.1893 0.2751 0.7126 0.074 Uiso 1 1 calc R . .
C16S C 0.1182(2) 0.37575(14) 0.72147(12) 0.0538(9) Uani 1 1 d . A .
H16A H 0.1266 0.3965 0.6781 0.065 Uiso 1 1 calc R . .
H16B H 0.0426 0.3938 0.7346 0.065 Uiso 1 1 calc R . .
Li2 Li 0.2182(4) 0.9707(2) 0.2566(2) 0.0481(14) Uani 1 1 d . . .
O5S O 0.06569(14) 1.01255(10) 0.26355(7) 0.0542(6) Uani 1 1 d U . .
C17S C 0.0142(2) 1.01582(15) 0.31838(11) 0.0486(9) Uani 1 1 d . . .
H17A H 0.0574 1.0363 0.3362 0.058 Uiso 1 1 calc R . .
H17B H 0.0070 0.9669 0.3460 0.058 Uiso 1 1 calc R . .
C18S C -0.0970(2) 1.06397(14) 0.30519(12) 0.0457(8) Uani 1 1 d . . .
H18A H -0.1523 1.0470 0.3374 0.055 Uiso 1 1 calc R . .
H18B H -0.0954 1.1146 0.2992 0.055 Uiso 1 1 calc R . .
C19S C -0.1205(2) 1.05708(14) 0.24961(12) 0.0504(9) Uani 1 1 d . . .
H19A H -0.1559 1.0155 0.2583 0.060 Uiso 1 1 calc R . .
H19B H -0.1679 1.1016 0.2255 0.060 Uiso 1 1 calc R . .
C20S C -0.0102(2) 1.04542(17) 0.21947(12) 0.0608(10) Uani 1 1 d U . .
H20A H -0.0072 1.0137 0.1968 0.073 Uiso 1 1 calc R . .
H20B H 0.0067 1.0921 0.1921 0.073 Uiso 1 1 calc R . .
O6S O 0.29228(14) 1.03377(9) 0.27062(8) 0.0496(6) Uani 1 1 d . . .
C21S C 0.2559(2) 1.11196(13) 0.24890(12) 0.0492(9) Uani 1 1 d . . .
H21A H 0.1787 1.1258 0.2621 0.059 Uiso 1 1 calc R . .
H21B H 0.2636 1.1318 0.2055 0.059 Uiso 1 1 calc R . .
C22S C 0.3307(2) 1.13916(14) 0.27522(13) 0.0499(9) Uani 1 1 d . . .
H22A H 0.3397 1.1888 0.2504 0.060 Uiso 1 1 calc R . .
H22B H 0.3036 1.1380 0.3154 0.060 Uiso 1 1 calc R . .
C23S C 0.4355(2) 1.08449(14) 0.27550(14) 0.0579(10) Uani 1 1 d . . .
H23A H 0.4746 1.0963 0.2362 0.069 Uiso 1 1 calc R . .
H23B H 0.4841 1.0824 0.3044 0.069 Uiso 1 1 calc R . .
C24S C 0.3987(2) 1.01633(16) 0.29223(15) 0.0689(11) Uani 1 1 d . . .
H24A H 0.4497 0.9833 0.2747 0.083 Uiso 1 1 calc R . .
H24B H 0.3949 0.9924 0.3355 0.083 Uiso 1 1 calc R . .
O7S O 0.24855(16) 0.97218(11) 0.17902(8) 0.0658(6) Uani 1 1 d . . .
C25S C 0.2045(3) 0.93429(16) 0.15090(13) 0.0756(11) Uani 1 1 d . C .
H25A H 0.1259 0.9547 0.1456 0.091 Uiso 1 1 calc R . .
H25B H 0.2131 0.8824 0.1754 0.091 Uiso 1 1 calc R . .
C26S C 0.2658(2) 0.94299(16) 0.09266(13) 0.0627(10) Uani 1 1 d . . .
H26A H 0.3070 0.8957 0.0912 0.075 Uiso 0.50 1 calc PR B 1
H26B H 0.2153 0.9652 0.0606 0.075 Uiso 0.50 1 calc PR B 1
H26D H 0.2258 0.9830 0.0607 0.075 Uiso 0.50 1 calc PR B 2
H26G H 0.2800 0.8979 0.0838 0.075 Uiso 0.50 1 calc PR B 2
C27S C 0.3343(5) 0.9867(3) 0.0878(2) 0.0535(12) Uani 0.50 1 d PDU C 1
H27A H 0.3258 1.0269 0.0496 0.064 Uiso 0.50 1 calc PR C 1
H27B H 0.4102 0.9590 0.0876 0.064 Uiso 0.50 1 calc PR C 1
C28S C 0.3177(5) 1.0174(3) 0.1348(2) 0.0623(12) Uani 0.50 1 d PDU C 1
H28A H 0.3878 1.0131 0.1503 0.075 Uiso 0.50 1 calc PR C 1
H28B H 0.2804 1.0688 0.1207 0.075 Uiso 0.50 1 calc PR C 1
C27' C 0.3786(5) 0.9615(3) 0.1019(2) 0.0535(12) Uani 0.50 1 d PDU C 2
H27C H 0.4374 0.9178 0.1123 0.064 Uiso 0.50 1 calc PR C 2
H27D H 0.4033 0.9989 0.0662 0.064 Uiso 0.50 1 calc PR C 2
C28' C 0.3476(5) 0.9877(3) 0.1493(2) 0.0623(12) Uani 0.50 1 d PDU C 2
H28C H 0.4055 0.9661 0.1774 0.075 Uiso 0.50 1 calc PR C 2
H28D H 0.3422 1.0407 0.1339 0.075 Uiso 0.50 1 calc PR C 2
O8S O 0.23498(16) 0.87827(10) 0.31862(8) 0.0596(6) Uani 1 1 d DU . .
C29S C 0.2763(3) 0.86149(16) 0.37382(12) 0.0654(11) Uani 1 1 d DU C .
H29A H 0.2748 0.9060 0.3817 0.078 Uiso 0.50 1 calc PR D 1
H29B H 0.3521 0.8334 0.3754 0.078 Uiso 0.50 1 calc PR D 1
H29C H 0.2513 0.9029 0.3877 0.078 Uiso 0.50 1 d PR D 2
H29D H 0.3571 0.8507 0.3708 0.078 Uiso 0.50 1 d PR D 2
C30S C 0.2000(5) 0.8169(3) 0.4174(3) 0.0785(17) Uani 0.50 1 d PD C 1
H30A H 0.1324 0.8488 0.4262 0.094 Uiso 0.50 1 calc PR C 1
H30B H 0.2355 0.7874 0.4545 0.094 Uiso 0.50 1 calc PR C 1
C31S C 0.1737(6) 0.7683(3) 0.3888(2) 0.0787(17) Uani 0.50 1 d PD C 1
H31A H 0.2213 0.7196 0.4009 0.094 Uiso 0.50 1 calc PR C 1
H31B H 0.0961 0.7640 0.3961 0.094 Uiso 0.50 1 calc PR C 1
C32S C 0.2008(5) 0.8140(3) 0.3264(2) 0.0616(12) Uani 0.50 1 d PDU C 1
H32A H 0.2591 0.7842 0.3090 0.074 Uiso 0.50 1 calc PR C 1
H32B H 0.1355 0.8270 0.3039 0.074 Uiso 0.50 1 calc PR C 1
C30' C 0.2329(5) 0.7972(3) 0.4177(3) 0.0785(17) Uani 0.50 1 d PD C 2
H30C H 0.2049 0.8047 0.4552 0.094 Uiso 0.50 1 calc PR C 2
H30D H 0.2887 0.7519 0.4255 0.094 Uiso 0.50 1 calc PR C 2
C31' C 0.1413(6) 0.7977(3) 0.3836(2) 0.0787(17) Uani 0.50 1 d PD C 2
H31C H 0.1339 0.7473 0.3925 0.094 Uiso 0.50 1 calc PR C 2
H31D H 0.0718 0.8238 0.3967 0.094 Uiso 0.50 1 calc PR C 2
C32' C 0.1617(5) 0.8331(3) 0.3182(2) 0.0616(12) Uani 0.50 1 d PDU C 2
H32C H 0.1975 0.7975 0.2992 0.074 Uiso 0.50 1 calc PR C 2
H32D H 0.0938 0.8622 0.2989 0.074 Uiso 0.50 1 calc PR C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Y1A N1A 2.2000(19) . ?
Y1A N2A 2.2100(18) . ?
Y1A C29A 2.445(2) . ?
Y1A C33A 2.454(2) . ?
Y1A C2A 2.721(2) . ?
Y1A C1A 2.730(2) . ?
Si1A C29A 1.819(2) . ?
Si1A C32A 1.852(3) . ?
Si1A C31A 1.871(3) . ?
Si1A C30A 1.888(3) . ?
Si2A C33A 1.827(3) . ?
Si2A C36A 1.869(3) . ?
Si2A C34A 1.870(3) . ?
Si2A C35A 1.875(3) . ?
N1A C5A 1.417(3) . ?
N1A C1A 1.421(3) . ?
N2A C17A 1.411(3) . ?
N2A C2A 1.436(3) . ?
C1A C2A 1.373(3) . ?
C1A C3A 1.511(3) . ?
C2A C4A 1.519(3) . ?
C5A C10A 1.410(3) . ?
C5A C6A 1.411(3) . ?
C6A C7A 1.383(3) . ?
C6A C11A 1.511(3) . ?
C7A C8A 1.383(3) . ?
C8A C9A 1.380(3) . ?
C9A C10A 1.393(3) . ?
C10A C14A 1.522(3) . ?
C11A C13A 1.512(3) . ?
C11A C12A 1.531(4) . ?
C14A C15A 1.524(3) . ?
C14A C16A 1.531(3) . ?
C17A C18A 1.409(3) . ?
C17A C22A 1.423(3) . ?
C18A C19A 1.390(3) . ?
C18A C23A 1.541(3) . ?
C19A C20A 1.389(4) . ?
C20A C21A 1.376(3) . ?
C21A C22A 1.380(3) . ?
C22A C26A 1.518(3) . ?
C23A C24A 1.518(3) . ?
C23A C25A 1.521(3) . ?
C26A C27A 1.533(3) . ?
C26A C28A 1.535(3) . ?
Y1B N1B 2.1863(18) . ?
Y1B N2B 2.2120(19) . ?
Y1B C33B 2.439(2) . ?
Y1B C29B 2.448(2) . ?
Y1B C1B 2.692(2) . ?
Y1B C2B 2.708(2) . ?
Si1B C29B 1.832(2) . ?
Si1B C30B 1.868(3) . ?
Si1B C31B 1.879(3) . ?
Si1B C32B 1.887(3) . ?
Si2B C33B 1.820(2) . ?
Si2B C36B 1.872(3) . ?
Si2B C35B 1.877(3) . ?
Si2B C34B 1.877(3) . ?
N1B C5B 1.406(3) . ?
N1B C1B 1.435(3) . ?
N2B C17B 1.424(3) . ?
N2B C2B 1.428(3) . ?
C1B C2B 1.371(3) . ?
C1B C3B 1.525(3) . ?
C2B C4B 1.517(3) . ?
C5B C10B 1.421(3) . ?
C5B C6B 1.422(3) . ?
C6B C7B 1.395(3) . ?
C6B C11B 1.518(4) . ?
C7B C8B 1.376(4) . ?
C8B C9B 1.370(3) . ?
C9B C10B 1.396(3) . ?
C10B C14B 1.509(3) . ?
C11B C12B 1.527(3) . ?
C11B C13B 1.534(3) . ?
C14B C16B 1.524(3) . ?
C14B C15B 1.545(4) . ?
C17B C18B 1.416(3) . ?
C17B C22B 1.418(3) . ?
C18B C19B 1.392(3) . ?
C18B C23B 1.522(3) . ?
C19B C20B 1.375(3) . ?
C20B C21B 1.378(3) . ?
C21B C22B 1.392(3) . ?
C22B C26B 1.506(3) . ?
C23B C25B 1.521(3) . ?
C23B C24B 1.529(3) . ?
C26B C28B 1.536(3) . ?
C26B C27B 1.538(3) . ?
Li1 O3' 1.900(6) . ?
Li1 O2S 1.924(4) . ?
Li1 O1S 1.928(5) . ?
Li1 O4S 1.931(5) . ?
Li1 O3S 1.964(6) . ?
O1S C1S 1.415(3) . ?
O1S C4S 1.447(3) . ?
C1S C2S 1.500(4) . ?
C2S C3S 1.514(4) . ?
C3S C4S 1.501(3) . ?
O2S C8S 1.438(3) . ?
O2S C5S 1.451(3) . ?
C5S C6S 1.506(3) . ?
C6S C7S 1.516(3) . ?
C7S C8S 1.510(3) . ?
O3S C12S 1.479(7) . ?
O3S C9S 1.529(6) . ?
C9S C10S 1.539(6) . ?
C10S C11S 1.336(8) . ?
C11S C12S 1.512(8) . ?
O3' C12' 1.367(8) . ?
O3' C9' 1.653(6) . ?
C9' C10' 1.563(6) . ?
C10' C11' 1.649(8) . ?
C11' C12' 1.465(8) . ?
O4S C16S 1.442(3) . ?
O4S C13S 1.444(3) . ?
C13S C14S 1.488(4) . ?
C14S C15S 1.513(4) . ?
C15S C16S 1.538(4) . ?
Li2 O7S 1.879(5) . ?
Li2 O6S 1.909(5) . ?
Li2 O8S 1.918(5) . ?
Li2 O5S 1.924(5) . ?
O5S C20S 1.417(3) . ?
O5S C17S 1.425(3) . ?
C17S C18S 1.511(3) . ?
C18S C19S 1.503(4) . ?
C19S C20S 1.488(4) . ?
O6S C24S 1.436(3) . ?
O6S C21S 1.456(3) . ?
C21S C22S 1.524(4) . ?
C22S C23S 1.511(4) . ?
C23S C24S 1.462(4) . ?
O7S C28' 1.396(6) . ?
O7S C25S 1.449(4) . ?
O7S C28S 1.467(6) . ?
C25S C26S 1.493(4) . ?
C26S C27S 1.347(7) . ?
C26S C27' 1.628(7) . ?
C27S C28S 1.473(7) . ?
C27' C28' 1.421(7) . ?
O8S C32S 1.413(5) . ?
O8S C29S 1.419(3) . ?
O8S C32' 1.457(6) . ?
C29S C30S 1.513(6) . ?
C29S C30' 1.514(6) . ?
C30S C31S 1.528(7) . ?
C31S C32S 1.507(6) . ?
C30' C31' 1.525(7) . ?
C31' C32' 1.509(6) . ?

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
N1A Y1A N2A 81.47(7) . . ?
N1A Y1A C29A 118.09(8) . . ?
N2A Y1A C29A 115.39(7) . . ?
N1A Y1A C33A 108.58(8) . . ?
N2A Y1A C33A 125.70(8) . . ?
C29A Y1A C33A 106.16(8) . . ?
N1A Y1A C2A 58.25(7) . . ?
N2A Y1A C2A 31.75(8) . . ?
C29A Y1A C2A 105.10(7) . . ?
C33A Y1A C2A 148.52(8) . . ?
N1A Y1A C1A 31.20(6) . . ?
N2A Y1A C1A 58.54(8) . . ?
C29A Y1A C1A 106.40(8) . . ?
C33A Y1A C1A 138.21(8) . . ?
C2A Y1A C1A 29.19(7) . . ?
C29A Si1A C32A 112.22(13) . . ?
C29A Si1A C31A 110.95(12) . . ?
C32A Si1A C31A 108.29(14) . . ?
C29A Si1A C30A 114.41(12) . . ?
C32A Si1A C30A 105.50(13) . . ?
C31A Si1A C30A 104.99(14) . . ?
C33A Si2A C36A 109.98(13) . . ?
C33A Si2A C34A 111.49(13) . . ?
C36A Si2A C34A 108.51(14) . . ?
C33A Si2A C35A 116.01(13) . . ?
C36A Si2A C35A 105.37(14) . . ?
C34A Si2A C35A 105.05(13) . . ?
C5A N1A C1A 117.45(19) . . ?
C5A N1A Y1A 145.32(14) . . ?
C1A N1A Y1A 95.46(14) . . ?
C17A N2A C2A 117.71(18) . . ?
C17A N2A Y1A 145.22(16) . . ?
C2A N2A Y1A 94.15(14) . . ?
C2A C1A N1A 121.5(2) . . ?
C2A C1A C3A 121.2(2) . . ?
N1A C1A C3A 117.2(2) . . ?
C2A C1A Y1A 75.05(14) . . ?
N1A C1A Y1A 53.34(11) . . ?
C3A C1A Y1A 146.34(17) . . ?
C1A C2A N2A 122.0(2) . . ?
C1A C2A C4A 120.3(2) . . ?
N2A C2A C4A 117.0(2) . . ?
C1A C2A Y1A 75.76(13) . . ?
N2A C2A Y1A 54.09(10) . . ?
C4A C2A Y1A 140.92(17) . . ?
C10A C5A C6A 120.1(2) . . ?
C10A C5A N1A 119.8(2) . . ?
C6A C5A N1A 120.0(2) . . ?
C7A C6A C5A 118.7(2) . . ?
C7A C6A C11A 120.0(2) . . ?
C5A C6A C11A 121.3(2) . . ?
C6A C7A C8A 121.8(2) . . ?
C9A C8A C7A 119.2(2) . . ?
C8A C9A C10A 121.5(2) . . ?
C9A C10A C5A 118.6(2) . . ?
C9A C10A C14A 119.7(2) . . ?
C5A C10A C14A 121.7(2) . . ?
C6A C11A C13A 112.9(2) . . ?
C6A C11A C12A 114.1(2) . . ?
C13A C11A C12A 109.6(2) . . ?
C10A C14A C15A 112.6(2) . . ?
C10A C14A C16A 111.2(2) . . ?
C15A C14A C16A 109.7(2) . . ?
C18A C17A N2A 122.4(2) . . ?
C18A C17A C22A 118.8(2) . . ?
N2A C17A C22A 118.7(2) . . ?
C19A C18A C17A 119.3(2) . . ?
C19A C18A C23A 118.6(2) . . ?
C17A C18A C23A 121.8(2) . . ?
C20A C19A C18A 121.7(2) . . ?
C21A C20A C19A 118.6(3) . . ?
C20A C21A C22A 122.3(3) . . ?
C21A C22A C17A 119.3(2) . . ?
C21A C22A C26A 121.6(2) . . ?
C17A C22A C26A 119.1(2) . . ?
C24A C23A C25A 111.0(2) . . ?
C24A C23A C18A 110.0(2) . . ?
C25A C23A C18A 112.7(2) . . ?
C22A C26A C27A 110.51(19) . . ?
C22A C26A C28A 114.8(2) . . ?
C27A C26A C28A 109.4(2) . . ?
Si1A C29A Y1A 130.03(12) . . ?
Si2A C33A Y1A 123.87(12) . . ?
N1B Y1B N2B 82.09(7) . . ?
N1B Y1B C33B 113.97(7) . . ?
N2B Y1B C33B 117.94(8) . . ?
N1B Y1B C29B 117.04(8) . . ?
N2B Y1B C29B 120.00(7) . . ?
C33B Y1B C29B 105.09(8) . . ?
N1B Y1B C1B 32.13(6) . . ?
N2B Y1B C1B 58.98(7) . . ?
C33B Y1B C1B 142.58(7) . . ?
C29B Y1B C1B 107.11(7) . . ?
N1B Y1B C2B 59.00(7) . . ?
N2B Y1B C2B 31.75(7) . . ?
C33B Y1B C2B 144.42(7) . . ?
C29B Y1B C2B 108.60(7) . . ?
C1B Y1B C2B 29.41(7) . . ?
C29B Si1B C30B 111.30(12) . . ?
C29B Si1B C31B 111.63(12) . . ?
C30B Si1B C31B 107.09(12) . . ?
C29B Si1B C32B 114.97(12) . . ?
C30B Si1B C32B 106.72(13) . . ?
C31B Si1B C32B 104.59(13) . . ?
C33B Si2B C36B 109.81(13) . . ?
C33B Si2B C35B 116.25(12) . . ?
C36B Si2B C35B 106.41(15) . . ?
C33B Si2B C34B 109.97(12) . . ?
C36B Si2B C34B 107.31(13) . . ?
C35B Si2B C34B 106.69(13) . . ?
C5B N1B C1B 118.01(18) . . ?
C5B N1B Y1B 147.70(15) . . ?
C1B N1B Y1B 93.74(12) . . ?
C17B N2B C2B 117.14(18) . . ?
C17B N2B Y1B 143.24(14) . . ?
C2B N2B Y1B 93.63(13) . . ?
C2B C1B N1B 121.8(2) . . ?
C2B C1B C3B 121.4(2) . . ?
N1B C1B C3B 115.8(2) . . ?
C2B C1B Y1B 75.91(13) . . ?
N1B C1B Y1B 54.13(10) . . ?
C3B C1B Y1B 138.05(15) . . ?
C1B C2B N2B 122.2(2) . . ?
C1B C2B C4B 120.9(2) . . ?
N2B C2B C4B 116.5(2) . . ?
C1B C2B Y1B 74.67(13) . . ?
N2B C2B Y1B 54.62(10) . . ?
C4B C2B Y1B 143.87(14) . . ?
N1B C5B C10B 119.5(2) . . ?
N1B C5B C6B 121.8(2) . . ?
C10B C5B C6B 118.6(2) . . ?
C7B C6B C5B 119.3(2) . . ?
C7B C6B C11B 119.6(2) . . ?
C5B C6B C11B 121.1(2) . . ?
C8B C7B C6B 121.5(2) . . ?
C9B C8B C7B 119.6(2) . . ?
C8B C9B C10B 121.8(2) . . ?
C9B C10B C5B 119.1(2) . . ?
C9B C10B C14B 120.7(2) . . ?
C5B C10B C14B 120.2(2) . . ?
C6B C11B C12B 112.4(2) . . ?
C6B C11B C13B 111.8(2) . . ?
C12B C11B C13B 109.74(19) . . ?
C10B C14B C16B 111.6(2) . . ?
C10B C14B C15B 113.3(2) . . ?
C16B C14B C15B 110.1(2) . . ?
C18B C17B C22B 119.0(2) . . ?
C18B C17B N2B 121.34(19) . . ?
C22B C17B N2B 119.6(2) . . ?
C19B C18B C17B 119.3(2) . . ?
C19B C18B C23B 120.2(2) . . ?
C17B C18B C23B 120.4(2) . . ?
C20B C19B C18B 121.2(2) . . ?
C19B C20B C21B 120.3(2) . . ?
C20B C21B C22B 120.8(2) . . ?
C21B C22B C17B 119.4(2) . . ?
C21B C22B C26B 120.0(2) . . ?
C17B C22B C26B 120.6(2) . . ?
C25B C23B C18B 114.3(2) . . ?
C25B C23B C24B 109.4(2) . . ?
C18B C23B C24B 109.1(2) . . ?
C22B C26B C28B 115.2(2) . . ?
C22B C26B C27B 110.36(19) . . ?
C28B C26B C27B 109.31(19) . . ?
Si1B C29B Y1B 129.35(12) . . ?
Si2B C33B Y1B 119.22(11) . . ?
O3' Li1 O2S 111.4(3) . . ?
O3' Li1 O1S 104.8(3) . . ?
O2S Li1 O1S 114.8(2) . . ?
O3' Li1 O4S 101.3(2) . . ?
O2S Li1 O4S 109.7(2) . . ?
O1S Li1 O4S 113.8(2) . . ?
O3' Li1 O3S 15.67(16) . . ?
O2S Li1 O3S 98.1(2) . . ?
O1S Li1 O3S 104.6(3) . . ?
O4S Li1 O3S 114.7(3) . . ?
C1S O1S C4S 109.17(19) . . ?
C1S O1S Li1 127.4(2) . . ?
C4S O1S Li1 121.83(19) . . ?
O1S C1S C2S 107.7(2) . . ?
C1S C2S C3S 102.2(2) . . ?
C4S C3S C2S 102.5(2) . . ?
O1S C4S C3S 105.30(18) . . ?
C8S O2S C5S 109.05(17) . . ?
C8S O2S Li1 126.2(2) . . ?
C5S O2S Li1 119.8(2) . . ?
O2S C5S C6S 106.2(2) . . ?
C5S C6S C7S 101.93(19) . . ?
C8S C7S C6S 102.2(2) . . ?
O2S C8S C7S 105.7(2) . . ?
C12S O3S C9S 99.5(4) . . ?
C12S O3S Li1 119.8(3) . . ?
C9S O3S Li1 117.7(4) . . ?
O3S C9S C10S 103.2(4) . . ?
C11S C10S C9S 103.2(5) . . ?
C10S C11S C12S 102.1(5) . . ?
O3S C12S C11S 95.9(4) . . ?
C12' O3' C9' 105.3(4) . . ?
C12' O3' Li1 142.3(4) . . ?
C9' O3' Li1 108.8(3) . . ?
C10' C9' O3' 90.4(4) . . ?
C9' C10' C11' 100.9(4) . . ?
C12' C11' C10' 101.0(5) . . ?
O3' C12' C11' 110.5(5) . . ?
C16S O4S C13S 109.6(2) . . ?
C16S O4S Li1 131.1(2) . . ?
C13S O4S Li1 118.2(2) . . ?
O4S C13S C14S 104.5(2) . . ?
C13S C14S C15S 102.0(2) . . ?
C14S C15S C16S 103.3(2) . . ?
O4S C16S C15S 105.1(2) . . ?
O7S Li2 O6S 111.1(2) . . ?
O7S Li2 O8S 117.7(3) . . ?
O6S Li2 O8S 111.4(3) . . ?
O7S Li2 O5S 106.4(2) . . ?
O6S Li2 O5S 104.9(2) . . ?
O8S Li2 O5S 104.2(2) . . ?
C20S O5S C17S 110.0(2) . . ?
C20S O5S Li2 129.1(2) . . ?
C17S O5S Li2 120.9(2) . . ?
O5S C17S C18S 106.2(2) . . ?
C19S C18S C17S 103.2(2) . . ?
C20S C19S C18S 103.2(2) . . ?
O5S C20S C19S 107.2(2) . . ?
C24S O6S C21S 108.8(2) . . ?
C24S O6S Li2 127.6(2) . . ?
C21S O6S Li2 122.5(2) . . ?
O6S C21S C22S 104.5(2) . . ?
C23S C22S C21S 100.7(2) . . ?
C24S C23S C22S 103.6(2) . . ?
O6S C24S C23S 106.8(2) . . ?
C28' O7S C25S 108.7(3) . . ?
C28' O7S C28S 25.6(3) . . ?
C25S O7S C28S 107.9(3) . . ?
C28' O7S Li2 119.5(3) . . ?
C25S O7S Li2 127.8(2) . . ?
C28S O7S Li2 124.2(3) . . ?
O7S C25S C26S 107.8(2) . . ?
C27S C26S C25S 105.0(3) . . ?
C27S C26S C27' 24.8(3) . . ?
C25S C26S C27' 102.2(3) . . ?
C26S C27S C28S 114.8(5) . . ?
O7S C28S C27S 102.1(5) . . ?
C28' C27' C26S 102.4(5) . . ?
O7S C28' C27' 113.6(6) . . ?
C32S O8S C29S 101.7(3) . . ?
C32S O8S C32' 22.5(3) . . ?
C29S O8S C32' 115.1(3) . . ?
C32S O8S Li2 132.2(3) . . ?
C29S O8S Li2 125.7(2) . . ?
C32' O8S Li2 114.5(3) . . ?
O8S C29S C30S 104.0(3) . . ?
O8S C29S C30' 108.5(4) . . ?
C30S C29S C30' 19.2(3) . . ?
C29S C30S C31S 106.5(5) . . ?
C32S C31S C30S 96.3(5) . . ?
O8S C32S C31S 116.2(5) . . ?
C29S C30' C31' 99.3(4) . . ?
C32' C31' C30' 112.3(5) . . ?
O8S C32' C31' 98.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yhdad
_database_code_depnum_ccdc_archive 'CCDC 1024801'
_audit_update_record             
;
2014-09-17 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H113 N4 O3 Y2'
_chemical_formula_weight         1248.47

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   23.6249(6)
_cell_length_b                   13.2778(4)
_cell_length_c                   12.4270(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.176(3)
_cell_angle_gamma                90.00
_cell_volume                     3609.83(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7358
_cell_measurement_theta_min      3.0089
_cell_measurement_theta_max      32.5917

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1338
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3531
_exptl_absorpt_correction_T_max  0.6841
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29422
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7829
_reflns_number_gt                6455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2000)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0705P)²+1.9025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.034(6)
_refine_ls_number_reflns         7829
_refine_ls_number_parameters     466
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.420744(9) 0.50007(3) -0.051513(15) 0.03754(5) Uani 1 1 d D . .
H1 H 0.50305(18) 0.496(3) -0.1380(5) 0.067(8) Uiso 1 1 d D . .
N1 N 0.34581(8) 0.38781(15) -0.11383(15) 0.0299(5) Uani 1 1 d . . .
N2 N 0.37197(9) 0.55804(18) -0.22702(16) 0.0374(5) Uani 1 1 d . . .
C1 C 0.29881(10) 0.44854(18) -0.19386(19) 0.0292(5) Uani 1 1 d . . .
C2 C 0.31089(9) 0.52862(16) -0.25047(17) 0.0297(6) Uani 1 1 d . . .
C3 C 0.23335(10) 0.4301(2) -0.2024(2) 0.0413(7) Uani 1 1 d . . .
H3A H 0.2059 0.4279 -0.2844 0.062 Uiso 1 1 calc R . .
H3B H 0.2209 0.4848 -0.1632 0.062 Uiso 1 1 calc R . .
H3C H 0.2314 0.3658 -0.1652 0.062 Uiso 1 1 calc R . .
C4 C 0.25960(11) 0.5951(2) -0.3290(2) 0.0406(7) Uani 1 1 d . . .
H4A H 0.2264 0.5527 -0.3804 0.061 Uiso 1 1 calc R . .
H4B H 0.2751 0.6381 -0.3758 0.061 Uiso 1 1 calc R . .
H4C H 0.2441 0.6373 -0.2814 0.061 Uiso 1 1 calc R . .
C5 C 0.33388(9) 0.28797(18) -0.09029(19) 0.0290(5) Uani 1 1 d . . .
C6 C 0.31488(11) 0.2134(2) -0.1788(2) 0.0391(7) Uani 1 1 d . . .
C7 C 0.30698(13) 0.1154(2) -0.1504(3) 0.0539(8) Uani 1 1 d . . .
H7A H 0.2927 0.0663 -0.2103 0.065 Uiso 1 1 calc R . .
C8 C 0.31942(13) 0.0866(2) -0.0361(3) 0.0581(9) Uani 1 1 d . . .
H8A H 0.3160 0.0180 -0.0178 0.070 Uiso 1 1 calc R . .
C9 C 0.33686(12) 0.1587(2) 0.0506(3) 0.0508(8) Uani 1 1 d . . .
H9A H 0.3442 0.1393 0.1284 0.061 Uiso 1 1 calc R . .
C10 C 0.34384(11) 0.2602(2) 0.0258(2) 0.0365(6) Uani 1 1 d . B .
C11 C 0.30382(13) 0.2365(2) -0.3048(2) 0.0481(8) Uani 1 1 d . . .
H11A H 0.3162 0.3081 -0.3084 0.058 Uiso 1 1 calc R . .
C12 C 0.23615(16) 0.2271(3) -0.3853(3) 0.0761(11) Uani 1 1 d . . .
H12A H 0.2316 0.2414 -0.4655 0.114 Uiso 1 1 calc R . .
H12B H 0.2118 0.2754 -0.3611 0.114 Uiso 1 1 calc R . .
H12C H 0.2219 0.1586 -0.3805 0.114 Uiso 1 1 calc R . .
C13 C 0.34294(14) 0.1706(3) -0.3507(3) 0.0609(9) Uani 1 1 d . . .
H13A H 0.3861 0.1777 -0.3000 0.091 Uiso 1 1 calc R . .
H13B H 0.3372 0.1918 -0.4297 0.091 Uiso 1 1 calc R . .
H13C H 0.3306 0.1000 -0.3518 0.091 Uiso 1 1 calc R . .
C14 C 0.35923(10) 0.3378(2) 0.1223(2) 0.0595(9) Uani 1 1 d D . .
H14A H 0.3800 0.3984 0.1065 0.071 Uiso 1 1 calc R A 1
C15 C 0.29684(16) 0.3631(5) 0.1268(5) 0.081(2) Uani 0.593(7) 1 d PDU B 1
H15A H 0.2723 0.4004 0.0566 0.122 Uiso 0.593(7) 1 calc PR B 1
H15B H 0.3027 0.4045 0.1955 0.122 Uiso 0.593(7) 1 calc PR B 1
H15C H 0.2757 0.3007 0.1312 0.122 Uiso 0.593(7) 1 calc PR B 1
C15' C 0.30812(18) 0.4122(4) 0.1131(5) 0.0391(18) Uani 0.407(7) 1 d PDU B 2
H15D H 0.2894 0.4370 0.0331 0.059 Uiso 0.407(7) 1 calc PR B 2
H15E H 0.3252 0.4690 0.1657 0.059 Uiso 0.407(7) 1 calc PR B 2
H15F H 0.2771 0.3783 0.1347 0.059 Uiso 0.407(7) 1 calc PR B 2
C16 C 0.39484(15) 0.2923(4) 0.2453(3) 0.0805(13) Uani 1 1 d . B .
H16A H 0.4298 0.2533 0.2439 0.121 Uiso 1 1 calc R . .
H16B H 0.3676 0.2482 0.2670 0.121 Uiso 1 1 calc R . .
H16C H 0.4095 0.3469 0.3022 0.121 Uiso 1 1 calc R . .
C17 C 0.38735(10) 0.6119(2) -0.31120(19) 0.0351(6) Uani 1 1 d . . .
C18 C 0.39742(13) 0.7167(2) -0.3020(2) 0.0494(8) Uani 1 1 d . C .
C19 C 0.41799(14) 0.7646(3) -0.3799(2) 0.0578(9) Uani 1 1 d . . .
H19A H 0.4244 0.8354 -0.3740 0.069 Uiso 1 1 calc R . .
C20 C 0.42940(13) 0.7121(3) -0.4656(3) 0.0628(9) Uani 1 1 d . . .
H20A H 0.4448 0.7460 -0.5162 0.075 Uiso 1 1 calc R . .
C21 C 0.41841(12) 0.6113(3) -0.4767(2) 0.0574(9) Uani 1 1 d . . .
H21A H 0.4254 0.5760 -0.5370 0.069 Uiso 1 1 calc R . .
C22 C 0.39674(11) 0.5567(2) -0.4009(2) 0.0415(7) Uani 1 1 d . . .
C23 C 0.38642(13) 0.7785(2) -0.2085(3) 0.0706(11) Uani 1 1 d D . .
H23A H 0.3813 0.7354 -0.1469 0.085 Uiso 0.502(7) 1 calc PR C 1
H23B H 0.3656 0.7287 -0.1811 0.085 Uiso 0.498(7) 1 d PR C 2
C24 C 0.3371(2) 0.8548(3) -0.2544(5) 0.1099(18) Uani 1 1 d . C .
H24A H 0.3291 0.8853 -0.1897 0.165 Uiso 1 1 calc R . .
H24B H 0.2998 0.8223 -0.3076 0.165 Uiso 1 1 calc R . .
H24C H 0.3498 0.9072 -0.2960 0.165 Uiso 1 1 calc R . .
C25 C 0.4373(3) 0.8579(5) -0.1579(8) 0.112(3) Uani 0.502(7) 1 d PDU C 1
H25A H 0.4382 0.8806 -0.0821 0.168 Uiso 0.502(7) 1 calc PR C 1
H25B H 0.4291 0.9155 -0.2109 0.168 Uiso 0.502(7) 1 calc PR C 1
H25C H 0.4768 0.8281 -0.1484 0.168 Uiso 0.502(7) 1 calc PR C 1
C25' C 0.4450(2) 0.7861(6) -0.1011(5) 0.079(3) Uani 0.498(7) 1 d PDU C 2
H25D H 0.4609 0.7184 -0.0757 0.119 Uiso 0.498(7) 1 calc PR C 2
H25E H 0.4364 0.8198 -0.0387 0.119 Uiso 0.498(7) 1 calc PR C 2
H25F H 0.4754 0.8251 -0.1196 0.119 Uiso 0.498(7) 1 calc PR C 2
C26 C 0.38526(13) 0.4453(3) -0.4156(3) 0.0516(9) Uani 1 1 d . . .
H26A H 0.3778 0.4208 -0.3459 0.062 Uiso 1 1 calc R . .
C27 C 0.32755(15) 0.4240(3) -0.5218(3) 0.0649(10) Uani 1 1 d . . .
H27A H 0.2927 0.4581 -0.5132 0.097 Uiso 1 1 calc R . .
H27B H 0.3200 0.3513 -0.5289 0.097 Uiso 1 1 calc R . .
H27C H 0.3328 0.4490 -0.5916 0.097 Uiso 1 1 calc R . .
C28 C 0.43951(15) 0.3866(3) -0.4209(3) 0.0770(12) Uani 1 1 d . . .
H28A H 0.4755 0.3992 -0.3502 0.116 Uiso 1 1 calc R . .
H28B H 0.4479 0.4084 -0.4888 0.116 Uiso 1 1 calc R . .
H28C H 0.4301 0.3145 -0.4273 0.116 Uiso 1 1 calc R . .
O1S O 0.5000 0.3441(2) 0.0000 0.0584(8) Uani 1 2 d SD . .
C1S C 0.48625(14) 0.28008(17) -0.1023(2) 0.0550(9) Uani 1 1 d D . .
H1SA H 0.5173 0.2899 -0.1369 0.066 Uiso 1 1 calc R . .
H1SB H 0.4457 0.2976 -0.1614 0.066 Uiso 1 1 calc R . .
C2S C 0.4865(2) 0.1732(2) -0.06486(14) 0.0960(16) Uani 1 1 d D . .
H2SA H 0.4444 0.1460 -0.0934 0.115 Uiso 1 1 calc R . .
H2SB H 0.5114 0.1310 -0.0961 0.115 Uiso 1 1 calc R . .
O2S O 0.38901(7) 0.60699(14) 0.06218(14) 0.0475(5) Uani 1 1 d D . .
C3S C 0.33987(18) 0.6816(2) 0.0243(5) 0.064(2) Uani 0.452(4) 1 d PDU D 1
H3SA H 0.3069 0.6611 0.0507 0.077 Uiso 0.452(4) 1 calc PR D 1
H3SB H 0.3224 0.6850 -0.0616 0.077 Uiso 0.452(4) 1 calc PR D 1
C4S C 0.3638(3) 0.7844(3) 0.0735(3) 0.077(2) Uani 0.452(4) 1 d PDU D 1
H4SA H 0.3912 0.8144 0.0384 0.093 Uiso 0.452(4) 1 calc PR D 1
H4SB H 0.3309 0.8323 0.0691 0.093 Uiso 0.452(4) 1 calc PR D 1
C5S C 0.3977(2) 0.7449(3) 0.1944(3) 0.0622(18) Uani 0.452(4) 1 d PDU D 1
H5SA H 0.3697 0.7368 0.2363 0.075 Uiso 0.452(4) 1 calc PR D 1
H5SB H 0.4311 0.7914 0.2390 0.075 Uiso 0.452(4) 1 calc PR D 1
C3Q C 0.32486(13) 0.6291(3) 0.0229(4) 0.0469(14) Uani 0.548(4) 1 d PDU D 2
H3QA H 0.3020 0.5745 0.0429 0.056 Uiso 0.548(4) 1 calc PR D 2
H3QB H 0.3068 0.6417 -0.0618 0.056 Uiso 0.548(4) 1 calc PR D 2
C4Q C 0.3272(3) 0.7234(3) 0.0918(3) 0.084(2) Uani 0.548(4) 1 d PDU D 2
H4QA H 0.3394 0.7825 0.0569 0.100 Uiso 0.548(4) 1 calc PR D 2
H4QB H 0.2873 0.7371 0.0979 0.100 Uiso 0.548(4) 1 calc PR D 2
C5Q C 0.37528(16) 0.6972(5) 0.2081(3) 0.079(2) Uani 0.548(4) 1 d PDU D 2
H5QA H 0.3920 0.7586 0.2542 0.094 Uiso 0.548(4) 1 calc PR D 2
H5QB H 0.3584 0.6526 0.2526 0.094 Uiso 0.548(4) 1 calc PR D 2
C6S C 0.42331(13) 0.6441(2) 0.1785(2) 0.0683(11) Uani 1 1 d D D .
H6SA H 0.4670 0.6514 0.1903 0.082 Uiso 0.452(4) 1 calc PR D 1
H6SB H 0.4203 0.5955 0.2366 0.082 Uiso 0.452(4) 1 calc PR D 1
H6SC H 0.4549 0.6895 0.1785 0.082 Uiso 0.548(4) 1 d PR D 2
H6SD H 0.4413 0.5900 0.2318 0.082 Uiso 0.548(4) 1 d PR D 2
C7S C 0.5703(2) 0.0034(13) 0.7244(13) 0.223(7) Uani 0.25 1 d PDU E -1
H7SA H 0.5810 0.0061 0.8086 0.334 Uiso 0.25 1 calc PR E -1
H7SB H 0.5967 0.0493 0.7030 0.334 Uiso 0.25 1 calc PR E -1
H7SC H 0.5759 -0.0655 0.7017 0.334 Uiso 0.25 1 calc PR E -1
C8S C 0.5035(2) 0.0347(8) 0.6620(4) 0.077(4) Uani 0.25 1 d PDU E -1
H8SA H 0.4959 0.1071 0.6703 0.093 Uiso 0.25 1 calc PR E -1
H8SB H 0.4741 -0.0080 0.6807 0.093 Uiso 0.25 1 calc PR E -1
C9S C 0.5092(2) 0.0082(9) 0.5465(3) 0.065(3) Uani 0.25 1 d PDU E -1
H9SA H 0.5207 -0.0635 0.5473 0.078 Uiso 0.25 1 calc PR E -1
H9SB H 0.5418 0.0495 0.5369 0.078 Uiso 0.25 1 calc PR E -1
C10S C 0.44869(17) 0.0273(8) 0.4442(3) 0.145(6) Uani 0.25 1 d PDU E -1
H10A H 0.4196 -0.0296 0.4281 0.175 Uiso 0.25 1 calc PR E -1
H10B H 0.4287 0.0914 0.4504 0.175 Uiso 0.25 1 calc PR E -1
C11S C 0.4826(3) 0.0326(5) 0.3611(4) 0.160(6) Uani 0.25 1 d PDU E -1
H11B H 0.4823 0.1027 0.3338 0.192 Uiso 0.25 1 calc PR E -1
H11C H 0.5257 0.0118 0.4023 0.192 Uiso 0.25 1 calc PR E -1
C12S C 0.4519(5) -0.0367(6) 0.2573(5) 0.137(6) Uani 0.25 1 d PDU E -1
H12D H 0.4603 -0.0123 0.1904 0.205 Uiso 0.25 1 calc PR E -1
H12E H 0.4077 -0.0372 0.2380 0.205 Uiso 0.25 1 calc PR E -1
H12F H 0.4680 -0.1052 0.2768 0.205 Uiso 0.25 1 calc PR E -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N2 2.1863(19) . ?
Y1 N1 2.2182(19) . ?
Y1 O2S 2.3180(19) . ?
Y1 H1 2.553(4) . ?
Y1 O1S 2.702(2) . ?
Y1 C1 2.837(2) . ?
Y1 C2 2.8545(19) . ?
Y1 Y1 3.4703(4) 2_655 ?
Y1 H1 2.553(4) . ?
N1 C5 1.409(3) . ?
N1 C1 1.428(3) . ?
N2 C2 1.415(3) . ?
N2 C17 1.423(3) . ?
C1 C2 1.363(3) . ?
C1 C3 1.529(3) . ?
C2 C4 1.519(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.420(3) . ?
C5 C6 1.420(3) . ?
C6 C7 1.380(4) . ?
C6 C11 1.519(4) . ?
C7 C8 1.390(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.383(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.406(4) . ?
C9 H9A 0.9500 . ?
C10 C14 1.517(4) . ?
C11 C13 1.531(4) . ?
C11 C12 1.538(4) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15' 1.531(4) . ?
C14 C15 1.534(4) . ?
C14 C16 1.562(4) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.408(4) . ?
C17 C22 1.420(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.523(5) . ?
C19 C20 1.383(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.360(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.428(4) . ?
C21 H21A 0.9500 . ?
C22 C26 1.503(4) . ?
C23 C24 1.486(5) . ?
C23 C25' 1.521(4) . ?
C23 C25 1.543(4) . ?
C23 H23A 1.0000 . ?
C23 H23B 0.9600 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 C28 1.522(5) . ?
C26 C27 1.524(4) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1S C1S 1.460(3) . ?
O1S C1S 1.460(3) 2_655 ?
O1S Y1 2.702(2) 2_655 ?
C1S C2S 1.493(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C2S 1.493(3) 2_655 ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O2S C3Q 1.436(3) . ?
O2S C6S 1.451(3) . ?
O2S C3S 1.462(3) . ?
C3S C4S 1.516(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.505(4) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.512(4) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C3Q C4Q 1.506(4) . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q C5Q 1.503(4) . ?
C4Q H4QA 0.9900 . ?
C4Q H4QB 0.9900 . ?
C5Q C6S 1.495(4) . ?
C5Q H5QA 0.9900 . ?
C5Q H5QB 0.9900 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S H6SC 0.9601 . ?
C6S H6SD 0.9600 . ?
C7S C8S 1.529(5) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.531(4) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.533(4) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.530(4) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.527(5) . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?

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
N2 Y1 N1 80.66(7) . . ?
N2 Y1 O2S 102.86(7) . . ?
N1 Y1 O2S 103.02(7) . . ?
N2 Y1 H1 77.7(4) . . ?
N1 Y1 H1 118.2(7) . . ?
O2S Y1 H1 138.0(8) . . ?
N2 Y1 O1S 124.29(6) . . ?
N1 Y1 O1S 87.60(6) . . ?
O2S Y1 O1S 132.82(4) . . ?
H1 Y1 O1S 60.8(8) . . ?
N2 Y1 C1 55.54(7) . . ?
N1 Y1 C1 29.72(7) . . ?
O2S Y1 C1 92.40(6) . . ?
H1 Y1 C1 119.2(3) . . ?
O1S Y1 C1 114.37(6) . . ?
N2 Y1 C2 28.92(7) . . ?
N1 Y1 C2 56.08(6) . . ?
O2S Y1 C2 92.82(6) . . ?
H1 Y1 C2 103.08(18) . . ?
O1S Y1 C2 128.99(5) . . ?
C1 Y1 C2 27.72(7) . . ?
N2 Y1 Y1 117.19(6) . 2_655 ?
N1 Y1 Y1 137.45(5) . 2_655 ?
O2S Y1 Y1 109.11(4) . 2_655 ?
H1 Y1 Y1 42.94(12) . 2_655 ?
O1S Y1 Y1 50.04(4) . 2_655 ?
C1 Y1 Y1 158.49(5) . 2_655 ?
C2 Y1 Y1 145.21(5) . 2_655 ?
N2 Y1 H1 77.7(4) . . ?
N1 Y1 H1 118.2(7) . . ?
O2S Y1 H1 138.0(8) . . ?
H1 Y1 H1 0.00(18) . . ?
O1S Y1 H1 60.8(8) . . ?
C1 Y1 H1 119.2(3) . . ?
C2 Y1 H1 103.08(18) . . ?
Y1 Y1 H1 42.94(12) 2_655 . ?
C5 N1 C1 120.80(17) . . ?
C5 N1 Y1 139.08(13) . . ?
C1 N1 Y1 99.91(14) . . ?
C2 N2 C17 120.72(17) . . ?
C2 N2 Y1 102.75(14) . . ?
C17 N2 Y1 136.53(14) . . ?
C2 C1 N1 122.7(2) . . ?
C2 C1 C3 119.5(2) . . ?
N1 C1 C3 117.3(2) . . ?
C2 C1 Y1 76.85(12) . . ?
N1 C1 Y1 50.37(10) . . ?
C3 C1 Y1 147.59(16) . . ?
C1 C2 N2 120.33(18) . . ?
C1 C2 C4 120.9(2) . . ?
N2 C2 C4 118.4(2) . . ?
C1 C2 Y1 75.43(11) . . ?
N2 C2 Y1 48.33(10) . . ?
C4 C2 Y1 151.37(16) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C10 119.1(2) . . ?
N1 C5 C6 121.6(2) . . ?
C10 C5 C6 119.2(2) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 C11 117.9(2) . . ?
C5 C6 C11 122.6(2) . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C5 119.0(2) . . ?
C9 C10 C14 119.3(2) . . ?
C5 C10 C14 121.7(2) . . ?
C6 C11 C13 112.1(2) . . ?
C6 C11 C12 112.7(3) . . ?
C13 C11 C12 109.7(2) . . ?
C6 C11 H11A 107.4 . . ?
C13 C11 H11A 107.4 . . ?
C12 C11 H11A 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15' 115.6(3) . . ?
C10 C14 C15 103.4(3) . . ?
C15' C14 C15 28.2(3) . . ?
C10 C14 C16 113.0(3) . . ?
C15' C14 C16 116.1(3) . . ?
C15 C14 C16 102.6(3) . . ?
C10 C14 H14A 112.4 . . ?
C15' C14 H14A 84.1 . . ?
C15 C14 H14A 112.4 . . ?
C16 C14 H14A 112.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C14 C15' H15D 109.5 . . ?
C14 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.1(3) . . ?
C18 C17 N2 121.3(2) . . ?
C22 C17 N2 118.4(2) . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 C23 119.3(3) . . ?
C17 C18 C23 121.5(3) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 122.4(3) . . ?
C20 C21 H21A 118.8 . . ?
C22 C21 H21A 118.8 . . ?
C17 C22 C21 117.2(3) . . ?
C17 C22 C26 121.9(3) . . ?
C21 C22 C26 120.9(3) . . ?
C24 C23 C25' 127.9(4) . . ?
C24 C23 C18 114.2(3) . . ?
C25' C23 C18 110.2(4) . . ?
C24 C23 C25 93.9(4) . . ?
C25' C23 C25 44.4(4) . . ?
C18 C23 C25 110.4(4) . . ?
C24 C23 H23A 112.3 . . ?
C25' C23 H23A 72.5 . . ?
C18 C23 H23A 112.3 . . ?
C25 C23 H23A 112.3 . . ?
C24 C23 H23B 100.0 . . ?
C25' C23 H23B 98.8 . . ?
C18 C23 H23B 99.0 . . ?
C25 C23 H23B 138.6 . . ?
H23A C23 H23B 26.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25' H25D 109.5 . . ?
C23 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C22 C26 C28 113.1(3) . . ?
C22 C26 C27 110.4(3) . . ?
C28 C26 C27 111.1(3) . . ?
C22 C26 H26A 107.3 . . ?
C28 C26 H26A 107.3 . . ?
C27 C26 H26A 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1S O1S C1S 108.8(3) . 2_655 ?
C1S O1S Y1 123.99(13) . 2_655 ?
C1S O1S Y1 109.48(11) 2_655 2_655 ?
C1S O1S Y1 109.48(11) . . ?
C1S O1S Y1 123.99(13) 2_655 . ?
Y1 O1S Y1 79.92(8) 2_655 . ?
O1S C1S C2S 108.0(2) . . ?
O1S C1S H1SA 110.1 . . ?
C2S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
H1SA C1S H1SB 108.4 . . ?
C2S C2S C1S 106.63(13) 2_655 . ?
C2S C2S H2SA 110.4 2_655 . ?
C1S C2S H2SA 110.4 . . ?
C2S C2S H2SB 110.4 2_655 . ?
C1S C2S H2SB 110.4 . . ?
H2SA C2S H2SB 108.6 . . ?
C3Q O2S C6S 113.0(2) . . ?
C3Q O2S C3S 31.2(2) . . ?
C6S O2S C3S 99.7(3) . . ?
C3Q O2S Y1 117.41(18) . . ?
C6S O2S Y1 128.89(15) . . ?
C3S O2S Y1 128.2(3) . . ?
O2S C3S C4S 110.5(4) . . ?
O2S C3S H3SA 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
O2S C3S H3SB 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 108.1 . . ?
C5S C4S C3S 93.7(4) . . ?
C5S C4S H4SA 113.0 . . ?
C3S C4S H4SA 113.0 . . ?
C5S C4S H4SB 113.0 . . ?
C3S C4S H4SB 113.0 . . ?
H4SA C4S H4SB 110.4 . . ?
C4S C5S C6S 105.5(3) . . ?
C4S C5S H5SA 110.6 . . ?
C6S C5S H5SA 110.6 . . ?
C4S C5S H5SB 110.6 . . ?
C6S C5S H5SB 110.6 . . ?
H5SA C5S H5SB 108.8 . . ?
O2S C3Q C4Q 99.7(3) . . ?
O2S C3Q H3QA 111.8 . . ?
C4Q C3Q H3QA 111.8 . . ?
O2S C3Q H3QB 111.8 . . ?
C4Q C3Q H3QB 111.8 . . ?
H3QA C3Q H3QB 109.5 . . ?
C5Q C4Q C3Q 101.9(4) . . ?
C5Q C4Q H4QA 111.4 . . ?
C3Q C4Q H4QA 111.4 . . ?
C5Q C4Q H4QB 111.4 . . ?
C3Q C4Q H4QB 111.4 . . ?
H4QA C4Q H4QB 109.3 . . ?
C6S C5Q C4Q 104.0(4) . . ?
C6S C5Q H5QA 111.0 . . ?
C4Q C5Q H5QA 111.0 . . ?
C6S C5Q H5QB 111.0 . . ?
C4Q C5Q H5QB 111.0 . . ?
H5QA C5Q H5QB 109.0 . . ?
O2S C6S C5Q 102.4(2) . . ?
O2S C6S C5S 109.3(2) . . ?
C5Q C6S C5S 34.1(3) . . ?
O2S C6S H6SA 109.8 . . ?
C5Q C6S H6SA 139.7 . . ?
C5S C6S H6SA 109.8 . . ?
O2S C6S H6SB 109.8 . . ?
C5Q C6S H6SB 81.8 . . ?
C5S C6S H6SB 109.8 . . ?
H6SA C6S H6SB 108.3 . . ?
O2S C6S H6SC 110.8 . . ?
C5Q C6S H6SC 111.5 . . ?
C5S C6S H6SC 78.0 . . ?
H6SA C6S H6SC 34.1 . . ?
H6SB C6S H6SC 132.8 . . ?
O2S C6S H6SD 111.6 . . ?
C5Q C6S H6SD 111.3 . . ?
C5S C6S H6SD 131.8 . . ?
H6SA C6S H6SD 78.8 . . ?
H6SB C6S H6SD 31.3 . . ?
H6SC C6S H6SD 109.2 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C7S C8S C9S 88.6(7) . . ?
C7S C8S H8SA 113.9 . . ?
C9S C8S H8SA 113.9 . . ?
C7S C8S H8SB 113.9 . . ?
C9S C8S H8SB 113.9 . . ?
H8SA C8S H8SB 111.1 . . ?
C8S C9S C10S 110.9(4) . . ?
C8S C9S H9SA 109.5 . . ?
C10S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
C10S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 108.1 . . ?
C11S C10S C9S 90.3(3) . . ?
C11S C10S H10A 113.6 . . ?
C9S C10S H10A 113.6 . . ?
C11S C10S H10B 113.6 . . ?
C9S C10S H10B 113.6 . . ?
H10A C10S H10B 110.9 . . ?
C12S C11S C10S 109.8(4) . . ?
C12S C11S H11B 109.7 . . ?
C10S C11S H11B 109.7 . . ?
C12S C11S H11C 109.7 . . ?
C10S C11S H11C 109.7 . . ?
H11B C11S H11C 108.2 . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ymeli1m
_database_code_depnum_ccdc_archive 'CCDC 1024802'
_audit_update_record             
;
2014-09-17 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C111 H189 Li2 N6 O16 Y3'
_chemical_formula_weight         2144.29

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'
N N 0.0061 0.0033 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   16.5905(7)
_cell_length_b                   16.5905(7)
_cell_length_c                   74.717(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     17810.1(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6888
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4738
_exptl_absorpt_correction_T_max  0.6595
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52002
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8606
_reflns_number_gt                7248
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1239P)²+6.6748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(9)
_refine_ls_number_reflns         8606
_refine_ls_number_parameters     326
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.237629(18) 0.472000(19) 0.022623(6) 0.02598(6) Uani 1 1 d . . .
N1 N -0.17481(18) 0.60656(19) 0.00678(4) 0.0334(7) Uani 1 1 d . . .
N2 N -0.12905(19) 0.5737(2) 0.04196(4) 0.0349(8) Uani 1 1 d . . .
O1 O -0.3333 0.3333 0.03313(5) 0.0260(8) Uani 1 3 d S . .
O2 O -0.18156(16) 0.38389(16) 0.01202(4) 0.0386(7) Uani 1 1 d . . .
C1 C -0.19920(17) 0.65399(18) -0.00576(3) 0.0368(9) Uani 1 1 d G . .
C2 C -0.2197(2) 0.6253(2) -0.02347(3) 0.0474(12) Uani 1 1 d G A .
C3 C -0.2495(3) 0.6707(4) -0.03506(4) 0.0548(13) Uani 1 1 d G . .
H3A H -0.2635 0.6499 -0.0471 0.066 Uiso 1 1 calc R . .
C4 C -0.2592(3) 0.7435(3) -0.02976(7) 0.0638(14) Uani 1 1 d G . .
H4A H -0.2798 0.7730 -0.0380 0.077 Uiso 1 1 calc R . .
C5 C -0.2392(3) 0.7743(3) -0.01245(7) 0.0560(12) Uani 1 1 d G . .
H5A H -0.2449 0.8261 -0.0088 0.067 Uiso 1 1 calc R . .
C6 C -0.2102(3) 0.7305(3) -0.00005(6) 0.0447(10) Uani 1 1 d G . .
C7 C -0.2109(3) 0.5449(3) -0.03034(6) 0.0626(7) Uani 1 1 d D . .
H7A H -0.1855 0.5260 -0.0200 0.075 Uiso 0.582(8) 1 calc PR A 1
H7B H -0.1924 0.5183 -0.0202 0.075 Uiso 0.418(8) 1 d PR A 2
C8 C -0.1355(5) 0.5765(7) -0.04499(11) 0.0813(10) Uani 0.582(8) 1 d PD A 1
H8A H -0.1654 0.5592 -0.0568 0.122 Uiso 0.582(8) 1 calc PR A 1
H8B H -0.0984 0.5463 -0.0431 0.122 Uiso 0.582(8) 1 calc PR A 1
H8C H -0.0950 0.6442 -0.0444 0.122 Uiso 0.582(8) 1 calc PR A 1
C9 C -0.3016(6) 0.4590(6) -0.03495(18) 0.0862(11) Uani 0.582(8) 1 d PD A 1
H9A H -0.3470 0.4464 -0.0254 0.129 Uiso 0.582(8) 1 calc PR A 1
H9B H -0.2917 0.4059 -0.0362 0.129 Uiso 0.582(8) 1 calc PR A 1
H9C H -0.3253 0.4690 -0.0463 0.129 Uiso 0.582(8) 1 calc PR A 1
C8' C -0.1176(5) 0.5573(9) -0.0361(2) 0.0813(10) Uani 0.418(8) 1 d PD A 2
H8'A H -0.0745 0.5797 -0.0259 0.122 Uiso 0.418(8) 1 calc PR A 2
H8'B H -0.0921 0.6028 -0.0458 0.122 Uiso 0.418(8) 1 calc PR A 2
H8'C H -0.1258 0.4976 -0.0402 0.122 Uiso 0.418(8) 1 calc PR A 2
C9' C -0.2718(9) 0.4975(9) -0.04679(13) 0.0862(11) Uani 0.418(8) 1 d PD A 2
H9'A H -0.3376 0.4665 -0.0433 0.129 Uiso 0.418(8) 1 calc PR A 2
H9'B H -0.2571 0.4513 -0.0516 0.129 Uiso 0.418(8) 1 calc PR A 2
H9'C H -0.2597 0.5444 -0.0560 0.129 Uiso 0.418(8) 1 calc PR A 2
C10 C -0.1912(4) 0.7646(3) 0.01894(7) 0.0626(7) Uani 1 1 d . . .
H10A H -0.1882 0.7155 0.0262 0.075 Uiso 1 1 calc R . .
C11 C -0.2696(4) 0.7769(4) 0.02681(9) 0.0813(10) Uani 1 1 d . . .
H11A H -0.3290 0.7187 0.0256 0.122 Uiso 1 1 calc R . .
H11B H -0.2728 0.8267 0.0204 0.122 Uiso 1 1 calc R . .
H11C H -0.2572 0.7932 0.0395 0.122 Uiso 1 1 calc R . .
C12 C -0.0980(5) 0.8521(4) 0.02070(11) 0.0862(11) Uani 1 1 d . . .
H12A H -0.0495 0.8416 0.0156 0.129 Uiso 1 1 calc R . .
H12B H -0.0846 0.8687 0.0334 0.129 Uiso 1 1 calc R . .
H12C H -0.0992 0.9029 0.0142 0.129 Uiso 1 1 calc R . .
C13 C -0.0810(2) 0.6522(2) 0.01326(5) 0.0345(9) Uani 1 1 d . . .
C14 C -0.0601(2) 0.6342(2) 0.02990(5) 0.0378(9) Uani 1 1 d . . .
C15 C -0.0061(3) 0.7078(3) -0.00028(6) 0.0474(11) Uani 1 1 d . . .
H15A H 0.0308 0.7724 0.0038 0.071 Uiso 1 1 calc R . .
H15B H -0.0348 0.7061 -0.0118 0.071 Uiso 1 1 calc R . .
H15C H 0.0344 0.6809 -0.0016 0.071 Uiso 1 1 calc R . .
C16 C 0.0410(3) 0.6692(3) 0.03510(6) 0.0485(11) Uani 1 1 d . . .
H16A H 0.0743 0.7373 0.0359 0.073 Uiso 1 1 calc R . .
H16B H 0.0705 0.6499 0.0260 0.073 Uiso 1 1 calc R . .
H16C H 0.0431 0.6429 0.0467 0.073 Uiso 1 1 calc R . .
C17 C -0.1078(2) 0.5804(2) 0.06058(4) 0.0420(10) Uani 1 1 d G . .
C18 C -0.1018(3) 0.5082(2) 0.06871(5) 0.0634(15) Uani 1 1 d G . .
C19 C -0.0900(4) 0.5086(4) 0.08714(5) 0.084(2) Uani 1 1 d G . .
H19A H -0.0870 0.4585 0.0926 0.101 Uiso 1 1 calc R . .
C20 C -0.0824(4) 0.5811(4) 0.09762(6) 0.0729(19) Uani 1 1 d G . .
H20A H -0.0775 0.5792 0.1103 0.087 Uiso 1 1 calc R . .
C21 C -0.0820(4) 0.6564(4) 0.08952(7) 0.0698(16) Uani 1 1 d G . .
H21A H -0.0735 0.7075 0.0966 0.084 Uiso 1 1 calc R . .
C22 C -0.0939(3) 0.6584(3) 0.07082(6) 0.0496(12) Uani 1 1 d G . .
C23 C -0.0947(3) 0.4310(3) 0.05694(7) 0.0626(7) Uani 1 1 d D . .
H23A H -0.1036 0.4424 0.0441 0.075 Uiso 1 1 calc R . .
C24 C -0.0037(4) 0.4353(4) 0.05823(9) 0.0813(10) Uani 1 1 d . . .
H24A H -0.0047 0.3857 0.0509 0.122 Uiso 1 1 calc R . .
H24B H 0.0086 0.4271 0.0707 0.122 Uiso 1 1 calc R . .
H24C H 0.0455 0.4959 0.0539 0.122 Uiso 1 1 calc R . .
C25 C -0.1732(5) 0.3363(4) 0.06182(9) 0.0862(11) Uani 1 1 d D . .
H25A H -0.1686 0.2890 0.0548 0.129 Uiso 1 1 calc R . .
H25B H -0.2327 0.3331 0.0593 0.129 Uiso 1 1 calc R . .
H25C H -0.1695 0.3249 0.0746 0.129 Uiso 1 1 calc R . .
C26 C -0.0902(3) 0.7430(3) 0.06256(7) 0.0626(7) Uani 1 1 d D . .
H26A H -0.1037 0.7316 0.0495 0.075 Uiso 1 1 calc R . .
C27 C -0.1690(4) 0.7570(4) 0.07165(9) 0.0813(10) Uani 1 1 d . . .
H27A H -0.2297 0.7008 0.0699 0.122 Uiso 1 1 calc R . .
H27B H -0.1696 0.8103 0.0662 0.122 Uiso 1 1 calc R . .
H27C H -0.1563 0.7685 0.0845 0.122 Uiso 1 1 calc R . .
C28 C 0.0060(4) 0.8295(4) 0.06500(10) 0.0862(11) Uani 1 1 d D . .
H28A H 0.0531 0.8192 0.0592 0.129 Uiso 1 1 calc R . .
H28B H 0.0201 0.8410 0.0778 0.129 Uiso 1 1 calc R . .
H28C H 0.0064 0.8834 0.0596 0.129 Uiso 1 1 calc R . .
C29 C -0.0915(3) 0.4207(3) 0.00516(7) 0.0516(12) Uani 1 1 d . . .
H29A H -0.0817 0.3698 0.0013 0.077 Uiso 1 1 calc R . .
H29B H -0.0461 0.4572 0.0145 0.077 Uiso 1 1 calc R . .
H29C H -0.0836 0.4609 -0.0051 0.077 Uiso 1 1 calc R . .
Li1 Li -0.3333 0.3333 0.14927(16) 0.078(5) Uani 1 3 d SD . .
O1S O -0.2810(3) 0.4590(2) 0.13463(6) 0.1133(10) Uani 1 1 d D . .
O2S O -0.2274(3) 0.4331(2) 0.16561(6) 0.1133(10) Uani 1 1 d D . .
C1S C -0.3279(5) 0.4768(6) 0.12027(11) 0.164(2) Uani 1 1 d D . .
H1SA H -0.2878 0.5398 0.1157 0.246 Uiso 1 1 calc R . .
H1SB H -0.3861 0.4711 0.1247 0.246 Uiso 1 1 calc R . .
H1SC H -0.3418 0.4315 0.1107 0.246 Uiso 1 1 calc R . .
C2S C -0.2217(3) 0.5441(3) 0.14415(8) 0.174(3) Uani 1 1 d D . .
H2SA H -0.2591 0.5647 0.1510 0.209 Uiso 1 1 calc R . .
H2SB H -0.1808 0.5942 0.1358 0.209 Uiso 1 1 calc R . .
C3S C -0.1642(4) 0.5197(4) 0.15670(10) 0.174(3) Uani 1 1 d D . .
H3SA H -0.1172 0.5127 0.1498 0.209 Uiso 1 1 calc R . .
H3SB H -0.1315 0.5698 0.1656 0.209 Uiso 1 1 calc R . .
C4S C -0.1736(4) 0.4161(6) 0.17876(12) 0.164(2) Uani 1 1 d D . .
H4SA H -0.1282 0.4751 0.1843 0.246 Uiso 1 1 calc R . .
H4SB H -0.1408 0.3878 0.1729 0.246 Uiso 1 1 calc R . .
H4SC H -0.2153 0.3738 0.1880 0.246 Uiso 1 1 calc R . .
Li2 Li 0.3333 0.6667 0.09720(14) 0.052(3) Uani 1 3 d SD . .
O3S O 0.2363(2) 0.6785(3) 0.08034(6) 0.1133(10) Uani 1 1 d D . .
O4S O 0.2116(2) 0.5858(2) 0.11184(6) 0.1133(10) Uani 1 1 d D . .
C5S C 0.2619(7) 0.7549(4) 0.06798(11) 0.164(2) Uani 1 1 d D . .
H5SA H 0.2064 0.7454 0.0615 0.246 Uiso 1 1 calc R . .
H5SB H 0.3078 0.7573 0.0594 0.246 Uiso 1 1 calc R . .
H5SC H 0.2887 0.8136 0.0746 0.246 Uiso 1 1 calc R . .
C6S C 0.1474(3) 0.6425(3) 0.08915(9) 0.174(3) Uani 1 1 d D . .
H6SA H 0.0977 0.6235 0.0801 0.209 Uiso 1 1 calc R . .
H6SB H 0.1477 0.6918 0.0967 0.209 Uiso 1 1 calc R . .
C7S C 0.1273(2) 0.5582(4) 0.10095(9) 0.174(3) Uani 1 1 d D . .
H7SA H 0.0730 0.5414 0.1088 0.209 Uiso 1 1 calc R . .
H7SB H 0.1135 0.5038 0.0934 0.209 Uiso 1 1 calc R . .
C8S C 0.1746(7) 0.4964(3) 0.12051(12) 0.164(2) Uani 1 1 d D . .
H8SA H 0.1140 0.4788 0.1258 0.246 Uiso 1 1 calc R . .
H8SB H 0.2176 0.5001 0.1299 0.246 Uiso 1 1 calc R . .
H8SC H 0.1670 0.4495 0.1117 0.246 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1 2.1857(14) . ?
Y1 O2 2.234(3) . ?
Y1 N2 2.267(3) . ?
Y1 N1 2.268(3) . ?
Y1 O2 2.322(2) 2_565 ?
Y1 C14 2.879(3) . ?
Y1 C13 2.901(3) . ?
Y1 Y1 3.5331(5) 2_565 ?
Y1 Y1 3.5331(5) 3_455 ?
N1 C13 1.433(4) . ?
N1 C1 1.407(4) . ?
N2 C14 1.407(5) . ?
N2 C17 1.426(4) . ?
O1 Y1 2.1857(14) 3_455 ?
O1 Y1 2.1857(14) 2_565 ?
O2 C29 1.399(5) . ?
O2 Y1 2.322(2) 3_455 ?
C1 C2 1.3900 . ?
C1 C6 1.434(6) . ?
C2 C3 1.3900 . ?
C2 C7 1.504(6) . ?
C3 C4 1.356(8) . ?
C4 C5 1.370(7) . ?
C5 C6 1.403(6) . ?
C6 C10 1.502(7) . ?
C7 C9 1.507(7) . ?
C7 C8' 1.517(8) . ?
C7 C9' 1.535(8) . ?
C7 C8 1.543(7) . ?
C10 C12 1.507(7) . ?
C10 C11 1.532(9) . ?
C13 C14 1.364(5) . ?
C13 C15 1.507(5) . ?
C14 C16 1.525(5) . ?
C17 C18 1.3900 . ?
C17 C22 1.421(6) . ?
C18 C19 1.3900 . ?
C18 C23 1.606(7) . ?
C19 C20 1.388(9) . ?
C20 C21 1.385(9) . ?
C21 C22 1.414(6) . ?
C22 C26 1.506(7) . ?
C23 C24 1.479(9) . ?
C23 C25 1.501(6) . ?
C26 C28 1.533(6) . ?
C26 C27 1.590(9) . ?
Li1 O2S 2.100(8) 3_455 ?
Li1 O2S 2.100(8) . ?
Li1 O2S 2.100(8) 2_565 ?
Li1 O1S 2.118(7) 3_455 ?
Li1 O1S 2.118(7) 2_565 ?
Li1 O1S 2.118(7) . ?
O1S C1S 1.440(4) . ?
O1S C2S 1.442(4) . ?
O2S C4S 1.447(4) . ?
O2S C3S 1.449(4) . ?
C2S C3S 1.529(5) . ?
Li2 O4S 2.090(7) 3_565 ?
Li2 O4S 2.090(7) . ?
Li2 O4S 2.090(7) 2_665 ?
Li2 O3S 2.130(7) . ?
Li2 O3S 2.130(7) 3_565 ?
Li2 O3S 2.130(7) 2_665 ?
O3S C6S 1.443(4) . ?
O3S C5S 1.449(4) . ?
O4S C8S 1.445(4) . ?
O4S C7S 1.479(4) . ?
C6S C7S 1.542(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
O1 Y1 O2 76.09(7) . . ?
O1 Y1 N2 116.32(12) . . ?
O2 Y1 N2 106.10(11) . . ?
O1 Y1 N1 163.32(10) . . ?
O2 Y1 N1 108.79(11) . . ?
N2 Y1 N1 78.28(10) . . ?
O1 Y1 O2 74.28(8) . 2_565 ?
O2 Y1 O2 115.17(13) . 2_565 ?
N2 Y1 O2 138.71(11) . 2_565 ?
N1 Y1 O2 89.41(10) . 2_565 ?
O1 Y1 C14 141.38(11) . . ?
O2 Y1 C14 96.46(10) . . ?
N2 Y1 C14 28.71(11) . . ?
N1 Y1 C14 55.02(11) . . ?
O2 Y1 C14 139.31(11) 2_565 . ?
O1 Y1 C13 167.57(9) . . ?
O2 Y1 C13 97.89(10) . . ?
N2 Y1 C13 54.37(10) . . ?
N1 Y1 C13 29.03(10) . . ?
O2 Y1 C13 118.12(11) 2_565 . ?
C14 Y1 C13 27.29(11) . . ?
O1 Y1 Y1 36.08(5) . 2_565 ?
O2 Y1 Y1 94.74(5) . 2_565 ?
N2 Y1 Y1 139.54(7) . 2_565 ?
N1 Y1 Y1 127.41(7) . 2_565 ?
O2 Y1 Y1 38.26(7) 2_565 2_565 ?
C14 Y1 Y1 166.56(8) . 2_565 ?
C13 Y1 Y1 156.35(8) . 2_565 ?
O1 Y1 Y1 36.08(5) . 3_455 ?
O2 Y1 Y1 40.07(6) . 3_455 ?
N2 Y1 Y1 119.13(9) . 3_455 ?
N1 Y1 Y1 145.31(8) . 3_455 ?
O2 Y1 Y1 93.15(7) 2_565 3_455 ?
C14 Y1 Y1 127.12(9) . 3_455 ?
C13 Y1 Y1 137.35(8) . 3_455 ?
Y1 Y1 Y1 60.0 2_565 3_455 ?
C13 N1 C1 118.0(2) . . ?
C13 N1 Y1 100.8(2) . . ?
C1 N1 Y1 141.17(18) . . ?
C14 N2 C17 119.2(3) . . ?
C14 N2 Y1 100.5(2) . . ?
C17 N2 Y1 138.8(2) . . ?
Y1 O1 Y1 107.84(10) 3_455 . ?
Y1 O1 Y1 107.84(10) 3_455 2_565 ?
Y1 O1 Y1 107.84(10) . 2_565 ?
C29 O2 Y1 123.2(2) . . ?
C29 O2 Y1 133.1(3) . 3_455 ?
Y1 O2 Y1 101.67(10) . 3_455 ?
C2 C1 C6 117.9(2) . . ?
C2 C1 N1 122.1(2) . . ?
C6 C1 N1 119.8(3) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 120.9(2) . . ?
C3 C2 C7 119.1(2) . . ?
C4 C3 C2 122.3(3) . . ?
C5 C4 C3 119.6(4) . . ?
C6 C5 C4 120.8(5) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C10 119.3(4) . . ?
C1 C6 C10 121.3(4) . . ?
C2 C7 C9 114.9(6) . . ?
C2 C7 C8' 121.4(6) . . ?
C9 C7 C8' 122.3(7) . . ?
C2 C7 C9' 113.3(7) . . ?
C9 C7 C9' 40.7(7) . . ?
C8' C7 C9' 102.1(8) . . ?
C2 C7 C8 111.2(5) . . ?
C9 C7 C8 114.6(7) . . ?
C8' C7 C8 32.4(7) . . ?
C9' C7 C8 79.6(6) . . ?
C12 C10 C6 111.5(5) . . ?
C12 C10 C11 111.7(5) . . ?
C6 C10 C11 112.4(4) . . ?
C14 C13 N1 121.3(3) . . ?
C14 C13 C15 121.6(3) . . ?
N1 C13 C15 116.2(3) . . ?
C14 C13 Y1 75.45(19) . . ?
N1 C13 Y1 50.19(15) . . ?
C15 C13 Y1 146.3(3) . . ?
C13 C14 N2 122.4(3) . . ?
C13 C14 C16 120.0(3) . . ?
N2 C14 C16 117.1(3) . . ?
C13 C14 Y1 77.26(19) . . ?
N2 C14 Y1 50.75(15) . . ?
C16 C14 Y1 145.1(3) . . ?
C18 C17 C22 120.1(3) . . ?
C18 C17 N2 118.8(3) . . ?
C22 C17 N2 121.1(3) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C23 118.7(3) . . ?
C17 C18 C23 120.8(3) . . ?
C18 C19 C20 120.9(3) . . ?
C21 C20 C19 119.6(4) . . ?
C20 C21 C22 121.0(5) . . ?
C21 C22 C17 118.1(4) . . ?
C21 C22 C26 119.1(4) . . ?
C17 C22 C26 122.8(4) . . ?
C24 C23 C25 111.4(5) . . ?
C24 C23 C18 114.0(4) . . ?
C25 C23 C18 109.3(5) . . ?
C22 C26 C28 111.2(5) . . ?
C22 C26 C27 107.9(4) . . ?
C28 C26 C27 111.2(5) . . ?
O2S Li1 O2S 89.6(4) 3_455 . ?
O2S Li1 O2S 89.6(4) 3_455 2_565 ?
O2S Li1 O2S 89.6(4) . 2_565 ?
O2S Li1 O1S 75.81(15) 3_455 3_455 ?
O2S Li1 O1S 101.37(19) . 3_455 ?
O2S Li1 O1S 161.5(2) 2_565 3_455 ?
O2S Li1 O1S 101.37(19) 3_455 2_565 ?
O2S Li1 O1S 161.5(2) . 2_565 ?
O2S Li1 O1S 75.81(15) 2_565 2_565 ?
O1S Li1 O1S 95.7(4) 3_455 2_565 ?
O2S Li1 O1S 161.5(2) 3_455 . ?
O2S Li1 O1S 75.81(15) . . ?
O2S Li1 O1S 101.37(19) 2_565 . ?
O1S Li1 O1S 95.7(4) 3_455 . ?
O1S Li1 O1S 95.7(4) 2_565 . ?
C1S O1S C2S 109.9(5) . . ?
C1S O1S Li1 126.1(4) . . ?
C2S O1S Li1 116.9(4) . . ?
C4S O2S C3S 107.1(4) . . ?
C4S O2S Li1 126.6(4) . . ?
C3S O2S Li1 114.8(4) . . ?
O1S C2S C3S 104.7(5) . . ?
O2S C3S C2S 107.9(4) . . ?
O4S Li2 O4S 95.1(4) 3_565 . ?
O4S Li2 O4S 95.1(4) 3_565 2_665 ?
O4S Li2 O4S 95.1(4) . 2_665 ?
O4S Li2 O3S 96.63(18) 3_565 . ?
O4S Li2 O3S 80.55(15) . . ?
O4S Li2 O3S 167.8(3) 2_665 . ?
O4S Li2 O3S 80.55(15) 3_565 3_565 ?
O4S Li2 O3S 167.8(3) . 3_565 ?
O4S Li2 O3S 96.63(18) 2_665 3_565 ?
O3S Li2 O3S 88.6(4) . 3_565 ?
O4S Li2 O3S 167.8(3) 3_565 2_665 ?
O4S Li2 O3S 96.63(18) . 2_665 ?
O4S Li2 O3S 80.55(15) 2_665 2_665 ?
O3S Li2 O3S 88.6(4) . 2_665 ?
O3S Li2 O3S 88.6(4) 3_565 2_665 ?
C6S O3S C5S 116.5(6) . . ?
C6S O3S Li2 110.8(4) . . ?
C5S O3S Li2 123.6(4) . . ?
C8S O4S C7S 94.5(5) . . ?
C8S O4S Li2 132.2(6) . . ?
C7S O4S Li2 111.8(4) . . ?
O3S C6S C7S 110.5(4) . . ?
O4S C7S C6S 106.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.102
