# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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#
#  Bona fide researchers may freely download Mercury and enCIFer
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data_2
_database_code_depnum_ccdc_archive 'CCDC 872883'
#TrackingRef 'LaL.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 La N O13'
_chemical_formula_weight         813.53

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.189(3)
_cell_length_b                   11.486(4)
_cell_length_c                   17.918(6)
_cell_angle_alpha                80.253(6)
_cell_angle_beta                 81.343(5)
_cell_angle_gamma                86.819(5)
_cell_volume                     1841.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5479
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10208
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         26.07
_reflns_number_total             7118
_reflns_number_gt                6081
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0861P)^2^+1.6444P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0267(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7118
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
La1 La 0.17373(3) 1.16752(3) 0.481842(15) 0.03305(15) Uani 1 1 d . . .
O2 O 0.9663(6) 1.1730(5) 0.4332(3) 0.0644(13) Uani 1 1 d . . .
O3 O 0.7570(6) 0.9323(5) -0.3815(3) 0.0652(13) Uani 1 1 d . . .
O4 O 1.2284(6) 1.2297(5) -0.4063(3) 0.0705(14) Uani 1 1 d . . .
O5 O 0.8643(7) 0.9989(5) 0.4414(3) 0.0774(15) Uani 1 1 d . . .
O6 O 0.5404(7) 1.0185(6) -0.3925(4) 0.096(2) Uani 1 1 d . . .
O7 O 0.9419(7) 1.4295(6) -0.1065(3) 0.0863(17) Uani 1 1 d . . .
O8 O 0.2303(6) 1.3293(5) 0.4046(3) 0.0756(15) Uani 1 1 d . . .
O16 O 0.5813(6) 0.8676(5) 0.5148(3) 0.0774(16) Uani 1 1 d . . .
O10 O 1.0077(6) 1.2694(6) -0.4352(3) 0.0780(16) Uani 1 1 d . . .
O12 O 0.6555(7) 1.2244(6) -0.1049(3) 0.098(2) Uani 1 1 d . . .
O11 O 0.3665(8) 1.4803(6) 0.4087(4) 0.108(2) Uani 1 1 d . . .
C20 C 0.9074(8) 1.0966(6) 0.4035(4) 0.0566(16) Uani 1 1 d . . .
C10 C 0.4051(9) 1.3960(7) 0.2961(4) 0.0658(19) Uani 1 1 d . . .
C19 C 0.8834(8) 1.1256(6) 0.3229(4) 0.0598(17) Uani 1 1 d . . .
C8 C 0.3301(9) 1.4026(7) 0.3756(4) 0.0641(18) Uani 1 1 d . . .
C13 C 0.6526(8) 0.9990(7) -0.3603(4) 0.0612(17) Uani 1 1 d . . .
C5 C 0.9684(9) 1.3903(7) -0.1763(4) 0.069(2) Uani 1 1 d . . .
C54 C 0.9464(9) 1.2243(7) 0.2759(4) 0.0680(19) Uani 1 1 d . . .
H54A H 0.9980 1.2758 0.2964 0.082 Uiso 1 1 calc R . .
C14 C 0.6562(8) 1.0534(7) -0.2911(4) 0.0610(18) Uani 1 1 d . . .
C2 C 1.0532(8) 1.3107(7) -0.3149(4) 0.0609(18) Uani 1 1 d . . .
C1 C 1.0986(8) 1.2676(7) -0.3898(4) 0.0595(17) Uani 1 1 d . . .
C21 C 0.7961(11) 1.4280(9) -0.0678(4) 0.089(3) Uani 1 1 d . . .
H21A H 0.7285 1.4425 -0.1053 0.107 Uiso 1 1 calc R . .
H21B H 0.7817 1.4918 -0.0379 0.107 Uiso 1 1 calc R . .
C11 C 0.3686(10) 1.3143(7) 0.2552(4) 0.076(2) Uani 1 1 d . . .
H11A H 0.2988 1.2585 0.2777 0.091 Uiso 1 1 calc R . .
C26 C 0.6643(10) 1.1608(8) -0.1633(4) 0.073(2) Uani 1 1 d . . .
O14 O 0.6003(11) 1.4124(7) 0.0731(4) 0.153(4) Uani 1 1 d . . .
C7 C 1.1474(10) 1.2962(9) -0.2614(5) 0.081(2) Uani 1 1 d . . .
H7A H 1.2393 1.2595 -0.2715 0.098 Uiso 1 1 calc R . .
C17 C 0.7680(10) 1.0294(8) -0.2481(5) 0.080(2) Uani 1 1 d . . .
H17A H 0.8436 0.9766 -0.2621 0.096 Uiso 1 1 calc R . .
C12 C 0.4347(12) 1.3141(8) 0.1806(5) 0.093(3) Uani 1 1 d . . .
H12A H 0.4115 1.2570 0.1535 0.111 Uiso 1 1 calc R . .
C22 C 0.7577(12) 1.3090(8) -0.0136(4) 0.085(3) Uani 1 1 d . . .
C25 C 0.7678(12) 1.2056(8) -0.0574(5) 0.088(3) Uani 1 1 d . . .
H25A H 0.8637 1.2018 -0.0882 0.106 Uiso 1 1 calc R . .
H25B H 0.7537 1.1318 -0.0221 0.106 Uiso 1 1 calc R . .
C16 C 0.5493(10) 1.1848(9) -0.2055(5) 0.090(3) Uani 1 1 d . . .
H16A H 0.4729 1.2368 -0.1913 0.109 Uiso 1 1 calc R . .
C15 C 0.5476(10) 1.1311(8) -0.2693(5) 0.083(3) Uani 1 1 d . . .
H15A H 0.4702 1.1487 -0.2977 0.099 Uiso 1 1 calc R . .
C4 C 0.8781(10) 1.4050(9) -0.2291(4) 0.090(3) Uani 1 1 d . . .
H4A H 0.7872 1.4437 -0.2198 0.108 Uiso 1 1 calc R . .
C3 C 0.9194(10) 1.3627(9) -0.2983(4) 0.085(3) Uani 1 1 d . . .
H3A H 0.8534 1.3705 -0.3336 0.102 Uiso 1 1 calc R . .
C6 C 1.1061(10) 1.3362(9) -0.1918(5) 0.084(3) Uani 1 1 d . . .
H6A H 1.1707 1.3267 -0.1557 0.101 Uiso 1 1 calc R . .
C18 C 0.7724(11) 1.0821(9) -0.1832(5) 0.090(3) Uani 1 1 d . . .
H18A H 0.8488 1.0631 -0.1542 0.108 Uiso 1 1 calc R . .
C9 C 0.5090(11) 1.4788(9) 0.2617(5) 0.098(3) Uani 1 1 d . . .
H9A H 0.5353 1.5341 0.2892 0.117 Uiso 1 1 calc R . .
O13 O 0.8299(16) 1.1840(7) 0.0953(4) 0.193(6) Uani 1 1 d . . .
C23 C 0.8696(17) 1.2907(10) 0.0430(5) 0.132(5) Uani 1 1 d . . .
H23A H 0.9686 1.2826 0.0162 0.158 Uiso 1 1 calc R . .
H23B H 0.8653 1.3572 0.0702 0.158 Uiso 1 1 calc R . .
C24 C 0.6019(14) 1.3198(10) 0.0280(6) 0.124(5) Uani 1 1 d . . .
H24A H 0.5325 1.3385 -0.0084 0.149 Uiso 1 1 d R . .
H24B H 0.5750 1.2458 0.0609 0.149 Uiso 1 1 d R . .
N1 N 0.7623(9) 0.3789(7) 0.4983(4) 0.086(2) Uani 1 1 d . . .
H1A H 0.8467 0.3420 0.5104 0.104 Uiso 1 1 d R . .
H1B H 0.7400 0.4345 0.5284 0.104 Uiso 1 1 d R . .
C51 C 0.9327(12) 1.2465(8) 0.1984(4) 0.087(3) Uani 1 1 d . . .
H51A H 0.9783 1.3107 0.1665 0.104 Uiso 1 1 calc R . .
C50 C 0.5345(12) 1.3982(9) 0.1469(5) 0.101(3) Uani 1 1 d . . .
C49 C 0.8081(11) 1.0506(8) 0.2907(5) 0.093(3) Uani 1 1 d . . .
H49A H 0.7670 0.9835 0.3213 0.112 Uiso 1 1 calc R . .
C48 C 0.7922(14) 1.0729(9) 0.2139(5) 0.115(4) Uani 1 1 d . . .
H48A H 0.7424 1.0211 0.1928 0.138 Uiso 1 1 calc R . .
C47 C 0.8516(16) 1.1730(9) 0.1697(5) 0.117(4) Uani 1 1 d . . .
C46 C 0.5731(13) 1.4798(10) 0.1877(6) 0.120(4) Uani 1 1 d . . .
H46A H 0.6426 1.5357 0.1650 0.144 Uiso 1 1 calc R . .
C45 C 0.6488(14) 0.2956(12) 0.5167(10) 0.177(7) Uani 1 1 d . . .
H45A H 0.6417 0.2632 0.5701 0.265 Uiso 1 1 d R . .
H45B H 0.6720 0.2334 0.4868 0.265 Uiso 1 1 d R . .
H45C H 0.5566 0.3335 0.5063 0.265 Uiso 1 1 d R . .
C44 C 0.791(2) 0.4387(12) 0.4194(7) 0.205(10) Uani 1 1 d . . .
H44A H 0.8691 0.4932 0.4146 0.307 Uiso 1 1 d R . .
H44B H 0.7039 0.4809 0.4055 0.307 Uiso 1 1 d R . .
H44C H 0.8205 0.3815 0.3862 0.307 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La1 0.0379(2) 0.0398(2) 0.02289(18) -0.00999(12) -0.00336(11) -0.00145(12)
O2 0.069(3) 0.073(3) 0.057(3) -0.019(2) -0.018(2) -0.003(3)
O3 0.073(3) 0.072(3) 0.054(3) -0.025(2) -0.007(2) 0.002(3)
O4 0.067(3) 0.094(4) 0.056(3) -0.033(3) -0.008(2) 0.006(3)
O5 0.095(4) 0.079(4) 0.059(3) 0.003(3) -0.023(3) -0.011(3)
O6 0.093(4) 0.127(5) 0.088(4) -0.058(4) -0.041(4) 0.036(4)
O7 0.093(4) 0.122(5) 0.044(3) -0.028(3) 0.009(3) -0.011(4)
O8 0.085(4) 0.066(3) 0.066(3) -0.008(3) 0.014(3) -0.004(3)
O16 0.064(3) 0.101(4) 0.078(4) -0.041(3) -0.019(3) 0.005(3)
O10 0.073(3) 0.116(5) 0.050(3) -0.031(3) -0.011(3) 0.010(3)
O12 0.110(5) 0.124(5) 0.076(4) -0.059(4) -0.022(4) 0.013(4)
O11 0.140(6) 0.119(5) 0.075(4) -0.057(4) 0.017(4) -0.044(5)
C20 0.058(4) 0.064(4) 0.048(4) -0.004(3) -0.009(3) -0.002(3)
C10 0.076(5) 0.072(5) 0.049(4) -0.017(3) 0.003(3) -0.013(4)
C19 0.067(4) 0.067(4) 0.048(4) -0.009(3) -0.014(3) -0.008(3)
C8 0.072(5) 0.065(4) 0.051(4) -0.007(3) 0.005(3) -0.004(4)
C13 0.058(4) 0.070(5) 0.059(4) -0.019(4) -0.013(3) 0.010(4)
C5 0.081(5) 0.083(5) 0.042(4) -0.017(4) 0.001(3) -0.005(4)
C54 0.085(5) 0.066(4) 0.053(4) -0.005(3) -0.012(4) -0.015(4)
C14 0.063(4) 0.069(4) 0.056(4) -0.024(3) -0.014(3) 0.010(3)
C2 0.070(5) 0.071(5) 0.043(4) -0.018(3) -0.006(3) 0.000(4)
C1 0.060(4) 0.077(5) 0.043(3) -0.014(3) -0.010(3) -0.004(4)
C21 0.111(7) 0.107(7) 0.046(4) -0.026(4) 0.010(4) 0.012(6)
C11 0.097(6) 0.073(5) 0.057(4) -0.019(4) 0.009(4) -0.019(4)
C26 0.086(6) 0.086(5) 0.053(4) -0.036(4) -0.005(4) 0.003(4)
O14 0.231(10) 0.123(6) 0.094(5) -0.059(5) 0.085(6) -0.078(6)
C7 0.076(5) 0.118(7) 0.058(5) -0.035(5) -0.014(4) 0.008(5)
C17 0.088(6) 0.090(6) 0.069(5) -0.039(5) -0.018(4) 0.022(5)
C12 0.134(8) 0.083(6) 0.060(5) -0.028(4) 0.020(5) -0.032(6)
C22 0.135(8) 0.082(6) 0.042(4) -0.022(4) -0.002(4) -0.019(5)
C25 0.122(8) 0.093(6) 0.057(5) -0.023(4) -0.025(5) -0.009(6)
C16 0.075(6) 0.121(8) 0.090(6) -0.062(6) -0.017(5) 0.020(5)
C15 0.076(5) 0.110(7) 0.072(5) -0.045(5) -0.019(4) 0.024(5)
C4 0.086(6) 0.135(8) 0.047(4) -0.021(5) -0.009(4) 0.035(6)
C3 0.079(6) 0.127(8) 0.053(4) -0.031(5) -0.017(4) 0.031(5)
C6 0.080(6) 0.122(7) 0.058(5) -0.039(5) -0.013(4) 0.001(5)
C18 0.099(7) 0.112(7) 0.073(5) -0.051(5) -0.035(5) 0.031(6)
C9 0.116(8) 0.105(7) 0.077(6) -0.047(5) 0.022(5) -0.040(6)
O13 0.419(18) 0.113(6) 0.066(4) 0.018(4) -0.098(7) -0.112(8)
C23 0.253(16) 0.099(7) 0.050(5) 0.000(5) -0.049(7) -0.032(9)
C24 0.163(11) 0.129(9) 0.083(7) -0.063(7) 0.047(7) -0.056(8)
N1 0.092(5) 0.084(5) 0.086(5) -0.029(4) -0.007(4) -0.006(4)
C51 0.141(8) 0.075(5) 0.046(4) -0.004(4) -0.016(5) -0.029(5)
C50 0.138(8) 0.093(6) 0.066(5) -0.038(5) 0.050(5) -0.040(6)
C49 0.132(8) 0.087(6) 0.067(5) 0.000(4) -0.040(5) -0.041(6)
C48 0.193(12) 0.095(7) 0.069(6) 0.008(5) -0.062(7) -0.054(7)
C47 0.213(13) 0.099(7) 0.049(5) 0.003(5) -0.043(6) -0.058(8)
C46 0.146(10) 0.119(8) 0.095(7) -0.058(6) 0.052(7) -0.065(7)
C45 0.110(10) 0.133(11) 0.28(2) -0.085(12) 0.060(11) -0.054(9)
C44 0.35(3) 0.122(11) 0.094(9) 0.026(8) 0.046(12) 0.072(14)

_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
La1 O8 2.158(5) . ?
La1 O5 2.170(5) 2_676 ?
La1 O2 2.206(5) 1_455 ?
La1 O16 2.273(5) 2_676 ?
La1 O3 2.285(5) 2_675 ?
La1 O4 2.368(5) 1_456 ?
La1 O10 2.369(5) 1_456 ?
La1 C1 2.723(7) 1_456 ?
O2 C20 1.283(8) . ?
O2 La1 2.206(5) 1_655 ?
O3 C13 1.249(8) . ?
O3 La1 2.285(5) 2_675 ?
O4 C1 1.257(9) . ?
O4 La1 2.368(5) 1_654 ?
O5 C20 1.260(8) . ?
O5 La1 2.170(5) 2_676 ?
O6 C13 1.246(9) . ?
O7 C5 1.384(8) . ?
O7 C21 1.413(10) . ?
O8 C8 1.271(9) . ?
O16 La1 2.273(5) 2_676 ?
O10 C1 1.248(8) . ?
O10 La1 2.369(5) 1_654 ?
O12 C26 1.365(8) . ?
O12 C25 1.419(10) . ?
O11 C8 1.238(9) . ?
C20 C19 1.474(9) . ?
C10 C11 1.370(10) . ?
C10 C9 1.385(11) . ?
C10 C8 1.498(9) . ?
C19 C49 1.381(10) . ?
C19 C54 1.391(10) . ?
C13 C14 1.485(9) . ?
C5 C4 1.332(11) . ?
C5 C6 1.389(11) . ?
C54 C51 1.392(10) . ?
C14 C15 1.359(10) . ?
C14 C17 1.365(11) . ?
C2 C3 1.351(10) . ?
C2 C7 1.369(10) . ?
C2 C1 1.502(9) . ?
C1 La1 2.723(7) 1_654 ?
C21 C22 1.561(12) . ?
C11 C12 1.382(10) . ?
C26 C18 1.354(11) . ?
C26 C16 1.379(12) . ?
O14 C50 1.356(9) . ?
O14 C24 1.438(10) . ?
C7 C6 1.394(10) . ?
C17 C18 1.406(10) . ?
C12 C50 1.369(12) . ?
C22 C24 1.520(14) . ?
C22 C25 1.523(11) . ?
C22 C23 1.531(15) . ?
C16 C15 1.390(11) . ?
C4 C3 1.401(10) . ?
C9 C46 1.366(12) . ?
O13 C47 1.360(10) . ?
O13 C23 1.439(12) . ?
N1 C45 1.418(13) . ?
N1 C44 1.456(13) . ?
C51 C47 1.366(12) . ?
C50 C46 1.374(13) . ?
C49 C48 1.383(11) . ?
C48 C47 1.371(13) . ?

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
O8 La1 O5 175.4(2) . 2_676 ?
O8 La1 O2 87.8(2) . 1_455 ?
O5 La1 O2 96.1(2) 2_676 1_455 ?
O8 La1 O16 87.6(2) . 2_676 ?
O5 La1 O16 87.8(2) 2_676 2_676 ?
O2 La1 O16 155.73(19) 1_455 2_676 ?
O8 La1 O3 88.2(2) . 2_675 ?
O5 La1 O3 90.1(2) 2_676 2_675 ?
O2 La1 O3 78.70(19) 1_455 2_675 ?
O16 La1 O3 77.35(18) 2_676 2_675 ?
O8 La1 O4 96.7(2) . 1_456 ?
O5 La1 O4 82.6(2) 2_676 1_456 ?
O2 La1 O4 131.47(18) 1_455 1_456 ?
O16 La1 O4 72.76(18) 2_676 1_456 ?
O3 La1 O4 149.4(2) 2_675 1_456 ?
O8 La1 O10 91.9(2) . 1_456 ?
O5 La1 O10 91.4(2) 2_676 1_456 ?
O2 La1 O10 77.02(19) 1_455 1_456 ?
O16 La1 O10 126.95(19) 2_676 1_456 ?
O3 La1 O10 155.7(2) 2_675 1_456 ?
O4 La1 O10 54.62(18) 1_456 1_456 ?
O8 La1 C1 96.5(2) . 1_456 ?
O5 La1 C1 85.0(2) 2_676 1_456 ?
O2 La1 C1 104.0(2) 1_455 1_456 ?
O16 La1 C1 100.2(2) 2_676 1_456 ?
O3 La1 C1 174.58(19) 2_675 1_456 ?
O4 La1 C1 27.47(19) 1_456 1_456 ?
O10 La1 C1 27.24(19) 1_456 1_456 ?
C20 O2 La1 131.6(5) . 1_655 ?
C13 O3 La1 137.2(5) . 2_675 ?
C1 O4 La1 92.2(4) . 1_654 ?
C20 O5 La1 168.9(5) . 2_676 ?
C5 O7 C21 118.2(7) . . ?
C8 O8 La1 146.5(6) . . ?
C1 O10 La1 92.4(4) . 1_654 ?
C26 O12 C25 118.1(7) . . ?
O5 C20 O2 122.5(6) . . ?
O5 C20 C19 118.4(6) . . ?
O2 C20 C19 119.0(6) . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 C8 121.8(7) . . ?
C9 C10 C8 119.1(7) . . ?
C49 C19 C54 118.4(7) . . ?
C49 C19 C20 120.9(7) . . ?
C54 C19 C20 120.5(6) . . ?
O11 C8 O8 123.7(7) . . ?
O11 C8 C10 118.4(7) . . ?
O8 C8 C10 117.9(7) . . ?
O6 C13 O3 123.1(7) . . ?
O6 C13 C14 117.4(6) . . ?
O3 C13 C14 119.4(6) . . ?
C4 C5 O7 126.0(8) . . ?
C4 C5 C6 119.4(7) . . ?
O7 C5 C6 114.5(7) . . ?
C19 C54 C51 120.3(7) . . ?
C15 C14 C17 117.6(7) . . ?
C15 C14 C13 120.4(7) . . ?
C17 C14 C13 121.9(6) . . ?
C3 C2 C7 118.7(7) . . ?
C3 C2 C1 121.2(7) . . ?
C7 C2 C1 120.0(7) . . ?
O10 C1 O4 120.4(6) . . ?
O10 C1 C2 120.1(7) . . ?
O4 C1 C2 119.6(6) . . ?
O10 C1 La1 60.4(4) . 1_654 ?
O4 C1 La1 60.3(4) . 1_654 ?
C2 C1 La1 174.3(5) . 1_654 ?
O7 C21 C22 113.4(8) . . ?
C10 C11 C12 120.5(8) . . ?
C18 C26 O12 127.0(8) . . ?
C18 C26 C16 119.5(7) . . ?
O12 C26 C16 113.5(7) . . ?
C50 O14 C24 121.1(8) . . ?
C2 C7 C6 120.3(8) . . ?
C14 C17 C18 121.9(8) . . ?
C50 C12 C11 119.6(8) . . ?
C24 C22 C25 109.0(8) . . ?
C24 C22 C23 110.9(9) . . ?
C25 C22 C23 110.1(9) . . ?
C24 C22 C21 108.8(8) . . ?
C25 C22 C21 111.9(7) . . ?
C23 C22 C21 106.1(8) . . ?
O12 C25 C22 107.2(8) . . ?
C26 C16 C15 119.9(8) . . ?
C14 C15 C16 121.7(8) . . ?
C5 C4 C3 120.4(8) . . ?
C2 C3 C4 121.3(7) . . ?
C5 C6 C7 119.9(8) . . ?
C26 C18 C17 119.3(8) . . ?
C46 C9 C10 120.6(8) . . ?
C47 O13 C23 120.0(8) . . ?
O13 C23 C22 106.2(10) . . ?
O14 C24 C22 107.2(8) . . ?
C45 N1 C44 117.5(13) . . ?
C47 C51 C54 119.3(8) . . ?
O14 C50 C12 125.6(8) . . ?
O14 C50 C46 114.1(8) . . ?
C12 C50 C46 120.3(8) . . ?
C19 C49 C48 121.6(8) . . ?
C47 C48 C49 118.5(8) . . ?
O13 C47 C51 125.4(9) . . ?
O13 C47 C48 112.8(8) . . ?
C51 C47 C48 121.7(8) . . ?
C9 C46 C50 119.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.186


data_1
_database_code_depnum_ccdc_archive 'CCDC 872884'
#TrackingRef 'YL.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 N O13 Y'
_chemical_formula_weight         763.53

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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.3193(11)
_cell_length_b                   11.8459(14)
_cell_length_c                   17.601(2)
_cell_angle_alpha                82.597(2)
_cell_angle_beta                 82.102(2)
_cell_angle_gamma                87.194(2)
_cell_volume                     1907.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10693
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         26.13
_reflns_number_total             7485
_reflns_number_gt                4866
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         7485
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2436
_refine_ls_wR_factor_gt          0.2108
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.32590(6) 0.83531(5) 0.51280(3) 0.0365(2) Uani 1 1 d . . .
N1 N 0.2683(7) 0.3722(6) 0.4977(4) 0.0672(17) Uani 1 1 d . . .
H80A H 0.3569 0.3352 0.5112 0.081 Uiso 1 1 d R . .
H80B H 0.2468 0.4341 0.5280 0.081 Uiso 1 1 d R . .
C1 C 0.7377(9) 0.6639(6) 0.0127(4) 0.059(2) Uani 1 1 d . . .
C2 C 0.6947(8) 0.5495(6) 0.0616(4) 0.0599(19) Uani 1 1 d . . .
H2A H 0.7082 0.4893 0.0286 0.072 Uiso 1 1 calc R . .
H2B H 0.7587 0.5321 0.1010 0.072 Uiso 1 1 calc R . .
C3 C 0.7236(9) 0.7632(7) 0.0632(4) 0.061(2) Uani 1 1 d . . .
H3A H 0.7435 0.8350 0.0310 0.074 Uiso 1 1 calc R . .
H3B H 0.6264 0.7680 0.0907 0.074 Uiso 1 1 calc R . .
C4 C 0.6427(13) 0.6872(8) -0.0509(4) 0.096(3) Uani 1 1 d . . .
H4A H 0.6504 0.6242 -0.0816 0.115 Uiso 1 1 calc R . .
H4B H 0.5421 0.6973 -0.0291 0.115 Uiso 1 1 calc R . .
C5 C 0.8963(12) 0.6542(8) -0.0239(5) 0.102(4) Uani 1 1 d . . .
H5A H 0.9271 0.7265 -0.0523 0.122 Uiso 1 1 calc R . .
H5B H 0.9587 0.6327 0.0158 0.122 Uiso 1 1 calc R . .
C6 C 0.5163(8) 0.5884(6) 0.1698(3) 0.0524(17) Uani 1 1 d . . .
C7 C 0.6057(9) 0.5684(7) 0.2267(4) 0.062(2) Uani 1 1 d . . .
H7A H 0.6912 0.5252 0.2189 0.074 Uiso 1 1 calc R . .
C8 C 0.5662(8) 0.6137(7) 0.2959(4) 0.0574(19) Uani 1 1 d . . .
H8A H 0.6284 0.6030 0.3335 0.069 Uiso 1 1 calc R . .
C9 C 0.4366(7) 0.6743(6) 0.3103(3) 0.0454(16) Uani 1 1 d . . .
C10 C 0.3475(8) 0.6903(8) 0.2532(4) 0.068(2) Uani 1 1 d . . .
H10A H 0.2596 0.7302 0.2620 0.082 Uiso 1 1 calc R . .
C11 C 0.3854(8) 0.6487(9) 0.1837(4) 0.075(3) Uani 1 1 d . . .
H11A H 0.3237 0.6608 0.1459 0.090 Uiso 1 1 calc R . .
C12 C 0.3952(7) 0.7238(6) 0.3840(3) 0.0436(15) Uani 1 1 d . . .
C13 C 0.8208(8) 0.8089(6) 0.1733(4) 0.0536(17) Uani 1 1 d . . .
C14 C 0.9423(8) 0.7985(7) 0.2115(4) 0.064(2) Uani 1 1 d . . .
H14A H 1.0188 0.7492 0.1966 0.077 Uiso 1 1 calc R . .
C15 C 0.9497(8) 0.8608(7) 0.2710(4) 0.062(2) Uani 1 1 d . . .
H15A H 1.0326 0.8545 0.2954 0.074 Uiso 1 1 calc R . .
C16 C 0.8369(7) 0.9325(6) 0.2955(3) 0.0454(15) Uani 1 1 d . . .
C17 C 0.7148(8) 0.9420(7) 0.2567(4) 0.061(2) Uani 1 1 d . . .
H17A H 0.6382 0.9913 0.2714 0.073 Uiso 1 1 calc R . .
C18 C 0.7067(9) 0.8783(7) 0.1963(4) 0.067(2) Uani 1 1 d . . .
H18A H 0.6238 0.8831 0.1719 0.080 Uiso 1 1 calc R . .
C36 C 0.8462(7) 0.9974(6) 0.3614(4) 0.0466(16) Uani 1 1 d . . .
C38 C 1.1788(8) 0.6097(6) -0.3820(4) 0.0507(17) Uani 1 1 d . . .
C39 C 1.1011(7) 0.6057(6) -0.3012(4) 0.0491(16) Uani 1 1 d . . .
C40 C 1.0125(9) 0.5181(7) -0.2702(4) 0.072(2) Uani 1 1 d . . .
H40A H 0.9933 0.4639 -0.3009 0.087 Uiso 1 1 calc R . .
C41 C 0.9522(10) 0.5096(8) -0.1951(5) 0.089(3) Uani 1 1 d . . .
H41A H 0.8973 0.4468 -0.1744 0.107 Uiso 1 1 calc R . .
C42 C 0.9695(10) 0.5883(7) -0.1502(4) 0.073(2) Uani 1 1 d . . .
C43 C 1.0577(10) 0.6790(7) -0.1796(5) 0.079(3) Uani 1 1 d . . .
H43A H 1.0720 0.7344 -0.1487 0.095 Uiso 1 1 calc R . .
C44 C 1.1245(8) 0.6864(6) -0.2553(4) 0.0607(19) Uani 1 1 d . . .
H44A H 1.1853 0.7462 -0.2751 0.073 Uiso 1 1 calc R . .
C48 C 0.5940(6) 0.9048(6) -0.4048(3) 0.0414(14) Uani 1 1 d . . .
C49 C 0.6171(7) 0.8709(5) -0.3230(3) 0.0421(14) Uani 1 1 d . . .
C50 C 0.5475(7) 0.7809(6) -0.2802(4) 0.0507(16) Uani 1 1 d . . .
H50A H 0.4860 0.7394 -0.3026 0.061 Uiso 1 1 calc R . .
C51 C 0.5676(9) 0.7506(7) -0.2035(4) 0.066(2) Uani 1 1 d . . .
H51A H 0.5181 0.6900 -0.1742 0.079 Uiso 1 1 calc R . .
C52 C 0.6605(12) 0.8104(8) -0.1711(4) 0.088(3) Uani 1 1 d . . .
C53 C 0.7241(13) 0.9042(8) -0.2126(5) 0.102(4) Uani 1 1 d . . .
H53A H 0.7808 0.9481 -0.1890 0.123 Uiso 1 1 calc R . .
C54 C 0.7063(9) 0.9349(7) -0.2883(4) 0.068(2) Uani 1 1 d . . .
H54A H 0.7529 0.9976 -0.3165 0.081 Uiso 1 1 calc R . .
C68 C 0.1558(12) 0.2944(10) 0.5186(9) 0.160(6) Uani 1 1 d . . .
H68A H 0.1500 0.2675 0.5727 0.239 Uiso 1 1 calc R . .
H68B H 0.1752 0.2311 0.4893 0.239 Uiso 1 1 calc R . .
H68C H 0.0655 0.3315 0.5080 0.239 Uiso 1 1 calc R . .
C76 C 0.288(2) 0.4174(11) 0.4188(6) 0.217(10) Uani 1 1 d . . .
H76A H 0.3653 0.4702 0.4096 0.325 Uiso 1 1 calc R . .
H76B H 0.2002 0.4561 0.4056 0.325 Uiso 1 1 calc R . .
H76C H 0.3121 0.3567 0.3876 0.325 Uiso 1 1 calc R . .
O1 O 0.5474(5) 0.5511(4) 0.0983(2) 0.0596(13) Uani 1 1 d . . .
O1W O 0.0802(5) 0.8645(4) 0.5112(3) 0.0591(13) Uani 1 1 d . . .
H1WA H 0.0449 0.8993 0.5492 0.089 Uiso 1 1 d R . .
H1WB H 0.0653 0.9046 0.4692 0.089 Uiso 1 1 d R . .
O2 O 0.8260(5) 0.7398(5) 0.1160(3) 0.0656(14) Uani 1 1 d . . .
O3 O 0.6921(11) 0.7876(6) -0.0968(3) 0.135(4) Uani 1 1 d . . .
O4 O 0.9040(10) 0.5673(6) -0.0756(3) 0.130(3) Uani 1 1 d . . .
O5 O 0.2714(5) 0.7690(4) 0.3975(3) 0.0564(13) Uani 1 1 d . . .
O6 O 0.4841(5) 0.7206(4) 0.4323(2) 0.0537(12) Uani 1 1 d . . .
O7 O 0.7395(5) 1.0609(4) 0.3840(2) 0.0482(11) Uani 1 1 d . . .
O8 O 0.9611(5) 0.9869(5) 0.3903(3) 0.0691(15) Uani 1 1 d . . .
O9 O 0.6361(5) 1.0020(4) -0.4363(3) 0.0590(13) Uani 1 1 d . . .
O10 O 0.5369(4) 0.8370(4) -0.4390(2) 0.0450(10) Uani 1 1 d . . .
O11 O 1.2690(5) 0.6819(4) -0.4063(3) 0.0594(13) Uani 1 1 d . . .
O12 O 1.1476(8) 0.5349(6) -0.4198(3) 0.099(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y1 0.0401(4) 0.0453(4) 0.0256(3) -0.0089(2) -0.0039(2) -0.0052(2)
N1 0.064(4) 0.069(4) 0.070(4) -0.008(3) -0.011(3) -0.002(3)
C1 0.086(5) 0.068(5) 0.027(3) -0.018(3) 0.000(3) -0.018(4)
C2 0.078(5) 0.070(5) 0.031(3) -0.016(3) 0.008(3) -0.012(4)
C3 0.086(5) 0.062(5) 0.039(4) -0.010(3) -0.012(4) -0.018(4)
C4 0.183(10) 0.076(6) 0.037(4) 0.002(4) -0.034(5) -0.051(6)
C5 0.143(9) 0.100(7) 0.059(5) -0.047(5) 0.046(6) -0.052(7)
C6 0.068(5) 0.066(5) 0.025(3) -0.012(3) -0.001(3) -0.015(4)
C7 0.075(5) 0.078(5) 0.032(4) -0.017(3) -0.003(3) 0.020(4)
C8 0.070(5) 0.074(5) 0.031(3) -0.015(3) -0.013(3) 0.012(4)
C9 0.050(4) 0.057(4) 0.031(3) -0.015(3) 0.001(3) -0.008(3)
C10 0.051(4) 0.115(7) 0.044(4) -0.032(4) -0.009(3) -0.001(4)
C11 0.053(5) 0.138(8) 0.042(4) -0.039(5) -0.009(3) -0.006(5)
C12 0.045(4) 0.058(4) 0.029(3) -0.007(3) -0.003(3) -0.014(3)
C13 0.068(5) 0.062(5) 0.033(3) -0.021(3) -0.002(3) -0.003(4)
C14 0.061(5) 0.086(6) 0.052(4) -0.041(4) -0.009(3) 0.017(4)
C15 0.059(4) 0.082(5) 0.053(4) -0.032(4) -0.021(3) 0.015(4)
C16 0.053(4) 0.054(4) 0.033(3) -0.018(3) -0.010(3) 0.005(3)
C17 0.053(4) 0.081(5) 0.057(4) -0.035(4) -0.015(3) 0.011(4)
C18 0.071(5) 0.086(6) 0.056(5) -0.040(4) -0.025(4) 0.008(4)
C36 0.046(4) 0.060(4) 0.037(3) -0.013(3) -0.010(3) 0.000(3)
C38 0.067(5) 0.052(4) 0.032(3) -0.008(3) 0.000(3) -0.001(4)
C39 0.056(4) 0.053(4) 0.037(4) -0.008(3) -0.002(3) -0.005(3)
C40 0.092(6) 0.073(5) 0.051(4) -0.024(4) 0.022(4) -0.035(5)
C41 0.121(8) 0.080(6) 0.065(5) -0.033(5) 0.036(5) -0.058(6)
C42 0.102(6) 0.063(5) 0.049(4) -0.022(4) 0.032(4) -0.026(5)
C43 0.115(7) 0.064(5) 0.058(5) -0.030(4) 0.018(5) -0.024(5)
C44 0.079(5) 0.054(4) 0.046(4) -0.010(3) 0.008(4) -0.012(4)
C48 0.039(3) 0.052(4) 0.034(3) -0.004(3) -0.008(3) 0.005(3)
C49 0.051(4) 0.048(4) 0.028(3) -0.001(3) -0.011(3) -0.003(3)
C50 0.061(4) 0.056(4) 0.037(3) -0.009(3) -0.004(3) -0.015(3)
C51 0.094(6) 0.073(5) 0.030(3) 0.001(3) -0.006(4) -0.027(4)
C52 0.157(9) 0.078(6) 0.035(4) 0.004(4) -0.033(5) -0.052(6)
C53 0.192(11) 0.081(6) 0.049(5) 0.012(4) -0.064(6) -0.069(7)
C54 0.096(6) 0.061(5) 0.053(4) 0.003(4) -0.032(4) -0.027(4)
C68 0.087(8) 0.102(9) 0.289(19) -0.074(11) 0.034(10) -0.035(7)
C76 0.43(3) 0.120(11) 0.060(7) 0.014(7) 0.051(11) 0.113(14)
O1 0.072(3) 0.078(3) 0.031(2) -0.023(2) 0.005(2) -0.019(3)
O1W 0.046(3) 0.080(4) 0.059(3) -0.032(3) -0.011(2) -0.001(2)
O2 0.074(3) 0.087(4) 0.045(3) -0.040(3) -0.011(2) 0.004(3)
O3 0.277(10) 0.095(5) 0.047(3) 0.018(3) -0.068(5) -0.093(6)
O4 0.216(8) 0.103(5) 0.062(4) -0.049(4) 0.074(5) -0.075(5)
O5 0.048(3) 0.083(4) 0.044(3) -0.029(2) -0.008(2) 0.002(2)
O6 0.051(3) 0.082(3) 0.032(2) -0.019(2) -0.008(2) 0.002(2)
O7 0.048(3) 0.060(3) 0.042(3) -0.024(2) -0.011(2) 0.002(2)
O8 0.056(3) 0.098(4) 0.066(3) -0.046(3) -0.027(3) 0.023(3)
O9 0.076(3) 0.060(3) 0.043(3) 0.006(2) -0.020(2) -0.015(3)
O10 0.051(3) 0.052(3) 0.037(2) -0.011(2) -0.0189(19) -0.003(2)
O11 0.069(3) 0.058(3) 0.045(3) -0.001(2) 0.012(2) -0.011(3)
O12 0.142(6) 0.102(5) 0.055(4) -0.034(3) 0.017(4) -0.046(4)

_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 O11 2.198(5) 1_456 ?
Y1 O9 2.218(5) 2_675 ?
Y1 O10 2.248(4) 1_556 ?
Y1 O1W 2.303(4) . ?
Y1 O7 2.319(4) 2_676 ?
Y1 O5 2.393(4) . ?
Y1 O6 2.399(5) . ?
Y1 C12 2.754(6) . ?
N1 C76 1.413(12) . ?
N1 C68 1.409(11) . ?
N1 H80A 0.9600 . ?
N1 H80B 0.9599 . ?
C1 C4 1.511(12) . ?
C1 C5 1.534(12) . ?
C1 C2 1.547(10) . ?
C1 C3 1.553(9) . ?
C2 O1 1.435(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O2 1.415(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.408(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O4 1.452(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O1 1.376(7) . ?
C6 C7 1.379(9) . ?
C6 C11 1.391(11) . ?
C7 C8 1.390(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.385(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.378(9) . ?
C9 C12 1.488(8) . ?
C10 C11 1.373(10) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 O5 1.253(8) . ?
C12 O6 1.262(7) . ?
C13 C18 1.361(10) . ?
C13 O2 1.374(7) . ?
C13 C14 1.387(10) . ?
C14 C15 1.367(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.377(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.398(9) . ?
C16 C36 1.485(8) . ?
C17 C18 1.393(9) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C36 O8 1.242(7) . ?
C36 O7 1.268(8) . ?
C38 O11 1.225(8) . ?
C38 O12 1.242(8) . ?
C38 C39 1.501(9) . ?
C39 C40 1.367(9) . ?
C39 C44 1.371(9) . ?
C40 C41 1.357(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.325(10) . ?
C41 H41A 0.9300 . ?
C42 O4 1.368(8) . ?
C42 C43 1.387(10) . ?
C43 C44 1.385(10) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C48 O10 1.243(7) . ?
C48 O9 1.267(7) . ?
C48 C49 1.486(8) . ?
C49 C50 1.360(8) . ?
C49 C54 1.399(9) . ?
C50 C51 1.388(9) . ?
C50 H50A 0.9300 . ?
C51 C52 1.370(10) . ?
C51 H51A 0.9300 . ?
C52 C53 1.362(11) . ?
C52 O3 1.369(9) . ?
C53 C54 1.366(10) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O7 Y1 2.319(4) 2_676 ?
O9 Y1 2.218(5) 2_675 ?
O10 Y1 2.248(4) 1_554 ?
O11 Y1 2.198(5) 1_654 ?

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
O11 Y1 O9 174.47(18) 1_456 2_675 ?
O11 Y1 O10 89.05(18) 1_456 1_556 ?
O9 Y1 O10 93.89(16) 2_675 1_556 ?
O11 Y1 O1W 85.88(19) 1_456 . ?
O9 Y1 O1W 89.55(18) 2_675 . ?
O10 Y1 O1W 155.91(17) 1_556 . ?
O11 Y1 O7 87.23(17) 1_456 2_676 ?
O9 Y1 O7 88.77(18) 2_675 2_676 ?
O10 Y1 O7 78.46(15) 1_556 2_676 ?
O1W Y1 O7 77.78(16) . 2_676 ?
O11 Y1 O5 98.20(18) 1_456 . ?
O9 Y1 O5 83.43(17) 2_675 . ?
O10 Y1 O5 130.75(16) 1_556 . ?
O1W Y1 O5 73.33(16) . . ?
O7 Y1 O5 150.08(17) 2_676 . ?
O11 Y1 O6 89.49(17) 1_456 . ?
O9 Y1 O6 95.72(18) 2_675 . ?
O10 Y1 O6 77.40(15) 1_556 . ?
O1W Y1 O6 126.01(15) . . ?
O7 Y1 O6 155.68(16) 2_676 . ?
O5 Y1 O6 54.20(15) . . ?
O11 Y1 C12 95.81(18) 1_456 . ?
O9 Y1 C12 88.04(19) 2_675 . ?
O10 Y1 C12 103.97(18) 1_556 . ?
O1W Y1 C12 99.97(18) . . ?
O7 Y1 C12 176.11(18) 2_676 . ?
O5 Y1 C12 27.03(16) . . ?
O6 Y1 C12 27.24(17) . . ?
C76 N1 C68 114.8(12) . . ?
C76 N1 H80A 109.4 . . ?
C68 N1 H80A 108.6 . . ?
C76 N1 H80B 108.3 . . ?
C68 N1 H80B 107.8 . . ?
H80A N1 H80B 107.6 . . ?
C4 C1 C5 108.9(7) . . ?
C4 C1 C2 108.6(6) . . ?
C5 C1 C2 109.1(7) . . ?
C4 C1 C3 110.7(7) . . ?
C5 C1 C3 107.9(6) . . ?
C2 C1 C3 111.5(5) . . ?
O1 C2 C1 112.9(6) . . ?
O1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
O1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O2 C3 C1 106.9(6) . . ?
O2 C3 H3A 110.3 . . ?
C1 C3 H3A 110.3 . . ?
O2 C3 H3B 110.3 . . ?
C1 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
O3 C4 C1 106.6(7) . . ?
O3 C4 H4A 110.4 . . ?
C1 C4 H4A 110.4 . . ?
O3 C4 H4B 110.4 . . ?
C1 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O4 C5 C1 106.7(7) . . ?
O4 C5 H5A 110.4 . . ?
C1 C5 H5A 110.4 . . ?
O4 C5 H5B 110.4 . . ?
C1 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
O1 C6 C7 123.9(7) . . ?
O1 C6 C11 116.3(6) . . ?
C7 C6 C11 119.8(6) . . ?
C6 C7 C8 119.2(7) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C10 C9 C8 118.0(6) . . ?
C10 C9 C12 120.4(6) . . ?
C8 C9 C12 121.5(6) . . ?
C9 C10 C11 121.6(7) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 C6 119.9(7) . . ?
C10 C11 H11A 120.1 . . ?
C6 C11 H11A 120.1 . . ?
O5 C12 O6 120.5(6) . . ?
O5 C12 C9 119.3(6) . . ?
O6 C12 C9 120.2(6) . . ?
O5 C12 Y1 60.2(3) . . ?
O6 C12 Y1 60.5(3) . . ?
C9 C12 Y1 174.5(5) . . ?
C18 C13 O2 125.6(7) . . ?
C18 C13 C14 120.3(6) . . ?
O2 C13 C14 114.0(6) . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 C36 120.4(6) . . ?
C17 C16 C36 121.5(6) . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C13 C18 C17 119.6(7) . . ?
C13 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
O8 C36 O7 123.9(6) . . ?
O8 C36 C16 116.9(6) . . ?
O7 C36 C16 119.2(6) . . ?
O11 C38 O12 124.0(6) . . ?
O11 C38 C39 120.2(6) . . ?
O12 C38 C39 115.8(6) . . ?
C40 C39 C44 118.6(6) . . ?
C40 C39 C38 120.8(6) . . ?
C44 C39 C38 120.5(6) . . ?
C41 C40 C39 120.7(7) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C42 C41 C40 121.9(7) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C41 C42 O4 115.2(7) . . ?
C41 C42 C43 119.2(7) . . ?
O4 C42 C43 125.4(7) . . ?
C42 C43 C44 119.5(7) . . ?
C42 C43 H43A 120.3 . . ?
C44 C43 H43A 120.3 . . ?
C39 C44 C43 120.1(7) . . ?
C39 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
O10 C48 O9 123.5(6) . . ?
O10 C48 C49 119.0(6) . . ?
O9 C48 C49 117.4(5) . . ?
C50 C49 C54 119.4(6) . . ?
C50 C49 C48 120.7(6) . . ?
C54 C49 C48 119.9(6) . . ?
C49 C50 C51 120.5(6) . . ?
C49 C50 H50A 119.8 . . ?
C51 C50 H50A 119.8 . . ?
C52 C51 C50 119.7(7) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C53 C52 O3 114.8(7) . . ?
C53 C52 C51 119.7(7) . . ?
O3 C52 C51 125.3(7) . . ?
C54 C53 C52 121.2(7) . . ?
C54 C53 H53A 119.4 . . ?
C52 C53 H53A 119.4 . . ?
C53 C54 C49 119.3(7) . . ?
C53 C54 H54A 120.4 . . ?
C49 C54 H54A 120.4 . . ?
N1 C68 H68A 109.5 . . ?
N1 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N1 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N1 C76 H76A 109.5 . . ?
N1 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N1 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C6 O1 C2 119.3(5) . . ?
Y1 O1W H1WA 109.2 . . ?
Y1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.5 . . ?
C13 O2 C3 117.3(6) . . ?
C52 O3 C4 119.7(6) . . ?
C42 O4 C5 120.6(6) . . ?
C12 O5 Y1 92.7(4) . . ?
C12 O6 Y1 92.3(4) . . ?
C36 O7 Y1 136.4(4) . 2_676 ?
C48 O9 Y1 165.7(4) . 2_675 ?
C48 O10 Y1 134.7(4) . 1_554 ?
C38 O11 Y1 146.9(5) . 1_654 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.13
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.169