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

#######################################################################
#
#                 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.
# 
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#  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.
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data_complex_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H57 N4 O Si Y'
_chemical_formula_weight         750.92

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                   11.983(4)
_cell_length_b                   12.232(4)
_cell_length_c                   17.139(5)
_cell_angle_alpha                97.761(4)
_cell_angle_beta                 91.453(4)
_cell_angle_gamma                114.960(4)
_cell_volume                     2247.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5498
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7193
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15109
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7818
_reflns_number_gt                5272
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0200P)²+0.7001P] 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         7818
_refine_ls_number_parameters     453
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7003(5) 0.2740(4) 0.0592(3) 0.0528(13) Uani 1 1 d . . .
C2 C 0.6131(6) 0.2229(5) -0.0073(3) 0.0591(14) Uani 1 1 d . . .
C3 C 0.6580(7) 0.2374(6) -0.0814(3) 0.0828(19) Uani 1 1 d . . .
H3 H 0.6007 0.2067 -0.1272 0.099 Uiso 1 1 calc R . .
C4 C 0.7782(9) 0.2927(6) -0.0902(4) 0.103(3) Uani 1 1 d . . .
H4 H 0.8051 0.2984 -0.1418 0.123 Uiso 1 1 calc R . .
C5 C 0.8651(7) 0.3424(6) -0.0245(4) 0.094(2) Uani 1 1 d . . .
H5 H 0.9506 0.3829 -0.0315 0.112 Uiso 1 1 calc R . .
C6 C 0.8264(6) 0.3327(5) 0.0518(3) 0.0657(15) Uani 1 1 d . . .
C7 C 0.4784(5) 0.1588(5) 0.0008(3) 0.0689(16) Uani 1 1 d . . .
H7A H 0.4321 0.1438 -0.0505 0.103 Uiso 1 1 calc R . .
H7B H 0.4542 0.2097 0.0394 0.103 Uiso 1 1 calc R . .
H7C H 0.4600 0.0807 0.0187 0.103 Uiso 1 1 calc R . .
C8 C 0.9189(5) 0.3805(5) 0.1237(3) 0.0842(18) Uani 1 1 d . . .
H8A H 0.9098 0.4482 0.1561 0.126 Uiso 1 1 calc R . .
H8B H 1.0028 0.4095 0.1070 0.126 Uiso 1 1 calc R . .
H8C H 0.9042 0.3149 0.1549 0.126 Uiso 1 1 calc R . .
C9 C 0.6166(4) 0.1618(4) 0.1607(2) 0.0388(10) Uani 1 1 d . . .
H9 H 0.6204 0.0939 0.1287 0.047 Uiso 1 1 calc R . .
C10 C 0.5437(4) 0.0397(4) 0.2588(2) 0.0363(10) Uani 1 1 d . . .
C11 C 0.4220(4) -0.0342(4) 0.2707(3) 0.0456(11) Uani 1 1 d . . .
C12 C 0.3951(5) -0.1398(4) 0.3011(3) 0.0582(14) Uani 1 1 d . . .
H12 H 0.3122 -0.1911 0.3088 0.070 Uiso 1 1 calc R . .
C13 C 0.4889(7) -0.1712(5) 0.3204(3) 0.0700(17) Uani 1 1 d . . .
H13 H 0.4700 -0.2434 0.3427 0.084 Uiso 1 1 calc R . .
C14 C 0.6071(6) -0.1014(5) 0.3082(3) 0.0613(15) Uani 1 1 d . . .
H14 H 0.6699 -0.1259 0.3212 0.074 Uiso 1 1 calc R . .
C15 C 0.6386(4) 0.0071(4) 0.2765(2) 0.0435(11) Uani 1 1 d . . .
C16 C 0.3207(5) 0.0014(5) 0.2495(3) 0.0736(16) Uani 1 1 d . . .
H16A H 0.3358 0.0799 0.2815 0.110 Uiso 1 1 calc R . .
H16B H 0.2410 -0.0613 0.2599 0.110 Uiso 1 1 calc R . .
H16C H 0.3194 0.0090 0.1933 0.110 Uiso 1 1 calc R . .
C17 C 0.7714(4) 0.0847(4) 0.2657(3) 0.0566(13) Uani 1 1 d . . .
H17A H 0.7868 0.0672 0.2105 0.085 Uiso 1 1 calc R . .
H17B H 0.8252 0.0663 0.3005 0.085 Uiso 1 1 calc R . .
H17C H 0.7890 0.1712 0.2789 0.085 Uiso 1 1 calc R . .
C18 C 0.8252(4) 0.6758(4) 0.3605(2) 0.0360(10) Uani 1 1 d . . .
C19 C 0.9176(4) 0.7502(4) 0.3166(3) 0.0491(12) Uani 1 1 d . . .
C20 C 0.9623(5) 0.8765(5) 0.3367(4) 0.0661(15) Uani 1 1 d . . .
H20 H 1.0234 0.9277 0.3072 0.079 Uiso 1 1 calc R . .
C21 C 0.9210(6) 0.9288(5) 0.3974(4) 0.0743(19) Uani 1 1 d . . .
H21 H 0.9537 1.0152 0.4104 0.089 Uiso 1 1 calc R . .
C22 C 0.8307(5) 0.8545(5) 0.4402(3) 0.0631(15) Uani 1 1 d . . .
H22 H 0.8016 0.8913 0.4823 0.076 Uiso 1 1 calc R . .
C23 C 0.7818(4) 0.7290(4) 0.4233(3) 0.0496(12) Uani 1 1 d . . .
C24 C 0.9679(5) 0.6940(5) 0.2525(3) 0.0692(15) Uani 1 1 d . . .
H24A H 1.0321 0.7586 0.2293 0.104 Uiso 1 1 calc R . .
H24B H 0.9011 0.6418 0.2115 0.104 Uiso 1 1 calc R . .
H24C H 1.0036 0.6447 0.2745 0.104 Uiso 1 1 calc R . .
C25 C 0.6816(5) 0.6519(5) 0.4695(3) 0.0652(15) Uani 1 1 d . . .
H25A H 0.6600 0.7049 0.5081 0.098 Uiso 1 1 calc R . .
H25B H 0.7108 0.6025 0.4971 0.098 Uiso 1 1 calc R . .
H25C H 0.6086 0.5980 0.4333 0.098 Uiso 1 1 calc R . .
C26 C 0.7932(4) 0.4834(4) 0.3897(2) 0.0332(10) Uani 1 1 d . . .
H26 H 0.8444 0.5232 0.4376 0.040 Uiso 1 1 calc R . .
C27 C 0.7664(4) 0.2951(4) 0.4253(2) 0.0333(10) Uani 1 1 d . . .
C28 C 0.8871(4) 0.3071(4) 0.4362(2) 0.0444(11) Uani 1 1 d . . .
C29 C 0.9068(5) 0.2328(5) 0.4868(3) 0.0591(14) Uani 1 1 d . . .
H29 H 0.9876 0.2379 0.4954 0.071 Uiso 1 1 calc R . .
C30 C 0.8148(6) 0.1554(5) 0.5229(3) 0.0649(16) Uani 1 1 d . . .
H30 H 0.8314 0.1083 0.5573 0.078 Uiso 1 1 calc R . .
C31 C 0.6971(5) 0.1445(4) 0.5100(2) 0.0551(13) Uani 1 1 d . . .
H31 H 0.6325 0.0882 0.5349 0.066 Uiso 1 1 calc R . .
C32 C 0.6703(4) 0.2137(4) 0.4617(2) 0.0385(10) Uani 1 1 d . . .
C33 C 0.9898(4) 0.3902(5) 0.3957(3) 0.0586(14) Uani 1 1 d . . .
H33A H 0.9626 0.3798 0.3397 0.088 Uiso 1 1 calc R . .
H33B H 1.0608 0.3706 0.4004 0.088 Uiso 1 1 calc R . .
H33C H 1.0139 0.4751 0.4203 0.088 Uiso 1 1 calc R . .
C34 C 0.5430(4) 0.2047(4) 0.4517(3) 0.0487(12) Uani 1 1 d . . .
H34A H 0.5448 0.2854 0.4679 0.073 Uiso 1 1 calc R . .
H34B H 0.4899 0.1477 0.4847 0.073 Uiso 1 1 calc R . .
H34C H 0.5104 0.1750 0.3961 0.073 Uiso 1 1 calc R . .
C35 C 0.4364(4) 0.3632(4) 0.3024(3) 0.0499(12) Uani 1 1 d . . .
H35A H 0.4095 0.2988 0.3363 0.060 Uiso 1 1 calc R . .
H35B H 0.4634 0.4412 0.3392 0.060 Uiso 1 1 calc R . .
C36 C 0.1560(4) 0.2133(5) 0.2782(3) 0.0720(16) Uani 1 1 d . . .
H36A H 0.1617 0.1370 0.2584 0.108 Uiso 1 1 calc R . .
H36B H 0.0798 0.2114 0.2544 0.108 Uiso 1 1 calc R . .
H36C H 0.1549 0.2223 0.3359 0.108 Uiso 1 1 calc R . .
C37 C 0.2935(5) 0.3183(6) 0.1418(3) 0.0885(19) Uani 1 1 d . . .
H37A H 0.3692 0.3812 0.1265 0.133 Uiso 1 1 calc R . .
H37B H 0.2214 0.3226 0.1166 0.133 Uiso 1 1 calc R . .
H37C H 0.2910 0.2375 0.1246 0.133 Uiso 1 1 calc R . .
C38 C 0.2605(5) 0.4811(4) 0.2745(4) 0.0745(17) Uani 1 1 d . . .
H38A H 0.2599 0.5008 0.3318 0.112 Uiso 1 1 calc R . .
H38B H 0.1800 0.4643 0.2483 0.112 Uiso 1 1 calc R . .
H38C H 0.3253 0.5505 0.2555 0.112 Uiso 1 1 calc R . .
C39 C 0.6572(5) 0.5203(4) 0.0967(3) 0.0650(14) Uani 1 1 d U . .
H39A H 0.5977 0.4466 0.0611 0.078 Uiso 1 1 calc R . .
H39B H 0.7419 0.5278 0.0901 0.078 Uiso 1 1 calc R . .
C40 C 0.6461(7) 0.6317(5) 0.0793(3) 0.1011(19) Uani 1 1 d U . .
H40A H 0.7138 0.6780 0.0481 0.121 Uiso 1 1 calc R . .
H40B H 0.5661 0.6087 0.0486 0.121 Uiso 1 1 calc R . .
C41 C 0.6534(7) 0.7048(5) 0.1545(3) 0.1055(19) Uani 1 1 d U . .
H41A H 0.6021 0.7500 0.1510 0.127 Uiso 1 1 calc R . .
H41B H 0.7399 0.7641 0.1717 0.127 Uiso 1 1 calc R . .
C42 C 0.6063(5) 0.6171(4) 0.2092(3) 0.0496(11) Uani 1 1 d U . .
H42A H 0.6496 0.6537 0.2628 0.059 Uiso 1 1 calc R . .
H42B H 0.5167 0.5916 0.2125 0.059 Uiso 1 1 calc R . .
N1 N 0.6578(3) 0.2700(3) 0.13680(19) 0.0432(9) Uani 1 1 d . . .
N2 N 0.5708(3) 0.1508(3) 0.22927(18) 0.0346(8) Uani 1 1 d . . .
N3 N 0.7755(3) 0.5477(3) 0.33870(18) 0.0342(8) Uani 1 1 d . . .
N4 N 0.7394(3) 0.3649(3) 0.37319(18) 0.0321(8) Uani 1 1 d . . .
O1 O 0.6297(3) 0.5134(2) 0.17785(15) 0.0425(7) Uani 1 1 d U . .
Si1 Si 0.29159(11) 0.34459(12) 0.25177(8) 0.0475(3) Uani 1 1 d . . .
Y1 Y 0.62372(4) 0.36617(4) 0.25874(2) 0.02998(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.391(7) . ?
C1 C2 1.405(7) . ?
C1 N1 1.436(5) . ?
C2 C3 1.396(7) . ?
C2 C7 1.488(7) . ?
C3 C4 1.331(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(7) . ?
C5 H5 0.9500 . ?
C6 C8 1.510(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.309(5) . ?
C9 N1 1.330(5) . ?
C9 Y1 2.786(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(6) . ?
C10 C15 1.393(6) . ?
C10 N2 1.426(5) . ?
C11 C12 1.372(6) . ?
C11 C16 1.503(6) . ?
C12 C13 1.378(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.350(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(6) . ?
C14 H14 0.9500 . ?
C15 C17 1.502(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.406(6) . ?
C18 N3 1.411(5) . ?
C18 C19 1.414(6) . ?
C19 C20 1.393(6) . ?
C19 C24 1.492(6) . ?
C20 C21 1.359(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C25 1.500(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N4 1.300(5) . ?
C26 N3 1.320(5) . ?
C26 Y1 2.767(4) . ?
C26 H26 0.9500 . ?
C27 C32 1.393(5) . ?
C27 C28 1.396(6) . ?
C27 N4 1.434(4) . ?
C28 C29 1.421(6) . ?
C28 C33 1.487(6) . ?
C29 C30 1.343(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 C34 1.485(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si1 1.831(4) . ?
C35 Y1 2.371(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 Si1 1.859(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si1 1.871(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Si1 1.854(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O1 1.443(5) . ?
C39 C40 1.492(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.443(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.463(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O1 1.449(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N1 Y1 2.388(3) . ?
N2 Y1 2.410(3) . ?
N3 Y1 2.400(3) . ?
N4 Y1 2.378(3) . ?
O1 Y1 2.396(2) . ?

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
C6 C1 C2 121.8(5) . . ?
C6 C1 N1 119.0(5) . . ?
C2 C1 N1 119.1(5) . . ?
C3 C2 C1 117.2(6) . . ?
C3 C2 C7 121.2(5) . . ?
C1 C2 C7 121.6(4) . . ?
C4 C3 C2 122.3(6) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.0(6) . . ?
C1 C6 C8 120.9(5) . . ?
C5 C6 C8 121.1(6) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 N1 118.6(4) . . ?
N2 C9 Y1 59.8(2) . . ?
N1 C9 Y1 58.9(2) . . ?
N2 C9 H9 120.7 . . ?
N1 C9 H9 120.7 . . ?
Y1 C9 H9 175.8 . . ?
C11 C10 C15 120.9(4) . . ?
C11 C10 N2 119.0(4) . . ?
C15 C10 N2 120.1(4) . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 C16 120.5(5) . . ?
C10 C11 C16 119.9(4) . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 117.6(5) . . ?
C10 C15 C17 122.7(4) . . ?
C14 C15 C17 119.6(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 N3 121.0(4) . . ?
C23 C18 C19 120.3(4) . . ?
N3 C18 C19 118.7(4) . . ?
C20 C19 C18 118.1(5) . . ?
C20 C19 C24 121.5(5) . . ?
C18 C19 C24 120.4(4) . . ?
C21 C20 C19 122.0(5) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C18 118.4(5) . . ?
C22 C23 C25 120.3(5) . . ?
C18 C23 C25 121.3(4) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 N3 118.9(4) . . ?
N4 C26 Y1 59.2(2) . . ?
N3 C26 Y1 60.1(2) . . ?
N4 C26 H26 120.5 . . ?
N3 C26 H26 120.5 . . ?
Y1 C26 H26 174.1 . . ?
C32 C27 C28 121.7(4) . . ?
C32 C27 N4 118.9(3) . . ?
C28 C27 N4 119.3(4) . . ?
C27 C28 C29 116.5(4) . . ?
C27 C28 C33 122.4(4) . . ?
C29 C28 C33 121.1(4) . . ?
C30 C29 C28 122.1(5) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 121.5(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 118.3(4) . . ?
C31 C32 C34 120.5(4) . . ?
C27 C32 C34 121.2(3) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 Y1 134.0(2) . . ?
Si1 C35 H35A 103.7 . . ?
Y1 C35 H35A 103.7 . . ?
Si1 C35 H35B 103.7 . . ?
Y1 C35 H35B 103.7 . . ?
H35A C35 H35B 105.3 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C40 105.0(4) . . ?
O1 C39 H39A 110.7 . . ?
C40 C39 H39A 110.7 . . ?
O1 C39 H39B 110.7 . . ?
C40 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C41 C40 C39 106.9(4) . . ?
C41 C40 H40A 110.3 . . ?
C39 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
C39 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
C40 C41 C42 104.9(5) . . ?
C40 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.8 . . ?
O1 C42 C41 106.2(4) . . ?
O1 C42 H42A 110.5 . . ?
C41 C42 H42A 110.5 . . ?
O1 C42 H42B 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C9 N1 C1 115.7(3) . . ?
C9 N1 Y1 92.6(2) . . ?
C1 N1 Y1 151.7(3) . . ?
C9 N2 C10 117.6(3) . . ?
C9 N2 Y1 92.1(2) . . ?
C10 N2 Y1 147.5(3) . . ?
C26 N3 C18 118.2(3) . . ?
C26 N3 Y1 91.4(3) . . ?
C18 N3 Y1 148.1(2) . . ?
C26 N4 C27 119.0(3) . . ?
C26 N4 Y1 92.9(2) . . ?
C27 N4 Y1 148.1(3) . . ?
C39 O1 C42 109.1(3) . . ?
C39 O1 Y1 129.9(2) . . ?
C42 O1 Y1 121.0(2) . . ?
C35 Si1 C38 113.1(2) . . ?
C35 Si1 C36 111.9(2) . . ?
C38 Si1 C36 106.9(2) . . ?
C35 Si1 C37 111.5(2) . . ?
C38 Si1 C37 105.4(3) . . ?
C36 Si1 C37 107.5(3) . . ?
C35 Y1 N4 105.83(13) . . ?
C35 Y1 N1 128.99(14) . . ?
N4 Y1 N1 115.72(11) . . ?
C35 Y1 O1 88.26(13) . . ?
N4 Y1 O1 136.53(11) . . ?
N1 Y1 O1 81.55(10) . . ?
C35 Y1 N3 101.98(14) . . ?
N4 Y1 N3 56.36(11) . . ?
N1 Y1 N3 124.99(12) . . ?
O1 Y1 N3 80.75(10) . . ?
C35 Y1 N2 101.26(14) . . ?
N4 Y1 N2 85.46(11) . . ?
N1 Y1 N2 56.44(11) . . ?
O1 Y1 N2 132.73(10) . . ?
N3 Y1 N2 139.44(10) . . ?
C35 Y1 C26 103.99(13) . . ?
N4 Y1 C26 27.98(10) . . ?
N1 Y1 C26 126.62(12) . . ?
O1 Y1 C26 109.18(11) . . ?
N3 Y1 C26 28.49(10) . . ?
N2 Y1 C26 112.95(11) . . ?
C35 Y1 C9 118.91(15) . . ?
N4 Y1 C9 100.37(11) . . ?
N1 Y1 C9 28.49(11) . . ?
O1 Y1 C9 108.31(11) . . ?
N3 Y1 C9 137.95(11) . . ?
N2 Y1 C9 28.01(10) . . ?
C26 Y1 C9 122.68(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.4(7) . . . . ?
N1 C1 C2 C3 175.0(4) . . . . ?
C6 C1 C2 C7 179.2(5) . . . . ?
N1 C1 C2 C7 -3.4(7) . . . . ?
C1 C2 C3 C4 2.6(8) . . . . ?
C7 C2 C3 C4 -179.0(6) . . . . ?
C2 C3 C4 C5 -2.0(10) . . . . ?
C3 C4 C5 C6 1.0(10) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
N1 C1 C6 C5 -175.9(4) . . . . ?
C2 C1 C6 C8 -176.4(5) . . . . ?
N1 C1 C6 C8 6.2(7) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C4 C5 C6 C8 177.1(6) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
N2 C10 C11 C12 -178.3(4) . . . . ?
C15 C10 C11 C16 -178.6(4) . . . . ?
N2 C10 C11 C16 2.3(6) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C16 C11 C12 C13 -179.9(5) . . . . ?
C11 C12 C13 C14 -1.7(8) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
C11 C10 C15 C14 -1.3(6) . . . . ?
N2 C10 C15 C14 177.8(4) . . . . ?
C11 C10 C15 C17 -179.2(4) . . . . ?
N2 C10 C15 C17 -0.2(6) . . . . ?
C13 C14 C15 C10 0.4(7) . . . . ?
C13 C14 C15 C17 178.3(4) . . . . ?
C23 C18 C19 C20 -0.9(6) . . . . ?
N3 C18 C19 C20 177.4(4) . . . . ?
C23 C18 C19 C24 177.1(4) . . . . ?
N3 C18 C19 C24 -4.6(6) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C24 C19 C20 C21 -177.0(5) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C21 C22 C23 C18 -0.3(7) . . . . ?
C21 C22 C23 C25 -178.2(4) . . . . ?
N3 C18 C23 C22 -177.7(4) . . . . ?
C19 C18 C23 C22 0.5(6) . . . . ?
N3 C18 C23 C25 0.2(6) . . . . ?
C19 C18 C23 C25 178.4(4) . . . . ?
C32 C27 C28 C29 -0.5(6) . . . . ?
N4 C27 C28 C29 -178.2(4) . . . . ?
C32 C27 C28 C33 177.8(4) . . . . ?
N4 C27 C28 C33 0.1(6) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C33 C28 C29 C30 -178.8(5) . . . . ?
C28 C29 C30 C31 1.4(8) . . . . ?
C29 C30 C31 C32 -1.4(8) . . . . ?
C30 C31 C32 C27 0.5(7) . . . . ?
C30 C31 C32 C34 -177.0(4) . . . . ?
C28 C27 C32 C31 0.4(6) . . . . ?
N4 C27 C32 C31 178.2(4) . . . . ?
C28 C27 C32 C34 178.0(4) . . . . ?
N4 C27 C32 C34 -4.3(6) . . . . ?
O1 C39 C40 C41 18.4(7) . . . . ?
C39 C40 C41 C42 -27.9(8) . . . . ?
C40 C41 C42 O1 26.8(7) . . . . ?
N2 C9 N1 C1 -176.6(4) . . . . ?
Y1 C9 N1 C1 178.5(4) . . . . ?
N2 C9 N1 Y1 4.9(4) . . . . ?
C6 C1 N1 C9 -107.8(5) . . . . ?
C2 C1 N1 C9 74.8(5) . . . . ?
C6 C1 N1 Y1 69.1(8) . . . . ?
C2 C1 N1 Y1 -108.4(7) . . . . ?
N1 C9 N2 C10 -171.2(4) . . . . ?
Y1 C9 N2 C10 -166.3(4) . . . . ?
N1 C9 N2 Y1 -4.9(4) . . . . ?
C11 C10 N2 C9 -117.5(4) . . . . ?
C15 C10 N2 C9 63.4(5) . . . . ?
C11 C10 N2 Y1 88.5(6) . . . . ?
C15 C10 N2 Y1 -90.5(6) . . . . ?
N4 C26 N3 C18 174.3(3) . . . . ?
Y1 C26 N3 C18 167.6(4) . . . . ?
N4 C26 N3 Y1 6.7(4) . . . . ?
C23 C18 N3 C26 -65.5(5) . . . . ?
C19 C18 N3 C26 116.2(4) . . . . ?
C23 C18 N3 Y1 90.5(6) . . . . ?
C19 C18 N3 Y1 -87.8(6) . . . . ?
N3 C26 N4 C27 175.0(3) . . . . ?
Y1 C26 N4 C27 -178.2(4) . . . . ?
N3 C26 N4 Y1 -6.8(4) . . . . ?
C32 C27 N4 C26 120.1(4) . . . . ?
C28 C27 N4 C26 -62.1(5) . . . . ?
C32 C27 N4 Y1 -56.5(6) . . . . ?
C28 C27 N4 Y1 121.3(5) . . . . ?
C40 C39 O1 C42 -1.5(6) . . . . ?
C40 C39 O1 Y1 179.9(4) . . . . ?
C41 C42 O1 C39 -15.6(6) . . . . ?
C41 C42 O1 Y1 163.2(4) . . . . ?
Y1 C35 Si1 C38 -116.7(3) . . . . ?
Y1 C35 Si1 C36 122.5(3) . . . . ?
Y1 C35 Si1 C37 1.9(4) . . . . ?
Si1 C35 Y1 N4 -171.3(3) . . . . ?
Si1 C35 Y1 N1 -27.2(4) . . . . ?
Si1 C35 Y1 O1 50.4(3) . . . . ?
Si1 C35 Y1 N3 130.6(3) . . . . ?
Si1 C35 Y1 N2 -82.9(3) . . . . ?
Si1 C35 Y1 C26 159.8(3) . . . . ?
Si1 C35 Y1 C9 -59.6(4) . . . . ?
C26 N4 Y1 C35 -90.1(3) . . . . ?
C27 N4 Y1 C35 86.9(5) . . . . ?
C26 N4 Y1 N1 120.3(2) . . . . ?
C27 N4 Y1 N1 -62.7(5) . . . . ?
C26 N4 Y1 O1 14.6(3) . . . . ?
C27 N4 Y1 O1 -168.4(4) . . . . ?
C26 N4 Y1 N3 3.9(2) . . . . ?
C27 N4 Y1 N3 -179.0(5) . . . . ?
C26 N4 Y1 N2 169.5(2) . . . . ?
C27 N4 Y1 N2 -13.5(5) . . . . ?
C27 N4 Y1 C26 177.0(6) . . . . ?
C26 N4 Y1 C9 145.7(2) . . . . ?
C27 N4 Y1 C9 -37.3(5) . . . . ?
C9 N1 Y1 C35 -79.2(3) . . . . ?
C1 N1 Y1 C35 103.7(7) . . . . ?
C9 N1 Y1 N4 62.0(3) . . . . ?
C1 N1 Y1 N4 -115.1(6) . . . . ?
C9 N1 Y1 O1 -160.0(3) . . . . ?
C1 N1 Y1 O1 22.9(6) . . . . ?
C9 N1 Y1 N3 127.6(2) . . . . ?
C1 N1 Y1 N3 -49.5(7) . . . . ?
C9 N1 Y1 N2 -2.8(2) . . . . ?
C1 N1 Y1 N2 -179.9(7) . . . . ?
C9 N1 Y1 C26 92.3(3) . . . . ?
C1 N1 Y1 C26 -84.8(7) . . . . ?
C1 N1 Y1 C9 -177.1(8) . . . . ?
C39 O1 Y1 C35 -135.4(4) . . . . ?
C42 O1 Y1 C35 46.2(3) . . . . ?
C39 O1 Y1 N4 113.2(4) . . . . ?
C42 O1 Y1 N4 -65.2(3) . . . . ?
C39 O1 Y1 N1 -5.5(4) . . . . ?
C42 O1 Y1 N1 176.0(3) . . . . ?
C39 O1 Y1 N3 122.2(4) . . . . ?
C42 O1 Y1 N3 -56.3(3) . . . . ?
C39 O1 Y1 N2 -31.6(4) . . . . ?
C42 O1 Y1 N2 149.9(3) . . . . ?
C39 O1 Y1 C26 120.4(4) . . . . ?
C42 O1 Y1 C26 -58.0(3) . . . . ?
C39 O1 Y1 C9 -15.4(4) . . . . ?
C42 O1 Y1 C9 166.1(3) . . . . ?
C26 N3 Y1 C35 97.3(2) . . . . ?
C18 N3 Y1 C35 -61.7(5) . . . . ?
C26 N3 Y1 N4 -3.9(2) . . . . ?
C18 N3 Y1 N4 -162.9(5) . . . . ?
C26 N3 Y1 N1 -103.7(2) . . . . ?
C18 N3 Y1 N1 97.3(5) . . . . ?
C26 N3 Y1 O1 -176.5(2) . . . . ?
C18 N3 Y1 O1 24.5(5) . . . . ?
C26 N3 Y1 N2 -26.4(3) . . . . ?
C18 N3 Y1 N2 174.6(5) . . . . ?
C18 N3 Y1 C26 -159.0(6) . . . . ?
C26 N3 Y1 C9 -69.3(3) . . . . ?
C18 N3 Y1 C9 131.7(5) . . . . ?
C9 N2 Y1 C35 132.5(2) . . . . ?
C10 N2 Y1 C35 -70.5(5) . . . . ?
C9 N2 Y1 N4 -122.3(2) . . . . ?
C10 N2 Y1 N4 34.8(5) . . . . ?
C9 N2 Y1 N1 2.9(2) . . . . ?
C10 N2 Y1 N1 159.9(5) . . . . ?
C9 N2 Y1 O1 34.3(3) . . . . ?
C10 N2 Y1 O1 -168.6(5) . . . . ?
C9 N2 Y1 N3 -103.6(3) . . . . ?
C10 N2 Y1 N3 53.4(6) . . . . ?
C9 N2 Y1 C26 -116.9(2) . . . . ?
C10 N2 Y1 C26 40.1(5) . . . . ?
C10 N2 Y1 C9 157.0(6) . . . . ?
N4 C26 Y1 C35 97.5(2) . . . . ?
N3 C26 Y1 C35 -89.4(2) . . . . ?
N3 C26 Y1 N4 173.1(4) . . . . ?
N4 C26 Y1 N1 -75.7(3) . . . . ?
N3 C26 Y1 N1 97.4(2) . . . . ?
N4 C26 Y1 O1 -169.4(2) . . . . ?
N3 C26 Y1 O1 3.7(2) . . . . ?
N4 C26 Y1 N3 -173.1(4) . . . . ?
N4 C26 Y1 N2 -11.4(3) . . . . ?
N3 C26 Y1 N2 161.7(2) . . . . ?
N4 C26 Y1 C9 -41.3(3) . . . . ?
N3 C26 Y1 C9 131.9(2) . . . . ?
N2 C9 Y1 C35 -55.7(3) . . . . ?
N1 C9 Y1 C35 119.3(3) . . . . ?
N2 C9 Y1 N4 59.0(2) . . . . ?
N1 C9 Y1 N4 -126.0(2) . . . . ?
N2 C9 Y1 N1 -175.0(4) . . . . ?
N2 C9 Y1 O1 -154.1(2) . . . . ?
N1 C9 Y1 O1 20.9(3) . . . . ?
N2 C9 Y1 N3 109.3(3) . . . . ?
N1 C9 Y1 N3 -75.7(3) . . . . ?
N1 C9 Y1 N2 175.0(4) . . . . ?
N2 C9 Y1 C26 77.3(3) . . . . ?
N1 C9 Y1 C26 -107.7(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 305 54 ' '
2 0.145 0.640 0.352 9 1 ' '
3 0.250 0.094 0.398 14 1 ' '
4 0.364 0.558 0.441 15 1 ' '
5 0.636 0.442 0.559 15 1 ' '
6 0.750 0.905 0.602 14 1 ' '
7 0.855 0.360 0.648 9 0 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 982911'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H89 N4 O Si Y'
_chemical_formula_weight         975.33

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.795(2)
_cell_length_b                   16.625(3)
_cell_length_c                   28.098(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.476(3)
_cell_angle_gamma                90.00
_cell_volume                     6437.7(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9185
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.74

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7488
_exptl_absorpt_correction_T_max  0.7683
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54427
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.55
_reflns_number_total             14817
_reflns_number_gt                8140
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0415P)²+0.7420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14817
_refine_ls_number_parameters     605
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8992(3) 0.7271(2) 0.46724(13) 0.0553(10) Uani 1 1 d . . .
H1A H 0.9091 0.7811 0.4784 0.083 Uiso 1 1 calc R . .
H1B H 0.8358 0.7226 0.4520 0.083 Uiso 1 1 calc R . .
H1C H 0.9474 0.7140 0.4448 0.083 Uiso 1 1 calc R . .
N1 N 0.90790(16) 0.79417(15) 0.58054(9) 0.0315(6) Uani 1 1 d . . .
O1 O 0.62622(18) 0.89573(15) 0.62246(10) 0.0659(8) Uani 1 1 d U . .
Si1 Si 0.52576(7) 0.77276(6) 0.50131(4) 0.0468(3) Uani 1 1 d . . .
Y1 Y 0.74114(2) 0.794960(18) 0.600361(11) 0.03025(9) Uani 1 1 d . . .
C2 C 0.9075(2) 0.66945(19) 0.50895(12) 0.0391(8) Uani 1 1 d . . .
H2 H 0.8511 0.6786 0.5283 0.047 Uiso 1 1 calc R . .
N2 N 0.83174(17) 0.91566(15) 0.58022(9) 0.0297(6) Uani 1 1 d . . .
C3 C 0.9020(3) 0.5831(2) 0.49157(14) 0.0537(10) Uani 1 1 d . . .
H3A H 0.9540 0.5730 0.4707 0.081 Uiso 1 1 calc R . .
H3B H 0.8410 0.5743 0.4747 0.081 Uiso 1 1 calc R . .
H3C H 0.9077 0.5473 0.5183 0.081 Uiso 1 1 calc R . .
N3 N 0.76556(17) 0.65283(15) 0.62418(9) 0.0318(6) Uani 1 1 d . . .
C4 C 0.9965(2) 0.68806(19) 0.53987(12) 0.0346(8) Uani 1 1 d . . .
N4 N 0.6940(2) 0.73920(16) 0.67430(10) 0.0408(7) Uani 1 1 d . . .
C5 C 1.0834(2) 0.6475(2) 0.53371(13) 0.0450(9) Uani 1 1 d . . .
H5 H 1.0847 0.6051 0.5122 0.054 Uiso 1 1 calc R . .
C6 C 1.1669(3) 0.6686(2) 0.55864(14) 0.0509(10) Uani 1 1 d . . .
H6 H 1.2245 0.6415 0.5534 0.061 Uiso 1 1 calc R . .
C7 C 1.1655(2) 0.7298(2) 0.59134(14) 0.0493(10) Uani 1 1 d . . .
H7 H 1.2231 0.7436 0.6078 0.059 Uiso 1 1 calc R . .
C8 C 1.0817(2) 0.7720(2) 0.60085(12) 0.0394(9) Uani 1 1 d . . .
C9 C 1.0810(2) 0.8359(2) 0.63824(13) 0.0472(10) Uani 1 1 d . . .
H9 H 1.0459 0.8819 0.6241 0.057 Uiso 1 1 calc R . .
C10 C 1.1809(3) 0.8667(3) 0.65492(16) 0.0726(13) Uani 1 1 d . . .
H10A H 1.2161 0.8244 0.6713 0.109 Uiso 1 1 calc R . .
H10B H 1.1737 0.9114 0.6761 0.109 Uiso 1 1 calc R . .
H10C H 1.2159 0.8836 0.6279 0.109 Uiso 1 1 calc R . .
C11 C 1.0259(3) 0.8105(2) 0.68157(15) 0.0668(12) Uani 1 1 d . . .
H11A H 0.9635 0.7898 0.6714 0.100 Uiso 1 1 calc R . .
H11B H 1.0176 0.8562 0.7019 0.100 Uiso 1 1 calc R . .
H11C H 1.0619 0.7696 0.6987 0.100 Uiso 1 1 calc R . .
C12 C 0.9960(2) 0.75065(19) 0.57343(12) 0.0338(8) Uani 1 1 d . . .
C13 C 0.9070(2) 0.87088(19) 0.56947(10) 0.0301(7) Uani 1 1 d . . .
H13 H 0.9589 0.8936 0.5542 0.036 Uiso 1 1 calc R . .
C14 C 0.7126(3) 0.9646(2) 0.44929(14) 0.0551(10) Uani 1 1 d . . .
H14A H 0.6603 0.9654 0.4708 0.083 Uiso 1 1 calc R . .
H14B H 0.7029 0.9212 0.4271 0.083 Uiso 1 1 calc R . .
H14C H 0.7140 1.0147 0.4323 0.083 Uiso 1 1 calc R . .
C15 C 0.8074(2) 0.9530(2) 0.47715(11) 0.0373(8) Uani 1 1 d . . .
H15 H 0.8046 0.9006 0.4930 0.045 Uiso 1 1 calc R . .
C16 C 0.8924(2) 0.9507(2) 0.44390(13) 0.0498(10) Uani 1 1 d . . .
H16A H 0.8976 1.0016 0.4282 0.075 Uiso 1 1 calc R . .
H16B H 0.8815 0.9091 0.4205 0.075 Uiso 1 1 calc R . .
H16C H 0.9514 0.9398 0.4621 0.075 Uiso 1 1 calc R . .
C17 C 0.8236(2) 1.01570(19) 0.51520(12) 0.0364(8) Uani 1 1 d . . .
C18 C 0.8266(2) 1.0969(2) 0.50174(14) 0.0480(9) Uani 1 1 d . . .
H18 H 0.8210 1.1101 0.4696 0.058 Uiso 1 1 calc R . .
C19 C 0.8377(3) 1.1575(2) 0.53502(17) 0.0612(11) Uani 1 1 d . . .
H19 H 0.8396 1.2110 0.5254 0.073 Uiso 1 1 calc R . .
C20 C 0.8461(3) 1.1378(2) 0.58243(16) 0.0570(11) Uani 1 1 d . . .
H20 H 0.8536 1.1789 0.6047 0.068 Uiso 1 1 calc R . .
C21 C 0.8436(2) 1.0594(2) 0.59820(13) 0.0417(9) Uani 1 1 d . . .
C22 C 0.8584(3) 1.0403(2) 0.65081(13) 0.0501(10) Uani 1 1 d . . .
H22 H 0.8356 0.9852 0.6558 0.060 Uiso 1 1 calc R . .
C23 C 0.8005(3) 1.0960(2) 0.68248(15) 0.0641(12) Uani 1 1 d . . .
H23A H 0.8262 1.1496 0.6811 0.096 Uiso 1 1 calc R . .
H23B H 0.8053 1.0771 0.7148 0.096 Uiso 1 1 calc R . .
H23C H 0.7336 1.0964 0.6714 0.096 Uiso 1 1 calc R . .
C24 C 0.9668(3) 1.0429(3) 0.66525(15) 0.0668(12) Uani 1 1 d . . .
H24A H 1.0014 1.0068 0.6454 0.100 Uiso 1 1 calc R . .
H24B H 0.9760 1.0268 0.6979 0.100 Uiso 1 1 calc R . .
H24C H 0.9907 1.0966 0.6614 0.100 Uiso 1 1 calc R . .
C25 C 0.8335(2) 0.99711(19) 0.56411(12) 0.0324(7) Uani 1 1 d . . .
C26 C 1.0576(3) 0.5817(3) 0.66286(16) 0.0667(12) Uani 1 1 d . . .
H26A H 1.0761 0.5285 0.6729 0.100 Uiso 1 1 calc R . .
H26B H 1.0924 0.6206 0.6822 0.100 Uiso 1 1 calc R . .
H26C H 1.0726 0.5890 0.6301 0.100 Uiso 1 1 calc R . .
C27 C 0.9480(2) 0.5930(2) 0.66823(13) 0.0490(10) Uani 1 1 d . . .
H27 H 0.9328 0.6499 0.6627 0.059 Uiso 1 1 calc R . .
C28 C 0.9246(3) 0.5730(3) 0.71940(15) 0.0782(14) Uani 1 1 d . . .
H28A H 0.8567 0.5819 0.7237 0.117 Uiso 1 1 calc R . .
H28B H 0.9622 0.6069 0.7408 0.117 Uiso 1 1 calc R . .
H28C H 0.9400 0.5177 0.7259 0.117 Uiso 1 1 calc R . .
C29 C 0.8864(2) 0.5441(2) 0.63329(12) 0.0410(9) Uani 1 1 d . . .
C30 C 0.9155(3) 0.4672(2) 0.62112(14) 0.0492(10) Uani 1 1 d . . .
H30 H 0.9750 0.4482 0.6333 0.059 Uiso 1 1 calc R . .
C31 C 0.8601(3) 0.4183(2) 0.59187(14) 0.0578(11) Uani 1 1 d . . .
H31 H 0.8815 0.3669 0.5845 0.069 Uiso 1 1 calc R . .
C32 C 0.7722(3) 0.4459(2) 0.57346(14) 0.0557(11) Uani 1 1 d . . .
H32 H 0.7340 0.4125 0.5538 0.067 Uiso 1 1 calc R . .
C33 C 0.7391(3) 0.5233(2) 0.58387(12) 0.0421(9) Uani 1 1 d . . .
C34 C 0.6404(3) 0.5491(2) 0.56457(13) 0.0501(10) Uani 1 1 d . . .
H34 H 0.6321 0.6060 0.5726 0.060 Uiso 1 1 calc R . .
C35 C 0.6295(3) 0.5413(3) 0.51017(14) 0.0659(12) Uani 1 1 d . . .
H35A H 0.6778 0.5736 0.4957 0.099 Uiso 1 1 calc R . .
H35B H 0.5661 0.5594 0.4995 0.099 Uiso 1 1 calc R . .
H35C H 0.6376 0.4860 0.5013 0.099 Uiso 1 1 calc R . .
C36 C 0.5606(3) 0.5014(3) 0.58854(16) 0.0704(13) Uani 1 1 d . . .
H36A H 0.5637 0.4460 0.5791 0.106 Uiso 1 1 calc R . .
H36B H 0.4983 0.5231 0.5790 0.106 Uiso 1 1 calc R . .
H36C H 0.5699 0.5054 0.6225 0.106 Uiso 1 1 calc R . .
C37 C 0.7967(2) 0.57224(19) 0.61400(12) 0.0360(8) Uani 1 1 d . . .
C38 C 0.7216(2) 0.6657(2) 0.66359(12) 0.0359(8) Uani 1 1 d . . .
H38 H 0.7098 0.6232 0.6841 0.043 Uiso 1 1 calc R . .
C39 C 0.6430(3) 0.7519(2) 0.71686(13) 0.0452(9) Uani 1 1 d . . .
C40 C 0.5481(3) 0.7225(2) 0.72146(13) 0.0498(10) Uani 1 1 d . . .
C41 C 0.4943(3) 0.6686(3) 0.68396(14) 0.0631(12) Uani 1 1 d . . .
H41 H 0.5323 0.6680 0.6553 0.076 Uiso 1 1 calc R . .
C42 C 0.4866(3) 0.5823(3) 0.70172(16) 0.0824(15) Uani 1 1 d . . .
H42A H 0.5504 0.5611 0.7085 0.124 Uiso 1 1 calc R . .
H42B H 0.4540 0.5500 0.6777 0.124 Uiso 1 1 calc R . .
H42C H 0.4504 0.5814 0.7302 0.124 Uiso 1 1 calc R . .
C43 C 0.3930(3) 0.6982(4) 0.66984(18) 0.117(2) Uani 1 1 d . . .
H43A H 0.3671 0.6670 0.6435 0.176 Uiso 1 1 calc R . .
H43B H 0.3959 0.7538 0.6607 0.176 Uiso 1 1 calc R . .
H43C H 0.3519 0.6926 0.6964 0.176 Uiso 1 1 calc R . .
C44 C 0.5007(3) 0.7418(3) 0.76260(15) 0.0619(12) Uani 1 1 d . . .
H44 H 0.4382 0.7226 0.7662 0.074 Uiso 1 1 calc R . .
C45 C 0.5435(4) 0.7886(3) 0.79822(17) 0.0729(14) Uani 1 1 d . . .
H45 H 0.5101 0.8010 0.8253 0.087 Uiso 1 1 calc R . .
C46 C 0.6356(4) 0.8164(2) 0.79310(16) 0.0754(14) Uani 1 1 d . . .
H46 H 0.6640 0.8488 0.8168 0.090 Uiso 1 1 calc R . .
C47 C 0.6877(3) 0.7977(2) 0.75371(15) 0.0590(11) Uani 1 1 d . . .
C48 C 0.7900(4) 0.8271(3) 0.75047(18) 0.0766(15) Uani 1 1 d . . .
H48 H 0.8096 0.8191 0.7177 0.092 Uiso 1 1 calc R . .
C49 C 0.8565(4) 0.7777(4) 0.7830(3) 0.157(3) Uani 1 1 d . . .
H49A H 0.8465 0.7920 0.8155 0.235 Uiso 1 1 calc R . .
H49B H 0.9227 0.7880 0.7758 0.235 Uiso 1 1 calc R . .
H49C H 0.8425 0.7216 0.7784 0.235 Uiso 1 1 calc R . .
C50 C 0.8040(5) 0.9135(3) 0.7627(3) 0.147(3) Uani 1 1 d . . .
H50A H 0.7939 0.9213 0.7960 0.220 Uiso 1 1 calc R . .
H50B H 0.7583 0.9454 0.7442 0.220 Uiso 1 1 calc R . .
H50C H 0.8688 0.9295 0.7559 0.220 Uiso 1 1 calc R . .
C51 C 0.6509(2) 0.7721(2) 0.52771(13) 0.0451(9) Uani 1 1 d . . .
H51A H 0.6837 0.8074 0.5061 0.054 Uiso 1 1 calc R . .
H51B H 0.6723 0.7184 0.5195 0.054 Uiso 1 1 calc R . .
C52 C 0.4423(3) 0.7070(3) 0.53480(17) 0.0724(13) Uani 1 1 d . . .
H52A H 0.4625 0.6519 0.5323 0.109 Uiso 1 1 calc R . .
H52B H 0.3773 0.7125 0.5215 0.109 Uiso 1 1 calc R . .
H52C H 0.4441 0.7227 0.5677 0.109 Uiso 1 1 calc R . .
C53 C 0.4696(3) 0.8756(2) 0.49960(17) 0.0712(13) Uani 1 1 d . . .
H53A H 0.4671 0.8962 0.5314 0.107 Uiso 1 1 calc R . .
H53B H 0.4050 0.8723 0.4856 0.107 Uiso 1 1 calc R . .
H53C H 0.5079 0.9108 0.4809 0.107 Uiso 1 1 calc R . .
C54 C 0.5196(3) 0.7385(3) 0.43809(16) 0.0844(15) Uani 1 1 d . . .
H54A H 0.5558 0.7748 0.4191 0.127 Uiso 1 1 calc R . .
H54B H 0.4531 0.7375 0.4265 0.127 Uiso 1 1 calc R . .
H54C H 0.5467 0.6855 0.4361 0.127 Uiso 1 1 calc R . .
C55 C 0.6124(3) 0.9732(3) 0.6058(2) 0.0888(13) Uani 1 1 d U . .
H55A H 0.5944 0.9729 0.5721 0.107 Uiso 1 1 calc R . .
H55B H 0.6711 1.0047 0.6109 0.107 Uiso 1 1 calc R . .
C56 C 0.5313(4) 1.0076(3) 0.6341(3) 0.1145(15) Uani 1 1 d U . .
H56A H 0.5571 1.0444 0.6582 0.137 Uiso 1 1 calc R . .
H56B H 0.4855 1.0365 0.6132 0.137 Uiso 1 1 calc R . .
C57 C 0.4862(5) 0.9436(4) 0.6551(3) 0.1400(18) Uani 1 1 d U . .
H57A H 0.4171 0.9442 0.6469 0.168 Uiso 1 1 calc R . .
H57B H 0.4952 0.9465 0.6895 0.168 Uiso 1 1 calc R . .
C58 C 0.5302(4) 0.8703(4) 0.6373(3) 0.1322(16) Uani 1 1 d U . .
H58A H 0.4918 0.8486 0.6105 0.159 Uiso 1 1 calc R . .
H58B H 0.5360 0.8298 0.6621 0.159 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
C1 C2 1.514(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C13 1.313(4) . ?
N1 C12 1.436(4) . ?
N1 Y1 2.390(2) . ?
O1 C55 1.381(5) . ?
O1 C58 1.468(6) . ?
O1 Y1 2.406(2) . ?
Si1 C51 1.849(3) . ?
Si1 C54 1.864(5) . ?
Si1 C52 1.871(4) . ?
Si1 C53 1.877(4) . ?
Y1 C51 2.376(3) . ?
Y1 N4 2.391(3) . ?
Y1 N2 2.443(2) . ?
Y1 N3 2.475(3) . ?
C2 C4 1.504(4) . ?
C2 C3 1.518(5) . ?
C2 H2 0.9800 . ?
N2 C13 1.323(4) . ?
N2 C25 1.428(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N3 C38 1.303(4) . ?
N3 C37 1.439(4) . ?
C4 C5 1.393(4) . ?
C4 C12 1.405(4) . ?
N4 C38 1.319(4) . ?
N4 C39 1.429(4) . ?
C5 C6 1.368(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(5) . ?
C7 H7 0.9300 . ?
C8 C12 1.427(4) . ?
C8 C9 1.495(5) . ?
C9 C11 1.522(5) . ?
C9 C10 1.525(5) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9300 . ?
C14 C15 1.507(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.503(5) . ?
C15 C16 1.531(4) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.402(4) . ?
C17 C25 1.410(4) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C25 1.413(4) . ?
C21 C22 1.517(5) . ?
C22 C24 1.532(5) . ?
C22 C23 1.533(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C27 1.537(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.508(5) . ?
C27 C28 1.524(5) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.387(5) . ?
C29 C37 1.410(4) . ?
C30 C31 1.366(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.401(5) . ?
C32 H32 0.9300 . ?
C33 C37 1.396(5) . ?
C33 C34 1.507(5) . ?
C34 C35 1.535(5) . ?
C34 C36 1.535(5) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38 0.9300 . ?
C39 C47 1.406(5) . ?
C39 C40 1.409(5) . ?
C40 C44 1.390(5) . ?
C40 C41 1.548(6) . ?
C41 C43 1.519(5) . ?
C41 C42 1.524(6) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.380(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.501(6) . ?
C48 C50 1.488(6) . ?
C48 C49 1.509(8) . ?
C48 H48 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.511(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.378(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.458(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 N1 C12 117.1(3) . . ?
C13 N1 Y1 92.91(18) . . ?
C12 N1 Y1 149.8(2) . . ?
C55 O1 C58 104.5(3) . . ?
C55 O1 Y1 130.2(2) . . ?
C58 O1 Y1 119.1(3) . . ?
C51 Si1 C54 112.6(2) . . ?
C51 Si1 C52 112.26(18) . . ?
C54 Si1 C52 107.3(2) . . ?
C51 Si1 C53 113.16(18) . . ?
C54 Si1 C53 104.6(2) . . ?
C52 Si1 C53 106.4(2) . . ?
C51 Y1 N1 105.84(10) . . ?
C51 Y1 N4 122.17(11) . . ?
N1 Y1 N4 120.08(9) . . ?
C51 Y1 O1 90.38(11) . . ?
N1 Y1 O1 135.67(9) . . ?
N4 Y1 O1 80.72(9) . . ?
C51 Y1 N2 100.78(10) . . ?
N1 Y1 N2 56.18(8) . . ?
N4 Y1 N2 132.91(9) . . ?
O1 Y1 N2 80.63(9) . . ?
C51 Y1 N3 98.02(10) . . ?
N1 Y1 N3 86.37(8) . . ?
N4 Y1 N3 55.51(9) . . ?
O1 Y1 N3 132.72(8) . . ?
N2 Y1 N3 141.42(8) . . ?
C4 C2 C1 110.5(3) . . ?
C4 C2 C3 114.1(3) . . ?
C1 C2 C3 110.4(3) . . ?
C4 C2 H2 107.2 . . ?
C1 C2 H2 107.2 . . ?
C3 C2 H2 107.2 . . ?
C13 N2 C25 115.9(3) . . ?
C13 N2 Y1 90.29(18) . . ?
C25 N2 Y1 150.22(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C38 N3 C37 118.4(3) . . ?
C38 N3 Y1 90.59(19) . . ?
C37 N3 Y1 150.8(2) . . ?
C5 C4 C12 118.1(3) . . ?
C5 C4 C2 120.9(3) . . ?
C12 C4 C2 120.9(3) . . ?
C38 N4 C39 119.0(3) . . ?
C38 N4 Y1 94.0(2) . . ?
C39 N4 Y1 146.3(2) . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 122.6(3) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C12 116.6(3) . . ?
C7 C8 C9 121.7(3) . . ?
C12 C8 C9 121.7(3) . . ?
C8 C9 C11 112.5(3) . . ?
C8 C9 C10 114.9(3) . . ?
C11 C9 C10 108.8(3) . . ?
C8 C9 H9 106.7 . . ?
C11 C9 H9 106.7 . . ?
C10 C9 H9 106.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C8 121.3(3) . . ?
C4 C12 N1 119.7(3) . . ?
C8 C12 N1 119.0(3) . . ?
N1 C13 N2 119.5(3) . . ?
N1 C13 H13 120.3 . . ?
N2 C13 H13 120.3 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C14 112.3(3) . . ?
C17 C15 C16 110.9(3) . . ?
C14 C15 C16 110.9(3) . . ?
C17 C15 H15 107.5 . . ?
C14 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C25 118.1(3) . . ?
C18 C17 C15 118.8(3) . . ?
C25 C17 C15 123.1(3) . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C25 118.6(3) . . ?
C20 C21 C22 120.5(3) . . ?
C25 C21 C22 120.8(3) . . ?
C21 C22 C24 109.9(3) . . ?
C21 C22 C23 112.8(3) . . ?
C24 C22 C23 110.9(3) . . ?
C21 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C21 120.2(3) . . ?
C17 C25 N2 121.0(3) . . ?
C21 C25 N2 118.8(3) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 111.1(3) . . ?
C29 C27 C26 113.5(3) . . ?
C28 C27 C26 108.4(3) . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C26 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C37 118.0(3) . . ?
C30 C29 C27 119.8(3) . . ?
C37 C29 C27 122.1(3) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 C32 119.3(4) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C37 C33 C32 118.7(3) . . ?
C37 C33 C34 122.2(3) . . ?
C32 C33 C34 118.9(3) . . ?
C33 C34 C35 112.5(3) . . ?
C33 C34 C36 110.4(3) . . ?
C35 C34 C36 110.6(3) . . ?
C33 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C29 120.4(3) . . ?
C33 C37 N3 119.8(3) . . ?
C29 C37 N3 119.8(3) . . ?
N3 C38 N4 119.7(3) . . ?
N3 C38 H38 120.1 . . ?
N4 C38 H38 120.1 . . ?
C47 C39 C40 120.0(3) . . ?
C47 C39 N4 118.7(3) . . ?
C40 C39 N4 121.2(3) . . ?
C44 C40 C39 117.9(4) . . ?
C44 C40 C41 118.1(4) . . ?
C39 C40 C41 123.9(3) . . ?
C43 C41 C42 108.3(4) . . ?
C43 C41 C40 113.5(4) . . ?
C42 C41 C40 111.1(3) . . ?
C43 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C40 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 122.1(4) . . ?
C45 C44 H44 118.9 . . ?
C40 C44 H44 118.9 . . ?
C46 C45 C44 119.0(4) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 121.8(4) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C39 119.1(4) . . ?
C46 C47 C48 119.9(4) . . ?
C39 C47 C48 121.0(3) . . ?
C50 C48 C47 114.4(4) . . ?
C50 C48 C49 108.4(5) . . ?
C47 C48 C49 109.5(4) . . ?
C50 C48 H48 108.1 . . ?
C47 C48 H48 108.1 . . ?
C49 C48 H48 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 Y1 142.1(2) . . ?
Si1 C51 H51A 101.4 . . ?
Y1 C51 H51A 101.4 . . ?
Si1 C51 H51B 101.4 . . ?
Y1 C51 H51B 101.4 . . ?
H51A C51 H51B 104.6 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si1 C54 H54A 109.5 . . ?
Si1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 C55 C56 105.6(4) . . ?
O1 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
O1 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C57 C56 C55 106.9(4) . . ?
C57 C56 H56A 110.3 . . ?
C55 C56 H56A 110.3 . . ?
C57 C56 H56B 110.3 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.6 . . ?
C56 C57 C58 107.2(5) . . ?
C56 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
C56 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.5 . . ?
C57 C58 O1 104.5(5) . . ?
C57 C58 H58A 110.8 . . ?
O1 C58 H58A 110.8 . . ?
C57 C58 H58B 110.8 . . ?
O1 C58 H58B 110.8 . . ?
H58A C58 H58B 108.9 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.682 0.750 592 123 ' '
2 0.750 0.818 0.250 592 123 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 982912'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H89 Er N4 O Si'
_chemical_formula_weight         1053.68

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'
Er Er -0.2586 4.9576 '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                   13.826(2)
_cell_length_b                   21.926(3)
_cell_length_c                   23.051(3)
_cell_angle_alpha                100.028(2)
_cell_angle_beta                 100.543(2)
_cell_angle_gamma                106.367(2)
_cell_volume                     6399.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9577
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2220
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8112
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52344
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.69
_reflns_number_total             28877
_reflns_number_gt                18495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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+0.5535P] 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         28877
_refine_ls_number_parameters     1209
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2394
_refine_ls_wR_factor_gt          0.2197
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8118(10) 1.0889(7) 0.9841(7) 0.108(5) Uani 1 1 d . . .
H1A H 0.8732 1.0774 0.9816 0.163 Uiso 1 1 calc R . .
H1B H 0.7517 1.0504 0.9689 0.163 Uiso 1 1 calc R . .
H1C H 0.8160 1.1078 1.0257 0.163 Uiso 1 1 calc R . .
Er1 Er 0.61096(2) 0.981606(15) 0.776457(13) 0.02904(10) Uani 1 1 d . . .
N1 N 0.6341(5) 1.0872(3) 0.8343(3) 0.0389(14) Uani 1 1 d . . .
O1 O 0.5045(4) 0.9494(3) 0.8444(3) 0.0554(15) Uani 1 1 d U . .
Si1 Si 0.33137(18) 0.89529(13) 0.65861(15) 0.0626(8) Uani 1 1 d . . .
C2 C 0.8029(7) 1.1386(5) 0.9459(4) 0.062(3) Uani 1 1 d . . .
H2 H 0.8061 1.1191 0.9050 0.075 Uiso 1 1 calc R . .
Er2 Er 0.90329(2) 0.533173(15) 0.721968(13) 0.03119(10) Uani 1 1 d . . .
N2 N 0.6604(5) 1.0806(3) 0.7392(3) 0.0361(13) Uani 1 1 d . . .
O2 O 0.9936(5) 0.5599(3) 0.6463(3) 0.0539(14) Uani 1 1 d U . .
Si2 Si 1.1956(2) 0.62051(13) 0.81978(15) 0.0649(8) Uani 1 1 d . . .
C3 C 0.8966(8) 1.2004(6) 0.9702(6) 0.086(4) Uani 1 1 d . . .
H3A H 0.8916 1.2307 0.9452 0.130 Uiso 1 1 calc R . .
H3B H 0.9590 1.1895 0.9696 0.130 Uiso 1 1 calc R . .
H3C H 0.8984 1.2201 1.0112 0.130 Uiso 1 1 calc R . .
N3 N 0.6678(4) 0.8932(3) 0.8038(3) 0.0330(13) Uani 1 1 d . . .
C4 C 0.7000(7) 1.1508(4) 0.9394(4) 0.050(2) Uani 1 1 d . . .
N4 N 0.7600(4) 0.9600(3) 0.7538(3) 0.0312(12) Uani 1 1 d . . .
C5 C 0.6822(8) 1.1873(5) 0.9914(4) 0.061(2) Uani 1 1 d . . .
H5 H 0.7337 1.2027 1.0276 0.073 Uiso 1 1 calc R . .
N5 N 0.8806(5) 0.4254(3) 0.6679(3) 0.0395(14) Uani 1 1 d . . .
C6 C 0.5895(9) 1.2005(5) 0.9890(5) 0.068(3) Uani 1 1 d . . .
H6 H 0.5790 1.2245 1.0233 0.082 Uiso 1 1 calc R . .
N6 N 0.8646(5) 0.4386(3) 0.7656(3) 0.0371(14) Uani 1 1 d . . .
C7 C 0.5143(8) 1.1781(5) 0.9364(5) 0.063(3) Uani 1 1 d . . .
H7 H 0.4525 1.1876 0.9350 0.076 Uiso 1 1 calc R . .
N7 N 0.7529(4) 0.5539(3) 0.7455(3) 0.0324(13) Uani 1 1 d . . .
C8 C 0.5270(6) 1.1412(4) 0.8839(4) 0.0460(19) Uani 1 1 d . . .
N8 N 0.8416(4) 0.6195(3) 0.6931(3) 0.0357(13) Uani 1 1 d . . .
C9 C 0.4384(6) 1.1168(5) 0.8277(4) 0.054(2) Uani 1 1 d . . .
H9 H 0.4565 1.0865 0.7983 0.065 Uiso 1 1 calc R . .
C10 C 0.3363(8) 1.0792(7) 0.8381(6) 0.094(4) Uani 1 1 d . . .
H10A H 0.3456 1.0452 0.8576 0.141 Uiso 1 1 calc R . .
H10B H 0.2860 1.0599 0.7998 0.141 Uiso 1 1 calc R . .
H10C H 0.3123 1.1083 0.8635 0.141 Uiso 1 1 calc R . .
C11 C 0.4265(12) 1.1719(8) 0.7986(7) 0.123(6) Uani 1 1 d . . .
H11A H 0.3572 1.1594 0.7735 0.184 Uiso 1 1 calc R . .
H11B H 0.4756 1.1807 0.7741 0.184 Uiso 1 1 calc R . .
H11C H 0.4391 1.2105 0.8297 0.184 Uiso 1 1 calc R . .
C12 C 0.6208(6) 1.1286(3) 0.8870(3) 0.0395(17) Uani 1 1 d . . .
C13 C 0.6554(5) 1.1168(4) 0.7906(3) 0.0358(15) Uani 1 1 d . . .
H13 H 0.6665 1.1615 0.7956 0.043 Uiso 1 1 calc R . .
C14 C 0.6911(6) 1.1154(4) 0.6940(4) 0.0423(18) Uani 1 1 d . . .
C15 C 0.7973(6) 1.1525(4) 0.7031(4) 0.048(2) Uani 1 1 d . . .
C16 C 0.8796(7) 1.1582(5) 0.7590(4) 0.055(2) Uani 1 1 d . . .
H16 H 0.8528 1.1215 0.7770 0.066 Uiso 1 1 calc R . .
C17 C 0.9011(8) 1.2210(5) 0.8057(5) 0.075(3) Uani 1 1 d . . .
H17A H 0.9266 1.2577 0.7888 0.113 Uiso 1 1 calc R . .
H17B H 0.9522 1.2231 0.8410 0.113 Uiso 1 1 calc R . .
H17C H 0.8380 1.2221 0.8170 0.113 Uiso 1 1 calc R . .
C18 C 0.9842(7) 1.1554(5) 0.7453(5) 0.072(3) Uani 1 1 d . . .
H18A H 1.0199 1.1958 0.7367 0.108 Uiso 1 1 calc R . .
H18B H 0.9711 1.1199 0.7109 0.108 Uiso 1 1 calc R . .
H18C H 1.0265 1.1486 0.7800 0.108 Uiso 1 1 calc R . .
C19 C 0.8247(8) 1.1844(4) 0.6589(4) 0.059(2) Uani 1 1 d . . .
H19 H 0.8941 1.2081 0.6637 0.071 Uiso 1 1 calc R . .
C20 C 0.7532(9) 1.1824(5) 0.6084(5) 0.069(3) Uani 1 1 d . . .
H20 H 0.7743 1.2045 0.5796 0.083 Uiso 1 1 calc R . .
C21 C 0.6508(9) 1.1477(5) 0.6002(4) 0.064(3) Uani 1 1 d . . .
H21 H 0.6024 1.1467 0.5660 0.076 Uiso 1 1 calc R . .
C22 C 0.6177(7) 1.1134(4) 0.6431(4) 0.050(2) Uani 1 1 d . . .
C23 C 0.5018(7) 1.0756(5) 0.6323(4) 0.055(2) Uani 1 1 d . . .
H23 H 0.4927 1.0519 0.6643 0.066 Uiso 1 1 calc R . .
C24 C 0.4424(9) 1.1248(7) 0.6366(9) 0.137(7) Uani 1 1 d . . .
H24A H 0.4451 1.1453 0.6031 0.206 Uiso 1 1 calc R . .
H24B H 0.4735 1.1575 0.6741 0.206 Uiso 1 1 calc R . .
H24C H 0.3713 1.1024 0.6354 0.206 Uiso 1 1 calc R . .
C25 C 0.4612(11) 1.0280(8) 0.5728(5) 0.136(7) Uani 1 1 d . . .
H25A H 0.4657 1.0508 0.5409 0.204 Uiso 1 1 calc R . .
H25B H 0.3900 1.0031 0.5686 0.204 Uiso 1 1 calc R . .
H25C H 0.5017 0.9989 0.5701 0.204 Uiso 1 1 calc R . .
C26 C 0.6926(8) 0.9007(6) 0.9891(4) 0.066(3) Uani 1 1 d . . .
H26A H 0.6193 0.8942 0.9784 0.099 Uiso 1 1 calc R . .
H26B H 0.7283 0.9433 1.0157 0.099 Uiso 1 1 calc R . .
H26C H 0.7048 0.8679 1.0093 0.099 Uiso 1 1 calc R . .
C27 C 0.7328(7) 0.8955(4) 0.9316(4) 0.048(2) Uani 1 1 d . . .
H27 H 0.7249 0.9321 0.9142 0.058 Uiso 1 1 calc R . .
C28 C 0.8468(7) 0.9033(5) 0.9462(4) 0.063(3) Uani 1 1 d . . .
H28A H 0.8846 0.9439 0.9755 0.095 Uiso 1 1 calc R . .
H28B H 0.8713 0.9032 0.9099 0.095 Uiso 1 1 calc R . .
H28C H 0.8574 0.8677 0.9627 0.095 Uiso 1 1 calc R . .
C29 C 0.6713(6) 0.8330(4) 0.8835(4) 0.0476(19) Uani 1 1 d . . .
C30 C 0.6458(8) 0.7736(5) 0.8998(5) 0.065(3) Uani 1 1 d . . .
H30 H 0.6621 0.7738 0.9408 0.078 Uiso 1 1 calc R . .
C31 C 0.5976(8) 0.7144(5) 0.8583(5) 0.070(3) Uani 1 1 d . . .
H31 H 0.5829 0.6754 0.8708 0.084 Uiso 1 1 calc R . .
C32 C 0.5714(7) 0.7145(4) 0.7972(5) 0.062(3) Uani 1 1 d . . .
H32 H 0.5386 0.6747 0.7688 0.074 Uiso 1 1 calc R . .
C33 C 0.5924(6) 0.7722(4) 0.7766(4) 0.0461(19) Uani 1 1 d . . .
C34 C 0.5624(6) 0.7690(4) 0.7094(4) 0.0441(18) Uani 1 1 d . . .
H34 H 0.5768 0.8140 0.7048 0.053 Uiso 1 1 calc R . .
C35 C 0.6263(7) 0.7377(5) 0.6746(4) 0.058(2) Uani 1 1 d . . .
H35A H 0.6989 0.7611 0.6918 0.087 Uiso 1 1 calc R . .
H35B H 0.6084 0.7393 0.6327 0.087 Uiso 1 1 calc R . .
H35C H 0.6118 0.6929 0.6771 0.087 Uiso 1 1 calc R . .
C36 C 0.4454(7) 0.7329(5) 0.6820(5) 0.067(3) Uani 1 1 d . . .
H36A H 0.4294 0.6880 0.6845 0.100 Uiso 1 1 calc R . .
H36B H 0.4279 0.7346 0.6402 0.100 Uiso 1 1 calc R . .
H36C H 0.4060 0.7534 0.7041 0.100 Uiso 1 1 calc R . .
C37 C 0.6437(6) 0.8322(4) 0.8215(4) 0.0391(17) Uani 1 1 d . . .
C38 C 0.7415(5) 0.9054(3) 0.7740(3) 0.0328(15) Uani 1 1 d . . .
H38 H 0.7792 0.8769 0.7674 0.039 Uiso 1 1 calc R . .
C39 C 0.8492(5) 0.9750(4) 0.7279(4) 0.0382(16) Uani 1 1 d . . .
C40 C 0.9494(6) 0.9871(4) 0.7645(4) 0.0413(17) Uani 1 1 d . . .
C41 C 0.9688(6) 0.9926(5) 0.8333(4) 0.055(2) Uani 1 1 d . . .
H41 H 0.9084 0.9615 0.8406 0.066 Uiso 1 1 calc R . .
C42 C 0.9775(16) 1.0607(8) 0.8667(5) 0.151(9) Uani 1 1 d . . .
H42A H 1.0361 1.0923 0.8602 0.226 Uiso 1 1 calc R . .
H42B H 0.9868 1.0628 0.9094 0.226 Uiso 1 1 calc R . .
H42C H 0.9152 1.0702 0.8517 0.226 Uiso 1 1 calc R . .
C43 C 1.0631(7) 0.9769(5) 0.8597(5) 0.065(3) Uani 1 1 d . . .
H43A H 1.0655 0.9383 0.8338 0.097 Uiso 1 1 calc R . .
H43B H 1.0603 0.9693 0.8993 0.097 Uiso 1 1 calc R . .
H43C H 1.1243 1.0129 0.8632 0.097 Uiso 1 1 calc R . .
C44 C 1.0328(6) 0.9967(4) 0.7358(4) 0.053(2) Uani 1 1 d . . .
H44 H 1.0995 1.0041 0.7589 0.064 Uiso 1 1 calc R . .
C45 C 1.0187(7) 0.9955(5) 0.6761(4) 0.059(3) Uani 1 1 d . . .
H45 H 1.0753 1.0026 0.6587 0.071 Uiso 1 1 calc R . .
C46 C 0.9204(7) 0.9837(5) 0.6407(4) 0.055(2) Uani 1 1 d . . .
H46 H 0.9114 0.9825 0.5995 0.066 Uiso 1 1 calc R . .
C47 C 0.8339(6) 0.9736(4) 0.6658(4) 0.0425(18) Uani 1 1 d . . .
C48 C 0.7258(7) 0.9588(5) 0.6261(4) 0.053(2) Uani 1 1 d . . .
H48 H 0.6841 0.9743 0.6516 0.064 Uiso 1 1 calc R . .
C49 C 0.7258(9) 0.9933(6) 0.5740(4) 0.077(3) Uani 1 1 d . . .
H49A H 0.7656 1.0388 0.5896 0.115 Uiso 1 1 calc R . .
H49B H 0.6557 0.9890 0.5549 0.115 Uiso 1 1 calc R . .
H49C H 0.7562 0.9737 0.5447 0.115 Uiso 1 1 calc R . .
C50 C 0.6747(8) 0.8845(5) 0.6014(5) 0.070(3) Uani 1 1 d . . .
H50A H 0.7162 0.8677 0.5779 0.105 Uiso 1 1 calc R . .
H50B H 0.6065 0.8754 0.5761 0.105 Uiso 1 1 calc R . .
H50C H 0.6695 0.8639 0.6347 0.105 Uiso 1 1 calc R . .
C51 C 0.4705(6) 0.9193(4) 0.6925(4) 0.0441(18) Uani 1 1 d . . .
H51A H 0.4977 0.9344 0.6598 0.053 Uiso 1 1 calc R . .
H51B H 0.4788 0.8765 0.6897 0.053 Uiso 1 1 calc R . .
C52 C 0.2490(8) 0.8275(8) 0.6870(8) 0.124(6) Uani 1 1 d . . .
H52A H 0.2817 0.7945 0.6893 0.186 Uiso 1 1 calc R . .
H52B H 0.1814 0.8085 0.6594 0.186 Uiso 1 1 calc R . .
H52C H 0.2420 0.8452 0.7265 0.186 Uiso 1 1 calc R . .
C53 C 0.3006(10) 0.8630(6) 0.5754(6) 0.122(6) Uani 1 1 d . . .
H53A H 0.3450 0.8930 0.5581 0.183 Uiso 1 1 calc R . .
H53B H 0.2293 0.8579 0.5581 0.183 Uiso 1 1 calc R . .
H53C H 0.3114 0.8213 0.5668 0.183 Uiso 1 1 calc R . .
C54 C 0.2789(8) 0.9652(6) 0.6742(6) 0.093(4) Uani 1 1 d . . .
H54A H 0.3084 0.9893 0.7157 0.140 Uiso 1 1 calc R . .
H54B H 0.2046 0.9484 0.6670 0.140 Uiso 1 1 calc R . .
H54C H 0.2970 0.9936 0.6477 0.140 Uiso 1 1 calc R . .
C55 C 0.5145(8) 0.9816(5) 0.9071(4) 0.065(2) Uani 1 1 d U . .
H55A H 0.5153 1.0264 0.9105 0.078 Uiso 1 1 calc R . .
H55B H 0.5777 0.9815 0.9336 0.078 Uiso 1 1 calc R . .
C56 C 0.4178(8) 0.9404(5) 0.9231(5) 0.076(3) Uani 1 1 d U . .
H56A H 0.4378 0.9233 0.9579 0.091 Uiso 1 1 calc R . .
H56B H 0.3745 0.9667 0.9329 0.091 Uiso 1 1 calc R . .
C57 C 0.3631(9) 0.8881(6) 0.8707(5) 0.095(3) Uani 1 1 d U . .
H57A H 0.3031 0.8964 0.8487 0.114 Uiso 1 1 calc R . .
H57B H 0.3396 0.8470 0.8823 0.114 Uiso 1 1 calc R . .
C58 C 0.4355(8) 0.8857(5) 0.8336(5) 0.084(3) Uani 1 1 d U . .
H58A H 0.4731 0.8563 0.8442 0.100 Uiso 1 1 calc R . .
H58B H 0.3989 0.8699 0.7910 0.100 Uiso 1 1 calc R . .
C59 C 0.6923(11) 0.4215(7) 0.5288(7) 0.112(5) Uani 1 1 d . . .
H59A H 0.7530 0.4595 0.5447 0.167 Uiso 1 1 calc R . .
H59B H 0.6316 0.4334 0.5327 0.167 Uiso 1 1 calc R . .
H59C H 0.6869 0.4041 0.4867 0.167 Uiso 1 1 calc R . .
C60 C 0.7005(7) 0.3701(5) 0.5642(4) 0.056(2) Uani 1 1 d . . .
H60 H 0.7011 0.3885 0.6062 0.067 Uiso 1 1 calc R . .
C61 C 0.6036(8) 0.3088(6) 0.5396(6) 0.086(4) Uani 1 1 d . . .
H61A H 0.6012 0.2886 0.4987 0.129 Uiso 1 1 calc R . .
H61B H 0.5423 0.3210 0.5401 0.129 Uiso 1 1 calc R . .
H61C H 0.6067 0.2783 0.5647 0.129 Uiso 1 1 calc R . .
C62 C 0.8001(6) 0.3548(4) 0.5659(3) 0.0409(17) Uani 1 1 d . . .
C63 C 0.8107(7) 0.3150(4) 0.5156(4) 0.050(2) Uani 1 1 d . . .
H63 H 0.7559 0.2989 0.4809 0.060 Uiso 1 1 calc R . .
C64 C 0.8992(7) 0.2984(4) 0.5148(4) 0.049(2) Uani 1 1 d . . .
H64 H 0.9030 0.2705 0.4806 0.059 Uiso 1 1 calc R . .
C65 C 0.9827(6) 0.3233(4) 0.5653(4) 0.0461(19) Uani 1 1 d . . .
H65 H 1.0424 0.3118 0.5648 0.055 Uiso 1 1 calc R . .
C66 C 0.9787(6) 0.3653(4) 0.6167(3) 0.0397(17) Uani 1 1 d . . .
C67 C 1.0734(6) 0.3925(4) 0.6706(4) 0.053(2) Uani 1 1 d . . .
H67 H 1.0636 0.4291 0.6972 0.063 Uiso 1 1 calc R . .
C68 C 1.0807(8) 0.3422(6) 0.7073(5) 0.076(3) Uani 1 1 d . . .
H68A H 1.0143 0.3232 0.7152 0.115 Uiso 1 1 calc R . .
H68B H 1.1317 0.3631 0.7451 0.115 Uiso 1 1 calc R . .
H68C H 1.1005 0.3086 0.6848 0.115 Uiso 1 1 calc R . .
C69 C 1.1746(8) 0.4202(6) 0.6513(5) 0.083(4) Uani 1 1 d . . .
H69A H 1.2324 0.4353 0.6864 0.125 Uiso 1 1 calc R . .
H69B H 1.1707 0.4561 0.6334 0.125 Uiso 1 1 calc R . .
H69C H 1.1838 0.3866 0.6222 0.125 Uiso 1 1 calc R . .
C70 C 0.8870(6) 0.3818(4) 0.6175(3) 0.0373(16) Uani 1 1 d . . .
C71 C 0.8665(5) 0.4006(4) 0.7162(3) 0.0365(16) Uani 1 1 d . . .
H71 H 0.8583 0.3566 0.7143 0.044 Uiso 1 1 calc R . .
C72 C 0.8371(7) 0.4060(4) 0.8132(4) 0.0443(19) Uani 1 1 d . . .
C73 C 0.9185(8) 0.4120(5) 0.8644(4) 0.054(2) Uani 1 1 d . . .
C74 C 1.0304(8) 0.4505(6) 0.8724(5) 0.069(3) Uani 1 1 d . . .
H74 H 1.0355 0.4690 0.8369 0.083 Uiso 1 1 calc R . .
C75 C 1.0713(10) 0.5084(6) 0.9297(5) 0.086(4) Uani 1 1 d . . .
H75A H 1.0264 0.5348 0.9282 0.129 Uiso 1 1 calc R . .
H75B H 1.1404 0.5347 0.9307 0.129 Uiso 1 1 calc R . .
H75C H 1.0723 0.4916 0.9655 0.129 Uiso 1 1 calc R . .
C76 C 1.1003(10) 0.4081(7) 0.8752(6) 0.095(4) Uani 1 1 d . . .
H76A H 1.0823 0.3796 0.9016 0.143 Uiso 1 1 calc R . .
H76B H 1.1716 0.4355 0.8907 0.143 Uiso 1 1 calc R . .
H76C H 1.0913 0.3823 0.8352 0.143 Uiso 1 1 calc R . .
C77 C 0.8931(9) 0.3800(5) 0.9096(4) 0.067(3) Uani 1 1 d . . .
H77 H 0.9446 0.3842 0.9436 0.080 Uiso 1 1 calc R . .
C78 C 0.7905(10) 0.3419(5) 0.9039(5) 0.073(3) Uani 1 1 d . . .
H78 H 0.7738 0.3197 0.9335 0.088 Uiso 1 1 calc R . .
C79 C 0.7147(9) 0.3373(5) 0.8541(4) 0.060(2) Uani 1 1 d . . .
H79 H 0.6465 0.3123 0.8511 0.071 Uiso 1 1 calc R . .
C80 C 0.7356(7) 0.3687(4) 0.8081(4) 0.049(2) Uani 1 1 d . . .
C81 C 0.6483(7) 0.3599(4) 0.7543(4) 0.054(2) Uani 1 1 d . . .
H81 H 0.6701 0.3959 0.7347 0.065 Uiso 1 1 calc R . .
C82 C 0.5479(8) 0.3620(5) 0.7728(5) 0.073(3) Uani 1 1 d . . .
H82A H 0.5176 0.3225 0.7848 0.110 Uiso 1 1 calc R . .
H82B H 0.4997 0.3657 0.7389 0.110 Uiso 1 1 calc R . .
H82C H 0.5636 0.3991 0.8062 0.110 Uiso 1 1 calc R . .
C83 C 0.6259(8) 0.2965(5) 0.7082(5) 0.071(3) Uani 1 1 d . . .
H83A H 0.6887 0.2947 0.6968 0.106 Uiso 1 1 calc R . .
H83B H 0.5747 0.2943 0.6728 0.106 Uiso 1 1 calc R . .
H83C H 0.6000 0.2603 0.7255 0.106 Uiso 1 1 calc R . .
C84 C 0.8445(8) 0.6396(5) 0.8944(5) 0.075(3) Uani 1 1 d . . .
H84A H 0.8430 0.6573 0.8591 0.112 Uiso 1 1 calc R . .
H84B H 0.9151 0.6514 0.9174 0.112 Uiso 1 1 calc R . .
H84C H 0.8050 0.6570 0.9191 0.112 Uiso 1 1 calc R . .
C85 C 0.7974(7) 0.5655(5) 0.8749(4) 0.054(2) Uani 1 1 d . . .
H85 H 0.8387 0.5492 0.8496 0.065 Uiso 1 1 calc R . .
C86 C 0.8076(9) 0.5383(6) 0.9313(4) 0.073(3) Uani 1 1 d . . .
H86A H 0.7806 0.5606 0.9608 0.110 Uiso 1 1 calc R . .
H86B H 0.8796 0.5448 0.9482 0.110 Uiso 1 1 calc R . .
H86C H 0.7692 0.4924 0.9204 0.110 Uiso 1 1 calc R . .
C87 C 0.6876(6) 0.5459(4) 0.8367(4) 0.0417(18) Uani 1 1 d . . .
C88 C 0.6032(7) 0.5353(5) 0.8637(4) 0.051(2) Uani 1 1 d . . .
H88 H 0.6153 0.5393 0.9054 0.061 Uiso 1 1 calc R . .
C89 C 0.5037(7) 0.5193(5) 0.8300(4) 0.056(2) Uani 1 1 d . . .
H89 H 0.4487 0.5127 0.8487 0.068 Uiso 1 1 calc R . .
C90 C 0.4851(6) 0.5128(5) 0.7684(4) 0.052(2) Uani 1 1 d . . .
H90 H 0.4169 0.5017 0.7459 0.063 Uiso 1 1 calc R . .
C91 C 0.5647(6) 0.5224(5) 0.7383(4) 0.046(2) Uani 1 1 d . . .
C92 C 0.5383(6) 0.5095(5) 0.6687(4) 0.052(2) Uani 1 1 d . . .
H92 H 0.6018 0.5297 0.6565 0.062 Uiso 1 1 calc R . .
C93 C 0.4555(8) 0.5373(5) 0.6430(5) 0.070(3) Uani 1 1 d . . .
H93A H 0.4537 0.5365 0.6011 0.105 Uiso 1 1 calc R . .
H93B H 0.4715 0.5816 0.6654 0.105 Uiso 1 1 calc R . .
H93C H 0.3890 0.5113 0.6463 0.105 Uiso 1 1 calc R . .
C94 C 0.5021(13) 0.4379(7) 0.6411(5) 0.112(6) Uani 1 1 d . . .
H94A H 0.5522 0.4192 0.6581 0.168 Uiso 1 1 calc R . .
H94B H 0.4944 0.4306 0.5979 0.168 Uiso 1 1 calc R . .
H94C H 0.4364 0.4178 0.6493 0.168 Uiso 1 1 calc R . .
C95 C 0.6666(5) 0.5394(4) 0.7735(3) 0.0331(15) Uani 1 1 d . . .
C96 C 0.7689(5) 0.6064(4) 0.7239(3) 0.0338(15) Uani 1 1 d . . .
H96 H 0.7297 0.6341 0.7300 0.041 Uiso 1 1 calc R . .
C97 C 0.8607(5) 0.6795(4) 0.6740(4) 0.0398(17) Uani 1 1 d . . .
C98 C 0.9142(6) 0.7403(4) 0.7157(4) 0.049(2) Uani 1 1 d . . .
C99 C 0.9514(6) 0.7474(4) 0.7826(4) 0.0461(19) Uani 1 1 d . . .
H99 H 0.9391 0.7032 0.7891 0.055 Uiso 1 1 calc R . .
C100 C 1.0668(7) 0.7835(5) 0.8065(5) 0.070(3) Uani 1 1 d . . .
H10D H 1.1039 0.7666 0.7798 0.105 Uiso 1 1 calc R . .
H10E H 1.0898 0.7775 0.8464 0.105 Uiso 1 1 calc R . .
H10F H 1.0800 0.8293 0.8086 0.105 Uiso 1 1 calc R . .
C101 C 0.8904(8) 0.7801(5) 0.8199(5) 0.067(3) Uani 1 1 d . . .
H10G H 0.8983 0.8230 0.8132 0.100 Uiso 1 1 calc R . .
H10H H 0.9167 0.7834 0.8622 0.100 Uiso 1 1 calc R . .
H10I H 0.8181 0.7542 0.8075 0.100 Uiso 1 1 calc R . .
C102 C 0.9328(7) 0.7970(5) 0.6926(5) 0.068(3) Uani 1 1 d . . .
H102 H 0.9674 0.8378 0.7193 0.081 Uiso 1 1 calc R . .
C103 C 0.9009(8) 0.7933(5) 0.6319(5) 0.064(3) Uani 1 1 d . . .
H103 H 0.9139 0.8313 0.6177 0.077 Uiso 1 1 calc R . .
C104 C 0.8506(8) 0.7346(5) 0.5927(5) 0.063(3) Uani 1 1 d . . .
H104 H 0.8302 0.7329 0.5516 0.076 Uiso 1 1 calc R . .
C105 C 0.8280(6) 0.6759(4) 0.6120(4) 0.047(2) Uani 1 1 d . . .
C106 C 0.7669(7) 0.6114(5) 0.5665(4) 0.051(2) Uani 1 1 d . . .
H106 H 0.7777 0.5763 0.5853 0.061 Uiso 1 1 calc R . .
C107 C 0.6511(8) 0.6021(6) 0.5530(5) 0.069(3) Uani 1 1 d . . .
H10J H 0.6315 0.6127 0.5904 0.104 Uiso 1 1 calc R . .
H10K H 0.6126 0.5574 0.5324 0.104 Uiso 1 1 calc R . .
H10L H 0.6360 0.6304 0.5276 0.104 Uiso 1 1 calc R . .
C108 C 0.8024(9) 0.6038(6) 0.5071(4) 0.076(3) Uani 1 1 d . . .
H10M H 0.7794 0.6313 0.4833 0.114 Uiso 1 1 calc R . .
H10N H 0.7731 0.5590 0.4844 0.114 Uiso 1 1 calc R . .
H10O H 0.8769 0.6164 0.5162 0.114 Uiso 1 1 calc R . .
C109 C 1.0500(6) 0.5983(4) 0.8003(4) 0.051(2) Uani 1 1 d . . .
H10P H 1.0408 0.6410 0.8051 0.061 Uiso 1 1 calc R . .
H10Q H 1.0328 0.5832 0.8354 0.061 Uiso 1 1 calc R . .
C110 C 1.2653(9) 0.6930(8) 0.7957(7) 0.119(5) Uani 1 1 d . . .
H11D H 1.3371 0.7087 0.8176 0.179 Uiso 1 1 calc R . .
H11E H 1.2346 0.7268 0.8041 0.179 Uiso 1 1 calc R . .
H11F H 1.2605 0.6813 0.7529 0.179 Uiso 1 1 calc R . .
C111 C 1.2577(15) 0.6447(10) 0.9028(7) 0.226(14) Uani 1 1 d . . .
H11G H 1.2716 0.6080 0.9156 0.339 Uiso 1 1 calc R . .
H11H H 1.2117 0.6585 0.9246 0.339 Uiso 1 1 calc R . .
H11I H 1.3217 0.6801 0.9110 0.339 Uiso 1 1 calc R . .
C112 C 1.2366(10) 0.5540(7) 0.7878(10) 0.217(12) Uani 1 1 d U . .
H11J H 1.2395 0.5262 0.8156 0.325 Uiso 1 1 calc R . .
H11K H 1.3043 0.5712 0.7808 0.325 Uiso 1 1 calc R . .
H11L H 1.1880 0.5291 0.7500 0.325 Uiso 1 1 calc R . .
C113 C 1.0600(7) 0.6294(4) 0.6542(5) 0.059(2) Uani 1 1 d U . .
H11M H 1.0202 0.6540 0.6355 0.071 Uiso 1 1 calc R . .
H11N H 1.0896 0.6510 0.6969 0.071 Uiso 1 1 calc R . .
C114 C 1.1429(8) 0.6223(5) 0.6225(5) 0.072(2) Uani 1 1 d U . .
H11O H 1.1988 0.6146 0.6491 0.086 Uiso 1 1 calc R . .
H11P H 1.1714 0.6612 0.6083 0.086 Uiso 1 1 calc R . .
C115 C 1.0870(9) 0.5639(5) 0.5698(5) 0.077(3) Uani 1 1 d U . .
H11Q H 1.0606 0.5773 0.5338 0.092 Uiso 1 1 calc R . .
H11R H 1.1329 0.5393 0.5604 0.092 Uiso 1 1 calc R . .
C116 C 0.9997(9) 0.5241(5) 0.5915(5) 0.076(3) Uani 1 1 d U . .
H11S H 0.9346 0.5128 0.5613 0.092 Uiso 1 1 calc R . .
H11T H 1.0115 0.4837 0.5973 0.092 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
C1 C2 1.532(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Er1 C51 2.365(8) . ?
Er1 N1 2.365(6) . ?
Er1 N4 2.367(5) . ?
Er1 O1 2.402(5) . ?
Er1 N3 2.423(6) . ?
Er1 N2 2.439(6) . ?
N1 C13 1.323(9) . ?
N1 C12 1.458(9) . ?
O1 C58 1.401(11) . ?
O1 C55 1.457(11) . ?
Si1 C51 1.823(8) . ?
Si1 C53 1.850(14) . ?
Si1 C54 1.880(11) . ?
Si1 C52 1.895(13) . ?
C2 C4 1.506(12) . ?
C2 C3 1.520(14) . ?
C2 H2 0.9800 . ?
Er2 C109 2.354(9) . ?
Er2 N5 2.377(6) . ?
Er2 N7 2.384(5) . ?
Er2 O2 2.385(5) . ?
Er2 N6 2.428(6) . ?
Er2 N8 2.428(6) . ?
N2 C13 1.332(9) . ?
N2 C14 1.450(9) . ?
O2 C116 1.395(11) . ?
O2 C113 1.501(10) . ?
Si2 C112 1.799(13) . ?
Si2 C110 1.845(14) . ?
Si2 C111 1.863(14) . ?
Si2 C109 1.879(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N3 C38 1.322(8) . ?
N3 C37 1.434(9) . ?
C4 C12 1.380(11) . ?
C4 C5 1.422(12) . ?
N4 C38 1.335(9) . ?
N4 C39 1.449(8) . ?
C5 C6 1.385(14) . ?
C5 H5 0.9300 . ?
N5 C71 1.343(9) . ?
N5 C70 1.403(9) . ?
C6 C7 1.357(14) . ?
C6 H6 0.9300 . ?
N6 C71 1.298(9) . ?
N6 C72 1.461(9) . ?
C7 C8 1.402(12) . ?
C7 H7 0.9300 . ?
N7 C96 1.311(9) . ?
N7 C95 1.443(8) . ?
C8 C12 1.393(11) . ?
C8 C9 1.509(12) . ?
N8 C96 1.329(8) . ?
N8 C97 1.429(9) . ?
C9 C10 1.506(12) . ?
C9 C11 1.512(16) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9300 . ?
C14 C22 1.390(11) . ?
C14 C15 1.420(11) . ?
C15 C19 1.383(11) . ?
C15 C16 1.516(12) . ?
C16 C17 1.511(13) . ?
C16 C18 1.550(12) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.367(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.406(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.533(13) . ?
C23 C25 1.475(15) . ?
C23 C24 1.529(14) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.526(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.505(12) . ?
C27 C29 1.516(12) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.386(12) . ?
C29 C37 1.406(11) . ?
C30 C31 1.375(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(12) . ?
C32 H32 0.9300 . ?
C33 C37 1.428(11) . ?
C33 C34 1.512(12) . ?
C34 C35 1.518(11) . ?
C34 C36 1.540(11) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38 0.9300 . ?
C39 C47 1.400(11) . ?
C39 C40 1.410(10) . ?
C40 C44 1.415(10) . ?
C40 C41 1.537(11) . ?
C41 C43 1.493(11) . ?
C41 C42 1.517(16) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.350(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.379(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.402(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.516(11) . ?
C48 C49 1.526(13) . ?
C48 C50 1.536(14) . ?
C48 H48 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.534(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.430(14) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.434(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.518(15) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C62 1.501(12) . ?
C60 C61 1.538(14) . ?
C60 H60 0.9800 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.382(11) . ?
C62 C70 1.429(11) . ?
C63 C64 1.373(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.389(10) . ?
C65 H65 0.9300 . ?
C66 C70 1.415(11) . ?
C66 C67 1.522(11) . ?
C67 C68 1.515(14) . ?
C67 C69 1.537(11) . ?
C67 H67 0.9800 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C71 H71 0.9300 . ?
C72 C80 1.381(12) . ?
C72 C73 1.432(12) . ?
C73 C77 1.397(12) . ?
C73 C74 1.499(14) . ?
C74 C76 1.519(14) . ?
C74 C75 1.554(16) . ?
C74 H74 0.9800 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.397(15) . ?
C77 H77 0.9300 . ?
C78 C79 1.373(14) . ?
C78 H78 0.9300 . ?
C79 C80 1.393(11) . ?
C79 H79 0.9300 . ?
C80 C81 1.506(12) . ?
C81 C83 1.510(13) . ?
C81 C82 1.535(13) . ?
C81 H81 0.9800 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 C85 1.519(14) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C87 1.508(12) . ?
C85 C86 1.521(12) . ?
C85 H85 0.9800 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.402(10) . ?
C87 C95 1.405(10) . ?
C88 C89 1.364(12) . ?
C88 H88 0.9300 . ?
C89 C90 1.372(12) . ?
C89 H89 0.9300 . ?
C90 C91 1.390(10) . ?
C90 H90 0.9300 . ?
C91 C95 1.402(10) . ?
C91 C92 1.535(11) . ?
C92 C94 1.487(16) . ?
C92 C93 1.516(12) . ?
C92 H92 0.9800 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C96 H96 0.9300 . ?
C97 C105 1.398(11) . ?
C97 C98 1.408(12) . ?
C98 C102 1.413(12) . ?
C98 C99 1.499(12) . ?
C99 C100 1.514(11) . ?
C99 C101 1.534(12) . ?
C99 H99 0.9800 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C102 C103 1.370(14) . ?
C102 H102 0.9300 . ?
C103 C104 1.348(14) . ?
C103 H103 0.9300 . ?
C104 C105 1.405(12) . ?
C104 H104 0.9300 . ?
C105 C106 1.518(13) . ?
C106 C107 1.521(13) . ?
C106 C108 1.535(11) . ?
C106 H106 0.9800 . ?
C107 H10J 0.9600 . ?
C107 H10K 0.9600 . ?
C107 H10L 0.9600 . ?
C108 H10M 0.9600 . ?
C108 H10N 0.9600 . ?
C108 H10O 0.9600 . ?
C109 H10P 0.9700 . ?
C109 H10Q 0.9700 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C110 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C111 H11I 0.9600 . ?
C112 H11J 0.9600 . ?
C112 H11K 0.9600 . ?
C112 H11L 0.9600 . ?
C113 C114 1.497(12) . ?
C113 H11M 0.9700 . ?
C113 H11N 0.9700 . ?
C114 C115 1.507(15) . ?
C114 H11O 0.9700 . ?
C114 H11P 0.9700 . ?
C115 C116 1.501(12) . ?
C115 H11Q 0.9700 . ?
C115 H11R 0.9700 . ?
C116 H11S 0.9700 . ?
C116 H11T 0.9700 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C51 Er1 N1 126.0(2) . . ?
C51 Er1 N4 106.1(2) . . ?
N1 Er1 N4 117.5(2) . . ?
C51 Er1 O1 89.9(2) . . ?
N1 Er1 O1 81.9(2) . . ?
N4 Er1 O1 134.3(2) . . ?
C51 Er1 N3 98.6(2) . . ?
N1 Er1 N3 131.1(2) . . ?
N4 Er1 N3 56.65(19) . . ?
O1 Er1 N3 79.1(2) . . ?
C51 Er1 N2 97.1(2) . . ?
N1 Er1 N2 56.5(2) . . ?
N4 Er1 N2 88.3(2) . . ?
O1 Er1 N2 132.8(2) . . ?
N3 Er1 N2 144.4(2) . . ?
C13 N1 C12 114.8(6) . . ?
C13 N1 Er1 94.5(4) . . ?
C12 N1 Er1 149.5(5) . . ?
C58 O1 C55 106.9(7) . . ?
C58 O1 Er1 122.1(5) . . ?
C55 O1 Er1 129.3(5) . . ?
C51 Si1 C53 111.5(5) . . ?
C51 Si1 C54 112.2(4) . . ?
C53 Si1 C54 108.4(6) . . ?
C51 Si1 C52 114.1(5) . . ?
C53 Si1 C52 104.6(7) . . ?
C54 Si1 C52 105.5(7) . . ?
C4 C2 C3 113.9(9) . . ?
C4 C2 C1 112.4(9) . . ?
C3 C2 C1 110.0(10) . . ?
C4 C2 H2 106.7 . . ?
C3 C2 H2 106.7 . . ?
C1 C2 H2 106.7 . . ?
C109 Er2 N5 124.5(3) . . ?
C109 Er2 N7 108.7(2) . . ?
N5 Er2 N7 116.9(2) . . ?
C109 Er2 O2 91.4(3) . . ?
N5 Er2 O2 81.1(2) . . ?
N7 Er2 O2 131.9(2) . . ?
C109 Er2 N6 96.3(3) . . ?
N5 Er2 N6 56.6(2) . . ?
N7 Er2 N6 88.8(2) . . ?
O2 Er2 N6 133.0(2) . . ?
C109 Er2 N8 98.7(3) . . ?
N5 Er2 N8 132.1(2) . . ?
N7 Er2 N8 56.48(19) . . ?
O2 Er2 N8 78.0(2) . . ?
N6 Er2 N8 145.03(19) . . ?
C13 N2 C14 116.3(6) . . ?
C13 N2 Er1 91.0(4) . . ?
C14 N2 Er1 152.6(5) . . ?
C116 O2 C113 107.1(6) . . ?
C116 O2 Er2 134.1(5) . . ?
C113 O2 Er2 118.8(5) . . ?
C112 Si2 C110 107.0(9) . . ?
C112 Si2 C111 106.6(10) . . ?
C110 Si2 C111 100.9(8) . . ?
C112 Si2 C109 111.7(5) . . ?
C110 Si2 C109 115.3(5) . . ?
C111 Si2 C109 114.4(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C38 N3 C37 117.1(6) . . ?
C38 N3 Er1 91.3(4) . . ?
C37 N3 Er1 148.6(5) . . ?
C12 C4 C5 117.3(8) . . ?
C12 C4 C2 125.1(8) . . ?
C5 C4 C2 117.7(8) . . ?
C38 N4 C39 115.5(6) . . ?
C38 N4 Er1 93.4(4) . . ?
C39 N4 Er1 150.9(5) . . ?
C6 C5 C4 121.0(9) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C71 N5 C70 115.6(6) . . ?
C71 N5 Er2 92.5(5) . . ?
C70 N5 Er2 151.1(5) . . ?
C7 C6 C5 119.6(9) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C71 N6 C72 115.4(6) . . ?
C71 N6 Er2 91.4(4) . . ?
C72 N6 Er2 153.0(5) . . ?
C6 C7 C8 121.8(9) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C96 N7 C95 116.2(6) . . ?
C96 N7 Er2 92.9(4) . . ?
C95 N7 Er2 150.6(5) . . ?
C12 C8 C7 117.8(8) . . ?
C12 C8 C9 123.7(7) . . ?
C7 C8 C9 118.5(8) . . ?
C96 N8 C97 116.9(6) . . ?
C96 N8 Er2 90.5(4) . . ?
C97 N8 Er2 149.7(4) . . ?
C10 C9 C8 113.7(8) . . ?
C10 C9 C11 110.4(10) . . ?
C8 C9 C11 111.6(9) . . ?
C10 C9 H9 106.9 . . ?
C8 C9 H9 106.9 . . ?
C11 C9 H9 106.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C8 122.4(7) . . ?
C4 C12 N1 118.4(7) . . ?
C8 C12 N1 119.0(7) . . ?
N1 C13 N2 117.9(7) . . ?
N1 C13 H13 121.1 . . ?
N2 C13 H13 121.1 . . ?
C22 C14 C15 120.4(7) . . ?
C22 C14 N2 120.7(7) . . ?
C15 C14 N2 118.9(7) . . ?
C19 C15 C14 117.7(8) . . ?
C19 C15 C16 119.9(8) . . ?
C14 C15 C16 122.4(7) . . ?
C17 C16 C15 110.9(8) . . ?
C17 C16 C18 108.2(8) . . ?
C15 C16 C18 113.9(8) . . ?
C17 C16 H16 107.9 . . ?
C15 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C15 122.3(9) . . ?
C20 C19 H19 118.9 . . ?
C15 C19 H19 118.9 . . ?
C21 C20 C19 119.9(9) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.8(9) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C14 C22 C21 118.9(9) . . ?
C14 C22 C23 122.2(7) . . ?
C21 C22 C23 118.9(8) . . ?
C25 C23 C24 110.6(11) . . ?
C25 C23 C22 111.6(9) . . ?
C24 C23 C22 108.6(8) . . ?
C25 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.8(8) . . ?
C28 C27 C26 111.1(8) . . ?
C29 C27 C26 113.1(8) . . ?
C28 C27 H27 107.2 . . ?
C29 C27 H27 107.2 . . ?
C26 C27 H27 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C37 117.8(9) . . ?
C30 C29 C27 119.9(8) . . ?
C37 C29 C27 122.2(7) . . ?
C31 C30 C29 123.3(9) . . ?
C31 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C30 C31 C32 118.1(9) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C31 C32 C33 122.6(9) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C37 117.0(8) . . ?
C32 C33 C34 120.0(8) . . ?
C37 C33 C34 122.9(7) . . ?
C33 C34 C35 112.0(7) . . ?
C33 C34 C36 111.5(7) . . ?
C35 C34 C36 110.4(7) . . ?
C33 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C33 121.2(7) . . ?
C29 C37 N3 118.8(7) . . ?
C33 C37 N3 120.0(7) . . ?
N3 C38 N4 117.7(6) . . ?
N3 C38 H38 121.2 . . ?
N4 C38 H38 121.2 . . ?
C47 C39 C40 121.0(7) . . ?
C47 C39 N4 119.3(6) . . ?
C40 C39 N4 119.6(7) . . ?
C39 C40 C44 117.3(8) . . ?
C39 C40 C41 121.8(7) . . ?
C44 C40 C41 120.8(7) . . ?
C43 C41 C42 109.0(10) . . ?
C43 C41 C40 113.9(8) . . ?
C42 C41 C40 110.5(8) . . ?
C43 C41 H41 107.7 . . ?
C42 C41 H41 107.7 . . ?
C40 C41 H41 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 122.0(8) . . ?
C45 C44 H44 119.0 . . ?
C40 C44 H44 119.0 . . ?
C44 C45 C46 120.1(7) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 121.1(8) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C39 118.4(7) . . ?
C46 C47 C48 120.6(8) . . ?
C39 C47 C48 121.0(7) . . ?
C47 C48 C49 112.8(8) . . ?
C47 C48 C50 109.8(8) . . ?
C49 C48 C50 110.4(8) . . ?
C47 C48 H48 107.9 . . ?
C49 C48 H48 107.9 . . ?
C50 C48 H48 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 Er1 147.0(4) . . ?
Si1 C51 H51A 100.0 . . ?
Er1 C51 H51A 100.0 . . ?
Si1 C51 H51B 100.0 . . ?
Er1 C51 H51B 100.0 . . ?
H51A C51 H51B 104.2 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si1 C54 H54A 109.5 . . ?
Si1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 C55 C56 103.9(7) . . ?
O1 C55 H55A 111.0 . . ?
C56 C55 H55A 111.0 . . ?
O1 C55 H55B 111.0 . . ?
C56 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C57 C56 C55 106.3(8) . . ?
C57 C56 H56A 110.5 . . ?
C55 C56 H56A 110.5 . . ?
C57 C56 H56B 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C56 C57 C58 106.2(9) . . ?
C56 C57 H57A 110.5 . . ?
C58 C57 H57A 110.5 . . ?
C56 C57 H57B 110.5 . . ?
C58 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
O1 C58 C57 107.4(9) . . ?
O1 C58 H58A 110.2 . . ?
C57 C58 H58A 110.2 . . ?
O1 C58 H58B 110.2 . . ?
C57 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 C59 112.2(9) . . ?
C62 C60 C61 112.8(8) . . ?
C59 C60 C61 110.3(10) . . ?
C62 C60 H60 107.1 . . ?
C59 C60 H60 107.1 . . ?
C61 C60 H60 107.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C70 118.0(8) . . ?
C63 C62 C60 119.8(8) . . ?
C70 C62 C60 122.2(7) . . ?
C64 C63 C62 122.4(8) . . ?
C64 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
C63 C64 C65 119.7(7) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 120.9(8) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C70 119.1(7) . . ?
C65 C66 C67 118.9(7) . . ?
C70 C66 C67 122.0(7) . . ?
C68 C67 C66 111.3(7) . . ?
C68 C67 C69 112.0(9) . . ?
C66 C67 C69 112.3(7) . . ?
C68 C67 H67 106.9 . . ?
C66 C67 H67 106.9 . . ?
C69 C67 H67 106.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N5 C70 C66 121.0(7) . . ?
N5 C70 C62 119.2(7) . . ?
C66 C70 C62 119.8(7) . . ?
N6 C71 N5 119.3(7) . . ?
N6 C71 H71 120.4 . . ?
N5 C71 H71 120.4 . . ?
C80 C72 C73 121.0(7) . . ?
C80 C72 N6 120.8(7) . . ?
C73 C72 N6 118.3(7) . . ?
C77 C73 C72 118.6(9) . . ?
C77 C73 C74 117.5(9) . . ?
C72 C73 C74 123.9(8) . . ?
C73 C74 C76 112.4(10) . . ?
C73 C74 C75 112.0(9) . . ?
C76 C74 C75 109.5(9) . . ?
C73 C74 H74 107.6 . . ?
C76 C74 H74 107.6 . . ?
C75 C74 H74 107.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C73 120.2(10) . . ?
C78 C77 H77 119.9 . . ?
C73 C77 H77 119.9 . . ?
C79 C78 C77 119.4(9) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C78 C79 C80 122.7(10) . . ?
C78 C79 H79 118.7 . . ?
C80 C79 H79 118.7 . . ?
C72 C80 C79 118.1(9) . . ?
C72 C80 C81 122.6(7) . . ?
C79 C80 C81 119.3(9) . . ?
C80 C81 C83 111.5(8) . . ?
C80 C81 C82 112.4(8) . . ?
C83 C81 C82 109.2(8) . . ?
C80 C81 H81 107.9 . . ?
C83 C81 H81 107.9 . . ?
C82 C81 H81 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C85 C84 110.4(8) . . ?
C87 C85 C86 114.5(8) . . ?
C84 C85 C86 108.6(8) . . ?
C87 C85 H85 107.7 . . ?
C84 C85 H85 107.7 . . ?
C86 C85 H85 107.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C95 117.9(7) . . ?
C88 C87 C85 120.7(7) . . ?
C95 C87 C85 121.5(6) . . ?
C89 C88 C87 121.4(8) . . ?
C89 C88 H88 119.3 . . ?
C87 C88 H88 119.3 . . ?
C88 C89 C90 119.7(7) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
C89 C90 C91 122.3(8) . . ?
C89 C90 H90 118.8 . . ?
C91 C90 H90 118.8 . . ?
C90 C91 C95 117.4(7) . . ?
C90 C91 C92 119.8(7) . . ?
C95 C91 C92 122.6(6) . . ?
C94 C92 C93 108.3(8) . . ?
C94 C92 C91 110.2(8) . . ?
C93 C92 C91 113.6(8) . . ?
C94 C92 H92 108.2 . . ?
C93 C92 H92 108.2 . . ?
C91 C92 H92 108.2 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 C87 121.3(6) . . ?
C91 C95 N7 120.0(6) . . ?
C87 C95 N7 118.6(6) . . ?
N7 C96 N8 119.2(6) . . ?
N7 C96 H96 120.4 . . ?
N8 C96 H96 120.4 . . ?
C105 C97 C98 120.7(7) . . ?
C105 C97 N8 117.8(7) . . ?
C98 C97 N8 121.4(7) . . ?
C97 C98 C102 117.7(9) . . ?
C97 C98 C99 123.4(7) . . ?
C102 C98 C99 119.0(9) . . ?
C98 C99 C100 112.9(8) . . ?
C98 C99 C101 112.5(7) . . ?
C100 C99 C101 109.9(8) . . ?
C98 C99 H99 107.1 . . ?
C100 C99 H99 107.1 . . ?
C101 C99 H99 107.1 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C99 C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C99 C101 H10I 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C103 C102 C98 121.4(10) . . ?
C103 C102 H102 119.3 . . ?
C98 C102 H102 119.3 . . ?
C104 C103 C102 120.0(9) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 122.2(9) . . ?
C103 C104 H104 118.9 . . ?
C105 C104 H104 118.9 . . ?
C97 C105 C104 118.0(9) . . ?
C97 C105 C106 121.9(7) . . ?
C104 C105 C106 120.1(8) . . ?
C105 C106 C107 110.6(8) . . ?
C105 C106 C108 113.6(8) . . ?
C107 C106 C108 110.1(8) . . ?
C105 C106 H106 107.4 . . ?
C107 C106 H106 107.4 . . ?
C108 C106 H106 107.4 . . ?
C106 C107 H10J 109.5 . . ?
C106 C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
C106 C107 H10L 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C106 C108 H10M 109.5 . . ?
C106 C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C106 C108 H10O 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
Si2 C109 Er2 140.3(5) . . ?
Si2 C109 H10P 102.0 . . ?
Er2 C109 H10P 102.0 . . ?
Si2 C109 H10Q 102.0 . . ?
Er2 C109 H10Q 102.0 . . ?
H10P C109 H10Q 104.7 . . ?
Si2 C110 H11D 109.5 . . ?
Si2 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
Si2 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
Si2 C111 H11G 109.5 . . ?
Si2 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
Si2 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
Si2 C112 H11J 109.5 . . ?
Si2 C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
Si2 C112 H11L 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
C114 C113 O2 103.2(7) . . ?
C114 C113 H11M 111.1 . . ?
O2 C113 H11M 111.1 . . ?
C114 C113 H11N 111.1 . . ?
O2 C113 H11N 111.1 . . ?
H11M C113 H11N 109.1 . . ?
C113 C114 C115 103.8(9) . . ?
C113 C114 H11O 111.0 . . ?
C115 C114 H11O 111.0 . . ?
C113 C114 H11P 111.0 . . ?
C115 C114 H11P 111.0 . . ?
H11O C114 H11P 109.0 . . ?
C116 C115 C114 104.0(8) . . ?
C116 C115 H11Q 111.0 . . ?
C114 C115 H11Q 111.0 . . ?
C116 C115 H11R 111.0 . . ?
C114 C115 H11R 111.0 . . ?
H11Q C115 H11R 109.0 . . ?
O2 C116 C115 109.7(9) . . ?
O2 C116 H11S 109.7 . . ?
C115 C116 H11S 109.7 . . ?
O2 C116 H11T 109.7 . . ?
C115 C116 H11T 109.7 . . ?
H11S C116 H11T 108.2 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 -0.016 0.484 1077 240 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.69
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         4.815
_refine_diff_density_min         -3.865
_refine_diff_density_rms         0.162
_database_code_depnum_ccdc_archive 'CCDC 982913'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H89 Dy N4 O Si'
_chemical_formula_weight         1048.92

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'
Dy Dy -0.1892 4.4098 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.7985(13)
_cell_length_b                   16.6154(16)
_cell_length_c                   28.071(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5970(10)
_cell_angle_gamma                90.00
_cell_volume                     6429.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.65

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2212
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7349
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14894
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.70
_reflns_number_total             14894
_reflns_number_gt                12335
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0558P)²+5.4064P] 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         14894
_refine_ls_number_parameters     605
_refine_ls_number_restraints     2320
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6407(3) 0.2509(2) 0.21641(13) 0.0446(7) Uani 1 1 d U . .
C2 C 0.5455(3) 0.2208(2) 0.22110(14) 0.0500(8) Uani 1 1 d U . .
C3 C 0.4975(3) 0.2407(3) 0.26252(15) 0.0583(9) Uani 1 1 d U . .
H3 H 0.4338 0.2208 0.2666 0.070 Uiso 1 1 calc R . .
C4 C 0.5406(4) 0.2884(2) 0.29728(17) 0.0653(10) Uani 1 1 d U . .
H4 H 0.5061 0.3021 0.3247 0.078 Uiso 1 1 calc R . .
C5 C 0.6322(4) 0.3162(3) 0.29290(16) 0.0641(10) Uani 1 1 d U . .
H5 H 0.6611 0.3487 0.3175 0.077 Uiso 1 1 calc R . .
C6 C 0.6846(3) 0.2980(2) 0.25301(16) 0.0554(9) Uani 1 1 d U . .
C7 C 0.4923(3) 0.1642(3) 0.18374(15) 0.0547(8) Uani 1 1 d U . .
H7 H 0.5308 0.1632 0.1544 0.066 Uiso 1 1 calc R . .
C8 C 0.3898(4) 0.1938(3) 0.1697(2) 0.0809(14) Uani 1 1 d U . .
H8A H 0.3623 0.1607 0.1435 0.121 Uiso 1 1 calc R . .
H8B H 0.3926 0.2501 0.1593 0.121 Uiso 1 1 calc R . .
H8C H 0.3488 0.1897 0.1972 0.121 Uiso 1 1 calc R . .
C9 C 0.4864(3) 0.0808(3) 0.20213(16) 0.0657(11) Uani 1 1 d U . .
H9A H 0.5517 0.0615 0.2113 0.099 Uiso 1 1 calc R . .
H9B H 0.4575 0.0458 0.1772 0.099 Uiso 1 1 calc R . .
H9C H 0.4461 0.0800 0.2300 0.099 Uiso 1 1 calc R . .
C10 C 0.7868(3) 0.3277(3) 0.25012(17) 0.0636(10) Uani 1 1 d U . .
H10 H 0.8060 0.3199 0.2165 0.076 Uiso 1 1 calc R . .
C11 C 0.7988(5) 0.4142(3) 0.2616(3) 0.1101(19) Uani 1 1 d U . .
H11A H 0.7844 0.4464 0.2329 0.165 Uiso 1 1 calc R . .
H11B H 0.8658 0.4243 0.2732 0.165 Uiso 1 1 calc R . .
H11C H 0.7543 0.4292 0.2864 0.165 Uiso 1 1 calc R . .
C12 C 0.8537(5) 0.2804(4) 0.2808(3) 0.1131(19) Uani 1 1 d U . .
H12A H 0.9190 0.3033 0.2799 0.170 Uiso 1 1 calc R . .
H12B H 0.8545 0.2246 0.2695 0.170 Uiso 1 1 calc R . .
H12C H 0.8323 0.2817 0.3136 0.170 Uiso 1 1 calc R . .
C13 C 0.7200(2) 0.16442(18) 0.16350(11) 0.0359(6) Uani 1 1 d U . .
H13 H 0.7072 0.1206 0.1841 0.043 Uiso 1 1 calc R . .
C14 C 0.7976(2) 0.07236(17) 0.11442(11) 0.0339(6) Uani 1 1 d U . .
C15 C 0.7395(3) 0.0226(2) 0.08398(12) 0.0408(7) Uani 1 1 d U . .
C16 C 0.7729(3) -0.0545(2) 0.07379(13) 0.0486(8) Uani 1 1 d U . .
H16 H 0.7338 -0.0889 0.0539 0.058 Uiso 1 1 calc R . .
C17 C 0.8613(3) -0.0817(2) 0.09199(13) 0.0500(8) Uani 1 1 d U . .
H17 H 0.8834 -0.1340 0.0842 0.060 Uiso 1 1 calc R . .
C18 C 0.9172(3) -0.0331(2) 0.12142(13) 0.0455(7) Uani 1 1 d U . .
H18 H 0.9779 -0.0525 0.1339 0.055 Uiso 1 1 calc R . .
C19 C 0.8877(2) 0.04420(19) 0.13353(11) 0.0376(6) Uani 1 1 d U . .
C20 C 0.6408(3) 0.0488(2) 0.06450(13) 0.0471(7) Uani 1 1 d U . .
H20 H 0.6326 0.1069 0.0726 0.056 Uiso 1 1 calc R . .
C21 C 0.6306(3) 0.0407(3) 0.01038(15) 0.0600(10) Uani 1 1 d U . .
H21A H 0.6802 0.0736 -0.0042 0.090 Uiso 1 1 calc R . .
H21B H 0.5661 0.0591 -0.0008 0.090 Uiso 1 1 calc R . .
H21C H 0.6391 -0.0158 0.0014 0.090 Uiso 1 1 calc R . .
C22 C 0.5613(3) 0.0014(3) 0.08854(16) 0.0659(11) Uani 1 1 d U . .
H22A H 0.4975 0.0198 0.0762 0.099 Uiso 1 1 calc R . .
H22B H 0.5669 0.0102 0.1231 0.099 Uiso 1 1 calc R . .
H22C H 0.5685 -0.0561 0.0817 0.099 Uiso 1 1 calc R . .
C23 C 0.9491(3) 0.0938(2) 0.16827(13) 0.0454(7) Uani 1 1 d U . .
H23 H 0.9338 0.1518 0.1622 0.054 Uiso 1 1 calc R . .
C24 C 1.0580(3) 0.0823(3) 0.16388(16) 0.0599(10) Uani 1 1 d U . .
H24A H 1.0769 0.0289 0.1759 0.090 Uiso 1 1 calc R . .
H24B H 1.0931 0.1237 0.1826 0.090 Uiso 1 1 calc R . .
H24C H 1.0740 0.0869 0.1303 0.090 Uiso 1 1 calc R . .
C25 C 0.9241(3) 0.0743(3) 0.21928(15) 0.0663(11) Uani 1 1 d U . .
H25A H 0.8551 0.0848 0.2233 0.099 Uiso 1 1 calc R . .
H25B H 0.9631 0.1081 0.2414 0.099 Uiso 1 1 calc R . .
H25C H 0.9381 0.0175 0.2259 0.099 Uiso 1 1 calc R . .
C26 C 0.9963(2) 0.25092(17) 0.07356(11) 0.0319(6) Uani 1 1 d U . .
C27 C 0.9975(2) 0.18821(18) 0.04025(12) 0.0347(6) Uani 1 1 d U . .
C28 C 1.0838(2) 0.1472(2) 0.03358(13) 0.0420(7) Uani 1 1 d U . .
H28 H 1.0846 0.1041 0.0114 0.050 Uiso 1 1 calc R . .
C29 C 1.1681(2) 0.1685(2) 0.05884(14) 0.0466(8) Uani 1 1 d U . .
H29 H 1.2269 0.1407 0.0536 0.056 Uiso 1 1 calc R . .
C30 C 1.1666(2) 0.2301(2) 0.09171(14) 0.0458(7) Uani 1 1 d U . .
H30 H 1.2251 0.2444 0.1088 0.055 Uiso 1 1 calc R . .
C31 C 1.0818(2) 0.2720(2) 0.10063(12) 0.0382(6) Uani 1 1 d U . .
C32 C 1.0809(3) 0.3371(2) 0.13889(13) 0.0444(7) Uani 1 1 d U . .
H32 H 1.0457 0.3844 0.1244 0.053 Uiso 1 1 calc R . .
C33 C 1.1811(3) 0.3669(3) 0.15594(17) 0.0643(11) Uani 1 1 d U . .
H33A H 1.2152 0.3241 0.1739 0.096 Uiso 1 1 calc R . .
H33B H 1.1742 0.4140 0.1765 0.096 Uiso 1 1 calc R . .
H33C H 1.2183 0.3817 0.1284 0.096 Uiso 1 1 calc R . .
C34 C 1.0245(3) 0.3107(3) 0.18150(16) 0.0602(10) Uani 1 1 d U . .
H34A H 0.9594 0.2934 0.1706 0.090 Uiso 1 1 calc R . .
H34B H 1.0194 0.3559 0.2037 0.090 Uiso 1 1 calc R . .
H34C H 1.0584 0.2659 0.1977 0.090 Uiso 1 1 calc R . .
C35 C 0.9073(2) 0.16931(19) 0.00925(12) 0.0376(6) Uani 1 1 d U . .
H35 H 0.8496 0.1787 0.0288 0.045 Uiso 1 1 calc R . .
C36 C 0.8997(3) 0.2272(2) -0.03362(14) 0.0517(9) Uani 1 1 d U . .
H36A H 0.9039 0.2829 -0.0222 0.078 Uiso 1 1 calc R . .
H36B H 0.8374 0.2190 -0.0512 0.078 Uiso 1 1 calc R . .
H36C H 0.9528 0.2165 -0.0548 0.078 Uiso 1 1 calc R . .
C37 C 0.9029(3) 0.0823(2) -0.00834(14) 0.0487(8) Uani 1 1 d U . .
H37A H 0.9560 0.0726 -0.0296 0.073 Uiso 1 1 calc R . .
H37B H 0.8406 0.0729 -0.0257 0.073 Uiso 1 1 calc R . .
H37C H 0.9091 0.0457 0.0190 0.073 Uiso 1 1 calc R . .
C38 C 0.9079(2) 0.37139(17) 0.06939(10) 0.0292(5) Uani 1 1 d U . .
H38 H 0.9612 0.3946 0.0541 0.035 Uiso 1 1 calc R . .
C39 C 0.8328(2) 0.49807(17) 0.06403(11) 0.0329(6) Uani 1 1 d U . .
C40 C 0.8227(2) 0.51641(18) 0.01519(12) 0.0353(6) Uani 1 1 d U . .
C41 C 0.8260(3) 0.5971(2) 0.00147(14) 0.0456(7) Uani 1 1 d U . .
H41 H 0.8201 0.6102 -0.0315 0.055 Uiso 1 1 calc R . .
C42 C 0.8375(3) 0.6580(2) 0.03443(15) 0.0531(8) Uani 1 1 d U . .
H42 H 0.8396 0.7126 0.0243 0.064 Uiso 1 1 calc R . .
C43 C 0.8458(3) 0.6393(2) 0.08184(15) 0.0514(8) Uani 1 1 d U . .
H43 H 0.8531 0.6815 0.1045 0.062 Uiso 1 1 calc R . .
C44 C 0.8438(2) 0.55972(19) 0.09784(12) 0.0401(7) Uani 1 1 d U . .
C45 C 0.8074(2) 0.45266(19) -0.02325(11) 0.0357(6) Uani 1 1 d U . .
H45 H 0.8049 0.3993 -0.0069 0.043 Uiso 1 1 calc R . .
C46 C 0.7106(3) 0.4645(2) -0.05096(14) 0.0518(9) Uani 1 1 d U . .
H46A H 0.6582 0.4669 -0.0286 0.078 Uiso 1 1 calc R . .
H46B H 0.6993 0.4194 -0.0730 0.078 Uiso 1 1 calc R . .
H46C H 0.7123 0.5149 -0.0691 0.078 Uiso 1 1 calc R . .
C47 C 0.8919(3) 0.4500(2) -0.05678(13) 0.0473(8) Uani 1 1 d U . .
H47A H 0.8976 0.5022 -0.0727 0.071 Uiso 1 1 calc R . .
H47B H 0.8800 0.4079 -0.0808 0.071 Uiso 1 1 calc R . .
H47C H 0.9523 0.4383 -0.0383 0.071 Uiso 1 1 calc R . .
C48 C 0.8588(3) 0.5408(2) 0.15065(13) 0.0476(7) Uani 1 1 d U . .
H48 H 0.8354 0.4847 0.1558 0.057 Uiso 1 1 calc R . .
C49 C 0.9664(3) 0.5433(3) 0.16538(15) 0.0607(10) Uani 1 1 d U . .
H49A H 1.0021 0.5071 0.1449 0.091 Uiso 1 1 calc R . .
H49B H 0.9756 0.5261 0.1987 0.091 Uiso 1 1 calc R . .
H49C H 0.9907 0.5983 0.1620 0.091 Uiso 1 1 calc R . .
C50 C 0.8022(3) 0.5970(2) 0.18289(15) 0.0602(10) Uani 1 1 d U . .
H50A H 0.8092 0.5784 0.2160 0.090 Uiso 1 1 calc R . .
H50B H 0.7334 0.5967 0.1725 0.090 Uiso 1 1 calc R . .
H50C H 0.8278 0.6519 0.1807 0.090 Uiso 1 1 calc R . .
C51 C 0.6515(2) 0.2713(2) 0.02724(12) 0.0393(6) Uani 1 1 d U . .
H51A H 0.6853 0.3067 0.0050 0.047 Uiso 1 1 calc R . .
H51B H 0.6726 0.2162 0.0191 0.047 Uiso 1 1 calc R . .
C52 C 0.5176(4) 0.2381(3) -0.06211(17) 0.0745(13) Uani 1 1 d U . .
H52A H 0.5552 0.2744 -0.0817 0.112 Uiso 1 1 calc R . .
H52B H 0.4496 0.2382 -0.0738 0.112 Uiso 1 1 calc R . .
H52C H 0.5439 0.1834 -0.0640 0.112 Uiso 1 1 calc R . .
C53 C 0.4711(3) 0.3764(3) -0.00022(19) 0.0692(12) Uani 1 1 d U . .
H53A H 0.4698 0.3975 0.0323 0.104 Uiso 1 1 calc R . .
H53B H 0.4048 0.3737 -0.0142 0.104 Uiso 1 1 calc R . .
H53C H 0.5102 0.4119 -0.0195 0.104 Uiso 1 1 calc R . .
C54 C 0.4421(3) 0.2073(3) 0.03474(19) 0.0651(11) Uani 1 1 d U . .
H54A H 0.4640 0.1513 0.0333 0.098 Uiso 1 1 calc R . .
H54B H 0.3762 0.2115 0.0204 0.098 Uiso 1 1 calc R . .
H54C H 0.4422 0.2248 0.0681 0.098 Uiso 1 1 calc R . .
C55 C 0.5237(3) 0.3668(3) 0.1328(2) 0.0739(6) Uani 1 1 d U . .
H55A H 0.4851 0.3527 0.1034 0.089 Uiso 1 1 calc R . .
H55B H 0.5263 0.3199 0.1545 0.089 Uiso 1 1 calc R . .
C56 C 0.4843(4) 0.4386(3) 0.1561(2) 0.0769(6) Uani 1 1 d U . .
H56A H 0.4131 0.4415 0.1503 0.092 Uiso 1 1 calc R . .
H56B H 0.4989 0.4366 0.1909 0.092 Uiso 1 1 calc R . .
C57 C 0.5301(4) 0.5074(3) 0.1357(2) 0.0760(6) Uani 1 1 d U . .
H57A H 0.5553 0.5441 0.1612 0.091 Uiso 1 1 calc R . .
H57B H 0.4830 0.5374 0.1148 0.091 Uiso 1 1 calc R . .
C58 C 0.6140(3) 0.4753(3) 0.1066(2) 0.0714(6) Uani 1 1 d U . .
H58A H 0.5974 0.4780 0.0720 0.086 Uiso 1 1 calc R . .
H58B H 0.6742 0.5062 0.1136 0.086 Uiso 1 1 calc R . .
Dy1 Dy 0.741062(9) 0.294780(7) 0.100248(5) 0.02792(5) Uani 1 1 d . . .
N1 N 0.6914(2) 0.23815(16) 0.17412(9) 0.0376(6) Uani 1 1 d . . .
N2 N 0.76601(18) 0.15264(14) 0.12449(8) 0.0293(5) Uani 1 1 d . . .
N3 N 0.90807(18) 0.29411(13) 0.08039(9) 0.0293(5) Uani 1 1 d . . .
N4 N 0.83224(17) 0.41602(14) 0.08008(8) 0.0282(5) Uani 1 1 d . . .
O1 O 0.6243(2) 0.39580(18) 0.12177(12) 0.0690(5) Uani 1 1 d U . .
Si1 Si 0.52568(7) 0.27293(6) 0.00121(4) 0.0442(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.407(6) . ?
C1 C2 1.417(5) . ?
C1 N1 1.422(4) . ?
C2 C3 1.403(5) . ?
C2 C7 1.567(6) . ?
C3 C4 1.372(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.499(6) . ?
C7 C9 1.482(6) . ?
C7 C8 1.533(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.463(8) . ?
C10 C11 1.481(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.305(4) . ?
C13 N1 1.325(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.411(5) . ?
C14 C15 1.412(5) . ?
C14 N2 1.435(4) . ?
C15 C16 1.395(5) . ?
C15 C20 1.509(5) . ?
C16 C17 1.378(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.508(5) . ?
C20 C22 1.532(5) . ?
C20 C21 1.525(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.523(5) . ?
C23 C24 1.525(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.401(5) . ?
C26 C31 1.418(4) . ?
C26 N3 1.434(4) . ?
C27 C28 1.392(4) . ?
C27 C35 1.519(5) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.525(5) . ?
C32 C34 1.521(5) . ?
C32 C33 1.524(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.528(4) . ?
C35 C36 1.541(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N3 1.321(3) . ?
C38 N4 1.326(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.405(4) . ?
C39 C44 1.400(4) . ?
C39 N4 1.436(4) . ?
C40 C41 1.395(4) . ?
C40 C45 1.520(4) . ?
C41 C42 1.376(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.367(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(5) . ?
C43 H43 0.9500 . ?
C44 C48 1.521(5) . ?
C45 C46 1.528(5) . ?
C45 C47 1.532(5) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.523(6) . ?
C48 C50 1.539(5) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Si1 1.853(3) . ?
C51 Dy1 2.377(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 Si1 1.868(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 Si1 1.876(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 Si1 1.872(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.476(6) . ?
C55 O1 1.515(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.437(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.542(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O1 1.392(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Dy1 N3 2.395(2) . ?
Dy1 N1 2.405(3) . ?
Dy1 O1 2.422(3) . ?
Dy1 N4 2.455(2) . ?
Dy1 N2 2.477(2) . ?

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
C6 C1 C2 119.9(3) . . ?
C6 C1 N1 118.7(3) . . ?
C2 C1 N1 121.3(3) . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 C7 118.2(4) . . ?
C1 C2 C7 123.9(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C10 119.7(4) . . ?
C1 C6 C10 121.2(3) . . ?
C9 C7 C8 109.0(4) . . ?
C9 C7 C2 111.1(3) . . ?
C8 C7 C2 112.2(4) . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C2 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 109.3(5) . . ?
C12 C10 C6 111.2(4) . . ?
C11 C10 C6 113.8(4) . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C6 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 119.2(3) . . ?
N2 C13 H13 120.4 . . ?
N1 C13 H13 120.4 . . ?
C19 C14 C15 120.1(3) . . ?
C19 C14 N2 120.2(3) . . ?
C15 C14 N2 119.6(3) . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 C20 119.4(3) . . ?
C14 C15 C20 122.0(3) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 118.4(3) . . ?
C18 C19 C23 119.9(3) . . ?
C14 C19 C23 121.6(3) . . ?
C15 C20 C22 110.2(3) . . ?
C15 C20 C21 112.1(3) . . ?
C22 C20 C21 111.0(3) . . ?
C15 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C25 110.3(3) . . ?
C19 C23 C24 114.0(3) . . ?
C25 C23 C24 108.4(3) . . ?
C19 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 120.4(3) . . ?
C27 C26 N3 119.8(3) . . ?
C31 C26 N3 119.7(3) . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 C35 120.4(3) . . ?
C26 C27 C35 120.2(3) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 122.0(3) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 117.7(3) . . ?
C30 C31 C32 121.0(3) . . ?
C26 C31 C32 121.3(3) . . ?
C34 C32 C33 109.6(3) . . ?
C34 C32 C31 111.7(3) . . ?
C33 C32 C31 114.5(3) . . ?
C34 C32 H32 106.9 . . ?
C33 C32 H32 106.9 . . ?
C31 C32 H32 106.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 C37 113.6(3) . . ?
C27 C35 C36 110.1(3) . . ?
C37 C35 C36 109.7(3) . . ?
C27 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 N4 118.9(3) . . ?
N3 C38 H38 120.5 . . ?
N4 C38 H38 120.5 . . ?
C40 C39 C44 120.4(3) . . ?
C40 C39 N4 120.7(3) . . ?
C44 C39 N4 118.9(3) . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 C45 118.6(3) . . ?
C39 C40 C45 123.1(3) . . ?
C42 C41 C40 121.7(3) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C43 C42 C41 119.2(3) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 121.8(3) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 118.5(3) . . ?
C43 C44 C48 120.3(3) . . ?
C39 C44 C48 121.0(3) . . ?
C46 C45 C40 111.2(3) . . ?
C46 C45 C47 111.3(3) . . ?
C40 C45 C47 111.8(3) . . ?
C46 C45 H45 107.4 . . ?
C40 C45 H45 107.4 . . ?
C47 C45 H45 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C49 110.3(3) . . ?
C44 C48 C50 113.4(3) . . ?
C49 C48 C50 109.8(3) . . ?
C44 C48 H48 107.7 . . ?
C49 C48 H48 107.7 . . ?
C50 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 Dy1 141.15(19) . . ?
Si1 C51 H51A 101.7 . . ?
Dy1 C51 H51A 101.7 . . ?
Si1 C51 H51B 101.7 . . ?
Dy1 C51 H51B 101.7 . . ?
H51A C51 H51B 104.7 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si1 C54 H54A 109.5 . . ?
Si1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 O1 101.1(4) . . ?
C56 C55 H55A 111.6 . . ?
O1 C55 H55A 111.6 . . ?
C56 C55 H55B 111.6 . . ?
O1 C55 H55B 111.6 . . ?
H55A C55 H55B 109.4 . . ?
C57 C56 C55 106.8(4) . . ?
C57 C56 H56A 110.4 . . ?
C55 C56 H56A 110.4 . . ?
C57 C56 H56B 110.4 . . ?
C55 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
C56 C57 C58 106.8(4) . . ?
C56 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
C56 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
O1 C58 C57 103.7(4) . . ?
O1 C58 H58A 111.0 . . ?
C57 C58 H58A 111.0 . . ?
O1 C58 H58B 111.0 . . ?
C57 C58 H58B 111.0 . . ?
H58A C58 H58B 109.0 . . ?
C51 Dy1 N3 105.47(10) . . ?
C51 Dy1 N1 121.45(11) . . ?
N3 Dy1 N1 120.88(9) . . ?
C51 Dy1 O1 90.19(12) . . ?
N3 Dy1 O1 135.98(9) . . ?
N1 Dy1 O1 80.65(10) . . ?
C51 Dy1 N4 100.84(10) . . ?
N3 Dy1 N4 56.06(8) . . ?
N1 Dy1 N4 133.54(9) . . ?
O1 Dy1 N4 80.93(9) . . ?
C51 Dy1 N2 98.07(10) . . ?
N3 Dy1 N2 86.35(8) . . ?
N1 Dy1 N2 55.36(8) . . ?
O1 Dy1 N2 132.68(9) . . ?
N4 Dy1 N2 141.20(8) . . ?
C13 N1 C1 119.3(3) . . ?
C13 N1 Dy1 93.93(18) . . ?
C1 N1 Dy1 146.3(2) . . ?
C13 N2 C14 117.9(2) . . ?
C13 N2 Dy1 91.19(18) . . ?
C14 N2 Dy1 150.62(18) . . ?
C38 N3 C26 116.6(2) . . ?
C38 N3 Dy1 93.36(18) . . ?
C26 N3 Dy1 149.91(18) . . ?
C38 N4 C39 116.4(2) . . ?
C38 N4 Dy1 90.60(16) . . ?
C39 N4 Dy1 149.52(19) . . ?
C58 O1 C55 106.3(3) . . ?
C58 O1 Dy1 129.9(3) . . ?
C55 O1 Dy1 117.2(2) . . ?
C51 Si1 C53 112.97(18) . . ?
C51 Si1 C52 112.6(2) . . ?
C53 Si1 C52 104.9(2) . . ?
C51 Si1 C54 112.37(19) . . ?
C53 Si1 C54 106.7(2) . . ?
C52 Si1 C54 106.7(2) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.185 0.250 577 91 ' '
2 -0.250 0.823 0.750 577 91 ' '
3 0.218 0.718 0.609 9 0 ' '
4 0.282 0.218 0.891 9 0 ' '
5 0.718 0.782 0.109 9 0 ' '
6 0.782 0.282 0.391 9 0 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.70
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 982914'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H89 N4 O Si Sm'
_chemical_formula_weight         1036.77

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.841(3)
_cell_length_b                   16.677(3)
_cell_length_c                   28.081(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.483(3)
_cell_angle_gamma                90.00
_cell_volume                     6476(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9138
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2196
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_T_max  0.7816
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54434
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.57
_reflns_number_total             14885
_reflns_number_gt                10816
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0599P)²+4.2568P] 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         14885
_refine_ls_number_parameters     605
_refine_ls_number_restraints     1312
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0565(4) 0.5801(3) 0.1626(2) 0.0661(14) Uani 1 1 d U . .
H1A H 1.0752 0.5266 0.1717 0.099 Uiso 1 1 calc R . .
H1B H 1.0910 0.6179 0.1827 0.099 Uiso 1 1 calc R . .
H1C H 1.0717 0.5892 0.1300 0.099 Uiso 1 1 calc R . .
N1 N 0.7663(2) 0.64966(19) 0.12531(11) 0.0333(7) Uani 1 1 d . . .
O1 O 0.6262(3) 0.8988(3) 0.12411(16) 0.0859(8) Uani 1 1 d U . .
Si1 Si 0.52238(10) 0.77323(9) 0.00113(5) 0.0533(3) Uani 1 1 d . . .
Sm1 Sm 0.741382(13) 0.793397(11) 0.100242(7) 0.02967(7) Uani 1 1 d . . .
C2 C 0.9482(3) 0.5904(3) 0.16801(17) 0.0501(10) Uani 1 1 d U . .
H2 H 0.9326 0.6470 0.1624 0.060 Uiso 1 1 calc R . .
N2 N 0.6926(3) 0.7348(2) 0.17575(12) 0.0411(8) Uani 1 1 d . . .
C3 C 0.9259(4) 0.5712(4) 0.21951(19) 0.0758(16) Uani 1 1 d U . .
H3A H 0.8581 0.5788 0.2239 0.114 Uiso 1 1 calc R . .
H3B H 0.9625 0.6062 0.2406 0.114 Uiso 1 1 calc R . .
H3C H 0.9430 0.5165 0.2265 0.114 Uiso 1 1 calc R . .
N3 N 0.9111(2) 0.79412(18) 0.07977(11) 0.0323(7) Uani 1 1 d . . .
C4 C 0.8869(3) 0.5419(3) 0.13378(15) 0.0423(9) Uani 1 1 d U . .
N4 N 0.8354(2) 0.91500(18) 0.07944(11) 0.0308(7) Uani 1 1 d . . .
C5 C 0.9160(4) 0.4652(3) 0.12117(16) 0.0506(10) Uani 1 1 d U . .
H5 H 0.9756 0.4462 0.1329 0.061 Uiso 1 1 calc R . .
C6 C 0.8598(4) 0.4170(3) 0.09211(17) 0.0542(11) Uani 1 1 d U . .
H6 H 0.8809 0.3658 0.0845 0.065 Uiso 1 1 calc R . .
C7 C 0.7719(4) 0.4442(3) 0.07406(17) 0.0546(11) Uani 1 1 d U . .
H7 H 0.7336 0.4108 0.0546 0.066 Uiso 1 1 calc R . .
C8 C 0.7392(3) 0.5214(3) 0.08452(16) 0.0451(9) Uani 1 1 d U . .
C9 C 0.6417(4) 0.5473(3) 0.06503(17) 0.0526(10) Uani 1 1 d U . .
H9 H 0.6344 0.6042 0.0730 0.063 Uiso 1 1 calc R . .
C10 C 0.5612(4) 0.5017(4) 0.0888(2) 0.0722(15) Uani 1 1 d U . .
H10A H 0.4996 0.5226 0.0778 0.108 Uiso 1 1 calc R . .
H10B H 0.5684 0.5081 0.1228 0.108 Uiso 1 1 calc R . .
H10C H 0.5650 0.4459 0.0809 0.108 Uiso 1 1 calc R . .
C11 C 0.6307(4) 0.5400(3) 0.01143(18) 0.0656(14) Uani 1 1 d U . .
H11A H 0.6787 0.5724 -0.0030 0.098 Uiso 1 1 calc R . .
H11B H 0.5674 0.5580 0.0009 0.098 Uiso 1 1 calc R . .
H11C H 0.6389 0.4850 0.0024 0.098 Uiso 1 1 calc R . .
C12 C 0.7975(3) 0.5699(2) 0.11491(14) 0.0375(8) Uani 1 1 d U . .
C13 C 0.7212(3) 0.6619(2) 0.16454(14) 0.0388(8) Uani 1 1 d U . .
H13 H 0.7093 0.6191 0.1847 0.047 Uiso 1 1 calc R . .
C14 C 0.4845(4) 0.5818(4) 0.2026(2) 0.0752(15) Uani 1 1 d U . .
H14A H 0.5473 0.5613 0.2120 0.113 Uiso 1 1 calc R . .
H14B H 0.4565 0.5492 0.1774 0.113 Uiso 1 1 calc R . .
H14C H 0.4437 0.5806 0.2294 0.113 Uiso 1 1 calc R . .
C15 C 0.4939(4) 0.6669(4) 0.18536(18) 0.0640(12) Uani 1 1 d U . .
H15 H 0.5317 0.6661 0.1567 0.077 Uiso 1 1 calc R . .
C16 C 0.3932(5) 0.6988(5) 0.1714(3) 0.098(2) Uani 1 1 d U . .
H16A H 0.3673 0.6698 0.1442 0.146 Uiso 1 1 calc R . .
H16B H 0.3974 0.7547 0.1636 0.146 Uiso 1 1 calc R . .
H16C H 0.3516 0.6920 0.1976 0.146 Uiso 1 1 calc R . .
C17 C 0.5477(4) 0.7193(3) 0.22248(17) 0.0534(10) Uani 1 1 d U . .
C18 C 0.4998(4) 0.7389(3) 0.26445(18) 0.0613(12) Uani 1 1 d U . .
H18 H 0.4374 0.7201 0.2684 0.074 Uiso 1 1 calc R . .
C19 C 0.5441(4) 0.7853(3) 0.29961(19) 0.0639(12) Uani 1 1 d U . .
H19 H 0.5108 0.7986 0.3265 0.077 Uiso 1 1 calc R . .
C20 C 0.6356(4) 0.8115(3) 0.29524(19) 0.0652(12) Uani 1 1 d U . .
H20 H 0.6643 0.8424 0.3195 0.078 Uiso 1 1 calc R . .
C21 C 0.6887(4) 0.7935(3) 0.25530(17) 0.0566(11) Uani 1 1 d U . .
C22 C 0.7907(4) 0.8213(3) 0.2520(2) 0.0669(13) Uani 1 1 d U . .
H22 H 0.8095 0.8122 0.2192 0.080 Uiso 1 1 calc R . .
C23 C 0.8565(6) 0.7749(5) 0.2834(4) 0.128(3) Uani 1 1 d U . .
H23A H 0.8432 0.7187 0.2793 0.193 Uiso 1 1 calc R . .
H23B H 0.8475 0.7898 0.3159 0.193 Uiso 1 1 calc R . .
H23C H 0.9221 0.7856 0.2755 0.193 Uiso 1 1 calc R . .
C24 C 0.8032(7) 0.9076(4) 0.2622(3) 0.123(2) Uani 1 1 d U . .
H24A H 0.7879 0.9380 0.2338 0.184 Uiso 1 1 calc R . .
H24B H 0.8690 0.9178 0.2727 0.184 Uiso 1 1 calc R . .
H24C H 0.7609 0.9232 0.2868 0.184 Uiso 1 1 calc R . .
C25 C 0.6423(3) 0.7473(3) 0.21828(16) 0.0492(10) Uani 1 1 d U . .
C26 C 0.9028(4) 0.5833(3) -0.00867(18) 0.0537(11) Uani 1 1 d U . .
H26A H 0.9521 0.5742 -0.0311 0.081 Uiso 1 1 calc R . .
H26B H 0.8404 0.5735 -0.0238 0.081 Uiso 1 1 calc R . .
H26C H 0.9126 0.5476 0.0180 0.081 Uiso 1 1 calc R . .
C27 C 0.9081(3) 0.6691(3) 0.00860(15) 0.0414(9) Uani 1 1 d U . .
H27 H 0.8519 0.6786 0.0279 0.050 Uiso 1 1 calc R . .
C28 C 0.9007(4) 0.7265(3) -0.03376(18) 0.0577(12) Uani 1 1 d U . .
H28A H 0.9034 0.7808 -0.0225 0.087 Uiso 1 1 calc R . .
H28B H 0.8406 0.7178 -0.0513 0.087 Uiso 1 1 calc R . .
H28C H 0.9535 0.7170 -0.0541 0.087 Uiso 1 1 calc R . .
C29 C 0.9984(3) 0.6878(2) 0.03958(15) 0.0376(8) Uani 1 1 d U . .
C30 C 1.0847(3) 0.6467(3) 0.03307(16) 0.0443(9) Uani 1 1 d U . .
H30 H 1.0854 0.6046 0.0114 0.053 Uiso 1 1 calc R . .
C31 C 1.1677(3) 0.6671(3) 0.05769(17) 0.0512(10) Uani 1 1 d U . .
H31 H 1.2247 0.6396 0.0523 0.061 Uiso 1 1 calc R . .
C32 C 1.1679(3) 0.7281(3) 0.09052(18) 0.0505(10) Uani 1 1 d U . .
H32 H 1.2252 0.7414 0.1072 0.061 Uiso 1 1 calc R . .
C33 C 1.0835(3) 0.7703(3) 0.09931(15) 0.0415(9) Uani 1 1 d U . .
C34 C 1.0833(3) 0.8347(3) 0.13771(17) 0.0488(10) Uani 1 1 d U . .
H34 H 1.0488 0.8810 0.1237 0.059 Uiso 1 1 calc R . .
C35 C 1.0273(4) 0.8087(3) 0.18078(19) 0.0647(14) Uani 1 1 d U . .
H35A H 0.9648 0.7891 0.1702 0.097 Uiso 1 1 calc R . .
H35B H 1.0196 0.8537 0.2016 0.097 Uiso 1 1 calc R . .
H35C H 1.0622 0.7670 0.1976 0.097 Uiso 1 1 calc R . .
C36 C 1.1834(4) 0.8646(4) 0.1545(2) 0.0694(15) Uani 1 1 d U . .
H36A H 1.2171 0.8228 0.1719 0.104 Uiso 1 1 calc R . .
H36B H 1.1767 0.9104 0.1748 0.104 Uiso 1 1 calc R . .
H36C H 1.2194 0.8794 0.1274 0.104 Uiso 1 1 calc R . .
C37 C 0.9984(3) 0.7503(2) 0.07262(14) 0.0359(8) Uani 1 1 d U . .
C38 C 0.9100(3) 0.8704(2) 0.06844(13) 0.0318(7) Uani 1 1 d U . .
H38 H 0.9613 0.8929 0.0528 0.038 Uiso 1 1 calc R . .
C39 C 0.8924(3) 0.9495(3) -0.05752(16) 0.0518(11) Uani 1 1 d U . .
H39A H 0.8967 0.9999 -0.0737 0.078 Uiso 1 1 calc R . .
H39B H 0.8809 0.9075 -0.0805 0.078 Uiso 1 1 calc R . .
H39C H 0.9519 0.9392 -0.0397 0.078 Uiso 1 1 calc R . .
C40 C 0.8089(3) 0.9522(2) -0.02340(14) 0.0368(8) Uani 1 1 d U . .
H40 H 0.8066 0.9001 -0.0074 0.044 Uiso 1 1 calc R . .
C41 C 0.7130(3) 0.9638(3) -0.05072(17) 0.0549(12) Uani 1 1 d U . .
H41A H 0.6623 0.9695 -0.0287 0.082 Uiso 1 1 calc R . .
H41B H 0.7000 0.9181 -0.0708 0.082 Uiso 1 1 calc R . .
H41C H 0.7159 1.0112 -0.0700 0.082 Uiso 1 1 calc R . .
C42 C 0.8254(3) 1.0154(2) 0.01486(15) 0.0384(8) Uani 1 1 d U . .
C43 C 0.8283(3) 1.0959(3) 0.00155(17) 0.0487(10) Uani 1 1 d U . .
H43 H 0.8227 1.1094 -0.0306 0.058 Uiso 1 1 calc R . .
C44 C 0.8392(4) 1.1552(3) 0.03485(19) 0.0554(11) Uani 1 1 d U . .
H44 H 0.8416 1.2085 0.0252 0.066 Uiso 1 1 calc R . .
C45 C 0.8467(4) 1.1368(3) 0.08231(19) 0.0544(11) Uani 1 1 d U . .
H45 H 0.8527 1.1779 0.1046 0.065 Uiso 1 1 calc R . .
C46 C 0.8455(3) 1.0573(3) 0.09776(16) 0.0441(9) Uani 1 1 d U . .
C47 C 0.8586(4) 1.0374(3) 0.15042(16) 0.0506(10) Uani 1 1 d U . .
H47 H 0.8358 0.9824 0.1550 0.061 Uiso 1 1 calc R . .
C48 C 0.9657(4) 1.0404(4) 0.16569(19) 0.0681(14) Uani 1 1 d U . .
H48A H 1.0015 1.0063 0.1453 0.102 Uiso 1 1 calc R . .
H48B H 0.9742 1.0223 0.1981 0.102 Uiso 1 1 calc R . .
H48C H 0.9888 1.0944 0.1633 0.102 Uiso 1 1 calc R . .
C49 C 0.8017(4) 1.0928(3) 0.18272(19) 0.0663(14) Uani 1 1 d U . .
H49A H 0.8059 1.0729 0.2148 0.099 Uiso 1 1 calc R . .
H49B H 0.7351 1.0944 0.1716 0.099 Uiso 1 1 calc R . .
H49C H 0.8284 1.1459 0.1819 0.099 Uiso 1 1 calc R . .
C50 C 0.8358(3) 0.9964(2) 0.06382(14) 0.0353(8) Uani 1 1 d U . .
C51 C 0.6117(5) 0.9746(4) 0.1035(3) 0.0873(8) Uani 1 1 d U . .
H51A H 0.5972 0.9697 0.0695 0.105 Uiso 1 1 calc R . .
H51B H 0.6691 1.0075 0.1083 0.105 Uiso 1 1 calc R . .
C52 C 0.5285(5) 1.0113(4) 0.1275(3) 0.0907(8) Uani 1 1 d U . .
H52A H 0.5507 1.0556 0.1475 0.109 Uiso 1 1 calc R . .
H52B H 0.4815 1.0317 0.1039 0.109 Uiso 1 1 calc R . .
C53 C 0.4876(5) 0.9545(4) 0.1542(3) 0.0917(9) Uani 1 1 d U . .
H53A H 0.4203 0.9471 0.1440 0.110 Uiso 1 1 calc R . .
H53B H 0.4903 0.9704 0.1875 0.110 Uiso 1 1 calc R . .
C54 C 0.5391(5) 0.8830(4) 0.1485(3) 0.0903(8) Uani 1 1 d U . .
H54A H 0.4994 0.8450 0.1303 0.108 Uiso 1 1 calc R . .
H54B H 0.5552 0.8597 0.1795 0.108 Uiso 1 1 calc R . .
C55 C 0.6491(3) 0.7726(3) 0.02714(17) 0.0471(10) Uani 1 1 d U . .
H55A H 0.6809 0.8090 0.0059 0.057 Uiso 1 1 calc R . .
H55B H 0.6708 0.7197 0.0180 0.057 Uiso 1 1 calc R . .
C56 C 0.4414(4) 0.7069(4) 0.0347(3) 0.0811(18) Uani 1 1 d U . .
H56A H 0.4687 0.6540 0.0367 0.122 Uiso 1 1 calc R . .
H56B H 0.3790 0.7045 0.0184 0.122 Uiso 1 1 calc R . .
H56C H 0.4348 0.7279 0.0662 0.122 Uiso 1 1 calc R . .
C57 C 0.5114(5) 0.7400(5) -0.0618(2) 0.094(2) Uani 1 1 d U . .
H57A H 0.5320 0.6852 -0.0640 0.142 Uiso 1 1 calc R . .
H57B H 0.5513 0.7732 -0.0808 0.142 Uiso 1 1 calc R . .
H57C H 0.4453 0.7445 -0.0732 0.142 Uiso 1 1 calc R . .
C58 C 0.4671(4) 0.8758(3) 0.0012(2) 0.0745(16) Uani 1 1 d U . .
H58A H 0.4061 0.8747 -0.0163 0.112 Uiso 1 1 calc R . .
H58B H 0.5096 0.9131 -0.0134 0.112 Uiso 1 1 calc R . .
H58C H 0.4574 0.8920 0.0335 0.112 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
C1 C2 1.524(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C13 1.305(5) . ?
N1 C12 1.432(5) . ?
N1 Sm1 2.518(3) . ?
O1 C51 1.403(7) . ?
O1 C54 1.436(7) . ?
O1 Sm1 2.484(4) . ?
Si1 C57 1.851(7) . ?
Si1 C56 1.860(6) . ?
Si1 C58 1.873(6) . ?
Si1 C55 1.871(5) . ?
Sm1 C55 2.395(5) . ?
Sm1 N3 2.442(3) . ?
Sm1 N2 2.456(3) . ?
Sm1 N4 2.493(3) . ?
C2 C4 1.492(7) . ?
C2 C3 1.526(7) . ?
C2 H2 0.9800 . ?
N2 C13 1.321(5) . ?
N2 C25 1.423(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N3 C38 1.311(5) . ?
N3 C37 1.433(5) . ?
C4 C5 1.391(6) . ?
C4 C12 1.405(6) . ?
N4 C38 1.320(5) . ?
N4 C50 1.426(5) . ?
C5 C6 1.365(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(6) . ?
C7 H7 0.9300 . ?
C8 C12 1.406(6) . ?
C8 C9 1.497(7) . ?
C9 C11 1.511(7) . ?
C9 C10 1.527(7) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9300 . ?
C14 C15 1.507(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.529(8) . ?
C15 C16 1.528(8) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.415(6) . ?
C17 C25 1.400(7) . ?
C18 C19 1.378(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(6) . ?
C20 H20 0.9300 . ?
C21 C25 1.424(7) . ?
C21 C22 1.494(8) . ?
C22 C23 1.462(10) . ?
C22 C24 1.477(9) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C27 1.513(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.523(6) . ?
C27 C28 1.527(6) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.396(5) . ?
C29 C37 1.396(6) . ?
C30 C31 1.358(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(6) . ?
C32 H32 0.9300 . ?
C33 C37 1.408(6) . ?
C33 C34 1.522(7) . ?
C34 C36 1.528(6) . ?
C34 C35 1.528(7) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38 0.9300 . ?
C39 C40 1.534(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.516(6) . ?
C40 C42 1.515(6) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.395(6) . ?
C42 C50 1.412(6) . ?
C43 C44 1.365(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.395(6) . ?
C45 H45 0.9300 . ?
C46 C50 1.396(6) . ?
C46 C47 1.519(6) . ?
C47 C49 1.536(6) . ?
C47 C48 1.526(7) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.491(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.348(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.402(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 N1 C12 118.5(3) . . ?
C13 N1 Sm1 91.3(2) . . ?
C12 N1 Sm1 150.0(2) . . ?
C51 O1 C54 104.7(4) . . ?
C51 O1 Sm1 127.5(3) . . ?
C54 O1 Sm1 124.1(3) . . ?
C57 Si1 C56 106.2(3) . . ?
C57 Si1 C58 104.9(3) . . ?
C56 Si1 C58 106.7(3) . . ?
C57 Si1 C55 114.1(3) . . ?
C56 Si1 C55 112.0(3) . . ?
C58 Si1 C55 112.4(2) . . ?
C55 Sm1 N3 106.35(13) . . ?
C55 Sm1 N2 121.73(14) . . ?
N3 Sm1 N2 120.56(11) . . ?
C55 Sm1 O1 90.51(16) . . ?
N3 Sm1 O1 134.03(13) . . ?
N2 Sm1 O1 81.08(12) . . ?
C55 Sm1 N4 100.45(12) . . ?
N3 Sm1 N4 54.80(10) . . ?
N2 Sm1 N4 133.79(11) . . ?
O1 Sm1 N4 80.53(12) . . ?
C55 Sm1 N1 99.39(13) . . ?
N3 Sm1 N1 87.08(10) . . ?
N2 Sm1 N1 54.49(10) . . ?
O1 Sm1 N1 132.82(11) . . ?
N4 Sm1 N1 140.67(10) . . ?
C4 C2 C1 114.1(4) . . ?
C4 C2 C3 111.3(4) . . ?
C1 C2 C3 108.1(4) . . ?
C4 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
C13 N2 C25 119.8(3) . . ?
C13 N2 Sm1 93.7(2) . . ?
C25 N2 Sm1 146.0(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C38 N3 C37 117.4(3) . . ?
C38 N3 Sm1 93.5(2) . . ?
C37 N3 Sm1 148.8(2) . . ?
C5 C4 C12 118.0(4) . . ?
C5 C4 C2 120.0(4) . . ?
C12 C4 C2 121.9(4) . . ?
C38 N4 C50 116.8(3) . . ?
C38 N4 Sm1 91.0(2) . . ?
C50 N4 Sm1 148.7(2) . . ?
C6 C5 C4 122.0(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C12 118.3(4) . . ?
C7 C8 C9 118.9(4) . . ?
C12 C8 C9 122.7(4) . . ?
C8 C9 C11 113.1(4) . . ?
C8 C9 C10 111.0(4) . . ?
C11 C9 C10 110.6(4) . . ?
C8 C9 H9 107.3 . . ?
C11 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C8 120.7(4) . . ?
C4 C12 N1 120.1(4) . . ?
C8 C12 N1 119.2(4) . . ?
N1 C13 N2 120.3(4) . . ?
N1 C13 H13 119.9 . . ?
N2 C13 H13 119.9 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C17 111.5(4) . . ?
C14 C15 C16 108.7(5) . . ?
C17 C15 C16 112.8(5) . . ?
C14 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C25 117.9(5) . . ?
C18 C17 C15 117.9(5) . . ?
C25 C17 C15 124.2(4) . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 122.0(5) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C25 117.8(5) . . ?
C20 C21 C22 120.9(5) . . ?
C25 C21 C22 121.3(4) . . ?
C23 C22 C24 109.5(7) . . ?
C23 C22 C21 111.3(5) . . ?
C24 C22 C21 113.2(6) . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C21 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C21 120.8(4) . . ?
C17 C25 N2 121.0(5) . . ?
C21 C25 N2 118.1(4) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C26 113.8(4) . . ?
C29 C27 C28 110.1(4) . . ?
C26 C27 C28 110.1(4) . . ?
C29 C27 H27 107.6 . . ?
C26 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C37 118.6(4) . . ?
C30 C29 C27 120.7(4) . . ?
C37 C29 C27 120.5(3) . . ?
C31 C30 C29 121.4(4) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C37 118.3(4) . . ?
C32 C33 C34 120.6(4) . . ?
C37 C33 C34 121.1(4) . . ?
C33 C34 C36 114.8(4) . . ?
C33 C34 C35 112.1(4) . . ?
C36 C34 C35 109.5(4) . . ?
C33 C34 H34 106.6 . . ?
C36 C34 H34 106.6 . . ?
C35 C34 H34 106.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C29 120.4(4) . . ?
C33 C37 N3 119.7(4) . . ?
C29 C37 N3 119.9(4) . . ?
N4 C38 N3 119.4(3) . . ?
N4 C38 H38 120.3 . . ?
N3 C38 H38 120.3 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 111.9(4) . . ?
C41 C40 C39 110.8(4) . . ?
C42 C40 C39 111.7(3) . . ?
C41 C40 H40 107.4 . . ?
C42 C40 H40 107.4 . . ?
C39 C40 H40 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C50 118.3(4) . . ?
C43 C42 C40 119.0(4) . . ?
C50 C42 C40 122.7(3) . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C50 118.8(4) . . ?
C45 C46 C47 120.6(4) . . ?
C50 C46 C47 120.6(4) . . ?
C46 C47 C49 113.6(4) . . ?
C46 C47 C48 109.9(4) . . ?
C49 C47 C48 109.4(4) . . ?
C46 C47 H47 107.9 . . ?
C49 C47 H47 107.9 . . ?
C48 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C42 120.2(4) . . ?
C46 C50 N4 119.0(4) . . ?
C42 C50 N4 120.8(3) . . ?
O1 C51 C52 106.4(5) . . ?
O1 C51 H51A 110.4 . . ?
C52 C51 H51A 110.4 . . ?
O1 C51 H51B 110.4 . . ?
C52 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
C53 C52 C51 108.4(5) . . ?
C53 C52 H52A 110.0 . . ?
C51 C52 H52A 110.0 . . ?
C53 C52 H52B 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C52 C53 C54 107.8(5) . . ?
C52 C53 H53A 110.2 . . ?
C54 C53 H53A 110.1 . . ?
C52 C53 H53B 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 O1 109.9(5) . . ?
C53 C54 H54A 109.7 . . ?
O1 C54 H54A 109.7 . . ?
C53 C54 H54B 109.6 . . ?
O1 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
Si1 C55 Sm1 142.2(2) . . ?
Si1 C55 H55A 101.4 . . ?
Sm1 C55 H55A 101.4 . . ?
Si1 C55 H55B 101.4 . . ?
Sm1 C55 H55B 101.4 . . ?
H55A C55 H55B 104.6 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.676 0.250 597 117 ' '
2 0.222 0.222 0.612 9 0 ' '
3 0.278 0.722 0.888 9 0 ' '
4 0.750 0.638 0.750 597 117 ' '
5 0.722 0.278 0.112 9 0 ' '
6 0.778 0.778 0.388 9 0 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.752
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 982915'
#######################################################################
#
#                 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
#
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#  from this site to visualise CIF-encoded structures and 
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data_complex_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H89 N4 Nd O Si'
_chemical_formula_weight         1030.66

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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.9414(9)
_cell_length_b                   16.8128(12)
_cell_length_c                   28.3865(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1740(10)
_cell_angle_gamma                90.00
_cell_volume                     6648.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8972
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      21.69

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2188
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8380
_exptl_absorpt_correction_T_max  0.8578
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57150
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         27.58
_reflns_number_total             15309
_reflns_number_gt                8351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0743P)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         15309
_refine_ls_number_parameters     605
_refine_ls_number_restraints     1283
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7962(4) 0.0677(3) 0.1156(2) 0.0551(12) Uani 1 1 d U . .
C2 C 0.7375(5) 0.0204(4) 0.0859(2) 0.0685(14) Uani 1 1 d U . .
C3 C 0.7703(5) -0.0573(4) 0.0753(2) 0.0760(15) Uani 1 1 d U . .
H3 H 0.7328 -0.0902 0.0557 0.091 Uiso 1 1 calc R . .
C4 C 0.8558(5) -0.0839(4) 0.0934(2) 0.0755(15) Uani 1 1 d U . .
H4 H 0.8758 -0.1352 0.0864 0.091 Uiso 1 1 calc R . .
C5 C 0.9124(5) -0.0372(4) 0.1214(2) 0.0699(14) Uani 1 1 d U . .
H5 H 0.9714 -0.0565 0.1326 0.084 Uiso 1 1 calc R . .
C6 C 0.8847(4) 0.0391(3) 0.1339(2) 0.0594(13) Uani 1 1 d U . .
C7 C 0.6416(5) 0.0467(4) 0.0663(2) 0.0743(15) Uani 1 1 d U . .
H7 H 0.6345 0.1031 0.0741 0.089 Uiso 1 1 calc R . .
C8 C 0.5610(6) 0.0013(5) 0.0902(3) 0.104(2) Uani 1 1 d U . .
H8A H 0.5677 -0.0546 0.0844 0.156 Uiso 1 1 calc R . .
H8B H 0.4999 0.0192 0.0775 0.156 Uiso 1 1 calc R . .
H8C H 0.5650 0.0111 0.1235 0.156 Uiso 1 1 calc R . .
C9 C 0.6316(5) 0.0392(4) 0.0130(2) 0.094(2) Uani 1 1 d U . .
H9A H 0.6757 0.0749 -0.0013 0.142 Uiso 1 1 calc R . .
H9B H 0.5672 0.0524 0.0027 0.142 Uiso 1 1 calc R . .
H9C H 0.6457 -0.0144 0.0039 0.142 Uiso 1 1 calc R . .
C10 C 0.9460(5) 0.0869(4) 0.1670(2) 0.0721(15) Uani 1 1 d U . .
H10 H 0.9296 0.1430 0.1620 0.086 Uiso 1 1 calc R . .
C11 C 0.9264(6) 0.0669(5) 0.2185(2) 0.103(2) Uani 1 1 d U . .
H11A H 0.8610 0.0797 0.2248 0.155 Uiso 1 1 calc R . .
H11B H 0.9687 0.0972 0.2390 0.155 Uiso 1 1 calc R . .
H11C H 0.9371 0.0112 0.2239 0.155 Uiso 1 1 calc R . .
C12 C 1.0543(5) 0.0781(4) 0.1607(3) 0.094(2) Uani 1 1 d U . .
H12A H 1.0735 0.0245 0.1680 0.141 Uiso 1 1 calc R . .
H12B H 1.0884 0.1142 0.1815 0.141 Uiso 1 1 calc R . .
H12C H 1.0688 0.0900 0.1287 0.141 Uiso 1 1 calc R . .
C13 C 0.7221(4) 0.1598(3) 0.1652(2) 0.0560(11) Uani 1 1 d U . .
H13 H 0.7107 0.1175 0.1854 0.067 Uiso 1 1 calc R . .
C14 C 0.6456(5) 0.2452(4) 0.2188(2) 0.0651(12) Uani 1 1 d U . .
C15 C 0.6920(5) 0.2895(4) 0.2550(2) 0.0722(13) Uani 1 1 d U . .
C16 C 0.6419(5) 0.3072(4) 0.2949(2) 0.0802(15) Uani 1 1 d U . .
H16 H 0.6719 0.3357 0.3194 0.096 Uiso 1 1 calc R . .
C17 C 0.5495(5) 0.2834(4) 0.2987(3) 0.0812(15) Uani 1 1 d U . .
H17 H 0.5167 0.2972 0.3255 0.097 Uiso 1 1 calc R . .
C18 C 0.5036(5) 0.2395(4) 0.2642(2) 0.0797(15) Uani 1 1 d U . .
H18 H 0.4407 0.2227 0.2676 0.096 Uiso 1 1 calc R . .
C19 C 0.5529(5) 0.2202(4) 0.2233(2) 0.0720(13) Uani 1 1 d U . .
C20 C 0.7948(5) 0.3138(4) 0.2518(3) 0.0845(16) Uani 1 1 d U . .
H20 H 0.8141 0.3038 0.2195 0.101 Uiso 1 1 calc R . .
C21 C 0.8601(7) 0.2667(6) 0.2846(4) 0.144(3) Uani 1 1 d U . .
H21A H 0.8653 0.2928 0.3146 0.217 Uiso 1 1 calc R . .
H21B H 0.9225 0.2630 0.2716 0.217 Uiso 1 1 calc R . .
H21C H 0.8342 0.2143 0.2884 0.217 Uiso 1 1 calc R . .
C22 C 0.8070(7) 0.3999(5) 0.2614(4) 0.144(3) Uani 1 1 d U . .
H22A H 0.7825 0.4299 0.2348 0.216 Uiso 1 1 calc R . .
H22B H 0.8739 0.4116 0.2669 0.216 Uiso 1 1 calc R . .
H22C H 0.7724 0.4140 0.2888 0.216 Uiso 1 1 calc R . .
C23 C 0.4969(5) 0.1709(5) 0.1865(3) 0.0844(16) Uani 1 1 d U . .
H23 H 0.5347 0.1696 0.1581 0.101 Uiso 1 1 calc R . .
C24 C 0.3976(6) 0.2045(5) 0.1723(3) 0.130(3) Uani 1 1 d U . .
H24A H 0.3576 0.2041 0.1991 0.195 Uiso 1 1 calc R . .
H24B H 0.3688 0.1724 0.1476 0.195 Uiso 1 1 calc R . .
H24C H 0.4044 0.2581 0.1612 0.195 Uiso 1 1 calc R . .
C25 C 0.4836(6) 0.0852(5) 0.2025(3) 0.105(2) Uani 1 1 d U . .
H25A H 0.5446 0.0634 0.2126 0.158 Uiso 1 1 calc R . .
H25B H 0.4569 0.0543 0.1768 0.158 Uiso 1 1 calc R . .
H25C H 0.4409 0.0840 0.2283 0.158 Uiso 1 1 calc R . .
C26 C 0.9988(4) 0.2498(3) 0.0710(2) 0.0506(11) Uani 1 1 d U . .
C27 C 1.0834(4) 0.2695(3) 0.0977(2) 0.0596(13) Uani 1 1 d U . .
C28 C 1.1667(4) 0.2271(4) 0.0884(2) 0.0670(14) Uani 1 1 d U . .
H28 H 1.2237 0.2390 0.1050 0.080 Uiso 1 1 calc R . .
C29 C 1.1657(4) 0.1675(4) 0.0547(2) 0.0709(14) Uani 1 1 d U . .
H29 H 1.2223 0.1410 0.0484 0.085 Uiso 1 1 calc R . .
C30 C 1.0837(4) 0.1475(3) 0.0310(2) 0.0610(13) Uani 1 1 d U . .
H30 H 1.0839 0.1057 0.0096 0.073 Uiso 1 1 calc R . .
C31 C 0.9978(4) 0.1887(3) 0.0381(2) 0.0532(12) Uani 1 1 d U . .
C32 C 1.0848(4) 0.3323(4) 0.1368(2) 0.0661(14) Uani 1 1 d U . .
H32 H 1.0490 0.3779 0.1237 0.079 Uiso 1 1 calc R . .
C33 C 1.0303(6) 0.3052(4) 0.1790(3) 0.099(2) Uani 1 1 d U . .
H33A H 0.9698 0.2830 0.1685 0.149 Uiso 1 1 calc R . .
H33B H 1.0195 0.3498 0.1992 0.149 Uiso 1 1 calc R . .
H33C H 1.0672 0.2656 0.1961 0.149 Uiso 1 1 calc R . .
C34 C 1.1825(5) 0.3638(5) 0.1514(3) 0.099(2) Uani 1 1 d U . .
H34A H 1.2201 0.3220 0.1658 0.148 Uiso 1 1 calc R . .
H34B H 1.1758 0.4064 0.1736 0.148 Uiso 1 1 calc R . .
H34C H 1.2139 0.3832 0.1242 0.148 Uiso 1 1 calc R . .
C35 C 0.9089(4) 0.1702(3) 0.0092(2) 0.0587(13) Uani 1 1 d U . .
H35 H 0.8536 0.1810 0.0285 0.070 Uiso 1 1 calc R . .
C36 C 0.9018(5) 0.2259(4) -0.0345(2) 0.0819(19) Uani 1 1 d U . .
H36A H 0.9046 0.2803 -0.0244 0.123 Uiso 1 1 calc R . .
H36B H 0.8423 0.2164 -0.0517 0.123 Uiso 1 1 calc R . .
H36C H 0.9543 0.2152 -0.0545 0.123 Uiso 1 1 calc R . .
C37 C 0.9022(5) 0.0833(4) -0.0076(2) 0.0798(18) Uani 1 1 d U . .
H37A H 0.9506 0.0735 -0.0301 0.120 Uiso 1 1 calc R . .
H37B H 0.8400 0.0738 -0.0221 0.120 Uiso 1 1 calc R . .
H37C H 0.9119 0.0483 0.0189 0.120 Uiso 1 1 calc R . .
C38 C 0.9107(4) 0.3691(3) 0.06813(18) 0.0469(10) Uani 1 1 d U . .
H38 H 0.9615 0.3915 0.0525 0.056 Uiso 1 1 calc R . .
C39 C 0.8378(4) 0.4949(3) 0.0651(2) 0.0503(11) Uani 1 1 d U . .
C40 C 0.8255(4) 0.5142(3) 0.0172(2) 0.0556(12) Uani 1 1 d U . .
C41 C 0.8276(4) 0.5949(3) 0.0042(2) 0.0652(13) Uani 1 1 d U . .
H41 H 0.8208 0.6088 -0.0274 0.078 Uiso 1 1 calc R . .
C42 C 0.8396(4) 0.6529(4) 0.0373(2) 0.0725(14) Uani 1 1 d U . .
H42 H 0.8422 0.7060 0.0282 0.087 Uiso 1 1 calc R . .
C43 C 0.8478(5) 0.6332(3) 0.0847(2) 0.0733(14) Uani 1 1 d U . .
H43 H 0.8530 0.6735 0.1071 0.088 Uiso 1 1 calc R . .
C44 C 0.8485(4) 0.5542(3) 0.0993(2) 0.0628(13) Uani 1 1 d U . .
C45 C 0.8094(4) 0.4525(3) -0.02122(19) 0.0535(12) Uani 1 1 d U . .
H45 H 0.8063 0.4005 -0.0058 0.064 Uiso 1 1 calc R . .
C46 C 0.8916(4) 0.4493(4) -0.0551(2) 0.0691(16) Uani 1 1 d U . .
H46A H 0.8968 0.4995 -0.0708 0.104 Uiso 1 1 calc R . .
H46B H 0.8792 0.4082 -0.0780 0.104 Uiso 1 1 calc R . .
H46C H 0.9505 0.4380 -0.0378 0.104 Uiso 1 1 calc R . .
C47 C 0.7148(4) 0.4650(4) -0.0480(2) 0.0776(18) Uani 1 1 d U . .
H47A H 0.6642 0.4695 -0.0261 0.116 Uiso 1 1 calc R . .
H47B H 0.7022 0.4206 -0.0686 0.116 Uiso 1 1 calc R . .
H47C H 0.7178 0.5129 -0.0663 0.116 Uiso 1 1 calc R . .
C48 C 0.8623(5) 0.5323(3) 0.1509(2) 0.0689(14) Uani 1 1 d U . .
H48 H 0.8410 0.4773 0.1551 0.083 Uiso 1 1 calc R . .
C49 C 0.9688(5) 0.5378(4) 0.1657(2) 0.094(2) Uani 1 1 d U . .
H49A H 1.0057 0.5067 0.1446 0.141 Uiso 1 1 calc R . .
H49B H 0.9784 0.5180 0.1972 0.141 Uiso 1 1 calc R . .
H49C H 0.9892 0.5923 0.1645 0.141 Uiso 1 1 calc R . .
C50 C 0.8039(5) 0.5872(4) 0.1835(2) 0.090(2) Uani 1 1 d U . .
H50A H 0.8142 0.5709 0.2157 0.135 Uiso 1 1 calc R . .
H50B H 0.7368 0.5833 0.1748 0.135 Uiso 1 1 calc R . .
H50C H 0.8247 0.6413 0.1800 0.135 Uiso 1 1 calc R . .
C51 C 0.6111(6) 0.4704(5) 0.1010(3) 0.1085(11) Uani 1 1 d U . .
H51A H 0.5951 0.4597 0.0680 0.130 Uiso 1 1 calc R . .
H51B H 0.6678 0.5039 0.1028 0.130 Uiso 1 1 calc R . .
C52 C 0.5298(6) 0.5107(5) 0.1234(3) 0.1106(11) Uani 1 1 d U . .
H52A H 0.5513 0.5601 0.1378 0.133 Uiso 1 1 calc R . .
H52B H 0.4796 0.5227 0.0999 0.133 Uiso 1 1 calc R . .
C53 C 0.4959(6) 0.4615(5) 0.1564(3) 0.1115(11) Uani 1 1 d U . .
H53A H 0.4322 0.4426 0.1471 0.134 Uiso 1 1 calc R . .
H53B H 0.4927 0.4886 0.1865 0.134 Uiso 1 1 calc R . .
C54 C 0.5608(6) 0.3985(5) 0.1595(3) 0.1104(11) Uani 1 1 d U . .
H54A H 0.5935 0.3999 0.1902 0.133 Uiso 1 1 calc R . .
H54B H 0.5252 0.3490 0.1572 0.133 Uiso 1 1 calc R . .
C55 C 0.6475(4) 0.2715(3) 0.0272(2) 0.0591(15) Uani 1 1 d U . .
H55A H 0.6787 0.3078 0.0060 0.071 Uiso 1 1 calc R . .
H55B H 0.6687 0.2191 0.0178 0.071 Uiso 1 1 calc R . .
C56 C 0.4427(6) 0.2073(5) 0.0361(3) 0.121(3) Uani 1 1 d U . .
H56A H 0.4695 0.1547 0.0376 0.181 Uiso 1 1 calc R . .
H56B H 0.3804 0.2054 0.0206 0.181 Uiso 1 1 calc R . .
H56C H 0.4372 0.2278 0.0674 0.181 Uiso 1 1 calc R . .
C57 C 0.4673(5) 0.3738(4) 0.0012(3) 0.111(2) Uani 1 1 d U . .
H57A H 0.4666 0.3948 0.0327 0.167 Uiso 1 1 calc R . .
H57B H 0.4028 0.3706 -0.0117 0.167 Uiso 1 1 calc R . .
H57C H 0.5045 0.4082 -0.0180 0.167 Uiso 1 1 calc R . .
C58 C 0.5117(7) 0.2398(6) -0.0594(3) 0.135(3) Uani 1 1 d U . .
H58A H 0.5441 0.2771 -0.0789 0.203 Uiso 1 1 calc R . .
H58B H 0.4452 0.2370 -0.0693 0.203 Uiso 1 1 calc R . .
H58C H 0.5406 0.1883 -0.0622 0.203 Uiso 1 1 calc R . .
N1 N 0.7656(3) 0.1474(2) 0.12582(15) 0.0441(10) Uani 1 1 d . . .
N2 N 0.6943(3) 0.2326(2) 0.17643(15) 0.0520(11) Uani 1 1 d . . .
N3 N 0.9115(3) 0.2932(2) 0.07892(14) 0.0435(9) Uani 1 1 d . . .
N4 N 0.8373(3) 0.4132(2) 0.07967(14) 0.0418(10) Uani 1 1 d . . .
Nd1 Nd 0.741942(18) 0.291735(15) 0.100466(10) 0.04046(10) Uani 1 1 d . . .
O1 O 0.6282(4) 0.3989(3) 0.12552(19) 0.1074(10) Uani 1 1 d U . .
Si1 Si 0.52180(13) 0.27274(11) 0.00271(7) 0.0715(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.405(8) . ?
C1 C2 1.401(8) . ?
C1 N1 1.438(6) . ?
C2 C3 1.421(8) . ?
C2 C7 1.494(9) . ?
C3 C4 1.356(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(8) . ?
C5 H5 0.9300 . ?
C6 C10 1.483(9) . ?
C7 C8 1.537(9) . ?
C7 C9 1.521(9) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.533(8) . ?
C10 C12 1.534(9) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.310(6) . ?
C13 N2 1.325(6) . ?
C13 Nd1 2.901(5) . ?
C13 H13 0.9300 . ?
C14 C19 1.371(9) . ?
C14 C15 1.407(9) . ?
C14 N2 1.420(7) . ?
C15 C16 1.386(8) . ?
C15 C20 1.496(9) . ?
C16 C17 1.357(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(8) . ?
C18 H18 0.9300 . ?
C19 C23 1.524(10) . ?
C20 C22 1.481(10) . ?
C20 C21 1.502(11) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.535(10) . ?
C23 C25 1.524(10) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.387(7) . ?
C26 C27 1.417(8) . ?
C26 N3 1.445(6) . ?
C27 C28 1.398(8) . ?
C27 C32 1.531(8) . ?
C28 C29 1.383(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.348(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.404(7) . ?
C30 H30 0.9300 . ?
C31 C35 1.493(8) . ?
C32 C33 1.512(9) . ?
C32 C34 1.505(8) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C37 1.539(7) . ?
C35 C36 1.554(8) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N3 1.313(6) . ?
C38 N4 1.315(6) . ?
C38 Nd1 2.870(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.401(7) . ?
C39 C44 1.396(7) . ?
C39 N4 1.434(6) . ?
C40 C41 1.407(7) . ?
C40 C45 1.515(7) . ?
C41 C42 1.361(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(7) . ?
C43 H43 0.9300 . ?
C44 C48 1.515(8) . ?
C45 C46 1.524(7) . ?
C45 C47 1.512(8) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.531(9) . ?
C48 C50 1.558(8) . ?
C48 H48 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 O1 1.406(8) . ?
C51 C52 1.484(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.349(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.393(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O1 1.372(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 Si1 1.861(6) . ?
C55 Nd1 2.443(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 Si1 1.844(8) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 Si1 1.861(7) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 Si1 1.848(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
N1 Nd1 2.550(4) . ?
N2 Nd1 2.488(4) . ?
N3 Nd1 2.464(4) . ?
N4 Nd1 2.520(4) . ?
Nd1 O1 2.520(4) . ?

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
C6 C1 C2 120.9(5) . . ?
C6 C1 N1 120.4(5) . . ?
C2 C1 N1 118.6(5) . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 C7 118.9(6) . . ?
C1 C2 C7 123.4(5) . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.0(6) . . ?
C1 C6 C10 121.8(5) . . ?
C5 C6 C10 120.2(6) . . ?
C8 C7 C9 110.9(6) . . ?
C8 C7 C2 110.4(6) . . ?
C9 C7 C2 113.1(6) . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C2 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.4(5) . . ?
C6 C10 C12 114.9(6) . . ?
C11 C10 C12 107.6(6) . . ?
C6 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 120.1(5) . . ?
N1 C13 Nd1 61.5(3) . . ?
N2 C13 Nd1 58.8(3) . . ?
N1 C13 H13 119.9 . . ?
N2 C13 H13 119.9 . . ?
Nd1 C13 H13 175.6 . . ?
C19 C14 C15 120.3(6) . . ?
C19 C14 N2 121.0(6) . . ?
C15 C14 N2 118.5(6) . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 C20 120.3(7) . . ?
C14 C15 C20 121.0(6) . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 119.1(7) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 119.8(7) . . ?
C14 C19 C23 124.3(6) . . ?
C18 C19 C23 115.9(6) . . ?
C22 C20 C15 111.0(7) . . ?
C22 C20 C21 109.8(8) . . ?
C15 C20 C21 112.2(6) . . ?
C22 C20 H20 107.9 . . ?
C15 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 114.4(6) . . ?
C24 C23 C25 107.9(7) . . ?
C19 C23 C25 112.0(6) . . ?
C24 C23 H23 107.4 . . ?
C19 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 121.5(5) . . ?
C31 C26 N3 119.5(5) . . ?
C27 C26 N3 119.1(5) . . ?
C26 C27 C28 117.3(6) . . ?
C26 C27 C32 122.6(5) . . ?
C28 C27 C32 120.1(6) . . ?
C29 C28 C27 120.9(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 118.3(5) . . ?
C26 C31 C35 120.7(5) . . ?
C30 C31 C35 120.9(5) . . ?
C33 C32 C34 111.4(6) . . ?
C33 C32 C27 111.9(5) . . ?
C34 C32 C27 115.4(5) . . ?
C33 C32 H32 105.8 . . ?
C34 C32 H32 105.8 . . ?
C27 C32 H32 105.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 114.0(5) . . ?
C31 C35 C36 109.8(5) . . ?
C37 C35 C36 108.8(5) . . ?
C31 C35 H35 108.0 . . ?
C37 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 N4 119.4(5) . . ?
N3 C38 Nd1 59.0(3) . . ?
N4 C38 Nd1 61.4(3) . . ?
N3 C38 H38 120.3 . . ?
N4 C38 H38 120.3 . . ?
Nd1 C38 H38 170.0 . . ?
C40 C39 C44 121.0(5) . . ?
C40 C39 N4 120.0(5) . . ?
C44 C39 N4 118.9(5) . . ?
C39 C40 C41 118.3(5) . . ?
C39 C40 C45 123.3(5) . . ?
C41 C40 C45 118.4(5) . . ?
C42 C41 C40 120.9(6) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 121.1(6) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 118.4(6) . . ?
C43 C44 C48 121.2(6) . . ?
C39 C44 C48 120.4(5) . . ?
C40 C45 C46 112.6(5) . . ?
C40 C45 C47 111.6(5) . . ?
C46 C45 C47 110.5(5) . . ?
C40 C45 H45 107.3 . . ?
C46 C45 H45 107.3 . . ?
C47 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C49 109.7(5) . . ?
C44 C48 C50 112.4(5) . . ?
C49 C48 C50 109.0(5) . . ?
C44 C48 H48 108.6 . . ?
C49 C48 H48 108.6 . . ?
C50 C48 H48 108.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 C52 107.2(6) . . ?
O1 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
O1 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.5 . . ?
C53 C52 C51 108.2(6) . . ?
C53 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C52 C53 C54 105.4(6) . . ?
C52 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
O1 C54 C53 114.4(6) . . ?
O1 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
O1 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
Si1 C55 Nd1 141.8(3) . . ?
Si1 C55 H55A 101.5 . . ?
Nd1 C55 H55A 101.5 . . ?
Si1 C55 H55B 101.5 . . ?
Nd1 C55 H55B 101.5 . . ?
H55A C55 H55B 104.6 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C13 N1 C1 118.2(4) . . ?
C13 N1 Nd1 91.7(3) . . ?
C1 N1 Nd1 149.9(3) . . ?
C13 N2 C14 119.7(4) . . ?
C13 N2 Nd1 94.1(3) . . ?
C14 N2 Nd1 145.8(3) . . ?
C38 N3 C26 117.1(4) . . ?
C38 N3 Nd1 93.9(3) . . ?
C26 N3 Nd1 148.8(3) . . ?
C38 N4 C39 117.1(4) . . ?
C38 N4 Nd1 91.3(3) . . ?
C39 N4 Nd1 148.5(3) . . ?
C55 Nd1 N3 106.34(16) . . ?
C55 Nd1 N2 121.95(17) . . ?
N3 Nd1 N2 120.62(14) . . ?
C55 Nd1 O1 90.87(19) . . ?
N3 Nd1 O1 133.04(15) . . ?
N2 Nd1 O1 81.36(14) . . ?
C55 Nd1 N4 100.69(16) . . ?
N3 Nd1 N4 54.13(12) . . ?
N2 Nd1 N4 133.47(14) . . ?
O1 Nd1 N4 80.18(15) . . ?
C55 Nd1 N1 99.66(16) . . ?
N3 Nd1 N1 87.96(12) . . ?
N2 Nd1 N1 53.89(13) . . ?
O1 Nd1 N1 132.62(14) . . ?
N4 Nd1 N1 140.73(13) . . ?
C55 Nd1 C38 102.28(16) . . ?
N3 Nd1 C38 27.15(12) . . ?
N2 Nd1 C38 135.06(15) . . ?
O1 Nd1 C38 107.35(15) . . ?
N4 Nd1 C38 27.28(12) . . ?
N1 Nd1 C38 115.02(13) . . ?
C55 Nd1 C13 111.84(17) . . ?
N3 Nd1 C13 106.28(14) . . ?
N2 Nd1 C13 27.11(13) . . ?
O1 Nd1 C13 106.96(15) . . ?
N4 Nd1 C13 146.33(15) . . ?
N1 Nd1 C13 26.83(13) . . ?
C38 Nd1 C13 130.43(15) . . ?
C54 O1 C51 104.1(5) . . ?
C54 O1 Nd1 130.5(4) . . ?
C51 O1 Nd1 124.7(4) . . ?
C58 Si1 C56 106.6(4) . . ?
C58 Si1 C57 103.7(4) . . ?
C56 Si1 C57 107.7(4) . . ?
C58 Si1 C55 112.9(4) . . ?
C56 Si1 C55 112.0(3) . . ?
C57 Si1 C55 113.3(3) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.376 0.250 776 128 ' '
2 -0.250 0.666 0.750 776 128 ' '
3 0.146 0.851 0.410 19 1 ' '
4 0.182 0.761 0.598 33 2 ' '
5 0.317 0.261 0.902 33 2 ' '
6 0.354 0.351 0.090 19 1 ' '
7 0.646 0.649 0.910 19 1 ' '
8 0.682 0.739 0.098 33 2 ' '
9 0.817 0.239 0.402 33 2 ' '
10 0.854 0.149 0.590 19 1 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 982916'
