# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_complex

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H101 N2 O5 Yb'
_chemical_formula_sum            'C66 H101 N2 O5 Yb'
_chemical_formula_weight         1175.53

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'
Yb Yb -0.3850 5.5486 '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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   11.4765(5)
_cell_length_b                   14.790
_cell_length_c                   21.9149(15)
_cell_angle_alpha                93.494(8)
_cell_angle_beta                 105.09
_cell_angle_gamma                110.393(7)
_cell_volume                     3318.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    15079
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1242
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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 Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32210
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             14962
_reflns_number_gt                11347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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 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)+(0.0694P)²+5.5886P] 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         14962
_refine_ls_number_parameters     585
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.1001
_refine_ls_wR_factor_ref         0.2169
_refine_ls_wR_factor_gt          0.1974
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.15212(3) 0.23144(3) 0.184219(19) 0.04858(14) Uani 1 1 d . E .
O1 O 0.0204(5) 0.2995(4) 0.1898(3) 0.0558(15) Uani 1 1 d . . .
O2 O 0.2305(6) 0.1618(4) 0.1279(3) 0.0627(16) Uani 1 1 d . E .
O3 O 0.1984(6) 0.1835(4) 0.2703(3) 0.0572(15) Uani 1 1 d . . .
O4 O 0.5463(13) 0.4652(10) 0.4136(7) 0.074(3) Uiso 0.50 1 d P A 1
O4' O 0.3464(13) 0.6180(10) 0.2507(7) 0.074(3) Uiso 0.50 1 d P A 2
O5 O -0.0339(6) 0.0908(5) 0.1327(3) 0.0728(19) Uani 1 1 d D . .
N1 N 0.2046(7) 0.3548(5) 0.1135(4) 0.0540(18) Uani 1 1 d . . .
N2 N 0.3620(6) 0.3660(5) 0.2448(4) 0.0509(17) Uani 1 1 d . . .
C1 C 0.0138(8) 0.3880(6) 0.1846(4) 0.052(2) Uani 1 1 d . E .
C2 C -0.0371(8) 0.4311(7) 0.2255(4) 0.055(2) Uani 1 1 d . . .
C3 C -0.0369(8) 0.5233(7) 0.2166(5) 0.060(2) Uani 1 1 d . . .
H3 H -0.0682 0.5539 0.2439 0.072 Uiso 1 1 calc R . .
C4 C 0.0068(9) 0.5744(7) 0.1695(5) 0.062(2) Uani 1 1 d . C .
C5 C 0.0529(8) 0.5282(6) 0.1305(5) 0.057(2) Uani 1 1 d . C .
H5 H 0.0839 0.5601 0.0988 0.068 Uiso 1 1 calc R . .
C6 C 0.0548(8) 0.4356(6) 0.1367(4) 0.0505(19) Uani 1 1 d . . .
C7 C 0.0917(8) 0.3823(6) 0.0883(4) 0.050(2) Uani 1 1 d . E .
H7A H 0.0161 0.3227 0.0664 0.060 Uiso 1 1 calc R . .
H7B H 0.1097 0.4238 0.0560 0.060 Uiso 1 1 calc R . .
C8 C 0.3247(8) 0.1917(6) 0.0998(4) 0.052(2) Uani 1 1 d . . .
C9 C 0.4170(9) 0.1477(6) 0.1036(4) 0.055(2) Uani 1 1 d . E .
C10 C 0.5141(8) 0.1881(6) 0.0749(4) 0.055(2) Uani 1 1 d . . .
H10 H 0.5781 0.1611 0.0784 0.066 Uiso 1 1 calc R E .
C11 C 0.5225(8) 0.2659(7) 0.0414(4) 0.054(2) Uani 1 1 d . E .
C12 C 0.4275(8) 0.3067(7) 0.0365(4) 0.056(2) Uani 1 1 d . . .
H12 H 0.4293 0.3588 0.0138 0.068 Uiso 1 1 calc R E .
C13 C 0.3301(8) 0.2692(6) 0.0658(4) 0.053(2) Uani 1 1 d . E .
C14 C 0.2217(8) 0.3070(6) 0.0548(4) 0.055(2) Uani 1 1 d . E .
H14A H 0.1397 0.2523 0.0327 0.066 Uiso 1 1 calc R . .
H14B H 0.2359 0.3548 0.0257 0.066 Uiso 1 1 calc R . .
C15 C 0.3246(8) 0.4432(6) 0.1479(4) 0.055(2) Uani 1 1 d . E .
H15A H 0.2992 0.4910 0.1684 0.066 Uiso 1 1 calc R . .
H15B H 0.3665 0.4736 0.1167 0.066 Uiso 1 1 calc R . .
C16 C 0.4217(8) 0.4179(6) 0.1984(4) 0.053(2) Uani 1 1 d . E .
H16A H 0.4555 0.3766 0.1774 0.064 Uiso 1 1 calc R . .
H16B H 0.4953 0.4781 0.2214 0.064 Uiso 1 1 calc R . .
C17 C 0.2940(8) 0.1931(6) 0.3236(4) 0.051(2) Uani 1 1 d . D .
C18 C 0.2744(9) 0.1355(6) 0.3713(5) 0.060(2) Uani 1 1 d . . .
C19 C 0.3802(11) 0.1470(8) 0.4233(6) 0.082(3) Uani 1 1 d . D .
H19 H 0.3661 0.1059 0.4539 0.098 Uiso 1 1 calc R . .
C20 C 0.5077(11) 0.2161(9) 0.4337(6) 0.091(4) Uani 1 1 d D . .
C21 C 0.5220(10) 0.2712(7) 0.3843(6) 0.077(3) Uani 1 1 d . D .
H21 H 0.6059 0.3159 0.3875 0.093 Uiso 1 1 calc R . .
C22 C 0.4202(8) 0.2638(7) 0.3309(5) 0.063(2) Uani 1 1 d . . .
C23 C 0.4542(8) 0.3197(6) 0.2789(5) 0.057(2) Uani 1 1 d . D .
H23A H 0.4618 0.2752 0.2464 0.068 Uiso 1 1 calc R . .
H23B H 0.5405 0.3717 0.2975 0.068 Uiso 1 1 calc R . .
C24 C 0.5464(10) 0.5366(7) 0.3782(5) 0.0676(10) Uiso 0.50 1 d P A 1
C24' C 0.4521(10) 0.6132(7) 0.2978(5) 0.0676(10) Uiso 0.50 1 d P A 2
C25 C 0.6549(9) 0.6259(7) 0.4058(5) 0.0676(10) Uiso 0.50 1 d PD A 1
C25' C 0.5572(10) 0.7043(7) 0.3225(5) 0.0676(10) Uiso 0.50 1 d PD A 2
C26 C 0.6571(10) 0.7041(7) 0.3755(5) 0.0676(10) Uiso 0.50 1 d P A 1
C26' C 0.6571(10) 0.7041(7) 0.3755(5) 0.0676(10) Uiso 0.50 1 d P A 2
C27 C 0.5572(10) 0.7043(7) 0.3225(5) 0.0676(10) Uiso 0.50 1 d PD A 1
C27' C 0.6549(9) 0.6259(7) 0.4058(5) 0.0676(10) Uiso 0.50 1 d PD A 2
C28 C 0.4521(10) 0.6132(7) 0.2978(5) 0.0676(10) Uiso 0.50 1 d P A 1
C28' C 0.5464(10) 0.5366(7) 0.3782(5) 0.0676(10) Uiso 0.50 1 d P A 2
C29 C 0.4483(10) 0.5291(7) 0.3233(5) 0.0676(10) Uiso 0.50 1 d P A 1
C29' C 0.4483(10) 0.5291(7) 0.3233(5) 0.0676(10) Uiso 0.50 1 d P A 2
C30 C 0.3357(8) 0.4308(6) 0.2904(4) 0.051(2) Uani 1 1 d . A .
H30A H 0.3111 0.3943 0.3239 0.062 Uiso 1 1 calc R B 1
H30B H 0.2603 0.4448 0.2669 0.062 Uiso 1 1 calc R B 1
C31 C -0.0918(10) 0.3789(8) 0.2755(5) 0.067(3) Uani 1 1 d . . .
C32 C -0.1447(11) 0.4393(8) 0.3122(5) 0.085(2) Uani 1 1 d . . .
H32A H -0.0750 0.5010 0.3340 0.128 Uiso 1 1 calc R . .
H32B H -0.1783 0.4033 0.3435 0.128 Uiso 1 1 calc R . .
H32C H -0.2141 0.4516 0.2824 0.128 Uiso 1 1 calc R . .
C33 C -0.2053(11) 0.2820(8) 0.2434(6) 0.085(2) Uani 1 1 d . . .
H33A H -0.2754 0.2950 0.2146 0.128 Uiso 1 1 calc R . .
H33B H -0.2364 0.2480 0.2760 0.128 Uiso 1 1 calc R . .
H33C H -0.1759 0.2417 0.2194 0.128 Uiso 1 1 calc R . .
C34 C 0.0146(10) 0.3587(9) 0.3251(5) 0.079(3) Uani 1 1 d . . .
H34A H 0.0412 0.3127 0.3043 0.119 Uiso 1 1 calc R . .
H34B H -0.0194 0.3312 0.3588 0.119 Uiso 1 1 calc R . .
H34C H 0.0891 0.4194 0.3434 0.119 Uiso 1 1 calc R . .
C35 C -0.0041(10) 0.6771(7) 0.1611(5) 0.086(3) Uani 1 1 d D . .
C36 C 0.099(2) 0.7533(17) 0.2183(11) 0.094(3) Uiso 0.50 1 d PD C 1
C36' C 0.036(3) 0.7366(18) 0.2272(9) 0.094(3) Uiso 0.50 1 d PD C 2
C37 C -0.1417(19) 0.667(2) 0.1590(13) 0.094(3) Uiso 0.50 1 d PD C 1
C37' C -0.1512(18) 0.659(2) 0.1318(13) 0.094(3) Uiso 0.50 1 d PD C 2
C38 C 0.027(3) 0.712(2) 0.1005(11) 0.094(3) Uiso 0.50 1 d PD C 1
C38' C 0.066(3) 0.724(2) 0.1139(12) 0.094(3) Uiso 0.50 1 d PD C 2
C39 C 0.4074(10) 0.0565(7) 0.1353(6) 0.070(3) Uani 1 1 d . . .
C40 C 0.5158(11) 0.0212(8) 0.1310(7) 0.094(4) Uani 1 1 d . E .
H40A H 0.5055 0.0007 0.0864 0.142 Uiso 1 1 calc R . .
H40B H 0.5108 -0.0336 0.1538 0.142 Uiso 1 1 calc R . .
H40C H 0.5998 0.0741 0.1501 0.142 Uiso 1 1 calc R . .
C41 C 0.2774(11) -0.0268(7) 0.0993(7) 0.099(4) Uani 1 1 d . E .
H41A H 0.2065 -0.0045 0.0969 0.148 Uiso 1 1 calc R . .
H41B H 0.2658 -0.0821 0.1220 0.148 Uiso 1 1 calc R . .
H41C H 0.2777 -0.0465 0.0564 0.148 Uiso 1 1 calc R . .
C42 C 0.4166(12) 0.0767(8) 0.2065(6) 0.087(4) Uani 1 1 d . E .
H42A H 0.4983 0.1301 0.2289 0.131 Uiso 1 1 calc R . .
H42B H 0.4129 0.0185 0.2253 0.131 Uiso 1 1 calc R . .
H42C H 0.3445 0.0943 0.2101 0.131 Uiso 1 1 calc R . .
C43 C 0.6306(8) 0.3085(7) 0.0103(5) 0.061(2) Uani 1 1 d . . .
C44 C 0.7069(10) 0.4162(8) 0.0372(6) 0.091(4) Uani 1 1 d . E .
H44A H 0.6507 0.4523 0.0251 0.136 Uiso 1 1 calc R . .
H44B H 0.7800 0.4404 0.0202 0.136 Uiso 1 1 calc R . .
H44C H 0.7389 0.4247 0.0836 0.136 Uiso 1 1 calc R . .
C45 C 0.5718(11) 0.2982(11) -0.0621(5) 0.104(4) Uani 1 1 d . E .
H45A H 0.5131 0.3330 -0.0706 0.156 Uiso 1 1 calc R . .
H45B H 0.5239 0.2295 -0.0804 0.156 Uiso 1 1 calc R . .
H45C H 0.6410 0.3255 -0.0813 0.156 Uiso 1 1 calc R . .
C46 C 0.7279(10) 0.2581(10) 0.0221(6) 0.094(4) Uani 1 1 d . E .
H46A H 0.7942 0.2874 0.0016 0.141 Uiso 1 1 calc R . .
H46B H 0.6828 0.1891 0.0043 0.141 Uiso 1 1 calc R . .
H46C H 0.7685 0.2659 0.0678 0.141 Uiso 1 1 calc R . .
C47 C 0.1390(10) 0.0556(7) 0.3637(5) 0.070(3) Uani 1 1 d . . .
C48 C 0.1361(12) 0.0051(9) 0.4229(6) 0.101(4) Uani 1 1 d . . .
H48A H 0.1703 0.0542 0.4611 0.151 Uiso 1 1 calc R . .
H48B H 0.1891 -0.0342 0.4259 0.151 Uiso 1 1 calc R . .
H48C H 0.0470 -0.0367 0.4188 0.151 Uiso 1 1 calc R . .
C49 C 0.1074(12) -0.0228(8) 0.3055(6) 0.100(4) Uani 1 1 d . . .
H49A H 0.0221 -0.0731 0.2992 0.150 Uiso 1 1 calc R . .
H49B H 0.1726 -0.0519 0.3133 0.150 Uiso 1 1 calc R . .
H49C H 0.1077 0.0075 0.2674 0.150 Uiso 1 1 calc R . .
C50 C 0.0336(9) 0.0990(7) 0.3525(5) 0.068(3) Uani 1 1 d . . .
H50A H -0.0517 0.0465 0.3401 0.102 Uiso 1 1 calc R . .
H50B H 0.0402 0.1380 0.3186 0.102 Uiso 1 1 calc R . .
H50C H 0.0454 0.1400 0.3916 0.102 Uiso 1 1 calc R . .
C51 C 0.619(2) 0.2331(18) 0.4975(10) 0.113(3) Uiso 0.50 1 d PD D 1
C51' C 0.627(2) 0.2114(17) 0.4848(11) 0.113(3) Uiso 0.50 1 d PD D 2
C52 C 0.607(3) 0.1335(19) 0.5207(15) 0.113(3) Uiso 0.50 1 d PD D 1
C52' C 0.645(3) 0.1158(17) 0.4614(14) 0.113(3) Uiso 0.50 1 d PD D 2
C53 C 0.634(3) 0.3136(19) 0.5463(13) 0.113(3) Uiso 0.50 1 d PD D 1
C53' C 0.582(3) 0.180(2) 0.5433(12) 0.113(3) Uiso 0.50 1 d PD D 2
C54 C 0.735(3) 0.237(2) 0.4710(15) 0.113(3) Uiso 0.50 1 d PD D 1
C54' C 0.757(3) 0.2921(18) 0.4853(16) 0.113(3) Uiso 0.50 1 d PD D 2
C55 C 0.755(2) 0.626(2) 0.4681(11) 0.106(3) Uiso 0.50 1 d PD A 1
C55' C 0.577(2) 0.7906(15) 0.2868(11) 0.106(3) Uiso 0.50 1 d PD A 2
C56 C 0.879(3) 0.7184(19) 0.4833(17) 0.106(3) Uiso 0.50 1 d PD A 1
C56' C 0.449(2) 0.783(2) 0.2390(13) 0.106(3) Uiso 0.50 1 d PD A 2
C57 C 0.810(3) 0.544(2) 0.4658(18) 0.106(3) Uiso 0.50 1 d PD A 1
C57' C 0.659(3) 0.789(2) 0.2437(13) 0.106(3) Uiso 0.50 1 d PD A 2
C58 C 0.699(3) 0.610(2) 0.5240(16) 0.106(3) Uiso 0.50 1 d PD A 1
C58' C 0.624(3) 0.8885(18) 0.3323(13) 0.106(3) Uiso 0.50 1 d PD A 2
C59 C 0.561(2) 0.8011(13) 0.2973(10) 0.094(3) Uiso 0.50 1 d PD A 1
C59' C 0.768(2) 0.6446(18) 0.4662(10) 0.094(3) Uiso 0.50 1 d PD A 2
C60 C 0.554(3) 0.7775(18) 0.2266(11) 0.094(3) Uiso 0.50 1 d PD A 1
C60' C 0.837(3) 0.574(2) 0.4569(16) 0.094(3) Uiso 0.50 1 d PD A 2
C61 C 0.702(2) 0.8779(17) 0.3299(12) 0.094(3) Uiso 0.50 1 d PD A 1
C61' C 0.720(3) 0.6474(19) 0.5247(14) 0.094(3) Uiso 0.50 1 d PD A 2
C62 C 0.459(2) 0.8351(18) 0.3086(13) 0.094(3) Uiso 0.50 1 d PD A 1
C62' C 0.870(3) 0.7507(17) 0.4798(16) 0.094(3) Uiso 0.50 1 d PD A 2
C63 C -0.1643(18) 0.0612(17) 0.1368(14) 0.098(3) Uiso 0.50 1 d PD E 1
C63' C -0.141(2) 0.0501(18) 0.1592(11) 0.098(3) Uiso 0.50 1 d PD E 2
C64 C -0.195(3) -0.0506(16) 0.1317(12) 0.098(3) Uiso 0.50 1 d PD E 1
C64' C -0.237(2) -0.0318(18) 0.1014(13) 0.098(3) Uiso 0.50 1 d PD E 2
C65 C -0.165(2) -0.0552(18) 0.0668(12) 0.098(3) Uiso 0.50 1 d PD E 1
C65' C -0.147(2) -0.0819(17) 0.0951(14) 0.098(3) Uiso 0.50 1 d PD E 2
C66 C -0.065(2) 0.0439(17) 0.0654(9) 0.098(3) Uiso 0.50 1 d PD E 1
C66' C -0.037(2) 0.0056(14) 0.0915(12) 0.098(3) Uiso 0.50 1 d PD E 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
Yb1 O3 2.061(6) . ?
Yb1 O1 2.111(5) . ?
Yb1 O2 2.112(6) . ?
Yb1 O5 2.350(6) . ?
Yb1 N1 2.481(7) . ?
Yb1 N2 2.490(7) . ?
Yb1 C8 3.207(8) . ?
O1 C1 1.347(10) . ?
O2 C8 1.339(9) . ?
O3 C17 1.338(10) . ?
O4 C24 1.348(15) . ?
O4' C24' 1.400(15) . ?
O5 C63 1.434(17) . ?
O5 C63' 1.455(17) . ?
O5 C66' 1.487(16) . ?
O5 C66 1.487(17) . ?
N1 C7 1.475(10) . ?
N1 C15 1.503(10) . ?
N1 C14 1.520(10) . ?
N2 C16 1.477(10) . ?
N2 C30 1.500(10) . ?
N2 C23 1.517(10) . ?
C1 C6 1.392(12) . ?
C1 C2 1.419(11) . ?
C2 C3 1.390(12) . ?
C2 C31 1.520(13) . ?
C3 C4 1.409(13) . ?
C3 H3 0.9400 . ?
C4 C5 1.376(12) . ?
C4 C35 1.585(13) . ?
C5 C6 1.392(11) . ?
C5 H5 0.9400 . ?
C6 C7 1.514(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C13 1.397(12) . ?
C8 C9 1.411(11) . ?
C9 C10 1.394(11) . ?
C9 C39 1.537(13) . ?
C10 C11 1.391(12) . ?
C10 H10 0.9400 . ?
C11 C12 1.404(11) . ?
C11 C43 1.532(12) . ?
C12 C13 1.397(11) . ?
C12 H12 0.9400 . ?
C13 C14 1.505(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.519(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.402(12) . ?
C17 C22 1.421(12) . ?
C18 C19 1.384(13) . ?
C18 C47 1.549(13) . ?
C19 C20 1.412(15) . ?
C19 H19 0.9400 . ?
C20 C21 1.403(15) . ?
C20 C51' 1.553(17) . ?
C20 C51 1.568(17) . ?
C21 C22 1.389(13) . ?
C21 H21 0.9400 . ?
C22 C23 1.503(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C29 1.386(13) . ?
C24 C25 1.423(13) . ?
C24' C25' 1.415(13) . ?
C25 C26 1.364(13) . ?
C25 C55 1.540(18) . ?
C25' C55' 1.517(17) . ?
C29 C30 1.543(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C33 1.531(14) . ?
C31 C32 1.535(13) . ?
C31 C34 1.538(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 C36' 1.518(17) . ?
C35 C37 1.522(17) . ?
C35 C38' 1.527(18) . ?
C35 C38 1.533(18) . ?
C35 C36 1.540(17) . ?
C35 C37' 1.560(17) . ?
C39 C40 1.528(12) . ?
C39 C41 1.534(14) . ?
C39 C42 1.540(15) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 C44 1.516(14) . ?
C43 C46 1.523(13) . ?
C43 C45 1.529(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C50 1.531(13) . ?
C47 C48 1.538(14) . ?
C47 C49 1.545(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C53 1.485(18) . ?
C51 C52 1.560(18) . ?
C51 C54 1.569(18) . ?
C51' C53' 1.545(18) . ?
C51' C54' 1.550(18) . ?
C51' C52' 1.570(18) . ?
C55 C58 1.522(18) . ?
C55 C56 1.531(18) . ?
C55 C57 1.539(18) . ?
C55' C57' 1.501(18) . ?
C55' C56' 1.532(18) . ?
C55' C58' 1.544(18) . ?
C59 C62 1.493(17) . ?
C59 C60 1.544(18) . ?
C59 C61 1.563(18) . ?
C59' C61' 1.528(18) . ?
C59' C60' 1.545(18) . ?
C59' C62' 1.549(18) . ?
C63 C64 1.557(18) . ?
C63' C64' 1.561(18) . ?
C64 C65 1.551(18) . ?
C64' C65' 1.497(18) . ?
C65 C66 1.521(18) . ?
C65' C66' 1.477(18) . ?

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
O3 Yb1 O1 106.4(2) . . ?
O3 Yb1 O2 102.1(2) . . ?
O1 Yb1 O2 149.4(3) . . ?
O3 Yb1 O5 96.4(2) . . ?
O1 Yb1 O5 85.9(2) . . ?
O2 Yb1 O5 80.1(2) . . ?
O3 Yb1 N1 150.3(2) . . ?
O1 Yb1 N1 79.7(2) . . ?
O2 Yb1 N1 81.0(2) . . ?
O5 Yb1 N1 113.1(2) . . ?
O3 Yb1 N2 78.0(2) . . ?
O1 Yb1 N2 100.1(2) . . ?
O2 Yb1 N2 96.4(2) . . ?
O5 Yb1 N2 172.7(2) . . ?
N1 Yb1 N2 72.3(2) . . ?
O3 Yb1 C8 109.0(2) . . ?
O1 Yb1 C8 144.2(2) . . ?
O2 Yb1 C8 17.0(2) . . ?
O5 Yb1 C8 94.9(2) . . ?
N1 Yb1 C8 67.1(2) . . ?
N2 Yb1 C8 82.7(2) . . ?
C1 O1 Yb1 137.3(5) . . ?
C8 O2 Yb1 135.4(5) . . ?
C17 O3 Yb1 145.2(5) . . ?
C63 O5 C63' 22.2(15) . . ?
C63 O5 C66' 103.5(14) . . ?
C63' O5 C66' 104.4(14) . . ?
C63 O5 C66 98.3(15) . . ?
C63' O5 C66 112.2(14) . . ?
C66' O5 C66 35.5(12) . . ?
C63 O5 Yb1 130.4(11) . . ?
C63' O5 Yb1 123.3(10) . . ?
C66' O5 Yb1 125.8(10) . . ?
C66 O5 Yb1 123.7(10) . . ?
C7 N1 C15 111.1(6) . . ?
C7 N1 C14 104.8(6) . . ?
C15 N1 C14 110.9(6) . . ?
C7 N1 Yb1 109.5(5) . . ?
C15 N1 Yb1 111.6(5) . . ?
C14 N1 Yb1 108.6(5) . . ?
C16 N2 C30 113.4(6) . . ?
C16 N2 C23 105.8(6) . . ?
C30 N2 C23 112.6(7) . . ?
C16 N2 Yb1 108.6(5) . . ?
C30 N2 Yb1 108.6(4) . . ?
C23 N2 Yb1 107.7(5) . . ?
O1 C1 C6 118.4(7) . . ?
O1 C1 C2 121.3(8) . . ?
C6 C1 C2 120.3(8) . . ?
C3 C2 C1 116.3(9) . . ?
C3 C2 C31 121.4(8) . . ?
C1 C2 C31 122.3(8) . . ?
C2 C3 C4 124.7(8) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 116.4(8) . . ?
C5 C4 C35 122.9(9) . . ?
C3 C4 C35 120.7(8) . . ?
C4 C5 C6 121.8(9) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 120.5(8) . . ?
C1 C6 C7 119.1(7) . . ?
C5 C6 C7 120.3(8) . . ?
N1 C7 C6 116.5(7) . . ?
N1 C7 H7A 108.2 . . ?
C6 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
O2 C8 C13 117.8(7) . . ?
O2 C8 C9 122.2(8) . . ?
C13 C8 C9 119.9(7) . . ?
O2 C8 Yb1 27.5(3) . . ?
C13 C8 Yb1 97.2(5) . . ?
C9 C8 Yb1 138.4(6) . . ?
C10 C9 C8 116.9(8) . . ?
C10 C9 C39 121.3(8) . . ?
C8 C9 C39 121.7(8) . . ?
C11 C10 C9 124.2(8) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C10 C11 C12 117.8(8) . . ?
C10 C11 C43 122.9(8) . . ?
C12 C11 C43 119.3(8) . . ?
C13 C12 C11 119.5(9) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C8 C13 C12 121.5(8) . . ?
C8 C13 C14 119.4(7) . . ?
C12 C13 C14 118.8(8) . . ?
C13 C14 N1 117.2(7) . . ?
C13 C14 H14A 108.0 . . ?
N1 C14 H14A 108.0 . . ?
C13 C14 H14B 108.0 . . ?
N1 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
N1 C15 C16 112.3(7) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 C15 111.9(6) . . ?
N2 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
O3 C17 C18 122.6(8) . . ?
O3 C17 C22 117.9(8) . . ?
C18 C17 C22 119.5(8) . . ?
C19 C18 C17 118.7(9) . . ?
C19 C18 C47 120.5(9) . . ?
C17 C18 C47 120.7(8) . . ?
C18 C19 C20 124.7(10) . . ?
C18 C19 H19 117.7 . . ?
C20 C19 H19 117.7 . . ?
C21 C20 C19 114.2(10) . . ?
C21 C20 C51' 121.9(13) . . ?
C19 C20 C51' 121.9(12) . . ?
C21 C20 C51 123.9(13) . . ?
C19 C20 C51 121.8(14) . . ?
C51' C20 C51 16.9(13) . . ?
C22 C21 C20 124.2(10) . . ?
C22 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
C21 C22 C17 118.7(9) . . ?
C21 C22 C23 117.5(8) . . ?
C17 C22 C23 123.1(8) . . ?
C22 C23 N2 117.8(7) . . ?
C22 C23 H23A 107.8 . . ?
N2 C23 H23A 107.8 . . ?
C22 C23 H23B 107.8 . . ?
N2 C23 H23B 107.8 . . ?
H23A C23 H23B 107.2 . . ?
O4 C24 C29 125.2(11) . . ?
O4 C24 C25 112.7(10) . . ?
C29 C24 C25 121.9(9) . . ?
O4' C24' C25' 114.0(10) . . ?
C26 C25 C24 116.5(9) . . ?
C26 C25 C55 126.6(14) . . ?
C24 C25 C55 116.9(13) . . ?
C24' C25' C55' 122.8(12) . . ?
C24 C29 C30 122.1(9) . . ?
N2 C30 C29 116.5(7) . . ?
N2 C30 H30A 108.2 . . ?
C29 C30 H30A 108.2 . . ?
N2 C30 H30B 108.2 . . ?
C29 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
C2 C31 C33 110.3(8) . . ?
C2 C31 C32 112.4(9) . . ?
C33 C31 C32 106.9(8) . . ?
C2 C31 C34 110.5(8) . . ?
C33 C31 C34 109.3(9) . . ?
C32 C31 C34 107.4(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36' C35 C37 84.8(15) . . ?
C36' C35 C38' 117.4(17) . . ?
C37 C35 C38' 125.1(18) . . ?
C36' C35 C38 128.6(18) . . ?
C37 C35 C38 110.9(16) . . ?
C38' C35 C38 16.4(17) . . ?
C36' C35 C36 28.9(12) . . ?
C37 C35 C36 111.8(16) . . ?
C38' C35 C36 92.2(17) . . ?
C38 C35 C36 106.5(17) . . ?
C36' C35 C37' 104.8(15) . . ?
C37 C35 C37' 21.4(15) . . ?
C38' C35 C37' 107.5(16) . . ?
C38 C35 C37' 91.9(16) . . ?
C36 C35 C37' 129.2(16) . . ?
C36' C35 C4 108.2(13) . . ?
C37 C35 C4 107.7(14) . . ?
C38' C35 C4 110.6(15) . . ?
C38 C35 C4 112.1(15) . . ?
C36 C35 C4 107.8(12) . . ?
C37' C35 C4 107.9(13) . . ?
C40 C39 C41 107.1(9) . . ?
C40 C39 C9 111.3(8) . . ?
C41 C39 C9 108.9(9) . . ?
C40 C39 C42 108.1(9) . . ?
C41 C39 C42 109.7(9) . . ?
C9 C39 C42 111.5(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C46 107.0(9) . . ?
C44 C43 C45 108.2(10) . . ?
C46 C43 C45 108.3(9) . . ?
C44 C43 C11 110.5(8) . . ?
C46 C43 C11 112.4(8) . . ?
C45 C43 C11 110.2(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C48 107.8(9) . . ?
C50 C47 C49 109.6(9) . . ?
C48 C47 C49 108.1(9) . . ?
C50 C47 C18 111.0(8) . . ?
C48 C47 C18 112.5(9) . . ?
C49 C47 C18 107.8(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 116(2) . . ?
C53 C51 C20 113.4(19) . . ?
C52 C51 C20 109.8(19) . . ?
C53 C51 C54 121(2) . . ?
C52 C51 C54 93(2) . . ?
C20 C51 C54 101.2(18) . . ?
C53' C51' C54' 127(2) . . ?
C53' C51' C20 106.9(18) . . ?
C54' C51' C20 112.5(18) . . ?
C53' C51' C52' 98.7(17) . . ?
C54' C51' C52' 101.9(17) . . ?
C20 C51' C52' 106.7(18) . . ?
C58 C55 C56 113(2) . . ?
C58 C55 C25 113(2) . . ?
C56 C55 C25 110(2) . . ?
C58 C55 C57 103(2) . . ?
C56 C55 C57 102(2) . . ?
C25 C55 C57 116(2) . . ?
C57' C55' C25' 111.3(18) . . ?
C57' C55' C56' 102(2) . . ?
C25' C55' C56' 111.1(18) . . ?
C57' C55' C58' 115(2) . . ?
C25' C55' C58' 112.0(18) . . ?
C56' C55' C58' 105(2) . . ?
C62 C59 C60 116(2) . . ?
C62 C59 C61 112.5(19) . . ?
C60 C59 C61 104.7(19) . . ?
C61' C59' C60' 120(2) . . ?
C61' C59' C62' 99(2) . . ?
C60' C59' C62' 108(2) . . ?
O5 C63 C64 97.5(16) . . ?
O5 C63' C64' 98.9(16) . . ?
C65 C64 C63 91.8(19) . . ?
C65' C64' C63' 98(2) . . ?
C66 C65 C64 108.3(19) . . ?
C66' C65' C64' 97.3(19) . . ?
O5 C66 C65 99.1(16) . . ?
O5 C66' C65' 108.1(17) . . ?

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
O3 Yb1 O1 C1 122.5(8) . . . . ?
O2 Yb1 O1 C1 -79.4(9) . . . . ?
O5 Yb1 O1 C1 -142.1(8) . . . . ?
N1 Yb1 O1 C1 -27.6(8) . . . . ?
N2 Yb1 O1 C1 42.1(8) . . . . ?
C8 Yb1 O1 C1 -49.5(10) . . . . ?
O3 Yb1 O2 C8 -115.9(8) . . . . ?
O1 Yb1 O2 C8 85.6(9) . . . . ?
O5 Yb1 O2 C8 149.7(9) . . . . ?
N1 Yb1 O2 C8 34.1(8) . . . . ?
N2 Yb1 O2 C8 -36.8(9) . . . . ?
O1 Yb1 O3 C17 -115.9(10) . . . . ?
O2 Yb1 O3 C17 75.3(10) . . . . ?
O5 Yb1 O3 C17 156.6(10) . . . . ?
N1 Yb1 O3 C17 -17.8(12) . . . . ?
N2 Yb1 O3 C17 -18.7(9) . . . . ?
C8 Yb1 O3 C17 59.1(10) . . . . ?
O3 Yb1 O5 C63 80.1(15) . . . . ?
O1 Yb1 O5 C63 -26.0(15) . . . . ?
O2 Yb1 O5 C63 -178.7(15) . . . . ?
N1 Yb1 O5 C63 -103.0(15) . . . . ?
N2 Yb1 O5 C63 120(2) . . . . ?
C8 Yb1 O5 C63 -170.1(15) . . . . ?
O3 Yb1 O5 C63' 53.6(14) . . . . ?
O1 Yb1 O5 C63' -52.5(14) . . . . ?
O2 Yb1 O5 C63' 154.9(14) . . . . ?
N1 Yb1 O5 C63' -129.4(14) . . . . ?
N2 Yb1 O5 C63' 93(2) . . . . ?
C8 Yb1 O5 C63' 163.4(14) . . . . ?
O3 Yb1 O5 C66' -93.6(14) . . . . ?
O1 Yb1 O5 C66' 160.3(15) . . . . ?
O2 Yb1 O5 C66' 7.7(14) . . . . ?
N1 Yb1 O5 C66' 83.4(14) . . . . ?
N2 Yb1 O5 C66' -54(3) . . . . ?
C8 Yb1 O5 C66' 16.2(14) . . . . ?
O3 Yb1 O5 C66 -137.1(13) . . . . ?
O1 Yb1 O5 C66 116.8(13) . . . . ?
O2 Yb1 O5 C66 -35.8(13) . . . . ?
N1 Yb1 O5 C66 39.9(14) . . . . ?
N2 Yb1 O5 C66 -97(2) . . . . ?
C8 Yb1 O5 C66 -27.3(13) . . . . ?
O3 Yb1 N1 C7 -129.0(6) . . . . ?
O1 Yb1 N1 C7 -23.9(5) . . . . ?
O2 Yb1 N1 C7 132.2(5) . . . . ?
O5 Yb1 N1 C7 57.0(5) . . . . ?
N2 Yb1 N1 C7 -128.1(5) . . . . ?
C8 Yb1 N1 C7 142.5(6) . . . . ?
O3 Yb1 N1 C15 -5.6(8) . . . . ?
O1 Yb1 N1 C15 99.5(5) . . . . ?
O2 Yb1 N1 C15 -104.4(5) . . . . ?
O5 Yb1 N1 C15 -179.5(5) . . . . ?
N2 Yb1 N1 C15 -4.7(5) . . . . ?
C8 Yb1 N1 C15 -94.1(5) . . . . ?
O3 Yb1 N1 C14 117.0(6) . . . . ?
O1 Yb1 N1 C14 -137.8(5) . . . . ?
O2 Yb1 N1 C14 18.2(5) . . . . ?
O5 Yb1 N1 C14 -56.9(5) . . . . ?
N2 Yb1 N1 C14 117.9(5) . . . . ?
C8 Yb1 N1 C14 28.5(5) . . . . ?
O3 Yb1 N2 C16 157.0(5) . . . . ?
O1 Yb1 N2 C16 -98.2(5) . . . . ?
O2 Yb1 N2 C16 55.9(5) . . . . ?
O5 Yb1 N2 C16 116.6(18) . . . . ?
N1 Yb1 N2 C16 -22.6(5) . . . . ?
C8 Yb1 N2 C16 45.7(5) . . . . ?
O3 Yb1 N2 C30 -79.3(5) . . . . ?
O1 Yb1 N2 C30 25.5(5) . . . . ?
O2 Yb1 N2 C30 179.6(5) . . . . ?
O5 Yb1 N2 C30 -119.7(17) . . . . ?
N1 Yb1 N2 C30 101.2(5) . . . . ?
C8 Yb1 N2 C30 169.4(5) . . . . ?
O3 Yb1 N2 C23 42.9(5) . . . . ?
O1 Yb1 N2 C23 147.7(5) . . . . ?
O2 Yb1 N2 C23 -58.2(6) . . . . ?
O5 Yb1 N2 C23 2(2) . . . . ?
N1 Yb1 N2 C23 -136.7(6) . . . . ?
C8 Yb1 N2 C23 -68.4(5) . . . . ?
Yb1 O1 C1 C6 41.1(12) . . . . ?
Yb1 O1 C1 C2 -140.7(7) . . . . ?
O1 C1 C2 C3 178.8(7) . . . . ?
C6 C1 C2 C3 -2.9(12) . . . . ?
O1 C1 C2 C31 -2.5(13) . . . . ?
C6 C1 C2 C31 175.7(8) . . . . ?
C1 C2 C3 C4 1.5(13) . . . . ?
C31 C2 C3 C4 -177.1(8) . . . . ?
C2 C3 C4 C5 -0.4(14) . . . . ?
C2 C3 C4 C35 176.8(8) . . . . ?
C3 C4 C5 C6 0.7(13) . . . . ?
C35 C4 C5 C6 -176.4(8) . . . . ?
O1 C1 C6 C5 -178.4(7) . . . . ?
C2 C1 C6 C5 3.4(13) . . . . ?
O1 C1 C6 C7 6.3(12) . . . . ?
C2 C1 C6 C7 -172.0(8) . . . . ?
C4 C5 C6 C1 -2.2(13) . . . . ?
C4 C5 C6 C7 173.1(8) . . . . ?
C15 N1 C7 C6 -57.9(9) . . . . ?
C14 N1 C7 C6 -177.8(7) . . . . ?
Yb1 N1 C7 C6 65.8(8) . . . . ?
C1 C6 C7 N1 -63.4(11) . . . . ?
C5 C6 C7 N1 121.2(9) . . . . ?
Yb1 O2 C8 C13 -45.2(13) . . . . ?
Yb1 O2 C8 C9 134.8(8) . . . . ?
O3 Yb1 C8 O2 68.5(9) . . . . ?
O1 Yb1 C8 O2 -119.6(8) . . . . ?
O5 Yb1 C8 O2 -30.0(9) . . . . ?
N1 Yb1 C8 O2 -143.1(9) . . . . ?
N2 Yb1 C8 O2 143.2(9) . . . . ?
O3 Yb1 C8 C13 -150.7(5) . . . . ?
O1 Yb1 C8 C13 21.1(8) . . . . ?
O2 Yb1 C8 C13 140.8(12) . . . . ?
O5 Yb1 C8 C13 110.8(6) . . . . ?
N1 Yb1 C8 C13 -2.3(5) . . . . ?
N2 Yb1 C8 C13 -76.1(6) . . . . ?
O3 Yb1 C8 C9 3.7(9) . . . . ?
O1 Yb1 C8 C9 175.5(8) . . . . ?
O2 Yb1 C8 C9 -64.9(10) . . . . ?
O5 Yb1 C8 C9 -94.8(9) . . . . ?
N1 Yb1 C8 C9 152.1(9) . . . . ?
N2 Yb1 C8 C9 78.3(9) . . . . ?
O2 C8 C9 C10 -177.1(8) . . . . ?
C13 C8 C9 C10 2.8(13) . . . . ?
Yb1 C8 C9 C10 -147.5(7) . . . . ?
O2 C8 C9 C39 5.6(14) . . . . ?
C13 C8 C9 C39 -174.4(9) . . . . ?
Yb1 C8 C9 C39 35.3(14) . . . . ?
C8 C9 C10 C11 -2.3(14) . . . . ?
C39 C9 C10 C11 175.0(9) . . . . ?
C9 C10 C11 C12 0.5(14) . . . . ?
C9 C10 C11 C43 -179.9(9) . . . . ?
C10 C11 C12 C13 0.8(12) . . . . ?
C43 C11 C12 C13 -178.9(8) . . . . ?
O2 C8 C13 C12 178.2(8) . . . . ?
C9 C8 C13 C12 -1.7(14) . . . . ?
Yb1 C8 C13 C12 158.9(7) . . . . ?
O2 C8 C13 C14 -7.9(13) . . . . ?
C9 C8 C13 C14 172.2(8) . . . . ?
Yb1 C8 C13 C14 -27.1(8) . . . . ?
C11 C12 C13 C8 -0.1(13) . . . . ?
C11 C12 C13 C14 -174.1(8) . . . . ?
C8 C13 C14 N1 65.2(11) . . . . ?
C12 C13 C14 N1 -120.7(9) . . . . ?
C7 N1 C14 C13 -179.0(7) . . . . ?
C15 N1 C14 C13 61.0(9) . . . . ?
Yb1 N1 C14 C13 -62.0(8) . . . . ?
C7 N1 C15 C16 154.0(7) . . . . ?
C14 N1 C15 C16 -89.8(8) . . . . ?
Yb1 N1 C15 C16 31.5(8) . . . . ?
C30 N2 C16 C15 -72.5(9) . . . . ?
C23 N2 C16 C15 163.6(7) . . . . ?
Yb1 N2 C16 C15 48.3(8) . . . . ?
N1 C15 C16 N2 -55.2(9) . . . . ?
Yb1 O3 C17 C18 -177.3(7) . . . . ?
Yb1 O3 C17 C22 1.7(14) . . . . ?
O3 C17 C18 C19 176.9(9) . . . . ?
C22 C17 C18 C19 -2.1(14) . . . . ?
O3 C17 C18 C47 1.0(13) . . . . ?
C22 C17 C18 C47 -178.0(8) . . . . ?
C17 C18 C19 C20 2.7(17) . . . . ?
C47 C18 C19 C20 178.6(11) . . . . ?
C18 C19 C20 C21 -3.1(18) . . . . ?
C18 C19 C20 C51' -167.1(15) . . . . ?
C18 C19 C20 C51 173.0(14) . . . . ?
C19 C20 C21 C22 3.3(18) . . . . ?
C51' C20 C21 C22 167.3(14) . . . . ?
C51 C20 C21 C22 -172.7(14) . . . . ?
C20 C21 C22 C17 -3.1(17) . . . . ?
C20 C21 C22 C23 -173.4(11) . . . . ?
O3 C17 C22 C21 -176.7(9) . . . . ?
C18 C17 C22 C21 2.3(14) . . . . ?
O3 C17 C22 C23 -6.9(13) . . . . ?
C18 C17 C22 C23 172.1(8) . . . . ?
C21 C22 C23 N2 -142.6(9) . . . . ?
C17 C22 C23 N2 47.5(12) . . . . ?
C16 N2 C23 C22 178.2(8) . . . . ?
C30 N2 C23 C22 53.8(10) . . . . ?
Yb1 N2 C23 C22 -65.9(9) . . . . ?
O4 C24 C25 C26 -175.1(10) . . . . ?
C29 C24 C25 C26 0.3(15) . . . . ?
O4 C24 C25 C55 2.7(19) . . . . ?
C29 C24 C25 C55 178.1(15) . . . . ?
O4' C24' C25' C55' -20.9(18) . . . . ?
O4 C24 C29 C30 -9.7(17) . . . . ?
C25 C24 C29 C30 175.5(9) . . . . ?
C16 N2 C30 C29 -48.1(10) . . . . ?
C23 N2 C30 C29 72.0(9) . . . . ?
Yb1 N2 C30 C29 -168.8(6) . . . . ?
C24 C29 C30 N2 -84.0(12) . . . . ?
C3 C2 C31 C33 119.5(9) . . . . ?
C1 C2 C31 C33 -59.0(11) . . . . ?
C3 C2 C31 C32 0.4(13) . . . . ?
C1 C2 C31 C32 -178.2(8) . . . . ?
C3 C2 C31 C34 -119.5(9) . . . . ?
C1 C2 C31 C34 61.9(11) . . . . ?
C5 C4 C35 C36' -140.7(14) . . . . ?
C3 C4 C35 C36' 42.2(15) . . . . ?
C5 C4 C35 C37 129.0(14) . . . . ?
C3 C4 C35 C37 -48.1(15) . . . . ?
C5 C4 C35 C38' -10.8(17) . . . . ?
C3 C4 C35 C38' 172.1(14) . . . . ?
C5 C4 C35 C38 6.7(17) . . . . ?
C3 C4 C35 C38 -170.3(13) . . . . ?
C5 C4 C35 C36 -110.3(14) . . . . ?
C3 C4 C35 C36 72.7(15) . . . . ?
C5 C4 C35 C37' 106.4(14) . . . . ?
C3 C4 C35 C37' -70.6(15) . . . . ?
C10 C9 C39 C40 0.8(14) . . . . ?
C8 C9 C39 C40 177.9(9) . . . . ?
C10 C9 C39 C41 -117.2(10) . . . . ?
C8 C9 C39 C41 60.0(12) . . . . ?
C10 C9 C39 C42 121.7(10) . . . . ?
C8 C9 C39 C42 -61.2(12) . . . . ?
C10 C11 C43 C44 -121.2(10) . . . . ?
C12 C11 C43 C44 58.4(11) . . . . ?
C10 C11 C43 C46 -1.6(13) . . . . ?
C12 C11 C43 C46 178.0(8) . . . . ?
C10 C11 C43 C45 119.2(10) . . . . ?
C12 C11 C43 C45 -61.2(12) . . . . ?
C19 C18 C47 C50 128.5(10) . . . . ?
C17 C18 C47 C50 -55.7(12) . . . . ?
C19 C18 C47 C48 7.6(14) . . . . ?
C17 C18 C47 C48 -176.6(9) . . . . ?
C19 C18 C47 C49 -111.5(11) . . . . ?
C17 C18 C47 C49 64.3(12) . . . . ?
C21 C20 C51 C53 82(2) . . . . ?
C19 C20 C51 C53 -93(2) . . . . ?
C51' C20 C51 C53 171(6) . . . . ?
C21 C20 C51 C52 -146.3(19) . . . . ?
C19 C20 C51 C52 38(3) . . . . ?
C51' C20 C51 C52 -58(5) . . . . ?
C21 C20 C51 C54 -48(2) . . . . ?
C19 C20 C51 C54 135.8(18) . . . . ?
C51' C20 C51 C54 40(4) . . . . ?
C21 C20 C51' C53' 158.9(16) . . . . ?
C19 C20 C51' C53' -38(2) . . . . ?
C51 C20 C51' C53' 57(5) . . . . ?
C21 C20 C51' C54' 15(3) . . . . ?
C19 C20 C51' C54' 177.4(17) . . . . ?
C51 C20 C51' C54' -88(5) . . . . ?
C21 C20 C51' C52' -96.2(18) . . . . ?
C19 C20 C51' C52' 67(2) . . . . ?
C51 C20 C51' C52' 162(6) . . . . ?
C26 C25 C55 C58 112(2) . . . . ?
C24 C25 C55 C58 -66(2) . . . . ?
C26 C25 C55 C56 -15(3) . . . . ?
C24 C25 C55 C56 167.7(18) . . . . ?
C26 C25 C55 C57 -130(2) . . . . ?
C24 C25 C55 C57 52(3) . . . . ?
C24' C25' C55' C57' -89(2) . . . . ?
C24' C25' C55' C56' 24(2) . . . . ?
C24' C25' C55' C58' 140.6(18) . . . . ?
C63' O5 C63 C64 -64(4) . . . . ?
C66' O5 C63 C64 31(2) . . . . ?
C66 O5 C63 C64 66.9(19) . . . . ?
Yb1 O5 C63 C64 -143.6(13) . . . . ?
C63 O5 C63' C64' 58(4) . . . . ?
C66' O5 C63' C64' -33(2) . . . . ?
C66 O5 C63' C64' 4(2) . . . . ?
Yb1 O5 C63' C64' 174.2(11) . . . . ?
O5 C63 C64 C65 -57(2) . . . . ?
O5 C63' C64' C65' 54(2) . . . . ?
C63 C64 C65 C66 29(3) . . . . ?
C63' C64' C65' C66' -53(2) . . . . ?
C63 O5 C66 C65 -45(2) . . . . ?
C63' O5 C66 C65 -27(2) . . . . ?
C66' O5 C66 C65 57(2) . . . . ?
Yb1 O5 C66 C65 163.0(12) . . . . ?
C64 C65 C66 O5 7(3) . . . . ?
C63 O5 C66' C65' -23(2) . . . . ?
C63' O5 C66' C65' 0(2) . . . . ?
C66 O5 C66' C65' -108(3) . . . . ?
Yb1 O5 C66' C65' 152.3(14) . . . . ?
C64' C65' C66' O5 34(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 977124'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H101 N2 O5 Y'
_chemical_formula_sum            'C66 H101 N2 O5 Y'
_chemical_formula_weight         1091.40

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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   11.6333(4)
_cell_length_b                   15.0256(4)
_cell_length_c                   21.5946(8)
_cell_angle_alpha                94.787(8)
_cell_angle_beta                 104.996(8)
_cell_angle_gamma                111.655(9)
_cell_volume                     3320.80(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    11800
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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 Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27389
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.1396
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.50
_reflns_number_total             12279
_reflns_number_gt                7188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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 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)+(0.1512P)²+3.9717P] 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         12279
_refine_ls_number_parameters     585
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.1248
_refine_ls_wR_factor_ref         0.3333
_refine_ls_wR_factor_gt          0.2897
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_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 0.13082(7) 0.21976(6) 0.17303(4) 0.0472(3) Uani 1 1 d . E .
O1 O -0.0032(5) 0.2850(4) 0.1786(3) 0.0547(14) Uani 1 1 d . . .
O2 O 0.1938(5) 0.1476(4) 0.1065(3) 0.0590(15) Uani 1 1 d . . .
O3 O 0.1854(5) 0.1766(4) 0.2620(3) 0.0557(14) Uani 1 1 d . . .
O4 O 0.5372(15) 0.4557(11) 0.4106(7) 0.090(3) Uiso 0.50 1 d P A 1
O4' O 0.3454(15) 0.6096(11) 0.2510(7) 0.090(3) Uiso 0.50 1 d P A 2
O5 O -0.0594(5) 0.0715(4) 0.1308(3) 0.0590(14) Uani 1 1 d D . .
N1 N 0.1880(6) 0.3475(5) 0.1041(3) 0.0496(16) Uani 1 1 d . . .
N2 N 0.3504(6) 0.3572(5) 0.2364(3) 0.0543(17) Uani 1 1 d . . .
C1 C 0.0004(8) 0.3763(6) 0.1806(4) 0.053(2) Uani 1 1 d . E .
C2 C -0.0434(8) 0.4189(6) 0.2241(4) 0.0522(19) Uani 1 1 d . . .
C3 C -0.0316(9) 0.5146(6) 0.2218(4) 0.062(2) Uani 1 1 d . . .
H3 H -0.0592 0.5443 0.2517 0.075 Uiso 1 1 calc R . .
C4 C 0.0179(9) 0.5689(6) 0.1785(4) 0.063(2) Uani 1 1 d . C .
C5 C 0.0564(8) 0.5230(6) 0.1345(4) 0.056(2) Uani 1 1 d . C .
H5 H 0.0899 0.5570 0.1041 0.067 Uiso 1 1 calc R . .
C6 C 0.0468(7) 0.4277(6) 0.1341(4) 0.0494(19) Uani 1 1 d . . .
C7 C 0.0766(8) 0.3780(6) 0.0812(4) 0.053(2) Uani 1 1 d . E .
H7A H 0.0965 0.4220 0.0508 0.063 Uiso 1 1 calc R . .
H7B H -0.0017 0.3197 0.0568 0.063 Uiso 1 1 calc R . .
C8 C 0.2921(8) 0.1822(6) 0.0821(4) 0.0501(19) Uani 1 1 d . E .
C9 C 0.3855(8) 0.1411(6) 0.0858(4) 0.0520(19) Uani 1 1 d . . .
C10 C 0.4881(8) 0.1875(6) 0.0629(4) 0.054(2) Uani 1 1 d . . .
H10 H 0.5505 0.1609 0.0659 0.064 Uiso 1 1 calc R . .
C11 C 0.5062(7) 0.2700(6) 0.0358(4) 0.0481(18) Uani 1 1 d . . .
C12 C 0.4108(8) 0.3058(6) 0.0298(4) 0.0510(19) Uani 1 1 d . E .
H12 H 0.4169 0.3593 0.0092 0.061 Uiso 1 1 calc R . .
C13 C 0.3074(8) 0.2655(6) 0.0530(4) 0.0505(19) Uani 1 1 d . . .
C14 C 0.2005(8) 0.3018(6) 0.0430(4) 0.054(2) Uani 1 1 d . E .
H14A H 0.2153 0.3499 0.0148 0.064 Uiso 1 1 calc R . .
H14B H 0.1175 0.2467 0.0197 0.064 Uiso 1 1 calc R . .
C15 C 0.3081(8) 0.4352(6) 0.1392(4) 0.053(2) Uani 1 1 d . E .
H15A H 0.2856 0.4824 0.1620 0.063 Uiso 1 1 calc R . .
H15B H 0.3484 0.4659 0.1075 0.063 Uiso 1 1 calc R . .
C16 C 0.4056(8) 0.4099(6) 0.1887(4) 0.055(2) Uani 1 1 d . E .
H16A H 0.4361 0.3692 0.1651 0.066 Uiso 1 1 calc R . .
H16B H 0.4811 0.4703 0.2125 0.066 Uiso 1 1 calc R . .
C17 C 0.2854(9) 0.1879(7) 0.3147(4) 0.064(2) Uani 1 1 d . D .
C18 C 0.2672(9) 0.1297(7) 0.3628(5) 0.066(2) Uani 1 1 d . . .
C19 C 0.3795(11) 0.1461(10) 0.4153(6) 0.103(4) Uani 1 1 d . D .
H19 H 0.3677 0.1113 0.4490 0.123 Uiso 1 1 calc R . .
C20 C 0.5061(11) 0.2096(11) 0.4212(7) 0.119(5) Uani 1 1 d D . .
C21 C 0.5176(9) 0.2640(9) 0.3720(5) 0.089(4) Uani 1 1 d . D .
H21 H 0.6010 0.3086 0.3742 0.107 Uiso 1 1 calc R . .
C22 C 0.4116(8) 0.2557(7) 0.3198(4) 0.067(3) Uani 1 1 d . . .
C23 C 0.4398(8) 0.3127(7) 0.2679(5) 0.066(2) Uani 1 1 d . D .
H23A H 0.5267 0.3656 0.2870 0.080 Uiso 1 1 calc R . .
H23B H 0.4448 0.2694 0.2331 0.080 Uiso 1 1 calc R . .
C24 C 0.5400(12) 0.5267(9) 0.3771(5) 0.0868(13) Uiso 0.50 1 d P A 1
C24' C 0.4528(12) 0.6036(9) 0.2976(5) 0.0868(13) Uiso 0.50 1 d P A 2
C25 C 0.6521(11) 0.6207(9) 0.4048(5) 0.0868(13) Uiso 0.50 1 d PD A 1
C25' C 0.5627(11) 0.6962(8) 0.3252(5) 0.0868(13) Uiso 0.50 1 d PD A 2
C26 C 0.6583(11) 0.6952(9) 0.3788(5) 0.0868(13) Uiso 0.50 1 d P A 1
C26' C 0.6583(11) 0.6952(9) 0.3788(5) 0.0868(13) Uiso 0.50 1 d P A 2
C27 C 0.5627(11) 0.6962(8) 0.3252(5) 0.0868(13) Uiso 0.50 1 d PD A 1
C27' C 0.6521(11) 0.6207(9) 0.4048(5) 0.0868(13) Uiso 0.50 1 d PD A 2
C28 C 0.4528(12) 0.6036(9) 0.2976(5) 0.0868(13) Uiso 0.50 1 d P A 1
C28' C 0.5400(12) 0.5267(9) 0.3771(5) 0.0868(13) Uiso 0.50 1 d P A 2
C29 C 0.4436(12) 0.5194(9) 0.3203(5) 0.0868(13) Uiso 0.50 1 d P A 1
C29' C 0.4436(12) 0.5194(9) 0.3203(5) 0.0868(13) Uiso 0.50 1 d P A 2
C30 C 0.3300(9) 0.4215(6) 0.2862(4) 0.059(2) Uani 1 1 d . A .
H30A H 0.3078 0.3847 0.3199 0.071 Uiso 1 1 calc R B 1
H30B H 0.2544 0.4346 0.2644 0.071 Uiso 1 1 calc R B 1
C31 C -0.0999(9) 0.3646(7) 0.2738(4) 0.061(2) Uani 1 1 d . . .
C32 C -0.1435(11) 0.4250(8) 0.3168(5) 0.082(2) Uani 1 1 d . . .
H32A H -0.1795 0.3867 0.3465 0.123 Uiso 1 1 calc R . .
H32B H -0.2093 0.4420 0.2891 0.123 Uiso 1 1 calc R . .
H32C H -0.0692 0.4842 0.3418 0.123 Uiso 1 1 calc R . .
C33 C -0.2256(11) 0.2743(8) 0.2350(5) 0.082(2) Uani 1 1 d . . .
H33A H -0.2046 0.2315 0.2080 0.123 Uiso 1 1 calc R . .
H33B H -0.2867 0.2954 0.2073 0.123 Uiso 1 1 calc R . .
H33C H -0.2644 0.2395 0.2653 0.123 Uiso 1 1 calc R . .
C34 C -0.0050(11) 0.3345(9) 0.3187(5) 0.090(3) Uani 1 1 d . . .
H34A H 0.0183 0.2915 0.2932 0.134 Uiso 1 1 calc R . .
H34B H -0.0446 0.3004 0.3491 0.134 Uiso 1 1 calc R . .
H34C H 0.0726 0.3920 0.3430 0.134 Uiso 1 1 calc R . .
C35 C 0.0247(12) 0.6752(7) 0.1813(5) 0.100(4) Uani 1 1 d D . .
C36 C 0.127(2) 0.730(2) 0.2510(10) 0.100(3) Uiso 0.50 1 d PD C 1
C36' C 0.069(3) 0.7334(19) 0.2489(9) 0.100(3) Uiso 0.50 1 d PD C 2
C37 C -0.105(2) 0.674(2) 0.1831(12) 0.100(3) Uiso 0.50 1 d PD C 1
C37' C -0.118(2) 0.664(2) 0.1512(12) 0.100(3) Uiso 0.50 1 d PD C 2
C38 C 0.055(3) 0.714(2) 0.1207(11) 0.100(3) Uiso 0.50 1 d PD C 1
C38' C 0.120(2) 0.7314(19) 0.1477(12) 0.100(3) Uiso 0.50 1 d PD C 2
C39 C 0.3675(9) 0.0457(6) 0.1107(5) 0.060(2) Uani 1 1 d . . .
C40 C 0.4776(10) 0.0134(7) 0.1096(5) 0.074(3) Uani 1 1 d . . .
H40A H 0.4616 -0.0475 0.1252 0.111 Uiso 1 1 calc R . .
H40B H 0.5599 0.0633 0.1377 0.111 Uiso 1 1 calc R . .
H40C H 0.4809 0.0038 0.0652 0.111 Uiso 1 1 calc R . .
C41 C 0.2404(9) -0.0350(7) 0.0665(5) 0.073(3) Uani 1 1 d . . .
H41A H 0.1698 -0.0142 0.0632 0.109 Uiso 1 1 calc R . .
H41B H 0.2228 -0.0937 0.0847 0.109 Uiso 1 1 calc R . .
H41C H 0.2477 -0.0485 0.0233 0.109 Uiso 1 1 calc R . .
C42 C 0.3658(11) 0.0562(8) 0.1825(5) 0.077(3) Uani 1 1 d . . .
H42A H 0.2924 0.0707 0.1850 0.116 Uiso 1 1 calc R . .
H42B H 0.4461 0.1088 0.2101 0.116 Uiso 1 1 calc R . .
H42C H 0.3580 -0.0045 0.1972 0.116 Uiso 1 1 calc R . .
C43 C 0.6230(8) 0.3212(7) 0.0115(4) 0.058(2) Uani 1 1 d . . .
C44 C 0.6990(10) 0.4248(7) 0.0476(6) 0.084(3) Uani 1 1 d . . .
H44A H 0.7332 0.4260 0.0938 0.127 Uiso 1 1 calc R . .
H44B H 0.6425 0.4596 0.0416 0.127 Uiso 1 1 calc R . .
H44C H 0.7705 0.4561 0.0308 0.127 Uiso 1 1 calc R . .
C45 C 0.5701(10) 0.3183(9) -0.0636(5) 0.087(3) Uani 1 1 d . . .
H45A H 0.5138 0.3531 -0.0706 0.130 Uiso 1 1 calc R . .
H45B H 0.5212 0.2510 -0.0867 0.130 Uiso 1 1 calc R . .
H45C H 0.6426 0.3491 -0.0798 0.130 Uiso 1 1 calc R . .
C46 C 0.7148(9) 0.2692(8) 0.0195(5) 0.077(3) Uani 1 1 d . . .
H46A H 0.7845 0.3019 0.0019 0.116 Uiso 1 1 calc R . .
H46B H 0.6670 0.2019 -0.0038 0.116 Uiso 1 1 calc R . .
H46C H 0.7514 0.2707 0.0656 0.116 Uiso 1 1 calc R . .
C47 C 0.1321(10) 0.0527(7) 0.3562(5) 0.069(3) Uani 1 1 d . . .
C48 C 0.1340(12) 0.0015(10) 0.4162(6) 0.115(5) Uani 1 1 d . . .
H48A H 0.1867 -0.0359 0.4171 0.172 Uiso 1 1 calc R . .
H48B H 0.0459 -0.0420 0.4127 0.172 Uiso 1 1 calc R . .
H48C H 0.1708 0.0505 0.4562 0.172 Uiso 1 1 calc R . .
C49 C 0.0880(13) -0.0261(8) 0.2961(6) 0.101(4) Uani 1 1 d . . .
H49A H 0.0861 0.0032 0.2576 0.152 Uiso 1 1 calc R . .
H49B H 0.0015 -0.0741 0.2912 0.152 Uiso 1 1 calc R . .
H49C H 0.1481 -0.0576 0.3009 0.152 Uiso 1 1 calc R . .
C50 C 0.0345(9) 0.0976(7) 0.3514(5) 0.070(2) Uani 1 1 d . . .
H50A H 0.0662 0.1507 0.3886 0.105 Uiso 1 1 calc R . .
H50B H -0.0480 0.0485 0.3512 0.105 Uiso 1 1 calc R . .
H50C H 0.0226 0.1227 0.3113 0.105 Uiso 1 1 calc R . .
C51 C 0.622(2) 0.2341(19) 0.4851(10) 0.122(3) Uiso 0.50 1 d PD D 1
C51' C 0.622(2) 0.1932(18) 0.4644(11) 0.122(3) Uiso 0.50 1 d PD D 2
C52 C 0.607(3) 0.136(2) 0.5066(15) 0.122(3) Uiso 0.50 1 d PD D 1
C52' C 0.615(3) 0.0907(17) 0.4449(13) 0.122(3) Uiso 0.50 1 d PD D 2
C53 C 0.629(3) 0.303(2) 0.5417(12) 0.122(3) Uiso 0.50 1 d PD D 1
C53' C 0.601(3) 0.194(2) 0.5318(12) 0.122(3) Uiso 0.50 1 d PD D 2
C54 C 0.734(3) 0.240(2) 0.4546(15) 0.122(3) Uiso 0.50 1 d PD D 1
C54' C 0.752(3) 0.2838(18) 0.4778(15) 0.122(3) Uiso 0.50 1 d PD D 2
C55 C 0.744(3) 0.612(2) 0.4697(12) 0.143(5) Uiso 0.50 1 d PD A 1
C55' C 0.587(3) 0.7827(18) 0.2914(14) 0.143(5) Uiso 0.50 1 d PD A 2
C56 C 0.872(3) 0.706(3) 0.4911(17) 0.143(5) Uiso 0.50 1 d PD A 1
C56' C 0.462(3) 0.777(3) 0.2408(16) 0.143(5) Uiso 0.50 1 d PD A 2
C57 C 0.807(4) 0.542(3) 0.4682(19) 0.143(5) Uiso 0.50 1 d PD A 1
C57' C 0.667(3) 0.773(3) 0.2486(16) 0.143(5) Uiso 0.50 1 d PD A 2
C58 C 0.700(4) 0.612(3) 0.5291(18) 0.143(5) Uiso 0.50 1 d PD A 1
C58' C 0.612(4) 0.877(2) 0.3354(15) 0.143(5) Uiso 0.50 1 d PD A 2
C59 C 0.566(3) 0.7909(16) 0.3004(12) 0.130(4) Uiso 0.50 1 d PD A 1
C59' C 0.770(2) 0.643(2) 0.4651(11) 0.130(4) Uiso 0.50 1 d PD A 2
C60 C 0.530(3) 0.771(2) 0.2259(12) 0.130(4) Uiso 0.50 1 d PD A 1
C60' C 0.840(4) 0.578(3) 0.4550(17) 0.130(4) Uiso 0.50 1 d PD A 2
C61 C 0.707(3) 0.866(2) 0.3385(14) 0.130(4) Uiso 0.50 1 d PD A 1
C61' C 0.726(4) 0.652(2) 0.5263(17) 0.130(4) Uiso 0.50 1 d PD A 2
C62 C 0.476(3) 0.830(2) 0.3187(15) 0.130(4) Uiso 0.50 1 d PD A 1
C62' C 0.877(3) 0.747(2) 0.4741(16) 0.130(4) Uiso 0.50 1 d PD A 2
C63 C -0.1890(15) 0.0577(14) 0.1326(9) 0.0621(17) Uiso 0.50 1 d PD E 1
C63' C -0.1781(15) 0.0507(14) 0.1498(8) 0.0621(17) Uiso 0.50 1 d PD E 2
C64 C -0.2586(18) -0.0503(12) 0.1316(9) 0.0621(17) Uiso 0.50 1 d PD E 1
C64' C -0.2697(17) -0.0507(12) 0.1024(8) 0.0621(17) Uiso 0.50 1 d PD E 2
C65 C -0.1839(17) -0.0982(14) 0.1018(8) 0.0621(17) Uiso 0.50 1 d PD E 1
C65' C -0.1730(17) -0.1006(14) 0.1251(9) 0.0621(17) Uiso 0.50 1 d PD E 2
C66 C -0.065(2) -0.0193(12) 0.0954(9) 0.0621(17) Uiso 0.50 1 d PD E 1
C66' C -0.059(2) -0.0243(11) 0.1119(9) 0.0621(17) Uiso 0.50 1 d PD E 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 O3 2.096(5) . ?
Y1 O1 2.148(5) . ?
Y1 O2 2.155(5) . ?
Y1 O5 2.381(6) . ?
Y1 N1 2.528(6) . ?
Y1 N2 2.547(7) . ?
O1 C1 1.352(9) . ?
O2 C8 1.333(9) . ?
O3 C17 1.347(10) . ?
O4 C24 1.332(17) . ?
O4' C24' 1.424(17) . ?
O5 C63 1.456(15) . ?
O5 C66' 1.466(15) . ?
O5 C63' 1.472(15) . ?
O5 C66 1.477(15) . ?
N1 C15 1.480(10) . ?
N1 C14 1.501(9) . ?
N1 C7 1.508(9) . ?
N2 C16 1.485(9) . ?
N2 C23 1.489(9) . ?
N2 C30 1.509(10) . ?
C1 C2 1.393(10) . ?
C1 C6 1.415(11) . ?
C2 C3 1.400(11) . ?
C2 C31 1.538(11) . ?
C3 C4 1.389(12) . ?
C3 H3 0.9400 . ?
C4 C5 1.386(11) . ?
C4 C35 1.565(12) . ?
C5 C6 1.395(10) . ?
C5 H5 0.9400 . ?
C6 C7 1.495(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C13 1.420(10) . ?
C8 C9 1.424(10) . ?
C9 C10 1.381(10) . ?
C9 C39 1.534(11) . ?
C10 C11 1.384(11) . ?
C10 H10 0.9400 . ?
C11 C12 1.384(10) . ?
C11 C43 1.542(10) . ?
C12 C13 1.376(10) . ?
C12 H12 0.9400 . ?
C13 C14 1.506(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.527(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C22 1.414(12) . ?
C17 C18 1.419(11) . ?
C18 C19 1.416(13) . ?
C18 C47 1.531(13) . ?
C19 C20 1.393(16) . ?
C19 H19 0.9400 . ?
C20 C21 1.398(13) . ?
C20 C51' 1.543(17) . ?
C20 C51 1.565(17) . ?
C21 C22 1.396(12) . ?
C21 H21 0.9400 . ?
C22 C23 1.497(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C29 1.396(14) . ?
C24 C25 1.467(16) . ?
C24' C25' 1.442(16) . ?
C25 C26 1.281(14) . ?
C25 C55 1.571(18) . ?
C25' C55' 1.515(18) . ?
C29 C30 1.527(14) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C34 1.501(12) . ?
C31 C32 1.544(12) . ?
C31 C33 1.547(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 C36' 1.493(17) . ?
C35 C38' 1.516(17) . ?
C35 C37 1.517(17) . ?
C35 C38 1.545(17) . ?
C35 C37' 1.563(17) . ?
C35 C36 1.582(17) . ?
C39 C41 1.524(13) . ?
C39 C40 1.533(11) . ?
C39 C42 1.551(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 C44 1.497(13) . ?
C43 C46 1.525(12) . ?
C43 C45 1.568(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C50 1.508(12) . ?
C47 C49 1.516(15) . ?
C47 C48 1.562(12) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C53 1.502(18) . ?
C51 C52 1.537(18) . ?
C51 C54 1.583(18) . ?
C51' C52' 1.532(17) . ?
C51' C53' 1.536(18) . ?
C51' C54' 1.553(18) . ?
C55 C58 1.495(19) . ?
C55 C57 1.500(18) . ?
C55 C56 1.557(19) . ?
C55' C57' 1.499(19) . ?
C55' C58' 1.523(19) . ?
C55' C56' 1.546(19) . ?
C59 C62 1.488(18) . ?
C59 C60 1.528(18) . ?
C59 C61 1.558(19) . ?
C59' C60' 1.526(18) . ?
C59' C61' 1.546(18) . ?
C59' C62' 1.557(19) . ?
C63 C64 1.518(16) . ?
C63' C64' 1.575(17) . ?
C64 C65 1.537(16) . ?
C64' C65' 1.570(16) . ?
C65 C66 1.501(17) . ?
C65' C66' 1.511(16) . ?

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
O3 Y1 O1 108.0(2) . . ?
O3 Y1 O2 105.3(2) . . ?
O1 Y1 O2 143.9(2) . . ?
O3 Y1 O5 91.9(2) . . ?
O1 Y1 O5 84.69(19) . . ?
O2 Y1 O5 80.79(19) . . ?
O3 Y1 N1 147.1(2) . . ?
O1 Y1 N1 79.26(19) . . ?
O2 Y1 N1 80.31(19) . . ?
O5 Y1 N1 121.0(2) . . ?
O3 Y1 N2 76.1(2) . . ?
O1 Y1 N2 102.5(2) . . ?
O2 Y1 N2 98.5(2) . . ?
O5 Y1 N2 167.32(19) . . ?
N1 Y1 N2 71.0(2) . . ?
C1 O1 Y1 135.1(5) . . ?
C8 O2 Y1 131.1(5) . . ?
C17 O3 Y1 145.4(5) . . ?
C63 O5 C66' 108.9(12) . . ?
C63 O5 C63' 15.6(11) . . ?
C66' O5 C63' 105.3(11) . . ?
C63 O5 C66 109.6(12) . . ?
C66' O5 C66 14.3(12) . . ?
C63' O5 C66 109.9(11) . . ?
C63 O5 Y1 125.5(8) . . ?
C66' O5 Y1 124.5(9) . . ?
C63' O5 Y1 123.7(8) . . ?
C66 O5 Y1 124.9(8) . . ?
C15 N1 C14 110.6(6) . . ?
C15 N1 C7 109.1(6) . . ?
C14 N1 C7 105.6(6) . . ?
C15 N1 Y1 113.1(4) . . ?
C14 N1 Y1 108.7(4) . . ?
C7 N1 Y1 109.6(4) . . ?
C16 N2 C23 107.0(6) . . ?
C16 N2 C30 113.4(6) . . ?
C23 N2 C30 111.8(7) . . ?
C16 N2 Y1 108.0(5) . . ?
C23 N2 Y1 108.2(5) . . ?
C30 N2 Y1 108.3(5) . . ?
O1 C1 C2 123.2(7) . . ?
O1 C1 C6 117.0(7) . . ?
C2 C1 C6 119.7(7) . . ?
C1 C2 C3 117.2(8) . . ?
C1 C2 C31 121.9(7) . . ?
C3 C2 C31 120.9(7) . . ?
C4 C3 C2 124.8(8) . . ?
C4 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
C5 C4 C3 116.4(8) . . ?
C5 C4 C35 124.4(8) . . ?
C3 C4 C35 119.2(8) . . ?
C4 C5 C6 121.6(8) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.1(7) . . ?
C5 C6 C7 119.4(7) . . ?
C1 C6 C7 120.3(7) . . ?
C6 C7 N1 115.4(6) . . ?
C6 C7 H7A 108.4 . . ?
N1 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
N1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
O2 C8 C13 118.9(6) . . ?
O2 C8 C9 122.7(6) . . ?
C13 C8 C9 118.3(7) . . ?
C10 C9 C8 117.3(7) . . ?
C10 C9 C39 121.7(7) . . ?
C8 C9 C39 120.8(6) . . ?
C9 C10 C11 125.1(7) . . ?
C9 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C12 116.5(7) . . ?
C10 C11 C43 123.9(6) . . ?
C12 C11 C43 119.6(7) . . ?
C13 C12 C11 122.0(7) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C8 120.6(7) . . ?
C12 C13 C14 121.5(7) . . ?
C8 C13 C14 117.7(6) . . ?
N1 C14 C13 115.8(6) . . ?
N1 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
N1 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N1 C15 C16 111.7(6) . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 C15 113.1(6) . . ?
N2 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O3 C17 C22 118.6(7) . . ?
O3 C17 C18 121.3(8) . . ?
C22 C17 C18 120.0(8) . . ?
C19 C18 C17 116.6(9) . . ?
C19 C18 C47 122.9(8) . . ?
C17 C18 C47 120.5(8) . . ?
C20 C19 C18 125.4(9) . . ?
C20 C19 H19 117.3 . . ?
C18 C19 H19 117.3 . . ?
C19 C20 C21 115.1(9) . . ?
C19 C20 C51' 119.4(12) . . ?
C21 C20 C51' 122.4(13) . . ?
C19 C20 C51 122.1(13) . . ?
C21 C20 C51 121.7(14) . . ?
C51' C20 C51 27.0(11) . . ?
C22 C21 C20 123.4(10) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C21 C22 C17 119.4(8) . . ?
C21 C22 C23 117.4(8) . . ?
C17 C22 C23 122.8(7) . . ?
N2 C23 C22 119.9(7) . . ?
N2 C23 H23A 107.3 . . ?
C22 C23 H23A 107.3 . . ?
N2 C23 H23B 107.3 . . ?
C22 C23 H23B 107.3 . . ?
H23A C23 H23B 106.9 . . ?
O4 C24 C29 125.5(13) . . ?
O4 C24 C25 116.0(11) . . ?
C29 C24 C25 118.4(10) . . ?
O4' C24' C25' 114.0(11) . . ?
C26 C25 C24 120.5(10) . . ?
C26 C25 C55 130.1(16) . . ?
C24 C25 C55 109.1(15) . . ?
C24' C25' C55' 123.1(15) . . ?
C24 C29 C30 120.9(10) . . ?
N2 C30 C29 116.9(7) . . ?
N2 C30 H30A 108.1 . . ?
C29 C30 H30A 108.1 . . ?
N2 C30 H30B 108.1 . . ?
C29 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C34 C31 C2 112.2(8) . . ?
C34 C31 C32 107.6(8) . . ?
C2 C31 C32 113.3(7) . . ?
C34 C31 C33 110.7(8) . . ?
C2 C31 C33 107.8(7) . . ?
C32 C31 C33 105.1(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36' C35 C38' 106.6(17) . . ?
C36' C35 C37 81.7(15) . . ?
C38' C35 C37 132.1(17) . . ?
C36' C35 C38 126.7(17) . . ?
C38' C35 C38 28.9(12) . . ?
C37 C35 C38 109.5(16) . . ?
C36' C35 C37' 104.7(15) . . ?
C38' C35 C37' 115.4(16) . . ?
C37 C35 C37' 24.6(12) . . ?
C38 C35 C37' 88.5(16) . . ?
C36' C35 C4 114.3(13) . . ?
C38' C35 C4 109.9(12) . . ?
C37 C35 C4 108.7(14) . . ?
C38 C35 C4 110.6(12) . . ?
C37' C35 C4 106.2(13) . . ?
C36' C35 C36 25.6(12) . . ?
C38' C35 C36 91.3(16) . . ?
C37 C35 C36 107.1(15) . . ?
C38 C35 C36 118.2(17) . . ?
C37' C35 C36 130.3(16) . . ?
C4 C35 C36 102.2(13) . . ?
C41 C39 C40 107.6(7) . . ?
C41 C39 C9 108.8(7) . . ?
C40 C39 C9 112.4(7) . . ?
C41 C39 C42 110.0(8) . . ?
C40 C39 C42 106.3(7) . . ?
C9 C39 C42 111.7(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C46 108.5(8) . . ?
C44 C43 C11 110.8(7) . . ?
C46 C43 C11 112.2(7) . . ?
C44 C43 C45 109.9(8) . . ?
C46 C43 C45 106.9(7) . . ?
C11 C43 C45 108.5(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C49 110.0(9) . . ?
C50 C47 C18 111.3(7) . . ?
C49 C47 C18 109.4(8) . . ?
C50 C47 C48 107.4(8) . . ?
C49 C47 C48 107.1(9) . . ?
C18 C47 C48 111.6(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 108(2) . . ?
C53 C51 C20 116.1(19) . . ?
C52 C51 C20 106.2(18) . . ?
C53 C51 C54 128(2) . . ?
C52 C51 C54 95(2) . . ?
C20 C51 C54 100.2(18) . . ?
C52' C51' C53' 104.1(18) . . ?
C52' C51' C20 112.9(19) . . ?
C53' C51' C20 103.9(18) . . ?
C52' C51' C54' 119.7(19) . . ?
C53' C51' C54' 103(2) . . ?
C20 C51' C54' 111.2(18) . . ?
C58 C55 C57 109(3) . . ?
C58 C55 C56 102(3) . . ?
C57 C55 C56 96(3) . . ?
C58 C55 C25 118(3) . . ?
C57 C55 C25 120(3) . . ?
C56 C55 C25 108(2) . . ?
C57' C55' C25' 107(2) . . ?
C57' C55' C58' 125(3) . . ?
C25' C55' C58' 113(2) . . ?
C57' C55' C56' 102(2) . . ?
C25' C55' C56' 112(2) . . ?
C58' C55' C56' 96(2) . . ?
C62 C59 C60 108(2) . . ?
C62 C59 C61 107(2) . . ?
C60 C59 C61 116(2) . . ?
C60' C59' C61' 122(2) . . ?
C60' C59' C62' 102(2) . . ?
C61' C59' C62' 102(2) . . ?
O5 C63 C64 105.6(13) . . ?
O5 C63' C64' 100.0(12) . . ?
C63 C64 C65 104.0(14) . . ?
C65' C64' C63' 94.9(13) . . ?
C66 C65 C64 108.7(15) . . ?
C66' C65' C64' 95.8(14) . . ?
O5 C66 C65 104.3(13) . . ?
O5 C66' C65' 107.8(14) . . ?

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
O3 Y1 O1 C1 112.0(7) . . . . ?
O2 Y1 O1 C1 -91.4(8) . . . . ?
O5 Y1 O1 C1 -157.8(7) . . . . ?
N1 Y1 O1 C1 -34.8(7) . . . . ?
N2 Y1 O1 C1 32.7(7) . . . . ?
O3 Y1 O2 C8 -106.6(6) . . . . ?
O1 Y1 O2 C8 96.4(7) . . . . ?
O5 Y1 O2 C8 164.0(6) . . . . ?
N1 Y1 O2 C8 40.1(6) . . . . ?
N2 Y1 O2 C8 -28.8(6) . . . . ?
O1 Y1 O3 C17 -119.4(9) . . . . ?
O2 Y1 O3 C17 74.6(10) . . . . ?
O5 Y1 O3 C17 155.6(9) . . . . ?
N1 Y1 O3 C17 -21.2(11) . . . . ?
N2 Y1 O3 C17 -20.5(9) . . . . ?
O3 Y1 O5 C63 95.2(9) . . . . ?
O1 Y1 O5 C63 -12.7(9) . . . . ?
O2 Y1 O5 C63 -159.6(9) . . . . ?
N1 Y1 O5 C63 -86.8(9) . . . . ?
N2 Y1 O5 C63 112.8(12) . . . . ?
O3 Y1 O5 C66' -71.0(9) . . . . ?
O1 Y1 O5 C66' -179.0(9) . . . . ?
O2 Y1 O5 C66' 34.2(9) . . . . ?
N1 Y1 O5 C66' 106.9(9) . . . . ?
N2 Y1 O5 C66' -53.5(14) . . . . ?
O3 Y1 O5 C63' 76.4(9) . . . . ?
O1 Y1 O5 C63' -31.5(9) . . . . ?
O2 Y1 O5 C63' -178.4(9) . . . . ?
N1 Y1 O5 C63' -105.6(9) . . . . ?
N2 Y1 O5 C63' 93.9(12) . . . . ?
O3 Y1 O5 C66 -88.4(9) . . . . ?
O1 Y1 O5 C66 163.7(9) . . . . ?
O2 Y1 O5 C66 16.8(9) . . . . ?
N1 Y1 O5 C66 89.6(9) . . . . ?
N2 Y1 O5 C66 -70.9(13) . . . . ?
O3 Y1 N1 C15 -4.9(7) . . . . ?
O1 Y1 N1 C15 101.8(5) . . . . ?
O2 Y1 N1 C15 -108.1(5) . . . . ?
O5 Y1 N1 C15 178.9(4) . . . . ?
N2 Y1 N1 C15 -5.6(4) . . . . ?
O3 Y1 N1 C14 118.3(5) . . . . ?
O1 Y1 N1 C14 -135.0(5) . . . . ?
O2 Y1 N1 C14 15.1(5) . . . . ?
O5 Y1 N1 C14 -58.0(5) . . . . ?
N2 Y1 N1 C14 117.6(5) . . . . ?
O3 Y1 N1 C7 -126.8(5) . . . . ?
O1 Y1 N1 C7 -20.1(5) . . . . ?
O2 Y1 N1 C7 130.0(5) . . . . ?
O5 Y1 N1 C7 56.9(5) . . . . ?
N2 Y1 N1 C7 -127.5(5) . . . . ?
O3 Y1 N2 C16 158.9(5) . . . . ?
O1 Y1 N2 C16 -95.3(5) . . . . ?
O2 Y1 N2 C16 55.2(5) . . . . ?
O5 Y1 N2 C16 140.9(8) . . . . ?
N1 Y1 N2 C16 -21.5(4) . . . . ?
O3 Y1 N2 C23 43.4(5) . . . . ?
O1 Y1 N2 C23 149.2(5) . . . . ?
O2 Y1 N2 C23 -60.3(5) . . . . ?
O5 Y1 N2 C23 25.4(11) . . . . ?
N1 Y1 N2 C23 -137.0(5) . . . . ?
O3 Y1 N2 C30 -77.9(5) . . . . ?
O1 Y1 N2 C30 27.9(5) . . . . ?
O2 Y1 N2 C30 178.3(4) . . . . ?
O5 Y1 N2 C30 -96.0(9) . . . . ?
N1 Y1 N2 C30 101.7(5) . . . . ?
Y1 O1 C1 C2 -134.6(7) . . . . ?
Y1 O1 C1 C6 48.0(10) . . . . ?
O1 C1 C2 C3 178.8(8) . . . . ?
C6 C1 C2 C3 -3.8(12) . . . . ?
O1 C1 C2 C31 0.1(12) . . . . ?
C6 C1 C2 C31 177.5(8) . . . . ?
C1 C2 C3 C4 1.4(13) . . . . ?
C31 C2 C3 C4 -179.9(9) . . . . ?
C2 C3 C4 C5 0.7(14) . . . . ?
C2 C3 C4 C35 179.7(9) . . . . ?
C3 C4 C5 C6 -0.5(13) . . . . ?
C35 C4 C5 C6 -179.4(9) . . . . ?
C4 C5 C6 C1 -1.9(13) . . . . ?
C4 C5 C6 C7 173.7(8) . . . . ?
O1 C1 C6 C5 -178.3(7) . . . . ?
C2 C1 C6 C5 4.1(12) . . . . ?
O1 C1 C6 C7 6.1(11) . . . . ?
C2 C1 C6 C7 -171.4(7) . . . . ?
C5 C6 C7 N1 119.1(8) . . . . ?
C1 C6 C7 N1 -65.3(10) . . . . ?
C15 N1 C7 C6 -60.1(8) . . . . ?
C14 N1 C7 C6 -178.9(7) . . . . ?
Y1 N1 C7 C6 64.2(8) . . . . ?
Y1 O2 C8 C13 -50.4(10) . . . . ?
Y1 O2 C8 C9 127.5(7) . . . . ?
O2 C8 C9 C10 -175.5(8) . . . . ?
C13 C8 C9 C10 2.4(12) . . . . ?
O2 C8 C9 C39 7.9(13) . . . . ?
C13 C8 C9 C39 -174.2(8) . . . . ?
C8 C9 C10 C11 -0.9(13) . . . . ?
C39 C9 C10 C11 175.6(8) . . . . ?
C9 C10 C11 C12 -2.2(13) . . . . ?
C9 C10 C11 C43 179.1(8) . . . . ?
C10 C11 C12 C13 3.9(12) . . . . ?
C43 C11 C12 C13 -177.4(8) . . . . ?
C11 C12 C13 C8 -2.5(13) . . . . ?
C11 C12 C13 C14 -176.8(8) . . . . ?
O2 C8 C13 C12 177.2(8) . . . . ?
C9 C8 C13 C12 -0.8(12) . . . . ?
O2 C8 C13 C14 -8.3(12) . . . . ?
C9 C8 C13 C14 173.7(7) . . . . ?
C15 N1 C14 C13 61.8(8) . . . . ?
C7 N1 C14 C13 179.6(7) . . . . ?
Y1 N1 C14 C13 -62.9(7) . . . . ?
C12 C13 C14 N1 -115.8(8) . . . . ?
C8 C13 C14 N1 69.7(10) . . . . ?
C14 N1 C15 C16 -90.2(7) . . . . ?
C7 N1 C15 C16 154.1(6) . . . . ?
Y1 N1 C15 C16 31.9(7) . . . . ?
C23 N2 C16 C15 163.9(7) . . . . ?
C30 N2 C16 C15 -72.4(9) . . . . ?
Y1 N2 C16 C15 47.6(7) . . . . ?
N1 C15 C16 N2 -55.3(9) . . . . ?
Y1 O3 C17 C22 1.7(15) . . . . ?
Y1 O3 C17 C18 -174.8(7) . . . . ?
O3 C17 C18 C19 178.5(9) . . . . ?
C22 C17 C18 C19 1.9(15) . . . . ?
O3 C17 C18 C47 -0.5(14) . . . . ?
C22 C17 C18 C47 -177.1(9) . . . . ?
C17 C18 C19 C20 -4.3(19) . . . . ?
C47 C18 C19 C20 174.7(13) . . . . ?
C18 C19 C20 C21 4(2) . . . . ?
C18 C19 C20 C51' -156.9(15) . . . . ?
C18 C19 C20 C51 171.7(15) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C51' C20 C21 C22 159.2(15) . . . . ?
C51 C20 C21 C22 -168.8(14) . . . . ?
C20 C21 C22 C17 -1.2(18) . . . . ?
C20 C21 C22 C23 -175.2(12) . . . . ?
O3 C17 C22 C21 -176.1(9) . . . . ?
C18 C17 C22 C21 0.6(15) . . . . ?
O3 C17 C22 C23 -2.3(14) . . . . ?
C18 C17 C22 C23 174.3(9) . . . . ?
C16 N2 C23 C22 178.9(9) . . . . ?
C30 N2 C23 C22 54.3(11) . . . . ?
Y1 N2 C23 C22 -64.9(10) . . . . ?
C21 C22 C23 N2 -143.2(10) . . . . ?
C17 C22 C23 N2 43.0(14) . . . . ?
O4 C24 C25 C26 -174.7(12) . . . . ?
C29 C24 C25 C26 2.7(17) . . . . ?
O4 C24 C25 C55 0.1(19) . . . . ?
C29 C24 C25 C55 177.6(15) . . . . ?
O4' C24' C25' C55' -23(2) . . . . ?
O4 C24 C29 C30 -7.5(18) . . . . ?
C25 C24 C29 C30 175.2(9) . . . . ?
C16 N2 C30 C29 -48.4(10) . . . . ?
C23 N2 C30 C29 72.6(9) . . . . ?
Y1 N2 C30 C29 -168.3(6) . . . . ?
C24 C29 C30 N2 -87.6(11) . . . . ?
C1 C2 C31 C34 58.4(11) . . . . ?
C3 C2 C31 C34 -120.3(9) . . . . ?
C1 C2 C31 C32 -179.5(8) . . . . ?
C3 C2 C31 C32 1.8(12) . . . . ?
C1 C2 C31 C33 -63.8(10) . . . . ?
C3 C2 C31 C33 117.6(9) . . . . ?
C5 C4 C35 C36' -139.7(15) . . . . ?
C3 C4 C35 C36' 41.4(18) . . . . ?
C5 C4 C35 C38' -20.0(17) . . . . ?
C3 C4 C35 C38' 161.1(14) . . . . ?
C5 C4 C35 C37 131.1(13) . . . . ?
C3 C4 C35 C37 -47.8(16) . . . . ?
C5 C4 C35 C38 10.9(18) . . . . ?
C3 C4 C35 C38 -168.0(14) . . . . ?
C5 C4 C35 C37' 105.4(14) . . . . ?
C3 C4 C35 C37' -73.5(14) . . . . ?
C5 C4 C35 C36 -115.9(14) . . . . ?
C3 C4 C35 C36 65.2(15) . . . . ?
C10 C9 C39 C41 -116.5(9) . . . . ?
C8 C9 C39 C41 59.9(10) . . . . ?
C10 C9 C39 C40 2.6(12) . . . . ?
C8 C9 C39 C40 179.0(8) . . . . ?
C10 C9 C39 C42 121.9(9) . . . . ?
C8 C9 C39 C42 -61.7(11) . . . . ?
C10 C11 C43 C44 -120.3(9) . . . . ?
C12 C11 C43 C44 61.0(10) . . . . ?
C10 C11 C43 C46 1.0(12) . . . . ?
C12 C11 C43 C46 -177.6(8) . . . . ?
C10 C11 C43 C45 118.9(9) . . . . ?
C12 C11 C43 C45 -59.8(10) . . . . ?
C19 C18 C47 C50 123.8(11) . . . . ?
C17 C18 C47 C50 -57.2(12) . . . . ?
C19 C18 C47 C49 -114.4(11) . . . . ?
C17 C18 C47 C49 64.5(11) . . . . ?
C19 C18 C47 C48 3.9(15) . . . . ?
C17 C18 C47 C48 -177.1(9) . . . . ?
C19 C20 C51 C53 -76(3) . . . . ?
C21 C20 C51 C53 91(2) . . . . ?
C51' C20 C51 C53 -168(4) . . . . ?
C19 C20 C51 C52 44(2) . . . . ?
C21 C20 C51 C52 -148.9(18) . . . . ?
C51' C20 C51 C52 -49(3) . . . . ?
C19 C20 C51 C54 142.6(19) . . . . ?
C21 C20 C51 C54 -50(2) . . . . ?
C51' C20 C51 C54 50(3) . . . . ?
C19 C20 C51' C52' 56(2) . . . . ?
C21 C20 C51' C52' -104(2) . . . . ?
C51 C20 C51' C52' 159(4) . . . . ?
C19 C20 C51' C53' -57(2) . . . . ?
C21 C20 C51' C53' 144.3(19) . . . . ?
C51 C20 C51' C53' 47(3) . . . . ?
C19 C20 C51' C54' -166.5(19) . . . . ?
C21 C20 C51' C54' 34(3) . . . . ?
C51 C20 C51' C54' -63(3) . . . . ?
C26 C25 C55 C58 99(3) . . . . ?
C24 C25 C55 C58 -75(3) . . . . ?
C26 C25 C55 C57 -124(3) . . . . ?
C24 C25 C55 C57 62(3) . . . . ?
C26 C25 C55 C56 -16(3) . . . . ?
C24 C25 C55 C56 170(2) . . . . ?
C24' C25' C55' C57' -89(3) . . . . ?
C24' C25' C55' C58' 129(2) . . . . ?
C24' C25' C55' C56' 22(3) . . . . ?
C66' O5 C63 C64 14.5(16) . . . . ?
C63' O5 C63 C64 -64(4) . . . . ?
C66 O5 C63 C64 29.5(17) . . . . ?
Y1 O5 C63 C64 -153.6(9) . . . . ?
C63 O5 C63' C64' 74(5) . . . . ?
C66' O5 C63' C64' -32.0(15) . . . . ?
C66 O5 C63' C64' -17.9(14) . . . . ?
Y1 O5 C63' C64' 175.3(7) . . . . ?
O5 C63 C64 C65 -22.2(18) . . . . ?
O5 C63' C64' C65' 54.7(14) . . . . ?
C63 C64 C65 C66 8.0(19) . . . . ?
C63' C64' C65' C66' -54.8(14) . . . . ?
C63 O5 C66 C65 -23.9(16) . . . . ?
C66' O5 C66 C65 66(5) . . . . ?
C63' O5 C66 C65 -7.4(16) . . . . ?
Y1 O5 C66 C65 159.2(9) . . . . ?
C64 C65 C66 O5 9.0(17) . . . . ?
C63 O5 C66' C65' -20.1(16) . . . . ?
C63' O5 C66' C65' -4.2(16) . . . . ?
C66 O5 C66' C65' -115(6) . . . . ?
Y1 O5 C66' C65' 148.1(9) . . . . ?
C64' C65' C66' O5 38.4(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 977125'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H101 N2 O5 Sm'
_chemical_formula_sum            'C66 H101 N2 O5 Sm'
_chemical_formula_weight         1152.84

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'
Sm Sm -0.1638 3.4418 '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 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.8842(10)
_cell_length_b                   20.6892(17)
_cell_length_c                   22.5022(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.478(2)
_cell_angle_gamma                90.00
_cell_volume                     6461.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    15812
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2452
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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 Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30100
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.50
_reflns_number_total             11947
_reflns_number_gt                9743
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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 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)+(0.0145P)²+27.5651P] 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         11947
_refine_ls_number_parameters     683
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.160
_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
Sm1 Sm 0.33666(3) 0.040542(18) 0.247962(16) 0.03263(12) Uani 1 1 d D . .
O1 O 0.2647(4) 0.0393(3) 0.33466(18) 0.0410(13) Uani 1 1 d . . .
O2 O 0.2060(4) 0.0235(3) 0.1870(2) 0.0555(15) Uani 1 1 d . . .
O3 O 0.3820(3) 0.0513(3) 0.1405(2) 0.0389(12) Uani 1 1 d D . .
H3 H 0.3253(15) 0.044(4) 0.1328(16) 0.047 Uiso 1 1 d D . .
O4 O 0.4863(3) 0.0103(2) 0.27554(19) 0.0328(11) Uani 1 1 d . . .
O5 O 0.3252(4) -0.0798(3) 0.2452(3) 0.0574(15) Uani 1 1 d . . .
N1 N 0.2367(4) 0.1479(3) 0.2536(2) 0.0268(12) Uani 1 1 d . . .
N2 N 0.4440(4) 0.1426(3) 0.2378(2) 0.0273(12) Uani 1 1 d . . .
C1 C 0.2364(5) 0.0806(3) 0.3764(3) 0.0313(16) Uani 1 1 d . . .
C2 C 0.2548(5) 0.0672(4) 0.4388(3) 0.0386(18) Uani 1 1 d . . .
C3 C 0.2228(5) 0.1140(4) 0.4782(3) 0.0410(19) Uani 1 1 d . . .
H3A H 0.2366 0.1073 0.5189 0.049 Uiso 1 1 calc R . .
C4 C 0.1724(5) 0.1694(4) 0.4627(3) 0.0370(17) Uani 1 1 d . . .
C5 C 0.1563(5) 0.1801(3) 0.4029(3) 0.0312(16) Uani 1 1 d . . .
H5 H 0.1241 0.2179 0.3904 0.037 Uiso 1 1 calc R . .
C6 C 0.1869(5) 0.1360(4) 0.3604(3) 0.0318(16) Uani 1 1 d . . .
C7 C 0.1561(4) 0.1456(4) 0.2958(3) 0.0322(16) Uani 1 1 d . . .
H7A H 0.1126 0.1104 0.2840 0.039 Uiso 1 1 calc R . .
H7B H 0.1197 0.1861 0.2925 0.039 Uiso 1 1 calc R . .
C8 C 0.1186(5) 0.0501(4) 0.1744(3) 0.0429(19) Uani 1 1 d . . .
C9 C 0.0364(6) 0.0121(4) 0.1590(3) 0.047(2) Uani 1 1 d . . .
C10 C -0.0475(5) 0.0460(4) 0.1425(3) 0.045(2) Uani 1 1 d . . .
H10 H -0.1022 0.0213 0.1321 0.054 Uiso 1 1 calc R . .
C11 C -0.0568(5) 0.1115(4) 0.1401(3) 0.0362(18) Uani 1 1 d . . .
C12 C 0.0249(5) 0.1475(4) 0.1579(3) 0.0361(17) Uani 1 1 d . . .
H12 H 0.0217 0.1929 0.1585 0.043 Uiso 1 1 calc R . .
C13 C 0.1103(5) 0.1167(4) 0.1746(3) 0.0322(16) Uani 1 1 d . . .
C14 C 0.1971(5) 0.1577(4) 0.1916(3) 0.0311(16) Uani 1 1 d . . .
H14A H 0.2483 0.1486 0.1637 0.037 Uiso 1 1 calc R . .
H14B H 0.1794 0.2033 0.1869 0.037 Uiso 1 1 calc R . .
C15 C 0.3004(4) 0.2022(3) 0.2687(3) 0.0271(15) Uani 1 1 d . . .
H15A H 0.3197 0.1992 0.3108 0.033 Uiso 1 1 calc R . .
H15B H 0.2647 0.2427 0.2630 0.033 Uiso 1 1 calc R . .
C16 C 0.3895(4) 0.2039(3) 0.2317(3) 0.0284(15) Uani 1 1 d . . .
H16A H 0.3710 0.2108 0.1899 0.034 Uiso 1 1 calc R . .
H16B H 0.4306 0.2400 0.2446 0.034 Uiso 1 1 calc R . .
C17 C 0.4179(5) 0.0983(3) 0.1031(3) 0.0292(15) Uani 1 1 d . . .
C18 C 0.3922(5) 0.0990(4) 0.0420(3) 0.0339(17) Uani 1 1 d . . .
C19 C 0.4295(5) 0.1498(4) 0.0088(3) 0.0381(18) Uani 1 1 d . . .
H19 H 0.4131 0.1518 -0.0319 0.046 Uiso 1 1 calc R . .
C20 C 0.4891(5) 0.1972(4) 0.0323(3) 0.0370(18) Uani 1 1 d . A .
C21 C 0.5144(5) 0.1929(4) 0.0920(3) 0.0332(16) Uani 1 1 d . . .
H21 H 0.5565 0.2239 0.1087 0.040 Uiso 1 1 calc R . .
C22 C 0.4798(5) 0.1446(3) 0.1276(3) 0.0291(15) Uani 1 1 d . . .
C23 C 0.5182(5) 0.1385(3) 0.1911(3) 0.0315(16) Uani 1 1 d . . .
H23A H 0.5517 0.0969 0.1953 0.038 Uiso 1 1 calc R . .
H23B H 0.5659 0.1726 0.1984 0.038 Uiso 1 1 calc R . .
C24 C 0.5722(4) 0.0336(3) 0.2941(3) 0.0295(15) Uani 1 1 d . . .
C25 C 0.6549(5) -0.0059(3) 0.3018(3) 0.0314(16) Uani 1 1 d . . .
C26 C 0.7404(5) 0.0247(3) 0.3200(3) 0.0316(16) Uani 1 1 d . . .
H26 H 0.7959 -0.0010 0.3243 0.038 Uiso 1 1 calc R . .
C27 C 0.7497(5) 0.0898(4) 0.3323(3) 0.0312(16) Uani 1 1 d . . .
C28 C 0.6668(5) 0.1281(4) 0.3242(3) 0.0324(16) Uani 1 1 d . . .
H28 H 0.6699 0.1728 0.3314 0.039 Uiso 1 1 calc R . .
C29 C 0.5796(5) 0.0997(3) 0.3054(3) 0.0292(15) Uani 1 1 d . . .
C30 C 0.4922(4) 0.1423(3) 0.2989(3) 0.0274(15) Uani 1 1 d . . .
H30A H 0.5112 0.1867 0.3089 0.033 Uiso 1 1 calc R . .
H30B H 0.4450 0.1285 0.3279 0.033 Uiso 1 1 calc R . .
C31 C 0.3050(6) 0.0058(4) 0.4590(3) 0.050(2) Uani 1 1 d . . .
C32 C 0.3186(7) 0.0026(5) 0.5274(3) 0.063(3) Uani 1 1 d . . .
H32A H 0.3616 0.0369 0.5407 0.095 Uiso 1 1 calc R . .
H32B H 0.3460 -0.0389 0.5386 0.095 Uiso 1 1 calc R . .
H32C H 0.2566 0.0078 0.5458 0.095 Uiso 1 1 calc R . .
C33 C 0.4052(6) -0.0003(5) 0.4327(4) 0.062(3) Uani 1 1 d . . .
H33A H 0.3990 -0.0047 0.3899 0.094 Uiso 1 1 calc R . .
H33B H 0.4376 -0.0380 0.4493 0.094 Uiso 1 1 calc R . .
H33C H 0.4426 0.0381 0.4423 0.094 Uiso 1 1 calc R . .
C34 C 0.2405(7) -0.0512(4) 0.4404(4) 0.063(3) Uani 1 1 d . . .
H34A H 0.1803 -0.0488 0.4612 0.095 Uiso 1 1 calc R . .
H34B H 0.2729 -0.0914 0.4502 0.095 Uiso 1 1 calc R . .
H34C H 0.2274 -0.0493 0.3979 0.095 Uiso 1 1 calc R . .
C35 C 0.1367(6) 0.2154(4) 0.5111(3) 0.049(2) Uani 1 1 d . . .
C36 C 0.0830(7) 0.2733(5) 0.4860(4) 0.067(3) Uani 1 1 d . . .
H36A H 0.0648 0.3015 0.5182 0.100 Uiso 1 1 calc R . .
H36B H 0.0256 0.2588 0.4644 0.100 Uiso 1 1 calc R . .
H36C H 0.1243 0.2966 0.4592 0.100 Uiso 1 1 calc R . .
C37 C 0.2213(7) 0.2390(5) 0.5507(4) 0.071(3) Uani 1 1 d . . .
H37A H 0.2548 0.2021 0.5679 0.107 Uiso 1 1 calc R . .
H37B H 0.1971 0.2660 0.5823 0.107 Uiso 1 1 calc R . .
H37C H 0.2654 0.2638 0.5270 0.107 Uiso 1 1 calc R . .
C38 C 0.0672(6) 0.1762(5) 0.5507(4) 0.068(3) Uani 1 1 d . . .
H38A H 0.1000 0.1379 0.5659 0.102 Uiso 1 1 calc R . .
H38B H 0.0108 0.1633 0.5272 0.102 Uiso 1 1 calc R . .
H38C H 0.0474 0.2028 0.5837 0.102 Uiso 1 1 calc R . .
C39 C 0.0381(7) -0.0618(5) 0.1609(4) 0.067(3) Uani 1 1 d . . .
C40 C 0.0655(8) -0.0844(5) 0.2235(5) 0.096(4) Uani 1 1 d . . .
H40A H 0.1243 -0.0630 0.2368 0.144 Uiso 1 1 calc R . .
H40B H 0.0756 -0.1308 0.2233 0.144 Uiso 1 1 calc R . .
H40C H 0.0141 -0.0739 0.2502 0.144 Uiso 1 1 calc R . .
C41 C -0.0619(7) -0.0925(5) 0.1454(5) 0.083(3) Uani 1 1 d . . .
H41A H -0.1096 -0.0754 0.1720 0.125 Uiso 1 1 calc R . .
H41B H -0.0580 -0.1391 0.1500 0.125 Uiso 1 1 calc R . .
H41C H -0.0804 -0.0821 0.1047 0.125 Uiso 1 1 calc R . .
C42 C 0.1097(8) -0.0885(5) 0.1155(5) 0.091(4) Uani 1 1 d . . .
H42A H 0.0863 -0.0789 0.0755 0.137 Uiso 1 1 calc R . .
H42B H 0.1156 -0.1350 0.1204 0.137 Uiso 1 1 calc R . .
H42C H 0.1722 -0.0685 0.1222 0.137 Uiso 1 1 calc R . .
C43 C -0.1498(5) 0.1438(5) 0.1181(3) 0.048(2) Uani 1 1 d . . .
C44 C -0.1514(6) 0.2160(5) 0.1289(4) 0.068(3) Uani 1 1 d . . .
H44A H -0.1358 0.2247 0.1704 0.102 Uiso 1 1 calc R . .
H44B H -0.2150 0.2328 0.1190 0.102 Uiso 1 1 calc R . .
H44C H -0.1043 0.2368 0.1042 0.102 Uiso 1 1 calc R . .
C45 C -0.2376(6) 0.1134(5) 0.1480(4) 0.072(3) Uani 1 1 d . . .
H45A H -0.2395 0.0674 0.1397 0.108 Uiso 1 1 calc R . .
H45B H -0.2962 0.1335 0.1324 0.108 Uiso 1 1 calc R . .
H45C H -0.2325 0.1203 0.1906 0.108 Uiso 1 1 calc R . .
C46 C -0.1606(7) 0.1312(5) 0.0506(3) 0.071(3) Uani 1 1 d . . .
H46A H -0.1069 0.1506 0.0305 0.106 Uiso 1 1 calc R . .
H46B H -0.2205 0.1501 0.0357 0.106 Uiso 1 1 calc R . .
H46C H -0.1614 0.0850 0.0432 0.106 Uiso 1 1 calc R . .
C47 C 0.3269(5) 0.0474(4) 0.0120(3) 0.0435(19) Uani 1 1 d . . .
C48 C 0.3219(7) 0.0556(5) -0.0561(3) 0.073(3) Uani 1 1 d . . .
H48A H 0.2836 0.0210 -0.0737 0.109 Uiso 1 1 calc R . .
H48B H 0.3865 0.0542 -0.0715 0.109 Uiso 1 1 calc R . .
H48C H 0.2925 0.0969 -0.0660 0.109 Uiso 1 1 calc R . .
C49 C 0.3649(6) -0.0213(4) 0.0246(4) 0.055(2) Uani 1 1 d . . .
H49A H 0.3681 -0.0287 0.0672 0.082 Uiso 1 1 calc R . .
H49B H 0.4287 -0.0259 0.0085 0.082 Uiso 1 1 calc R . .
H49C H 0.3218 -0.0527 0.0060 0.082 Uiso 1 1 calc R . .
C50 C 0.2228(6) 0.0556(5) 0.0337(4) 0.060(2) Uani 1 1 d . . .
H50A H 0.2217 0.0487 0.0763 0.091 Uiso 1 1 calc R . .
H50B H 0.1810 0.0244 0.0139 0.091 Uiso 1 1 calc R . .
H50C H 0.2003 0.0990 0.0246 0.091 Uiso 1 1 calc R . .
C51 C 0.5272(5) 0.2516(4) -0.0078(3) 0.0434(19) Uani 1 1 d D . .
C52 C 0.6025(14) 0.2948(10) 0.0225(8) 0.078(3) Uani 0.50 1 d PD A 1
H52A H 0.6612 0.2704 0.0298 0.117 Uiso 0.50 1 calc PR A 1
H52B H 0.5783 0.3103 0.0599 0.117 Uiso 0.50 1 calc PR A 1
H52C H 0.6160 0.3314 -0.0030 0.117 Uiso 0.50 1 calc PR A 1
C52' C 0.5130(16) 0.3154(8) 0.0250(8) 0.078(3) Uani 0.50 1 d PD A 2
H52D H 0.5544 0.3163 0.0604 0.117 Uiso 0.50 1 calc PR A 2
H52E H 0.4463 0.3192 0.0363 0.117 Uiso 0.50 1 calc PR A 2
H52F H 0.5293 0.3511 -0.0007 0.117 Uiso 0.50 1 calc PR A 2
C53 C 0.4449(13) 0.2910(10) -0.0334(9) 0.078(3) Uani 0.50 1 d PD A 1
H53A H 0.4687 0.3201 -0.0635 0.117 Uiso 0.50 1 calc PR A 1
H53B H 0.4160 0.3160 -0.0020 0.117 Uiso 0.50 1 calc PR A 1
H53C H 0.3969 0.2624 -0.0512 0.117 Uiso 0.50 1 calc PR A 1
C53' C 0.4611(15) 0.2629(12) -0.0627(8) 0.078(3) Uani 0.50 1 d PD A 2
H53D H 0.4746 0.3050 -0.0795 0.117 Uiso 0.50 1 calc PR A 2
H53E H 0.3944 0.2611 -0.0511 0.117 Uiso 0.50 1 calc PR A 2
H53F H 0.4727 0.2297 -0.0921 0.117 Uiso 0.50 1 calc PR A 2
C54 C 0.5821(15) 0.2189(10) -0.0596(8) 0.078(3) Uani 0.50 1 d PD A 1
H54A H 0.6195 0.2512 -0.0800 0.117 Uiso 0.50 1 calc PR A 1
H54B H 0.5360 0.1994 -0.0874 0.117 Uiso 0.50 1 calc PR A 1
H54C H 0.6248 0.1858 -0.0435 0.117 Uiso 0.50 1 calc PR A 1
C54' C 0.6267(12) 0.2346(11) -0.0262(9) 0.078(3) Uani 0.50 1 d PD A 2
H54D H 0.6504 0.2678 -0.0526 0.117 Uiso 0.50 1 calc PR A 2
H54E H 0.6254 0.1934 -0.0468 0.117 Uiso 0.50 1 calc PR A 2
H54F H 0.6688 0.2316 0.0087 0.117 Uiso 0.50 1 calc PR A 2
C55 C 0.6518(6) -0.0777(4) 0.2891(3) 0.0413(19) Uani 1 1 d . . .
C56 C 0.7484(6) -0.1121(4) 0.3034(4) 0.062(3) Uani 1 1 d . . .
H56A H 0.7976 -0.0952 0.2778 0.094 Uiso 1 1 calc R . .
H56B H 0.7411 -0.1581 0.2966 0.094 Uiso 1 1 calc R . .
H56C H 0.7670 -0.1045 0.3446 0.094 Uiso 1 1 calc R . .
C57 C 0.6293(6) -0.0888(4) 0.2224(3) 0.056(2) Uani 1 1 d . . .
H57A H 0.5708 -0.0658 0.2109 0.084 Uiso 1 1 calc R . .
H57B H 0.6206 -0.1346 0.2149 0.084 Uiso 1 1 calc R . .
H57C H 0.6824 -0.0728 0.1993 0.084 Uiso 1 1 calc R . .
C58 C 0.5766(6) -0.1105(4) 0.3267(4) 0.054(2) Uani 1 1 d . . .
H58A H 0.5934 -0.1048 0.3685 0.081 Uiso 1 1 calc R . .
H58B H 0.5746 -0.1563 0.3174 0.081 Uiso 1 1 calc R . .
H58C H 0.5139 -0.0915 0.3182 0.081 Uiso 1 1 calc R . .
C59 C 0.8454(5) 0.1204(4) 0.3535(3) 0.0416(19) Uani 1 1 d . . .
C60 C 0.8320(6) 0.1584(5) 0.4113(4) 0.075(3) Uani 1 1 d . . .
H60A H 0.7841 0.1919 0.4046 0.112 Uiso 1 1 calc R . .
H60B H 0.8927 0.1780 0.4237 0.112 Uiso 1 1 calc R . .
H60C H 0.8107 0.1293 0.4421 0.112 Uiso 1 1 calc R . .
C61 C 0.8816(6) 0.1678(5) 0.3072(4) 0.070(3) Uani 1 1 d . . .
H61A H 0.8941 0.1448 0.2706 0.105 Uiso 1 1 calc R . .
H61B H 0.9406 0.1880 0.3219 0.105 Uiso 1 1 calc R . .
H61C H 0.8331 0.2008 0.2996 0.105 Uiso 1 1 calc R . .
C62 C 0.9248(6) 0.0704(5) 0.3646(5) 0.084(3) Uani 1 1 d . . .
H62A H 0.9051 0.0404 0.3951 0.126 Uiso 1 1 calc R . .
H62B H 0.9835 0.0922 0.3776 0.126 Uiso 1 1 calc R . .
H62C H 0.9362 0.0470 0.3281 0.126 Uiso 1 1 calc R . .
C63 C 0.3546(9) -0.1138(5) 0.1935(5) 0.094(3) Uani 1 1 d D . .
H63A H 0.4207 -0.1019 0.1838 0.113 Uiso 1 1 calc R . .
H63B H 0.3120 -0.1031 0.1595 0.113 Uiso 1 1 calc R . .
C64 C 0.3489(9) -0.1838(5) 0.2069(5) 0.094(3) Uani 1 1 d D . .
H64A H 0.2973 -0.2041 0.1829 0.113 Uiso 1 1 calc R . .
H64B H 0.4099 -0.2051 0.1981 0.113 Uiso 1 1 calc R . .
C65 C 0.3289(9) -0.1891(5) 0.2700(5) 0.088(2) Uani 1 1 d D . .
H65A H 0.3854 -0.2067 0.2914 0.106 Uiso 1 1 calc R . .
H65B H 0.2747 -0.2186 0.2756 0.106 Uiso 1 1 calc R . .
C66 C 0.3049(9) -0.1238(5) 0.2947(5) 0.088(2) Uani 1 1 d D . .
H66A H 0.2371 -0.1214 0.3055 0.106 Uiso 1 1 calc R . .
H66B H 0.3455 -0.1138 0.3298 0.106 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
Sm1 O1 2.215(4) . ?
Sm1 O4 2.242(4) . ?
Sm1 O2 2.273(5) . ?
Sm1 O5 2.495(5) . ?
Sm1 O3 2.523(4) . ?
Sm1 N2 2.597(5) . ?
Sm1 N1 2.624(5) . ?
Sm1 H3 2.59(4) . ?
O1 C1 1.337(8) . ?
O2 C8 1.357(8) . ?
O3 C17 1.388(8) . ?
O3 H3 0.818(10) . ?
O4 C24 1.343(7) . ?
O5 C63 1.430(11) . ?
O5 C66 1.471(11) . ?
N1 C15 1.463(8) . ?
N1 C7 1.488(7) . ?
N1 C14 1.498(7) . ?
N2 C16 1.482(8) . ?
N2 C23 1.493(8) . ?
N2 C30 1.513(7) . ?
C1 C6 1.378(9) . ?
C1 C2 1.446(9) . ?
C2 C3 1.394(10) . ?
C2 C31 1.514(11) . ?
C3 C4 1.383(10) . ?
C3 H3A 0.9400 . ?
C4 C5 1.377(9) . ?
C4 C35 1.539(10) . ?
C5 C6 1.396(9) . ?
C5 H5 0.9400 . ?
C6 C7 1.518(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C13 1.384(10) . ?
C8 C9 1.420(10) . ?
C9 C10 1.400(11) . ?
C9 C39 1.531(12) . ?
C10 C11 1.363(11) . ?
C10 H10 0.9400 . ?
C11 C12 1.407(9) . ?
C11 C43 1.526(9) . ?
C12 C13 1.389(9) . ?
C12 H12 0.9400 . ?
C13 C14 1.515(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.510(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C22 1.391(9) . ?
C17 C18 1.411(9) . ?
C18 C19 1.397(10) . ?
C18 C47 1.544(10) . ?
C19 C20 1.380(10) . ?
C19 H19 0.9400 . ?
C20 C21 1.382(9) . ?
C20 C51 1.544(10) . ?
C21 C22 1.375(9) . ?
C21 H21 0.9400 . ?
C22 C23 1.518(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C29 1.394(9) . ?
C24 C25 1.417(9) . ?
C25 C26 1.397(9) . ?
C25 C55 1.515(10) . ?
C26 C27 1.379(9) . ?
C26 H26 0.9400 . ?
C27 C28 1.406(9) . ?
C27 C59 1.536(9) . ?
C28 C29 1.402(9) . ?
C28 H28 0.9400 . ?
C29 C30 1.503(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C34 1.532(12) . ?
C31 C33 1.532(11) . ?
C31 C32 1.547(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 C36 1.512(12) . ?
C35 C37 1.535(11) . ?
C35 C38 1.559(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 C40 1.523(12) . ?
C39 C42 1.545(13) . ?
C39 C41 1.558(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 C44 1.514(12) . ?
C43 C45 1.541(11) . ?
C43 C46 1.544(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C49 1.540(11) . ?
C47 C48 1.543(10) . ?
C47 C50 1.547(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C54' 1.494(15) . ?
C51 C53 1.507(15) . ?
C51 C52 1.524(15) . ?
C51 C52' 1.529(15) . ?
C51 C53' 1.537(15) . ?
C51 C54 1.562(15) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52' H52D 0.9700 . ?
C52' H52E 0.9700 . ?
C52' H52F 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C53' H53D 0.9700 . ?
C53' H53E 0.9700 . ?
C53' H53F 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C54' H54D 0.9700 . ?
C54' H54E 0.9700 . ?
C54' H54F 0.9700 . ?
C55 C58 1.520(11) . ?
C55 C57 1.543(9) . ?
C55 C56 1.544(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 C61 1.526(11) . ?
C59 C62 1.526(11) . ?
C59 C60 1.536(11) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 C64 1.481(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 C65 1.459(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 C66 1.501(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 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
O1 Sm1 O4 100.87(17) . . ?
O1 Sm1 O2 99.1(2) . . ?
O4 Sm1 O2 147.46(18) . . ?
O1 Sm1 O5 88.9(2) . . ?
O4 Sm1 O5 77.67(17) . . ?
O2 Sm1 O5 77.33(19) . . ?
O1 Sm1 O3 166.94(17) . . ?
O4 Sm1 O3 92.17(16) . . ?
O2 Sm1 O3 69.56(18) . . ?
O5 Sm1 O3 94.71(19) . . ?
O1 Sm1 N2 111.07(18) . . ?
O4 Sm1 N2 73.81(16) . . ?
O2 Sm1 N2 121.61(18) . . ?
O5 Sm1 N2 147.67(18) . . ?
O3 Sm1 N2 71.70(16) . . ?
O1 Sm1 N1 73.53(17) . . ?
O4 Sm1 N1 135.25(16) . . ?
O2 Sm1 N1 75.28(17) . . ?
O5 Sm1 N1 144.34(17) . . ?
O3 Sm1 N1 96.66(16) . . ?
N2 Sm1 N1 67.76(16) . . ?
O1 Sm1 H3 149.7(5) . . ?
O4 Sm1 H3 108.4(9) . . ?
O2 Sm1 H3 51.2(4) . . ?
O5 Sm1 H3 89.9(17) . . ?
O3 Sm1 H3 18.3(3) . . ?
N2 Sm1 H3 85.0(12) . . ?
N1 Sm1 H3 90.5(17) . . ?
C1 O1 Sm1 139.4(5) . . ?
C8 O2 Sm1 139.4(5) . . ?
C17 O3 Sm1 138.3(4) . . ?
C17 O3 H3 111(4) . . ?
Sm1 O3 H3 86(3) . . ?
C24 O4 Sm1 142.7(4) . . ?
C63 O5 C66 112.0(7) . . ?
C63 O5 Sm1 119.5(5) . . ?
C66 O5 Sm1 127.8(5) . . ?
C15 N1 C7 109.6(5) . . ?
C15 N1 C14 108.5(5) . . ?
C7 N1 C14 109.6(5) . . ?
C15 N1 Sm1 110.1(4) . . ?
C7 N1 Sm1 114.3(4) . . ?
C14 N1 Sm1 104.6(4) . . ?
C16 N2 C23 110.1(5) . . ?
C16 N2 C30 107.4(5) . . ?
C23 N2 C30 109.9(5) . . ?
C16 N2 Sm1 114.3(4) . . ?
C23 N2 Sm1 115.1(4) . . ?
C30 N2 Sm1 99.2(4) . . ?
O1 C1 C6 120.0(6) . . ?
O1 C1 C2 120.7(6) . . ?
C6 C1 C2 119.2(6) . . ?
C3 C2 C1 115.6(7) . . ?
C3 C2 C31 122.9(6) . . ?
C1 C2 C31 121.5(6) . . ?
C4 C3 C2 125.7(7) . . ?
C4 C3 H3A 117.2 . . ?
C2 C3 H3A 117.2 . . ?
C5 C4 C3 116.6(6) . . ?
C5 C4 C35 123.1(7) . . ?
C3 C4 C35 120.3(6) . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 121.5(6) . . ?
C1 C6 C7 119.1(6) . . ?
C5 C6 C7 119.1(6) . . ?
N1 C7 C6 114.7(5) . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O2 C8 C13 118.5(6) . . ?
O2 C8 C9 122.4(7) . . ?
C13 C8 C9 119.0(7) . . ?
C10 C9 C8 116.5(8) . . ?
C10 C9 C39 121.2(7) . . ?
C8 C9 C39 122.3(7) . . ?
C11 C10 C9 125.8(7) . . ?
C11 C10 H10 117.1 . . ?
C9 C10 H10 117.1 . . ?
C10 C11 C12 116.2(7) . . ?
C10 C11 C43 121.8(7) . . ?
C12 C11 C43 122.1(7) . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C8 C13 C12 121.8(7) . . ?
C8 C13 C14 119.5(6) . . ?
C12 C13 C14 118.7(7) . . ?
N1 C14 C13 115.5(5) . . ?
N1 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
N1 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N1 C15 C16 112.9(5) . . ?
N1 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N2 C16 C15 110.6(5) . . ?
N2 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O3 C17 C22 117.9(6) . . ?
O3 C17 C18 120.8(6) . . ?
C22 C17 C18 121.3(6) . . ?
C19 C18 C17 116.0(6) . . ?
C19 C18 C47 120.6(6) . . ?
C17 C18 C47 123.4(6) . . ?
C20 C19 C18 123.9(6) . . ?
C20 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C19 C20 C21 117.4(7) . . ?
C19 C20 C51 120.3(6) . . ?
C21 C20 C51 122.3(7) . . ?
C22 C21 C20 122.1(7) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C17 119.3(6) . . ?
C21 C22 C23 119.4(6) . . ?
C17 C22 C23 121.0(6) . . ?
N2 C23 C22 115.2(5) . . ?
N2 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
N2 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
O4 C24 C29 118.0(6) . . ?
O4 C24 C25 122.8(6) . . ?
C29 C24 C25 119.2(6) . . ?
C26 C25 C24 117.0(6) . . ?
C26 C25 C55 121.4(6) . . ?
C24 C25 C55 121.6(6) . . ?
C27 C26 C25 125.2(6) . . ?
C27 C26 H26 117.4 . . ?
C25 C26 H26 117.4 . . ?
C26 C27 C28 116.9(6) . . ?
C26 C27 C59 122.7(6) . . ?
C28 C27 C59 120.5(7) . . ?
C29 C28 C27 120.1(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C24 C29 C28 121.7(6) . . ?
C24 C29 C30 120.2(6) . . ?
C28 C29 C30 118.2(6) . . ?
C29 C30 N2 115.3(5) . . ?
C29 C30 H30A 108.5 . . ?
N2 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
N2 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C2 C31 C34 107.6(7) . . ?
C2 C31 C33 111.6(7) . . ?
C34 C31 C33 111.3(7) . . ?
C2 C31 C32 112.2(7) . . ?
C34 C31 C32 107.2(7) . . ?
C33 C31 C32 107.0(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 109.2(8) . . ?
C36 C35 C4 112.9(6) . . ?
C37 C35 C4 110.6(7) . . ?
C36 C35 C38 108.7(7) . . ?
C37 C35 C38 108.0(7) . . ?
C4 C35 C38 107.3(7) . . ?
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 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C9 109.6(8) . . ?
C40 C39 C42 110.5(9) . . ?
C9 C39 C42 110.5(8) . . ?
C40 C39 C41 106.3(8) . . ?
C9 C39 C41 112.8(8) . . ?
C42 C39 C41 107.0(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C11 113.2(6) . . ?
C44 C43 C45 108.5(7) . . ?
C11 C43 C45 110.7(7) . . ?
C44 C43 C46 108.8(8) . . ?
C11 C43 C46 107.8(6) . . ?
C45 C43 C46 107.6(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 106.9(7) . . ?
C49 C47 C18 111.3(6) . . ?
C48 C47 C18 111.6(6) . . ?
C49 C47 C50 111.2(7) . . ?
C48 C47 C50 106.5(7) . . ?
C18 C47 C50 109.2(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54' C51 C53 136.0(12) . . ?
C54' C51 C52 68.5(12) . . ?
C53 C51 C52 111.0(13) . . ?
C54' C51 C52' 118.0(13) . . ?
C53 C51 C52' 67.1(12) . . ?
C52 C51 C52' 51.1(11) . . ?
C54' C51 C53' 110.5(12) . . ?
C53 C51 C53' 34.9(11) . . ?
C52 C51 C53' 131.2(12) . . ?
C52' C51 C53' 100.1(13) . . ?
C54' C51 C20 108.9(9) . . ?
C53 C51 C20 110.5(10) . . ?
C52 C51 C20 114.0(8) . . ?
C52' C51 C20 107.2(8) . . ?
C53' C51 C20 112.0(10) . . ?
C54' C51 C54 38.7(10) . . ?
C53 C51 C54 109.2(12) . . ?
C52 C51 C54 104.2(12) . . ?
C52' C51 C54 143.7(12) . . ?
C53' C51 C54 76.1(12) . . ?
C20 C51 C54 107.6(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C51 C52' H52D 109.5 . . ?
C51 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C51 C53' H53D 109.5 . . ?
C51 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C51 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
C51 C54' H54D 109.5 . . ?
C51 C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C51 C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C25 C55 C58 110.5(6) . . ?
C25 C55 C57 109.4(6) . . ?
C58 C55 C57 110.6(7) . . ?
C25 C55 C56 113.0(7) . . ?
C58 C55 C56 106.5(7) . . ?
C57 C55 C56 106.7(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C62 107.3(7) . . ?
C61 C59 C60 107.4(8) . . ?
C62 C59 C60 108.1(7) . . ?
C61 C59 C27 110.5(6) . . ?
C62 C59 C27 112.8(7) . . ?
C60 C59 C27 110.5(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O5 C63 C64 107.3(9) . . ?
O5 C63 H63A 110.2 . . ?
C64 C63 H63A 110.2 . . ?
O5 C63 H63B 110.2 . . ?
C64 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C65 C64 C63 106.5(9) . . ?
C65 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
C65 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
C64 C65 C66 110.0(9) . . ?
C64 C65 H65A 109.7 . . ?
C66 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
C66 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
O5 C66 C65 103.2(8) . . ?
O5 C66 H66A 111.1 . . ?
C65 C66 H66A 111.1 . . ?
O5 C66 H66B 111.1 . . ?
C65 C66 H66B 111.1 . . ?
H66A C66 H66B 109.1 . . ?

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
O4 Sm1 O1 C1 101.5(6) . . . . ?
O2 Sm1 O1 C1 -104.3(6) . . . . ?
O5 Sm1 O1 C1 178.8(7) . . . . ?
O3 Sm1 O1 C1 -75.0(11) . . . . ?
N2 Sm1 O1 C1 24.8(7) . . . . ?
N1 Sm1 O1 C1 -32.7(6) . . . . ?
O1 Sm1 O2 C8 56.8(8) . . . . ?
O4 Sm1 O2 C8 -175.9(6) . . . . ?
O5 Sm1 O2 C8 143.5(8) . . . . ?
O3 Sm1 O2 C8 -116.5(8) . . . . ?
N2 Sm1 O2 C8 -65.0(8) . . . . ?
N1 Sm1 O2 C8 -13.4(7) . . . . ?
O1 Sm1 O3 C17 87.5(10) . . . . ?
O4 Sm1 O3 C17 -89.2(6) . . . . ?
O2 Sm1 O3 C17 118.4(6) . . . . ?
O5 Sm1 O3 C17 -167.0(6) . . . . ?
N2 Sm1 O3 C17 -17.0(6) . . . . ?
N1 Sm1 O3 C17 46.9(6) . . . . ?
O1 Sm1 O4 C24 -89.7(6) . . . . ?
O2 Sm1 O4 C24 143.4(6) . . . . ?
O5 Sm1 O4 C24 -176.1(7) . . . . ?
O3 Sm1 O4 C24 89.6(6) . . . . ?
N2 Sm1 O4 C24 19.3(6) . . . . ?
N1 Sm1 O4 C24 -12.2(7) . . . . ?
O1 Sm1 O5 C63 174.6(7) . . . . ?
O4 Sm1 O5 C63 -84.0(7) . . . . ?
O2 Sm1 O5 C63 75.0(7) . . . . ?
O3 Sm1 O5 C63 7.2(7) . . . . ?
N2 Sm1 O5 C63 -55.5(8) . . . . ?
N1 Sm1 O5 C63 115.5(7) . . . . ?
O1 Sm1 O5 C66 -15.6(7) . . . . ?
O4 Sm1 O5 C66 85.8(7) . . . . ?
O2 Sm1 O5 C66 -115.2(7) . . . . ?
O3 Sm1 O5 C66 176.9(7) . . . . ?
N2 Sm1 O5 C66 114.3(7) . . . . ?
N1 Sm1 O5 C66 -74.7(8) . . . . ?
O1 Sm1 N1 C15 101.8(4) . . . . ?
O4 Sm1 N1 C15 12.9(5) . . . . ?
O2 Sm1 N1 C15 -153.8(4) . . . . ?
O5 Sm1 N1 C15 165.3(4) . . . . ?
O3 Sm1 N1 C15 -87.0(4) . . . . ?
N2 Sm1 N1 C15 -19.9(4) . . . . ?
O1 Sm1 N1 C7 -22.0(4) . . . . ?
O4 Sm1 N1 C7 -110.9(4) . . . . ?
O2 Sm1 N1 C7 82.4(4) . . . . ?
O5 Sm1 N1 C7 41.5(5) . . . . ?
O3 Sm1 N1 C7 149.2(4) . . . . ?
N2 Sm1 N1 C7 -143.7(4) . . . . ?
O1 Sm1 N1 C14 -141.8(4) . . . . ?
O4 Sm1 N1 C14 129.3(4) . . . . ?
O2 Sm1 N1 C14 -37.4(4) . . . . ?
O5 Sm1 N1 C14 -78.3(5) . . . . ?
O3 Sm1 N1 C14 29.4(4) . . . . ?
N2 Sm1 N1 C14 96.5(4) . . . . ?
O1 Sm1 N2 C16 -69.5(4) . . . . ?
O4 Sm1 N2 C16 -165.2(4) . . . . ?
O2 Sm1 N2 C16 46.4(4) . . . . ?
O5 Sm1 N2 C16 165.8(4) . . . . ?
O3 Sm1 N2 C16 96.9(4) . . . . ?
N1 Sm1 N2 C16 -8.6(4) . . . . ?
O1 Sm1 N2 C23 161.6(4) . . . . ?
O4 Sm1 N2 C23 65.9(4) . . . . ?
O2 Sm1 N2 C23 -82.5(4) . . . . ?
O5 Sm1 N2 C23 36.9(6) . . . . ?
O3 Sm1 N2 C23 -32.0(4) . . . . ?
N1 Sm1 N2 C23 -137.5(4) . . . . ?
O1 Sm1 N2 C30 44.4(4) . . . . ?
O4 Sm1 N2 C30 -51.3(3) . . . . ?
O2 Sm1 N2 C30 160.3(3) . . . . ?
O5 Sm1 N2 C30 -80.3(5) . . . . ?
O3 Sm1 N2 C30 -149.2(4) . . . . ?
N1 Sm1 N2 C30 105.3(4) . . . . ?
Sm1 O1 C1 C6 46.5(10) . . . . ?
Sm1 O1 C1 C2 -135.1(6) . . . . ?
O1 C1 C2 C3 179.4(6) . . . . ?
C6 C1 C2 C3 -2.1(10) . . . . ?
O1 C1 C2 C31 -1.1(11) . . . . ?
C6 C1 C2 C31 177.3(7) . . . . ?
C1 C2 C3 C4 2.9(11) . . . . ?
C31 C2 C3 C4 -176.6(7) . . . . ?
C2 C3 C4 C5 -2.8(12) . . . . ?
C2 C3 C4 C35 176.9(7) . . . . ?
C3 C4 C5 C6 2.0(10) . . . . ?
C35 C4 C5 C6 -177.7(7) . . . . ?
O1 C1 C6 C5 -180.0(6) . . . . ?
C2 C1 C6 C5 1.6(10) . . . . ?
O1 C1 C6 C7 6.4(10) . . . . ?
C2 C1 C6 C7 -172.0(6) . . . . ?
C4 C5 C6 C1 -1.5(11) . . . . ?
C4 C5 C6 C7 172.1(6) . . . . ?
C15 N1 C7 C6 -61.0(7) . . . . ?
C14 N1 C7 C6 -179.9(6) . . . . ?
Sm1 N1 C7 C6 63.1(6) . . . . ?
C1 C6 C7 N1 -60.8(9) . . . . ?
C5 C6 C7 N1 125.5(7) . . . . ?
Sm1 O2 C8 C13 37.2(11) . . . . ?
Sm1 O2 C8 C9 -144.9(6) . . . . ?
O2 C8 C9 C10 -175.1(7) . . . . ?
C13 C8 C9 C10 2.8(11) . . . . ?
O2 C8 C9 C39 5.4(12) . . . . ?
C13 C8 C9 C39 -176.7(7) . . . . ?
C8 C9 C10 C11 -0.3(12) . . . . ?
C39 C9 C10 C11 179.2(8) . . . . ?
C9 C10 C11 C12 -2.2(11) . . . . ?
C9 C10 C11 C43 176.4(7) . . . . ?
C10 C11 C12 C13 2.3(10) . . . . ?
C43 C11 C12 C13 -176.4(6) . . . . ?
O2 C8 C13 C12 175.3(6) . . . . ?
C9 C8 C13 C12 -2.7(11) . . . . ?
O2 C8 C13 C14 -2.8(10) . . . . ?
C9 C8 C13 C14 179.3(6) . . . . ?
C11 C12 C13 C8 0.1(10) . . . . ?
C11 C12 C13 C14 178.2(6) . . . . ?
C15 N1 C14 C13 -164.1(6) . . . . ?
C7 N1 C14 C13 -44.5(8) . . . . ?
Sm1 N1 C14 C13 78.4(6) . . . . ?
C8 C13 C14 N1 -61.8(8) . . . . ?
C12 C13 C14 N1 120.1(7) . . . . ?
C7 N1 C15 C16 174.2(5) . . . . ?
C14 N1 C15 C16 -66.2(7) . . . . ?
Sm1 N1 C15 C16 47.7(6) . . . . ?
C23 N2 C16 C15 166.9(5) . . . . ?
C30 N2 C16 C15 -73.4(6) . . . . ?
Sm1 N2 C16 C15 35.6(6) . . . . ?
N1 C15 C16 N2 -57.1(7) . . . . ?
Sm1 O3 C17 C22 31.3(10) . . . . ?
Sm1 O3 C17 C18 -148.7(5) . . . . ?
O3 C17 C18 C19 177.7(6) . . . . ?
C22 C17 C18 C19 -2.3(10) . . . . ?
O3 C17 C18 C47 -2.4(11) . . . . ?
C22 C17 C18 C47 177.7(7) . . . . ?
C17 C18 C19 C20 0.7(11) . . . . ?
C47 C18 C19 C20 -179.3(7) . . . . ?
C18 C19 C20 C21 1.4(12) . . . . ?
C18 C19 C20 C51 179.9(7) . . . . ?
C19 C20 C21 C22 -1.9(11) . . . . ?
C51 C20 C21 C22 179.6(7) . . . . ?
C20 C21 C22 C17 0.4(11) . . . . ?
C20 C21 C22 C23 173.7(6) . . . . ?
O3 C17 C22 C21 -178.1(6) . . . . ?
C18 C17 C22 C21 1.8(10) . . . . ?
O3 C17 C22 C23 8.6(10) . . . . ?
C18 C17 C22 C23 -171.4(6) . . . . ?
C16 N2 C23 C22 -56.4(7) . . . . ?
C30 N2 C23 C22 -174.5(6) . . . . ?
Sm1 N2 C23 C22 74.6(6) . . . . ?
C21 C22 C23 N2 122.0(7) . . . . ?
C17 C22 C23 N2 -64.7(9) . . . . ?
Sm1 O4 C24 C29 5.3(10) . . . . ?
Sm1 O4 C24 C25 -173.7(5) . . . . ?
O4 C24 C25 C26 178.5(6) . . . . ?
C29 C24 C25 C26 -0.5(9) . . . . ?
O4 C24 C25 C55 0.2(10) . . . . ?
C29 C24 C25 C55 -178.7(6) . . . . ?
C24 C25 C26 C27 1.5(10) . . . . ?
C55 C25 C26 C27 179.7(6) . . . . ?
C25 C26 C27 C28 -1.7(10) . . . . ?
C25 C26 C27 C59 178.6(6) . . . . ?
C26 C27 C28 C29 1.0(9) . . . . ?
C59 C27 C28 C29 -179.4(6) . . . . ?
O4 C24 C29 C28 -179.2(5) . . . . ?
C25 C24 C29 C28 -0.1(9) . . . . ?
O4 C24 C29 C30 2.4(9) . . . . ?
C25 C24 C29 C30 -178.6(5) . . . . ?
C27 C28 C29 C24 -0.1(9) . . . . ?
C27 C28 C29 C30 178.4(6) . . . . ?
C24 C29 C30 N2 -58.8(8) . . . . ?
C28 C29 C30 N2 122.7(6) . . . . ?
C16 N2 C30 C29 -156.6(5) . . . . ?
C23 N2 C30 C29 -36.8(7) . . . . ?
Sm1 N2 C30 C29 84.2(5) . . . . ?
C3 C2 C31 C34 115.9(8) . . . . ?
C1 C2 C31 C34 -63.5(9) . . . . ?
C3 C2 C31 C33 -121.8(8) . . . . ?
C1 C2 C31 C33 58.8(10) . . . . ?
C3 C2 C31 C32 -1.7(11) . . . . ?
C1 C2 C31 C32 178.9(7) . . . . ?
C5 C4 C35 C36 -0.3(11) . . . . ?
C3 C4 C35 C36 -179.9(7) . . . . ?
C5 C4 C35 C37 -122.9(8) . . . . ?
C3 C4 C35 C37 57.4(10) . . . . ?
C5 C4 C35 C38 119.5(8) . . . . ?
C3 C4 C35 C38 -60.2(9) . . . . ?
C10 C9 C39 C40 -120.7(9) . . . . ?
C8 C9 C39 C40 58.7(11) . . . . ?
C10 C9 C39 C42 117.2(9) . . . . ?
C8 C9 C39 C42 -63.3(10) . . . . ?
C10 C9 C39 C41 -2.5(12) . . . . ?
C8 C9 C39 C41 176.9(8) . . . . ?
C10 C11 C43 C44 170.1(7) . . . . ?
C12 C11 C43 C44 -11.4(10) . . . . ?
C10 C11 C43 C45 48.0(10) . . . . ?
C12 C11 C43 C45 -133.4(7) . . . . ?
C10 C11 C43 C46 -69.5(10) . . . . ?
C12 C11 C43 C46 109.1(8) . . . . ?
C19 C18 C47 C49 126.6(7) . . . . ?
C17 C18 C47 C49 -53.4(9) . . . . ?
C19 C18 C47 C48 7.2(11) . . . . ?
C17 C18 C47 C48 -172.7(7) . . . . ?
C19 C18 C47 C50 -110.3(8) . . . . ?
C17 C18 C47 C50 69.8(9) . . . . ?
C19 C20 C51 C54' -97.9(12) . . . . ?
C21 C20 C51 C54' 80.5(13) . . . . ?
C19 C20 C51 C53 62.0(13) . . . . ?
C21 C20 C51 C53 -119.5(12) . . . . ?
C19 C20 C51 C52 -172.2(12) . . . . ?
C21 C20 C51 C52 6.3(14) . . . . ?
C19 C20 C51 C52' 133.4(11) . . . . ?
C21 C20 C51 C52' -48.1(12) . . . . ?
C19 C20 C51 C53' 24.6(14) . . . . ?
C21 C20 C51 C53' -157.0(12) . . . . ?
C19 C20 C51 C54 -57.1(12) . . . . ?
C21 C20 C51 C54 121.3(11) . . . . ?
C26 C25 C55 C58 124.0(7) . . . . ?
C24 C25 C55 C58 -57.9(8) . . . . ?
C26 C25 C55 C57 -114.0(7) . . . . ?
C24 C25 C55 C57 64.1(9) . . . . ?
C26 C25 C55 C56 4.7(10) . . . . ?
C24 C25 C55 C56 -177.1(6) . . . . ?
C26 C27 C59 C61 115.0(8) . . . . ?
C28 C27 C59 C61 -64.6(9) . . . . ?
C26 C27 C59 C62 -5.1(10) . . . . ?
C28 C27 C59 C62 175.2(7) . . . . ?
C26 C27 C59 C60 -126.3(8) . . . . ?
C28 C27 C59 C60 54.0(9) . . . . ?
C66 O5 C63 C64 3.2(13) . . . . ?
Sm1 O5 C63 C64 174.5(7) . . . . ?
O5 C63 C64 C65 -7.9(13) . . . . ?
C63 C64 C65 C66 9.7(14) . . . . ?
C63 O5 C66 C65 2.6(12) . . . . ?
Sm1 O5 C66 C65 -167.8(6) . . . . ?
C64 C65 C66 O5 -7.6(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.212
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 977126'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H101 N2 Nd O5, C4 H8 O'
_chemical_formula_sum            'C70 H109 N2 Nd O6'
_chemical_formula_weight         1218.83

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'
Nd Nd -0.1943 3.0179 '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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   11.5700(9)
_cell_length_b                   13.0084(9)
_cell_length_c                   24.217(2)
_cell_angle_alpha                80.278(5)
_cell_angle_beta                 84.826(5)
_cell_angle_gamma                74.115(5)
_cell_volume                     3451.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    14717
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1302
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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 Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29331
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.50
_reflns_number_total             12723
_reflns_number_gt                10942
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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 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)+(0.0764P)²+2.2610P] 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         12723
_refine_ls_number_parameters     661
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1606
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.101
_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
Nd1 Nd 0.429409(19) 0.108621(19) 0.759107(10) 0.03551(11) Uani 1 1 d . . .
O1 O 0.2921(3) 0.2677(3) 0.72440(13) 0.0404(7) Uani 1 1 d . . .
O2 O 0.4622(3) -0.0004(3) 0.69558(14) 0.0449(8) Uani 1 1 d . . .
O3 O 0.4819(3) -0.0183(2) 0.83558(13) 0.0373(7) Uani 1 1 d . . .
O4 O 0.4104(3) 0.2722(3) 0.81432(15) 0.0413(8) Uani 1 1 d D . .
H4 H 0.355(5) 0.301(6) 0.793(3) 0.11(3) Uiso 1 1 d D . .
O5 O 0.2314(3) 0.0679(3) 0.79378(18) 0.0637(11) Uani 1 1 d . . .
O6 O 1.0388(18) 0.7604(18) 0.6684(9) 0.184(4) Uiso 0.50 1 d PD A 1
O6' O 0.9490(19) 0.9115(17) 0.6971(9) 0.184(4) Uiso 0.50 1 d PD B 2
N1 N 0.5454(3) 0.1989(3) 0.67363(16) 0.0336(8) Uani 1 1 d . . .
N2 N 0.6417(3) 0.1173(3) 0.78572(15) 0.0317(8) Uani 1 1 d . . .
C1 C 0.2757(4) 0.3384(4) 0.6769(2) 0.0374(10) Uani 1 1 d . . .
C2 C 0.1603(4) 0.3878(4) 0.6540(2) 0.0422(11) Uani 1 1 d . . .
C3 C 0.1532(4) 0.4630(4) 0.6056(2) 0.0488(12) Uani 1 1 d . . .
H3 H 0.0770 0.4956 0.5909 0.059 Uiso 1 1 calc R . .
C4 C 0.2519(4) 0.4932(4) 0.5772(2) 0.0487(12) Uani 1 1 d . . .
C5 C 0.3637(4) 0.4422(4) 0.5997(2) 0.0456(12) Uani 1 1 d . . .
H5 H 0.4325 0.4597 0.5814 0.055 Uiso 1 1 calc R . .
C6 C 0.3766(4) 0.3674(4) 0.6476(2) 0.0376(10) Uani 1 1 d . . .
C7 C 0.5002(4) 0.3185(4) 0.6704(2) 0.0389(10) Uani 1 1 d . . .
H7A H 0.5573 0.3519 0.6467 0.047 Uiso 1 1 calc R . .
H7B H 0.4990 0.3369 0.7081 0.047 Uiso 1 1 calc R . .
C8 C 0.5349(4) -0.0303(4) 0.6512(2) 0.0404(11) Uani 1 1 d . . .
C9 C 0.5708(4) -0.1378(4) 0.6396(2) 0.0448(12) Uani 1 1 d . . .
C10 C 0.6428(5) -0.1579(5) 0.5907(2) 0.0535(14) Uani 1 1 d . . .
H10 H 0.6667 -0.2294 0.5830 0.064 Uiso 1 1 calc R . .
C11 C 0.6811(4) -0.0794(4) 0.5526(2) 0.0467(12) Uani 1 1 d . . .
C12 C 0.6439(4) 0.0259(4) 0.5661(2) 0.0465(12) Uani 1 1 d . . .
H12 H 0.6687 0.0813 0.5420 0.056 Uiso 1 1 calc R . .
C13 C 0.5721(4) 0.0512(4) 0.6134(2) 0.0405(11) Uani 1 1 d . . .
C14 C 0.5223(4) 0.1677(4) 0.6201(2) 0.0404(11) Uani 1 1 d . . .
H14A H 0.5556 0.2115 0.5891 0.048 Uiso 1 1 calc R . .
H14B H 0.4350 0.1866 0.6163 0.048 Uiso 1 1 calc R . .
C15 C 0.6748(4) 0.1655(4) 0.6832(2) 0.0377(10) Uani 1 1 d . . .
H15A H 0.7158 0.2081 0.6549 0.045 Uiso 1 1 calc R . .
H15B H 0.7067 0.0893 0.6787 0.045 Uiso 1 1 calc R . .
C16 C 0.7018(4) 0.1801(4) 0.74091(19) 0.0359(10) Uani 1 1 d . . .
H16A H 0.7889 0.1565 0.7452 0.043 Uiso 1 1 calc R . .
H16B H 0.6744 0.2569 0.7447 0.043 Uiso 1 1 calc R . .
C17 C 0.5757(4) -0.0728(4) 0.8668(2) 0.0351(10) Uani 1 1 d . . .
C18 C 0.5646(4) -0.1321(3) 0.92040(19) 0.0326(9) Uani 1 1 d . . .
C19 C 0.6689(4) -0.1808(3) 0.9496(2) 0.0357(10) Uani 1 1 d . . .
H19 H 0.6608 -0.2190 0.9857 0.043 Uiso 1 1 calc R . .
C20 C 0.7841(4) -0.1768(3) 0.9291(2) 0.0355(10) Uani 1 1 d . . .
C21 C 0.7928(4) -0.1188(3) 0.8756(2) 0.0356(10) Uani 1 1 d . . .
H21 H 0.8688 -0.1140 0.8600 0.043 Uiso 1 1 calc R . .
C22 C 0.6923(4) -0.0684(3) 0.84515(19) 0.0338(9) Uani 1 1 d . . .
C23 C 0.7049(4) -0.0016(3) 0.7885(2) 0.0349(10) Uani 1 1 d . . .
H23A H 0.7906 -0.0093 0.7788 0.042 Uiso 1 1 calc R . .
H23B H 0.6726 -0.0306 0.7603 0.042 Uiso 1 1 calc R . .
C24 C 0.4820(4) 0.3299(4) 0.83153(19) 0.0346(10) Uani 1 1 d . . .
C25 C 0.4379(4) 0.4387(4) 0.8398(2) 0.0370(10) Uani 1 1 d . . .
C26 C 0.5189(4) 0.4845(4) 0.8593(2) 0.0430(11) Uani 1 1 d . . .
H26 H 0.4919 0.5573 0.8647 0.052 Uiso 1 1 calc R . .
C27 C 0.6370(4) 0.4295(4) 0.8715(2) 0.0397(11) Uani 1 1 d . . .
C28 C 0.6753(4) 0.3220(4) 0.8626(2) 0.0383(10) Uani 1 1 d . . .
H28 H 0.7549 0.2827 0.8700 0.046 Uiso 1 1 calc R . .
C29 C 0.5997(4) 0.2715(4) 0.84328(19) 0.0358(10) Uani 1 1 d . . .
C30 C 0.6452(4) 0.1516(3) 0.84088(19) 0.0356(10) Uani 1 1 d . . .
H30A H 0.7286 0.1274 0.8525 0.043 Uiso 1 1 calc R . .
H30B H 0.5976 0.1139 0.8684 0.043 Uiso 1 1 calc R . .
C31 C 0.0466(4) 0.3585(5) 0.6822(2) 0.0564(15) Uani 1 1 d . . .
C32 C 0.0263(5) 0.3875(6) 0.7419(3) 0.076(2) Uani 1 1 d . . .
H32A H -0.0364 0.3574 0.7617 0.113 Uiso 1 1 calc R . .
H32B H 0.0023 0.4655 0.7399 0.113 Uiso 1 1 calc R . .
H32C H 0.1003 0.3580 0.7616 0.113 Uiso 1 1 calc R . .
C33 C -0.0670(5) 0.4204(6) 0.6507(3) 0.081(2) Uani 1 1 d . . .
H33A H -0.0588 0.4023 0.6130 0.121 Uiso 1 1 calc R . .
H33B H -0.0776 0.4975 0.6488 0.121 Uiso 1 1 calc R . .
H33C H -0.1363 0.4005 0.6704 0.121 Uiso 1 1 calc R . .
C34 C 0.0597(5) 0.2387(5) 0.6821(3) 0.0677(17) Uani 1 1 d . . .
H34A H -0.0074 0.2180 0.7036 0.102 Uiso 1 1 calc R . .
H34B H 0.1344 0.1966 0.6988 0.102 Uiso 1 1 calc R . .
H34C H 0.0604 0.2255 0.6438 0.102 Uiso 1 1 calc R . .
C35 C 0.2401(6) 0.5749(6) 0.5231(3) 0.0783(10) Uani 1 1 d . . .
C36 C 0.3026(6) 0.5187(5) 0.4740(3) 0.0783(10) Uani 1 1 d . . .
H36A H 0.3859 0.4831 0.4822 0.117 Uiso 1 1 calc R . .
H36B H 0.2996 0.5717 0.4404 0.117 Uiso 1 1 calc R . .
H36C H 0.2623 0.4654 0.4681 0.117 Uiso 1 1 calc R . .
C37 C 0.1096(6) 0.6279(5) 0.5081(3) 0.0783(10) Uani 1 1 d . . .
H37A H 0.1069 0.6866 0.4772 0.117 Uiso 1 1 calc R . .
H37B H 0.0641 0.6561 0.5404 0.117 Uiso 1 1 calc R . .
H37C H 0.0750 0.5748 0.4972 0.117 Uiso 1 1 calc R . .
C38 C 0.3016(6) 0.6618(5) 0.5290(3) 0.0783(10) Uani 1 1 d . . .
H38A H 0.3852 0.6283 0.5374 0.117 Uiso 1 1 calc R . .
H38B H 0.2614 0.7006 0.5592 0.117 Uiso 1 1 calc R . .
H38C H 0.2974 0.7119 0.4942 0.117 Uiso 1 1 calc R . .
C39 C 0.5262(5) -0.2275(4) 0.6782(3) 0.0571(14) Uani 1 1 d . . .
C40 C 0.5580(6) -0.2361(5) 0.7393(3) 0.0738(19) Uani 1 1 d . . .
H40A H 0.5278 -0.2926 0.7624 0.111 Uiso 1 1 calc R . .
H40B H 0.5216 -0.1677 0.7527 0.111 Uiso 1 1 calc R . .
H40C H 0.6447 -0.2535 0.7415 0.111 Uiso 1 1 calc R . .
C41 C 0.3904(5) -0.2016(5) 0.6748(3) 0.0661(17) Uani 1 1 d . . .
H41A H 0.3707 -0.2007 0.6366 0.099 Uiso 1 1 calc R . .
H41B H 0.3535 -0.1313 0.6860 0.099 Uiso 1 1 calc R . .
H41C H 0.3604 -0.2562 0.6997 0.099 Uiso 1 1 calc R . .
C42 C 0.5809(7) -0.3392(5) 0.6596(4) 0.091(2) Uani 1 1 d . . .
H42A H 0.5500 -0.3932 0.6845 0.136 Uiso 1 1 calc R . .
H42B H 0.6678 -0.3577 0.6611 0.136 Uiso 1 1 calc R . .
H42C H 0.5593 -0.3369 0.6215 0.136 Uiso 1 1 calc R . .
C43 C 0.7537(7) -0.1033(6) 0.4988(3) 0.0832(11) Uani 1 1 d . . .
C44 C 0.6935(7) -0.0264(6) 0.4490(3) 0.0832(11) Uani 1 1 d . . .
H44A H 0.6098 -0.0274 0.4496 0.125 Uiso 1 1 calc R . .
H44B H 0.7341 -0.0489 0.4145 0.125 Uiso 1 1 calc R . .
H44C H 0.6979 0.0462 0.4511 0.125 Uiso 1 1 calc R . .
C45 C 0.8811(6) -0.0848(6) 0.5011(3) 0.0832(11) Uani 1 1 d . . .
H45A H 0.9307 -0.1087 0.4688 0.125 Uiso 1 1 calc R . .
H45B H 0.9183 -0.1257 0.5352 0.125 Uiso 1 1 calc R . .
H45C H 0.8732 -0.0085 0.5007 0.125 Uiso 1 1 calc R . .
C46 C 0.7739(7) -0.2198(6) 0.4882(3) 0.0832(11) Uani 1 1 d . . .
H46A H 0.6969 -0.2345 0.4859 0.125 Uiso 1 1 calc R . .
H46B H 0.8172 -0.2692 0.5187 0.125 Uiso 1 1 calc R . .
H46C H 0.8205 -0.2295 0.4532 0.125 Uiso 1 1 calc R . .
C47 C 0.4398(4) -0.1372(4) 0.9471(2) 0.0397(11) Uani 1 1 d . . .
C48 C 0.3633(5) -0.0232(4) 0.9537(3) 0.0552(14) Uani 1 1 d . . .
H48A H 0.3956 0.0035 0.9823 0.083 Uiso 1 1 calc R . .
H48B H 0.2811 -0.0252 0.9646 0.083 Uiso 1 1 calc R . .
H48C H 0.3646 0.0245 0.9183 0.083 Uiso 1 1 calc R . .
C49 C 0.4472(5) -0.2036(5) 1.0063(2) 0.0560(14) Uani 1 1 d . . .
H49A H 0.4953 -0.2769 1.0044 0.084 Uiso 1 1 calc R . .
H49B H 0.3668 -0.2050 1.0212 0.084 Uiso 1 1 calc R . .
H49C H 0.4840 -0.1708 1.0306 0.084 Uiso 1 1 calc R . .
C50 C 0.3796(5) -0.1907(4) 0.9106(2) 0.0524(14) Uani 1 1 d . . .
H50A H 0.3673 -0.1470 0.8739 0.079 Uiso 1 1 calc R . .
H50B H 0.3026 -0.1970 0.9282 0.079 Uiso 1 1 calc R . .
H50C H 0.4307 -0.2621 0.9066 0.079 Uiso 1 1 calc R . .
C51 C 0.8953(6) -0.2287(6) 0.9636(3) 0.0791(10) Uani 1 1 d . . .
C52 C 0.9544(6) -0.1398(6) 0.9718(3) 0.0791(10) Uani 1 1 d . . .
H52A H 1.0287 -0.1727 0.9910 0.119 Uiso 1 1 calc R . .
H52B H 0.9000 -0.0899 0.9941 0.119 Uiso 1 1 calc R . .
H52C H 0.9717 -0.1010 0.9355 0.119 Uiso 1 1 calc R . .
C53 C 0.8633(6) -0.2794(6) 1.0219(3) 0.0791(10) Uani 1 1 d . . .
H53A H 0.8155 -0.3290 1.0193 0.119 Uiso 1 1 calc R . .
H53B H 0.8175 -0.2232 1.0430 0.119 Uiso 1 1 calc R . .
H53C H 0.9364 -0.3185 1.0409 0.119 Uiso 1 1 calc R . .
C54 C 0.9826(6) -0.3088(6) 0.9329(3) 0.0791(10) Uani 1 1 d . . .
H54A H 0.9509 -0.3704 0.9326 0.119 Uiso 1 1 calc R . .
H54B H 1.0582 -0.3327 0.9515 0.119 Uiso 1 1 calc R . .
H54C H 0.9956 -0.2757 0.8947 0.119 Uiso 1 1 calc R . .
C55 C 0.3085(4) 0.5060(4) 0.8268(2) 0.0432(11) Uani 1 1 d . . .
C56 C 0.2887(5) 0.5188(5) 0.7640(3) 0.0576(15) Uani 1 1 d . . .
H56A H 0.2931 0.4488 0.7538 0.086 Uiso 1 1 calc R . .
H56B H 0.3504 0.5483 0.7426 0.086 Uiso 1 1 calc R . .
H56C H 0.2102 0.5674 0.7557 0.086 Uiso 1 1 calc R . .
C57 C 0.2847(5) 0.6203(4) 0.8419(3) 0.0608(16) Uani 1 1 d . . .
H57A H 0.3420 0.6562 0.8211 0.091 Uiso 1 1 calc R . .
H57B H 0.2934 0.6155 0.8818 0.091 Uiso 1 1 calc R . .
H57C H 0.2036 0.6614 0.8324 0.091 Uiso 1 1 calc R . .
C58 C 0.2172(5) 0.4536(5) 0.8619(3) 0.0642(16) Uani 1 1 d . . .
H58A H 0.1364 0.4951 0.8523 0.096 Uiso 1 1 calc R . .
H58B H 0.2270 0.4523 0.9014 0.096 Uiso 1 1 calc R . .
H58C H 0.2303 0.3803 0.8544 0.096 Uiso 1 1 calc R . .
C59 C 0.7178(4) 0.4846(4) 0.8961(2) 0.0490(13) Uani 1 1 d . . .
C60 C 0.7175(6) 0.5932(5) 0.8596(3) 0.0734(19) Uani 1 1 d . . .
H60A H 0.7490 0.5810 0.8220 0.110 Uiso 1 1 calc R . .
H60B H 0.7674 0.6282 0.8758 0.110 Uiso 1 1 calc R . .
H60C H 0.6359 0.6392 0.8578 0.110 Uiso 1 1 calc R . .
C61 C 0.6662(7) 0.5062(7) 0.9555(3) 0.088(2) Uani 1 1 d . . .
H61A H 0.7082 0.5512 0.9693 0.132 Uiso 1 1 calc R . .
H61B H 0.6770 0.4380 0.9805 0.132 Uiso 1 1 calc R . .
H61C H 0.5812 0.5429 0.9539 0.132 Uiso 1 1 calc R . .
C62 C 0.8470(5) 0.4168(5) 0.8997(4) 0.080(2) Uani 1 1 d . . .
H62A H 0.8791 0.4018 0.8627 0.121 Uiso 1 1 calc R . .
H62B H 0.8499 0.3492 0.9244 0.121 Uiso 1 1 calc R . .
H62C H 0.8947 0.4558 0.9145 0.121 Uiso 1 1 calc R . .
C63 C 0.1482(7) 0.1157(8) 0.8352(4) 0.106(2) Uani 1 1 d . . .
H63A H 0.1212 0.1944 0.8246 0.128 Uiso 1 1 calc R . .
H63B H 0.1844 0.0994 0.8718 0.128 Uiso 1 1 calc R . .
C64 C 0.0458(7) 0.0652(8) 0.8366(4) 0.106(2) Uani 1 1 d . . .
H64A H 0.0110 0.0550 0.8749 0.128 Uiso 1 1 calc R . .
H64B H -0.0172 0.1119 0.8123 0.128 Uiso 1 1 calc R . .
C65 C 0.0924(7) -0.0361(8) 0.8173(4) 0.104(2) Uani 1 1 d . . .
H65A H 0.0323 -0.0527 0.7967 0.125 Uiso 1 1 calc R . .
H65B H 0.1167 -0.0942 0.8488 0.125 Uiso 1 1 calc R . .
C66 C 0.1979(7) -0.0228(7) 0.7800(4) 0.104(2) Uani 1 1 d . . .
H66A H 0.2646 -0.0883 0.7859 0.125 Uiso 1 1 calc R . .
H66B H 0.1770 -0.0096 0.7406 0.125 Uiso 1 1 calc R . .
C67 C 0.936(2) 0.717(2) 0.6951(13) 0.184(4) Uiso 0.50 1 d PD A 1
C67' C 0.982(3) 0.968(2) 0.6431(12) 0.184(4) Uiso 0.50 1 d PD B 2
C68 C 0.939(3) 0.724(2) 0.7572(13) 0.184(4) Uiso 0.50 1 d PD A 1
C68' C 1.045(3) 0.849(2) 0.6373(14) 0.184(4) Uiso 0.50 1 d PD B 2
C69 C 0.996(3) 0.817(2) 0.7414(13) 0.184(4) Uiso 0.50 1 d PD A 1
C69' C 0.965(3) 0.767(2) 0.6563(14) 0.184(4) Uiso 0.50 1 d PD B 2
C70 C 1.047(3) 0.856(2) 0.6839(13) 0.184(4) Uiso 0.50 1 d PD A 1
C70' C 0.880(3) 0.837(2) 0.6915(14) 0.184(4) Uiso 0.50 1 d PD 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
Nd1 O2 2.205(3) . ?
Nd1 O3 2.268(3) . ?
Nd1 O1 2.317(3) . ?
Nd1 O5 2.530(3) . ?
Nd1 N2 2.632(3) . ?
Nd1 N1 2.647(4) . ?
Nd1 O4 2.649(3) . ?
O1 C1 1.339(5) . ?
O2 C8 1.347(6) . ?
O3 C17 1.340(5) . ?
O4 C24 1.390(5) . ?
O4 H4 0.82(2) . ?
O5 C63 1.424(9) . ?
O5 C66 1.436(9) . ?
O6 C70 1.392(18) . ?
O6 C67 1.502(18) . ?
O6' C70' 1.433(17) . ?
O6' C67' 1.459(18) . ?
N1 C15 1.468(5) . ?
N1 C14 1.489(6) . ?
N1 C7 1.490(6) . ?
N2 C16 1.484(5) . ?
N2 C30 1.485(6) . ?
N2 C23 1.512(5) . ?
C1 C6 1.417(6) . ?
C1 C2 1.431(6) . ?
C2 C3 1.388(7) . ?
C2 C31 1.538(7) . ?
C3 C4 1.394(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.394(7) . ?
C4 C35 1.532(8) . ?
C5 C6 1.374(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.509(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.413(7) . ?
C8 C13 1.414(7) . ?
C9 C10 1.406(8) . ?
C9 C39 1.540(7) . ?
C10 C11 1.394(8) . ?
C10 H10 0.9400 . ?
C11 C12 1.403(7) . ?
C11 C43 1.516(9) . ?
C12 C13 1.385(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.497(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.512(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.408(6) . ?
C17 C22 1.415(6) . ?
C18 C19 1.393(6) . ?
C18 C47 1.541(6) . ?
C19 C20 1.392(6) . ?
C19 H19 0.9400 . ?
C20 C21 1.394(6) . ?
C20 C51 1.528(7) . ?
C21 C22 1.378(6) . ?
C21 H21 0.9400 . ?
C22 C23 1.513(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C29 1.394(6) . ?
C24 C25 1.409(6) . ?
C25 C26 1.392(6) . ?
C25 C55 1.543(6) . ?
C26 C27 1.391(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.394(6) . ?
C27 C59 1.533(7) . ?
C28 C29 1.382(6) . ?
C28 H28 0.9400 . ?
C29 C30 1.513(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C34 1.523(8) . ?
C31 C33 1.533(7) . ?
C31 C32 1.537(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 C36 1.522(10) . ?
C35 C38 1.523(10) . ?
C35 C37 1.527(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 C41 1.521(8) . ?
C39 C40 1.537(9) . ?
C39 C42 1.543(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 C44 1.518(10) . ?
C43 C46 1.531(10) . ?
C43 C45 1.564(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C50 1.527(7) . ?
C47 C48 1.532(7) . ?
C47 C49 1.542(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C54 1.485(10) . ?
C51 C53 1.514(10) . ?
C51 C52 1.543(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 C58 1.530(7) . ?
C55 C56 1.533(8) . ?
C55 C57 1.537(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 C62 1.515(7) . ?
C59 C60 1.534(8) . ?
C59 C61 1.549(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 C64 1.499(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 C65 1.420(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 C66 1.484(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 C68 1.523(18) . ?
C67' C68' 1.544(18) . ?
C68 C69 1.516(18) . ?
C68' C69' 1.592(19) . ?
C69 C70 1.527(19) . ?
C69' C70' 1.465(18) . ?

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
O2 Nd1 O3 98.28(12) . . ?
O2 Nd1 O1 107.76(12) . . ?
O3 Nd1 O1 145.03(11) . . ?
O2 Nd1 O5 93.00(14) . . ?
O3 Nd1 O5 77.44(11) . . ?
O1 Nd1 O5 78.26(12) . . ?
O2 Nd1 N2 106.68(12) . . ?
O3 Nd1 N2 73.36(10) . . ?
O1 Nd1 N2 118.81(11) . . ?
O5 Nd1 N2 146.66(12) . . ?
O2 Nd1 N1 74.47(11) . . ?
O3 Nd1 N1 135.91(11) . . ?
O1 Nd1 N1 74.95(11) . . ?
O5 Nd1 N1 144.99(12) . . ?
N2 Nd1 N1 67.78(11) . . ?
O2 Nd1 O4 165.34(12) . . ?
O3 Nd1 O4 93.70(11) . . ?
O1 Nd1 O4 65.24(11) . . ?
O5 Nd1 O4 97.83(13) . . ?
N2 Nd1 O4 68.75(10) . . ?
N1 Nd1 O4 91.05(11) . . ?
C1 O1 Nd1 138.2(3) . . ?
C8 O2 Nd1 142.8(3) . . ?
C17 O3 Nd1 142.5(3) . . ?
C24 O4 Nd1 140.0(3) . . ?
C24 O4 H4 122(6) . . ?
Nd1 O4 H4 82(6) . . ?
C63 O5 C66 109.8(5) . . ?
C63 O5 Nd1 127.4(4) . . ?
C66 O5 Nd1 122.1(4) . . ?
C70 O6 C67 116(2) . . ?
C70' O6' C67' 112(2) . . ?
C15 N1 C14 110.4(3) . . ?
C15 N1 C7 109.5(3) . . ?
C14 N1 C7 108.9(3) . . ?
C15 N1 Nd1 109.3(3) . . ?
C14 N1 Nd1 110.6(3) . . ?
C7 N1 Nd1 108.0(3) . . ?
C16 N2 C30 110.8(3) . . ?
C16 N2 C23 109.1(3) . . ?
C30 N2 C23 109.6(3) . . ?
C16 N2 Nd1 113.2(2) . . ?
C30 N2 Nd1 115.5(2) . . ?
C23 N2 Nd1 97.8(2) . . ?
O1 C1 C6 119.1(4) . . ?
O1 C1 C2 123.2(4) . . ?
C6 C1 C2 117.7(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 C31 120.6(4) . . ?
C1 C2 C31 121.1(4) . . ?
C2 C3 C4 124.2(5) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C5 116.4(5) . . ?
C3 C4 C35 122.4(5) . . ?
C5 C4 C35 121.2(5) . . ?
C6 C5 C4 122.3(5) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 C7 119.1(4) . . ?
C1 C6 C7 119.8(4) . . ?
N1 C7 C6 115.4(4) . . ?
N1 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
O2 C8 C9 123.0(4) . . ?
O2 C8 C13 117.8(4) . . ?
C9 C8 C13 119.1(5) . . ?
C10 C9 C8 117.6(5) . . ?
C10 C9 C39 121.8(5) . . ?
C8 C9 C39 120.5(5) . . ?
C11 C10 C9 124.6(5) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 C11 C12 115.7(5) . . ?
C10 C11 C43 123.1(5) . . ?
C12 C11 C43 121.2(6) . . ?
C13 C12 C11 122.5(5) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C8 120.4(5) . . ?
C12 C13 C14 118.8(4) . . ?
C8 C13 C14 120.4(4) . . ?
N1 C14 C13 116.6(4) . . ?
N1 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
N1 C14 H14B 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
N1 C15 C16 112.5(4) . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N2 C16 C15 111.5(3) . . ?
N2 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O3 C17 C18 123.8(4) . . ?
O3 C17 C22 118.1(4) . . ?
C18 C17 C22 118.1(4) . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 C47 121.2(4) . . ?
C17 C18 C47 120.6(4) . . ?
C20 C19 C18 124.5(4) . . ?
C20 C19 H19 117.7 . . ?
C18 C19 H19 117.7 . . ?
C19 C20 C21 116.2(4) . . ?
C19 C20 C51 122.5(5) . . ?
C21 C20 C51 121.2(5) . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 121.5(4) . . ?
C21 C22 C23 119.8(4) . . ?
C17 C22 C23 118.6(4) . . ?
N2 C23 C22 114.3(4) . . ?
N2 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
N2 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O4 C24 C29 115.7(4) . . ?
O4 C24 C25 122.7(4) . . ?
C29 C24 C25 121.5(4) . . ?
C26 C25 C24 116.3(4) . . ?
C26 C25 C55 120.8(4) . . ?
C24 C25 C55 122.9(4) . . ?
C27 C26 C25 124.3(5) . . ?
C27 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C26 C27 C28 116.7(4) . . ?
C26 C27 C59 120.7(4) . . ?
C28 C27 C59 122.5(4) . . ?
C29 C28 C27 122.0(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C24 119.2(4) . . ?
C28 C29 C30 118.1(4) . . ?
C24 C29 C30 122.5(4) . . ?
N2 C30 C29 116.4(4) . . ?
N2 C30 H30A 108.2 . . ?
C29 C30 H30A 108.2 . . ?
N2 C30 H30B 108.2 . . ?
C29 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C34 C31 C33 106.6(5) . . ?
C34 C31 C32 111.9(5) . . ?
C33 C31 C32 106.9(5) . . ?
C34 C31 C2 109.2(5) . . ?
C33 C31 C2 112.4(5) . . ?
C32 C31 C2 109.9(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C38 107.9(6) . . ?
C36 C35 C37 107.1(6) . . ?
C38 C35 C37 109.4(6) . . ?
C36 C35 C4 110.0(5) . . ?
C38 C35 C4 109.3(6) . . ?
C37 C35 C4 113.0(6) . . ?
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 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 109.5(5) . . ?
C41 C39 C9 108.3(5) . . ?
C40 C39 C9 111.7(5) . . ?
C41 C39 C42 107.6(5) . . ?
C40 C39 C42 107.7(5) . . ?
C9 C39 C42 111.9(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C11 C43 C44 110.3(6) . . ?
C11 C43 C46 113.7(6) . . ?
C44 C43 C46 109.1(6) . . ?
C11 C43 C45 109.7(6) . . ?
C44 C43 C45 107.1(6) . . ?
C46 C43 C45 106.7(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C48 111.3(4) . . ?
C50 C47 C18 109.3(4) . . ?
C48 C47 C18 109.8(4) . . ?
C50 C47 C49 107.6(4) . . ?
C48 C47 C49 106.3(4) . . ?
C18 C47 C49 112.5(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C51 C53 111.5(6) . . ?
C54 C51 C20 109.5(6) . . ?
C53 C51 C20 112.0(5) . . ?
C54 C51 C52 109.0(6) . . ?
C53 C51 C52 105.9(6) . . ?
C20 C51 C52 108.8(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C55 C56 111.1(5) . . ?
C58 C55 C57 106.6(4) . . ?
C56 C55 C57 107.1(5) . . ?
C58 C55 C25 110.3(4) . . ?
C56 C55 C25 110.3(4) . . ?
C57 C55 C25 111.2(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C59 C27 112.7(4) . . ?
C62 C59 C60 108.0(5) . . ?
C27 C59 C60 110.0(4) . . ?
C62 C59 C61 109.3(5) . . ?
C27 C59 C61 108.3(5) . . ?
C60 C59 C61 108.5(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O5 C63 C64 104.1(7) . . ?
O5 C63 H63A 110.9 . . ?
C64 C63 H63A 110.9 . . ?
O5 C63 H63B 110.9 . . ?
C64 C63 H63B 110.9 . . ?
H63A C63 H63B 109.0 . . ?
C65 C64 C63 107.4(7) . . ?
C65 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
C65 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
C64 C65 C66 104.6(7) . . ?
C64 C65 H65A 110.8 . . ?
C66 C65 H65A 110.8 . . ?
C64 C65 H65B 110.8 . . ?
C66 C65 H65B 110.8 . . ?
H65A C65 H65B 108.9 . . ?
O5 C66 C65 107.0(7) . . ?
O5 C66 H66A 110.3 . . ?
C65 C66 H66A 110.3 . . ?
O5 C66 H66B 110.3 . . ?
C65 C66 H66B 110.3 . . ?
H66A C66 H66B 108.6 . . ?
O6 C67 C68 104(2) . . ?
O6' C67' C68' 78.5(19) . . ?
C69 C68 C67 89(2) . . ?
C67' C68' C69' 115(2) . . ?
C68 C69 C70 128(3) . . ?
C70' C69' C68' 94(2) . . ?
O6 C70 C69 86(2) . . ?
O6' C70' C69' 101(2) . . ?

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
O2 Nd1 O1 C1 -47.9(4) . . . . ?
O3 Nd1 O1 C1 175.9(4) . . . . ?
O5 Nd1 O1 C1 -137.3(4) . . . . ?
N2 Nd1 O1 C1 73.4(4) . . . . ?
N1 Nd1 O1 C1 20.0(4) . . . . ?
O4 Nd1 O1 C1 118.3(4) . . . . ?
O3 Nd1 O2 C8 -111.6(5) . . . . ?
O1 Nd1 O2 C8 92.0(5) . . . . ?
O5 Nd1 O2 C8 170.7(5) . . . . ?
N2 Nd1 O2 C8 -36.6(5) . . . . ?
N1 Nd1 O2 C8 23.9(5) . . . . ?
O4 Nd1 O2 C8 32.9(8) . . . . ?
O2 Nd1 O3 C17 90.7(5) . . . . ?
O1 Nd1 O3 C17 -131.0(5) . . . . ?
O5 Nd1 O3 C17 -178.0(5) . . . . ?
N2 Nd1 O3 C17 -14.3(5) . . . . ?
N1 Nd1 O3 C17 14.6(5) . . . . ?
O4 Nd1 O3 C17 -80.8(5) . . . . ?
O2 Nd1 O4 C24 -61.2(7) . . . . ?
O3 Nd1 O4 C24 83.7(4) . . . . ?
O1 Nd1 O4 C24 -125.3(5) . . . . ?
O5 Nd1 O4 C24 161.5(4) . . . . ?
N2 Nd1 O4 C24 13.1(4) . . . . ?
N1 Nd1 O4 C24 -52.5(5) . . . . ?
O2 Nd1 O5 C63 -176.0(5) . . . . ?
O3 Nd1 O5 C63 86.2(5) . . . . ?
O1 Nd1 O5 C63 -68.5(5) . . . . ?
N2 Nd1 O5 C63 57.0(6) . . . . ?
N1 Nd1 O5 C63 -109.1(6) . . . . ?
O4 Nd1 O5 C63 -5.9(6) . . . . ?
O2 Nd1 O5 C66 15.0(5) . . . . ?
O3 Nd1 O5 C66 -82.8(5) . . . . ?
O1 Nd1 O5 C66 122.5(5) . . . . ?
N2 Nd1 O5 C66 -112.0(5) . . . . ?
N1 Nd1 O5 C66 81.9(6) . . . . ?
O4 Nd1 O5 C66 -174.9(5) . . . . ?
O2 Nd1 N1 C15 -94.5(3) . . . . ?
O3 Nd1 N1 C15 -8.6(3) . . . . ?
O1 Nd1 N1 C15 151.8(3) . . . . ?
O5 Nd1 N1 C15 -166.9(3) . . . . ?
N2 Nd1 N1 C15 21.3(3) . . . . ?
O4 Nd1 N1 C15 87.8(3) . . . . ?
O2 Nd1 N1 C14 27.3(3) . . . . ?
O3 Nd1 N1 C14 113.2(3) . . . . ?
O1 Nd1 N1 C14 -86.4(3) . . . . ?
O5 Nd1 N1 C14 -45.1(4) . . . . ?
N2 Nd1 N1 C14 143.1(3) . . . . ?
O4 Nd1 N1 C14 -150.4(3) . . . . ?
O2 Nd1 N1 C7 146.4(3) . . . . ?
O3 Nd1 N1 C7 -127.7(3) . . . . ?
O1 Nd1 N1 C7 32.6(3) . . . . ?
O5 Nd1 N1 C7 74.0(4) . . . . ?
N2 Nd1 N1 C7 -97.8(3) . . . . ?
O4 Nd1 N1 C7 -31.3(3) . . . . ?
O2 Nd1 N2 C16 72.3(3) . . . . ?
O3 Nd1 N2 C16 166.2(3) . . . . ?
O1 Nd1 N2 C16 -49.5(3) . . . . ?
O5 Nd1 N2 C16 -164.0(3) . . . . ?
N1 Nd1 N2 C16 7.5(3) . . . . ?
O4 Nd1 N2 C16 -92.9(3) . . . . ?
O2 Nd1 N2 C30 -158.5(3) . . . . ?
O3 Nd1 N2 C30 -64.6(3) . . . . ?
O1 Nd1 N2 C30 79.7(3) . . . . ?
O5 Nd1 N2 C30 -34.7(4) . . . . ?
N1 Nd1 N2 C30 136.7(3) . . . . ?
O4 Nd1 N2 C30 36.3(3) . . . . ?
O2 Nd1 N2 C23 -42.3(3) . . . . ?
O3 Nd1 N2 C23 51.5(2) . . . . ?
O1 Nd1 N2 C23 -164.2(2) . . . . ?
O5 Nd1 N2 C23 81.4(3) . . . . ?
N1 Nd1 N2 C23 -107.2(3) . . . . ?
O4 Nd1 N2 C23 152.4(3) . . . . ?
Nd1 O1 C1 C6 -40.3(6) . . . . ?
Nd1 O1 C1 C2 140.4(4) . . . . ?
O1 C1 C2 C3 177.7(4) . . . . ?
C6 C1 C2 C3 -1.6(7) . . . . ?
O1 C1 C2 C31 -2.4(7) . . . . ?
C6 C1 C2 C31 178.3(5) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C31 C2 C3 C4 -179.3(5) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C2 C3 C4 C35 178.7(6) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C35 C4 C5 C6 -178.9(5) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 -178.1(5) . . . . ?
O1 C1 C6 C5 -177.9(4) . . . . ?
C2 C1 C6 C5 1.4(7) . . . . ?
O1 C1 C6 C7 0.0(7) . . . . ?
C2 C1 C6 C7 179.4(4) . . . . ?
C15 N1 C7 C6 166.5(4) . . . . ?
C14 N1 C7 C6 45.7(5) . . . . ?
Nd1 N1 C7 C6 -74.5(4) . . . . ?
C5 C6 C7 N1 -119.3(5) . . . . ?
C1 C6 C7 N1 62.7(6) . . . . ?
Nd1 O2 C8 C9 143.7(4) . . . . ?
Nd1 O2 C8 C13 -39.1(7) . . . . ?
O2 C8 C9 C10 177.4(4) . . . . ?
C13 C8 C9 C10 0.1(7) . . . . ?
O2 C8 C9 C39 0.6(7) . . . . ?
C13 C8 C9 C39 -176.7(4) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C39 C9 C10 C11 176.7(5) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C9 C10 C11 C43 -177.0(5) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C43 C11 C12 C13 176.5(5) . . . . ?
C11 C12 C13 C8 1.2(7) . . . . ?
C11 C12 C13 C14 -171.3(5) . . . . ?
O2 C8 C13 C12 -178.0(4) . . . . ?
C9 C8 C13 C12 -0.7(7) . . . . ?
O2 C8 C13 C14 -5.7(6) . . . . ?
C9 C8 C13 C14 171.7(4) . . . . ?
C15 N1 C14 C13 54.2(5) . . . . ?
C7 N1 C14 C13 174.4(4) . . . . ?
Nd1 N1 C14 C13 -67.0(4) . . . . ?
C12 C13 C14 N1 -126.7(5) . . . . ?
C8 C13 C14 N1 60.8(6) . . . . ?
C14 N1 C15 C16 -171.4(4) . . . . ?
C7 N1 C15 C16 68.7(5) . . . . ?
Nd1 N1 C15 C16 -49.5(4) . . . . ?
C30 N2 C16 C15 -166.9(3) . . . . ?
C23 N2 C16 C15 72.4(4) . . . . ?
Nd1 N2 C16 C15 -35.3(4) . . . . ?
N1 C15 C16 N2 58.7(5) . . . . ?
Nd1 O3 C17 C18 165.8(3) . . . . ?
Nd1 O3 C17 C22 -12.6(7) . . . . ?
O3 C17 C18 C19 -176.9(4) . . . . ?
C22 C17 C18 C19 1.5(6) . . . . ?
O3 C17 C18 C47 -0.2(7) . . . . ?
C22 C17 C18 C47 178.2(4) . . . . ?
C17 C18 C19 C20 -1.3(7) . . . . ?
C47 C18 C19 C20 -177.9(4) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C18 C19 C20 C51 178.0(5) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C51 C20 C21 C22 -177.5(5) . . . . ?
C20 C21 C22 C17 0.3(7) . . . . ?
C20 C21 C22 C23 176.9(4) . . . . ?
O3 C17 C22 C21 177.4(4) . . . . ?
C18 C17 C22 C21 -1.1(7) . . . . ?
O3 C17 C22 C23 0.7(6) . . . . ?
C18 C17 C22 C23 -177.8(4) . . . . ?
C16 N2 C23 C22 154.6(4) . . . . ?
C30 N2 C23 C22 33.1(5) . . . . ?
Nd1 N2 C23 C22 -87.5(3) . . . . ?
C21 C22 C23 N2 -115.9(5) . . . . ?
C17 C22 C23 N2 60.9(5) . . . . ?
Nd1 O4 C24 C29 -31.0(7) . . . . ?
Nd1 O4 C24 C25 152.4(4) . . . . ?
O4 C24 C25 C26 177.4(4) . . . . ?
C29 C24 C25 C26 1.0(7) . . . . ?
O4 C24 C25 C55 -4.1(7) . . . . ?
C29 C24 C25 C55 179.5(4) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C55 C25 C26 C27 -179.5(5) . . . . ?
C25 C26 C27 C28 0.8(8) . . . . ?
C25 C26 C27 C59 -176.6(5) . . . . ?
C26 C27 C28 C29 -0.7(7) . . . . ?
C59 C27 C28 C29 176.5(5) . . . . ?
C27 C28 C29 C24 0.9(7) . . . . ?
C27 C28 C29 C30 -173.5(4) . . . . ?
O4 C24 C29 C28 -177.6(4) . . . . ?
C25 C24 C29 C28 -1.0(7) . . . . ?
O4 C24 C29 C30 -3.5(6) . . . . ?
C25 C24 C29 C30 173.2(4) . . . . ?
C16 N2 C30 C29 52.1(5) . . . . ?
C23 N2 C30 C29 172.6(3) . . . . ?
Nd1 N2 C30 C29 -78.3(4) . . . . ?
C28 C29 C30 N2 -125.0(4) . . . . ?
C24 C29 C30 N2 60.8(6) . . . . ?
C3 C2 C31 C34 118.2(5) . . . . ?
C1 C2 C31 C34 -61.7(6) . . . . ?
C3 C2 C31 C33 0.1(8) . . . . ?
C1 C2 C31 C33 -179.8(5) . . . . ?
C3 C2 C31 C32 -118.8(6) . . . . ?
C1 C2 C31 C32 61.3(7) . . . . ?
C3 C4 C35 C36 -112.9(6) . . . . ?
C5 C4 C35 C36 65.0(8) . . . . ?
C3 C4 C35 C38 128.8(6) . . . . ?
C5 C4 C35 C38 -53.3(8) . . . . ?
C3 C4 C35 C37 6.7(9) . . . . ?
C5 C4 C35 C37 -175.4(6) . . . . ?
C10 C9 C39 C41 -112.5(6) . . . . ?
C8 C9 C39 C41 64.2(7) . . . . ?
C10 C9 C39 C40 126.9(6) . . . . ?
C8 C9 C39 C40 -56.4(7) . . . . ?
C10 C9 C39 C42 6.0(8) . . . . ?
C8 C9 C39 C42 -177.3(5) . . . . ?
C10 C11 C43 C44 126.7(7) . . . . ?
C12 C11 C43 C44 -50.6(8) . . . . ?
C10 C11 C43 C46 3.8(9) . . . . ?
C12 C11 C43 C46 -173.5(5) . . . . ?
C10 C11 C43 C45 -115.5(7) . . . . ?
C12 C11 C43 C45 67.1(8) . . . . ?
C19 C18 C47 C50 -121.5(5) . . . . ?
C17 C18 C47 C50 62.0(6) . . . . ?
C19 C18 C47 C48 116.1(5) . . . . ?
C17 C18 C47 C48 -60.4(6) . . . . ?
C19 C18 C47 C49 -2.0(6) . . . . ?
C17 C18 C47 C49 -178.6(4) . . . . ?
C19 C20 C51 C54 122.0(6) . . . . ?
C21 C20 C51 C54 -60.5(8) . . . . ?
C19 C20 C51 C53 -2.2(9) . . . . ?
C21 C20 C51 C53 175.3(5) . . . . ?
C19 C20 C51 C52 -119.0(6) . . . . ?
C21 C20 C51 C52 58.5(7) . . . . ?
C26 C25 C55 C58 -121.7(5) . . . . ?
C24 C25 C55 C58 59.8(6) . . . . ?
C26 C25 C55 C56 115.1(5) . . . . ?
C24 C25 C55 C56 -63.4(6) . . . . ?
C26 C25 C55 C57 -3.6(7) . . . . ?
C24 C25 C55 C57 177.9(5) . . . . ?
C26 C27 C59 C62 -173.0(5) . . . . ?
C28 C27 C59 C62 9.9(8) . . . . ?
C26 C27 C59 C60 -52.4(7) . . . . ?
C28 C27 C59 C60 130.4(5) . . . . ?
C26 C27 C59 C61 66.1(6) . . . . ?
C28 C27 C59 C61 -111.1(6) . . . . ?
C66 O5 C63 C64 -12.5(9) . . . . ?
Nd1 O5 C63 C64 177.3(4) . . . . ?
O5 C63 C64 C65 25.0(10) . . . . ?
C63 C64 C65 C66 -27.0(10) . . . . ?
C63 O5 C66 C65 -3.6(9) . . . . ?
Nd1 O5 C66 C65 167.2(5) . . . . ?
C64 C65 C66 O5 19.1(10) . . . . ?
C70 O6 C67 C68 -47(3) . . . . ?
C70' O6' C67' C68' -62(3) . . . . ?
O6 C67 C68 C69 27(3) . . . . ?
O6' C67' C68' C69' 47(3) . . . . ?
C67 C68 C69 C70 -11(4) . . . . ?
C67' C68' C69' C70' -21(4) . . . . ?
C67 O6 C70 C69 33(3) . . . . ?
C68 C69 C70 O6 -12(4) . . . . ?
C67' O6' C70' C69' 59(3) . . . . ?
C68' C69' C70' O6' -16(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 977127'
