 
data_complex_2a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H72 Lu N3 O3 Si3'
_chemical_formula_weight         986.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19

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

_cell_length_a                   11.202(2)
_cell_length_b                   20.432(4)
_cell_length_c                   22.582(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5168.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    2.018

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5386
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_process_details  ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number           127115
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11846
_reflns_number_gt                10922
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF (Beurskens, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0000P)²+8.3058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_number_reflns         11846
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
C1 C 0.1994(4) 0.0631(2) 0.32198(19) 0.0240(10) Uani 1 1 d . . .
C2 C 0.0943(4) 0.1327(2) 0.3769(2) 0.0372(12) Uani 1 1 d . . .
H2A H 0.0705 0.1169 0.4166 0.045 Uiso 1 1 calc R . .
H2B H 0.0429 0.1702 0.3658 0.045 Uiso 1 1 calc R . .
C3 C 0.2269(3) 0.1522(2) 0.37584(19) 0.0257(10) Uani 1 1 d . . .
H3 H 0.2577 0.1550 0.4173 0.031 Uiso 1 1 calc R . .
C4 C 0.2535(4) 0.2160(2) 0.3435(2) 0.0360(13) Uani 1 1 d . . .
H4 H 0.3421 0.2221 0.3434 0.043 Uiso 1 1 calc R . .
C5 C 0.2121(5) 0.2143(3) 0.2794(3) 0.0494(15) Uani 1 1 d . . .
H5A H 0.2539 0.1792 0.2583 0.074 Uiso 1 1 calc R . .
H5B H 0.2299 0.2564 0.2605 0.074 Uiso 1 1 calc R . .
H5C H 0.1259 0.2064 0.2781 0.074 Uiso 1 1 calc R . .
C6 C 0.1991(5) 0.2737(3) 0.3768(3) 0.0612(19) Uani 1 1 d . . .
H6A H 0.2227 0.3146 0.3575 0.092 Uiso 1 1 calc R . .
H6B H 0.2278 0.2736 0.4178 0.092 Uiso 1 1 calc R . .
H6C H 0.1119 0.2698 0.3765 0.092 Uiso 1 1 calc R . .
C7 C 0.2558(3) -0.0513(2) 0.32476(18) 0.0250(9) Uani 1 1 d . . .
C8 C 0.2766(4) -0.1545(2) 0.3546(2) 0.0347(11) Uani 1 1 d . . .
H8A H 0.3373 -0.1810 0.3336 0.042 Uiso 1 1 calc R . .
H8B H 0.2201 -0.1843 0.3749 0.042 Uiso 1 1 calc R . .
C9 C 0.3354(4) -0.1081(2) 0.39874(19) 0.0254(10) Uani 1 1 d . . .
H9 H 0.4208 -0.1209 0.4046 0.031 Uiso 1 1 calc R . .
C10 C 0.2734(4) -0.1022(2) 0.4591(2) 0.0285(10) Uani 1 1 d . . .
H10 H 0.3158 -0.0674 0.4821 0.034 Uiso 1 1 calc R . .
C11 C 0.1426(4) -0.0826(3) 0.4548(2) 0.0425(13) Uani 1 1 d . . .
H11A H 0.1364 -0.0392 0.4366 0.064 Uiso 1 1 calc R . .
H11B H 0.1077 -0.0814 0.4946 0.064 Uiso 1 1 calc R . .
H11C H 0.0996 -0.1145 0.4305 0.064 Uiso 1 1 calc R . .
C12 C 0.2869(5) -0.1666(3) 0.4932(2) 0.0482(14) Uani 1 1 d . . .
H12A H 0.2536 -0.1615 0.5331 0.072 Uiso 1 1 calc R . .
H12B H 0.3717 -0.1780 0.4961 0.072 Uiso 1 1 calc R . .
H12C H 0.2441 -0.2015 0.4723 0.072 Uiso 1 1 calc R . .
C13 C 0.3174(4) 0.0155(2) 0.24143(19) 0.0245(10) Uani 1 1 d . . .
C14 C 0.4027(4) 0.0417(3) 0.15556(19) 0.0377(11) Uani 1 1 d . . .
H14A H 0.4050 0.0890 0.1460 0.045 Uiso 1 1 calc R . .
H14B H 0.4141 0.0164 0.1186 0.045 Uiso 1 1 calc R . .
C15 C 0.4992(4) 0.02408(18) 0.20175(16) 0.0272(10) Uani 1 1 d . . .
H15 H 0.5563 0.0614 0.2060 0.033 Uiso 1 1 calc R . .
C16 C 0.5686(4) -0.0389(3) 0.18953(19) 0.0354(11) Uani 1 1 d . . .
H16 H 0.6243 -0.0457 0.2236 0.042 Uiso 1 1 calc R . .
C17 C 0.4903(6) -0.0995(2) 0.1852(2) 0.0538(15) Uani 1 1 d . . .
H17A H 0.4348 -0.0947 0.1519 0.081 Uiso 1 1 calc R . .
H17B H 0.4450 -0.1048 0.2220 0.081 Uiso 1 1 calc R . .
H17C H 0.5406 -0.1381 0.1789 0.081 Uiso 1 1 calc R . .
C18 C 0.6455(5) -0.0296(3) 0.1338(3) 0.0564(15) Uani 1 1 d . . .
H18A H 0.6931 -0.0691 0.1270 0.085 Uiso 1 1 calc R . .
H18B H 0.6987 0.0080 0.1394 0.085 Uiso 1 1 calc R . .
H18C H 0.5936 -0.0217 0.0996 0.085 Uiso 1 1 calc R . .
C19 C 0.2150(4) 0.0028(2) 0.28348(19) 0.0227(9) Uani 1 1 d . . .
C20 C 0.0997(4) -0.0152(2) 0.2508(2) 0.0370(12) Uani 1 1 d . . .
H20A H 0.0736 0.0220 0.2267 0.056 Uiso 1 1 calc R . .
H20B H 0.0374 -0.0260 0.2797 0.056 Uiso 1 1 calc R . .
H20C H 0.1142 -0.0530 0.2251 0.056 Uiso 1 1 calc R . .
C21 C 0.6268(3) -0.0413(2) 0.3555(2) 0.0229(9) Uani 1 1 d . . .
H21A H 0.5812 -0.0801 0.3421 0.028 Uiso 1 1 calc R . .
H21B H 0.6793 -0.0291 0.3220 0.028 Uiso 1 1 calc R . .
C22 C 0.6494(5) -0.1089(3) 0.4788(2) 0.0433(14) Uani 1 1 d . . .
H22A H 0.7085 -0.1211 0.5089 0.065 Uiso 1 1 calc R . .
H22B H 0.6053 -0.1480 0.4663 0.065 Uiso 1 1 calc R . .
H22C H 0.5936 -0.0769 0.4955 0.065 Uiso 1 1 calc R . .
C23 C 0.8268(4) -0.0046(2) 0.4406(3) 0.0436(14) Uani 1 1 d . . .
H23A H 0.8819 -0.0220 0.4704 0.065 Uiso 1 1 calc R . .
H23B H 0.7778 0.0300 0.4583 0.065 Uiso 1 1 calc R . .
H23C H 0.8725 0.0135 0.4074 0.065 Uiso 1 1 calc R . .
C24 C 0.8316(4) -0.1382(2) 0.3843(2) 0.0236(10) Uani 1 1 d . . .
C25 C 0.8793(4) -0.1332(2) 0.3277(2) 0.0284(10) Uani 1 1 d . . .
H25 H 0.8565 -0.0972 0.3035 0.034 Uiso 1 1 calc R . .
C26 C 0.9590(4) -0.1787(2) 0.3052(2) 0.0348(11) Uani 1 1 d . . .
H26 H 0.9922 -0.1727 0.2669 0.042 Uiso 1 1 calc R . .
C27 C 0.9903(4) -0.2330(2) 0.3385(2) 0.0359(11) Uani 1 1 d . . .
H27 H 1.0430 -0.2651 0.3230 0.043 Uiso 1 1 calc R . .
C28 C 0.9438(4) -0.2395(2) 0.3944(2) 0.0414(13) Uani 1 1 d . . .
H28 H 0.9655 -0.2762 0.4180 0.050 Uiso 1 1 calc R . .
C29 C 0.8657(4) -0.1933(2) 0.4167(2) 0.0325(11) Uani 1 1 d . . .
H29 H 0.8342 -0.1993 0.4554 0.039 Uiso 1 1 calc R . .
C30 C 0.5964(4) 0.1374(2) 0.33293(18) 0.0237(10) Uani 1 1 d . . .
H30A H 0.5351 0.1723 0.3337 0.028 Uiso 1 1 calc R . .
H30B H 0.6457 0.1455 0.3686 0.028 Uiso 1 1 calc R . .
C31 C 0.7775(4) 0.2437(2) 0.2918(2) 0.0353(12) Uani 1 1 d . . .
H31A H 0.7203 0.2771 0.3047 0.053 Uiso 1 1 calc R . .
H31B H 0.8198 0.2592 0.2565 0.053 Uiso 1 1 calc R . .
H31C H 0.8350 0.2354 0.3236 0.053 Uiso 1 1 calc R . .
C32 C 0.8106(4) 0.1031(2) 0.2547(2) 0.0391(12) Uani 1 1 d . . .
H32A H 0.8641 0.1205 0.2242 0.059 Uiso 1 1 calc R . .
H32B H 0.7711 0.0636 0.2398 0.059 Uiso 1 1 calc R . .
H32C H 0.8569 0.0922 0.2902 0.059 Uiso 1 1 calc R . .
C33 C 0.6086(4) 0.1871(2) 0.20399(19) 0.0258(10) Uani 1 1 d . . .
C34 C 0.5023(4) 0.2220(2) 0.2079(2) 0.0364(11) Uani 1 1 d . . .
H34 H 0.4724 0.2337 0.2458 0.044 Uiso 1 1 calc R . .
C35 C 0.4382(5) 0.2404(3) 0.1575(3) 0.0507(15) Uani 1 1 d . . .
H35 H 0.3668 0.2650 0.1613 0.061 Uiso 1 1 calc R . .
C36 C 0.4794(6) 0.2225(3) 0.1020(2) 0.0504(15) Uani 1 1 d . . .
H36 H 0.4357 0.2344 0.0676 0.060 Uiso 1 1 calc R . .
C37 C 0.5834(6) 0.1875(3) 0.0969(2) 0.0489(15) Uani 1 1 d . . .
H37 H 0.6116 0.1749 0.0589 0.059 Uiso 1 1 calc R . .
C38 C 0.6477(4) 0.1706(2) 0.1474(2) 0.0366(11) Uani 1 1 d . . .
H38 H 0.7203 0.1471 0.1431 0.044 Uiso 1 1 calc R . .
C39 C 0.4850(4) 0.06064(17) 0.46610(16) 0.0241(9) Uani 1 1 d . . .
H39A H 0.4823 0.0150 0.4808 0.029 Uiso 1 1 calc R . .
H39B H 0.5685 0.0748 0.4729 0.029 Uiso 1 1 calc R . .
C40 C 0.4718(6) 0.0925(2) 0.60078(18) 0.0570(17) Uani 1 1 d . . .
H40A H 0.4637 0.0465 0.6126 0.085 Uiso 1 1 calc R . .
H40B H 0.4294 0.1203 0.6291 0.085 Uiso 1 1 calc R . .
H40C H 0.5565 0.1044 0.6002 0.085 Uiso 1 1 calc R . .
C41 C 0.2471(4) 0.0754(3) 0.5312(3) 0.0478(15) Uani 1 1 d . . .
H41A H 0.2060 0.0828 0.4935 0.072 Uiso 1 1 calc R . .
H41B H 0.2066 0.0998 0.5626 0.072 Uiso 1 1 calc R . .
H41C H 0.2459 0.0286 0.5406 0.072 Uiso 1 1 calc R . .
C42 C 0.4076(4) 0.1955(2) 0.51124(18) 0.0246(9) Uani 1 1 d . . .
C43 C 0.3338(4) 0.2383(2) 0.5423(2) 0.0378(12) Uani 1 1 d . . .
H43 H 0.2788 0.2212 0.5703 0.045 Uiso 1 1 calc R . .
C44 C 0.3387(5) 0.3055(2) 0.5331(2) 0.0427(13) Uani 1 1 d . . .
H44 H 0.2873 0.3335 0.5549 0.051 Uiso 1 1 calc R . .
C45 C 0.4169(4) 0.3315(2) 0.4930(2) 0.0342(11) Uani 1 1 d . . .
H45 H 0.4201 0.3775 0.4869 0.041 Uiso 1 1 calc R . .
C46 C 0.4905(5) 0.2907(2) 0.46193(19) 0.0352(10) Uani 1 1 d . . .
H46 H 0.5446 0.3083 0.4337 0.042 Uiso 1 1 calc R . .
C47 C 0.4867(4) 0.22365(19) 0.47138(17) 0.0291(9) Uani 1 1 d . . .
H47 H 0.5398 0.1962 0.4499 0.035 Uiso 1 1 calc R . .
Lu1 Lu 0.483828(12) 0.044466(8) 0.362091(7) 0.01703(4) Uani 1 1 d . . .
N1 N 0.2831(3) 0.09578(16) 0.34533(15) 0.0222(8) Uani 1 1 d . . .
N2 N 0.3292(2) -0.04386(18) 0.36725(17) 0.0236(7) Uani 1 1 d . . .
N3 N 0.4267(3) 0.01766(16) 0.25681(14) 0.0220(8) Uani 1 1 d . . .
O1 O 0.0857(2) 0.08012(15) 0.33288(14) 0.0326(8) Uani 1 1 d . . .
O2 O 0.2132(3) -0.11138(14) 0.31318(15) 0.0320(8) Uani 1 1 d . . .
O3 O 0.2900(3) 0.02428(15) 0.18422(13) 0.0347(8) Uani 1 1 d . . .
Si1 Si 0.72770(10) -0.07198(6) 0.41310(6) 0.0235(3) Uani 1 1 d . . .
Si2 Si 0.69545(10) 0.16597(6) 0.27373(5) 0.0238(3) Uani 1 1 d . . .
Si3 Si 0.40654(11) 0.10410(6) 0.52502(5) 0.0257(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.266(5) . ?
C1 O1 1.343(5) . ?
C1 C19 1.517(6) . ?
C2 O1 1.467(5) . ?
C2 C3 1.539(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.483(5) . ?
C3 C4 1.523(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.521(7) . ?
C4 C6 1.525(7) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.273(5) . ?
C7 O2 1.343(5) . ?
C7 C19 1.516(6) . ?
C8 O2 1.469(5) . ?
C8 C9 1.526(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.494(5) . ?
C9 C10 1.534(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.522(6) . ?
C10 C12 1.534(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.273(5) . ?
C13 O3 1.340(5) . ?
C13 C19 1.511(6) . ?
C14 O3 1.463(5) . ?
C14 C15 1.545(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.491(5) . ?
C15 C16 1.529(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.520(7) . ?
C16 C18 1.536(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.533(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si1 1.833(4) . ?
C21 Lu1 2.379(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 Si1 1.882(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si1 1.874(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.389(6) . ?
C24 C29 1.398(6) . ?
C24 Si1 1.899(4) . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 Si2 1.833(4) . ?
C30 Lu1 2.373(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 Si2 1.880(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si2 1.870(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.391(6) . ?
C33 C38 1.392(6) . ?
C33 Si2 1.901(4) . ?
C34 C35 1.395(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 Si3 1.825(4) . ?
C39 Lu1 2.372(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 Si3 1.876(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Si3 1.885(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.388(6) . ?
C42 C43 1.393(6) . ?
C42 Si3 1.893(4) . ?
C43 C44 1.388(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
Lu1 N2 2.504(3) . ?
Lu1 N1 2.510(3) . ?
Lu1 N3 2.522(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 O1 119.2(4) . . ?
N1 C1 C19 125.6(4) . . ?
O1 C1 C19 115.1(3) . . ?
O1 C2 C3 104.0(3) . . ?
O1 C2 H2A 111.0 . . ?
C3 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N1 C3 C4 111.1(3) . . ?
N1 C3 C2 102.5(3) . . ?
C4 C3 C2 114.7(4) . . ?
N1 C3 H3 109.5 . . ?
C4 C3 H3 109.5 . . ?
C2 C3 H3 109.5 . . ?
C5 C4 C3 112.2(4) . . ?
C5 C4 C6 111.4(4) . . ?
C3 C4 C6 110.3(4) . . ?
C5 C4 H4 107.6 . . ?
C3 C4 H4 107.6 . . ?
C6 C4 H4 107.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 O2 119.0(4) . . ?
N2 C7 C19 124.9(4) . . ?
O2 C7 C19 116.1(3) . . ?
O2 C8 C9 104.6(3) . . ?
O2 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
O2 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N2 C9 C8 102.4(3) . . ?
N2 C9 C10 109.4(3) . . ?
C8 C9 C10 115.7(4) . . ?
N2 C9 H9 109.7 . . ?
C8 C9 H9 109.7 . . ?
C10 C9 H9 109.7 . . ?
C11 C10 C12 110.7(4) . . ?
C11 C10 C9 113.6(4) . . ?
C12 C10 C9 109.5(4) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C9 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 O3 118.6(4) . . ?
N3 C13 C19 124.3(4) . . ?
O3 C13 C19 117.1(4) . . ?
O3 C14 C15 104.4(3) . . ?
O3 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
O3 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
N3 C15 C16 110.7(3) . . ?
N3 C15 C14 101.7(3) . . ?
C16 C15 C14 115.5(4) . . ?
N3 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C14 C15 H15 109.5 . . ?
C17 C16 C15 113.8(4) . . ?
C17 C16 C18 111.8(4) . . ?
C15 C16 C18 109.2(4) . . ?
C17 C16 H16 107.2 . . ?
C15 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 C7 106.4(3) . . ?
C13 C19 C1 108.0(3) . . ?
C7 C19 C1 105.9(3) . . ?
C13 C19 C20 112.2(4) . . ?
C7 C19 C20 112.0(3) . . ?
C1 C19 C20 111.9(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 Lu1 128.5(2) . . ?
Si1 C21 H21A 105.2 . . ?
Lu1 C21 H21A 105.2 . . ?
Si1 C21 H21B 105.2 . . ?
Lu1 C21 H21B 105.2 . . ?
H21A C21 H21B 105.9 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 115.9(4) . . ?
C25 C24 Si1 119.9(3) . . ?
C29 C24 Si1 124.2(3) . . ?
C26 C25 C24 122.4(4) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 122.1(5) . . ?
C28 C29 H29 118.9 . . ?
C24 C29 H29 118.9 . . ?
Si2 C30 Lu1 141.1(2) . . ?
Si2 C30 H30A 101.7 . . ?
Lu1 C30 H30A 101.7 . . ?
Si2 C30 H30B 101.7 . . ?
Lu1 C30 H30B 101.7 . . ?
H30A C30 H30B 104.7 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 116.8(4) . . ?
C34 C33 Si2 120.2(3) . . ?
C38 C33 Si2 123.0(4) . . ?
C33 C34 C35 121.8(5) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 122.0(5) . . ?
C37 C38 H38 119.0 . . ?
C33 C38 H38 119.0 . . ?
Si3 C39 Lu1 141.9(2) . . ?
Si3 C39 H39A 101.5 . . ?
Lu1 C39 H39A 101.5 . . ?
Si3 C39 H39B 101.5 . . ?
Lu1 C39 H39B 101.5 . . ?
H39A C39 H39B 104.6 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 116.4(4) . . ?
C47 C42 Si3 121.3(3) . . ?
C43 C42 Si3 122.3(3) . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 119.3(4) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 120.3(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 121.9(4) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
C39 Lu1 C30 99.22(13) . . ?
C39 Lu1 C21 99.24(14) . . ?
C30 Lu1 C21 102.41(14) . . ?
C39 Lu1 N2 93.35(13) . . ?
C30 Lu1 N2 163.20(12) . . ?
C21 Lu1 N2 86.41(12) . . ?
C39 Lu1 N1 95.52(13) . . ?
C30 Lu1 N1 95.73(13) . . ?
C21 Lu1 N1 154.36(13) . . ?
N2 Lu1 N1 71.84(11) . . ?
C39 Lu1 N3 164.81(13) . . ?
C30 Lu1 N3 92.71(12) . . ?
C21 Lu1 N3 87.25(13) . . ?
N2 Lu1 N3 73.24(12) . . ?
N1 Lu1 N3 73.81(11) . . ?
C1 N1 C3 106.8(3) . . ?
C1 N1 Lu1 120.3(3) . . ?
C3 N1 Lu1 129.4(2) . . ?
C7 N2 C9 106.5(4) . . ?
C7 N2 Lu1 119.9(3) . . ?
C9 N2 Lu1 128.5(2) . . ?
C13 N3 C15 107.4(3) . . ?
C13 N3 Lu1 120.6(3) . . ?
C15 N3 Lu1 128.9(3) . . ?
C1 O1 C2 104.6(3) . . ?
C7 O2 C8 104.7(3) . . ?
C13 O3 C14 105.1(3) . . ?
C21 Si1 C23 110.4(2) . . ?
C21 Si1 C22 114.1(2) . . ?
C23 Si1 C22 108.0(3) . . ?
C21 Si1 C24 112.2(2) . . ?
C23 Si1 C24 105.9(2) . . ?
C22 Si1 C24 105.7(2) . . ?
C30 Si2 C32 111.5(2) . . ?
C30 Si2 C31 114.0(2) . . ?
C32 Si2 C31 107.1(2) . . ?
C30 Si2 C33 111.52(19) . . ?
C32 Si2 C33 108.6(2) . . ?
C31 Si2 C33 103.8(2) . . ?
C39 Si3 C40 114.5(2) . . ?
C39 Si3 C41 111.0(2) . . ?
C40 Si3 C41 105.2(3) . . ?
C39 Si3 C42 110.92(18) . . ?
C40 Si3 C42 105.8(2) . . ?
C41 Si3 C42 109.0(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
O1 C2 C3 N1 -16.4(4) . . . . ?
O1 C2 C3 C4 104.1(4) . . . . ?
N1 C3 C4 C5 57.4(5) . . . . ?
C2 C3 C4 C5 -58.2(5) . . . . ?
N1 C3 C4 C6 -177.8(4) . . . . ?
C2 C3 C4 C6 66.6(5) . . . . ?
O2 C8 C9 N2 -16.3(4) . . . . ?
O2 C8 C9 C10 102.6(4) . . . . ?
N2 C9 C10 C11 59.5(5) . . . . ?
C8 C9 C10 C11 -55.5(5) . . . . ?
N2 C9 C10 C12 -176.2(4) . . . . ?
C8 C9 C10 C12 68.7(5) . . . . ?
O3 C14 C15 N3 -16.2(4) . . . . ?
O3 C14 C15 C16 103.7(4) . . . . ?
N3 C15 C16 C17 56.3(5) . . . . ?
C14 C15 C16 C17 -58.6(5) . . . . ?
N3 C15 C16 C18 -178.0(4) . . . . ?
C14 C15 C16 C18 67.2(5) . . . . ?
N3 C13 C19 C7 -41.7(5) . . . . ?
O3 C13 C19 C7 137.6(4) . . . . ?
N3 C13 C19 C1 71.6(5) . . . . ?
O3 C13 C19 C1 -109.1(4) . . . . ?
N3 C13 C19 C20 -164.6(4) . . . . ?
O3 C13 C19 C20 14.7(5) . . . . ?
N2 C7 C19 C13 75.4(5) . . . . ?
O2 C7 C19 C13 -102.0(4) . . . . ?
N2 C7 C19 C1 -39.4(5) . . . . ?
O2 C7 C19 C1 143.3(4) . . . . ?
N2 C7 C19 C20 -161.6(4) . . . . ?
O2 C7 C19 C20 21.0(5) . . . . ?
N1 C1 C19 C13 -42.5(6) . . . . ?
O1 C1 C19 C13 139.9(4) . . . . ?
N1 C1 C19 C7 71.1(5) . . . . ?
O1 C1 C19 C7 -106.4(4) . . . . ?
N1 C1 C19 C20 -166.5(4) . . . . ?
O1 C1 C19 C20 15.9(5) . . . . ?
C29 C24 C25 C26 -2.1(6) . . . . ?
Si1 C24 C25 C26 177.6(3) . . . . ?
C24 C25 C26 C27 2.6(7) . . . . ?
C25 C26 C27 C28 -1.9(7) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C27 C28 C29 C24 -0.6(7) . . . . ?
C25 C24 C29 C28 1.2(7) . . . . ?
Si1 C24 C29 C28 -178.5(4) . . . . ?
C38 C33 C34 C35 -0.7(7) . . . . ?
Si2 C33 C34 C35 177.7(4) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C34 C35 C36 C37 -0.7(8) . . . . ?
C35 C36 C37 C38 -0.5(8) . . . . ?
C36 C37 C38 C33 1.1(7) . . . . ?
C34 C33 C38 C37 -0.5(6) . . . . ?
Si2 C33 C38 C37 -179.0(4) . . . . ?
C47 C42 C43 C44 0.6(7) . . . . ?
Si3 C42 C43 C44 177.6(4) . . . . ?
C42 C43 C44 C45 0.0(8) . . . . ?
C43 C44 C45 C46 0.0(8) . . . . ?
C44 C45 C46 C47 -0.6(7) . . . . ?
C45 C46 C47 C42 1.3(7) . . . . ?
C43 C42 C47 C46 -1.3(7) . . . . ?
Si3 C42 C47 C46 -178.3(4) . . . . ?
Si3 C39 Lu1 C30 84.6(3) . . . . ?
Si3 C39 Lu1 C21 -171.1(3) . . . . ?
Si3 C39 Lu1 N2 -84.2(3) . . . . ?
Si3 C39 Lu1 N1 -12.1(3) . . . . ?
Si3 C39 Lu1 N3 -56.6(6) . . . . ?
Si2 C30 Lu1 C39 152.6(3) . . . . ?
Si2 C30 Lu1 C21 51.0(4) . . . . ?
Si2 C30 Lu1 N2 -69.5(6) . . . . ?
Si2 C30 Lu1 N1 -110.8(3) . . . . ?
Si2 C30 Lu1 N3 -36.8(4) . . . . ?
Si1 C21 Lu1 C39 -11.0(3) . . . . ?
Si1 C21 Lu1 C30 90.6(3) . . . . ?
Si1 C21 Lu1 N2 -103.8(3) . . . . ?
Si1 C21 Lu1 N1 -135.3(3) . . . . ?
Si1 C21 Lu1 N3 -177.2(3) . . . . ?
O1 C1 N1 C3 -5.9(5) . . . . ?
C19 C1 N1 C3 176.7(4) . . . . ?
O1 C1 N1 Lu1 155.2(3) . . . . ?
C19 C1 N1 Lu1 -22.2(6) . . . . ?
C4 C3 N1 C1 -109.1(4) . . . . ?
C2 C3 N1 C1 13.8(4) . . . . ?
C4 C3 N1 Lu1 92.1(4) . . . . ?
C2 C3 N1 Lu1 -145.0(3) . . . . ?
C39 Lu1 N1 C1 -120.9(3) . . . . ?
C30 Lu1 N1 C1 139.2(3) . . . . ?
C21 Lu1 N1 C1 4.1(5) . . . . ?
N2 Lu1 N1 C1 -29.2(3) . . . . ?
N3 Lu1 N1 C1 48.0(3) . . . . ?
C39 Lu1 N1 C3 35.4(3) . . . . ?
C30 Lu1 N1 C3 -64.5(3) . . . . ?
C21 Lu1 N1 C3 160.4(3) . . . . ?
N2 Lu1 N1 C3 127.1(4) . . . . ?
N3 Lu1 N1 C3 -155.6(4) . . . . ?
O2 C7 N2 C9 -7.3(5) . . . . ?
C19 C7 N2 C9 175.4(4) . . . . ?
O2 C7 N2 Lu1 149.6(3) . . . . ?
C19 C7 N2 Lu1 -27.7(5) . . . . ?
C8 C9 N2 C7 14.5(4) . . . . ?
C10 C9 N2 C7 -108.8(4) . . . . ?
C8 C9 N2 Lu1 -139.7(3) . . . . ?
C10 C9 N2 Lu1 97.0(4) . . . . ?
C39 Lu1 N2 C7 148.4(3) . . . . ?
C30 Lu1 N2 C7 9.9(7) . . . . ?
C21 Lu1 N2 C7 -112.5(4) . . . . ?
N1 Lu1 N2 C7 53.7(3) . . . . ?
N3 Lu1 N2 C7 -24.3(3) . . . . ?
C39 Lu1 N2 C9 -60.4(3) . . . . ?
C30 Lu1 N2 C9 161.1(4) . . . . ?
C21 Lu1 N2 C9 38.7(3) . . . . ?
N1 Lu1 N2 C9 -155.1(4) . . . . ?
N3 Lu1 N2 C9 126.9(4) . . . . ?
O3 C13 N3 C15 -5.3(5) . . . . ?
C19 C13 N3 C15 174.1(4) . . . . ?
O3 C13 N3 Lu1 156.7(3) . . . . ?
C19 C13 N3 Lu1 -24.0(5) . . . . ?
C16 C15 N3 C13 -109.9(4) . . . . ?
C14 C15 N3 C13 13.3(4) . . . . ?
C16 C15 N3 Lu1 90.1(4) . . . . ?
C14 C15 N3 Lu1 -146.6(3) . . . . ?
C39 Lu1 N3 C13 21.1(6) . . . . ?
C30 Lu1 N3 C13 -120.7(3) . . . . ?
C21 Lu1 N3 C13 137.0(3) . . . . ?
N2 Lu1 N3 C13 49.9(3) . . . . ?
N1 Lu1 N3 C13 -25.5(3) . . . . ?
C39 Lu1 N3 C15 178.7(4) . . . . ?
C30 Lu1 N3 C15 36.9(3) . . . . ?
C21 Lu1 N3 C15 -65.4(3) . . . . ?
N2 Lu1 N3 C15 -152.4(3) . . . . ?
N1 Lu1 N3 C15 132.1(3) . . . . ?
N1 C1 O1 C2 -5.4(5) . . . . ?
C19 C1 O1 C2 172.2(4) . . . . ?
C3 C2 O1 C1 13.6(4) . . . . ?
N2 C7 O2 C8 -3.9(5) . . . . ?
C19 C7 O2 C8 173.6(4) . . . . ?
C9 C8 O2 C7 12.8(4) . . . . ?
N3 C13 O3 C14 -6.0(5) . . . . ?
C19 C13 O3 C14 174.6(4) . . . . ?
C15 C14 O3 C13 13.9(4) . . . . ?
Lu1 C21 Si1 C23 -58.7(3) . . . . ?
Lu1 C21 Si1 C22 63.2(3) . . . . ?
Lu1 C21 Si1 C24 -176.6(2) . . . . ?
C25 C24 Si1 C21 38.4(4) . . . . ?
C29 C24 Si1 C21 -142.0(4) . . . . ?
C25 C24 Si1 C23 -82.2(4) . . . . ?
C29 C24 Si1 C23 97.5(4) . . . . ?
C25 C24 Si1 C22 163.4(4) . . . . ?
C29 C24 Si1 C22 -17.0(4) . . . . ?
Lu1 C30 Si2 C32 -46.1(4) . . . . ?
Lu1 C30 Si2 C31 -167.4(3) . . . . ?
Lu1 C30 Si2 C33 75.5(4) . . . . ?
C34 C33 Si2 C30 43.3(4) . . . . ?
C38 C33 Si2 C30 -138.4(4) . . . . ?
C34 C33 Si2 C32 166.5(4) . . . . ?
C38 C33 Si2 C32 -15.1(4) . . . . ?
C34 C33 Si2 C31 -79.9(4) . . . . ?
C38 C33 Si2 C31 98.5(4) . . . . ?
Lu1 C39 Si3 C40 -177.6(3) . . . . ?
Lu1 C39 Si3 C41 63.4(4) . . . . ?
Lu1 C39 Si3 C42 -57.9(4) . . . . ?
C47 C42 Si3 C39 -16.8(4) . . . . ?
C43 C42 Si3 C39 166.3(4) . . . . ?
C47 C42 Si3 C40 108.0(4) . . . . ?
C43 C42 Si3 C40 -68.9(4) . . . . ?
C47 C42 Si3 C41 -139.3(4) . . . . ?
C43 C42 Si3 C41 43.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.094

_chemical_absolute_configuration ad


#==end

data_complex_2b
_audit_creation_date        05-07-08
_audit_creation_method CRYSTALS_ver_12.50

_chemical_name_systematic         ?
_chemical_melting_point           ?

_cell_length_a                    10.2048(10)
_cell_length_b                    19.1148(19)
_cell_length_c                    10.3849(10)
_cell_angle_alpha                 90
_cell_angle_beta                  102.054(2)
_cell_angle_gamma                 90
_cell_volume                      1981.0(3)
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'P 1 21 1 ' 
_symmetry_space_group_name_Hall   'P 2yb' 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,y+1/2,-z'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 C       0.0033   0.0016   2.3100  20.8439   1.0200  10.2075   1.5886   0.5687
   0.8650  51.6512   0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 H       0.0000   0.0000   0.4930  10.5109   0.3229  26.1257   0.1402   3.1424
   0.0408  57.7998   0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Lu     -0.4720   5.8584  28.9476   1.9018  15.2208   9.9852  15.1000   0.2610
   3.7160  84.3298   7.9763 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 N       0.0061   0.0033  12.2126   0.0057   3.1322   9.8933   2.0125  28.9975
   1.1663   0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 O       0.0106   0.0060   3.0485  13.2771   2.2868   5.7011   1.5463   0.3239
   0.8670  32.9089   0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Si      0.0817   0.0704   6.2915   2.4386   3.0353  32.3337   1.9891   0.6785
   1.5410  81.6937   1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 
 
_cell_formula_units_Z                    2
_chemical_formula_sum             'C32 H66 Lu1 N3 O3 Si3'
_chemical_formula_moiety          'C32 H66 Lu1 N3 O3 Si3'
_chemical_compound_source                ?
_chemical_formula_weight            800.12
_cell_measurement_reflns_used            0
_cell_measurement_theta_min              0
_cell_measurement_theta_max              0
_cell_measurement_temperature          173
_exptl_crystal_description        'prism' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_min           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_max           0.25 
_exptl_crystal_density_diffrn     1.341 
_exptl_crystal_density_meas       ? 
_exptl_crystal_F_000              832 
_exptl_absorpt_coefficient_mu     2.614 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details    'SADABS (Siemens, 1996)' 
_exptl_absorpt_correction_T_min   0.52 
_exptl_absorpt_correction_T_max   0.59 
_diffrn_measurement_device_type   'Nonius Kappa CCD' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
_diffrn_measurement_method        ω 
_computing_data_collection        'COLLECT (Nonius BV, 1997)' 
_computing_data_reduction         'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' 
_computing_cell_refinement        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' 
_computing_structure_solution     'SHELXS 86 (Sheldrick, 1986)' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
_diffrn_standards_interval_time   ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         ? 
_diffrn_ambient_temperature        173
_diffrn_reflns_number             13330 
_reflns_number_total              13302 
_diffrn_reflns_av_R_equivalents   0.0462 
_diffrn_reflns_theta_min          2.005 
_diffrn_reflns_theta_max          32.077 
_diffrn_measured_fraction_theta_max 0.976 
_diffrn_reflns_theta_full         30.794 
_diffrn_measured_fraction_theta_full 0.996 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -28 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        15 
_reflns_limit_h_min               -15 
_reflns_limit_h_max               14 
_reflns_limit_k_min               -28 
_reflns_limit_k_max               28 
_reflns_limit_l_min               0 
_reflns_limit_l_max               15 
_atom_sites_solution_primary      direct
_atom_sites_solution_hydrogens    geom
_refine_diff_density_min          -2.76 
_refine_diff_density_max          3.81 
_refine_ls_number_reflns          12143 
_refine_ls_number_restraints      1 
_refine_ls_number_parameters      380 
#_refine_ls_R_factor_ref 0.0300 
_refine_ls_wR_factor_ref          0.0341 
_refine_ls_goodness_of_fit_ref    1.0563 
#_reflns_number_all 13275 
_refine_ls_R_factor_all           0.0341 
_refine_ls_wR_factor_all          0.0352 
_reflns_threshold_expression      I>3.00u(I)
_reflns_number_gt                 12143 
_refine_ls_R_factor_gt            0.0300 
_refine_ls_wR_factor_gt           0.0341 
_refine_ls_shift/su_max           0.007112 
_refine_ls_abs_structure_Flack    0.001(5) 
_refine_ls_abs_structure_details  'Flack, 1159 Friedel-pairs' 
_chemical_absolute_configuration  'ad' 
_refine_ls_structure_factor_coef  F 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.59 -0.270 1.19 
;
 
 
_publ_contact_author_name         'Lutz H. Gade' 
_publ_contact_author_address 
; Anorganisch-Chemisches Institut, 
 Universitaet Heidelberg, 
 Im Neuenheimer Feld 270, 
 69120 Heidelberg, 
 Germany, 
; 
 
_publ_contact_author_phone        '+49 6221 5548443' 
_publ_contact_author_fax          '+49 6221 545609' 
_publ_contact_author_email        'lutz.gade@uni-hd.de' 

 
_publ_section_title               # Title of paper 
; ? 
; 
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary. 
loop_ 
 _publ_author_name 
 _publ_author_address 
 _publ_author_footnote 
 'Other, Anthony N.' # Author 1 
; 
 ? # Address for author 1 
; 
; 
 ? # Footnote for author 1 
; 
 'Else, S. O.' # Author 2 
; 
 ? # Address 2 
; 
; 
 ? # Footnote 2 
; 
 
 
_publ_section_abstract            # Text of the abstract 
; ? 
; 
_publ_section_comment             # Text of the paper 
; ? 
; 
_publ_section_acknowledgements    # Acknowledgments 
; ? 
; 
_publ_section_figure_captions     # Captions to figures 
; ? 
; 
 
_publ_section_exptl_refinement    # Some potentially useful phrases are: 
; 
Hydrogen atoms were placed geometrically after each cycle. 
; 
 
_publ_section_exptl_prep 
; ? 
; 
 
 
# PROCESSING SUMMARY (IUCr Office Use Only): 
_journal_date_recd_electronic     ? 
_journal_date_to_coeditor         ? 
_journal_date_from_coeditor       ? 
_journal_date_accepted            ? 
_journal_date_printers_first      ? 
_journal_date_printers_final      ? 
_journal_date_proofs_out          ? 
_journal_date_proofs_in           ? 
_journal_coeditor_name            ? 
_journal_coeditor_code            ? 
_journal_coeditor_notes           ? 
_journal_techeditor_code          ? 
_journal_techeditor_notes         ? 
_journal_coden_ASTM               ? 
_journal_name_full                ? 
_journal_year                     ? 
_journal_volume                   ? 
_journal_issue                    ? 
_journal_page_first               ? 
_journal_page_last                ? 
_journal_suppl_publ_number        ? 
_journal_suppl_publ_pages         ? 
 
# End of 'script/refcif.dat' 
 
 
 
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
Nonius BV, COLLECT Software, (1997-2001) 
 
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, 
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. 
New York: Academic Press. 
 
Prince, E. 
Mathematical Techniques in Crystallography 
and Materials Science 
Springer-Verlag, New York, 1982. 
 
Siemens Industrial Automation, Inc (1996). 
SADABS: Area-Detector Absorption Correction;: Madison, WI. 
 
Sheldrick, G.M. (1986). SHELXS86. Program for the solution of 
crystal structures. Univ. of Gottingen, Federal Republic of Germany. 
 
Watkin D.J. (1994), 
Acta Cryst, A50, 411-437 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical 
Crystallography Laboratory, OXFORD, UK. 
; 

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Lu1 Lu 0.614018(8) 0.13247(2) 0.242513(9) 0.0104 1.0000 Uani . . . . . . 
Si1 Si 0.75528(9) 0.29883(5) 0.12024(9) 0.0151 1.0000 Uani . . . . . . 
Si2 Si 0.33079(8) 0.23918(5) 0.34902(9) 0.0139 1.0000 Uani . . . . . . 
Si3 Si 0.37967(8) 0.11267(5) -0.09527(8) 0.0146 1.0000 Uani . . . . . . 
N1 N 0.8136(2) 0.12567(19) 0.4314(2) 0.0129 1.0000 Uani . . . . . . 
N2 N 0.5708(3) 0.03595(13) 0.3953(3) 0.0129 1.0000 Uani . . . . . . 
N3 N 0.7480(2) 0.02638(13) 0.2029(2) 0.0120 1.0000 Uani . . . . . . 
O1 O 0.9913(2) 0.06835(11) 0.5500(2) 0.0154 1.0000 Uani . . . . . . 
O2 O 0.6416(2) -0.03829(12) 0.5649(2) 0.0150 1.0000 Uani . . . . . . 
O3 O 0.8328(3) -0.08041(15) 0.2595(3) 0.0170 1.0000 Uani . . . . . . 
C1 C 0.8890(3) -0.06119(15) 0.5236(3) 0.0151 1.0000 Uani . . . . . . 
C2 C 0.8074(3) -0.00435(14) 0.4393(3) 0.0107 1.0000 Uani . . . . . . 
C3 C 0.8692(3) 0.06777(16) 0.4719(3) 0.0100 1.0000 Uani . . . . . . 
C4 C 1.0329(3) 0.1414(2) 0.5566(3) 0.0190 1.0000 Uani . . . . . . 
C5 C 0.9060(3) 0.18213(16) 0.4933(3) 0.0120 1.0000 Uani . . . . . . 
C6 C 0.8446(3) 0.22529(15) 0.5903(3) 0.0147 1.0000 Uani . . . . . . 
C7 C 0.9396(3) 0.28534(15) 0.6453(3) 0.0174 1.0000 Uani . . . . . . 
C8 C 0.8105(5) 0.1810(2) 0.7001(4) 0.0297 1.0000 Uani . . . . . . 
C9 C 0.6650(3) -0.00057(14) 0.4634(3) 0.0114 1.0000 Uani . . . . . . 
C10 C 0.5056(3) -0.01993(18) 0.5761(3) 0.0183 1.0000 Uani . . . . . . 
C11 C 0.4487(3) 0.02090(15) 0.4485(3) 0.0128 1.0000 Uani . . . . . . 
C12 C 0.3450(3) -0.02025(16) 0.3486(3) 0.0165 1.0000 Uani . . . . . . 
C13 C 0.2188(3) -0.03142(18) 0.4043(3) 0.0198 1.0000 Uani . . . . . . 
C14 C 0.3979(4) -0.0892(2) 0.3075(4) 0.0258 1.0000 Uani . . . . . . 
C15 C 0.7948(3) -0.01719(15) 0.2930(3) 0.0122 1.0000 Uani . . . . . . 
C16 C 0.7964(4) -0.08345(17) 0.1160(3) 0.0200 1.0000 Uani . . . . . . 
C17 C 0.7571(3) -0.00715(17) 0.0756(3) 0.0143 1.0000 Uani . . . . . . 
C18 C 0.8569(3) 0.03166(16) 0.0084(3) 0.0154 1.0000 Uani . . . . . . 
C19 C 0.8569(4) -0.00065(17) -0.1258(3) 0.0205 1.0000 Uani . . . . . . 
C20 C 0.9975(4) 0.0339(2) 0.0938(4) 0.0254 1.0000 Uani . . . . . . 
C21 C 0.7522(3) 0.20356(15) 0.1362(3) 0.0154 1.0000 Uani . . . . . . 
C22 C 0.8725(4) 0.3313(2) 0.0137(4) 0.0282 1.0000 Uani . . . . . . 
C23 C 0.8129(6) 0.3436(2) 0.2839(4) 0.0262 1.0000 Uani . . . . . . 
C24 C 0.5853(4) 0.3339(2) 0.0446(4) 0.0271 1.0000 Uani . . . . . . 
C25 C 0.5055(3) 0.21014(16) 0.3651(3) 0.0157 1.0000 Uani . . . . . . 
C26 C 0.2931(3) 0.26294(18) 0.5144(3) 0.0205 1.0000 Uani . . . . . . 
C27 C 0.2044(3) 0.17129(18) 0.2756(4) 0.0231 1.0000 Uani . . . . . . 
C28 C 0.2886(4) 0.31726(18) 0.2375(3) 0.0220 1.0000 Uani . . . . . . 
C29 C 0.4414(3) 0.08442(16) 0.0754(3) 0.0149 1.0000 Uani . . . . . . 
C30 C 0.2777(4) 0.04317(19) -0.1991(4) 0.0245 1.0000 Uani . . . . . . 
C31 C 0.5185(3) 0.1349(4) -0.1825(3) 0.0228 1.0000 Uani . . . . . . 
C32 C 0.2747(4) 0.19410(19) -0.1011(4) 0.0243 1.0000 Uani . . . . . . 
H11 H 0.8462 -0.1078 0.5001 0.0197 1.0000 Uiso R . . . . . 
H12 H 0.9823 -0.0617 0.5075 0.0197 1.0000 Uiso R . . . . . 
H13 H 0.8920 -0.0512 0.6187 0.0197 1.0000 Uiso R . . . . . 
H41 H 1.0648 0.1561 0.6503 0.0216 1.0000 Uiso R . . . . . 
H42 H 1.1058 0.1490 0.5070 0.0216 1.0000 Uiso R . . . . . 
H51 H 0.9264 0.2135 0.4230 0.0139 1.0000 Uiso R . . . . . 
H61 H 0.7591 0.2462 0.5405 0.0188 1.0000 Uiso R . . . . . 
H71 H 0.8992 0.3133 0.7085 0.0215 1.0000 Uiso R . . . . . 
H72 H 1.0277 0.2659 0.6919 0.0215 1.0000 Uiso R . . . . . 
H73 H 0.9534 0.3161 0.5714 0.0215 1.0000 Uiso R . . . . . 
H81 H 0.7707 0.2111 0.7607 0.0389 1.0000 Uiso R . . . . . 
H82 H 0.8942 0.1585 0.7503 0.0389 1.0000 Uiso R . . . . . 
H83 H 0.7448 0.1439 0.6616 0.0389 1.0000 Uiso R . . . . . 
H101 H 0.5070 0.0099 0.6556 0.0238 1.0000 Uiso R . . . . . 
H102 H 0.4513 -0.0630 0.5817 0.0238 1.0000 Uiso R . . . . . 
H111 H 0.4086 0.0659 0.4707 0.0170 1.0000 Uiso R . . . . . 
H121 H 0.3188 0.0095 0.2681 0.0210 1.0000 Uiso R . . . . . 
H131 H 0.1506 -0.0581 0.3396 0.0258 1.0000 Uiso R . . . . . 
H132 H 0.2431 -0.0585 0.4883 0.0258 1.0000 Uiso R . . . . . 
H133 H 0.1808 0.0150 0.4221 0.0258 1.0000 Uiso R . . . . . 
H141 H 0.3258 -0.1133 0.2426 0.0320 1.0000 Uiso R . . . . . 
H142 H 0.4267 -0.1198 0.3865 0.0320 1.0000 Uiso R . . . . . 
H143 H 0.4763 -0.0799 0.2660 0.0320 1.0000 Uiso R . . . . . 
H161 H 0.8745 -0.0987 0.0785 0.0254 1.0000 Uiso R . . . . . 
H162 H 0.7196 -0.1161 0.0858 0.0254 1.0000 Uiso R . . . . . 
H171 H 0.6665 -0.0069 0.0159 0.0174 1.0000 Uiso R . . . . . 
H181 H 0.8250 0.0810 -0.0066 0.0200 1.0000 Uiso R . . . . . 
H191 H 0.9217 0.0250 -0.1688 0.0252 1.0000 Uiso R . . . . . 
H192 H 0.8841 -0.0509 -0.1140 0.0252 1.0000 Uiso R . . . . . 
H193 H 0.7650 0.0026 -0.1825 0.0252 1.0000 Uiso R . . . . . 
H201 H 1.0579 0.0598 0.0460 0.0318 1.0000 Uiso R . . . . . 
H202 H 1.0312 -0.0150 0.1121 0.0318 1.0000 Uiso R . . . . . 
H203 H 0.9960 0.0581 0.1788 0.0318 1.0000 Uiso R . . . . . 
H211 H 0.8458 0.1910 0.1810 0.0199 1.0000 Uiso R . . . . . 
H212 H 0.7342 0.1861 0.0434 0.0199 1.0000 Uiso R . . . . . 
H221 H 0.8691 0.3836 0.0093 0.0352 1.0000 Uiso R . . . . . 
H222 H 0.9661 0.3160 0.0527 0.0352 1.0000 Uiso R . . . . . 
H223 H 0.8444 0.3116 -0.0770 0.0352 1.0000 Uiso R . . . . . 
H231 H 0.8126 0.3954 0.2702 0.0316 1.0000 Uiso R . . . . . 
H232 H 0.9057 0.3278 0.3248 0.0316 1.0000 Uiso R . . . . . 
H233 H 0.7509 0.3316 0.3435 0.0316 1.0000 Uiso R . . . . . 
H241 H 0.5897 0.3860 0.0372 0.0331 1.0000 Uiso R . . . . . 
H242 H 0.5547 0.3132 -0.0451 0.0331 1.0000 Uiso R . . . . . 
H243 H 0.5206 0.3212 0.1010 0.0331 1.0000 Uiso R . . . . . 
H251 H 0.5552 0.2550 0.3624 0.0207 1.0000 Uiso R . . . . . 
H252 H 0.5281 0.1903 0.4561 0.0207 1.0000 Uiso R . . . . . 
H261 H 0.1976 0.2783 0.5023 0.0266 1.0000 Uiso R . . . . . 
H262 H 0.3534 0.3018 0.5547 0.0266 1.0000 Uiso R . . . . . 
H263 H 0.3083 0.2212 0.5736 0.0266 1.0000 Uiso R . . . . . 
H271 H 0.1121 0.1905 0.2696 0.0289 1.0000 Uiso R . . . . . 
H272 H 0.2165 0.1288 0.3329 0.0289 1.0000 Uiso R . . . . . 
H273 H 0.2169 0.1585 0.1856 0.0289 1.0000 Uiso R . . . . . 
H281 H 0.1928 0.3308 0.2317 0.0271 1.0000 Uiso R . . . . . 
H282 H 0.3480 0.3573 0.2740 0.0271 1.0000 Uiso R . . . . . 
H283 H 0.3028 0.3053 0.1477 0.0271 1.0000 Uiso R . . . . . 
H291 H 0.4696 0.0348 0.0673 0.0185 1.0000 Uiso R . . . . . 
H292 H 0.3600 0.0855 0.1149 0.0185 1.0000 Uiso R . . . . . 
H301 H 0.2466 0.0609 -0.2910 0.0281 1.0000 Uiso R . . . . . 
H302 H 0.3335 0.0002 -0.2004 0.0281 1.0000 Uiso R . . . . . 
H303 H 0.1983 0.0315 -0.1607 0.0281 1.0000 Uiso R . . . . . 
H311 H 0.4791 0.1499 -0.2747 0.0282 1.0000 Uiso R . . . . . 
H312 H 0.5733 0.1739 -0.1346 0.0282 1.0000 Uiso R . . . . . 
H313 H 0.5768 0.0930 -0.1845 0.0282 1.0000 Uiso R . . . . . 
H321 H 0.2424 0.2087 -0.1948 0.0295 1.0000 Uiso R . . . . . 
H322 H 0.3301 0.2324 -0.0515 0.0295 1.0000 Uiso R . . . . . 
H323 H 0.1960 0.1845 -0.0602 0.0295 1.0000 Uiso R . . . . . 

_refine_ls_extinction_method 
    'None'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Lu1 . N1 . 2.519(2)    yes
Lu1 . N2 . 2.532(3)    yes
Lu1 . N3 . 2.527(2)    yes
Lu1 . C21 . 2.388(3)    yes
Lu1 . C25 . 2.375(3)    yes
Lu1 . C29 . 2.384(3)    yes
Si1 . C21 . 1.829(3)    yes
Si1 . C22 . 1.896(4)    yes
Si1 . C23 . 1.884(4)    yes
Si1 . C24 . 1.873(4)    yes
Si2 . C25 . 1.841(3)    yes
Si2 . C26 . 1.892(3)    yes
Si2 . C27 . 1.876(3)    yes
Si2 . C28 . 1.883(4)    yes
Si3 . C29 . 1.834(3)    yes
Si3 . C30 . 1.882(3)    yes
Si3 . C31 . 1.883(3)    yes
Si3 . C32 . 1.883(4)    yes
N1 . C3 . 1.275(5)    yes
N1 . C5 . 1.488(4)    yes
N2 . C9 . 1.276(4)    yes
N2 . C11 . 1.492(4)    yes
N3 . C15 . 1.269(4)    yes
N3 . C17 . 1.489(4)    yes
O1 . C3 . 1.337(4)    yes
O1 . C4 . 1.456(4)    yes
O2 . C9 . 1.339(3)    yes
O2 . C10 . 1.459(4)    yes
O3 . C15 . 1.337(4)    yes
O3 . C16 . 1.460(4)    yes
C1 . C2 . 1.529(4)    yes
C1 . H11 . 1.000    no
C1 . H12 . 1.000    no
C1 . H13 . 1.000    no
C2 . C3 . 1.525(4)    yes
C2 . C9 . 1.527(4)    yes
C2 . C15 . 1.517(4)    yes
C4 . C5 . 1.536(5)    yes
C4 . H41 . 1.000    no
C4 . H42 . 1.000    no
C5 . C6 . 1.534(4)    yes
C5 . H51 . 1.000    no
C6 . C7 . 1.534(4)    yes
C6 . C8 . 1.517(5)    yes
C6 . H61 . 1.000    no
C7 . H71 . 1.000    no
C7 . H72 . 1.000    no
C7 . H73 . 1.000    no
C8 . H81 . 1.000    no
C8 . H82 . 1.000    no
C8 . H83 . 1.000    no
C10 . C11 . 1.544(4)    yes
C10 . H101 . 1.000    no
C10 . H102 . 1.000    no
C11 . C12 . 1.535(4)    yes
C11 . H111 . 1.000    no
C12 . C13 . 1.533(4)    yes
C12 . C14 . 1.519(5)    yes
C12 . H121 . 1.000    no
C13 . H131 . 1.000    no
C13 . H132 . 1.000    no
C13 . H133 . 1.000    no
C14 . H141 . 1.000    no
C14 . H142 . 1.000    no
C14 . H143 . 1.000    no
C16 . C17 . 1.547(5)    yes
C16 . H161 . 1.000    no
C16 . H162 . 1.000    no
C17 . C18 . 1.540(5)    yes
C17 . H171 . 1.000    no
C18 . C19 . 1.524(4)    yes
C18 . C20 . 1.521(5)    yes
C18 . H181 . 1.000    no
C19 . H191 . 1.000    no
C19 . H192 . 1.000    no
C19 . H193 . 1.000    no
C20 . H201 . 1.000    no
C20 . H202 . 1.000    no
C20 . H203 . 1.000    no
C21 . H211 . 1.000    no
C21 . H212 . 1.000    no
C22 . H221 . 1.000    no
C22 . H222 . 1.000    no
C22 . H223 . 1.000    no
C23 . H231 . 1.000    no
C23 . H232 . 1.000    no
C23 . H233 . 1.000    no
C24 . H241 . 1.000    no
C24 . H242 . 1.000    no
C24 . H243 . 1.000    no
C25 . H251 . 1.000    no
C25 . H252 . 1.000    no
C26 . H261 . 1.000    no
C26 . H262 . 1.000    no
C26 . H263 . 1.000    no
C27 . H271 . 1.000    no
C27 . H272 . 1.000    no
C27 . H273 . 1.000    no
C28 . H281 . 1.000    no
C28 . H282 . 1.000    no
C28 . H283 . 1.000    no
C29 . H291 . 1.000    no
C29 . H292 . 1.000    no
C30 . H301 . 1.000    no
C30 . H302 . 1.000    no
C30 . H303 . 1.000    no
C31 . H311 . 1.000    no
C31 . H312 . 1.000    no
C31 . H313 . 1.000    no
C32 . H321 . 1.000    no
C32 . H322 . 1.000    no
C32 . H323 . 1.000    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
N1 . Lu1 . N2 . 72.11(9)    yes
N1 . Lu1 . N3 . 73.03(9)    yes
N2 . Lu1 . N3 . 71.84(8)    yes
N1 . Lu1 . C21 . 85.98(10)    yes
N2 . Lu1 . C21 . 154.35(10)    yes
N3 . Lu1 . C21 . 89.40(9)    yes
N1 . Lu1 . C25 . 90.39(10)    yes
N2 . Lu1 . C25 . 87.58(10)    yes
N3 . Lu1 . C25 . 156.59(10)    yes
C21 . Lu1 . C25 . 106.18(11)    yes
N1 . Lu1 . C29 . 154.37(11)    yes
N2 . Lu1 . C29 . 88.64(9)    yes
N3 . Lu1 . C29 . 85.14(9)    yes
C21 . Lu1 . C29 . 107.50(10)    yes
C25 . Lu1 . C29 . 105.93(11)    yes
C21 . Si1 . C22 . 113.82(17)    yes
C21 . Si1 . C23 . 112.25(18)    yes
C22 . Si1 . C23 . 105.2(2)    yes
C21 . Si1 . C24 . 111.27(16)    yes
C22 . Si1 . C24 . 106.26(18)    yes
C23 . Si1 . C24 . 107.6(2)    yes
C25 . Si2 . C26 . 111.53(15)    yes
C25 . Si2 . C27 . 113.51(15)    yes
C26 . Si2 . C27 . 106.38(16)    yes
C25 . Si2 . C28 . 112.80(15)    yes
C26 . Si2 . C28 . 107.71(16)    yes
C27 . Si2 . C28 . 104.40(17)    yes
C29 . Si3 . C30 . 112.52(16)    yes
C29 . Si3 . C31 . 112.99(14)    yes
C30 . Si3 . C31 . 105.4(2)    yes
C29 . Si3 . C32 . 110.63(15)    yes
C30 . Si3 . C32 . 108.81(17)    yes
C31 . Si3 . C32 . 106.2(2)    yes
Lu1 . N1 . C3 . 122.3(2)    yes
Lu1 . N1 . C5 . 129.5(2)    yes
C3 . N1 . C5 . 106.8(3)    yes
Lu1 . N2 . C9 . 122.44(19)    yes
Lu1 . N2 . C11 . 129.84(19)    yes
C9 . N2 . C11 . 106.3(2)    yes
Lu1 . N3 . C15 . 122.66(19)    yes
Lu1 . N3 . C17 . 128.73(18)    yes
C15 . N3 . C17 . 106.8(2)    yes
C3 . O1 . C4 . 105.2(2)    yes
C9 . O2 . C10 . 105.2(2)    yes
C15 . O3 . C16 . 106.0(3)    yes
C2 . C1 . H11 . 109.596    no
C2 . C1 . H12 . 109.531    no
H11 . C1 . H12 . 109.476    no
C2 . C1 . H13 . 109.273    no
H11 . C1 . H13 . 109.476    no
H12 . C1 . H13 . 109.476    no
C1 . C2 . C3 . 111.4(2)    yes
C1 . C2 . C9 . 111.3(2)    yes
C3 . C2 . C9 . 106.5(2)    yes
C1 . C2 . C15 . 112.4(2)    yes
C3 . C2 . C15 . 108.3(2)    yes
C9 . C2 . C15 . 106.7(2)    yes
C2 . C3 . O1 . 115.6(3)    yes
C2 . C3 . N1 . 125.2(3)    yes
O1 . C3 . N1 . 119.2(3)    yes
O1 . C4 . C5 . 104.8(2)    yes
O1 . C4 . H41 . 110.422    no
C5 . C4 . H41 . 110.331    no
O1 . C4 . H42 . 110.885    no
C5 . C4 . H42 . 110.900    no
H41 . C4 . H42 . 109.467    no
C4 . C5 . N1 . 102.6(3)    yes
C4 . C5 . C6 . 114.6(3)    yes
N1 . C5 . C6 . 111.4(2)    yes
C4 . C5 . H51 . 109.367    no
N1 . C5 . H51 . 109.218    no
C6 . C5 . H51 . 109.420    no
C5 . C6 . C7 . 109.5(2)    yes
C5 . C6 . C8 . 112.4(3)    yes
C7 . C6 . C8 . 111.4(3)    yes
C5 . C6 . H61 . 107.848    no
C7 . C6 . H61 . 108.037    no
C8 . C6 . H61 . 107.451    no
C6 . C7 . H71 . 109.224    no
C6 . C7 . H72 . 109.661    no
H71 . C7 . H72 . 109.476    no
C6 . C7 . H73 . 109.515    no
H71 . C7 . H73 . 109.476    no
H72 . C7 . H73 . 109.476    no
C6 . C8 . H81 . 109.740    no
C6 . C8 . H82 . 109.065    no
H81 . C8 . H82 . 109.475    no
C6 . C8 . H83 . 109.595    no
H81 . C8 . H83 . 109.476    no
H82 . C8 . H83 . 109.476    no
C2 . C9 . O2 . 115.8(2)    yes
C2 . C9 . N2 . 124.6(2)    yes
O2 . C9 . N2 . 119.6(3)    yes
O2 . C10 . C11 . 104.3(2)    yes
O2 . C10 . H101 . 110.667    no
C11 . C10 . H101 . 111.015    no
O2 . C10 . H102 . 110.743    no
C11 . C10 . H102 . 110.601    no
H101 . C10 . H102 . 109.467    no
C10 . C11 . N2 . 102.8(2)    yes
C10 . C11 . C12 . 113.8(2)    yes
N2 . C11 . C12 . 111.1(2)    yes
C10 . C11 . H111 . 109.558    no
N2 . C11 . H111 . 109.463    no
C12 . C11 . H111 . 109.838    no
C11 . C12 . C13 . 109.4(3)    yes
C11 . C12 . C14 . 113.5(3)    yes
C13 . C12 . C14 . 111.2(3)    yes
C11 . C12 . H121 . 107.455    no
C13 . C12 . H121 . 107.191    no
C14 . C12 . H121 . 107.846    no
C12 . C13 . H131 . 109.845    no
C12 . C13 . H132 . 109.013    no
H131 . C13 . H132 . 109.476    no
C12 . C13 . H133 . 109.540    no
H131 . C13 . H133 . 109.476    no
H132 . C13 . H133 . 109.476    no
C12 . C14 . H141 . 109.483    no
C12 . C14 . H142 . 109.677    no
H141 . C14 . H142 . 109.476    no
C12 . C14 . H143 . 109.239    no
H141 . C14 . H143 . 109.476    no
H142 . C14 . H143 . 109.476    no
C2 . C15 . O3 . 116.0(3)    yes
C2 . C15 . N3 . 124.9(3)    yes
O3 . C15 . N3 . 119.1(3)    yes
O3 . C16 . C17 . 103.6(2)    yes
O3 . C16 . H161 . 110.775    no
C17 . C16 . H161 . 110.578    no
O3 . C16 . H162 . 111.104    no
C17 . C16 . H162 . 111.223    no
H161 . C16 . H162 . 109.467    no
C16 . C17 . N3 . 103.1(2)    yes
C16 . C17 . C18 . 114.7(3)    yes
N3 . C17 . C18 . 111.4(2)    yes
C16 . C17 . H171 . 109.029    no
N3 . C17 . H171 . 109.172    no
C18 . C17 . H171 . 109.261    no
C17 . C18 . C19 . 110.2(3)    yes
C17 . C18 . C20 . 112.4(3)    yes
C19 . C18 . C20 . 111.4(3)    yes
C17 . C18 . H181 . 107.457    no
C19 . C18 . H181 . 107.592    no
C20 . C18 . H181 . 107.540    no
C18 . C19 . H191 . 109.595    no
C18 . C19 . H192 . 109.290    no
H191 . C19 . H192 . 109.476    no
C18 . C19 . H193 . 109.515    no
H191 . C19 . H193 . 109.476    no
H192 . C19 . H193 . 109.476    no
C18 . C20 . H201 . 109.197    no
C18 . C20 . H202 . 109.250    no
H201 . C20 . H202 . 109.476    no
C18 . C20 . H203 . 109.952    no
H201 . C20 . H203 . 109.476    no
H202 . C20 . H203 . 109.476    no
Lu1 . C21 . Si1 . 129.13(15)    yes
Lu1 . C21 . H211 . 104.326    no
Si1 . C21 . H211 . 104.332    no
Lu1 . C21 . H212 . 104.383    no
Si1 . C21 . H212 . 104.386    no
H211 . C21 . H212 . 109.467    no
Si1 . C22 . H221 . 109.470    no
Si1 . C22 . H222 . 109.423    no
H221 . C22 . H222 . 109.476    no
Si1 . C22 . H223 . 109.508    no
H221 . C22 . H223 . 109.476    no
H222 . C22 . H223 . 109.476    no
Si1 . C23 . H231 . 109.253    no
Si1 . C23 . H232 . 109.603    no
H231 . C23 . H232 . 109.476    no
Si1 . C23 . H233 . 109.543    no
H231 . C23 . H233 . 109.476    no
H232 . C23 . H233 . 109.476    no
Si1 . C24 . H241 . 109.612    no
Si1 . C24 . H242 . 109.305    no
H241 . C24 . H242 . 109.476    no
Si1 . C24 . H243 . 109.483    no
H241 . C24 . H243 . 109.476    no
H242 . C24 . H243 . 109.476    no
Lu1 . C25 . Si2 . 133.72(17)    yes
Lu1 . C25 . H251 . 103.042    no
Si2 . C25 . H251 . 103.070    no
Lu1 . C25 . H252 . 103.178    no
Si2 . C25 . H252 . 103.163    no
H251 . C25 . H252 . 109.467    no
Si2 . C26 . H261 . 109.514    no
Si2 . C26 . H262 . 109.538    no
H261 . C26 . H262 . 109.476    no
Si2 . C26 . H263 . 109.348    no
H261 . C26 . H263 . 109.476    no
H262 . C26 . H263 . 109.476    no
Si2 . C27 . H271 . 109.286    no
Si2 . C27 . H272 . 109.344    no
H271 . C27 . H272 . 109.476    no
Si2 . C27 . H273 . 109.769    no
H271 . C27 . H273 . 109.476    no
H272 . C27 . H273 . 109.476    no
Si2 . C28 . H281 . 109.670    no
Si2 . C28 . H282 . 109.265    no
H281 . C28 . H282 . 109.476    no
Si2 . C28 . H283 . 109.465    no
H281 . C28 . H283 . 109.476    no
H282 . C28 . H283 . 109.476    no
Lu1 . C29 . Si3 . 129.98(15)    yes
Lu1 . C29 . H291 . 104.203    no
Si3 . C29 . H291 . 104.127    no
Lu1 . C29 . H292 . 104.135    no
Si3 . C29 . H292 . 104.053    no
H291 . C29 . H292 . 109.467    no
Si3 . C30 . H301 . 109.559    no
Si3 . C30 . H302 . 109.809    no
H301 . C30 . H302 . 109.476    no
Si3 . C30 . H303 . 109.031    no
H301 . C30 . H303 . 109.476    no
H302 . C30 . H303 . 109.476    no
Si3 . C31 . H311 . 109.426    no
Si3 . C31 . H312 . 109.122    no
H311 . C31 . H312 . 109.476    no
Si3 . C31 . H313 . 109.852    no
H311 . C31 . H313 . 109.476    no
H312 . C31 . H313 . 109.476    no
Si3 . C32 . H321 . 109.300    no
Si3 . C32 . H322 . 109.423    no
H321 . C32 . H322 . 109.476    no
Si3 . C32 . H323 . 109.677    no
H321 . C32 . H323 . 109.476    no
H322 . C32 . H323 . 109.476    no
 #==end

 
data_complex_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H66 Er N3 O3 Si3'
_chemical_formula_weight         792.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4

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

_cell_length_a                   10.2557(6)
_cell_length_b                   19.0994(11)
_cell_length_c                   10.3659(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0110(10)
_cell_angle_gamma                90.00
_cell_volume                     1986.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_absorpt_coefficient_mu    2.235

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min   0.5598 
_exptl_absorpt_correction_T_max   0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41782
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         28.28
_reflns_number_total             9856
_reflns_number_gt                8740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF (Beurskens, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0250P)²+1.6322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_number_reflns         9856
_refine_ls_number_parameters     395
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.080
_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
C1 C 0.3701(5) 0.4369(3) 0.4733(5) 0.0128(10) Uani 1 1 d . . .
C2 C 0.5328(4) 0.5101(3) 0.5601(4) 0.0203(10) Uani 1 1 d . . .
H2A H 0.6056 0.5179 0.5122 0.024 Uiso 1 1 calc R . .
H2B H 0.5640 0.5243 0.6532 0.024 Uiso 1 1 calc R . .
C3 C 0.4073(5) 0.5515(3) 0.4955(5) 0.0155(11) Uani 1 1 d . . .
H3 H 0.4286 0.5830 0.4256 0.019 Uiso 1 1 calc R . .
C4 C 0.3456(4) 0.5942(2) 0.5920(4) 0.0194(9) Uani 1 1 d . . .
H4 H 0.2611 0.6153 0.5414 0.023 Uiso 1 1 calc R . .
C5 C 0.3110(6) 0.5502(3) 0.7018(5) 0.0347(13) Uani 1 1 d . . .
H5A H 0.3931 0.5319 0.7574 0.052 Uiso 1 1 calc R . .
H5B H 0.2540 0.5111 0.6636 0.052 Uiso 1 1 calc R . .
H5C H 0.2637 0.5791 0.7553 0.052 Uiso 1 1 calc R . .
C6 C 0.4391(5) 0.6541(2) 0.6479(4) 0.0198(9) Uani 1 1 d . . .
H6A H 0.3973 0.6829 0.7064 0.030 Uiso 1 1 calc R . .
H6B H 0.4568 0.6831 0.5754 0.030 Uiso 1 1 calc R . .
H6C H 0.5232 0.6349 0.6978 0.030 Uiso 1 1 calc R . .
C7 C 0.3095(4) 0.3640(2) 0.4425(4) 0.0135(8) Uani 1 1 d . . .
C8 C 0.3920(4) 0.3080(2) 0.5251(4) 0.0161(9) Uani 1 1 d . . .
H8A H 0.4012 0.3192 0.6188 0.024 Uiso 1 1 calc R . .
H8B H 0.4804 0.3059 0.5033 0.024 Uiso 1 1 calc R . .
H8C H 0.3477 0.2625 0.5065 0.024 Uiso 1 1 calc R . .
C9 C 0.2967(4) 0.3516(2) 0.2942(4) 0.0146(8) Uani 1 1 d . . .
C10 C 0.2997(5) 0.2862(2) 0.1172(4) 0.0228(10) Uani 1 1 d . . .
H10A H 0.2242 0.2538 0.0873 0.027 Uiso 1 1 calc R . .
H10B H 0.3761 0.2709 0.0794 0.027 Uiso 1 1 calc R . .
C11 C 0.2599(5) 0.3616(2) 0.0766(4) 0.0175(9) Uani 1 1 d . . .
H11 H 0.1699 0.3617 0.0165 0.021 Uiso 1 1 calc R . .
C12 C 0.3588(5) 0.4000(2) 0.0101(4) 0.0201(9) Uani 1 1 d . . .
H12 H 0.3262 0.4493 -0.0048 0.024 Uiso 1 1 calc R . .
C13 C 0.4971(5) 0.4037(3) 0.0938(5) 0.0286(11) Uani 1 1 d . . .
H13A H 0.4944 0.4274 0.1770 0.043 Uiso 1 1 calc R . .
H13B H 0.5550 0.4299 0.0467 0.043 Uiso 1 1 calc R . .
H13C H 0.5323 0.3562 0.1121 0.043 Uiso 1 1 calc R . .
C14 C 0.3579(5) 0.3686(2) -0.1252(4) 0.0227(10) Uani 1 1 d . . .
H14A H 0.4139 0.3970 -0.1707 0.034 Uiso 1 1 calc R . .
H14B H 0.2664 0.3678 -0.1771 0.034 Uiso 1 1 calc R . .
H14C H 0.3929 0.3207 -0.1146 0.034 Uiso 1 1 calc R . .
C15 C 0.1673(4) 0.3681(2) 0.4655(4) 0.0146(8) Uani 1 1 d . . .
C16 C 0.0097(4) 0.3461(3) 0.5792(4) 0.0239(10) Uani 1 1 d . . .
H16A H 0.0097 0.3746 0.6590 0.029 Uiso 1 1 calc R . .
H16B H -0.0428 0.3030 0.5834 0.029 Uiso 1 1 calc R . .
C17 C -0.0467(4) 0.3881(2) 0.4527(4) 0.0176(9) Uani 1 1 d . . .
H17 H -0.0870 0.4327 0.4765 0.021 Uiso 1 1 calc R . .
C18 C -0.1510(4) 0.3472(2) 0.3519(4) 0.0192(9) Uani 1 1 d . . .
H18 H -0.1755 0.3774 0.2716 0.023 Uiso 1 1 calc R . .
C19 C -0.0981(5) 0.2796(3) 0.3088(5) 0.0301(11) Uani 1 1 d . . .
H19A H -0.0735 0.2482 0.3849 0.045 Uiso 1 1 calc R . .
H19B H -0.0194 0.2891 0.2718 0.045 Uiso 1 1 calc R . .
H19C H -0.1669 0.2572 0.2416 0.045 Uiso 1 1 calc R . .
C20 C -0.2771(4) 0.3370(3) 0.4053(5) 0.0259(10) Uani 1 1 d . . .
H20A H -0.3468 0.3164 0.3366 0.039 Uiso 1 1 calc R . .
H20B H -0.3076 0.3824 0.4319 0.039 Uiso 1 1 calc R . .
H20C H -0.2583 0.3056 0.4818 0.039 Uiso 1 1 calc R . .
Si1 Si -0.12061(12) 0.48108(6) -0.09635(11) 0.0189(3) Uani 1 1 d D . .
C21 C -0.0582(4) 0.4515(2) 0.0744(3) 0.0149(8) Uani 1 1 d D . .
H21A H -0.0306 0.4023 0.0664 0.018 Uiso 1 1 calc R . .
H21B H -0.1379 0.4495 0.1141 0.018 Uiso 1 1 calc R . .
C22 C -0.2233(5) 0.4118(2) -0.2016(4) 0.0292(11) Uani 1 1 d D . .
H22A H -0.1741 0.3675 -0.1919 0.044 Uiso 1 1 calc R . .
H22B H -0.2409 0.4265 -0.2942 0.044 Uiso 1 1 calc R . .
H22C H -0.3079 0.4056 -0.1733 0.044 Uiso 1 1 calc R . .
C23 C 0.0177(3) 0.5042(4) -0.1832(3) 0.0271(8) Uani 1 1 d D . .
H23A H 0.0570 0.5492 -0.1499 0.041 Uiso 1 1 calc R . .
H23B H -0.0184 0.5079 -0.2783 0.041 Uiso 1 1 calc R . .
H23C H 0.0862 0.4677 -0.1667 0.041 Uiso 1 1 calc R . .
C24 C -0.2252(4) 0.5624(2) -0.1030(4) 0.0273(11) Uani 1 1 d D . .
H24A H -0.3098 0.5509 -0.0783 0.041 Uiso 1 1 calc R . .
H24B H -0.2428 0.5815 -0.1927 0.041 Uiso 1 1 calc R . .
H24C H -0.1774 0.5973 -0.0415 0.041 Uiso 1 1 calc R . .
Si2 Si 0.25452(13) 0.66931(7) 0.11956(13) 0.0179(3) Uani 1 1 d D . .
C25 C 0.2541(4) 0.57313(17) 0.1357(4) 0.0170(9) Uani 1 1 d D . .
H25A H 0.3467 0.5605 0.1783 0.020 Uiso 1 1 calc R . .
H25B H 0.2402 0.5550 0.0444 0.020 Uiso 1 1 calc R . .
C26 C 0.3685(5) 0.7034(3) 0.0120(4) 0.0324(12) Uani 1 1 d D . .
H26A H 0.4601 0.6882 0.0482 0.049 Uiso 1 1 calc R . .
H26B H 0.3649 0.7547 0.0098 0.049 Uiso 1 1 calc R . .
H26C H 0.3396 0.6850 -0.0776 0.049 Uiso 1 1 calc R . .
C27 C 0.0839(4) 0.7043(2) 0.0471(5) 0.0302(11) Uani 1 1 d D . .
H27A H 0.0525 0.6844 -0.0410 0.045 Uiso 1 1 calc R . .
H27B H 0.0879 0.7554 0.0407 0.045 Uiso 1 1 calc R . .
H27C H 0.0223 0.6913 0.1038 0.045 Uiso 1 1 calc R . .
C28 C 0.3104(6) 0.7133(3) 0.2841(4) 0.0301(15) Uani 1 1 d D . .
H28A H 0.2497 0.7007 0.3420 0.045 Uiso 1 1 calc R . .
H28B H 0.3098 0.7642 0.2719 0.045 Uiso 1 1 calc R . .
H28C H 0.4009 0.6979 0.3242 0.045 Uiso 1 1 calc R . .
Si3 Si -0.17082(13) 0.60806(7) 0.35081(13) 0.0225(3) Uani 1 1 d D . .
C29 C 0.0061(3) 0.5825(2) 0.3681(4) 0.0142(9) Uani 1 1 d D . .
H29A H 0.0329 0.5659 0.4603 0.017 Uiso 1 1 calc R . .
H29B H 0.0536 0.6274 0.3649 0.017 Uiso 1 1 calc R . .
C30 C -0.2141(4) 0.6332(2) 0.5144(3) 0.0201(9) Uani 1 1 d D . .
H30A H -0.1890 0.5950 0.5779 0.030 Uiso 1 1 calc R . .
H30B H -0.3101 0.6418 0.5014 0.030 Uiso 1 1 calc R . .
H30C H -0.1654 0.6757 0.5484 0.030 Uiso 1 1 calc R . .
C31 C -0.2968(4) 0.5394(2) 0.2812(5) 0.0266(11) Uani 1 1 d DU . .
H31A H -0.2811 0.5236 0.1957 0.040 Uiso 1 1 calc R . .
H31B H -0.3867 0.5591 0.2696 0.040 Uiso 1 1 calc R . .
H31C H -0.2882 0.4995 0.3420 0.040 Uiso 1 1 calc R . .
C32 C -0.2148(5) 0.6849(2) 0.2362(5) 0.0320(12) Uani 1 1 d D . .
H32A H -0.1520 0.7233 0.2652 0.048 Uiso 1 1 calc R . .
H32B H -0.3055 0.7006 0.2374 0.048 Uiso 1 1 calc R . .
H32C H -0.2097 0.6710 0.1464 0.048 Uiso 1 1 calc R . .
Er1 Er 0.114689(15) 0.501939(14) 0.242785(14) 0.01286(4) Uani 1 1 d . . .
N1 N 0.3150(3) 0.4943(3) 0.4326(3) 0.0146(8) Uani 1 1 d . . .
N2 N 0.2505(3) 0.39502(18) 0.2042(3) 0.0140(7) Uani 1 1 d . . .
N3 N 0.0719(4) 0.40415(18) 0.3980(3) 0.0122(7) Uani 1 1 d . . .
O1 O 0.4915(3) 0.43700(15) 0.5515(3) 0.0171(6) Uani 1 1 d . . .
O2 O 0.3366(4) 0.2884(2) 0.2619(3) 0.0164(8) Uani 1 1 d . . .
O3 O 0.1456(3) 0.32935(16) 0.5669(3) 0.0178(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.264(7) . ?
C1 O1 1.338(5) . ?
C1 C7 1.531(6) . ?
C2 O1 1.456(7) . ?
C2 C3 1.540(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.503(7) . ?
C3 C4 1.526(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.516(6) . ?
C4 C6 1.527(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.514(5) . ?
C7 C15 1.528(6) . ?
C7 C9 1.533(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.265(5) . ?
C9 O2 1.339(5) . ?
C10 O2 1.469(5) . ?
C10 C11 1.532(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.490(5) . ?
C11 C12 1.527(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.503(6) . ?
C12 C14 1.524(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N3 1.279(5) . ?
C15 O3 1.342(5) . ?
C16 O3 1.461(5) . ?
C16 C17 1.543(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N3 1.477(5) . ?
C17 C18 1.543(6) . ?
C17 H17 1.0000 . ?
C18 C19 1.505(7) . ?
C18 C20 1.522(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Si1 C21 1.841(3) . ?
Si1 C24 1.881(4) . ?
Si1 C23 1.884(3) . ?
Si1 C22 1.890(4) . ?
C21 Er1 2.415(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Si2 C25 1.845(3) . ?
Si2 C27 1.878(4) . ?
Si2 C28 1.880(4) . ?
Si2 C26 1.891(4) . ?
C25 Er1 2.405(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Si3 C29 1.851(3) . ?
Si3 C31 1.876(3) . ?
Si3 C32 1.884(4) . ?
Si3 C30 1.902(3) . ?
C29 Er1 2.428(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Er1 N1 2.536(3) . ?
Er1 N2 2.550(3) . ?
Er1 N3 2.562(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 O1 119.7(4) . . ?
N1 C1 C7 125.8(4) . . ?
O1 C1 C7 114.5(4) . . ?
O1 C2 C3 105.1(3) . . ?
O1 C2 H2A 110.7 . . ?
C3 C2 H2A 110.7 . . ?
O1 C2 H2B 110.7 . . ?
C3 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N1 C3 C4 111.3(4) . . ?
N1 C3 C2 102.1(4) . . ?
C4 C3 C2 114.4(4) . . ?
N1 C3 H3 109.6 . . ?
C4 C3 H3 109.6 . . ?
C2 C3 H3 109.6 . . ?
C5 C4 C3 112.9(4) . . ?
C5 C4 C6 110.9(4) . . ?
C3 C4 C6 109.6(4) . . ?
C5 C4 H4 107.7 . . ?
C3 C4 H4 107.7 . . ?
C6 C4 H4 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C15 112.8(3) . . ?
C8 C7 C1 111.7(3) . . ?
C15 C7 C1 106.2(3) . . ?
C8 C7 C9 112.2(3) . . ?
C15 C7 C9 106.2(3) . . ?
C1 C7 C9 107.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 O2 119.6(4) . . ?
N2 C9 C7 125.3(4) . . ?
O2 C9 C7 115.1(3) . . ?
O2 C10 C11 104.6(3) . . ?
O2 C10 H10A 110.8 . . ?
C11 C10 H10A 110.8 . . ?
O2 C10 H10B 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
N2 C11 C12 111.5(4) . . ?
N2 C11 C10 102.8(4) . . ?
C12 C11 C10 114.3(4) . . ?
N2 C11 H11 109.3 . . ?
C12 C11 H11 109.3 . . ?
C10 C11 H11 109.3 . . ?
C13 C12 C14 111.9(4) . . ?
C13 C12 C11 113.5(4) . . ?
C14 C12 C11 110.4(4) . . ?
C13 C12 H12 106.9 . . ?
C14 C12 H12 106.9 . . ?
C11 C12 H12 106.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 O3 119.6(4) . . ?
N3 C15 C7 126.1(4) . . ?
O3 C15 C7 114.4(4) . . ?
O3 C16 C17 103.6(3) . . ?
O3 C16 H16A 111.0 . . ?
C17 C16 H16A 111.0 . . ?
O3 C16 H16B 111.0 . . ?
C17 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
N3 C17 C18 110.8(3) . . ?
N3 C17 C16 104.0(3) . . ?
C18 C17 C16 113.4(4) . . ?
N3 C17 H17 109.5 . . ?
C18 C17 H17 109.5 . . ?
C16 C17 H17 109.5 . . ?
C19 C18 C20 112.6(4) . . ?
C19 C18 C17 113.2(4) . . ?
C20 C18 C17 109.9(4) . . ?
C19 C18 H18 106.9 . . ?
C20 C18 H18 106.9 . . ?
C17 C18 H18 106.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 Si1 C24 111.75(19) . . ?
C21 Si1 C23 112.70(18) . . ?
C24 Si1 C23 105.6(3) . . ?
C21 Si1 C22 112.4(2) . . ?
C24 Si1 C22 108.2(2) . . ?
C23 Si1 C22 105.8(2) . . ?
Si1 C21 Er1 128.9(2) . . ?
Si1 C21 H21A 105.1 . . ?
Er1 C21 H21A 105.1 . . ?
Si1 C21 H21B 105.1 . . ?
Er1 C21 H21B 105.1 . . ?
H21A C21 H21B 105.9 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 Si2 C27 111.8(2) . . ?
C25 Si2 C28 111.6(2) . . ?
C27 Si2 C28 106.7(3) . . ?
C25 Si2 C26 114.2(2) . . ?
C27 Si2 C26 106.3(2) . . ?
C28 Si2 C26 105.8(2) . . ?
Si2 C25 Er1 128.2(2) . . ?
Si2 C25 H25A 105.3 . . ?
Er1 C25 H25A 105.3 . . ?
Si2 C25 H25B 105.3 . . ?
Er1 C25 H25B 105.3 . . ?
H25A C25 H25B 106.0 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 Si3 C31 115.8(2) . . ?
C29 Si3 C32 111.6(2) . . ?
C31 Si3 C32 104.3(2) . . ?
C29 Si3 C30 112.72(19) . . ?
C31 Si3 C30 104.5(2) . . ?
C32 Si3 C30 107.2(2) . . ?
Si3 C29 Er1 131.7(2) . . ?
Si3 C29 H29A 104.3 . . ?
Er1 C29 H29A 104.3 . . ?
Si3 C29 H29B 104.3 . . ?
Er1 C29 H29B 104.3 . . ?
H29A C29 H29B 105.6 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 Er1 C21 108.03(13) . . ?
C25 Er1 C29 105.75(13) . . ?
C21 Er1 C29 106.85(13) . . ?
C25 Er1 N1 85.83(13) . . ?
C21 Er1 N1 153.17(15) . . ?
C29 Er1 N1 90.53(13) . . ?
C25 Er1 N2 89.08(12) . . ?
C21 Er1 N2 84.83(12) . . ?
C29 Er1 N2 156.58(12) . . ?
N1 Er1 N2 72.23(13) . . ?
C25 Er1 N3 153.89(13) . . ?
C21 Er1 N3 88.11(11) . . ?
C29 Er1 N3 88.19(13) . . ?
N1 Er1 N3 71.81(13) . . ?
N2 Er1 N3 71.65(11) . . ?
C1 N1 C3 106.8(4) . . ?
C1 N1 Er1 122.8(3) . . ?
C3 N1 Er1 129.1(3) . . ?
C9 N2 C11 106.9(3) . . ?
C9 N2 Er1 122.9(3) . . ?
C11 N2 Er1 128.4(3) . . ?
C15 N3 C17 106.0(3) . . ?
C15 N3 Er1 121.6(3) . . ?
C17 N3 Er1 130.9(3) . . ?
C1 O1 C2 105.1(3) . . ?
C9 O2 C10 104.7(3) . . ?
C15 O3 C16 105.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 N1 -11.0(4) . . . . ?
O1 C2 C3 C4 109.3(4) . . . . ?
N1 C3 C4 C5 58.8(5) . . . . ?
C2 C3 C4 C5 -56.2(6) . . . . ?
N1 C3 C4 C6 -176.9(4) . . . . ?
C2 C3 C4 C6 68.1(5) . . . . ?
N1 C1 C7 C8 -170.4(4) . . . . ?
O1 C1 C7 C8 8.9(5) . . . . ?
N1 C1 C7 C15 -47.0(6) . . . . ?
O1 C1 C7 C15 132.3(4) . . . . ?
N1 C1 C7 C9 66.2(5) . . . . ?
O1 C1 C7 C9 -114.4(4) . . . . ?
C8 C7 C9 N2 -169.1(4) . . . . ?
C15 C7 C9 N2 67.2(5) . . . . ?
C1 C7 C9 N2 -46.1(5) . . . . ?
C8 C7 C9 O2 12.2(5) . . . . ?
C15 C7 C9 O2 -111.5(4) . . . . ?
C1 C7 C9 O2 135.3(4) . . . . ?
O2 C10 C11 N2 -11.8(4) . . . . ?
O2 C10 C11 C12 109.1(4) . . . . ?
N2 C11 C12 C13 58.1(5) . . . . ?
C10 C11 C12 C13 -57.9(5) . . . . ?
N2 C11 C12 C14 -175.3(4) . . . . ?
C10 C11 C12 C14 68.7(5) . . . . ?
C8 C7 C15 N3 -170.7(4) . . . . ?
C1 C7 C15 N3 66.6(5) . . . . ?
C9 C7 C15 N3 -47.4(5) . . . . ?
C8 C7 C15 O3 9.2(5) . . . . ?
C1 C7 C15 O3 -113.5(4) . . . . ?
C9 C7 C15 O3 132.5(4) . . . . ?
O3 C16 C17 N3 -12.4(4) . . . . ?
O3 C16 C17 C18 108.1(4) . . . . ?
N3 C17 C18 C19 58.3(5) . . . . ?
C16 C17 C18 C19 -58.2(5) . . . . ?
N3 C17 C18 C20 -174.9(4) . . . . ?
C16 C17 C18 C20 68.6(5) . . . . ?
C24 Si1 C21 Er1 -73.2(3) . . . . ?
C23 Si1 C21 Er1 45.5(4) . . . . ?
C22 Si1 C21 Er1 164.9(2) . . . . ?
C27 Si2 C25 Er1 -53.2(3) . . . . ?
C28 Si2 C25 Er1 66.2(3) . . . . ?
C26 Si2 C25 Er1 -173.9(2) . . . . ?
C31 Si3 C29 Er1 30.1(4) . . . . ?
C32 Si3 C29 Er1 -89.0(3) . . . . ?
C30 Si3 C29 Er1 150.2(3) . . . . ?
Si2 C25 Er1 C21 102.0(3) . . . . ?
Si2 C25 Er1 C29 -12.1(3) . . . . ?
Si2 C25 Er1 N1 -101.5(3) . . . . ?
Si2 C25 Er1 N2 -173.7(3) . . . . ?
Si2 C25 Er1 N3 -132.2(2) . . . . ?
Si1 C21 Er1 C25 -21.0(3) . . . . ?
Si1 C21 Er1 C29 92.4(3) . . . . ?
Si1 C21 Er1 N1 -139.3(2) . . . . ?
Si1 C21 Er1 N2 -108.3(3) . . . . ?
Si1 C21 Er1 N3 179.9(3) . . . . ?
Si3 C29 Er1 C25 113.8(3) . . . . ?
Si3 C29 Er1 C21 -1.1(3) . . . . ?
Si3 C29 Er1 N1 -160.4(3) . . . . ?
Si3 C29 Er1 N2 -118.6(3) . . . . ?
Si3 C29 Er1 N3 -88.6(3) . . . . ?
O1 C1 N1 C3 -3.2(5) . . . . ?
C7 C1 N1 C3 176.1(5) . . . . ?
O1 C1 N1 Er1 164.6(3) . . . . ?
C7 C1 N1 Er1 -16.1(6) . . . . ?
C4 C3 N1 C1 -113.6(4) . . . . ?
C2 C3 N1 C1 8.8(4) . . . . ?
C4 C3 N1 Er1 79.6(4) . . . . ?
C2 C3 N1 Er1 -158.0(3) . . . . ?
C25 Er1 N1 C1 -119.8(3) . . . . ?
C21 Er1 N1 C1 3.1(5) . . . . ?
C29 Er1 N1 C1 134.5(3) . . . . ?
N2 Er1 N1 C1 -29.4(3) . . . . ?
N3 Er1 N1 C1 46.5(3) . . . . ?
C25 Er1 N1 C3 45.1(3) . . . . ?
C21 Er1 N1 C3 168.0(3) . . . . ?
C29 Er1 N1 C3 -60.6(3) . . . . ?
N2 Er1 N1 C3 135.5(4) . . . . ?
N3 Er1 N1 C3 -148.6(4) . . . . ?
O2 C9 N2 C11 -2.6(5) . . . . ?
C7 C9 N2 C11 178.8(4) . . . . ?
O2 C9 N2 Er1 163.0(3) . . . . ?
C7 C9 N2 Er1 -15.7(5) . . . . ?
C12 C11 N2 C9 -113.8(4) . . . . ?
C10 C11 N2 C9 9.1(4) . . . . ?
C12 C11 N2 Er1 81.7(4) . . . . ?
C10 C11 N2 Er1 -155.4(3) . . . . ?
C25 Er1 N2 C9 131.1(3) . . . . ?
C21 Er1 N2 C9 -120.7(3) . . . . ?
C29 Er1 N2 C9 0.9(5) . . . . ?
N1 Er1 N2 C9 45.2(3) . . . . ?
N3 Er1 N2 C9 -30.9(3) . . . . ?
C25 Er1 N2 C11 -66.5(3) . . . . ?
C21 Er1 N2 C11 41.7(3) . . . . ?
C29 Er1 N2 C11 163.2(3) . . . . ?
N1 Er1 N2 C11 -152.5(4) . . . . ?
N3 Er1 N2 C11 131.4(3) . . . . ?
O3 C15 N3 C17 -3.0(5) . . . . ?
C7 C15 N3 C17 176.9(4) . . . . ?
O3 C15 N3 Er1 164.5(3) . . . . ?
C7 C15 N3 Er1 -15.6(5) . . . . ?
C18 C17 N3 C15 -112.5(4) . . . . ?
C16 C17 N3 C15 9.6(4) . . . . ?
C18 C17 N3 Er1 81.6(4) . . . . ?
C16 C17 N3 Er1 -156.3(3) . . . . ?
C25 Er1 N3 C15 1.8(5) . . . . ?
C21 Er1 N3 C15 131.3(3) . . . . ?
C29 Er1 N3 C15 -121.8(3) . . . . ?
N1 Er1 N3 C15 -30.7(3) . . . . ?
N2 Er1 N3 C15 46.1(3) . . . . ?
C25 Er1 N3 C17 165.8(3) . . . . ?
C21 Er1 N3 C17 -64.7(3) . . . . ?
C29 Er1 N3 C17 42.2(4) . . . . ?
N1 Er1 N3 C17 133.4(4) . . . . ?
N2 Er1 N3 C17 -149.9(4) . . . . ?
N1 C1 O1 C2 -4.4(5) . . . . ?
C7 C1 O1 C2 176.2(4) . . . . ?
C3 C2 O1 C1 9.6(5) . . . . ?
N2 C9 O2 C10 -5.5(5) . . . . ?
C7 C9 O2 C10 173.3(3) . . . . ?
C11 C10 O2 C9 10.6(5) . . . . ?
N3 C15 O3 C16 -5.5(5) . . . . ?
C7 C15 O3 C16 174.6(3) . . . . ?
C17 C16 O3 C15 10.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.104

_chemical_absolute_configuration ad


#==end
 
data_complex_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H66 Ho N3 O3 Si3'
_chemical_formula_weight         790.08

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4

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

_cell_length_a                   10.2711(2)
_cell_length_b                   19.1776(3)
_cell_length_c                   10.4005(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9470(10)
_cell_angle_gamma                90.00
_cell_volume                     2004.26(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    2.095

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3569  
_exptl_absorpt_correction_T_max  0.4596
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            269587
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         46.49
_reflns_number_total             35569
_reflns_number_gt                32151
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF (Beurskens, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0304P)²+0.1921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(3)
_refine_ls_number_reflns         35569
_refine_ls_number_parameters     411
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.112922(4) 0.502293(3) 0.241784(4) 0.01107(1) Uani 1 1 d . . .
Si1 Si -0.12154(4) 0.48067(2) -0.09778(4) 0.01576(5) Uani 1 1 d . . .
Si2 Si 0.25511(4) 0.669356(19) 0.11943(4) 0.01618(5) Uani 1 1 d . . .
Si3 Si -0.17217(4) 0.608352(19) 0.35072(4) 0.01595(5) Uani 1 1 d . . .
O1 O 0.49150(9) 0.43701(5) 0.55140(10) 0.01660(13) Uani 1 1 d . . .
O2 O 0.33650(13) 0.28826(6) 0.26256(12) 0.01872(18) Uani 1 1 d . . .
O3 O 0.14481(9) 0.32919(6) 0.56662(9) 0.01759(14) Uani 1 1 d . . .
N1 N 0.31473(9) 0.49425(5) 0.43326(9) 0.01347(15) Uani 1 1 d . . .
C1 C 0.37001(10) 0.43639(5) 0.47367(10) 0.01170(13) Uani 1 1 d . . .
N2 N 0.25038(10) 0.39449(5) 0.20393(9) 0.01407(13) Uani 1 1 d . . .
N3 N 0.07211(9) 0.40357(5) 0.39914(10) 0.01422(13) Uani 1 1 d . . .
C2 C 0.53270(11) 0.50995(6) 0.56011(14) 0.0194(2) Uani 1 1 d . . .
H2A H 0.6056 0.5179 0.5126 0.023 Uiso 1 1 calc R . .
H2B H 0.5632 0.5243 0.6529 0.023 Uiso 1 1 calc R . .
C3 C 0.40653(12) 0.55052(6) 0.49493(11) 0.01312(14) Uani 1 1 d . . .
H3 H 0.4277 0.5816 0.4248 0.016 Uiso 1 1 calc R . .
C4 C 0.34527(12) 0.59397(6) 0.59099(13) 0.01650(16) Uani 1 1 d . . .
H4 H 0.2610 0.6149 0.5402 0.020 Uiso 1 1 calc R . .
C6 C 0.43845(14) 0.65400(6) 0.64604(13) 0.01849(18) Uani 1 1 d . . .
H6A H 0.3962(10) 0.6831(7) 0.6993(17) 0.028 Uiso 1 1 calc R . .
H6B H 0.4586(15) 0.6806(7) 0.5754(13) 0.028 Uiso 1 1 calc R . .
H6C H 0.5185(16) 0.6357(3) 0.6977(17) 0.028 Uiso 1 1 calc R . .
C5 C 0.3097(2) 0.55024(10) 0.7011(2) 0.0339(4) Uani 1 1 d . . .
H5A H 0.250(2) 0.5129(11) 0.6637(8) 0.051 Uiso 1 1 calc R . .
H5B H 0.266(2) 0.5794(7) 0.7554(18) 0.051 Uiso 1 1 calc R . .
H5C H 0.3899(17) 0.5307(11) 0.7543(18) 0.051 Uiso 1 1 calc R . .
C19 C 0.30858(10) 0.36450(5) 0.44161(10) 0.01181(12) Uani 1 1 d . . .
C7 C 0.29688(10) 0.35119(5) 0.29468(11) 0.01266(13) Uani 1 1 d . . .
C8 C 0.30004(17) 0.28527(7) 0.11845(14) 0.0219(2) Uani 1 1 d . . .
H8A H 0.2248 0.2528 0.0891 0.026 Uiso 1 1 calc R . .
H8B H 0.3765 0.2700 0.0810 0.026 Uiso 1 1 calc R . .
C9 C 0.25975(12) 0.36092(6) 0.07711(11) 0.01531(15) Uani 1 1 d . . .
H9 H 0.1697 0.3607 0.0178 0.018 Uiso 1 1 calc R . .
C10 C 0.35743(13) 0.40025(6) 0.00955(12) 0.01699(16) Uani 1 1 d . . .
H10 H 0.3245 0.4492 -0.0056 0.020 Uiso 1 1 calc R . .
C11 C 0.49777(16) 0.40346(11) 0.09421(16) 0.0275(3) Uani 1 1 d . . .
H11A H 0.4949(3) 0.4251(11) 0.1767(19) 0.041 Uiso 1 1 calc R . .
H11B H 0.5539(13) 0.4302(11) 0.0497(13) 0.041 Uiso 1 1 calc R . .
H11C H 0.5326(11) 0.3571(10) 0.1094(18) 0.041 Uiso 1 1 calc R . .
C12 C 0.35824(16) 0.36801(8) -0.12458(13) 0.0217(2) Uani 1 1 d . . .
H12A H 0.389(2) 0.3239(10) -0.1137(3) 0.033 Uiso 1 1 calc R . .
H12B H 0.4112(19) 0.3935(8) -0.1660(12) 0.033 Uiso 1 1 calc R . .
H12C H 0.2745(17) 0.3676(9) -0.1735(12) 0.033 Uiso 1 1 calc R . .
C13 C 0.16725(10) 0.36762(5) 0.46586(10) 0.01235(13) Uani 1 1 d . . .
C14 C 0.00863(13) 0.34591(9) 0.57827(12) 0.0209(2) Uani 1 1 d . . .
H14A H 0.0083 0.3743 0.6577 0.025 Uiso 1 1 calc R . .
H14B H -0.0437 0.3029 0.5825 0.025 Uiso 1 1 calc R . .
C15 C -0.04784(11) 0.38761(6) 0.45260(12) 0.01515(15) Uani 1 1 d . . .
H15 H -0.0876 0.4321 0.4767 0.018 Uiso 1 1 calc R . .
C16 C -0.15204(12) 0.34778(7) 0.35137(12) 0.01710(16) Uani 1 1 d . . .
H16 H -0.1769 0.3780 0.2716 0.021 Uiso 1 1 calc R . .
C17 C -0.27781(13) 0.33636(8) 0.40631(15) 0.0221(2) Uani 1 1 d . . .
H17A H -0.3484(14) 0.3129(10) 0.3372(14) 0.033 Uiso 1 1 calc R . .
H17B H -0.3124(12) 0.3830(9) 0.4308(17) 0.033 Uiso 1 1 calc R . .
H17C H -0.2559(6) 0.3056(10) 0.4872(18) 0.033 Uiso 1 1 calc R . .
C18 C -0.09828(18) 0.27941(10) 0.3086(2) 0.0286(3) Uani 1 1 d . . .
H18A H -0.081(2) 0.2490(8) 0.3793(17) 0.043 Uiso 1 1 calc R . .
H18B H -0.021(2) 0.2879(3) 0.279(2) 0.043 Uiso 1 1 calc R . .
H18C H -0.1609(17) 0.2597(8) 0.242(2) 0.043 Uiso 1 1 calc R . .
C20 C 0.39192(12) 0.30798(6) 0.52558(12) 0.01585(16) Uani 1 1 d . . .
H20A H 0.3520(12) 0.2642(8) 0.5047(13) 0.024 Uiso 1 1 calc R . .
H20B H 0.3965(15) 0.3175(5) 0.6150(16) 0.024 Uiso 1 1 calc R . .
H20C H 0.4782(16) 0.3076(6) 0.5084(13) 0.024 Uiso 1 1 calc R . .
C21 C -0.05992(12) 0.45183(7) 0.07206(12) 0.01673(16) Uani 1 1 d . . .
H21A H -0.0324 0.4028 0.0646 0.020 Uiso 1 1 calc R . .
H21B H -0.1398 0.4500 0.1113 0.020 Uiso 1 1 calc R . .
C23 C -0.22356(16) 0.41187(9) -0.20310(16) 0.0251(2) Uani 1 1 d . . .
H23A H -0.1805(13) 0.3736(9) -0.1956(16) 0.038 Uiso 1 1 calc R . .
H23B H -0.2395(18) 0.4249(6) -0.2831(17) 0.038 Uiso 1 1 calc R . .
H23C H -0.2967(18) 0.4060(8) -0.1781(15) 0.038 Uiso 1 1 calc R . .
C22 C 0.01749(12) 0.50272(17) -0.18389(12) 0.02480(19) Uani 1 1 d . . .
H22A H 0.0591(18) 0.5466(10) -0.1491(18) 0.037 Uiso 1 1 calc R . .
H22B H -0.0183(7) 0.5076(13) -0.2782(17) 0.037 Uiso 1 1 calc R . .
H22C H 0.0839(17) 0.4654(9) -0.169(2) 0.037 Uiso 1 1 calc R . .
C24 C -0.22572(17) 0.56198(8) -0.10229(15) 0.0246(2) Uani 1 1 d . . .
H24A H -0.3018(19) 0.5516(3) -0.076(2) 0.037 Uiso 1 1 calc R . .
H24B H -0.2449(18) 0.5789(7) -0.1848(18) 0.037 Uiso 1 1 calc R . .
H24C H -0.1802(13) 0.5942(8) -0.048(2) 0.037 Uiso 1 1 calc R . .
C25 C 0.25391(13) 0.57406(6) 0.13478(13) 0.01693(16) Uani 1 1 d . . .
H25A H 0.3462 0.5613 0.1771 0.020 Uiso 1 1 calc R . .
H25B H 0.2401 0.5562 0.0436 0.020 Uiso 1 1 calc R . .
C26 C 0.3140(3) 0.71273(10) 0.28342(18) 0.0293(4) Uani 1 1 d . . .
H26A H 0.2587(18) 0.6992(10) 0.3413(13) 0.044 Uiso 1 1 calc R . .
H26B H 0.310(2) 0.7617(10) 0.2726(4) 0.044 Uiso 1 1 calc R . .
H26C H 0.4027(19) 0.6991(10) 0.3188(13) 0.044 Uiso 1 1 calc R . .
C27 C 0.36868(19) 0.70384(10) 0.01263(18) 0.0298(3) Uani 1 1 d . . .
H27A H 0.4566(19) 0.6895(10) 0.0472(15) 0.045 Uiso 1 1 calc R . .
H27B H 0.3647(17) 0.7529(11) 0.0107(18) 0.045 Uiso 1 1 calc R . .
H27C H 0.3413(15) 0.6863(10) -0.0733(19) 0.045 Uiso 1 1 calc R . .
C28 C 0.08385(18) 0.70357(9) 0.0461(2) 0.0282(3) Uani 1 1 d . . .
H28A H 0.0510(11) 0.6816(9) -0.0415(19) 0.042 Uiso 1 1 calc R . .
H28B H 0.0879(4) 0.7552(10) 0.0356(19) 0.042 Uiso 1 1 calc R . .
H28C H 0.0220(13) 0.6921(10) 0.1055(16) 0.042 Uiso 1 1 calc R . .
C29 C 0.00275(12) 0.58138(7) 0.36749(13) 0.01841(18) Uani 1 1 d . . .
H29A H 0.0279 0.5637 0.4587 0.022 Uiso 1 1 calc R . .
H29B H 0.0516 0.6258 0.3672 0.022 Uiso 1 1 calc R . .
C30 C -0.21220(15) 0.63302(8) 0.51507(15) 0.0218(2) Uani 1 1 d . . .
H30A H -0.1910(18) 0.5980(8) 0.5710(13) 0.033 Uiso 1 1 calc R . .
H30B H -0.2983(18) 0.6420(10) 0.5045(4) 0.033 Uiso 1 1 calc R . .
H30C H -0.1660(17) 0.6705(10) 0.5463(11) 0.033 Uiso 1 1 calc R . .
C31 C -0.29647(14) 0.53849(9) 0.28038(18) 0.0254(3) Uani 1 1 d . . .
H31A H -0.2822(13) 0.5247(8) 0.1983(19) 0.038 Uiso 1 1 calc R . .
H31B H -0.3827(18) 0.5561(5) 0.2712(18) 0.038 Uiso 1 1 calc R . .
H31C H -0.2859(13) 0.5002(9) 0.3369(14) 0.038 Uiso 1 1 calc R . .
C32 C -0.21601(17) 0.68471(8) 0.23632(16) 0.0244(2) Uani 1 1 d . . .
H32A H -0.1564(18) 0.7222(8) 0.2653(13) 0.037 Uiso 1 1 calc R . .
H32B H -0.3047(19) 0.6992(8) 0.2360(16) 0.037 Uiso 1 1 calc R . .
H32C H -0.209(2) 0.6714(4) 0.1499(18) 0.037 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
Ho1 C25 2.4284(12) . ?
Ho1 C29 2.4295(12) . ?
Ho1 C21 2.4304(12) . ?
Ho1 N1 2.5646(9) . ?
Ho1 N2 2.5792(9) . ?
Ho1 N3 2.5929(10) . ?
Si1 C21 1.8341(12) . ?
Si1 C22 1.8840(13) . ?
Si1 C24 1.8863(15) . ?
Si1 C23 1.8877(15) . ?
Si2 C25 1.8348(12) . ?
Si2 C26 1.8815(18) . ?
Si2 C28 1.8842(17) . ?
Si2 C27 1.8890(17) . ?
Si3 C29 1.8428(12) . ?
Si3 C32 1.8817(16) . ?
Si3 C31 1.8904(15) . ?
Si3 C30 1.8988(15) . ?
O1 C1 1.3391(14) . ?
O1 C2 1.4589(15) . ?
O2 C7 1.3380(15) . ?
O2 C8 1.4688(19) . ?
O3 C13 1.3395(14) . ?
O3 C14 1.4642(16) . ?
N1 C1 1.2774(13) . ?
N1 C3 1.4881(13) . ?
C1 C19 1.5241(15) . ?
N2 C7 1.2735(14) . ?
N2 C9 1.4886(15) . ?
N3 C13 1.2771(14) . ?
N3 C15 1.4846(14) . ?
C2 C3 1.5428(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5326(16) . ?
C3 H3 1.0000 . ?
C4 C5 1.524(2) . ?
C4 C6 1.5304(16) . ?
C4 H4 1.0000 . ?
C6 H6A 0.9515 . ?
C6 H6B 0.9515 . ?
C6 H6C 0.9515 . ?
C5 H5A 0.9678 . ?
C5 H5B 0.9678 . ?
C5 H5C 0.9678 . ?
C19 C13 1.5252(15) . ?
C19 C7 1.5293(15) . ?
C19 C20 1.5366(14) . ?
C8 C9 1.5450(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5366(18) . ?
C9 H9 1.0000 . ?
C10 C11 1.527(2) . ?
C10 C12 1.5275(17) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9589 . ?
C11 H11B 0.9589 . ?
C11 H11C 0.9589 . ?
C12 H12A 0.9038 . ?
C12 H12B 0.9038 . ?
C12 H12C 0.9038 . ?
C14 C15 1.5396(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5397(17) . ?
C15 H15 1.0000 . ?
C16 C18 1.524(2) . ?
C16 C17 1.5327(18) . ?
C16 H16 1.0000 . ?
C17 H17A 1.0143 . ?
C17 H17B 1.0143 . ?
C17 H17C 1.0143 . ?
C18 H18A 0.9260 . ?
C18 H18B 0.9260 . ?
C18 H18C 0.9260 . ?
C20 H20A 0.9395 . ?
C20 H20B 0.9395 . ?
C20 H20C 0.9395 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.8519 . ?
C23 H23B 0.8519 . ?
C23 H23C 0.8519 . ?
C22 H22A 0.9784 . ?
C22 H22B 0.9784 . ?
C22 H22C 0.9784 . ?
C24 H24A 0.9000 . ?
C24 H24B 0.9000 . ?
C24 H24C 0.9000 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9456 . ?
C26 H26B 0.9456 . ?
C26 H26C 0.9456 . ?
C27 H27A 0.9417 . ?
C27 H27B 0.9417 . ?
C27 H27C 0.9417 . ?
C28 H28A 0.9981 . ?
C28 H28B 0.9981 . ?
C28 H28C 0.9981 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.8855 . ?
C30 H30B 0.8855 . ?
C30 H30C 0.8855 . ?
C31 H31A 0.9336 . ?
C31 H31B 0.9336 . ?
C31 H31C 0.9336 . ?
C32 H32A 0.9512 . ?
C32 H32B 0.9512 . ?
C32 H32C 0.9512 . ?

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
C25 Ho1 C29 106.33(5) . . ?
C25 Ho1 C21 107.94(4) . . ?
C29 Ho1 C21 106.73(4) . . ?
C25 Ho1 N1 85.82(4) . . ?
C29 Ho1 N1 90.64(4) . . ?
C21 Ho1 N1 153.06(4) . . ?
C25 Ho1 N2 89.26(4) . . ?
C29 Ho1 N2 155.95(4) . . ?
C21 Ho1 N2 84.87(4) . . ?
N1 Ho1 N2 71.96(3) . . ?
C25 Ho1 N3 153.23(4) . . ?
C29 Ho1 N3 87.82(4) . . ?
C21 Ho1 N3 88.77(4) . . ?
N1 Ho1 N3 71.11(3) . . ?
N2 Ho1 N3 71.11(3) . . ?
C21 Si1 C22 112.40(6) . . ?
C21 Si1 C24 110.74(7) . . ?
C22 Si1 C24 106.53(11) . . ?
C21 Si1 C23 112.80(7) . . ?
C22 Si1 C23 105.39(9) . . ?
C24 Si1 C23 108.63(7) . . ?
C25 Si2 C26 111.60(7) . . ?
C25 Si2 C28 111.07(7) . . ?
C26 Si2 C28 108.12(10) . . ?
C25 Si2 C27 114.58(8) . . ?
C26 Si2 C27 104.86(10) . . ?
C28 Si2 C27 106.18(9) . . ?
C29 Si3 C32 112.29(7) . . ?
C29 Si3 C31 113.88(7) . . ?
C32 Si3 C31 104.64(8) . . ?
C29 Si3 C30 111.92(7) . . ?
C32 Si3 C30 107.89(7) . . ?
C31 Si3 C30 105.68(7) . . ?
C1 O1 C2 105.55(9) . . ?
C7 O2 C8 105.27(11) . . ?
C13 O3 C14 105.44(9) . . ?
C1 N1 C3 106.81(10) . . ?
C1 N1 Ho1 122.72(7) . . ?
C3 N1 Ho1 129.00(7) . . ?
N1 C1 O1 119.09(10) . . ?
N1 C1 C19 125.32(9) . . ?
O1 C1 C19 115.59(8) . . ?
C7 N2 C9 106.95(9) . . ?
C7 N2 Ho1 122.87(7) . . ?
C9 N2 Ho1 128.30(7) . . ?
C13 N3 C15 106.63(9) . . ?
C13 N3 Ho1 122.12(7) . . ?
C15 N3 Ho1 129.94(7) . . ?
O1 C2 C3 104.46(8) . . ?
O1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
O1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 C4 111.48(9) . . ?
N1 C3 C2 102.91(9) . . ?
C4 C3 C2 114.12(10) . . ?
N1 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C5 C4 C6 111.19(12) . . ?
C5 C4 C3 112.68(12) . . ?
C6 C4 C3 110.10(10) . . ?
C5 C4 H4 107.5 . . ?
C6 C4 H4 107.5 . . ?
C3 C4 H4 107.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C19 C13 107.07(8) . . ?
C1 C19 C7 108.24(8) . . ?
C13 C19 C7 106.93(8) . . ?
C1 C19 C20 110.92(9) . . ?
C13 C19 C20 111.77(9) . . ?
C7 C19 C20 111.68(9) . . ?
N2 C7 O2 119.34(11) . . ?
N2 C7 C19 124.86(9) . . ?
O2 C7 C19 115.78(10) . . ?
O2 C8 C9 104.15(10) . . ?
O2 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
O2 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
N2 C9 C10 111.16(9) . . ?
N2 C9 C8 102.84(10) . . ?
C10 C9 C8 115.18(11) . . ?
N2 C9 H9 109.1 . . ?
C10 C9 H9 109.1 . . ?
C8 C9 H9 109.1 . . ?
C11 C10 C12 111.10(12) . . ?
C11 C10 C9 112.57(11) . . ?
C12 C10 C9 110.27(11) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C9 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 O3 119.07(10) . . ?
N3 C13 C19 125.36(9) . . ?
O3 C13 C19 115.57(9) . . ?
O3 C14 C15 104.00(9) . . ?
O3 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
O3 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
N3 C15 C14 103.24(9) . . ?
N3 C15 C16 111.06(10) . . ?
C14 C15 C16 114.16(10) . . ?
N3 C15 H15 109.4 . . ?
C14 C15 H15 109.4 . . ?
C16 C15 H15 109.4 . . ?
C18 C16 C17 111.71(12) . . ?
C18 C16 C15 112.56(11) . . ?
C17 C16 C15 109.65(11) . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C15 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 Ho1 129.35(6) . . ?
Si1 C21 H21A 104.9 . . ?
Ho1 C21 H21A 104.9 . . ?
Si1 C21 H21B 104.9 . . ?
Ho1 C21 H21B 104.9 . . ?
H21A C21 H21B 105.8 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 Ho1 128.30(7) . . ?
Si2 C25 H25A 105.2 . . ?
Ho1 C25 H25A 105.2 . . ?
Si2 C25 H25B 105.2 . . ?
Ho1 C25 H25B 105.2 . . ?
H25A C25 H25B 105.9 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 Ho1 132.68(7) . . ?
Si3 C29 H29A 104.1 . . ?
Ho1 C29 H29A 104.1 . . ?
Si3 C29 H29B 104.1 . . ?
Ho1 C29 H29B 104.1 . . ?
H29A C29 H29B 105.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 Ho1 N1 C1 -119.71(9) . . . . ?
C29 Ho1 N1 C1 133.96(9) . . . . ?
C21 Ho1 N1 C1 2.84(14) . . . . ?
N2 Ho1 N1 C1 -29.12(9) . . . . ?
N3 Ho1 N1 C1 46.49(9) . . . . ?
C25 Ho1 N1 C3 44.55(9) . . . . ?
C29 Ho1 N1 C3 -61.78(9) . . . . ?
C21 Ho1 N1 C3 167.10(9) . . . . ?
N2 Ho1 N1 C3 135.14(9) . . . . ?
N3 Ho1 N1 C3 -149.25(10) . . . . ?
C3 N1 C1 O1 -2.96(14) . . . . ?
Ho1 N1 C1 O1 164.32(8) . . . . ?
C3 N1 C1 C19 176.58(10) . . . . ?
Ho1 N1 C1 C19 -16.14(15) . . . . ?
C2 O1 C1 N1 -4.39(15) . . . . ?
C2 O1 C1 C19 176.03(10) . . . . ?
C25 Ho1 N2 C7 130.77(9) . . . . ?
C29 Ho1 N2 C7 -0.61(15) . . . . ?
C21 Ho1 N2 C7 -121.14(10) . . . . ?
N1 Ho1 N2 C7 44.92(9) . . . . ?
N3 Ho1 N2 C7 -30.69(9) . . . . ?
C25 Ho1 N2 C9 -66.97(10) . . . . ?
C29 Ho1 N2 C9 161.65(10) . . . . ?
C21 Ho1 N2 C9 41.12(9) . . . . ?
N1 Ho1 N2 C9 -152.82(10) . . . . ?
N3 Ho1 N2 C9 131.57(10) . . . . ?
C25 Ho1 N3 C13 0.87(14) . . . . ?
C29 Ho1 N3 C13 -122.44(9) . . . . ?
C21 Ho1 N3 C13 130.76(9) . . . . ?
N1 Ho1 N3 C13 -31.02(9) . . . . ?
N2 Ho1 N3 C13 45.76(9) . . . . ?
C25 Ho1 N3 C15 165.97(9) . . . . ?
C29 Ho1 N3 C15 42.65(10) . . . . ?
C21 Ho1 N3 C15 -64.14(10) . . . . ?
N1 Ho1 N3 C15 134.08(10) . . . . ?
N2 Ho1 N3 C15 -149.14(10) . . . . ?
C1 O1 C2 C3 9.26(13) . . . . ?
C1 N1 C3 C4 -114.30(11) . . . . ?
Ho1 N1 C3 C4 79.49(11) . . . . ?
C1 N1 C3 C2 8.43(12) . . . . ?
Ho1 N1 C3 C2 -157.77(8) . . . . ?
O1 C2 C3 N1 -10.63(12) . . . . ?
O1 C2 C3 C4 110.32(11) . . . . ?
N1 C3 C4 C5 58.75(15) . . . . ?
C2 C3 C4 C5 -57.31(15) . . . . ?
N1 C3 C4 C6 -176.50(10) . . . . ?
C2 C3 C4 C6 67.44(13) . . . . ?
N1 C1 C19 C13 -47.91(14) . . . . ?
O1 C1 C19 C13 131.64(10) . . . . ?
N1 C1 C19 C7 67.04(13) . . . . ?
O1 C1 C19 C7 -113.40(10) . . . . ?
N1 C1 C19 C20 -170.11(11) . . . . ?
O1 C1 C19 C20 9.45(14) . . . . ?
C9 N2 C7 O2 -2.68(15) . . . . ?
Ho1 N2 C7 O2 162.85(9) . . . . ?
C9 N2 C7 C19 178.99(10) . . . . ?
Ho1 N2 C7 C19 -15.48(15) . . . . ?
C8 O2 C7 N2 -5.44(16) . . . . ?
C8 O2 C7 C19 173.04(10) . . . . ?
C1 C19 C7 N2 -46.97(14) . . . . ?
C13 C19 C7 N2 68.07(13) . . . . ?
C20 C19 C7 N2 -169.36(11) . . . . ?
C1 C19 C7 O2 134.64(10) . . . . ?
C13 C19 C7 O2 -110.31(11) . . . . ?
C20 C19 C7 O2 12.25(14) . . . . ?
C7 O2 C8 C9 10.52(15) . . . . ?
C7 N2 C9 C10 -114.76(11) . . . . ?
Ho1 N2 C9 C10 80.76(11) . . . . ?
C7 N2 C9 C8 9.04(13) . . . . ?
Ho1 N2 C9 C8 -155.44(9) . . . . ?
O2 C8 C9 N2 -11.73(14) . . . . ?
O2 C8 C9 C10 109.36(12) . . . . ?
N2 C9 C10 C11 59.23(14) . . . . ?
C8 C9 C10 C11 -57.21(14) . . . . ?
N2 C9 C10 C12 -176.07(10) . . . . ?
C8 C9 C10 C12 67.48(14) . . . . ?
C15 N3 C13 O3 -3.53(14) . . . . ?
Ho1 N3 C13 O3 164.59(8) . . . . ?
C15 N3 C13 C19 176.89(10) . . . . ?
Ho1 N3 C13 C19 -14.98(15) . . . . ?
C14 O3 C13 N3 -5.07(15) . . . . ?
C14 O3 C13 C19 174.55(10) . . . . ?
C1 C19 C13 N3 67.07(13) . . . . ?
C7 C19 C13 N3 -48.75(13) . . . . ?
C20 C19 C13 N3 -171.27(11) . . . . ?
C1 C19 C13 O3 -112.52(10) . . . . ?
C7 C19 C13 O3 131.66(10) . . . . ?
C20 C19 C13 O3 9.14(13) . . . . ?
C13 O3 C14 C15 10.79(13) . . . . ?
C13 N3 C15 C14 9.98(13) . . . . ?
Ho1 N3 C15 C14 -156.88(9) . . . . ?
C13 N3 C15 C16 -112.79(11) . . . . ?
Ho1 N3 C15 C16 80.35(12) . . . . ?
O3 C14 C15 N3 -12.48(13) . . . . ?
O3 C14 C15 C16 108.20(12) . . . . ?
N3 C15 C16 C18 58.64(15) . . . . ?
C14 C15 C16 C18 -57.58(15) . . . . ?
N3 C15 C16 C17 -176.36(10) . . . . ?
C14 C15 C16 C17 67.42(14) . . . . ?
C22 Si1 C21 Ho1 45.93(14) . . . . ?
C24 Si1 C21 Ho1 -73.09(10) . . . . ?
C23 Si1 C21 Ho1 164.92(8) . . . . ?
C25 Ho1 C21 Si1 -20.76(9) . . . . ?
C29 Ho1 C21 Si1 93.19(9) . . . . ?
N1 Ho1 C21 Si1 -138.67(7) . . . . ?
N2 Ho1 C21 Si1 -108.31(8) . . . . ?
N3 Ho1 C21 Si1 -179.45(8) . . . . ?
C26 Si2 C25 Ho1 67.21(12) . . . . ?
C28 Si2 C25 Ho1 -53.52(11) . . . . ?
C27 Si2 C25 Ho1 -173.82(8) . . . . ?
C29 Ho1 C25 Si2 -11.88(9) . . . . ?
C21 Ho1 C25 Si2 102.34(8) . . . . ?
N1 Ho1 C25 Si2 -101.33(8) . . . . ?
N2 Ho1 C25 Si2 -173.30(8) . . . . ?
N3 Ho1 C25 Si2 -131.40(8) . . . . ?
C32 Si3 C29 Ho1 -87.10(11) . . . . ?
C31 Si3 C29 Ho1 31.60(13) . . . . ?
C30 Si3 C29 Ho1 151.38(9) . . . . ?
C25 Ho1 C29 Si3 112.42(10) . . . . ?
C21 Ho1 C29 Si3 -2.62(11) . . . . ?
N1 Ho1 C29 Si3 -161.74(10) . . . . ?
N2 Ho1 C29 Si3 -119.00(10) . . . . ?
N3 Ho1 C29 Si3 -90.68(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        46.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.649
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.112

_chemical_absolute_configuration ad

#==end
 
data_complex_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H66 Dy N3 O3 Si3'
_chemical_formula_weight         787.65

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4

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

_cell_length_a                   10.3013(14)
_cell_length_b                   19.200(3)
_cell_length_c                   10.4282(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.000(3)
_cell_angle_gamma                90.00
_cell_volume                     2017.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_exptl_absorpt_coefficient_mu    1.972

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2545 
_exptl_absorpt_correction_T_max   0.4294
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16058
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.70
_reflns_number_total             10286
_reflns_number_gt                8829
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF (Beurskens, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.037(11)
_refine_ls_number_reflns         10286
_refine_ls_number_parameters     395
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.992
_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
C1 C 0.8323(6) 0.3610(3) 0.5337(5) 0.0190(11) Uani 1 1 d . . .
C2 C 0.9901(7) 0.3386(4) 0.4227(6) 0.0346(16) Uani 1 1 d . . .
H2A H 0.9917 0.3669 0.3437 0.042 Uiso 1 1 calc R . .
H2B H 1.0412 0.2953 0.4187 0.042 Uiso 1 1 calc R . .
C3 C 1.0461(6) 0.3798(3) 0.5488(6) 0.0218(12) Uani 1 1 d . . .
H3 H 1.0862 0.4242 0.5250 0.026 Uiso 1 1 calc R . .
C4 C 1.1498(7) 0.3401(3) 0.6481(6) 0.0269(13) Uani 1 1 d . . .
H4 H 1.1749 0.3700 0.7279 0.032 Uiso 1 1 calc R . .
C5 C 1.0971(9) 0.2730(4) 0.6898(9) 0.045(2) Uani 1 1 d . . .
H5A H 1.0239 0.2828 0.7340 0.068 Uiso 1 1 calc R . .
H5B H 1.1679 0.2484 0.7501 0.068 Uiso 1 1 calc R . .
H5C H 1.0648 0.2439 0.6126 0.068 Uiso 1 1 calc R . .
C6 C 1.2753(7) 0.3289(4) 0.5929(7) 0.0327(15) Uani 1 1 d . . .
H6A H 1.3448 0.3081 0.6605 0.049 Uiso 1 1 calc R . .
H6B H 1.3062 0.3739 0.5660 0.049 Uiso 1 1 calc R . .
H6C H 1.2550 0.2978 0.5169 0.049 Uiso 1 1 calc R . .
C7 C 0.6302(7) 0.4302(3) 0.5266(6) 0.0171(13) Uani 1 1 d . . .
C8 C 0.4700(6) 0.5030(5) 0.4391(6) 0.0306(15) Uani 1 1 d . . .
H8A H 0.3967 0.5118 0.4852 0.037 Uiso 1 1 calc R . .
H8B H 0.4406 0.5164 0.3460 0.037 Uiso 1 1 calc R . .
C9 C 0.5949(7) 0.5437(4) 0.5036(6) 0.0195(14) Uani 1 1 d . . .
H9 H 0.5739 0.5746 0.5737 0.023 Uiso 1 1 calc R . .
C10 C 0.6547(7) 0.5875(3) 0.4066(6) 0.0260(13) Uani 1 1 d . . .
H10 H 0.7389 0.6086 0.4565 0.031 Uiso 1 1 calc R . .
C11 C 0.6891(11) 0.5440(5) 0.2979(8) 0.055(3) Uani 1 1 d . . .
H11A H 0.6076 0.5250 0.2436 0.083 Uiso 1 1 calc R . .
H11B H 0.7473 0.5056 0.3358 0.083 Uiso 1 1 calc R . .
H11C H 0.7347 0.5730 0.2437 0.083 Uiso 1 1 calc R . .
C12 C 0.5626(7) 0.6465(3) 0.3520(6) 0.0263(13) Uani 1 1 d . . .
H12A H 0.6095 0.6794 0.3059 0.039 Uiso 1 1 calc R . .
H12B H 0.5333 0.6705 0.4239 0.039 Uiso 1 1 calc R . .
H12C H 0.4853 0.6278 0.2907 0.039 Uiso 1 1 calc R . .
C13 C 0.7032(6) 0.3447(3) 0.7055(6) 0.0214(12) Uani 1 1 d . . .
C14 C 0.6993(9) 0.2791(3) 0.8802(6) 0.0358(17) Uani 1 1 d . . .
H14A H 0.7746 0.2469 0.9097 0.043 Uiso 1 1 calc R . .
H14B H 0.6231 0.2637 0.9172 0.043 Uiso 1 1 calc R . .
C15 C 0.7385(7) 0.3539(4) 0.9211(6) 0.0240(14) Uani 1 1 d . . .
H15 H 0.8284 0.3538 0.9800 0.029 Uiso 1 1 calc R . .
C16 C 0.6423(7) 0.3932(3) 0.9879(6) 0.0269(14) Uani 1 1 d . . .
H16 H 0.6757 0.4420 1.0033 0.032 Uiso 1 1 calc R . .
C17 C 0.5035(7) 0.3968(5) 0.9066(7) 0.0403(19) Uani 1 1 d . . .
H17A H 0.5056 0.4172 0.8210 0.060 Uiso 1 1 calc R . .
H17B H 0.4484 0.4257 0.9515 0.060 Uiso 1 1 calc R . .
H17C H 0.4661 0.3497 0.8944 0.060 Uiso 1 1 calc R . .
C18 C 0.6422(8) 0.3605(4) 1.1220(6) 0.0309(15) Uani 1 1 d . . .
H18A H 0.5868 0.3886 1.1681 0.046 Uiso 1 1 calc R . .
H18B H 0.7332 0.3591 1.1739 0.046 Uiso 1 1 calc R . .
H18C H 0.6067 0.3131 1.1099 0.046 Uiso 1 1 calc R . .
C21 C 0.9980(7) 0.5741(3) 0.6321(6) 0.0246(13) Uani 1 1 d . . .
H21A H 0.9733 0.5560 0.5415 0.029 Uiso 1 1 calc R . .
H21B H 0.9490 0.6185 0.6314 0.029 Uiso 1 1 calc R . .
C25 C 1.0582(7) 0.4448(3) 0.9287(6) 0.0269(13) Uani 1 1 d . . .
H25A H 1.0289 0.3962 0.9371 0.032 Uiso 1 1 calc R . .
H25B H 1.1376 0.4416 0.8894 0.032 Uiso 1 1 calc R . .
C29 C 0.7460(7) 0.5674(3) 0.8629(6) 0.0268(13) Uani 1 1 d . . .
H29A H 0.6543 0.5549 0.8192 0.032 Uiso 1 1 calc R . .
H29B H 0.7583 0.5492 0.9535 0.032 Uiso 1 1 calc R . .
C22 C 1.2958(8) 0.5325(4) 0.7186(8) 0.0388(17) Uani 1 1 d . . .
H22A H 1.2788 0.5166 0.8029 0.058 Uiso 1 1 calc R . .
H22B H 1.3857 0.5517 0.7316 0.058 Uiso 1 1 calc R . .
H22C H 1.2876 0.4930 0.6578 0.058 Uiso 1 1 calc R . .
C23 C 1.2148(8) 0.6768(4) 0.7648(7) 0.0370(16) Uani 1 1 d . . .
H23A H 1.1546 0.7157 0.7346 0.056 Uiso 1 1 calc R . .
H23B H 1.3065 0.6913 0.7674 0.056 Uiso 1 1 calc R . .
H23C H 1.2055 0.6626 0.8527 0.056 Uiso 1 1 calc R . .
C24 C 1.2120(8) 0.6264(4) 0.4855(7) 0.0337(15) Uani 1 1 d . . .
H24A H 1.1931 0.5870 0.4248 0.051 Uiso 1 1 calc R . .
H24B H 1.3061 0.6388 0.4982 0.051 Uiso 1 1 calc R . .
H24C H 1.1575 0.6664 0.4490 0.051 Uiso 1 1 calc R . .
C28 C 1.2246(8) 0.4047(4) 1.2002(7) 0.0377(17) Uani 1 1 d . . .
H28A H 1.1753 0.3607 1.1917 0.056 Uiso 1 1 calc R . .
H28B H 1.2441 0.4194 1.2922 0.056 Uiso 1 1 calc R . .
H28C H 1.3079 0.3983 1.1703 0.056 Uiso 1 1 calc R . .
C26 C 0.9825(6) 0.4961(7) 1.1824(5) 0.0402(14) Uani 1 1 d . . .
H26A H 0.9396 0.5394 1.1457 0.060 Uiso 1 1 calc R . .
H26B H 1.0185 0.5023 1.2764 0.060 Uiso 1 1 calc R . .
H26C H 0.9171 0.4583 1.1696 0.060 Uiso 1 1 calc R . .
C27 C 1.2260(8) 0.5542(4) 1.1022(7) 0.0382(18) Uani 1 1 d . . .
H27A H 1.3077 0.5428 1.0724 0.057 Uiso 1 1 calc R . .
H27B H 1.2485 0.5719 1.1922 0.057 Uiso 1 1 calc R . .
H27C H 1.1764 0.5898 1.0447 0.057 Uiso 1 1 calc R . .
C31 C 0.9149(8) 0.6964(4) 0.9540(8) 0.0427(18) Uani 1 1 d . . .
H31A H 0.9447 0.6763 1.0416 0.064 Uiso 1 1 calc R . .
H31B H 0.9119 0.7472 0.9608 0.064 Uiso 1 1 calc R . .
H31C H 0.9767 0.6832 0.8984 0.064 Uiso 1 1 calc R . .
C32 C 0.6304(9) 0.6971(4) 0.9855(8) 0.049(2) Uani 1 1 d . . .
H32A H 0.5388 0.6836 0.9471 0.073 Uiso 1 1 calc R . .
H32B H 0.6367 0.7480 0.9901 0.073 Uiso 1 1 calc R . .
H32C H 0.6563 0.6776 1.0740 0.073 Uiso 1 1 calc R . .
C30 C 0.6866(12) 0.7059(5) 0.7177(9) 0.043(3) Uani 1 1 d . . .
H30A H 0.7498 0.6966 0.6613 0.065 Uiso 1 1 calc R . .
H30B H 0.6801 0.7562 0.7304 0.065 Uiso 1 1 calc R . .
H30C H 0.5992 0.6875 0.6762 0.065 Uiso 1 1 calc R . .
C20 C 0.6070(6) 0.3024(3) 0.4735(6) 0.0221(12) Uani 1 1 d . . .
H20A H 0.5188 0.3004 0.4947 0.033 Uiso 1 1 calc R . .
H20B H 0.6504 0.2570 0.4906 0.033 Uiso 1 1 calc R . .
H20C H 0.5982 0.3143 0.3807 0.033 Uiso 1 1 calc R . .
C19 C 0.6910(6) 0.3581(3) 0.5586(5) 0.0181(11) Uani 1 1 d . . .
Dy1 Dy 0.88739(2) 0.495714(16) 0.75812(2) 0.01785(7) Uani 1 1 d . . .
N1 N 0.9270(5) 0.3963(3) 0.6013(5) 0.0210(10) Uani 1 1 d . . .
N2 N 0.6863(4) 0.4878(4) 0.5643(4) 0.0208(11) Uani 1 1 d . . .
N3 N 0.7472(5) 0.3876(3) 0.7942(4) 0.0208(10) Uani 1 1 d . . .
O1 O 0.8535(5) 0.3231(2) 0.4339(4) 0.0268(10) Uani 1 1 d . . .
O2 O 0.5098(4) 0.4306(2) 0.4506(4) 0.0248(9) Uani 1 1 d . . .
O3 O 0.6630(7) 0.2819(3) 0.7355(5) 0.0272(13) Uani 1 1 d . . .
Si1 Si 1.17208(18) 0.60136(9) 0.64873(18) 0.0257(4) Uani 1 1 d . . .
Si2 Si 1.12140(18) 0.47371(9) 1.09695(16) 0.0247(4) Uani 1 1 d . . .
Si3 Si 0.7450(2) 0.66271(10) 0.87998(18) 0.0254(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.274(8) . ?
C1 O1 1.325(7) . ?
C1 C19 1.532(8) . ?
C2 O1 1.467(8) . ?
C2 C3 1.541(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.479(8) . ?
C3 C4 1.529(8) . ?
C3 H3 1.0000 . ?
C4 C5 1.497(10) . ?
C4 C6 1.535(9) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.271(9) . ?
C7 O2 1.325(8) . ?
C7 C19 1.527(8) . ?
C8 O2 1.448(10) . ?
C8 C9 1.535(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.481(9) . ?
C9 C10 1.539(9) . ?
C9 H9 1.0000 . ?
C10 C11 1.509(10) . ?
C10 C12 1.510(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.252(8) . ?
C13 O3 1.332(8) . ?
C13 C19 1.533(8) . ?
C14 O3 1.477(8) . ?
C14 C15 1.528(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.492(8) . ?
C15 C16 1.524(10) . ?
C15 H15 1.0000 . ?
C16 C17 1.504(10) . ?
C16 C18 1.533(8) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 Si1 1.841(7) . ?
C21 Dy1 2.432(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C25 Si2 1.826(6) . ?
C25 Dy1 2.432(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C29 Si3 1.839(7) . ?
C29 Dy1 2.423(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C22 Si1 1.876(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si1 1.880(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si1 1.894(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 Si2 1.889(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 Si2 1.886(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si2 1.878(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 Si3 1.875(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si3 1.893(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 Si3 1.868(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 C19 1.537(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Dy1 N2 2.580(4) . ?
Dy1 N1 2.600(5) . ?
Dy1 N3 2.600(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 O1 119.7(5) . . ?
N1 C1 C19 124.8(5) . . ?
O1 C1 C19 115.5(5) . . ?
O1 C2 C3 103.4(5) . . ?
O1 C2 H2A 111.1 . . ?
C3 C2 H2A 111.1 . . ?
O1 C2 H2B 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.0 . . ?
N1 C3 C4 111.9(5) . . ?
N1 C3 C2 103.5(5) . . ?
C4 C3 C2 114.0(5) . . ?
N1 C3 H3 109.1 . . ?
C4 C3 H3 109.1 . . ?
C2 C3 H3 109.1 . . ?
C5 C4 C3 112.4(6) . . ?
C5 C4 C6 112.0(6) . . ?
C3 C4 C6 109.8(5) . . ?
C5 C4 H4 107.4 . . ?
C3 C4 H4 107.4 . . ?
C6 C4 H4 107.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 O2 119.3(6) . . ?
N2 C7 C19 125.5(6) . . ?
O2 C7 C19 115.2(5) . . ?
O2 C8 C9 104.8(5) . . ?
O2 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
O2 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N2 C9 C8 102.6(5) . . ?
N2 C9 C10 111.8(5) . . ?
C8 C9 C10 113.8(5) . . ?
N2 C9 H9 109.5 . . ?
C8 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
C11 C10 C12 111.1(6) . . ?
C11 C10 C9 112.3(6) . . ?
C12 C10 C9 110.6(5) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C9 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 O3 120.3(6) . . ?
N3 C13 C19 124.7(5) . . ?
O3 C13 C19 115.0(5) . . ?
O3 C14 C15 104.3(5) . . ?
O3 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
O3 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
N3 C15 C16 110.8(5) . . ?
N3 C15 C14 102.8(5) . . ?
C16 C15 C14 115.7(6) . . ?
N3 C15 H15 109.1 . . ?
C16 C15 H15 109.1 . . ?
C14 C15 H15 109.1 . . ?
C17 C16 C15 113.4(5) . . ?
C17 C16 C18 110.6(6) . . ?
C15 C16 C18 109.8(5) . . ?
C17 C16 H16 107.6 . . ?
C15 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C21 Dy1 133.0(3) . . ?
Si1 C21 H21A 104.0 . . ?
Dy1 C21 H21A 104.0 . . ?
Si1 C21 H21B 104.0 . . ?
Dy1 C21 H21B 104.0 . . ?
H21A C21 H21B 105.4 . . ?
Si2 C25 Dy1 129.8(3) . . ?
Si2 C25 H25A 104.8 . . ?
Dy1 C25 H25A 104.8 . . ?
Si2 C25 H25B 104.8 . . ?
Dy1 C25 H25B 104.8 . . ?
H25A C25 H25B 105.8 . . ?
Si3 C29 Dy1 128.7(4) . . ?
Si3 C29 H29A 105.1 . . ?
Dy1 C29 H29A 105.1 . . ?
Si3 C29 H29B 105.1 . . ?
Dy1 C29 H29B 105.1 . . ?
H29A C29 H29B 105.9 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C19 C1 106.9(5) . . ?
C7 C19 C13 108.4(5) . . ?
C1 C19 C13 107.0(5) . . ?
C7 C19 C20 110.4(5) . . ?
C1 C19 C20 111.6(5) . . ?
C13 C19 C20 112.3(5) . . ?
C29 Dy1 C21 106.6(2) . . ?
C29 Dy1 C25 108.0(2) . . ?
C21 Dy1 C25 107.2(2) . . ?
C29 Dy1 N2 85.8(2) . . ?
C21 Dy1 N2 90.2(2) . . ?
C25 Dy1 N2 152.9(2) . . ?
C29 Dy1 N1 152.7(2) . . ?
C21 Dy1 N1 87.8(2) . . ?
C25 Dy1 N1 88.90(19) . . ?
N2 Dy1 N1 70.70(18) . . ?
C29 Dy1 N3 89.1(2) . . ?
C21 Dy1 N3 155.39(18) . . ?
C25 Dy1 N3 85.0(2) . . ?
N2 Dy1 N3 71.74(18) . . ?
N1 Dy1 N3 70.72(16) . . ?
C1 N1 C3 106.3(5) . . ?
C1 N1 Dy1 122.5(4) . . ?
C3 N1 Dy1 129.9(4) . . ?
C7 N2 C9 106.9(5) . . ?
C7 N2 Dy1 122.2(5) . . ?
C9 N2 Dy1 128.9(4) . . ?
C13 N3 C15 106.9(5) . . ?
C13 N3 Dy1 123.0(4) . . ?
C15 N3 Dy1 127.8(4) . . ?
C1 O1 C2 105.5(5) . . ?
C7 O2 C8 105.5(5) . . ?
C13 O3 C14 104.3(5) . . ?
C21 Si1 C22 114.0(3) . . ?
C21 Si1 C23 111.9(3) . . ?
C22 Si1 C23 104.1(4) . . ?
C21 Si1 C24 112.1(3) . . ?
C22 Si1 C24 105.7(4) . . ?
C23 Si1 C24 108.5(3) . . ?
C25 Si2 C27 111.5(3) . . ?
C25 Si2 C26 111.7(3) . . ?
C27 Si2 C26 106.6(5) . . ?
C25 Si2 C28 112.3(3) . . ?
C27 Si2 C28 108.0(3) . . ?
C26 Si2 C28 106.4(4) . . ?
C29 Si3 C30 111.2(4) . . ?
C29 Si3 C31 111.1(3) . . ?
C30 Si3 C31 108.5(5) . . ?
C29 Si3 C32 114.9(4) . . ?
C30 Si3 C32 104.4(5) . . ?
C31 Si3 C32 106.4(4) . . ?

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
O1 C2 C3 N1 -12.3(6) . . . . ?
O1 C2 C3 C4 109.5(6) . . . . ?
N1 C3 C4 C5 58.7(7) . . . . ?
C2 C3 C4 C5 -58.3(8) . . . . ?
N1 C3 C4 C6 -175.9(5) . . . . ?
C2 C3 C4 C6 67.1(7) . . . . ?
O2 C8 C9 N2 -9.0(6) . . . . ?
O2 C8 C9 C10 112.0(6) . . . . ?
N2 C9 C10 C11 58.5(8) . . . . ?
C8 C9 C10 C11 -57.3(8) . . . . ?
N2 C9 C10 C12 -176.9(5) . . . . ?
C8 C9 C10 C12 67.4(7) . . . . ?
O3 C14 C15 N3 -11.5(7) . . . . ?
O3 C14 C15 C16 109.5(7) . . . . ?
N3 C15 C16 C17 59.5(7) . . . . ?
C14 C15 C16 C17 -56.9(7) . . . . ?
N3 C15 C16 C18 -176.2(5) . . . . ?
C14 C15 C16 C18 67.4(7) . . . . ?
N2 C7 C19 C1 -46.6(8) . . . . ?
O2 C7 C19 C1 131.9(5) . . . . ?
N2 C7 C19 C13 68.4(8) . . . . ?
O2 C7 C19 C13 -113.0(6) . . . . ?
N2 C7 C19 C20 -168.2(6) . . . . ?
O2 C7 C19 C20 10.4(7) . . . . ?
N1 C1 C19 C7 67.9(7) . . . . ?
O1 C1 C19 C7 -112.4(5) . . . . ?
N1 C1 C19 C13 -48.1(7) . . . . ?
O1 C1 C19 C13 131.6(5) . . . . ?
N1 C1 C19 C20 -171.3(5) . . . . ?
O1 C1 C19 C20 8.4(7) . . . . ?
N3 C13 C19 C7 -45.5(8) . . . . ?
O3 C13 C19 C7 134.6(6) . . . . ?
N3 C13 C19 C1 69.5(7) . . . . ?
O3 C13 C19 C1 -110.4(6) . . . . ?
N3 C13 C19 C20 -167.8(6) . . . . ?
O3 C13 C19 C20 12.3(8) . . . . ?
Si3 C29 Dy1 C21 -12.9(5) . . . . ?
Si3 C29 Dy1 C25 102.0(4) . . . . ?
Si3 C29 Dy1 N2 -101.9(4) . . . . ?
Si3 C29 Dy1 N1 -132.2(4) . . . . ?
Si3 C29 Dy1 N3 -173.6(4) . . . . ?
Si1 C21 Dy1 C29 112.4(5) . . . . ?
Si1 C21 Dy1 C25 -3.1(5) . . . . ?
Si1 C21 Dy1 N2 -161.9(5) . . . . ?
Si1 C21 Dy1 N1 -91.3(4) . . . . ?
Si1 C21 Dy1 N3 -120.1(5) . . . . ?
Si2 C25 Dy1 C29 -22.3(5) . . . . ?
Si2 C25 Dy1 C21 92.2(5) . . . . ?
Si2 C25 Dy1 N2 -140.1(3) . . . . ?
Si2 C25 Dy1 N1 179.6(5) . . . . ?
Si2 C25 Dy1 N3 -109.7(5) . . . . ?
O1 C1 N1 C3 -3.6(7) . . . . ?
C19 C1 N1 C3 176.1(5) . . . . ?
O1 C1 N1 Dy1 164.0(4) . . . . ?
C19 C1 N1 Dy1 -16.3(7) . . . . ?
C4 C3 N1 C1 -113.3(6) . . . . ?
C2 C3 N1 C1 9.9(6) . . . . ?
C4 C3 N1 Dy1 80.3(6) . . . . ?
C2 C3 N1 Dy1 -156.5(4) . . . . ?
C29 Dy1 N1 C1 1.7(7) . . . . ?
C21 Dy1 N1 C1 -121.6(5) . . . . ?
C25 Dy1 N1 C1 131.2(5) . . . . ?
N2 Dy1 N1 C1 -30.6(4) . . . . ?
N3 Dy1 N1 C1 46.2(4) . . . . ?
C29 Dy1 N1 C3 166.1(5) . . . . ?
C21 Dy1 N1 C3 42.9(5) . . . . ?
C25 Dy1 N1 C3 -64.3(5) . . . . ?
N2 Dy1 N1 C3 133.9(5) . . . . ?
N3 Dy1 N1 C3 -149.4(5) . . . . ?
O2 C7 N2 C9 -2.1(7) . . . . ?
C19 C7 N2 C9 176.4(6) . . . . ?
O2 C7 N2 Dy1 163.1(4) . . . . ?
C19 C7 N2 Dy1 -18.4(8) . . . . ?
C8 C9 N2 C7 6.9(6) . . . . ?
C10 C9 N2 C7 -115.5(6) . . . . ?
C8 C9 N2 Dy1 -156.9(4) . . . . ?
C10 C9 N2 Dy1 80.7(6) . . . . ?
C29 Dy1 N2 C7 -117.9(5) . . . . ?
C21 Dy1 N2 C7 135.5(5) . . . . ?
C25 Dy1 N2 C7 4.6(7) . . . . ?
N1 Dy1 N2 C7 47.8(5) . . . . ?
N3 Dy1 N2 C7 -27.5(5) . . . . ?
C29 Dy1 N2 C9 43.7(5) . . . . ?
C21 Dy1 N2 C9 -62.9(5) . . . . ?
C25 Dy1 N2 C9 166.2(5) . . . . ?
N1 Dy1 N2 C9 -150.5(5) . . . . ?
N3 Dy1 N2 C9 134.1(5) . . . . ?
O3 C13 N3 C15 -1.5(8) . . . . ?
C19 C13 N3 C15 178.6(6) . . . . ?
O3 C13 N3 Dy1 162.4(5) . . . . ?
C19 C13 N3 Dy1 -17.5(8) . . . . ?
C16 C15 N3 C13 -115.9(6) . . . . ?
C14 C15 N3 C13 8.3(7) . . . . ?
C16 C15 N3 Dy1 81.2(6) . . . . ?
C14 C15 N3 Dy1 -154.6(5) . . . . ?
C29 Dy1 N3 C13 131.7(5) . . . . ?
C21 Dy1 N3 C13 1.1(8) . . . . ?
C25 Dy1 N3 C13 -120.1(5) . . . . ?
N2 Dy1 N3 C13 45.8(5) . . . . ?
N1 Dy1 N3 C13 -29.6(5) . . . . ?
C29 Dy1 N3 C15 -68.0(5) . . . . ?
C21 Dy1 N3 C15 161.5(6) . . . . ?
C25 Dy1 N3 C15 40.2(5) . . . . ?
N2 Dy1 N3 C15 -153.9(5) . . . . ?
N1 Dy1 N3 C15 130.8(5) . . . . ?
N1 C1 O1 C2 -4.9(7) . . . . ?
C19 C1 O1 C2 175.4(5) . . . . ?
C3 C2 O1 C1 10.5(6) . . . . ?
N2 C7 O2 C8 -4.2(8) . . . . ?
C19 C7 O2 C8 177.2(5) . . . . ?
C9 C8 O2 C7 8.1(7) . . . . ?
N3 C13 O3 C14 -6.4(9) . . . . ?
C19 C13 O3 C14 173.5(6) . . . . ?
C15 C14 O3 C13 10.8(8) . . . . ?
Dy1 C21 Si1 C22 32.1(6) . . . . ?
Dy1 C21 Si1 C23 -85.7(5) . . . . ?
Dy1 C21 Si1 C24 152.1(4) . . . . ?
Dy1 C25 Si2 C27 -72.1(5) . . . . ?
Dy1 C25 Si2 C26 47.0(7) . . . . ?
Dy1 C25 Si2 C28 166.6(4) . . . . ?
Dy1 C29 Si3 C30 68.1(6) . . . . ?
Dy1 C29 Si3 C31 -52.9(5) . . . . ?
Dy1 C29 Si3 C32 -173.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.125

_chemical_absolute_configuration ad



