# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_ndbisamm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H104 Li N8 Nd O3'
_chemical_formula_weight         1376.89

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'
Li Li -0.0003 0.0001 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.6452(6)
_cell_length_b                   15.0817(7)
_cell_length_c                   20.7038(9)
_cell_angle_alpha                101.6620(10)
_cell_angle_beta                 97.1300(10)
_cell_angle_gamma                106.0300(10)
_cell_volume                     3648.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1454
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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_reflns_number            23814
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.00
_reflns_number_total             15794
_reflns_number_gt                13655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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.
 
 DFIX and ISOR instructions were used for restrain geometry of C4H10O
 solvent molecule and U-parameters of C and O atoms:
 
 DFIX 1.43 0.005 O1S C1S O1S C3S
 DFIX 1.53 0.005 C1S C2S C3S C4S
 ISOR 0.01       O1S C1S C2S C3S C4S
 
 Also DAMP instruction was used (1000).
;

_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)+(0.0638P)²+1.2981P] 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         15794
_refine_ls_number_parameters     860
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.197762(8) -0.376537(7) -0.254519(5) 0.02121(2) Uani 1 1 d . . .
Li1 Li -0.1160(3) 0.0218(3) -0.2227(2) 0.0374(10) Uani 1 1 d . . .
O1 O -0.01294(16) 0.15506(12) -0.20136(9) 0.0495(5) Uani 1 1 d . . .
O2 O -0.22144(14) 0.08903(11) -0.18864(9) 0.0455(5) Uani 1 1 d . . .
N1 N -0.04672(14) -0.39348(12) -0.31670(9) 0.0301(4) Uani 1 1 d . . .
N2 N -0.00568(14) -0.32052(12) -0.18390(9) 0.0283(4) Uani 1 1 d . . .
N3 N -0.19503(13) -0.52197(11) -0.34792(8) 0.0246(4) Uani 1 1 d . . .
N4 N -0.13863(13) -0.40373(11) -0.13935(8) 0.0256(4) Uani 1 1 d . . .
N5 N -0.31856(13) -0.28891(12) -0.20595(9) 0.0281(4) Uani 1 1 d . . .
N6 N -0.16079(13) -0.20805(11) -0.27461(8) 0.0242(4) Uani 1 1 d . . .
N7 N -0.41658(13) -0.43594(12) -0.26365(8) 0.0261(4) Uani 1 1 d . . .
N8 N -0.15007(14) -0.07080(11) -0.31239(9) 0.0287(4) Uani 1 1 d . . .
C1 C 0.05244(15) -0.32605(13) -0.31831(11) 0.0267(5) Uani 1 1 d . . .
C2 C 0.11839(15) -0.25738(13) -0.25732(10) 0.0257(4) Uani 1 1 d . . .
C3 C 0.09462(16) -0.25912(14) -0.19165(10) 0.0271(5) Uani 1 1 d . . .
C4 C 0.16257(18) -0.18887(15) -0.13696(12) 0.0340(5) Uani 1 1 d . . .
H4A H 0.1451 -0.1888 -0.0936 0.041 Uiso 1 1 calc R . .
C5 C 0.25603(19) -0.11810(16) -0.14327(13) 0.0391(6) Uani 1 1 d . . .
H5A H 0.3021 -0.0723 -0.1044 0.047 Uiso 1 1 calc R . .
C6 C 0.28139(18) -0.11449(15) -0.20486(13) 0.0361(6) Uani 1 1 d . . .
H6A H 0.3451 -0.0662 -0.2088 0.043 Uiso 1 1 calc R . .
C7 C 0.21286(16) -0.18283(14) -0.26347(11) 0.0294(5) Uani 1 1 d . . .
C8 C 0.23849(17) -0.17758(15) -0.32762(12) 0.0350(5) Uani 1 1 d . . .
H8A H 0.3014 -0.1283 -0.3313 0.042 Uiso 1 1 calc R . .
C9 C 0.17320(17) -0.24300(15) -0.38418(12) 0.0355(5) Uani 1 1 d . . .
H9A H 0.1908 -0.2387 -0.4270 0.043 Uiso 1 1 calc R . .
C10 C 0.08085(17) -0.31598(15) -0.37944(11) 0.0319(5) Uani 1 1 d . . .
H10A H 0.0361 -0.3601 -0.4194 0.038 Uiso 1 1 calc R . .
C11 C -0.08411(15) -0.48653(13) -0.34409(9) 0.0224(4) Uani 1 1 d . . .
C12 C -0.00583(16) -0.55044(14) -0.35768(10) 0.0263(4) Uani 1 1 d . . .
C13 C -0.03736(18) -0.62928(15) -0.32058(12) 0.0362(5) Uani 1 1 d . . .
H13A H 0.0121 -0.6689 -0.3267 0.054 Uiso 1 1 calc R . .
H13B H -0.1153 -0.6687 -0.3387 0.054 Uiso 1 1 calc R . .
H13C H -0.0291 -0.6006 -0.2726 0.054 Uiso 1 1 calc R . .
C14 C -0.01586(18) -0.59669(16) -0.43240(11) 0.0335(5) Uani 1 1 d . . .
H14A H 0.0390 -0.6313 -0.4373 0.050 Uiso 1 1 calc R . .
H14B H -0.0014 -0.5472 -0.4573 0.050 Uiso 1 1 calc R . .
H14C H -0.0916 -0.6411 -0.4503 0.050 Uiso 1 1 calc R . .
C15 C 0.11913(16) -0.49545(15) -0.32965(11) 0.0319(5) Uani 1 1 d . . .
H15A H 0.1617 -0.5407 -0.3289 0.048 Uiso 1 1 calc R . .
H15B H 0.1277 -0.4572 -0.2839 0.048 Uiso 1 1 calc R . .
H15C H 0.1474 -0.4535 -0.3583 0.048 Uiso 1 1 calc R . .
C16 C -0.26400(15) -0.61075(13) -0.39031(10) 0.0252(4) Uani 1 1 d . . .
C17 C -0.28522(16) -0.62534(14) -0.46066(10) 0.0275(5) Uani 1 1 d . . .
C18 C -0.35945(17) -0.71142(15) -0.50017(11) 0.0326(5) Uani 1 1 d . . .
H18A H -0.3711 -0.7221 -0.5477 0.039 Uiso 1 1 calc R . .
C19 C -0.41648(18) -0.78165(16) -0.47226(12) 0.0370(6) Uani 1 1 d . . .
H19A H -0.4661 -0.8401 -0.5001 0.044 Uiso 1 1 calc R . .
C20 C -0.40026(18) -0.76550(15) -0.40337(12) 0.0354(6) Uani 1 1 d . . .
H20A H -0.4407 -0.8127 -0.3837 0.042 Uiso 1 1 calc R . .
C21 C -0.32530(17) -0.68074(14) -0.36190(10) 0.0294(5) Uani 1 1 d . . .
C22 C -0.23638(18) -0.54915(15) -0.49522(11) 0.0330(5) Uani 1 1 d . . .
H22A H -0.2066 -0.5764 -0.5333 0.049 Uiso 1 1 calc R . .
H22B H -0.1758 -0.4979 -0.4634 0.049 Uiso 1 1 calc R . .
H22C H -0.2949 -0.5235 -0.5115 0.049 Uiso 1 1 calc R . .
C23 C -0.3146(2) -0.66335(17) -0.28732(12) 0.0399(6) Uani 1 1 d . . .
H23A H -0.2352 -0.6363 -0.2659 0.060 Uiso 1 1 calc R . .
H23B H -0.3467 -0.7237 -0.2756 0.060 Uiso 1 1 calc R . .
H23C H -0.3547 -0.6187 -0.2715 0.060 Uiso 1 1 calc R . .
C24 C -0.02723(16) -0.36974(13) -0.13851(9) 0.0238(4) Uani 1 1 d . . .
C25 C 0.06060(17) -0.40262(14) -0.09684(10) 0.0276(5) Uani 1 1 d . . .
C26 C 0.00534(19) -0.50700(15) -0.09645(11) 0.0352(5) Uani 1 1 d . . .
H26A H 0.0608 -0.5308 -0.0741 0.053 Uiso 1 1 calc R . .
H26B H -0.0230 -0.5455 -0.1428 0.053 Uiso 1 1 calc R . .
H26C H -0.0570 -0.5111 -0.0722 0.053 Uiso 1 1 calc R . .
C27 C 0.09992(19) -0.34433(16) -0.02307(10) 0.0350(5) Uani 1 1 d . . .
H27A H 0.1510 -0.3707 0.0007 0.053 Uiso 1 1 calc R . .
H27B H 0.0348 -0.3474 -0.0014 0.053 Uiso 1 1 calc R . .
H27C H 0.1390 -0.2779 -0.0216 0.053 Uiso 1 1 calc R . .
C28 C 0.16447(17) -0.40023(17) -0.12849(11) 0.0378(5) Uani 1 1 d . . .
H28A H 0.2089 -0.4337 -0.1066 0.057 Uiso 1 1 calc R . .
H28B H 0.2100 -0.3340 -0.1225 0.057 Uiso 1 1 calc R . .
H28C H 0.1409 -0.4315 -0.1765 0.057 Uiso 1 1 calc R . .
C29 C -0.18234(16) -0.40990(14) -0.08002(10) 0.0271(4) Uani 1 1 d . . .
C30 C -0.25620(18) -0.49569(16) -0.07365(10) 0.0321(5) Uani 1 1 d . . .
C31 C -0.3020(2) -0.49621(18) -0.01557(12) 0.0409(6) Uani 1 1 d . . .
H31A H -0.3515 -0.5540 -0.0113 0.049 Uiso 1 1 calc R . .
C32 C -0.2773(2) -0.4152(2) 0.03566(12) 0.0485(7) Uani 1 1 d . . .
H32A H -0.3077 -0.4174 0.0752 0.058 Uiso 1 1 calc R . .
C33 C -0.2081(2) -0.33149(19) 0.02862(12) 0.0462(6) Uani 1 1 d . . .
H33A H -0.1921 -0.2752 0.0634 0.055 Uiso 1 1 calc R . .
C34 C -0.16068(18) -0.32701(15) -0.02849(11) 0.0346(5) Uani 1 1 d . . .
C35 C -0.2882(2) -0.58521(17) -0.12795(12) 0.0436(7) Uani 1 1 d . . .
H35A H -0.2221 -0.5910 -0.1465 0.065 Uiso 1 1 calc R . .
H35B H -0.3458 -0.5835 -0.1636 0.065 Uiso 1 1 calc R . .
H35C H -0.3177 -0.6399 -0.1094 0.065 Uiso 1 1 calc R . .
C36 C -0.0914(2) -0.23148(16) -0.03441(13) 0.0421(6) Uani 1 1 d . . .
H36A H -0.1265 -0.1832 -0.0176 0.063 Uiso 1 1 calc R . .
H36B H -0.0868 -0.2341 -0.0816 0.063 Uiso 1 1 calc R . .
H36C H -0.0159 -0.2148 -0.0078 0.063 Uiso 1 1 calc R . .
C37 C -0.28702(17) -0.20163(14) -0.15984(10) 0.0286(5) Uani 1 1 d . . .
C38 C -0.18026(17) -0.13355(14) -0.15859(10) 0.0274(5) Uani 1 1 d . . .
C39 C -0.11476(16) -0.14292(13) -0.20998(10) 0.0254(4) Uani 1 1 d . . .
C40 C -0.00458(17) -0.08542(13) -0.19733(11) 0.0290(5) Uani 1 1 d . . .
H40A H 0.0460 -0.1012 -0.2282 0.035 Uiso 1 1 calc R . .
C41 C 0.04127(19) -0.01257(15) -0.13825(12) 0.0363(6) Uani 1 1 d . . .
H41A H 0.1214 0.0275 -0.1304 0.044 Uiso 1 1 calc R . .
C42 C -0.0224(2) 0.00427(15) -0.09203(12) 0.0382(6) Uani 1 1 d . . .
H42A H 0.0083 0.0564 -0.0536 0.046 Uiso 1 1 calc R . .
C43 C -0.13426(19) -0.05509(15) -0.10035(11) 0.0336(5) Uani 1 1 d . . .
C44 C -0.1977(2) -0.04004(16) -0.04942(12) 0.0408(6) Uani 1 1 d . . .
H44A H -0.1689 0.0144 -0.0125 0.049 Uiso 1 1 calc R . .
C45 C -0.2991(2) -0.10346(18) -0.05361(12) 0.0440(6) Uani 1 1 d . . .
H45A H -0.3420 -0.0923 -0.0200 0.053 Uiso 1 1 calc R . .
C46 C -0.34202(19) -0.18565(17) -0.10698(12) 0.0375(6) Uani 1 1 d . . .
H46A H -0.4107 -0.2315 -0.1067 0.045 Uiso 1 1 calc R . .
C47 C -0.41886(15) -0.34711(14) -0.23893(9) 0.0248(4) Uani 1 1 d . . .
C48 C -0.52105(16) -0.31156(15) -0.25764(11) 0.0293(5) Uani 1 1 d . . .
C49 C -0.57924(17) -0.36007(16) -0.33103(11) 0.0329(5) Uani 1 1 d . . .
H49A H -0.6389 -0.3333 -0.3435 0.049 Uiso 1 1 calc R . .
H49B H -0.6116 -0.4286 -0.3360 0.049 Uiso 1 1 calc R . .
H49C H -0.5243 -0.3492 -0.3604 0.049 Uiso 1 1 calc R . .
C50 C -0.48164(18) -0.20397(15) -0.25293(12) 0.0342(5) Uani 1 1 d . . .
H50A H -0.5409 -0.1867 -0.2778 0.051 Uiso 1 1 calc R . .
H50B H -0.4140 -0.1880 -0.2723 0.051 Uiso 1 1 calc R . .
H50C H -0.4648 -0.1687 -0.2057 0.051 Uiso 1 1 calc R . .
C51 C -0.60952(17) -0.33183(16) -0.21351(11) 0.0343(5) Uani 1 1 d . . .
H51A H -0.6668 -0.3019 -0.2243 0.051 Uiso 1 1 calc R . .
H51B H -0.5736 -0.3058 -0.1661 0.051 Uiso 1 1 calc R . .
H51C H -0.6446 -0.4008 -0.2220 0.051 Uiso 1 1 calc R . .
C52 C -0.51183(16) -0.51720(14) -0.28022(11) 0.0274(5) Uani 1 1 d . . .
C53 C -0.56382(18) -0.54629(15) -0.22822(11) 0.0331(5) Uani 1 1 d . . .
C54 C -0.6570(2) -0.62740(18) -0.24412(14) 0.0452(7) Uani 1 1 d . . .
H54A H -0.6939 -0.6456 -0.2094 0.054 Uiso 1 1 calc R . .
C55 C -0.6970(2) -0.68196(18) -0.30936(15) 0.0486(7) Uani 1 1 d . . .
H55A H -0.7615 -0.7365 -0.3195 0.058 Uiso 1 1 calc R . .
C56 C -0.64240(19) -0.65639(17) -0.35965(13) 0.0411(6) Uani 1 1 d . . .
H56A H -0.6680 -0.6953 -0.4042 0.049 Uiso 1 1 calc R . .
C57 C -0.55039(17) -0.57455(15) -0.34641(11) 0.0318(5) Uani 1 1 d . . .
C58 C -0.5188(2) -0.49425(18) -0.15535(12) 0.0416(6) Uani 1 1 d . . .
H58A H -0.5185 -0.5405 -0.1283 0.062 Uiso 1 1 calc R . .
H58B H -0.5666 -0.4562 -0.1400 0.062 Uiso 1 1 calc R . .
H58C H -0.4423 -0.4522 -0.1505 0.062 Uiso 1 1 calc R . .
C59 C -0.49669(18) -0.54853(16) -0.40385(11) 0.0347(5) Uani 1 1 d . . .
H59A H -0.5081 -0.6064 -0.4390 0.052 Uiso 1 1 calc R . .
H59B H -0.4162 -0.5165 -0.3876 0.052 Uiso 1 1 calc R . .
H59C H -0.5309 -0.5058 -0.4223 0.052 Uiso 1 1 calc R . .
C60 C -0.17403(15) -0.16525(13) -0.32491(10) 0.0253(4) Uani 1 1 d . . .
C61 C -0.22669(16) -0.23166(14) -0.39572(10) 0.0271(5) Uani 1 1 d . . .
C62 C -0.14418(18) -0.22733(16) -0.44443(11) 0.0338(5) Uani 1 1 d . . .
H62A H -0.1800 -0.2752 -0.4868 0.051 Uiso 1 1 calc R . .
H62B H -0.0772 -0.2402 -0.4245 0.051 Uiso 1 1 calc R . .
H62C H -0.1226 -0.1639 -0.4531 0.051 Uiso 1 1 calc R . .
C63 C -0.32844(18) -0.20641(16) -0.42614(12) 0.0354(5) Uani 1 1 d . . .
H63A H -0.3676 -0.2542 -0.4680 0.053 Uiso 1 1 calc R . .
H63B H -0.3030 -0.1436 -0.4355 0.053 Uiso 1 1 calc R . .
H63C H -0.3795 -0.2053 -0.3943 0.053 Uiso 1 1 calc R . .
C64 C -0.26912(19) -0.33519(14) -0.39210(11) 0.0326(5) Uani 1 1 d . . .
H64A H -0.3082 -0.3753 -0.4368 0.049 Uiso 1 1 calc R . .
H64B H -0.3209 -0.3410 -0.3606 0.049 Uiso 1 1 calc R . .
H64C H -0.2055 -0.3558 -0.3767 0.049 Uiso 1 1 calc R . .
C65 C -0.13364(19) -0.01415(14) -0.35969(11) 0.0318(5) Uani 1 1 d . . .
C66 C -0.2116(2) 0.03330(16) -0.37551(12) 0.0410(6) Uani 1 1 d . . .
C67 C -0.1851(3) 0.09792(18) -0.41573(14) 0.0558(7) Uani 1 1 d . . .
H67A H -0.2372 0.1299 -0.4268 0.067 Uiso 1 1 calc R . .
C68 C -0.0875(3) 0.11659(19) -0.43960(15) 0.0609(9) Uani 1 1 d . . .
H68A H -0.0732 0.1594 -0.4677 0.073 Uiso 1 1 calc R . .
C69 C -0.0096(3) 0.07243(18) -0.42235(14) 0.0526(8) Uani 1 1 d . . .
H69A H 0.0591 0.0859 -0.4382 0.063 Uiso 1 1 calc R . .
C70 C -0.0307(2) 0.00801(16) -0.38182(12) 0.0402(6) Uani 1 1 d . . .
C71 C -0.3208(2) 0.01595(18) -0.35128(13) 0.0484(6) Uani 1 1 d . . .
H71A H -0.3830 -0.0082 -0.3900 0.073 Uiso 1 1 calc R . .
H71B H -0.3242 0.0757 -0.3237 0.073 Uiso 1 1 calc R . .
H71C H -0.3264 -0.0310 -0.3243 0.073 Uiso 1 1 calc R . .
C72 C 0.0613(2) -0.03208(19) -0.36092(14) 0.0482(7) Uani 1 1 d . . .
H72A H 0.0282 -0.0977 -0.3580 0.072 Uiso 1 1 calc R . .
H72B H 0.1055 0.0067 -0.3170 0.072 Uiso 1 1 calc R . .
H72C H 0.1101 -0.0313 -0.3942 0.072 Uiso 1 1 calc R . .
C73 C 0.0806(3) 0.1873(2) -0.23081(17) 0.0669(10) Uani 1 1 d . . .
H73A H 0.1273 0.2506 -0.2041 0.100 Uiso 1 1 calc R . .
H73B H 0.0549 0.1909 -0.2766 0.100 Uiso 1 1 calc R . .
H73C H 0.1245 0.1429 -0.2323 0.100 Uiso 1 1 calc R . .
C74 C -0.0753(3) 0.21921(19) -0.1928(2) 0.0808(12) Uani 1 1 d . . .
H74A H -0.1079 0.2250 -0.2372 0.097 Uiso 1 1 calc R . .
H74B H -0.0258 0.2829 -0.1668 0.097 Uiso 1 1 calc R . .
C75 C -0.1652(3) 0.18432(19) -0.15696(19) 0.0701(10) Uani 1 1 d . . .
H75A H -0.1332 0.1907 -0.1095 0.084 Uiso 1 1 calc R . .
H75B H -0.2179 0.2221 -0.1578 0.084 Uiso 1 1 calc R . .
C76 C -0.3255(2) 0.0532(2) -0.16830(18) 0.0635(9) Uani 1 1 d . . .
H76A H -0.3749 0.0904 -0.1787 0.095 Uiso 1 1 calc R . .
H76B H -0.3119 0.0583 -0.1198 0.095 Uiso 1 1 calc R . .
H76C H -0.3610 -0.0137 -0.1924 0.095 Uiso 1 1 calc R . .
O1S O -0.5245(3) 0.1672(3) -0.13993(16) 0.1780(18) Uani 1 1 d DU . .
C1S C -0.6127(4) 0.1667(5) -0.18880(19) 0.211(3) Uani 1 1 d DU . .
H1SA H -0.6166 0.2322 -0.1851 0.253 Uiso 1 1 calc R . .
H1SB H -0.6851 0.1264 -0.1824 0.253 Uiso 1 1 calc R . .
C2S C -0.5893(5) 0.1269(4) -0.2578(2) 0.145(2) Uani 1 1 d DU . .
H2SA H -0.6603 0.0890 -0.2883 0.217 Uiso 1 1 calc R . .
H2SB H -0.5413 0.0865 -0.2533 0.217 Uiso 1 1 calc R . .
H2SC H -0.5514 0.1796 -0.2761 0.217 Uiso 1 1 calc R . .
C3S C -0.5253(4) 0.2070(4) -0.07082(18) 0.166(2) Uani 1 1 d DU . .
H3SA H -0.6031 0.1902 -0.0629 0.199 Uiso 1 1 calc R . .
H3SB H -0.4944 0.2773 -0.0602 0.199 Uiso 1 1 calc R . .
C4S C -0.4543(5) 0.1678(5) -0.0256(3) 0.246(4) Uani 1 1 d DU . .
H4SA H -0.4504 0.1980 0.0216 0.369 Uiso 1 1 calc R . .
H4SB H -0.3784 0.1815 -0.0355 0.369 Uiso 1 1 calc R . .
H4SC H -0.4884 0.0988 -0.0340 0.369 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
Nd1 N5 2.4596(18) . ?
Nd1 N1 2.4733(18) . ?
Nd1 N2 2.4974(16) . ?
Nd1 N4 2.5563(17) . ?
Nd1 N6 2.5823(16) . ?
Nd1 N3 2.6260(16) . ?
Nd1 N7 2.6320(16) . ?
Nd1 C24 2.9869(19) . ?
Nd1 C47 2.995(2) . ?
Nd1 C11 2.9985(19) . ?
Li1 O1 1.996(4) . ?
Li1 O2 1.997(5) . ?
Li1 N8 2.002(4) . ?
Li1 C40 2.510(5) . ?
Li1 C39 2.555(4) . ?
Li1 C41 2.712(5) . ?
Li1 C65 2.747(5) . ?
O1 C74 1.406(4) . ?
O1 C73 1.410(4) . ?
O2 C75 1.393(3) . ?
O2 C76 1.427(4) . ?
N1 C11 1.327(2) . ?
N1 C1 1.388(2) . ?
N2 C24 1.320(3) . ?
N2 C3 1.398(3) . ?
N3 C11 1.342(2) . ?
N3 C16 1.419(2) . ?
N4 C24 1.356(2) . ?
N4 C29 1.418(3) . ?
N5 C47 1.332(2) . ?
N5 C37 1.382(2) . ?
N6 C60 1.348(3) . ?
N6 C39 1.433(2) . ?
N7 C47 1.344(3) . ?
N7 C52 1.408(2) . ?
N8 C60 1.335(3) . ?
N8 C65 1.422(3) . ?
C1 C10 1.384(3) . ?
C1 C2 1.447(3) . ?
C2 C3 1.432(3) . ?
C2 C7 1.436(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.361(4) . ?
C6 C7 1.423(3) . ?
C7 C8 1.418(3) . ?
C8 C9 1.367(3) . ?
C9 C10 1.395(3) . ?
C11 C12 1.573(3) . ?
C12 C13 1.532(3) . ?
C12 C14 1.537(3) . ?
C12 C15 1.541(3) . ?
C16 C21 1.405(3) . ?
C16 C17 1.408(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.505(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.377(3) . ?
C20 C21 1.398(3) . ?
C21 C23 1.495(3) . ?
C24 C25 1.569(3) . ?
C25 C28 1.534(3) . ?
C25 C26 1.538(3) . ?
C25 C27 1.543(3) . ?
C29 C34 1.405(3) . ?
C29 C30 1.413(3) . ?
C30 C31 1.398(3) . ?
C30 C35 1.491(3) . ?
C31 C32 1.378(3) . ?
C32 C33 1.369(4) . ?
C33 C34 1.396(3) . ?
C34 C36 1.503(3) . ?
C37 C46 1.384(3) . ?
C37 C38 1.447(3) . ?
C38 C39 1.435(3) . ?
C38 C43 1.436(3) . ?
C39 C40 1.383(3) . ?
C40 C41 1.403(3) . ?
C41 C42 1.354(4) . ?
C42 C43 1.418(3) . ?
C43 C44 1.421(3) . ?
C44 C45 1.352(3) . ?
C45 C46 1.406(3) . ?
C47 C48 1.565(3) . ?
C48 C51 1.535(3) . ?
C48 C49 1.537(3) . ?
C48 C50 1.539(3) . ?
C52 C57 1.409(3) . ?
C52 C53 1.411(3) . ?
C53 C54 1.392(3) . ?
C53 C58 1.509(3) . ?
C54 C55 1.382(4) . ?
C55 C56 1.380(4) . ?
C56 C57 1.394(3) . ?
C57 C59 1.507(3) . ?
C60 C61 1.546(3) . ?
C61 C64 1.525(3) . ?
C61 C62 1.536(3) . ?
C61 C63 1.537(3) . ?
C65 C70 1.409(4) . ?
C65 C66 1.412(3) . ?
C66 C67 1.404(4) . ?
C66 C71 1.501(4) . ?
C67 C68 1.365(5) . ?
C68 C69 1.383(5) . ?
C69 C70 1.400(4) . ?
C70 C72 1.509(4) . ?
C74 C75 1.469(5) . ?
O1S C1S 1.407(4) . ?
O1S C3S 1.438(4) . ?
C1S C2S 1.532(4) . ?
C3S C4S 1.530(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Nd1 N1 153.43(6) . . ?
N5 Nd1 N2 111.40(5) . . ?
N1 Nd1 N2 65.07(6) . . ?
N5 Nd1 N4 89.33(6) . . ?
N1 Nd1 N4 105.57(6) . . ?
N2 Nd1 N4 52.16(5) . . ?
N5 Nd1 N6 65.99(6) . . ?
N1 Nd1 N6 87.44(6) . . ?
N2 Nd1 N6 88.03(5) . . ?
N4 Nd1 N6 122.17(5) . . ?
N5 Nd1 N3 144.26(5) . . ?
N1 Nd1 N3 51.21(5) . . ?
N2 Nd1 N3 103.92(5) . . ?
N4 Nd1 N3 108.79(5) . . ?
N6 Nd1 N3 121.78(5) . . ?
N5 Nd1 N7 51.54(5) . . ?
N1 Nd1 N7 142.66(5) . . ?
N2 Nd1 N7 149.29(6) . . ?
N4 Nd1 N7 98.79(5) . . ?
N6 Nd1 N7 103.13(5) . . ?
N3 Nd1 N7 94.40(5) . . ?
N5 Nd1 C24 105.50(6) . . ?
N1 Nd1 C24 82.03(6) . . ?
N2 Nd1 C24 25.93(5) . . ?
N4 Nd1 C24 26.91(5) . . ?
N6 Nd1 C24 108.99(5) . . ?
N3 Nd1 C24 103.85(5) . . ?
N7 Nd1 C24 125.69(5) . . ?
N5 Nd1 C47 25.96(5) . . ?
N1 Nd1 C47 154.60(6) . . ?
N2 Nd1 C47 135.84(5) . . ?
N4 Nd1 C47 99.78(5) . . ?
N6 Nd1 C47 80.33(5) . . ?
N3 Nd1 C47 118.46(5) . . ?
N7 Nd1 C47 26.64(5) . . ?
C24 Nd1 C47 122.97(5) . . ?
N5 Nd1 C11 166.62(5) . . ?
N1 Nd1 C11 25.85(5) . . ?
N2 Nd1 C11 80.31(5) . . ?
N4 Nd1 C11 103.34(5) . . ?
N6 Nd1 C11 109.40(5) . . ?
N3 Nd1 C11 26.56(5) . . ?
N7 Nd1 C11 120.91(5) . . ?
C24 Nd1 C11 87.86(5) . . ?
C47 Nd1 C11 143.69(5) . . ?
O1 Li1 O2 81.83(16) . . ?
O1 Li1 N8 124.1(2) . . ?
O2 Li1 N8 124.0(2) . . ?
O1 Li1 C40 108.77(18) . . ?
O2 Li1 C40 143.9(2) . . ?
N8 Li1 C40 79.39(15) . . ?
O1 Li1 C39 139.8(2) . . ?
O2 Li1 C39 125.1(2) . . ?
N8 Li1 C39 68.84(13) . . ?
C40 Li1 C39 31.67(8) . . ?
O1 Li1 C41 86.29(15) . . ?
O2 Li1 C41 121.89(19) . . ?
N8 Li1 C41 109.59(18) . . ?
C40 Li1 C41 30.86(8) . . ?
C39 Li1 C41 54.89(10) . . ?
O1 Li1 C65 96.72(17) . . ?
O2 Li1 C65 113.42(19) . . ?
N8 Li1 C65 29.94(9) . . ?
C40 Li1 C65 99.78(15) . . ?
C39 Li1 C65 97.64(13) . . ?
C41 Li1 C65 124.41(17) . . ?
C74 O1 C73 112.7(2) . . ?
C74 O1 Li1 109.6(2) . . ?
C73 O1 Li1 126.1(2) . . ?
C75 O2 C76 113.4(2) . . ?
C75 O2 Li1 111.3(2) . . ?
C76 O2 Li1 130.4(2) . . ?
C11 N1 C1 130.21(18) . . ?
C11 N1 Nd1 99.77(12) . . ?
C1 N1 Nd1 129.87(13) . . ?
C24 N2 C3 130.88(17) . . ?
C24 N2 Nd1 98.22(11) . . ?
C3 N2 Nd1 130.85(13) . . ?
C11 N3 C16 124.69(17) . . ?
C11 N3 Nd1 92.40(11) . . ?
C16 N3 Nd1 142.85(13) . . ?
C24 N4 C29 122.44(16) . . ?
C24 N4 Nd1 94.53(12) . . ?
C29 N4 Nd1 138.33(13) . . ?
C47 N5 C37 131.52(18) . . ?
C47 N5 Nd1 100.07(12) . . ?
C37 N5 Nd1 128.34(13) . . ?
C60 N6 C39 113.82(15) . . ?
C60 N6 Nd1 140.08(12) . . ?
C39 N6 Nd1 106.07(12) . . ?
C47 N7 C52 123.78(17) . . ?
C47 N7 Nd1 91.92(11) . . ?
C52 N7 Nd1 144.21(13) . . ?
C60 N8 C65 126.93(17) . . ?
C60 N8 Li1 127.44(19) . . ?
C65 N8 Li1 105.42(17) . . ?
C10 C1 N1 119.75(17) . . ?
C10 C1 C2 119.24(18) . . ?
N1 C1 C2 120.45(19) . . ?
C3 C2 C7 118.33(17) . . ?
C3 C2 C1 124.00(17) . . ?
C7 C2 C1 117.67(19) . . ?
C4 C3 N2 119.8(2) . . ?
C4 C3 C2 118.97(18) . . ?
N2 C3 C2 120.40(16) . . ?
C3 C4 C5 122.2(2) . . ?
C6 C5 C4 120.4(2) . . ?
C5 C6 C7 120.3(2) . . ?
C8 C7 C6 119.99(19) . . ?
C8 C7 C2 120.22(18) . . ?
C6 C7 C2 119.8(2) . . ?
C9 C8 C7 120.39(19) . . ?
C8 C9 C10 120.4(2) . . ?
C1 C10 C9 122.07(19) . . ?
N1 C11 N3 111.69(17) . . ?
N1 C11 C12 123.93(16) . . ?
N3 C11 C12 123.44(16) . . ?
N1 C11 Nd1 54.38(10) . . ?
N3 C11 Nd1 61.05(10) . . ?
C12 C11 Nd1 152.97(13) . . ?
C13 C12 C14 108.71(17) . . ?
C13 C12 C15 106.53(17) . . ?
C14 C12 C15 106.92(17) . . ?
C13 C12 C11 107.58(17) . . ?
C14 C12 C11 114.00(17) . . ?
C15 C12 C11 112.80(15) . . ?
C21 C16 C17 118.61(17) . . ?
C21 C16 N3 119.56(18) . . ?
C17 C16 N3 121.18(18) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 C22 118.03(19) . . ?
C16 C17 C22 122.57(17) . . ?
C19 C18 C17 121.9(2) . . ?
C20 C19 C18 118.85(19) . . ?
C19 C20 C21 121.1(2) . . ?
C20 C21 C16 120.1(2) . . ?
C20 C21 C23 119.6(2) . . ?
C16 C21 C23 120.27(17) . . ?
N2 C24 N4 112.30(17) . . ?
N2 C24 C25 125.06(18) . . ?
N4 C24 C25 121.76(17) . . ?
N2 C24 Nd1 55.84(10) . . ?
N4 C24 Nd1 58.56(10) . . ?
C25 C24 Nd1 157.83(12) . . ?
C28 C25 C26 106.46(18) . . ?
C28 C25 C27 108.30(16) . . ?
C26 C25 C27 107.58(17) . . ?
C28 C25 C24 112.52(17) . . ?
C26 C25 C24 108.04(15) . . ?
C27 C25 C24 113.58(17) . . ?
C34 C29 C30 118.5(2) . . ?
C34 C29 N4 119.52(18) . . ?
C30 C29 N4 121.70(17) . . ?
C31 C30 C29 119.20(19) . . ?
C31 C30 C35 119.2(2) . . ?
C29 C30 C35 121.6(2) . . ?
C32 C31 C30 121.8(2) . . ?
C33 C32 C31 119.0(2) . . ?
C32 C33 C34 121.5(2) . . ?
C33 C34 C29 120.0(2) . . ?
C33 C34 C36 118.4(2) . . ?
C29 C34 C36 121.6(2) . . ?
N5 C37 C46 121.58(19) . . ?
N5 C37 C38 118.19(18) . . ?
C46 C37 C38 118.84(18) . . ?
C39 C38 C43 118.22(18) . . ?
C39 C38 C37 123.98(17) . . ?
C43 C38 C37 117.68(19) . . ?
C40 C39 N6 118.95(19) . . ?
C40 C39 C38 118.92(17) . . ?
N6 C39 C38 122.11(16) . . ?
C40 C39 Li1 72.35(15) . . ?
N6 C39 Li1 107.26(15) . . ?
C38 C39 Li1 88.40(15) . . ?
C39 C40 C41 121.6(2) . . ?
C39 C40 Li1 75.98(15) . . ?
C41 C40 Li1 82.57(16) . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 Li1 84.29(17) . . ?
C40 C41 Li1 66.57(14) . . ?
C41 C42 C43 120.68(19) . . ?
C42 C43 C44 119.98(19) . . ?
C42 C43 C38 119.4(2) . . ?
C44 C43 C38 120.5(2) . . ?
C45 C44 C43 119.8(2) . . ?
C44 C45 C46 120.9(2) . . ?
C37 C46 C45 121.8(2) . . ?
N5 C47 N7 112.09(18) . . ?
N5 C47 C48 123.23(17) . . ?
N7 C47 C48 123.80(16) . . ?
N5 C47 Nd1 53.96(10) . . ?
N7 C47 Nd1 61.44(10) . . ?
C48 C47 Nd1 154.06(14) . . ?
C51 C48 C49 107.66(16) . . ?
C51 C48 C50 108.71(18) . . ?
C49 C48 C50 106.11(18) . . ?
C51 C48 C47 113.39(18) . . ?
C49 C48 C47 110.01(17) . . ?
C50 C48 C47 110.65(16) . . ?
N7 C52 C57 121.60(19) . . ?
N7 C52 C53 118.93(18) . . ?
C57 C52 C53 119.24(18) . . ?
C54 C53 C52 119.3(2) . . ?
C54 C53 C58 118.7(2) . . ?
C52 C53 C58 121.97(18) . . ?
C55 C54 C53 121.4(2) . . ?
C56 C55 C54 119.3(2) . . ?
C55 C56 C57 121.3(2) . . ?
C56 C57 C52 119.3(2) . . ?
C56 C57 C59 118.9(2) . . ?
C52 C57 C59 121.77(18) . . ?
N8 C60 N6 120.79(17) . . ?
N8 C60 C61 122.59(18) . . ?
N6 C60 C61 116.43(16) . . ?
C64 C61 C62 106.71(18) . . ?
C64 C61 C63 106.97(17) . . ?
C62 C61 C63 108.83(18) . . ?
C64 C61 C60 110.79(17) . . ?
C62 C61 C60 113.32(16) . . ?
C63 C61 C60 109.97(17) . . ?
C70 C65 C66 119.3(2) . . ?
C70 C65 N8 119.7(2) . . ?
C66 C65 N8 120.1(2) . . ?
C70 C65 Li1 114.94(17) . . ?
C66 C65 Li1 100.02(17) . . ?
N8 C65 Li1 44.63(12) . . ?
C67 C66 C65 118.2(2) . . ?
C67 C66 C71 119.8(2) . . ?
C65 C66 C71 122.1(2) . . ?
C68 C67 C66 122.6(3) . . ?
C67 C68 C69 119.2(3) . . ?
C68 C69 C70 120.8(3) . . ?
C69 C70 C65 119.8(3) . . ?
C69 C70 C72 117.9(3) . . ?
C65 C70 C72 122.3(2) . . ?
O1 C74 C75 109.2(3) . . ?
O2 C75 C74 108.3(3) . . ?
C1S O1S C3S 117.5(4) . . ?
O1S C1S C2S 107.5(4) . . ?
O1S C3S C4S 109.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.097
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 1022273'
#######################################################################
#
#                 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
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data_ndamsime3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H68 N5 Nd O Si2'
_chemical_formula_weight         907.47

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'
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)/c

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

_cell_length_a                   23.9499(16)
_cell_length_b                   19.4258(13)
_cell_length_c                   21.8709(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.8780(10)
_cell_angle_gamma                90.00
_cell_volume                     9076.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3800
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_T_max  0.7642
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69897
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15735
_reflns_number_gt                13878
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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.
 
 DFIX, ISOR, DELU and EADP instructions were used for restrain geometry of
 disordering THF molecule, SiMe3-group and Ar-fragment of amidinate ligand and
 U-parameters of C and O atoms:

 DFIX 1.54  0.005 C43B C44B C44B C45B C45B C46B
 DFIX 1.54  0.005 C43B C44' C44' C45' C45' C46B
 DFIX 1.85  0.005 SI1A C37A SI1A C38A SI1A C39A
 DFIX 1.85  0.005 SI1A C37' SI1A C38' SI1A C39'
 ISOR 0.005 0.001 C16A C17A C18A C19A C20A C21A C22A C23A
 ISOR 0.005 0.001 C16' C17' C18' C19' C20' C21' C22' C23'
 ISOR 0.005 0.001 C37A C38A C39A
 ISOR 0.005 0.001 C37' C38' C39'
 ISOR 0.005 0.001 C41A C42A
 DELU 0.001 0.001 SI1A C37A SI1A C38A SI1A C39A
 DELU 0.001 0.001 SI1A C37' SI1A C38' SI1A C39'
 DELU 0.001 0.001 SI2A C41A SI2A C42A
 EADP             C16A C16'
 EADP             C17A C17'
 EADP             C18A C18'
 EADP             C19A C19'
 EADP             C20A C20'
 EADP             C21A C21'
 EADP             C22A C22'
 EADP             C23A C23'
 EADP             C37A C37'
 EADP             C38A C38'
 EADP             C39A C39'
 EADP             C44B C44'
 EADP             C45B C45'

 Also DAMP instruction was used (1000).
;

_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)+(0.0002P)²+151.0440P] 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         15735
_refine_ls_number_parameters     1007
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.153
_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
Nd1A Nd 0.592739(12) 0.248851(15) 0.909127(13) 0.01879(7) Uani 1 1 d . A .
Nd1B Nd 0.088611(12) 0.260955(15) 0.686947(13) 0.01968(7) Uani 1 1 d . . .
Si1A Si 0.51202(7) 0.33597(9) 0.75066(8) 0.0437(3) Uani 1 1 d DU . .
Si2A Si 0.47639(8) 0.18986(10) 0.75732(9) 0.0366(4) Uani 1 1 d U . .
Si1B Si -0.00536(8) 0.37225(10) 0.73141(9) 0.0376(5) Uani 1 1 d . . .
Si2B Si -0.01196(8) 0.22180(10) 0.75581(10) 0.0412(5) Uani 1 1 d . . .
N1A N 0.66612(19) 0.1741(2) 0.8948(2) 0.0217(11) Uani 1 1 d . . .
N2A N 0.6891(2) 0.3081(2) 0.9338(2) 0.0278(12) Uani 1 1 d . . .
N3A N 0.64053(19) 0.1396(2) 0.9743(2) 0.0220(11) Uani 1 1 d . . .
N4A N 0.6324(2) 0.3614(2) 0.9766(2) 0.0240(11) Uani 1 1 d . . .
N5A N 0.5169(2) 0.2625(3) 0.7960(2) 0.0302(12) Uani 1 1 d . A .
N1B N 0.1585(2) 0.1815(3) 0.7711(2) 0.0297(12) Uani 1 1 d . . .
N2B N 0.1817(2) 0.3184(2) 0.7743(2) 0.0279(12) Uani 1 1 d . . .
N3B N 0.1331(2) 0.1472(2) 0.6648(2) 0.0241(11) Uani 1 1 d . . .
N4B N 0.1359(2) 0.3706(2) 0.6746(2) 0.0224(11) Uani 1 1 d . . .
N5B N 0.0113(2) 0.2877(3) 0.7217(2) 0.0333(13) Uani 1 1 d . . .
O1A O 0.51246(16) 0.2374(2) 0.95214(19) 0.0269(9) Uani 1 1 d . . .
O1B O 0.00219(17) 0.2348(2) 0.56795(19) 0.0308(11) Uani 1 1 d . D .
C1A C 0.6982(2) 0.1866(3) 0.8556(3) 0.0275(13) Uani 1 1 d . B .
C2A C 0.6950(3) 0.1386(3) 0.8079(3) 0.0323(15) Uani 1 1 d . . .
H2AA H 0.6707 0.0982 0.8015 0.039 Uiso 1 1 calc R B .
C3A C 0.7269(3) 0.1482(4) 0.7684(3) 0.0393(17) Uani 1 1 d . B .
H3AA H 0.7262 0.1131 0.7379 0.047 Uiso 1 1 calc R . .
C4A C 0.7588(3) 0.2073(4) 0.7734(3) 0.0379(16) Uani 1 1 d . . .
H4AA H 0.7827 0.2117 0.7488 0.045 Uiso 1 1 calc R B .
C5A C 0.7571(2) 0.2621(3) 0.8146(3) 0.0312(15) Uani 1 1 d . B .
C6A C 0.7853(3) 0.3265(4) 0.8142(3) 0.0391(17) Uani 1 1 d . . .
H6AA H 0.8081 0.3317 0.7885 0.047 Uiso 1 1 calc R B .
C7A C 0.7797(3) 0.3804(4) 0.8502(3) 0.0404(18) Uani 1 1 d . B .
H7AA H 0.7977 0.4235 0.8483 0.048 Uiso 1 1 calc R . .
C8A C 0.7485(3) 0.3740(3) 0.8893(3) 0.0348(16) Uani 1 1 d . . .
H8AA H 0.7441 0.4133 0.9127 0.042 Uiso 1 1 calc R B .
C9A C 0.7231(2) 0.3120(3) 0.8957(3) 0.0290(14) Uani 1 1 d . B .
C10A C 0.7265(2) 0.2525(3) 0.8577(3) 0.0259(13) Uani 1 1 d . . .
C11A C 0.6819(2) 0.1332(3) 0.9497(2) 0.0207(12) Uani 1 1 d . A .
C12A C 0.7433(3) 0.0908(3) 0.9823(3) 0.0295(14) Uani 1 1 d . . .
C13A C 0.7545(3) 0.0545(4) 1.0482(3) 0.0356(16) Uani 1 1 d . A .
H13A H 0.7526 0.0881 1.0806 0.053 Uiso 1 1 calc R . .
H13B H 0.7959 0.0327 1.0681 0.053 Uiso 1 1 calc R . .
H13C H 0.7223 0.0193 1.0383 0.053 Uiso 1 1 calc R . .
C14A C 0.7464(3) 0.0357(4) 0.9331(3) 0.0485(19) Uani 1 1 d . A .
H14A H 0.7101 0.0051 0.9185 0.073 Uiso 1 1 calc R . .
H14B H 0.7850 0.0089 0.9567 0.073 Uiso 1 1 calc R . .
H14C H 0.7461 0.0583 0.8928 0.073 Uiso 1 1 calc R . .
C15A C 0.7979(3) 0.1426(4) 1.0007(4) 0.054(2) Uani 1 1 d . A .
H15A H 0.7949 0.1788 1.0302 0.081 Uiso 1 1 calc R . .
H15B H 0.7953 0.1632 0.9586 0.081 Uiso 1 1 calc R . .
H15C H 0.8379 0.1184 1.0249 0.081 Uiso 1 1 calc R . .
C16A C 0.6369(3) 0.0991(3) 1.0293(3) 0.0244(13) Uani 0.50 1 d PGU A 1
C17A C 0.6021(3) 0.0387(3) 1.0129(3) 0.0287(17) Uani 0.50 1 d PGU A 1
C18A C 0.5866(4) 0.0081(4) 1.0607(4) 0.0376(18) Uani 0.50 1 d PGU A 1
H18A H 0.5628 -0.0332 1.0495 0.045 Uiso 0.50 1 calc PR A 1
C19A C 0.6061(4) 0.0379(5) 1.1249(4) 0.0417(19) Uani 0.50 1 d PGU A 1
H19A H 0.5955 0.0170 1.1575 0.050 Uiso 0.50 1 calc PR A 1
C20A C 0.6409(4) 0.0983(4) 1.1413(3) 0.0375(18) Uani 0.50 1 d PGU A 1
H20A H 0.6542 0.1187 1.1851 0.045 Uiso 0.50 1 calc PR A 1
C21A C 0.6564(3) 0.1289(3) 1.0935(3) 0.0243(15) Uani 0.50 1 d PGU A 1
C22A C 0.5851(6) 0.0005(8) 0.9484(7) 0.0448(6) Uani 0.50 1 d PU A 1
H22A H 0.5816 0.0327 0.9123 0.067 Uiso 0.50 1 calc PR A 1
H22B H 0.5449 -0.0229 0.9346 0.067 Uiso 0.50 1 calc PR A 1
H22C H 0.6176 -0.0337 0.9555 0.067 Uiso 0.50 1 calc PR A 1
C23A C 0.7010(6) 0.1912(7) 1.1144(7) 0.0380(6) Uani 0.50 1 d PU A 1
H23A H 0.7442 0.1750 1.1317 0.057 Uiso 0.50 1 calc PR A 1
H23B H 0.6966 0.2173 1.1504 0.057 Uiso 0.50 1 calc PR A 1
H23C H 0.6905 0.2209 1.0745 0.057 Uiso 0.50 1 calc PR A 1
C16' C 0.6289(3) 0.0934(3) 1.0165(3) 0.0244(13) Uani 0.50 1 d PGU A 2
C17' C 0.5966(3) 0.0332(3) 0.9866(3) 0.0287(17) Uani 0.50 1 d PGU A 2
C18' C 0.5760(4) -0.0097(3) 1.0231(5) 0.0376(18) Uani 0.50 1 d PGU A 2
H18C H 0.5540 -0.0508 1.0027 0.045 Uiso 0.50 1 calc PR A 2
C19' C 0.5877(4) 0.0075(4) 1.0895(5) 0.0417(19) Uani 0.50 1 d PGU A 2
H19C H 0.5736 -0.0218 1.1144 0.050 Uiso 0.50 1 calc PR A 2
C20' C 0.6199(4) 0.0677(5) 1.1194(3) 0.0375(18) Uani 0.50 1 d PGU A 2
H20C H 0.6278 0.0794 1.1648 0.045 Uiso 0.50 1 calc PR A 2
C21' C 0.6405(3) 0.1106(3) 1.0829(3) 0.0243(15) Uani 0.50 1 d PGU A 2
C22' C 0.5877(6) 0.0073(8) 0.9160(7) 0.0448(6) Uani 0.50 1 d PU A 2
H22G H 0.5931 0.0458 0.8902 0.067 Uiso 0.50 1 calc PR A 2
H22H H 0.5456 -0.0119 0.8906 0.067 Uiso 0.50 1 calc PR A 2
H22I H 0.6189 -0.0283 0.9225 0.067 Uiso 0.50 1 calc PR A 2
C23' C 0.6833(6) 0.1747(7) 1.1173(7) 0.0380(6) Uani 0.50 1 d PU A 2
H23G H 0.6583 0.2111 1.1240 0.057 Uiso 0.50 1 calc PR A 2
H23H H 0.7009 0.1917 1.0875 0.057 Uiso 0.50 1 calc PR A 2
H23I H 0.7173 0.1613 1.1617 0.057 Uiso 0.50 1 calc PR A 2
C24A C 0.6886(2) 0.3538(3) 0.9805(3) 0.0251(13) Uani 1 1 d . A .
C25A C 0.7504(3) 0.3824(3) 1.0421(3) 0.0325(16) Uani 1 1 d . . .
C26A C 0.7571(3) 0.4612(3) 1.0427(4) 0.043(2) Uani 1 1 d . A .
H26A H 0.7984 0.4745 1.0787 0.065 Uiso 1 1 calc R . .
H26B H 0.7245 0.4825 1.0518 0.065 Uiso 1 1 calc R . .
H26C H 0.7527 0.4767 0.9981 0.065 Uiso 1 1 calc R . .
C27A C 0.8097(3) 0.3502(3) 1.0449(3) 0.0317(16) Uani 1 1 d . A .
H27A H 0.8440 0.3549 1.0913 0.048 Uiso 1 1 calc R . .
H27B H 0.8209 0.3739 1.0124 0.048 Uiso 1 1 calc R . .
H27C H 0.8023 0.3014 1.0328 0.048 Uiso 1 1 calc R . .
C28A C 0.7485(3) 0.3630(4) 1.1089(3) 0.0411(19) Uani 1 1 d . A .
H28A H 0.7876 0.3773 1.1479 0.062 Uiso 1 1 calc R . .
H28B H 0.7434 0.3131 1.1104 0.062 Uiso 1 1 calc R . .
H28C H 0.7131 0.3863 1.1111 0.062 Uiso 1 1 calc R . .
C29A C 0.61155(13) 0.41252(15) 1.01011(16) 0.0293(15) Uani 1 1 d G A .
C30A C 0.60420(17) 0.47967(17) 0.98574(18) 0.0367(18) Uani 1 1 d G . .
C31A C 0.5849(2) 0.53095(15) 1.0163(2) 0.048(2) Uani 1 1 d G A .
H31A H 0.5799 0.5768 0.9997 0.058 Uiso 1 1 calc R . .
C32A C 0.5730(2) 0.5151(2) 1.0713(3) 0.050(2) Uani 1 1 d G . .
H32A H 0.5598 0.5501 1.0921 0.060 Uiso 1 1 calc R A .
C33A C 0.5803(2) 0.4479(2) 1.0956(2) 0.0452(19) Uani 1 1 d G A .
H33A H 0.5721 0.4371 1.1332 0.054 Uiso 1 1 calc R . .
C34A C 0.59959(17) 0.39664(17) 1.06505(18) 0.0334(16) Uani 1 1 d G . .
C35A C 0.6081(3) 0.4983(3) 0.9214(4) 0.044(2) Uani 1 1 d . A .
H35A H 0.6127 0.5483 0.9196 0.065 Uiso 1 1 calc R . .
H35B H 0.5698 0.4834 0.8816 0.065 Uiso 1 1 calc R . .
H35C H 0.6444 0.4754 0.9209 0.065 Uiso 1 1 calc R . .
C36A C 0.6023(3) 0.3244(3) 1.0908(3) 0.0384(17) Uani 1 1 d . A .
H36A H 0.6066 0.2920 1.0589 0.058 Uiso 1 1 calc R . .
H36B H 0.5638 0.3144 1.0943 0.058 Uiso 1 1 calc R . .
H36C H 0.6383 0.3198 1.1361 0.058 Uiso 1 1 calc R . .
C37A C 0.5043(4) 0.3135(7) 0.6647(2) 0.0469(4) Uani 0.50 1 d PDU B 1
H37A H 0.4613 0.2986 0.6351 0.070 Uiso 0.50 1 calc PR B 1
H37B H 0.5333 0.2761 0.6691 0.070 Uiso 0.50 1 calc PR B 1
H37C H 0.5141 0.3539 0.6445 0.070 Uiso 0.50 1 calc PR B 1
C38A C 0.4460(2) 0.3924(4) 0.7396(6) 0.0488(3) Uani 0.50 1 d PDU B 1
H38A H 0.4480 0.4023 0.7845 0.073 Uiso 0.50 1 calc PR B 1
H38B H 0.4064 0.3693 0.7105 0.073 Uiso 0.50 1 calc PR B 1
H38C H 0.4486 0.4356 0.7179 0.073 Uiso 0.50 1 calc PR B 1
C39A C 0.5880(2) 0.3820(5) 0.7872(7) 0.0471(4) Uani 0.50 1 d PDU B 1
H39A H 0.6207 0.3512 0.7879 0.071 Uiso 0.50 1 calc PR B 1
H39B H 0.5987 0.3968 0.8341 0.071 Uiso 0.50 1 calc PR B 1
H39C H 0.5848 0.4225 0.7590 0.071 Uiso 0.50 1 calc PR B 1
C37' C 0.4813(6) 0.3276(8) 0.6565(2) 0.0469(4) Uani 0.50 1 d PDU B 2
H37G H 0.4359 0.3213 0.6354 0.070 Uiso 0.50 1 calc PR B 2
H37H H 0.5007 0.2877 0.6462 0.070 Uiso 0.50 1 calc PR B 2
H37I H 0.4913 0.3694 0.6382 0.070 Uiso 0.50 1 calc PR B 2
C38' C 0.4633(3) 0.4018(4) 0.7649(5) 0.0488(3) Uani 0.50 1 d PDU B 2
H38G H 0.4803 0.4113 0.8141 0.073 Uiso 0.50 1 calc PR B 2
H38H H 0.4203 0.3848 0.7474 0.073 Uiso 0.50 1 calc PR B 2
H38I H 0.4635 0.4442 0.7407 0.073 Uiso 0.50 1 calc PR B 2
C39' C 0.5880(2) 0.3799(5) 0.7766(8) 0.0471(4) Uani 0.50 1 d PDU B 2
H39G H 0.5808 0.4258 0.7557 0.071 Uiso 0.50 1 calc PR B 2
H39H H 0.6138 0.3529 0.7611 0.071 Uiso 0.50 1 calc PR B 2
H39I H 0.6097 0.3843 0.8266 0.071 Uiso 0.50 1 calc PR B 2
C40A C 0.3916(3) 0.2022(5) 0.7002(5) 0.069(3) Uani 1 1 d . B .
H40A H 0.3723 0.1576 0.6814 0.103 Uiso 1 1 calc R . .
H40B H 0.3862 0.2332 0.6626 0.103 Uiso 1 1 calc R . .
H40C H 0.3715 0.2221 0.7265 0.103 Uiso 1 1 calc R . .
C41A C 0.5099(3) 0.1409(4) 0.7082(4) 0.0494(5) Uani 1 1 d U B .
H41A H 0.4862 0.0982 0.6906 0.074 Uiso 1 1 calc R . .
H41B H 0.5538 0.1298 0.7384 0.074 Uiso 1 1 calc R . .
H41C H 0.5073 0.1690 0.6698 0.074 Uiso 1 1 calc R . .
C42A C 0.4756(3) 0.1299(4) 0.8239(4) 0.0505(5) Uani 1 1 d U B .
H42A H 0.4342 0.1309 0.8228 0.076 Uiso 1 1 calc R . .
H42B H 0.5074 0.1443 0.8693 0.076 Uiso 1 1 calc R . .
H42C H 0.4847 0.0830 0.8145 0.076 Uiso 1 1 calc R . .
C43A C 0.4677(3) 0.2944(3) 0.9349(3) 0.0346(16) Uani 1 1 d . A .
H43A H 0.4425 0.2987 0.8846 0.042 Uiso 1 1 calc R . .
H43B H 0.4896 0.3384 0.9534 0.042 Uiso 1 1 calc R . .
C44A C 0.4261(3) 0.2749(4) 0.9688(3) 0.0422(18) Uani 1 1 d . . .
H44A H 0.4423 0.2951 1.0152 0.051 Uiso 1 1 calc R A .
H44B H 0.3825 0.2906 0.9408 0.051 Uiso 1 1 calc R . .
C45A C 0.4296(3) 0.1972(4) 0.9722(3) 0.0391(17) Uani 1 1 d . A .
H45A H 0.4197 0.1793 1.0086 0.047 Uiso 1 1 calc R . .
H45B H 0.4004 0.1764 0.9278 0.047 Uiso 1 1 calc R . .
C46A C 0.4960(3) 0.1829(3) 0.9883(3) 0.0292(15) Uani 1 1 d . A .
H46A H 0.5234 0.1852 1.0383 0.035 Uiso 1 1 calc R . .
H46B H 0.5001 0.1367 0.9716 0.035 Uiso 1 1 calc R . .
C1B C 0.2186(2) 0.3099(3) 0.8450(3) 0.0231(13) Uani 1 1 d . . .
C2B C 0.2495(2) 0.3660(3) 0.8850(3) 0.0287(14) Uani 1 1 d . . .
H2BA H 0.2489 0.4085 0.8633 0.034 Uiso 1 1 calc R . .
C3B C 0.2819(3) 0.3616(3) 0.9573(3) 0.0317(15) Uani 1 1 d . . .
H3BA H 0.3038 0.4005 0.9834 0.038 Uiso 1 1 calc R . .
C4B C 0.2818(3) 0.3025(3) 0.9891(3) 0.0271(14) Uani 1 1 d . . .
H4BA H 0.3040 0.3002 1.0377 0.032 Uiso 1 1 calc R . .
C5B C 0.2491(3) 0.2432(3) 0.9519(3) 0.0287(15) Uani 1 1 d . . .
C6B C 0.2431(3) 0.1851(3) 0.9860(3) 0.0358(17) Uani 1 1 d . . .
H6BA H 0.2655 0.1831 1.0346 0.043 Uiso 1 1 calc R . .
C7B C 0.2059(3) 0.1316(3) 0.9514(3) 0.0435(19) Uani 1 1 d . . .
H7BA H 0.1998 0.0943 0.9758 0.052 Uiso 1 1 calc R . .
C8B C 0.1765(3) 0.1314(3) 0.8795(3) 0.0363(17) Uani 1 1 d . . .
H8BA H 0.1499 0.0942 0.8554 0.044 Uiso 1 1 calc R . .
C9B C 0.1860(3) 0.1858(3) 0.8425(3) 0.0325(16) Uani 1 1 d . . .
C10B C 0.2181(2) 0.2453(3) 0.8777(3) 0.0253(13) Uani 1 1 d . . .
C11B C 0.1733(3) 0.1400(3) 0.7322(3) 0.0268(14) Uani 1 1 d . . .
C12B C 0.2311(3) 0.0906(3) 0.7605(3) 0.0314(16) Uani 1 1 d . . .
C13B C 0.2583(3) 0.0785(4) 0.7107(3) 0.0420(18) Uani 1 1 d . . .
H13D H 0.2270 0.0561 0.6692 0.063 Uiso 1 1 calc R . .
H13E H 0.2954 0.0490 0.7323 0.063 Uiso 1 1 calc R . .
H13F H 0.2702 0.1228 0.6984 0.063 Uiso 1 1 calc R . .
C14B C 0.2140(3) 0.0198(3) 0.7795(3) 0.0367(16) Uani 1 1 d . . .
H14D H 0.1826 -0.0026 0.7381 0.055 Uiso 1 1 calc R . .
H14E H 0.1971 0.0261 0.8124 0.055 Uiso 1 1 calc R . .
H14F H 0.2516 -0.0090 0.8001 0.055 Uiso 1 1 calc R . .
C15B C 0.2853(3) 0.1212(4) 0.8248(4) 0.047(2) Uani 1 1 d . . .
H15D H 0.2946 0.1677 0.8147 0.071 Uiso 1 1 calc R . .
H15E H 0.3225 0.0922 0.8386 0.071 Uiso 1 1 calc R . .
H15F H 0.2734 0.1232 0.8622 0.071 Uiso 1 1 calc R . .
C16B C 0.12757(13) 0.10603(16) 0.60938(13) 0.0270(14) Uani 1 1 d G . .
C17B C 0.09470(16) 0.04433(18) 0.59519(17) 0.0342(16) Uani 1 1 d G . .
C18B C 0.0863(2) 0.00601(18) 0.5380(2) 0.0432(19) Uani 1 1 d G . .
H18B H 0.0638 -0.0362 0.5283 0.052 Uiso 1 1 calc R . .
C19B C 0.1107(2) 0.0294(2) 0.49493(18) 0.049(2) Uani 1 1 d G . .
H19B H 0.1049 0.0032 0.4558 0.058 Uiso 1 1 calc R . .
C20B C 0.1435(2) 0.0911(2) 0.50912(18) 0.0417(18) Uani 1 1 d G . .
H20B H 0.1602 0.1071 0.4797 0.050 Uiso 1 1 calc R . .
C21B C 0.15199(16) 0.12943(18) 0.56634(17) 0.0327(16) Uani 1 1 d G . .
C22B C 0.0610(3) 0.0222(4) 0.6356(4) 0.054(2) Uani 1 1 d . . .
H22D H 0.0887 0.0279 0.6846 0.080 Uiso 1 1 calc R . .
H22E H 0.0488 -0.0263 0.6259 0.080 Uiso 1 1 calc R . .
H22F H 0.0235 0.0506 0.6225 0.080 Uiso 1 1 calc R . .
C23B C 0.1874(3) 0.1956(4) 0.5795(3) 0.0423(18) Uani 1 1 d . . .
H23D H 0.1796 0.2169 0.5357 0.063 Uiso 1 1 calc R . .
H23E H 0.2323 0.1865 0.6063 0.063 Uiso 1 1 calc R . .
H23F H 0.1736 0.2268 0.6052 0.063 Uiso 1 1 calc R . .
C24B C 0.1907(2) 0.3598(3) 0.7318(3) 0.0218(13) Uani 1 1 d . . .
C25B C 0.2551(3) 0.3785(3) 0.7343(3) 0.0314(15) Uani 1 1 d . . .
C26B C 0.3068(3) 0.3312(4) 0.7830(3) 0.0435(19) Uani 1 1 d . . .
H26D H 0.3154 0.3415 0.8303 0.065 Uiso 1 1 calc R . .
H26E H 0.3448 0.3385 0.7776 0.065 Uiso 1 1 calc R . .
H26F H 0.2934 0.2832 0.7725 0.065 Uiso 1 1 calc R . .
C27B C 0.2770(3) 0.4536(4) 0.7556(4) 0.0418(18) Uani 1 1 d . . .
H27D H 0.2783 0.4632 0.8002 0.063 Uiso 1 1 calc R . .
H27E H 0.2476 0.4853 0.7213 0.063 Uiso 1 1 calc R . .
H27F H 0.3188 0.4598 0.7587 0.063 Uiso 1 1 calc R . .
C28B C 0.2516(3) 0.3685(3) 0.6617(3) 0.0367(16) Uani 1 1 d . . .
H28D H 0.2924 0.3791 0.6637 0.055 Uiso 1 1 calc R . .
H28E H 0.2198 0.3994 0.6290 0.055 Uiso 1 1 calc R . .
H28F H 0.2404 0.3207 0.6470 0.055 Uiso 1 1 calc R . .
C29B C 0.12186(14) 0.43128(15) 0.63237(15) 0.0323(15) Uani 1 1 d G . .
C30B C 0.12597(18) 0.49658(17) 0.66007(17) 0.0386(17) Uani 1 1 d G . .
C31B C 0.1076(2) 0.55390(15) 0.6174(2) 0.047(2) Uani 1 1 d G . .
H31B H 0.1104 0.5985 0.6364 0.057 Uiso 1 1 calc R . .
C32B C 0.0851(2) 0.5459(2) 0.5471(2) 0.053(2) Uani 1 1 d G . .
H32B H 0.0726 0.5851 0.5179 0.064 Uiso 1 1 calc R . .
C33B C 0.0810(2) 0.4806(2) 0.51938(16) 0.047(2) Uani 1 1 d G . .
H33B H 0.0656 0.4751 0.4713 0.056 Uiso 1 1 calc R . .
C34B C 0.09938(17) 0.42329(18) 0.56203(16) 0.0360(16) Uani 1 1 d G . .
C35B C 0.1401(3) 0.5085(4) 0.7343(3) 0.0424(18) Uani 1 1 d . . .
H35D H 0.1007 0.5115 0.7377 0.064 Uiso 1 1 calc R . .
H35E H 0.1635 0.5516 0.7506 0.064 Uiso 1 1 calc R . .
H35F H 0.1651 0.4702 0.7625 0.064 Uiso 1 1 calc R . .
C36B C 0.0911(3) 0.3526(4) 0.5295(3) 0.047(2) Uani 1 1 d . . .
H36D H 0.0666 0.3567 0.4796 0.070 Uiso 1 1 calc R . .
H36E H 0.0691 0.3224 0.5474 0.070 Uiso 1 1 calc R . .
H36F H 0.1322 0.3330 0.5404 0.070 Uiso 1 1 calc R . .
C37B C -0.0154(3) 0.4260(4) 0.6556(4) 0.048(2) Uani 1 1 d . . .
H37D H 0.0192 0.4168 0.6443 0.072 Uiso 1 1 calc R . .
H37E H -0.0153 0.4749 0.6667 0.072 Uiso 1 1 calc R . .
H37F H -0.0552 0.4145 0.6162 0.072 Uiso 1 1 calc R . .
C38B C 0.0579(4) 0.4096(4) 0.8125(4) 0.052(2) Uani 1 1 d . . .
H38D H 0.0587 0.3853 0.8522 0.078 Uiso 1 1 calc R . .
H38E H 0.0495 0.4586 0.8154 0.078 Uiso 1 1 calc R . .
H38F H 0.0985 0.4045 0.8123 0.078 Uiso 1 1 calc R . .
C39B C -0.0815(3) 0.3862(4) 0.7342(4) 0.058(2) Uani 1 1 d . . .
H39D H -0.0790 0.3669 0.7768 0.087 Uiso 1 1 calc R . .
H39E H -0.1152 0.3634 0.6949 0.087 Uiso 1 1 calc R . .
H39F H -0.0902 0.4357 0.7324 0.087 Uiso 1 1 calc R . .
C40B C -0.0978(3) 0.2194(5) 0.7310(4) 0.063(2) Uani 1 1 d . . .
H40D H -0.1059 0.2453 0.7646 0.094 Uiso 1 1 calc R . .
H40E H -0.1111 0.1715 0.7299 0.094 Uiso 1 1 calc R . .
H40F H -0.1213 0.2400 0.6856 0.094 Uiso 1 1 calc R . .
C41B C 0.0043(4) 0.1402(4) 0.7246(5) 0.065(3) Uani 1 1 d . . .
H41D H -0.0120 0.1019 0.7410 0.097 Uiso 1 1 calc R . .
H41E H 0.0496 0.1349 0.7419 0.097 Uiso 1 1 calc R . .
H41F H -0.0160 0.1404 0.6744 0.097 Uiso 1 1 calc R . .
C42B C 0.0294(4) 0.2197(5) 0.8517(4) 0.069(3) Uani 1 1 d . . .
H42D H 0.0128 0.1818 0.8683 0.104 Uiso 1 1 calc R . .
H42E H 0.0227 0.2634 0.8698 0.104 Uiso 1 1 calc R . .
H42F H 0.0743 0.2128 0.8673 0.104 Uiso 1 1 calc R . .
C43B C -0.0590(3) 0.2673(4) 0.54347(16) 0.065(3) Uani 1 1 d D . .
H43C H -0.0554 0.3151 0.5603 0.078 Uiso 0.50 1 calc PR C 1
H43D H -0.0869 0.2408 0.5571 0.078 Uiso 0.50 1 calc PR C 1
H43E H -0.0552 0.3176 0.5391 0.078 Uiso 0.50 1 calc PR C 2
H43F H -0.0762 0.2590 0.5763 0.078 Uiso 0.50 1 calc PR C 2
C44B C -0.0819(5) 0.2650(3) 0.4653(2) 0.058(4) Uani 0.50 1 d PD D 1
H44C H -0.1271 0.2756 0.4394 0.069 Uiso 0.50 1 calc PR D 1
H44D H -0.0575 0.2960 0.4505 0.069 Uiso 0.50 1 calc PR D 1
C45B C -0.0677(2) 0.1886(3) 0.4601(5) 0.040(3) Uani 0.50 1 d PD D 1
H45C H -0.0733 0.1757 0.4138 0.048 Uiso 0.50 1 calc PR D 1
H45D H -0.0920 0.1572 0.4747 0.048 Uiso 0.50 1 calc PR D 1
C44' C -0.10260(19) 0.2360(5) 0.4733(3) 0.058(4) Uani 0.50 1 d PD D 2
H44E H -0.1231 0.1934 0.4777 0.069 Uiso 0.50 1 calc PR D 2
H44F H -0.1347 0.2692 0.4435 0.069 Uiso 0.50 1 calc PR D 2
C45' C -0.0536(2) 0.2214(5) 0.4477(3) 0.040(3) Uani 0.50 1 d PD D 2
H45E H -0.0421 0.2639 0.4312 0.048 Uiso 0.50 1 calc PR D 2
H45F H -0.0689 0.1866 0.4107 0.048 Uiso 0.50 1 calc PR D 2
C46B C 0.0016(2) 0.1937(4) 0.5131(3) 0.059(2) Uani 1 1 d D . .
H46C H 0.0192 0.1475 0.5298 0.070 Uiso 0.50 1 calc PR D 1
H46D H 0.0265 0.2160 0.4927 0.070 Uiso 0.50 1 calc PR D 1
H46E H -0.0046 0.1445 0.5200 0.070 Uiso 0.50 1 calc PR D 2
H46F H 0.0414 0.1988 0.5101 0.070 Uiso 0.50 1 calc PR D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1A N5A 2.329(4) . ?
Nd1A N1A 2.406(5) . ?
Nd1A N2A 2.413(5) . ?
Nd1A O1A 2.503(4) . ?
Nd1A N3A 2.524(4) . ?
Nd1A N4A 2.568(5) . ?
Nd1A C24A 2.937(5) . ?
Nd1A C11A 2.946(5) . ?
Nd1A Si2A 3.4259(16) . ?
Nd1B N5B 2.357(6) . ?
Nd1B N1B 2.405(5) . ?
Nd1B N2B 2.452(4) . ?
Nd1B N4B 2.484(5) . ?
Nd1B O1B 2.539(3) . ?
Nd1B N3B 2.592(5) . ?
Nd1B C24B 2.907(5) . ?
Nd1B C11B 2.966(6) . ?
Nd1B Si2B 3.454(2) . ?
Si1A N5A 1.711(5) . ?
Si1A C38A 1.848(4) . ?
Si1A C38' 1.850(5) . ?
Si1A C39' 1.853(4) . ?
Si1A C37' 1.854(4) . ?
Si1A C39A 1.854(4) . ?
Si1A C37A 1.856(4) . ?
Si2A N5A 1.706(5) . ?
Si2A C40A 1.857(7) . ?
Si2A C41A 1.867(8) . ?
Si2A C42A 1.873(8) . ?
Si1B N5B 1.725(6) . ?
Si1B C39B 1.872(8) . ?
Si1B C38B 1.881(7) . ?
Si1B C37B 1.882(8) . ?
Si2B N5B 1.697(6) . ?
Si2B C41B 1.835(9) . ?
Si2B C42B 1.872(8) . ?
Si2B C40B 1.875(7) . ?
N1A C11A 1.343(7) . ?
N1A C1A 1.408(8) . ?
N2A C24A 1.358(8) . ?
N2A C9A 1.405(8) . ?
N3A C11A 1.331(8) . ?
N3A C16' 1.403(7) . ?
N3A C16A 1.471(7) . ?
N4A C24A 1.318(7) . ?
N4A C29A 1.450(6) . ?
N1B C11B 1.330(8) . ?
N1B C9B 1.398(7) . ?
N2B C24B 1.319(7) . ?
N2B C1B 1.401(6) . ?
N3B C11B 1.356(7) . ?
N3B C16B 1.407(5) . ?
N4B C24B 1.358(6) . ?
N4B C29B 1.440(5) . ?
O1A C43A 1.467(7) . ?
O1A C46A 1.478(7) . ?
O1B C46B 1.435(8) . ?
O1B C43B 1.456(8) . ?
C1A C2A 1.376(8) . ?
C1A C10A 1.439(8) . ?
C2A C3A 1.399(10) . ?
C3A C4A 1.356(10) . ?
C4A C5A 1.406(9) . ?
C5A C6A 1.424(9) . ?
C5A C10A 1.446(9) . ?
C6A C7A 1.352(10) . ?
C7A C8A 1.374(10) . ?
C8A C9A 1.384(9) . ?
C9A C10A 1.447(8) . ?
C11A C12A 1.550(7) . ?
C12A C13A 1.515(8) . ?
C12A C14A 1.543(9) . ?
C12A C15A 1.551(9) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.479(16) . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A C23A 1.540(14) . ?
C16' C17' 1.3900 . ?
C16' C21' 1.3900 . ?
C17' C18' 1.3900 . ?
C17' C22' 1.544(16) . ?
C18' C19' 1.3900 . ?
C19' C20' 1.3900 . ?
C20' C21' 1.3900 . ?
C21' C23' 1.572(14) . ?
C24A C25A 1.584(7) . ?
C25A C27A 1.527(9) . ?
C25A C28A 1.529(10) . ?
C25A C26A 1.539(9) . ?
C29A C30A 1.3900 . ?
C29A C34A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.497(9) . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C36A 1.502(7) . ?
C43A C44A 1.534(10) . ?
C44A C45A 1.511(10) . ?
C45A C46A 1.492(9) . ?
C1B C2B 1.383(8) . ?
C1B C10B 1.448(8) . ?
C2B C3B 1.416(8) . ?
C3B C4B 1.344(9) . ?
C4B C5B 1.423(8) . ?
C5B C6B 1.395(9) . ?
C5B C10B 1.449(7) . ?
C6B C7B 1.356(9) . ?
C7B C8B 1.403(9) . ?
C8B C9B 1.410(9) . ?
C9B C10B 1.407(8) . ?
C11B C12B 1.563(8) . ?
C12B C13B 1.521(10) . ?
C12B C15B 1.539(8) . ?
C12B C14B 1.544(9) . ?
C16B C17B 1.3900 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.504(9) . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C20B C21B 1.3900 . ?
C21B C23B 1.494(7) . ?
C24B C25B 1.562(9) . ?
C25B C26B 1.524(8) . ?
C25B C27B 1.548(9) . ?
C25B C28B 1.562(9) . ?
C29B C30B 1.3900 . ?
C29B C34B 1.3900 . ?
C30B C31B 1.3900 . ?
C30B C35B 1.520(8) . ?
C31B C32B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C36B 1.519(8) . ?
C43B C44' 1.538(4) . ?
C43B C44B 1.541(4) . ?
C44B C45B 1.538(5) . ?
C45B C46B 1.540(4) . ?
C44' C45' 1.536(5) . ?
C45' C46B 1.540(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
N5A Nd1A N1A 101.27(16) . . ?
N5A Nd1A N2A 112.99(17) . . ?
N1A Nd1A N2A 68.62(16) . . ?
N5A Nd1A O1A 92.69(15) . . ?
N1A Nd1A O1A 136.51(14) . . ?
N2A Nd1A O1A 141.11(15) . . ?
N5A Nd1A N3A 129.24(16) . . ?
N1A Nd1A N3A 52.77(16) . . ?
N2A Nd1A N3A 97.54(15) . . ?
O1A Nd1A N3A 86.68(14) . . ?
N5A Nd1A N4A 114.94(16) . . ?
N1A Nd1A N4A 119.07(14) . . ?
N2A Nd1A N4A 52.93(16) . . ?
O1A Nd1A N4A 90.41(14) . . ?
N3A Nd1A N4A 115.82(13) . . ?
N5A Nd1A C24A 122.16(17) . . ?
N1A Nd1A C24A 92.64(15) . . ?
N2A Nd1A C24A 27.22(17) . . ?
O1A Nd1A C24A 114.25(15) . . ?
N3A Nd1A C24A 103.72(14) . . ?
N4A Nd1A C24A 26.64(16) . . ?
N5A Nd1A C11A 121.18(16) . . ?
N1A Nd1A C11A 26.70(15) . . ?
N2A Nd1A C11A 78.83(15) . . ?
O1A Nd1A C11A 113.23(14) . . ?
N3A Nd1A C11A 26.76(16) . . ?
N4A Nd1A C11A 116.51(13) . . ?
C24A Nd1A C11A 94.75(14) . . ?
N5A Nd1A Si2A 26.74(13) . . ?
N1A Nd1A Si2A 89.67(10) . . ?
N2A Nd1A Si2A 130.78(12) . . ?
O1A Nd1A Si2A 84.73(9) . . ?
N3A Nd1A Si2A 103.22(10) . . ?
N4A Nd1A Si2A 140.31(10) . . ?
C24A Nd1A Si2A 147.72(12) . . ?
C11A Nd1A Si2A 101.43(10) . . ?
N5B Nd1B N1B 105.76(18) . . ?
N5B Nd1B N2B 102.61(17) . . ?
N1B Nd1B N2B 67.83(16) . . ?
N5B Nd1B N4B 108.02(17) . . ?
N1B Nd1B N4B 116.07(15) . . ?
N2B Nd1B N4B 52.83(14) . . ?
N5B Nd1B O1B 88.84(14) . . ?
N1B Nd1B O1B 128.20(15) . . ?
N2B Nd1B O1B 157.31(15) . . ?
N4B Nd1B O1B 105.14(13) . . ?
N5B Nd1B N3B 134.26(17) . . ?
N1B Nd1B N3B 52.66(15) . . ?
N2B Nd1B N3B 103.18(15) . . ?
N4B Nd1B N3B 117.68(16) . . ?
O1B Nd1B N3B 81.42(13) . . ?
N5B Nd1B C24B 114.14(17) . . ?
N1B Nd1B C24B 88.70(15) . . ?
N2B Nd1B C24B 26.80(15) . . ?
N4B Nd1B C24B 27.78(13) . . ?
O1B Nd1B C24B 130.51(14) . . ?
N3B Nd1B C24B 105.79(15) . . ?
N5B Nd1B C11B 125.87(18) . . ?
N1B Nd1B C11B 26.11(17) . . ?
N2B Nd1B C11B 81.75(15) . . ?
N4B Nd1B C11B 116.01(15) . . ?
O1B Nd1B C11B 107.52(14) . . ?
N3B Nd1B C11B 27.19(14) . . ?
C24B Nd1B C11B 93.80(15) . . ?
N5B Nd1B Si2B 26.24(14) . . ?
N1B Nd1B Si2B 84.64(14) . . ?
N2B Nd1B Si2B 109.14(13) . . ?
N4B Nd1B Si2B 132.72(12) . . ?
O1B Nd1B Si2B 89.81(11) . . ?
N3B Nd1B Si2B 108.69(12) . . ?
C24B Nd1B Si2B 130.09(12) . . ?
C11B Nd1B Si2B 100.77(13) . . ?
N5A Si1A C38A 113.7(4) . . ?
N5A Si1A C38' 111.2(4) . . ?
C38A Si1A C38' 17.1(4) . . ?
N5A Si1A C39' 114.0(4) . . ?
C38A Si1A C39' 115.5(4) . . ?
C38' Si1A C39' 103.7(4) . . ?
N5A Si1A C37' 117.4(5) . . ?
C38A Si1A C37' 91.2(6) . . ?
C38' Si1A C37' 106.5(5) . . ?
C39' Si1A C37' 102.8(7) . . ?
N5A Si1A C39A 110.8(4) . . ?
C38A Si1A C39A 112.6(4) . . ?
C38' Si1A C39A 99.5(4) . . ?
C39' Si1A C39A 7.3(8) . . ?
C37' Si1A C39A 109.9(7) . . ?
N5A Si1A C37A 109.9(4) . . ?
C38A Si1A C37A 108.6(5) . . ?
C38' Si1A C37A 123.5(5) . . ?
C39' Si1A C37A 93.0(6) . . ?
C37' Si1A C37A 17.5(5) . . ?
C39A Si1A C37A 100.3(6) . . ?
N5A Si2A C40A 115.6(3) . . ?
N5A Si2A C41A 114.2(3) . . ?
C40A Si2A C41A 107.6(4) . . ?
N5A Si2A C42A 109.4(3) . . ?
C40A Si2A C42A 102.2(4) . . ?
C41A Si2A C42A 106.8(4) . . ?
N5A Si2A Nd1A 37.90(16) . . ?
C40A Si2A Nd1A 140.5(3) . . ?
C41A Si2A Nd1A 110.8(2) . . ?
C42A Si2A Nd1A 75.2(2) . . ?
N5B Si1B C39B 115.1(3) . . ?
N5B Si1B C38B 110.5(3) . . ?
C39B Si1B C38B 107.1(4) . . ?
N5B Si1B C37B 111.4(3) . . ?
C39B Si1B C37B 102.2(4) . . ?
C38B Si1B C37B 110.1(3) . . ?
N5B Si2B C41B 108.8(4) . . ?
N5B Si2B C42B 113.3(3) . . ?
C41B Si2B C42B 107.7(4) . . ?
N5B Si2B C40B 115.2(3) . . ?
C41B Si2B C40B 105.1(4) . . ?
C42B Si2B C40B 106.2(4) . . ?
N5B Si2B Nd1B 37.9(2) . . ?
C41B Si2B Nd1B 73.8(3) . . ?
C42B Si2B Nd1B 111.9(3) . . ?
C40B Si2B Nd1B 140.3(3) . . ?
C11A N1A C1A 129.5(5) . . ?
C11A N1A Nd1A 99.7(3) . . ?
C1A N1A Nd1A 127.4(3) . . ?
C24A N2A C9A 128.0(5) . . ?
C24A N2A Nd1A 98.4(4) . . ?
C9A N2A Nd1A 130.2(3) . . ?
C11A N3A C16' 127.8(5) . . ?
C11A N3A C16A 127.6(4) . . ?
C16' N3A C16A 10.9(3) . . ?
C11A N3A Nd1A 94.6(3) . . ?
C16' N3A Nd1A 137.3(4) . . ?
C16A N3A Nd1A 137.1(4) . . ?
C24A N4A C29A 128.3(4) . . ?
C24A N4A Nd1A 92.5(3) . . ?
C29A N4A Nd1A 138.6(3) . . ?
Si2A N5A Si1A 121.8(3) . . ?
Si2A N5A Nd1A 115.4(3) . . ?
Si1A N5A Nd1A 121.8(2) . . ?
C11B N1B C9B 128.6(5) . . ?
C11B N1B Nd1B 101.2(3) . . ?
C9B N1B Nd1B 129.1(4) . . ?
C24B N2B C1B 128.9(5) . . ?
C24B N2B Nd1B 96.2(3) . . ?
C1B N2B Nd1B 134.7(4) . . ?
C11B N3B C16B 128.4(4) . . ?
C11B N3B Nd1B 92.0(3) . . ?
C16B N3B Nd1B 139.4(3) . . ?
C24B N4B C29B 124.5(4) . . ?
C24B N4B Nd1B 93.7(3) . . ?
C29B N4B Nd1B 141.8(3) . . ?
Si2B N5B Si1B 121.7(3) . . ?
Si2B N5B Nd1B 115.9(3) . . ?
Si1B N5B Nd1B 120.5(3) . . ?
C43A O1A C46A 109.7(4) . . ?
C43A O1A Nd1A 115.7(3) . . ?
C46A O1A Nd1A 134.5(3) . . ?
C46B O1B C43B 107.8(3) . . ?
C46B O1B Nd1B 131.6(3) . . ?
C43B O1B Nd1B 120.5(3) . . ?
C2A C1A N1A 119.2(5) . . ?
C2A C1A C10A 119.4(6) . . ?
N1A C1A C10A 120.8(5) . . ?
C1A C2A C3A 121.3(6) . . ?
C4A C3A C2A 120.6(6) . . ?
C3A C4A C5A 120.9(6) . . ?
C4A C5A C6A 120.7(6) . . ?
C4A C5A C10A 119.3(6) . . ?
C6A C5A C10A 119.9(6) . . ?
C7A C6A C5A 120.4(6) . . ?
C6A C7A C8A 121.2(6) . . ?
C7A C8A C9A 122.0(6) . . ?
C8A C9A N2A 120.3(6) . . ?
C8A C9A C10A 119.7(6) . . ?
N2A C9A C10A 119.7(5) . . ?
C1A C10A C5A 117.7(5) . . ?
C1A C10A C9A 125.5(5) . . ?
C5A C10A C9A 116.7(5) . . ?
N3A C11A N1A 110.2(4) . . ?
N3A C11A C12A 126.1(5) . . ?
N1A C11A C12A 123.4(5) . . ?
N3A C11A Nd1A 58.6(3) . . ?
N1A C11A Nd1A 53.6(3) . . ?
C12A C11A Nd1A 162.1(3) . . ?
C13A C12A C14A 107.3(5) . . ?
C13A C12A C11A 114.1(5) . . ?
C14A C12A C11A 112.5(4) . . ?
C13A C12A C15A 106.8(5) . . ?
C14A C12A C15A 109.3(6) . . ?
C11A C12A C15A 106.7(5) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A N3A 119.4(4) . . ?
C21A C16A N3A 119.1(4) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A C22A 122.9(7) . . ?
C18A C17A C22A 116.8(7) . . ?
C17A C18A C19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A C23A 119.8(7) . . ?
C16A C21A C23A 119.9(7) . . ?
C17' C16' C21' 120.0 . . ?
C17' C16' N3A 117.5(4) . . ?
C21' C16' N3A 121.8(4) . . ?
C16' C17' C18' 120.0 . . ?
C16' C17' C22' 122.7(7) . . ?
C18' C17' C22' 117.0(7) . . ?
C19' C18' C17' 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C20' C21' C16' 120.0 . . ?
C20' C21' C23' 121.7(7) . . ?
C16' C21' C23' 118.0(7) . . ?
N4A C24A N2A 112.4(4) . . ?
N4A C24A C25A 123.3(5) . . ?
N2A C24A C25A 123.1(5) . . ?
N4A C24A Nd1A 60.9(3) . . ?
N2A C24A Nd1A 54.3(3) . . ?
C25A C24A Nd1A 154.3(4) . . ?
C27A C25A C28A 106.9(5) . . ?
C27A C25A C26A 108.4(5) . . ?
C28A C25A C26A 106.5(6) . . ?
C27A C25A C24A 112.7(5) . . ?
C28A C25A C24A 107.8(5) . . ?
C26A C25A C24A 114.2(5) . . ?
C30A C29A C34A 120.0 . . ?
C30A C29A N4A 117.5(3) . . ?
C34A C29A N4A 122.5(3) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A C35A 117.0(3) . . ?
C29A C30A C35A 122.5(3) . . ?
C32A C31A C30A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A C36A 117.1(4) . . ?
C29A C34A C36A 122.7(3) . . ?
O1A C43A C44A 104.4(5) . . ?
C45A C44A C43A 103.7(6) . . ?
C46A C45A C44A 103.1(5) . . ?
O1A C46A C45A 104.7(5) . . ?
C2B C1B N2B 119.7(5) . . ?
C2B C1B C10B 119.5(5) . . ?
N2B C1B C10B 120.4(5) . . ?
C1B C2B C3B 121.7(5) . . ?
C4B C3B C2B 120.1(5) . . ?
C3B C4B C5B 121.7(5) . . ?
C6B C5B C4B 120.8(5) . . ?
C6B C5B C10B 119.8(5) . . ?
C4B C5B C10B 119.3(5) . . ?
C7B C6B C5B 121.5(5) . . ?
C6B C7B C8B 119.8(6) . . ?
C7B C8B C9B 120.8(6) . . ?
N1B C9B C10B 121.7(6) . . ?
N1B C9B C8B 118.7(5) . . ?
C10B C9B C8B 119.4(5) . . ?
C9B C10B C1B 124.5(5) . . ?
C9B C10B C5B 117.8(5) . . ?
C1B C10B C5B 117.6(5) . . ?
N1B C11B N3B 111.6(5) . . ?
N1B C11B C12B 124.2(5) . . ?
N3B C11B C12B 124.1(5) . . ?
N1B C11B Nd1B 52.7(3) . . ?
N3B C11B Nd1B 60.9(3) . . ?
C12B C11B Nd1B 165.4(4) . . ?
C13B C12B C15B 104.8(5) . . ?
C13B C12B C14B 107.9(5) . . ?
C15B C12B C14B 108.3(5) . . ?
C13B C12B C11B 113.6(5) . . ?
C15B C12B C11B 110.8(5) . . ?
C14B C12B C11B 111.1(5) . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B N3B 120.4(3) . . ?
C21B C16B N3B 119.5(3) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B C22B 121.0(4) . . ?
C18B C17B C22B 118.5(3) . . ?
C17B C18B C19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B C23B 118.2(4) . . ?
C16B C21B C23B 121.8(4) . . ?
N2B C24B N4B 110.3(5) . . ?
N2B C24B C25B 126.3(5) . . ?
N4B C24B C25B 121.5(5) . . ?
N2B C24B Nd1B 57.0(3) . . ?
N4B C24B Nd1B 58.5(3) . . ?
C25B C24B Nd1B 146.3(4) . . ?
C26B C25B C27B 107.5(5) . . ?
C26B C25B C28B 106.8(5) . . ?
C27B C25B C28B 106.2(5) . . ?
C26B C25B C24B 111.1(5) . . ?
C27B C25B C24B 115.1(5) . . ?
C28B C25B C24B 109.7(4) . . ?
C30B C29B C34B 120.0 . . ?
C30B C29B N4B 121.1(3) . . ?
C34B C29B N4B 118.7(3) . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B C35B 122.9(3) . . ?
C31B C30B C35B 116.4(3) . . ?
C30B C31B C32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B C36B 118.4(3) . . ?
C29B C34B C36B 121.5(3) . . ?
O1B C43B C44' 108.2(5) . . ?
O1B C43B C44B 101.0(5) . . ?
C44' C43B C44B 30.8(5) . . ?
C45B C44B C43B 97.5(5) . . ?
C44B C45B C46B 94.6(5) . . ?
C45' C44' C43B 98.6(4) . . ?
C44' C45' C46B 101.8(5) . . ?
O1B C46B C45B 105.4(5) . . ?
O1B C46B C45' 105.2(5) . . ?
C45B C46B C45' 30.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.409
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.152
_database_code_depnum_ccdc_archive 'CCDC 1022274'
