# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1412810'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H86 F2 Li2 N3 O4 Si2 Y'
_chemical_formula_sum            'C56 H86 F2 Li2 N3 O4 Si2 Y'
_chemical_formula_weight         1062.25

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_Int_Tables_number      110


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'-x, y, z+1/2'
'y, x+1/2, z+3/4'
'x+1/2, -y+1/2, z'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1, z+5/4'
'x+1, -y+1, z+1/2'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   21.1754(19)
_cell_length_b                   21.1754(19)
_cell_length_c                   26.984(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12100(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    11633
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5


_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4528
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13836
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4733
_reflns_number_gt                3529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0703P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.043(15)
_refine_ls_number_reflns         4733
_refine_ls_number_parameters     298
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.5000 0.5000 0.53654(8) 0.0354(2) Uani 1 2 d S . .
Si1 Si 0.43142(9) 0.51712(9) 0.65067(6) 0.0618(5) Uani 1 1 d . . .
F1 F 0.18135(19) 0.3888(2) 0.5455(2) 0.1035(15) Uani 1 1 d . . .
O1 O 0.49221(15) 0.60084(16) 0.51369(14) 0.0405(9) Uani 1 1 d . . .
O2 O 0.5692(3) 0.6348(2) 0.40795(18) 0.0880(16) Uani 1 1 d D . .
N1 N 0.4101(2) 0.4899(2) 0.48656(18) 0.0469(12) Uani 1 1 d . . .
N2 N 0.5000 0.5000 0.6197(3) 0.0435(19) Uani 1 2 d S . .
C1 C 0.4403(2) 0.6342(2) 0.49902(19) 0.0399(12) Uani 1 1 d . . .
C2 C 0.4286(2) 0.6969(2) 0.51625(19) 0.0399(12) Uani 1 1 d . . .
C3 C 0.3737(3) 0.7253(2) 0.4990(2) 0.0449(13) Uani 1 1 d . . .
H3 H 0.3651 0.7664 0.5102 0.054 Uiso 1 1 calc R . .
C4 C 0.3302(3) 0.6979(2) 0.4665(2) 0.0496(14) Uani 1 1 d . . .
C5 C 0.3448(3) 0.6382(3) 0.4499(2) 0.0480(14) Uani 1 1 d . . .
H5 H 0.3181 0.6188 0.4266 0.058 Uiso 1 1 calc R . .
C6 C 0.3976(3) 0.6058(2) 0.4664(2) 0.0453(14) Uani 1 1 d . . .
C7 C 0.4749(3) 0.7317(2) 0.5492(2) 0.0488(15) Uani 1 1 d . . .
C8 C 0.5385(3) 0.7395(3) 0.5228(3) 0.0674(19) Uani 1 1 d . . .
H8A H 0.5572 0.6983 0.5172 0.101 Uiso 1 1 calc R . .
H8B H 0.5666 0.7646 0.5433 0.101 Uiso 1 1 calc R . .
H8C H 0.5321 0.7606 0.4913 0.101 Uiso 1 1 calc R . .
C9 C 0.4526(3) 0.7987(3) 0.5631(2) 0.0591(16) Uani 1 1 d . . .
H9A H 0.4477 0.8237 0.5332 0.089 Uiso 1 1 calc R . .
H9B H 0.4836 0.8184 0.5846 0.089 Uiso 1 1 calc R . .
H9C H 0.4124 0.7961 0.5802 0.089 Uiso 1 1 calc R . .
C10 C 0.4853(3) 0.6966(3) 0.5981(2) 0.0588(16) Uani 1 1 d . . .
H10A H 0.4468 0.6977 0.6175 0.088 Uiso 1 1 calc R . .
H10B H 0.5191 0.7168 0.6165 0.088 Uiso 1 1 calc R . .
H10C H 0.4966 0.6531 0.5913 0.088 Uiso 1 1 calc R . .
C11 C 0.2699(4) 0.7325(3) 0.4506(4) 0.0900(14) Uani 1 1 d . . .
C12 C 0.2330(4) 0.6975(3) 0.4123(3) 0.0900(14) Uani 1 1 d . . .
H12A H 0.1958 0.7218 0.4034 0.135 Uiso 1 1 calc R . .
H12B H 0.2201 0.6569 0.4255 0.135 Uiso 1 1 calc R . .
H12C H 0.2590 0.6911 0.3832 0.135 Uiso 1 1 calc R . .
C13 C 0.2300(4) 0.7395(4) 0.4974(4) 0.0900(14) Uani 1 1 d . . .
H13A H 0.2545 0.7607 0.5228 0.135 Uiso 1 1 calc R . .
H13B H 0.2174 0.6981 0.5091 0.135 Uiso 1 1 calc R . .
H13C H 0.1926 0.7643 0.4899 0.135 Uiso 1 1 calc R . .
C14 C 0.2820(4) 0.7966(3) 0.4312(4) 0.0900(14) Uani 1 1 d . . .
H14A H 0.3054 0.7937 0.4004 0.135 Uiso 1 1 calc R . .
H14B H 0.3064 0.8205 0.4552 0.135 Uiso 1 1 calc R . .
H14C H 0.2421 0.8178 0.4252 0.135 Uiso 1 1 calc R . .
C15 C 0.4119(3) 0.5389(2) 0.4479(2) 0.0490(14) Uani 1 1 d . . .
H15A H 0.3813 0.5279 0.4221 0.059 Uiso 1 1 calc R . .
H15B H 0.4540 0.5387 0.4327 0.059 Uiso 1 1 calc R . .
C16 C 0.3506(3) 0.4662(2) 0.4996(2) 0.0474(14) Uani 1 1 d . . .
C17 C 0.2929(3) 0.4836(3) 0.4775(3) 0.0541(16) Uani 1 1 d . . .
H17 H 0.2928 0.5136 0.4518 0.065 Uiso 1 1 calc R . .
C18 C 0.2369(3) 0.4574(3) 0.4929(3) 0.073(2) Uani 1 1 d . . .
H18 H 0.1986 0.4693 0.4778 0.087 Uiso 1 1 calc R . .
C19 C 0.2375(3) 0.4141(3) 0.5302(3) 0.070(2) Uani 1 1 d . . .
C20 C 0.2921(4) 0.3954(3) 0.5530(3) 0.0706(19) Uani 1 1 d . . .
H20 H 0.2914 0.3655 0.5787 0.085 Uiso 1 1 calc R . .
C21 C 0.3477(3) 0.4213(3) 0.5372(3) 0.0585(15) Uani 1 1 d . . .
H21 H 0.3855 0.4082 0.5524 0.070 Uiso 1 1 calc R . .
C22 C 0.4421(4) 0.5713(4) 0.7058(3) 0.090(2) Uani 1 1 d . . .
H22A H 0.4768 0.5561 0.7261 0.134 Uiso 1 1 calc R . .
H22B H 0.4037 0.5719 0.7253 0.134 Uiso 1 1 calc R . .
H22C H 0.4515 0.6137 0.6943 0.134 Uiso 1 1 calc R . .
C23 C 0.3915(4) 0.4441(3) 0.6749(3) 0.086(2) Uani 1 1 d . . .
H23A H 0.3948 0.4106 0.6506 0.129 Uiso 1 1 calc R . .
H23B H 0.3473 0.4532 0.6813 0.129 Uiso 1 1 calc R . .
H23C H 0.4117 0.4310 0.7055 0.129 Uiso 1 1 calc R . .
C24 C 0.3736(3) 0.5586(3) 0.6094(3) 0.0682(18) Uani 1 1 d . . .
H24A H 0.3862 0.6023 0.6054 0.102 Uiso 1 1 calc R . .
H24B H 0.3319 0.5569 0.6243 0.102 Uiso 1 1 calc R . .
H24C H 0.3726 0.5381 0.5773 0.102 Uiso 1 1 calc R . .
C25 C 0.5473(8) 0.6936(7) 0.3879(6) 0.096(2) Uiso 0.50 1 d PD A 1
H25A H 0.5590 0.7286 0.4097 0.115 Uiso 0.50 1 calc PR A 1
H25B H 0.5012 0.6931 0.3845 0.115 Uiso 0.50 1 calc PR A 1
C25' C 0.5226(7) 0.6716(8) 0.3821(6) 0.096(2) Uiso 0.50 1 d PD A 2
H25C H 0.5213 0.7151 0.3944 0.115 Uiso 0.50 1 calc PR A 2
H25D H 0.4805 0.6527 0.3852 0.115 Uiso 0.50 1 calc PR A 2
C26 C 0.5775(8) 0.7012(8) 0.3387(6) 0.096(2) Uiso 0.50 1 d PD A 1
H26A H 0.5918 0.7448 0.3340 0.115 Uiso 0.50 1 calc PR A 1
H26B H 0.5478 0.6906 0.3121 0.115 Uiso 0.50 1 calc PR A 1
C26' C 0.5449(8) 0.6691(9) 0.3315(6) 0.096(2) Uiso 0.50 1 d PD A 2
H26C H 0.5159 0.6432 0.3118 0.115 Uiso 0.50 1 calc PR A 2
H26D H 0.5446 0.7119 0.3176 0.115 Uiso 0.50 1 calc PR A 2
C27 C 0.6329(8) 0.6565(7) 0.3383(7) 0.096(2) Uiso 0.50 1 d PD A 1
H27A H 0.6694 0.6739 0.3558 0.115 Uiso 0.50 1 calc PR A 1
H27B H 0.6451 0.6446 0.3045 0.115 Uiso 0.50 1 calc PR A 1
C27' C 0.6072(8) 0.6436(9) 0.3277(6) 0.096(2) Uiso 0.50 1 d PD A 2
H27C H 0.6377 0.6770 0.3202 0.115 Uiso 0.50 1 calc PR A 2
H27D H 0.6090 0.6118 0.3014 0.115 Uiso 0.50 1 calc PR A 2
C28 C 0.6026(8) 0.6010(7) 0.3666(6) 0.096(2) Uiso 0.50 1 d PD A 1
H28A H 0.5728 0.5776 0.3457 0.115 Uiso 0.50 1 calc PR A 1
H28B H 0.6346 0.5719 0.3794 0.115 Uiso 0.50 1 calc PR A 1
C28' C 0.6218(8) 0.6141(9) 0.3771(6) 0.096(2) Uiso 0.50 1 d PD A 2
H28C H 0.6231 0.5679 0.3747 0.115 Uiso 0.50 1 calc PR A 2
H28D H 0.6621 0.6293 0.3902 0.115 Uiso 0.50 1 calc PR A 2
Li1 Li 0.5599(5) 0.6000(5) 0.4704(4) 0.062(3) 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
Y1 O1 2.229(3) 11_554 ?
Y1 O1 2.229(3) . ?
Y1 N2 2.244(8) . ?
Y1 N1 2.344(5) 11_554 ?
Y1 N1 2.344(5) . ?
Y1 Li1 3.046(9) 11_554 ?
Y1 Si1 3.424(3) 11_554 ?
Si1 N2 1.714(4) . ?
Si1 C23 1.880(7) . ?
Si1 C24 1.874(7) . ?
Si1 C22 1.893(7) . ?
F1 C19 1.368(7) . ?
O1 C1 1.367(6) . ?
O1 Li1 1.850(10) . ?
O2 C25 1.434(14) . ?
O2 C25' 1.437(14) . ?
O2 C28' 1.459(14) . ?
O2 C28 1.502(14) . ?
O2 Li1 1.850(11) . ?
N1 C16 1.400(7) . ?
N1 C15 1.471(7) . ?
N1 Li1 2.053(11) 11_554 ?
N2 Si1 1.714(4) 11_554 ?
C1 C6 1.397(7) . ?
C1 C2 1.427(7) . ?
C2 C3 1.389(7) . ?
C2 C7 1.515(7) . ?
C3 C4 1.397(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.378(7) . ?
C4 C11 1.533(9) . ?
C5 C6 1.386(8) . ?
C5 H5 0.9400 . ?
C6 C15 1.532(7) . ?
C7 C10 1.531(8) . ?
C7 C8 1.532(8) . ?
C7 C9 1.542(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C14 1.477(11) . ?
C11 C12 1.493(11) . ?
C11 C13 1.527(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C21 1.392(8) . ?
C16 C17 1.409(8) . ?
C16 Li1 2.485(12) 11_554 ?
C17 C18 1.374(9) . ?
C17 H17 0.9400 . ?
C18 C19 1.363(10) . ?
C18 H18 0.9400 . ?
C19 C20 1.368(9) . ?
C20 C21 1.366(9) . ?
C20 H20 0.9400 . ?
C21 Li1 2.699(14) 11_554 ?
C21 H21 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.483(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25' C26' 1.445(16) . ?
C25' H25C 0.9800 . ?
C25' H25D 0.9800 . ?
C26 C27 1.506(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26' C27' 1.430(15) . ?
C26' H26C 0.9800 . ?
C26' H26D 0.9800 . ?
C27 C28 1.543(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27' C28' 1.504(16) . ?
C27' H27C 0.9800 . ?
C27' H27D 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28' H28C 0.9800 . ?
C28' H28D 0.9800 . ?
Li1 N1 2.053(11) 11_554 ?
Li1 C16 2.485(12) 11_554 ?
Li1 C21 2.699(14) 11_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O1 147.9(2) 11_554 . ?
O1 Y1 N2 106.06(11) 11_554 . ?
O1 Y1 N2 106.06(11) . . ?
O1 Y1 N1 82.42(14) 11_554 11_554 ?
O1 Y1 N1 79.26(14) . 11_554 ?
N2 Y1 N1 125.13(13) . 11_554 ?
O1 Y1 N1 79.26(14) 11_554 . ?
O1 Y1 N1 82.42(14) . . ?
N2 Y1 N1 125.13(13) . . ?
N1 Y1 N1 109.7(3) 11_554 . ?
O1 Y1 Li1 37.1(2) 11_554 11_554 ?
O1 Y1 Li1 118.2(2) . 11_554 ?
N2 Y1 Li1 125.9(2) . 11_554 ?
N1 Y1 Li1 93.7(3) 11_554 11_554 ?
N1 Y1 Li1 42.3(2) . 11_554 ?
O1 Y1 Si1 96.66(11) 11_554 11_554 ?
O1 Y1 Si1 112.43(11) . 11_554 ?
N2 Y1 Si1 25.92(4) . 11_554 ?
N1 Y1 Si1 100.52(13) 11_554 11_554 ?
N1 Y1 Si1 148.50(14) . 11_554 ?
Li1 Y1 Si1 129.1(2) 11_554 11_554 ?
N2 Si1 C23 112.2(3) . . ?
N2 Si1 C24 111.3(3) . . ?
C23 Si1 C24 107.3(3) . . ?
N2 Si1 C22 114.2(3) . . ?
C23 Si1 C22 106.2(3) . . ?
C24 Si1 C22 105.1(4) . . ?
C1 O1 Li1 116.5(5) . . ?
C1 O1 Y1 129.5(3) . . ?
Li1 O1 Y1 96.2(3) . . ?
C25 O2 C25' 29.0(9) . . ?
C25 O2 C28' 107.0(10) . . ?
C25' O2 C28' 114.2(10) . . ?
C25 O2 C28 106.6(10) . . ?
C25' O2 C28 102.8(10) . . ?
C28' O2 C28 22.0(10) . . ?
C25 O2 Li1 131.0(8) . . ?
C25' O2 Li1 125.9(8) . . ?
C28' O2 Li1 118.7(8) . . ?
C28 O2 Li1 122.4(8) . . ?
C16 N1 C15 117.1(4) . . ?
C16 N1 Li1 90.0(4) . 11_554 ?
C15 N1 Li1 119.6(5) . 11_554 ?
C16 N1 Y1 128.2(4) . . ?
C15 N1 Y1 108.8(3) . . ?
Li1 N1 Y1 87.4(3) 11_554 . ?
Si1 N2 Si1 121.7(5) 11_554 . ?
Si1 N2 Y1 119.2(2) 11_554 . ?
Si1 N2 Y1 119.2(2) . . ?
O1 C1 C6 118.6(4) . . ?
O1 C1 C2 121.7(4) . . ?
C6 C1 C2 119.6(4) . . ?
C3 C2 C1 116.0(5) . . ?
C3 C2 C7 121.8(4) . . ?
C1 C2 C7 122.1(4) . . ?
C2 C3 C4 125.6(5) . . ?
C2 C3 H3 117.2 . . ?
C4 C3 H3 117.2 . . ?
C5 C4 C3 116.0(5) . . ?
C5 C4 C11 122.2(6) . . ?
C3 C4 C11 121.8(5) . . ?
C4 C5 C6 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C15 120.8(5) . . ?
C1 C6 C15 118.5(5) . . ?
C2 C7 C10 111.3(4) . . ?
C2 C7 C8 110.5(5) . . ?
C10 C7 C8 109.1(5) . . ?
C2 C7 C9 113.0(5) . . ?
C10 C7 C9 106.3(5) . . ?
C8 C7 C9 106.4(5) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 107.5(8) . . ?
C14 C11 C13 107.4(7) . . ?
C12 C11 C13 109.2(7) . . ?
C14 C11 C4 113.2(6) . . ?
C12 C11 C4 113.2(6) . . ?
C13 C11 C4 106.0(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 114.5(5) . . ?
N1 C15 H15A 108.6 . . ?
C6 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C6 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C21 C16 N1 118.0(5) . . ?
C21 C16 C17 116.6(6) . . ?
N1 C16 C17 125.4(5) . . ?
C21 C16 Li1 83.1(4) . 11_554 ?
N1 C16 Li1 55.7(4) . 11_554 ?
C17 C16 Li1 132.3(5) . 11_554 ?
C18 C17 C16 121.1(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.0(6) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
F1 C19 C18 118.6(6) . . ?
F1 C19 C20 119.1(7) . . ?
C18 C19 C20 122.4(6) . . ?
C19 C20 C21 118.2(7) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C16 122.6(6) . . ?
C20 C21 Li1 139.9(5) . 11_554 ?
C16 C21 Li1 66.1(4) . 11_554 ?
C20 C21 H21 118.7 . . ?
C16 C21 H21 118.7 . . ?
Li1 C21 H21 68.0 11_554 . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 107.0(12) . . ?
O2 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O2 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
O2 C25' C26' 102.4(12) . . ?
O2 C25' H25C 111.3 . . ?
C26' C25' H25C 111.3 . . ?
O2 C25' H25D 111.3 . . ?
C26' C25' H25D 111.3 . . ?
H25C C25' H25D 109.2 . . ?
C25 C26 C27 105.9(14) . . ?
C25 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
C25 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C27' C26' C25' 112.5(14) . . ?
C27' C26' H26C 109.1 . . ?
C25' C26' H26C 109.1 . . ?
C27' C26' H26D 109.1 . . ?
C25' C26' H26D 109.1 . . ?
H26C C26' H26D 107.8 . . ?
C26 C27 C28 98.7(13) . . ?
C26 C27 H27A 112.0 . . ?
C28 C27 H27A 112.0 . . ?
C26 C27 H27B 112.0 . . ?
C28 C27 H27B 112.0 . . ?
H27A C27 H27B 109.7 . . ?
C26' C27' C28' 106.4(14) . . ?
C26' C27' H27C 110.4 . . ?
C28' C27' H27C 110.4 . . ?
C26' C27' H27D 110.4 . . ?
C28' C27' H27D 110.4 . . ?
H27C C27' H27D 108.6 . . ?
O2 C28 C27 101.6(12) . . ?
O2 C28 H28A 111.5 . . ?
C27 C28 H28A 111.5 . . ?
O2 C28 H28B 111.5 . . ?
C27 C28 H28B 111.5 . . ?
H28A C28 H28B 109.3 . . ?
O2 C28' C27' 102.9(12) . . ?
O2 C28' H28C 111.2 . . ?
C27' C28' H28C 111.2 . . ?
O2 C28' H28D 111.2 . . ?
C27' C28' H28D 111.2 . . ?
H28C C28' H28D 109.1 . . ?
O2 Li1 O1 130.8(6) . . ?
O2 Li1 N1 122.1(6) . 11_554 ?
O1 Li1 N1 96.6(4) . 11_554 ?
O2 Li1 C16 115.7(5) . 11_554 ?
O1 Li1 C16 113.3(5) . 11_554 ?
N1 Li1 C16 34.3(2) 11_554 11_554 ?
O2 Li1 C21 126.8(5) . 11_554 ?
O1 Li1 C21 98.1(5) . 11_554 ?
N1 Li1 C21 58.6(3) 11_554 11_554 ?
C16 Li1 C21 30.8(2) 11_554 11_554 ?

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
O1 Y1 O1 C1 81.2(4) 11_554 . . . ?
N2 Y1 O1 C1 -98.8(4) . . . . ?
N1 Y1 O1 C1 137.5(4) 11_554 . . . ?
N1 Y1 O1 C1 25.6(4) . . . . ?
Li1 Y1 O1 C1 49.0(5) 11_554 . . . ?
Si1 Y1 O1 C1 -125.5(4) 11_554 . . . ?
O1 Y1 O1 Li1 -50.9(4) 11_554 . . . ?
N2 Y1 O1 Li1 129.1(4) . . . . ?
N1 Y1 O1 Li1 5.4(4) 11_554 . . . ?
N1 Y1 O1 Li1 -106.5(4) . . . . ?
Li1 Y1 O1 Li1 -83.1(6) 11_554 . . . ?
Si1 Y1 O1 Li1 102.4(4) 11_554 . . . ?
O1 Y1 N1 C16 83.2(4) 11_554 . . . ?
O1 Y1 N1 C16 -123.3(4) . . . . ?
N2 Y1 N1 C16 -19.0(5) . . . . ?
N1 Y1 N1 C16 161.0(5) 11_554 . . . ?
Li1 Y1 N1 C16 88.0(5) 11_554 . . . ?
Si1 Y1 N1 C16 -2.0(6) 11_554 . . . ?
O1 Y1 N1 C15 -125.3(4) 11_554 . . . ?
O1 Y1 N1 C15 28.2(3) . . . . ?
N2 Y1 N1 C15 132.6(3) . . . . ?
N1 Y1 N1 C15 -47.4(3) 11_554 . . . ?
Li1 Y1 N1 C15 -120.5(5) 11_554 . . . ?
Si1 Y1 N1 C15 149.5(3) 11_554 . . . ?
O1 Y1 N1 Li1 -4.8(4) 11_554 . . 11_554 ?
O1 Y1 N1 Li1 148.7(4) . . . 11_554 ?
N2 Y1 N1 Li1 -107.0(4) . . . 11_554 ?
N1 Y1 N1 Li1 73.0(4) 11_554 . . 11_554 ?
Si1 Y1 N1 Li1 -90.0(4) 11_554 . . 11_554 ?
C23 Si1 N2 Si1 -78.3(3) . . . 11_554 ?
C24 Si1 N2 Si1 161.4(2) . . . 11_554 ?
C22 Si1 N2 Si1 42.6(3) . . . 11_554 ?
C23 Si1 N2 Y1 101.7(3) . . . . ?
C24 Si1 N2 Y1 -18.6(2) . . . . ?
C22 Si1 N2 Y1 -137.4(3) . . . . ?
O1 Y1 N2 Si1 71.57(11) 11_554 . . 11_554 ?
O1 Y1 N2 Si1 -108.43(11) . . . 11_554 ?
N1 Y1 N2 Si1 -20.42(14) 11_554 . . 11_554 ?
N1 Y1 N2 Si1 159.58(14) . . . 11_554 ?
Li1 Y1 N2 Si1 106.9(2) 11_554 . . 11_554 ?
O1 Y1 N2 Si1 -108.43(11) 11_554 . . . ?
O1 Y1 N2 Si1 71.57(11) . . . . ?
N1 Y1 N2 Si1 159.58(14) 11_554 . . . ?
N1 Y1 N2 Si1 -20.42(14) . . . . ?
Li1 Y1 N2 Si1 -73.1(2) 11_554 . . . ?
Si1 Y1 N2 Si1 180.000(2) 11_554 . . . ?
Li1 O1 C1 C6 81.6(7) . . . . ?
Y1 O1 C1 C6 -42.9(7) . . . . ?
Li1 O1 C1 C2 -98.7(6) . . . . ?
Y1 O1 C1 C2 136.8(4) . . . . ?
O1 C1 C2 C3 -179.2(5) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
O1 C1 C2 C7 3.9(8) . . . . ?
C6 C1 C2 C7 -176.3(5) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C7 C2 C3 C4 176.4(5) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
C2 C3 C4 C11 178.4(6) . . . . ?
C3 C4 C5 C6 3.4(8) . . . . ?
C11 C4 C5 C6 -176.5(7) . . . . ?
C4 C5 C6 C1 -3.4(9) . . . . ?
C4 C5 C6 C15 178.9(5) . . . . ?
O1 C1 C6 C5 -178.9(5) . . . . ?
C2 C1 C6 C5 1.3(8) . . . . ?
O1 C1 C6 C15 -1.2(8) . . . . ?
C2 C1 C6 C15 179.0(5) . . . . ?
C3 C2 C7 C10 122.7(5) . . . . ?
C1 C2 C7 C10 -60.6(7) . . . . ?
C3 C2 C7 C8 -116.0(6) . . . . ?
C1 C2 C7 C8 60.7(7) . . . . ?
C3 C2 C7 C9 3.1(8) . . . . ?
C1 C2 C7 C9 179.9(5) . . . . ?
C5 C4 C11 C14 -128.1(8) . . . . ?
C3 C4 C11 C14 52.1(11) . . . . ?
C5 C4 C11 C12 -5.3(11) . . . . ?
C3 C4 C11 C12 174.8(7) . . . . ?
C5 C4 C11 C13 114.4(7) . . . . ?
C3 C4 C11 C13 -65.4(8) . . . . ?
C16 N1 C15 C6 81.6(6) . . . . ?
Li1 N1 C15 C6 -171.5(5) 11_554 . . . ?
Y1 N1 C15 C6 -73.5(5) . . . . ?
C5 C6 C15 N1 -116.0(6) . . . . ?
C1 C6 C15 N1 66.2(7) . . . . ?
C15 N1 C16 C21 -178.1(5) . . . . ?
Li1 N1 C16 C21 58.2(6) 11_554 . . . ?
Y1 N1 C16 C21 -28.5(7) . . . . ?
C15 N1 C16 C17 2.7(7) . . . . ?
Li1 N1 C16 C17 -121.0(6) 11_554 . . . ?
Y1 N1 C16 C17 152.2(4) . . . . ?
C15 N1 C16 Li1 123.7(6) . . . 11_554 ?
Y1 N1 C16 Li1 -86.7(4) . . . 11_554 ?
C21 C16 C17 C18 0.5(8) . . . . ?
N1 C16 C17 C18 179.7(5) . . . . ?
Li1 C16 C17 C18 106.4(8) 11_554 . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C17 C18 C19 F1 179.4(6) . . . . ?
C17 C18 C19 C20 -0.2(10) . . . . ?
F1 C19 C20 C21 -179.9(6) . . . . ?
C18 C19 C20 C21 -0.2(10) . . . . ?
C19 C20 C21 C16 0.9(9) . . . . ?
C19 C20 C21 Li1 -89.9(9) . . . 11_554 ?
N1 C16 C21 C20 179.7(5) . . . . ?
C17 C16 C21 C20 -1.0(9) . . . . ?
Li1 C16 C21 C20 -135.3(6) 11_554 . . . ?
N1 C16 C21 Li1 -45.0(4) . . . 11_554 ?
C17 C16 C21 Li1 134.3(5) . . . 11_554 ?
C25' O2 C25 C26 -97(3) . . . . ?
C28' O2 C25 C26 12.1(18) . . . . ?
C28 O2 C25 C26 -10.9(17) . . . . ?
Li1 O2 C25 C26 170.8(11) . . . . ?
C25 O2 C25' C26' 86(2) . . . . ?
C28' O2 C25' C26' 4.7(18) . . . . ?
C28 O2 C25' C26' -15.2(16) . . . . ?
Li1 O2 C25' C26' -162.4(11) . . . . ?
O2 C25 C26 C27 -18.1(19) . . . . ?
O2 C25' C26' C27' -11(2) . . . . ?
C25 C26 C27 C28 38.1(18) . . . . ?
C25' C26' C27' C28' 13(2) . . . . ?
C25 O2 C28 C27 34.7(16) . . . . ?
C25' O2 C28 C27 64.4(15) . . . . ?
C28' O2 C28 C27 -60(3) . . . . ?
Li1 O2 C28 C27 -146.8(10) . . . . ?
C26 C27 C28 O2 -43.5(16) . . . . ?
C25 O2 C28' C27' -27.4(18) . . . . ?
C25' O2 C28' C27' 2.6(19) . . . . ?
C28 O2 C28' C27' 65(3) . . . . ?
Li1 O2 C28' C27' 170.7(11) . . . . ?
C26' C27' C28' O2 -9(2) . . . . ?
C25 O2 Li1 O1 38.1(16) . . . . ?
C25' O2 Li1 O1 1.5(15) . . . . ?
C28' O2 Li1 O1 -165.1(11) . . . . ?
C28 O2 Li1 O1 -139.9(11) . . . . ?
C25 O2 Li1 N1 174.2(11) . . . 11_554 ?
C25' O2 Li1 N1 137.5(11) . . . 11_554 ?
C28' O2 Li1 N1 -29.1(13) . . . 11_554 ?
C28 O2 Li1 N1 -3.8(13) . . . 11_554 ?
C25 O2 Li1 C16 -147.1(11) . . . 11_554 ?
C25' O2 Li1 C16 176.2(10) . . . 11_554 ?
C28' O2 Li1 C16 9.6(12) . . . 11_554 ?
C28 O2 Li1 C16 34.9(12) . . . 11_554 ?
C25 O2 Li1 C21 -113.2(12) . . . 11_554 ?
C25' O2 Li1 C21 -149.9(10) . . . 11_554 ?
C28' O2 Li1 C21 43.5(13) . . . 11_554 ?
C28 O2 Li1 C21 68.8(12) . . . 11_554 ?
C1 O1 Li1 O2 -2.6(10) . . . . ?
Y1 O1 Li1 O2 137.6(8) . . . . ?
C1 O1 Li1 N1 -146.3(4) . . . 11_554 ?
Y1 O1 Li1 N1 -6.0(5) . . . 11_554 ?
C1 O1 Li1 C16 -177.4(4) . . . 11_554 ?
Y1 O1 Li1 C16 -37.2(5) . . . 11_554 ?
C1 O1 Li1 C21 154.6(4) . . . 11_554 ?
Y1 O1 Li1 C21 -65.2(3) . . . 11_554 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.058
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1412811'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H86 F2 Li2 N3 O4 Si2 Yb'
_chemical_formula_sum            'C56 H86 F2 Li2 N3 O4 Si2 Yb'
_chemical_formula_weight         1146.38

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'
Yb Yb -0.3850 5.5486 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_Int_Tables_number      110

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'-x, y, z+1/2'
'y, x+1/2, z+3/4'
'x+1/2, -y+1/2, z'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1, z+5/4'
'x+1, -y+1, z+1/2'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   21.1739(14)
_cell_length_b                   21.1739(14)
_cell_length_c                   26.954(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12084.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    14127
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4776
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36312
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6901
_reflns_number_gt                5613
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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)+(0.0399P)²+37.8307P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_number_reflns         6901
_refine_ls_number_parameters     307
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.5000 0.5000 0.12244(9) 0.03616(11) Uani 1 2 d S . .
Si1 Si 0.51696(11) 0.43173(12) 0.00910(8) 0.0596(6) Uani 1 1 d . B .
F1 F 0.6119(3) 0.8174(3) 0.1124(3) 0.105(2) Uani 1 1 d . B .
O1 O 0.4003(2) 0.5076(2) 0.14382(16) 0.0393(10) Uani 1 1 d . . .
O2 O 0.6355(3) 0.5688(4) 0.2500(2) 0.095(2) Uani 1 1 d D . .
N1 N 0.5096(2) 0.5882(3) 0.1716(2) 0.0417(13) Uani 1 1 d . . .
N2 N 0.5000 0.5000 0.0406(3) 0.045(2) Uani 1 2 d S . .
C1 C 0.3668(3) 0.5598(3) 0.1581(2) 0.0387(15) Uani 1 1 d . . .
C2 C 0.3037(3) 0.5708(3) 0.1418(2) 0.0359(13) Uani 1 1 d . . .
C3 C 0.2752(3) 0.6254(3) 0.1585(2) 0.0447(16) Uani 1 1 d . . .
H3 H 0.2343 0.6342 0.1468 0.054 Uiso 1 1 calc R . .
C4 C 0.3025(3) 0.6691(4) 0.1919(3) 0.0502(17) Uani 1 1 d . A .
C5 C 0.3622(3) 0.6544(4) 0.2078(3) 0.0478(17) Uani 1 1 d . A .
H5 H 0.3820 0.6815 0.2307 0.057 Uiso 1 1 calc R . .
C6 C 0.3949(3) 0.6013(3) 0.1916(2) 0.0425(16) Uani 1 1 d . . .
C7 C 0.2693(3) 0.5250(3) 0.1079(3) 0.0447(16) Uani 1 1 d . . .
C8 C 0.3031(4) 0.5141(4) 0.0594(3) 0.058(2) Uani 1 1 d . . .
H8A H 0.3062 0.5537 0.0415 0.087 Uiso 1 1 calc R . .
H8B H 0.2796 0.4838 0.0397 0.087 Uiso 1 1 calc R . .
H8C H 0.3451 0.4978 0.0659 0.087 Uiso 1 1 calc R . .
C9 C 0.2607(4) 0.4611(4) 0.1348(4) 0.074(3) Uani 1 1 d . . .
H9A H 0.2348 0.4334 0.1146 0.112 Uiso 1 1 calc R . .
H9B H 0.2403 0.4681 0.1665 0.112 Uiso 1 1 calc R . .
H9C H 0.3017 0.4418 0.1401 0.112 Uiso 1 1 calc R . .
C10 C 0.2015(4) 0.5477(4) 0.0943(3) 0.063(2) Uani 1 1 d . . .
H10A H 0.2040 0.5879 0.0771 0.094 Uiso 1 1 calc R . .
H10B H 0.1768 0.5527 0.1243 0.094 Uiso 1 1 calc R . .
H10C H 0.1815 0.5168 0.0729 0.094 Uiso 1 1 calc R . .
C11 C 0.2676(3) 0.7310(4) 0.2072(3) 0.064(2) Uani 1 1 d D . .
C12 C 0.2965(9) 0.7541(10) 0.2567(6) 0.070(3) Uiso 0.50 1 d PD A 1
C13 C 0.2543(11) 0.7655(11) 0.1599(7) 0.070(3) Uiso 0.50 1 d PD A 1
C14 C 0.1998(8) 0.7202(12) 0.2194(8) 0.070(3) Uiso 0.50 1 d PD A 1
C12' C 0.3108(9) 0.7751(10) 0.2351(8) 0.079(4) Uiso 0.50 1 d PD A 2
C13' C 0.2690(12) 0.7753(11) 0.1636(8) 0.079(4) Uiso 0.50 1 d PD A 2
C14' C 0.2055(9) 0.7133(13) 0.2323(9) 0.079(4) Uiso 0.50 1 d PD A 2
C15 C 0.4607(3) 0.5873(3) 0.2108(3) 0.0473(17) Uani 1 1 d . B .
H15A H 0.4716 0.6185 0.2362 0.057 Uiso 1 1 calc R . .
H15B H 0.4606 0.5456 0.2267 0.057 Uiso 1 1 calc R . .
C16 C 0.5339(3) 0.6488(4) 0.1590(3) 0.0478(17) Uani 1 1 d . B .
C17 C 0.5167(4) 0.7062(4) 0.1803(3) 0.055(2) Uani 1 1 d . . .
H17 H 0.4862 0.7068 0.2056 0.066 Uiso 1 1 calc R B .
C18 C 0.5438(4) 0.7625(4) 0.1648(4) 0.072(3) Uani 1 1 d . B .
H18 H 0.5322 0.8009 0.1797 0.087 Uiso 1 1 calc R . .
C19 C 0.5868(4) 0.7613(4) 0.1279(4) 0.069(2) Uani 1 1 d . . .
C20 C 0.6051(4) 0.7068(5) 0.1054(3) 0.074(3) Uani 1 1 d . B .
H20 H 0.6358 0.7074 0.0802 0.088 Uiso 1 1 calc R . .
C21 C 0.5782(3) 0.6508(4) 0.1200(3) 0.0563(18) Uani 1 1 d . . .
H21 H 0.5896 0.6132 0.1038 0.068 Uiso 1 1 calc R B .
C22 C 0.4444(4) 0.3923(5) -0.0152(4) 0.083(3) Uani 1 1 d . . .
H22A H 0.4111 0.3949 0.0094 0.124 Uiso 1 1 calc R B .
H22B H 0.4536 0.3483 -0.0222 0.124 Uiso 1 1 calc R . .
H22C H 0.4309 0.4133 -0.0454 0.124 Uiso 1 1 calc R . .
C23 C 0.5590(4) 0.3726(4) 0.0497(3) 0.067(2) Uani 1 1 d . . .
H23A H 0.6020 0.3866 0.0555 0.100 Uiso 1 1 calc R B .
H23B H 0.5595 0.3318 0.0333 0.100 Uiso 1 1 calc R . .
H23C H 0.5371 0.3690 0.0812 0.100 Uiso 1 1 calc R . .
C24 C 0.5715(5) 0.4431(6) -0.0455(3) 0.088(3) Uani 1 1 d . . .
H24A H 0.5538 0.4744 -0.0678 0.132 Uiso 1 1 calc R B .
H24B H 0.5765 0.4034 -0.0630 0.132 Uiso 1 1 calc R . .
H24C H 0.6124 0.4575 -0.0338 0.132 Uiso 1 1 calc R . .
C25 C 0.6149(11) 0.6220(8) 0.2794(7) 0.088(3) Uiso 0.50 1 d PD B 1
C26 C 0.6593(10) 0.6277(10) 0.3211(8) 0.088(3) Uiso 0.50 1 d PD B 1
C27 C 0.7006(10) 0.5716(9) 0.3172(8) 0.088(3) Uiso 0.50 1 d PD B 1
C28 C 0.6710(10) 0.5248(8) 0.2792(7) 0.088(3) Uiso 0.50 1 d PD B 1
C25' C 0.5974(11) 0.5985(13) 0.2876(8) 0.112(5) Uiso 0.50 1 d PD B 2
C26' C 0.6371(13) 0.6048(13) 0.3317(10) 0.112(5) Uiso 0.50 1 d PD B 2
C27' C 0.6703(13) 0.5440(13) 0.3251(8) 0.112(5) Uiso 0.50 1 d PD B 2
C28' C 0.6939(7) 0.5478(13) 0.2709(8) 0.112(5) Uiso 0.50 1 d PD B 2
Li1 Li 0.6006(6) 0.5593(6) 0.1877(5) 0.056(3) 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
Yb1 O1 2.194(4) 11_554 ?
Yb1 O1 2.194(4) . ?
Yb1 N2 2.206(8) . ?
Yb1 N1 2.300(5) 11_554 ?
Yb1 N1 2.300(5) . ?
Yb1 Li1 3.034(11) . ?
Yb1 Li1 3.034(11) 11_554 ?
Yb1 C15 3.128(7) 11_554 ?
Yb1 Si1 3.399(3) 11_554 ?
Si1 N2 1.714(5) . ?
Si1 C22 1.867(8) . ?
Si1 C23 1.886(10) . ?
Si1 C24 1.887(8) . ?
F1 C19 1.367(9) . ?
O1 C1 1.367(7) . ?
O1 Li1 1.846(13) 11_554 ?
O2 C28' 1.428(10) . ?
O2 C28 1.432(9) . ?
O2 C25' 1.440(10) . ?
O2 C25 1.445(9) . ?
O2 Li1 1.846(13) . ?
N1 C16 1.423(9) . ?
N1 C15 1.481(9) . ?
N1 Li1 2.067(13) . ?
N2 Si1 1.714(5) 11_554 ?
C1 C6 1.395(9) . ?
C1 C2 1.425(8) . ?
C1 Li1 2.733(14) 11_554 ?
C2 C3 1.380(9) . ?
C2 C7 1.518(9) . ?
C3 C4 1.414(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.371(10) . ?
C4 C11 1.562(11) . ?
C5 C6 1.391(11) . ?
C5 H5 0.9400 . ?
C6 C15 1.515(9) . ?
C7 C8 1.508(10) . ?
C7 C9 1.544(11) . ?
C7 C10 1.559(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C13' 1.504(16) . ?
C11 C14 1.490(16) . ?
C11 C12' 1.509(15) . ?
C11 C14' 1.524(16) . ?
C11 C12 1.549(14) . ?
C11 C13 1.497(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.393(10) . ?
C16 C21 1.408(10) . ?
C17 C18 1.387(12) . ?
C17 H17 0.9400 . ?
C18 C19 1.348(13) . ?
C18 H18 0.9400 . ?
C19 C20 1.361(12) . ?
C20 C21 1.372(11) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.469(17) . ?
C26 C27 1.478(17) . ?
C27 C28 1.557(17) . ?
C25' C26' 1.462(18) . ?
C26' C27' 1.478(18) . ?
C27' C28' 1.548(18) . ?
Li1 O1 1.846(13) 11_554 ?
Li1 C1 2.733(14) 11_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O1 149.5(3) 11_554 . ?
O1 Yb1 N2 105.23(13) 11_554 . ?
O1 Yb1 N2 105.23(13) . . ?
O1 Yb1 N1 82.76(17) 11_554 11_554 ?
O1 Yb1 N1 79.81(17) . 11_554 ?
N2 Yb1 N1 125.20(16) . 11_554 ?
O1 Yb1 N1 79.81(17) 11_554 . ?
O1 Yb1 N1 82.76(17) . . ?
N2 Yb1 N1 125.20(16) . . ?
N1 Yb1 N1 109.6(3) 11_554 . ?
O1 Yb1 Li1 37.1(3) 11_554 . ?
O1 Yb1 Li1 119.5(3) . . ?
N2 Yb1 Li1 125.5(3) . . ?
N1 Yb1 Li1 93.7(3) 11_554 . ?
N1 Yb1 Li1 42.9(3) . . ?
O1 Yb1 Li1 119.5(3) 11_554 11_554 ?
O1 Yb1 Li1 37.1(3) . 11_554 ?
N2 Yb1 Li1 125.5(3) . 11_554 ?
N1 Yb1 Li1 42.9(3) 11_554 11_554 ?
N1 Yb1 Li1 93.7(3) . 11_554 ?
Li1 Yb1 Li1 109.1(6) . 11_554 ?
O1 Yb1 C15 60.02(17) 11_554 11_554 ?
O1 Yb1 C15 95.71(18) . 11_554 ?
N2 Yb1 C15 139.62(13) . 11_554 ?
N1 Yb1 C15 26.5(2) 11_554 11_554 ?
N1 Yb1 C15 91.0(2) . 11_554 ?
Li1 Yb1 C15 67.4(3) . 11_554 ?
Li1 Yb1 C15 60.0(3) 11_554 11_554 ?
O1 Yb1 Si1 111.66(13) 11_554 11_554 ?
O1 Yb1 Si1 95.92(13) . 11_554 ?
N2 Yb1 Si1 25.99(5) . 11_554 ?
N1 Yb1 Si1 148.67(17) 11_554 11_554 ?
N1 Yb1 Si1 100.48(16) . 11_554 ?
Li1 Yb1 Si1 114.8(3) . 11_554 ?
Li1 Yb1 Si1 128.5(2) 11_554 11_554 ?
C15 Yb1 Si1 164.59(14) 11_554 11_554 ?
N2 Si1 C22 112.2(3) . . ?
N2 Si1 C23 111.8(3) . . ?
C22 Si1 C23 107.2(4) . . ?
N2 Si1 C24 114.0(4) . . ?
C22 Si1 C24 106.7(4) . . ?
C23 Si1 C24 104.4(5) . . ?
C1 O1 Li1 115.7(5) . 11_554 ?
C1 O1 Yb1 129.2(4) . . ?
Li1 O1 Yb1 97.0(4) 11_554 . ?
C28' O2 C28 29.2(11) . . ?
C28' O2 C25' 110.1(14) . . ?
C28 O2 C25' 101.1(15) . . ?
C28' O2 C25 106.7(14) . . ?
C28 O2 C25 111.4(12) . . ?
C25' O2 C25 26.5(14) . . ?
C28' O2 Li1 132.1(11) . . ?
C28 O2 Li1 129.7(10) . . ?
C25' O2 Li1 117.6(12) . . ?
C25 O2 Li1 117.6(10) . . ?
C16 N1 C15 115.9(5) . . ?
C16 N1 Li1 88.9(5) . . ?
C15 N1 Li1 119.9(6) . . ?
C16 N1 Yb1 128.7(4) . . ?
C15 N1 Yb1 109.8(4) . . ?
Li1 N1 Yb1 87.8(4) . . ?
Si1 N2 Si1 120.6(5) . 11_554 ?
Si1 N2 Yb1 119.7(3) . . ?
Si1 N2 Yb1 119.7(3) 11_554 . ?
O1 C1 C6 118.0(6) . . ?
O1 C1 C2 122.2(6) . . ?
C6 C1 C2 119.7(6) . . ?
O1 C1 Li1 37.5(4) . 11_554 ?
C6 C1 Li1 106.5(5) . 11_554 ?
C2 C1 Li1 118.5(5) . 11_554 ?
C3 C2 C1 116.6(6) . . ?
C3 C2 C7 121.4(6) . . ?
C1 C2 C7 122.0(5) . . ?
C2 C3 C4 125.2(6) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C5 C4 C3 115.5(7) . . ?
C5 C4 C11 122.9(7) . . ?
C3 C4 C11 121.6(6) . . ?
C4 C5 C6 122.8(6) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 C15 120.5(6) . . ?
C1 C6 C15 119.3(6) . . ?
C8 C7 C2 113.1(6) . . ?
C8 C7 C9 109.2(7) . . ?
C2 C7 C9 109.5(6) . . ?
C8 C7 C10 106.2(6) . . ?
C2 C7 C10 112.7(6) . . ?
C9 C7 C10 105.8(6) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13' C11 C14 106.7(14) . . ?
C13' C11 C12' 89.5(14) . . ?
C14 C11 C12' 124.7(14) . . ?
C13' C11 C14' 121.2(15) . . ?
C14 C11 C14' 15.0(13) . . ?
C12' C11 C14' 117.0(15) . . ?
C13' C11 C12 118.0(14) . . ?
C14 C11 C12 103.9(13) . . ?
C12' C11 C12 30.0(9) . . ?
C14' C11 C12 92.1(14) . . ?
C13' C11 C4 107.9(13) . . ?
C14 C11 C4 112.7(12) . . ?
C12' C11 C4 111.4(10) . . ?
C14' C11 C4 108.6(12) . . ?
C12 C11 C4 107.8(9) . . ?
C13' C11 C13 14.9(14) . . ?
C14 C11 C13 94.7(13) . . ?
C12' C11 C13 103.8(13) . . ?
C14' C11 C13 109.6(13) . . ?
C12 C11 C13 130.9(14) . . ?
C4 C11 C13 105.9(12) . . ?
N1 C15 C6 113.4(6) . . ?
N1 C15 H15A 108.9 . . ?
C6 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C6 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C21 117.0(7) . . ?
C17 C16 N1 126.4(7) . . ?
C21 C16 N1 116.6(6) . . ?
C18 C17 C16 121.2(8) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.1(8) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 122.5(8) . . ?
C18 C19 F1 118.2(8) . . ?
C20 C19 F1 119.3(9) . . ?
C19 C20 C21 119.1(9) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C16 121.1(8) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 106.9(14) . . ?
C25 C26 C27 105.1(17) . . ?
C26 C27 C28 108.6(16) . . ?
O2 C28 C27 99.2(12) . . ?
O2 C25' C26' 106.8(18) . . ?
C25' C26' C27' 96(2) . . ?
C26' C27' C28' 103(2) . . ?
O2 C28' C27' 96.2(15) . . ?
O1 Li1 O2 132.2(8) 11_554 . ?
O1 Li1 N1 94.8(5) 11_554 . ?
O2 Li1 N1 122.1(7) . . ?
O1 Li1 C1 26.8(3) 11_554 11_554 ?
O2 Li1 C1 105.4(6) . 11_554 ?
N1 Li1 C1 116.6(5) . 11_554 ?
O1 Li1 Yb1 45.9(3) 11_554 . ?
O2 Li1 Yb1 148.6(8) . . ?
N1 Li1 Yb1 49.2(3) . . ?
C1 Li1 Yb1 68.0(3) 11_554 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 1412812'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H86 F2 Li2 N3 O4 Si2 Sm'
_chemical_formula_sum            'C56 H86 F2 Li2 N3 O4 Si2 Sm'
_chemical_formula_weight         1123.69

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_Int_Tables_number      110

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'-x, y, z+1/2'
'y, x+1/2, z+3/4'
'x+1/2, -y+1/2, z'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1, z+5/4'
'x+1, -y+1, z+1/2'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   21.2389(14)
_cell_length_b                   21.2389(14)
_cell_length_c                   27.1250(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12235.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    14842
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4712
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24559
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5573
_reflns_number_gt                4818
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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)+(0.0500P)²+19.8856P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_number_reflns         5573
_refine_ls_number_parameters     307
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.5000 0.5000 0.12068(8) 0.03837(12) Uani 1 2 d S . .
Si1 Si 0.51651(9) 0.43090(10) 0.00623(6) 0.0663(5) Uani 1 1 d . B .
F1 F 0.6099(2) 0.8186(2) 0.1147(2) 0.1177(17) Uani 1 1 d . B .
O1 O 0.39772(17) 0.50736(16) 0.14727(15) 0.0457(9) Uani 1 1 d . . .
O2 O 0.6336(3) 0.5689(3) 0.25275(19) 0.106(2) Uani 1 1 d D . .
N1 N 0.5095(2) 0.5902(2) 0.17390(19) 0.0495(11) Uani 1 1 d . . .
N2 N 0.5000 0.5000 0.0362(3) 0.050(2) Uani 1 2 d S . .
C1 C 0.3654(2) 0.5600(2) 0.16107(17) 0.0410(11) Uani 1 1 d . . .
C2 C 0.3029(2) 0.5713(2) 0.14406(19) 0.0406(11) Uani 1 1 d . . .
C3 C 0.2747(2) 0.6266(3) 0.1605(2) 0.0490(13) Uani 1 1 d . . .
H3 H 0.2341 0.6358 0.1486 0.059 Uiso 1 1 calc R . .
C4 C 0.3022(2) 0.6696(3) 0.1934(2) 0.0517(13) Uani 1 1 d . A .
C5 C 0.3622(2) 0.6553(3) 0.2092(2) 0.0482(13) Uani 1 1 d . A .
H5 H 0.3822 0.6828 0.2314 0.058 Uiso 1 1 calc R . .
C6 C 0.3941(2) 0.6020(3) 0.1936(2) 0.0460(13) Uani 1 1 d . . .
C7 C 0.2683(2) 0.5253(3) 0.1105(2) 0.0511(14) Uani 1 1 d . . .
C8 C 0.3026(3) 0.5150(3) 0.0621(2) 0.0617(16) Uani 1 1 d . . .
H8A H 0.3055 0.5545 0.0444 0.093 Uiso 1 1 calc R . .
H8B H 0.2796 0.4846 0.0423 0.093 Uiso 1 1 calc R . .
H8C H 0.3446 0.4991 0.0686 0.093 Uiso 1 1 calc R . .
C9 C 0.2594(3) 0.4624(3) 0.1376(3) 0.074(2) Uani 1 1 d . . .
H9A H 0.2290 0.4367 0.1200 0.111 Uiso 1 1 calc R . .
H9B H 0.2441 0.4703 0.1707 0.111 Uiso 1 1 calc R . .
H9C H 0.2993 0.4403 0.1393 0.111 Uiso 1 1 calc R . .
C10 C 0.2010(3) 0.5484(3) 0.0969(3) 0.0648(17) Uani 1 1 d . . .
H10A H 0.2039 0.5886 0.0800 0.097 Uiso 1 1 calc R . .
H10B H 0.1763 0.5534 0.1267 0.097 Uiso 1 1 calc R . .
H10C H 0.1810 0.5178 0.0755 0.097 Uiso 1 1 calc R . .
C11 C 0.2679(3) 0.7308(3) 0.2090(3) 0.0686(19) Uani 1 1 d D . .
C12 C 0.2970(8) 0.7558(7) 0.2578(5) 0.073(3) Uiso 0.50 1 d PD A 1
C13 C 0.2528(8) 0.7657(9) 0.1589(6) 0.073(3) Uiso 0.50 1 d PD A 1
C14 C 0.1996(7) 0.7211(10) 0.2208(6) 0.073(3) Uiso 0.50 1 d PD A 1
C12' C 0.3098(8) 0.7755(8) 0.2351(6) 0.080(3) Uiso 0.50 1 d PD A 2
C13' C 0.2677(10) 0.7752(8) 0.1671(6) 0.080(3) Uiso 0.50 1 d PD A 2
C14' C 0.2053(7) 0.7154(11) 0.2340(7) 0.080(3) Uiso 0.50 1 d PD A 2
C15 C 0.4606(2) 0.5884(3) 0.2118(2) 0.0522(14) Uani 1 1 d . B .
H15A H 0.4713 0.6192 0.2373 0.063 Uiso 1 1 calc R . .
H15B H 0.4610 0.5467 0.2271 0.063 Uiso 1 1 calc R . .
C16 C 0.5327(2) 0.6497(3) 0.1606(2) 0.0517(14) Uani 1 1 d . B .
C17 C 0.5149(3) 0.7077(3) 0.1817(3) 0.0621(16) Uani 1 1 d . . .
H17 H 0.4839 0.7084 0.2064 0.075 Uiso 1 1 calc R B .
C18 C 0.5420(4) 0.7632(3) 0.1666(3) 0.079(2) Uani 1 1 d . B .
H18 H 0.5305 0.8014 0.1817 0.094 Uiso 1 1 calc R . .
C19 C 0.5849(4) 0.7627(3) 0.1304(3) 0.079(2) Uani 1 1 d . . .
C20 C 0.6048(3) 0.7082(4) 0.1077(3) 0.083(2) Uani 1 1 d . B .
H20 H 0.6354 0.7088 0.0827 0.099 Uiso 1 1 calc R . .
C21 C 0.5776(3) 0.6522(3) 0.1235(3) 0.0652(16) Uani 1 1 d . . .
H21 H 0.5902 0.6144 0.1084 0.078 Uiso 1 1 calc R B .
C22 C 0.4433(4) 0.3911(4) -0.0169(3) 0.095(3) Uani 1 1 d . . .
H22A H 0.4106 0.3937 0.0080 0.142 Uiso 1 1 calc R B .
H22B H 0.4524 0.3472 -0.0239 0.142 Uiso 1 1 calc R . .
H22C H 0.4291 0.4117 -0.0468 0.142 Uiso 1 1 calc R . .
C23 C 0.5573(3) 0.3747(3) 0.0492(3) 0.0717(19) Uani 1 1 d . . .
H23A H 0.6011 0.3869 0.0527 0.108 Uiso 1 1 calc R B .
H23B H 0.5549 0.3324 0.0359 0.108 Uiso 1 1 calc R . .
H23C H 0.5369 0.3759 0.0812 0.108 Uiso 1 1 calc R . .
C24 C 0.5705(4) 0.4397(5) -0.0485(3) 0.098(3) Uani 1 1 d . . .
H24A H 0.5570 0.4753 -0.0682 0.147 Uiso 1 1 calc R B .
H24B H 0.5690 0.4017 -0.0683 0.147 Uiso 1 1 calc R . .
H24C H 0.6132 0.4466 -0.0371 0.147 Uiso 1 1 calc R . .
C25 C 0.6131(8) 0.6224(7) 0.2819(6) 0.090(3) Uiso 0.50 1 d PD B 1
C26 C 0.6570(8) 0.6323(8) 0.3238(7) 0.090(3) Uiso 0.50 1 d PD B 1
C27 C 0.7014(8) 0.5767(7) 0.3175(6) 0.090(3) Uiso 0.50 1 d PD B 1
C28 C 0.6727(8) 0.5262(6) 0.2803(6) 0.090(3) Uiso 0.50 1 d PD B 1
C25' C 0.5973(9) 0.6001(10) 0.2911(6) 0.113(4) Uiso 0.50 1 d PD B 2
C26' C 0.6436(10) 0.6052(10) 0.3319(8) 0.113(4) Uiso 0.50 1 d PD B 2
C27' C 0.6778(10) 0.5464(10) 0.3264(7) 0.113(4) Uiso 0.50 1 d PD B 2
C28' C 0.6946(6) 0.5504(10) 0.2707(6) 0.113(4) Uiso 0.50 1 d PD B 2
Li1 Li 0.5986(5) 0.5588(6) 0.1903(4) 0.067(3) 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
Sm1 N2 2.291(8) . ?
Sm1 O1 2.294(4) 11_554 ?
Sm1 O1 2.294(4) . ?
Sm1 N1 2.407(5) . ?
Sm1 N1 2.407(5) 11_554 ?
Sm1 Li1 3.083(10) . ?
Sm1 Li1 3.083(10) 11_554 ?
Sm1 Si1 3.452(3) 11_554 ?
Si1 N2 1.714(4) . ?
Si1 C22 1.878(7) . ?
Si1 C23 1.879(8) . ?
Si1 C24 1.884(7) . ?
F1 C19 1.370(8) . ?
O1 C1 1.364(6) . ?
O1 Li1 1.828(11) 11_554 ?
O2 C28' 1.440(9) . ?
O2 C28 1.440(9) . ?
O2 C25 1.452(9) . ?
O2 C25' 1.453(9) . ?
O2 Li1 1.863(11) . ?
N1 C16 1.404(8) . ?
N1 C15 1.460(7) . ?
N1 Li1 2.056(11) . ?
N2 Si1 1.714(4) 11_554 ?
C1 C6 1.396(7) . ?
C1 C2 1.424(7) . ?
C1 Li1 2.753(12) 11_554 ?
C2 C3 1.392(7) . ?
C2 C7 1.525(7) . ?
C3 C4 1.407(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.377(7) . ?
C4 C11 1.548(9) . ?
C5 C6 1.386(8) . ?
C5 H5 0.9400 . ?
C6 C15 1.524(7) . ?
C7 C8 1.516(8) . ?
C7 C9 1.537(9) . ?
C7 C10 1.556(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12' 1.482(13) . ?
C11 C13' 1.476(15) . ?
C11 C14 1.498(15) . ?
C11 C14' 1.527(15) . ?
C11 C12 1.555(13) . ?
C11 C13 1.579(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C21 1.388(9) . ?
C16 C17 1.410(8) . ?
C17 C18 1.374(10) . ?
C17 H17 0.9400 . ?
C18 C19 1.340(11) . ?
C18 H18 0.9400 . ?
C19 C20 1.377(10) . ?
C20 C21 1.389(10) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.486(16) . ?
C26 C27 1.523(16) . ?
C27 C28 1.594(16) . ?
C25' C26' 1.485(17) . ?
C26' C27' 1.452(17) . ?
C27' C28' 1.556(17) . ?
Li1 O1 1.828(11) 11_554 ?
Li1 C1 2.753(12) 11_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sm1 O1 108.32(11) . 11_554 ?
N2 Sm1 O1 108.32(11) . . ?
O1 Sm1 O1 143.4(2) 11_554 . ?
N2 Sm1 N1 126.85(14) . . ?
O1 Sm1 N1 77.68(14) 11_554 . ?
O1 Sm1 N1 80.58(14) . . ?
N2 Sm1 N1 126.85(14) . 11_554 ?
O1 Sm1 N1 80.58(14) 11_554 11_554 ?
O1 Sm1 N1 77.68(14) . 11_554 ?
N1 Sm1 N1 106.3(3) . 11_554 ?
N2 Sm1 Li1 127.8(2) . . ?
O1 Sm1 Li1 36.1(2) 11_554 . ?
O1 Sm1 Li1 115.0(2) . . ?
N1 Sm1 Li1 41.7(2) . . ?
N1 Sm1 Li1 90.7(3) 11_554 . ?
N2 Sm1 Li1 127.8(2) . 11_554 ?
O1 Sm1 Li1 115.0(2) 11_554 11_554 ?
O1 Sm1 Li1 36.1(2) . 11_554 ?
N1 Sm1 Li1 90.7(3) . 11_554 ?
N1 Sm1 Li1 41.7(2) 11_554 11_554 ?
Li1 Sm1 Li1 104.5(5) . 11_554 ?
N2 Sm1 Si1 25.92(4) . 11_554 ?
O1 Sm1 Si1 114.07(11) 11_554 11_554 ?
O1 Sm1 Si1 99.07(11) . 11_554 ?
N1 Sm1 Si1 102.09(14) . 11_554 ?
N1 Sm1 Si1 150.37(14) 11_554 11_554 ?
Li1 Sm1 Si1 116.6(2) . 11_554 ?
Li1 Sm1 Si1 130.8(2) 11_554 11_554 ?
N2 Si1 C22 112.0(3) . . ?
N2 Si1 C23 110.1(3) . . ?
C22 Si1 C23 107.6(4) . . ?
N2 Si1 C24 114.4(4) . . ?
C22 Si1 C24 106.6(4) . . ?
C23 Si1 C24 105.7(4) . . ?
C1 O1 Li1 118.4(5) . 11_554 ?
C1 O1 Sm1 128.2(3) . . ?
Li1 O1 Sm1 96.2(4) 11_554 . ?
C28' O2 C28 29.8(9) . . ?
C28' O2 C25 107.4(11) . . ?
C28 O2 C25 112.6(10) . . ?
C28' O2 C25' 111.1(11) . . ?
C28 O2 C25' 102.8(11) . . ?
C25 O2 C25' 25.1(11) . . ?
C28' O2 Li1 129.5(9) . . ?
C28 O2 Li1 129.1(8) . . ?
C25 O2 Li1 117.8(8) . . ?
C25' O2 Li1 119.5(9) . . ?
C16 N1 C15 117.0(5) . . ?
C16 N1 Li1 91.3(5) . . ?
C15 N1 Li1 119.6(5) . . ?
C16 N1 Sm1 126.3(4) . . ?
C15 N1 Sm1 110.0(3) . . ?
Li1 N1 Sm1 87.0(3) . . ?
Si1 N2 Si1 123.3(5) . 11_554 ?
Si1 N2 Sm1 118.3(3) . . ?
Si1 N2 Sm1 118.3(3) 11_554 . ?
O1 C1 C6 118.5(4) . . ?
O1 C1 C2 121.2(4) . . ?
C6 C1 C2 120.3(4) . . ?
O1 C1 Li1 35.7(3) . 11_554 ?
C6 C1 Li1 106.4(4) . 11_554 ?
C2 C1 Li1 120.4(4) . 11_554 ?
C3 C2 C1 116.1(5) . . ?
C3 C2 C7 121.6(5) . . ?
C1 C2 C7 122.3(4) . . ?
C2 C3 C4 124.9(5) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 116.0(5) . . ?
C5 C4 C11 122.5(5) . . ?
C3 C4 C11 121.5(5) . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 C15 120.7(5) . . ?
C1 C6 C15 119.2(5) . . ?
C8 C7 C2 112.2(5) . . ?
C8 C7 C9 110.4(5) . . ?
C2 C7 C9 109.3(5) . . ?
C8 C7 C10 106.3(5) . . ?
C2 C7 C10 112.4(5) . . ?
C9 C7 C10 105.9(5) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12' C11 C13' 87.7(11) . . ?
C12' C11 C14 124.6(11) . . ?
C13' C11 C14 104.6(11) . . ?
C12' C11 C14' 116.6(12) . . ?
C13' C11 C14' 118.5(12) . . ?
C14 C11 C14' 15.0(10) . . ?
C12' C11 C4 112.5(8) . . ?
C13' C11 C4 109.1(10) . . ?
C14 C11 C4 113.5(9) . . ?
C14' C11 C4 110.6(10) . . ?
C12' C11 C12 30.1(7) . . ?
C13' C11 C12 116.0(11) . . ?
C14 C11 C12 104.4(10) . . ?
C14' C11 C12 92.3(11) . . ?
C4 C11 C12 109.3(7) . . ?
C12' C11 C13 103.4(11) . . ?
C13' C11 C13 15.9(10) . . ?
C14 C11 C13 93.1(10) . . ?
C14' C11 C13 107.9(10) . . ?
C4 C11 C13 104.8(9) . . ?
C12 C11 C13 130.7(11) . . ?
N1 C15 C6 115.3(5) . . ?
N1 C15 H15A 108.5 . . ?
C6 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C6 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C21 C16 N1 117.5(5) . . ?
C21 C16 C17 116.4(6) . . ?
N1 C16 C17 126.0(5) . . ?
C18 C17 C16 121.2(7) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 F1 118.9(7) . . ?
C18 C19 C20 122.9(7) . . ?
F1 C19 C20 118.2(8) . . ?
C19 C20 C21 117.0(7) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 H20 121.5 . . ?
C20 C21 C16 122.8(6) . . ?
C20 C21 H21 118.6 . . ?
C16 C21 H21 118.6 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 109.9(12) . . ?
C25 C26 C27 101.1(13) . . ?
C26 C27 C28 110.9(13) . . ?
O2 C28 C27 97.2(10) . . ?
O2 C25' C26' 102.5(14) . . ?
C27' C26' C25' 101.1(17) . . ?
C26' C27' C28' 99.6(16) . . ?
O2 C28' C27' 97.9(12) . . ?
O1 Li1 O2 130.7(7) 11_554 . ?
O1 Li1 N1 98.7(5) 11_554 . ?
O2 Li1 N1 121.8(6) . . ?
O1 Li1 C1 25.8(2) 11_554 11_554 ?
O2 Li1 C1 104.8(5) . 11_554 ?
N1 Li1 C1 119.4(5) . 11_554 ?
O1 Li1 Sm1 47.7(2) 11_554 . ?
O2 Li1 Sm1 151.0(6) . . ?
N1 Li1 Sm1 51.2(2) . . ?
C1 Li1 Sm1 69.0(3) 11_554 . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.081
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex4
_database_code_depnum_ccdc_archive 'CCDC 1412813'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H86 F2 Li2 N3 Nd O4 Si2'
_chemical_formula_sum            'C56 H86 F2 Li2 N3 Nd O4 Si2'
_chemical_formula_weight         1117.58

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_Int_Tables_number      110

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'-x, y, z+1/2'
'y, x+1/2, z+3/4'
'x+1/2, -y+1/2, z'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1, z+5/4'
'x+1, -y+1, z+1/2'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   21.2689(13)
_cell_length_b                   21.2689(13)
_cell_length_c                   27.1676(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12289.7(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    21168
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       platelet
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4696
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30256
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.49
_reflns_number_total             5690
_reflns_number_gt                4250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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)+(0.0118P)²+84.9012P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_number_reflns         5690
_refine_ls_number_parameters     227
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.5000 0.5000 0.12016(9) 0.04153(18) Uani 1 2 d S . .
Si1 Si 0.51648(16) 0.43095(17) 0.00520(11) 0.0600(9) Uani 1 1 d U . .
F1 F 0.6095(4) 0.8192(4) 0.1144(4) 0.125(3) Uani 1 1 d . . .
O1 O 0.3969(3) 0.5083(3) 0.1491(2) 0.0391(15) Uani 1 1 d . . .
N1 N 0.5095(4) 0.5909(4) 0.1734(3) 0.051(2) Uani 1 1 d . B .
N2 N 0.5000 0.5000 0.0342(4) 0.051(3) Uani 1 2 d S . .
C1 C 0.3651(5) 0.5597(5) 0.1617(3) 0.0400(9) Uani 1 1 d . . .
C2 C 0.3036(4) 0.5703(5) 0.1453(3) 0.0400(9) Uani 1 1 d . . .
C3 C 0.2749(4) 0.6271(5) 0.1613(3) 0.0400(9) Uani 1 1 d . . .
H3 H 0.2344 0.6364 0.1495 0.048 Uiso 1 1 calc R . .
C4 C 0.3030(4) 0.6701(5) 0.1935(3) 0.0400(9) Uani 1 1 d . A .
C5 C 0.3622(4) 0.6563(5) 0.2092(3) 0.0400(9) Uani 1 1 d . . .
H5 H 0.3825 0.6842 0.2308 0.048 Uiso 1 1 calc R . .
C6 C 0.3940(4) 0.6012(5) 0.1941(3) 0.0400(9) Uani 1 1 d . . .
C7 C 0.2662(5) 0.5247(5) 0.1114(4) 0.045(3) Uani 1 1 d . . .
C8 C 0.3025(5) 0.5144(5) 0.0636(4) 0.055(3) Uani 1 1 d . . .
H8A H 0.3043 0.5535 0.0453 0.082 Uiso 1 1 calc R . .
H8B H 0.2813 0.4827 0.0439 0.082 Uiso 1 1 calc R . .
H8C H 0.3448 0.5004 0.0711 0.082 Uiso 1 1 calc R . .
C9 C 0.2594(5) 0.4619(5) 0.1390(4) 0.057(3) Uani 1 1 d . . .
H9A H 0.2285 0.4359 0.1223 0.085 Uiso 1 1 calc R . .
H9B H 0.2457 0.4699 0.1724 0.085 Uiso 1 1 calc R . .
H9C H 0.2996 0.4404 0.1395 0.085 Uiso 1 1 calc R . .
C10 C 0.2000(5) 0.5483(6) 0.0978(4) 0.065(4) Uani 1 1 d . . .
H10A H 0.2032 0.5886 0.0813 0.097 Uiso 1 1 calc R . .
H10B H 0.1751 0.5530 0.1275 0.097 Uiso 1 1 calc R . .
H10C H 0.1799 0.5183 0.0761 0.097 Uiso 1 1 calc R . .
C11 C 0.2682(4) 0.7313(6) 0.2078(4) 0.068(4) Uani 1 1 d D . .
C12 C 0.2943(13) 0.7588(14) 0.2561(8) 0.078(6) Uiso 0.50 1 d PD A 1
H12A H 0.3384 0.7691 0.2518 0.117 Uiso 0.50 1 calc PR A 1
H12B H 0.2899 0.7281 0.2822 0.117 Uiso 0.50 1 calc PR A 1
H12C H 0.2711 0.7966 0.2645 0.117 Uiso 0.50 1 calc PR A 1
C13 C 0.2565(17) 0.7633(14) 0.1580(8) 0.078(6) Uiso 0.50 1 d PD A 1
H13A H 0.2963 0.7762 0.1438 0.117 Uiso 0.50 1 calc PR A 1
H13B H 0.2300 0.8000 0.1628 0.117 Uiso 0.50 1 calc PR A 1
H13C H 0.2356 0.7342 0.1360 0.117 Uiso 0.50 1 calc PR A 1
C14 C 0.2007(9) 0.7176(18) 0.2200(11) 0.078(6) Uiso 0.50 1 d PD A 1
H14A H 0.1796 0.7011 0.1911 0.117 Uiso 0.50 1 calc PR A 1
H14B H 0.1801 0.7560 0.2305 0.117 Uiso 0.50 1 calc PR A 1
H14C H 0.1988 0.6868 0.2463 0.117 Uiso 0.50 1 calc PR A 1
C12' C 0.3097(15) 0.7796(14) 0.2315(12) 0.110(8) Uiso 0.50 1 d PD A 2
H12D H 0.3242 0.7641 0.2631 0.166 Uiso 0.50 1 calc PR A 2
H12E H 0.2862 0.8182 0.2363 0.166 Uiso 0.50 1 calc PR A 2
H12F H 0.3456 0.7879 0.2104 0.166 Uiso 0.50 1 calc PR A 2
C13' C 0.268(2) 0.7791(16) 0.1682(11) 0.110(8) Uiso 0.50 1 d PD A 2
H13D H 0.2417 0.7645 0.1412 0.166 Uiso 0.50 1 calc PR A 2
H13E H 0.3104 0.7857 0.1564 0.166 Uiso 0.50 1 calc PR A 2
H13F H 0.2511 0.8183 0.1809 0.166 Uiso 0.50 1 calc PR A 2
C14' C 0.2094(13) 0.714(2) 0.2359(13) 0.110(8) Uiso 0.50 1 d PD A 2
H14D H 0.2195 0.6824 0.2606 0.166 Uiso 0.50 1 calc PR A 2
H14E H 0.1783 0.6971 0.2134 0.166 Uiso 0.50 1 calc PR A 2
H14F H 0.1925 0.7510 0.2520 0.166 Uiso 0.50 1 calc PR A 2
C15 C 0.4603(5) 0.5899(5) 0.2112(4) 0.050(3) Uani 1 1 d . . .
H15A H 0.4707 0.6218 0.2359 0.060 Uiso 1 1 calc R . .
H15B H 0.4617 0.5489 0.2276 0.060 Uiso 1 1 calc R . .
C16 C 0.5330(5) 0.6510(5) 0.1620(4) 0.0654(14) Uani 1 1 d D B .
C17 C 0.5149(6) 0.7085(5) 0.1832(5) 0.0654(14) Uani 1 1 d D . .
H17 H 0.4845 0.7096 0.2082 0.078 Uiso 1 1 calc R . .
C18 C 0.5419(6) 0.7626(6) 0.1670(4) 0.0654(14) Uani 1 1 d . . .
H18 H 0.5302 0.8011 0.1813 0.078 Uiso 1 1 calc R . .
C19 C 0.5846(5) 0.7619(6) 0.1312(4) 0.0654(14) Uani 1 1 d . . .
C20 C 0.6039(5) 0.7100(5) 0.1076(5) 0.0654(14) Uani 1 1 d . . .
H20 H 0.6333 0.7116 0.0818 0.078 Uiso 1 1 calc R . .
C21 C 0.5774(4) 0.6530(5) 0.1239(4) 0.0654(14) Uani 1 1 d D B .
H21 H 0.5899 0.6152 0.1089 0.078 Uiso 1 1 calc R . .
C22 C 0.4430(6) 0.3886(7) -0.0168(5) 0.082(2) Uani 1 1 d U . .
H22A H 0.4124 0.3873 0.0096 0.123 Uiso 1 1 calc R . .
H22B H 0.4538 0.3460 -0.0265 0.123 Uiso 1 1 calc R . .
H22C H 0.4254 0.4108 -0.0448 0.123 Uiso 1 1 calc R . .
C23 C 0.5572(7) 0.3747(6) 0.0491(5) 0.082(2) Uani 1 1 d . . .
H23A H 0.5929 0.3957 0.0642 0.123 Uiso 1 1 calc R . .
H23B H 0.5716 0.3381 0.0311 0.123 Uiso 1 1 calc R . .
H23C H 0.5279 0.3618 0.0745 0.123 Uiso 1 1 calc R . .
C24 C 0.5715(6) 0.4389(6) -0.0491(4) 0.082(2) Uani 1 1 d . . .
H24A H 0.5558 0.4709 -0.0712 0.123 Uiso 1 1 calc R . .
H24B H 0.5740 0.3990 -0.0663 0.123 Uiso 1 1 calc R . .
H24C H 0.6130 0.4507 -0.0375 0.123 Uiso 1 1 calc R . .
O2 O 0.6231(10) 0.5545(10) 0.2597(8) 0.091(4) Uiso 0.50 1 d PD B 1
C25 C 0.6040(13) 0.6034(13) 0.2919(10) 0.091(4) Uiso 0.50 1 d PD B 1
H25A H 0.5714 0.5873 0.3141 0.109 Uiso 0.50 1 calc PR B 1
H25B H 0.5854 0.6375 0.2725 0.109 Uiso 0.50 1 calc PR B 1
C26 C 0.6576(12) 0.6296(13) 0.3223(11) 0.091(4) Uiso 0.50 1 d PD B 1
H26A H 0.6722 0.6702 0.3096 0.109 Uiso 0.50 1 calc PR B 1
H26B H 0.6460 0.6340 0.3571 0.109 Uiso 0.50 1 calc PR B 1
C27 C 0.7048(13) 0.5796(13) 0.3150(11) 0.091(4) Uiso 0.50 1 d PD B 1
H27A H 0.7184 0.5630 0.3469 0.109 Uiso 0.50 1 calc PR B 1
H27B H 0.7417 0.5967 0.2980 0.109 Uiso 0.50 1 calc PR B 1
C28 C 0.6749(12) 0.5268(12) 0.2839(11) 0.091(4) Uiso 0.50 1 d PD B 1
H28A H 0.7052 0.5104 0.2599 0.109 Uiso 0.50 1 calc PR B 1
H28B H 0.6610 0.4921 0.3050 0.109 Uiso 0.50 1 calc PR B 1
O2' O 0.6409(7) 0.5800(7) 0.2483(5) 0.042(4) Uiso 0.50 1 d PD B 2
C25' C 0.6140(17) 0.6221(14) 0.2830(9) 0.114(7) Uiso 0.50 1 d PD B 2
H25C H 0.5680 0.6206 0.2817 0.137 Uiso 0.50 1 calc PR B 2
H25D H 0.6279 0.6654 0.2768 0.137 Uiso 0.50 1 calc PR B 2
C26' C 0.6377(16) 0.5991(17) 0.3316(11) 0.114(7) Uiso 0.50 1 d PD B 2
H26C H 0.6570 0.6341 0.3495 0.137 Uiso 0.50 1 calc PR B 2
H26D H 0.6024 0.5834 0.3511 0.137 Uiso 0.50 1 calc PR B 2
C27' C 0.6834(18) 0.5496(17) 0.3253(10) 0.114(7) Uiso 0.50 1 d PD B 2
H27C H 0.6670 0.5091 0.3368 0.137 Uiso 0.50 1 calc PR B 2
H27D H 0.7226 0.5591 0.3428 0.137 Uiso 0.50 1 calc PR B 2
C28' C 0.6932(12) 0.5494(17) 0.2701(9) 0.114(7) Uiso 0.50 1 d PD B 2
H28C H 0.7322 0.5716 0.2618 0.137 Uiso 0.50 1 calc PR B 2
H28D H 0.6964 0.5061 0.2580 0.137 Uiso 0.50 1 calc PR B 2
Li1 Li 0.5992(8) 0.5596(9) 0.1914(7) 0.051(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
Nd1 O1 2.337(6) 11_554 ?
Nd1 O1 2.337(6) . ?
Nd1 N2 2.335(10) . ?
Nd1 N1 2.422(8) 11_554 ?
Nd1 N1 2.422(8) . ?
Nd1 Li1 3.132(18) 11_554 ?
Nd1 Si1 3.469(4) 11_554 ?
Si1 N2 1.703(6) . ?
Si1 C24 1.890(11) . ?
Si1 C23 1.898(14) . ?
Si1 C22 1.900(14) . ?
F1 C19 1.403(14) . ?
O1 C1 1.332(11) . ?
O1 Li1 1.848(18) 11_554 ?
N1 C16 1.409(14) . ?
N1 C15 1.466(13) . ?
N1 Li1 2.08(2) . ?
N2 Si1 1.703(6) 11_554 ?
C1 C6 1.390(13) . ?
C1 C2 1.400(13) . ?
C1 Li1 2.77(2) 11_554 ?
C2 C3 1.422(13) . ?
C2 C7 1.556(14) . ?
C3 C4 1.400(13) . ?
C3 H3 0.9400 . ?
C4 C5 1.361(12) . ?
C4 C11 1.547(14) . ?
C5 C6 1.413(13) . ?
C5 H5 0.9400 . ?
C6 C15 1.506(13) . ?
C7 C8 1.527(14) . ?
C7 C9 1.537(13) . ?
C7 C10 1.542(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C13' 1.480(18) . ?
C11 C14 1.501(17) . ?
C11 C12' 1.502(17) . ?
C11 C14' 1.512(18) . ?
C11 C13 1.534(17) . ?
C11 C12 1.541(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C12' H12D 0.9700 . ?
C12' H12E 0.9700 . ?
C12' H12F 0.9700 . ?
C13' H13D 0.9700 . ?
C13' H13E 0.9700 . ?
C13' H13F 0.9700 . ?
C14' H14D 0.9700 . ?
C14' H14E 0.9700 . ?
C14' H14F 0.9700 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C21 1.402(9) . ?
C16 C17 1.405(9) . ?
C16 Li1 2.53(2) . ?
C17 C18 1.359(16) . ?
C17 H17 0.9400 . ?
C18 C19 1.332(16) . ?
C18 H18 0.9400 . ?
C19 C20 1.340(15) . ?
C20 C21 1.409(14) . ?
C20 H20 0.9400 . ?
C21 Li1 2.74(2) . ?
C21 H21 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
O2 C28 1.412(10) . ?
O2 C25 1.421(10) . ?
O2 Li1 1.92(3) . ?
C25 C26 1.514(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.475(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.544(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
O2' C28' 1.420(10) . ?
O2' C25' 1.419(10) . ?
O2' Li1 1.83(2) . ?
C25' C26' 1.495(19) . ?
C25' H25C 0.9800 . ?
C25' H25D 0.9800 . ?
C26' C27' 1.443(18) . ?
C26' H26C 0.9800 . ?
C26' H26D 0.9800 . ?
C27' C28' 1.513(18) . ?
C27' H27C 0.9800 . ?
C27' H27D 0.9800 . ?
C28' H28C 0.9800 . ?
C28' H28D 0.9800 . ?
Li1 O1 1.848(18) 11_554 ?
Li1 C1 2.77(2) 11_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O1 140.7(3) 11_554 . ?
O1 Nd1 N2 109.65(15) 11_554 . ?
O1 Nd1 N2 109.65(15) . . ?
O1 Nd1 N1 79.5(3) 11_554 11_554 ?
O1 Nd1 N1 77.4(3) . 11_554 ?
N2 Nd1 N1 126.7(2) . 11_554 ?
O1 Nd1 N1 77.4(3) 11_554 . ?
O1 Nd1 N1 79.5(3) . . ?
N2 Nd1 N1 126.7(2) . . ?
N1 Nd1 N1 106.7(4) 11_554 . ?
O1 Nd1 Li1 113.2(4) 11_554 11_554 ?
O1 Nd1 Li1 35.9(3) . 11_554 ?
N2 Nd1 Li1 128.2(4) . 11_554 ?
N1 Nd1 Li1 41.6(4) 11_554 11_554 ?
N1 Nd1 Li1 90.6(4) . 11_554 ?
O1 Nd1 Si1 115.43(16) 11_554 11_554 ?
O1 Nd1 Si1 100.14(16) . 11_554 ?
N2 Nd1 Si1 25.80(6) . 11_554 ?
N1 Nd1 Si1 150.1(2) 11_554 11_554 ?
N1 Nd1 Si1 102.0(2) . 11_554 ?
Li1 Nd1 Si1 131.3(3) 11_554 11_554 ?
N2 Si1 C24 114.3(5) . . ?
N2 Si1 C23 110.2(5) . . ?
C24 Si1 C23 105.3(6) . . ?
N2 Si1 C22 112.7(4) . . ?
C24 Si1 C22 107.8(6) . . ?
C23 Si1 C22 105.9(6) . . ?
C1 O1 Li1 120.3(8) . 11_554 ?
C1 O1 Nd1 128.7(6) . . ?
Li1 O1 Nd1 96.2(6) 11_554 . ?
C16 N1 C15 114.8(8) . . ?
C16 N1 Li1 90.9(8) . . ?
C15 N1 Li1 119.0(8) . . ?
C16 N1 Nd1 128.6(7) . . ?
C15 N1 Nd1 110.4(7) . . ?
Li1 N1 Nd1 87.8(5) . . ?
Si1 N2 Si1 124.9(7) . 11_554 ?
Si1 N2 Nd1 117.6(3) . . ?
Si1 N2 Nd1 117.6(3) 11_554 . ?
O1 C1 C6 117.5(9) . . ?
O1 C1 C2 121.6(9) . . ?
C6 C1 C2 120.8(9) . . ?
O1 C1 Li1 35.2(5) . 11_554 ?
C6 C1 Li1 106.1(8) . 11_554 ?
C2 C1 Li1 119.8(8) . 11_554 ?
C1 C2 C3 116.2(9) . . ?
C1 C2 C7 124.4(9) . . ?
C3 C2 C7 119.4(9) . . ?
C4 C3 C2 124.2(9) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C5 C4 C3 116.8(9) . . ?
C5 C4 C11 123.1(9) . . ?
C3 C4 C11 120.1(8) . . ?
C4 C5 C6 122.0(9) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 119.9(9) . . ?
C1 C6 C15 120.5(9) . . ?
C5 C6 C15 119.5(9) . . ?
C8 C7 C9 109.8(9) . . ?
C8 C7 C10 107.7(8) . . ?
C9 C7 C10 108.3(9) . . ?
C8 C7 C2 109.5(8) . . ?
C9 C7 C2 107.6(8) . . ?
C10 C7 C2 113.9(9) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13' C11 C14 107(2) . . ?
C13' C11 C12' 81(2) . . ?
C14 C11 C12' 127(2) . . ?
C13' C11 C14' 122(3) . . ?
C14 C11 C14' 18(2) . . ?
C12' C11 C14' 116(2) . . ?
C13' C11 C13 19(2) . . ?
C14 C11 C13 97.2(19) . . ?
C12' C11 C13 100(2) . . ?
C14' C11 C13 115(2) . . ?
C13' C11 C12 111(2) . . ?
C14 C11 C12 103.3(18) . . ?
C12' C11 C12 33.0(14) . . ?
C14' C11 C12 88(2) . . ?
C13 C11 C12 129.7(19) . . ?
C13' C11 C4 113(2) . . ?
C14 C11 C4 110.5(17) . . ?
C12' C11 C4 113.7(15) . . ?
C14' C11 C4 108(2) . . ?
C13 C11 C4 103.4(15) . . ?
C12 C11 C4 111.1(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12' H12D 109.5 . . ?
C11 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11 C13' H13D 109.5 . . ?
C11 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11 C14' H14D 109.5 . . ?
C11 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
N1 C15 C6 116.8(8) . . ?
N1 C15 H15A 108.1 . . ?
C6 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
C6 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C21 C16 C17 117.5(12) . . ?
C21 C16 N1 115.3(10) . . ?
C17 C16 N1 127.1(10) . . ?
C21 C16 Li1 83.1(8) . . ?
C17 C16 Li1 133.8(10) . . ?
N1 C16 Li1 55.3(7) . . ?
C18 C17 C16 119.3(13) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 121.0(13) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 124.5(13) . . ?
C18 C19 F1 119.0(12) . . ?
C20 C19 F1 116.4(11) . . ?
C19 C20 C21 115.9(12) . . ?
C19 C20 H20 122.1 . . ?
C21 C20 H20 122.1 . . ?
C16 C21 C20 121.8(11) . . ?
C16 C21 Li1 66.4(7) . . ?
C20 C21 Li1 140.0(8) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
Li1 C21 H21 67.9 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 O2 C25 104(2) . . ?
C28 O2 Li1 133(2) . . ?
C25 O2 Li1 118.5(18) . . ?
O2 C25 C26 113(2) . . ?
O2 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
O2 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 100(2) . . ?
C27 C26 H26A 111.8 . . ?
C25 C26 H26A 111.8 . . ?
C27 C26 H26B 111.8 . . ?
C25 C26 H26B 111.8 . . ?
H26A C26 H26B 109.5 . . ?
C26 C27 C28 109(2) . . ?
C26 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O2 C28 C27 106(2) . . ?
O2 C28 H28A 110.6 . . ?
C27 C28 H28A 110.6 . . ?
O2 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C28' O2' C25' 109(2) . . ?
C28' O2' Li1 128.4(17) . . ?
C25' O2' Li1 121.0(17) . . ?
O2' C25' C26' 104(2) . . ?
O2' C25' H25C 110.9 . . ?
C26' C25' H25C 110.9 . . ?
O2' C25' H25D 110.9 . . ?
C26' C25' H25D 110.9 . . ?
H25C C25' H25D 109.0 . . ?
C27' C26' C25' 111(3) . . ?
C27' C26' H26C 109.4 . . ?
C25' C26' H26C 109.4 . . ?
C27' C26' H26D 109.4 . . ?
C25' C26' H26D 109.4 . . ?
H26C C26' H26D 108.0 . . ?
C26' C27' C28' 102(2) . . ?
C26' C27' H27C 111.3 . . ?
C28' C27' H27C 111.3 . . ?
C26' C27' H27D 111.3 . . ?
C28' C27' H27D 111.3 . . ?
H27C C27' H27D 109.2 . . ?
O2' C28' C27' 108(2) . . ?
O2' C28' H28C 110.2 . . ?
C27' C28' H28C 110.2 . . ?
O2' C28' H28D 110.2 . . ?
C27' C28' H28D 110.2 . . ?
H28C C28' H28D 108.5 . . ?
O2' Li1 O1 133.5(11) . 11_554 ?
O2' Li1 O2 22.2(7) . . ?
O1 Li1 O2 122.9(12) 11_554 . ?
O2' Li1 N1 124.5(10) . . ?
O1 Li1 N1 98.3(8) 11_554 . ?
O2 Li1 N1 119.2(11) . . ?
O2' Li1 C16 110.7(9) . . ?
O1 Li1 C16 115.4(9) 11_554 . ?
O2 Li1 C16 119.6(10) . . ?
N1 Li1 C16 33.8(4) . . ?
O2' Li1 C21 118.3(10) . . ?
O1 Li1 C21 99.0(8) 11_554 . ?
O2 Li1 C21 136.9(11) . . ?
N1 Li1 C21 57.0(5) . . ?
C16 Li1 C21 30.5(3) . . ?
O2' Li1 C1 109.3(9) . 11_554 ?
O1 Li1 C1 24.5(4) 11_554 11_554 ?
O2 Li1 C1 99.0(10) . 11_554 ?
N1 Li1 C1 118.4(8) . 11_554 ?
C16 Li1 C1 139.9(8) . 11_554 ?
C21 Li1 C1 121.0(7) . 11_554 ?

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
O1 Nd1 O1 C1 86.3(7) 11_554 . . . ?
N2 Nd1 O1 C1 -93.7(7) . . . . ?
N1 Nd1 O1 C1 141.6(7) 11_554 . . . ?
N1 Nd1 O1 C1 31.6(7) . . . . ?
Li1 Nd1 O1 C1 137.5(10) 11_554 . . . ?
Si1 Nd1 O1 C1 -68.9(7) 11_554 . . . ?
O1 Nd1 O1 Li1 -51.2(6) 11_554 . . 11_554 ?
N2 Nd1 O1 Li1 128.8(6) . . . 11_554 ?
N1 Nd1 O1 Li1 4.0(7) 11_554 . . 11_554 ?
N1 Nd1 O1 Li1 -105.9(7) . . . 11_554 ?
Si1 Nd1 O1 Li1 153.6(6) 11_554 . . 11_554 ?
O1 Nd1 N1 C16 85.8(9) 11_554 . . . ?
O1 Nd1 N1 C16 -126.1(9) . . . . ?
N2 Nd1 N1 C16 -19.4(10) . . . . ?
N1 Nd1 N1 C16 160.6(10) 11_554 . . . ?
Li1 Nd1 N1 C16 -160.5(9) 11_554 . . . ?
Si1 Nd1 N1 C16 -27.9(9) 11_554 . . . ?
O1 Nd1 N1 C15 -123.8(6) 11_554 . . . ?
O1 Nd1 N1 C15 24.2(6) . . . . ?
N2 Nd1 N1 C15 131.0(5) . . . . ?
N1 Nd1 N1 C15 -49.0(5) 11_554 . . . ?
Li1 Nd1 N1 C15 -10.1(6) 11_554 . . . ?
Si1 Nd1 N1 C15 122.5(6) 11_554 . . . ?
O1 Nd1 N1 Li1 -3.6(6) 11_554 . . . ?
O1 Nd1 N1 Li1 144.5(6) . . . . ?
N2 Nd1 N1 Li1 -108.8(6) . . . . ?
N1 Nd1 N1 Li1 71.2(6) 11_554 . . . ?
Li1 Nd1 N1 Li1 110.1(8) 11_554 . . . ?
Si1 Nd1 N1 Li1 -117.3(6) 11_554 . . . ?
C24 Si1 N2 Si1 43.1(5) . . . 11_554 ?
C23 Si1 N2 Si1 161.5(5) . . . 11_554 ?
C22 Si1 N2 Si1 -80.4(5) . . . 11_554 ?
C24 Si1 N2 Nd1 -136.9(5) . . . . ?
C23 Si1 N2 Nd1 -18.5(5) . . . . ?
C22 Si1 N2 Nd1 99.6(5) . . . . ?
O1 Nd1 N2 Si1 72.0(2) 11_554 . . . ?
O1 Nd1 N2 Si1 -108.0(2) . . . . ?
N1 Nd1 N2 Si1 -19.4(3) 11_554 . . . ?
N1 Nd1 N2 Si1 160.6(3) . . . . ?
Li1 Nd1 N2 Si1 -72.4(4) 11_554 . . . ?
Si1 Nd1 N2 Si1 180.000(1) 11_554 . . . ?
O1 Nd1 N2 Si1 -108.0(2) 11_554 . . 11_554 ?
O1 Nd1 N2 Si1 72.0(2) . . . 11_554 ?
N1 Nd1 N2 Si1 160.6(3) 11_554 . . 11_554 ?
N1 Nd1 N2 Si1 -19.4(3) . . . 11_554 ?
Li1 Nd1 N2 Si1 107.6(4) 11_554 . . 11_554 ?
Li1 O1 C1 C6 78.7(12) 11_554 . . . ?
Nd1 O1 C1 C6 -50.3(11) . . . . ?
Li1 O1 C1 C2 -98.0(12) 11_554 . . . ?
Nd1 O1 C1 C2 133.1(8) . . . . ?
Nd1 O1 C1 Li1 -129.0(11) . . . 11_554 ?
O1 C1 C2 C3 -179.9(8) . . . . ?
C6 C1 C2 C3 3.6(14) . . . . ?
Li1 C1 C2 C3 139.0(8) 11_554 . . . ?
O1 C1 C2 C7 0.1(15) . . . . ?
C6 C1 C2 C7 -176.5(9) . . . . ?
Li1 C1 C2 C7 -41.0(12) 11_554 . . . ?
C1 C2 C3 C4 -3.1(14) . . . . ?
C7 C2 C3 C4 176.9(9) . . . . ?
C2 C3 C4 C5 1.5(14) . . . . ?
C2 C3 C4 C11 178.7(9) . . . . ?
C3 C4 C5 C6 -0.3(14) . . . . ?
C11 C4 C5 C6 -177.4(10) . . . . ?
O1 C1 C6 C5 -179.3(8) . . . . ?
C2 C1 C6 C5 -2.6(14) . . . . ?
Li1 C1 C6 C5 -143.3(9) 11_554 . . . ?
O1 C1 C6 C15 4.0(14) . . . . ?
C2 C1 C6 C15 -179.3(9) . . . . ?
Li1 C1 C6 C15 40.0(11) 11_554 . . . ?
C4 C5 C6 C1 0.9(14) . . . . ?
C4 C5 C6 C15 177.6(9) . . . . ?
C1 C2 C7 C8 -58.0(12) . . . . ?
C3 C2 C7 C8 122.0(10) . . . . ?
C1 C2 C7 C9 61.3(12) . . . . ?
C3 C2 C7 C9 -118.7(10) . . . . ?
C1 C2 C7 C10 -178.7(9) . . . . ?
C3 C2 C7 C10 1.3(13) . . . . ?
C5 C4 C11 C13' 102(2) . . . . ?
C3 C4 C11 C13' -75(2) . . . . ?
C5 C4 C11 C14 -137.9(15) . . . . ?
C3 C4 C11 C14 45.1(17) . . . . ?
C5 C4 C11 C12' 12(2) . . . . ?
C3 C4 C11 C12' -165.1(17) . . . . ?
C5 C4 C11 C14' -118.6(18) . . . . ?
C3 C4 C11 C14' 64(2) . . . . ?
C5 C4 C11 C13 119.0(15) . . . . ?
C3 C4 C11 C13 -58.0(17) . . . . ?
C5 C4 C11 C12 -23.8(18) . . . . ?
C3 C4 C11 C12 159.2(15) . . . . ?
C16 N1 C15 C6 85.2(12) . . . . ?
Li1 N1 C15 C6 -168.8(9) . . . . ?
Nd1 N1 C15 C6 -69.7(10) . . . . ?
C1 C6 C15 N1 63.0(14) . . . . ?
C5 C6 C15 N1 -113.6(10) . . . . ?
C15 N1 C16 C21 -176.5(9) . . . . ?
Li1 N1 C16 C21 60.8(11) . . . . ?
Nd1 N1 C16 C21 -27.2(14) . . . . ?
C15 N1 C16 C17 0.6(16) . . . . ?
Li1 N1 C16 C17 -122.1(13) . . . . ?
Nd1 N1 C16 C17 149.9(10) . . . . ?
C15 N1 C16 Li1 122.7(9) . . . . ?
Nd1 N1 C16 Li1 -87.9(8) . . . . ?
C21 C16 C17 C18 -1.6(17) . . . . ?
N1 C16 C17 C18 -178.7(11) . . . . ?
Li1 C16 C17 C18 106.6(15) . . . . ?
C16 C17 C18 C19 0.7(18) . . . . ?
C17 C18 C19 C20 1.3(19) . . . . ?
C17 C18 C19 F1 177.7(11) . . . . ?
C18 C19 C20 C21 -2.0(17) . . . . ?
F1 C19 C20 C21 -178.5(10) . . . . ?
C17 C16 C21 C20 0.9(17) . . . . ?
N1 C16 C21 C20 178.3(10) . . . . ?
Li1 C16 C21 C20 -135.5(11) . . . . ?
C17 C16 C21 Li1 136.3(12) . . . . ?
N1 C16 C21 Li1 -46.3(9) . . . . ?
C19 C20 C21 C16 0.9(16) . . . . ?
C19 C20 C21 Li1 -89.4(16) . . . . ?
C28 O2 C25 C26 29(4) . . . . ?
Li1 O2 C25 C26 -130(3) . . . . ?
O2 C25 C26 C27 -15(4) . . . . ?
C25 C26 C27 C28 -3(3) . . . . ?
C25 O2 C28 C27 -29(4) . . . . ?
Li1 O2 C28 C27 125(3) . . . . ?
C26 C27 C28 O2 20(4) . . . . ?
C28' O2' C25' C26' -20(4) . . . . ?
Li1 O2' C25' C26' 148(2) . . . . ?
O2' C25' C26' C27' 7(4) . . . . ?
C25' C26' C27' C28' 7(5) . . . . ?
C25' O2' C28' C27' 25(4) . . . . ?
Li1 O2' C28' C27' -141(3) . . . . ?
C26' C27' C28' O2' -19(4) . . . . ?
C28' O2' Li1 O1 8(3) . . . 11_554 ?
C25' O2' Li1 O1 -156(2) . . . 11_554 ?
C28' O2' Li1 O2 79(3) . . . . ?
C25' O2' Li1 O2 -86(3) . . . . ?
C28' O2' Li1 N1 162(2) . . . . ?
C25' O2' Li1 N1 -3(3) . . . . ?
C28' O2' Li1 C16 -163(2) . . . . ?
C25' O2' Li1 C16 32(2) . . . . ?
C28' O2' Li1 C21 -131(2) . . . . ?
C25' O2' Li1 C21 65(2) . . . . ?
C28' O2' Li1 C1 13(2) . . . 11_554 ?
C25' O2' Li1 C1 -151.6(19) . . . 11_554 ?
C28 O2 Li1 O2' -81(3) . . . . ?
C25 O2 Li1 O2' 70(3) . . . . ?
C28 O2 Li1 O1 45(3) . . . 11_554 ?
C25 O2 Li1 O1 -164.4(19) . . . 11_554 ?
C28 O2 Li1 N1 168(2) . . . . ?
C25 O2 Li1 N1 -41(3) . . . . ?
C28 O2 Li1 C16 -152(2) . . . . ?
C25 O2 Li1 C16 -2(3) . . . . ?
C28 O2 Li1 C21 -120(2) . . . . ?
C25 O2 Li1 C21 31(3) . . . . ?
C28 O2 Li1 C1 39(3) . . . 11_554 ?
C25 O2 Li1 C1 -170.3(19) . . . 11_554 ?
C16 N1 Li1 O2' 75.2(14) . . . . ?
C15 N1 Li1 O2' -44.1(16) . . . . ?
Nd1 N1 Li1 O2' -156.2(13) . . . . ?
C16 N1 Li1 O1 -124.1(9) . . . 11_554 ?
C15 N1 Li1 O1 116.6(10) . . . 11_554 ?
Nd1 N1 Li1 O1 4.5(7) . . . 11_554 ?
C16 N1 Li1 O2 100.7(13) . . . . ?
C15 N1 Li1 O2 -18.6(16) . . . . ?
Nd1 N1 Li1 O2 -130.7(12) . . . . ?
C15 N1 Li1 C16 -119.2(10) . . . . ?
Nd1 N1 Li1 C16 128.6(7) . . . . ?
C16 N1 Li1 C21 -28.7(5) . . . . ?
C15 N1 Li1 C21 -147.9(9) . . . . ?
Nd1 N1 Li1 C21 99.9(4) . . . . ?
C16 N1 Li1 C1 -139.0(9) . . . 11_554 ?
C15 N1 Li1 C1 101.7(10) . . . 11_554 ?
Nd1 N1 Li1 C1 -10.4(8) . . . 11_554 ?
C21 C16 Li1 O2' 110.9(11) . . . . ?
C17 C16 Li1 O2' -11.0(18) . . . . ?
N1 C16 Li1 O2' -121.6(12) . . . . ?
C21 C16 Li1 O1 -62.4(11) . . . 11_554 ?
C17 C16 Li1 O1 175.7(12) . . . 11_554 ?
N1 C16 Li1 O1 65.0(10) . . . 11_554 ?
C21 C16 Li1 O2 133.5(13) . . . . ?
C17 C16 Li1 O2 12(2) . . . . ?
N1 C16 Li1 O2 -99.1(14) . . . . ?
C21 C16 Li1 N1 -127.4(10) . . . . ?
C17 C16 Li1 N1 110.7(14) . . . . ?
C17 C16 Li1 C21 -121.9(16) . . . . ?
N1 C16 Li1 C21 127.4(10) . . . . ?
C21 C16 Li1 C1 -63.9(14) . . . 11_554 ?
C17 C16 Li1 C1 174.2(12) . . . 11_554 ?
N1 C16 Li1 C1 63.6(13) . . . 11_554 ?
C16 C21 Li1 O2' -82.9(11) . . . . ?
C20 C21 Li1 O2' 29.0(19) . . . . ?
C16 C21 Li1 O1 125.9(10) . . . 11_554 ?
C20 C21 Li1 O1 -122.2(15) . . . 11_554 ?
C16 C21 Li1 O2 -67.2(16) . . . . ?
C20 C21 Li1 O2 45(2) . . . . ?
C16 C21 Li1 N1 31.8(6) . . . . ?
C20 C21 Li1 N1 143.7(15) . . . . ?
C20 C21 Li1 C16 111.9(17) . . . . ?
C16 C21 Li1 C1 137.6(10) . . . 11_554 ?
C20 C21 Li1 C1 -110.5(15) . . . 11_554 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex5
_database_code_depnum_ccdc_archive 'CCDC 1412814'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H86 Cl2 Li2 N3 O4 Si2 Sm'
_chemical_formula_sum            'C56 H86 Cl2 Li2 N3 O4 Si2 Sm'
_chemical_formula_weight         1156.59

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'
Sm Sm -0.1638 3.4418 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_Int_Tables_number      110

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'-x, y, z+1/2'
'y, x+1/2, z+3/4'
'x+1/2, -y+1/2, z'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1, z+5/4'
'x+1, -y+1, z+1/2'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   21.5582(15)
_cell_length_b                   21.5582(15)
_cell_length_c                   26.692(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12405.2(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    13253
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4840
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20011
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5725
_reflns_number_gt                4246
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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)+(0.0353P)²+46.9943P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_number_reflns         5725
_refine_ls_number_parameters     315
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.5000 0.5000 0.12371(9) 0.04025(14) Uani 1 2 d S . .
Cl1 Cl 0.60423(16) 0.83060(14) 0.10578(14) 0.1035(12) Uani 1 1 d . B .
Si1 Si 0.51687(14) 0.43206(14) 0.00707(11) 0.0633(7) Uani 1 1 d . B .
O1 O 0.3995(2) 0.5063(2) 0.1510(2) 0.0424(13) Uani 1 1 d . . .
O2 O 0.6338(4) 0.5741(4) 0.2570(3) 0.093(3) Uani 1 1 d D . .
N1 N 0.5079(3) 0.5891(3) 0.1776(3) 0.0453(17) Uani 1 1 d . . .
N2 N 0.5000 0.5000 0.0377(4) 0.050(2) Uani 1 2 d S . .
C1 C 0.3661(4) 0.5566(3) 0.1638(3) 0.0380(18) Uani 1 1 d . . .
C2 C 0.3063(4) 0.5668(4) 0.1457(3) 0.0420(19) Uani 1 1 d . . .
C3 C 0.2758(4) 0.6213(4) 0.1609(3) 0.046(2) Uani 1 1 d . . .
H3 H 0.2355 0.6286 0.1488 0.055 Uiso 1 1 calc R . .
C4 C 0.3023(4) 0.6654(4) 0.1932(3) 0.046(2) Uani 1 1 d . A .
C5 C 0.3605(4) 0.6521(4) 0.2109(3) 0.046(2) Uani 1 1 d . A .
H5 H 0.3792 0.6799 0.2335 0.056 Uiso 1 1 calc R . .
C6 C 0.3930(4) 0.5993(3) 0.1970(3) 0.0381(18) Uani 1 1 d . . .
C7 C 0.2731(4) 0.5199(4) 0.1117(4) 0.055(2) Uani 1 1 d . . .
C8 C 0.3077(5) 0.5107(5) 0.0617(4) 0.063(3) Uani 1 1 d . . .
H8A H 0.3058 0.5487 0.0422 0.095 Uiso 1 1 calc R . .
H8B H 0.2885 0.4773 0.0430 0.095 Uiso 1 1 calc R . .
H8C H 0.3508 0.5005 0.0683 0.095 Uiso 1 1 calc R . .
C9 C 0.2652(5) 0.4578(4) 0.1386(4) 0.071(3) Uani 1 1 d . . .
H9A H 0.3057 0.4400 0.1453 0.107 Uiso 1 1 calc R . .
H9B H 0.2416 0.4297 0.1176 0.107 Uiso 1 1 calc R . .
H9C H 0.2434 0.4643 0.1699 0.107 Uiso 1 1 calc R . .
C10 C 0.2065(4) 0.5412(4) 0.0962(4) 0.062(3) Uani 1 1 d . . .
H10A H 0.1816 0.5476 0.1260 0.093 Uiso 1 1 calc R . .
H10B H 0.1874 0.5094 0.0755 0.093 Uiso 1 1 calc R . .
H10C H 0.2091 0.5796 0.0774 0.093 Uiso 1 1 calc R . .
C11 C 0.2684(4) 0.7262(4) 0.2070(4) 0.061(3) Uani 1 1 d . . .
C12 C 0.3105(10) 0.7755(10) 0.2286(9) 0.064(5) Uiso 0.50 1 d P A 1
C12' C 0.2988(10) 0.7572(10) 0.2543(9) 0.062(5) Uiso 0.50 1 d P A 2
C13 C 0.2559(5) 0.7619(5) 0.1581(5) 0.093(4) Uani 1 1 d . A .
H13A H 0.2333 0.7997 0.1656 0.140 Uiso 1 1 calc R . .
H13B H 0.2314 0.7363 0.1357 0.140 Uiso 1 1 calc R . .
H13C H 0.2950 0.7722 0.1423 0.140 Uiso 1 1 calc R . .
C14 C 0.2054(6) 0.7103(6) 0.2292(5) 0.109(5) Uani 1 1 d . A .
H14A H 0.2111 0.6904 0.2615 0.163 Uiso 1 1 calc R . .
H14B H 0.1836 0.6824 0.2068 0.163 Uiso 1 1 calc R . .
H14C H 0.1814 0.7480 0.2334 0.163 Uiso 1 1 calc R . .
C15 C 0.4576(4) 0.5876(4) 0.2168(3) 0.049(2) Uani 1 1 d . B .
H15A H 0.4670 0.6189 0.2423 0.059 Uiso 1 1 calc R . .
H15B H 0.4583 0.5470 0.2333 0.059 Uiso 1 1 calc R . .
C16 C 0.5288(3) 0.6477(4) 0.1643(3) 0.046(2) Uani 1 1 d . B .
C17 C 0.5098(4) 0.7045(5) 0.1837(5) 0.062(3) Uani 1 1 d . . .
H17 H 0.4789 0.7054 0.2085 0.074 Uiso 1 1 calc R B .
C18 C 0.5354(5) 0.7598(4) 0.1673(4) 0.062(3) Uani 1 1 d . B .
H18 H 0.5244 0.7975 0.1826 0.074 Uiso 1 1 calc R . .
C19 C 0.5768(4) 0.7589(4) 0.1287(5) 0.067(3) Uani 1 1 d . . .
C20 C 0.5968(5) 0.7045(5) 0.1087(4) 0.074(3) Uani 1 1 d . B .
H20 H 0.6264 0.7045 0.0829 0.089 Uiso 1 1 calc R . .
C21 C 0.5736(4) 0.6502(4) 0.1265(4) 0.062(3) Uani 1 1 d . . .
H21 H 0.5883 0.6128 0.1129 0.074 Uiso 1 1 calc R B .
C22 C 0.4451(5) 0.3919(5) -0.0157(5) 0.092(4) Uani 1 1 d . . .
H22A H 0.4169 0.3856 0.0122 0.138 Uiso 1 1 calc R B .
H22B H 0.4562 0.3520 -0.0300 0.138 Uiso 1 1 calc R . .
H22C H 0.4251 0.4172 -0.0410 0.138 Uiso 1 1 calc R . .
C23 C 0.5584(5) 0.3764(4) 0.0501(4) 0.067(3) Uani 1 1 d . . .
H23A H 0.5942 0.3969 0.0647 0.101 Uiso 1 1 calc R B .
H23B H 0.5720 0.3405 0.0312 0.101 Uiso 1 1 calc R . .
H23C H 0.5305 0.3634 0.0766 0.101 Uiso 1 1 calc R . .
C24 C 0.5698(6) 0.4420(6) -0.0493(4) 0.098(4) Uani 1 1 d . . .
H24A H 0.5488 0.4665 -0.0746 0.147 Uiso 1 1 calc R B .
H24B H 0.5800 0.4016 -0.0630 0.147 Uiso 1 1 calc R . .
H24C H 0.6075 0.4630 -0.0391 0.147 Uiso 1 1 calc R . .
C25 C 0.6099(11) 0.6268(9) 0.2837(8) 0.082(4) Uiso 0.50 1 d PD B 1
C26 C 0.6543(11) 0.6376(10) 0.3256(10) 0.082(4) Uiso 0.50 1 d PD B 1
C27 C 0.6890(12) 0.5744(10) 0.3273(8) 0.082(4) Uiso 0.50 1 d PD B 1
C28 C 0.6959(6) 0.5596(12) 0.2732(8) 0.082(4) Uiso 0.50 1 d PD B 1
C25' C 0.5997(12) 0.6006(15) 0.2977(8) 0.113(6) Uiso 0.50 1 d PD B 2
C26' C 0.6470(12) 0.6131(16) 0.3371(12) 0.113(6) Uiso 0.50 1 d PD B 2
C27' C 0.7090(13) 0.5880(14) 0.3178(12) 0.113(6) Uiso 0.50 1 d PD B 2
C28' C 0.6822(11) 0.5418(11) 0.2827(11) 0.113(6) Uiso 0.50 1 d PD B 2
Li1 Li 0.5965(7) 0.5605(8) 0.1953(7) 0.064(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
Sm1 O1 2.289(5) 11_554 ?
Sm1 O1 2.289(5) . ?
Sm1 N2 2.295(10) . ?
Sm1 N1 2.406(7) . ?
Sm1 N1 2.406(7) 11_554 ?
Sm1 Li1 3.110(15) . ?
Sm1 Li1 3.110(15) 11_554 ?
Sm1 Si1 3.460(3) 11_554 ?
Cl1 C19 1.765(9) . ?
Si1 N2 1.717(6) . ?
Si1 C22 1.874(10) . ?
Si1 C23 1.887(11) . ?
Si1 C24 1.900(10) . ?
O1 C1 1.347(9) . ?
O1 Li1 1.863(17) 11_554 ?
O2 C28' 1.429(10) . ?
O2 C25' 1.433(10) . ?
O2 C25 1.438(10) . ?
O2 C28 1.440(10) . ?
O2 Li1 1.857(17) . ?
N1 C16 1.388(11) . ?
N1 C15 1.506(11) . ?
N1 Li1 2.063(16) . ?
N2 Si1 1.717(6) 11_554 ?
C1 C2 1.394(11) . ?
C1 C6 1.403(10) . ?
C1 Li1 2.778(18) 11_554 ?
C2 C3 1.407(11) . ?
C2 C7 1.537(12) . ?
C3 C4 1.405(12) . ?
C3 H3 0.9400 . ?
C4 C5 1.372(11) . ?
C4 C11 1.546(12) . ?
C5 C6 1.387(12) . ?
C5 H5 0.9400 . ?
C6 C15 1.511(11) . ?
C7 C9 1.529(13) . ?
C7 C8 1.542(13) . ?
C7 C10 1.564(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.51(2) . ?
C11 C14 1.520(15) . ?
C11 C13 1.538(17) . ?
C11 C12' 1.57(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.391(12) . ?
C16 C21 1.397(13) . ?
C17 C18 1.385(14) . ?
C17 H17 0.9400 . ?
C18 C19 1.363(14) . ?
C18 H18 0.9400 . ?
C19 C20 1.358(14) . ?
C20 C21 1.360(13) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.491(18) . ?
C26 C27 1.553(18) . ?
C27 C28 1.488(10) . ?
C25' C26' 1.488(19) . ?
C26' C27' 1.532(18) . ?
C27' C28' 1.483(9) . ?
Li1 O1 1.863(17) 11_554 ?
Li1 C1 2.778(18) 11_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O1 142.9(3) 11_554 . ?
O1 Sm1 N2 108.56(15) 11_554 . ?
O1 Sm1 N2 108.56(15) . . ?
O1 Sm1 N1 77.9(2) 11_554 . ?
O1 Sm1 N1 80.2(2) . . ?
N2 Sm1 N1 126.75(18) . . ?
O1 Sm1 N1 80.2(2) 11_554 11_554 ?
O1 Sm1 N1 77.9(2) . 11_554 ?
N2 Sm1 N1 126.75(18) . 11_554 ?
N1 Sm1 N1 106.5(4) . 11_554 ?
O1 Sm1 Li1 36.5(3) 11_554 . ?
O1 Sm1 Li1 114.4(3) . . ?
N2 Sm1 Li1 127.9(4) . . ?
N1 Sm1 Li1 41.5(3) . . ?
N1 Sm1 Li1 90.8(4) 11_554 . ?
O1 Sm1 Li1 114.4(3) 11_554 11_554 ?
O1 Sm1 Li1 36.5(3) . 11_554 ?
N2 Sm1 Li1 127.9(4) . 11_554 ?
N1 Sm1 Li1 90.8(4) . 11_554 ?
N1 Sm1 Li1 41.5(3) 11_554 11_554 ?
Li1 Sm1 Li1 104.2(7) . 11_554 ?
O1 Sm1 Si1 114.25(15) 11_554 11_554 ?
O1 Sm1 Si1 99.32(16) . 11_554 ?
N2 Sm1 Si1 25.86(6) . 11_554 ?
N1 Sm1 Si1 102.00(19) . 11_554 ?
N1 Sm1 Si1 150.33(19) 11_554 11_554 ?
Li1 Sm1 Si1 116.5(4) . 11_554 ?
Li1 Sm1 Si1 131.3(3) 11_554 11_554 ?
N2 Si1 C22 112.0(4) . . ?
N2 Si1 C23 110.6(5) . . ?
C22 Si1 C23 107.2(5) . . ?
N2 Si1 C24 114.1(5) . . ?
C22 Si1 C24 106.9(6) . . ?
C23 Si1 C24 105.6(6) . . ?
C1 O1 Li1 119.0(7) . 11_554 ?
C1 O1 Sm1 129.4(5) . . ?
Li1 O1 Sm1 96.5(5) 11_554 . ?
C28' O2 C25' 101.8(19) . . ?
C28' O2 C25 114.1(16) . . ?
C25' O2 C25 28.8(15) . . ?
C28' O2 C28 22.0(16) . . ?
C25' O2 C28 109.6(16) . . ?
C25 O2 C28 110.8(14) . . ?
C28' O2 Li1 131.7(13) . . ?
C25' O2 Li1 120.9(14) . . ?
C25 O2 Li1 114.2(11) . . ?
C28 O2 Li1 129.4(11) . . ?
C16 N1 C15 115.5(7) . . ?
C16 N1 Li1 91.7(7) . . ?
C15 N1 Li1 120.1(8) . . ?
C16 N1 Sm1 126.6(6) . . ?
C15 N1 Sm1 110.4(5) . . ?
Li1 N1 Sm1 87.9(5) . . ?
Si1 N2 Si1 123.1(7) . 11_554 ?
Si1 N2 Sm1 118.5(3) . . ?
Si1 N2 Sm1 118.5(3) 11_554 . ?
O1 C1 C2 122.3(7) . . ?
O1 C1 C6 117.9(7) . . ?
C2 C1 C6 119.8(7) . . ?
O1 C1 Li1 35.9(5) . 11_554 ?
C2 C1 Li1 121.1(6) . 11_554 ?
C6 C1 Li1 106.6(7) . 11_554 ?
C1 C2 C3 117.7(7) . . ?
C1 C2 C7 122.1(7) . . ?
C3 C2 C7 120.2(7) . . ?
C4 C3 C2 123.5(8) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 116.3(8) . . ?
C5 C4 C11 121.9(8) . . ?
C3 C4 C11 121.8(7) . . ?
C4 C5 C6 122.7(8) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 120.0(7) . . ?
C5 C6 C15 120.5(7) . . ?
C1 C6 C15 119.6(7) . . ?
C9 C7 C2 110.4(8) . . ?
C9 C7 C8 110.4(8) . . ?
C2 C7 C8 111.8(7) . . ?
C9 C7 C10 106.2(8) . . ?
C2 C7 C10 113.1(7) . . ?
C8 C7 C10 104.7(8) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 123.2(12) . . ?
C12 C11 C13 94.4(11) . . ?
C14 C11 C13 106.7(9) . . ?
C12 C11 C4 113.7(10) . . ?
C14 C11 C4 108.9(8) . . ?
C13 C11 C4 107.8(9) . . ?
C12 C11 C12' 31.2(10) . . ?
C14 C11 C12' 99.0(13) . . ?
C13 C11 C12' 122.8(12) . . ?
C4 C11 C12' 110.7(10) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 114.6(7) . . ?
N1 C15 H15A 108.6 . . ?
C6 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C6 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
N1 C16 C17 127.6(8) . . ?
N1 C16 C21 116.4(8) . . ?
C17 C16 C21 116.0(9) . . ?
C18 C17 C16 121.5(10) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 119.1(9) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 121.2(9) . . ?
C20 C19 Cl1 120.9(9) . . ?
C18 C19 Cl1 117.9(9) . . ?
C19 C20 C21 119.3(10) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C16 122.7(9) . . ?
C20 C21 H21 118.7 . . ?
C16 C21 H21 118.7 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 105.3(16) . . ?
C25 C26 C27 101.3(18) . . ?
C28 C27 C26 102.0(19) . . ?
O2 C28 C27 98.8(16) . . ?
O2 C25' C26' 105(2) . . ?
C25' C26' C27' 107(2) . . ?
C28' C27' C26' 96(2) . . ?
O2 C28' C27' 105(2) . . ?
O2 Li1 O1 131.7(10) . 11_554 ?
O2 Li1 N1 123.8(9) . . ?
O1 Li1 N1 97.4(7) 11_554 . ?
O2 Li1 C1 106.6(8) . 11_554 ?
O1 Li1 C1 25.1(3) 11_554 11_554 ?
N1 Li1 C1 118.2(7) . 11_554 ?
O2 Li1 Sm1 154.3(10) . . ?
O1 Li1 Sm1 47.0(4) 11_554 . ?
N1 Li1 Sm1 50.6(4) . . ?
C1 Li1 Sm1 68.2(4) 11_554 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex6
_database_code_depnum_ccdc_archive 'CCDC 1412815'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H86 Cl2 Li2 N3 Nd O4 Si2'
_chemical_formula_sum            'C56 H86 Cl2 Li2 N3 Nd O4 Si2'
_chemical_formula_weight         1150.48

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'
Nd Nd -0.1943 3.0179 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'-x, y, z+1/2'
'x, -y, z+1/2'
'-y+1/2, -x, z+1/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
'-y+1, -x+1/2, z+3/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   21.6935(8)
_cell_length_b                   21.6935(8)
_cell_length_c                   26.9178(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12667.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2611
_cell_measurement_theta_min      3.9410
_cell_measurement_theta_max      23.4450

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.6000
_exptl_crystal_size_min          0.4000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4824
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;


_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  'Xcalibur, Atlas, Gemini '
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3818
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21602
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5093
_reflns_number_gt                2943
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
; 
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, 
OLEX2: a complete structure solution, refinement and analysis program. 
J. Appl. Cryst. (2009). 42, 339-341. 
;


_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)+(0.0326P)²+22.7126P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         5093
_refine_ls_number_parameters     297
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.018
_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 0.0000 0.5000 0.78201(6) 0.03956(12) Uani 1 2 d S . .
O1 O 0.1004(2) 0.5057(2) 0.75287(17) 0.0468(11) Uani 1 1 d . . .
O2 O -0.1322(3) 0.5756(3) 0.6488(2) 0.106(2) Uani 1 1 d D . .
N1 N -0.0081(3) 0.5897(3) 0.7269(2) 0.0520(16) Uani 1 1 d . . .
N2 N 0.0000 0.5000 0.8687(3) 0.053(2) Uani 1 2 d S . .
Cl1 Cl -0.10434(14) 0.82989(12) 0.79867(12) 0.1208(12) Uani 1 1 d . A .
Li1 Li -0.0953(7) 0.5593(8) 0.7084(6) 0.080(5) Uani 1 1 d . . .
Si1 Si 0.01692(12) 0.56733(13) 0.89849(9) 0.0740(7) Uani 1 1 d . A .
C1 C 0.1336(3) 0.5573(3) 0.7405(2) 0.0435(18) Uani 1 1 d . A .
C2 C 0.1935(3) 0.5666(3) 0.7584(3) 0.0453(18) Uani 1 1 d . . .
C3 C 0.2227(3) 0.6216(4) 0.7441(3) 0.052(2) Uani 1 1 d . . .
H3 H 0.2619 0.6297 0.7565 0.062 Uiso 1 1 calc R . .
C4 C 0.1961(3) 0.6649(4) 0.7119(3) 0.0532(19) Uani 1 1 d . . .
C5 C 0.1383(3) 0.6519(3) 0.6949(3) 0.053(2) Uani 1 1 d . A .
H5 H 0.1197 0.6797 0.6733 0.063 Uiso 1 1 calc R . .
C6 C 0.1062(3) 0.5996(3) 0.7081(2) 0.0463(17) Uani 1 1 d . . .
C15 C 0.0416(3) 0.5874(3) 0.6894(3) 0.0500(19) Uani 1 1 d . A .
H15A H 0.0323 0.6174 0.6637 0.060 Uiso 1 1 calc R . .
H15B H 0.0410 0.5470 0.6740 0.060 Uiso 1 1 calc R . .
C16 C -0.0290(3) 0.6480(4) 0.7414(3) 0.053(2) Uani 1 1 d . A .
C21 C -0.0753(3) 0.6493(4) 0.7777(3) 0.065(2) Uani 1 1 d . . .
H21 H -0.0577 0.6280 0.8065 0.078 Uiso 1 1 calc R A .
C20 C -0.0971(4) 0.7051(5) 0.7959(3) 0.084(3) Uani 1 1 d . A .
H20 H -0.1258 0.7056 0.8216 0.101 Uiso 1 1 calc R . .
C19 C -0.0762(4) 0.7598(4) 0.7760(4) 0.075(3) Uani 1 1 d . . .
C18 C -0.0350(4) 0.7594(4) 0.7388(4) 0.074(3) Uani 1 1 d . A .
H18 H -0.0228 0.7965 0.7245 0.088 Uiso 1 1 calc R . .
C17 C -0.0103(4) 0.7045(4) 0.7213(3) 0.058(2) Uani 1 1 d . . .
H17 H 0.0189 0.7052 0.6960 0.070 Uiso 1 1 calc R A .
C7 C 0.2268(3) 0.5205(3) 0.7926(3) 0.057(2) Uani 1 1 d . . .
C10 C 0.2923(4) 0.5421(4) 0.8068(3) 0.074(3) Uani 1 1 d . . .
H10A H 0.2899 0.5813 0.8232 0.111 Uiso 1 1 calc R . .
H10B H 0.3168 0.5460 0.7773 0.111 Uiso 1 1 calc R . .
H10C H 0.3108 0.5125 0.8286 0.111 Uiso 1 1 calc R . .
C9 C 0.2348(4) 0.4590(4) 0.7657(3) 0.083(3) Uani 1 1 d . . .
H9A H 0.2563 0.4306 0.7868 0.124 Uiso 1 1 calc R . .
H9B H 0.2580 0.4654 0.7357 0.124 Uiso 1 1 calc R . .
H9C H 0.1950 0.4425 0.7575 0.124 Uiso 1 1 calc R . .
C8 C 0.1909(4) 0.5098(4) 0.8403(3) 0.080(3) Uani 1 1 d . . .
H8A H 0.1900 0.5472 0.8594 0.120 Uiso 1 1 calc R . .
H8B H 0.2104 0.4778 0.8593 0.120 Uiso 1 1 calc R . .
H8C H 0.1495 0.4977 0.8323 0.120 Uiso 1 1 calc R . .
C11 C 0.2308(5) 0.7238(5) 0.6965(5) 0.113(2) Uani 1 1 d . . .
C12 C 0.2440(5) 0.7606(5) 0.7451(4) 0.113(2) Uani 1 1 d . . .
H12A H 0.2656 0.7348 0.7682 0.169 Uiso 1 1 calc R . .
H12B H 0.2057 0.7737 0.7595 0.169 Uiso 1 1 calc R . .
H12C H 0.2687 0.7961 0.7374 0.169 Uiso 1 1 calc R . .
C14 C 0.1952(5) 0.7667(4) 0.6667(4) 0.113(2) Uani 1 1 d . . .
H14A H 0.2159 0.8058 0.6657 0.169 Uiso 1 1 calc R . .
H14B H 0.1550 0.7718 0.6811 0.169 Uiso 1 1 calc R . .
H14C H 0.1911 0.7508 0.6335 0.169 Uiso 1 1 calc R . .
C13 C 0.2922(5) 0.7104(5) 0.6758(4) 0.113(2) Uani 1 1 d . . .
H13A H 0.2883 0.6998 0.6413 0.169 Uiso 1 1 calc R . .
H13B H 0.3103 0.6764 0.6935 0.169 Uiso 1 1 calc R . .
H13C H 0.3181 0.7460 0.6791 0.169 Uiso 1 1 calc R . .
C23 C 0.0566(4) 0.6217(4) 0.8554(3) 0.079(3) Uani 1 1 d . . .
H23A H 0.0947 0.6039 0.8445 0.118 Uiso 1 1 calc R A .
H23B H 0.0647 0.6598 0.8724 0.118 Uiso 1 1 calc R . .
H23C H 0.0307 0.6295 0.8272 0.118 Uiso 1 1 calc R . .
C24 C -0.0536(5) 0.6088(5) 0.9210(4) 0.113(4) Uani 1 1 d . . .
H24A H -0.0860 0.6045 0.8970 0.170 Uiso 1 1 calc R A .
H24B H -0.0442 0.6517 0.9255 0.170 Uiso 1 1 calc R . .
H24C H -0.0666 0.5914 0.9521 0.170 Uiso 1 1 calc R . .
C22 C 0.0707(5) 0.5573(5) 0.9532(3) 0.118(4) Uani 1 1 d . . .
H22A H 0.1119 0.5506 0.9414 0.178 Uiso 1 1 calc R A .
H22B H 0.0578 0.5224 0.9726 0.178 Uiso 1 1 calc R . .
H22C H 0.0698 0.5937 0.9735 0.178 Uiso 1 1 calc R . .
C25 C -0.1000(9) 0.6025(11) 0.6089(7) 0.105(3) Uiso 0.50 1 d PD A 1
H25A H -0.0699 0.5737 0.5959 0.126 Uiso 0.50 1 calc PR A 1
H25B H -0.0785 0.6392 0.6200 0.126 Uiso 0.50 1 calc PR A 1
C26 C -0.1447(9) 0.6185(11) 0.5704(8) 0.105(3) Uiso 0.50 1 d PD A 1
H26A H -0.1326 0.6000 0.5391 0.126 Uiso 0.50 1 calc PR A 1
H26B H -0.1461 0.6628 0.5661 0.126 Uiso 0.50 1 calc PR A 1
C27 C -0.2078(9) 0.5947(11) 0.5859(8) 0.105(3) Uiso 0.50 1 d PD A 1
H27A H -0.2363 0.6285 0.5911 0.126 Uiso 0.50 1 calc PR A 1
H27B H -0.2246 0.5672 0.5609 0.126 Uiso 0.50 1 calc PR A 1
C28 C -0.1957(8) 0.5618(10) 0.6323(7) 0.105(3) Uiso 0.50 1 d PD A 1
H28A H -0.2004 0.5178 0.6272 0.126 Uiso 0.50 1 calc PR A 1
H28B H -0.2249 0.5747 0.6576 0.126 Uiso 0.50 1 calc PR A 1
C25A C -0.1168(10) 0.6317(8) 0.6234(8) 0.105(3) Uiso 0.50 1 d PD A 2
H25C H -0.0752 0.6296 0.6105 0.126 Uiso 0.50 1 calc PR A 2
H25D H -0.1196 0.6665 0.6460 0.126 Uiso 0.50 1 calc PR A 2
C26A C -0.1613(10) 0.6387(9) 0.5826(9) 0.105(3) Uiso 0.50 1 d PD A 2
H26C H -0.1423 0.6557 0.5530 0.126 Uiso 0.50 1 calc PR A 2
H26D H -0.1964 0.6638 0.5921 0.126 Uiso 0.50 1 calc PR A 2
C27A C -0.1791(11) 0.5694(9) 0.5758(7) 0.105(3) Uiso 0.50 1 d PD A 2
H27C H -0.2223 0.5665 0.5666 0.126 Uiso 0.50 1 calc PR A 2
H27D H -0.1548 0.5518 0.5491 0.126 Uiso 0.50 1 calc PR A 2
C28A C -0.1688(10) 0.5346(9) 0.6208(7) 0.105(3) Uiso 0.50 1 d PD A 2
H28C H -0.2073 0.5255 0.6376 0.126 Uiso 0.50 1 calc PR A 2
H28D H -0.1471 0.4964 0.6141 0.126 Uiso 0.50 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.318(5) 3_565 ?
Nd1 O1 2.318(5) . ?
Nd1 N2 2.332(7) . ?
Nd1 N1 2.454(6) 3_565 ?
Nd1 N1 2.454(6) . ?
Nd1 Li1 3.140(14) 3_565 ?
Nd1 Si1 3.478(3) 3_565 ?
O1 C1 1.371(8) . ?
O1 Li1 1.853(15) 3_565 ?
O2 C25 1.409(15) . ?
O2 C28A 1.409(15) . ?
O2 C25A 1.436(15) . ?
O2 C28 1.477(15) . ?
O2 Li1 1.828(15) . ?
N1 C16 1.398(9) . ?
N1 C15 1.477(9) . ?
N1 Li1 2.065(15) . ?
N2 Si1 1.707(4) . ?
N2 Si1 1.707(4) 3_565 ?
Cl1 C19 1.750(9) . ?
Li1 O1 1.853(15) 3_565 ?
Li1 C16 2.560(17) . ?
Li1 C21 2.735(19) . ?
Si1 C23 1.865(10) . ?
Si1 C24 1.875(9) . ?
Si1 C22 1.892(9) . ?
C1 C6 1.399(9) . ?
C1 C2 1.401(9) . ?
C2 C3 1.405(9) . ?
C2 C7 1.540(9) . ?
C3 C4 1.402(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(10) . ?
C4 C11 1.541(12) . ?
C5 C6 1.379(10) . ?
C5 H5 0.9300 . ?
C6 C15 1.512(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.399(10) . ?
C16 C21 1.402(10) . ?
C21 C20 1.389(11) . ?
C21 H21 0.9800 . ?
C20 C19 1.379(12) . ?
C20 H20 0.9300 . ?
C19 C18 1.342(12) . ?
C18 C17 1.389(12) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C7 C8 1.519(11) . ?
C7 C9 1.528(11) . ?
C7 C10 1.543(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C14 1.452(14) . ?
C11 C13 1.473(14) . ?
C11 C12 1.559(16) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 C26 1.460(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.521(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.464(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C25A C26A 1.470(17) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C26A C27A 1.563(17) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C27A C28A 1.445(16) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 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
O1 Nd1 O1 140.4(2) 3_565 . ?
O1 Nd1 N2 109.78(12) 3_565 . ?
O1 Nd1 N2 109.78(12) . . ?
O1 Nd1 N1 79.63(18) 3_565 3_565 ?
O1 Nd1 N1 76.75(18) . 3_565 ?
N2 Nd1 N1 127.21(15) . 3_565 ?
O1 Nd1 N1 76.75(18) 3_565 . ?
O1 Nd1 N1 79.63(18) . . ?
N2 Nd1 N1 127.21(15) . . ?
N1 Nd1 N1 105.6(3) 3_565 . ?
O1 Nd1 Li1 112.6(3) 3_565 3_565 ?
O1 Nd1 Li1 35.9(3) . 3_565 ?
N2 Nd1 Li1 129.1(3) . 3_565 ?
N1 Nd1 Li1 41.1(3) 3_565 3_565 ?
N1 Nd1 Li1 89.5(4) . 3_565 ?
O1 Nd1 Si1 100.57(12) 3_565 3_565 ?
O1 Nd1 Si1 115.25(12) . 3_565 ?
N2 Nd1 Si1 25.66(5) . 3_565 ?
N1 Nd1 Si1 102.68(15) 3_565 3_565 ?
N1 Nd1 Si1 150.53(16) . 3_565 ?
Li1 Nd1 Si1 117.8(3) 3_565 3_565 ?
C1 O1 Li1 119.7(6) . 3_565 ?
C1 O1 Nd1 128.3(4) . . ?
Li1 O1 Nd1 97.0(5) 3_565 . ?
C25 O2 C28A 97.6(14) . . ?
C25 O2 C25A 33.9(12) . . ?
C28A O2 C25A 114.3(13) . . ?
C25 O2 C28 108.5(12) . . ?
C28A O2 C28 35.6(11) . . ?
C25A O2 C28 104.2(12) . . ?
C25 O2 Li1 122.2(11) . . ?
C28A O2 Li1 126.5(11) . . ?
C25A O2 Li1 118.7(10) . . ?
C28 O2 Li1 129.3(10) . . ?
C16 N1 C15 117.3(6) . . ?
C16 N1 Li1 93.3(6) . . ?
C15 N1 Li1 119.6(6) . . ?
C16 N1 Nd1 124.8(5) . . ?
C15 N1 Nd1 109.5(4) . . ?
Li1 N1 Nd1 87.6(4) . . ?
Si1 N2 Si1 123.9(5) . 3_565 ?
Si1 N2 Nd1 118.1(2) . . ?
Si1 N2 Nd1 118.1(2) 3_565 . ?
O2 Li1 O1 133.5(9) . 3_565 ?
O2 Li1 N1 123.4(8) . . ?
O1 Li1 N1 98.2(6) 3_565 . ?
O2 Li1 C16 113.9(7) . . ?
O1 Li1 C16 112.4(7) 3_565 . ?
N1 Li1 C16 33.0(3) . . ?
O2 Li1 C21 122.1(8) . . ?
O1 Li1 C21 96.5(6) 3_565 . ?
N1 Li1 C21 57.5(4) . . ?
C16 Li1 C21 30.5(3) . . ?
N2 Si1 C23 110.4(4) . . ?
N2 Si1 C24 112.8(4) . . ?
C23 Si1 C24 105.9(5) . . ?
N2 Si1 C22 113.6(4) . . ?
C23 Si1 C22 105.8(5) . . ?
C24 Si1 C22 107.9(5) . . ?
O1 C1 C6 117.6(6) . . ?
O1 C1 C2 121.5(6) . . ?
C6 C1 C2 120.9(7) . . ?
C1 C2 C3 116.5(7) . . ?
C1 C2 C7 123.2(6) . . ?
C3 C2 C7 120.3(6) . . ?
C4 C3 C2 123.6(7) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C5 C4 C3 116.6(7) . . ?
C5 C4 C11 122.0(8) . . ?
C3 C4 C11 121.4(8) . . ?
C4 C5 C6 123.2(7) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 119.2(6) . . ?
C5 C6 C15 121.7(7) . . ?
C1 C6 C15 119.1(6) . . ?
N1 C15 C6 116.2(6) . . ?
N1 C15 H15A 108.2 . . ?
C6 C15 H15A 108.2 . . ?
N1 C15 H15B 108.2 . . ?
C6 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
N1 C16 C17 126.1(8) . . ?
N1 C16 C21 116.5(7) . . ?
C17 C16 C21 117.3(8) . . ?
N1 C16 Li1 53.6(5) . . ?
C17 C16 Li1 133.4(6) . . ?
C21 C16 Li1 81.6(6) . . ?
C20 C21 C16 120.6(8) . . ?
C20 C21 Li1 144.0(6) . . ?
C16 C21 Li1 67.9(5) . . ?
C20 C21 H21 105.3 . . ?
C16 C21 H21 105.3 . . ?
Li1 C21 H21 105.3 . . ?
C19 C20 C21 119.9(8) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C18 C19 C20 120.4(9) . . ?
C18 C19 Cl1 119.8(8) . . ?
C20 C19 Cl1 119.8(8) . . ?
C19 C18 C17 120.9(9) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C17 C16 120.6(8) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C8 C7 C9 109.0(7) . . ?
C8 C7 C2 111.3(6) . . ?
C9 C7 C2 109.6(6) . . ?
C8 C7 C10 108.1(7) . . ?
C9 C7 C10 106.2(7) . . ?
C2 C7 C10 112.4(6) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
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 . . ?
C14 C11 C13 113.5(11) . . ?
C14 C11 C4 114.9(9) . . ?
C13 C11 C4 112.3(9) . . ?
C14 C11 C12 103.5(10) . . ?
C13 C11 C12 104.7(9) . . ?
C4 C11 C12 106.8(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C25 C26 108.1(16) . . ?
O2 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O2 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 C27 108.9(18) . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C26 103.7(17) . . ?
C28 C27 H27A 111.0 . . ?
C26 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C26 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C27 C28 O2 109.0(15) . . ?
C27 C28 H28A 109.9 . . ?
O2 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
O2 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O2 C25A C26A 106.9(15) . . ?
O2 C25A H25C 110.3 . . ?
C26A C25A H25C 110.3 . . ?
O2 C25A H25D 110.3 . . ?
C26A C25A H25D 110.3 . . ?
H25C C25A H25D 108.6 . . ?
C25A C26A C27A 98.7(16) . . ?
C25A C26A H26C 112.0 . . ?
C27A C26A H26C 112.0 . . ?
C25A C26A H26D 112.0 . . ?
C27A C26A H26D 112.0 . . ?
H26C C26A H26D 109.7 . . ?
C28A C27A C26A 111.5(17) . . ?
C28A C27A H27C 109.3 . . ?
C26A C27A H27C 109.3 . . ?
C28A C27A H27D 109.3 . . ?
C26A C27A H27D 109.3 . . ?
H27C C27A H27D 108.0 . . ?
O2 C28A C27A 101.9(15) . . ?
O2 C28A H28C 111.4 . . ?
C27A C28A H28C 111.4 . . ?
O2 C28A H28D 111.4 . . ?
C27A C28A H28D 111.4 . . ?
H28C C28A H28D 109.3 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex7
_database_code_depnum_ccdc_archive 'CCDC 1412816'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H86 N3 O4 Br2 Li2 Si2 Sm'
_chemical_formula_sum            'C56 H86 Br2 Li2 N3 O4 Si2 Sm'
_chemical_formula_weight         1245.51

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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_Int_Tables_number      110


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'-x, y, z+1/2'
'y, x+1/2, z+3/4'
'x+1/2, -y+1/2, z'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1, z+5/4'
'x+1, -y+1, z+1/2'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   21.6583(16)
_cell_length_b                   21.6583(16)
_cell_length_c                   26.562(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12459.9(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    13365
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5128
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28574
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6440
_reflns_number_gt                5218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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+22.3075P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(15)
_refine_ls_number_reflns         6440
_refine_ls_number_parameters     318
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.242
_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
Sm1 Sm 0.5000 0.5000 0.59194(5) 0.03593(11) Uani 1 2 d S . .
Br1 Br 0.60044(5) 0.83546(4) 0.56861(5) 0.0909(3) Uani 1 1 d . . .
Si1 Si 0.48296(10) 0.56728(11) 0.47479(9) 0.0580(6) Uani 1 1 d . . .
O1 O 0.40015(18) 0.50441(18) 0.61947(18) 0.0410(10) Uani 1 1 d . . .
O2 O 0.3651(3) 0.4229(3) 0.7237(3) 0.085(2) Uani 1 1 d D . .
N1 N 0.5067(2) 0.5883(2) 0.6470(2) 0.0419(13) Uani 1 1 d . . .
N2 N 0.5000 0.5000 0.5057(3) 0.0461(19) Uani 1 2 d S . .
C1 C 0.3663(3) 0.5553(3) 0.6317(3) 0.0417(16) Uani 1 1 d . . .
C2 C 0.3059(3) 0.5654(3) 0.6127(3) 0.0379(15) Uani 1 1 d . . .
C3 C 0.2765(3) 0.6194(3) 0.6268(3) 0.0451(17) Uani 1 1 d . . .
H3 H 0.2367 0.6266 0.6139 0.054 Uiso 1 1 calc R . .
C4 C 0.3015(3) 0.6638(3) 0.6586(3) 0.0479(17) Uani 1 1 d . A .
C5 C 0.3600(3) 0.6515(3) 0.6779(3) 0.0454(17) Uani 1 1 d . . .
H5 H 0.3780 0.6799 0.7003 0.054 Uiso 1 1 calc R . .
C6 C 0.3924(3) 0.5989(3) 0.6651(2) 0.0371(15) Uani 1 1 d . . .
C7 C 0.2746(3) 0.5180(3) 0.5787(3) 0.049(2) Uani 1 1 d . . .
C8 C 0.3114(4) 0.5084(4) 0.5293(3) 0.060(2) Uani 1 1 d . . .
H8A H 0.3113 0.5464 0.5099 0.090 Uiso 1 1 calc R . .
H8B H 0.2923 0.4758 0.5097 0.090 Uiso 1 1 calc R . .
H8C H 0.3536 0.4970 0.5372 0.090 Uiso 1 1 calc R . .
C9 C 0.2674(3) 0.4566(3) 0.6053(3) 0.064(2) Uani 1 1 d . . .
H9A H 0.3078 0.4399 0.6131 0.096 Uiso 1 1 calc R . .
H9B H 0.2453 0.4281 0.5837 0.096 Uiso 1 1 calc R . .
H9C H 0.2444 0.4625 0.6363 0.096 Uiso 1 1 calc R . .
C10 C 0.2090(3) 0.5393(3) 0.5626(4) 0.063(2) Uani 1 1 d . . .
H10A H 0.1833 0.5441 0.5923 0.095 Uiso 1 1 calc R . .
H10B H 0.1909 0.5086 0.5405 0.095 Uiso 1 1 calc R . .
H10C H 0.2118 0.5785 0.5451 0.095 Uiso 1 1 calc R . .
C11 C 0.2666(3) 0.7238(3) 0.6721(3) 0.057(2) Uani 1 1 d D . .
C12 C 0.2962(7) 0.7578(8) 0.7156(7) 0.057(4) Uiso 0.50 1 d PD A 1
H12A H 0.3366 0.7727 0.7055 0.086 Uiso 0.50 1 calc PR A 1
H12B H 0.3006 0.7300 0.7440 0.086 Uiso 0.50 1 calc PR A 1
H12C H 0.2704 0.7925 0.7252 0.086 Uiso 0.50 1 calc PR A 1
C12' C 0.3089(9) 0.7745(9) 0.6929(8) 0.075(5) Uiso 0.50 1 d P A 2
H12D H 0.2876 0.8139 0.6918 0.112 Uiso 0.50 1 calc PR A 2
H12E H 0.3461 0.7768 0.6727 0.112 Uiso 0.50 1 calc PR A 2
H12F H 0.3198 0.7650 0.7275 0.112 Uiso 0.50 1 calc PR A 2
C13 C 0.2527(4) 0.7579(4) 0.6229(4) 0.085(3) Uani 1 1 d D A .
H13A H 0.2294 0.7951 0.6301 0.128 Uiso 1 1 calc R . .
H13B H 0.2288 0.7314 0.6009 0.128 Uiso 1 1 calc R . .
H13C H 0.2912 0.7688 0.6065 0.128 Uiso 1 1 calc R . .
C14 C 0.2056(4) 0.7085(4) 0.6968(4) 0.090(3) Uani 1 1 d . A .
H14A H 0.2131 0.6878 0.7286 0.135 Uiso 1 1 calc R . .
H14B H 0.1820 0.6816 0.6749 0.135 Uiso 1 1 calc R . .
H14C H 0.1827 0.7463 0.7027 0.135 Uiso 1 1 calc R . .
C15 C 0.4575(3) 0.5871(3) 0.6851(3) 0.0415(16) Uani 1 1 d . . .
H15A H 0.4668 0.6184 0.7107 0.050 Uiso 1 1 calc R . .
H15B H 0.4580 0.5468 0.7017 0.050 Uiso 1 1 calc R . .
C16 C 0.5279(3) 0.6466(3) 0.6318(3) 0.0449(17) Uani 1 1 d . . .
C17 C 0.5080(3) 0.7037(3) 0.6523(3) 0.0485(19) Uani 1 1 d . . .
H17 H 0.4788 0.7043 0.6785 0.058 Uiso 1 1 calc R . .
C18 C 0.5310(3) 0.7577(3) 0.6340(3) 0.054(2) Uani 1 1 d . . .
H18 H 0.5181 0.7950 0.6487 0.065 Uiso 1 1 calc R . .
C19 C 0.5722(3) 0.7596(3) 0.5950(4) 0.057(2) Uani 1 1 d . . .
C20 C 0.5951(3) 0.7041(3) 0.5755(3) 0.064(2) Uani 1 1 d . . .
H20 H 0.6254 0.7042 0.5501 0.076 Uiso 1 1 calc R . .
C21 C 0.5724(3) 0.6492(3) 0.5944(3) 0.058(2) Uani 1 1 d . . .
H21 H 0.5878 0.6119 0.5813 0.070 Uiso 1 1 calc R . .
C22 C 0.4298(4) 0.5574(5) 0.4200(4) 0.089(3) Uani 1 1 d . . .
H22A H 0.4518 0.5375 0.3926 0.133 Uiso 1 1 calc R . .
H22B H 0.4152 0.5976 0.4090 0.133 Uiso 1 1 calc R . .
H22C H 0.3949 0.5321 0.4299 0.133 Uiso 1 1 calc R . .
C23 C 0.4426(4) 0.6223(3) 0.5188(4) 0.068(3) Uani 1 1 d . . .
H23A H 0.4133 0.5996 0.5393 0.102 Uiso 1 1 calc R . .
H23B H 0.4210 0.6533 0.4993 0.102 Uiso 1 1 calc R . .
H23C H 0.4729 0.6421 0.5403 0.102 Uiso 1 1 calc R . .
C24 C 0.5540(4) 0.6078(4) 0.4515(4) 0.086(3) Uani 1 1 d . . .
H24A H 0.5816 0.6156 0.4796 0.129 Uiso 1 1 calc R . .
H24B H 0.5424 0.6467 0.4361 0.129 Uiso 1 1 calc R . .
H24C H 0.5747 0.5821 0.4268 0.129 Uiso 1 1 calc R . .
C25 C 0.3890(8) 0.3731(7) 0.7524(6) 0.070(3) Uiso 0.50 1 d PD B 1
H25A H 0.424(5) 0.3830(13) 0.7645(16) 0.085 Uiso 0.50 1 calc PR B 1
H25B H 0.3939(10) 0.342(4) 0.734(3) 0.085 Uiso 0.50 1 calc PR B 1
C26 C 0.3470(8) 0.3585(7) 0.7926(7) 0.070(3) Uiso 0.50 1 d PD B 1
H26A H 0.3690 0.3501 0.8241 0.085 Uiso 0.50 1 calc PR B 1
H26B H 0.3209 0.3230 0.7841 0.085 Uiso 0.50 1 calc PR B 1
C27 C 0.3092(9) 0.4183(7) 0.7959(7) 0.070(3) Uiso 0.50 1 d PD B 1
H27A H 0.3315 0.4507 0.8141 0.085 Uiso 0.50 1 calc PR B 1
H27B H 0.2689 0.4114 0.8117 0.085 Uiso 0.50 1 calc PR B 1
C28 C 0.3031(5) 0.4333(9) 0.7397(7) 0.070(3) Uiso 0.50 1 d PD B 1
H28A H 0.2740 0.4055 0.7228 0.085 Uiso 0.50 1 calc PR B 1
H28B H 0.2903 0.4762 0.7342 0.085 Uiso 0.50 1 calc PR B 1
C25' C 0.3969(9) 0.3994(12) 0.7661(6) 0.105(5) Uiso 0.50 1 d PD B 2
H25C H 0.4276 0.4295 0.7777 0.126 Uiso 0.50 1 calc PR B 2
H25D H 0.4186 0.3612 0.7570 0.126 Uiso 0.50 1 calc PR B 2
C26' C 0.3515(9) 0.3867(11) 0.8072(9) 0.105(5) Uiso 0.50 1 d PD B 2
H26C H 0.3614 0.4110 0.8373 0.126 Uiso 0.50 1 calc PR B 2
H26D H 0.3517 0.3428 0.8162 0.126 Uiso 0.50 1 calc PR B 2
C27' C 0.2899(9) 0.4051(11) 0.7864(9) 0.105(5) Uiso 0.50 1 d PD B 2
H27C H 0.2637 0.4250 0.8118 0.126 Uiso 0.50 1 calc PR B 2
H27D H 0.2680 0.3703 0.7711 0.126 Uiso 0.50 1 calc PR B 2
C28' C 0.3138(8) 0.4504(9) 0.7476(9) 0.105(5) Uiso 0.50 1 d PD B 2
H28C H 0.2815 0.4596 0.7229 0.126 Uiso 0.50 1 calc PR B 2
H28D H 0.3261 0.4891 0.7639 0.126 Uiso 0.50 1 calc PR B 2
Li1 Li 0.4048(5) 0.4393(6) 0.6655(5) 0.052(3) 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
Sm1 O1 2.285(4) 11_554 ?
Sm1 O1 2.285(4) . ?
Sm1 N2 2.291(9) . ?
Sm1 N1 2.412(5) . ?
Sm1 N1 2.412(5) 11_554 ?
Sm1 Li1 3.130(11) 11_554 ?
Sm1 Si1 3.456(3) 11_554 ?
Br1 C19 1.889(6) . ?
Si1 N2 1.713(5) . ?
Si1 C22 1.869(8) . ?
Si1 C24 1.877(8) . ?
Si1 C23 1.882(9) . ?
O1 C1 1.363(7) . ?
O1 Li1 1.868(12) . ?
O2 C28' 1.413(9) . ?
O2 C25' 1.415(9) . ?
O2 C25 1.418(9) . ?
O2 C28 1.427(9) . ?
O2 Li1 1.804(13) . ?
N1 C16 1.403(8) . ?
N1 C15 1.469(8) . ?
N1 Li1 2.067(12) 11_554 ?
N2 Si1 1.713(5) 11_554 ?
C1 C6 1.412(9) . ?
C1 C2 1.420(9) . ?
C2 C3 1.384(8) . ?
C2 C7 1.526(9) . ?
C3 C4 1.390(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.394(9) . ?
C4 C11 1.545(9) . ?
C5 C6 1.381(9) . ?
C5 H5 0.9400 . ?
C6 C15 1.527(9) . ?
C7 C9 1.515(9) . ?
C7 C8 1.549(11) . ?
C7 C10 1.554(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C14 1.510(11) . ?
C11 C12 1.512(14) . ?
C11 C13 1.532(10) . ?
C11 C12' 1.534(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C12' H12E 0.9700 . ?
C12' H12F 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C21 1.387(10) . ?
C16 C17 1.418(9) . ?
C16 Li1 2.528(14) 11_554 ?
C17 C18 1.360(10) . ?
C17 H17 0.9400 . ?
C18 C19 1.368(11) . ?
C18 H18 0.9400 . ?
C19 C20 1.400(10) . ?
C20 C21 1.381(10) . ?
C20 H20 0.9400 . ?
C21 Li1 2.736(16) 11_554 ?
C21 H21 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.437(16) . ?
C25 H25A 0.8501 . ?
C25 H25B 0.8501 . ?
C26 C27 1.534(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.534(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C25' C26' 1.496(17) . ?
C25' H25C 0.9800 . ?
C25' H25D 0.9800 . ?
C26' C27' 1.496(17) . ?
C26' H26C 0.9800 . ?
C26' H26D 0.9800 . ?
C27' C28' 1.514(17) . ?
C27' H27C 0.9800 . ?
C27' H27D 0.9800 . ?
C28' H28C 0.9800 . ?
C28' H28D 0.9800 . ?
Li1 N1 2.067(12) 11_554 ?
Li1 C16 2.528(14) 11_554 ?
Li1 C21 2.736(16) 11_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O1 142.7(2) 11_554 . ?
O1 Sm1 N2 108.66(12) 11_554 . ?
O1 Sm1 N2 108.66(12) . . ?
O1 Sm1 N1 77.41(16) 11_554 . ?
O1 Sm1 N1 80.20(16) . . ?
N2 Sm1 N1 127.34(15) . . ?
O1 Sm1 N1 80.20(16) 11_554 11_554 ?
O1 Sm1 N1 77.41(16) . 11_554 ?
N2 Sm1 N1 127.34(15) . 11_554 ?
N1 Sm1 N1 105.3(3) . 11_554 ?
O1 Sm1 Li1 36.3(2) 11_554 11_554 ?
O1 Sm1 Li1 114.0(3) . 11_554 ?
N2 Sm1 Li1 128.6(3) . 11_554 ?
N1 Sm1 Li1 41.3(2) . 11_554 ?
N1 Sm1 Li1 89.6(3) 11_554 11_554 ?
O1 Sm1 Si1 99.75(12) 11_554 11_554 ?
O1 Sm1 Si1 114.01(12) . 11_554 ?
N2 Sm1 Si1 25.78(4) . 11_554 ?
N1 Sm1 Si1 150.93(15) . 11_554 ?
N1 Sm1 Si1 102.61(15) 11_554 11_554 ?
Li1 Sm1 Si1 132.0(2) 11_554 11_554 ?
N2 Si1 C22 114.2(4) . . ?
N2 Si1 C24 112.3(3) . . ?
C22 Si1 C24 107.6(5) . . ?
N2 Si1 C23 109.9(4) . . ?
C22 Si1 C23 105.7(4) . . ?
C24 Si1 C23 106.8(4) . . ?
C1 O1 Li1 118.9(6) . . ?
C1 O1 Sm1 128.2(4) . . ?
Li1 O1 Sm1 97.3(4) . . ?
C28' O2 C25' 100.2(15) . . ?
C28' O2 C25 111.5(12) . . ?
C25' O2 C25 28.5(12) . . ?
C28' O2 C28 19.6(13) . . ?
C25' O2 C28 106.2(12) . . ?
C25 O2 C28 107.7(10) . . ?
C28' O2 Li1 132.6(11) . . ?
C25' O2 Li1 121.4(10) . . ?
C25 O2 Li1 115.9(8) . . ?
C28 O2 Li1 132.2(9) . . ?
C16 N1 C15 116.7(5) . . ?
C16 N1 Li1 91.5(5) . 11_554 ?
C15 N1 Li1 120.3(6) . 11_554 ?
C16 N1 Sm1 124.0(5) . . ?
C15 N1 Sm1 111.1(4) . . ?
Li1 N1 Sm1 88.3(4) 11_554 . ?
Si1 N2 Si1 122.7(5) 11_554 . ?
Si1 N2 Sm1 118.6(3) 11_554 . ?
Si1 N2 Sm1 118.6(3) . . ?
O1 C1 C6 118.3(6) . . ?
O1 C1 C2 122.4(6) . . ?
C6 C1 C2 119.3(6) . . ?
C3 C2 C1 117.3(6) . . ?
C3 C2 C7 121.6(5) . . ?
C1 C2 C7 121.1(5) . . ?
C2 C3 C4 124.7(6) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C5 116.5(6) . . ?
C3 C4 C11 122.1(6) . . ?
C5 C4 C11 121.4(6) . . ?
C6 C5 C4 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 120.2(6) . . ?
C5 C6 C15 121.3(6) . . ?
C1 C6 C15 118.4(5) . . ?
C9 C7 C2 111.1(6) . . ?
C9 C7 C8 109.3(6) . . ?
C2 C7 C8 111.3(5) . . ?
C9 C7 C10 107.1(6) . . ?
C2 C7 C10 111.6(5) . . ?
C8 C7 C10 106.1(6) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 98.4(10) . . ?
C14 C11 C13 107.8(7) . . ?
C12 C11 C13 120.0(9) . . ?
C14 C11 C12' 121.5(10) . . ?
C12 C11 C12' 28.7(9) . . ?
C13 C11 C12' 94.5(10) . . ?
C14 C11 C4 110.2(6) . . ?
C12 C11 C4 112.3(8) . . ?
C13 C11 C4 107.6(7) . . ?
C12' C11 C4 113.2(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C11 C12' H12D 109.5 . . ?
C11 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 115.3(6) . . ?
N1 C15 H15A 108.5 . . ?
C6 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C6 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C21 C16 N1 118.0(6) . . ?
C21 C16 C17 116.8(6) . . ?
N1 C16 C17 125.2(6) . . ?
C21 C16 Li1 83.2(5) . 11_554 ?
N1 C16 Li1 54.8(4) . 11_554 ?
C17 C16 Li1 133.0(6) . 11_554 ?
C18 C17 C16 120.2(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 122.3(7) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 Br1 121.3(6) . . ?
C20 C19 Br1 119.6(6) . . ?
C21 C20 C19 118.6(7) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C16 122.8(7) . . ?
C20 C21 Li1 142.1(6) . 11_554 ?
C16 C21 Li1 66.6(5) . 11_554 ?
C20 C21 H21 118.6 . . ?
C16 C21 H21 118.6 . . ?
Li1 C21 H21 65.8 11_554 . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 109.6(12) . . ?
O2 C25 H25A 109.8 . . ?
O2 C25 H25B 109.8 . . ?
C25 C26 C27 101.2(13) . . ?
C25 C26 H26A 111.5 . . ?
C27 C26 H26A 111.5 . . ?
C25 C26 H26B 111.5 . . ?
C27 C26 H26B 111.5 . . ?
H26A C26 H26B 109.3 . . ?
C26 C27 C28 99.8(14) . . ?
C26 C27 H27A 111.8 . . ?
C28 C27 H27A 111.8 . . ?
C26 C27 H27B 111.8 . . ?
C28 C27 H27B 111.8 . . ?
H27A C27 H27B 109.5 . . ?
O2 C28 C27 100.0(12) . . ?
O2 C28 H28A 111.8 . . ?
C27 C28 H28A 111.8 . . ?
O2 C28 H28B 111.8 . . ?
C27 C28 H28B 111.8 . . ?
H28A C28 H28B 109.5 . . ?
O2 C25' C26' 109.1(16) . . ?
O2 C25' H25C 109.9 . . ?
C26' C25' H25C 109.9 . . ?
O2 C25' H25D 109.9 . . ?
C26' C25' H25D 109.9 . . ?
H25C C25' H25D 108.3 . . ?
C25' C26' C27' 105.5(18) . . ?
C25' C26' H26C 110.6 . . ?
C27' C26' H26C 110.6 . . ?
C25' C26' H26D 110.6 . . ?
C27' C26' H26D 110.6 . . ?
H26C C26' H26D 108.8 . . ?
C26' C27' C28' 96.9(18) . . ?
C26' C27' H27C 112.4 . . ?
C28' C27' H27C 112.4 . . ?
C26' C27' H27D 112.4 . . ?
C28' C27' H27D 112.4 . . ?
H27C C27' H27D 109.9 . . ?
O2 C28' C27' 107.5(15) . . ?
O2 C28' H28C 110.2 . . ?
C27' C28' H28C 110.2 . . ?
O2 C28' H28D 110.2 . . ?
C27' C28' H28D 110.2 . . ?
H28C C28' H28D 108.5 . . ?
O2 Li1 O1 133.2(7) . . ?
O2 Li1 N1 126.0(7) . 11_554 ?
O1 Li1 N1 96.5(5) . 11_554 ?
O2 Li1 C16 115.6(6) . 11_554 ?
O1 Li1 C16 110.8(6) . 11_554 ?
N1 Li1 C16 33.7(3) 11_554 11_554 ?
O2 Li1 C21 122.6(6) . 11_554 ?
O1 Li1 C21 95.0(6) . 11_554 ?
N1 Li1 C21 57.7(4) 11_554 11_554 ?
C16 Li1 C21 30.2(3) 11_554 11_554 ?

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
O1 Sm1 O1 C1 86.9(5) 11_554 . . . ?
N2 Sm1 O1 C1 -93.1(5) . . . . ?
N1 Sm1 O1 C1 33.2(5) . . . . ?
N1 Sm1 O1 C1 141.4(5) 11_554 . . . ?
Li1 Sm1 O1 C1 57.5(6) 11_554 . . . ?
Si1 Sm1 O1 C1 -120.2(5) 11_554 . . . ?
O1 Sm1 O1 Li1 -49.2(5) 11_554 . . . ?
N2 Sm1 O1 Li1 130.8(5) . . . . ?
N1 Sm1 O1 Li1 -103.0(5) . . . . ?
N1 Sm1 O1 Li1 5.3(5) 11_554 . . . ?
Li1 Sm1 O1 Li1 -78.6(7) 11_554 . . . ?
Si1 Sm1 O1 Li1 103.6(5) 11_554 . . . ?
O1 Sm1 N1 C16 85.9(5) 11_554 . . . ?
O1 Sm1 N1 C16 -124.1(5) . . . . ?
N2 Sm1 N1 C16 -18.1(5) . . . . ?
N1 Sm1 N1 C16 161.9(5) 11_554 . . . ?
Li1 Sm1 N1 C16 90.7(6) 11_554 . . . ?
Si1 Sm1 N1 C16 -1.5(6) 11_554 . . . ?
O1 Sm1 N1 C15 -126.7(4) 11_554 . . . ?
O1 Sm1 N1 C15 23.2(4) . . . . ?
N2 Sm1 N1 C15 129.3(4) . . . . ?
N1 Sm1 N1 C15 -50.7(4) 11_554 . . . ?
Li1 Sm1 N1 C15 -122.0(7) 11_554 . . . ?
Si1 Sm1 N1 C15 145.8(3) 11_554 . . . ?
O1 Sm1 N1 Li1 -4.7(4) 11_554 . . 11_554 ?
O1 Sm1 N1 Li1 145.2(4) . . . 11_554 ?
N2 Sm1 N1 Li1 -108.7(4) . . . 11_554 ?
N1 Sm1 N1 Li1 71.3(4) 11_554 . . 11_554 ?
Si1 Sm1 N1 Li1 -92.2(5) 11_554 . . 11_554 ?
C22 Si1 N2 Si1 43.3(4) . . . 11_554 ?
C24 Si1 N2 Si1 -79.5(4) . . . 11_554 ?
C23 Si1 N2 Si1 161.8(3) . . . 11_554 ?
C22 Si1 N2 Sm1 -136.7(4) . . . . ?
C24 Si1 N2 Sm1 100.5(4) . . . . ?
C23 Si1 N2 Sm1 -18.2(3) . . . . ?
O1 Sm1 N2 Si1 73.25(13) 11_554 . . 11_554 ?
O1 Sm1 N2 Si1 -106.75(13) . . . 11_554 ?
N1 Sm1 N2 Si1 161.44(16) . . . 11_554 ?
N1 Sm1 N2 Si1 -18.56(16) 11_554 . . 11_554 ?
Li1 Sm1 N2 Si1 108.3(3) 11_554 . . 11_554 ?
O1 Sm1 N2 Si1 -106.75(13) 11_554 . . . ?
O1 Sm1 N2 Si1 73.25(13) . . . . ?
N1 Sm1 N2 Si1 -18.56(16) . . . . ?
N1 Sm1 N2 Si1 161.44(16) 11_554 . . . ?
Li1 Sm1 N2 Si1 -71.7(3) 11_554 . . . ?
Si1 Sm1 N2 Si1 180.000(2) 11_554 . . . ?
Li1 O1 C1 C6 78.1(8) . . . . ?
Sm1 O1 C1 C6 -50.1(8) . . . . ?
Li1 O1 C1 C2 -100.8(8) . . . . ?
Sm1 O1 C1 C2 130.9(5) . . . . ?
O1 C1 C2 C3 -178.6(6) . . . . ?
C6 C1 C2 C3 2.5(9) . . . . ?
O1 C1 C2 C7 2.1(10) . . . . ?
C6 C1 C2 C7 -176.9(6) . . . . ?
C1 C2 C3 C4 -1.0(11) . . . . ?
C7 C2 C3 C4 178.4(7) . . . . ?
C2 C3 C4 C5 -1.1(11) . . . . ?
C2 C3 C4 C11 179.0(7) . . . . ?
C3 C4 C5 C6 1.8(11) . . . . ?
C11 C4 C5 C6 -178.4(7) . . . . ?
C4 C5 C6 C1 -0.3(10) . . . . ?
C4 C5 C6 C15 177.8(7) . . . . ?
O1 C1 C6 C5 179.1(6) . . . . ?
C2 C1 C6 C5 -1.9(10) . . . . ?
O1 C1 C6 C15 0.9(9) . . . . ?
C2 C1 C6 C15 179.9(6) . . . . ?
C3 C2 C7 C9 -118.6(7) . . . . ?
C1 C2 C7 C9 60.7(8) . . . . ?
C3 C2 C7 C8 119.3(7) . . . . ?
C1 C2 C7 C8 -61.4(8) . . . . ?
C3 C2 C7 C10 0.9(9) . . . . ?
C1 C2 C7 C10 -179.8(6) . . . . ?
C3 C4 C11 C14 58.7(10) . . . . ?
C5 C4 C11 C14 -121.1(8) . . . . ?
C3 C4 C11 C12 167.4(10) . . . . ?
C5 C4 C11 C12 -12.5(13) . . . . ?
C3 C4 C11 C13 -58.5(9) . . . . ?
C5 C4 C11 C13 121.6(8) . . . . ?
C3 C4 C11 C12' -161.5(11) . . . . ?
C5 C4 C11 C12' 18.6(13) . . . . ?
C16 N1 C15 C6 80.0(7) . . . . ?
Li1 N1 C15 C6 -170.9(5) 11_554 . . . ?
Sm1 N1 C15 C6 -70.0(6) . . . . ?
C5 C6 C15 N1 -113.0(7) . . . . ?
C1 C6 C15 N1 65.1(8) . . . . ?
C15 N1 C16 C21 -177.3(6) . . . . ?
Li1 N1 C16 C21 57.4(7) 11_554 . . . ?
Sm1 N1 C16 C21 -31.6(8) . . . . ?
C15 N1 C16 C17 3.7(10) . . . . ?
Li1 N1 C16 C17 -121.6(8) 11_554 . . . ?
Sm1 N1 C16 C17 149.4(6) . . . . ?
C15 N1 C16 Li1 125.3(7) . . . 11_554 ?
Sm1 N1 C16 Li1 -89.0(5) . . . 11_554 ?
C21 C16 C17 C18 2.0(11) . . . . ?
N1 C16 C17 C18 -178.9(7) . . . . ?
Li1 C16 C17 C18 108.9(10) 11_554 . . . ?
C16 C17 C18 C19 1.8(12) . . . . ?
C17 C18 C19 C20 -4.8(12) . . . . ?
C17 C18 C19 Br1 177.1(6) . . . . ?
C18 C19 C20 C21 3.9(12) . . . . ?
Br1 C19 C20 C21 -178.0(6) . . . . ?
C19 C20 C21 C16 0.0(12) . . . . ?
C19 C20 C21 Li1 -93.4(11) . . . 11_554 ?
N1 C16 C21 C20 178.0(7) . . . . ?
C17 C16 C21 C20 -2.9(11) . . . . ?
Li1 C16 C21 C20 -138.1(8) 11_554 . . . ?
N1 C16 C21 Li1 -43.9(6) . . . 11_554 ?
C17 C16 C21 Li1 135.2(7) . . . 11_554 ?
C28' O2 C25 C26 11(2) . . . . ?
C25' O2 C25 C26 81(3) . . . . ?
C28 O2 C25 C26 -10.0(19) . . . . ?
Li1 O2 C25 C26 -169.9(12) . . . . ?
O2 C25 C26 C27 -19.7(19) . . . . ?
C25 C26 C27 C28 39.4(19) . . . . ?
C28' O2 C28 C27 -70(4) . . . . ?
C25' O2 C28 C27 5.1(19) . . . . ?
C25 O2 C28 C27 34.9(18) . . . . ?
Li1 O2 C28 C27 -169.7(10) . . . . ?
C26 C27 C28 O2 -45.3(18) . . . . ?
C28' O2 C25' C26' 27(2) . . . . ?
C25 O2 C25' C26' -89(3) . . . . ?
C28 O2 C25' C26' 8(2) . . . . ?
Li1 O2 C25' C26' -176.4(15) . . . . ?
O2 C25' C26' C27' -1(3) . . . . ?
C25' C26' C27' C28' -24(3) . . . . ?
C25' O2 C28' C27' -45(2) . . . . ?
C25 O2 C28' C27' -18(2) . . . . ?
C28 O2 C28' C27' 65(4) . . . . ?
Li1 O2 C28' C27' 162.7(13) . . . . ?
C26' C27' C28' O2 44(3) . . . . ?
C28' O2 Li1 O1 10(2) . . . . ?
C25' O2 Li1 O1 -137.9(16) . . . . ?
C25 O2 Li1 O1 -169.8(12) . . . . ?
C28 O2 Li1 O1 36.3(18) . . . . ?
C28' O2 Li1 N1 160.4(16) . . . 11_554 ?
C25' O2 Li1 N1 12.9(18) . . . 11_554 ?
C25 O2 Li1 N1 -19.0(15) . . . 11_554 ?
C28 O2 Li1 N1 -172.9(12) . . . 11_554 ?
C28' O2 Li1 C16 -162.0(15) . . . 11_554 ?
C25' O2 Li1 C16 50.5(16) . . . 11_554 ?
C25 O2 Li1 C16 18.6(13) . . . 11_554 ?
C28 O2 Li1 C16 -135.3(12) . . . 11_554 ?
C28' O2 Li1 C21 -128.2(16) . . . 11_554 ?
C25' O2 Li1 C21 84.3(16) . . . 11_554 ?
C25 O2 Li1 C21 52.4(13) . . . 11_554 ?
C28 O2 Li1 C21 -101.5(13) . . . 11_554 ?
C1 O1 Li1 O2 9.0(13) . . . . ?
Sm1 O1 Li1 O2 150.5(10) . . . . ?
C1 O1 Li1 N1 -147.6(5) . . . 11_554 ?
Sm1 O1 Li1 N1 -6.1(6) . . . 11_554 ?
C1 O1 Li1 C16 -179.1(5) . . . 11_554 ?
Sm1 O1 Li1 C16 -37.6(6) . . . 11_554 ?
C1 O1 Li1 C21 154.4(5) . . . 11_554 ?
Sm1 O1 Li1 C21 -64.1(4) . . . 11_554 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex8
_database_code_depnum_ccdc_archive 'CCDC 1412817'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H86 Br2 Li2 N3 Nd O4 Si2'
_chemical_formula_sum            'C56 H86 Br2 Li2 N3 Nd O4 Si2'
_chemical_formula_weight         1239.40

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'
Br Br -0.2901 2.4595 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_Int_Tables_number      110


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'-x, y, z+1/2'
'y, x+1/2, z+3/4'
'x+1/2, -y+1/2, z'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1, z+5/4'
'x+1, -y+1, z+1/2'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   21.6873(19)
_cell_length_b                   21.6873(19)
_cell_length_c                   26.622(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12521.6(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    19547
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5112
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_T_max  0.318
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25396
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.45
_reflns_number_total             5836
_reflns_number_gt                4427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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)+(0.0514P)²+7.1917P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.034(15)
_refine_ls_number_reflns         5836
_refine_ls_number_parameters     317
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.102
_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
Nd1 Nd 0.5000 1.0000 0.40825(6) 0.03349(11) Uani 1 2 d S . .
Br1 Br 0.39939(5) 0.66434(4) 0.43140(4) 0.0980(3) Uani 1 1 d . . .
Si1 Si 0.51680(11) 0.93264(11) 0.52585(7) 0.0640(5) Uani 1 1 d . . .
O1 O 0.60046(18) 0.99518(16) 0.37938(16) 0.0424(9) Uani 1 1 d . . .
O2 O 0.6345(2) 1.0789(3) 0.2757(2) 0.0864(18) Uani 1 1 d D . .
N1 N 0.4931(2) 0.9109(2) 0.3526(2) 0.0453(12) Uani 1 1 d . . .
N2 N 0.5000 1.0000 0.4960(3) 0.0458(19) Uani 1 2 d S . .
C1 C 0.6334(3) 0.9441(3) 0.3676(2) 0.0426(13) Uani 1 1 d . . .
C2 C 0.6940(3) 0.9346(3) 0.3863(2) 0.0450(13) Uani 1 1 d . . .
C3 C 0.7227(3) 0.8797(3) 0.3722(2) 0.0486(15) Uani 1 1 d . . .
H3 H 0.7624 0.8721 0.3852 0.058 Uiso 1 1 calc R . .
C4 C 0.6982(3) 0.8362(3) 0.3413(2) 0.0522(15) Uani 1 1 d . A .
C5 C 0.6394(3) 0.8474(3) 0.3224(2) 0.0467(15) Uani 1 1 d . . .
H5 H 0.6214 0.8186 0.3005 0.056 Uiso 1 1 calc R . .
C6 C 0.6070(3) 0.9002(3) 0.3352(2) 0.0424(14) Uani 1 1 d . . .
C7 C 0.7253(3) 0.9818(3) 0.4204(3) 0.0517(15) Uani 1 1 d . . .
C8 C 0.6888(4) 0.9925(3) 0.4696(3) 0.063(2) Uani 1 1 d . . .
H8A H 0.6906 0.9556 0.4902 0.095 Uiso 1 1 calc R . .
H8B H 0.6462 1.0018 0.4617 0.095 Uiso 1 1 calc R . .
H8C H 0.7068 1.0268 0.4879 0.095 Uiso 1 1 calc R . .
C9 C 0.7335(3) 1.0436(3) 0.3935(3) 0.071(2) Uani 1 1 d . . .
H9A H 0.6939 1.0578 0.3813 0.107 Uiso 1 1 calc R . .
H9B H 0.7616 1.0385 0.3654 0.107 Uiso 1 1 calc R . .
H9C H 0.7503 1.0736 0.4168 0.107 Uiso 1 1 calc R . .
C10 C 0.7903(3) 0.9611(3) 0.4367(3) 0.0658(18) Uani 1 1 d . . .
H10A H 0.8154 0.9537 0.4072 0.099 Uiso 1 1 calc R . .
H10B H 0.7872 0.9235 0.4562 0.099 Uiso 1 1 calc R . .
H10C H 0.8091 0.9932 0.4570 0.099 Uiso 1 1 calc R . .
C11 C 0.7333(3) 0.7764(3) 0.3277(3) 0.0623(19) Uani 1 1 d . . .
C12 C 0.7031(8) 0.7413(8) 0.2844(7) 0.070(4) Uiso 0.50 1 d P A 1
H12A H 0.7316 0.7105 0.2717 0.105 Uiso 0.50 1 calc PR A 1
H12B H 0.6927 0.7698 0.2577 0.105 Uiso 0.50 1 calc PR A 1
H12C H 0.6660 0.7211 0.2964 0.105 Uiso 0.50 1 calc PR A 1
C12' C 0.6909(8) 0.7267(8) 0.3063(6) 0.066(4) Uiso 0.50 1 d P A 2
H12D H 0.7120 0.6873 0.3068 0.100 Uiso 0.50 1 calc PR A 2
H12E H 0.6800 0.7372 0.2720 0.100 Uiso 0.50 1 calc PR A 2
H12F H 0.6537 0.7242 0.3265 0.100 Uiso 0.50 1 calc PR A 2
C13 C 0.7474(4) 0.7420(4) 0.3773(5) 0.097(4) Uani 1 1 d . A .
H13A H 0.7674 0.7030 0.3697 0.146 Uiso 1 1 calc R . .
H13B H 0.7092 0.7343 0.3952 0.146 Uiso 1 1 calc R . .
H13C H 0.7745 0.7669 0.3979 0.146 Uiso 1 1 calc R . .
C14 C 0.7942(5) 0.7919(4) 0.3024(4) 0.095(3) Uani 1 1 d . A .
H14A H 0.7865 0.8061 0.2684 0.143 Uiso 1 1 calc R . .
H14B H 0.8200 0.7553 0.3013 0.143 Uiso 1 1 calc R . .
H14C H 0.8150 0.8240 0.3212 0.143 Uiso 1 1 calc R . .
C15 C 0.5427(3) 0.9122(3) 0.3145(2) 0.0453(14) Uani 1 1 d . . .
H15A H 0.5425 0.9527 0.2981 0.054 Uiso 1 1 calc R . .
H15B H 0.5336 0.8812 0.2888 0.054 Uiso 1 1 calc R . .
C16 C 0.4724(3) 0.8529(3) 0.3670(2) 0.0509(16) Uani 1 1 d . . .
C17 C 0.4918(3) 0.7962(3) 0.3478(3) 0.0536(16) Uani 1 1 d . . .
H17 H 0.5209 0.7956 0.3216 0.064 Uiso 1 1 calc R . .
C18 C 0.4695(3) 0.7408(3) 0.3662(3) 0.0621(18) Uani 1 1 d . . .
H18 H 0.4831 0.7034 0.3522 0.075 Uiso 1 1 calc R . .
C19 C 0.4274(3) 0.7402(3) 0.4051(3) 0.0641(18) Uani 1 1 d . . .
C20 C 0.4052(3) 0.7952(4) 0.4231(3) 0.0660(19) Uani 1 1 d . . .
H20 H 0.3743 0.7953 0.4479 0.079 Uiso 1 1 calc R . .
C21 C 0.4277(3) 0.8500(3) 0.4053(3) 0.0600(17) Uani 1 1 d . . .
H21 H 0.4129 0.8870 0.4192 0.072 Uiso 1 1 calc R . .
C22 C 0.5698(5) 0.9411(5) 0.5814(3) 0.100(3) Uani 1 1 d . . .
H22A H 0.5497 0.9654 0.6072 0.150 Uiso 1 1 calc R . .
H22B H 0.6075 0.9615 0.5709 0.150 Uiso 1 1 calc R . .
H22C H 0.5797 0.9006 0.5947 0.150 Uiso 1 1 calc R . .
C23 C 0.5575(4) 0.8782(4) 0.4819(3) 0.074(2) Uani 1 1 d . . .
H23A H 0.5927 0.8989 0.4670 0.110 Uiso 1 1 calc R . .
H23B H 0.5293 0.8654 0.4556 0.110 Uiso 1 1 calc R . .
H23C H 0.5715 0.8424 0.5004 0.110 Uiso 1 1 calc R . .
C24 C 0.4466(4) 0.8916(4) 0.5484(3) 0.090(3) Uani 1 1 d . . .
H24A H 0.4171 0.8883 0.5211 0.134 Uiso 1 1 calc R . .
H24B H 0.4283 0.9145 0.5759 0.134 Uiso 1 1 calc R . .
H24C H 0.4579 0.8507 0.5598 0.134 Uiso 1 1 calc R . .
C25 C 0.6117(7) 1.1293(7) 0.2465(6) 0.071(2) Uiso 0.50 1 d PD B 1
H25A H 0.6061 1.1658 0.2677 0.085 Uiso 0.50 1 calc PR B 1
H25B H 0.5720 1.1187 0.2313 0.085 Uiso 0.50 1 calc PR B 1
C26 C 0.6581(7) 1.1414(8) 0.2074(6) 0.071(2) Uiso 0.50 1 d PD B 1
H26A H 0.6760 1.1824 0.2122 0.085 Uiso 0.50 1 calc PR B 1
H26B H 0.6385 1.1402 0.1742 0.085 Uiso 0.50 1 calc PR B 1
C27 C 0.7079(7) 1.0931(7) 0.2103(5) 0.071(2) Uiso 0.50 1 d PD B 1
H27A H 0.7028 1.0615 0.1843 0.085 Uiso 0.50 1 calc PR B 1
H27B H 0.7491 1.1115 0.2074 0.085 Uiso 0.50 1 calc PR B 1
C28 C 0.6974(5) 1.0672(8) 0.2615(5) 0.071(2) Uiso 0.50 1 d PD B 1
H28A H 0.7054 1.0228 0.2614 0.085 Uiso 0.50 1 calc PR B 1
H28B H 0.7255 1.0866 0.2856 0.085 Uiso 0.50 1 calc PR B 1
C25' C 0.6000(9) 1.1006(12) 0.2337(6) 0.111(4) Uiso 0.50 1 d PD B 2
H25C H 0.5674 1.1283 0.2457 0.133 Uiso 0.50 1 calc PR B 2
H25D H 0.5802 1.0655 0.2171 0.133 Uiso 0.50 1 calc PR B 2
C26' C 0.6377(10) 1.1331(10) 0.1976(9) 0.111(4) Uiso 0.50 1 d PD B 2
H26C H 0.6172 1.1411 0.1655 0.133 Uiso 0.50 1 calc PR B 2
H26D H 0.6573 1.1704 0.2109 0.133 Uiso 0.50 1 calc PR B 2
C27' C 0.6757(11) 1.0820(10) 0.1973(8) 0.111(4) Uiso 0.50 1 d PD B 2
H27C H 0.7165 1.0944 0.1851 0.133 Uiso 0.50 1 calc PR B 2
H27D H 0.6590 1.0519 0.1734 0.133 Uiso 0.50 1 calc PR B 2
C28' C 0.6833(8) 1.0507(10) 0.2483(7) 0.111(4) Uiso 0.50 1 d PD B 2
H28C H 0.6778 1.0059 0.2459 0.133 Uiso 0.50 1 calc PR B 2
H28D H 0.7236 1.0597 0.2633 0.133 Uiso 0.50 1 calc PR B 2
Li1 Li 0.5941(5) 1.0602(6) 0.3348(5) 0.061(3) 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
Nd1 O1 2.313(4) 11_564 ?
Nd1 O1 2.313(4) . ?
Nd1 N2 2.337(8) . ?
Nd1 N1 2.438(5) . ?
Nd1 N1 2.438(5) 11_564 ?
Nd1 Li1 3.113(10) 11_564 ?
Nd1 Li1 3.113(10) . ?
Nd1 Si1 3.474(2) 11_564 ?
Br1 C19 1.889(7) . ?
Si1 N2 1.702(4) . ?
Si1 C24 1.862(8) . ?
Si1 C22 1.882(8) . ?
Si1 C23 1.882(8) . ?
O1 C1 1.355(7) . ?
O1 Li1 1.848(11) . ?
O2 C28' 1.423(10) . ?
O2 C25' 1.426(9) . ?
O2 C25 1.429(9) . ?
O2 C28 1.438(9) . ?
O2 Li1 1.846(12) . ?
N1 C16 1.391(8) . ?
N1 C15 1.479(8) . ?
N1 Li1 2.048(12) 11_564 ?
N2 Si1 1.702(4) 11_564 ?
C1 C6 1.408(8) . ?
C1 C2 1.419(8) . ?
C2 C3 1.395(9) . ?
C2 C7 1.528(8) . ?
C3 C4 1.361(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(9) . ?
C4 C11 1.545(9) . ?
C5 C6 1.386(9) . ?
C5 H5 0.9400 . ?
C6 C15 1.522(8) . ?
C7 C9 1.530(10) . ?
C7 C10 1.541(9) . ?
C7 C8 1.549(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C14 1.521(12) . ?
C11 C12' 1.527(17) . ?
C11 C12 1.529(19) . ?
C11 C13 1.547(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C12' H12E 0.9700 . ?
C12' H12F 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.396(9) . ?
C16 C21 1.409(9) . ?
C16 Li1 2.523(13) 11_564 ?
C17 C18 1.385(10) . ?
C17 H17 0.9400 . ?
C18 C19 1.381(10) . ?
C18 H18 0.9400 . ?
C19 C20 1.372(10) . ?
C20 C21 1.369(10) . ?
C20 H20 0.9400 . ?
C21 Li1 2.745(16) 11_564 ?
C21 H21 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.472(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.508(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.489(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C25' C26' 1.445(18) . ?
C25' H25C 0.9800 . ?
C25' H25D 0.9800 . ?
C26' C27' 1.380(17) . ?
C26' H26C 0.9800 . ?
C26' H26D 0.9800 . ?
C27' C28' 1.527(17) . ?
C27' H27C 0.9800 . ?
C27' H27D 0.9800 . ?
C28' H28C 0.9800 . ?
C28' H28D 0.9800 . ?
Li1 N1 2.048(12) 11_564 ?
Li1 C16 2.523(13) 11_564 ?
Li1 C21 2.745(16) 11_564 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O1 141.2(2) 11_564 . ?
O1 Nd1 N2 109.41(11) 11_564 . ?
O1 Nd1 N2 109.41(11) . . ?
O1 Nd1 N1 77.08(14) 11_564 . ?
O1 Nd1 N1 79.62(15) . . ?
N2 Nd1 N1 127.40(14) . . ?
O1 Nd1 N1 79.62(15) 11_564 11_564 ?
O1 Nd1 N1 77.08(14) . 11_564 ?
N2 Nd1 N1 127.40(14) . 11_564 ?
N1 Nd1 N1 105.2(3) . 11_564 ?
O1 Nd1 Li1 36.2(2) 11_564 11_564 ?
O1 Nd1 Li1 113.0(2) . 11_564 ?
N2 Nd1 Li1 128.9(3) . 11_564 ?
N1 Nd1 Li1 41.1(2) . 11_564 ?
N1 Nd1 Li1 89.5(3) 11_564 11_564 ?
O1 Nd1 Li1 113.0(2) 11_564 . ?
O1 Nd1 Li1 36.2(2) . . ?
N2 Nd1 Li1 128.9(3) . . ?
N1 Nd1 Li1 89.5(3) . . ?
N1 Nd1 Li1 41.1(2) 11_564 . ?
Li1 Nd1 Li1 102.2(5) 11_564 . ?
O1 Nd1 Si1 100.47(11) 11_564 11_564 ?
O1 Nd1 Si1 114.67(12) . 11_564 ?
N2 Nd1 Si1 25.68(4) . 11_564 ?
N1 Nd1 Si1 150.93(14) . 11_564 ?
N1 Nd1 Si1 102.75(14) 11_564 11_564 ?
Li1 Nd1 Si1 132.3(2) 11_564 11_564 ?
Li1 Nd1 Si1 117.3(3) . 11_564 ?
N2 Si1 C24 112.7(3) . . ?
N2 Si1 C22 114.5(4) . . ?
C24 Si1 C22 107.0(4) . . ?
N2 Si1 C23 110.4(3) . . ?
C24 Si1 C23 106.5(4) . . ?
C22 Si1 C23 105.2(4) . . ?
C1 O1 Li1 121.0(5) . . ?
C1 O1 Nd1 127.6(3) . . ?
Li1 O1 Nd1 96.2(4) . . ?
C28' O2 C25' 97.5(13) . . ?
C28' O2 C25 107.9(11) . . ?
C25' O2 C25 30.6(11) . . ?
C28' O2 C28 23.7(11) . . ?
C25' O2 C28 110.5(11) . . ?
C25 O2 C28 108.6(9) . . ?
C28' O2 Li1 134.1(10) . . ?
C25' O2 Li1 119.4(10) . . ?
C25 O2 Li1 117.8(7) . . ?
C28 O2 Li1 129.5(7) . . ?
C16 N1 C15 116.1(5) . . ?
C16 N1 Li1 92.4(5) . 11_564 ?
C15 N1 Li1 120.5(5) . 11_564 ?
C16 N1 Nd1 124.7(4) . . ?
C15 N1 Nd1 111.0(4) . . ?
Li1 N1 Nd1 87.4(3) 11_564 . ?
Si1 N2 Si1 124.4(5) . 11_564 ?
Si1 N2 Nd1 117.8(2) . . ?
Si1 N2 Nd1 117.8(2) 11_564 . ?
O1 C1 C6 118.7(5) . . ?
O1 C1 C2 121.8(5) . . ?
C6 C1 C2 119.5(5) . . ?
C3 C2 C1 116.4(5) . . ?
C3 C2 C7 122.2(5) . . ?
C1 C2 C7 121.5(5) . . ?
C4 C3 C2 125.4(6) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
C3 C4 C5 117.1(6) . . ?
C3 C4 C11 122.0(6) . . ?
C5 C4 C11 120.9(6) . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 120.2(6) . . ?
C5 C6 C15 121.2(5) . . ?
C1 C6 C15 118.6(5) . . ?
C2 C7 C9 111.2(5) . . ?
C2 C7 C10 112.3(5) . . ?
C9 C7 C10 106.3(6) . . ?
C2 C7 C8 112.1(5) . . ?
C9 C7 C8 108.9(6) . . ?
C10 C7 C8 105.8(6) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12' 120.8(9) . . ?
C14 C11 C12 98.4(10) . . ?
C12' C11 C12 27.0(8) . . ?
C14 C11 C4 110.3(6) . . ?
C12' C11 C4 112.5(9) . . ?
C12 C11 C4 112.6(9) . . ?
C14 C11 C13 108.2(7) . . ?
C12' C11 C13 95.6(9) . . ?
C12 C11 C13 119.1(10) . . ?
C4 C11 C13 107.7(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C11 C12' H12D 109.5 . . ?
C11 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 114.5(5) . . ?
N1 C15 H15A 108.6 . . ?
C6 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C6 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
N1 C16 C17 126.9(6) . . ?
N1 C16 C21 117.5(6) . . ?
C17 C16 C21 115.7(6) . . ?
N1 C16 Li1 54.2(4) . 11_564 ?
C17 C16 Li1 134.9(5) . 11_564 ?
C21 C16 Li1 83.4(5) . 11_564 ?
C18 C17 C16 122.0(7) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 120.3(7) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 Br1 121.0(6) . . ?
C18 C19 Br1 119.9(6) . . ?
C21 C20 C19 120.6(7) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 122.3(6) . . ?
C20 C21 Li1 142.2(6) . 11_564 ?
C16 C21 Li1 65.9(5) . 11_564 ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
Li1 C21 H21 66.7 11_564 . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 106.6(11) . . ?
O2 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O2 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 C27 109.2(13) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C26 101.5(12) . . ?
C28 C27 H27A 111.5 . . ?
C26 C27 H27A 111.5 . . ?
C28 C27 H27B 111.5 . . ?
C26 C27 H27B 111.5 . . ?
H27A C27 H27B 109.3 . . ?
O2 C28 C27 108.7(11) . . ?
O2 C28 H28A 109.9 . . ?
C27 C28 H28A 110.0 . . ?
O2 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O2 C25' C26' 112.6(17) . . ?
O2 C25' H25C 109.1 . . ?
C26' C25' H25C 109.1 . . ?
O2 C25' H25D 109.1 . . ?
C26' C25' H25D 109.1 . . ?
H25C C25' H25D 107.8 . . ?
C27' C26' C25' 87.2(19) . . ?
C27' C26' H26C 114.1 . . ?
C25' C26' H26C 114.1 . . ?
C27' C26' H26D 114.1 . . ?
C25' C26' H26D 114.1 . . ?
H26C C26' H26D 111.3 . . ?
C26' C27' C28' 114.5(19) . . ?
C26' C27' H27C 108.6 . . ?
C28' C27' H27C 108.6 . . ?
C26' C27' H27D 108.6 . . ?
C28' C27' H27D 108.6 . . ?
H27C C27' H27D 107.6 . . ?
O2 C28' C27' 100.7(14) . . ?
O2 C28' H28C 111.6 . . ?
C27' C28' H28C 111.6 . . ?
O2 C28' H28D 111.6 . . ?
C27' C28' H28D 111.6 . . ?
H28C C28' H28D 109.4 . . ?
O2 Li1 O1 132.7(7) . . ?
O2 Li1 N1 124.7(6) . 11_564 ?
O1 Li1 N1 98.8(5) . 11_564 ?
O2 Li1 C16 113.4(5) . 11_564 ?
O1 Li1 C16 113.3(6) . 11_564 ?
N1 Li1 C16 33.4(3) 11_564 11_564 ?
O2 Li1 C21 120.6(6) . 11_564 ?
O1 Li1 C21 96.6(5) . 11_564 ?
N1 Li1 C21 57.7(4) 11_564 11_564 ?
C16 Li1 C21 30.7(3) 11_564 11_564 ?
O2 Li1 Nd1 159.8(7) . . ?
O1 Li1 Nd1 47.6(3) . . ?
N1 Li1 Nd1 51.5(3) 11_564 . ?
C16 Li1 Nd1 74.1(3) 11_564 . ?
C21 Li1 Nd1 75.8(3) 11_564 . ?

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
O1 Nd1 O1 C1 -87.9(4) 11_564 . . . ?
N2 Nd1 O1 C1 92.1(4) . . . . ?
N1 Nd1 O1 C1 -34.0(4) . . . . ?
N1 Nd1 O1 C1 -142.4(5) 11_564 . . . ?
Li1 Nd1 O1 C1 -58.6(5) 11_564 . . . ?
Li1 Nd1 O1 C1 -137.6(7) . . . . ?
Si1 Nd1 O1 C1 119.3(4) 11_564 . . . ?
O1 Nd1 O1 Li1 49.8(5) 11_564 . . . ?
N2 Nd1 O1 Li1 -130.2(5) . . . . ?
N1 Nd1 O1 Li1 103.6(5) . . . . ?
N1 Nd1 O1 Li1 -4.8(5) 11_564 . . . ?
Li1 Nd1 O1 Li1 79.1(7) 11_564 . . . ?
Si1 Nd1 O1 Li1 -103.1(5) 11_564 . . . ?
O1 Nd1 N1 C16 -86.8(4) 11_564 . . . ?
O1 Nd1 N1 C16 124.4(5) . . . . ?
N2 Nd1 N1 C16 17.9(5) . . . . ?
N1 Nd1 N1 C16 -162.1(5) 11_564 . . . ?
Li1 Nd1 N1 C16 -91.1(6) 11_564 . . . ?
Li1 Nd1 N1 C16 159.5(5) . . . . ?
Si1 Nd1 N1 C16 1.5(6) 11_564 . . . ?
O1 Nd1 N1 C15 126.0(4) 11_564 . . . ?
O1 Nd1 N1 C15 -22.7(4) . . . . ?
N2 Nd1 N1 C15 -129.2(3) . . . . ?
N1 Nd1 N1 C15 50.8(3) 11_564 . . . ?
Li1 Nd1 N1 C15 121.7(6) 11_564 . . . ?
Li1 Nd1 N1 C15 12.3(4) . . . . ?
Si1 Nd1 N1 C15 -145.6(3) 11_564 . . . ?
O1 Nd1 N1 Li1 4.3(4) 11_564 . . 11_564 ?
O1 Nd1 N1 Li1 -144.4(4) . . . 11_564 ?
N2 Nd1 N1 Li1 109.0(4) . . . 11_564 ?
N1 Nd1 N1 Li1 -71.0(4) 11_564 . . 11_564 ?
Li1 Nd1 N1 Li1 -109.4(5) . . . 11_564 ?
Si1 Nd1 N1 Li1 92.6(5) 11_564 . . 11_564 ?
C24 Si1 N2 Si1 80.0(3) . . . 11_564 ?
C22 Si1 N2 Si1 -42.6(4) . . . 11_564 ?
C23 Si1 N2 Si1 -161.1(3) . . . 11_564 ?
C24 Si1 N2 Nd1 -100.0(3) . . . . ?
C22 Si1 N2 Nd1 137.4(4) . . . . ?
C23 Si1 N2 Nd1 18.9(3) . . . . ?
O1 Nd1 N2 Si1 106.75(13) 11_564 . . . ?
O1 Nd1 N2 Si1 -73.25(13) . . . . ?
N1 Nd1 N2 Si1 18.41(16) . . . . ?
N1 Nd1 N2 Si1 -161.59(16) 11_564 . . . ?
Li1 Nd1 N2 Si1 71.4(3) 11_564 . . . ?
Li1 Nd1 N2 Si1 -108.6(3) . . . . ?
Si1 Nd1 N2 Si1 180.000(3) 11_564 . . . ?
O1 Nd1 N2 Si1 -73.25(13) 11_564 . . 11_564 ?
O1 Nd1 N2 Si1 106.75(13) . . . 11_564 ?
N1 Nd1 N2 Si1 -161.59(16) . . . 11_564 ?
N1 Nd1 N2 Si1 18.41(16) 11_564 . . 11_564 ?
Li1 Nd1 N2 Si1 -108.6(3) 11_564 . . 11_564 ?
Li1 Nd1 N2 Si1 71.4(3) . . . 11_564 ?
Li1 O1 C1 C6 -78.1(7) . . . . ?
Nd1 O1 C1 C6 50.5(7) . . . . ?
Li1 O1 C1 C2 100.5(7) . . . . ?
Nd1 O1 C1 C2 -130.9(5) . . . . ?
O1 C1 C2 C3 178.9(5) . . . . ?
C6 C1 C2 C3 -2.5(8) . . . . ?
O1 C1 C2 C7 -0.4(8) . . . . ?
C6 C1 C2 C7 178.2(5) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
C7 C2 C3 C4 -178.7(6) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
C2 C3 C4 C11 -179.8(6) . . . . ?
C3 C4 C5 C6 -1.0(9) . . . . ?
C11 C4 C5 C6 178.6(6) . . . . ?
C4 C5 C6 C1 0.4(9) . . . . ?
C4 C5 C6 C15 -179.9(6) . . . . ?
O1 C1 C6 C5 -180.0(5) . . . . ?
C2 C1 C6 C5 1.4(8) . . . . ?
O1 C1 C6 C15 0.3(8) . . . . ?
C2 C1 C6 C15 -178.3(5) . . . . ?
C3 C2 C7 C9 118.6(7) . . . . ?
C1 C2 C7 C9 -62.1(7) . . . . ?
C3 C2 C7 C10 -0.3(8) . . . . ?
C1 C2 C7 C10 179.0(6) . . . . ?
C3 C2 C7 C8 -119.2(6) . . . . ?
C1 C2 C7 C8 60.0(7) . . . . ?
C3 C4 C11 C14 -59.2(9) . . . . ?
C5 C4 C11 C14 121.3(8) . . . . ?
C3 C4 C11 C12' 162.8(9) . . . . ?
C5 C4 C11 C12' -16.8(12) . . . . ?
C3 C4 C11 C12 -168.0(10) . . . . ?
C5 C4 C11 C12 12.5(12) . . . . ?
C3 C4 C11 C13 58.7(9) . . . . ?
C5 C4 C11 C13 -120.8(7) . . . . ?
C16 N1 C15 C6 -80.0(7) . . . . ?
Li1 N1 C15 C6 170.0(5) 11_564 . . . ?
Nd1 N1 C15 C6 70.2(6) . . . . ?
C5 C6 C15 N1 113.2(6) . . . . ?
C1 C6 C15 N1 -67.1(7) . . . . ?
C15 N1 C16 C17 -2.7(9) . . . . ?
Li1 N1 C16 C17 123.2(7) 11_564 . . . ?
Nd1 N1 C16 C17 -148.3(5) . . . . ?
C15 N1 C16 C21 176.4(5) . . . . ?
Li1 N1 C16 C21 -57.7(6) 11_564 . . . ?
Nd1 N1 C16 C21 30.8(7) . . . . ?
C15 N1 C16 Li1 -125.9(6) . . . 11_564 ?
Nd1 N1 C16 Li1 88.5(5) . . . 11_564 ?
N1 C16 C17 C18 177.7(6) . . . . ?
C21 C16 C17 C18 -1.5(10) . . . . ?
Li1 C16 C17 C18 -108.9(9) 11_564 . . . ?
C16 C17 C18 C19 -0.9(11) . . . . ?
C17 C18 C19 C20 3.9(10) . . . . ?
C17 C18 C19 Br1 -177.9(5) . . . . ?
C18 C19 C20 C21 -4.7(11) . . . . ?
Br1 C19 C20 C21 177.2(6) . . . . ?
C19 C20 C21 C16 2.4(11) . . . . ?
C19 C20 C21 Li1 93.9(10) . . . 11_564 ?
N1 C16 C21 C20 -178.5(7) . . . . ?
C17 C16 C21 C20 0.7(10) . . . . ?
Li1 C16 C21 C20 137.9(7) 11_564 . . . ?
N1 C16 C21 Li1 43.6(5) . . . 11_564 ?
C17 C16 C21 Li1 -137.1(6) . . . 11_564 ?
C28' O2 C25 C26 -14.8(18) . . . . ?
C25' O2 C25 C26 -89(3) . . . . ?
C28 O2 C25 C26 10.1(17) . . . . ?
Li1 O2 C25 C26 169.7(11) . . . . ?
O2 C25 C26 C27 4.9(19) . . . . ?
C25 C26 C27 C28 -17.0(18) . . . . ?
C28' O2 C28 C27 70(3) . . . . ?
C25' O2 C28 C27 10.7(19) . . . . ?
C25 O2 C28 C27 -21.8(17) . . . . ?
Li1 O2 C28 C27 -178.2(10) . . . . ?
C26 C27 C28 O2 23.3(17) . . . . ?
C28' O2 C25' C26' -49(2) . . . . ?
C25 O2 C25' C26' 64(2) . . . . ?
C28 O2 C25' C26' -28(2) . . . . ?
Li1 O2 C25' C26' 159.6(15) . . . . ?
O2 C25' C26' C27' 53(2) . . . . ?
C25' C26' C27' C28' -37(3) . . . . ?
C25' O2 C28' C27' 18(2) . . . . ?
C25 O2 C28' C27' -11(2) . . . . ?
C28 O2 C28' C27' -107(4) . . . . ?
Li1 O2 C28' C27' 163.2(13) . . . . ?
C26' C27' C28' O2 14(3) . . . . ?
C28' O2 Li1 O1 -3(2) . . . . ?
C25' O2 Li1 O1 136.1(15) . . . . ?
C25 O2 Li1 O1 171.1(12) . . . . ?
C28 O2 Li1 O1 -34.3(17) . . . . ?
C28' O2 Li1 N1 -156.2(15) . . . 11_564 ?
C25' O2 Li1 N1 -17.2(17) . . . 11_564 ?
C25 O2 Li1 N1 17.8(14) . . . 11_564 ?
C28 O2 Li1 N1 172.4(11) . . . 11_564 ?
C28' O2 Li1 C16 167.5(15) . . . 11_564 ?
C25' O2 Li1 C16 -53.4(15) . . . 11_564 ?
C25 O2 Li1 C16 -18.4(13) . . . 11_564 ?
C28 O2 Li1 C16 136.2(11) . . . 11_564 ?
C28' O2 Li1 C21 134.0(15) . . . 11_564 ?
C25' O2 Li1 C21 -87.0(15) . . . 11_564 ?
C25 O2 Li1 C21 -52.0(12) . . . 11_564 ?
C28 O2 Li1 C21 102.6(12) . . . 11_564 ?
C28' O2 Li1 Nd1 -84(2) . . . . ?
C25' O2 Li1 Nd1 55(2) . . . . ?
C25 O2 Li1 Nd1 89.6(19) . . . . ?
C28 O2 Li1 Nd1 -115.8(17) . . . . ?
C1 O1 Li1 O2 -10.9(13) . . . . ?
Nd1 O1 Li1 O2 -152.4(9) . . . . ?
C1 O1 Li1 N1 147.1(5) . . . 11_564 ?
Nd1 O1 Li1 N1 5.6(5) . . . 11_564 ?
C1 O1 Li1 C16 178.6(5) . . . 11_564 ?
Nd1 O1 Li1 C16 37.1(6) . . . 11_564 ?
C1 O1 Li1 C21 -154.6(4) . . . 11_564 ?
Nd1 O1 Li1 C21 63.9(3) . . . 11_564 ?
C1 O1 Li1 Nd1 141.5(6) . . . . ?
O1 Nd1 Li1 O2 -48.3(16) 11_564 . . . ?
O1 Nd1 Li1 O2 100.4(17) . . . . ?
N2 Nd1 Li1 O2 168.1(14) . . . . ?
N1 Nd1 Li1 O2 27.4(16) . . . . ?
N1 Nd1 Li1 O2 -86.7(16) 11_564 . . . ?
Li1 Nd1 Li1 O2 -11.9(14) 11_564 . . . ?
Si1 Nd1 Li1 O2 -164.4(15) 11_564 . . . ?
O1 Nd1 Li1 O1 -148.7(3) 11_564 . . . ?
N2 Nd1 Li1 O1 67.7(5) . . . . ?
N1 Nd1 Li1 O1 -73.0(4) . . . . ?
N1 Nd1 Li1 O1 172.9(7) 11_564 . . . ?
Li1 Nd1 Li1 O1 -112.3(5) 11_564 . . . ?
Si1 Nd1 Li1 O1 95.2(4) 11_564 . . . ?
O1 Nd1 Li1 N1 38.4(4) 11_564 . . 11_564 ?
O1 Nd1 Li1 N1 -172.9(7) . . . 11_564 ?
N2 Nd1 Li1 N1 -105.2(3) . . . 11_564 ?
N1 Nd1 Li1 N1 114.2(4) . . . 11_564 ?
Li1 Nd1 Li1 N1 74.8(3) 11_564 . . 11_564 ?
Si1 Nd1 Li1 N1 -77.7(4) 11_564 . . 11_564 ?
O1 Nd1 Li1 C16 66.5(4) 11_564 . . 11_564 ?
O1 Nd1 Li1 C16 -144.8(6) . . . 11_564 ?
N2 Nd1 Li1 C16 -77.1(3) . . . 11_564 ?
N1 Nd1 Li1 C16 142.3(3) . . . 11_564 ?
N1 Nd1 Li1 C16 28.1(3) 11_564 . . 11_564 ?
Li1 Nd1 Li1 C16 102.9(3) 11_564 . . 11_564 ?
Si1 Nd1 Li1 C16 -49.6(3) 11_564 . . 11_564 ?
O1 Nd1 Li1 C21 98.3(3) 11_564 . . 11_564 ?
O1 Nd1 Li1 C21 -113.1(5) . . . 11_564 ?
N2 Nd1 Li1 C21 -45.4(3) . . . 11_564 ?
N1 Nd1 Li1 C21 174.0(3) . . . 11_564 ?
N1 Nd1 Li1 C21 59.8(3) 11_564 . . 11_564 ?
Li1 Nd1 Li1 C21 134.6(3) 11_564 . . 11_564 ?
Si1 Nd1 Li1 C21 -17.9(3) 11_564 . . 11_564 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.077



#==================================================END OF CIF
