Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Cloke, F.G.N.'
'Elvidge, Benjamin R.'
'Hitchcock, Peter B.'
'Lamarche, Vanessa M.E.'

_publ_contact_author_name     	'Prof F.G.N. Cloke'  
_publ_contact_author_address 
;
CPES
University of Sussex
Falmer
Brighton
East Sussex
BN1 9QJ
UNITED KINGDOM
;

_publ_contact_author_email       'F.G.CLOKE@SUSSEX.AC.UK'

_publ_section_title		
;
Yttrium Iodide and Bis-trimethylsilyl-methyl Complexes of the 
Chelating Diamide [ArN(CH2)3NAr]2- (Ar = 2,6-iPr2C6H3)
; 

data_jan899 

_database_code_CSD	184124


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             
'[YI(thf)2(C6H3iPr2NCH2CH2CH2NC6H3iPr2)]' 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C35 H56 I N2 O2 Y' 
_chemical_formula_weight          752.63 

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' 
'I'  'I'  -0.4742   1.8119 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Y'  'Y'  -2.7962   3.5667 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 

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

_cell_length_a                    9.031(5) 
_cell_length_b                    21.883(7) 
_cell_length_c                    18.653(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.93(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      3642(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       7 
_cell_measurement_theta_max       10 

_exptl_crystal_description        block 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.373 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1552 
_exptl_absorpt_coefficient_mu     2.479 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.78 
_exptl_absorpt_correction_T_max   1.00 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        \w--2\q 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          2 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   120 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             5393 
_diffrn_reflns_av_R_equivalents   0.0358 
_diffrn_reflns_av_sigmaI/netI     0.0857 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.16 
_diffrn_reflns_theta_max          22.98 
_reflns_number_total              5033 
_reflns_number_gt                 3523 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Enraf-Nonius CAD4' 
_computing_cell_refinement        'Enraf-Nonius CAD4' 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'CAMERON (Watkin and Pearce,1993)' 
_computing_publication_material   SHELXL-93 

_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^)+(0.0307P)^2^+1.6778P] 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          5033 
_refine_ls_number_parameters      370 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0875 
_refine_ls_R_factor_gt            0.0480 
_refine_ls_wR_factor_ref          0.0992 
_refine_ls_wR_factor_gt           0.0870 
_refine_ls_goodness_of_fit_ref    1.023 
_refine_ls_restrained_S_all       1.023 
_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 
Y Y -0.08128(7) 0.37301(3) 0.84737(3) 0.02096(17) Uani 1 1 d . . . 
I I 0.21715(5) 0.42311(2) 0.91443(3) 0.04117(17) Uani 1 1 d . . . 
O1 O -0.1847(5) 0.36295(19) 0.9590(2) 0.0360(12) Uani 1 1 d . . . 
O2 O -0.2311(5) 0.4608(2) 0.8553(2) 0.0399(12) Uani 1 1 d . . . 
N1 N -0.0839(5) 0.2741(2) 0.8396(2) 0.0222(12) Uani 1 1 d . . . 
N2 N -0.0993(5) 0.3871(2) 0.7309(3) 0.0216(12) Uani 1 1 d . . . 
C1 C -0.0169(7) 0.2489(3) 0.7785(3) 0.0289(16) Uani 1 1 d . . . 
H1A H -0.0977 0.2317 0.7422 0.035 Uiso 1 1 calc R . . 
H1B H 0.0516 0.2151 0.7967 0.035 Uiso 1 1 calc R . . 
C2 C 0.0697(7) 0.2959(3) 0.7414(3) 0.0268(16) Uani 1 1 d . . . 
H2A H 0.1355 0.2737 0.7125 0.032 Uiso 1 1 calc R . . 
H2B H 0.1354 0.3189 0.7795 0.032 Uiso 1 1 calc R . . 
C3 C -0.0219(7) 0.3421(3) 0.6917(3) 0.0260(16) Uani 1 1 d . . . 
H3A H 0.0456 0.3639 0.6633 0.031 Uiso 1 1 calc R . . 
H3B H -0.0971 0.3198 0.6570 0.031 Uiso 1 1 calc R . . 
C4 C -0.1295(7) 0.2269(3) 0.8840(3) 0.0221(14) Uani 1 1 d . . . 
C5 C -0.0323(7) 0.2069(3) 0.9458(3) 0.0296(16) Uani 1 1 d . . . 
C6 C -0.0799(8) 0.1632(3) 0.9906(4) 0.0379(18) Uani 1 1 d . . . 
H6 H -0.0139 0.1505 1.0327 0.045 Uiso 1 1 calc R . . 
C7 C -0.2208(8) 0.1376(3) 0.9758(4) 0.0369(18) Uani 1 1 d . . . 
H7 H -0.2523 0.1079 1.0073 0.044 Uiso 1 1 calc R . . 
C8 C -0.3147(7) 0.1559(3) 0.9145(4) 0.0294(16) Uani 1 1 d . . . 
H8 H -0.4114 0.1379 0.9038 0.035 Uiso 1 1 calc R . . 
C9 C -0.2731(7) 0.1998(3) 0.8676(3) 0.0250(15) Uani 1 1 d . . . 
C10 C 0.1282(8) 0.2323(3) 0.9650(4) 0.0404(19) Uani 1 1 d . . . 
H10 H 0.1417 0.2646 0.9286 0.048 Uiso 1 1 calc R . . 
C11 C 0.1540(8) 0.2619(4) 1.0403(4) 0.055(2) Uani 1 1 d . . . 
H11A H 0.2567 0.2777 1.0506 0.082 Uiso 1 1 calc R . . 
H11B H 0.1389 0.2314 1.0770 0.082 Uiso 1 1 calc R . . 
H11C H 0.0830 0.2956 1.0416 0.082 Uiso 1 1 calc R . . 
C12 C 0.2456(8) 0.1822(4) 0.9602(4) 0.056(2) Uani 1 1 d . . . 
H12A H 0.3464 0.1995 0.9726 0.084 Uiso 1 1 calc R . . 
H12B H 0.2328 0.1658 0.9107 0.084 Uiso 1 1 calc R . . 
H12C H 0.2325 0.1492 0.9943 0.084 Uiso 1 1 calc R . . 
C13 C -0.3814(7) 0.2180(3) 0.7997(3) 0.0323(17) Uani 1 1 d . . . 
H13 H -0.3381 0.2537 0.7767 0.039 Uiso 1 1 calc R . . 
C14 C -0.5362(8) 0.2358(4) 0.8157(4) 0.064(3) Uani 1 1 d . . . 
H14A H -0.5997 0.2480 0.7706 0.097 Uiso 1 1 calc R . . 
H14B H -0.5266 0.2700 0.8501 0.097 Uiso 1 1 calc R . . 
H14C H -0.5816 0.2008 0.8369 0.097 Uiso 1 1 calc R . . 
C15 C -0.3991(8) 0.1653(3) 0.7456(4) 0.048(2) Uani 1 1 d . . . 
H15A H -0.4655 0.1778 0.7014 0.072 Uiso 1 1 calc R . . 
H15B H -0.4423 0.1300 0.7671 0.072 Uiso 1 1 calc R . . 
H15C H -0.3007 0.1543 0.7335 0.072 Uiso 1 1 calc R . . 
C16 C -0.1814(6) 0.4294(3) 0.6815(3) 0.0215(14) Uani 1 1 d . . . 
C17 C -0.1105(7) 0.4783(3) 0.6519(3) 0.0257(15) Uani 1 1 d . . . 
C18 C -0.1938(7) 0.5193(3) 0.6053(4) 0.0352(18) Uani 1 1 d . . . 
H18 H -0.1443 0.5523 0.5858 0.042 Uiso 1 1 calc R . . 
C19 C -0.3452(8) 0.5133(3) 0.5867(4) 0.0412(19) Uani 1 1 d . . . 
H19 H -0.4011 0.5419 0.5550 0.049 Uiso 1 1 calc R . . 
C20 C -0.4150(7) 0.4654(3) 0.6145(4) 0.0352(18) Uani 1 1 d . . . 
H20 H -0.5203 0.4610 0.6008 0.042 Uiso 1 1 calc R . . 
C21 C -0.3395(7) 0.4229(3) 0.6618(3) 0.0288(16) Uani 1 1 d . . . 
C22 C 0.0581(7) 0.4894(3) 0.6694(3) 0.0336(18) Uani 1 1 d . . . 
H22 H 0.1017 0.4566 0.7036 0.040 Uiso 1 1 calc R . . 
C23 C 0.1314(7) 0.4845(3) 0.6012(4) 0.0421(19) Uani 1 1 d . . . 
H23A H 0.1054 0.4452 0.5775 0.063 Uiso 1 1 calc R . . 
H23B H 0.2405 0.4875 0.6145 0.063 Uiso 1 1 calc R . . 
H23C H 0.0954 0.5178 0.5679 0.063 Uiso 1 1 calc R . . 
C24 C 0.0988(9) 0.5505(3) 0.7056(4) 0.061(2) Uani 1 1 d . . . 
H24A H 0.0537 0.5536 0.7499 0.091 Uiso 1 1 calc R . . 
H24B H 0.0611 0.5836 0.6723 0.091 Uiso 1 1 calc R . . 
H24C H 0.2081 0.5537 0.7178 0.091 Uiso 1 1 calc R . . 
C25 C -0.4238(7) 0.3695(3) 0.6881(4) 0.0387(18) Uani 1 1 d . . . 
H25 H -0.3636 0.3545 0.7342 0.046 Uiso 1 1 calc R . . 
C26 C -0.5798(9) 0.3864(4) 0.7048(5) 0.078(3) Uani 1 1 d . . . 
H26A H -0.6274 0.3500 0.7218 0.117 Uiso 1 1 calc R . . 
H26B H -0.6415 0.4020 0.6608 0.117 Uiso 1 1 calc R . . 
H26C H -0.5702 0.4178 0.7427 0.117 Uiso 1 1 calc R . . 
C27 C -0.4364(9) 0.3174(3) 0.6343(4) 0.065(3) Uani 1 1 d . . . 
H27A H -0.4913 0.2835 0.6523 0.097 Uiso 1 1 calc R . . 
H27B H -0.3359 0.3036 0.6283 0.097 Uiso 1 1 calc R . . 
H27C H -0.4903 0.3313 0.5875 0.097 Uiso 1 1 calc R . . 
C28 C -0.1281(9) 0.4008(4) 1.0219(4) 0.048(2) Uani 1 1 d . . . 
H28A H -0.1508 0.4444 1.0112 0.058 Uiso 1 1 calc R . . 
H28B H -0.0182 0.3960 1.0349 0.058 Uiso 1 1 calc R . . 
C29 C -0.2046(11) 0.3796(5) 1.0823(4) 0.077(3) Uani 1 1 d . . . 
H29A H -0.1412 0.3502 1.1137 0.092 Uiso 1 1 calc R . . 
H29B H -0.2289 0.4144 1.1122 0.092 Uiso 1 1 calc R . . 
C30 C -0.3429(13) 0.3497(5) 1.0456(5) 0.109(4) Uani 1 1 d . . . 
H30A H -0.3732 0.3163 1.0760 0.130 Uiso 1 1 calc R . . 
H30B H -0.4258 0.3796 1.0363 0.130 Uiso 1 1 calc R . . 
C31 C -0.3075(10) 0.3255(4) 0.9773(4) 0.066(3) Uani 1 1 d . . . 
H31A H -0.3959 0.3284 0.9387 0.079 Uiso 1 1 calc R . . 
H31B H -0.2766 0.2822 0.9830 0.079 Uiso 1 1 calc R . . 
C32 C -0.1775(9) 0.5189(3) 0.8358(4) 0.055(2) Uani 1 1 d . . . 
H32A H -0.1463 0.5167 0.7872 0.066 Uiso 1 1 calc R . . 
H32B H -0.0902 0.5316 0.8714 0.066 Uiso 1 1 calc R . . 
C33 C -0.2978(12) 0.5616(5) 0.8350(9) 0.157(7) Uani 1 1 d . . . 
H33A H -0.2732 0.5913 0.8752 0.188 Uiso 1 1 calc R . . 
H33B H -0.3128 0.5845 0.7886 0.188 Uiso 1 1 calc R . . 
C34 C -0.4318(11) 0.5292(4) 0.8431(6) 0.086(3) Uani 1 1 d . . . 
H34A H -0.4978 0.5250 0.7958 0.103 Uiso 1 1 calc R . . 
H34B H -0.4875 0.5508 0.8772 0.103 Uiso 1 1 calc R . . 
C35 C -0.3814(9) 0.4687(4) 0.8721(5) 0.067(3) Uani 1 1 d . . . 
H35A H -0.3807 0.4671 0.9252 0.081 Uiso 1 1 calc R . . 
H35B H -0.4486 0.4362 0.8489 0.081 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 
Y 0.0210(3) 0.0205(3) 0.0213(3) 0.0003(3) 0.0030(3) 0.0002(3) 
I 0.0287(3) 0.0437(3) 0.0486(3) -0.0100(3) -0.0017(2) -0.0082(2) 
O1 0.053(3) 0.029(3) 0.031(3) -0.004(2) 0.020(2) -0.001(2) 
O2 0.040(3) 0.035(3) 0.049(3) 0.008(2) 0.020(2) 0.014(2) 
N1 0.023(3) 0.022(3) 0.021(3) 0.004(3) 0.001(2) 0.004(2) 
N2 0.017(3) 0.022(3) 0.026(3) 0.004(2) 0.004(2) 0.002(2) 
C1 0.038(4) 0.023(4) 0.027(4) 0.001(3) 0.008(3) 0.006(3) 
C2 0.022(4) 0.029(4) 0.029(4) -0.001(3) 0.006(3) 0.003(3) 
C3 0.019(3) 0.034(4) 0.025(4) 0.002(3) 0.006(3) -0.002(3) 
C4 0.030(4) 0.017(4) 0.020(4) 0.001(3) 0.008(3) 0.002(3) 
C5 0.042(4) 0.022(4) 0.024(4) 0.004(3) 0.004(3) -0.002(3) 
C6 0.050(5) 0.038(5) 0.026(4) 0.005(4) 0.006(4) 0.003(4) 
C7 0.055(5) 0.029(4) 0.032(4) 0.006(3) 0.025(4) -0.005(4) 
C8 0.022(4) 0.025(4) 0.044(4) 0.003(3) 0.015(4) -0.005(3) 
C9 0.032(4) 0.020(4) 0.025(4) 0.001(3) 0.013(3) 0.003(3) 
C10 0.047(5) 0.029(4) 0.039(4) 0.016(4) -0.011(4) -0.010(4) 
C11 0.053(5) 0.051(5) 0.053(5) -0.015(4) -0.011(4) 0.003(4) 
C12 0.040(5) 0.070(6) 0.057(5) -0.011(5) 0.007(4) -0.007(4) 
C13 0.029(4) 0.029(4) 0.038(4) 0.005(3) 0.001(3) -0.001(3) 
C14 0.034(5) 0.089(7) 0.070(6) 0.006(5) 0.009(4) 0.026(5) 
C15 0.049(5) 0.041(5) 0.046(5) -0.002(4) -0.017(4) -0.002(4) 
C16 0.020(3) 0.027(4) 0.017(3) -0.001(3) 0.002(3) -0.004(3) 
C17 0.028(4) 0.026(4) 0.024(4) 0.002(3) 0.006(3) -0.005(3) 
C18 0.035(4) 0.029(4) 0.045(5) 0.019(4) 0.017(4) 0.008(3) 
C19 0.045(5) 0.037(5) 0.042(5) 0.025(4) 0.007(4) 0.021(4) 
C20 0.019(4) 0.048(5) 0.037(4) 0.009(4) -0.001(3) 0.010(3) 
C21 0.024(4) 0.037(4) 0.027(4) 0.005(3) 0.007(3) 0.002(3) 
C22 0.032(4) 0.033(4) 0.033(4) 0.015(3) -0.003(3) -0.011(3) 
C23 0.034(4) 0.035(4) 0.058(5) 0.012(4) 0.011(4) 0.000(4) 
C24 0.060(6) 0.059(6) 0.063(6) -0.008(5) 0.010(5) -0.029(5) 
C25 0.018(4) 0.049(5) 0.048(5) 0.016(4) 0.002(3) -0.008(3) 
C26 0.050(6) 0.087(7) 0.105(8) 0.037(6) 0.040(5) 0.001(5) 
C27 0.061(6) 0.052(6) 0.077(6) 0.010(5) -0.004(5) -0.022(5) 
C28 0.061(5) 0.057(5) 0.029(4) -0.016(4) 0.015(4) -0.013(4) 
C29 0.103(8) 0.096(8) 0.036(5) -0.015(5) 0.029(5) -0.011(7) 
C30 0.142(11) 0.115(9) 0.086(8) -0.042(7) 0.070(8) -0.060(8) 
C31 0.078(6) 0.062(6) 0.071(6) -0.027(5) 0.051(5) -0.027(5) 
C32 0.068(6) 0.032(5) 0.065(6) -0.008(4) 0.014(5) 0.012(4) 
C33 0.066(8) 0.070(8) 0.32(2) 0.063(10) -0.006(10) 0.031(7) 
C34 0.068(7) 0.071(7) 0.121(9) 0.024(6) 0.025(6) 0.040(6) 
C35 0.056(6) 0.078(7) 0.073(6) 0.030(5) 0.028(5) 0.035(5) 

_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 
Y N1 2.170(5) . ? 
Y N2 2.175(5) . ? 
Y O2 2.368(4) . ? 
Y O1 2.420(4) . ? 
Y I 2.9973(16) . ? 
O1 C31 1.461(8) . ? 
O1 C28 1.462(7) . ? 
O2 C32 1.427(8) . ? 
O2 C35 1.449(8) . ? 
N1 C4 1.423(7) . ? 
N1 C1 1.478(7) . ? 
N2 C16 1.429(7) . ? 
N2 C3 1.468(7) . ? 
C1 C2 1.522(8) . ? 
C2 C3 1.525(8) . ? 
C4 C5 1.406(8) . ? 
C4 C9 1.417(8) . ? 
C5 C6 1.382(9) . ? 
C5 C10 1.541(9) . ? 
C6 C7 1.379(9) . ? 
C7 C8 1.374(9) . ? 
C8 C9 1.389(8) . ? 
C9 C13 1.528(8) . ? 
C10 C11 1.532(9) . ? 
C10 C12 1.538(9) . ? 
C13 C15 1.523(9) . ? 
C13 C14 1.525(9) . ? 
C16 C17 1.404(8) . ? 
C16 C21 1.425(8) . ? 
C17 C18 1.387(8) . ? 
C17 C22 1.526(8) . ? 
C18 C19 1.363(9) . ? 
C19 C20 1.367(9) . ? 
C20 C21 1.386(8) . ? 
C21 C25 1.517(9) . ? 
C22 C24 1.517(9) . ? 
C22 C23 1.525(9) . ? 
C25 C27 1.512(10) . ? 
C25 C26 1.534(9) . ? 
C28 C29 1.485(10) . ? 
C29 C30 1.480(12) . ? 
C30 C31 1.459(10) . ? 
C32 C33 1.432(11) . ? 
C33 C34 1.432(13) . ? 
C34 C35 1.474(10) . ? 

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 Y N2 94.39(18) . . ? 
N1 Y O2 144.43(17) . . ? 
N2 Y O2 89.59(17) . . ? 
N1 Y O1 87.98(16) . . ? 
N2 Y O1 153.24(17) . . ? 
O2 Y O1 73.70(15) . . ? 
N1 Y I 113.12(13) . . ? 
N2 Y I 106.74(13) . . ? 
O2 Y I 99.35(12) . . ? 
O1 Y I 96.69(12) . . ? 
C31 O1 C28 108.2(5) . . ? 
C31 O1 Y 131.3(4) . . ? 
C28 O1 Y 120.4(4) . . ? 
C32 O2 C35 108.4(5) . . ? 
C32 O2 Y 119.1(4) . . ? 
C35 O2 Y 132.3(4) . . ? 
C4 N1 C1 111.7(4) . . ? 
C4 N1 Y 133.3(4) . . ? 
C1 N1 Y 114.9(3) . . ? 
C16 N2 C3 110.6(4) . . ? 
C16 N2 Y 133.3(4) . . ? 
C3 N2 Y 115.8(3) . . ? 
N1 C1 C2 113.6(5) . . ? 
C1 C2 C3 117.1(5) . . ? 
N2 C3 C2 113.3(5) . . ? 
C5 C4 C9 118.8(5) . . ? 
C5 C4 N1 120.2(5) . . ? 
C9 C4 N1 121.1(5) . . ? 
C6 C5 C4 119.9(6) . . ? 
C6 C5 C10 118.6(6) . . ? 
C4 C5 C10 121.5(6) . . ? 
C7 C6 C5 121.6(7) . . ? 
C8 C7 C6 118.7(6) . . ? 
C7 C8 C9 122.2(6) . . ? 
C8 C9 C4 118.8(6) . . ? 
C8 C9 C13 120.1(6) . . ? 
C4 C9 C13 121.1(5) . . ? 
C11 C10 C12 110.3(6) . . ? 
C11 C10 C5 111.7(6) . . ? 
C12 C10 C5 111.2(6) . . ? 
C15 C13 C14 108.6(6) . . ? 
C15 C13 C9 109.8(5) . . ? 
C14 C13 C9 113.1(6) . . ? 
C17 C16 C21 118.3(6) . . ? 
C17 C16 N2 121.7(5) . . ? 
C21 C16 N2 120.1(5) . . ? 
C18 C17 C16 120.3(6) . . ? 
C18 C17 C22 117.2(6) . . ? 
C16 C17 C22 122.5(5) . . ? 
C19 C18 C17 121.5(6) . . ? 
C18 C19 C20 118.7(6) . . ? 
C19 C20 C21 123.1(6) . . ? 
C20 C21 C16 118.2(6) . . ? 
C20 C21 C25 120.0(6) . . ? 
C16 C21 C25 121.8(6) . . ? 
C24 C22 C23 109.0(6) . . ? 
C24 C22 C17 113.5(6) . . ? 
C23 C22 C17 111.0(5) . . ? 
C27 C25 C21 110.9(6) . . ? 
C27 C25 C26 109.8(6) . . ? 
C21 C25 C26 113.8(6) . . ? 
O1 C28 C29 106.6(6) . . ? 
C30 C29 C28 104.2(7) . . ? 
C31 C30 C29 106.3(8) . . ? 
C30 C31 O1 106.1(7) . . ? 
O2 C32 C33 107.3(7) . . ? 
C34 C33 C32 109.1(9) . . ? 
C33 C34 C35 105.4(8) . . ? 
O2 C35 C34 105.9(7) . . ? 

_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              22.98 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.554 
_refine_diff_density_min   -0.599 
_refine_diff_density_rms    0.095 



data_nov701

_database_code_CSD	184125


_audit_creation_date            2001-11-16T10:56:39-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1
_audit_conform_dict_location    ftp://ftp.iucr.org/cifdics/cif_core.dic
_publ_requested_category        FM

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_name_common                   
;
[Y(thf){CH(SiMe3)2}{(C6H3iPr2)N(CH2)3N(C6H3iPr2)}]
;
_chemical_formula_moiety                'C38 H47 N2 O1 Si2 Y1'
_chemical_formula_structural            'C38 H47 N2 O SI2 Y'
_chemical_formula_sum                   'C38 H67 N2 O Si2 Y'
_chemical_formula_weight                713.03
_chemical_compound_source               'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          P2(1)/c
_symmetry_Int_Tables_number             14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                          19.2377(4)
_cell_length_b                          11.8507(2)
_cell_length_c                          17.8432(3)
_cell_angle_alpha                       90
_cell_angle_beta                        90.0280(10)
_cell_angle_gamma                       90
_cell_volume                            4067.90(13)
_cell_formula_units_Z                   4
_cell_measurement_temperature           173(2)
_cell_measurement_reflns_used           26737
_cell_measurement_theta_min             4.076
_cell_measurement_theta_max             25.028
_cell_measurement_wavelength            0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              prism
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.4
_exptl_crystal_size_mid                 0.4
_exptl_crystal_size_min                 0.3
_exptl_crystal_density_diffrn           1.164
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1536
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           1.521
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min         0.518
_exptl_absorpt_correction_T_max         0.592

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             173(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_measurement_device              KappaCCD
_diffrn_measurement_method              CCD
_diffrn_reflns_number                   50361
_diffrn_reflns_av_R_equivalents         0.0648
_diffrn_reflns_av_unetI/netI            0.043
_diffrn_reflns_limit_h_min              -22
_diffrn_reflns_limit_h_max              22
_diffrn_reflns_limit_k_min              -14
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -20
_diffrn_reflns_limit_l_max              20
_diffrn_reflns_theta_min                4.13
_diffrn_reflns_theta_max                25.06
_diffrn_reflns_theta_full               25.06
_diffrn_measured_fraction_theta_full	0.969
_diffrn_measured_fraction_theta_max	0.969
_reflns_number_total                    6991
_reflns_number_gt                       5665
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement
'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
The thf group is disordered, with two overlapping orientations of almost
equal occupancy which were refined with isotropic carbon atoms and bond length
constraints (SADI).

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^)+(0.0309P)^2^+6.0949P] 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_number_reflns                6991
_refine_ls_number_parameters            394
_refine_ls_number_restraints            21
_refine_ls_R_factor_all                 0.0655
_refine_ls_R_factor_gt                  0.0457
_refine_ls_wR_factor_ref                0.0984
_refine_ls_wR_factor_gt                 0.0904
_refine_ls_goodness_of_fit_ref          1.055
_refine_ls_restrained_S_all             1.105
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.678
_refine_diff_density_min                -0.401
_refine_diff_density_rms                0.063

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
Y Y 0.257125(15) 0.85060(2) 0.155937(17) 0.02329(10) Uani 1 1 d . A .
Si1 Si 0.16964(5) 1.00005(9) -0.00133(6) 0.0424(3) Uani 1 1 d . A .
Si2 Si 0.33010(5) 1.02467(8) 0.01775(5) 0.0337(2) Uani 1 1 d . A .
O O 0.25714(11) 1.00267(19) 0.23951(13) 0.0383(6) Uani 1 1 d D . .
N1 N 0.34255(13) 0.7404(2) 0.18861(14) 0.0254(6) Uani 1 1 d . . .
N2 N 0.17236(13) 0.7423(2) 0.19100(15) 0.0275(6) Uani 1 1 d . . .
C1 C 0.25158(17) 0.9374(3) 0.03258(19) 0.0328(8) Uani 1 1 d . . .
H1 H 0.2589 0.8722 -0.0021 0.039 Uiso 1 1 calc R A .
C2 C 0.1010(2) 0.8923(4) -0.0195(3) 0.0696(14) Uani 1 1 d . . .
H2A H 0.0586 0.9298 -0.0372 0.104 Uiso 1 1 calc R A .
H2B H 0.0909 0.8512 0.0269 0.104 Uiso 1 1 calc R . .
H2C H 0.1173 0.8392 -0.0578 0.104 Uiso 1 1 calc R . .
C3 C 0.1325(3) 1.1033(5) 0.0675(3) 0.0858(17) Uani 1 1 d . . .
H3A H 0.0892 1.1347 0.0474 0.129 Uiso 1 1 calc R A .
H3B H 0.1659 1.1644 0.076 0.129 Uiso 1 1 calc R . .
H3C H 0.1229 1.0647 0.1149 0.129 Uiso 1 1 calc R . .
C4 C 0.1779(2) 1.0798(4) -0.0920(3) 0.0663(13) Uani 1 1 d . . .
H4A H 0.1325 1.1107 -0.1061 0.1 Uiso 1 1 calc R A .
H4B H 0.1943 1.0286 -0.1314 0.1 Uiso 1 1 calc R . .
H4C H 0.2113 1.1416 -0.0857 0.1 Uiso 1 1 calc R . .
C5 C 0.3156(2) 1.1760(3) 0.0450(3) 0.0534(11) Uani 1 1 d . . .
H5A H 0.3583 1.2192 0.0362 0.08 Uiso 1 1 calc R A .
H5B H 0.3031 1.1801 0.0981 0.08 Uiso 1 1 calc R . .
H5C H 0.2778 1.2077 0.0147 0.08 Uiso 1 1 calc R . .
C6 C 0.3650(2) 1.0221(4) -0.0800(2) 0.0516(10) Uani 1 1 d . . .
H6A H 0.4062 1.0705 -0.0831 0.077 Uiso 1 1 calc R A .
H6B H 0.3294 1.0498 -0.1147 0.077 Uiso 1 1 calc R . .
H6C H 0.3777 0.9446 -0.0934 0.077 Uiso 1 1 calc R . .
C7 C 0.4048(2) 0.9762(3) 0.0770(2) 0.0521(11) Uani 1 1 d . . .
H7A H 0.4452 1.0246 0.0677 0.078 Uiso 1 1 calc R A .
H7B H 0.4164 0.898 0.0642 0.078 Uiso 1 1 calc R . .
H7C H 0.3919 0.9806 0.13 0.078 Uiso 1 1 calc R . .
C8 C 0.32441(16) 0.6622(3) 0.24969(18) 0.0313(8) Uani 1 1 d . A .
H8A H 0.3637 0.6591 0.2855 0.038 Uiso 1 1 calc R . .
H8B H 0.3184 0.5857 0.2284 0.038 Uiso 1 1 calc R . .
C9 C 0.25835(16) 0.6942(3) 0.29247(18) 0.0317(8) Uani 1 1 d . . .
H9A H 0.2593 0.6549 0.3414 0.038 Uiso 1 1 calc R A .
H9B H 0.2601 0.7762 0.3028 0.038 Uiso 1 1 calc R . .
C10 C 0.18894(16) 0.6683(3) 0.25496(19) 0.0353(8) Uani 1 1 d . A .
H10A H 0.1895 0.5891 0.2374 0.042 Uiso 1 1 calc R . .
H10B H 0.1515 0.6753 0.2928 0.042 Uiso 1 1 calc R . .
C11 C 0.41035(15) 0.7185(3) 0.15950(17) 0.0245(7) Uani 1 1 d . A .
C12 C 0.41845(16) 0.6630(3) 0.09004(17) 0.0254(7) Uani 1 1 d . . .
C13 C 0.48492(16) 0.6471(3) 0.06084(18) 0.0309(7) Uani 1 1 d . A .
H13 H 0.4901 0.61 0.014 0.037 Uiso 1 1 calc R . .
C14 C 0.54331(17) 0.6840(3) 0.09849(19) 0.0338(8) Uani 1 1 d . . .
H14 H 0.5883 0.6729 0.0778 0.041 Uiso 1 1 calc R A .
C15 C 0.53541(16) 0.7375(3) 0.16689(19) 0.0317(8) Uani 1 1 d . A .
H15 H 0.5756 0.7626 0.193 0.038 Uiso 1 1 calc R . .
C16 C 0.47017(16) 0.7556(3) 0.19848(18) 0.0263(7) Uani 1 1 d . . .
C17 C 0.35701(17) 0.6159(3) 0.04672(18) 0.0306(8) Uani 1 1 d . A .
H17 H 0.3139 0.6516 0.0671 0.037 Uiso 1 1 calc R . .
C18 C 0.3605(2) 0.6425(4) -0.0370(2) 0.0493(10) Uani 1 1 d . . .
H18A H 0.3196 0.6107 -0.0621 0.074 Uiso 1 1 calc R A .
H18B H 0.4027 0.6093 -0.0583 0.074 Uiso 1 1 calc R . .
H18C H 0.3613 0.7244 -0.0442 0.074 Uiso 1 1 calc R . .
C19 C 0.3515(2) 0.4884(3) 0.0596(2) 0.0467(10) Uani 1 1 d . . .
H19A H 0.3116 0.4586 0.0318 0.07 Uiso 1 1 calc R A .
H19B H 0.3454 0.4734 0.1132 0.07 Uiso 1 1 calc R . .
H19C H 0.3941 0.4516 0.042 0.07 Uiso 1 1 calc R . .
C20 C 0.46718(17) 0.8167(3) 0.27349(19) 0.0323(8) Uani 1 1 d . A .
H20 H 0.4172 0.8268 0.2873 0.039 Uiso 1 1 calc R . .
C21 C 0.50200(19) 0.7466(4) 0.3350(2) 0.0449(10) Uani 1 1 d . . .
H21A H 0.4994 0.7872 0.3827 0.067 Uiso 1 1 calc R A .
H21B H 0.5508 0.7337 0.3219 0.067 Uiso 1 1 calc R . .
H21C H 0.4781 0.6739 0.3397 0.067 Uiso 1 1 calc R . .
C22 C 0.5007(2) 0.9338(3) 0.2693(2) 0.0469(10) Uani 1 1 d . . .
H22A H 0.4976 0.9705 0.3184 0.07 Uiso 1 1 calc R A .
H22B H 0.4763 0.9796 0.232 0.07 Uiso 1 1 calc R . .
H22C H 0.5496 0.9261 0.255 0.07 Uiso 1 1 calc R . .
C23 C 0.10529(16) 0.7165(3) 0.16042(18) 0.0284(7) Uani 1 1 d . A .
C24 C 0.09831(17) 0.6378(3) 0.1016(2) 0.0351(8) Uani 1 1 d . . .
C25 C 0.03322(19) 0.6199(3) 0.0695(2) 0.0468(10) Uani 1 1 d . A .
H25 H 0.0289 0.5681 0.0292 0.056 Uiso 1 1 calc R . .
C26 C -0.02485(19) 0.6755(3) 0.0948(2) 0.0473(10) Uani 1 1 d . . .
H26 H -0.0685 0.6642 0.0711 0.057 Uiso 1 1 calc R A .
C27 C -0.01908(17) 0.7477(3) 0.1548(2) 0.0398(9) Uani 1 1 d . A .
H27 H -0.0596 0.7834 0.1737 0.048 Uiso 1 1 calc R . .
C28 C 0.04489(16) 0.7697(3) 0.18861(19) 0.0322(8) Uani 1 1 d . . .
C29 C 0.15960(19) 0.5690(3) 0.0726(2) 0.0434(9) Uani 1 1 d . A .
H29 H 0.2025 0.5973 0.098 0.052 Uiso 1 1 calc R . .
C30 C 0.1696(2) 0.5831(4) -0.0117(2) 0.0643(13) Uani 1 1 d . . .
H30A H 0.2095 0.5381 -0.0281 0.096 Uiso 1 1 calc R A .
H30B H 0.1779 0.6628 -0.0233 0.096 Uiso 1 1 calc R . .
H30C H 0.1277 0.5574 -0.0379 0.096 Uiso 1 1 calc R . .
C31 C 0.1510(2) 0.4444(3) 0.0929(3) 0.0656(13) Uani 1 1 d . . .
H31A H 0.191 0.4017 0.0741 0.098 Uiso 1 1 calc R A .
H31B H 0.1083 0.4152 0.0702 0.098 Uiso 1 1 calc R . .
H31C H 0.1484 0.4366 0.1475 0.098 Uiso 1 1 calc R . .
C32 C 0.04616(18) 0.8476(3) 0.2561(2) 0.0415(9) Uani 1 1 d . A .
H32 H 0.0959 0.8613 0.2697 0.05 Uiso 1 1 calc R . .
C33 C 0.0102(2) 0.7924(4) 0.3238(2) 0.0576(11) Uani 1 1 d . . .
H33A H 0.0117 0.844 0.3667 0.086 Uiso 1 1 calc R A .
H33B H 0.0343 0.7221 0.3367 0.086 Uiso 1 1 calc R . .
H33C H -0.0383 0.7757 0.3112 0.086 Uiso 1 1 calc R . .
C34 C 0.0125(2) 0.9621(4) 0.2393(3) 0.0607(12) Uani 1 1 d . . .
H34A H 0.0145 1.0096 0.2842 0.091 Uiso 1 1 calc R A .
H34B H -0.0361 0.9507 0.2246 0.091 Uiso 1 1 calc R . .
H34C H 0.0377 0.9991 0.1984 0.091 Uiso 1 1 calc R . .
C35 C 0.1952(3) 1.0348(5) 0.2846(4) 0.0329(19) Uiso 0.534(9) 1 d PD A 1
H35A H 0.1971 1.0043 0.3362 0.04 Uiso 0.534(9) 1 calc PR A 1
H35B H 0.1511 1.0123 0.2602 0.04 Uiso 0.534(9) 1 calc PR A 1
C36 C 0.2078(4) 1.1705(7) 0.2820(7) 0.066(3) Uiso 0.534(9) 1 d PD A 1
H36A H 0.1916 1.2029 0.2339 0.079 Uiso 0.534(9) 1 calc PR A 1
H36B H 0.1835 1.2087 0.3238 0.079 Uiso 0.534(9) 1 calc PR A 1
C37 C 0.2813(4) 1.1807(7) 0.2895(6) 0.061(3) Uiso 0.534(9) 1 d PD A 1
H37A H 0.2933 1.214 0.3387 0.074 Uiso 0.534(9) 1 calc PR A 1
H37B H 0.3003 1.2297 0.2496 0.074 Uiso 0.534(9) 1 calc PR A 1
C38 C 0.3132(4) 1.0550(7) 0.2827(5) 0.041(2) Uiso 0.534(9) 1 d PD A 1
H38A H 0.3579 1.0543 0.2552 0.05 Uiso 0.534(9) 1 calc PR A 1
H38B H 0.3193 1.019 0.3323 0.05 Uiso 0.534(9) 1 calc PR A 1
C35A C 0.1926(5) 1.0672(11) 0.2504(7) 0.074(4) Uiso 0.466(9) 1 d PD A 2
H35C H 0.1524 1.0163 0.258 0.089 Uiso 0.466(9) 1 calc PR A 2
H35D H 0.1832 1.1172 0.2072 0.089 Uiso 0.466(9) 1 calc PR A 2
C36A C 0.2081(4) 1.1355(9) 0.3213(6) 0.058(3) Uiso 0.466(9) 1 d PD A 2
H36C H 0.1894 1.2129 0.3162 0.069 Uiso 0.466(9) 1 calc PR A 2
H36D H 0.1861 1.0995 0.3653 0.069 Uiso 0.466(9) 1 calc PR A 2
C37A C 0.2809(4) 1.1393(7) 0.3309(5) 0.039(2) Uiso 0.466(9) 1 d PD A 2
H37C H 0.2946 1.0982 0.3769 0.047 Uiso 0.466(9) 1 calc PR A 2
H37D H 0.2969 1.2185 0.3352 0.047 Uiso 0.466(9) 1 calc PR A 2
C38A C 0.3143(4) 1.0808(8) 0.2585(5) 0.035(2) Uiso 0.466(9) 1 d PD A 2
H38C H 0.3232 1.1359 0.2179 0.043 Uiso 0.466(9) 1 calc PR A 2
H38D H 0.3578 1.0401 0.2707 0.043 Uiso 0.466(9) 1 calc PR A 2

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
Y 0.02084(15) 0.02308(16) 0.02596(17) -0.00013(14) -0.00160(11) 0.00137(14)
Si1 0.0390(6) 0.0400(6) 0.0484(7) 0.0104(5) -0.0025(5) 0.0025(5)
Si2 0.0394(5) 0.0273(5) 0.0344(6) 0.0034(4) -0.0018(4) -0.0034(4)
O 0.0323(13) 0.0364(13) 0.0462(15) -0.0175(11) -0.0017(11) 0.0016(11)
N1 0.0229(13) 0.0285(14) 0.0247(15) 0.0030(11) 0.0026(11) 0.0018(12)
N2 0.0224(13) 0.0292(14) 0.0310(16) 0.0036(12) -0.0025(11) 0.0006(12)
C1 0.0382(19) 0.0300(18) 0.0302(19) 0.0024(15) -0.0036(15) -0.0021(16)
C2 0.051(3) 0.072(3) 0.086(4) 0.026(3) -0.026(2) -0.011(2)
C3 0.064(3) 0.083(4) 0.111(5) -0.017(3) 0.021(3) 0.012(3)
C4 0.055(3) 0.068(3) 0.076(3) 0.032(3) -0.012(2) 0.011(2)
C5 0.061(3) 0.034(2) 0.066(3) -0.0016(19) 0.002(2) -0.005(2)
C6 0.054(2) 0.053(2) 0.048(2) 0.002(2) 0.006(2) -0.013(2)
C7 0.051(2) 0.042(2) 0.063(3) 0.005(2) -0.018(2) -0.010(2)
C8 0.0240(16) 0.0352(19) 0.0346(19) 0.0090(15) 0.0021(14) 0.0026(15)
C9 0.0265(17) 0.0411(19) 0.0274(18) 0.0045(15) 0.0022(14) 0.0012(16)
C10 0.0255(17) 0.043(2) 0.037(2) 0.0073(16) 0.0001(15) -0.0012(16)
C11 0.0224(15) 0.0218(16) 0.0292(18) 0.0034(13) 0.0004(13) 0.0024(14)
C12 0.0252(16) 0.0227(16) 0.0282(17) 0.0023(14) 0.0000(13) 0.0012(14)
C13 0.0325(18) 0.0333(18) 0.0268(18) -0.0021(15) 0.0046(14) 0.0039(16)
C14 0.0242(17) 0.039(2) 0.038(2) 0.0006(16) 0.0083(15) 0.0032(15)
C15 0.0225(16) 0.0349(19) 0.038(2) 0.0000(16) -0.0010(14) -0.0012(15)
C16 0.0249(16) 0.0249(16) 0.0291(18) 0.0011(14) 0.0014(13) 0.0026(14)
C17 0.0281(17) 0.0319(18) 0.0318(19) -0.0045(14) -0.0003(14) -0.0001(15)
C18 0.046(2) 0.065(3) 0.037(2) 0.003(2) -0.0073(17) -0.009(2)
C19 0.043(2) 0.038(2) 0.059(3) -0.0069(19) -0.0029(19) -0.0057(18)
C20 0.0265(17) 0.0372(19) 0.0332(19) -0.0058(15) -0.0011(14) 0.0049(15)
C21 0.042(2) 0.062(3) 0.031(2) -0.0041(18) -0.0053(16) 0.013(2)
C22 0.046(2) 0.041(2) 0.054(3) -0.0144(19) -0.0075(19) -0.0013(19)
C23 0.0232(16) 0.0280(17) 0.0341(19) 0.0033(15) -0.0020(14) -0.0024(14)
C24 0.0281(17) 0.0357(19) 0.042(2) -0.0038(16) 0.0020(15) -0.0060(16)
C25 0.037(2) 0.052(2) 0.052(2) -0.0166(19) -0.0025(18) -0.0098(19)
C26 0.0276(19) 0.061(3) 0.053(3) -0.003(2) -0.0131(17) -0.0059(19)
C27 0.0243(17) 0.044(2) 0.051(2) 0.0014(18) -0.0040(16) 0.0021(17)
C28 0.0247(17) 0.0317(18) 0.040(2) 0.0032(16) -0.0028(15) -0.0011(15)
C29 0.0333(19) 0.044(2) 0.053(2) -0.0116(19) 0.0039(17) -0.0054(18)
C30 0.053(3) 0.079(3) 0.061(3) -0.016(3) 0.012(2) 0.002(2)
C31 0.052(3) 0.041(2) 0.104(4) -0.011(2) 0.015(3) 0.001(2)
C32 0.0261(17) 0.046(2) 0.053(2) -0.0112(19) -0.0011(16) 0.0030(17)
C33 0.052(2) 0.075(3) 0.046(3) -0.004(2) 0.005(2) 0.007(2)
C34 0.055(3) 0.046(2) 0.082(3) -0.013(2) 0.007(2) 0.009(2)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Y N2 2.168(3) . ?
Y N1 2.178(2) . ?
Y O 2.339(2) . ?
Y C1 2.432(3) . ?
Si1 C1 1.844(3) . ?
Si1 C2 1.866(4) . ?
Si1 C3 1.875(5) . ?
Si1 C4 1.880(4) . ?
Si2 C1 1.850(3) . ?
Si2 C6 1.870(4) . ?
Si2 C7 1.874(4) . ?
Si2 C5 1.879(4) . ?
O C38 1.464(7) . ?
O C35A 1.471(10) . ?
O C38A 1.477(8) . ?
O C35 1.487(6) . ?
N1 C11 1.428(4) . ?
N1 C8 1.473(4) . ?
N2 C23 1.434(4) . ?
N2 C10 1.474(4) . ?
C8 C9 1.530(4) . ?
C9 C10 1.525(4) . ?
C11 C12 1.412(4) . ?
C11 C16 1.414(4) . ?
C12 C13 1.394(4) . ?
C12 C17 1.518(4) . ?
C13 C14 1.380(5) . ?
C14 C15 1.384(5) . ?
C15 C16 1.393(4) . ?
C16 C20 1.523(4) . ?
C17 C18 1.528(5) . ?
C17 C19 1.532(5) . ?
C20 C21 1.531(5) . ?
C20 C22 1.531(5) . ?
C23 C24 1.410(5) . ?
C23 C28 1.415(4) . ?
C24 C25 1.393(5) . ?
C24 C29 1.524(5) . ?
C25 C26 1.373(5) . ?
C26 C27 1.375(5) . ?
C27 C28 1.395(5) . ?
C28 C32 1.517(5) . ?
C29 C30 1.526(6) . ?
C29 C31 1.529(6) . ?
C32 C34 1.532(5) . ?
C32 C33 1.540(5) . ?
C35 C36 1.628(9) . ?
C36 C37 1.425(10) . ?
C37 C38 1.615(10) . ?
C35A C36A 1.531(11) . ?
C36A C37A 1.411(10) . ?
C37A C38A 1.601(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
N2 Y N1 97.79(9) . . ?
N2 Y O 105.78(9) . . ?
N1 Y O 106.93(9) . . ?
N2 Y C1 118.61(10) . . ?
N1 Y C1 121.90(10) . . ?
O Y C1 104.56(10) . . ?
C1 Si1 C2 112.72(18) . . ?
C1 Si1 C3 112.0(2) . . ?
C2 Si1 C3 106.9(2) . . ?
C1 Si1 C4 114.33(18) . . ?
C2 Si1 C4 104.7(2) . . ?
C3 Si1 C4 105.5(3) . . ?
C1 Si2 C6 114.72(17) . . ?
C1 Si2 C7 111.97(17) . . ?
C6 Si2 C7 104.2(2) . . ?
C1 Si2 C5 112.06(18) . . ?
C6 Si2 C5 108.06(19) . . ?
C7 Si2 C5 105.12(19) . . ?
C38 O C35A 109.4(5) . . ?
C38 O C38A 20.7(4) . . ?
C35A O C38A 105.8(6) . . ?
C38 O C35 101.4(5) . . ?
C35A O C35 28.2(5) . . ?
C38A O C35 108.2(4) . . ?
C38 O Y 131.5(3) . . ?
C35A O Y 119.0(4) . . ?
C38A O Y 129.0(3) . . ?
C35 O Y 122.8(3) . . ?
C11 N1 C8 111.8(2) . . ?
C11 N1 Y 134.51(19) . . ?
C8 N1 Y 113.35(18) . . ?
C23 N2 C10 111.2(2) . . ?
C23 N2 Y 133.9(2) . . ?
C10 N2 Y 114.40(19) . . ?
Si1 C1 Si2 115.18(18) . . ?
Si1 C1 Y 120.29(16) . . ?
Si2 C1 Y 109.29(15) . . ?
N1 C8 C9 114.2(3) . . ?
C10 C9 C8 117.3(3) . . ?
N2 C10 C9 114.2(3) . . ?
C12 C11 C16 119.1(3) . . ?
C12 C11 N1 120.4(3) . . ?
C16 C11 N1 120.5(3) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 C17 118.3(3) . . ?
C11 C12 C17 122.1(3) . . ?
C14 C13 C12 121.5(3) . . ?
C13 C14 C15 119.0(3) . . ?
C14 C15 C16 121.8(3) . . ?
C15 C16 C11 119.1(3) . . ?
C15 C16 C20 117.6(3) . . ?
C11 C16 C20 123.3(3) . . ?
C12 C17 C18 112.8(3) . . ?
C12 C17 C19 109.8(3) . . ?
C18 C17 C19 110.6(3) . . ?
C16 C20 C21 110.8(3) . . ?
C16 C20 C22 111.9(3) . . ?
C21 C20 C22 110.0(3) . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 N2 120.6(3) . . ?
C28 C23 N2 120.6(3) . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 C29 118.3(3) . . ?
C23 C24 C29 122.2(3) . . ?
C26 C25 C24 121.6(4) . . ?
C25 C26 C27 119.3(3) . . ?
C26 C27 C28 121.6(3) . . ?
C27 C28 C23 119.2(3) . . ?
C27 C28 C32 118.1(3) . . ?
C23 C28 C32 122.7(3) . . ?
C24 C29 C30 112.0(3) . . ?
C24 C29 C31 110.6(3) . . ?
C30 C29 C31 110.7(4) . . ?
C28 C32 C34 112.2(3) . . ?
C28 C32 C33 110.9(3) . . ?
C34 C32 C33 109.9(3) . . ?
O C35 C36 96.8(5) . . ?
C37 C36 C35 103.2(7) . . ?
C36 C37 C38 107.0(7) . . ?
O C38 C37 98.6(5) . . ?
O C35A C36A 102.7(7) . . ?
C37A C36A C35A 108.1(7) . . ?
C36A C37A C38A 106.7(7) . . ?
O C38A C37A 99.1(5) . . ?