# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1048580'
_audit_update_record             
;
2015-02-10 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          116-120
_chemical_formula_moiety         'C94 H120 N6 O2 Y2'
_chemical_formula_sum            'C94 H120 N6 O2 Y2'
_chemical_formula_weight         1543.83

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   'P 1 21/n 1'

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

_cell_length_a                   13.160(7)
_cell_length_b                   16.367(8)
_cell_length_c                   19.701(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.837(4)
_cell_angle_gamma                90.00
_cell_volume                     4120(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6257
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35619
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8083
_reflns_number_gt                5504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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)+(0.0243P)²+9.6610P] 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_number_reflns         8083
_refine_ls_number_parameters     471
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.127
_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 0.47651(4) 0.04712(3) 0.86507(3) 0.02983(16) Uani 1 1 d . . .
O1 O 0.3644(3) -0.0634(2) 0.8319(2) 0.0393(10) Uani 1 1 d . . .
N1 N 0.4923(3) 0.1101(3) 0.9740(2) 0.0292(11) Uani 1 1 d . . .
N2 N 0.6085(3) 0.0774(3) 0.8195(2) 0.0315(11) Uani 1 1 d . . .
N3 N 0.3941(3) 0.1225(3) 0.7771(2) 0.0328(11) Uani 1 1 d . . .
C1 C 0.4699(4) 0.0343(3) 1.0029(3) 0.0288(13) Uani 1 1 d . . .
C2 C 0.3830(4) 0.0333(3) 1.0384(3) 0.0314(13) Uani 1 1 d . . .
H2 H 0.3229 -0.0016 1.0142 0.038 Uiso 1 1 calc R . .
C3 C 0.3528(4) 0.1058(4) 1.0606(3) 0.0380(15) Uani 1 1 d . . .
H3 H 0.3000 0.1065 1.0861 0.046 Uiso 1 1 calc R . .
C4 C 0.3981(4) 0.1804(4) 1.0467(3) 0.0378(15) Uani 1 1 d . . .
H4 H 0.3860 0.2294 1.0694 0.045 Uiso 1 1 calc R . .
C5 C 0.4601(4) 0.1804(3) 0.9993(3) 0.0270(13) Uani 1 1 d . . .
C6 C 0.4919(4) 0.2574(3) 0.9701(3) 0.0327(14) Uani 1 1 d . . .
C7 C 0.4366(5) 0.3302(3) 0.9692(3) 0.0407(16) Uani 1 1 d . . .
H7 H 0.3770 0.3310 0.9884 0.049 Uiso 1 1 calc R . .
C8 C 0.4661(5) 0.4013(4) 0.9412(3) 0.0470(17) Uani 1 1 d . . .
H8 H 0.4263 0.4497 0.9412 0.056 Uiso 1 1 calc R . .
C9 C 0.5529(5) 0.4024(4) 0.9133(3) 0.0493(18) Uani 1 1 d . . .
H9 H 0.5726 0.4512 0.8936 0.059 Uiso 1 1 calc R . .
C10 C 0.6106(5) 0.3317(4) 0.9145(3) 0.0431(16) Uani 1 1 d . . .
H10 H 0.6707 0.3318 0.8956 0.052 Uiso 1 1 calc R . .
C11 C 0.5813(5) 0.2598(3) 0.9431(3) 0.0354(14) Uani 1 1 d . . .
H11 H 0.6225 0.2119 0.9444 0.042 Uiso 1 1 calc R . .
C12 C 0.5793(4) 0.1405(3) 0.7642(3) 0.0301(13) Uani 1 1 d . . .
H12A H 0.5744 0.1148 0.7180 0.036 Uiso 1 1 calc R . .
H12B H 0.6348 0.1826 0.7712 0.036 Uiso 1 1 calc R . .
C13 C 0.4751(4) 0.1812(3) 0.7647(3) 0.0337(14) Uani 1 1 d . . .
H13A H 0.4871 0.2236 0.8016 0.040 Uiso 1 1 calc R . .
H13B H 0.4480 0.2089 0.7192 0.040 Uiso 1 1 calc R . .
C14 C 0.7008(4) 0.0349(3) 0.8136(3) 0.0324(14) Uani 1 1 d . . .
C15 C 0.6956(5) -0.0274(4) 0.7620(3) 0.0423(16) Uani 1 1 d . . .
C16 C 0.7876(5) -0.0656(4) 0.7554(4) 0.0515(18) Uani 1 1 d . . .
H16 H 0.7841 -0.1051 0.7195 0.062 Uiso 1 1 calc R . .
C17 C 0.8843(5) -0.0477(4) 0.7996(4) 0.0561(19) Uani 1 1 d . . .
H17 H 0.9459 -0.0751 0.7947 0.067 Uiso 1 1 calc R . .
C18 C 0.8886(5) 0.0102(4) 0.8502(4) 0.0500(18) Uani 1 1 d . . .
H18 H 0.9544 0.0224 0.8808 0.060 Uiso 1 1 calc R . .
C19 C 0.7993(4) 0.0524(4) 0.8586(3) 0.0356(14) Uani 1 1 d . . .
C20 C 0.5910(5) -0.0547(4) 0.7149(3) 0.0445(16) Uani 1 1 d . . .
H20 H 0.5355 -0.0175 0.7240 0.053 Uiso 1 1 calc R . .
C21 C 0.5882(6) -0.0498(5) 0.6372(3) 0.070(2) Uani 1 1 d . . .
H21A H 0.6445 -0.0835 0.6273 0.083 Uiso 1 1 calc R . .
H21B H 0.5978 0.0071 0.6245 0.083 Uiso 1 1 calc R . .
H21C H 0.5205 -0.0698 0.6100 0.083 Uiso 1 1 calc R . .
C22 C 0.5648(6) -0.1413(4) 0.7342(4) 0.069(2) Uani 1 1 d . . .
H22A H 0.6156 -0.1797 0.7231 0.083 Uiso 1 1 calc R . .
H22B H 0.4943 -0.1559 0.7076 0.083 Uiso 1 1 calc R . .
H22C H 0.5678 -0.1438 0.7844 0.083 Uiso 1 1 calc R . .
C23 C 0.8111(5) 0.1182(4) 0.9143(3) 0.0391(15) Uani 1 1 d . . .
H23 H 0.7395 0.1297 0.9211 0.047 Uiso 1 1 calc R . .
C24 C 0.8517(5) 0.1979(4) 0.8902(3) 0.0516(18) Uani 1 1 d . . .
H24A H 0.8004 0.2192 0.8496 0.062 Uiso 1 1 calc R . .
H24B H 0.9181 0.1876 0.8774 0.062 Uiso 1 1 calc R . .
H24C H 0.8628 0.2380 0.9282 0.062 Uiso 1 1 calc R . .
C25 C 0.8798(5) 0.0933(4) 0.9859(3) 0.0496(17) Uani 1 1 d . . .
H25A H 0.9522 0.0859 0.9822 0.060 Uiso 1 1 calc R . .
H25B H 0.8537 0.0419 1.0010 0.060 Uiso 1 1 calc R . .
H25C H 0.8772 0.1361 1.0203 0.060 Uiso 1 1 calc R . .
C26 C 0.2900(5) 0.1361(4) 0.7367(3) 0.0389(15) Uani 1 1 d . . .
C27 C 0.2095(5) 0.1546(4) 0.7715(3) 0.0474(17) Uani 1 1 d . . .
C28 C 0.1070(5) 0.1643(5) 0.7315(4) 0.063(2) Uani 1 1 d . . .
H28 H 0.0528 0.1749 0.7547 0.075 Uiso 1 1 calc R . .
C29 C 0.0821(5) 0.1590(5) 0.6600(3) 0.056(2) Uani 1 1 d . . .
H29 H 0.0121 0.1673 0.6340 0.068 Uiso 1 1 calc R . .
C30 C 0.1604(5) 0.1414(4) 0.6264(3) 0.0440(16) Uani 1 1 d . . .
H30 H 0.1431 0.1377 0.5768 0.053 Uiso 1 1 calc R . .
C31 C 0.2640(5) 0.1288(4) 0.6626(3) 0.0385(15) Uani 1 1 d . . .
C32 C 0.2321(5) 0.1620(5) 0.8498(3) 0.056(2) Uani 1 1 d . . .
H32 H 0.3096 0.1592 0.8688 0.067 Uiso 1 1 calc R . .
C33 C 0.1931(7) 0.2413(5) 0.8744(4) 0.084(3) Uani 1 1 d . . .
H33A H 0.1167 0.2441 0.8579 0.101 Uiso 1 1 calc R . .
H33B H 0.2248 0.2876 0.8556 0.101 Uiso 1 1 calc R . .
H33C H 0.2124 0.2433 0.9256 0.101 Uiso 1 1 calc R . .
C34 C 0.1823(7) 0.0926(4) 0.8819(4) 0.079(3) Uani 1 1 d . . .
H34A H 0.2122 0.0404 0.8719 0.094 Uiso 1 1 calc R . .
H34B H 0.1066 0.0924 0.8619 0.094 Uiso 1 1 calc R . .
H34C H 0.1961 0.1004 0.9327 0.094 Uiso 1 1 calc R . .
C35 C 0.3444(5) 0.1038(4) 0.6219(3) 0.0429(16) Uani 1 1 d . . .
H35 H 0.4111 0.0896 0.6563 0.052 Uiso 1 1 calc R . .
C36 C 0.3677(5) 0.1726(4) 0.5744(3) 0.0515(18) Uani 1 1 d . . .
H36A H 0.3965 0.2200 0.6030 0.062 Uiso 1 1 calc R . .
H36B H 0.3029 0.1884 0.5409 0.062 Uiso 1 1 calc R . .
H36C H 0.4187 0.1532 0.5490 0.062 Uiso 1 1 calc R . .
C37 C 0.3074(5) 0.0280(4) 0.5758(3) 0.0567(19) Uani 1 1 d . . .
H37A H 0.2422 0.0408 0.5415 0.068 Uiso 1 1 calc R . .
H37B H 0.2954 -0.0175 0.6054 0.068 Uiso 1 1 calc R . .
H37C H 0.3612 0.0125 0.5514 0.068 Uiso 1 1 calc R . .
C38 C 0.3152(5) -0.1174(4) 0.8735(3) 0.0520(19) Uani 1 1 d . . .
H38A H 0.3088 -0.0897 0.9170 0.062 Uiso 1 1 calc R . .
H38B H 0.3570 -0.1678 0.8861 0.062 Uiso 1 1 calc R . .
C39 C 0.2078(5) -0.1375(4) 0.8280(3) 0.0555(19) Uani 1 1 d . . .
H39A H 0.1997 -0.1973 0.8212 0.067 Uiso 1 1 calc R . .
H39B H 0.1523 -0.1174 0.8500 0.067 Uiso 1 1 calc R . .
C40 C 0.2008(5) -0.0951(5) 0.7587(4) 0.060(2) Uani 1 1 d . . .
H40A H 0.1667 -0.1305 0.7190 0.072 Uiso 1 1 calc R . .
H40B H 0.1615 -0.0431 0.7559 0.072 Uiso 1 1 calc R . .
C41 C 0.3135(6) -0.0799(4) 0.7591(4) 0.061(2) Uani 1 1 d . . .
H41A H 0.3446 -0.1285 0.7419 0.074 Uiso 1 1 calc R . .
H41B H 0.3202 -0.0326 0.7292 0.074 Uiso 1 1 calc R . .
C42A C 0.2478(14) 0.3991(12) 1.0773(8) 0.071(6) Uiso 0.60 1 d PD A 1
H42A H 0.2630 0.4469 1.0542 0.086 Uiso 0.60 1 calc PR A 1
C43A C 0.3043(10) 0.3863(7) 1.1434(6) 0.063(4) Uiso 0.60 1 d PD A 1
H43A H 0.3563 0.4235 1.1669 0.075 Uiso 0.60 1 calc PR A 1
C44A C 0.2808(11) 0.3147(8) 1.1744(8) 0.062(4) Uiso 0.60 1 d PD A 1
H44A H 0.3193 0.3015 1.2203 0.074 Uiso 0.60 1 calc PR A 1
C45A C 0.1998(14) 0.2602(11) 1.1387(9) 0.071(6) Uiso 0.60 1 d PD A 1
H45A H 0.1841 0.2118 1.1609 0.085 Uiso 0.60 1 calc PR A 1
C46A C 0.1457(11) 0.2792(8) 1.0720(8) 0.071(4) Uiso 0.60 1 d PD A 1
H46A H 0.0914 0.2443 1.0477 0.085 Uiso 0.60 1 calc PR A 1
C47A C 0.1700(11) 0.3486(8) 1.0408(9) 0.050(4) Uiso 0.60 1 d PD A 1
H47A H 0.1337 0.3619 0.9944 0.060 Uiso 0.60 1 calc PR A 1
C42B C 0.233(3) 0.377(2) 1.0816(14) 0.099(13) Uiso 0.40 1 d PD B 2
H42B H 0.2604 0.4298 1.0785 0.119 Uiso 0.40 1 calc PR B 2
C43B C 0.2614(19) 0.3379(14) 1.1463(14) 0.084(8) Uiso 0.40 1 d PD B 2
H43B H 0.3086 0.3635 1.1844 0.100 Uiso 0.40 1 calc PR B 2
C44B C 0.2209(18) 0.2626(13) 1.1545(12) 0.049(7) Uiso 0.40 1 d PD B 2
H44B H 0.2430 0.2317 1.1962 0.059 Uiso 0.40 1 calc PR B 2
C45B C 0.1434(14) 0.2337(11) 1.0962(9) 0.057(5) Uiso 0.40 1 d PD B 2
H45B H 0.1050 0.1863 1.1027 0.068 Uiso 0.40 1 calc PR B 2
C46B C 0.1194(17) 0.2708(13) 1.0287(11) 0.075(6) Uiso 0.40 1 d PD B 2
H46B H 0.0720 0.2458 0.9904 0.090 Uiso 0.40 1 calc PR B 2
C47B C 0.167(3) 0.3447(19) 1.0208(17) 0.130(17) Uiso 0.40 1 d PD B 2
H47B H 0.1564 0.3717 0.9769 0.157 Uiso 0.40 1 calc PR B 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 N3 2.192(5) . ?
Y1 N2 2.194(4) . ?
Y1 O1 2.327(4) . ?
Y1 N1 2.344(5) . ?
Y1 C2 2.661(5) 3_657 ?
Y1 C1 2.746(5) . ?
Y1 C1 2.857(5) 3_657 ?
Y1 C13 2.952(6) . ?
O1 C41 1.456(7) . ?
O1 C38 1.458(6) . ?
N1 C5 1.362(6) . ?
N1 C1 1.424(6) . ?
N2 C14 1.429(6) . ?
N2 C12 1.483(6) . ?
N3 C26 1.427(7) . ?
N3 C13 1.498(6) . ?
C1 C1 1.396(10) 3_657 ?
C1 C2 1.476(7) . ?
C1 Y1 2.857(5) 3_657 ?
C2 C3 1.357(7) . ?
C2 Y1 2.661(5) 3_657 ?
C2 H2 1.0000 . ?
C3 C4 1.414(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.486(7) . ?
C6 C7 1.395(7) . ?
C6 C11 1.402(7) . ?
C7 C8 1.381(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.527(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.413(8) . ?
C14 C15 1.431(8) . ?
C15 C16 1.396(8) . ?
C15 C20 1.532(8) . ?
C16 C17 1.391(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(8) . ?
C18 H18 0.9500 . ?
C19 C23 1.520(8) . ?
C20 C21 1.523(8) . ?
C20 C22 1.528(9) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(8) . ?
C23 C25 1.538(8) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.423(8) . ?
C26 C27 1.425(8) . ?
C27 C28 1.399(8) . ?
C27 C32 1.506(8) . ?
C28 C29 1.371(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(8) . ?
C30 H30 0.9500 . ?
C31 C35 1.528(8) . ?
C32 C33 1.518(10) . ?
C32 C34 1.522(9) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.542(8) . ?
C35 C37 1.546(8) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.517(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.515(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.501(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42A C43A 1.353(14) . ?
C42A C47A 1.377(15) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.389(14) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.438(14) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.372(15) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.366(14) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C42B C43B 1.391(18) . ?
C42B C47B 1.400(19) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.367(17) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.421(17) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.427(17) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.390(18) . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?

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
N3 Y1 N2 80.78(17) . . ?
N3 Y1 O1 93.13(15) . . ?
N2 Y1 O1 124.86(16) . . ?
N3 Y1 N1 113.28(17) . . ?
N2 Y1 N1 111.68(16) . . ?
O1 Y1 N1 120.68(15) . . ?
N3 Y1 C2 166.21(16) . 3_657 ?
N2 Y1 C2 85.49(17) . 3_657 ?
O1 Y1 C2 95.84(16) . 3_657 ?
N1 Y1 C2 70.68(16) . 3_657 ?
N3 Y1 C1 134.29(16) . . ?
N2 Y1 C1 129.58(16) . . ?
O1 Y1 C1 92.92(15) . . ?
N1 Y1 C1 31.24(14) . . ?
C2 Y1 C1 55.71(16) 3_657 . ?
N3 Y1 C1 161.88(16) . 3_657 ?
N2 Y1 C1 115.51(16) . 3_657 ?
O1 Y1 C1 83.97(15) . 3_657 ?
N1 Y1 C1 54.79(15) . 3_657 ?
C2 Y1 C1 30.77(15) 3_657 3_657 ?
C1 Y1 C1 28.8(2) . 3_657 ?
N3 Y1 C13 29.41(15) . . ?
N2 Y1 C13 55.71(15) . . ?
O1 Y1 C13 119.19(15) . . ?
N1 Y1 C13 105.75(16) . . ?
C2 Y1 C13 137.60(16) 3_657 . ?
C1 Y1 C13 136.27(16) . . ?
C1 Y1 C13 156.59(16) 3_657 . ?
C41 O1 C38 106.2(4) . . ?
C41 O1 Y1 122.2(3) . . ?
C38 O1 Y1 130.5(4) . . ?
C5 N1 C1 118.5(4) . . ?
C5 N1 Y1 137.7(4) . . ?
C1 N1 Y1 90.1(3) . . ?
C14 N2 C12 110.8(4) . . ?
C14 N2 Y1 134.0(4) . . ?
C12 N2 Y1 111.5(3) . . ?
C26 N3 C13 115.7(4) . . ?
C26 N3 Y1 139.2(4) . . ?
C13 N3 Y1 104.7(3) . . ?
C1 C1 N1 119.5(6) 3_657 . ?
C1 C1 C2 123.3(6) 3_657 . ?
N1 C1 C2 117.3(4) . . ?
C1 C1 Y1 80.0(4) 3_657 . ?
N1 C1 Y1 58.6(3) . . ?
C2 C1 Y1 132.9(4) . . ?
C1 C1 Y1 71.2(4) 3_657 3_657 ?
N1 C1 Y1 137.8(4) . 3_657 ?
C2 C1 Y1 67.3(3) . 3_657 ?
Y1 C1 Y1 151.2(2) . 3_657 ?
C3 C2 C1 117.5(5) . . ?
C3 C2 Y1 114.2(4) . 3_657 ?
C1 C2 Y1 82.0(3) . 3_657 ?
C3 C2 H2 113.2 . . ?
C1 C2 H2 113.2 . . ?
Y1 C2 H2 113.2 3_657 . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C6 115.7(5) . . ?
C4 C5 C6 122.0(5) . . ?
C7 C6 C11 116.9(5) . . ?
C7 C6 C5 122.4(5) . . ?
C11 C6 C5 120.7(5) . . ?
C8 C7 C6 122.0(6) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 120.5(6) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 120.9(6) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
N2 C12 C13 112.0(4) . . ?
N2 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 C12 113.3(4) . . ?
N3 C13 Y1 45.9(2) . . ?
C12 C13 Y1 79.5(3) . . ?
N3 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
Y1 C13 H13A 93.1 . . ?
N3 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
Y1 C13 H13B 152.7 . . ?
H13A C13 H13B 107.7 . . ?
C19 C14 N2 121.4(5) . . ?
C19 C14 C15 118.1(5) . . ?
N2 C14 C15 120.5(5) . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 C20 119.2(6) . . ?
C14 C15 C20 121.4(5) . . ?
C17 C16 C15 122.1(6) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 122.4(6) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C14 119.6(6) . . ?
C18 C19 C23 119.3(5) . . ?
C14 C19 C23 121.1(5) . . ?
C21 C20 C22 110.3(6) . . ?
C21 C20 C15 113.2(5) . . ?
C22 C20 C15 110.1(5) . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C15 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 111.3(5) . . ?
C19 C23 C25 114.3(5) . . ?
C24 C23 C25 109.8(5) . . ?
C19 C23 H23 107.0 . . ?
C24 C23 H23 107.0 . . ?
C25 C23 H23 107.0 . . ?
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 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 119.1(5) . . ?
C31 C26 N3 121.5(5) . . ?
C27 C26 N3 119.3(5) . . ?
C28 C27 C26 118.8(6) . . ?
C28 C27 C32 119.7(6) . . ?
C26 C27 C32 121.5(5) . . ?
C29 C28 C27 122.2(6) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 118.9(6) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C31 122.4(6) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C26 118.6(6) . . ?
C30 C31 C35 119.1(6) . . ?
C26 C31 C35 122.3(5) . . ?
C27 C32 C33 113.4(6) . . ?
C27 C32 C34 111.5(6) . . ?
C33 C32 C34 107.0(6) . . ?
C27 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 112.8(5) . . ?
C31 C35 C37 111.3(5) . . ?
C36 C35 C37 108.0(5) . . ?
C31 C35 H35 108.2 . . ?
C36 C35 H35 108.2 . . ?
C37 C35 H35 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 106.0(5) . . ?
O1 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
O1 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C40 C39 C38 106.3(5) . . ?
C40 C39 H39A 110.5 . . ?
C38 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C41 C40 C39 102.9(5) . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
O1 C41 C40 104.9(5) . . ?
O1 C41 H41A 110.8 . . ?
C40 C41 H41A 110.8 . . ?
O1 C41 H41B 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.8 . . ?
C43A C42A C47A 125.3(17) . . ?
C43A C42A H42A 117.3 . . ?
C47A C42A H42A 117.3 . . ?
C42A C43A C44A 115.2(14) . . ?
C42A C43A H43A 122.4 . . ?
C44A C43A H43A 122.4 . . ?
C43A C44A C45A 121.7(15) . . ?
C43A C44A H44A 119.1 . . ?
C45A C44A H44A 119.1 . . ?
C46A C45A C44A 118.7(16) . . ?
C46A C45A H45A 120.6 . . ?
C44A C45A H45A 120.6 . . ?
C47A C46A C45A 119.7(15) . . ?
C47A C46A H46A 120.1 . . ?
C45A C46A H46A 120.1 . . ?
C46A C47A C42A 119.3(16) . . ?
C46A C47A H47A 120.4 . . ?
C42A C47A H47A 120.4 . . ?
C43B C42B C47B 126(3) . . ?
C43B C42B H42B 116.9 . . ?
C47B C42B H42B 116.9 . . ?
C44B C43B C42B 119(3) . . ?
C44B C43B H43B 120.3 . . ?
C42B C43B H43B 120.3 . . ?
C43B C44B C45B 115(2) . . ?
C43B C44B H44B 122.3 . . ?
C45B C44B H44B 122.3 . . ?
C44B C45B C46B 124.5(19) . . ?
C44B C45B H45B 117.7 . . ?
C46B C45B H45B 117.7 . . ?
C47B C46B C45B 118(2) . . ?
C47B C46B H46B 121.0 . . ?
C45B C46B H46B 121.0 . . ?
C46B C47B C42B 116(3) . . ?
C46B C47B H47B 122.2 . . ?
C42B C47B H47B 122.2 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.086
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1048581'
_audit_update_record             
;
2015-02-10 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          116-120
_chemical_formula_moiety         'C98 H128 N6 O2 Y2'
_chemical_formula_sum            'C98 H128 N6 O2 Y2'
_chemical_formula_weight         1599.94

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   'P 1 21/n 1'

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

_cell_length_a                   13.324(6)
_cell_length_b                   16.849(7)
_cell_length_c                   19.590(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.350(5)
_cell_angle_gamma                90.00
_cell_volume                     4261(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7506
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40751
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.49
_reflns_number_total             9727
_reflns_number_gt                6791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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)+(0.0580P)²+7.0358P] 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_number_reflns         9727
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.47377(3) 0.04499(2) 0.363507(18) 0.02234(11) Uani 1 1 d . . .
O1 O 0.3657(2) -0.06441(16) 0.32991(15) 0.0327(6) Uani 1 1 d . . .
N1 N 0.4870(2) 0.10634(17) 0.47229(16) 0.0233(7) Uani 1 1 d . . .
N2 N 0.3924(2) 0.11607(18) 0.27192(16) 0.0247(7) Uani 1 1 d . . .
N3 N 0.6038(2) 0.07411(18) 0.31734(15) 0.0227(7) Uani 1 1 d . . .
C1 C 0.4684(3) 0.0331(2) 0.50283(19) 0.0237(8) Uani 1 1 d . . .
C2 C 0.6168(3) -0.0296(2) 0.46225(19) 0.0255(8) Uani 1 1 d . . .
H2 H 0.6750 0.0056 0.4868 0.031 Uiso 1 1 calc R . .
C3 C 0.6492(3) -0.0994(2) 0.4394(2) 0.0290(9) Uani 1 1 d . . .
H3 H 0.7012 -0.0986 0.4138 0.035 Uiso 1 1 calc R . .
C4 C 0.3937(3) 0.1731(2) 0.54676(19) 0.0261(8) Uani 1 1 d . . .
H4 H 0.3816 0.2203 0.5700 0.031 Uiso 1 1 calc R . .
C5 C 0.4539(3) 0.1738(2) 0.49809(19) 0.0245(8) Uani 1 1 d . . .
C6 C 0.4833(3) 0.2501(2) 0.46964(19) 0.0250(8) Uani 1 1 d . . .
C7 C 0.4279(3) 0.3205(2) 0.4717(2) 0.0292(9) Uani 1 1 d . . .
H7 H 0.3705 0.3201 0.4924 0.035 Uiso 1 1 calc R . .
C8 C 0.4555(3) 0.3910(2) 0.4441(2) 0.0305(9) Uani 1 1 d . . .
H8 H 0.4166 0.4378 0.4463 0.037 Uiso 1 1 calc R . .
C9 C 0.5381(3) 0.3944(2) 0.4137(2) 0.0304(9) Uani 1 1 d . . .
C10 C 0.5942(3) 0.3247(2) 0.4120(2) 0.0296(9) Uani 1 1 d . . .
H10 H 0.6519 0.3258 0.3916 0.035 Uiso 1 1 calc R . .
C11 C 0.5678(3) 0.2538(2) 0.4394(2) 0.0277(8) Uani 1 1 d . . .
H11 H 0.6076 0.2074 0.4375 0.033 Uiso 1 1 calc R . .
C12 C 0.5662(4) 0.4708(2) 0.3832(2) 0.0391(10) Uani 1 1 d . . .
H12A H 0.5471 0.5157 0.4091 0.047 Uiso 1 1 calc R . .
H12B H 0.5289 0.4744 0.3334 0.047 Uiso 1 1 calc R . .
H12C H 0.6410 0.4720 0.3872 0.047 Uiso 1 1 calc R . .
C13 C 0.4710(3) 0.1733(2) 0.2596(2) 0.0266(8) Uani 1 1 d . . .
H13A H 0.4833 0.2144 0.2969 0.032 Uiso 1 1 calc R . .
H13B H 0.4437 0.2001 0.2137 0.032 Uiso 1 1 calc R . .
C14 C 0.5740(3) 0.1325(2) 0.25945(19) 0.0250(8) Uani 1 1 d . . .
H14A H 0.5674 0.1052 0.2138 0.030 Uiso 1 1 calc R . .
H14B H 0.6290 0.1731 0.2645 0.030 Uiso 1 1 calc R . .
C15 C 0.2905(3) 0.1306(2) 0.2315(2) 0.0277(8) Uani 1 1 d . . .
C16 C 0.2108(3) 0.1494(3) 0.2657(2) 0.0341(10) Uani 1 1 d . . .
C17 C 0.1114(3) 0.1656(3) 0.2257(2) 0.0436(12) Uani 1 1 d . . .
H17 H 0.0588 0.1780 0.2490 0.052 Uiso 1 1 calc R . .
C18 C 0.0867(3) 0.1641(3) 0.1529(2) 0.0399(11) Uani 1 1 d . . .
H18 H 0.0188 0.1771 0.1265 0.048 Uiso 1 1 calc R . .
C19 C 0.1627(3) 0.1433(3) 0.1190(2) 0.0341(9) Uani 1 1 d . . .
H19 H 0.1455 0.1406 0.0690 0.041 Uiso 1 1 calc R . .
C20 C 0.2640(3) 0.1261(2) 0.1565(2) 0.0281(8) Uani 1 1 d . . .
C21 C 0.2320(3) 0.1547(3) 0.3452(2) 0.0382(11) Uani 1 1 d . . .
H21 H 0.3085 0.1493 0.3648 0.046 Uiso 1 1 calc R . .
C22 C 0.1805(6) 0.0876(3) 0.3746(3) 0.075(2) Uani 1 1 d . . .
H22A H 0.2061 0.0368 0.3614 0.091 Uiso 1 1 calc R . .
H22B H 0.1053 0.0907 0.3554 0.091 Uiso 1 1 calc R . .
H22C H 0.1966 0.0919 0.4261 0.091 Uiso 1 1 calc R . .
C23 C 0.1993(5) 0.2322(3) 0.3712(3) 0.0608(16) Uani 1 1 d . . .
H23A H 0.1245 0.2392 0.3527 0.073 Uiso 1 1 calc R . .
H23B H 0.2361 0.2759 0.3550 0.073 Uiso 1 1 calc R . .
H23C H 0.2161 0.2319 0.4228 0.073 Uiso 1 1 calc R . .
C24 C 0.3404(3) 0.0989(2) 0.1154(2) 0.0323(9) Uani 1 1 d . . .
H24 H 0.4064 0.0842 0.1501 0.039 Uiso 1 1 calc R . .
C25 C 0.3008(4) 0.0251(3) 0.0704(2) 0.0418(11) Uani 1 1 d . . .
H25A H 0.2388 0.0391 0.0337 0.050 Uiso 1 1 calc R . .
H25B H 0.2837 -0.0166 0.1005 0.050 Uiso 1 1 calc R . .
H25C H 0.3548 0.0060 0.0484 0.050 Uiso 1 1 calc R . .
C26 C 0.3649(4) 0.1642(3) 0.0676(2) 0.0430(11) Uani 1 1 d . . .
H26A H 0.3938 0.2104 0.0963 0.052 Uiso 1 1 calc R . .
H26B H 0.3012 0.1798 0.0332 0.052 Uiso 1 1 calc R . .
H26C H 0.4154 0.1444 0.0429 0.052 Uiso 1 1 calc R . .
C27 C 0.6962(3) 0.0330(2) 0.31469(19) 0.0243(8) Uani 1 1 d . . .
C28 C 0.7926(3) 0.0525(2) 0.3622(2) 0.0260(8) Uani 1 1 d . . .
C29 C 0.8822(3) 0.0129(2) 0.3568(2) 0.0336(9) Uani 1 1 d . . .
H29 H 0.9464 0.0267 0.3881 0.040 Uiso 1 1 calc R . .
C30 C 0.8803(3) -0.0459(3) 0.3074(2) 0.0351(10) Uani 1 1 d . . .
H30 H 0.9423 -0.0722 0.3049 0.042 Uiso 1 1 calc R . .
C31 C 0.7864(3) -0.0662(3) 0.2615(2) 0.0343(10) Uani 1 1 d . . .
H31 H 0.7850 -0.1064 0.2272 0.041 Uiso 1 1 calc R . .
C32 C 0.6939(3) -0.0284(2) 0.2646(2) 0.0284(9) Uani 1 1 d . . .
C33 C 0.7993(3) 0.1186(2) 0.4157(2) 0.0294(9) Uani 1 1 d . . .
H33 H 0.7279 0.1270 0.4221 0.035 Uiso 1 1 calc R . .
C34 C 0.8332(4) 0.1967(3) 0.3878(2) 0.0398(10) Uani 1 1 d . . .
H34A H 0.7780 0.2159 0.3484 0.048 Uiso 1 1 calc R . .
H34B H 0.8962 0.1877 0.3717 0.048 Uiso 1 1 calc R . .
H34C H 0.8470 0.2363 0.4256 0.048 Uiso 1 1 calc R . .
C35 C 0.8696(3) 0.0992(3) 0.4881(2) 0.0391(10) Uani 1 1 d . . .
H35A H 0.8570 0.1373 0.5228 0.047 Uiso 1 1 calc R . .
H35B H 0.9422 0.1025 0.4860 0.047 Uiso 1 1 calc R . .
H35C H 0.8547 0.0454 0.5018 0.047 Uiso 1 1 calc R . .
C36 C 0.5943(3) -0.0562(2) 0.2146(2) 0.0306(9) Uani 1 1 d . . .
H36 H 0.5370 -0.0224 0.2232 0.037 Uiso 1 1 calc R . .
C37 C 0.5952(4) -0.0460(3) 0.1367(2) 0.0422(11) Uani 1 1 d . . .
H37A H 0.6524 -0.0768 0.1269 0.051 Uiso 1 1 calc R . .
H37B H 0.6044 0.0102 0.1270 0.051 Uiso 1 1 calc R . .
H37C H 0.5294 -0.0649 0.1067 0.051 Uiso 1 1 calc R . .
C38 C 0.5698(4) -0.1420(3) 0.2295(3) 0.0427(11) Uani 1 1 d . . .
H38A H 0.6250 -0.1768 0.2220 0.051 Uiso 1 1 calc R . .
H38B H 0.5037 -0.1576 0.1977 0.051 Uiso 1 1 calc R . .
H38C H 0.5649 -0.1467 0.2785 0.051 Uiso 1 1 calc R . .
C39 C 0.3214(4) -0.1186(3) 0.3728(2) 0.0430(11) Uani 1 1 d . . .
H39A H 0.3112 -0.0911 0.4153 0.052 Uiso 1 1 calc R . .
H39B H 0.3676 -0.1647 0.3879 0.052 Uiso 1 1 calc R . .
C40 C 0.2175(4) -0.1454(3) 0.3260(3) 0.0500(13) Uani 1 1 d . . .
H40A H 0.2173 -0.2035 0.3182 0.060 Uiso 1 1 calc R . .
H40B H 0.1602 -0.1318 0.3477 0.060 Uiso 1 1 calc R . .
C41 C 0.2062(4) -0.1010(3) 0.2566(2) 0.0436(11) Uani 1 1 d . . .
H41A H 0.1734 -0.1349 0.2159 0.052 Uiso 1 1 calc R . .
H41B H 0.1645 -0.0522 0.2554 0.052 Uiso 1 1 calc R . .
C42 C 0.3155(4) -0.0816(3) 0.2566(2) 0.0441(12) Uani 1 1 d . . .
H42A H 0.3492 -0.1272 0.2393 0.053 Uiso 1 1 calc R . .
H42B H 0.3183 -0.0350 0.2263 0.053 Uiso 1 1 calc R . .
C43 C 0.5909(4) 0.2405(3) 0.0192(3) 0.0483(12) Uani 1 1 d . . .
H43 H 0.5397 0.2619 -0.0191 0.058 Uiso 1 1 calc R . .
C44 C 0.6198(4) 0.2809(3) 0.0817(3) 0.0445(11) Uani 1 1 d . . .
H44 H 0.5886 0.3304 0.0871 0.053 Uiso 1 1 calc R . .
C45 C 0.6948(4) 0.2493(3) 0.1369(3) 0.0410(11) Uani 1 1 d . . .
H45 H 0.7144 0.2779 0.1800 0.049 Uiso 1 1 calc R . .
C46 C 0.7422(3) 0.1774(2) 0.1313(2) 0.0340(10) Uani 1 1 d . . .
C47 C 0.7108(4) 0.1372(3) 0.0668(2) 0.0388(10) Uani 1 1 d . . .
H47 H 0.7413 0.0874 0.0612 0.047 Uiso 1 1 calc R . .
C48 C 0.6371(4) 0.1681(3) 0.0121(3) 0.0473(12) Uani 1 1 d . . .
H48 H 0.6173 0.1399 -0.0311 0.057 Uiso 1 1 calc R . .
C49 C 0.8220(3) 0.1435(3) 0.1910(2) 0.0411(11) Uani 1 1 d . . .
H49A H 0.7919 0.1350 0.2313 0.049 Uiso 1 1 calc R . .
H49B H 0.8804 0.1804 0.2045 0.049 Uiso 1 1 calc R . .
H49C H 0.8464 0.0927 0.1767 0.049 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 N3 2.200(3) . ?
Y1 N2 2.205(3) . ?
Y1 O1 2.331(3) . ?
Y1 N1 2.335(3) . ?
Y1 C2 2.669(4) . ?
Y1 C1 2.755(4) . ?
Y1 C1 2.860(4) 3_656 ?
Y1 C13 2.964(4) . ?
O1 C42 1.456(5) . ?
O1 C39 1.460(5) . ?
N1 C5 1.361(5) . ?
N1 C1 1.420(4) . ?
N2 C15 1.413(5) . ?
N2 C13 1.486(5) . ?
N3 C27 1.424(5) . ?
N3 C14 1.479(5) . ?
C1 C1 1.418(7) 3_656 ?
C1 C2 1.465(5) 3_656 ?
C1 Y1 2.860(4) 3_656 ?
C2 C3 1.366(5) . ?
C2 C1 1.465(5) 3_656 ?
C2 H2 1.0000 . ?
C3 C4 1.422(5) 3_656 ?
C3 H3 0.9500 . ?
C4 C5 1.390(5) . ?
C4 C3 1.422(5) 3_656 ?
C4 H4 0.9500 . ?
C5 C6 1.492(5) . ?
C6 C11 1.397(5) . ?
C6 C7 1.404(5) . ?
C7 C8 1.392(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(6) . ?
C9 C12 1.505(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.536(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.425(5) . ?
C15 C20 1.426(5) . ?
C16 C17 1.388(6) . ?
C16 C21 1.515(5) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(6) . ?
C19 H19 0.9500 . ?
C20 C24 1.518(5) . ?
C21 C23 1.505(7) . ?
C21 C22 1.508(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.532(6) . ?
C24 C25 1.539(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.421(5) . ?
C27 C28 1.425(5) . ?
C28 C29 1.393(5) . ?
C28 C33 1.517(5) . ?
C29 C30 1.381(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(5) . ?
C31 H31 0.9500 . ?
C32 C36 1.516(6) . ?
C33 C35 1.529(6) . ?
C33 C34 1.533(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.527(6) . ?
C36 C37 1.538(6) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.527(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.525(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.493(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.370(7) . ?
C43 C48 1.389(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.403(6) . ?
C46 C49 1.486(6) . ?
C47 C48 1.364(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
N3 Y1 N2 79.80(11) . . ?
N3 Y1 O1 123.70(11) . . ?
N2 Y1 O1 93.15(11) . . ?
N3 Y1 N1 112.79(11) . . ?
N2 Y1 N1 114.37(11) . . ?
O1 Y1 N1 120.61(10) . . ?
N3 Y1 C2 84.79(12) . . ?
N2 Y1 C2 164.54(11) . . ?
O1 Y1 C2 96.46(11) . . ?
N1 Y1 C2 70.63(11) . . ?
N3 Y1 C1 129.79(11) . . ?
N2 Y1 C1 135.82(11) . . ?
O1 Y1 C1 93.22(10) . . ?
N1 Y1 C1 31.02(10) . . ?
C2 Y1 C1 55.74(11) . . ?
N3 Y1 C1 114.71(11) . 3_656 ?
N2 Y1 C1 163.96(11) . 3_656 ?
O1 Y1 C1 84.39(10) . 3_656 ?
N1 Y1 C1 54.97(11) . 3_656 ?
C2 Y1 C1 30.47(10) . 3_656 ?
C1 Y1 C1 29.18(14) . 3_656 ?
N3 Y1 C13 55.39(11) . . ?
N2 Y1 C13 28.96(11) . . ?
O1 Y1 C13 118.76(10) . . ?
N1 Y1 C13 106.81(11) . . ?
C2 Y1 C13 136.59(11) . . ?
C1 Y1 C13 137.27(11) . . ?
C1 Y1 C13 156.80(11) 3_656 . ?
C42 O1 C39 106.9(3) . . ?
C42 O1 Y1 122.5(2) . . ?
C39 O1 Y1 129.9(2) . . ?
C5 N1 C1 117.6(3) . . ?
C5 N1 Y1 138.6(2) . . ?
C1 N1 Y1 91.0(2) . . ?
C15 N2 C13 114.5(3) . . ?
C15 N2 Y1 139.4(2) . . ?
C13 N2 Y1 105.1(2) . . ?
C27 N3 C14 111.5(3) . . ?
C27 N3 Y1 133.1(2) . . ?
C14 N3 Y1 111.9(2) . . ?
C1 C1 N1 118.8(4) 3_656 . ?
C1 C1 C2 123.3(4) 3_656 3_656 ?
N1 C1 C2 117.9(3) . 3_656 ?
C1 C1 Y1 79.5(3) 3_656 . ?
N1 C1 Y1 57.95(17) . . ?
C2 C1 Y1 132.8(3) 3_656 . ?
C1 C1 Y1 71.3(3) 3_656 3_656 ?
N1 C1 Y1 138.6(2) . 3_656 ?
C2 C1 Y1 67.54(19) 3_656 3_656 ?
Y1 C1 Y1 150.82(14) . 3_656 ?
C3 C2 C1 117.6(3) . 3_656 ?
C3 C2 Y1 113.2(3) . . ?
C1 C2 Y1 82.0(2) 3_656 . ?
C3 C2 H2 113.5 . . ?
C1 C2 H2 113.5 3_656 . ?
Y1 C2 H2 113.5 . . ?
C2 C3 C4 121.0(4) . 3_656 ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 3_656 . ?
C5 C4 C3 117.8(3) . 3_656 ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 3_656 . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 116.2(3) . . ?
C4 C5 C6 120.9(3) . . ?
C11 C6 C7 117.3(4) . . ?
C11 C6 C5 120.7(3) . . ?
C7 C6 C5 121.9(3) . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 117.8(4) . . ?
C8 C9 C12 120.7(4) . . ?
C10 C9 C12 121.5(4) . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C6 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 112.0(3) . . ?
N2 C13 Y1 45.92(16) . . ?
C14 C13 Y1 79.4(2) . . ?
N2 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
Y1 C13 H13A 91.8 . . ?
N2 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
Y1 C13 H13B 153.5 . . ?
H13A C13 H13B 107.9 . . ?
N3 C14 C13 111.5(3) . . ?
N3 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 C16 120.1(3) . . ?
N2 C15 C20 121.8(3) . . ?
C16 C15 C20 118.2(4) . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 C21 118.5(4) . . ?
C15 C16 C21 121.6(4) . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 121.7(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 119.4(4) . . ?
C19 C20 C24 118.1(4) . . ?
C15 C20 C24 122.4(4) . . ?
C23 C21 C22 108.9(4) . . ?
C23 C21 C16 113.7(4) . . ?
C22 C21 C16 111.2(4) . . ?
C23 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C16 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 112.3(3) . . ?
C20 C24 C25 111.6(3) . . ?
C26 C24 C25 109.0(3) . . ?
C20 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 N3 120.5(3) . . ?
C32 C27 C28 118.7(3) . . ?
N3 C27 C28 120.8(3) . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 C33 119.9(4) . . ?
C27 C28 C33 120.6(3) . . ?
C30 C29 C28 121.9(4) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 121.3(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 119.5(4) . . ?
C31 C32 C36 118.0(4) . . ?
C27 C32 C36 122.5(3) . . ?
C28 C33 C35 113.7(3) . . ?
C28 C33 C34 110.9(3) . . ?
C35 C33 C34 110.3(3) . . ?
C28 C33 H33 107.2 . . ?
C35 C33 H33 107.2 . . ?
C34 C33 H33 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 111.3(3) . . ?
C32 C36 C37 112.7(3) . . ?
C38 C36 C37 110.6(4) . . ?
C32 C36 H36 107.3 . . ?
C38 C36 H36 107.3 . . ?
C37 C36 H36 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C40 105.9(3) . . ?
O1 C39 H39A 110.5 . . ?
C40 C39 H39A 110.5 . . ?
O1 C39 H39B 110.5 . . ?
C40 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C41 C40 C39 105.4(4) . . ?
C41 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C42 C41 C40 103.1(4) . . ?
C42 C41 H41A 111.1 . . ?
C40 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C40 C41 H41B 111.1 . . ?
H41A C41 H41B 109.1 . . ?
O1 C42 C41 104.6(3) . . ?
O1 C42 H42A 110.8 . . ?
C41 C42 H42A 110.8 . . ?
O1 C42 H42B 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C48 119.5(5) . . ?
C44 C43 H43 120.3 . . ?
C48 C43 H43 120.3 . . ?
C43 C44 C45 119.7(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 122.0(5) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C47 117.0(4) . . ?
C45 C46 C49 121.8(4) . . ?
C47 C46 C49 121.2(4) . . ?
C48 C47 C46 121.2(4) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C43 120.5(5) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Y1 O1 C42 -50.8(3) . . . . ?
N2 Y1 O1 C42 29.0(3) . . . . ?
N1 Y1 O1 C42 149.8(3) . . . . ?
C2 Y1 O1 C42 -138.9(3) . . . . ?
C1 Y1 O1 C42 165.3(3) . . . . ?
C1 Y1 O1 C42 -166.9(3) 3_656 . . . ?
C13 Y1 O1 C42 14.8(3) . . . . ?
N3 Y1 O1 C39 140.4(3) . . . . ?
N2 Y1 O1 C39 -139.7(3) . . . . ?
N1 Y1 O1 C39 -18.9(4) . . . . ?
C2 Y1 O1 C39 52.4(3) . . . . ?
C1 Y1 O1 C39 -3.5(3) . . . . ?
C1 Y1 O1 C39 24.4(3) 3_656 . . . ?
C13 Y1 O1 C39 -154.0(3) . . . . ?
N3 Y1 N1 C5 93.5(4) . . . . ?
N2 Y1 N1 C5 4.6(4) . . . . ?
O1 Y1 N1 C5 -105.1(4) . . . . ?
C2 Y1 N1 C5 168.8(4) . . . . ?
C1 Y1 N1 C5 -136.1(5) . . . . ?
C1 Y1 N1 C5 -161.5(4) 3_656 . . . ?
C13 Y1 N1 C5 34.6(4) . . . . ?
N3 Y1 N1 C1 -130.4(2) . . . . ?
N2 Y1 N1 C1 140.8(2) . . . . ?
O1 Y1 N1 C1 31.0(2) . . . . ?
C2 Y1 N1 C1 -55.0(2) . . . . ?
C1 Y1 N1 C1 -25.4(2) 3_656 . . . ?
C13 Y1 N1 C1 170.7(2) . . . . ?
N3 Y1 N2 C15 162.8(4) . . . . ?
O1 Y1 N2 C15 39.1(4) . . . . ?
N1 Y1 N2 C15 -86.7(4) . . . . ?
C2 Y1 N2 C15 167.6(4) . . . . ?
C1 Y1 N2 C15 -58.8(4) . . . . ?
C1 Y1 N2 C15 -41.5(7) 3_656 . . . ?
C13 Y1 N2 C15 -167.3(5) . . . . ?
N3 Y1 N2 C13 -29.9(2) . . . . ?
O1 Y1 N2 C13 -153.6(2) . . . . ?
N1 Y1 N2 C13 80.6(2) . . . . ?
C2 Y1 N2 C13 -25.2(6) . . . . ?
C1 Y1 N2 C13 108.5(2) . . . . ?
C1 Y1 N2 C13 125.8(4) 3_656 . . . ?
N2 Y1 N3 C27 -148.0(3) . . . . ?
O1 Y1 N3 C27 -61.1(4) . . . . ?
N1 Y1 N3 C27 99.7(3) . . . . ?
C2 Y1 N3 C27 33.2(3) . . . . ?
C1 Y1 N3 C27 69.0(4) . . . . ?
C1 Y1 N3 C27 39.2(3) 3_656 . . . ?
C13 Y1 N3 C27 -165.1(4) . . . . ?
N2 Y1 N3 C14 8.4(2) . . . . ?
O1 Y1 N3 C14 95.3(2) . . . . ?
N1 Y1 N3 C14 -103.9(2) . . . . ?
C2 Y1 N3 C14 -170.4(2) . . . . ?
C1 Y1 N3 C14 -134.6(2) . . . . ?
C1 Y1 N3 C14 -164.4(2) 3_656 . . . ?
C13 Y1 N3 C14 -8.7(2) . . . . ?
C5 N1 C1 C1 -157.2(4) . . . 3_656 ?
Y1 N1 C1 C1 53.9(4) . . . 3_656 ?
C5 N1 C1 C2 23.8(5) . . . 3_656 ?
Y1 N1 C1 C2 -125.1(3) . . . 3_656 ?
C5 N1 C1 Y1 148.9(3) . . . . ?
C5 N1 C1 Y1 -63.2(5) . . . 3_656 ?
Y1 N1 C1 Y1 147.9(3) . . . 3_656 ?
N3 Y1 C1 C1 -67.9(3) . . . 3_656 ?
N2 Y1 C1 C1 170.3(2) . . . 3_656 ?
O1 Y1 C1 C1 72.4(3) . . . 3_656 ?
N1 Y1 C1 C1 -133.9(4) . . . 3_656 ?
C2 Y1 C1 C1 -23.2(3) . . . 3_656 ?
C13 Y1 C1 C1 -147.1(3) . . . 3_656 ?
N3 Y1 C1 N1 66.0(2) . . . . ?
N2 Y1 C1 N1 -55.8(3) . . . . ?
O1 Y1 C1 N1 -153.6(2) . . . . ?
C2 Y1 C1 N1 110.7(2) . . . . ?
C1 Y1 C1 N1 133.9(4) 3_656 . . . ?
C13 Y1 C1 N1 -13.2(3) . . . . ?
N3 Y1 C1 C2 166.0(3) . . . 3_656 ?
N2 Y1 C1 C2 44.2(4) . . . 3_656 ?
O1 Y1 C1 C2 -53.7(3) . . . 3_656 ?
N1 Y1 C1 C2 100.0(4) . . . 3_656 ?
C2 Y1 C1 C2 -149.3(3) . . . 3_656 ?
C1 Y1 C1 C2 -126.1(5) 3_656 . . 3_656 ?
C13 Y1 C1 C2 86.8(4) . . . 3_656 ?
N3 Y1 C1 Y1 -67.9(3) . . . 3_656 ?
N2 Y1 C1 Y1 170.3(2) . . . 3_656 ?
O1 Y1 C1 Y1 72.4(3) . . . 3_656 ?
N1 Y1 C1 Y1 -133.9(4) . . . 3_656 ?
C2 Y1 C1 Y1 -23.2(3) . . . 3_656 ?
C1 Y1 C1 Y1 -0.002(1) 3_656 . . 3_656 ?
C13 Y1 C1 Y1 -147.1(3) . . . 3_656 ?
N3 Y1 C2 C3 -74.0(3) . . . . ?
N2 Y1 C2 C3 -78.7(5) . . . . ?
O1 Y1 C2 C3 49.4(3) . . . . ?
N1 Y1 C2 C3 169.6(3) . . . . ?
C1 Y1 C2 C3 138.9(3) . . . . ?
C1 Y1 C2 C3 116.7(4) 3_656 . . . ?
C13 Y1 C2 C3 -96.1(3) . . . . ?
N3 Y1 C2 C1 169.4(2) . . . 3_656 ?
N2 Y1 C2 C1 164.7(4) . . . 3_656 ?
O1 Y1 C2 C1 -67.3(2) . . . 3_656 ?
N1 Y1 C2 C1 53.0(2) . . . 3_656 ?
C1 Y1 C2 C1 22.2(3) . . . 3_656 ?
C13 Y1 C2 C1 147.2(2) . . . 3_656 ?
C1 C2 C3 C4 -4.1(5) 3_656 . . 3_656 ?
Y1 C2 C3 C4 -97.2(4) . . . 3_656 ?
C1 N1 C5 C4 -7.2(5) . . . . ?
Y1 N1 C5 C4 121.4(4) . . . . ?
C1 N1 C5 C6 174.4(3) . . . . ?
Y1 N1 C5 C6 -57.0(5) . . . . ?
C3 C4 C5 N1 -11.0(6) 3_656 . . . ?
C3 C4 C5 C6 167.3(3) 3_656 . . . ?
N1 C5 C6 C11 -22.0(5) . . . . ?
C4 C5 C6 C11 159.6(4) . . . . ?
N1 C5 C6 C7 157.7(4) . . . . ?
C4 C5 C6 C7 -20.7(6) . . . . ?
C11 C6 C7 C8 0.6(6) . . . . ?
C5 C6 C7 C8 -179.1(4) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C7 C8 C9 C12 179.2(4) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C12 C9 C10 C11 -179.3(4) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C7 C6 C11 C10 -0.7(6) . . . . ?
C5 C6 C11 C10 179.1(3) . . . . ?
C15 N2 C13 C14 -141.1(3) . . . . ?
Y1 N2 C13 C14 48.0(3) . . . . ?
C15 N2 C13 Y1 170.9(4) . . . . ?
N3 Y1 C13 N2 143.4(3) . . . . ?
O1 Y1 C13 N2 30.4(3) . . . . ?
N1 Y1 C13 N2 -110.1(2) . . . . ?
C2 Y1 C13 N2 170.5(2) . . . . ?
C1 Y1 C13 N2 -103.1(3) . . . . ?
C1 Y1 C13 N2 -145.3(3) 3_656 . . . ?
N3 Y1 C13 C14 7.89(19) . . . . ?
N2 Y1 C13 C14 -135.5(3) . . . . ?
O1 Y1 C13 C14 -105.1(2) . . . . ?
N1 Y1 C13 C14 114.3(2) . . . . ?
C2 Y1 C13 C14 35.0(3) . . . . ?
C1 Y1 C13 C14 121.4(2) . . . . ?
C1 Y1 C13 C14 79.2(3) 3_656 . . . ?
C27 N3 C14 C13 176.6(3) . . . . ?
Y1 N3 C14 C13 14.9(4) . . . . ?
N2 C13 C14 N3 -43.3(4) . . . . ?
Y1 C13 C14 N3 -10.4(3) . . . . ?
C13 N2 C15 C16 -117.3(4) . . . . ?
Y1 N2 C15 C16 49.2(6) . . . . ?
C13 N2 C15 C20 63.4(5) . . . . ?
Y1 N2 C15 C20 -130.1(4) . . . . ?
N2 C15 C16 C17 178.4(4) . . . . ?
C20 C15 C16 C17 -2.3(6) . . . . ?
N2 C15 C16 C21 0.1(6) . . . . ?
C20 C15 C16 C21 179.5(4) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C21 C16 C17 C18 178.3(5) . . . . ?
C16 C17 C18 C19 2.2(8) . . . . ?
C17 C18 C19 C20 -1.9(7) . . . . ?
C18 C19 C20 C15 -0.4(6) . . . . ?
C18 C19 C20 C24 176.3(4) . . . . ?
N2 C15 C20 C19 -178.2(4) . . . . ?
C16 C15 C20 C19 2.5(6) . . . . ?
N2 C15 C20 C24 5.3(6) . . . . ?
C16 C15 C20 C24 -174.0(4) . . . . ?
C17 C16 C21 C23 -52.7(6) . . . . ?
C15 C16 C21 C23 125.6(5) . . . . ?
C17 C16 C21 C22 70.6(6) . . . . ?
C15 C16 C21 C22 -111.1(5) . . . . ?
C19 C20 C24 C26 66.6(5) . . . . ?
C15 C20 C24 C26 -116.8(4) . . . . ?
C19 C20 C24 C25 -56.2(5) . . . . ?
C15 C20 C24 C25 120.4(4) . . . . ?
C14 N3 C27 C32 -76.6(4) . . . . ?
Y1 N3 C27 C32 79.9(4) . . . . ?
C14 N3 C27 C28 103.6(4) . . . . ?
Y1 N3 C27 C28 -99.9(4) . . . . ?
C32 C27 C28 C29 2.1(5) . . . . ?
N3 C27 C28 C29 -178.1(3) . . . . ?
C32 C27 C28 C33 178.9(3) . . . . ?
N3 C27 C28 C33 -1.3(5) . . . . ?
C27 C28 C29 C30 -1.1(6) . . . . ?
C33 C28 C29 C30 -177.9(4) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C30 C31 C32 C27 1.5(6) . . . . ?
C30 C31 C32 C36 -177.6(4) . . . . ?
N3 C27 C32 C31 177.9(3) . . . . ?
C28 C27 C32 C31 -2.3(5) . . . . ?
N3 C27 C32 C36 -3.1(5) . . . . ?
C28 C27 C32 C36 176.7(3) . . . . ?
C29 C28 C33 C35 -43.9(5) . . . . ?
C27 C28 C33 C35 139.3(4) . . . . ?
C29 C28 C33 C34 81.0(5) . . . . ?
C27 C28 C33 C34 -95.8(4) . . . . ?
C31 C32 C36 C38 64.1(5) . . . . ?
C27 C32 C36 C38 -115.0(4) . . . . ?
C31 C32 C36 C37 -60.8(5) . . . . ?
C27 C32 C36 C37 120.2(4) . . . . ?
C42 O1 C39 C40 -21.1(5) . . . . ?
Y1 O1 C39 C40 149.0(3) . . . . ?
O1 C39 C40 C41 -1.9(5) . . . . ?
C39 C40 C41 C42 23.2(5) . . . . ?
C39 O1 C42 C41 36.5(5) . . . . ?
Y1 O1 C42 C41 -134.4(3) . . . . ?
C40 C41 C42 O1 -36.5(5) . . . . ?
C48 C43 C44 C45 0.2(7) . . . . ?
C43 C44 C45 C46 -0.1(7) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C44 C45 C46 C49 -179.5(4) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C49 C46 C47 C48 179.7(4) . . . . ?
C46 C47 C48 C43 -0.3(7) . . . . ?
C44 C43 C48 C47 0.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.446
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.095
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1048582'
_audit_update_record             
;
2015-02-10 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          118-125
_chemical_formula_moiety         'C98 H128 N6 O4 Y2'
_chemical_formula_sum            'C98 H128 N6 O4 Y2'
_chemical_formula_weight         1631.94

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   'P 1 21/n 1'

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

_cell_length_a                   13.2137(9)
_cell_length_b                   17.8164(9)
_cell_length_c                   18.8346(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.372(3)
_cell_angle_gamma                90.00
_cell_volume                     4331.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8429
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5616
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_standards_number         41389
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41389
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.47
_reflns_number_total             9871
_reflns_number_gt                7878
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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)+(0.0386P)²+3.3624P] 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_number_reflns         9871
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.959868(18) 0.046588(14) 0.857895(13) 0.01737(8) Uani 1 1 d . . .
O1 O 1.05226(17) 0.43480(11) 0.87983(12) 0.0351(5) Uani 1 1 d . . .
O2 O 0.85995(15) -0.06070(10) 0.82295(10) 0.0268(4) Uani 1 1 d . . .
N1 N 0.98120(16) 0.10079(12) 0.97292(11) 0.0183(4) Uani 1 1 d . . .
N2 N 0.87393(16) 0.11906(12) 0.76992(11) 0.0194(5) Uani 1 1 d . . .
N3 N 1.08569(16) 0.07515(12) 0.80420(12) 0.0206(5) Uani 1 1 d . . .
C1 C 0.96850(19) 0.02988(14) 1.00533(13) 0.0185(5) Uani 1 1 d . . .
C2 C 0.8883(2) 0.02429(15) 1.04848(14) 0.0214(6) Uani 1 1 d . . .
H2 H 0.8306 -0.0102 1.0261 0.026 Uiso 1 1 calc R . .
C3 C 0.8536(2) 0.08898(15) 1.07376(14) 0.0224(6) Uani 1 1 d . . .
H3 H 0.8045 0.0864 1.1039 0.027 Uiso 1 1 calc R . .
C4 C 0.8896(2) 0.16009(15) 1.05576(14) 0.0234(6) Uani 1 1 d . . .
H4 H 0.8749 0.2043 1.0798 0.028 Uiso 1 1 calc R . .
C5 C 0.94675(19) 0.16325(15) 1.00225(14) 0.0200(5) Uani 1 1 d . . .
C6 C 0.97236(19) 0.23592(14) 0.97146(13) 0.0191(5) Uani 1 1 d . . .
C7 C 0.9131(2) 0.30043(15) 0.97327(14) 0.0240(6) Uani 1 1 d . . .
H7 H 0.8547 0.2979 0.9952 0.029 Uiso 1 1 calc R . .
C8 C 0.9366(2) 0.36826(15) 0.94401(15) 0.0255(6) Uani 1 1 d . . .
H8 H 0.8954 0.4115 0.9463 0.031 Uiso 1 1 calc R . .
C9 C 1.0216(2) 0.37191(15) 0.91135(14) 0.0253(6) Uani 1 1 d . . .
C10 C 1.0827(2) 0.30845(15) 0.90984(15) 0.0258(6) Uani 1 1 d . . .
H10 H 1.1414 0.3110 0.8883 0.031 Uiso 1 1 calc R . .
C11 C 1.0582(2) 0.24196(15) 0.93956(14) 0.0235(6) Uani 1 1 d . . .
H11 H 1.1007 0.1992 0.9383 0.028 Uiso 1 1 calc R . .
C12 C 0.9906(3) 0.50126(17) 0.87775(18) 0.0374(7) Uani 1 1 d . . .
H12A H 0.9883 0.5163 0.9274 0.045 Uiso 1 1 calc R . .
H12B H 0.9201 0.4911 0.8504 0.045 Uiso 1 1 calc R . .
H12C H 1.0211 0.5418 0.8540 0.045 Uiso 1 1 calc R . .
C13 C 0.9543(2) 0.17212(15) 0.75549(15) 0.0223(6) Uani 1 1 d . . .
H13A H 0.9702 0.2089 0.7957 0.027 Uiso 1 1 calc R . .
H13B H 0.9259 0.2001 0.7102 0.027 Uiso 1 1 calc R . .
C14 C 1.0544(2) 0.13336(15) 0.74800(14) 0.0230(6) Uani 1 1 d . . .
H14A H 1.0445 0.1100 0.6993 0.028 Uiso 1 1 calc R . .
H14B H 1.1102 0.1712 0.7522 0.028 Uiso 1 1 calc R . .
C15 C 0.77253(19) 0.13852(14) 0.73356(14) 0.0188(5) Uani 1 1 d . . .
C16 C 0.7433(2) 0.13910(15) 0.65611(14) 0.0215(5) Uani 1 1 d . . .
C17 C 0.6440(2) 0.16247(15) 0.62218(14) 0.0236(6) Uani 1 1 d . . .
H17 H 0.6257 0.1642 0.5706 0.028 Uiso 1 1 calc R . .
C18 C 0.5715(2) 0.18320(15) 0.66155(15) 0.0246(6) Uani 1 1 d . . .
H18 H 0.5047 0.1999 0.6373 0.030 Uiso 1 1 calc R . .
C19 C 0.5972(2) 0.17933(15) 0.73673(15) 0.0239(6) Uani 1 1 d . . .
H19 H 0.5466 0.1917 0.7638 0.029 Uiso 1 1 calc R . .
C20 C 0.6962(2) 0.15762(14) 0.77333(14) 0.0214(5) Uani 1 1 d . . .
C21 C 0.8158(2) 0.11153(16) 0.60858(15) 0.0256(6) Uani 1 1 d . . .
H21 H 0.8815 0.0945 0.6414 0.031 Uiso 1 1 calc R . .
C22 C 0.7693(2) 0.04425(17) 0.56174(16) 0.0334(7) Uani 1 1 d . . .
H22A H 0.7036 0.0591 0.5299 0.040 Uiso 1 1 calc R . .
H22B H 0.7571 0.0031 0.5933 0.040 Uiso 1 1 calc R . .
H22C H 0.8177 0.0277 0.5321 0.040 Uiso 1 1 calc R . .
C23 C 0.8433(2) 0.17320(18) 0.55907(16) 0.0345(7) Uani 1 1 d . . .
H23A H 0.8775 0.2148 0.5889 0.041 Uiso 1 1 calc R . .
H23B H 0.7799 0.1914 0.5267 0.041 Uiso 1 1 calc R . .
H23C H 0.8901 0.1527 0.5300 0.041 Uiso 1 1 calc R . .
C24 C 0.7221(2) 0.15404(16) 0.85598(14) 0.0247(6) Uani 1 1 d . . .
H24 H 0.7982 0.1629 0.8722 0.030 Uiso 1 1 calc R . .
C25 C 0.6997(3) 0.07582(18) 0.88199(17) 0.0371(7) Uani 1 1 d . . .
H25A H 0.7415 0.0387 0.8627 0.045 Uiso 1 1 calc R . .
H25B H 0.6260 0.0642 0.8647 0.045 Uiso 1 1 calc R . .
H25C H 0.7172 0.0743 0.9352 0.045 Uiso 1 1 calc R . .
C26 C 0.6671(2) 0.21310(19) 0.89285(16) 0.0373(8) Uani 1 1 d . . .
H26A H 0.5920 0.2065 0.8775 0.045 Uiso 1 1 calc R . .
H26B H 0.6862 0.2633 0.8789 0.045 Uiso 1 1 calc R . .
H26C H 0.6880 0.2074 0.9457 0.045 Uiso 1 1 calc R . .
C27 C 1.1784(2) 0.03903(15) 0.79518(14) 0.0219(6) Uani 1 1 d . . .
C28 C 1.1744(2) -0.01961(16) 0.74342(15) 0.0271(6) Uani 1 1 d . . .
C29 C 1.2670(2) -0.05111(18) 0.73289(17) 0.0345(7) Uani 1 1 d . . .
H29 H 1.2645 -0.0899 0.6980 0.041 Uiso 1 1 calc R . .
C30 C 1.3622(2) -0.02708(19) 0.77216(18) 0.0397(8) Uani 1 1 d . . .
H30 H 1.4243 -0.0483 0.7633 0.048 Uiso 1 1 calc R . .
C31 C 1.3662(2) 0.02801(18) 0.82433(17) 0.0346(7) Uani 1 1 d . . .
H31 H 1.4315 0.0432 0.8525 0.042 Uiso 1 1 calc R . .
C32 C 1.2760(2) 0.06187(16) 0.83652(15) 0.0271(6) Uani 1 1 d . . .
C33 C 1.0719(2) -0.05008(17) 0.70055(15) 0.0301(6) Uani 1 1 d . . .
H33 H 1.0153 -0.0187 0.7129 0.036 Uiso 1 1 calc R . .
C34 C 1.0626(3) -0.0451(2) 0.61820(18) 0.0476(9) Uani 1 1 d . . .
H34A H 1.1181 -0.0746 0.6045 0.057 Uiso 1 1 calc R . .
H34B H 1.0687 0.0075 0.6043 0.057 Uiso 1 1 calc R . .
H34C H 0.9953 -0.0649 0.5931 0.057 Uiso 1 1 calc R . .
C35 C 1.0549(3) -0.13149(18) 0.72288(19) 0.0429(8) Uani 1 1 d . . .
H35A H 1.0553 -0.1332 0.7750 0.051 Uiso 1 1 calc R . .
H35B H 1.1106 -0.1634 0.7127 0.051 Uiso 1 1 calc R . .
H35C H 0.9880 -0.1497 0.6952 0.051 Uiso 1 1 calc R . .
C36 C 1.2856(2) 0.12300(18) 0.89403(16) 0.0323(7) Uani 1 1 d . . .
H36 H 1.2141 0.1335 0.9013 0.039 Uiso 1 1 calc R . .
C37 C 1.3271(3) 0.19646(19) 0.86917(19) 0.0437(8) Uani 1 1 d . . .
H37A H 1.2800 0.2143 0.8249 0.052 Uiso 1 1 calc R . .
H37B H 1.3959 0.1879 0.8591 0.052 Uiso 1 1 calc R . .
H37C H 1.3319 0.2343 0.9075 0.052 Uiso 1 1 calc R . .
C38 C 1.3505(3) 0.0983(2) 0.96753(17) 0.0459(9) Uani 1 1 d . . .
H38A H 1.4205 0.0854 0.9622 0.055 Uiso 1 1 calc R . .
H38B H 1.3183 0.0544 0.9849 0.055 Uiso 1 1 calc R . .
H38C H 1.3541 0.1394 1.0026 0.055 Uiso 1 1 calc R . .
C39 C 0.7948(3) -0.06972(18) 0.74976(16) 0.0366(7) Uani 1 1 d . . .
H39A H 0.8382 -0.0783 0.7137 0.044 Uiso 1 1 calc R . .
H39B H 0.7519 -0.0244 0.7355 0.044 Uiso 1 1 calc R . .
C40 C 0.7281(3) -0.1362(2) 0.7541(2) 0.0620(12) Uani 1 1 d . . .
H40A H 0.6576 -0.1282 0.7243 0.074 Uiso 1 1 calc R . .
H40B H 0.7579 -0.1817 0.7364 0.074 Uiso 1 1 calc R . .
C41 C 0.7245(3) -0.14461(19) 0.83156(18) 0.0435(8) Uani 1 1 d . . .
H41A H 0.7133 -0.1977 0.8435 0.052 Uiso 1 1 calc R . .
H41B H 0.6687 -0.1135 0.8440 0.052 Uiso 1 1 calc R . .
C42 C 0.8297(2) -0.11760(17) 0.87105(17) 0.0348(7) Uani 1 1 d . . .
H42A H 0.8260 -0.0954 0.9186 0.042 Uiso 1 1 calc R . .
H42B H 0.8801 -0.1595 0.8793 0.042 Uiso 1 1 calc R . .
C43 C 1.1497(3) 0.2465(2) 0.59816(19) 0.0409(8) Uani 1 1 d . . .
C44 C 1.1225(3) 0.1932(2) 0.54461(18) 0.0412(8) Uani 1 1 d . . .
H44 H 1.0657 0.2030 0.5054 0.049 Uiso 1 1 calc R . .
C45 C 1.1739(3) 0.1270(2) 0.5458(3) 0.0610(11) Uani 1 1 d . . .
H45 H 1.1534 0.0921 0.5072 0.073 Uiso 1 1 calc R . .
C46 C 1.2532(4) 0.1105(3) 0.6007(3) 0.0689(13) Uani 1 1 d . . .
H46 H 1.2875 0.0636 0.6010 0.083 Uiso 1 1 calc R . .
C47 C 1.2856(3) 0.1598(4) 0.6561(3) 0.0753(17) Uani 1 1 d . . .
H47 H 1.3420 0.1477 0.6948 0.090 Uiso 1 1 calc R . .
C48 C 1.2333(3) 0.2303(3) 0.65508(19) 0.0613(13) Uani 1 1 d . . .
H48 H 1.2553 0.2657 0.6929 0.074 Uiso 1 1 calc R . .
C49 C 1.0909(4) 0.3184(2) 0.5948(3) 0.0818(15) Uani 1 1 d . . .
H49A H 1.0182 0.3076 0.5949 0.098 Uiso 1 1 calc R . .
H49B H 1.0950 0.3454 0.5501 0.098 Uiso 1 1 calc R . .
H49C H 1.1208 0.3494 0.6370 0.098 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 N3 2.183(2) . ?
Y1 N2 2.213(2) . ?
Y1 N1 2.333(2) . ?
Y1 O2 2.3361(18) . ?
Y1 C2 2.686(3) 3_757 ?
Y1 C1 2.771(2) . ?
Y1 C1 2.888(2) 3_757 ?
Y1 C13 2.944(3) . ?
O1 C9 1.369(3) . ?
O1 C12 1.433(4) . ?
O2 C39 1.469(3) . ?
O2 C42 1.471(3) . ?
N1 C5 1.363(3) . ?
N1 C1 1.429(3) . ?
N2 C15 1.411(3) . ?
N2 C13 1.489(3) . ?
N3 C27 1.426(3) . ?
N3 C14 1.476(3) . ?
C1 C1 1.392(5) 3_757 ?
C1 C2 1.470(4) . ?
C1 Y1 2.888(2) 3_757 ?
C2 C3 1.363(4) . ?
C2 Y1 2.686(3) 3_757 ?
C2 H2 1.0000 . ?
C3 C4 1.420(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.487(4) . ?
C6 C7 1.395(4) . ?
C6 C11 1.397(4) . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.421(4) . ?
C15 C16 1.427(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.525(4) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(4) . ?
C19 H19 0.9500 . ?
C20 C24 1.522(4) . ?
C21 C23 1.534(4) . ?
C21 C22 1.536(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.527(4) . ?
C24 C26 1.527(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.416(4) . ?
C27 C28 1.422(4) . ?
C28 C29 1.399(4) . ?
C28 C33 1.521(4) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(4) . ?
C31 H31 0.9500 . ?
C32 C36 1.522(4) . ?
C33 C34 1.532(4) . ?
C33 C35 1.540(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.528(4) . ?
C36 C37 1.531(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.489(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.477(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.508(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.376(5) . ?
C43 C48 1.395(5) . ?
C43 C49 1.493(5) . ?
C44 C45 1.359(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.338(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.361(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.431(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
N3 Y1 N2 80.60(8) . . ?
N3 Y1 N1 112.41(8) . . ?
N2 Y1 N1 113.22(8) . . ?
N3 Y1 O2 120.05(8) . . ?
N2 Y1 O2 95.63(7) . . ?
N1 Y1 O2 123.29(7) . . ?
N3 Y1 C2 82.99(8) . 3_757 ?
N2 Y1 C2 163.21(8) . 3_757 ?
N1 Y1 C2 70.14(8) . 3_757 ?
O2 Y1 C2 95.61(7) . 3_757 ?
N3 Y1 C1 128.13(8) . . ?
N2 Y1 C1 135.85(7) . . ?
N1 Y1 C1 31.02(7) . . ?
O2 Y1 C1 95.39(7) . . ?
C2 Y1 C1 55.03(7) 3_757 . ?
N3 Y1 C1 112.74(8) . 3_757 ?
N2 Y1 C1 163.87(7) . 3_757 ?
N1 Y1 C1 54.26(7) . 3_757 ?
O2 Y1 C1 85.57(7) . 3_757 ?
C2 Y1 C1 30.31(7) 3_757 3_757 ?
C1 Y1 C1 28.39(10) . 3_757 ?
N3 Y1 C13 55.54(7) . . ?
N2 Y1 C13 29.45(7) . . ?
N1 Y1 C13 105.96(7) . . ?
O2 Y1 C13 120.24(7) . . ?
C2 Y1 C13 134.25(8) 3_757 . ?
C1 Y1 C13 136.73(7) . . ?
C1 Y1 C13 154.17(7) 3_757 . ?
C9 O1 C12 117.9(2) . . ?
C39 O2 C42 108.7(2) . . ?
C39 O2 Y1 122.41(16) . . ?
C42 O2 Y1 127.02(16) . . ?
C5 N1 C1 117.9(2) . . ?
C5 N1 Y1 136.86(16) . . ?
C1 N1 Y1 91.66(14) . . ?
C15 N2 C13 113.3(2) . . ?
C15 N2 Y1 142.03(17) . . ?
C13 N2 Y1 103.63(15) . . ?
C27 N3 C14 110.3(2) . . ?
C27 N3 Y1 135.16(17) . . ?
C14 N3 Y1 111.81(15) . . ?
C1 C1 N1 119.1(3) 3_757 . ?
C1 C1 C2 123.5(3) 3_757 . ?
N1 C1 C2 117.4(2) . . ?
C1 C1 Y1 80.5(2) 3_757 . ?
N1 C1 Y1 57.32(12) . . ?
C2 C1 Y1 132.95(17) . . ?
C1 C1 Y1 71.11(19) 3_757 3_757 ?
N1 C1 Y1 138.78(17) . 3_757 ?
C2 C1 Y1 67.20(13) . 3_757 ?
Y1 C1 Y1 151.61(10) . 3_757 ?
C3 C2 C1 118.2(2) . . ?
C3 C2 Y1 115.33(18) . 3_757 ?
C1 C2 Y1 82.49(14) . 3_757 ?
C3 C2 H2 112.5 . . ?
C1 C2 H2 112.5 . . ?
Y1 C2 H2 112.5 3_757 . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 122.9(2) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 121.7(2) . . ?
C7 C6 C11 117.3(2) . . ?
C7 C6 C5 122.1(2) . . ?
C11 C6 C5 120.6(2) . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
O1 C9 C8 124.8(3) . . ?
O1 C9 C10 115.4(3) . . ?
C8 C9 C10 119.8(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C6 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 113.3(2) . . ?
N2 C13 Y1 46.93(11) . . ?
C14 C13 Y1 79.40(14) . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
Y1 C13 H13A 91.8 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
Y1 C13 H13B 154.0 . . ?
H13A C13 H13B 107.7 . . ?
N3 C14 C13 111.5(2) . . ?
N3 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 C20 120.7(2) . . ?
N2 C15 C16 121.2(2) . . ?
C20 C15 C16 118.0(2) . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 C21 118.3(2) . . ?
C15 C16 C21 122.1(2) . . ?
C18 C17 C16 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.3(2) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 C24 119.9(2) . . ?
C15 C20 C24 120.0(2) . . ?
C16 C21 C23 112.7(2) . . ?
C16 C21 C22 111.4(2) . . ?
C23 C21 C22 109.1(2) . . ?
C16 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 110.5(2) . . ?
C20 C24 C26 114.3(2) . . ?
C25 C24 C26 109.8(2) . . ?
C20 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 118.9(2) . . ?
C32 C27 N3 120.6(2) . . ?
C28 C27 N3 120.4(2) . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 C33 119.2(3) . . ?
C27 C28 C33 121.6(2) . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 119.6(3) . . ?
C31 C32 C36 118.8(3) . . ?
C27 C32 C36 121.6(2) . . ?
C28 C33 C34 112.6(3) . . ?
C28 C33 C35 110.9(2) . . ?
C34 C33 C35 110.3(3) . . ?
C28 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 112.6(3) . . ?
C32 C36 C37 112.0(2) . . ?
C38 C36 C37 110.8(3) . . ?
C32 C36 H36 107.0 . . ?
C38 C36 H36 107.0 . . ?
C37 C36 H36 107.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 C40 105.7(3) . . ?
O2 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
O2 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C41 C40 C39 106.3(3) . . ?
C41 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C40 C41 C42 103.5(3) . . ?
C40 C41 H41A 111.1 . . ?
C42 C41 H41A 111.1 . . ?
C40 C41 H41B 111.1 . . ?
C42 C41 H41B 111.1 . . ?
H41A C41 H41B 109.0 . . ?
O2 C42 C41 105.0(2) . . ?
O2 C42 H42A 110.7 . . ?
C41 C42 H42A 110.7 . . ?
O2 C42 H42B 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C44 C43 C48 117.4(4) . . ?
C44 C43 C49 120.6(4) . . ?
C48 C43 C49 122.0(4) . . ?
C45 C44 C43 122.4(4) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 121.0(5) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 119.0(4) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C43 C48 C47 119.5(4) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Y1 O2 C39 -63.5(2) . . . . ?
N2 Y1 O2 C39 18.9(2) . . . . ?
N1 Y1 O2 C39 141.5(2) . . . . ?
C2 Y1 O2 C39 -148.6(2) 3_757 . . . ?
C1 Y1 O2 C39 156.1(2) . . . . ?
C1 Y1 O2 C39 -177.2(2) 3_757 . . . ?
C13 Y1 O2 C39 1.7(2) . . . . ?
N3 Y1 O2 C42 133.9(2) . . . . ?
N2 Y1 O2 C42 -143.8(2) . . . . ?
N1 Y1 O2 C42 -21.2(2) . . . . ?
C2 Y1 O2 C42 48.7(2) 3_757 . . . ?
C1 Y1 O2 C42 -6.6(2) . . . . ?
C1 Y1 O2 C42 20.1(2) 3_757 . . . ?
C13 Y1 O2 C42 -160.9(2) . . . . ?
N3 Y1 N1 C5 96.6(3) . . . . ?
N2 Y1 N1 C5 7.5(3) . . . . ?
O2 Y1 N1 C5 -106.7(2) . . . . ?
C2 Y1 N1 C5 169.8(3) 3_757 . . . ?
C1 Y1 N1 C5 -135.8(3) . . . . ?
C1 Y1 N1 C5 -160.8(3) 3_757 . . . ?
C13 Y1 N1 C5 37.9(3) . . . . ?
N3 Y1 N1 C1 -127.61(14) . . . . ?
N2 Y1 N1 C1 143.27(13) . . . . ?
O2 Y1 N1 C1 29.10(16) . . . . ?
C2 Y1 N1 C1 -54.43(14) 3_757 . . . ?
C1 Y1 N1 C1 -24.99(17) 3_757 . . . ?
C13 Y1 N1 C1 173.63(13) . . . . ?
N3 Y1 N2 C15 164.5(3) . . . . ?
N1 Y1 N2 C15 -85.1(3) . . . . ?
O2 Y1 N2 C15 44.9(3) . . . . ?
C2 Y1 N2 C15 176.7(3) 3_757 . . . ?
C1 Y1 N2 C15 -58.8(3) . . . . ?
C1 Y1 N2 C15 -48.6(5) 3_757 . . . ?
C13 Y1 N2 C15 -166.4(4) . . . . ?
N3 Y1 N2 C13 -29.16(15) . . . . ?
N1 Y1 N2 C13 81.29(16) . . . . ?
O2 Y1 N2 C13 -148.74(15) . . . . ?
C2 Y1 N2 C13 -16.9(4) 3_757 . . . ?
C1 Y1 N2 C13 107.55(16) . . . . ?
C1 Y1 N2 C13 117.7(3) 3_757 . . . ?
N2 Y1 N3 C27 -150.6(3) . . . . ?
N1 Y1 N3 C27 98.0(2) . . . . ?
O2 Y1 N3 C27 -59.5(3) . . . . ?
C2 Y1 N3 C27 32.9(2) 3_757 . . . ?
C1 Y1 N3 C27 66.8(3) . . . . ?
C1 Y1 N3 C27 38.9(3) 3_757 . . . ?
C13 Y1 N3 C27 -167.5(3) . . . . ?
N2 Y1 N3 C14 8.36(17) . . . . ?
N1 Y1 N3 C14 -102.98(17) . . . . ?
O2 Y1 N3 C14 99.46(17) . . . . ?
C2 Y1 N3 C14 -168.09(18) 3_757 . . . ?
C1 Y1 N3 C14 -134.25(16) . . . . ?
C1 Y1 N3 C14 -162.17(16) 3_757 . . . ?
C13 Y1 N3 C14 -8.52(15) . . . . ?
C5 N1 C1 C1 -158.2(3) . . . 3_757 ?
Y1 N1 C1 C1 54.5(3) . . . 3_757 ?
C5 N1 C1 C2 21.9(3) . . . . ?
Y1 N1 C1 C2 -125.4(2) . . . . ?
C5 N1 C1 Y1 147.3(2) . . . . ?
C5 N1 C1 Y1 -64.0(3) . . . 3_757 ?
Y1 N1 C1 Y1 148.64(19) . . . 3_757 ?
N3 Y1 C1 C1 -65.2(2) . . . 3_757 ?
N2 Y1 C1 C1 174.07(17) . . . 3_757 ?
N1 Y1 C1 C1 -133.8(3) . . . 3_757 ?
O2 Y1 C1 C1 70.3(2) . . . 3_757 ?
C2 Y1 C1 C1 -22.83(18) 3_757 . . 3_757 ?
C13 Y1 C1 C1 -142.79(18) . . . 3_757 ?
N3 Y1 C1 N1 68.60(16) . . . . ?
N2 Y1 C1 N1 -52.09(18) . . . . ?
O2 Y1 C1 N1 -155.90(14) . . . . ?
C2 Y1 C1 N1 111.01(16) 3_757 . . . ?
C1 Y1 C1 N1 133.8(3) 3_757 . . . ?
C13 Y1 C1 N1 -8.95(18) . . . . ?
N3 Y1 C1 C2 167.3(2) . . . . ?
N2 Y1 C1 C2 46.6(3) . . . . ?
N1 Y1 C1 C2 98.7(3) . . . . ?
O2 Y1 C1 C2 -57.2(2) . . . . ?
C2 Y1 C1 C2 -150.3(2) 3_757 . . . ?
C1 Y1 C1 C2 -127.5(4) 3_757 . . . ?
C13 Y1 C1 C2 89.7(3) . . . . ?
N3 Y1 C1 Y1 -65.2(2) . . . 3_757 ?
N2 Y1 C1 Y1 174.07(17) . . . 3_757 ?
N1 Y1 C1 Y1 -133.8(3) . . . 3_757 ?
O2 Y1 C1 Y1 70.3(2) . . . 3_757 ?
C2 Y1 C1 Y1 -22.83(18) 3_757 . . 3_757 ?
C1 Y1 C1 Y1 0.0 3_757 . . 3_757 ?
C13 Y1 C1 Y1 -142.79(18) . . . 3_757 ?
C1 C1 C2 C3 160.4(3) 3_757 . . . ?
N1 C1 C2 C3 -19.7(3) . . . . ?
Y1 C1 C2 C3 -89.4(3) . . . . ?
Y1 C1 C2 C3 114.8(2) 3_757 . . . ?
C1 C1 C2 Y1 45.6(3) 3_757 . . 3_757 ?
N1 C1 C2 Y1 -134.5(2) . . . 3_757 ?
Y1 C1 C2 Y1 155.85(18) . . . 3_757 ?
C1 C2 C3 C4 3.3(4) . . . . ?
Y1 C2 C3 C4 98.5(3) 3_757 . . . ?
C2 C3 C4 C5 10.9(4) . . . . ?
C1 N1 C5 C4 -7.9(4) . . . . ?
Y1 N1 C5 C4 120.0(3) . . . . ?
C1 N1 C5 C6 173.6(2) . . . . ?
Y1 N1 C5 C6 -58.5(3) . . . . ?
C3 C4 C5 N1 -8.7(4) . . . . ?
C3 C4 C5 C6 169.6(2) . . . . ?
N1 C5 C6 C7 154.8(2) . . . . ?
C4 C5 C6 C7 -23.7(4) . . . . ?
N1 C5 C6 C11 -25.5(3) . . . . ?
C4 C5 C6 C11 156.0(3) . . . . ?
C11 C6 C7 C8 0.7(4) . . . . ?
C5 C6 C7 C8 -179.5(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C12 O1 C9 C8 -2.4(4) . . . . ?
C12 O1 C9 C10 178.1(3) . . . . ?
C7 C8 C9 O1 179.2(3) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
O1 C9 C10 C11 -179.5(2) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C6 0.2(4) . . . . ?
C7 C6 C11 C10 -1.1(4) . . . . ?
C5 C6 C11 C10 179.2(2) . . . . ?
C15 N2 C13 C14 -141.7(2) . . . . ?
Y1 N2 C13 C14 47.4(2) . . . . ?
C15 N2 C13 Y1 170.9(2) . . . . ?
N3 Y1 C13 N2 144.34(18) . . . . ?
N1 Y1 C13 N2 -109.13(16) . . . . ?
O2 Y1 C13 N2 36.71(17) . . . . ?
C2 Y1 C13 N2 173.27(14) 3_757 . . . ?
C1 Y1 C13 N2 -104.34(17) . . . . ?
C1 Y1 C13 N2 -145.64(17) 3_757 . . . ?
N3 Y1 C13 C14 7.79(14) . . . . ?
N2 Y1 C13 C14 -136.6(2) . . . . ?
N1 Y1 C13 C14 114.32(15) . . . . ?
O2 Y1 C13 C14 -99.84(15) . . . . ?
C2 Y1 C13 C14 36.72(19) 3_757 . . . ?
C1 Y1 C13 C14 119.10(15) . . . . ?
C1 Y1 C13 C14 77.8(2) 3_757 . . . ?
C27 N3 C14 C13 179.0(2) . . . . ?
Y1 N3 C14 C13 14.7(3) . . . . ?
N2 C13 C14 N3 -43.4(3) . . . . ?
Y1 C13 C14 N3 -10.23(18) . . . . ?
C13 N2 C15 C20 -116.9(3) . . . . ?
Y1 N2 C15 C20 48.7(4) . . . . ?
C13 N2 C15 C16 63.6(3) . . . . ?
Y1 N2 C15 C16 -130.8(3) . . . . ?
N2 C15 C16 C17 -176.6(2) . . . . ?
C20 C15 C16 C17 3.8(4) . . . . ?
N2 C15 C16 C21 6.2(4) . . . . ?
C20 C15 C16 C21 -173.4(2) . . . . ?
C15 C16 C17 C18 -1.9(4) . . . . ?
C21 C16 C17 C18 175.4(2) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C18 C19 C20 2.5(4) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
C18 C19 C20 C24 179.9(3) . . . . ?
N2 C15 C20 C19 177.7(2) . . . . ?
C16 C15 C20 C19 -2.7(4) . . . . ?
N2 C15 C20 C24 -2.6(4) . . . . ?
C16 C15 C20 C24 177.0(2) . . . . ?
C17 C16 C21 C23 64.2(3) . . . . ?
C15 C16 C21 C23 -118.6(3) . . . . ?
C17 C16 C21 C22 -58.8(3) . . . . ?
C15 C16 C21 C22 118.4(3) . . . . ?
C19 C20 C24 C25 90.8(3) . . . . ?
C15 C20 C24 C25 -88.9(3) . . . . ?
C19 C20 C24 C26 -33.7(4) . . . . ?
C15 C20 C24 C26 146.6(3) . . . . ?
C14 N3 C27 C32 96.9(3) . . . . ?
Y1 N3 C27 C32 -103.9(3) . . . . ?
C14 N3 C27 C28 -81.8(3) . . . . ?
Y1 N3 C27 C28 77.4(3) . . . . ?
C32 C27 C28 C29 -2.3(4) . . . . ?
N3 C27 C28 C29 176.4(3) . . . . ?
C32 C27 C28 C33 176.2(3) . . . . ?
N3 C27 C28 C33 -5.0(4) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C33 C28 C29 C30 -177.9(3) . . . . ?
C28 C29 C30 C31 1.6(5) . . . . ?
C29 C30 C31 C32 -2.3(5) . . . . ?
C30 C31 C32 C27 0.6(5) . . . . ?
C30 C31 C32 C36 -179.1(3) . . . . ?
C28 C27 C32 C31 1.7(4) . . . . ?
N3 C27 C32 C31 -177.0(3) . . . . ?
C28 C27 C32 C36 -178.6(3) . . . . ?
N3 C27 C32 C36 2.7(4) . . . . ?
C29 C28 C33 C34 -58.0(4) . . . . ?
C27 C28 C33 C34 123.4(3) . . . . ?
C29 C28 C33 C35 66.1(4) . . . . ?
C27 C28 C33 C35 -112.5(3) . . . . ?
C31 C32 C36 C38 -52.5(4) . . . . ?
C27 C32 C36 C38 127.8(3) . . . . ?
C31 C32 C36 C37 73.1(4) . . . . ?
C27 C32 C36 C37 -106.6(3) . . . . ?
C42 O2 C39 C40 -2.8(4) . . . . ?
Y1 O2 C39 C40 -168.3(2) . . . . ?
O2 C39 C40 C41 22.4(4) . . . . ?
C39 C40 C41 C42 -32.7(4) . . . . ?
C39 O2 C42 C41 -17.2(3) . . . . ?
Y1 O2 C42 C41 147.4(2) . . . . ?
C40 C41 C42 O2 30.5(4) . . . . ?
C48 C43 C44 C45 -0.1(5) . . . . ?
C49 C43 C44 C45 -179.9(4) . . . . ?
C43 C44 C45 C46 1.1(6) . . . . ?
C44 C45 C46 C47 -1.1(6) . . . . ?
C45 C46 C47 C48 0.1(6) . . . . ?
C44 C43 C48 C47 -0.9(5) . . . . ?
C49 C43 C48 C47 178.9(3) . . . . ?
C46 C47 C48 C43 0.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.073
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1048583'
_audit_update_record             
;
2015-02-10 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          79-82
_chemical_formula_moiety         'C70 H100 N6 O2 Y2'
_chemical_formula_sum            'C70 H100 N6 O2 Y2'
_chemical_formula_weight         1235.41

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   'C 1 2/c 1'

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

_cell_length_a                   16.313(7)
_cell_length_b                   20.362(9)
_cell_length_c                   20.231(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.019(4)
_cell_angle_gamma                90.00
_cell_volume                     6716(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5394
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_T_max  0.8716
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29121
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6581
_reflns_number_gt                4848
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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)+(0.0297P)²+30.3532P] 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_number_reflns         6581
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.20048(3) 0.23751(2) 0.42048(2) 0.02255(15) Uani 1 1 d . . .
O1 O 0.3420(2) 0.20728(17) 0.40414(18) 0.0344(9) Uani 1 1 d . . .
N1 N 0.2541(2) 0.34315(19) 0.41353(19) 0.0251(9) Uani 1 1 d . . .
N2 N 0.0660(2) 0.24938(19) 0.40666(18) 0.0236(9) Uani 1 1 d . . .
N3 N 0.1792(2) 0.18041(18) 0.32806(18) 0.0218(9) Uani 1 1 d . . .
C1 C 0.2840(3) 0.3369(2) 0.4778(2) 0.0236(11) Uani 1 1 d . . .
C2 C 0.3270(3) 0.3918(3) 0.5041(2) 0.0334(13) Uani 1 1 d . . .
H2 H 0.3494 0.3896 0.5480 0.040 Uiso 1 1 calc R . .
C3 C 0.3374(3) 0.4488(3) 0.4679(3) 0.0398(14) Uani 1 1 d . . .
H3 H 0.3658 0.4852 0.4871 0.048 Uiso 1 1 calc R . .
C4 C 0.3062(3) 0.4521(3) 0.4037(2) 0.0355(13) Uani 1 1 d . . .
H4 H 0.3127 0.4905 0.3776 0.043 Uiso 1 1 calc R . .
C5 C 0.2652(3) 0.3980(3) 0.3787(3) 0.0354(13) Uani 1 1 d . . .
H5 H 0.2438 0.3997 0.3345 0.042 Uiso 1 1 calc R . .
C6 C 0.0407(3) 0.2278(3) 0.3389(2) 0.0332(13) Uani 1 1 d . . .
H6A H 0.0480 0.2647 0.3077 0.040 Uiso 1 1 calc R . .
H6B H -0.0183 0.2162 0.3378 0.040 Uiso 1 1 calc R . .
C7 C 0.0897(3) 0.1695(3) 0.3167(2) 0.0318(12) Uani 1 1 d . . .
H7A H 0.0729 0.1299 0.3413 0.038 Uiso 1 1 calc R . .
H7B H 0.0779 0.1615 0.2690 0.038 Uiso 1 1 calc R . .
C8 C -0.0019(3) 0.2778(2) 0.4386(2) 0.0231(11) Uani 1 1 d . . .
C9 C -0.0607(3) 0.2374(3) 0.4694(2) 0.0296(12) Uani 1 1 d . . .
C10 C -0.1264(3) 0.2667(3) 0.4997(3) 0.0409(14) Uani 1 1 d . . .
H10 H -0.1652 0.2397 0.5208 0.049 Uiso 1 1 calc R . .
C11 C -0.1372(4) 0.3341(3) 0.5001(3) 0.0451(15) Uani 1 1 d . . .
H11 H -0.1830 0.3530 0.5208 0.054 Uiso 1 1 calc R . .
C12 C -0.0811(3) 0.3731(3) 0.4704(3) 0.0397(14) Uani 1 1 d . . .
H12 H -0.0881 0.4194 0.4714 0.048 Uiso 1 1 calc R . .
C13 C -0.0140(3) 0.3468(2) 0.4388(2) 0.0280(12) Uani 1 1 d . . .
C14 C -0.0535(3) 0.1626(3) 0.4682(3) 0.0349(13) Uani 1 1 d . . .
H14 H 0.0023 0.1514 0.4526 0.042 Uiso 1 1 calc R . .
C15 C -0.1161(4) 0.1325(3) 0.4197(3) 0.0519(17) Uani 1 1 d . . .
H15A H -0.1121 0.1536 0.3765 0.062 Uiso 1 1 calc R . .
H15B H -0.1714 0.1390 0.4361 0.062 Uiso 1 1 calc R . .
H15C H -0.1053 0.0853 0.4155 0.062 Uiso 1 1 calc R . .
C16 C -0.0621(4) 0.1313(3) 0.5367(3) 0.0506(17) Uani 1 1 d . . .
H16A H -0.1185 0.1369 0.5509 0.061 Uiso 1 1 calc R . .
H16B H -0.0241 0.1528 0.5685 0.061 Uiso 1 1 calc R . .
H16C H -0.0491 0.0844 0.5343 0.061 Uiso 1 1 calc R . .
C17 C 0.0417(3) 0.3928(2) 0.4014(3) 0.0371(13) Uani 1 1 d . . .
H17 H 0.0923 0.3676 0.3912 0.044 Uiso 1 1 calc R . .
C18 C 0.0010(5) 0.4128(3) 0.3360(3) 0.071(2) Uani 1 1 d . . .
H18A H 0.0381 0.4414 0.3120 0.085 Uiso 1 1 calc R . .
H18B H -0.0500 0.4365 0.3441 0.085 Uiso 1 1 calc R . .
H18C H -0.0114 0.3735 0.3095 0.085 Uiso 1 1 calc R . .
C19 C 0.0687(5) 0.4542(3) 0.4379(3) 0.069(2) Uani 1 1 d . . .
H19A H 0.0949 0.4422 0.4805 0.083 Uiso 1 1 calc R . .
H19B H 0.0208 0.4820 0.4454 0.083 Uiso 1 1 calc R . .
H19C H 0.1079 0.4784 0.4115 0.083 Uiso 1 1 calc R . .
C20 C 0.2273(3) 0.1519(2) 0.2788(2) 0.0236(11) Uani 1 1 d . . .
C21 C 0.2693(3) 0.1937(2) 0.2340(2) 0.0263(11) Uani 1 1 d . . .
C22 C 0.3159(3) 0.1653(3) 0.1857(3) 0.0352(13) Uani 1 1 d . . .
H22 H 0.3430 0.1928 0.1555 0.042 Uiso 1 1 calc R . .
C23 C 0.3241(3) 0.0980(3) 0.1802(3) 0.0404(14) Uani 1 1 d . . .
H23 H 0.3563 0.0798 0.1465 0.048 Uiso 1 1 calc R . .
C24 C 0.2856(3) 0.0577(3) 0.2236(3) 0.0352(13) Uani 1 1 d . . .
H24 H 0.2923 0.0114 0.2201 0.042 Uiso 1 1 calc R . .
C25 C 0.2369(3) 0.0831(2) 0.2727(2) 0.0275(12) Uani 1 1 d . . .
C26 C 0.2614(3) 0.2677(2) 0.2382(2) 0.0275(11) Uani 1 1 d . . .
H26 H 0.2557 0.2794 0.2858 0.033 Uiso 1 1 calc R . .
C27 C 0.3359(3) 0.3046(3) 0.2133(3) 0.0415(14) Uani 1 1 d . . .
H27A H 0.3379 0.2999 0.1652 0.050 Uiso 1 1 calc R . .
H27B H 0.3860 0.2863 0.2341 0.050 Uiso 1 1 calc R . .
H27C H 0.3315 0.3512 0.2247 0.050 Uiso 1 1 calc R . .
C28 C 0.1831(3) 0.2905(3) 0.2006(3) 0.0454(15) Uani 1 1 d . . .
H28A H 0.1357 0.2671 0.2174 0.054 Uiso 1 1 calc R . .
H28B H 0.1877 0.2812 0.1533 0.054 Uiso 1 1 calc R . .
H28C H 0.1759 0.3379 0.2069 0.054 Uiso 1 1 calc R . .
C29 C 0.1950(3) 0.0362(2) 0.3191(3) 0.0374(14) Uani 1 1 d . . .
H29 H 0.1731 0.0627 0.3562 0.045 Uiso 1 1 calc R . .
C30 C 0.2525(4) -0.0158(3) 0.3496(3) 0.0517(17) Uani 1 1 d . . .
H30A H 0.2976 0.0058 0.3744 0.062 Uiso 1 1 calc R . .
H30B H 0.2749 -0.0428 0.3144 0.062 Uiso 1 1 calc R . .
H30C H 0.2220 -0.0439 0.3795 0.062 Uiso 1 1 calc R . .
C31 C 0.1214(4) 0.0021(3) 0.2831(3) 0.0461(15) Uani 1 1 d . . .
H31A H 0.1414 -0.0260 0.2478 0.055 Uiso 1 1 calc R . .
H31B H 0.0844 0.0355 0.2639 0.055 Uiso 1 1 calc R . .
H31C H 0.0919 -0.0247 0.3147 0.055 Uiso 1 1 calc R . .
C32 C 0.3684(4) 0.1395(3) 0.4068(3) 0.0433(15) Uani 1 1 d . . .
H32A H 0.3225 0.1096 0.3945 0.052 Uiso 1 1 calc R . .
H32B H 0.3900 0.1280 0.4516 0.052 Uiso 1 1 calc R . .
C33 C 0.4349(4) 0.1357(3) 0.3572(3) 0.062(2) Uani 1 1 d . . .
H33A H 0.4756 0.1015 0.3698 0.074 Uiso 1 1 calc R . .
H33B H 0.4116 0.1259 0.3125 0.074 Uiso 1 1 calc R . .
C34 C 0.4733(4) 0.2027(4) 0.3594(4) 0.067(2) Uani 1 1 d . . .
H34A H 0.5235 0.2026 0.3883 0.080 Uiso 1 1 calc R . .
H34B H 0.4879 0.2169 0.3146 0.080 Uiso 1 1 calc R . .
C35 C 0.4100(3) 0.2475(3) 0.3867(3) 0.0442(15) Uani 1 1 d . . .
H35A H 0.4327 0.2709 0.4262 0.053 Uiso 1 1 calc R . .
H35B H 0.3924 0.2805 0.3532 0.053 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 N2 2.216(4) . ?
Y1 N3 2.219(4) . ?
Y1 N1 2.328(4) . ?
Y1 O1 2.422(3) . ?
Y1 C1 2.560(5) 7_556 ?
Y1 C1 2.681(5) . ?
Y1 C6 3.043(5) . ?
Y1 Y1 3.5854(15) 7_556 ?
O1 C35 1.433(6) . ?
O1 C32 1.445(6) . ?
N1 C5 1.336(6) . ?
N1 C1 1.380(6) . ?
N2 C8 1.423(6) . ?
N2 C6 1.485(6) . ?
N3 C20 1.414(6) . ?
N3 C7 1.487(6) . ?
C1 C2 1.413(7) . ?
C1 Y1 2.560(5) 7_556 ?
C2 C3 1.386(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.510(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.418(6) . ?
C8 C9 1.424(7) . ?
C9 C10 1.390(7) . ?
C9 C14 1.528(7) . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(7) . ?
C12 H12 0.9500 . ?
C13 C17 1.525(7) . ?
C14 C15 1.520(7) . ?
C14 C16 1.536(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.510(7) . ?
C17 C18 1.516(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.416(6) . ?
C20 C21 1.434(7) . ?
C21 C22 1.386(7) . ?
C21 C26 1.515(7) . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(7) . ?
C24 H24 0.9500 . ?
C25 C29 1.520(7) . ?
C26 C27 1.529(7) . ?
C26 C28 1.535(7) . ?
C26 H26 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 . ?
C29 C30 1.530(7) . ?
C29 C31 1.546(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.505(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.501(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.498(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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 N3 79.98(14) . . ?
N2 Y1 N1 105.32(14) . . ?
N3 Y1 N1 118.76(14) . . ?
N2 Y1 O1 162.67(13) . . ?
N3 Y1 O1 82.72(13) . . ?
N1 Y1 O1 82.22(13) . . ?
N2 Y1 C1 103.60(14) . 7_556 ?
N3 Y1 C1 112.04(14) . 7_556 ?
N1 Y1 C1 124.65(14) . 7_556 ?
O1 Y1 C1 83.79(13) . 7_556 ?
N2 Y1 C1 117.30(14) . . ?
N3 Y1 C1 145.32(14) . . ?
N1 Y1 C1 30.97(13) . . ?
O1 Y1 C1 77.20(13) . . ?
C1 Y1 C1 93.69(14) 7_556 . ?
N2 Y1 C6 27.47(13) . . ?
N3 Y1 C6 53.36(13) . . ?
N1 Y1 C6 110.10(14) . . ?
O1 Y1 C6 135.37(13) . . ?
C1 Y1 C6 117.14(15) 7_556 . ?
C1 Y1 C6 134.16(14) . . ?
N2 Y1 Y1 120.71(10) . 7_556 ?
N3 Y1 Y1 151.98(10) . 7_556 ?
N1 Y1 Y1 76.40(10) . 7_556 ?
O1 Y1 Y1 75.95(9) . 7_556 ?
C1 Y1 Y1 48.25(11) 7_556 7_556 ?
C1 Y1 Y1 45.43(10) . 7_556 ?
C6 Y1 Y1 147.84(9) . 7_556 ?
C35 O1 C32 108.8(4) . . ?
C35 O1 Y1 129.6(3) . . ?
C32 O1 Y1 121.4(3) . . ?
C5 N1 C1 121.6(4) . . ?
C5 N1 Y1 149.6(3) . . ?
C1 N1 Y1 88.8(3) . . ?
C8 N2 C6 110.1(4) . . ?
C8 N2 Y1 140.3(3) . . ?
C6 N2 Y1 109.0(3) . . ?
C20 N3 C7 113.3(4) . . ?
C20 N3 Y1 137.2(3) . . ?
C7 N3 Y1 109.4(3) . . ?
N1 C1 C2 115.8(4) . . ?
N1 C1 Y1 146.6(3) . 7_556 ?
C2 C1 Y1 97.6(3) . 7_556 ?
N1 C1 Y1 60.3(2) . . ?
C2 C1 Y1 176.0(4) . . ?
Y1 C1 Y1 86.31(14) 7_556 . ?
C3 C2 C1 122.2(5) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 112.0(4) . . ?
N2 C6 Y1 43.5(2) . . ?
C7 C6 Y1 76.1(3) . . ?
N2 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
Y1 C6 H6A 100.1 . . ?
N2 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
Y1 C6 H6B 147.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C6 111.3(4) . . ?
N3 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C13 C8 N2 121.0(4) . . ?
C13 C8 C9 118.4(4) . . ?
N2 C8 C9 120.6(4) . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 C14 119.8(5) . . ?
C8 C9 C14 121.1(4) . . ?
C11 C10 C9 122.0(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C8 119.6(5) . . ?
C12 C13 C17 118.9(5) . . ?
C8 C13 C17 121.4(4) . . ?
C15 C14 C9 111.2(5) . . ?
C15 C14 C16 109.5(4) . . ?
C9 C14 C16 112.9(4) . . ?
C15 C14 H14 107.7 . . ?
C9 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
C19 C17 C18 108.4(5) . . ?
C19 C17 C13 115.8(5) . . ?
C18 C17 C13 110.4(5) . . ?
C19 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
C13 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C25 122.2(4) . . ?
N3 C20 C21 119.4(4) . . ?
C25 C20 C21 118.4(4) . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 C26 120.3(5) . . ?
C20 C21 C26 120.8(4) . . ?
C23 C22 C21 121.9(5) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 119.9(5) . . ?
C24 C25 C29 119.1(5) . . ?
C20 C25 C29 121.0(4) . . ?
C21 C26 C27 113.6(4) . . ?
C21 C26 C28 110.1(4) . . ?
C27 C26 C28 110.2(4) . . ?
C21 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
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 . . ?
C25 C29 C30 113.7(5) . . ?
C25 C29 C31 110.4(4) . . ?
C30 C29 C31 109.5(4) . . ?
C25 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 104.2(5) . . ?
O1 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
O1 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 104.1(5) . . ?
C34 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 109.0 . . ?
C35 C34 C33 105.8(5) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
O1 C35 C34 107.0(5) . . ?
O1 C35 H35A 110.3 . . ?
C34 C35 H35A 110.3 . . ?
O1 C35 H35B 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Y1 O1 C35 107.7(6) . . . . ?
N3 Y1 O1 C35 110.9(4) . . . . ?
N1 Y1 O1 C35 -9.5(4) . . . . ?
C1 Y1 O1 C35 -135.8(4) 7_556 . . . ?
C1 Y1 O1 C35 -40.6(4) . . . . ?
C6 Y1 O1 C35 101.3(4) . . . . ?
Y1 Y1 O1 C35 -87.4(4) 7_556 . . . ?
N2 Y1 O1 C32 -67.7(6) . . . . ?
N3 Y1 O1 C32 -64.5(4) . . . . ?
N1 Y1 O1 C32 175.1(4) . . . . ?
C1 Y1 O1 C32 48.8(4) 7_556 . . . ?
C1 Y1 O1 C32 144.0(4) . . . . ?
C6 Y1 O1 C32 -74.1(4) . . . . ?
Y1 Y1 O1 C32 97.2(4) 7_556 . . . ?
N2 Y1 N1 C5 -61.5(7) . . . . ?
N3 Y1 N1 C5 25.4(7) . . . . ?
O1 Y1 N1 C5 102.6(7) . . . . ?
C1 Y1 N1 C5 179.5(7) 7_556 . . . ?
C1 Y1 N1 C5 -179.3(8) . . . . ?
C6 Y1 N1 C5 -33.0(7) . . . . ?
Y1 Y1 N1 C5 179.9(7) 7_556 . . . ?
N2 Y1 N1 C1 117.9(3) . . . . ?
N3 Y1 N1 C1 -155.3(3) . . . . ?
O1 Y1 N1 C1 -78.1(3) . . . . ?
C1 Y1 N1 C1 -1.2(4) 7_556 . . . ?
C6 Y1 N1 C1 146.3(3) . . . . ?
Y1 Y1 N1 C1 -0.7(2) 7_556 . . . ?
N3 Y1 N2 C8 176.8(5) . . . . ?
N1 Y1 N2 C8 -65.9(5) . . . . ?
O1 Y1 N2 C8 -179.9(4) . . . . ?
C1 Y1 N2 C8 66.4(5) 7_556 . . . ?
C1 Y1 N2 C8 -35.1(5) . . . . ?
C6 Y1 N2 C8 -170.1(7) . . . . ?
Y1 Y1 N2 C8 17.2(5) 7_556 . . . ?
N3 Y1 N2 C6 -13.1(3) . . . . ?
N1 Y1 N2 C6 104.2(3) . . . . ?
O1 Y1 N2 C6 -9.8(6) . . . . ?
C1 Y1 N2 C6 -123.5(3) 7_556 . . . ?
C1 Y1 N2 C6 135.0(3) . . . . ?
Y1 Y1 N2 C6 -172.7(3) 7_556 . . . ?
N2 Y1 N3 C20 168.7(5) . . . . ?
N1 Y1 N3 C20 66.6(5) . . . . ?
O1 Y1 N3 C20 -10.3(4) . . . . ?
C1 Y1 N3 C20 -90.6(5) 7_556 . . . ?
C1 Y1 N3 C20 44.4(6) . . . . ?
C6 Y1 N3 C20 161.2(5) . . . . ?
Y1 Y1 N3 C20 -50.8(5) 7_556 . . . ?
N2 Y1 N3 C7 -12.1(3) . . . . ?
N1 Y1 N3 C7 -114.1(3) . . . . ?
O1 Y1 N3 C7 168.9(3) . . . . ?
C1 Y1 N3 C7 88.6(3) 7_556 . . . ?
C1 Y1 N3 C7 -136.4(3) . . . . ?
C6 Y1 N3 C7 -19.5(3) . . . . ?
Y1 Y1 N3 C7 128.4(3) 7_556 . . . ?
C5 N1 C1 C2 -0.1(7) . . . . ?
Y1 N1 C1 C2 -179.7(4) . . . . ?
C5 N1 C1 Y1 -178.6(5) . . . 7_556 ?
Y1 N1 C1 Y1 1.8(6) . . . 7_556 ?
C5 N1 C1 Y1 179.6(5) . . . . ?
N2 Y1 C1 N1 -73.6(3) . . . . ?
N3 Y1 C1 N1 40.1(4) . . . . ?
O1 Y1 C1 N1 96.3(3) . . . . ?
C1 Y1 C1 N1 179.0(3) 7_556 . . . ?
C6 Y1 C1 N1 -46.6(3) . . . . ?
Y1 Y1 C1 N1 179.0(3) 7_556 . . . ?
N2 Y1 C1 C2 -70(5) . . . . ?
N3 Y1 C1 C2 44(5) . . . . ?
N1 Y1 C1 C2 3(5) . . . . ?
O1 Y1 C1 C2 100(5) . . . . ?
C1 Y1 C1 C2 -178(100) 7_556 . . . ?
C6 Y1 C1 C2 -43(5) . . . . ?
Y1 Y1 C1 C2 -178(100) 7_556 . . . ?
N2 Y1 C1 Y1 107.36(15) . . . 7_556 ?
N3 Y1 C1 Y1 -138.9(2) . . . 7_556 ?
N1 Y1 C1 Y1 -179.0(3) . . . 7_556 ?
O1 Y1 C1 Y1 -82.77(13) . . . 7_556 ?
C1 Y1 C1 Y1 0.000(1) 7_556 . . 7_556 ?
C6 Y1 C1 Y1 134.41(16) . . . 7_556 ?
N1 C1 C2 C3 0.9(7) . . . . ?
Y1 C1 C2 C3 -179.9(5) 7_556 . . . ?
Y1 C1 C2 C3 -2(6) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C1 N1 C5 C4 -0.5(8) . . . . ?
Y1 N1 C5 C4 178.7(5) . . . . ?
C3 C4 C5 N1 0.4(9) . . . . ?
C8 N2 C6 C7 -150.1(4) . . . . ?
Y1 N2 C6 C7 36.7(5) . . . . ?
C8 N2 C6 Y1 173.3(5) . . . . ?
N3 Y1 C6 N2 163.9(4) . . . . ?
N1 Y1 C6 N2 -84.6(3) . . . . ?
O1 Y1 C6 N2 175.9(3) . . . . ?
C1 Y1 C6 N2 65.6(3) 7_556 . . . ?
C1 Y1 C6 N2 -61.2(4) . . . . ?
Y1 Y1 C6 N2 11.8(4) 7_556 . . . ?
N2 Y1 C6 C7 -145.2(5) . . . . ?
N3 Y1 C6 C7 18.7(3) . . . . ?
N1 Y1 C6 C7 130.2(3) . . . . ?
O1 Y1 C6 C7 30.6(4) . . . . ?
C1 Y1 C6 C7 -79.6(3) 7_556 . . . ?
C1 Y1 C6 C7 153.6(3) . . . . ?
Y1 Y1 C6 C7 -133.4(2) 7_556 . . . ?
C20 N3 C7 C6 -145.1(4) . . . . ?
Y1 N3 C7 C6 35.5(5) . . . . ?
N2 C6 C7 N3 -49.4(6) . . . . ?
Y1 C6 C7 N3 -24.3(3) . . . . ?
C6 N2 C8 C13 -96.0(5) . . . . ?
Y1 N2 C8 C13 74.0(6) . . . . ?
C6 N2 C8 C9 82.1(5) . . . . ?
Y1 N2 C8 C9 -107.9(5) . . . . ?
C13 C8 C9 C10 -1.5(7) . . . . ?
N2 C8 C9 C10 -179.6(4) . . . . ?
C13 C8 C9 C14 177.2(4) . . . . ?
N2 C8 C9 C14 -0.9(7) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C14 C9 C10 C11 -177.7(5) . . . . ?
C9 C10 C11 C12 -0.7(9) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C11 C12 C13 C8 -1.6(8) . . . . ?
C11 C12 C13 C17 174.5(5) . . . . ?
N2 C8 C13 C12 179.9(4) . . . . ?
C9 C8 C13 C12 1.8(7) . . . . ?
N2 C8 C13 C17 3.9(7) . . . . ?
C9 C8 C13 C17 -174.3(4) . . . . ?
C10 C9 C14 C15 73.2(6) . . . . ?
C8 C9 C14 C15 -105.4(6) . . . . ?
C10 C9 C14 C16 -50.4(7) . . . . ?
C8 C9 C14 C16 131.0(5) . . . . ?
C12 C13 C17 C19 47.5(7) . . . . ?
C8 C13 C17 C19 -136.4(5) . . . . ?
C12 C13 C17 C18 -76.1(6) . . . . ?
C8 C13 C17 C18 100.0(6) . . . . ?
C7 N3 C20 C25 -70.3(6) . . . . ?
Y1 N3 C20 C25 109.0(5) . . . . ?
C7 N3 C20 C21 110.8(5) . . . . ?
Y1 N3 C20 C21 -69.9(6) . . . . ?
N3 C20 C21 C22 -179.6(4) . . . . ?
C25 C20 C21 C22 1.4(7) . . . . ?
N3 C20 C21 C26 -1.1(7) . . . . ?
C25 C20 C21 C26 180.0(4) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C26 C21 C22 C23 -179.6(5) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C23 C24 C25 C20 -0.7(8) . . . . ?
C23 C24 C25 C29 179.5(5) . . . . ?
N3 C20 C25 C24 -179.5(4) . . . . ?
C21 C20 C25 C24 -0.6(7) . . . . ?
N3 C20 C25 C29 0.3(7) . . . . ?
C21 C20 C25 C29 179.2(4) . . . . ?
C22 C21 C26 C27 -29.2(6) . . . . ?
C20 C21 C26 C27 152.3(4) . . . . ?
C22 C21 C26 C28 95.0(6) . . . . ?
C20 C21 C26 C28 -83.5(6) . . . . ?
C24 C25 C29 C30 49.2(6) . . . . ?
C20 C25 C29 C30 -130.6(5) . . . . ?
C24 C25 C29 C31 -74.4(6) . . . . ?
C20 C25 C29 C31 105.8(5) . . . . ?
C35 O1 C32 C33 -29.9(6) . . . . ?
Y1 O1 C32 C33 146.3(4) . . . . ?
O1 C32 C33 C34 31.5(6) . . . . ?
C32 C33 C34 C35 -22.0(7) . . . . ?
C32 O1 C35 C34 16.1(6) . . . . ?
Y1 O1 C35 C34 -159.8(4) . . . . ?
C33 C34 C35 O1 4.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.094
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_6c
_database_code_depnum_ccdc_archive 'CCDC 1048584'
_audit_update_record             
;
2015-02-10 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          92-96
_chemical_formula_moiety         'C94 H120 N6 O2 Y2'
_chemical_formula_sum            'C94 H120 N6 O2 Y2'
_chemical_formula_weight         1543.83

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.639(7)
_cell_length_b                   17.514(8)
_cell_length_c                   16.240(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.711(4)
_cell_angle_gamma                90
_cell_volume                     4302(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6745
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.392
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            35630
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.130
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7992
_reflns_number_gt                6839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+12.2135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7992
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.1176
_refine_ls_wR_factor_ref         0.1930
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_restrained_S_all      1.290
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.56571(4) 0.42341(4) 0.05995(4) 0.03676(19) Uani 1 1 d . . . . .
O1 O 0.5811(3) 0.3964(3) -0.0816(3) 0.0463(11) Uani 1 1 d . . . . .
N1 N 0.3307(3) 0.4812(3) -0.0525(3) 0.0421(13) Uani 1 1 d . . . . .
N2 N 0.5693(3) 0.4095(3) 0.1977(3) 0.0325(11) Uani 1 1 d . . . . .
N3 N 0.6106(3) 0.3039(3) 0.0839(3) 0.0369(12) Uani 1 1 d . . . . .
C1 C 0.3976(4) 0.4344(3) -0.0081(4) 0.0375(15) Uani 1 1 d . . . . .
C2 C 0.3745(4) 0.3625(4) 0.0157(4) 0.0425(16) Uani 1 1 d . . . . .
H2B H 0.4200 0.3298 0.0461 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2863(4) 0.3361(4) -0.0034(4) 0.0449(16) Uani 1 1 d . . . . .
C4 C 0.2219(4) 0.3864(4) -0.0483(4) 0.0485(18) Uani 1 1 d . . . . .
H4A H 0.1616 0.3713 -0.0633 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2448(4) 0.4567(4) -0.0707(4) 0.0515(18) Uani 1 1 d . . . . .
H5A H 0.1995 0.4902 -0.1001 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2627(4) 0.2585(4) 0.0218(4) 0.0464(17) Uani 1 1 d . . . . .
C7 C 0.3073(5) 0.2246(4) 0.0981(4) 0.0508(18) Uani 1 1 d . . . . .
H7A H 0.3539 0.2516 0.1358 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2849(5) 0.1513(5) 0.1205(5) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.3144 0.1297 0.1738 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2190(5) 0.1105(5) 0.0639(5) 0.066(2) Uani 1 1 d . . . . .
H9A H 0.2049 0.0601 0.0778 0.080 Uiso 1 1 calc R U . . .
C10 C 0.1740(5) 0.1428(5) -0.0125(5) 0.073(3) Uani 1 1 d . . . . .
H10B H 0.1282 0.1150 -0.0503 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1956(5) 0.2165(4) -0.0344(5) 0.063(2) Uani 1 1 d . . . . .
H11B H 0.1650 0.2382 -0.0873 0.076 Uiso 1 1 calc R U . . .
C12 C 0.6119(5) 0.3360(4) 0.2317(4) 0.0391(15) Uani 1 1 d . . . . .
C13 C 0.5932(5) 0.2748(4) 0.1639(4) 0.0466(17) Uani 1 1 d . . . . .
C14 C 0.5524(4) 0.4554(4) 0.2640(4) 0.0389(15) Uani 1 1 d . . . . .
C15 C 0.4791(4) 0.4399(4) 0.2977(4) 0.0470(17) Uani 1 1 d . . . . .
C16 C 0.4646(5) 0.4871(5) 0.3628(5) 0.060(2) Uani 1 1 d . . . . .
H16A H 0.4148 0.4776 0.3848 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5200(6) 0.5466(5) 0.3956(5) 0.067(2) Uani 1 1 d . . . . .
H17A H 0.5083 0.5779 0.4392 0.080 Uiso 1 1 calc R U . . .
C18 C 0.5925(5) 0.5603(4) 0.3648(4) 0.0529(19) Uani 1 1 d . . . . .
H18A H 0.6310 0.6012 0.3879 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6110(4) 0.5157(4) 0.3003(4) 0.0421(16) Uani 1 1 d . . . . .
C20 C 0.4170(5) 0.3734(4) 0.2666(5) 0.0527(19) Uani 1 1 d . . . . .
C21 C 0.4269(5) 0.3111(5) 0.3357(5) 0.073(3) Uani 1 1 d . . . . .
H21A H 0.3862 0.2690 0.3139 0.088 Uiso 1 1 calc R U . . .
H21B H 0.4878 0.2919 0.3505 0.088 Uiso 1 1 calc R U . . .
H21C H 0.4132 0.3328 0.3864 0.088 Uiso 1 1 calc R U . . .
C22 C 0.3183(4) 0.3967(5) 0.2358(5) 0.066(2) Uani 1 1 d . . . . .
H22A H 0.2823 0.3511 0.2168 0.079 Uiso 1 1 calc R U . . .
H22B H 0.2994 0.4208 0.2828 0.079 Uiso 1 1 calc R U . . .
H22C H 0.3108 0.4328 0.1884 0.079 Uiso 1 1 calc R U . . .
C23 C 0.6982(5) 0.5283(4) 0.2759(5) 0.0492(18) Uani 1 1 d . . . . .
C24 C 0.7738(5) 0.4895(5) 0.3411(6) 0.073(2) Uani 1 1 d . . . . .
H24A H 0.7588 0.4358 0.3474 0.088 Uiso 1 1 calc R U . . .
H24B H 0.8281 0.4924 0.3216 0.088 Uiso 1 1 calc R U . . .
H24C H 0.7830 0.5154 0.3961 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7214(5) 0.6112(4) 0.2662(5) 0.066(2) Uani 1 1 d . . . . .
H25A H 0.7779 0.6142 0.2506 0.079 Uiso 1 1 calc R U . . .
H25B H 0.6750 0.6351 0.2216 0.079 Uiso 1 1 calc R U . . .
H25C H 0.7264 0.6380 0.3202 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6465(4) 0.2479(4) 0.0381(4) 0.0380(15) Uani 1 1 d . . . . .
C27 C 0.5992(4) 0.1824(4) 0.0011(4) 0.0423(16) Uani 1 1 d . . . . .
C28 C 0.6385(5) 0.1294(4) -0.0411(4) 0.0504(18) Uani 1 1 d . . . . .
H28A H 0.6063 0.0849 -0.0640 0.061 Uiso 1 1 calc R U . . .
C29 C 0.7228(5) 0.1394(5) -0.0507(4) 0.056(2) Uani 1 1 d . . . . .
H29A H 0.7481 0.1029 -0.0808 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7701(5) 0.2034(4) -0.0160(4) 0.0508(18) Uani 1 1 d . . . . .
H30A H 0.8283 0.2106 -0.0225 0.061 Uiso 1 1 calc R U . . .
C31 C 0.7341(4) 0.2574(4) 0.0284(4) 0.0408(16) Uani 1 1 d . . . . .
C32 C 0.5054(5) 0.1672(5) 0.0081(5) 0.055(2) Uani 1 1 d . . . . .
C33 C 0.5013(5) 0.1024(4) 0.0693(5) 0.068(2) Uani 1 1 d . . . . .
H33A H 0.4399 0.0947 0.0718 0.082 Uiso 1 1 calc R U . . .
H33B H 0.5237 0.0554 0.0495 0.082 Uiso 1 1 calc R U . . .
H33C H 0.5376 0.1153 0.1262 0.082 Uiso 1 1 calc R U . . .
C34 C 0.4395(5) 0.1508(5) -0.0789(5) 0.071(2) Uani 1 1 d . . . . .
H34A H 0.4420 0.1924 -0.1185 0.085 Uiso 1 1 calc R U . . .
H34B H 0.4554 0.1026 -0.1019 0.085 Uiso 1 1 calc R U . . .
H34C H 0.3795 0.1469 -0.0712 0.085 Uiso 1 1 calc R U . . .
C35 C 0.7904(5) 0.3248(4) 0.0714(5) 0.0501(18) Uani 1 1 d . . . . .
C36 C 0.8629(5) 0.3492(5) 0.0271(5) 0.067(2) Uani 1 1 d . . . . .
H36A H 0.8962 0.3924 0.0578 0.081 Uiso 1 1 calc R U . . .
H36B H 0.9031 0.3063 0.0271 0.081 Uiso 1 1 calc R U . . .
H36C H 0.8352 0.3644 -0.0317 0.081 Uiso 1 1 calc R U . . .
C37 C 0.8329(5) 0.3082(4) 0.1656(5) 0.060(2) Uani 1 1 d . . . . .
H37A H 0.8685 0.3522 0.1914 0.071 Uiso 1 1 calc R U . . .
H37B H 0.7865 0.2987 0.1951 0.071 Uiso 1 1 calc R U . . .
H37C H 0.8709 0.2630 0.1704 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5224(5) 0.3446(4) -0.1387(5) 0.0564(19) Uani 1 1 d . . . . .
H38A H 0.4731 0.3728 -0.1769 0.068 Uiso 1 1 calc R U . . .
H38B H 0.4975 0.3064 -0.1063 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5804(6) 0.3056(5) -0.1901(5) 0.071(2) Uani 1 1 d . . . . .
H39A H 0.6086 0.2589 -0.1610 0.085 Uiso 1 1 calc R U . . .
H39B H 0.5453 0.2920 -0.2480 0.085 Uiso 1 1 calc R U . . .
C40 C 0.6488(6) 0.3659(6) -0.1934(5) 0.080(3) Uani 1 1 d . . . . .
H40A H 0.7086 0.3430 -0.1810 0.096 Uiso 1 1 calc R U . . .
H40B H 0.6358 0.3898 -0.2505 0.096 Uiso 1 1 calc R U . . .
C41 C 0.6435(5) 0.4241(5) -0.1268(5) 0.066(2) Uani 1 1 d . . . . .
H41A H 0.7023 0.4313 -0.0869 0.079 Uiso 1 1 calc R U . . .
H41B H 0.6235 0.4738 -0.1540 0.079 Uiso 1 1 calc R U . . .
C42 C 0.0819(6) 0.4956(6) 0.1034(7) 0.093(3) Uani 1 1 d . . . . .
H42A H 0.1039 0.4979 0.0541 0.111 Uiso 1 1 calc R U . . .
C43 C 0.0405(6) 0.5595(6) 0.1275(6) 0.086(3) Uani 1 1 d . . . . .
H43A H 0.0343 0.6049 0.0944 0.103 Uiso 1 1 calc R U . . .
C44 C 0.0091(6) 0.5566(5) 0.1984(6) 0.077(3) Uani 1 1 d . . . . .
H44A H -0.0180 0.6003 0.2154 0.093 Uiso 1 1 calc R U . . .
C45 C 0.0167(6) 0.4903(6) 0.2454(6) 0.083(3) Uani 1 1 d . . . . .
H45A H -0.0073 0.4878 0.2935 0.100 Uiso 1 1 calc R U . . .
C46 C 0.0586(6) 0.4278(6) 0.2231(6) 0.085(3) Uani 1 1 d . . . . .
H46A H 0.0655 0.3833 0.2576 0.102 Uiso 1 1 calc R U . . .
C47 C 0.0913(5) 0.4280(6) 0.1515(6) 0.079(3) Uani 1 1 d . . . . .
H47A H 0.1189 0.3841 0.1355 0.095 Uiso 1 1 calc R U . . .
H12A H 0.584(3) 0.317(3) 0.288(3) 0.021(13) Uiso 1 1 d . . . . .
H12B H 0.675(4) 0.342(3) 0.255(4) 0.037(17) Uiso 1 1 d . . . . .
H13A H 0.633(4) 0.230(4) 0.188(4) 0.050(19) Uiso 1 1 d . . . . .
H13B H 0.528(5) 0.249(4) 0.157(4) 0.07(2) Uiso 1 1 d . . . . .
H20A H 0.432(4) 0.352(3) 0.220(4) 0.040(18) Uiso 1 1 d . . . . .
H23A H 0.694(4) 0.504(4) 0.224(4) 0.048(19) Uiso 1 1 d . . . . .
H32A H 0.484(4) 0.212(4) 0.019(4) 0.05(2) Uiso 1 1 d . . . . .
H35A H 0.753(4) 0.374(4) 0.073(4) 0.06(2) Uiso 1 1 d . . . . .


_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 N3 2.210(5) . ?
Y1 N2 2.237(5) . ?
Y1 N1 2.352(5) 3_665 ?
Y1 O1 2.419(4) . ?
Y1 C1 2.588(6) . ?
Y1 C1 2.735(6) 3_665 ?
Y1 Y1 3.6305(16) 3_665 ?
O1 C41 1.446(8) . ?
O1 C38 1.447(8) . ?
N1 C5 1.369(8) . ?
N1 C1 1.379(7) . ?
N1 Y1 2.352(5) 3_665 ?
N2 C14 1.422(7) . ?
N2 C12 1.488(7) . ?
N3 C26 1.429(7) . ?
N3 C13 1.483(8) . ?
C1 C2 1.391(8) . ?
C1 Y1 2.735(6) 3_665 ?
C2 C3 1.412(9) . ?
C2 H2B 0.9500 . ?
C3 C4 1.397(9) . ?
C3 C6 1.492(9) . ?
C4 C5 1.357(9) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(9) . ?
C6 C11 1.410(9) . ?
C7 C8 1.402(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.392(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.403(10) . ?
C10 H10B 0.9500 . ?
C11 H11B 0.9500 . ?
C12 C13 1.511(9) . ?
C12 H12A 1.15(5) . ?
C12 H12B 0.97(6) . ?
C13 H13A 1.01(6) . ?
C13 H13B 1.09(7) . ?
C14 C15 1.416(9) . ?
C14 C19 1.424(9) . ?
C15 C16 1.405(9) . ?
C15 C20 1.519(10) . ?
C16 C17 1.374(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.372(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.395(9) . ?
C18 H18A 0.9500 . ?
C19 C23 1.529(9) . ?
C20 C21 1.544(10) . ?
C20 C22 1.551(9) . ?
C20 H20A 0.92(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.515(10) . ?
C23 C24 1.532(10) . ?
C23 H23A 0.94(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.414(8) . ?
C26 C31 1.427(9) . ?
C27 C28 1.387(9) . ?
C27 C32 1.523(10) . ?
C28 C29 1.378(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.393(9) . ?
C30 H30A 0.9500 . ?
C31 C35 1.530(9) . ?
C32 C33 1.520(10) . ?
C32 C34 1.550(10) . ?
C32 H32A 0.88(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.533(9) . ?
C35 C36 1.549(9) . ?
C35 H35A 1.04(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.540(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.505(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.397(12) . ?
C42 C47 1.405(12) . ?
C42 H42A 0.9500 . ?
C43 C44 1.363(11) . ?
C43 H43A 0.9500 . ?
C44 C45 1.378(11) . ?
C44 H44A 0.9500 . ?
C45 C46 1.371(12) . ?
C45 H45A 0.9500 . ?
C46 C47 1.383(12) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?

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
N3 Y1 N2 78.13(17) . . ?
N3 Y1 N1 119.32(18) . 3_665 ?
N2 Y1 N1 106.64(17) . 3_665 ?
N3 Y1 O1 83.01(16) . . ?
N2 Y1 O1 161.11(16) . . ?
N1 Y1 O1 81.59(17) 3_665 . ?
N3 Y1 C1 112.86(19) . . ?
N2 Y1 C1 101.54(18) . . ?
N1 Y1 C1 124.31(18) 3_665 . ?
O1 Y1 C1 86.80(17) . . ?
N3 Y1 C1 146.51(18) . 3_665 ?
N2 Y1 C1 116.94(17) . 3_665 ?
N1 Y1 C1 30.27(17) 3_665 3_665 ?
O1 Y1 C1 78.83(16) . 3_665 ?
C1 Y1 C1 94.05(18) . 3_665 ?
N3 Y1 Y1 154.87(13) . 3_665 ?
N2 Y1 Y1 118.95(12) . 3_665 ?
N1 Y1 Y1 75.59(13) 3_665 3_665 ?
O1 Y1 Y1 79.30(11) . 3_665 ?
C1 Y1 Y1 48.72(14) . 3_665 ?
C1 Y1 Y1 45.32(13) 3_665 3_665 ?
C41 O1 C38 106.6(5) . . ?
C41 O1 Y1 131.3(4) . . ?
C38 O1 Y1 122.1(4) . . ?
C5 N1 C1 120.0(5) . . ?
C5 N1 Y1 149.6(5) . 3_665 ?
C1 N1 Y1 90.4(4) . 3_665 ?
C14 N2 C12 111.2(5) . . ?
C14 N2 Y1 137.2(4) . . ?
C12 N2 Y1 111.1(4) . . ?
C26 N3 C13 113.8(5) . . ?
C26 N3 Y1 135.0(4) . . ?
C13 N3 Y1 111.1(4) . . ?
N1 C1 C2 117.8(6) . . ?
N1 C1 Y1 145.2(4) . . ?
C2 C1 Y1 97.0(4) . . ?
N1 C1 Y1 59.3(3) . 3_665 ?
C2 C1 Y1 177.1(5) . 3_665 ?
Y1 C1 Y1 85.95(18) . 3_665 ?
C1 C2 C3 123.0(6) . . ?
C1 C2 H2B 118.5 . . ?
C3 C2 H2B 118.5 . . ?
C4 C3 C2 116.2(6) . . ?
C4 C3 C6 121.5(6) . . ?
C2 C3 C6 122.3(6) . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 N1 122.5(6) . . ?
C4 C5 H5A 118.7 . . ?
N1 C5 H5A 118.7 . . ?
C7 C6 C11 118.4(7) . . ?
C7 C6 C3 122.0(6) . . ?
C11 C6 C3 119.6(6) . . ?
C6 C7 C8 121.3(7) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C9 C8 C7 119.4(7) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 120.4(7) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10B 119.9 . . ?
C11 C10 H10B 119.9 . . ?
C10 C11 C6 120.3(7) . . ?
C10 C11 H11B 119.9 . . ?
C6 C11 H11B 119.9 . . ?
N2 C12 C13 111.0(5) . . ?
N2 C12 H12A 109(2) . . ?
C13 C12 H12A 109(2) . . ?
N2 C12 H12B 111(3) . . ?
C13 C12 H12B 110(3) . . ?
H12A C12 H12B 106(4) . . ?
N3 C13 C12 110.4(6) . . ?
N3 C13 H13A 112(4) . . ?
C12 C13 H13A 106(4) . . ?
N3 C13 H13B 115(4) . . ?
C12 C13 H13B 111(4) . . ?
H13A C13 H13B 101(5) . . ?
C15 C14 N2 120.5(6) . . ?
C15 C14 C19 118.8(6) . . ?
N2 C14 C19 120.6(6) . . ?
C16 C15 C14 118.6(7) . . ?
C16 C15 C20 119.3(6) . . ?
C14 C15 C20 122.1(6) . . ?
C17 C16 C15 122.1(7) . . ?
C17 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 121.6(7) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C18 C19 C14 119.4(6) . . ?
C18 C19 C23 118.9(6) . . ?
C14 C19 C23 121.5(6) . . ?
C15 C20 C21 111.2(7) . . ?
C15 C20 C22 114.0(6) . . ?
C21 C20 C22 109.2(6) . . ?
C15 C20 H20A 107(4) . . ?
C21 C20 H20A 108(4) . . ?
C22 C20 H20A 107(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C19 114.7(6) . . ?
C25 C23 C24 109.5(6) . . ?
C19 C23 C24 109.9(6) . . ?
C25 C23 H23A 108(4) . . ?
C19 C23 H23A 108(4) . . ?
C24 C23 H23A 107(4) . . ?
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 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 117.4(6) . . ?
C27 C26 N3 123.0(6) . . ?
C31 C26 N3 119.6(6) . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 C32 118.4(6) . . ?
C26 C27 C32 121.4(6) . . ?
C29 C28 C27 121.8(7) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C28 C29 C30 119.1(7) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C29 C30 C31 121.1(7) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C30 C31 C26 120.3(6) . . ?
C30 C31 C35 119.9(6) . . ?
C26 C31 C35 119.7(6) . . ?
C33 C32 C27 112.4(6) . . ?
C33 C32 C34 109.2(6) . . ?
C27 C32 C34 113.2(7) . . ?
C33 C32 H32A 117(4) . . ?
C27 C32 H32A 106(4) . . ?
C34 C32 H32A 98(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 111.3(6) . . ?
C31 C35 C36 113.9(6) . . ?
C37 C35 C36 109.4(6) . . ?
C31 C35 H35A 112(4) . . ?
C37 C35 H35A 104(4) . . ?
C36 C35 H35A 106(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 105.0(6) . . ?
O1 C38 H38A 110.7 . . ?
C39 C38 H38A 110.7 . . ?
O1 C38 H38B 110.7 . . ?
C39 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
C40 C39 C38 103.3(7) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
C41 C40 C39 106.2(7) . . ?
C41 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O1 C41 C40 107.7(7) . . ?
O1 C41 H41A 110.2 . . ?
C40 C41 H41A 110.2 . . ?
O1 C41 H41B 110.2 . . ?
C40 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C43 C42 C47 120.7(9) . . ?
C43 C42 H42A 119.7 . . ?
C47 C42 H42A 119.7 . . ?
C44 C43 C42 119.8(9) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C45 120.1(10) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C46 C45 C44 120.4(9) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 121.6(9) . . ?
C45 C46 H46A 119.2 . . ?
C47 C46 H46A 119.2 . . ?
C46 C47 C42 117.4(10) . . ?
C46 C47 H47A 121.3 . . ?
C42 C47 H47A 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.8(9) . . . . ?
Y1 N1 C1 C2 -179.4(5) 3_665 . . . ?
C5 N1 C1 Y1 -176.9(6) . . . . ?
Y1 N1 C1 Y1 2.8(8) 3_665 . . . ?
C5 N1 C1 Y1 -179.7(6) . . . 3_665 ?
N1 C1 C2 C3 -0.2(9) . . . . ?
Y1 C1 C2 C3 178.5(5) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
C1 C2 C3 C6 179.3(6) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C6 C3 C4 C5 -179.9(7) . . . . ?
C3 C4 C5 N1 1.4(11) . . . . ?
C1 N1 C5 C4 -1.5(10) . . . . ?
Y1 N1 C5 C4 179.1(6) 3_665 . . . ?
C4 C3 C6 C7 -144.6(7) . . . . ?
C2 C3 C6 C7 36.1(10) . . . . ?
C4 C3 C6 C11 37.9(10) . . . . ?
C2 C3 C6 C11 -141.3(7) . . . . ?
C11 C6 C7 C8 -1.9(11) . . . . ?
C3 C6 C7 C8 -179.4(7) . . . . ?
C6 C7 C8 C9 2.5(12) . . . . ?
C7 C8 C9 C10 -2.2(13) . . . . ?
C8 C9 C10 C11 1.4(13) . . . . ?
C9 C10 C11 C6 -0.8(13) . . . . ?
C7 C6 C11 C10 1.0(12) . . . . ?
C3 C6 C11 C10 178.6(7) . . . . ?
C14 N2 C12 C13 154.4(5) . . . . ?
Y1 N2 C12 C13 -33.0(6) . . . . ?
C26 N3 C13 C12 144.3(6) . . . . ?
Y1 N3 C13 C12 -39.4(6) . . . . ?
N2 C12 C13 N3 48.3(8) . . . . ?
C12 N2 C14 C15 -78.3(7) . . . . ?
Y1 N2 C14 C15 111.8(6) . . . . ?
C12 N2 C14 C19 98.8(7) . . . . ?
Y1 N2 C14 C19 -71.0(8) . . . . ?
N2 C14 C15 C16 -179.6(6) . . . . ?
C19 C14 C15 C16 3.2(9) . . . . ?
N2 C14 C15 C20 1.3(9) . . . . ?
C19 C14 C15 C20 -175.9(6) . . . . ?
C14 C15 C16 C17 -1.3(11) . . . . ?
C20 C15 C16 C17 177.8(7) . . . . ?
C15 C16 C17 C18 -0.6(12) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
C17 C18 C19 C14 1.4(10) . . . . ?
C17 C18 C19 C23 -173.1(7) . . . . ?
C15 C14 C19 C18 -3.3(9) . . . . ?
N2 C14 C19 C18 179.5(6) . . . . ?
C15 C14 C19 C23 171.1(6) . . . . ?
N2 C14 C19 C23 -6.1(9) . . . . ?
C16 C15 C20 C21 -68.2(8) . . . . ?
C14 C15 C20 C21 110.9(7) . . . . ?
C16 C15 C20 C22 55.8(9) . . . . ?
C14 C15 C20 C22 -125.1(7) . . . . ?
C18 C19 C23 C25 -45.3(9) . . . . ?
C14 C19 C23 C25 140.3(7) . . . . ?
C18 C19 C23 C24 78.5(8) . . . . ?
C14 C19 C23 C24 -95.9(7) . . . . ?
C13 N3 C26 C27 65.4(8) . . . . ?
Y1 N3 C26 C27 -109.7(7) . . . . ?
C13 N3 C26 C31 -114.7(6) . . . . ?
Y1 N3 C26 C31 70.2(8) . . . . ?
C31 C26 C27 C28 1.4(9) . . . . ?
N3 C26 C27 C28 -178.7(6) . . . . ?
C31 C26 C27 C32 179.9(6) . . . . ?
N3 C26 C27 C32 -0.2(10) . . . . ?
C26 C27 C28 C29 -2.0(10) . . . . ?
C32 C27 C28 C29 179.4(7) . . . . ?
C27 C28 C29 C30 1.2(11) . . . . ?
C28 C29 C30 C31 0.1(11) . . . . ?
C29 C30 C31 C26 -0.6(10) . . . . ?
C29 C30 C31 C35 175.8(6) . . . . ?
C27 C26 C31 C30 -0.1(9) . . . . ?
N3 C26 C31 C30 180.0(6) . . . . ?
C27 C26 C31 C35 -176.5(6) . . . . ?
N3 C26 C31 C35 3.6(9) . . . . ?
C28 C27 C32 C33 71.4(9) . . . . ?
C26 C27 C32 C33 -107.2(8) . . . . ?
C28 C27 C32 C34 -53.0(9) . . . . ?
C26 C27 C32 C34 128.4(7) . . . . ?
C30 C31 C35 C37 -95.4(7) . . . . ?
C26 C31 C35 C37 81.0(8) . . . . ?
C30 C31 C35 C36 28.8(9) . . . . ?
C26 C31 C35 C36 -154.8(6) . . . . ?
C41 O1 C38 C39 34.0(7) . . . . ?
Y1 O1 C38 C39 -146.1(5) . . . . ?
O1 C38 C39 C40 -30.1(8) . . . . ?
C38 C39 C40 C41 15.2(9) . . . . ?
C38 O1 C41 C40 -24.4(8) . . . . ?
Y1 O1 C41 C40 155.7(5) . . . . ?
C39 C40 C41 O1 4.7(9) . . . . ?
C47 C42 C43 C44 0.2(15) . . . . ?
C42 C43 C44 C45 -1.2(15) . . . . ?
C43 C44 C45 C46 2.4(15) . . . . ?
C44 C45 C46 C47 -2.7(15) . . . . ?
C45 C46 C47 C42 1.7(14) . . . . ?
C43 C42 C47 C46 -0.5(14) . . . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.078

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_6d
_database_code_depnum_ccdc_archive 'CCDC 1048585'
_audit_update_record             
;
2015-02-10 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          98-103
_chemical_formula_moiety         'C72 H104 N6 O4 Y2'
_chemical_formula_sum            'C72 H104 N6 O4 Y2'
_chemical_formula_weight         1295.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.492(12)
_cell_length_b                   13.673(12)
_cell_length_c                   19.028(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.334(9)
_cell_angle_gamma                90
_cell_volume                     3442(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4621
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.48

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.728
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            27295
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6063
_reflns_number_gt                3911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+16.7978P] 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         6063
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.49481(5) 0.41943(5) 0.90858(3) 0.0245(2) Uani 1 1 d . . . . .
O1 O 0.4119(3) 0.5474(3) 0.8226(2) 0.0296(12) Uani 1 1 d . . . . .
O2 O 0.6319(3) 0.5243(3) 0.8928(2) 0.0287(11) Uani 1 1 d . . . . .
N1 N 0.4274(4) 0.6710(4) 0.9894(3) 0.0237(13) Uani 1 1 d . . . . .
N2 N 0.3600(4) 0.3228(4) 0.8744(3) 0.0258(13) Uani 1 1 d . . . . .
N3 N 0.5423(4) 0.3343(4) 0.8194(3) 0.0230(13) Uani 1 1 d . . . . .
C1 C 0.4340(5) 0.5981(5) 0.9407(3) 0.0242(16) Uani 1 1 d . . . . .
C2 C 0.4009(5) 0.6238(5) 0.8682(4) 0.0282(17) Uani 1 1 d . . . . .
C3 C 0.3603(5) 0.7130(5) 0.8449(4) 0.0309(17) Uani 1 1 d . . . . .
H3 H 0.3374 0.7260 0.7953 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3540(6) 0.7838(5) 0.8969(4) 0.0332(18) Uani 1 1 d . . . . .
H4 H 0.3263 0.8466 0.8835 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3890(5) 0.7604(5) 0.9680(4) 0.0337(18) Uani 1 1 d . . . . .
H5 H 0.3861 0.8088 1.0034 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3701(6) 0.5615(6) 0.7469(4) 0.043(2) Uani 1 1 d . . . . .
H6A H 0.3825 0.5029 0.7202 0.052 Uiso 1 1 calc R U . . .
H6B H 0.2972 0.5730 0.7402 0.052 Uiso 1 1 calc R U . . .
H6C H 0.4026 0.6180 0.7292 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3698(5) 0.2693(5) 0.8081(4) 0.0311(17) Uani 1 1 d . . . . .
H7A H 0.3392 0.3092 0.7660 0.037 Uiso 1 1 calc R U . . .
H7B H 0.3314 0.2074 0.8059 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4781(5) 0.2464(5) 0.8037(4) 0.0330(18) Uani 1 1 d . . . . .
H8A H 0.5043 0.1943 0.8385 0.040 Uiso 1 1 calc R U . . .
H8B H 0.4807 0.2222 0.7551 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2682(5) 0.2950(5) 0.8954(3) 0.0249(16) Uani 1 1 d . . . . .
C10 C 0.1783(5) 0.3514(5) 0.8739(4) 0.0311(17) Uani 1 1 d . . . . .
C11 C 0.0883(5) 0.3201(5) 0.8920(4) 0.0321(18) Uani 1 1 d . . . . .
H11 H 0.0284 0.3573 0.8768 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0843(5) 0.2366(6) 0.9314(4) 0.0339(18) Uani 1 1 d . . . . .
H12 H 0.0224 0.2167 0.9436 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1716(5) 0.1811(5) 0.9532(4) 0.0293(17) Uani 1 1 d . . . . .
H13 H 0.1687 0.1233 0.9805 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2630(5) 0.2090(5) 0.9356(4) 0.0265(16) Uani 1 1 d . . . . .
C15 C 0.1747(6) 0.4443(5) 0.8288(4) 0.0380(19) Uani 1 1 d . . . . .
H15 H 0.2423 0.4528 0.8155 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1535(7) 0.5349(6) 0.8699(4) 0.058(3) Uani 1 1 d . . . . .
H16A H 0.1518 0.5926 0.8392 0.070 Uiso 1 1 calc R U . . .
H16B H 0.0881 0.5276 0.8844 0.070 Uiso 1 1 calc R U . . .
H16C H 0.2069 0.5427 0.9126 0.070 Uiso 1 1 calc R U . . .
C17 C 0.0951(7) 0.4396(6) 0.7596(4) 0.056(3) Uani 1 1 d . . . . .
H17A H 0.1070 0.3818 0.7320 0.067 Uiso 1 1 calc R U . . .
H17B H 0.0276 0.4355 0.7714 0.067 Uiso 1 1 calc R U . . .
H17C H 0.0995 0.4986 0.7312 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3567(5) 0.1463(5) 0.9622(4) 0.0304(17) Uani 1 1 d . . . . .
H18 H 0.4158 0.1789 0.9476 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3799(5) 0.1364(5) 1.0448(3) 0.0328(18) Uani 1 1 d . . . . .
H19A H 0.4402 0.0958 1.0597 0.039 Uiso 1 1 calc R U . . .
H19B H 0.3918 0.2014 1.0666 0.039 Uiso 1 1 calc R U . . .
H19C H 0.3223 0.1057 1.0605 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3450(6) 0.0444(5) 0.9282(4) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.4059 0.0058 0.9461 0.054 Uiso 1 1 calc R U . . .
H20B H 0.2862 0.0117 0.9408 0.054 Uiso 1 1 calc R U . . .
H20C H 0.3353 0.0505 0.8760 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6272(5) 0.3288(5) 0.7846(4) 0.0249(16) Uani 1 1 d . . . . .
C22 C 0.7232(6) 0.2996(5) 0.8223(4) 0.0304(17) Uani 1 1 d . . . . .
C23 C 0.8056(6) 0.3022(6) 0.7892(4) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.8699 0.2827 0.8154 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7970(6) 0.3326(6) 0.7187(4) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.8548 0.3366 0.6973 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7022(6) 0.3570(5) 0.6802(4) 0.0350(18) Uani 1 1 d . . . . .
H25 H 0.6955 0.3760 0.6315 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6164(5) 0.3547(5) 0.7104(3) 0.0260(16) Uani 1 1 d . . . . .
C27 C 0.7374(6) 0.2612(5) 0.8991(4) 0.0375(19) Uani 1 1 d . . . . .
H27 H 0.6699 0.2632 0.9133 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8094(6) 0.3266(6) 0.9518(4) 0.046(2) Uani 1 1 d . . . . .
H28A H 0.7850 0.3943 0.9474 0.055 Uiso 1 1 calc R U . . .
H28B H 0.8118 0.3036 1.0009 0.055 Uiso 1 1 calc R U . . .
H28C H 0.8773 0.3236 0.9408 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7731(6) 0.1549(6) 0.9045(4) 0.047(2) Uani 1 1 d . . . . .
H29A H 0.7814 0.1328 0.9543 0.056 Uiso 1 1 calc R U . . .
H29B H 0.7228 0.1138 0.8738 0.056 Uiso 1 1 calc R U . . .
H29C H 0.8379 0.1500 0.8889 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5140(5) 0.3767(5) 0.6634(4) 0.0287(17) Uani 1 1 d . . . . .
H30 H 0.4636 0.3809 0.6954 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5117(6) 0.4744(6) 0.6234(4) 0.048(2) Uani 1 1 d . . . . .
H31A H 0.4442 0.4847 0.5941 0.057 Uiso 1 1 calc R U . . .
H31B H 0.5277 0.5278 0.6582 0.057 Uiso 1 1 calc R U . . .
H31C H 0.5618 0.4731 0.5924 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4797(6) 0.2945(6) 0.6090(4) 0.041(2) Uani 1 1 d . . . . .
H32A H 0.4137 0.3111 0.5797 0.050 Uiso 1 1 calc R U . . .
H32B H 0.5292 0.2869 0.5779 0.050 Uiso 1 1 calc R U . . .
H32C H 0.4744 0.2331 0.6345 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6490(6) 0.5681(6) 0.8263(4) 0.0363(19) Uani 1 1 d . . . . .
H33A H 0.6140 0.6319 0.8174 0.044 Uiso 1 1 calc R U . . .
H33B H 0.6253 0.5244 0.7849 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7626(6) 0.5809(6) 0.8395(4) 0.042(2) Uani 1 1 d . . . . .
H34A H 0.7819 0.6328 0.8085 0.050 Uiso 1 1 calc R U . . .
H34B H 0.7965 0.5191 0.8307 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7901(6) 0.6102(6) 0.9192(4) 0.047(2) Uani 1 1 d . . . . .
H35A H 0.8514 0.5752 0.9439 0.057 Uiso 1 1 calc R U . . .
H35B H 0.8019 0.6815 0.9245 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6978(5) 0.5797(5) 0.9492(4) 0.0325(17) Uani 1 1 d . . . . .
H36A H 0.7185 0.5386 0.9925 0.039 Uiso 1 1 calc R U . . .
H36B H 0.6621 0.6381 0.9624 0.039 Uiso 1 1 calc R U . . .


_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 2.239(6) . ?
Y1 N3 2.252(5) . ?
Y1 N1 2.366(5) 3_667 ?
Y1 O2 2.404(5) . ?
Y1 O1 2.504(5) . ?
Y1 C1 2.685(7) . ?
Y1 C1 2.850(7) 3_667 ?
O1 C2 1.386(8) . ?
O1 C6 1.453(8) . ?
O2 C33 1.459(8) . ?
O2 C36 1.464(8) . ?
N1 C5 1.359(8) . ?
N1 C1 1.376(8) . ?
N1 Y1 2.366(5) 3_667 ?
N2 C9 1.426(8) . ?
N2 C7 1.486(8) . ?
N3 C21 1.434(8) . ?
N3 C8 1.477(8) . ?
C1 C2 1.408(9) . ?
C1 Y1 2.850(7) 3_667 ?
C2 C3 1.374(9) . ?
C3 C4 1.399(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.512(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.412(9) . ?
C9 C10 1.428(9) . ?
C10 C11 1.394(9) . ?
C10 C15 1.527(10) . ?
C11 C12 1.372(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(9) . ?
C13 H13 0.9500 . ?
C14 C18 1.530(9) . ?
C15 C16 1.522(11) . ?
C15 C17 1.529(10) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.531(10) . ?
C18 C19 1.547(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.410(9) . ?
C21 C26 1.434(9) . ?
C22 C23 1.381(10) . ?
C22 C27 1.529(10) . ?
C23 C24 1.387(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(9) . ?
C25 H25 0.9500 . ?
C26 C30 1.520(9) . ?
C27 C29 1.528(10) . ?
C27 C28 1.539(10) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.536(10) . ?
C30 C32 1.537(9) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.514(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.542(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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 N3 79.1(2) . . ?
N2 Y1 N1 97.70(19) . 3_667 ?
N3 Y1 N1 101.7(2) . 3_667 ?
N2 Y1 O2 156.40(17) . . ?
N3 Y1 O2 82.78(18) . . ?
N1 Y1 O2 100.70(17) 3_667 . ?
N2 Y1 O1 89.41(18) . . ?
N3 Y1 O1 91.44(18) . . ?
N1 Y1 O1 166.03(17) 3_667 . ?
O2 Y1 O1 75.98(16) . . ?
N2 Y1 C1 109.6(2) . . ?
N3 Y1 C1 141.9(2) . . ?
N1 Y1 C1 113.2(2) 3_667 . ?
O2 Y1 C1 76.31(18) . . ?
O1 Y1 C1 52.84(18) . . ?
N2 Y1 C1 109.67(19) . 3_667 ?
N3 Y1 C1 128.71(19) . 3_667 ?
N1 Y1 C1 28.71(18) 3_667 3_667 ?
O2 Y1 C1 93.45(17) . 3_667 ?
O1 Y1 C1 137.33(17) . 3_667 ?
C1 Y1 C1 84.6(2) . 3_667 ?
C2 O1 C6 116.9(5) . . ?
C2 O1 Y1 101.9(4) . . ?
C6 O1 Y1 141.0(4) . . ?
C33 O2 C36 104.3(5) . . ?
C33 O2 Y1 127.6(4) . . ?
C36 O2 Y1 126.0(4) . . ?
C5 N1 C1 121.4(6) . . ?
C5 N1 Y1 142.9(5) . 3_667 ?
C1 N1 Y1 95.6(4) . 3_667 ?
C9 N2 C7 109.5(5) . . ?
C9 N2 Y1 141.0(4) . . ?
C7 N2 Y1 109.5(4) . . ?
C21 N3 C8 110.8(5) . . ?
C21 N3 Y1 138.3(4) . . ?
C8 N3 Y1 109.3(4) . . ?
N1 C1 C2 115.4(6) . . ?
N1 C1 Y1 151.1(5) . . ?
C2 C1 Y1 93.2(4) . . ?
N1 C1 Y1 55.7(3) . 3_667 ?
C2 C1 Y1 170.3(5) . 3_667 ?
Y1 C1 Y1 95.4(2) . 3_667 ?
C3 C2 O1 123.5(6) . . ?
C3 C2 C1 124.6(6) . . ?
O1 C2 C1 111.9(6) . . ?
C2 C3 C4 117.5(7) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.6(6) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 113.4(6) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 C7 110.8(6) . . ?
N3 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C14 C9 N2 120.8(6) . . ?
C14 C9 C10 118.4(6) . . ?
N2 C9 C10 120.8(6) . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 C15 117.5(6) . . ?
C9 C10 C15 122.8(6) . . ?
C12 C11 C10 121.4(7) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.7(7) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.9(7) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 120.0(6) . . ?
C13 C14 C18 118.7(6) . . ?
C9 C14 C18 121.4(6) . . ?
C16 C15 C10 112.1(6) . . ?
C16 C15 C17 107.7(6) . . ?
C10 C15 C17 112.8(6) . . ?
C16 C15 H15 108.0 . . ?
C10 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C20 111.1(6) . . ?
C14 C18 C19 112.0(6) . . ?
C20 C18 C19 109.4(6) . . ?
C14 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.5(6) . . ?
C22 C21 N3 121.1(6) . . ?
C26 C21 N3 120.3(6) . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 C27 119.0(7) . . ?
C21 C22 C27 120.9(6) . . ?
C22 C23 C24 121.8(7) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 118.5(7) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 122.2(7) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 118.7(6) . . ?
C25 C26 C30 119.1(6) . . ?
C21 C26 C30 122.2(6) . . ?
C29 C27 C22 111.7(6) . . ?
C29 C27 C28 111.0(6) . . ?
C22 C27 C28 111.6(6) . . ?
C29 C27 H27 107.4 . . ?
C22 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 113.0(6) . . ?
C26 C30 C32 111.8(6) . . ?
C31 C30 C32 109.1(6) . . ?
C26 C30 H30 107.6 . . ?
C31 C30 H30 107.6 . . ?
C32 C30 H30 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 C34 103.3(6) . . ?
O2 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
O2 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C33 C34 C35 103.5(6) . . ?
C33 C34 H34A 111.1 . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C35 C34 H34B 111.1 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 C34 103.9(6) . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
O2 C36 C35 106.8(6) . . ?
O2 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O2 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.6(9) . . . . ?
Y1 N1 C1 C2 -175.6(5) 3_667 . . . ?
C5 N1 C1 Y1 173.1(7) . . . . ?
Y1 N1 C1 Y1 -4.1(10) 3_667 . . . ?
C5 N1 C1 Y1 177.2(7) . . . 3_667 ?
C6 O1 C2 C3 -5.2(10) . . . . ?
Y1 O1 C2 C3 178.3(6) . . . . ?
C6 O1 C2 C1 173.4(6) . . . . ?
Y1 O1 C2 C1 -3.0(6) . . . . ?
N1 C1 C2 C3 -2.7(10) . . . . ?
Y1 C1 C2 C3 -178.6(6) . . . . ?
N1 C1 C2 O1 178.7(5) . . . . ?
Y1 C1 C2 O1 2.8(6) . . . . ?
O1 C2 C3 C4 -179.8(6) . . . . ?
C1 C2 C3 C4 1.8(11) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C1 N1 C5 C4 0.3(11) . . . . ?
Y1 N1 C5 C4 175.7(5) 3_667 . . . ?
C3 C4 C5 N1 -1.3(11) . . . . ?
C9 N2 C7 C8 -147.5(6) . . . . ?
Y1 N2 C7 C8 32.1(7) . . . . ?
C21 N3 C8 C7 -153.0(6) . . . . ?
Y1 N3 C8 C7 38.9(6) . . . . ?
N2 C7 C8 N3 -48.8(8) . . . . ?
C7 N2 C9 C14 83.1(7) . . . . ?
Y1 N2 C9 C14 -96.3(8) . . . . ?
C7 N2 C9 C10 -94.6(7) . . . . ?
Y1 N2 C9 C10 85.9(8) . . . . ?
C14 C9 C10 C11 -1.0(10) . . . . ?
N2 C9 C10 C11 176.8(6) . . . . ?
C14 C9 C10 C15 -178.6(6) . . . . ?
N2 C9 C10 C15 -0.8(10) . . . . ?
C9 C10 C11 C12 1.2(11) . . . . ?
C15 C10 C11 C12 178.9(7) . . . . ?
C10 C11 C12 C13 -0.7(11) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C12 C13 C14 C9 0.3(10) . . . . ?
C12 C13 C14 C18 178.9(6) . . . . ?
N2 C9 C14 C13 -177.5(6) . . . . ?
C10 C9 C14 C13 0.3(10) . . . . ?
N2 C9 C14 C18 3.9(10) . . . . ?
C10 C9 C14 C18 -178.3(6) . . . . ?
C11 C10 C15 C16 67.7(9) . . . . ?
C9 C10 C15 C16 -114.6(8) . . . . ?
C11 C10 C15 C17 -54.2(9) . . . . ?
C9 C10 C15 C17 123.5(8) . . . . ?
C13 C14 C18 C20 65.1(8) . . . . ?
C9 C14 C18 C20 -116.3(7) . . . . ?
C13 C14 C18 C19 -57.6(8) . . . . ?
C9 C14 C18 C19 121.0(7) . . . . ?
C8 N3 C21 C22 -99.5(7) . . . . ?
Y1 N3 C21 C22 63.4(9) . . . . ?
C8 N3 C21 C26 81.5(7) . . . . ?
Y1 N3 C21 C26 -115.6(7) . . . . ?
C26 C21 C22 C23 4.1(10) . . . . ?
N3 C21 C22 C23 -174.9(6) . . . . ?
C26 C21 C22 C27 -173.7(6) . . . . ?
N3 C21 C22 C27 7.3(10) . . . . ?
C21 C22 C23 C24 -0.4(11) . . . . ?
C27 C22 C23 C24 177.5(7) . . . . ?
C22 C23 C24 C25 -2.7(12) . . . . ?
C23 C24 C25 C26 1.9(11) . . . . ?
C24 C25 C26 C21 1.8(11) . . . . ?
C24 C25 C26 C30 -176.4(7) . . . . ?
C22 C21 C26 C25 -4.8(10) . . . . ?
N3 C21 C26 C25 174.3(6) . . . . ?
C22 C21 C26 C30 173.4(6) . . . . ?
N3 C21 C26 C30 -7.6(10) . . . . ?
C23 C22 C27 C29 -61.0(9) . . . . ?
C21 C22 C27 C29 116.8(7) . . . . ?
C23 C22 C27 C28 64.0(9) . . . . ?
C21 C22 C27 C28 -118.2(7) . . . . ?
C25 C26 C30 C31 -53.6(9) . . . . ?
C21 C26 C30 C31 128.3(7) . . . . ?
C25 C26 C30 C32 70.0(8) . . . . ?
C21 C26 C30 C32 -108.1(7) . . . . ?
C36 O2 C33 C34 43.2(7) . . . . ?
Y1 O2 C33 C34 -152.8(4) . . . . ?
O2 C33 C34 C35 -37.4(8) . . . . ?
C33 C34 C35 C36 17.7(8) . . . . ?
C33 O2 C36 C35 -31.9(7) . . . . ?
Y1 O2 C36 C35 163.7(4) . . . . ?
C34 C35 C36 O2 8.0(8) . . . . ?

_refine_diff_density_max         1.513
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.113

_shelxl_version_number           2014-3




#=== END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1409167'
_audit_update_record             
;
2015-06-27 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H62 N3 O2 Y'
_chemical_formula_sum            'C47 H62 N3 O2 Y'
_chemical_formula_weight         789.91

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   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   12.902(10)
_cell_length_b                   21.925(16)
_cell_length_c                   16.088(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.222(6)
_cell_angle_gamma                90.00
_cell_volume                     4370(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7011
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.23

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36917
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8564
_reflns_number_gt                5530
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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)+(0.1332P)²+8.9327P] 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_number_reflns         8564
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.1188
_refine_ls_wR_factor_ref         0.3028
_refine_ls_wR_factor_gt          0.2648
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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 0.61921(6) 0.21115(3) 0.47937(4) 0.0328(3) Uani 1 1 d . . .
O1 O 0.4396(4) 0.1654(2) 0.4273(3) 0.0424(13) Uani 1 1 d . . .
O2 O 0.5521(4) 0.2854(2) 0.3636(3) 0.0403(13) Uani 1 1 d . . .
N1 N 0.6197(5) 0.1502(3) 0.3386(4) 0.0358(14) Uani 1 1 d . . .
N2 N 0.5704(5) 0.2349(3) 0.6006(4) 0.0329(13) Uani 1 1 d . . .
N3 N 0.7421(5) 0.2847(2) 0.5421(4) 0.0330(14) Uani 1 1 d . . .
C1 C 0.5584(6) 0.1629(3) 0.2582(5) 0.0364(17) Uani 1 1 d . . .
H1 H 0.5087 0.1958 0.2513 0.044 Uiso 1 1 calc R . .
C2 C 0.5629(6) 0.1306(4) 0.1831(5) 0.0408(18) Uani 1 1 d . . .
H2 H 0.5193 0.1424 0.1275 0.049 Uiso 1 1 calc R . .
C3 C 0.6320(6) 0.0815(4) 0.1926(5) 0.0432(19) Uani 1 1 d . . .
H3 H 0.6367 0.0596 0.1428 0.052 Uiso 1 1 calc R . .
C4 C 0.6966(6) 0.0631(3) 0.2760(5) 0.0385(18) Uani 1 1 d . . .
C5 C 0.7681(6) 0.0120(3) 0.2902(5) 0.0392(18) Uani 1 1 d . . .
H5 H 0.7749 -0.0111 0.2421 0.047 Uiso 1 1 calc R . .
C6 C 0.4615(6) 0.1598(3) 0.6563(5) 0.0376(17) Uani 1 1 d . . .
C7 C 0.8276(6) -0.0045(3) 0.3727(5) 0.0384(18) Uani 1 1 d . . .
H7 H 0.8746 -0.0386 0.3809 0.046 Uiso 1 1 calc R . .
C8 C 0.8180(6) 0.0308(3) 0.4469(5) 0.0390(18) Uani 1 1 d . . .
C9 C 0.8778(6) 0.0125(3) 0.5332(5) 0.0395(18) Uani 1 1 d . . .
H9 H 0.9251 -0.0216 0.5411 0.047 Uiso 1 1 calc R . .
C10 C 0.8665(6) 0.0445(3) 0.6048(5) 0.0416(19) Uani 1 1 d . . .
H10 H 0.9062 0.0324 0.6615 0.050 Uiso 1 1 calc R . .
C11 C 0.7953(6) 0.0956(3) 0.5932(5) 0.0368(17) Uani 1 1 d . . .
H11 H 0.7893 0.1165 0.6434 0.044 Uiso 1 1 calc R . .
C12 C 0.7329(6) 0.1173(3) 0.5113(5) 0.0341(16) Uani 1 1 d . . .
C13 C 0.7473(6) 0.0821(3) 0.4379(5) 0.0361(17) Uani 1 1 d . . .
C14 C 0.6881(6) 0.0998(3) 0.3489(5) 0.0342(16) Uani 1 1 d . . .
C15 C 0.6419(6) 0.2813(3) 0.6588(5) 0.0392(18) Uani 1 1 d . . .
H15A H 0.6529 0.2702 0.7203 0.047 Uiso 1 1 calc R . .
H15B H 0.6079 0.3222 0.6490 0.047 Uiso 1 1 calc R . .
C16 C 0.7526(6) 0.2822(3) 0.6367(5) 0.0385(18) Uani 1 1 d . . .
H16A H 0.7946 0.3180 0.6650 0.046 Uiso 1 1 calc R . .
H16B H 0.7938 0.2452 0.6612 0.046 Uiso 1 1 calc R . .
C17 C 0.4741(6) 0.2197(3) 0.6267(5) 0.0335(16) Uani 1 1 d . . .
C18 C 0.3629(6) 0.1431(4) 0.6742(5) 0.046(2) Uani 1 1 d . . .
H18 H 0.3552 0.1031 0.6945 0.055 Uiso 1 1 calc R . .
C19 C 0.2772(7) 0.1845(4) 0.6623(5) 0.047(2) Uani 1 1 d . . .
H19 H 0.2111 0.1720 0.6720 0.057 Uiso 1 1 calc R . .
C20 C 0.2888(6) 0.2433(4) 0.6367(5) 0.045(2) Uani 1 1 d . . .
H20 H 0.2316 0.2716 0.6318 0.054 Uiso 1 1 calc R . .
C21 C 0.3861(6) 0.2628(4) 0.6172(5) 0.0382(17) Uani 1 1 d . . .
C22 C 0.5567(6) 0.1138(3) 0.6749(5) 0.0371(17) Uani 1 1 d . . .
H22 H 0.5945 0.1195 0.6290 0.045 Uiso 1 1 calc R . .
C23 C 0.5225(7) 0.0462(4) 0.6729(6) 0.053(2) Uani 1 1 d . . .
H23A H 0.4719 0.0369 0.6165 0.063 Uiso 1 1 calc R . .
H23B H 0.4876 0.0388 0.7187 0.063 Uiso 1 1 calc R . .
H23C H 0.5865 0.0202 0.6821 0.063 Uiso 1 1 calc R . .
C24 C 0.6409(6) 0.1275(4) 0.7645(5) 0.046(2) Uani 1 1 d . . .
H24A H 0.6090 0.1175 0.8115 0.055 Uiso 1 1 calc R . .
H24B H 0.6604 0.1708 0.7677 0.055 Uiso 1 1 calc R . .
H24C H 0.7057 0.1026 0.7703 0.055 Uiso 1 1 calc R . .
C25 C 0.3915(6) 0.3290(3) 0.5844(5) 0.0411(18) Uani 1 1 d . . .
H25 H 0.4541 0.3313 0.5592 0.049 Uiso 1 1 calc R . .
C26 C 0.2872(7) 0.3480(4) 0.5114(6) 0.052(2) Uani 1 1 d . . .
H26A H 0.2262 0.3515 0.5362 0.063 Uiso 1 1 calc R . .
H26B H 0.2711 0.3170 0.4657 0.063 Uiso 1 1 calc R . .
H26C H 0.2995 0.3874 0.4868 0.063 Uiso 1 1 calc R . .
C27 C 0.4119(7) 0.3757(3) 0.6599(5) 0.049(2) Uani 1 1 d . . .
H27A H 0.4759 0.3634 0.7059 0.059 Uiso 1 1 calc R . .
H27B H 0.3491 0.3768 0.6828 0.059 Uiso 1 1 calc R . .
H27C H 0.4236 0.4162 0.6386 0.059 Uiso 1 1 calc R . .
C28 C 0.8067(6) 0.3277(4) 0.5125(4) 0.0372(18) Uani 1 1 d . . .
C29 C 0.8024(6) 0.3931(3) 0.5262(5) 0.0398(18) Uani 1 1 d . . .
C30 C 0.8659(7) 0.4330(4) 0.4915(5) 0.047(2) Uani 1 1 d . . .
H30 H 0.8620 0.4757 0.5005 0.057 Uiso 1 1 calc R . .
C31 C 0.9346(8) 0.4111(4) 0.4441(5) 0.058(2) Uani 1 1 d . . .
H31 H 0.9774 0.4386 0.4222 0.069 Uiso 1 1 calc R . .
C32 C 0.9394(7) 0.3474(4) 0.4294(5) 0.052(2) Uani 1 1 d . . .
H32 H 0.9846 0.3327 0.3962 0.063 Uiso 1 1 calc R . .
C33 C 0.8786(7) 0.3055(4) 0.4630(5) 0.0415(19) Uani 1 1 d . . .
C34 C 0.8920(6) 0.2366(4) 0.4532(5) 0.0411(18) Uani 1 1 d . . .
H34 H 0.8192 0.2173 0.4428 0.049 Uiso 1 1 calc R . .
C35 C 0.9658(7) 0.2101(4) 0.5383(6) 0.050(2) Uani 1 1 d . . .
H35A H 0.9344 0.2186 0.5859 0.060 Uiso 1 1 calc R . .
H35B H 1.0374 0.2289 0.5506 0.060 Uiso 1 1 calc R . .
H35C H 0.9724 0.1659 0.5322 0.060 Uiso 1 1 calc R . .
C36 C 0.9373(8) 0.2192(4) 0.3761(6) 0.059(2) Uani 1 1 d . . .
H36A H 1.0139 0.2299 0.3903 0.071 Uiso 1 1 calc R . .
H36B H 0.8975 0.2415 0.3242 0.071 Uiso 1 1 calc R . .
H36C H 0.9288 0.1752 0.3653 0.071 Uiso 1 1 calc R . .
C37 C 0.7254(7) 0.4214(4) 0.5736(5) 0.046(2) Uani 1 1 d . . .
H37 H 0.6782 0.3880 0.5846 0.055 Uiso 1 1 calc R . .
C38 C 0.6504(8) 0.4724(4) 0.5218(7) 0.072(3) Uani 1 1 d . . .
H38A H 0.6069 0.4558 0.4664 0.087 Uiso 1 1 calc R . .
H38B H 0.6944 0.5063 0.5110 0.087 Uiso 1 1 calc R . .
H38C H 0.6026 0.4870 0.5554 0.087 Uiso 1 1 calc R . .
C39 C 0.7873(8) 0.4494(4) 0.6632(6) 0.060(2) Uani 1 1 d . . .
H39A H 0.8294 0.4847 0.6541 0.072 Uiso 1 1 calc R . .
H39B H 0.8360 0.4187 0.6977 0.072 Uiso 1 1 calc R . .
H39C H 0.7353 0.4623 0.6940 0.072 Uiso 1 1 calc R . .
C40 C 0.4375(7) 0.0981(4) 0.4233(6) 0.048(2) Uani 1 1 d . . .
H40A H 0.4964 0.0805 0.4705 0.057 Uiso 1 1 calc R . .
H40B H 0.4451 0.0836 0.3671 0.057 Uiso 1 1 calc R . .
C41 C 0.3247(7) 0.0806(4) 0.4343(6) 0.057(2) Uani 1 1 d . . .
H41A H 0.3002 0.0405 0.4075 0.069 Uiso 1 1 calc R . .
H41B H 0.3261 0.0794 0.4961 0.069 Uiso 1 1 calc R . .
C42 C 0.2523(7) 0.1326(4) 0.3861(7) 0.064(3) Uani 1 1 d . . .
H42A H 0.2281 0.1247 0.3230 0.077 Uiso 1 1 calc R . .
H42B H 0.1882 0.1380 0.4077 0.077 Uiso 1 1 calc R . .
C43 C 0.3258(7) 0.1886(4) 0.4065(6) 0.055(2) Uani 1 1 d . . .
H43A H 0.3106 0.2163 0.3560 0.067 Uiso 1 1 calc R . .
H43B H 0.3141 0.2111 0.4564 0.067 Uiso 1 1 calc R . .
C44 C 0.4878(9) 0.3349(4) 0.3851(6) 0.065(3) Uani 1 1 d . . .
H44A H 0.5218 0.3502 0.4444 0.078 Uiso 1 1 calc R . .
H44B H 0.4141 0.3205 0.3819 0.078 Uiso 1 1 calc R . .
C45 C 0.4837(8) 0.3843(4) 0.3197(6) 0.060(2) Uani 1 1 d . . .
H45A H 0.4769 0.4250 0.3443 0.071 Uiso 1 1 calc R . .
H45B H 0.4226 0.3781 0.2673 0.071 Uiso 1 1 calc R . .
C46 C 0.5934(8) 0.3776(4) 0.2989(6) 0.062(3) Uani 1 1 d . . .
H46A H 0.5890 0.3929 0.2401 0.074 Uiso 1 1 calc R . .
H46B H 0.6514 0.3997 0.3416 0.074 Uiso 1 1 calc R . .
C47 C 0.6121(7) 0.3100(4) 0.3049(5) 0.049(2) Uani 1 1 d . . .
H47A H 0.5857 0.2911 0.2469 0.059 Uiso 1 1 calc R . .
H47B H 0.6901 0.3011 0.3280 0.059 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 N2 2.272(6) . ?
Y1 N3 2.290(6) . ?
Y1 O2 2.443(5) . ?
Y1 O1 2.448(5) . ?
Y1 C12 2.497(7) . ?
Y1 N1 2.631(6) . ?
O1 C40 1.477(9) . ?
O1 C43 1.500(10) . ?
O2 C44 1.466(9) . ?
O2 C47 1.480(9) . ?
N1 C1 1.343(9) . ?
N1 C14 1.396(9) . ?
N2 C17 1.457(9) . ?
N2 C15 1.510(9) . ?
N3 C28 1.425(9) . ?
N3 C16 1.490(9) . ?
C1 C2 1.416(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(10) . ?
C4 C14 1.450(10) . ?
C5 C7 1.382(10) . ?
C5 H5 0.9500 . ?
C6 C17 1.422(10) . ?
C6 C18 1.428(10) . ?
C6 C22 1.552(10) . ?
C7 C8 1.457(10) . ?
C7 H7 0.9500 . ?
C8 C13 1.430(10) . ?
C8 C9 1.445(10) . ?
C9 C10 1.392(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.427(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.420(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.464(10) . ?
C13 C14 1.474(10) . ?
C15 C16 1.565(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.452(10) . ?
C18 C19 1.402(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.441(11) . ?
C20 H20 0.9500 . ?
C21 C25 1.552(11) . ?
C22 C23 1.544(10) . ?
C22 C24 1.572(11) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.554(10) . ?
C25 C26 1.574(11) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.455(10) . ?
C28 C33 1.464(11) . ?
C29 C30 1.414(10) . ?
C29 C37 1.541(11) . ?
C30 C31 1.405(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.420(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.535(11) . ?
C34 C35 1.546(11) . ?
C34 C36 1.559(11) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.558(12) . ?
C37 C39 1.566(11) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.563(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.540(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.529(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.501(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.550(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.501(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

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 N3 77.5(2) . . ?
N2 Y1 O2 112.18(19) . . ?
N3 Y1 O2 85.5(2) . . ?
N2 Y1 O1 85.7(2) . . ?
N3 Y1 O1 155.81(19) . . ?
O2 Y1 O1 84.95(18) . . ?
N2 Y1 C12 107.5(2) . . ?
N3 Y1 C12 101.3(2) . . ?
O2 Y1 C12 140.3(2) . . ?
O1 Y1 C12 100.3(2) . . ?
N2 Y1 N1 157.4(2) . . ?
N3 Y1 N1 124.7(2) . . ?
O2 Y1 N1 76.57(19) . . ?
O1 Y1 N1 74.16(18) . . ?
C12 Y1 N1 67.4(2) . . ?
C40 O1 C43 108.9(6) . . ?
C40 O1 Y1 115.3(4) . . ?
C43 O1 Y1 135.4(4) . . ?
C44 O2 C47 108.2(6) . . ?
C44 O2 Y1 114.7(4) . . ?
C47 O2 Y1 126.3(5) . . ?
C1 N1 C14 117.5(6) . . ?
C1 N1 Y1 125.5(5) . . ?
C14 N1 Y1 117.0(4) . . ?
C17 N2 C15 113.5(6) . . ?
C17 N2 Y1 131.1(4) . . ?
C15 N2 Y1 114.7(4) . . ?
C28 N3 C16 118.1(6) . . ?
C28 N3 Y1 135.7(5) . . ?
C16 N3 Y1 106.1(4) . . ?
N1 C1 C2 124.3(7) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.5(7) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 123.6(7) . . ?
C3 C4 C14 116.6(7) . . ?
C5 C4 C14 119.8(7) . . ?
C7 C5 C4 121.2(7) . . ?
C7 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C17 C6 C18 119.7(7) . . ?
C17 C6 C22 120.4(6) . . ?
C18 C6 C22 119.8(7) . . ?
C5 C7 C8 119.8(7) . . ?
C5 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C13 C8 C9 118.1(7) . . ?
C13 C8 C7 122.2(7) . . ?
C9 C8 C7 119.7(7) . . ?
C10 C9 C8 120.2(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.0(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 124.2(7) . . ?
C12 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C11 C12 C13 113.9(6) . . ?
C11 C12 Y1 127.9(5) . . ?
C13 C12 Y1 117.9(5) . . ?
C8 C13 C12 123.6(7) . . ?
C8 C13 C14 116.6(6) . . ?
C12 C13 C14 119.8(6) . . ?
N1 C14 C4 122.1(6) . . ?
N1 C14 C13 117.5(6) . . ?
C4 C14 C13 120.3(7) . . ?
N2 C15 C16 107.8(6) . . ?
N2 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
N2 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.5 . . ?
N3 C16 C15 113.8(6) . . ?
N3 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N3 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C6 C17 C21 118.5(6) . . ?
C6 C17 N2 119.6(6) . . ?
C21 C17 N2 121.7(6) . . ?
C19 C18 C6 121.3(7) . . ?
C19 C18 H18 119.4 . . ?
C6 C18 H18 119.4 . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.2(7) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C17 119.1(7) . . ?
C20 C21 C25 118.4(7) . . ?
C17 C21 C25 122.4(7) . . ?
C23 C22 C6 114.4(6) . . ?
C23 C22 C24 108.8(6) . . ?
C6 C22 C24 111.1(6) . . ?
C23 C22 H22 107.4 . . ?
C6 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 111.3(6) . . ?
C21 C25 C26 113.0(6) . . ?
C27 C25 C26 109.4(6) . . ?
C21 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 123.4(7) . . ?
N3 C28 C33 118.8(7) . . ?
C29 C28 C33 117.8(7) . . ?
C30 C29 C28 119.9(8) . . ?
C30 C29 C37 118.1(7) . . ?
C28 C29 C37 121.9(7) . . ?
C31 C30 C29 121.7(8) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 119.3(8) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 121.4(8) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C28 119.8(7) . . ?
C32 C33 C34 120.8(8) . . ?
C28 C33 C34 119.3(6) . . ?
C33 C34 C35 109.8(6) . . ?
C33 C34 C36 113.6(7) . . ?
C35 C34 C36 109.7(7) . . ?
C33 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C38 114.5(7) . . ?
C29 C37 C39 112.3(7) . . ?
C38 C37 C39 107.0(7) . . ?
C29 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C41 104.3(6) . . ?
O1 C40 H40A 110.9 . . ?
C41 C40 H40A 110.9 . . ?
O1 C40 H40B 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C42 C41 C40 102.3(7) . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C43 C42 C41 103.5(7) . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.0 . . ?
O1 C43 C42 106.7(7) . . ?
O1 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
O1 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O2 C44 C45 106.3(7) . . ?
O2 C44 H44A 110.5 . . ?
C45 C44 H44A 110.5 . . ?
O2 C44 H44B 110.5 . . ?
C45 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
C44 C45 C46 103.2(7) . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
C46 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C47 C46 C45 102.7(7) . . ?
C47 C46 H46A 111.2 . . ?
C45 C46 H46A 111.2 . . ?
C47 C46 H46B 111.2 . . ?
C45 C46 H46B 111.2 . . ?
H46A C46 H46B 109.1 . . ?
O2 C47 C46 107.3(7) . . ?
O2 C47 H47A 110.3 . . ?
C46 C47 H47A 110.3 . . ?
O2 C47 H47B 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Y1 O1 C40 -108.9(5) . . . . ?
N3 Y1 O1 C40 -154.7(5) . . . . ?
O2 Y1 O1 C40 138.3(5) . . . . ?
C12 Y1 O1 C40 -1.9(5) . . . . ?
N1 Y1 O1 C40 60.9(5) . . . . ?
N2 Y1 O1 C43 62.7(7) . . . . ?
N3 Y1 O1 C43 17.0(9) . . . . ?
O2 Y1 O1 C43 -50.0(7) . . . . ?
C12 Y1 O1 C43 169.7(7) . . . . ?
N1 Y1 O1 C43 -127.5(7) . . . . ?
N2 Y1 O2 C44 -1.1(6) . . . . ?
N3 Y1 O2 C44 -75.6(6) . . . . ?
O1 Y1 O2 C44 82.1(6) . . . . ?
C12 Y1 O2 C44 -177.8(6) . . . . ?
N1 Y1 O2 C44 157.0(6) . . . . ?
N2 Y1 O2 C47 138.8(5) . . . . ?
N3 Y1 O2 C47 64.3(6) . . . . ?
O1 Y1 O2 C47 -138.0(6) . . . . ?
C12 Y1 O2 C47 -38.0(7) . . . . ?
N1 Y1 O2 C47 -63.1(6) . . . . ?
N2 Y1 N1 C1 92.3(8) . . . . ?
N3 Y1 N1 C1 -98.3(6) . . . . ?
O2 Y1 N1 C1 -23.6(6) . . . . ?
O1 Y1 N1 C1 64.9(6) . . . . ?
C12 Y1 N1 C1 173.5(6) . . . . ?
N2 Y1 N1 C14 -86.4(7) . . . . ?
N3 Y1 N1 C14 83.0(5) . . . . ?
O2 Y1 N1 C14 157.6(5) . . . . ?
O1 Y1 N1 C14 -113.9(5) . . . . ?
C12 Y1 N1 C14 -5.3(5) . . . . ?
N3 Y1 N2 C17 167.6(6) . . . . ?
O2 Y1 N2 C17 87.9(6) . . . . ?
O1 Y1 N2 C17 5.1(6) . . . . ?
C12 Y1 N2 C17 -94.3(6) . . . . ?
N1 Y1 N2 C17 -21.3(9) . . . . ?
N3 Y1 N2 C15 -2.7(5) . . . . ?
O2 Y1 N2 C15 -82.5(5) . . . . ?
O1 Y1 N2 C15 -165.2(5) . . . . ?
C12 Y1 N2 C15 95.3(5) . . . . ?
N1 Y1 N2 C15 168.4(5) . . . . ?
N2 Y1 N3 C28 -155.2(7) . . . . ?
O2 Y1 N3 C28 -41.3(7) . . . . ?
O1 Y1 N3 C28 -108.2(7) . . . . ?
C12 Y1 N3 C28 99.1(7) . . . . ?
N1 Y1 N3 C28 28.9(7) . . . . ?
N2 Y1 N3 C16 26.4(4) . . . . ?
O2 Y1 N3 C16 140.3(4) . . . . ?
O1 Y1 N3 C16 73.4(7) . . . . ?
C12 Y1 N3 C16 -79.3(5) . . . . ?
N1 Y1 N3 C16 -149.5(4) . . . . ?
C14 N1 C1 C2 -3.5(11) . . . . ?
Y1 N1 C1 C2 177.8(5) . . . . ?
N1 C1 C2 C3 2.1(12) . . . . ?
C1 C2 C3 C4 0.8(12) . . . . ?
C2 C3 C4 C5 178.7(7) . . . . ?
C2 C3 C4 C14 -1.9(11) . . . . ?
C3 C4 C5 C7 -178.9(7) . . . . ?
C14 C4 C5 C7 1.8(11) . . . . ?
C4 C5 C7 C8 -0.2(11) . . . . ?
C5 C7 C8 C13 0.9(11) . . . . ?
C5 C7 C8 C9 178.2(7) . . . . ?
C13 C8 C9 C10 -0.4(11) . . . . ?
C7 C8 C9 C10 -177.8(7) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C9 C10 C11 C12 -0.1(11) . . . . ?
C10 C11 C12 C13 0.2(10) . . . . ?
C10 C11 C12 Y1 -173.6(5) . . . . ?
N2 Y1 C12 C11 -24.7(7) . . . . ?
N3 Y1 C12 C11 55.6(7) . . . . ?
O2 Y1 C12 C11 152.1(5) . . . . ?
O1 Y1 C12 C11 -113.4(6) . . . . ?
N1 Y1 C12 C11 178.7(7) . . . . ?
N2 Y1 C12 C13 161.7(5) . . . . ?
N3 Y1 C12 C13 -118.0(5) . . . . ?
O2 Y1 C12 C13 -21.4(7) . . . . ?
O1 Y1 C12 C13 73.0(5) . . . . ?
N1 Y1 C12 C13 5.1(5) . . . . ?
C9 C8 C13 C12 0.5(11) . . . . ?
C7 C8 C13 C12 177.8(7) . . . . ?
C9 C8 C13 C14 179.6(6) . . . . ?
C7 C8 C13 C14 -3.1(10) . . . . ?
C11 C12 C13 C8 -0.4(10) . . . . ?
Y1 C12 C13 C8 174.0(5) . . . . ?
C11 C12 C13 C14 -179.5(6) . . . . ?
Y1 C12 C13 C14 -5.1(9) . . . . ?
C1 N1 C14 C4 2.1(10) . . . . ?
Y1 N1 C14 C4 -179.1(5) . . . . ?
C1 N1 C14 C13 -174.1(6) . . . . ?
Y1 N1 C14 C13 4.8(8) . . . . ?
C3 C4 C14 N1 0.5(10) . . . . ?
C5 C4 C14 N1 179.9(6) . . . . ?
C3 C4 C14 C13 176.6(7) . . . . ?
C5 C4 C14 C13 -4.1(10) . . . . ?
C8 C13 C14 N1 -179.2(6) . . . . ?
C12 C13 C14 N1 0.0(10) . . . . ?
C8 C13 C14 C4 4.6(10) . . . . ?
C12 C13 C14 C4 -176.3(7) . . . . ?
C17 N2 C15 C16 167.4(6) . . . . ?
Y1 N2 C15 C16 -20.5(7) . . . . ?
C28 N3 C16 C15 132.9(7) . . . . ?
Y1 N3 C16 C15 -48.3(6) . . . . ?
N2 C15 C16 N3 46.8(8) . . . . ?
C18 C6 C17 C21 1.3(11) . . . . ?
C22 C6 C17 C21 -174.8(7) . . . . ?
C18 C6 C17 N2 -174.2(7) . . . . ?
C22 C6 C17 N2 9.7(10) . . . . ?
C15 N2 C17 C6 -114.0(7) . . . . ?
Y1 N2 C17 C6 75.5(8) . . . . ?
C15 N2 C17 C21 70.6(9) . . . . ?
Y1 N2 C17 C21 -99.8(7) . . . . ?
C17 C6 C18 C19 0.6(12) . . . . ?
C22 C6 C18 C19 176.7(7) . . . . ?
C6 C18 C19 C20 -2.9(12) . . . . ?
C18 C19 C20 C21 3.3(12) . . . . ?
C19 C20 C21 C17 -1.3(11) . . . . ?
C19 C20 C21 C25 177.1(7) . . . . ?
C6 C17 C21 C20 -1.0(11) . . . . ?
N2 C17 C21 C20 174.4(7) . . . . ?
C6 C17 C21 C25 -179.3(7) . . . . ?
N2 C17 C21 C25 -4.0(11) . . . . ?
C17 C6 C22 C23 -158.1(7) . . . . ?
C18 C6 C22 C23 25.7(10) . . . . ?
C17 C6 C22 C24 78.2(8) . . . . ?
C18 C6 C22 C24 -97.9(8) . . . . ?
C20 C21 C25 C27 77.3(9) . . . . ?
C17 C21 C25 C27 -104.3(8) . . . . ?
C20 C21 C25 C26 -46.3(9) . . . . ?
C17 C21 C25 C26 132.1(8) . . . . ?
C16 N3 C28 C29 -58.9(9) . . . . ?
Y1 N3 C28 C29 122.9(7) . . . . ?
C16 N3 C28 C33 123.4(7) . . . . ?
Y1 N3 C28 C33 -54.9(9) . . . . ?
N3 C28 C29 C30 -177.4(7) . . . . ?
C33 C28 C29 C30 0.4(10) . . . . ?
N3 C28 C29 C37 -0.8(10) . . . . ?
C33 C28 C29 C37 177.0(7) . . . . ?
C28 C29 C30 C31 -0.5(12) . . . . ?
C37 C29 C30 C31 -177.2(7) . . . . ?
C29 C30 C31 C32 1.0(13) . . . . ?
C30 C31 C32 C33 -1.5(13) . . . . ?
C31 C32 C33 C28 1.5(12) . . . . ?
C31 C32 C33 C34 -174.7(7) . . . . ?
N3 C28 C33 C32 177.0(7) . . . . ?
C29 C28 C33 C32 -0.9(11) . . . . ?
N3 C28 C33 C34 -6.8(10) . . . . ?
C29 C28 C33 C34 175.3(6) . . . . ?
C32 C33 C34 C35 99.9(9) . . . . ?
C28 C33 C34 C35 -76.2(9) . . . . ?
C32 C33 C34 C36 -23.3(11) . . . . ?
C28 C33 C34 C36 160.5(7) . . . . ?
C30 C29 C37 C38 50.9(10) . . . . ?
C28 C29 C37 C38 -125.7(8) . . . . ?
C30 C29 C37 C39 -71.4(9) . . . . ?
C28 C29 C37 C39 112.0(8) . . . . ?
C43 O1 C40 C41 -21.0(8) . . . . ?
Y1 O1 C40 C41 152.8(5) . . . . ?
O1 C40 C41 C42 35.5(8) . . . . ?
C40 C41 C42 C43 -36.3(9) . . . . ?
C40 O1 C43 C42 -2.0(9) . . . . ?
Y1 O1 C43 C42 -174.0(5) . . . . ?
C41 C42 C43 O1 24.4(9) . . . . ?
C47 O2 C44 C45 16.1(10) . . . . ?
Y1 O2 C44 C45 162.9(6) . . . . ?
O2 C44 C45 C46 -31.5(10) . . . . ?
C44 C45 C46 C47 34.6(9) . . . . ?
C44 O2 C47 C46 6.6(9) . . . . ?
Y1 O2 C47 C46 -135.4(6) . . . . ?
C45 C46 C47 O2 -25.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.873
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.124
