# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'Peter Scott'
'Kevin M. Gillespie'
'Paul D. Knight'
'Colin Morton'
'O.Paul N'

_publ_contact_author_name        'Dr Peter Scott'
_publ_contact_author_address     
;
Chemistry
University of Warwick
Gibbett Hill Rd
Coventry
CV4 7AL
UNITED KINGDOM
;

_publ_contact_author_email       PETER.SCOTT@WARWICK.AC.UK

_publ_section_title              
;
Chiral-at-metal organolanthanides: enantioselective
aminoalkene hydroamination/cyclisation with non-cyclopentadienyls
;

data_po10_[YL2{N(SiMe2H)2}(THF)]
_database_code_CSD               210134

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         [YL2{N(SiMe2H)2}(THF)]
_chemical_formula_sum            'C46 H64 N3 O3 Si2 Y'
_chemical_formula_weight         852.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/a

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

_cell_length_a                   15.92(2)
_cell_length_b                   17.51(3)
_cell_length_c                   16.80(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.16(13)
_cell_angle_gamma                90.00
_cell_volume                     4666(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6479
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.93

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_correction_T_min  0.7660
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
The temperature of the crystal was controlled using the Oxford Cryosystem
Cryostream Cooler (Cosier & Glazer, 1986).
The data collection nominally covered over a hemisphere of reciprocal
space, by a combination of three sets of exposures with
different \f angles for the crystal; each 10 s exposure covered 0.3\% in \w.
The crystal-to-detector distance was 5.0 cm.  Coverage of the unique set
is over 97% complete to at least 26\% in \q.
Crystal decay was found to be negligible by by repeating the initial frames at t
data collection and analyzing the duplicate reflections.

Hydrogen atoms were added at calculated positions and refined using a
riding model.  Anisotropic displacement parameters were used for all non-H atoms
H-atoms were given isotropic displacement parameter equal to 1.2 (or 1.5 for met
atoms) times the equivalent isotropic displacement parameter of the atom
to which they are attached.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            20959
_diffrn_reflns_av_R_equivalents  0.3069
_diffrn_reflns_av_sigmaI/netI    0.3744
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         22.50
_reflns_number_total             6070
_reflns_number_gt                2094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1994)'
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w==1/[\s^2^(Fo^2^)+(0.1302P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6070
_refine_ls_number_parameters     510
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.3134
_refine_ls_R_factor_gt           0.1607
_refine_ls_wR_factor_ref         0.3725
_refine_ls_wR_factor_gt          0.3003
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y -0.76459(11) 0.98016(11) 0.74591(11) 0.0402(7) Uani 1 1 d . . .
Si1 Si -0.7258(5) 0.7978(5) 0.6600(5) 0.092(3) Uani 1 1 d U . .
HI1 H -0.7128 0.7826 0.7172 0.111 Uiso 1 1 calc R . .
C39 C -0.786(2) 0.7166(19) 0.604(2) 0.187(14) Uani 1 1 d U . .
H39A H -0.8373 0.7051 0.6299 0.280 Uiso 1 1 calc R . .
H39B H -0.7503 0.6710 0.6046 0.280 Uiso 1 1 calc R . .
H39C H -0.8016 0.7322 0.5485 0.280 Uiso 1 1 calc R . .
C40 C -0.6308(16) 0.7999(16) 0.6126(17) 0.130(10) Uani 1 1 d U . .
H40A H -0.6433 0.8126 0.5559 0.195 Uiso 1 1 calc R . .
H40B H -0.6036 0.7497 0.6173 0.195 Uiso 1 1 calc R . .
H40C H -0.5928 0.8385 0.6382 0.195 Uiso 1 1 calc R . .
Si2 Si -0.8296(4) 0.9208(4) 0.5741(4) 0.073(2) Uani 1 1 d U . .
HI2 H -0.8510 0.9712 0.5917 0.088 Uiso 1 1 calc R . .
O1 O -0.8951(7) 0.9974(6) 0.7690(7) 0.040(3) Uani 1 1 d . . .
O2 O -0.6265(8) 0.9844(7) 0.7669(7) 0.051(3) Uani 1 1 d . . .
O3 O -0.7576(8) 0.9020(8) 0.8610(7) 0.066(4) Uani 1 1 d . . .
C43 C -0.7127(15) 0.9230(13) 0.9360(14) 0.091(4) Uani 1 1 d U . .
H43A H -0.7409 0.9663 0.9606 0.109 Uiso 1 1 calc R . .
H43B H -0.6540 0.9378 0.9284 0.109 Uiso 1 1 calc R . .
C44 C -0.7145(15) 0.8519(13) 0.9881(14) 0.091(4) Uani 1 1 d U . .
H44A H -0.6570 0.8309 0.9995 0.109 Uiso 1 1 calc R . .
H44B H -0.7377 0.8641 1.0393 0.109 Uiso 1 1 calc R . .
C45 C -0.7690(14) 0.7970(13) 0.9419(14) 0.091(4) Uani 1 1 d U . .
H45A H -0.8117 0.7759 0.9751 0.109 Uiso 1 1 calc R . .
H45B H -0.7352 0.7544 0.9230 0.109 Uiso 1 1 calc R . .
C46 C -0.8108(16) 0.8406(14) 0.8724(15) 0.091(4) Uani 1 1 d U . .
H46A H -0.8173 0.8081 0.8241 0.109 Uiso 1 1 calc R . .
H46B H -0.8671 0.8588 0.8844 0.109 Uiso 1 1 calc R . .
N1 N -0.7715(9) 1.0932(8) 0.8403(8) 0.040(4) Uani 1 1 d U . .
N2 N -0.7203(10) 1.0866(8) 0.6698(9) 0.038(4) Uani 1 1 d U . .
N3 N -0.7765(11) 0.8824(10) 0.6565(10) 0.081(6) Uani 1 1 d . . .
C1 C -0.9438(11) 1.0232(11) 0.8199(11) 0.043(2) Uani 1 1 d U . .
C2 C -1.0311(12) 1.0018(10) 0.8190(11) 0.043(2) Uani 1 1 d U . .
C7 C -1.0782(12) 1.0250(13) 0.8747(15) 0.074(8) Uani 1 1 d . . .
H7A H -1.1355 1.0093 0.8722 0.089 Uiso 1 1 calc R . .
C8 C -1.0450(16) 1.0741(12) 0.9402(14) 0.072(7) Uani 1 1 d . . .
H8 H -1.0785 1.0895 0.9814 0.087 Uiso 1 1 calc R . .
C9 C -0.9632(13) 1.0968(10) 0.9391(11) 0.043(2) Uani 1 1 d U . .
C11 C -0.9117(11) 1.0757(10) 0.8834(11) 0.043(2) Uani 1 1 d U . .
C10 C -0.9372(14) 1.1502(12) 1.0111(12) 0.082(8) Uani 1 1 d . . .
H10A H -0.8855 1.1309 1.0402 0.124 Uiso 1 1 calc R . .
H10B H -0.9825 1.1517 1.0469 0.124 Uiso 1 1 calc R . .
H10C H -0.9273 1.2019 0.9915 0.124 Uiso 1 1 calc R . .
C3 C -1.0679(11) 0.9521(11) 0.7477(11) 0.043(2) Uani 1 1 d U . .
C4 C -1.0592(12) 0.9888(13) 0.6678(14) 0.089(8) Uani 1 1 d . . .
H4A H -1.0903 1.0371 0.6644 0.134 Uiso 1 1 calc R . .
H4B H -1.0821 0.9546 0.6251 0.134 Uiso 1 1 calc R . .
H4C H -0.9994 0.9986 0.6619 0.134 Uiso 1 1 calc R . .
C5 C -1.1617(13) 0.9358(14) 0.7548(17) 0.122(11) Uani 1 1 d . . .
H5A H -1.1920 0.9841 0.7589 0.183 Uiso 1 1 calc R . .
H5B H -1.1677 0.9050 0.8026 0.183 Uiso 1 1 calc R . .
H5C H -1.1852 0.9078 0.7074 0.183 Uiso 1 1 calc R . .
C6 C -1.0234(13) 0.8733(12) 0.7506(14) 0.083(8) Uani 1 1 d . . .
H6A H -1.0525 0.8392 0.7109 0.125 Uiso 1 1 calc R . .
H6B H -1.0249 0.8511 0.8040 0.125 Uiso 1 1 calc R . .
H6C H -0.9646 0.8797 0.7388 0.125 Uiso 1 1 calc R . .
C12 C -0.8325(11) 1.1075(10) 0.8828(11) 0.043(2) Uani 1 1 d U . .
H12A H -0.8212 1.1472 0.9208 0.051 Uiso 1 1 calc R . .
C13 C -0.7005(10) 1.1439(10) 0.8451(11) 0.040(5) Uani 1 1 d . . .
C14 C -0.6357(12) 1.1344(11) 0.9109(12) 0.055(6) Uani 1 1 d U . .
H14 H -0.6409 1.0988 0.9528 0.066 Uiso 1 1 calc R . .
C15 C -0.5660(14) 1.1807(13) 0.9081(14) 0.074(8) Uani 1 1 d . . .
H15A H -0.5222 1.1758 0.9500 0.089 Uiso 1 1 calc R . .
C16 C -0.5556(12) 1.2300(13) 0.8531(17) 0.079(8) Uani 1 1 d . . .
H16A H -0.5047 1.2585 0.8546 0.095 Uiso 1 1 calc R . .
C17 C -0.6187(14) 1.2420(11) 0.7911(13) 0.056(6) Uani 1 1 d . . .
C19 C -0.6926(11) 1.1987(11) 0.7881(11) 0.037(5) Uani 1 1 d U . .
C18 C -0.6079(13) 1.3015(13) 0.7270(14) 0.090(8) Uani 1 1 d . . .
H18A H -0.6627 1.3245 0.7100 0.134 Uiso 1 1 calc R . .
H18B H -0.5850 1.2771 0.6811 0.134 Uiso 1 1 calc R . .
H18C H -0.5689 1.3412 0.7486 0.134 Uiso 1 1 calc R . .
C20 C -0.7653(12) 1.2070(11) 0.7240(11) 0.044(5) Uani 1 1 d . . .
C21 C -0.8209(15) 1.2664(13) 0.7266(10) 0.064(7) Uani 1 1 d . . .
C23 C -0.8841(14) 1.2718(14) 0.6611(14) 0.079(7) Uani 1 1 d . . .
H23A H -0.9222 1.3135 0.6593 0.095 Uiso 1 1 calc R . .
C24 C -0.8921(15) 1.2181(13) 0.5994(13) 0.074(7) Uani 1 1 d . . .
H24A H -0.9336 1.2236 0.5554 0.089 Uiso 1 1 calc R . .
C25 C -0.8398(15) 1.1594(12) 0.6046(14) 0.074(8) Uani 1 1 d . . .
H25A H -0.8475 1.1197 0.5661 0.089 Uiso 1 1 calc R . .
C26 C -0.7727(10) 1.1537(10) 0.6655(11) 0.035(5) Uani 1 1 d . . .
C22 C -0.8165(13) 1.3265(12) 0.7899(13) 0.083(7) Uani 1 1 d U . .
H22A H -0.8119 1.3022 0.8426 0.125 Uiso 1 1 calc R . .
H22B H -0.8676 1.3579 0.7836 0.125 Uiso 1 1 calc R . .
H22C H -0.7670 1.3588 0.7848 0.125 Uiso 1 1 calc R . .
C27 C -0.6480(12) 1.0930(10) 0.6412(9) 0.041(5) Uani 1 1 d . . .
H27A H -0.6430 1.1348 0.6060 0.049 Uiso 1 1 calc R . .
C28 C -0.5722(13) 1.0452(11) 0.6550(12) 0.058(4) Uani 1 1 d U . .
C29 C -0.5053(14) 1.0547(12) 0.6071(13) 0.058(4) Uani 1 1 d U . .
C31 C -0.4307(14) 1.0152(14) 0.6330(16) 0.092(9) Uani 1 1 d . . .
H31A H -0.3842 1.0186 0.6015 0.110 Uiso 1 1 calc R . .
C32 C -0.4217(15) 0.9718(13) 0.7022(14) 0.074(4) Uani 1 1 d U . .
H32A H -0.3699 0.9463 0.7167 0.089 Uiso 1 1 calc R . .
C33 C -0.4813(14) 0.9658(13) 0.7456(14) 0.074(4) Uani 1 1 d U . .
C38 C -0.5638(12) 0.9964(10) 0.7229(12) 0.047(5) Uani 1 1 d U . .
C30 C -0.5165(14) 1.1010(12) 0.5337(12) 0.088(8) Uani 1 1 d . . .
H30A H -0.5575 1.0762 0.4950 0.132 Uiso 1 1 calc R . .
H30B H -0.4624 1.1059 0.5107 0.132 Uiso 1 1 calc R . .
H30C H -0.5372 1.1519 0.5466 0.132 Uiso 1 1 calc R . .
C34 C -0.4652(14) 0.9203(13) 0.8214(14) 0.074(4) Uani 1 1 d U . .
C35 C -0.4796(12) 0.9697(11) 0.8980(13) 0.078(7) Uani 1 1 d . . .
H35A H -0.5333 0.9971 0.8892 0.118 Uiso 1 1 calc R . .
H35B H -0.4335 1.0065 0.9077 0.118 Uiso 1 1 calc R . .
H35C H -0.4810 0.9360 0.9444 0.118 Uiso 1 1 calc R . .
C36 C -0.3711(14) 0.8867(15) 0.841(2) 0.150(13) Uani 1 1 d . . .
H36A H -0.3307 0.9290 0.8470 0.224 Uiso 1 1 calc R . .
H36B H -0.3570 0.8540 0.7963 0.224 Uiso 1 1 calc R . .
H36C H -0.3684 0.8567 0.8899 0.224 Uiso 1 1 calc R . .
C37 C -0.5198(15) 0.8481(14) 0.8285(15) 0.109(9) Uani 1 1 d U . .
H37A H -0.5010 0.8208 0.8778 0.163 Uiso 1 1 calc R . .
H37B H -0.5139 0.8148 0.7825 0.163 Uiso 1 1 calc R . .
H37C H -0.5790 0.8630 0.8296 0.163 Uiso 1 1 calc R . .
C41 C -0.9256(15) 0.8676(15) 0.5295(14) 0.119(11) Uani 1 1 d . . .
H41A H -0.9628 0.8563 0.5714 0.178 Uiso 1 1 calc R . .
H41B H -0.9080 0.8197 0.5058 0.178 Uiso 1 1 calc R . .
H41C H -0.9559 0.8991 0.4881 0.178 Uiso 1 1 calc R . .
C42 C -0.7628(14) 0.9428(14) 0.4933(12) 0.096(8) Uani 1 1 d . . .
H42A H -0.7090 0.9639 0.5161 0.144 Uiso 1 1 calc R . .
H42B H -0.7915 0.9802 0.4569 0.144 Uiso 1 1 calc R . .
H42C H -0.7525 0.8959 0.4638 0.144 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y1 0.0447(12) 0.0381(12) 0.0337(10) -0.0025(11) -0.0190(8) -0.0107(10)
Si1 0.094(3) 0.092(3) 0.092(3) -0.0002(10) 0.0068(10) -0.0009(10)
C39 0.187(14) 0.187(14) 0.187(14) -0.0001(10) 0.0166(16) -0.0002(10)
C40 0.130(10) 0.130(10) 0.130(10) 0.0001(10) 0.0115(14) 0.0002(10)
Si2 0.074(2) 0.073(2) 0.072(2) -0.0006(10) 0.0049(10) -0.0016(10)
O1 0.048(8) 0.026(9) 0.045(8) 0.018(6) -0.004(6) -0.012(5)
O2 0.063(9) 0.041(9) 0.050(8) -0.009(7) 0.009(7) -0.004(7)
O3 0.057(10) 0.093(12) 0.040(8) 0.007(8) -0.047(7) -0.005(8)
C43 0.091(4) 0.091(4) 0.091(4) 0.0001(8) 0.0079(9) -0.0001(8)
C44 0.091(4) 0.091(4) 0.091(4) 0.0001(7) 0.0079(7) -0.0001(7)
C45 0.091(4) 0.091(4) 0.091(4) 0.0002(7) 0.0079(8) -0.0002(7)
C46 0.091(4) 0.091(4) 0.091(4) 0.0002(8) 0.0079(8) -0.0001(8)
N1 0.040(4) 0.040(4) 0.040(4) 0.0001(10) 0.0033(11) -0.0001(10)
N2 0.038(4) 0.038(4) 0.038(4) -0.0002(10) 0.0031(11) -0.0002(10)
N3 0.111(17) 0.070(15) 0.052(12) 0.003(10) -0.037(11) 0.000(11)
C1 0.043(2) 0.043(2) 0.043(2) 0.0002(6) 0.0038(7) 0.0001(6)
C2 0.043(2) 0.043(2) 0.043(2) 0.0001(7) 0.0038(7) 0.0001(7)
C7 0.037(13) 0.063(17) 0.13(2) 0.053(18) 0.045(15) 0.012(13)
C8 0.10(2) 0.052(18) 0.071(18) -0.007(14) 0.040(15) 0.033(14)
C9 0.043(2) 0.043(2) 0.043(2) 0.0002(7) 0.0038(7) 0.0002(8)
C11 0.043(2) 0.043(2) 0.043(2) 0.0002(6) 0.0038(6) 0.0002(6)
C10 0.11(2) 0.09(2) 0.052(16) -0.002(14) 0.026(14) 0.035(15)
C3 0.043(2) 0.043(2) 0.043(2) 0.0001(8) 0.0037(8) 0.0000(8)
C4 0.061(16) 0.083(19) 0.12(2) -0.021(16) -0.042(14) -0.005(13)
C5 0.034(16) 0.13(3) 0.19(3) 0.01(2) -0.034(17) -0.002(14)
C6 0.068(17) 0.071(19) 0.11(2) -0.012(15) -0.010(14) -0.023(13)
C12 0.043(2) 0.043(2) 0.042(2) 0.0002(8) 0.0037(7) 0.0002(7)
C13 0.016(11) 0.045(14) 0.058(14) 0.014(11) -0.009(9) -0.005(9)
C14 0.055(6) 0.055(6) 0.055(6) -0.0002(10) 0.0047(11) 0.0000(10)
C15 0.069(18) 0.062(19) 0.081(19) 0.015(14) -0.044(14) -0.012(13)
C16 0.024(13) 0.068(19) 0.14(3) -0.013(17) -0.032(15) -0.024(12)
C17 0.079(17) 0.028(14) 0.059(15) 0.015(11) 0.001(13) -0.005(11)
C19 0.037(5) 0.037(5) 0.037(5) 0.0000(10) 0.0030(11) -0.0002(10)
C18 0.079(19) 0.09(2) 0.09(2) -0.007(17) -0.028(15) -0.027(14)
C20 0.059(14) 0.022(13) 0.047(14) -0.017(10) -0.011(11) -0.008(10)
C21 0.13(2) 0.050(17) 0.008(11) -0.003(10) -0.019(12) 0.002(14)
C23 0.093(19) 0.07(2) 0.066(18) 0.015(15) -0.014(15) 0.021(14)
C24 0.12(2) 0.034(16) 0.061(16) 0.009(13) -0.045(14) 0.006(14)
C25 0.10(2) 0.025(15) 0.10(2) 0.016(13) -0.027(16) -0.018(13)
C26 0.019(12) 0.049(15) 0.037(12) 0.013(11) 0.008(9) -0.010(9)
C22 0.083(7) 0.083(7) 0.083(7) -0.0001(10) 0.0075(12) 0.0002(10)
C27 0.078(16) 0.028(13) 0.015(10) -0.005(8) -0.006(10) -0.021(10)
C28 0.058(4) 0.058(4) 0.058(4) -0.0003(8) 0.0053(9) -0.0002(8)
C29 0.058(4) 0.058(4) 0.058(4) -0.0003(8) 0.0053(9) -0.0002(8)
C31 0.058(16) 0.10(2) 0.12(2) -0.079(19) 0.038(15) -0.040(15)
C32 0.074(4) 0.074(4) 0.074(4) -0.0002(8) 0.0067(8) -0.0001(8)
C33 0.074(4) 0.074(4) 0.074(4) -0.0002(7) 0.0067(8) -0.0001(7)
C38 0.047(5) 0.047(5) 0.047(5) -0.0003(10) 0.0043(11) -0.0001(10)
C30 0.13(2) 0.08(2) 0.051(15) -0.015(14) -0.014(14) -0.057(15)
C34 0.074(4) 0.074(4) 0.074(4) -0.0002(8) 0.0066(9) -0.0001(8)
C35 0.056(15) 0.059(16) 0.11(2) 0.002(15) -0.032(13) 0.011(12)
C36 0.049(19) 0.14(3) 0.26(4) -0.03(3) -0.03(2) 0.043(17)
C37 0.109(9) 0.109(9) 0.109(9) 0.0000(10) 0.0097(13) 0.0000(10)
C41 0.10(2) 0.16(3) 0.084(19) -0.032(18) -0.052(16) -0.065(19)
C42 0.09(2) 0.12(2) 0.071(18) -0.008(15) -0.036(14) -0.004(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.169(12) . ?
Y1 O2 2.197(13) . ?
Y1 N3 2.275(17) . ?
Y1 O3 2.363(13) . ?
Y1 N2 2.402(15) . ?
Y1 N1 2.545(14) . ?
Y1 Si2 3.154(8) . ?
Si1 N3 1.685(19) . ?
Si1 C40 1.77(2) . ?
Si1 C39 1.92(3) . ?
Si2 N3 1.695(17) . ?
Si2 C42 1.84(2) . ?
Si2 C41 1.89(2) . ?
O1 C1 1.287(19) . ?
O2 C38 1.31(2) . ?
O3 C46 1.39(2) . ?
O3 C43 1.44(2) . ?
C43 C44 1.52(3) . ?
C44 C45 1.47(3) . ?
C45 C46 1.50(3) . ?
N1 C12 1.282(19) . ?
N1 C13 1.43(2) . ?
N2 C27 1.292(19) . ?
N2 C26 1.44(2) . ?
C1 C2 1.44(2) . ?
C1 C11 1.47(2) . ?
C2 C7 1.31(2) . ?
C2 C3 1.55(2) . ?
C7 C8 1.46(3) . ?
C8 C9 1.36(3) . ?
C9 C11 1.35(2) . ?
C9 C10 1.56(3) . ?
C11 C12 1.38(2) . ?
C3 C4 1.51(3) . ?
C3 C5 1.54(3) . ?
C3 C6 1.55(3) . ?
C13 C19 1.37(2) . ?
C13 C14 1.45(2) . ?
C14 C15 1.38(3) . ?
C15 C16 1.29(3) . ?
C16 C17 1.40(3) . ?
C17 C19 1.40(2) . ?
C17 C18 1.52(3) . ?
C19 C20 1.52(2) . ?
C20 C26 1.35(2) . ?
C20 C21 1.37(3) . ?
C21 C23 1.42(3) . ?
C21 C22 1.49(3) . ?
C23 C24 1.40(3) . ?
C24 C25 1.32(3) . ?
C25 C26 1.42(3) . ?
C27 C28 1.47(3) . ?
C28 C29 1.40(3) . ?
C28 C38 1.42(2) . ?
C29 C31 1.41(3) . ?
C29 C30 1.47(3) . ?
C31 C32 1.39(3) . ?
C32 C33 1.25(2) . ?
C33 C38 1.44(3) . ?
C33 C34 1.50(3) . ?
C34 C37 1.55(3) . ?
C34 C35 1.58(3) . ?
C34 C36 1.61(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
O1 Y1 O2 158.1(4) . . ?
O1 Y1 N3 101.5(6) . . ?
O2 Y1 N3 98.9(6) . . ?
O1 Y1 O3 84.8(4) . . ?
O2 Y1 O3 85.1(5) . . ?
N3 Y1 O3 95.7(6) . . ?
O1 Y1 N2 108.6(5) . . ?
O2 Y1 N2 73.9(5) . . ?
N3 Y1 N2 104.1(6) . . ?
O3 Y1 N2 153.0(5) . . ?
O1 Y1 N1 71.6(4) . . ?
O2 Y1 N1 88.4(5) . . ?
N3 Y1 N1 172.5(6) . . ?
O3 Y1 N1 86.7(5) . . ?
N2 Y1 N1 76.1(5) . . ?
O1 Y1 Si2 88.2(3) . . ?
O2 Y1 Si2 113.6(4) . . ?
N3 Y1 Si2 31.4(4) . . ?
O3 Y1 Si2 123.1(4) . . ?
N2 Y1 Si2 81.7(4) . . ?
N1 Y1 Si2 142.9(3) . . ?
N3 Si1 C40 113.1(12) . . ?
N3 Si1 C39 114.7(13) . . ?
C40 Si1 C39 101.8(14) . . ?
N3 Si2 C42 114.1(10) . . ?
N3 Si2 C41 117.1(11) . . ?
C42 Si2 C41 108.1(11) . . ?
N3 Si2 Y1 44.3(6) . . ?
C42 Si2 Y1 116.3(7) . . ?
C41 Si2 Y1 135.6(8) . . ?
C1 O1 Y1 144.3(11) . . ?
C38 O2 Y1 135.7(12) . . ?
C46 O3 C43 109.7(17) . . ?
C46 O3 Y1 125.1(12) . . ?
C43 O3 Y1 123.5(12) . . ?
O3 C43 C44 105.1(18) . . ?
C45 C44 C43 106(2) . . ?
C44 C45 C46 106(2) . . ?
O3 C46 C45 106(2) . . ?
C12 N1 C13 118.8(16) . . ?
C12 N1 Y1 125.2(12) . . ?
C13 N1 Y1 116.0(11) . . ?
C27 N2 C26 116.3(15) . . ?
C27 N2 Y1 125.4(12) . . ?
C26 N2 Y1 117.6(11) . . ?
Si1 N3 Si2 125.4(11) . . ?
Si1 N3 Y1 128.8(9) . . ?
Si2 N3 Y1 104.3(9) . . ?
O1 C1 C2 122.8(17) . . ?
O1 C1 C11 120.9(16) . . ?
C2 C1 C11 116.4(17) . . ?
C7 C2 C1 121.6(19) . . ?
C7 C2 C3 122(2) . . ?
C1 C2 C3 116.8(16) . . ?
C2 C7 C8 122(2) . . ?
C9 C8 C7 116.3(18) . . ?
C11 C9 C8 125(2) . . ?
C11 C9 C10 124.6(19) . . ?
C8 C9 C10 110.6(19) . . ?
C9 C11 C12 120.5(18) . . ?
C9 C11 C1 118.8(18) . . ?
C12 C11 C1 120.5(17) . . ?
C4 C3 C5 108.5(17) . . ?
C4 C3 C6 109.3(17) . . ?
C5 C3 C6 106.1(16) . . ?
C4 C3 C2 113.0(16) . . ?
C5 C3 C2 110.2(17) . . ?
C6 C3 C2 109.6(16) . . ?
N1 C12 C11 131.7(18) . . ?
C19 C13 N1 121.1(16) . . ?
C19 C13 C14 120.6(16) . . ?
N1 C13 C14 118.3(17) . . ?
C15 C14 C13 115.2(19) . . ?
C16 C15 C14 125(2) . . ?
C15 C16 C17 120(2) . . ?
C19 C17 C16 120(2) . . ?
C19 C17 C18 119.7(19) . . ?
C16 C17 C18 121(2) . . ?
C13 C19 C17 119.0(17) . . ?
C13 C19 C20 116.9(16) . . ?
C17 C19 C20 124.1(18) . . ?
C26 C20 C21 122.2(18) . . ?
C26 C20 C19 117.5(18) . . ?
C21 C20 C19 120.3(17) . . ?
C20 C21 C23 116.0(19) . . ?
C20 C21 C22 124.6(19) . . ?
C23 C21 C22 119(2) . . ?
C24 C23 C21 123(2) . . ?
C25 C24 C23 117(2) . . ?
C24 C25 C26 122(2) . . ?
C20 C26 C25 119.2(18) . . ?
C20 C26 N2 121.0(17) . . ?
C25 C26 N2 119.3(18) . . ?
N2 C27 C28 129.8(18) . . ?
C29 C28 C38 121(2) . . ?
C29 C28 C27 120(2) . . ?
C38 C28 C27 119.0(18) . . ?
C28 C29 C31 115(2) . . ?
C28 C29 C30 120(2) . . ?
C31 C29 C30 124(2) . . ?
C32 C31 C29 123(2) . . ?
C33 C32 C31 121(2) . . ?
C32 C33 C38 122(2) . . ?
C32 C33 C34 117(2) . . ?
C38 C33 C34 120(2) . . ?
O2 C38 C28 121.9(18) . . ?
O2 C38 C33 120.9(19) . . ?
C28 C38 C33 117.0(19) . . ?
C33 C34 C37 116(2) . . ?
C33 C34 C35 111.9(18) . . ?
C37 C34 C35 105.1(19) . . ?
C33 C34 C36 116(2) . . ?
C37 C34 C36 102(2) . . ?
C35 C34 C36 103.7(19) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.136

#======END

data_po17_[SmL4{N(SiMe2H)}]
_database_code_CSD               211979

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         [SmL4{N(SiMe2H)}]
_chemical_formula_sum            'C57 H92 N3 O2 Si2 Sm'
_chemical_formula_weight         1057.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.1290(13)
_cell_length_b                   14.1565(17)
_cell_length_c                   19.349(2)
_cell_angle_alpha                101.030(2)
_cell_angle_beta                 101.798(3)
_cell_angle_gamma                94.828(3)
_cell_volume                     2904.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11143
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.74

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1122
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
The temperature of the crystal was controlled using the Oxford Cryosystem
Cryostream Cooler (Cosier & Glazer, 1986).
The data collection nominally covered over a hemisphere of reciprocal
space, by a combination of three sets of exposures with
different \f angles for the crystal; each 10 s exposure covered 0.3\% in \w.
The crystal-to-detector distance was 5.0 cm.  Coverage of the unique set
is over 97% complete to at least 26\% in \q.
Crystal decay was found to be negligible by by repeating the initial frames at t
data collection and analyzing the duplicate reflections.

Hydrogen atoms were added at calculated positions and refined using a
riding model.  Anisotropic displacement parameters were used for all non-H atoms
H-atoms were given isotropic displacement parameter equal to 1.2 (or 1.5 for met
atoms) times the equivalent isotropic displacement parameter of the atom
to which they are attached.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            28296
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         29.22
_reflns_number_total             13972
_reflns_number_gt                9141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1994)'
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w==1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13972
_refine_ls_number_parameters     636
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.93527(2) 1.070414(17) 0.226898(12) 0.01950(7) Uani 1 1 d . . .
Si1 Si 0.61496(11) 1.07528(10) 0.13495(7) 0.0311(3) Uani 1 1 d . . .
H1A H 0.553(4) 1.125(3) 0.087(2) 0.044(13) Uiso 1 1 d . . .
Si2 Si 0.83706(12) 1.09786(10) 0.06897(6) 0.0297(3) Uani 1 1 d . . .
H2A H 0.972(4) 1.117(3) 0.105(2) 0.037(12) Uiso 1 1 d . . .
O1 O 0.9539(2) 0.9255(2) 0.17478(15) 0.0252(7) Uani 1 1 d . . .
O2 O 0.8463(2) 1.0486(2) 0.31365(14) 0.0237(7) Uani 1 1 d . . .
N1 N 1.1719(3) 1.0486(2) 0.26865(17) 0.0184(7) Uani 1 1 d . . .
N2 N 1.0107(3) 1.2359(2) 0.32729(17) 0.0204(8) Uani 1 1 d . . .
N3 N 0.7703(3) 1.0885(2) 0.13963(17) 0.0236(8) Uani 1 1 d . . .
C1 C 1.0284(4) 0.8566(3) 0.1666(2) 0.0223(9) Uani 1 1 d . . .
C2 C 0.9837(4) 0.7560(3) 0.1466(2) 0.0247(10) Uani 1 1 d . . .
C3 C 0.8458(4) 0.7201(3) 0.1337(3) 0.0320(11) Uani 1 1 d . . .
C4 C 0.8018(4) 0.7517(3) 0.2038(3) 0.0411(13) Uani 1 1 d . . .
H4A H 0.8151 0.8227 0.2185 0.062 Uiso 1 1 calc R . .
H4B H 0.8488 0.7239 0.2419 0.062 Uiso 1 1 calc R . .
H4C H 0.7135 0.7287 0.1957 0.062 Uiso 1 1 calc R . .
C5 C 0.7730(5) 0.7622(4) 0.0730(3) 0.0520(15) Uani 1 1 d . . .
H5A H 0.7859 0.8332 0.0870 0.078 Uiso 1 1 calc R . .
H5B H 0.6846 0.7391 0.0647 0.078 Uiso 1 1 calc R . .
H5C H 0.8018 0.7412 0.0286 0.078 Uiso 1 1 calc R . .
C6 C 0.8193(4) 0.6095(3) 0.1115(3) 0.0521(15) Uani 1 1 d . . .
H6A H 0.8516 0.5867 0.0686 0.078 Uiso 1 1 calc R . .
H6B H 0.7298 0.5896 0.1005 0.078 Uiso 1 1 calc R . .
H6C H 0.8597 0.5811 0.1512 0.078 Uiso 1 1 calc R . .
C7 C 1.0714(4) 0.6911(3) 0.1406(2) 0.0275(10) Uani 1 1 d . . .
H7 H 1.0424 0.6236 0.1266 0.033 Uiso 1 1 calc R . .
C8 C 1.1985(4) 0.7193(3) 0.1537(2) 0.0246(10) Uani 1 1 d . . .
C9 C 1.2852(4) 0.6411(3) 0.1438(2) 0.0303(11) Uani 1 1 d . . .
C10 C 1.2434(5) 0.5757(4) 0.0677(3) 0.0461(14) Uani 1 1 d . . .
H10A H 1.2998 0.5267 0.0618 0.069 Uiso 1 1 calc R . .
H10B H 1.2444 0.6152 0.0314 0.069 Uiso 1 1 calc R . .
H10C H 1.1592 0.5434 0.0615 0.069 Uiso 1 1 calc R . .
C11 C 1.2814(5) 0.5776(4) 0.1989(3) 0.0497(14) Uani 1 1 d . . .
H11A H 1.3124 0.6173 0.2478 0.074 Uiso 1 1 calc R . .
H11B H 1.3334 0.5260 0.1906 0.074 Uiso 1 1 calc R . .
H11C H 1.1960 0.5488 0.1936 0.074 Uiso 1 1 calc R . .
C12 C 1.4182(4) 0.6857(4) 0.1520(3) 0.0528(15) Uani 1 1 d . . .
H12A H 1.4502 0.7234 0.2014 0.079 Uiso 1 1 calc R . .
H12B H 1.4204 0.7284 0.1178 0.079 Uiso 1 1 calc R . .
H12C H 1.4694 0.6340 0.1419 0.079 Uiso 1 1 calc R . .
C13 C 1.2387(4) 0.8173(3) 0.1748(2) 0.0254(10) Uani 1 1 d . . .
H13 H 1.3249 0.8389 0.1850 0.031 Uiso 1 1 calc R . .
C14 C 1.1563(4) 0.8856(3) 0.1814(2) 0.0216(9) Uani 1 1 d . . .
C15 C 1.2053(4) 0.9915(3) 0.2022(2) 0.0230(10) Uani 1 1 d . . .
H15A H 1.1744 1.0216 0.1609 0.028 Uiso 1 1 calc R . .
H15B H 1.2966 0.9979 0.2103 0.028 Uiso 1 1 calc R . .
C16 C 1.1471(4) 0.9870(3) 0.3198(2) 0.0259(10) Uani 1 1 d . . .
H16A H 1.2166 0.9500 0.3307 0.039 Uiso 1 1 calc R . .
H16B H 1.0710 0.9420 0.2977 0.039 Uiso 1 1 calc R . .
H16C H 1.1373 1.0283 0.3645 0.039 Uiso 1 1 calc R . .
C17 C 1.2721(4) 1.1265(3) 0.3048(2) 0.0201(9) Uani 1 1 d . . .
C18 C 1.3778(4) 1.1039(3) 0.3485(2) 0.0281(10) Uani 1 1 d . . .
H18 H 1.3833 1.0389 0.3538 0.034 Uiso 1 1 calc R . .
C19 C 1.4742(4) 1.1759(3) 0.3840(2) 0.0325(11) Uani 1 1 d . . .
H19 H 1.5470 1.1604 0.4125 0.039 Uiso 1 1 calc R . .
C20 C 1.4643(4) 1.2704(3) 0.3778(2) 0.0320(11) Uani 1 1 d . . .
H20 H 1.5292 1.3202 0.4039 0.038 Uiso 1 1 calc R . .
C21 C 1.3610(4) 1.2941(3) 0.3343(2) 0.0285(11) Uani 1 1 d . . .
C22 C 1.3517(4) 1.3985(3) 0.3318(3) 0.0416(13) Uani 1 1 d . . .
H22A H 1.3544 1.4083 0.2834 0.062 Uiso 1 1 calc R . .
H22B H 1.4210 1.4396 0.3673 0.062 Uiso 1 1 calc R . .
H22C H 1.2735 1.4159 0.3432 0.062 Uiso 1 1 calc R . .
C23 C 1.2635(4) 1.2201(3) 0.2964(2) 0.0214(9) Uani 1 1 d . . .
C24 C 1.1581(4) 1.2509(3) 0.2478(2) 0.0215(9) Uani 1 1 d . . .
C25 C 1.1801(4) 1.2752(3) 0.1837(2) 0.0277(10) Uani 1 1 d . . .
C26 C 1.2936(4) 1.2475(3) 0.1569(2) 0.0341(11) Uani 1 1 d . . .
H26A H 1.2940 1.1771 0.1502 0.051 Uiso 1 1 calc R . .
H26B H 1.3682 1.2807 0.1925 0.051 Uiso 1 1 calc R . .
H26C H 1.2922 1.2668 0.1108 0.051 Uiso 1 1 calc R . .
C27 C 1.0985(4) 1.3248(3) 0.1448(2) 0.0340(12) Uani 1 1 d . . .
H27 H 1.1141 1.3407 0.1016 0.041 Uiso 1 1 calc R . .
C28 C 0.9952(4) 1.3512(3) 0.1681(2) 0.0340(12) Uani 1 1 d . . .
H28 H 0.9427 1.3889 0.1427 0.041 Uiso 1 1 calc R . .
C29 C 0.9673(4) 1.3237(3) 0.2276(2) 0.0297(11) Uani 1 1 d . . .
H29 H 0.8930 1.3394 0.2413 0.036 Uiso 1 1 calc R . .
C30 C 1.0463(4) 1.2728(3) 0.2687(2) 0.0240(10) Uani 1 1 d . . .
C31 C 1.0968(4) 1.2692(3) 0.3986(2) 0.0348(11) Uani 1 1 d . . .
H31A H 1.1802 1.2551 0.3947 0.052 Uiso 1 1 calc R . .
H31B H 1.0694 1.2354 0.4335 0.052 Uiso 1 1 calc R . .
H31C H 1.0980 1.3393 0.4150 0.052 Uiso 1 1 calc R . .
C32 C 0.8822(4) 1.2496(3) 0.3360(2) 0.0261(10) Uani 1 1 d . . .
H32A H 0.8776 1.3199 0.3510 0.031 Uiso 1 1 calc R . .
H32B H 0.8236 1.2254 0.2886 0.031 Uiso 1 1 calc R . .
C33 C 0.8431(4) 1.1986(3) 0.3901(2) 0.0235(10) Uani 1 1 d . . .
C34 C 0.8222(4) 1.2537(3) 0.4537(2) 0.0256(10) Uani 1 1 d . . .
H34 H 0.8341 1.3225 0.4618 0.031 Uiso 1 1 calc R . .
C35 C 0.7845(4) 1.2097(3) 0.5053(2) 0.0266(10) Uani 1 1 d . . .
C36 C 0.7666(4) 1.2673(3) 0.5774(2) 0.0330(11) Uani 1 1 d . . .
C37 C 0.7581(6) 1.3730(4) 0.5768(3) 0.0679(19) Uani 1 1 d . . .
H37A H 0.7397 1.4054 0.6223 0.102 Uiso 1 1 calc R . .
H37B H 0.6921 1.3784 0.5362 0.102 Uiso 1 1 calc R . .
H37C H 0.8371 1.4038 0.5717 0.102 Uiso 1 1 calc R . .
C38 C 0.6455(5) 1.2249(5) 0.5944(3) 0.0648(18) Uani 1 1 d . . .
H38A H 0.6537 1.1597 0.6033 0.097 Uiso 1 1 calc R . .
H38B H 0.5761 1.2216 0.5532 0.097 Uiso 1 1 calc R . .
H38C H 0.6302 1.2668 0.6374 0.097 Uiso 1 1 calc R . .
C39 C 0.8751(5) 1.2589(4) 0.6380(2) 0.0425(13) Uani 1 1 d . . .
H39A H 0.8821 1.1903 0.6376 0.064 Uiso 1 1 calc R . .
H39B H 0.8607 1.2908 0.6847 0.064 Uiso 1 1 calc R . .
H39C H 0.9518 1.2904 0.6305 0.064 Uiso 1 1 calc R . .
C40 C 0.7663(4) 1.1091(3) 0.4895(2) 0.0272(10) Uani 1 1 d . . .
H40 H 0.7415 1.0777 0.5244 0.033 Uiso 1 1 calc R . .
C41 C 0.7816(4) 1.0504(3) 0.4259(2) 0.0231(10) Uani 1 1 d . . .
C42 C 0.7527(4) 0.9391(3) 0.4104(2) 0.0276(10) Uani 1 1 d . . .
C43 C 0.7017(5) 0.9038(4) 0.4703(3) 0.0465(14) Uani 1 1 d . . .
H43A H 0.6320 0.9385 0.4793 0.070 Uiso 1 1 calc R . .
H43B H 0.7670 0.9166 0.5147 0.070 Uiso 1 1 calc R . .
H43C H 0.6737 0.8340 0.4552 0.070 Uiso 1 1 calc R . .
C44 C 0.8706(4) 0.8916(3) 0.4033(3) 0.0367(12) Uani 1 1 d . . .
H44A H 0.8505 0.8208 0.3923 0.055 Uiso 1 1 calc R . .
H44B H 0.9329 0.9122 0.4489 0.055 Uiso 1 1 calc R . .
H44C H 0.9034 0.9116 0.3643 0.055 Uiso 1 1 calc R . .
C45 C 0.6528(4) 0.9048(3) 0.3404(2) 0.0351(12) Uani 1 1 d . . .
H45A H 0.6827 0.9245 0.3003 0.053 Uiso 1 1 calc R . .
H45B H 0.5776 0.9341 0.3458 0.053 Uiso 1 1 calc R . .
H45C H 0.6342 0.8340 0.3302 0.053 Uiso 1 1 calc R . .
C46 C 0.8241(4) 1.0983(3) 0.3752(2) 0.0224(9) Uani 1 1 d . . .
C47 C 0.5787(4) 1.1311(4) 0.2217(3) 0.0396(12) Uani 1 1 d . . .
H47A H 0.6260 1.1051 0.2607 0.059 Uiso 1 1 calc R . .
H47B H 0.4900 1.1161 0.2187 0.059 Uiso 1 1 calc R . .
H47C H 0.6010 1.2016 0.2314 0.059 Uiso 1 1 calc R . .
C48 C 0.5449(5) 0.9458(4) 0.1128(3) 0.0549(15) Uani 1 1 d . . .
H48A H 0.5584 0.9139 0.0659 0.082 Uiso 1 1 calc R . .
H48B H 0.4558 0.9425 0.1105 0.082 Uiso 1 1 calc R . .
H48C H 0.5836 0.9130 0.1502 0.082 Uiso 1 1 calc R . .
C49 C 0.7984(5) 1.2000(4) 0.0238(3) 0.0478(14) Uani 1 1 d . . .
H49A H 0.7175 1.1819 -0.0100 0.072 Uiso 1 1 calc R . .
H49B H 0.8617 1.2141 -0.0027 0.072 Uiso 1 1 calc R . .
H49C H 0.7957 1.2578 0.0603 0.072 Uiso 1 1 calc R . .
C50 C 0.8196(5) 0.9866(4) -0.0031(2) 0.0464(14) Uani 1 1 d . . .
H50A H 0.8480 0.9330 0.0187 0.070 Uiso 1 1 calc R . .
H50B H 0.8694 0.9986 -0.0376 0.070 Uiso 1 1 calc R . .
H50C H 0.7324 0.9695 -0.0283 0.070 Uiso 1 1 calc R . .
C51 C 0.8673(12) 0.5533(9) 0.4251(7) 0.0903(14) Uani 0.544(8) 1 d PU A 1
H51A H 0.8981 0.5014 0.3948 0.135 Uiso 0.544(8) 1 calc PR A 1
H51B H 0.9097 0.5599 0.4758 0.135 Uiso 0.544(8) 1 calc PR A 1
H51C H 0.8834 0.6145 0.4100 0.135 Uiso 0.544(8) 1 calc PR A 1
C52 C 0.7252(13) 0.5277(12) 0.4167(8) 0.0895(12) Uani 0.544(8) 1 d PU A 1
H52A H 0.6947 0.5693 0.4550 0.107 Uiso 0.544(8) 1 calc PR A 1
H52B H 0.7031 0.4586 0.4172 0.107 Uiso 0.544(8) 1 calc PR A 1
C51A C 0.6596(14) 0.5944(12) 0.4537(9) 0.0901(13) Uani 0.456(8) 1 d PU A 2
H51D H 0.5740 0.5771 0.4257 0.135 Uiso 0.456(8) 1 calc PR A 2
H51E H 0.6737 0.6638 0.4763 0.135 Uiso 0.456(8) 1 calc PR A 2
H51F H 0.6744 0.5565 0.4913 0.135 Uiso 0.456(8) 1 calc PR A 2
C52A C 0.7416(17) 0.5741(14) 0.4073(10) 0.0896(12) Uani 0.456(8) 1 d PU A 2
H52C H 0.7845 0.5181 0.4175 0.107 Uiso 0.456(8) 1 calc PR A 2
H52D H 0.8048 0.6309 0.4148 0.107 Uiso 0.456(8) 1 calc PR A 2
C53 C 0.6691(7) 0.5520(5) 0.3331(4) 0.0886(11) Uani 1 1 d U . .
H53A H 0.5799 0.5586 0.3270 0.106 Uiso 1 1 calc R A 1
H53B H 0.7129 0.6141 0.3296 0.106 Uiso 1 1 calc R A 1
C54 C 0.6871(7) 0.4726(5) 0.2752(4) 0.0863(10) Uani 1 1 d U A .
H54A H 0.7748 0.4816 0.2719 0.104 Uiso 1 1 calc R . .
H54B H 0.6726 0.4105 0.2903 0.104 Uiso 1 1 calc R . .
C55 C 0.6093(7) 0.4635(5) 0.2023(4) 0.0844(10) Uani 1 1 d U . .
H55A H 0.5219 0.4543 0.2061 0.101 Uiso 1 1 calc R A .
H55B H 0.6229 0.5265 0.1882 0.101 Uiso 1 1 calc R . .
C56 C 0.6238(6) 0.3878(5) 0.1430(4) 0.0840(11) Uani 1 1 d U A .
H56A H 0.6113 0.3245 0.1568 0.101 Uiso 1 1 calc R . .
H56B H 0.7104 0.3975 0.1378 0.101 Uiso 1 1 calc R . .
C57 C 0.5408(6) 0.3815(5) 0.0713(4) 0.0828(13) Uani 1 1 d U . .
H57A H 0.4545 0.3693 0.0747 0.124 Uiso 1 1 calc R A .
H57B H 0.5592 0.3282 0.0360 0.124 Uiso 1 1 calc R . .
H57C H 0.5539 0.4427 0.0556 0.124 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sm1 0.01910(12) 0.02593(12) 0.01212(11) 0.00148(8) 0.00268(8) 0.00337(8)
Si1 0.0214(7) 0.0477(8) 0.0240(7) 0.0109(6) 0.0014(6) 0.0056(6)
Si2 0.0312(7) 0.0436(8) 0.0150(6) 0.0082(6) 0.0051(6) 0.0043(6)
O1 0.0235(16) 0.0265(16) 0.0228(17) 0.0016(13) 0.0012(13) 0.0049(13)
O2 0.0277(16) 0.0314(17) 0.0119(15) 0.0010(13) 0.0081(13) 0.0026(13)
N1 0.0222(18) 0.0187(18) 0.0130(17) 0.0033(14) 0.0022(15) 0.0003(14)
N2 0.0187(18) 0.0248(19) 0.0172(18) 0.0024(15) 0.0045(15) 0.0042(15)
N3 0.0222(19) 0.035(2) 0.0117(18) 0.0032(16) 0.0028(15) 0.0034(16)
C1 0.029(2) 0.024(2) 0.012(2) 0.0013(18) 0.0032(18) 0.0018(19)
C2 0.028(2) 0.026(2) 0.017(2) -0.0004(19) 0.0045(19) -0.001(2)
C3 0.025(2) 0.028(3) 0.036(3) -0.004(2) 0.006(2) -0.006(2)
C4 0.038(3) 0.039(3) 0.045(3) 0.002(2) 0.018(3) -0.003(2)
C5 0.039(3) 0.068(4) 0.034(3) -0.004(3) -0.006(3) -0.003(3)
C6 0.032(3) 0.043(3) 0.071(4) -0.011(3) 0.017(3) -0.011(2)
C7 0.039(3) 0.021(2) 0.020(2) 0.0016(19) 0.007(2) 0.001(2)
C8 0.034(3) 0.023(2) 0.018(2) 0.0065(19) 0.007(2) 0.008(2)
C9 0.036(3) 0.022(2) 0.035(3) 0.004(2) 0.012(2) 0.009(2)
C10 0.063(4) 0.044(3) 0.036(3) -0.002(3) 0.022(3) 0.027(3)
C11 0.068(4) 0.040(3) 0.047(3) 0.014(3) 0.017(3) 0.022(3)
C12 0.036(3) 0.045(3) 0.083(5) 0.012(3) 0.023(3) 0.020(3)
C13 0.023(2) 0.030(3) 0.021(2) 0.000(2) 0.0051(19) 0.003(2)
C14 0.028(2) 0.020(2) 0.016(2) -0.0007(18) 0.0078(19) 0.0004(19)
C15 0.029(2) 0.022(2) 0.019(2) 0.0014(18) 0.0089(19) 0.0007(19)
C16 0.024(2) 0.037(3) 0.017(2) 0.011(2) 0.0027(19) 0.000(2)
C17 0.020(2) 0.026(2) 0.014(2) 0.0006(18) 0.0061(18) 0.0022(18)
C18 0.027(3) 0.031(3) 0.026(3) 0.006(2) 0.003(2) 0.010(2)
C19 0.020(2) 0.049(3) 0.025(3) 0.004(2) 0.000(2) 0.003(2)
C20 0.024(3) 0.039(3) 0.025(3) -0.005(2) 0.002(2) -0.004(2)
C21 0.027(3) 0.030(3) 0.027(3) 0.000(2) 0.010(2) -0.003(2)
C22 0.036(3) 0.028(3) 0.050(3) -0.004(2) 0.001(2) -0.007(2)
C23 0.024(2) 0.025(2) 0.014(2) 0.0009(18) 0.0069(18) 0.0034(19)
C24 0.021(2) 0.020(2) 0.023(2) 0.0045(18) 0.0029(18) -0.0013(18)
C25 0.028(2) 0.030(3) 0.027(3) 0.010(2) 0.006(2) -0.001(2)
C26 0.037(3) 0.040(3) 0.029(3) 0.010(2) 0.014(2) 0.004(2)
C27 0.039(3) 0.037(3) 0.028(3) 0.018(2) 0.006(2) -0.003(2)
C28 0.035(3) 0.036(3) 0.035(3) 0.021(2) 0.004(2) 0.006(2)
C29 0.023(2) 0.033(3) 0.035(3) 0.011(2) 0.007(2) 0.005(2)
C30 0.029(2) 0.020(2) 0.024(2) 0.0060(19) 0.009(2) -0.0008(19)
C31 0.028(3) 0.049(3) 0.022(3) 0.001(2) 0.001(2) 0.003(2)
C32 0.022(2) 0.029(2) 0.029(3) 0.005(2) 0.009(2) 0.0068(19)
C33 0.020(2) 0.031(3) 0.021(2) 0.005(2) 0.0066(19) 0.0090(19)
C34 0.024(2) 0.027(2) 0.023(2) -0.002(2) 0.0032(19) 0.0086(19)
C35 0.023(2) 0.039(3) 0.016(2) 0.000(2) 0.0028(19) 0.012(2)
C36 0.041(3) 0.042(3) 0.016(2) -0.003(2) 0.008(2) 0.016(2)
C37 0.129(6) 0.053(4) 0.029(3) 0.004(3) 0.028(4) 0.043(4)
C38 0.048(4) 0.098(5) 0.043(4) -0.014(3) 0.023(3) 0.013(3)
C39 0.053(3) 0.050(3) 0.023(3) 0.003(2) 0.009(2) 0.008(3)
C40 0.026(2) 0.041(3) 0.015(2) 0.007(2) 0.0060(19) 0.008(2)
C41 0.024(2) 0.033(3) 0.014(2) 0.0047(19) 0.0042(18) 0.0083(19)
C42 0.032(3) 0.034(3) 0.018(2) 0.006(2) 0.008(2) 0.004(2)
C43 0.071(4) 0.042(3) 0.028(3) 0.009(2) 0.017(3) -0.007(3)
C44 0.041(3) 0.038(3) 0.033(3) 0.010(2) 0.008(2) 0.010(2)
C45 0.034(3) 0.040(3) 0.026(3) 0.000(2) 0.004(2) -0.004(2)
C46 0.019(2) 0.029(2) 0.017(2) 0.0024(19) 0.0034(18) 0.0021(19)
C47 0.025(3) 0.057(3) 0.039(3) 0.008(3) 0.012(2) 0.009(2)
C48 0.036(3) 0.064(4) 0.058(4) 0.004(3) 0.009(3) -0.002(3)
C49 0.055(3) 0.058(4) 0.029(3) 0.016(3) 0.001(3) 0.005(3)
C50 0.053(3) 0.063(4) 0.019(3) 0.001(2) 0.007(2) 0.003(3)
C51 0.0890(17) 0.091(2) 0.0900(19) 0.0182(17) 0.0195(14) 0.0120(17)
C52 0.0890(16) 0.0903(17) 0.0893(15) 0.0187(12) 0.0203(12) 0.0123(13)
C51A 0.0892(19) 0.091(2) 0.0895(17) 0.0176(17) 0.0203(14) 0.0122(17)
C52A 0.0886(14) 0.0905(14) 0.0898(14) 0.0192(9) 0.0205(9) 0.0121(9)
C53 0.0869(15) 0.0904(15) 0.0897(14) 0.0201(11) 0.0214(11) 0.0122(12)
C54 0.0844(16) 0.0890(16) 0.0883(14) 0.0223(12) 0.0222(13) 0.0121(14)
C55 0.0826(17) 0.0880(17) 0.0871(15) 0.0244(14) 0.0240(14) 0.0111(15)
C56 0.0819(19) 0.0878(19) 0.0867(16) 0.0249(15) 0.0236(16) 0.0103(17)
C57 0.079(2) 0.090(2) 0.0855(18) 0.0267(19) 0.026(2) 0.008(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.152(3) . ?
Sm1 O2 2.173(3) . ?
Sm1 N3 2.294(3) . ?
Sm1 N1 2.654(3) . ?
Sm1 N2 2.688(3) . ?
Sm1 C30 2.915(4) . ?
Sm1 Si2 3.1374(12) . ?
Si1 N3 1.705(3) . ?
Si1 C47 1.851(5) . ?
Si1 C48 1.863(5) . ?
Si2 N3 1.705(3) . ?
Si2 C50 1.860(5) . ?
Si2 C49 1.865(5) . ?
O1 C1 1.339(5) . ?
O2 C46 1.342(5) . ?
N1 C17 1.459(5) . ?
N1 C16 1.489(5) . ?
N1 C15 1.514(5) . ?
N2 C30 1.446(5) . ?
N2 C31 1.476(5) . ?
N2 C32 1.498(5) . ?
C1 C14 1.403(6) . ?
C1 C2 1.420(5) . ?
C2 C7 1.402(6) . ?
C2 C3 1.530(6) . ?
C3 C6 1.529(6) . ?
C3 C5 1.533(6) . ?
C3 C4 1.535(6) . ?
C7 C8 1.395(6) . ?
C8 C13 1.376(6) . ?
C8 C9 1.539(6) . ?
C9 C12 1.524(6) . ?
C9 C11 1.524(6) . ?
C9 C10 1.538(6) . ?
C13 C14 1.394(6) . ?
C14 C15 1.500(5) . ?
C17 C23 1.375(5) . ?
C17 C18 1.401(6) . ?
C18 C19 1.382(6) . ?
C19 C20 1.377(6) . ?
C20 C21 1.386(6) . ?
C21 C23 1.414(6) . ?
C21 C22 1.500(6) . ?
C23 C24 1.497(6) . ?
C24 C25 1.411(5) . ?
C24 C30 1.425(6) . ?
C25 C27 1.383(6) . ?
C25 C26 1.513(6) . ?
C27 C28 1.374(6) . ?
C28 C29 1.368(6) . ?
C29 C30 1.402(6) . ?
C32 C33 1.494(5) . ?
C33 C46 1.382(6) . ?
C33 C34 1.400(6) . ?
C34 C35 1.388(6) . ?
C35 C40 1.387(6) . ?
C35 C36 1.534(6) . ?
C36 C37 1.509(7) . ?
C36 C39 1.532(6) . ?
C36 C38 1.550(7) . ?
C40 C41 1.397(5) . ?
C41 C46 1.427(5) . ?
C41 C42 1.540(6) . ?
C42 C45 1.532(6) . ?
C42 C43 1.536(6) . ?
C42 C44 1.542(6) . ?
C51 C52 1.561(19) . ?
C52 C53 1.721(16) . ?
C51A C52A 1.42(2) . ?
C52A C53 1.456(18) . ?
C53 C54 1.485(9) . ?
C54 C55 1.471(9) . ?
C55 C56 1.460(9) . ?
C56 C57 1.484(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 103.71(10) . . ?
O1 Sm1 N3 95.16(11) . . ?
O2 Sm1 N3 101.75(11) . . ?
O1 Sm1 N1 73.82(10) . . ?
O2 Sm1 N1 107.23(10) . . ?
N3 Sm1 N1 150.67(11) . . ?
O1 Sm1 N2 153.54(10) . . ?
O2 Sm1 N2 76.22(10) . . ?
N3 Sm1 N2 110.88(11) . . ?
N1 Sm1 N2 80.90(10) . . ?
O1 Sm1 C30 145.67(11) . . ?
O2 Sm1 C30 104.74(11) . . ?
N3 Sm1 C30 97.46(12) . . ?
N1 Sm1 C30 79.69(11) . . ?
N2 Sm1 C30 29.56(10) . . ?
O1 Sm1 Si2 84.54(8) . . ?
O2 Sm1 Si2 133.72(8) . . ?
N3 Sm1 Si2 32.06(8) . . ?
N1 Sm1 Si2 118.68(7) . . ?
N2 Sm1 Si2 115.06(7) . . ?
C30 Sm1 Si2 89.48(9) . . ?
N3 Si1 C47 111.68(19) . . ?
N3 Si1 C48 112.9(2) . . ?
C47 Si1 C48 106.5(2) . . ?
N3 Si2 C50 116.9(2) . . ?
N3 Si2 C49 116.0(2) . . ?
C50 Si2 C49 107.5(2) . . ?
N3 Si2 Sm1 45.59(11) . . ?
C50 Si2 Sm1 115.05(17) . . ?
C49 Si2 Sm1 137.28(17) . . ?
C1 O1 Sm1 147.1(3) . . ?
C46 O2 Sm1 140.4(2) . . ?
C17 N1 C16 110.1(3) . . ?
C17 N1 C15 108.9(3) . . ?
C16 N1 C15 112.7(3) . . ?
C17 N1 Sm1 125.6(2) . . ?
C16 N1 Sm1 93.4(2) . . ?
C15 N1 Sm1 105.3(2) . . ?
C30 N2 C31 115.6(3) . . ?
C30 N2 C32 115.0(3) . . ?
C31 N2 C32 108.5(3) . . ?
C30 N2 Sm1 83.9(2) . . ?
C31 N2 Sm1 138.2(3) . . ?
C32 N2 Sm1 93.4(2) . . ?
Si2 N3 Si1 125.1(2) . . ?
Si2 N3 Sm1 102.34(16) . . ?
Si1 N3 Sm1 131.66(17) . . ?
O1 C1 C14 118.1(4) . . ?
O1 C1 C2 122.8(4) . . ?
C14 C1 C2 119.0(4) . . ?
C7 C2 C1 117.3(4) . . ?
C7 C2 C3 121.5(4) . . ?
C1 C2 C3 121.2(4) . . ?
C6 C3 C2 111.9(4) . . ?
C6 C3 C5 108.1(4) . . ?
C2 C3 C5 109.5(4) . . ?
C6 C3 C4 107.6(4) . . ?
C2 C3 C4 109.3(4) . . ?
C5 C3 C4 110.4(4) . . ?
C8 C7 C2 124.1(4) . . ?
C13 C8 C7 117.0(4) . . ?
C13 C8 C9 123.8(4) . . ?
C7 C8 C9 119.2(4) . . ?
C12 C9 C11 109.4(4) . . ?
C12 C9 C10 107.4(4) . . ?
C11 C9 C10 108.1(4) . . ?
C12 C9 C8 111.7(4) . . ?
C11 C9 C8 109.9(4) . . ?
C10 C9 C8 110.2(4) . . ?
C8 C13 C14 121.7(4) . . ?
C13 C14 C1 120.9(4) . . ?
C13 C14 C15 119.3(4) . . ?
C1 C14 C15 119.8(4) . . ?
C14 C15 N1 115.9(3) . . ?
C23 C17 C18 120.5(4) . . ?
C23 C17 N1 121.0(4) . . ?
C18 C17 N1 118.5(4) . . ?
C19 C18 C17 120.1(4) . . ?
C20 C19 C18 119.7(4) . . ?
C19 C20 C21 121.1(4) . . ?
C20 C21 C23 119.4(4) . . ?
C20 C21 C22 119.2(4) . . ?
C23 C21 C22 121.3(4) . . ?
C17 C23 C21 119.2(4) . . ?
C17 C23 C24 124.7(4) . . ?
C21 C23 C24 116.0(4) . . ?
C25 C24 C30 118.5(4) . . ?
C25 C24 C23 117.4(4) . . ?
C30 C24 C23 123.2(4) . . ?
C27 C25 C24 120.5(4) . . ?
C27 C25 C26 119.3(4) . . ?
C24 C25 C26 120.2(4) . . ?
C28 C27 C25 120.5(4) . . ?
C29 C28 C27 120.5(4) . . ?
C28 C29 C30 121.3(4) . . ?
C29 C30 C24 118.6(4) . . ?
C29 C30 N2 120.9(4) . . ?
C24 C30 N2 120.3(4) . . ?
C29 C30 Sm1 106.3(3) . . ?
C24 C30 Sm1 93.1(2) . . ?
N2 C30 Sm1 66.50(19) . . ?
C33 C32 N2 113.2(3) . . ?
C46 C33 C34 121.5(4) . . ?
C46 C33 C32 119.4(4) . . ?
C34 C33 C32 119.0(4) . . ?
C35 C34 C33 121.2(4) . . ?
C40 C35 C34 116.4(4) . . ?
C40 C35 C36 120.7(4) . . ?
C34 C35 C36 122.9(4) . . ?
C37 C36 C39 109.4(4) . . ?
C37 C36 C35 112.5(4) . . ?
C39 C36 C35 109.0(4) . . ?
C37 C36 C38 107.4(4) . . ?
C39 C36 C38 108.1(4) . . ?
C35 C36 C38 110.4(4) . . ?
C35 C40 C41 124.9(4) . . ?
C40 C41 C46 117.0(4) . . ?
C40 C41 C42 121.8(4) . . ?
C46 C41 C42 121.2(4) . . ?
C45 C42 C43 106.9(4) . . ?
C45 C42 C41 109.2(3) . . ?
C43 C42 C41 112.2(4) . . ?
C45 C42 C44 110.1(4) . . ?
C43 C42 C44 108.1(4) . . ?
C41 C42 C44 110.3(4) . . ?
O2 C46 C33 119.3(4) . . ?
O2 C46 C41 121.8(4) . . ?
C33 C46 C41 118.9(4) . . ?
C51 C52 C53 100.9(10) . . ?
C51A C52A C53 107.9(14) . . ?
C52A C53 C54 124.5(10) . . ?
C52A C53 C52 25.0(8) . . ?
C54 C53 C52 110.3(7) . . ?
C55 C54 C53 117.3(6) . . ?
C56 C55 C54 119.8(6) . . ?
C55 C56 C57 117.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        29.22
_diffrn_measured_fraction_theta_full 0.885
_refine_diff_density_max         1.163
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.126
#======END