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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_4lu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H157 Lu3 N6 O2 Si'
_chemical_formula_weight         2088.37

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'
Lu Lu -0.4720 5.8584 '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                   16.3929(14)
_cell_length_b                   17.2417(14)
_cell_length_c                   20.1103(16)
_cell_angle_alpha                88.307(6)
_cell_angle_beta                 74.884(6)
_cell_angle_gamma                83.034(6)
_cell_volume                     5446.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_T_max  0.7703
_exptl_absorpt_process_details   
;
S. Parkin, B. Moezzi, H. Hope, J. Appl. Cryst., (1995)., 28, 53-56
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15377
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2042
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         23.73
_reflns_number_total             15377
_reflns_number_gt                7567
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0160P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15377
_refine_ls_number_parameters     1122
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_restrained_S_all      0.769
_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
Lu1A Lu 0.62206(2) 0.64158(2) 0.238359(19) 0.03490(11) Uani 1 1 d D . .
Si1A Si 0.63603(16) 0.55156(15) 0.07062(12) 0.0469(8) Uani 1 1 d . . .
N1A N 0.5642(4) 0.5390(4) 0.3045(3) 0.044(2) Uani 1 1 d . . .
N2A N 0.4686(3) 0.6401(4) 0.2804(3) 0.0340(19) Uani 1 1 d . . .
C1A C 0.5878(4) 0.4687(5) 0.3368(4) 0.036(2) Uani 1 1 d . . .
C2A C 0.5975(5) 0.3966(5) 0.3035(4) 0.050(3) Uani 1 1 d . . .
C3A C 0.6309(5) 0.3313(6) 0.3336(6) 0.067(4) Uani 1 1 d . . .
H3AA H 0.6384 0.2823 0.3111 0.080 Uiso 1 1 calc R . .
C4A C 0.6537(5) 0.3339(5) 0.3942(5) 0.056(3) Uani 1 1 d . . .
C5A C 0.6376(5) 0.4054(5) 0.4277(5) 0.047(3) Uani 1 1 d . . .
H5AA H 0.6504 0.4089 0.4709 0.056 Uiso 1 1 calc R . .
C6A C 0.6025(5) 0.4730(5) 0.3991(5) 0.039(3) Uani 1 1 d . . .
C7A C 0.5739(6) 0.3898(6) 0.2383(5) 0.075(4) Uani 1 1 d . . .
H7AA H 0.5806 0.3346 0.2253 0.113 Uiso 1 1 calc R . .
H7AB H 0.6109 0.4183 0.2021 0.113 Uiso 1 1 calc R . .
H7AC H 0.5145 0.4120 0.2441 0.113 Uiso 1 1 calc R . .
C8A C 0.6948(7) 0.2629(6) 0.4242(6) 0.080(3) Uani 1 1 d U . .
H8AA H 0.7427 0.2378 0.3886 0.121 Uiso 1 1 calc R . .
H8AB H 0.6529 0.2260 0.4407 0.121 Uiso 1 1 calc R . .
H8AC H 0.7154 0.2789 0.4627 0.121 Uiso 1 1 calc R . .
C9A C 0.5854(5) 0.5477(5) 0.4400(5) 0.050(3) Uani 1 1 d . . .
H9AA H 0.6177 0.5873 0.4128 0.076 Uiso 1 1 calc R . .
H9AB H 0.6029 0.5381 0.4828 0.076 Uiso 1 1 calc R . .
H9AC H 0.5245 0.5662 0.4509 0.076 Uiso 1 1 calc R . .
C10A C 0.4813(5) 0.5714(5) 0.3178(4) 0.045(3) Uani 1 1 d . . .
C11A C 0.4122(5) 0.5414(5) 0.3634(4) 0.044(3) Uani 1 1 d . . .
H11A H 0.4202 0.4946 0.3883 0.053 Uiso 1 1 calc R . .
C12A C 0.3332(5) 0.5814(5) 0.3711(4) 0.048(3) Uani 1 1 d . . .
H12A H 0.2856 0.5626 0.4025 0.058 Uiso 1 1 calc R . .
C13A C 0.3210(5) 0.6491(5) 0.3337(4) 0.043(3) Uani 1 1 d . . .
H13A H 0.2654 0.6758 0.3390 0.051 Uiso 1 1 calc R . .
C14A C 0.3910(5) 0.6776(5) 0.2882(4) 0.038(2) Uani 1 1 d . . .
C15A C 0.3788(5) 0.7496(5) 0.2486(4) 0.038(2) Uani 1 1 d . . .
C16A C 0.3562(5) 0.7438(5) 0.1871(4) 0.041(3) Uani 1 1 d . . .
C17A C 0.3399(5) 0.8135(6) 0.1525(5) 0.055(3) Uani 1 1 d . . .
H17A H 0.3249 0.8103 0.1102 0.066 Uiso 1 1 calc R . .
C18A C 0.3446(6) 0.8870(6) 0.1770(5) 0.055(3) Uani 1 1 d . . .
C19A C 0.3639(6) 0.8884(6) 0.2392(5) 0.059(3) Uani 1 1 d . . .
H19A H 0.3644 0.9379 0.2585 0.070 Uiso 1 1 calc R . .
C20A C 0.3831(5) 0.8205(5) 0.2766(4) 0.041(3) Uani 1 1 d . . .
C21A C 0.3483(6) 0.6688(6) 0.1555(4) 0.055(3) Uani 1 1 d . . .
H21A H 0.3789 0.6254 0.1769 0.066 Uiso 1 1 calc R . .
C22A C 0.3838(6) 0.6625(6) 0.0768(5) 0.072(3) Uani 1 1 d . . .
H22A H 0.4412 0.6784 0.0636 0.108 Uiso 1 1 calc R . .
H22B H 0.3468 0.6968 0.0543 0.108 Uiso 1 1 calc R . .
H22C H 0.3859 0.6084 0.0623 0.108 Uiso 1 1 calc R . .
C23A C 0.2510(6) 0.6573(6) 0.1752(6) 0.080(4) Uani 1 1 d . . .
H23A H 0.2281 0.6615 0.2253 0.120 Uiso 1 1 calc R . .
H23B H 0.2442 0.6056 0.1599 0.120 Uiso 1 1 calc R . .
H23C H 0.2200 0.6976 0.1528 0.120 Uiso 1 1 calc R . .
C24A C 0.3264(7) 0.9628(6) 0.1391(5) 0.070(3) Uani 1 1 d . . .
H24A H 0.3335 1.0074 0.1671 0.084 Uiso 1 1 calc R . .
C25A C 0.2365(7) 0.9737(6) 0.1319(6) 0.094(4) Uani 1 1 d . . .
H25A H 0.1971 0.9886 0.1766 0.142 Uiso 1 1 calc R . .
H25B H 0.2229 0.9247 0.1163 0.142 Uiso 1 1 calc R . .
H25C H 0.2310 1.0150 0.0982 0.142 Uiso 1 1 calc R . .
C26A C 0.3906(7) 0.9643(7) 0.0697(6) 0.094(4) Uani 1 1 d . . .
H26A H 0.4479 0.9625 0.0764 0.142 Uiso 1 1 calc R . .
H26B H 0.3776 1.0123 0.0454 0.142 Uiso 1 1 calc R . .
H26C H 0.3877 0.9189 0.0425 0.142 Uiso 1 1 calc R . .
C27A C 0.4017(5) 0.8312(5) 0.3447(4) 0.048(3) Uani 1 1 d . . .
H27A H 0.4332 0.7809 0.3553 0.057 Uiso 1 1 calc R . .
C28A C 0.4577(5) 0.8943(5) 0.3449(4) 0.049(3) Uani 1 1 d . . .
H28A H 0.5070 0.8879 0.3048 0.073 Uiso 1 1 calc R . .
H28B H 0.4772 0.8906 0.3871 0.073 Uiso 1 1 calc R . .
H28C H 0.4253 0.9456 0.3430 0.073 Uiso 1 1 calc R . .
C29A C 0.3170(6) 0.8447(6) 0.4029(5) 0.070(4) Uani 1 1 d . . .
H29A H 0.2862 0.7988 0.4063 0.105 Uiso 1 1 calc R . .
H29B H 0.2817 0.8908 0.3919 0.105 Uiso 1 1 calc R . .
H29C H 0.3299 0.8529 0.4469 0.105 Uiso 1 1 calc R . .
C30A C 0.6150(5) 0.6397(5) 0.1223(4) 0.034(2) Uani 1 1 d . . .
H30A H 0.5570 0.6635 0.1220 0.041 Uiso 1 1 calc R . .
H30F H 0.6546 0.6760 0.0970 0.041 Uiso 1 1 calc R . .
C31A C 0.5452(6) 0.4959(6) 0.0894(5) 0.068(3) Uani 1 1 d . . .
H31A H 0.5146 0.5022 0.1381 0.102 Uiso 1 1 calc R . .
H31B H 0.5651 0.4405 0.0795 0.102 Uiso 1 1 calc R . .
H31C H 0.5070 0.5149 0.0607 0.102 Uiso 1 1 calc R . .
C32A C 0.6653(6) 0.5675(5) -0.0255(4) 0.061(3) Uani 1 1 d . . .
H32A H 0.6184 0.5999 -0.0385 0.092 Uiso 1 1 calc R . .
H32B H 0.6758 0.5170 -0.0492 0.092 Uiso 1 1 calc R . .
H32C H 0.7167 0.5940 -0.0389 0.092 Uiso 1 1 calc R . .
C33A C 0.7294(5) 0.4870(5) 0.0887(4) 0.048(3) Uani 1 1 d . . .
H33A H 0.7173 0.4751 0.1380 0.073 Uiso 1 1 calc R . .
H33B H 0.7804 0.5142 0.0751 0.073 Uiso 1 1 calc R . .
H33C H 0.7390 0.4383 0.0624 0.073 Uiso 1 1 calc R . .
Lu1B Lu 0.82887(2) 0.64733(2) 0.237573(19) 0.03710(12) Uani 1 1 d D . .
O1B O 0.8527(3) 0.6005(4) 0.3391(3) 0.0512(19) Uani 1 1 d . . .
N1B N 0.9186(4) 0.6799(4) 0.1375(3) 0.039(2) Uani 1 1 d . . .
N2B N 0.9665(4) 0.5666(4) 0.1857(3) 0.037(2) Uani 1 1 d . . .
C1B C 0.9282(5) 0.7389(5) 0.0881(4) 0.036(2) Uani 1 1 d U . .
C2B C 0.8921(5) 0.7362(5) 0.0328(4) 0.041(3) Uani 1 1 d . . .
C3B C 0.9026(5) 0.7986(5) -0.0148(5) 0.052(3) Uani 1 1 d . . .
H3BA H 0.8772 0.7988 -0.0522 0.062 Uiso 1 1 calc R . .
C4B C 0.9485(5) 0.8596(5) -0.0091(5) 0.046(3) Uani 1 1 d . . .
C5B C 0.9839(5) 0.8576(5) 0.0458(5) 0.054(3) Uani 1 1 d . . .
H5BA H 1.0153 0.8990 0.0507 0.065 Uiso 1 1 calc R . .
C6B C 0.9764(5) 0.7991(5) 0.0941(5) 0.046(3) Uani 1 1 d . . .
C7B C 0.8453(5) 0.6704(5) 0.0238(4) 0.048(3) Uani 1 1 d . . .
H7BA H 0.8102 0.6858 -0.0081 0.072 Uiso 1 1 calc R . .
H7BB H 0.8087 0.6569 0.0685 0.072 Uiso 1 1 calc R . .
H7BC H 0.8860 0.6249 0.0052 0.072 Uiso 1 1 calc R . .
C8B C 0.9561(6) 0.9248(6) -0.0617(5) 0.069(4) Uani 1 1 d . . .
H8BA H 1.0120 0.9434 -0.0694 0.104 Uiso 1 1 calc R . .
H8BB H 0.9114 0.9680 -0.0446 0.104 Uiso 1 1 calc R . .
H8BC H 0.9497 0.9053 -0.1051 0.104 Uiso 1 1 calc R . .
C9B C 1.0202(5) 0.7988(6) 0.1511(5) 0.061(3) Uani 1 1 d . . .
H9BA H 1.0454 0.8476 0.1501 0.092 Uiso 1 1 calc R . .
H9BB H 1.0650 0.7545 0.1449 0.092 Uiso 1 1 calc R . .
H9BC H 0.9787 0.7940 0.1956 0.092 Uiso 1 1 calc R . .
C10B C 0.9810(5) 0.6171(5) 0.1304(4) 0.039(3) Uani 1 1 d . . .
C11B C 1.0507(5) 0.6009(5) 0.0746(4) 0.052(3) Uani 1 1 d . . .
H11B H 1.0616 0.6348 0.0360 0.063 Uiso 1 1 calc R . .
C12B C 1.1035(5) 0.5331(6) 0.0776(5) 0.056(3) Uani 1 1 d . . .
H12E H 1.1527 0.5205 0.0407 0.067 Uiso 1 1 calc R . .
C13B C 1.0872(5) 0.4837(5) 0.1322(5) 0.049(3) Uani 1 1 d . . .
H13B H 1.1232 0.4361 0.1319 0.059 Uiso 1 1 calc R . .
C14B C 1.0190(5) 0.5020(5) 0.1875(4) 0.039(3) Uani 1 1 d . . .
C15B C 1.0023(5) 0.4490(5) 0.2469(4) 0.032(2) Uani 1 1 d . . .
C16B C 0.9449(5) 0.3928(5) 0.2524(4) 0.037(2) Uani 1 1 d . . .
C17B C 0.9313(5) 0.3441(6) 0.3080(4) 0.050(3) Uani 1 1 d . . .
H17B H 0.8923 0.3068 0.3110 0.060 Uiso 1 1 calc R . .
C18B C 0.9708(6) 0.3466(6) 0.3593(5) 0.058(3) Uani 1 1 d . . .
C19B C 1.0291(6) 0.4026(6) 0.3532(5) 0.057(3) Uani 1 1 d . . .
H19B H 1.0578 0.4058 0.3882 0.069 Uiso 1 1 calc R . .
C20B C 1.0450(5) 0.4524(5) 0.2979(4) 0.041(3) Uani 1 1 d . . .
C21B C 0.9009(5) 0.3857(5) 0.1957(4) 0.043(3) Uani 1 1 d . . .
H21B H 0.8986 0.4370 0.1713 0.051 Uiso 1 1 calc R . .
C22B C 0.8093(6) 0.3649(6) 0.2230(6) 0.079(4) Uani 1 1 d . . .
H22D H 0.7822 0.3925 0.2665 0.118 Uiso 1 1 calc R . .
H22E H 0.8106 0.3084 0.2307 0.118 Uiso 1 1 calc R . .
H22F H 0.7768 0.3806 0.1892 0.118 Uiso 1 1 calc R . .
C23B C 0.9508(6) 0.3217(6) 0.1419(5) 0.075(4) Uani 1 1 d . . .
H23D H 1.0092 0.3339 0.1230 0.113 Uiso 1 1 calc R . .
H23E H 0.9226 0.3206 0.1046 0.113 Uiso 1 1 calc R . .
H23F H 0.9517 0.2706 0.1645 0.113 Uiso 1 1 calc R . .
C24B C 0.9510(7) 0.2917(7) 0.4229(5) 0.089(4) Uani 1 1 d U . .
H24B H 0.9203 0.2506 0.4094 0.107 Uiso 1 1 calc R . .
C25B C 0.8856(7) 0.3374(6) 0.4812(5) 0.092(4) Uani 1 1 d . . .
H25D H 0.8698 0.3031 0.5211 0.137 Uiso 1 1 calc R . .
H25E H 0.8349 0.3565 0.4657 0.137 Uiso 1 1 calc R . .
H25F H 0.9102 0.3818 0.4943 0.137 Uiso 1 1 calc R . .
C26B C 1.0222(8) 0.2500(8) 0.4422(7) 0.116(3) Uani 1 1 d U . .
H26D H 1.0035 0.2056 0.4714 0.174 Uiso 1 1 calc R . .
H26E H 1.0462 0.2849 0.4677 0.174 Uiso 1 1 calc R . .
H26F H 1.0655 0.2308 0.4007 0.174 Uiso 1 1 calc R . .
C27B C 1.1113(5) 0.5067(6) 0.2943(5) 0.057(3) Uani 1 1 d . . .
H27B H 1.1003 0.5515 0.2639 0.069 Uiso 1 1 calc R . .
C28B C 1.1130(6) 0.5401(7) 0.3634(6) 0.086(4) Uani 1 1 d . . .
H28D H 1.0545 0.5528 0.3916 0.129 Uiso 1 1 calc R . .
H28E H 1.1416 0.5875 0.3555 0.129 Uiso 1 1 calc R . .
H28F H 1.1438 0.5013 0.3873 0.129 Uiso 1 1 calc R . .
C29B C 1.2003(6) 0.4641(7) 0.2613(6) 0.080(4) Uani 1 1 d . . .
H29D H 1.2436 0.4984 0.2621 0.119 Uiso 1 1 calc R . .
H29E H 1.2041 0.4505 0.2136 0.119 Uiso 1 1 calc R . .
H29F H 1.2099 0.4164 0.2873 0.119 Uiso 1 1 calc R . .
C30B C 0.8069(6) 0.5369(6) 0.3756(4) 0.057(3) Uani 1 1 d . . .
H30B H 0.8417 0.4856 0.3643 0.069 Uiso 1 1 calc R . .
H30C H 0.7522 0.5357 0.3637 0.069 Uiso 1 1 calc R . .
C31B C 0.7926(6) 0.5566(6) 0.4504(5) 0.065(3) Uani 1 1 d . . .
H31D H 0.7415 0.5949 0.4666 0.078 Uiso 1 1 calc R . .
H31E H 0.7868 0.5094 0.4796 0.078 Uiso 1 1 calc R . .
C32B C 0.8718(6) 0.5910(7) 0.4500(5) 0.081(4) Uani 1 1 d . . .
H32D H 0.8630 0.6256 0.4903 0.097 Uiso 1 1 calc R . .
H32E H 0.9193 0.5497 0.4501 0.097 Uiso 1 1 calc R . .
C33B C 0.8884(6) 0.6357(7) 0.3852(5) 0.079(4) Uani 1 1 d . . .
H33D H 0.8625 0.6906 0.3939 0.095 Uiso 1 1 calc R . .
H33E H 0.9504 0.6354 0.3654 0.095 Uiso 1 1 calc R . .
Lu1C Lu 0.68897(2) 0.80486(2) 0.285814(19) 0.03740(12) Uani 1 1 d D . .
O1C O 0.6703(3) 0.8744(3) 0.1891(3) 0.0452(17) Uani 1 1 d . . .
N1C N 0.6620(4) 0.8227(4) 0.3998(3) 0.044(2) Uani 1 1 d . . .
N2C N 0.6686(4) 0.9356(4) 0.3420(4) 0.048(2) Uani 1 1 d . . .
C1C C 0.6614(5) 0.7792(5) 0.4628(4) 0.047(3) Uani 1 1 d . . .
C2C C 0.7280(5) 0.7820(6) 0.4936(5) 0.053(3) Uani 1 1 d . . .
C3C C 0.7249(6) 0.7423(6) 0.5565(5) 0.066(3) Uani 1 1 d . . .
H3CA H 0.7696 0.7450 0.5781 0.079 Uiso 1 1 calc R . .
C4C C 0.6582(6) 0.6988(5) 0.5883(4) 0.049(3) Uani 1 1 d . . .
C5C C 0.5944(5) 0.6985(5) 0.5560(4) 0.045(3) Uani 1 1 d . . .
H5CA H 0.5489 0.6691 0.5765 0.054 Uiso 1 1 calc R . .
C6C C 0.5914(5) 0.7388(5) 0.4944(4) 0.042(3) Uani 1 1 d . . .
C7C C 0.8004(6) 0.8300(7) 0.4639(5) 0.078(4) Uani 1 1 d . . .
H7CA H 0.8231 0.8186 0.4146 0.117 Uiso 1 1 calc R . .
H7CB H 0.8455 0.8169 0.4876 0.117 Uiso 1 1 calc R . .
H7CC H 0.7795 0.8857 0.4703 0.117 Uiso 1 1 calc R . .
C8C C 0.6560(7) 0.6578(6) 0.6523(5) 0.069(3) Uani 1 1 d . . .
H8CA H 0.5969 0.6583 0.6795 0.104 Uiso 1 1 calc R . .
H8CB H 0.6880 0.6835 0.6784 0.104 Uiso 1 1 calc R . .
H8CC H 0.6817 0.6036 0.6425 0.104 Uiso 1 1 calc R . .
C9C C 0.5194(5) 0.7415(5) 0.4618(4) 0.048(3) Uani 1 1 d . . .
H9CA H 0.4811 0.7035 0.4843 0.071 Uiso 1 1 calc R . .
H9CB H 0.5415 0.7286 0.4128 0.071 Uiso 1 1 calc R . .
H9CC H 0.4881 0.7940 0.4669 0.071 Uiso 1 1 calc R . .
C10C C 0.6501(5) 0.9004(6) 0.4045(4) 0.045(3) Uani 1 1 d . . .
C11C C 0.6186(5) 0.9437(5) 0.4655(5) 0.055(3) Uani 1 1 d . . .
H11E H 0.6063 0.9183 0.5089 0.066 Uiso 1 1 calc R . .
C12C C 0.6061(7) 1.0217(7) 0.4615(5) 0.080(4) Uani 1 1 d . . .
H12F H 0.5806 1.0518 0.5020 0.096 Uiso 1 1 calc R . .
C13C C 0.6308(6) 1.0596(6) 0.3972(6) 0.068(3) Uani 1 1 d . . .
H13C H 0.6267 1.1150 0.3942 0.082 Uiso 1 1 calc R . .
C14C C 0.6608(5) 1.0134(5) 0.3391(5) 0.051(3) Uani 1 1 d . . .
C15C C 0.6872(6) 1.0537(5) 0.2711(5) 0.055(3) Uani 1 1 d . . .
C16C C 0.6329(6) 1.0873(5) 0.2370(5) 0.053(3) Uani 1 1 d . . .
C17C C 0.6635(6) 1.1290(5) 0.1776(5) 0.053(3) Uani 1 1 d . . .
H17C H 0.6248 1.1529 0.1530 0.064 Uiso 1 1 calc R . .
C18C C 0.7499(6) 1.1367(5) 0.1531(5) 0.055(3) Uani 1 1 d . . .
C19C C 0.8023(6) 1.1062(5) 0.1914(5) 0.052(3) Uani 1 1 d . . .
H19C H 0.8606 1.1140 0.1756 0.062 Uiso 1 1 calc R . .
C20C C 0.7785(7) 1.0649(5) 0.2508(5) 0.061(3) Uani 1 1 d . . .
C21C C 0.5377(6) 1.0838(5) 0.2619(6) 0.066(3) Uani 1 1 d . . .
H21C H 0.5291 1.0413 0.2971 0.079 Uiso 1 1 calc R . .
C22C C 0.4919(7) 1.1614(7) 0.2993(6) 0.091(3) Uani 1 1 d U . .
H22G H 0.4304 1.1590 0.3134 0.137 Uiso 1 1 calc R . .
H22H H 0.5043 1.2056 0.2680 0.137 Uiso 1 1 calc R . .
H22I H 0.5124 1.1684 0.3402 0.137 Uiso 1 1 calc R . .
C23C C 0.4968(6) 1.0646(6) 0.2082(6) 0.077(4) Uani 1 1 d . . .
H23G H 0.5249 1.0149 0.1862 0.115 Uiso 1 1 calc R . .
H23H H 0.5019 1.1060 0.1734 0.115 Uiso 1 1 calc R . .
H23I H 0.4365 1.0599 0.2291 0.115 Uiso 1 1 calc R . .
C24C C 0.7792(6) 1.1816(6) 0.0851(6) 0.072(4) Uani 1 1 d . . .
H24C H 0.8386 1.1920 0.0828 0.087 Uiso 1 1 calc R . .
C25C C 0.7306(7) 1.2620(6) 0.0757(6) 0.080(4) Uani 1 1 d . . .
H25G H 0.7621 1.2872 0.0342 0.119 Uiso 1 1 calc R . .
H25H H 0.7248 1.2949 0.1160 0.119 Uiso 1 1 calc R . .
H25I H 0.6740 1.2548 0.0710 0.119 Uiso 1 1 calc R . .
C26C C 0.7862(7) 1.1345(6) 0.0220(6) 0.090(4) Uani 1 1 d . . .
H26G H 0.8172 1.0829 0.0257 0.134 Uiso 1 1 calc R . .
H26H H 0.8169 1.1614 -0.0188 0.134 Uiso 1 1 calc R . .
H26I H 0.7291 1.1283 0.0178 0.134 Uiso 1 1 calc R . .
C27C C 0.8416(6) 1.0309(6) 0.2887(5) 0.067(3) Uani 1 1 d . . .
H27C H 0.8102 1.0065 0.3321 0.080 Uiso 1 1 calc R . .
C28C C 0.8860(7) 1.0929(7) 0.3072(6) 0.103(3) Uani 1 1 d U . .
H28G H 0.8443 1.1324 0.3355 0.154 Uiso 1 1 calc R . .
H28H H 0.9173 1.1174 0.2652 0.154 Uiso 1 1 calc R . .
H28I H 0.9259 1.0703 0.3333 0.154 Uiso 1 1 calc R . .
C29C C 0.9069(7) 0.9693(6) 0.2477(6) 0.098(4) Uani 1 1 d . . .
H29G H 0.9007 0.9682 0.2005 0.148 Uiso 1 1 calc R . .
H29H H 0.8983 0.9182 0.2692 0.148 Uiso 1 1 calc R . .
H29I H 0.9641 0.9815 0.2466 0.148 Uiso 1 1 calc R . .
C30C C 0.7434(5) 0.9054(6) 0.1397(5) 0.055(3) Uani 1 1 d . . .
H30D H 0.7594 0.9517 0.1590 0.066 Uiso 1 1 calc R . .
H30E H 0.7934 0.8651 0.1284 0.066 Uiso 1 1 calc R . .
C31C C 0.7137(6) 0.9262(6) 0.0794(5) 0.063(3) Uani 1 1 d . . .
H31F H 0.6830 0.9797 0.0840 0.076 Uiso 1 1 calc R . .
H31G H 0.7620 0.9240 0.0377 0.076 Uiso 1 1 calc R . .
C32C C 0.6579(7) 0.8702(6) 0.0749(5) 0.069(3) Uani 1 1 d . . .
H32F H 0.6903 0.8216 0.0523 0.082 Uiso 1 1 calc R . .
H32G H 0.6167 0.8914 0.0488 0.082 Uiso 1 1 calc R . .
C33C C 0.6129(6) 0.8554(6) 0.1496(5) 0.058(3) Uani 1 1 d . . .
H33F H 0.5578 0.8890 0.1636 0.069 Uiso 1 1 calc R . .
H33G H 0.6023 0.8000 0.1564 0.069 Uiso 1 1 calc R . .
H1 H 0.7436(5) 0.5727(4) 0.2172(6) 0.050 Uiso 1 1 d D . .
H2 H 0.8184(4) 0.7625(5) 0.2742(11) 0.050 Uiso 1 1 d D . .
H3 H 0.5793(4) 0.7583(4) 0.2739(6) 0.050 Uiso 1 1 d D . .
H4 H 0.6974(4) 0.6743(4) 0.3152(4) 0.050 Uiso 1 1 d D . .
H5 H 0.7286(4) 0.7207(4) 0.1931(4) 0.050 Uiso 1 1 d D . .
C1S C 0.8870(13) 0.8170(13) 0.7669(12) 0.093(3) Uani 0.527(5) 1 d PU A 1
H1SA H 0.9315 0.7984 0.7259 0.139 Uiso 0.527(5) 1 calc PR A 1
H1SB H 0.9107 0.8142 0.8070 0.139 Uiso 0.527(5) 1 calc PR A 1
H1SC H 0.8651 0.8712 0.7599 0.139 Uiso 0.527(5) 1 calc PR A 1
C2S C 0.8230(13) 0.7719(13) 0.7778(11) 0.091(4) Uani 0.527(5) 1 d PU A 1
H2SA H 0.8486 0.7175 0.7822 0.110 Uiso 0.527(5) 1 calc PR A 1
H2SB H 0.8038 0.7737 0.7350 0.110 Uiso 0.527(5) 1 calc PR A 1
C3S C 0.7503(13) 0.7838(13) 0.8317(11) 0.091(4) Uani 0.527(5) 1 d PU A 1
H3SA H 0.7708 0.7730 0.8735 0.109 Uiso 0.527(5) 1 calc PR A 1
H3SB H 0.7334 0.8410 0.8319 0.109 Uiso 0.527(5) 1 calc PR A 1
C4S C 0.6743(9) 0.7519(10) 0.8455(8) 0.048(3) Uani 0.527(5) 1 d PU A 1
H4SA H 0.6894 0.6946 0.8475 0.058 Uiso 0.527(5) 1 calc PR A 1
H4SB H 0.6528 0.7616 0.8040 0.058 Uiso 0.527(5) 1 calc PR A 1
C5S C 0.6033(9) 0.7705(10) 0.9023(8) 0.047(3) Uani 0.527(5) 1 d PU A 1
H5SA H 0.6208 0.7527 0.9443 0.057 Uiso 0.527(5) 1 calc PR A 1
H5SB H 0.5918 0.8282 0.9050 0.057 Uiso 0.527(5) 1 calc PR A 1
C6S C 0.5260(12) 0.7416(12) 0.9056(10) 0.080(3) Uani 0.527(5) 1 d PU A 1
H6SA H 0.4815 0.7669 0.9437 0.119 Uiso 0.527(5) 1 calc PR A 1
H6SB H 0.5322 0.6850 0.9131 0.119 Uiso 0.527(5) 1 calc PR A 1
H6SC H 0.5102 0.7527 0.8622 0.119 Uiso 0.527(5) 1 calc PR A 1
C7S C 0.2123(15) 0.0705(14) 0.3668(13) 0.093(3) Uani 0.473(5) 1 d PU A 2
H7SA H 0.2480 0.0741 0.3986 0.139 Uiso 0.473(5) 1 calc PR A 2
H7SB H 0.1877 0.1230 0.3574 0.139 Uiso 0.473(5) 1 calc PR A 2
H7SC H 0.2471 0.0461 0.3237 0.139 Uiso 0.473(5) 1 calc PR A 2
C8S C 0.1390(15) 0.0197(14) 0.4002(13) 0.091(4) Uani 0.473(5) 1 d PU A 2
H8SA H 0.0846 0.0540 0.4158 0.110 Uiso 0.473(5) 1 calc PR A 2
H8SB H 0.1514 -0.0081 0.4409 0.110 Uiso 0.473(5) 1 calc PR A 2
C9S C 0.1307(15) -0.0413(14) 0.3464(12) 0.091(4) Uani 0.473(5) 1 d PU A 2
H9SA H 0.1040 -0.0126 0.3127 0.109 Uiso 0.473(5) 1 calc PR A 2
H9SB H 0.1890 -0.0627 0.3209 0.109 Uiso 0.473(5) 1 calc PR A 2
C10S C 0.0867(11) -0.1024(11) 0.3695(10) 0.048(3) Uani 0.473(5) 1 d PU A 2
H10A H 0.0251 -0.0840 0.3837 0.058 Uiso 0.473(5) 1 calc PR A 2
H10B H 0.1036 -0.1255 0.4102 0.058 Uiso 0.473(5) 1 calc PR A 2
C11S C 0.1055(11) -0.1692(11) 0.3086(9) 0.047(3) Uani 0.473(5) 1 d PU A 2
H11C H 0.0911 -0.1450 0.2672 0.057 Uiso 0.473(5) 1 calc PR A 2
H11D H 0.1670 -0.1886 0.2958 0.057 Uiso 0.473(5) 1 calc PR A 2
C12S C 0.0591(14) -0.2314(13) 0.3293(12) 0.080(3) Uani 0.473(5) 1 d PU A 2
H12B H 0.0794 -0.2737 0.2953 0.119 Uiso 0.473(5) 1 calc PR A 2
H12C H -0.0012 -0.2145 0.3331 0.119 Uiso 0.473(5) 1 calc PR A 2
H12D H 0.0662 -0.2503 0.3741 0.119 Uiso 0.473(5) 1 calc PR A 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
Lu1A N1A 2.325(7) . ?
Lu1A C30A 2.367(8) . ?
Lu1A N2A 2.439(5) . ?
Lu1A C10A 2.825(9) . ?
Lu1A Lu1C 3.3901(6) . ?
Lu1A Lu1B 3.3995(6) . ?
Lu1A H1 2.139(7) . ?
Lu1A H3 2.129(7) . ?
Lu1A H4 2.333(7) . ?
Lu1A H5 2.328(7) . ?
Si1A C30A 1.814(8) . ?
Si1A C31A 1.820(10) . ?
Si1A C32A 1.887(9) . ?
Si1A C33A 1.889(9) . ?
N1A C10A 1.367(10) . ?
N1A C1A 1.418(10) . ?
N2A C14A 1.328(9) . ?
N2A C10A 1.406(11) . ?
C1A C6A 1.343(11) . ?
C1A C2A 1.401(11) . ?
C2A C3A 1.385(13) . ?
C2A C7A 1.472(13) . ?
C3A C4A 1.369(14) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.385(12) . ?
C4A C8A 1.510(14) . ?
C5A C6A 1.411(12) . ?
C5A H5AA 0.9500 . ?
C6A C9A 1.504(11) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.401(11) . ?
C11A C12A 1.365(11) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.392(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.400(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.477(12) . ?
C15A C20A 1.379(11) . ?
C15A C16A 1.389(11) . ?
C16A C17A 1.403(12) . ?
C16A C21A 1.492(12) . ?
C17A C18A 1.391(12) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.369(13) . ?
C18A C24A 1.531(14) . ?
C19A C20A 1.420(12) . ?
C19A H19A 0.9500 . ?
C20A C27A 1.500(12) . ?
C21A C22A 1.540(12) . ?
C21A C23A 1.576(12) . ?
C21A H21A 1.0000 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A C25A 1.507(14) . ?
C24A C26A 1.514(14) . ?
C24A H24A 1.0000 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.508(11) . ?
C27A C29A 1.563(11) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9900 . ?
C30A H30F 0.9900 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
Lu1B N1B 2.262(6) . ?
Lu1B O1B 2.284(6) . ?
Lu1B N2B 2.493(6) . ?
Lu1B C10B 2.843(8) . ?
Lu1B Lu1C 3.3259(6) . ?
Lu1B H1 2.132(7) . ?
Lu1B H2 2.110(9) . ?
Lu1B H4 2.311(6) . ?
Lu1B H5 2.301(7) . ?
O1B C33B 1.404(11) . ?
O1B C30B 1.473(11) . ?
N1B C10B 1.380(10) . ?
N1B C1B 1.395(10) . ?
N2B C14B 1.328(10) . ?
N2B C10B 1.381(10) . ?
C1B C2B 1.394(12) . ?
C1B C6B 1.405(11) . ?
C2B C3B 1.415(12) . ?
C2B C7B 1.484(11) . ?
C3B C4B 1.388(12) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.373(13) . ?
C4B C8B 1.515(13) . ?
C5B C6B 1.374(12) . ?
C5B H5BA 0.9500 . ?
C6B C9B 1.502(13) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C11B 1.385(10) . ?
C11B C12B 1.378(12) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.359(12) . ?
C12B H12E 0.9500 . ?
C13B C14B 1.368(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.470(12) . ?
C15B C20B 1.391(11) . ?
C15B C16B 1.412(11) . ?
C16B C17B 1.367(12) . ?
C16B C21B 1.516(11) . ?
C17B C18B 1.358(13) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.420(13) . ?
C18B C24B 1.555(14) . ?
C19B C20B 1.375(12) . ?
C19B H19B 0.9500 . ?
C20B C27B 1.505(12) . ?
C21B C22B 1.541(11) . ?
C21B C23B 1.563(11) . ?
C21B H21B 1.0000 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B C26B 1.430(16) . ?
C24B C25B 1.530(13) . ?
C24B H24B 1.0000 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.526(13) . ?
C27B C29B 1.540(12) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B C31B 1.503(12) . ?
C30B H30B 0.9900 . ?
C30B H30C 0.9900 . ?
C31B C32B 1.489(13) . ?
C31B H31D 0.9900 . ?
C31B H31E 0.9900 . ?
C32B C33B 1.476(14) . ?
C32B H32D 0.9900 . ?
C32B H32E 0.9900 . ?
C33B H33D 0.9900 . ?
C33B H33E 0.9900 . ?
Lu1C N1C 2.241(6) . ?
Lu1C O1C 2.323(6) . ?
Lu1C N2C 2.498(7) . ?
Lu1C C10C 2.828(8) . ?
Lu1C H2 2.113(8) . ?
Lu1C H3 2.127(7) . ?
Lu1C H4 2.308(7) . ?
Lu1C H5 2.302(7) . ?
O1C C33C 1.451(10) . ?
O1C C30C 1.487(9) . ?
N1C C10C 1.333(11) . ?
N1C C1C 1.452(11) . ?
N2C C14C 1.333(11) . ?
N2C C10C 1.356(11) . ?
C1C C2C 1.395(12) . ?
C1C C6C 1.412(11) . ?
C2C C3C 1.413(13) . ?
C2C C7C 1.513(12) . ?
C3C C4C 1.404(12) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.367(12) . ?
C4C C8C 1.446(13) . ?
C5C C6C 1.412(12) . ?
C5C H5CA 0.9500 . ?
C6C C9C 1.487(11) . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C C11C 1.401(11) . ?
C11C C12C 1.339(13) . ?
C11C H11E 0.9500 . ?
C12C C13C 1.415(14) . ?
C12C H12F 0.9500 . ?
C13C C14C 1.379(12) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.500(13) . ?
C15C C16C 1.330(13) . ?
C15C C20C 1.479(13) . ?
C16C C17C 1.386(13) . ?
C16C C21C 1.517(12) . ?
C17C C18C 1.394(12) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.348(13) . ?
C18C C24C 1.544(14) . ?
C19C C20C 1.364(13) . ?
C19C H19C 0.9500 . ?
C20C C27C 1.494(14) . ?
C21C C23C 1.478(14) . ?
C21C C22C 1.562(13) . ?
C21C H21C 1.0000 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C C26C 1.499(13) . ?
C24C C25C 1.546(13) . ?
C24C H24C 1.0000 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C C28C 1.472(14) . ?
C27C C29C 1.506(13) . ?
C27C H27C 1.0000 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C30C C31C 1.441(13) . ?
C30C H30D 0.9900 . ?
C30C H30E 0.9900 . ?
C31C C32C 1.427(13) . ?
C31C H31F 0.9900 . ?
C31C H31G 0.9900 . ?
C32C C33C 1.520(12) . ?
C32C H32F 0.9900 . ?
C32C H32G 0.9900 . ?
C33C H33F 0.9900 . ?
C33C H33G 0.9900 . ?
C1S C2S 1.35(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.38(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.38(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.41(2) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.40(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S C8S 1.57(3) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.57(3) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.35(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.65(2) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.38(3) . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Lu1A C30A 114.1(3) . . ?
N1A Lu1A N2A 58.4(2) . . ?
C30A Lu1A N2A 91.6(2) . . ?
N1A Lu1A C10A 28.7(2) . . ?
C30A Lu1A C10A 107.0(3) . . ?
N2A Lu1A C10A 29.8(2) . . ?
N1A Lu1A Lu1C 130.34(16) . . ?
C30A Lu1A Lu1C 114.9(2) . . ?
N2A Lu1A Lu1C 112.78(14) . . ?
C10A Lu1A Lu1C 124.17(17) . . ?
N1A Lu1A Lu1B 112.03(16) . . ?
C30A Lu1A Lu1B 107.68(18) . . ?
N2A Lu1A Lu1B 160.66(15) . . ?
C10A Lu1A Lu1B 137.39(19) . . ?
Lu1C Lu1A Lu1B 58.662(12) . . ?
N1A Lu1A H1 88.5(3) . . ?
C30A Lu1A H1 93.5(4) . . ?
N2A Lu1A H1 145.4(3) . . ?
C10A Lu1A H1 117.1(3) . . ?
Lu1C Lu1A H1 95.84(18) . . ?
Lu1B Lu1A H1 37.18(18) . . ?
N1A Lu1A H3 119.0(3) . . ?
C30A Lu1A H3 106.2(4) . . ?
N2A Lu1A H3 77.4(2) . . ?
C10A Lu1A H3 97.5(3) . . ?
Lu1C Lu1A H3 37.17(18) . . ?
Lu1B Lu1A H3 95.83(18) . . ?
H1 Lu1A H3 133.0(3) . . ?
N1A Lu1A H4 94.8(2) . . ?
C30A Lu1A H4 146.7(2) . . ?
N2A Lu1A H4 118.5(2) . . ?
C10A Lu1A H4 106.3(2) . . ?
Lu1C Lu1A H4 42.78(17) . . ?
Lu1B Lu1A H4 42.69(16) . . ?
H1 Lu1A H4 70.1(3) . . ?
H3 Lu1A H4 70.3(3) . . ?
N1A Lu1A H5 154.4(2) . . ?
C30A Lu1A H5 82.5(3) . . ?
N2A Lu1A H5 144.2(2) . . ?
C10A Lu1A H5 166.8(2) . . ?
Lu1C Lu1A H5 42.64(18) . . ?
Lu1B Lu1A H5 42.44(18) . . ?
H1 Lu1A H5 70.4(2) . . ?
H3 Lu1A H5 70.6(2) . . ?
H4 Lu1A H5 64.9(3) . . ?
C30A Si1A C31A 112.0(4) . . ?
C30A Si1A C32A 115.2(4) . . ?
C31A Si1A C32A 106.2(4) . . ?
C30A Si1A C33A 109.6(4) . . ?
C31A Si1A C33A 108.0(4) . . ?
C32A Si1A C33A 105.4(4) . . ?
C10A N1A C1A 121.3(7) . . ?
C10A N1A Lu1A 96.4(5) . . ?
C1A N1A Lu1A 141.7(5) . . ?
C14A N2A C10A 120.4(7) . . ?
C14A N2A Lu1A 148.2(6) . . ?
C10A N2A Lu1A 90.5(4) . . ?
C6A C1A C2A 120.9(8) . . ?
C6A C1A N1A 118.5(7) . . ?
C2A C1A N1A 120.6(8) . . ?
C3A C2A C1A 117.8(9) . . ?
C3A C2A C7A 120.5(9) . . ?
C1A C2A C7A 121.7(9) . . ?
C4A C3A C2A 123.3(9) . . ?
C4A C3A H3AA 118.4 . . ?
C2A C3A H3AA 118.4 . . ?
C3A C4A C5A 116.9(9) . . ?
C3A C4A C8A 122.5(9) . . ?
C5A C4A C8A 120.7(10) . . ?
C4A C5A C6A 121.5(9) . . ?
C4A C5A H5AA 119.3 . . ?
C6A C5A H5AA 119.3 . . ?
C1A C6A C5A 119.2(8) . . ?
C1A C6A C9A 123.1(8) . . ?
C5A C6A C9A 117.7(8) . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N1A C10A C11A 125.4(8) . . ?
N1A C10A N2A 114.0(7) . . ?
C11A C10A N2A 120.5(8) . . ?
N1A C10A Lu1A 54.9(4) . . ?
C11A C10A Lu1A 173.6(6) . . ?
N2A C10A Lu1A 59.7(4) . . ?
C12A C11A C10A 118.0(9) . . ?
C12A C11A H11A 121.0 . . ?
C10A C11A H11A 121.0 . . ?
C11A C12A C13A 121.2(8) . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A H12A 119.4 . . ?
C12A C13A C14A 119.6(7) . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A H13A 120.2 . . ?
N2A C14A C13A 120.2(8) . . ?
N2A C14A C15A 119.8(7) . . ?
C13A C14A C15A 120.0(7) . . ?
C20A C15A C16A 122.3(8) . . ?
C20A C15A C14A 118.9(8) . . ?
C16A C15A C14A 118.5(7) . . ?
C15A C16A C17A 117.6(8) . . ?
C15A C16A C21A 124.5(8) . . ?
C17A C16A C21A 117.9(8) . . ?
C18A C17A C16A 123.2(9) . . ?
C18A C17A H17A 118.4 . . ?
C16A C17A H17A 118.4 . . ?
C19A C18A C17A 116.0(9) . . ?
C19A C18A C24A 120.9(9) . . ?
C17A C18A C24A 123.1(9) . . ?
C18A C19A C20A 124.1(9) . . ?
C18A C19A H19A 118.0 . . ?
C20A C19A H19A 118.0 . . ?
C15A C20A C19A 116.7(8) . . ?
C15A C20A C27A 125.0(8) . . ?
C19A C20A C27A 118.2(8) . . ?
C16A C21A C22A 115.9(8) . . ?
C16A C21A C23A 107.5(7) . . ?
C22A C21A C23A 109.3(8) . . ?
C16A C21A H21A 108.0 . . ?
C22A C21A H21A 108.0 . . ?
C23A C21A H21A 108.0 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C25A C24A C26A 111.4(9) . . ?
C25A C24A C18A 111.6(9) . . ?
C26A C24A C18A 110.0(9) . . ?
C25A C24A H24A 107.9 . . ?
C26A C24A H24A 107.9 . . ?
C18A C24A H24A 107.9 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C20A C27A C28A 114.0(7) . . ?
C20A C27A C29A 110.2(7) . . ?
C28A C27A C29A 111.4(7) . . ?
C20A C27A H27A 107.0 . . ?
C28A C27A H27A 107.0 . . ?
C29A C27A H27A 107.0 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
Si1A C30A Lu1A 123.7(4) . . ?
Si1A C30A H30A 106.4 . . ?
Lu1A C30A H30A 106.4 . . ?
Si1A C30A H30F 106.4 . . ?
Lu1A C30A H30F 106.4 . . ?
H30A C30A H30F 106.5 . . ?
Si1A C31A H31A 109.5 . . ?
Si1A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
Si1A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
Si1A C32A H32A 109.5 . . ?
Si1A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
Si1A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
Si1A C33A H33A 109.5 . . ?
Si1A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
Si1A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N1B Lu1B O1B 131.8(2) . . ?
N1B Lu1B N2B 57.6(2) . . ?
O1B Lu1B N2B 83.7(2) . . ?
N1B Lu1B C10B 28.6(2) . . ?
O1B Lu1B C10B 109.3(2) . . ?
N2B Lu1B C10B 29.1(2) . . ?
N1B Lu1B Lu1C 105.75(17) . . ?
O1B Lu1B Lu1C 103.20(14) . . ?
N2B Lu1B Lu1C 159.53(15) . . ?
C10B Lu1B Lu1C 133.66(18) . . ?
N1B Lu1B Lu1A 117.33(18) . . ?
O1B Lu1B Lu1A 110.29(14) . . ?
N2B Lu1B Lu1A 135.53(15) . . ?
C10B Lu1B Lu1A 130.94(18) . . ?
Lu1C Lu1B Lu1A 60.527(12) . . ?
N1B Lu1B H1 109.8(4) . . ?
O1B Lu1B H1 103.3(3) . . ?
N2B Lu1B H1 99.2(2) . . ?
C10B Lu1B H1 105.6(3) . . ?
Lu1C Lu1B H1 97.86(17) . . ?
Lu1A Lu1B H1 37.33(17) . . ?
N1B Lu1B H2 90.1(5) . . ?
O1B Lu1B H2 89.6(6) . . ?
N2B Lu1B H2 124.2(2) . . ?
C10B Lu1B H2 109.5(4) . . ?
Lu1C Lu1B H2 38.1(2) . . ?
Lu1A Lu1B H2 98.6(2) . . ?
H1 Lu1B H2 135.9(3) . . ?
N1B Lu1B H4 147.0(2) . . ?
O1B Lu1B H4 76.8(2) . . ?
N2B Lu1B H4 155.0(2) . . ?
C10B Lu1B H4 173.7(3) . . ?
Lu1C Lu1B H4 43.90(17) . . ?
Lu1A Lu1B H4 43.20(18) . . ?
H1 Lu1B H4 70.7(2) . . ?
H2 Lu1B H4 71.7(3) . . ?
N1B Lu1B H5 83.0(2) . . ?
O1B Lu1B H5 141.9(2) . . ?
N2B Lu1B H5 134.1(2) . . ?
C10B Lu1B H5 108.4(3) . . ?
Lu1C Lu1B H5 43.76(18) . . ?
Lu1A Lu1B H5 43.05(17) . . ?
H1 Lu1B H5 71.0(3) . . ?
H2 Lu1B H5 73.1(5) . . ?
H4 Lu1B H5 65.7(2) . . ?
C33B O1B C30B 108.2(7) . . ?
C33B O1B Lu1B 129.1(6) . . ?
C30B O1B Lu1B 120.5(5) . . ?
C10B N1B C1B 119.1(6) . . ?
C10B N1B Lu1B 99.8(5) . . ?
C1B N1B Lu1B 141.1(5) . . ?
C14B N2B C10B 121.4(6) . . ?
C14B N2B Lu1B 148.6(5) . . ?
C10B N2B Lu1B 89.7(5) . . ?
C2B C1B N1B 119.8(7) . . ?
C2B C1B C6B 121.2(8) . . ?
N1B C1B C6B 119.0(8) . . ?
C1B C2B C3B 117.0(8) . . ?
C1B C2B C7B 121.5(8) . . ?
C3B C2B C7B 121.4(8) . . ?
C4B C3B C2B 122.8(9) . . ?
C4B C3B H3BA 118.6 . . ?
C2B C3B H3BA 118.6 . . ?
C5B C4B C3B 117.0(9) . . ?
C5B C4B C8B 123.3(9) . . ?
C3B C4B C8B 119.7(9) . . ?
C4B C5B C6B 123.6(9) . . ?
C4B C5B H5BA 118.2 . . ?
C6B C5B H5BA 118.2 . . ?
C5B C6B C1B 118.3(9) . . ?
C5B C6B C9B 120.7(8) . . ?
C1B C6B C9B 120.9(8) . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N1B C10B N2B 112.8(6) . . ?
N1B C10B C11B 126.8(8) . . ?
N2B C10B C11B 120.4(8) . . ?
N1B C10B Lu1B 51.6(4) . . ?
N2B C10B Lu1B 61.2(4) . . ?
C11B C10B Lu1B 175.0(7) . . ?
C12B C11B C10B 116.8(8) . . ?
C12B C11B H11B 121.6 . . ?
C10B C11B H11B 121.6 . . ?
C13B C12B C11B 121.7(8) . . ?
C13B C12B H12E 119.2 . . ?
C11B C12B H12E 119.2 . . ?
C12B C13B C14B 120.4(8) . . ?
C12B C13B H13B 119.8 . . ?
C14B C13B H13B 119.8 . . ?
N2B C14B C13B 119.2(8) . . ?
N2B C14B C15B 120.5(7) . . ?
C13B C14B C15B 120.3(8) . . ?
C20B C15B C16B 119.0(8) . . ?
C20B C15B C14B 119.9(7) . . ?
C16B C15B C14B 121.1(8) . . ?
C17B C16B C15B 119.7(8) . . ?
C17B C16B C21B 120.6(8) . . ?
C15B C16B C21B 119.7(7) . . ?
C18B C17B C16B 123.0(9) . . ?
C18B C17B H17B 118.5 . . ?
C16B C17B H17B 118.5 . . ?
C17B C18B C19B 117.2(9) . . ?
C17B C18B C24B 121.2(10) . . ?
C19B C18B C24B 121.7(10) . . ?
C20B C19B C18B 121.7(9) . . ?
C20B C19B H19B 119.2 . . ?
C18B C19B H19B 119.2 . . ?
C19B C20B C15B 119.5(8) . . ?
C19B C20B C27B 117.5(9) . . ?
C15B C20B C27B 122.9(8) . . ?
C16B C21B C22B 112.9(7) . . ?
C16B C21B C23B 111.4(7) . . ?
C22B C21B C23B 107.6(7) . . ?
C16B C21B H21B 108.3 . . ?
C22B C21B H21B 108.3 . . ?
C23B C21B H21B 108.3 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C26B C24B C25B 115.0(10) . . ?
C26B C24B C18B 117.1(10) . . ?
C25B C24B C18B 108.0(9) . . ?
C26B C24B H24B 105.2 . . ?
C25B C24B H24B 105.2 . . ?
C18B C24B H24B 105.2 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C20B C27B C28B 115.2(8) . . ?
C20B C27B C29B 109.8(8) . . ?
C28B C27B C29B 107.9(8) . . ?
C20B C27B H27B 107.9 . . ?
C28B C27B H27B 107.9 . . ?
C29B C27B H27B 107.9 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O1B C30B C31B 103.7(7) . . ?
O1B C30B H30B 111.0 . . ?
C31B C30B H30B 111.0 . . ?
O1B C30B H30C 111.0 . . ?
C31B C30B H30C 111.0 . . ?
H30B C30B H30C 109.0 . . ?
C32B C31B C30B 101.8(8) . . ?
C32B C31B H31D 111.4 . . ?
C30B C31B H31D 111.4 . . ?
C32B C31B H31E 111.4 . . ?
C30B C31B H31E 111.4 . . ?
H31D C31B H31E 109.3 . . ?
C33B C32B C31B 103.0(8) . . ?
C33B C32B H32D 111.2 . . ?
C31B C32B H32D 111.2 . . ?
C33B C32B H32E 111.2 . . ?
C31B C32B H32E 111.2 . . ?
H32D C32B H32E 109.1 . . ?
O1B C33B C32B 108.0(9) . . ?
O1B C33B H33D 110.1 . . ?
C32B C33B H33D 110.1 . . ?
O1B C33B H33E 110.1 . . ?
C32B C33B H33E 110.1 . . ?
H33D C33B H33E 108.4 . . ?
N1C Lu1C O1C 138.9(2) . . ?
N1C Lu1C N2C 56.0(3) . . ?
O1C Lu1C N2C 85.4(2) . . ?
N1C Lu1C C10C 27.5(3) . . ?
O1C Lu1C C10C 112.4(2) . . ?
N2C Lu1C C10C 28.6(2) . . ?
N1C Lu1C Lu1B 110.00(18) . . ?
O1C Lu1C Lu1B 109.68(12) . . ?
N2C Lu1C Lu1B 143.09(16) . . ?
C10C Lu1C Lu1B 131.50(19) . . ?
N1C Lu1C Lu1A 114.94(18) . . ?
O1C Lu1C Lu1A 93.51(13) . . ?
N2C Lu1C Lu1A 154.45(15) . . ?
C10C Lu1C Lu1A 136.78(17) . . ?
Lu1B Lu1C Lu1A 60.811(13) . . ?
N1C Lu1C H2 94.0(6) . . ?
O1C Lu1C H2 111.0(6) . . ?
N2C Lu1C H2 105.4(3) . . ?
C10C Lu1C H2 102.9(5) . . ?
Lu1B Lu1C H2 38.0(2) . . ?
Lu1A Lu1C H2 98.8(2) . . ?
N1C Lu1C H3 103.7(3) . . ?
O1C Lu1C H3 80.8(3) . . ?
N2C Lu1C H3 118.0(2) . . ?
C10C Lu1C H3 111.4(3) . . ?
Lu1B Lu1C H3 98.02(18) . . ?
Lu1A Lu1C H3 37.21(18) . . ?
H2 Lu1C H3 136.0(3) . . ?
N1C Lu1C H4 83.4(3) . . ?
O1C Lu1C H4 134.5(2) . . ?
N2C Lu1C H4 139.3(3) . . ?
C10C Lu1C H4 110.9(3) . . ?
Lu1B Lu1C H4 43.97(16) . . ?
Lu1A Lu1C H4 43.37(18) . . ?
H2 Lu1C H4 71.7(3) . . ?
H3 Lu1C H4 70.8(2) . . ?
N1C Lu1C H5 148.8(3) . . ?
O1C Lu1C H5 71.8(2) . . ?
N2C Lu1C H5 154.1(2) . . ?
C10C Lu1C H5 175.2(3) . . ?
Lu1B Lu1C H5 43.73(19) . . ?
Lu1A Lu1C H5 43.23(17) . . ?
H2 Lu1C H5 73.0(5) . . ?
H3 Lu1C H5 71.1(3) . . ?
H4 Lu1C H5 65.7(2) . . ?
C33C O1C C30C 106.9(6) . . ?
C33C O1C Lu1C 123.2(5) . . ?
C30C O1C Lu1C 120.8(5) . . ?
C10C N1C C1C 117.2(7) . . ?
C10C N1C Lu1C 101.6(6) . . ?
C1C N1C Lu1C 140.9(5) . . ?
C14C N2C C10C 118.9(7) . . ?
C14C N2C Lu1C 151.3(6) . . ?
C10C N2C Lu1C 89.3(5) . . ?
C2C C1C C6C 120.8(9) . . ?
C2C C1C N1C 119.1(8) . . ?
C6C C1C N1C 119.9(8) . . ?
C1C C2C C3C 118.6(8) . . ?
C1C C2C C7C 122.0(9) . . ?
C3C C2C C7C 119.3(9) . . ?
C4C C3C C2C 122.4(9) . . ?
C4C C3C H3CA 118.8 . . ?
C2C C3C H3CA 118.8 . . ?
C5C C4C C3C 116.4(9) . . ?
C5C C4C C8C 121.6(9) . . ?
C3C C4C C8C 121.9(9) . . ?
C4C C5C C6C 124.6(8) . . ?
C4C C5C H5CA 117.7 . . ?
C6C C5C H5CA 117.7 . . ?
C1C C6C C5C 117.0(8) . . ?
C1C C6C C9C 118.9(8) . . ?
C5C C6C C9C 124.0(8) . . ?
C2C C7C H7CA 109.5 . . ?
C2C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C2C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C4C C8C H8CA 109.5 . . ?
C4C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C4C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C6C C9C H9CA 109.5 . . ?
C6C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
C6C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
N1C C10C N2C 112.5(7) . . ?
N1C C10C C11C 125.8(9) . . ?
N2C C10C C11C 121.6(9) . . ?
N1C C10C Lu1C 50.9(4) . . ?
N2C C10C Lu1C 62.0(4) . . ?
C11C C10C Lu1C 171.2(6) . . ?
C12C C11C C10C 118.7(10) . . ?
C12C C11C H11E 120.7 . . ?
C10C C11C H11E 120.7 . . ?
C11C C12C C13C 120.4(9) . . ?
C11C C12C H12F 119.8 . . ?
C13C C12C H12F 119.8 . . ?
C14C C13C C12C 117.7(9) . . ?
C14C C13C H13C 121.2 . . ?
C12C C13C H13C 121.2 . . ?
N2C C14C C13C 122.4(9) . . ?
N2C C14C C15C 120.0(8) . . ?
C13C C14C C15C 117.6(9) . . ?
C16C C15C C20C 121.9(10) . . ?
C16C C15C C14C 123.9(9) . . ?
C20C C15C C14C 113.4(9) . . ?
C15C C16C C17C 119.2(9) . . ?
C15C C16C C21C 122.4(9) . . ?
C17C C16C C21C 118.4(9) . . ?
C16C C17C C18C 121.3(10) . . ?
C16C C17C H17C 119.3 . . ?
C18C C17C H17C 119.3 . . ?
C19C C18C C17C 117.8(9) . . ?
C19C C18C C24C 124.1(9) . . ?
C17C C18C C24C 118.1(9) . . ?
C18C C19C C20C 125.3(10) . . ?
C18C C19C H19C 117.4 . . ?
C20C C19C H19C 117.4 . . ?
C19C C20C C15C 114.1(10) . . ?
C19C C20C C27C 121.6(10) . . ?
C15C C20C C27C 124.1(9) . . ?
C23C C21C C16C 114.8(9) . . ?
C23C C21C C22C 110.4(8) . . ?
C16C C21C C22C 110.6(8) . . ?
C23C C21C H21C 106.9 . . ?
C16C C21C H21C 106.9 . . ?
C22C C21C H21C 106.9 . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21C C23C H23G 109.5 . . ?
C21C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C21C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C26C C24C C18C 113.7(8) . . ?
C26C C24C C25C 106.8(10) . . ?
C18C C24C C25C 118.9(8) . . ?
C26C C24C H24C 105.4 . . ?
C18C C24C H24C 105.4 . . ?
C25C C24C H24C 105.4 . . ?
C24C C25C H25G 109.5 . . ?
C24C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C24C C26C H26G 109.5 . . ?
C24C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C24C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C28C C27C C20C 110.1(9) . . ?
C28C C27C C29C 108.7(9) . . ?
C20C C27C C29C 112.8(9) . . ?
C28C C27C H27C 108.4 . . ?
C20C C27C H27C 108.4 . . ?
C29C C27C H27C 108.4 . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27C C29C H29G 109.5 . . ?
C27C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C31C C30C O1C 105.0(7) . . ?
C31C C30C H30D 110.8 . . ?
O1C C30C H30D 110.8 . . ?
C31C C30C H30E 110.8 . . ?
O1C C30C H30E 110.8 . . ?
H30D C30C H30E 108.8 . . ?
C32C C31C C30C 105.8(9) . . ?
C32C C31C H31F 110.6 . . ?
C30C C31C H31F 110.6 . . ?
C32C C31C H31G 110.6 . . ?
C30C C31C H31G 110.6 . . ?
H31F C31C H31G 108.7 . . ?
C31C C32C C33C 103.8(8) . . ?
C31C C32C H32F 111.0 . . ?
C33C C32C H32F 111.0 . . ?
C31C C32C H32G 111.0 . . ?
C33C C32C H32G 111.0 . . ?
H32F C32C H32G 109.0 . . ?
O1C C33C C32C 105.3(7) . . ?
O1C C33C H33F 110.7 . . ?
C32C C33C H33F 110.7 . . ?
O1C C33C H33G 110.7 . . ?
C32C C33C H33G 110.7 . . ?
H33F C33C H33G 108.8 . . ?
C1S C2S C3S 123(2) . . ?
C1S C2S H2SA 106.5 . . ?
C3S C2S H2SA 106.5 . . ?
C1S C2S H2SB 106.5 . . ?
C3S C2S H2SB 106.5 . . ?
H2SA C2S H2SB 106.5 . . ?
C4S C3S C2S 131(2) . . ?
C4S C3S H3SA 104.4 . . ?
C2S C3S H3SA 104.4 . . ?
C4S C3S H3SB 104.4 . . ?
C2S C3S H3SB 104.4 . . ?
H3SA C3S H3SB 105.6 . . ?
C3S C4S C5S 125.9(16) . . ?
C3S C4S H4SA 105.8 . . ?
C5S C4S H4SA 105.8 . . ?
C3S C4S H4SB 105.8 . . ?
C5S C4S H4SB 105.8 . . ?
H4SA C4S H4SB 106.2 . . ?
C6S C5S C4S 120.2(15) . . ?
C6S C5S H5SA 107.3 . . ?
C4S C5S H5SA 107.3 . . ?
C6S C5S H5SB 107.3 . . ?
C4S C5S H5SB 107.3 . . ?
H5SA C5S H5SB 106.9 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C7S C8S C9S 110.1(19) . . ?
C7S C8S H8SA 109.6 . . ?
C9S C8S H8SA 109.6 . . ?
C7S C8S H8SB 109.6 . . ?
C9S C8S H8SB 109.6 . . ?
H8SA C8S H8SB 108.2 . . ?
C10S C9S C8S 119(2) . . ?
C10S C9S H9SA 107.7 . . ?
C8S C9S H9SA 107.7 . . ?
C10S C9S H9SB 107.7 . . ?
C8S C9S H9SB 107.7 . . ?
H9SA C9S H9SB 107.1 . . ?
C9S C10S C11S 110.2(17) . . ?
C9S C10S H10A 109.6 . . ?
C11S C10S H10A 109.6 . . ?
C9S C10S H10B 109.6 . . ?
C11S C10S H10B 109.6 . . ?
H10A C10S H10B 108.1 . . ?
C12S C11S C10S 112.1(16) . . ?
C12S C11S H11C 109.2 . . ?
C10S C11S H11C 109.2 . . ?
C12S C11S H11D 109.2 . . ?
C10S C11S H11D 109.2 . . ?
H11C C11S H11D 107.9 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        23.73
_diffrn_measured_fraction_theta_full 0.928
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 986617'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4y

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H184.34 N6 O2 Si Y3'
_chemical_formula_weight         2013.87

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   16.2230(9)
_cell_length_b                   17.7813(9)
_cell_length_c                   20.8204(11)
_cell_angle_alpha                75.6470(10)
_cell_angle_beta                 84.2590(10)
_cell_angle_gamma                85.6350(10)
_cell_volume                     5781.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    650
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2163
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40315
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_sigmaI/netI    0.1457
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         24.13
_reflns_number_total             18151
_reflns_number_gt                9377
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.1500P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18151
_refine_ls_number_parameters     949
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2515
_refine_ls_wR_factor_gt          0.2136
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.000
_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
Y1A Y -0.08029(4) -0.21639(3) -0.24446(3) 0.03009(16) Uani 1 1 d . . .
Y1B Y -0.16648(4) -0.35833(3) -0.30333(3) 0.02887(15) Uani 1 1 d U A .
Y1C Y -0.29495(4) -0.21505(3) -0.25420(3) 0.03252(16) Uani 1 1 d U A .
H1 H -0.0609 -0.3125 -0.2815 0.043(10) Uiso 1 1 d R . .
H2 H -0.2909 -0.3165 -0.2884 0.043(10) Uiso 1 1 d R . .
H3 H -0.1994 -0.1558 -0.2359 0.043(10) Uiso 1 1 d R . .
H4 H -0.1738 -0.2292 -0.3116 0.052(13) Uiso 1 1 d R . .
H5 H -0.1882 -0.2959 -0.2181 0.052(13) Uiso 1 1 d R . .
N1A N -0.0354(3) -0.0989(3) -0.3100(2) 0.0371(14) Uani 1 1 d . A .
N2A N 0.0660(3) -0.1942(3) -0.2936(2) 0.0312(13) Uani 1 1 d . A .
N1B N -0.1533(3) -0.3366(2) -0.4173(2) 0.0266(12) Uani 1 1 d . . .
N2B N -0.1485(3) -0.4654(3) -0.3648(2) 0.0282(12) Uani 1 1 d . . .
N1C N -0.3778(3) -0.2769(3) -0.1631(2) 0.0360(14) Uani 1 1 d . . .
N2C N -0.4181(3) -0.1505(3) -0.2044(3) 0.0360(14) Uani 1 1 d . . .
C1A C -0.0649(4) -0.0201(3) -0.3356(3) 0.0334(16) Uani 1 1 d . . .
C2A C -0.0941(4) 0.0048(3) -0.3990(3) 0.0386(18) Uani 1 1 d . A .
C3A C -0.1267(4) 0.0808(3) -0.4203(3) 0.0375(18) Uani 1 1 d . . .
H3AA H -0.1476 0.0971 -0.4629 0.045 Uiso 1 1 calc R A .
C4A C -0.1292(4) 0.1343(3) -0.3792(3) 0.0396(18) Uani 1 1 d . A .
C5A C -0.0963(4) 0.1090(4) -0.3191(3) 0.0389(17) Uani 1 1 d . . .
H5AA H -0.0959 0.1448 -0.2921 0.047 Uiso 1 1 calc R A .
C6A C -0.0632(4) 0.0328(3) -0.2951(3) 0.0387(18) Uani 1 1 d . A .
C7A C -0.0912(4) -0.0504(3) -0.4439(3) 0.0395(18) Uani 1 1 d . . .
H7AA H -0.1227 -0.0268 -0.4824 0.059 Uiso 1 1 calc R A .
H7AB H -0.1155 -0.0991 -0.4193 0.059 Uiso 1 1 calc R . .
H7AC H -0.0334 -0.0610 -0.4593 0.059 Uiso 1 1 calc R . .
C8A C -0.1612(4) 0.2156(4) -0.4037(4) 0.055(2) Uani 1 1 d . . .
H8AA H -0.1876 0.2351 -0.3661 0.083 Uiso 1 1 calc R A .
H8AB H -0.2020 0.2175 -0.4358 0.083 Uiso 1 1 calc R . .
H8AC H -0.1152 0.2479 -0.4253 0.083 Uiso 1 1 calc R . .
C9A C -0.0300(5) 0.0061(4) -0.2288(3) 0.053(2) Uani 1 1 d . . .
H9AA H 0.0274 -0.0146 -0.2341 0.079 Uiso 1 1 calc R A .
H9AB H -0.0640 -0.0346 -0.2006 0.079 Uiso 1 1 calc R . .
H9AC H -0.0313 0.0500 -0.2081 0.079 Uiso 1 1 calc R . .
C10A C 0.0441(3) -0.1202(3) -0.3275(3) 0.0293(15) Uani 1 1 d . A .
C11A C 0.1003(4) -0.0742(3) -0.3735(3) 0.0386(18) Uani 1 1 d . . .
H11A H 0.0847 -0.0225 -0.3959 0.046 Uiso 1 1 calc R A .
C12A C 0.1775(4) -0.1058(4) -0.3853(3) 0.0402(18) Uani 1 1 d . A .
H12A H 0.2164 -0.0762 -0.4169 0.048 Uiso 1 1 calc R . .
C13A C 0.2003(4) -0.1817(3) -0.3511(3) 0.0352(17) Uani 1 1 d . . .
H13A H 0.2542 -0.2038 -0.3598 0.042 Uiso 1 1 calc R A .
C14A C 0.1444(3) -0.2234(3) -0.3054(3) 0.0281(15) Uani 1 1 d . A .
C15A C 0.1706(4) -0.3024(3) -0.2652(3) 0.0318(16) Uani 1 1 d . . .
C16A C 0.2109(4) -0.3093(3) -0.2074(3) 0.0403(18) Uani 1 1 d . A .
C17A C 0.2403(4) -0.3838(4) -0.1735(4) 0.049(2) Uani 1 1 d . . .
H17A H 0.2673 -0.3889 -0.1341 0.059 Uiso 1 1 calc R A .
C18A C 0.2316(5) -0.4479(4) -0.1950(4) 0.054(2) Uani 1 1 d . A .
C19A C 0.1918(4) -0.4402(4) -0.2521(3) 0.0465(19) Uani 1 1 d . . .
H19A H 0.1851 -0.4854 -0.2673 0.056 Uiso 1 1 calc R A .
C20A C 0.1613(3) -0.3686(3) -0.2882(3) 0.0307(16) Uani 1 1 d . A .
C21A C 0.2267(5) -0.2385(4) -0.1819(4) 0.053(2) Uani 1 1 d . . .
H21A H 0.1843 -0.1968 -0.1998 0.064 Uiso 1 1 calc R A .
C22A C 0.2161(6) -0.2525(5) -0.1066(4) 0.0812(14) Uani 1 1 d U A .
H22A H 0.1994 -0.2034 -0.0944 0.122 Uiso 1 1 calc R . .
H22B H 0.2688 -0.2732 -0.0881 0.122 Uiso 1 1 calc R . .
H22C H 0.1733 -0.2900 -0.0886 0.122 Uiso 1 1 calc R . .
C23A C 0.3105(6) -0.2079(5) -0.2089(5) 0.086(2) Uani 1 1 d U A .
H23A H 0.3134 -0.1929 -0.2576 0.129 Uiso 1 1 calc R . .
H23B H 0.3539 -0.2484 -0.1945 0.129 Uiso 1 1 calc R . .
H23C H 0.3189 -0.1624 -0.1920 0.129 Uiso 1 1 calc R . .
C24A C 0.2618(5) -0.5278(4) -0.1534(4) 0.0676(13) Uani 1 1 d . . .
H24A H 0.2547 -0.5235 -0.1061 0.081 Uiso 1 1 calc R A .
C25A C 0.2190(5) -0.5953(4) -0.1542(4) 0.077(3) Uani 1 1 d . A .
H25A H 0.2430 -0.6409 -0.1236 0.115 Uiso 1 1 calc R . .
H25B H 0.2247 -0.6034 -0.1993 0.115 Uiso 1 1 calc R . .
H25C H 0.1601 -0.5876 -0.1401 0.115 Uiso 1 1 calc R . .
C26A C 0.3493(6) -0.5376(5) -0.1683(5) 0.0924(11) Uani 1 1 d U A .
H26A H 0.3705 -0.5859 -0.1393 0.139 Uiso 1 1 calc R . .
H26B H 0.3768 -0.4936 -0.1610 0.139 Uiso 1 1 calc R . .
H26C H 0.3607 -0.5401 -0.2149 0.139 Uiso 1 1 calc R . .
C27A C 0.1220(4) -0.3629(3) -0.3529(3) 0.0352(17) Uani 1 1 d . . .
H27A H 0.0857 -0.3140 -0.3612 0.042 Uiso 1 1 calc R A .
C28A C 0.1868(4) -0.3554(4) -0.4121(3) 0.0395(18) Uani 1 1 d . A .
H28A H 0.2189 -0.3098 -0.4159 0.059 Uiso 1 1 calc R . .
H28B H 0.1590 -0.3495 -0.4529 0.059 Uiso 1 1 calc R . .
H28C H 0.2241 -0.4022 -0.4057 0.059 Uiso 1 1 calc R . .
C29A C 0.0672(4) -0.4290(3) -0.3492(3) 0.0362(17) Uani 1 1 d . A .
H29A H 0.0321 -0.4383 -0.3072 0.054 Uiso 1 1 calc R . .
H29B H 0.1019 -0.4761 -0.3514 0.054 Uiso 1 1 calc R . .
H29C H 0.0322 -0.4155 -0.3865 0.054 Uiso 1 1 calc R . .
C30A C -0.0635(3) -0.2411(3) -0.1250(2) 0.0194(13) Uani 1 1 d . A .
H30A H -0.1045 -0.2808 -0.1056 0.023 Uiso 0.667(2) 1 calc PR A 1
H30B H -0.0089 -0.2701 -0.1214 0.023 Uiso 0.667(2) 1 calc PR A 1
H30C H -0.0368 -0.1983 -0.1139 0.023 Uiso 0.333(2) 1 d PR A 2
H30D H -0.1167 -0.2514 -0.0975 0.023 Uiso 0.333(2) 1 d PR A 2
Si1A Si -0.06516(15) -0.18965(13) -0.06270(11) 0.0268(5) Uani 0.667(2) 1 d P A
1
C31A C -0.0628(8) -0.2534(6) 0.0268(5) 0.0660(15) Uani 0.667(2) 1 d P A 1
H31A H -0.0096 -0.2833 0.0315 0.099 Uiso 0.667(2) 1 calc PR A 1
H31B H -0.1080 -0.2891 0.0361 0.099 Uiso 0.667(2) 1 calc PR A 1
H31C H -0.0697 -0.2201 0.0583 0.099 Uiso 0.667(2) 1 calc PR A 1
C32A C 0.0249(8) -0.1262(6) -0.0755(5) 0.0660(15) Uani 0.667(2) 1 d P A 1
H32A H 0.0439 -0.1119 -0.1229 0.099 Uiso 0.667(2) 1 calc PR A 1
H32B H 0.0701 -0.1544 -0.0502 0.099 Uiso 0.667(2) 1 calc PR A 1
H32C H 0.0077 -0.0790 -0.0603 0.099 Uiso 0.667(2) 1 calc PR A 1
C33A C -0.1611(8) -0.1238(6) -0.0670(6) 0.0660(15) Uani 0.667(2) 1 d P A 1
H33A H -0.1743 -0.1053 -0.1134 0.099 Uiso 0.667(2) 1 calc PR A 1
H33B H -0.1519 -0.0793 -0.0492 0.099 Uiso 0.667(2) 1 calc PR A 1
H33C H -0.2074 -0.1523 -0.0406 0.099 Uiso 0.667(2) 1 calc PR A 1
Si1' Si 0.0042(3) -0.3273(3) -0.1184(2) 0.0268(5) Uani 0.333(2) 1 d P A 2
H1A' H 0.0856 -0.3010 -0.1232 0.032 Uiso 0.333(2) 1 d PR A 2
H1B' H -0.0020 -0.3509 -0.1780 0.032 Uiso 0.333(2) 1 d PR A 2
C31' C 0.0039(8) -0.4263(6) -0.0474(5) 0.0660(15) Uani 0.667(2) 1 d P A 2
H31D H 0.0096 -0.3772 -0.0782 0.079 Uiso 0.333(2) 1 calc PR A 2
C32' C 0.0615(8) -0.4830(6) -0.0431(6) 0.0660(15) Uani 0.667(2) 1 d P . 2
H32D H 0.1073 -0.4741 -0.0757 0.079 Uiso 0.667(2) 1 calc PR A 2
C33' C -0.0641(8) -0.4436(6) -0.0042(5) 0.0660(15) Uani 0.667(2) 1 d P . 2
H33D H -0.1114 -0.4085 -0.0054 0.079 Uiso 0.667(2) 1 calc PR A 2
C1B C -0.1560(3) -0.2770(3) -0.4779(3) 0.0263(15) Uani 1 1 d . A .
C2B C -0.0927(3) -0.2265(3) -0.4984(3) 0.0300(15) Uani 1 1 d . . .
C3B C -0.0953(3) -0.1708(3) -0.5590(3) 0.0307(16) Uani 1 1 d . A .
H3BA H -0.0513 -0.1366 -0.5732 0.037 Uiso 1 1 calc R . .
C4B C -0.1600(4) -0.1641(3) -0.5986(3) 0.0364(17) Uani 1 1 d . . .
C5B C -0.2232(4) -0.2135(3) -0.5758(3) 0.0348(17) Uani 1 1 d . A .
H5BA H -0.2690 -0.2083 -0.6020 0.042 Uiso 1 1 calc R . .
C6B C -0.2241(3) -0.2696(3) -0.5175(3) 0.0336(17) Uani 1 1 d . . .
C7B C -0.0176(3) -0.2358(3) -0.4594(3) 0.0352(17) Uani 1 1 d . A .
H7BA H -0.0354 -0.2367 -0.4128 0.053 Uiso 1 1 calc R . .
H7BB H 0.0180 -0.1922 -0.4781 0.053 Uiso 1 1 calc R . .
H7BC H 0.0135 -0.2847 -0.4617 0.053 Uiso 1 1 calc R . .
C8B C -0.1574(4) -0.1067(4) -0.6668(3) 0.048(2) Uani 1 1 d . A .
H8BA H -0.1022 -0.1103 -0.6900 0.072 Uiso 1 1 calc R . .
H8BB H -0.1692 -0.0537 -0.6610 0.072 Uiso 1 1 calc R . .
H8BC H -0.1991 -0.1191 -0.6930 0.072 Uiso 1 1 calc R . .
C9B C -0.2938(4) -0.3250(4) -0.4952(3) 0.0444(19) Uani 1 1 d . A .
H9BA H -0.3069 -0.3333 -0.4470 0.067 Uiso 1 1 calc R . .
H9BB H -0.2763 -0.3748 -0.5058 0.067 Uiso 1 1 calc R . .
H9BC H -0.3430 -0.3028 -0.5182 0.067 Uiso 1 1 calc R . .
C10B C -0.1388(3) -0.4091(3) -0.4247(3) 0.0266(15) Uani 1 1 d . A .
C11B C -0.1150(4) -0.4317(4) -0.4843(3) 0.0383(18) Uani 1 1 d . . .
H11B H -0.1057 -0.3934 -0.5248 0.046 Uiso 1 1 calc R A .
C12B C -0.1053(4) -0.5078(3) -0.4839(3) 0.0428(19) Uani 1 1 d . A .
H12B H -0.0894 -0.5233 -0.5241 0.051 Uiso 1 1 calc R . .
C13B C -0.1187(4) -0.5640(4) -0.4239(3) 0.047(2) Uani 1 1 d . . .
H13B H -0.1143 -0.6177 -0.4237 0.056 Uiso 1 1 calc R A .
C14B C -0.1384(4) -0.5417(3) -0.3651(3) 0.0304(16) Uani 1 1 d . A .
C15B C -0.1532(4) -0.6015(3) -0.3034(3) 0.0311(16) Uani 1 1 d . . .
C16B C -0.0890(4) -0.6485(3) -0.2723(3) 0.0331(16) Uani 1 1 d . A .
C17B C -0.1065(4) -0.7081(4) -0.2170(3) 0.0399(18) Uani 1 1 d . . .
H17B H -0.0616 -0.7395 -0.1969 0.048 Uiso 1 1 calc R A .
C18B C -0.1868(4) -0.7245(3) -0.1892(3) 0.0402(18) Uani 1 1 d . A .
C19B C -0.2497(4) -0.6786(3) -0.2216(3) 0.0394(18) Uani 1 1 d . . .
H19B H -0.3053 -0.6890 -0.2043 0.047 Uiso 1 1 calc R A .
C20B C -0.2375(4) -0.6185(3) -0.2774(3) 0.0355(17) Uani 1 1 d . A .
C21B C 0.0020(4) -0.6391(4) -0.3009(3) 0.0419(17) Uani 1 1 d U . .
H21B H 0.0044 -0.5883 -0.3348 0.050 Uiso 1 1 calc R A .
C22B C 0.0321(6) -0.7030(5) -0.3365(4) 0.0812(14) Uani 1 1 d U A .
H22D H 0.0897 -0.6952 -0.3548 0.122 Uiso 1 1 calc R . .
H22E H -0.0029 -0.7009 -0.3727 0.122 Uiso 1 1 calc R . .
H22F H 0.0288 -0.7538 -0.3048 0.122 Uiso 1 1 calc R . .
C23B C 0.0606(4) -0.6371(4) -0.2487(3) 0.051(2) Uani 1 1 d . A .
H23D H 0.1162 -0.6254 -0.2704 0.076 Uiso 1 1 calc R . .
H23E H 0.0632 -0.6878 -0.2166 0.076 Uiso 1 1 calc R . .
H23F H 0.0403 -0.5968 -0.2254 0.076 Uiso 1 1 calc R . .
C24B C -0.2069(5) -0.7883(4) -0.1267(4) 0.0676(13) Uani 1 1 d U . .
H24B H -0.2543 -0.8155 -0.1361 0.081 Uiso 1 1 calc R A .
C25B C -0.2364(7) -0.7567(5) -0.0683(4) 0.087(2) Uani 1 1 d U A .
H25D H -0.2909 -0.7298 -0.0752 0.130 Uiso 1 1 calc R . .
H25E H -0.1970 -0.7200 -0.0629 0.130 Uiso 1 1 calc R . .
H25F H -0.2407 -0.7994 -0.0282 0.130 Uiso 1 1 calc R . .
C26B C -0.1364(6) -0.8508(5) -0.1093(5) 0.0924(11) Uani 1 1 d U A .
H26D H -0.1572 -0.8944 -0.0741 0.139 Uiso 1 1 calc R . .
H26E H -0.0910 -0.8285 -0.0938 0.139 Uiso 1 1 calc R . .
H26F H -0.1161 -0.8693 -0.1489 0.139 Uiso 1 1 calc R . .
C27B C -0.3104(4) -0.5739(4) -0.3115(4) 0.050(2) Uani 1 1 d . . .
H27B H -0.2882 -0.5313 -0.3488 0.060 Uiso 1 1 calc R A .
C28B C -0.3680(5) -0.5376(5) -0.2661(5) 0.081(3) Uani 1 1 d . A .
H28D H -0.4050 -0.4983 -0.2923 0.122 Uiso 1 1 calc R . .
H28E H -0.3358 -0.5129 -0.2403 0.122 Uiso 1 1 calc R . .
H28F H -0.4010 -0.5776 -0.2357 0.122 Uiso 1 1 calc R . .
C29B C -0.3548(5) -0.6277(5) -0.3417(5) 0.080(3) Uani 1 1 d . A .
H29D H -0.3980 -0.5977 -0.3684 0.119 Uiso 1 1 calc R . .
H29E H -0.3801 -0.6684 -0.3061 0.119 Uiso 1 1 calc R . .
H29F H -0.3147 -0.6518 -0.3702 0.119 Uiso 1 1 calc R . .
C1C C -0.3869(4) -0.3506(4) -0.1200(3) 0.0410(18) Uani 1 1 d . A .
C2C C -0.4323(4) -0.4054(4) -0.1378(3) 0.045(2) Uani 1 1 d . . .
C3C C -0.4353(4) -0.4810(4) -0.0969(4) 0.051(2) Uani 1 1 d . A .
H3CA H -0.4660 -0.5178 -0.1093 0.062 Uiso 1 1 calc R . .
C4C C -0.3957(4) -0.5033(4) -0.0402(4) 0.058(2) Uani 1 1 d . . .
C5C C -0.3518(5) -0.4478(5) -0.0226(4) 0.064(2) Uani 1 1 d . A .
H5CA H -0.3246 -0.4624 0.0173 0.077 Uiso 1 1 calc R . .
C6C C -0.3462(5) -0.3725(5) -0.0610(3) 0.057(2) Uani 1 1 d . . .
C7C C -0.4769(4) -0.3818(4) -0.1996(4) 0.055(2) Uani 1 1 d . A .
H7CA H -0.4975 -0.4279 -0.2091 0.083 Uiso 1 1 calc R . .
H7CB H -0.4388 -0.3565 -0.2369 0.083 Uiso 1 1 calc R . .
H7CC H -0.5238 -0.3454 -0.1932 0.083 Uiso 1 1 calc R . .
C8C C -0.3989(6) -0.5858(4) 0.0019(4) 0.087(3) Uani 1 1 d . A .
H8CA H -0.4549 -0.6040 0.0040 0.131 Uiso 1 1 calc R . .
H8CB H -0.3848 -0.5874 0.0469 0.131 Uiso 1 1 calc R . .
H8CC H -0.3590 -0.6196 -0.0180 0.131 Uiso 1 1 calc R . .
C9C C -0.2990(5) -0.3113(5) -0.0414(4) 0.077(3) Uani 1 1 d . A .
H9CA H -0.2813 -0.3321 0.0036 0.115 Uiso 1 1 calc R . .
H9CB H -0.3354 -0.2645 -0.0422 0.115 Uiso 1 1 calc R . .
H9CC H -0.2502 -0.2982 -0.0729 0.115 Uiso 1 1 calc R . .
C10C C -0.4304(3) -0.2172(3) -0.1555(3) 0.0327(16) Uani 1 1 d . A .
C11C C -0.4960(4) -0.2190(4) -0.1039(3) 0.047(2) Uani 1 1 d . . .
H11C H -0.5059 -0.2658 -0.0709 0.056 Uiso 1 1 calc R A .
C12C C -0.5439(4) -0.1538(4) -0.1024(4) 0.051(2) Uani 1 1 d . A .
H12C H -0.5860 -0.1539 -0.0672 0.061 Uiso 1 1 calc R . .
C13C C -0.5314(4) -0.0864(4) -0.1526(4) 0.051(2) Uani 1 1 d . . .
H13C H -0.5663 -0.0410 -0.1527 0.061 Uiso 1 1 calc R A .
C14C C -0.4683(4) -0.0859(4) -0.2020(3) 0.0416(18) Uani 1 1 d . A .
C15C C -0.4527(4) -0.0164(4) -0.2570(3) 0.0417(18) Uani 1 1 d . . .
C16C C -0.3949(4) 0.0368(4) -0.2503(4) 0.050(2) Uani 1 1 d . A .
C17C C -0.3825(4) 0.1023(4) -0.3017(4) 0.057(2) Uani 1 1 d . . .
H17C H -0.3423 0.1369 -0.2983 0.068 Uiso 1 1 calc R A .
C18C C -0.4260(4) 0.1196(4) -0.3578(4) 0.062(2) Uani 1 1 d . A .
C19C C -0.4868(4) 0.0683(4) -0.3611(4) 0.055(2) Uani 1 1 d . . .
H19C H -0.5189 0.0805 -0.3984 0.066 Uiso 1 1 calc R A .
C20C C -0.5017(4) 0.0009(3) -0.3121(4) 0.045(2) Uani 1 1 d . A .
C21C C -0.3498(4) 0.0246(4) -0.1897(4) 0.058(2) Uani 1 1 d . . .
H21C H -0.3561 -0.0302 -0.1634 0.070 Uiso 1 1 calc R A .
C22C C -0.3914(6) 0.0794(5) -0.1476(4) 0.0812(14) Uani 1 1 d U A .
H22G H -0.4508 0.0865 -0.1537 0.122 Uiso 1 1 calc R . .
H22H H -0.3662 0.1299 -0.1618 0.122 Uiso 1 1 calc R . .
H22I H -0.3835 0.0567 -0.1005 0.122 Uiso 1 1 calc R . .
C23C C -0.2563(4) 0.0385(5) -0.2048(4) 0.070(3) Uani 1 1 d . A .
H23G H -0.2310 0.0043 -0.2325 0.106 Uiso 1 1 calc R . .
H23H H -0.2297 0.0271 -0.1629 0.106 Uiso 1 1 calc R . .
H23I H -0.2489 0.0928 -0.2284 0.106 Uiso 1 1 calc R . .
C24C C -0.4111(5) 0.1918(4) -0.4145(4) 0.0676(13) Uani 1 1 d U . .
H24C H -0.3711 0.2218 -0.3986 0.081 Uiso 1 1 calc R A .
C25C C -0.3670(6) 0.1706(5) -0.4753(4) 0.083(2) Uani 1 1 d U A .
H25G H -0.3390 0.2158 -0.5032 0.124 Uiso 1 1 calc R . .
H25H H -0.4073 0.1545 -0.5006 0.124 Uiso 1 1 calc R . .
H25I H -0.3258 0.1277 -0.4616 0.124 Uiso 1 1 calc R . .
C26C C -0.4871(6) 0.2451(5) -0.4271(5) 0.0924(11) Uani 1 1 d U A .
H26G H -0.4709 0.2963 -0.4535 0.139 Uiso 1 1 calc R . .
H26H H -0.5158 0.2502 -0.3846 0.139 Uiso 1 1 calc R . .
H26I H -0.5242 0.2236 -0.4516 0.139 Uiso 1 1 calc R . .
C27C C -0.5697(4) -0.0498(4) -0.3173(4) 0.049(2) Uani 1 1 d . . .
H27C H -0.5657 -0.0983 -0.2808 0.058 Uiso 1 1 calc R A .
C28C C -0.6543(4) -0.0088(4) -0.3067(5) 0.075(3) Uani 1 1 d . A .
H28G H -0.6602 0.0022 -0.2625 0.113 Uiso 1 1 calc R . .
H28H H -0.6982 -0.0423 -0.3099 0.113 Uiso 1 1 calc R . .
H28I H -0.6589 0.0401 -0.3408 0.113 Uiso 1 1 calc R . .
C29C C -0.5645(5) -0.0734(5) -0.3826(4) 0.075(3) Uani 1 1 d . A .
H29G H -0.6087 -0.1084 -0.3815 0.113 Uiso 1 1 calc R . .
H29H H -0.5105 -0.1002 -0.3896 0.113 Uiso 1 1 calc R . .
H29I H -0.5709 -0.0270 -0.4191 0.113 Uiso 1 1 calc R . .
O1S O -0.3372(3) -0.14236(19) -0.35697(18) 0.0668(4) Uani 1 1 d DU . .
O2S O -0.1508(2) -0.4585(3) -0.20898(19) 0.0668(4) Uani 1 1 d DU . .
C1S C -0.3045(4) -0.0658(3) -0.3800(2) 0.0740(5) Uani 1 1 d DU A .
H1SA H -0.2440 -0.0707 -0.3759 0.089 Uiso 1 1 calc R . .
H1SB H -0.3297 -0.0329 -0.3504 0.089 Uiso 1 1 calc R . .
C2S C -0.3199(5) -0.0243(2) -0.4520(2) 0.0740(5) Uani 1 1 d DU . .
H2SA H -0.3758 0.0018 -0.4570 0.089 Uiso 1 1 calc R A .
H2SB H -0.2763 0.0115 -0.4747 0.089 Uiso 1 1 calc R . .
C3S C -0.3112(5) -0.1028(2) -0.4700(3) 0.0740(5) Uani 1 1 d DU A .
H3SA H -0.2518 -0.1146 -0.4816 0.089 Uiso 1 1 calc R . .
H3SB H -0.3408 -0.0984 -0.5102 0.089 Uiso 1 1 calc R . .
C4S C -0.3448(5) -0.1720(3) -0.4149(2) 0.0740(5) Uani 1 1 d DU A .
H4SA H -0.4031 -0.1809 -0.4196 0.089 Uiso 1 1 calc R . .
H4SB H -0.3101 -0.2205 -0.4139 0.089 Uiso 1 1 calc R . .
C5S C -0.2157(3) -0.4773(4) -0.1560(2) 0.0740(5) Uani 1 1 d DU A .
H5SA H -0.2647 -0.4928 -0.1735 0.089 Uiso 1 1 calc R . .
H5SB H -0.2324 -0.4308 -0.1387 0.089 Uiso 1 1 calc R . .
C6S C -0.1862(3) -0.5434(4) -0.0998(3) 0.0740(5) Uani 1 1 d DU . .
H6SA H -0.2180 -0.5902 -0.0945 0.089 Uiso 1 1 calc R A .
H6SB H -0.1909 -0.5278 -0.0571 0.089 Uiso 1 1 calc R . .
C7S C -0.0952(3) -0.5577(3) -0.1238(3) 0.0740(5) Uani 1 1 d DU A .
H7SA H -0.0877 -0.6076 -0.1373 0.089 Uiso 1 1 calc R . .
H7SB H -0.0591 -0.5601 -0.0877 0.089 Uiso 1 1 calc R . .
C8S C -0.0727(3) -0.4898(4) -0.1835(3) 0.0740(5) Uani 1 1 d DU A .
H8SA H -0.0445 -0.4499 -0.1693 0.089 Uiso 1 1 calc R . .
H8SB H -0.0357 -0.5084 -0.2178 0.089 Uiso 1 1 calc R . .
C9S C 0.3978 0.0703 -0.0004 0.150 Uani 1 1 d . . .
H9SA H 0.4279 0.0448 0.0384 0.225 Uiso 1 1 calc R . .
H9SB H 0.3638 0.1149 0.0090 0.225 Uiso 1 1 calc R . .
H9SC H 0.4375 0.0882 -0.0389 0.225 Uiso 1 1 calc R . .
C10S C 0.3417 0.0126 -0.0156 0.150 Uani 1 1 d . . .
H10A H 0.3021 -0.0061 0.0235 0.180 Uiso 1 1 calc R . .
H10B H 0.3759 -0.0328 -0.0245 0.180 Uiso 1 1 calc R . .
C11S C 0.2936 0.0505 -0.0760 0.150 Uani 1 1 d . . .
H11D H 0.3327 0.0673 -0.1158 0.180 Uiso 1 1 calc R . .
H11E H 0.2604 0.0969 -0.0681 0.180 Uiso 1 1 calc R . .
C12S C 0.2363 -0.0085 -0.0876 0.150 Uani 1 1 d . . .
H12D H 0.2695 -0.0550 -0.0953 0.180 Uiso 1 1 calc R . .
H12E H 0.1971 -0.0251 -0.0479 0.180 Uiso 1 1 calc R . .
C13S C 0.1883 0.0288 -0.1482 0.150 Uani 1 1 d . . .
H13D H 0.1589 -0.0119 -0.1602 0.180 Uiso 1 1 calc R . .
H13E H 0.2282 0.0505 -0.1863 0.180 Uiso 1 1 calc R . .
C14S C 0.1250 0.0936 -0.1368 0.150 Uani 1 1 d . . .
H14A H 0.0965 0.1150 -0.1772 0.225 Uiso 1 1 calc R . .
H14B H 0.1537 0.1348 -0.1259 0.225 Uiso 1 1 calc R . .
H14C H 0.0844 0.0724 -0.0999 0.225 Uiso 1 1 calc R . .
C15S C 0.4206 -0.3090 -0.3469 0.150 Uani 1 1 d . . .
H15A H 0.4564 -0.2792 -0.3283 0.225 Uiso 1 1 calc R . .
H15B H 0.3833 -0.3383 -0.3110 0.225 Uiso 1 1 calc R . .
H15C H 0.3878 -0.2733 -0.3797 0.225 Uiso 1 1 calc R . .
C16S C 0.4742 -0.3654 -0.3804 0.150 Uani 1 1 d . . .
H16A H 0.5083 -0.3987 -0.3463 0.180 Uiso 1 1 calc R . .
H16B H 0.5129 -0.3340 -0.4146 0.180 Uiso 1 1 calc R . .
C17S C 0.4337 -0.4192 -0.4135 0.150 Uani 1 1 d . . .
H17D H 0.3897 -0.3886 -0.4401 0.180 Uiso 1 1 calc R . .
H17E H 0.4760 -0.4373 -0.4448 0.180 Uiso 1 1 calc R . .
C18S C 0.3954 -0.4905 -0.3662 0.150 Uani 1 1 d . . .
H18A H 0.3465 -0.4750 -0.3390 0.180 Uiso 1 1 calc R . .
H18B H 0.4364 -0.5205 -0.3362 0.180 Uiso 1 1 calc R . .
C19S C 0.3702 -0.5379 -0.4125 0.150 Uani 1 1 d . . .
H19D H 0.4184 -0.5657 -0.4311 0.180 Uiso 1 1 calc R . .
H19E H 0.3389 -0.5058 -0.4490 0.180 Uiso 1 1 calc R . .
C20S C 0.3151 -0.5931 -0.3607 0.150 Uani 1 1 d . . .
H20A H 0.2922 -0.6295 -0.3817 0.225 Uiso 1 1 calc R . .
H20B H 0.2697 -0.5629 -0.3424 0.225 Uiso 1 1 calc R . .
H20C H 0.3482 -0.6221 -0.3247 0.225 Uiso 1 1 calc R . .
C21S C 0.2794 -0.7627 -0.2453 0.150 Uani 1 1 d . . .
H21D H 0.2357 -0.7929 -0.2542 0.225 Uiso 1 1 calc R . .
H21E H 0.2777 -0.7108 -0.2755 0.225 Uiso 1 1 calc R . .
H21F H 0.2707 -0.7579 -0.1991 0.225 Uiso 1 1 calc R . .
C22S C 0.3640 -0.8041 -0.2560 0.150 Uani 1 1 d . . .
H22J H 0.3655 -0.8568 -0.2259 0.180 Uiso 1 1 calc R . .
H22K H 0.3725 -0.8096 -0.3024 0.180 Uiso 1 1 calc R . .
C23S C 0.4338 -0.7584 -0.2424 0.150 Uani 1 1 d . . .
H23J H 0.4261 -0.7030 -0.2660 0.180 Uiso 1 1 calc R . .
H23K H 0.4879 -0.7789 -0.2594 0.180 Uiso 1 1 calc R . .
C24S C 0.4339 -0.7652 -0.1676 0.150 Uani 1 1 d . . .
H24D H 0.3800 -0.7447 -0.1503 0.180 Uiso 1 1 calc R . .
H24E H 0.4423 -0.8203 -0.1438 0.180 Uiso 1 1 calc R . .
C25S C 0.5041 -0.7182 -0.1566 0.150 Uani 1 1 d . . .
H25J H 0.5580 -0.7372 -0.1751 0.180 Uiso 1 1 calc R . .
H25K H 0.4947 -0.6625 -0.1786 0.180 Uiso 1 1 calc R . .
C26S C 0.5037 -0.7295 -0.0813 0.150 Uani 1 1 d . . .
H26J H 0.5479 -0.7004 -0.0716 0.225 Uiso 1 1 calc R . .
H26K H 0.5130 -0.7849 -0.0603 0.225 Uiso 1 1 calc R . .
H26L H 0.4499 -0.7105 -0.0638 0.225 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
Y1A N1A 2.318(5) . ?
Y1A C30A 2.454(5) . ?
Y1A N2A 2.508(5) . ?
Y1A C10A 2.890(5) . ?
Y1A Si1' 3.226(5) . ?
Y1A Y1B 3.4987(9) . ?
Y1A Y1C 3.5064(8) . ?
Y1A H1 2.0341 . ?
Y1A H3 2.1527 . ?
Y1A H4 2.2232 . ?
Y1A H5 2.2724 . ?
Y1B N1B 2.298(5) . ?
Y1B O2S 2.322(4) . ?
Y1B N2B 2.528(5) . ?
Y1B C10B 2.872(6) . ?
Y1B Y1C 3.4551(8) . ?
Y1B H1 2.0866 . ?
Y1B H2 2.1174 . ?
Y1B H4 2.2538 . ?
Y1B H5 2.3016 . ?
Y1C N1C 2.301(5) . ?
Y1C O1S 2.346(4) . ?
Y1C N2C 2.492(5) . ?
Y1C C10C 2.850(6) . ?
Y1C H2 2.0918 . ?
Y1C H3 2.0549 . ?
Y1C H4 2.2274 . ?
Y1C H5 2.2311 . ?
N1A C10A 1.357(7) . ?
N1A C1A 1.433(7) . ?
N2A C14A 1.360(7) . ?
N2A C10A 1.369(7) . ?
N1B C10B 1.337(7) . ?
N1B C1B 1.434(6) . ?
N2B C14B 1.356(7) . ?
N2B C10B 1.396(7) . ?
N1C C10C 1.340(8) . ?
N1C C1C 1.401(8) . ?
N2C C14C 1.365(8) . ?
N2C C10C 1.371(7) . ?
C1A C2A 1.402(9) . ?
C1A C6A 1.413(9) . ?
C2A C3A 1.393(8) . ?
C2A C7A 1.510(9) . ?
C3A C4A 1.425(9) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.367(9) . ?
C4A C8A 1.480(8) . ?
C5A C6A 1.408(8) . ?
C5A H5AA 0.9500 . ?
C6A C9A 1.485(9) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.402(8) . ?
C11A C12A 1.358(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.402(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.364(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.500(8) . ?
C15A C20A 1.399(8) . ?
C15A C16A 1.401(9) . ?
C16A C17A 1.410(8) . ?
C16A C21A 1.530(9) . ?
C17A C18A 1.345(10) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.382(10) . ?
C18A C24A 1.542(10) . ?
C19A C20A 1.391(8) . ?
C19A H19A 0.9500 . ?
C20A C27A 1.526(9) . ?
C21A C23A 1.507(11) . ?
C21A C22A 1.519(11) . ?
C21A H21A 1.0000 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A C26A 1.430(12) . ?
C24A C25A 1.436(11) . ?
C24A H24A 1.0000 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C29A 1.509(8) . ?
C27A C28A 1.524(8) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A Si1A 1.761(6) . ?
C30A Si1' 1.802(7) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
Si1A C33A 1.870(12) . ?
Si1A C32A 1.871(12) . ?
Si1A C31A 1.929(11) . ?
Si1A H30C 1.1585 . ?
Si1A H30D 1.7568 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
Si1' C31' 1.997(12) . ?
Si1' H1A' 1.4201 . ?
Si1' H1B' 1.4201 . ?
C31' C32' 1.314(16) . ?
C31' C33' 1.356(16) . ?
C31' H31D 0.9500 . ?
C32' C33' 1.427(14) 2_545 ?
C32' H32D 0.9500 . ?
C33' C32' 1.427(14) 2_545 ?
C33' H33D 0.9500 . ?
C1B C2B 1.380(8) . ?
C1B C6B 1.423(8) . ?
C2B C3B 1.400(8) . ?
C2B C7B 1.508(8) . ?
C3B C4B 1.378(8) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.372(8) . ?
C4B C8B 1.528(8) . ?
C5B C6B 1.367(8) . ?
C5B H5BA 0.9500 . ?
C6B C9B 1.517(8) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C11B 1.407(8) . ?
C11B C12B 1.348(8) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.404(8) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.379(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.463(8) . ?
C15B C16B 1.391(8) . ?
C15B C20B 1.445(8) . ?
C16B C17B 1.380(8) . ?
C16B C21B 1.541(8) . ?
C17B C18B 1.393(9) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.379(9) . ?
C18B C24B 1.526(9) . ?
C19B C20B 1.378(8) . ?
C19B H19B 0.9500 . ?
C20B C27B 1.510(9) . ?
C21B C23B 1.524(9) . ?
C21B C22B 1.529(11) . ?
C21B H21B 1.0000 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B C25B 1.485(12) . ?
C24B C26B 1.537(12) . ?
C24B H24B 1.0000 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.490(11) . ?
C27B C29B 1.525(11) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C1C C2C 1.403(10) . ?
C1C C6C 1.409(9) . ?
C2C C3C 1.403(9) . ?
C2C C7C 1.493(10) . ?
C3C C4C 1.357(10) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.399(11) . ?
C4C C8C 1.513(10) . ?
C5C C6C 1.383(10) . ?
C5C H5CA 0.9500 . ?
C6C C9C 1.531(11) . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C C11C 1.431(9) . ?
C11C C12C 1.351(9) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.395(9) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.376(9) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.480(9) . ?
C15C C20C 1.420(10) . ?
C15C C16C 1.421(9) . ?
C16C C17C 1.385(9) . ?
C16C C21C 1.482(10) . ?
C17C C18C 1.382(11) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.410(10) . ?
C18C C24C 1.529(10) . ?
C19C C20C 1.386(9) . ?
C19C H19C 0.9500 . ?
C20C C27C 1.506(9) . ?
C21C C22C 1.542(11) . ?
C21C C23C 1.544(10) . ?
C21C H21C 1.0000 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C C26C 1.500(12) . ?
C24C C25C 1.507(12) . ?
C24C H24C 1.0000 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C C29C 1.513(11) . ?
C27C C28C 1.527(9) . ?
C27C H27C 1.0000 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
O1S C1S 1.449(4) . ?
O1S C4S 1.449(4) . ?
O2S C5S 1.440(4) . ?
O2S C8S 1.441(4) . ?
C1S C2S 1.533(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.526(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.552(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.525(4) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.533(4) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.540(4) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.5300 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S C11S 1.5302 . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.5304 . ?
C11S H11D 0.9900 . ?
C11S H11E 0.9900 . ?
C12S C13S 1.5300 . ?
C12S H12D 0.9900 . ?
C12S H12E 0.9900 . ?
C13S C14S 1.5301 . ?
C13S H13D 0.9900 . ?
C13S H13E 0.9900 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C15S C16S 1.5300 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C16S C17S 1.5301 . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C17S C18S 1.5297 . ?
C17S H17D 0.9900 . ?
C17S H17E 0.9900 . ?
C18S C19S 1.5301 . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C19S C20S 1.5302 . ?
C19S H19D 0.9900 . ?
C19S H19E 0.9900 . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C21S C22S 1.5300 . ?
C21S H21D 0.9800 . ?
C21S H21E 0.9800 . ?
C21S H21F 0.9800 . ?
C22S C23S 1.5300 . ?
C22S H22J 0.9900 . ?
C22S H22K 0.9900 . ?
C23S C24S 1.5302 . ?
C23S H23J 0.9900 . ?
C23S H23K 0.9900 . ?
C24S C25S 1.5300 . ?
C24S H24D 0.9900 . ?
C24S H24E 0.9900 . ?
C25S C26S 1.5297 . ?
C25S H25J 0.9900 . ?
C25S H25K 0.9900 . ?
C26S H26J 0.9800 . ?
C26S H26K 0.9800 . ?
C26S H26L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Y1A C30A 116.25(18) . . ?
N1A Y1A N2A 55.59(16) . . ?
C30A Y1A N2A 101.50(17) . . ?
N1A Y1A C10A 27.51(16) . . ?
C30A Y1A C10A 113.58(17) . . ?
N2A Y1A C10A 28.26(15) . . ?
N1A Y1A Si1' 127.66(16) . . ?
C30A Y1A Si1' 33.63(14) . . ?
N2A Y1A Si1' 84.96(13) . . ?
C10A Y1A Si1' 108.91(14) . . ?
N1A Y1A Y1B 125.02(13) . . ?
C30A Y1A Y1B 118.72(12) . . ?
N2A Y1A Y1B 111.28(11) . . ?
C10A Y1A Y1B 119.85(12) . . ?
Si1' Y1A Y1B 99.11(9) . . ?
N1A Y1A Y1C 107.26(13) . . ?
C30A Y1A Y1C 104.67(13) . . ?
N2A Y1A Y1C 153.40(11) . . ?
C10A Y1A Y1C 130.81(11) . . ?
Si1' Y1A Y1C 120.00(9) . . ?
Y1B Y1A Y1C 59.106(17) . . ?
N1A Y1A H1 118.5 . . ?
C30A Y1A H1 114.1 . . ?
N2A Y1A H1 82.1 . . ?
C10A Y1A H1 99.6 . . ?
Si1' Y1A H1 83.1 . . ?
Y1B Y1A H1 32.3 . . ?
Y1C Y1A H1 91.4 . . ?
N1A Y1A H3 85.9 . . ?
C30A Y1A H3 93.3 . . ?
N2A Y1A H3 141.4 . . ?
C10A Y1A H3 113.4 . . ?
Si1' Y1A H3 122.9 . . ?
Y1B Y1A H3 91.6 . . ?
Y1C Y1A H3 32.7 . . ?
H1 Y1A H3 123.8 . . ?
N1A Y1A H4 95.2 . . ?
C30A Y1A H4 139.5 . . ?
N2A Y1A H4 117.8 . . ?
C10A Y1A H4 106.1 . . ?
Si1' Y1A H4 135.9 . . ?
Y1B Y1A H4 38.9 . . ?
Y1C Y1A H4 38.1 . . ?
H1 Y1A H4 65.2 . . ?
H3 Y1A H4 62.6 . . ?
N1A Y1A H5 144.5 . . ?
C30A Y1A H5 88.1 . . ?
N2A Y1A H5 148.5 . . ?
C10A Y1A H5 158.1 . . ?
Si1' Y1A H5 87.1 . . ?
Y1B Y1A H5 40.4 . . ?
Y1C Y1A H5 38.4 . . ?
H1 Y1A H5 66.7 . . ?
H3 Y1A H5 66.3 . . ?
H4 Y1A H5 53.2 . . ?
N1B Y1B O2S 140.19(16) . . ?
N1B Y1B N2B 56.11(15) . . ?
O2S Y1B N2B 84.75(15) . . ?
N1B Y1B C10B 27.20(15) . . ?
O2S Y1B C10B 113.13(16) . . ?
N2B Y1B C10B 29.07(14) . . ?
N1B Y1B Y1C 110.58(11) . . ?
O2S Y1B Y1C 106.82(10) . . ?
N2B Y1B Y1C 147.91(11) . . ?
C10B Y1B Y1C 133.62(11) . . ?
N1B Y1B Y1A 113.64(11) . . ?
O2S Y1B Y1A 96.20(12) . . ?
N2B Y1B Y1A 149.63(10) . . ?
C10B Y1B Y1A 133.47(11) . . ?
Y1C Y1B Y1A 60.557(17) . . ?
N1B Y1B H1 104.1 . . ?
O2S Y1B H1 87.6 . . ?
N2B Y1B H1 118.8 . . ?
C10B Y1B H1 111.8 . . ?
Y1C Y1B H1 92.0 . . ?
Y1A Y1B H1 31.4 . . ?
N1B Y1B H2 100.1 . . ?
O2S Y1B H2 103.0 . . ?
N2B Y1B H2 114.4 . . ?
C10B Y1B H2 111.3 . . ?
Y1C Y1B H2 34.6 . . ?
Y1A Y1B H2 95.1 . . ?
H1 Y1B H2 126.5 . . ?
N1B Y1B H4 90.4 . . ?
O2S Y1B H4 128.1 . . ?
N2B Y1B H4 146.5 . . ?
C10B Y1B H4 117.4 . . ?
Y1C Y1B H4 39.3 . . ?
Y1A Y1B H4 38.3 . . ?
H1 Y1B H4 63.9 . . ?
H2 Y1B H4 69.0 . . ?
N1B Y1B H5 142.8 . . ?
O2S Y1B H5 76.8 . . ?
N2B Y1B H5 161.0 . . ?
C10B Y1B H5 169.9 . . ?
Y1C Y1B H5 39.6 . . ?
Y1A Y1B H5 39.8 . . ?
H1 Y1B H5 65.4 . . ?
H2 Y1B H5 66.5 . . ?
H4 Y1B H5 52.5 . . ?
N1C Y1C O1S 127.46(17) . . ?
N1C Y1C N2C 56.31(16) . . ?
O1S Y1C N2C 85.51(15) . . ?
N1C Y1C C10C 27.61(16) . . ?
O1S Y1C C10C 108.74(16) . . ?
N2C Y1C C10C 28.75(15) . . ?
N1C Y1C Y1B 106.38(12) . . ?
O1S Y1C Y1B 101.00(10) . . ?
N2C Y1C Y1B 160.25(11) . . ?
C10C Y1C Y1B 133.66(12) . . ?
N1C Y1C Y1A 119.67(12) . . ?
O1S Y1C Y1A 112.81(11) . . ?
N2C Y1C Y1A 134.23(12) . . ?
C10C Y1C Y1A 131.18(12) . . ?
Y1B Y1C Y1A 60.337(17) . . ?
N1C Y1C H2 87.9 . . ?
O1S Y1C H2 89.9 . . ?
N2C Y1C H2 127.5 . . ?
C10C Y1C H2 109.4 . . ?
Y1B Y1C H2 35.1 . . ?
Y1A Y1C H2 95.3 . . ?
N1C Y1C H3 116.7 . . ?
O1S Y1C H3 104.6 . . ?
N2C Y1C H3 101.9 . . ?
C10C Y1C H3 110.7 . . ?
Y1B Y1C H3 94.5 . . ?
Y1A Y1C H3 34.5 . . ?
H2 Y1C H3 129.6 . . ?
N1C Y1C H4 141.9 . . ?
O1S Y1C H4 84.5 . . ?
N2C Y1C H4 159.8 . . ?
C10C Y1C H4 166.8 . . ?
Y1B Y1C H4 39.8 . . ?
Y1A Y1C H4 38.0 . . ?
H2 Y1C H4 70.0 . . ?
H3 Y1C H4 64.0 . . ?
N1C Y1C H5 89.7 . . ?
O1S Y1C H5 137.0 . . ?
N2C Y1C H5 137.3 . . ?
C10C Y1C H5 113.3 . . ?
Y1B Y1C H5 41.1 . . ?
Y1A Y1C H5 39.3 . . ?
H2 Y1C H5 68.3 . . ?
H3 Y1C H5 68.6 . . ?
H4 Y1C H5 53.7 . . ?
C10A N1A C1A 118.5(5) . . ?
C10A N1A Y1A 100.4(3) . . ?
C1A N1A Y1A 141.1(4) . . ?
C14A N2A C10A 118.6(5) . . ?
C14A N2A Y1A 149.2(4) . . ?
C10A N2A Y1A 91.6(3) . . ?
C10B N1B C1B 115.4(5) . . ?
C10B N1B Y1B 101.0(3) . . ?
C1B N1B Y1B 143.5(4) . . ?
C14B N2B C10B 119.4(5) . . ?
C14B N2B Y1B 151.0(4) . . ?
C10B N2B Y1B 89.3(3) . . ?
C10C N1C C1C 120.2(5) . . ?
C10C N1C Y1C 99.7(3) . . ?
C1C N1C Y1C 140.2(4) . . ?
C14C N2C C10C 118.8(5) . . ?
C14C N2C Y1C 150.7(4) . . ?
C10C N2C Y1C 90.3(3) . . ?
C2A C1A C6A 120.3(5) . . ?
C2A C1A N1A 121.7(6) . . ?
C6A C1A N1A 118.0(5) . . ?
C3A C2A C1A 119.8(6) . . ?
C3A C2A C7A 119.9(6) . . ?
C1A C2A C7A 120.4(5) . . ?
C2A C3A C4A 121.0(6) . . ?
C2A C3A H3AA 119.5 . . ?
C4A C3A H3AA 119.5 . . ?
C5A C4A C3A 117.6(5) . . ?
C5A C4A C8A 122.0(6) . . ?
C3A C4A C8A 120.3(6) . . ?
C4A C5A C6A 123.6(6) . . ?
C4A C5A H5AA 118.2 . . ?
C6A C5A H5AA 118.2 . . ?
C5A C6A C1A 117.6(6) . . ?
C5A C6A C9A 122.6(6) . . ?
C1A C6A C9A 119.8(5) . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N1A C10A N2A 111.8(5) . . ?
N1A C10A C11A 126.4(5) . . ?
N2A C10A C11A 121.8(5) . . ?
N1A C10A Y1A 52.1(3) . . ?
N2A C10A Y1A 60.2(3) . . ?
C11A C10A Y1A 174.0(5) . . ?
C12A C11A C10A 118.1(5) . . ?
C12A C11A H11A 120.9 . . ?
C10A C11A H11A 120.9 . . ?
C11A C12A C13A 120.5(6) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C14A C13A C12A 119.3(5) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
N2A C14A C13A 121.6(5) . . ?
N2A C14A C15A 118.9(5) . . ?
C13A C14A C15A 119.4(5) . . ?
C20A C15A C16A 119.7(5) . . ?
C20A C15A C14A 120.2(5) . . ?
C16A C15A C14A 119.8(5) . . ?
C15A C16A C17A 118.5(6) . . ?
C15A C16A C21A 122.1(5) . . ?
C17A C16A C21A 119.4(6) . . ?
C18A C17A C16A 122.3(7) . . ?
C18A C17A H17A 118.8 . . ?
C16A C17A H17A 118.8 . . ?
C17A C18A C19A 118.6(6) . . ?
C17A C18A C24A 119.3(7) . . ?
C19A C18A C24A 122.1(7) . . ?
C18A C19A C20A 122.2(6) . . ?
C18A C19A H19A 118.9 . . ?
C20A C19A H19A 118.9 . . ?
C19A C20A C15A 118.6(6) . . ?
C19A C20A C27A 120.0(6) . . ?
C15A C20A C27A 121.3(5) . . ?
C23A C21A C22A 110.8(7) . . ?
C23A C21A C16A 111.1(6) . . ?
C22A C21A C16A 114.0(6) . . ?
C23A C21A H21A 106.8 . . ?
C22A C21A H21A 106.8 . . ?
C16A C21A H21A 106.8 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C26A C24A C25A 112.3(8) . . ?
C26A C24A C18A 108.4(7) . . ?
C25A C24A C18A 118.8(7) . . ?
C26A C24A H24A 105.4 . . ?
C25A C24A H24A 105.4 . . ?
C18A C24A H24A 105.4 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C29A C27A C28A 110.6(5) . . ?
C29A C27A C20A 113.1(5) . . ?
C28A C27A C20A 112.0(5) . . ?
C29A C27A H27A 106.9 . . ?
C28A C27A H27A 106.9 . . ?
C20A C27A H27A 106.9 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
Si1A C30A Si1' 118.0(3) . . ?
Si1A C30A Y1A 139.5(3) . . ?
Si1' C30A Y1A 97.4(3) . . ?
Si1A C30A H30A 102.2 . . ?
Si1' C30A H30A 80.9 . . ?
Y1A C30A H30A 102.2 . . ?
Si1A C30A H30B 102.2 . . ?
Si1' C30A H30B 26.1 . . ?
Y1A C30A H30B 102.2 . . ?
H30A C30A H30B 104.8 . . ?
Si1A C30A H30C 38.2 . . ?
Si1' C30A H30C 112.3 . . ?
Y1A C30A H30C 112.3 . . ?
H30A C30A H30C 140.3 . . ?
H30B C30A H30C 87.0 . . ?
Si1A C30A H30D 73.4 . . ?
Si1' C30A H30D 112.3 . . ?
Y1A C30A H30D 112.3 . . ?
H30A C30A H30D 35.3 . . ?
H30B C30A H30D 130.6 . . ?
H30C C30A H30D 109.9 . . ?
C30A Si1A C33A 108.4(4) . . ?
C30A Si1A C32A 112.1(4) . . ?
C33A Si1A C32A 106.7(5) . . ?
C30A Si1A C31A 115.2(4) . . ?
C33A Si1A C31A 108.4(5) . . ?
C32A Si1A C31A 105.7(5) . . ?
C30A Si1A H30C 31.9 . . ?
C33A Si1A H30C 114.1 . . ?
C32A Si1A H30C 80.7 . . ?
C31A Si1A H30C 133.0 . . ?
C30A Si1A H30D 32.7 . . ?
C33A Si1A H30D 88.8 . . ?
C32A Si1A H30D 144.4 . . ?
C31A Si1A H30D 99.0 . . ?
H30C Si1A H30D 63.7 . . ?
C30A Si1' C31' 129.6(4) . . ?
C30A Si1' Y1A 48.99(19) . . ?
C31' Si1' Y1A 148.5(4) . . ?
C30A Si1' H1A' 105.0 . . ?
C31' Si1' H1A' 105.2 . . ?
Y1A Si1' H1A' 104.7 . . ?
C30A Si1' H1B' 104.8 . . ?
C31' Si1' H1B' 104.5 . . ?
Y1A Si1' H1B' 57.5 . . ?
H1A' Si1' H1B' 105.8 . . ?
C32' C31' C33' 114.3(10) . . ?
C32' C31' Si1' 125.1(9) . . ?
C33' C31' Si1' 120.0(9) . . ?
C32' C31' H31D 122.9 . . ?
C33' C31' H31D 122.9 . . ?
Si1' C31' H31D 7.5 . . ?
C31' C32' C33' 128.5(11) . 2_545 ?
C31' C32' H32D 115.8 . . ?
C33' C32' H32D 115.8 2_545 . ?
C31' C33' C32' 117.0(11) . 2_545 ?
C31' C33' H33D 121.5 . . ?
C32' C33' H33D 121.5 2_545 . ?
C2B C1B C6B 119.4(5) . . ?
C2B C1B N1B 120.5(5) . . ?
C6B C1B N1B 120.1(5) . . ?
C1B C2B C3B 119.3(5) . . ?
C1B C2B C7B 120.4(5) . . ?
C3B C2B C7B 120.0(5) . . ?
C4B C3B C2B 121.9(5) . . ?
C4B C3B H3BA 119.1 . . ?
C2B C3B H3BA 119.1 . . ?
C5B C4B C3B 117.4(5) . . ?
C5B C4B C8B 122.3(6) . . ?
C3B C4B C8B 120.3(5) . . ?
C6B C5B C4B 123.7(6) . . ?
C6B C5B H5BA 118.2 . . ?
C4B C5B H5BA 118.2 . . ?
C5B C6B C1B 118.3(5) . . ?
C5B C6B C9B 122.1(5) . . ?
C1B C6B C9B 119.6(5) . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N1B C10B N2B 113.0(5) . . ?
N1B C10B C11B 127.0(5) . . ?
N2B C10B C11B 120.0(5) . . ?
N1B C10B Y1B 51.8(3) . . ?
N2B C10B Y1B 61.7(3) . . ?
C11B C10B Y1B 172.9(4) . . ?
C12B C11B C10B 119.9(6) . . ?
C12B C11B H11B 120.1 . . ?
C10B C11B H11B 120.1 . . ?
C11B C12B C13B 119.7(6) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
C14B C13B C12B 120.2(6) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
N2B C14B C13B 120.7(5) . . ?
N2B C14B C15B 120.2(5) . . ?
C13B C14B C15B 119.0(5) . . ?
C16B C15B C20B 118.2(5) . . ?
C16B C15B C14B 122.1(5) . . ?
C20B C15B C14B 119.3(5) . . ?
C17B C16B C15B 120.0(6) . . ?
C17B C16B C21B 118.5(5) . . ?
C15B C16B C21B 121.4(5) . . ?
C16B C17B C18B 123.3(6) . . ?
C16B C17B H17B 118.4 . . ?
C18B C17B H17B 118.4 . . ?
C19B C18B C17B 115.9(5) . . ?
C19B C18B C24B 120.3(6) . . ?
C17B C18B C24B 123.8(6) . . ?
C20B C19B C18B 124.4(6) . . ?
C20B C19B H19B 117.8 . . ?
C18B C19B H19B 117.8 . . ?
C19B C20B C15B 118.2(5) . . ?
C19B C20B C27B 120.6(6) . . ?
C15B C20B C27B 121.2(5) . . ?
C23B C21B C22B 109.9(6) . . ?
C23B C21B C16B 113.1(5) . . ?
C22B C21B C16B 111.2(6) . . ?
C23B C21B H21B 107.5 . . ?
C22B C21B H21B 107.5 . . ?
C16B C21B H21B 107.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25B C24B C18B 112.5(6) . . ?
C25B C24B C26B 110.6(8) . . ?
C18B C24B C26B 114.3(7) . . ?
C25B C24B H24B 106.3 . . ?
C18B C24B H24B 106.3 . . ?
C26B C24B H24B 106.3 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B C20B 112.4(6) . . ?
C28B C27B C29B 111.8(7) . . ?
C20B C27B C29B 109.1(5) . . ?
C28B C27B H27B 107.8 . . ?
C20B C27B H27B 107.8 . . ?
C29B C27B H27B 107.8 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N1C C1C C2C 119.9(6) . . ?
N1C C1C C6C 120.8(6) . . ?
C2C C1C C6C 119.2(6) . . ?
C1C C2C C3C 119.4(6) . . ?
C1C C2C C7C 119.3(6) . . ?
C3C C2C C7C 121.3(7) . . ?
C4C C3C C2C 122.2(7) . . ?
C4C C3C H3CA 118.9 . . ?
C2C C3C H3CA 118.9 . . ?
C3C C4C C5C 117.8(7) . . ?
C3C C4C C8C 120.7(8) . . ?
C5C C4C C8C 121.5(7) . . ?
C6C C5C C4C 122.7(7) . . ?
C6C C5C H5CA 118.6 . . ?
C4C C5C H5CA 118.6 . . ?
C5C C6C C1C 118.7(7) . . ?
C5C C6C C9C 122.8(7) . . ?
C1C C6C C9C 118.5(6) . . ?
C2C C7C H7CA 109.5 . . ?
C2C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C2C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C4C C8C H8CA 109.5 . . ?
C4C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C4C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C6C C9C H9CA 109.5 . . ?
C6C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
C6C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
N1C C10C N2C 113.6(5) . . ?
N1C C10C C11C 126.2(5) . . ?
N2C C10C C11C 120.2(5) . . ?
N1C C10C Y1C 52.7(3) . . ?
N2C C10C Y1C 61.0(3) . . ?
C11C C10C Y1C 177.7(5) . . ?
C12C C11C C10C 119.5(6) . . ?
C12C C11C H11C 120.2 . . ?
C10C C11C H11C 120.2 . . ?
C11C C12C C13C 119.8(6) . . ?
C11C C12C H12C 120.1 . . ?
C13C C12C H12C 120.1 . . ?
C14C C13C C12C 119.7(6) . . ?
C14C C13C H13C 120.1 . . ?
C12C C13C H13C 120.1 . . ?
N2C C14C C13C 121.8(6) . . ?
N2C C14C C15C 116.0(5) . . ?
C13C C14C C15C 122.1(6) . . ?
C20C C15C C16C 120.6(6) . . ?
C20C C15C C14C 119.9(6) . . ?
C16C C15C C14C 119.1(6) . . ?
C17C C16C C15C 118.2(7) . . ?
C17C C16C C21C 120.0(6) . . ?
C15C C16C C21C 121.8(6) . . ?
C18C C17C C16C 123.0(7) . . ?
C18C C17C H17C 118.5 . . ?
C16C C17C H17C 118.5 . . ?
C17C C18C C19C 117.5(7) . . ?
C17C C18C C24C 122.4(7) . . ?
C19C C18C C24C 120.1(7) . . ?
C20C C19C C18C 122.8(7) . . ?
C20C C19C H19C 118.6 . . ?
C18C C19C H19C 118.6 . . ?
C19C C20C C15C 117.7(6) . . ?
C19C C20C C27C 120.2(6) . . ?
C15C C20C C27C 122.1(6) . . ?
C16C C21C C22C 108.0(6) . . ?
C16C C21C C23C 113.5(6) . . ?
C22C C21C C23C 110.3(7) . . ?
C16C C21C H21C 108.3 . . ?
C22C C21C H21C 108.3 . . ?
C23C C21C H21C 108.3 . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21C C23C H23G 109.5 . . ?
C21C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C21C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C26C C24C C25C 115.0(8) . . ?
C26C C24C C18C 113.3(7) . . ?
C25C C24C C18C 111.3(7) . . ?
C26C C24C H24C 105.4 . . ?
C25C C24C H24C 105.4 . . ?
C18C C24C H24C 105.4 . . ?
C24C C25C H25G 109.5 . . ?
C24C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C24C C26C H26G 109.5 . . ?
C24C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C24C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C20C C27C C29C 114.0(6) . . ?
C20C C27C C28C 110.1(6) . . ?
C29C C27C C28C 109.1(6) . . ?
C20C C27C H27C 107.8 . . ?
C29C C27C H27C 107.8 . . ?
C28C C27C H27C 107.8 . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27C C29C H29G 109.5 . . ?
C27C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C1S O1S C4S 107.8(4) . . ?
C1S O1S Y1C 115.2(3) . . ?
C4S O1S Y1C 126.0(3) . . ?
C5S O2S C8S 108.7(4) . . ?
C5S O2S Y1B 122.6(3) . . ?
C8S O2S Y1B 125.2(3) . . ?
O1S C1S C2S 114.9(4) . . ?
O1S C1S H1SA 108.5 . . ?
C2S C1S H1SA 108.5 . . ?
O1S C1S H1SB 108.5 . . ?
C2S C1S H1SB 108.5 . . ?
H1SA C1S H1SB 107.5 . . ?
C3S C2S C1S 89.3(4) . . ?
C3S C2S H2SA 113.8 . . ?
C1S C2S H2SA 113.8 . . ?
C3S C2S H2SB 113.8 . . ?
C1S C2S H2SB 113.8 . . ?
H2SA C2S H2SB 111.0 . . ?
C2S C3S C4S 115.2(5) . . ?
C2S C3S H3SA 108.5 . . ?
C4S C3S H3SA 108.5 . . ?
C2S C3S H3SB 108.5 . . ?
C4S C3S H3SB 108.5 . . ?
H3SA C3S H3SB 107.5 . . ?
O1S C4S C3S 99.4(4) . . ?
O1S C4S H4SA 111.9 . . ?
C3S C4S H4SA 111.9 . . ?
O1S C4S H4SB 111.9 . . ?
C3S C4S H4SB 111.9 . . ?
H4SA C4S H4SB 109.6 . . ?
O2S C5S C6S 110.6(4) . . ?
O2S C5S H5SA 109.5 . . ?
C6S C5S H5SA 109.5 . . ?
O2S C5S H5SB 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 108.1 . . ?
C5S C6S C7S 102.3(4) . . ?
C5S C6S H6SA 111.3 . . ?
C7S C6S H6SA 111.3 . . ?
C5S C6S H6SB 111.3 . . ?
C7S C6S H6SB 111.3 . . ?
H6SA C6S H6SB 109.2 . . ?
C6S C7S C8S 107.5(4) . . ?
C6S C7S H7SA 110.2 . . ?
C8S C7S H7SA 110.2 . . ?
C6S C7S H7SB 110.2 . . ?
C8S C7S H7SB 110.2 . . ?
H7SA C7S H7SB 108.5 . . ?
O2S C8S C7S 105.0(4) . . ?
O2S C8S H8SA 110.7 . . ?
C7S C8S H8SA 110.7 . . ?
O2S C8S H8SB 110.7 . . ?
C7S C8S H8SB 110.7 . . ?
H8SA C8S H8SB 108.8 . . ?
C10S C9S H9SA 109.5 . . ?
C10S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C10S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C9S C10S C11S 111.0 . . ?
C9S C10S H10A 109.4 . . ?
C11S C10S H10A 109.4 . . ?
C9S C10S H10B 109.4 . . ?
C11S C10S H10B 109.4 . . ?
H10A C10S H10B 108.0 . . ?
C10S C11S C12S 108.9 . . ?
C10S C11S H11D 109.9 . . ?
C12S C11S H11D 109.9 . . ?
C10S C11S H11E 109.9 . . ?
C12S C11S H11E 109.9 . . ?
H11D C11S H11E 108.3 . . ?
C13S C12S C11S 109.2 . . ?
C13S C12S H12D 109.8 . . ?
C11S C12S H12D 109.8 . . ?
C13S C12S H12E 109.8 . . ?
C11S C12S H12E 109.8 . . ?
H12D C12S H12E 108.3 . . ?
C12S C13S C14S 113.5 . . ?
C12S C13S H13D 108.9 . . ?
C14S C13S H13D 108.9 . . ?
C12S C13S H13E 108.9 . . ?
C14S C13S H13E 108.9 . . ?
H13D C13S H13E 107.7 . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C16S C15S H15A 109.5 . . ?
C16S C15S H15B 109.5 . . ?
H15A C15S H15B 109.5 . . ?
C16S C15S H15C 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C15S C16S C17S 120.3 . . ?
C15S C16S H16A 107.2 . . ?
C17S C16S H16A 107.2 . . ?
C15S C16S H16B 107.2 . . ?
C17S C16S H16B 107.2 . . ?
H16A C16S H16B 106.9 . . ?
C18S C17S C16S 115.5 . . ?
C18S C17S H17D 108.4 . . ?
C16S C17S H17D 108.4 . . ?
C18S C17S H17E 108.4 . . ?
C16S C17S H17E 108.4 . . ?
H17D C17S H17E 107.5 . . ?
C17S C18S C19S 104.0 . . ?
C17S C18S H18A 110.9 . . ?
C19S C18S H18A 110.9 . . ?
C17S C18S H18B 110.9 . . ?
C19S C18S H18B 110.9 . . ?
H18A C18S H18B 109.0 . . ?
C18S C19S C20S 97.1 . . ?
C18S C19S H19D 112.3 . . ?
C20S C19S H19D 112.3 . . ?
C18S C19S H19E 112.3 . . ?
C20S C19S H19E 112.3 . . ?
H19D C19S H19E 109.9 . . ?
C19S C20S H20A 109.5 . . ?
C19S C20S H20B 109.5 . . ?
H20A C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
C22S C21S H21D 109.5 . . ?
C22S C21S H21E 109.5 . . ?
H21D C21S H21E 109.5 . . ?
C22S C21S H21F 109.5 . . ?
H21D C21S H21F 109.5 . . ?
H21E C21S H21F 109.5 . . ?
C23S C22S C21S 110.8 . . ?
C23S C22S H22J 109.5 . . ?
C21S C22S H22J 109.5 . . ?
C23S C22S H22K 109.5 . . ?
C21S C22S H22K 109.5 . . ?
H22J C22S H22K 108.1 . . ?
C22S C23S C24S 110.4 . . ?
C22S C23S H23J 109.6 . . ?
C24S C23S H23J 109.6 . . ?
C22S C23S H23K 109.6 . . ?
C24S C23S H23K 109.6 . . ?
H23J C23S H23K 108.1 . . ?
C25S C24S C23S 108.4 . . ?
C25S C24S H24D 110.0 . . ?
C23S C24S H24D 110.0 . . ?
C25S C24S H24E 110.0 . . ?
C23S C24S H24E 110.0 . . ?
H24D C24S H24E 108.4 . . ?
C26S C25S C24S 106.3 . . ?
C26S C25S H25J 110.5 . . ?
C24S C25S H25J 110.5 . . ?
C26S C25S H25K 110.5 . . ?
C24S C25S H25K 110.5 . . ?
H25J C25S H25K 108.7 . . ?
C25S C26S H26J 109.5 . . ?
C25S C26S H26K 109.5 . . ?
H26J C26S H26K 109.5 . . ?
C25S C26S H26L 109.5 . . ?
H26J C26S H26L 109.5 . . ?
H26K C26S H26L 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        24.13
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 986618'
