# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_110412a_0m
_database_code_depnum_ccdc_archive 'CCDC 1056912'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C32 H48 N5 Si2 Yb'
_chemical_formula_weight         731.97

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'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   15.4846(8)
_cell_length_b                   15.5616(9)
_cell_length_c                   15.9167(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3640(10)
_cell_angle_gamma                90.00
_cell_volume                     3571.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1492
_exptl_absorpt_coefficient_mu    2.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_T_max  0.7027
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15241
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.59
_reflns_number_total             4127
_reflns_number_gt                3920
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0204P)²+2.7606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4127
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0424
_refine_ls_wR_factor_gt          0.0413
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.30110(13) 0.23241(13) 0.17024(13) 0.0443(4) Uani 1 1 d . . .
C2 C 0.20999(14) 0.22509(15) 0.16242(16) 0.0536(5) Uani 1 1 d . . .
H2 H 0.1654 0.1887 0.1238 0.064 Uiso 1 1 calc R . .
C3 C 0.19777(14) 0.28384(14) 0.22471(15) 0.0502(5) Uani 1 1 d . . .
C4 C 0.28503(13) 0.32405(13) 0.26757(15) 0.0449(4) Uani 1 1 d . . .
C5 C 0.29676(16) 0.38659(16) 0.33343(17) 0.0634(6) Uani 1 1 d . . .
H5 H 0.3540 0.4129 0.3617 0.076 Uiso 1 1 calc R . .
C6 C 0.22226(19) 0.40845(19) 0.3556(2) 0.0778(8) Uani 1 1 d . . .
H6 H 0.2293 0.4499 0.3997 0.093 Uiso 1 1 calc R . .
C7 C 0.13577(18) 0.3699(2) 0.3132(2) 0.0824(9) Uani 1 1 d . . .
H7 H 0.0862 0.3865 0.3294 0.099 Uiso 1 1 calc R . .
C8 C 0.12262(18) 0.30860(17) 0.2488(2) 0.0724(8) Uani 1 1 d . . .
H8 H 0.0647 0.2834 0.2211 0.087 Uiso 1 1 calc R . .
C9 C 0.34777(15) 0.18657(13) 0.12076(15) 0.0507(5) Uani 1 1 d . . .
H9 H 0.3159 0.1439 0.0806 0.061 Uiso 1 1 calc R . .
C10 C 0.47938(15) 0.15093(14) 0.07949(15) 0.0527(5) Uani 1 1 d . . .
C11 C 0.5270(2) 0.21426(19) 0.0379(2) 0.0741(7) Uani 1 1 d . . .
H11A H 0.5611 0.1833 0.0079 0.111 Uiso 1 1 calc R . .
H11B H 0.5689 0.2496 0.0845 0.111 Uiso 1 1 calc R . .
H11C H 0.4813 0.2498 -0.0049 0.111 Uiso 1 1 calc R . .
C12 C 0.5501(2) 0.09375(17) 0.14815(19) 0.0763(8) Uani 1 1 d . . .
H12A H 0.5186 0.0542 0.1735 0.114 Uiso 1 1 calc R . .
H12B H 0.5917 0.1287 0.1953 0.114 Uiso 1 1 calc R . .
H12C H 0.5846 0.0623 0.1190 0.114 Uiso 1 1 calc R . .
C13 C 0.4121(2) 0.09590(17) 0.00440(18) 0.0720(7) Uani 1 1 d . . .
H13A H 0.3875 0.0510 0.0305 0.108 Uiso 1 1 calc R . .
H13B H 0.4443 0.0709 -0.0310 0.108 Uiso 1 1 calc R . .
H13C H 0.3623 0.1312 -0.0335 0.108 Uiso 1 1 calc R . .
C14 C 0.68242(18) 0.54081(19) 0.3337(2) 0.0763(7) Uani 1 1 d . . .
H14A H 0.7153 0.4943 0.3191 0.114 Uiso 1 1 calc R . .
H14B H 0.7207 0.5663 0.3899 0.114 Uiso 1 1 calc R . .
H14C H 0.6672 0.5833 0.2868 0.114 Uiso 1 1 calc R . .
C15 C 0.6112(2) 0.42004(16) 0.43905(15) 0.0673(6) Uani 1 1 d . . .
H15A H 0.5576 0.3929 0.4439 0.101 Uiso 1 1 calc R . .
H15B H 0.6450 0.4494 0.4944 0.101 Uiso 1 1 calc R . .
H15C H 0.6503 0.3773 0.4276 0.101 Uiso 1 1 calc R . .
C16 C 0.5176(2) 0.58997(18) 0.3809(2) 0.0814(8) Uani 1 1 d . . .
H16A H 0.4986 0.6330 0.3345 0.122 Uiso 1 1 calc R . .
H16B H 0.5608 0.6145 0.4353 0.122 Uiso 1 1 calc R . .
H16C H 0.4643 0.5691 0.3918 0.122 Uiso 1 1 calc R . .
N1 N 0.34898(11) 0.29198(10) 0.23426(12) 0.0447(4) Uani 1 1 d . . .
N2 N 0.43243(12) 0.20281(10) 0.13031(12) 0.0452(4) Uani 1 1 d . . .
N5 N 0.5000 0.44774(13) 0.2500 0.0385(4) Uani 1 2 d S . .
Si1 Si 0.57395(4) 0.49918(3) 0.34395(4) 0.04327(12) Uani 1 1 d . . .
Yb1 Yb 0.5000 0.308597(6) 0.2500 0.03547(4) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(3) . ?
C1 N1 1.377(2) . ?
C1 C9 1.437(3) . ?
C2 C3 1.411(3) . ?
C2 H2 0.9300 . ?
C3 C8 1.406(3) . ?
C3 C4 1.418(3) . ?
C4 N1 1.376(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.366(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.360(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N2 1.288(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.504(3) . ?
C10 C12 1.521(3) . ?
C10 C11 1.520(4) . ?
C10 C13 1.530(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 Si1 1.862(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 Si1 1.872(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 Si1 1.865(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N1 Yb1 2.2740(16) . ?
N2 Yb1 2.4458(16) . ?
N5 Si1 1.7148(11) . ?
N5 Si1 1.7148(11) 2_655 ?
N5 Yb1 2.165(2) . ?
Yb1 N1 2.2740(16) 2_655 ?
Yb1 N2 2.4458(16) 2_655 ?
Yb1 C1 3.1072(18) 2_655 ?
Yb1 C9 3.140(2) 2_655 ?
Yb1 Si1 3.3310(5) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 112.38(18) . . ?
C2 C1 C9 127.84(19) . . ?
N1 C1 C9 119.78(17) . . ?
C1 C2 C3 106.17(18) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C8 C3 C2 134.9(2) . . ?
C8 C3 C4 119.1(2) . . ?
C2 C3 C4 106.00(18) . . ?
N1 C4 C5 128.94(19) . . ?
N1 C4 C3 110.36(18) . . ?
C5 C4 C3 120.70(19) . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 121.3(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 119.1(2) . . ?
C7 C8 H8 120.4 . . ?
C3 C8 H8 120.4 . . ?
N2 C9 C1 122.08(18) . . ?
N2 C9 H9 119.0 . . ?
C1 C9 H9 119.0 . . ?
N2 C10 C12 106.87(18) . . ?
N2 C10 C11 107.03(18) . . ?
C12 C10 C11 110.8(2) . . ?
N2 C10 C13 113.30(19) . . ?
C12 C10 C13 109.9(2) . . ?
C11 C10 C13 108.9(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 N1 C1 105.08(16) . . ?
C4 N1 Yb1 140.52(13) . . ?
C1 N1 Yb1 114.39(12) . . ?
C9 N2 C10 120.10(17) . . ?
C9 N2 Yb1 110.61(13) . . ?
C10 N2 Yb1 128.80(13) . . ?
Si1 N5 Si1 124.35(13) . 2_655 ?
Si1 N5 Yb1 117.82(6) . . ?
Si1 N5 Yb1 117.82(6) 2_655 . ?
N5 Si1 C14 115.03(9) . . ?
N5 Si1 C16 112.82(11) . . ?
C14 Si1 C16 107.74(15) . . ?
N5 Si1 C15 108.02(10) . . ?
C14 Si1 C15 106.10(13) . . ?
C16 Si1 C15 106.60(13) . . ?
N5 Yb1 N1 96.53(4) . . ?
N5 Yb1 N1 96.53(4) . 2_655 ?
N1 Yb1 N1 166.94(8) . 2_655 ?
N5 Yb1 N2 132.31(4) . . ?
N1 Yb1 N2 72.94(6) . . ?
N1 Yb1 N2 98.06(6) 2_655 . ?
N5 Yb1 N2 132.31(4) . 2_655 ?
N1 Yb1 N2 98.06(6) . 2_655 ?
N1 Yb1 N2 72.94(6) 2_655 2_655 ?
N2 Yb1 N2 95.39(8) . 2_655 ?
N5 Yb1 C1 112.43(4) . 2_655 ?
N1 Yb1 C1 145.90(6) . 2_655 ?
N1 Yb1 C1 23.81(6) 2_655 2_655 ?
N2 Yb1 C1 98.08(5) . 2_655 ?
N2 Yb1 C1 49.14(5) 2_655 2_655 ?
N5 Yb1 C9 127.21(4) . 2_655 ?
N1 Yb1 C9 119.99(6) . 2_655 ?
N1 Yb1 C9 50.41(6) 2_655 2_655 ?
N2 Yb1 C9 96.27(6) . 2_655 ?
N2 Yb1 C9 22.58(6) 2_655 2_655 ?
C1 Yb1 C9 26.60(6) 2_655 2_655 ?
N5 Yb1 Si1 27.082(9) . 2_655 ?
N1 Yb1 Si1 83.12(4) . 2_655 ?
N1 Yb1 Si1 108.80(4) 2_655 2_655 ?
N2 Yb1 Si1 105.67(4) . 2_655 ?
N2 Yb1 Si1 158.21(4) 2_655 2_655 ?
C1 Yb1 Si1 130.59(4) 2_655 2_655 ?
C9 Yb1 Si1 152.34(4) 2_655 2_655 ?

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
N1 C1 C2 C3 0.4(3) . . . . ?
C9 C1 C2 C3 -179.5(2) . . . . ?
C1 C2 C3 C8 178.7(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C8 C3 C4 N1 -179.3(2) . . . . ?
C2 C3 C4 N1 -0.3(3) . . . . ?
C8 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 C5 179.7(2) . . . . ?
N1 C4 C5 C6 179.8(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C3 0.0(5) . . . . ?
C2 C3 C8 C7 -179.3(3) . . . . ?
C4 C3 C8 C7 -0.6(4) . . . . ?
C2 C1 C9 N2 175.7(2) . . . . ?
N1 C1 C9 N2 -4.2(3) . . . . ?
C5 C4 N1 C1 -179.5(2) . . . . ?
C3 C4 N1 C1 0.5(2) . . . . ?
C5 C4 N1 Yb1 -1.1(4) . . . . ?
C3 C4 N1 Yb1 178.87(16) . . . . ?
C2 C1 N1 C4 -0.5(2) . . . . ?
C9 C1 N1 C4 179.38(19) . . . . ?
C2 C1 N1 Yb1 -179.42(15) . . . . ?
C9 C1 N1 Yb1 0.5(2) . . . . ?
C1 C9 N2 C10 177.81(19) . . . . ?
C1 C9 N2 Yb1 5.1(3) . . . . ?
C12 C10 N2 C9 -108.3(2) . . . . ?
C11 C10 N2 C9 132.9(2) . . . . ?
C13 C10 N2 C9 12.9(3) . . . . ?
C12 C10 N2 Yb1 62.9(2) . . . . ?
C11 C10 N2 Yb1 -55.8(2) . . . . ?
C13 C10 N2 Yb1 -175.83(16) . . . . ?
Si1 N5 Si1 C14 -79.18(12) 2_655 . . . ?
Yb1 N5 Si1 C14 100.82(12) . . . . ?
Si1 N5 Si1 C16 44.98(12) 2_655 . . . ?
Yb1 N5 Si1 C16 -135.02(12) . . . . ?
Si1 N5 Si1 C15 162.55(10) 2_655 . . . ?
Yb1 N5 Si1 C15 -17.45(10) . . . . ?
Si1 N5 Yb1 N1 119.25(5) . . . . ?
Si1 N5 Yb1 N1 -60.75(5) 2_655 . . . ?
Si1 N5 Yb1 N1 -60.75(5) . . . 2_655 ?
Si1 N5 Yb1 N1 119.25(5) 2_655 . . 2_655 ?
Si1 N5 Yb1 N2 -167.92(6) . . . . ?
Si1 N5 Yb1 N2 12.08(6) 2_655 . . . ?
Si1 N5 Yb1 N2 12.08(6) . . . 2_655 ?
Si1 N5 Yb1 N2 -167.92(6) 2_655 . . 2_655 ?
Si1 N5 Yb1 C1 -42.37(5) . . . 2_655 ?
Si1 N5 Yb1 C1 137.63(5) 2_655 . . 2_655 ?
Si1 N5 Yb1 C9 -16.69(6) . . . 2_655 ?
Si1 N5 Yb1 C9 163.31(6) 2_655 . . 2_655 ?
Si1 N5 Yb1 Si1 180.0 . . . 2_655 ?
C4 N1 Yb1 N5 -44.5(2) . . . . ?
C1 N1 Yb1 N5 133.78(13) . . . . ?
C4 N1 Yb1 N1 135.5(2) . . . 2_655 ?
C1 N1 Yb1 N1 -46.22(13) . . . 2_655 ?
C4 N1 Yb1 N2 -176.9(2) . . . . ?
C1 N1 Yb1 N2 1.44(13) . . . . ?
C4 N1 Yb1 N2 89.9(2) . . . 2_655 ?
C1 N1 Yb1 N2 -91.75(14) . . . 2_655 ?
C4 N1 Yb1 C1 104.2(2) . . . 2_655 ?
C1 N1 Yb1 C1 -77.5(2) . . . 2_655 ?
C4 N1 Yb1 C9 95.7(2) . . . 2_655 ?
C1 N1 Yb1 C9 -85.97(15) . . . 2_655 ?
C4 N1 Yb1 Si1 -68.1(2) . . . 2_655 ?
C1 N1 Yb1 Si1 110.20(14) . . . 2_655 ?
C9 N2 Yb1 N5 -86.61(15) . . . . ?
C10 N2 Yb1 N5 101.49(16) . . . . ?
C9 N2 Yb1 N1 -3.41(14) . . . . ?
C10 N2 Yb1 N1 -175.31(18) . . . . ?
C9 N2 Yb1 N1 166.88(14) . . . 2_655 ?
C10 N2 Yb1 N1 -5.02(18) . . . 2_655 ?
C9 N2 Yb1 N2 93.39(15) . . . 2_655 ?
C10 N2 Yb1 N2 -78.51(16) . . . 2_655 ?
C9 N2 Yb1 C1 142.82(14) . . . 2_655 ?
C10 N2 Yb1 C1 -29.07(17) . . . 2_655 ?
C9 N2 Yb1 C9 116.07(14) . . . 2_655 ?
C10 N2 Yb1 C9 -55.82(17) . . . 2_655 ?
C9 N2 Yb1 Si1 -80.93(14) . . . 2_655 ?
C10 N2 Yb1 Si1 107.17(16) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_110531c_0m
_database_code_depnum_ccdc_archive 'CCDC 1056913'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C35 H58 N3 O2 Si2 Y'
_chemical_formula_weight         697.93

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.6351(8)
_cell_length_b                   32.280(3)
_cell_length_c                   11.9849(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0440(10)
_cell_angle_gamma                90.00
_cell_volume                     3865.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_T_max  0.7296
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33292
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.61
_reflns_number_total             8879
_reflns_number_gt                5292
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0536P)²+1.1818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8879
_refine_ls_number_parameters     429
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3895(3) 0.08972(10) 0.6934(3) 0.0543(8) Uani 1 1 d . . .
C2 C 0.2635(3) 0.07838(12) 0.6288(3) 0.0674(10) Uani 1 1 d . . .
H2 H 0.2066 0.0626 0.6558 0.081 Uiso 1 1 calc R . .
C3 C 0.2330(3) 0.09443(12) 0.5141(3) 0.0632(9) Uani 1 1 d . . .
C4 C 0.1236(4) 0.09334(16) 0.4084(4) 0.0908(14) Uani 1 1 d . . .
H4 H 0.0470 0.0789 0.4057 0.109 Uiso 1 1 calc R . .
C5 C 0.1273(5) 0.11289(18) 0.3105(4) 0.1020(17) Uani 1 1 d . . .
H5 H 0.0529 0.1120 0.2412 0.122 Uiso 1 1 calc R . .
C6 C 0.2387(6) 0.13390(18) 0.3117(4) 0.1208(19) Uani 1 1 d . . .
H6 H 0.2394 0.1472 0.2430 0.145 Uiso 1 1 calc R . .
C7 C 0.3508(5) 0.13585(19) 0.4132(4) 0.123(2) Uani 1 1 d . . .
H7 H 0.4271 0.1499 0.4131 0.147 Uiso 1 1 calc R . .
C8 C 0.3472(4) 0.11641(12) 0.5153(3) 0.0701(10) Uani 1 1 d . . .
C9 C 0.4625(3) 0.08009(12) 0.8217(3) 0.0660(10) Uani 1 1 d . . .
H9A H 0.4206 0.0954 0.8692 0.079 Uiso 1 1 calc R . .
H9B H 0.4519 0.0508 0.8344 0.079 Uiso 1 1 calc R . .
C10 C 0.6704(3) 0.07089(9) 0.9780(3) 0.0458(7) Uani 1 1 d . . .
C11 C 0.7155(3) 0.02972(10) 0.9841(3) 0.0520(8) Uani 1 1 d . . .
C12 C 0.7801(4) 0.01214(11) 1.0944(3) 0.0675(10) Uani 1 1 d . . .
H12 H 0.8106 -0.0150 1.0987 0.081 Uiso 1 1 calc R . .
C13 C 0.7999(4) 0.03372(13) 1.1970(3) 0.0766(11) Uani 1 1 d . . .
H13 H 0.8439 0.0214 1.2702 0.092 Uiso 1 1 calc R . .
C14 C 0.7542(4) 0.07371(12) 1.1910(3) 0.0703(10) Uani 1 1 d . . .
H14 H 0.7679 0.0883 1.2612 0.084 Uiso 1 1 calc R . .
C15 C 0.6885(3) 0.09292(10) 1.0840(3) 0.0549(8) Uani 1 1 d . . .
C16 C 0.6363(4) 0.13669(11) 1.0830(3) 0.0709(10) Uani 1 1 d . . .
H16 H 0.6013 0.1461 1.0004 0.085 Uiso 1 1 calc R . .
C17 C 0.7451(5) 0.16678(14) 1.1525(5) 0.1207(18) Uani 1 1 d . . .
H17A H 0.7808 0.1582 1.2340 0.181 Uiso 1 1 calc R . .
H17B H 0.7078 0.1941 1.1482 0.181 Uiso 1 1 calc R . .
H17C H 0.8153 0.1671 1.1192 0.181 Uiso 1 1 calc R . .
C18 C 0.5227(5) 0.13859(14) 1.1334(5) 0.1182(19) Uani 1 1 d . . .
H18A H 0.4509 0.1209 1.0877 0.177 Uiso 1 1 calc R . .
H18B H 0.4908 0.1666 1.1296 0.177 Uiso 1 1 calc R . .
H18C H 0.5548 0.1295 1.2146 0.177 Uiso 1 1 calc R . .
C19 C 0.6966(4) 0.00415(10) 0.8739(3) 0.0627(9) Uani 1 1 d . . .
H19 H 0.6551 0.0219 0.8047 0.075 Uiso 1 1 calc R . .
C20 C 0.8285(4) -0.01153(14) 0.8671(4) 0.0977(14) Uani 1 1 d . . .
H20A H 0.8855 0.0116 0.8675 0.146 Uiso 1 1 calc R . .
H20B H 0.8119 -0.0271 0.7952 0.146 Uiso 1 1 calc R . .
H20C H 0.8714 -0.0290 0.9342 0.146 Uiso 1 1 calc R . .
C21 C 0.6024(5) -0.03240(15) 0.8662(5) 0.1219(19) Uani 1 1 d . . .
H21A H 0.6428 -0.0511 0.9310 0.183 Uiso 1 1 calc R . .
H21B H 0.5860 -0.0467 0.7923 0.183 Uiso 1 1 calc R . .
H21C H 0.5192 -0.0224 0.8706 0.183 Uiso 1 1 calc R . .
C22 C 1.0008(13) 0.1990(3) 0.9869(12) 0.094(3) Uani 0.603(16) 1 d PDU A 1
H22A H 1.0163 0.2248 0.9536 0.142 Uiso 0.603(16) 1 calc PR A 1
H22B H 1.0721 0.1941 1.0606 0.142 Uiso 0.603(16) 1 calc PR A 1
H22C H 0.9173 0.2004 1.0009 0.142 Uiso 0.603(16) 1 calc PR A 1
C23 C 1.1593(9) 0.1583(5) 0.8557(11) 0.116(3) Uani 0.603(16) 1 d PDU A 1
H23A H 1.1621 0.1384 0.7972 0.173 Uiso 0.603(16) 1 calc PR A 1
H23B H 1.2300 0.1527 0.9293 0.173 Uiso 0.603(16) 1 calc PR A 1
H23C H 1.1705 0.1856 0.8289 0.173 Uiso 0.603(16) 1 calc PR A 1
C24 C 0.9860(16) 0.1064(3) 0.9545(14) 0.086(3) Uani 0.603(16) 1 d PDU A 1
H24A H 0.8978 0.1031 0.9583 0.129 Uiso 0.603(16) 1 calc PR A 1
H24B H 1.0503 0.1070 1.0335 0.129 Uiso 0.603(16) 1 calc PR A 1
H24C H 1.0054 0.0836 0.9115 0.129 Uiso 0.603(16) 1 calc PR A 1
C22A C 1.053(2) 0.2002(5) 0.975(2) 0.105(3) Uani 0.397(16) 1 d PDU A 2
H22D H 1.1073 0.2173 0.9443 0.158 Uiso 0.397(16) 1 calc PR A 2
H22E H 1.1050 0.1912 1.0538 0.158 Uiso 0.397(16) 1 calc PR A 2
H22F H 0.9774 0.2159 0.9780 0.158 Uiso 0.397(16) 1 calc PR A 2
C23A C 1.1456(14) 0.1313(7) 0.8531(17) 0.114(3) Uani 0.397(16) 1 d PDU A 2
H23D H 1.1213 0.1051 0.8136 0.171 Uiso 0.397(16) 1 calc PR A 2
H23E H 1.2157 0.1272 0.9281 0.171 Uiso 0.397(16) 1 calc PR A 2
H23F H 1.1764 0.1496 0.8048 0.171 Uiso 0.397(16) 1 calc PR A 2
C24A C 0.946(2) 0.1135(5) 0.968(2) 0.079(3) Uani 0.397(16) 1 d PDU A 2
H24D H 0.8816 0.1246 1.0003 0.118 Uiso 0.397(16) 1 calc PR A 2
H24E H 1.0238 0.1046 1.0320 0.118 Uiso 0.397(16) 1 calc PR A 2
H24F H 0.9072 0.0904 0.9178 0.118 Uiso 0.397(16) 1 calc PR A 2
C25 C 0.9015(5) 0.24456(13) 0.6635(5) 0.1163(18) Uani 1 1 d . A .
H25A H 0.8423 0.2570 0.6991 0.174 Uiso 1 1 calc R . .
H25B H 0.8925 0.2586 0.5905 0.174 Uiso 1 1 calc R . .
H25C H 0.9921 0.2469 0.7168 0.174 Uiso 1 1 calc R . .
C26 C 0.9692(6) 0.16869(18) 0.5536(5) 0.137(2) Uani 1 1 d . A .
H26A H 1.0609 0.1736 0.6015 0.205 Uiso 1 1 calc R . .
H26B H 0.9493 0.1828 0.4790 0.205 Uiso 1 1 calc R . .
H26C H 0.9550 0.1395 0.5396 0.205 Uiso 1 1 calc R . .
C27 C 0.6836(5) 0.18586(15) 0.5220(4) 0.1054(16) Uani 1 1 d . A .
H27A H 0.6594 0.1574 0.5024 0.158 Uiso 1 1 calc R . .
H27B H 0.6799 0.2007 0.4515 0.158 Uiso 1 1 calc R . .
H27C H 0.6224 0.1981 0.5555 0.158 Uiso 1 1 calc R . .
C28 C 0.6437(6) 0.22810(16) 0.8191(6) 0.141(2) Uani 1 1 d . . .
H28A H 0.6807 0.2397 0.7624 0.169 Uiso 1 1 calc R . .
H28B H 0.7168 0.2228 0.8927 0.169 Uiso 1 1 calc R . .
C29 C 0.5518(9) 0.2564(2) 0.8396(9) 0.208(4) Uani 1 1 d . . .
H29A H 0.5816 0.2644 0.9226 0.250 Uiso 1 1 calc R . .
H29B H 0.5450 0.2812 0.7919 0.250 Uiso 1 1 calc R . .
C30 C 0.4259(8) 0.2363(2) 0.8076(9) 0.198(4) Uani 1 1 d . . .
H30A H 0.3996 0.2330 0.8770 0.238 Uiso 1 1 calc R . .
H30B H 0.3583 0.2527 0.7495 0.238 Uiso 1 1 calc R . .
C31 C 0.4360(5) 0.19709(19) 0.7594(7) 0.155(3) Uani 1 1 d . . .
H31A H 0.3816 0.1962 0.6759 0.186 Uiso 1 1 calc R . .
H31B H 0.4053 0.1756 0.8006 0.186 Uiso 1 1 calc R . .
C32 C 0.8474(5) 0.06355(16) 0.6242(5) 0.1077(16) Uani 1 1 d . . .
H32A H 0.9001 0.0542 0.7034 0.129 Uiso 1 1 calc R . .
H32B H 0.8930 0.0869 0.6040 0.129 Uiso 1 1 calc R . .
C33 C 0.8327(7) 0.03038(19) 0.5396(5) 0.134(2) Uani 1 1 d . . .
H33A H 0.8817 0.0060 0.5786 0.160 Uiso 1 1 calc R . .
H33B H 0.8663 0.0389 0.4773 0.160 Uiso 1 1 calc R . .
C34 C 0.6895(7) 0.0216(2) 0.4901(6) 0.169(3) Uani 1 1 d . . .
H34A H 0.6580 0.0254 0.4047 0.202 Uiso 1 1 calc R . .
H34B H 0.6731 -0.0070 0.5065 0.202 Uiso 1 1 calc R . .
C35 C 0.6209(5) 0.04806(18) 0.5405(5) 0.128(2) Uani 1 1 d . . .
H35A H 0.5747 0.0322 0.5834 0.154 Uiso 1 1 calc R . .
H35B H 0.5549 0.0638 0.4789 0.154 Uiso 1 1 calc R . .
N1 N 0.4456(3) 0.11348(10) 0.6269(3) 0.0734(9) Uani 1 1 d . A .
N2 N 0.6066(2) 0.08990(7) 0.8647(2) 0.0467(6) Uani 1 1 d . A .
N3 N 0.8582(2) 0.16031(8) 0.7528(2) 0.0508(6) Uani 1 1 d U A .
O1 O 0.5762(3) 0.19083(8) 0.7745(3) 0.0826(8) Uani 1 1 d . A .
O2 O 0.7163(3) 0.07584(8) 0.6209(2) 0.0775(7) Uani 1 1 d . A .
Si1 Si 0.99435(9) 0.15492(3) 0.87867(9) 0.0638(3) Uani 1 1 d DU . .
Si2 Si 0.85739(11) 0.18844(3) 0.63244(10) 0.0702(3) Uani 1 1 d . . .
Y1 Y 0.66442(3) 0.127160(9) 0.73817(3) 0.04734(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.349(4) . ?
C1 N1 1.380(4) . ?
C1 C9 1.498(4) . ?
C2 C3 1.400(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(5) . ?
C3 C8 1.403(5) . ?
C4 C5 1.345(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(6) . ?
C7 H7 0.9300 . ?
C8 N1 1.391(4) . ?
C9 N2 1.474(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.406(4) . ?
C10 C15 1.410(4) . ?
C10 N2 1.432(4) . ?
C11 C12 1.386(4) . ?
C11 C19 1.512(4) . ?
C12 C13 1.364(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.517(5) . ?
C16 C17 1.521(6) . ?
C16 C18 1.527(6) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.520(5) . ?
C19 C21 1.530(5) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si1 1.912(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si1 1.870(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 Si1 1.829(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22A Si1 1.837(11) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A Si1 1.898(10) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A Si1 1.894(11) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25 Si2 1.876(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si2 1.867(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 Si2 1.870(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O1 1.409(5) . ?
C28 C29 1.419(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.419(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.409(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O1 1.453(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O2 1.437(5) . ?
C32 C33 1.446(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.461(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.390(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O2 1.447(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
N1 Y1 2.294(3) . ?
N2 Y1 2.182(2) . ?
N3 Si2 1.702(3) . ?
N3 Si1 1.704(3) . ?
N3 Y1 2.275(2) . ?
O1 Y1 2.361(2) . ?
O2 Y1 2.357(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 111.1(3) . . ?
C2 C1 C9 126.6(3) . . ?
N1 C1 C9 122.2(3) . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
C4 C3 C2 136.3(4) . . ?
C4 C3 C8 118.1(4) . . ?
C2 C3 C8 105.6(3) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 118.6(5) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C8 N1 129.8(4) . . ?
C7 C8 C3 120.4(4) . . ?
N1 C8 C3 109.8(3) . . ?
N2 C9 C1 115.2(3) . . ?
N2 C9 H9A 108.5 . . ?
C1 C9 H9A 108.5 . . ?
N2 C9 H9B 108.5 . . ?
C1 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C15 119.4(3) . . ?
C11 C10 N2 119.8(3) . . ?
C15 C10 N2 120.8(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C19 119.0(3) . . ?
C10 C11 C19 122.0(3) . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C10 118.7(3) . . ?
C14 C15 C16 119.5(3) . . ?
C10 C15 C16 121.7(3) . . ?
C15 C16 C17 112.5(4) . . ?
C15 C16 C18 111.8(3) . . ?
C17 C16 C18 108.3(4) . . ?
C15 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C20 112.3(3) . . ?
C11 C19 C21 111.2(3) . . ?
C20 C19 C21 109.7(3) . . ?
C11 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
Si1 C22A H22D 109.5 . . ?
Si1 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
Si1 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
Si1 C23A H23D 109.5 . . ?
Si1 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
Si1 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
Si1 C24A H24D 109.5 . . ?
Si1 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
Si1 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 108.9(5) . . ?
O1 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
O1 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C28 107.5(6) . . ?
C30 C29 H29A 110.2 . . ?
C28 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C31 C30 C29 108.9(5) . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 O1 107.0(5) . . ?
C30 C31 H31A 110.3 . . ?
O1 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
O1 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
O2 C32 C33 108.3(4) . . ?
O2 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O2 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 C34 106.0(5) . . ?
C32 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 109.5(5) . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C34 C35 O2 108.5(5) . . ?
C34 C35 H35A 110.0 . . ?
O2 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
O2 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C1 N1 C8 105.2(3) . . ?
C1 N1 Y1 108.9(2) . . ?
C8 N1 Y1 145.6(3) . . ?
C10 N2 C9 109.7(2) . . ?
C10 N2 Y1 137.78(19) . . ?
C9 N2 Y1 112.47(18) . . ?
Si2 N3 Si1 124.10(15) . . ?
Si2 N3 Y1 116.38(13) . . ?
Si1 N3 Y1 119.51(13) . . ?
C28 O1 C31 107.3(4) . . ?
C28 O1 Y1 129.0(3) . . ?
C31 O1 Y1 123.6(3) . . ?
C32 O2 C35 107.4(3) . . ?
C32 O2 Y1 126.9(2) . . ?
C35 O2 Y1 125.4(3) . . ?
N3 Si1 C24 110.9(6) . . ?
N3 Si1 C22A 118.6(8) . . ?
C24 Si1 C22A 115.7(10) . . ?
N3 Si1 C23 114.8(4) . . ?
C24 Si1 C23 109.3(4) . . ?
C22A Si1 C23 85.0(6) . . ?
N3 Si1 C24A 105.0(8) . . ?
C24 Si1 C24A 17.1(7) . . ?
C22A Si1 C24A 107.8(8) . . ?
C23 Si1 C24A 125.2(7) . . ?
N3 Si1 C23A 114.1(6) . . ?
C24 Si1 C23A 85.7(6) . . ?
C22A Si1 C23A 107.3(6) . . ?
C23 Si1 C23A 27.1(5) . . ?
C24A Si1 C23A 102.7(6) . . ?
N3 Si1 C22 110.3(4) . . ?
C24 Si1 C22 107.3(5) . . ?
C22A Si1 C22 18.9(6) . . ?
C23 Si1 C22 103.8(4) . . ?
C24A Si1 C22 95.4(8) . . ?
C23A Si1 C22 125.0(6) . . ?
N3 Si2 C26 115.33(18) . . ?
N3 Si2 C27 107.03(17) . . ?
C26 Si2 C27 105.8(3) . . ?
N3 Si2 C25 114.75(19) . . ?
C26 Si2 C25 105.7(3) . . ?
C27 Si2 C25 107.6(2) . . ?
N2 Y1 N3 132.01(9) . . ?
N2 Y1 N1 80.00(10) . . ?
N3 Y1 N1 147.91(10) . . ?
N2 Y1 O2 101.89(9) . . ?
N3 Y1 O2 89.17(9) . . ?
N1 Y1 O2 85.20(11) . . ?
N2 Y1 O1 97.30(9) . . ?
N3 Y1 O1 89.04(9) . . ?
N1 Y1 O1 83.49(11) . . ?
O2 Y1 O1 155.64(10) . . ?

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
N1 C1 C2 C3 0.8(4) . . . . ?
C9 C1 C2 C3 178.7(3) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C1 C2 C3 C8 -0.9(4) . . . . ?
C2 C3 C4 C5 179.9(5) . . . . ?
C8 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 C7 -0.1(9) . . . . ?
C5 C6 C7 C8 -1.0(9) . . . . ?
C6 C7 C8 N1 179.3(5) . . . . ?
C6 C7 C8 C3 1.5(8) . . . . ?
C4 C3 C8 C7 -1.0(6) . . . . ?
C2 C3 C8 C7 179.0(4) . . . . ?
C4 C3 C8 N1 -179.1(3) . . . . ?
C2 C3 C8 N1 0.8(4) . . . . ?
C2 C1 C9 N2 169.8(3) . . . . ?
N1 C1 C9 N2 -12.5(5) . . . . ?
C15 C10 C11 C12 -1.7(5) . . . . ?
N2 C10 C11 C12 178.4(3) . . . . ?
C15 C10 C11 C19 178.7(3) . . . . ?
N2 C10 C11 C19 -1.2(4) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C19 C11 C12 C13 -179.9(3) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C10 -1.2(6) . . . . ?
C13 C14 C15 C16 178.0(4) . . . . ?
C11 C10 C15 C14 2.0(5) . . . . ?
N2 C10 C15 C14 -178.0(3) . . . . ?
C11 C10 C15 C16 -177.2(3) . . . . ?
N2 C10 C15 C16 2.8(5) . . . . ?
C14 C15 C16 C17 55.2(5) . . . . ?
C10 C15 C16 C17 -125.6(4) . . . . ?
C14 C15 C16 C18 -66.9(5) . . . . ?
C10 C15 C16 C18 112.2(4) . . . . ?
C12 C11 C19 C20 -57.6(4) . . . . ?
C10 C11 C19 C20 122.0(4) . . . . ?
C12 C11 C19 C21 65.8(4) . . . . ?
C10 C11 C19 C21 -114.6(4) . . . . ?
O1 C28 C29 C30 0.3(10) . . . . ?
C28 C29 C30 C31 -4.3(12) . . . . ?
C29 C30 C31 O1 6.6(10) . . . . ?
O2 C32 C33 C34 -3.1(7) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C33 C34 C35 O2 2.0(8) . . . . ?
C2 C1 N1 C8 -0.3(4) . . . . ?
C9 C1 N1 C8 -178.3(3) . . . . ?
C2 C1 N1 Y1 -175.6(2) . . . . ?
C9 C1 N1 Y1 6.4(4) . . . . ?
C7 C8 N1 C1 -178.3(5) . . . . ?
C3 C8 N1 C1 -0.4(4) . . . . ?
C7 C8 N1 Y1 -6.1(8) . . . . ?
C3 C8 N1 Y1 171.9(3) . . . . ?
C11 C10 N2 C9 86.0(3) . . . . ?
C15 C10 N2 C9 -93.9(3) . . . . ?
C11 C10 N2 Y1 -91.7(3) . . . . ?
C15 C10 N2 Y1 88.4(4) . . . . ?
C1 C9 N2 C10 -166.8(3) . . . . ?
C1 C9 N2 Y1 11.6(4) . . . . ?
C29 C28 O1 C31 3.8(8) . . . . ?
C29 C28 O1 Y1 -172.9(5) . . . . ?
C30 C31 O1 C28 -6.3(8) . . . . ?
C30 C31 O1 Y1 170.6(5) . . . . ?
C33 C32 O2 C35 4.3(6) . . . . ?
C33 C32 O2 Y1 178.6(3) . . . . ?
C34 C35 O2 C32 -3.9(7) . . . . ?
C34 C35 O2 Y1 -178.3(4) . . . . ?
Si2 N3 Si1 C24 -153.4(5) . . . . ?
Y1 N3 Si1 C24 25.0(5) . . . . ?
Si2 N3 Si1 C22A 69.3(8) . . . . ?
Y1 N3 Si1 C22A -112.4(8) . . . . ?
Si2 N3 Si1 C23 -28.9(6) . . . . ?
Y1 N3 Si1 C23 149.5(6) . . . . ?
Si2 N3 Si1 C24A -170.3(7) . . . . ?
Y1 N3 Si1 C24A 8.0(7) . . . . ?
Si2 N3 Si1 C23A -58.7(8) . . . . ?
Y1 N3 Si1 C23A 119.7(8) . . . . ?
Si2 N3 Si1 C22 87.9(5) . . . . ?
Y1 N3 Si1 C22 -93.7(4) . . . . ?
Si1 N3 Si2 C26 64.5(3) . . . . ?
Y1 N3 Si2 C26 -113.9(3) . . . . ?
Si1 N3 Si2 C27 -178.0(2) . . . . ?
Y1 N3 Si2 C27 3.6(2) . . . . ?
Si1 N3 Si2 C25 -58.7(3) . . . . ?
Y1 N3 Si2 C25 122.9(2) . . . . ?
C10 N2 Y1 N3 -11.5(3) . . . . ?
C9 N2 Y1 N3 170.9(2) . . . . ?
C10 N2 Y1 N1 171.2(3) . . . . ?
C9 N2 Y1 N1 -6.5(2) . . . . ?
C10 N2 Y1 O2 88.3(3) . . . . ?
C9 N2 Y1 O2 -89.3(2) . . . . ?
C10 N2 Y1 O1 -106.8(3) . . . . ?
C9 N2 Y1 O1 75.6(2) . . . . ?
Si2 N3 Y1 N2 -176.90(12) . . . . ?
Si1 N3 Y1 N2 4.6(2) . . . . ?
Si2 N3 Y1 N1 -1.8(3) . . . . ?
Si1 N3 Y1 N1 179.70(17) . . . . ?
Si2 N3 Y1 O2 77.78(15) . . . . ?
Si1 N3 Y1 O2 -100.70(16) . . . . ?
Si2 N3 Y1 O1 -77.93(15) . . . . ?
Si1 N3 Y1 O1 103.60(16) . . . . ?
C1 N1 Y1 N2 0.3(2) . . . . ?
C8 N1 Y1 N2 -171.8(5) . . . . ?
C1 N1 Y1 N3 -175.98(19) . . . . ?
C8 N1 Y1 N3 12.0(6) . . . . ?
C1 N1 Y1 O2 103.3(2) . . . . ?
C8 N1 Y1 O2 -68.8(5) . . . . ?
C1 N1 Y1 O1 -98.3(2) . . . . ?
C8 N1 Y1 O1 89.6(5) . . . . ?
C32 O2 Y1 N2 -105.3(4) . . . . ?
C35 O2 Y1 N2 68.0(4) . . . . ?
C32 O2 Y1 N3 27.6(4) . . . . ?
C35 O2 Y1 N3 -159.1(4) . . . . ?
C32 O2 Y1 N1 176.0(4) . . . . ?
C35 O2 Y1 N1 -10.7(4) . . . . ?
C32 O2 Y1 O1 113.4(4) . . . . ?
C35 O2 Y1 O1 -73.2(4) . . . . ?
C28 O1 Y1 N2 117.5(4) . . . . ?
C31 O1 Y1 N2 -58.7(4) . . . . ?
C28 O1 Y1 N3 -14.8(4) . . . . ?
C31 O1 Y1 N3 169.0(4) . . . . ?
C28 O1 Y1 N1 -163.5(5) . . . . ?
C31 O1 Y1 N1 20.3(4) . . . . ?
C28 O1 Y1 O2 -100.7(5) . . . . ?
C31 O1 Y1 O2 83.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_130105b_0m
_database_code_depnum_ccdc_archive 'CCDC 1056930'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C54 H84 N6 Si4 Sm2'
_chemical_formula_weight         1230.33

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.814(3)
_cell_length_b                   15.222(4)
_cell_length_c                   21.286(6)
_cell_angle_alpha                73.257(3)
_cell_angle_beta                 86.632(3)
_cell_angle_gamma                77.623(3)
_cell_volume                     2974.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9281
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20155
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10296
_reflns_number_gt                7143
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0583P)²+26.6543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10296
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
C1 C 0.0705(11) 0.5319(7) 0.2701(5) 0.046(3) Uani 1 1 d . . .
N1 N 0.1322(9) 0.5448(6) 0.2100(4) 0.048(2) Uani 1 1 d . . .
Si1 Si 0.1714(4) 0.7669(3) 0.03721(16) 0.0600(9) Uani 1 1 d . . .
Sm1 Sm 0.30378(5) 0.64327(4) 0.19906(3) 0.04060(17) Uani 1 1 d . . .
C2 C -0.0171(10) 0.4686(7) 0.2815(6) 0.053(3) Uani 1 1 d . . .
H2 H -0.0662 0.4476 0.3196 0.063 Uiso 1 1 calc R . .
N2 N 0.1670(10) 0.6648(6) 0.2835(4) 0.048(2) Uani 1 1 d . . .
Si2 Si 0.3425(3) 0.8496(2) 0.11044(16) 0.0538(8) Uani 1 1 d . . .
Sm2 Sm 0.26729(5) 0.35853(4) 0.26704(3) 0.04026(17) Uani 1 1 d . . .
C3 C -0.0158(11) 0.4421(8) 0.2222(6) 0.053(3) Uani 1 1 d . . .
N3 N 0.4444(9) 0.4544(6) 0.2351(4) 0.047(2) Uani 1 1 d . . .
Si3 Si 0.2366(3) 0.1449(2) 0.28442(17) 0.0548(8) Uani 1 1 d . . .
C4 C -0.0840(14) 0.3830(9) 0.2015(8) 0.071(4) Uani 1 1 d . . .
H4 H -0.1448 0.3506 0.2292 0.086 Uiso 1 1 calc R . .
N4 N 0.3704(8) 0.3568(6) 0.3574(4) 0.043(2) Uani 1 1 d . . .
Si4 Si 0.4516(4) 0.1978(2) 0.18071(18) 0.0586(8) Uani 1 1 d . . .
C5 C -0.0587(16) 0.3745(10) 0.1403(9) 0.082(5) Uani 1 1 d . . .
H5 H -0.1044 0.3364 0.1258 0.099 Uiso 1 1 calc R . .
N5 N 0.2599(9) 0.7640(6) 0.1055(4) 0.049(2) Uani 1 1 d . . .
C6 C 0.0336(17) 0.4212(10) 0.0982(8) 0.085(5) Uani 1 1 d . . .
H6 H 0.0472 0.4136 0.0563 0.102 Uiso 1 1 calc R . .
N6 N 0.3352(8) 0.2219(5) 0.2404(4) 0.045(2) Uani 1 1 d . . .
C7 C 0.1055(14) 0.4785(8) 0.1170(6) 0.062(3) Uani 1 1 d . . .
H7 H 0.1698 0.5076 0.0895 0.075 Uiso 1 1 calc R . .
C8 C 0.0770(11) 0.4900(7) 0.1785(5) 0.048(3) Uani 1 1 d . . .
C9 C 0.0934(12) 0.5875(8) 0.3151(6) 0.055(3) Uani 1 1 d . . .
H9A H 0.0037 0.6138 0.3309 0.066 Uiso 1 1 calc R . .
H9B H 0.1474 0.5455 0.3527 0.066 Uiso 1 1 calc R . .
C10 C 0.1307(11) 0.7389(7) 0.3119(5) 0.046(3) Uani 1 1 d . . .
C11 C 0.0028(11) 0.8033(8) 0.2927(6) 0.056(3) Uani 1 1 d . . .
C12 C -0.0357(13) 0.8766(9) 0.3232(7) 0.068(4) Uani 1 1 d . . .
H12 H -0.1191 0.9198 0.3111 0.082 Uiso 1 1 calc R . .
C13 C 0.0451(17) 0.8854(9) 0.3691(8) 0.080(4) Uani 1 1 d . . .
H13 H 0.0169 0.9340 0.3884 0.096 Uiso 1 1 calc R . .
C14 C 0.1668(15) 0.8241(8) 0.3873(6) 0.064(3) Uani 1 1 d . . .
H14 H 0.2214 0.8313 0.4190 0.077 Uiso 1 1 calc R . .
C15 C 0.2133(11) 0.7495(8) 0.3598(5) 0.050(3) Uani 1 1 d . . .
C16 C -0.0913(13) 0.7992(11) 0.2404(7) 0.076(4) Uani 1 1 d . . .
H16 H -0.0450 0.7482 0.2222 0.091 Uiso 1 1 calc R . .
C17 C -0.2304(17) 0.7771(16) 0.2698(10) 0.134(8) Uani 1 1 d . . .
H17A H -0.2131 0.7239 0.3079 0.201 Uiso 1 1 calc R . .
H17B H -0.2812 0.7631 0.2379 0.201 Uiso 1 1 calc R . .
H17C H -0.2842 0.8302 0.2819 0.201 Uiso 1 1 calc R . .
C18 C -0.1196(19) 0.8897(13) 0.1838(8) 0.115(6) Uani 1 1 d . . .
H18A H -0.1367 0.9428 0.2010 0.173 Uiso 1 1 calc R . .
H18B H -0.1998 0.8911 0.1594 0.173 Uiso 1 1 calc R . .
H18C H -0.0400 0.8919 0.1553 0.173 Uiso 1 1 calc R . .
C19 C 0.3505(12) 0.6826(9) 0.3815(6) 0.060(3) Uani 1 1 d . . .
H19 H 0.3708 0.6419 0.3525 0.072 Uiso 1 1 calc R . .
C20 C 0.3382(16) 0.6197(11) 0.4519(7) 0.093(5) Uani 1 1 d . . .
H20A H 0.3179 0.6579 0.4815 0.140 Uiso 1 1 calc R . .
H20B H 0.4246 0.5755 0.4644 0.140 Uiso 1 1 calc R . .
H20C H 0.2644 0.5867 0.4536 0.140 Uiso 1 1 calc R . .
C21 C 0.4702(14) 0.7308(12) 0.3770(8) 0.089(5) Uani 1 1 d . . .
H21A H 0.4717 0.7739 0.3341 0.134 Uiso 1 1 calc R . .
H21B H 0.5561 0.6850 0.3845 0.134 Uiso 1 1 calc R . .
H21C H 0.4596 0.7645 0.4094 0.134 Uiso 1 1 calc R . .
C22 C 0.4844(11) 0.4796(7) 0.2876(5) 0.044(2) Uani 1 1 d . . .
C23 C 0.5700(10) 0.5442(7) 0.2680(6) 0.047(3) Uani 1 1 d . . .
H23 H 0.6049 0.5737 0.2942 0.056 Uiso 1 1 calc R . .
C24 C 0.5941(10) 0.5563(7) 0.1993(5) 0.047(3) Uani 1 1 d . . .
C25 C 0.6780(11) 0.6068(8) 0.1526(6) 0.054(3) Uani 1 1 d . . .
H25 H 0.7306 0.6437 0.1643 0.065 Uiso 1 1 calc R . .
C26 C 0.6805(13) 0.6002(9) 0.0900(7) 0.070(4) Uani 1 1 d . . .
H26 H 0.7352 0.6333 0.0588 0.084 Uiso 1 1 calc R . .
C27 C 0.6018(14) 0.5445(9) 0.0720(7) 0.070(4) Uani 1 1 d . . .
H27 H 0.6073 0.5407 0.0290 0.084 Uiso 1 1 calc R . .
C28 C 0.5161(12) 0.4948(8) 0.1159(6) 0.056(3) Uani 1 1 d . . .
H28 H 0.4613 0.4601 0.1031 0.067 Uiso 1 1 calc R . .
C29 C 0.5166(10) 0.4997(7) 0.1807(5) 0.042(2) Uani 1 1 d . . .
C30 C 0.4411(13) 0.4329(8) 0.3558(5) 0.055(3) Uani 1 1 d . . .
H30A H 0.5230 0.4080 0.3838 0.066 Uiso 1 1 calc R . .
H30B H 0.3791 0.4792 0.3730 0.066 Uiso 1 1 calc R . .
C31 C 0.3908(10) 0.2816(7) 0.4168(5) 0.042(2) Uani 1 1 d . . .
C32 C 0.5088(11) 0.2093(8) 0.4246(5) 0.049(3) Uani 1 1 d . . .
C33 C 0.5207(13) 0.1315(8) 0.4801(6) 0.064(3) Uani 1 1 d . . .
H33 H 0.5998 0.0838 0.4854 0.077 Uiso 1 1 calc R . .
C34 C 0.4182(15) 0.1245(8) 0.5266(6) 0.066(3) Uani 1 1 d . . .
H34 H 0.4263 0.0715 0.5625 0.079 Uiso 1 1 calc R . .
C35 C 0.3058(12) 0.1947(8) 0.5199(5) 0.054(3) Uani 1 1 d . . .
H35 H 0.2369 0.1896 0.5519 0.065 Uiso 1 1 calc R . .
C36 C 0.2888(12) 0.2761(8) 0.4657(5) 0.053(3) Uani 1 1 d . . .
C37 C 0.6309(12) 0.2131(9) 0.3760(6) 0.060(3) Uani 1 1 d . . .
H37 H 0.5959 0.2604 0.3351 0.072 Uiso 1 1 calc R . .
C38 C 0.7496(15) 0.2462(14) 0.4010(9) 0.112(6) Uani 1 1 d . . .
H38A H 0.7123 0.3030 0.4127 0.167 Uiso 1 1 calc R . .
H38B H 0.8180 0.2576 0.3671 0.167 Uiso 1 1 calc R . .
H38C H 0.7925 0.1987 0.4388 0.167 Uiso 1 1 calc R . .
C39 C 0.6879(16) 0.1216(10) 0.3589(8) 0.087(5) Uani 1 1 d . . .
H39A H 0.7312 0.0750 0.3970 0.131 Uiso 1 1 calc R . .
H39B H 0.7556 0.1315 0.3245 0.131 Uiso 1 1 calc R . .
H39C H 0.6129 0.1007 0.3445 0.131 Uiso 1 1 calc R . .
C40 C 0.1668(12) 0.3546(8) 0.4644(6) 0.056(3) Uani 1 1 d . . .
H40 H 0.1676 0.4011 0.4217 0.067 Uiso 1 1 calc R . .
C41 C 0.1847(15) 0.4022(11) 0.5163(9) 0.095(5) Uani 1 1 d . . .
H41A H 0.1913 0.3574 0.5589 0.143 Uiso 1 1 calc R . .
H41B H 0.1058 0.4524 0.5151 0.143 Uiso 1 1 calc R . .
H41C H 0.2682 0.4269 0.5077 0.143 Uiso 1 1 calc R . .
C42 C 0.0254(13) 0.3283(11) 0.4715(8) 0.085(5) Uani 1 1 d . . .
H42A H 0.0189 0.2921 0.4420 0.128 Uiso 1 1 calc R . .
H42B H -0.0462 0.3843 0.4611 0.128 Uiso 1 1 calc R . .
H42C H 0.0139 0.2920 0.5158 0.128 Uiso 1 1 calc R . .
C43 C 0.2682(16) 0.6744(11) 0.0002(7) 0.084(4) Uani 1 1 d . . .
H43A H 0.3588 0.6867 -0.0135 0.127 Uiso 1 1 calc R . .
H43B H 0.2174 0.6746 -0.0371 0.127 Uiso 1 1 calc R . .
H43C H 0.2781 0.6142 0.0321 0.127 Uiso 1 1 calc R . .
C44 C -0.0081(15) 0.7450(13) 0.0596(8) 0.097(5) Uani 1 1 d . . .
H44A H -0.0018 0.6862 0.0928 0.146 Uiso 1 1 calc R . .
H44B H -0.0537 0.7432 0.0215 0.146 Uiso 1 1 calc R . .
H44C H -0.0607 0.7945 0.0761 0.146 Uiso 1 1 calc R . .
C45 C 0.153(2) 0.8801(11) -0.0304(7) 0.111(6) Uani 1 1 d . . .
H45A H 0.0928 0.9294 -0.0160 0.166 Uiso 1 1 calc R . .
H45B H 0.1128 0.8734 -0.0684 0.166 Uiso 1 1 calc R . .
H45C H 0.2427 0.8954 -0.0411 0.166 Uiso 1 1 calc R . .
C46 C 0.4981(14) 0.8610(10) 0.0559(8) 0.082(4) Uani 1 1 d . . .
H46A H 0.5631 0.8019 0.0653 0.123 Uiso 1 1 calc R . .
H46B H 0.5421 0.9077 0.0635 0.123 Uiso 1 1 calc R . .
H46C H 0.4690 0.8794 0.0109 0.123 Uiso 1 1 calc R . .
C47 C 0.2316(17) 0.9678(9) 0.0974(8) 0.092(5) Uani 1 1 d . . .
H47A H 0.1864 0.9869 0.0554 0.138 Uiso 1 1 calc R . .
H47B H 0.2884 1.0114 0.0987 0.138 Uiso 1 1 calc R . .
H47C H 0.1625 0.9668 0.1313 0.138 Uiso 1 1 calc R . .
C48 C 0.4102(13) 0.8123(8) 0.1974(6) 0.061(3) Uani 1 1 d . . .
H48A H 0.3346 0.8018 0.2275 0.091 Uiso 1 1 calc R . .
H48B H 0.4506 0.8607 0.2047 0.091 Uiso 1 1 calc R . .
H48C H 0.4798 0.7555 0.2043 0.091 Uiso 1 1 calc R . .
C49 C 0.3352(15) 0.0363(9) 0.3420(8) 0.093(5) Uani 1 1 d . . .
H49A H 0.3922 -0.0018 0.3175 0.140 Uiso 1 1 calc R . .
H49B H 0.2709 0.0019 0.3686 0.140 Uiso 1 1 calc R . .
H49C H 0.3935 0.0526 0.3697 0.140 Uiso 1 1 calc R . .
C50 C 0.1242(13) 0.2040(9) 0.3409(6) 0.067(3) Uani 1 1 d . . .
H50A H 0.1816 0.2255 0.3659 0.100 Uiso 1 1 calc R . .
H50B H 0.0755 0.1603 0.3702 0.100 Uiso 1 1 calc R . .
H50C H 0.0580 0.2564 0.3156 0.100 Uiso 1 1 calc R . .
C51 C 0.1168(17) 0.1146(11) 0.2326(7) 0.088(5) Uani 1 1 d . . .
H51A H 0.0551 0.1707 0.2086 0.132 Uiso 1 1 calc R . .
H51B H 0.0632 0.0726 0.2602 0.132 Uiso 1 1 calc R . .
H51C H 0.1707 0.0847 0.2025 0.132 Uiso 1 1 calc R . .
C52 C 0.6118(14) 0.2432(10) 0.1829(7) 0.075(4) Uani 1 1 d . . .
H52A H 0.5866 0.3046 0.1892 0.112 Uiso 1 1 calc R . .
H52B H 0.6611 0.2465 0.1423 0.112 Uiso 1 1 calc R . .
H52C H 0.6705 0.2019 0.2185 0.112 Uiso 1 1 calc R . .
C53 C 0.3694(18) 0.2523(13) 0.0978(7) 0.104(6) Uani 1 1 d . . .
H53A H 0.2891 0.2267 0.0954 0.157 Uiso 1 1 calc R . .
H53B H 0.4354 0.2393 0.0649 0.157 Uiso 1 1 calc R . .
H53C H 0.3413 0.3189 0.0904 0.157 Uiso 1 1 calc R . .
C54 C 0.5132(17) 0.0701(10) 0.1890(9) 0.101(6) Uani 1 1 d . . .
H54A H 0.5702 0.0413 0.2276 0.151 Uiso 1 1 calc R . .
H54B H 0.5669 0.0622 0.1511 0.151 Uiso 1 1 calc R . .
H54C H 0.4343 0.0411 0.1926 0.151 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.362(13) . ?
C1 C2 1.387(15) . ?
C1 C9 1.501(15) . ?
C1 Sm2 2.933(11) . ?
N1 C8 1.413(13) . ?
N1 Sm1 2.444(8) . ?
N1 Sm2 2.804(9) . ?
Si1 N5 1.722(9) . ?
Si1 C43 1.867(14) . ?
Si1 C44 1.871(15) . ?
Si1 C45 1.882(14) . ?
Sm1 N2 2.238(9) . ?
Sm1 N5 2.276(8) . ?
Sm1 C29 2.780(10) . ?
Sm1 N3 2.813(9) . ?
Sm1 C24 2.873(10) . ?
Sm1 C22 2.949(10) . ?
Sm1 C23 2.957(10) . ?
C2 C3 1.430(16) . ?
C2 Sm2 2.980(10) . ?
C2 H2 0.9300 . ?
N2 C10 1.399(13) . ?
N2 C9 1.487(14) . ?
Si2 N5 1.705(9) . ?
Si2 C47 1.847(14) . ?
Si2 C46 1.871(13) . ?
Si2 C48 1.890(12) . ?
Sm2 N4 2.216(8) . ?
Sm2 N6 2.266(8) . ?
Sm2 N3 2.447(8) . ?
Sm2 C8 2.772(10) . ?
Sm2 C3 2.889(10) . ?
C3 C4 1.404(16) . ?
C3 C8 1.422(15) . ?
N3 C22 1.383(13) . ?
N3 C29 1.404(12) . ?
Si3 N6 1.713(9) . ?
Si3 C49 1.860(13) . ?
Si3 C51 1.867(13) . ?
Si3 C50 1.874(13) . ?
C4 C5 1.35(2) . ?
C4 H4 0.9300 . ?
N4 C31 1.432(12) . ?
N4 C30 1.464(13) . ?
Si4 N6 1.725(9) . ?
Si4 C52 1.856(13) . ?
Si4 C54 1.867(14) . ?
Si4 C53 1.869(16) . ?
C5 C6 1.39(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(16) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.403(15) . ?
C10 C11 1.416(14) . ?
C11 C12 1.421(17) . ?
C11 C16 1.510(18) . ?
C12 C13 1.347(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.347(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.404(15) . ?
C14 H14 0.9300 . ?
C15 C19 1.509(16) . ?
C16 C17 1.53(2) . ?
C16 C18 1.53(2) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21 1.498(17) . ?
C19 C20 1.542(18) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.387(14) . ?
C22 C30 1.501(14) . ?
C23 C24 1.431(15) . ?
C23 H23 0.9300 . ?
C24 C29 1.411(14) . ?
C24 C25 1.411(14) . ?
C25 C26 1.362(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.403(15) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.396(14) . ?
C31 C36 1.399(15) . ?
C32 C33 1.401(15) . ?
C32 C37 1.535(16) . ?
C33 C34 1.368(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.343(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.417(14) . ?
C35 H35 0.9300 . ?
C36 C40 1.494(16) . ?
C37 C39 1.523(17) . ?
C37 C38 1.542(18) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C42 1.512(16) . ?
C40 C41 1.522(18) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.9(10) . . ?
N1 C1 C9 120.7(9) . . ?
C2 C1 C9 126.3(10) . . ?
N1 C1 Sm2 71.1(6) . . ?
C2 C1 Sm2 78.3(6) . . ?
C9 C1 Sm2 121.1(7) . . ?
C1 N1 C8 105.8(9) . . ?
C1 N1 Sm1 110.7(7) . . ?
C8 N1 Sm1 143.3(7) . . ?
C1 N1 Sm2 81.6(6) . . ?
C8 N1 Sm2 74.1(5) . . ?
Sm1 N1 Sm2 107.7(3) . . ?
N5 Si1 C43 109.4(6) . . ?
N5 Si1 C44 110.7(6) . . ?
C43 Si1 C44 108.8(7) . . ?
N5 Si1 C45 114.7(6) . . ?
C43 Si1 C45 105.6(8) . . ?
C44 Si1 C45 107.4(8) . . ?
N2 Sm1 N5 114.1(3) . . ?
N2 Sm1 N1 73.5(3) . . ?
N5 Sm1 N1 109.4(3) . . ?
N2 Sm1 C29 134.5(3) . . ?
N5 Sm1 C29 111.3(3) . . ?
N1 Sm1 C29 91.1(3) . . ?
N2 Sm1 N3 106.8(3) . . ?
N5 Sm1 N3 137.5(3) . . ?
N1 Sm1 N3 71.5(3) . . ?
C29 Sm1 N3 29.1(3) . . ?
N2 Sm1 C24 129.1(3) . . ?
N5 Sm1 C24 107.8(3) . . ?
N1 Sm1 C24 118.1(3) . . ?
C29 Sm1 C24 28.8(3) . . ?
N3 Sm1 C24 47.8(3) . . ?
N2 Sm1 C22 90.4(3) . . ?
N5 Sm1 C22 153.3(3) . . ?
N1 Sm1 C22 87.0(3) . . ?
C29 Sm1 C22 45.5(3) . . ?
N3 Sm1 C22 27.6(3) . . ?
C24 Sm1 C22 45.6(3) . . ?
N2 Sm1 C23 100.7(3) . . ?
N5 Sm1 C23 130.3(3) . . ?
N1 Sm1 C23 114.0(3) . . ?
C29 Sm1 C23 46.6(3) . . ?
N3 Sm1 C23 46.7(3) . . ?
C24 Sm1 C23 28.4(3) . . ?
C22 Sm1 C23 27.2(3) . . ?
C1 C2 C3 105.6(10) . . ?
C1 C2 Sm2 74.6(6) . . ?
C3 C2 Sm2 72.4(6) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
Sm2 C2 H2 118.0 . . ?
C10 N2 C9 111.9(9) . . ?
C10 N2 Sm1 133.1(7) . . ?
C9 N2 Sm1 114.9(6) . . ?
N5 Si2 C47 115.9(6) . . ?
N5 Si2 C46 114.5(6) . . ?
C47 Si2 C46 107.6(7) . . ?
N5 Si2 C48 105.3(5) . . ?
C47 Si2 C48 106.5(7) . . ?
C46 Si2 C48 106.3(6) . . ?
N4 Sm2 N6 112.5(3) . . ?
N4 Sm2 N3 71.8(3) . . ?
N6 Sm2 N3 110.9(3) . . ?
N4 Sm2 C8 134.7(3) . . ?
N6 Sm2 C8 112.8(3) . . ?
N3 Sm2 C8 91.5(3) . . ?
N4 Sm2 N1 106.5(3) . . ?
N6 Sm2 N1 139.6(3) . . ?
N3 Sm2 N1 71.6(3) . . ?
C8 Sm2 N1 29.4(3) . . ?
N4 Sm2 C3 129.2(3) . . ?
N6 Sm2 C3 108.9(3) . . ?
N3 Sm2 C3 118.3(3) . . ?
C8 Sm2 C3 29.0(3) . . ?
N1 Sm2 C3 47.7(3) . . ?
N4 Sm2 C1 90.6(3) . . ?
N6 Sm2 C1 154.2(3) . . ?
N3 Sm2 C1 86.6(3) . . ?
C8 Sm2 C1 45.6(3) . . ?
N1 Sm2 C1 27.4(3) . . ?
C3 Sm2 C1 45.3(3) . . ?
N4 Sm2 C2 101.1(3) . . ?
N6 Sm2 C2 130.5(3) . . ?
N3 Sm2 C2 113.6(3) . . ?
C8 Sm2 C2 46.8(3) . . ?
N1 Sm2 C2 46.6(3) . . ?
C3 Sm2 C2 28.1(3) . . ?
C1 Sm2 C2 27.1(3) . . ?
C4 C3 C8 119.2(12) . . ?
C4 C3 C2 133.9(12) . . ?
C8 C3 C2 106.8(10) . . ?
C4 C3 Sm2 114.5(8) . . ?
C8 C3 Sm2 70.9(6) . . ?
C2 C3 Sm2 79.4(6) . . ?
C22 N3 C29 105.5(8) . . ?
C22 N3 Sm2 111.5(6) . . ?
C29 N3 Sm2 142.8(7) . . ?
C22 N3 Sm1 81.7(6) . . ?
C29 N3 Sm1 74.1(6) . . ?
Sm2 N3 Sm1 107.3(3) . . ?
N6 Si3 C49 115.5(6) . . ?
N6 Si3 C51 113.7(6) . . ?
C49 Si3 C51 110.0(7) . . ?
N6 Si3 C50 107.0(5) . . ?
C49 Si3 C50 102.7(7) . . ?
C51 Si3 C50 106.9(7) . . ?
C5 C4 C3 118.2(13) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C31 N4 C30 114.4(8) . . ?
C31 N4 Sm2 126.1(6) . . ?
C30 N4 Sm2 119.0(6) . . ?
N6 Si4 C52 111.2(5) . . ?
N6 Si4 C54 114.1(6) . . ?
C52 Si4 C54 105.4(7) . . ?
N6 Si4 C53 110.1(6) . . ?
C52 Si4 C53 108.9(7) . . ?
C54 Si4 C53 106.8(8) . . ?
C4 C5 C6 122.0(13) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
Si2 N5 Si1 124.3(5) . . ?
Si2 N5 Sm1 108.7(4) . . ?
Si1 N5 Sm1 126.8(5) . . ?
C7 C6 C5 121.8(14) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
Si3 N6 Si4 123.1(5) . . ?
Si3 N6 Sm2 108.4(4) . . ?
Si4 N6 Sm2 128.2(4) . . ?
C8 C7 C6 116.6(13) . . ?
C8 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
C7 C8 N1 129.1(10) . . ?
C7 C8 C3 122.1(10) . . ?
N1 C8 C3 108.8(10) . . ?
C7 C8 Sm2 108.9(8) . . ?
N1 C8 Sm2 76.6(5) . . ?
C3 C8 Sm2 80.1(6) . . ?
N2 C9 C1 113.7(9) . . ?
N2 C9 H9A 108.8 . . ?
C1 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
C1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N2 C10 C15 122.6(9) . . ?
N2 C10 C11 117.9(10) . . ?
C15 C10 C11 119.4(10) . . ?
C10 C11 C12 117.7(12) . . ?
C10 C11 C16 123.3(11) . . ?
C12 C11 C16 118.9(11) . . ?
C13 C12 C11 121.9(12) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.3(13) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.8(13) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C14 118.9(11) . . ?
C10 C15 C19 121.1(10) . . ?
C14 C15 C19 120.0(11) . . ?
C11 C16 C17 110.9(13) . . ?
C11 C16 C18 113.1(13) . . ?
C17 C16 C18 109.2(13) . . ?
C11 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C15 113.4(11) . . ?
C21 C19 C20 110.3(11) . . ?
C15 C19 C20 110.2(10) . . ?
C21 C19 H19 107.6 . . ?
C15 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 111.7(9) . . ?
N3 C22 C30 119.6(9) . . ?
C23 C22 C30 128.7(10) . . ?
N3 C22 Sm1 70.7(5) . . ?
C23 C22 Sm1 76.7(6) . . ?
C30 C22 Sm1 122.6(7) . . ?
C22 C23 C24 106.4(9) . . ?
C22 C23 Sm1 76.1(6) . . ?
C24 C23 Sm1 72.5(6) . . ?
C22 C23 H23 126.8 . . ?
C24 C23 H23 126.8 . . ?
Sm1 C23 H23 116.8 . . ?
C29 C24 C25 119.7(10) . . ?
C29 C24 C23 106.3(9) . . ?
C25 C24 C23 133.9(11) . . ?
C29 C24 Sm1 71.9(6) . . ?
C25 C24 Sm1 116.0(7) . . ?
C23 C24 Sm1 79.1(6) . . ?
C26 C25 C24 118.7(11) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 121.0(11) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 122.3(13) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 116.4(12) . . ?
C27 C28 H28 121.8 . . ?
C29 C28 H28 121.8 . . ?
C28 C29 N3 128.3(10) . . ?
C28 C29 C24 121.7(9) . . ?
N3 C29 C24 110.0(9) . . ?
C28 C29 Sm1 110.5(7) . . ?
N3 C29 Sm1 76.8(6) . . ?
C24 C29 Sm1 79.2(6) . . ?
N4 C30 C22 112.1(9) . . ?
N4 C30 H30A 109.2 . . ?
C22 C30 H30A 109.2 . . ?
N4 C30 H30B 109.2 . . ?
C22 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C36 119.2(10) . . ?
C32 C31 N4 120.1(9) . . ?
C36 C31 N4 120.5(9) . . ?
C31 C32 C33 119.5(10) . . ?
C31 C32 C37 122.6(10) . . ?
C33 C32 C37 117.8(10) . . ?
C34 C33 C32 121.3(11) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 119.4(11) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 122.1(11) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 118.5(10) . . ?
C31 C36 C40 122.5(10) . . ?
C35 C36 C40 119.0(10) . . ?
C39 C37 C32 114.4(11) . . ?
C39 C37 C38 110.0(11) . . ?
C32 C37 C38 110.9(11) . . ?
C39 C37 H37 107.1 . . ?
C32 C37 H37 107.1 . . ?
C38 C37 H37 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 115.5(11) . . ?
C36 C40 C41 110.1(10) . . ?
C42 C40 C41 109.9(11) . . ?
C36 C40 H40 107.0 . . ?
C42 C40 H40 107.0 . . ?
C41 C40 H40 107.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.231
_refine_diff_density_min         -2.381
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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_130411a_0m
_database_code_depnum_ccdc_archive 'CCDC 1056931'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C27 H42 N3 Nd Si2'
_chemical_formula_weight         609.06

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   15.9322(9)
_cell_length_b                   12.3743(7)
_cell_length_c                   16.8816(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.4350(10)
_cell_angle_gamma                90.00
_cell_volume                     2953.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9681
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_T_max  0.8360
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24812
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.44
_reflns_number_total             6720
_reflns_number_gt                5072
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0286P)²+0.3366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6720
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47591(19) 0.3486(2) 0.11889(19) 0.0406(7) Uani 1 1 d . . .
N1 N 0.51043(16) 0.25309(19) 0.16407(16) 0.0401(6) Uani 1 1 d . . .
Nd1 Nd 0.348667(10) 0.285853(12) 0.186540(10) 0.03692(6) Uani 1 1 d . . .
Si1 Si 0.17834(7) 0.08920(8) 0.15034(7) 0.0593(3) Uani 1 1 d . . .
C2 C 0.3936(2) 0.3342(3) 0.0407(2) 0.0475(7) Uani 1 1 d . . .
H2 H 0.3565 0.3880 0.0019 0.057 Uiso 1 1 calc R . .
N2 N 0.37176(16) 0.42944(19) 0.27733(16) 0.0410(6) Uani 1 1 d . . .
Si2 Si 0.11544(6) 0.30898(9) 0.05981(7) 0.0596(3) Uani 1 1 d . . .
C3 C 0.3763(2) 0.2211(3) 0.0312(2) 0.0464(7) Uani 1 1 d . . .
N3 N 0.19773(17) 0.2194(2) 0.12976(17) 0.0487(6) Uani 1 1 d . . .
C4 C 0.4494(2) 0.1734(2) 0.1082(2) 0.0417(7) Uani 1 1 d . . .
C5 C 0.4545(3) 0.0610(3) 0.1193(2) 0.0600(9) Uani 1 1 d . . .
H5 H 0.5007 0.0292 0.1708 0.072 Uiso 1 1 calc R . .
C6 C 0.3882(3) -0.0007(3) 0.0509(3) 0.0741(11) Uani 1 1 d . . .
H6 H 0.3913 -0.0756 0.0558 0.089 Uiso 1 1 calc R . .
C7 C 0.3170(3) 0.0464(3) -0.0248(3) 0.0768(12) Uani 1 1 d . . .
H7 H 0.2734 0.0022 -0.0692 0.092 Uiso 1 1 calc R . .
C8 C 0.3093(2) 0.1544(3) -0.0356(2) 0.0637(10) Uani 1 1 d . . .
H8 H 0.2605 0.1845 -0.0864 0.076 Uiso 1 1 calc R . .
C9 C 0.5305(2) 0.4517(2) 0.1570(2) 0.0476(7) Uani 1 1 d . . .
H9A H 0.5302 0.4951 0.1090 0.057 Uiso 1 1 calc R . .
H9B H 0.4997 0.4930 0.1851 0.057 Uiso 1 1 calc R . .
C10 C 0.3023(2) 0.4909(2) 0.28932(18) 0.0416(7) Uani 1 1 d . . .
C11 C 0.2495(2) 0.4416(3) 0.3274(2) 0.0493(8) Uani 1 1 d . . .
C12 C 0.1764(3) 0.4988(3) 0.3302(2) 0.0671(10) Uani 1 1 d . . .
H12 H 0.1403 0.4660 0.3538 0.080 Uiso 1 1 calc R . .
C13 C 0.1559(3) 0.6027(4) 0.2992(2) 0.0730(12) Uani 1 1 d . . .
H13 H 0.1057 0.6392 0.3008 0.088 Uiso 1 1 calc R . .
C14 C 0.2095(2) 0.6523(3) 0.2660(2) 0.0627(9) Uani 1 1 d . . .
H14 H 0.1963 0.7235 0.2466 0.075 Uiso 1 1 calc R . .
C15 C 0.2833(2) 0.5988(3) 0.2607(2) 0.0493(8) Uani 1 1 d . . .
C16 C 0.2746(3) 0.3296(3) 0.3684(2) 0.0639(10) Uani 1 1 d . . .
H16 H 0.2934 0.2857 0.3309 0.077 Uiso 1 1 calc R . .
C17 C 0.3595(3) 0.3358(4) 0.4621(3) 0.0824(12) Uani 1 1 d . . .
H17A H 0.4119 0.3692 0.4583 0.124 Uiso 1 1 calc R . .
H17B H 0.3769 0.2643 0.4860 0.124 Uiso 1 1 calc R . .
H17C H 0.3426 0.3779 0.5004 0.124 Uiso 1 1 calc R . .
C18 C 0.1941(3) 0.2715(4) 0.3754(3) 0.0933(14) Uani 1 1 d . . .
H18A H 0.1805 0.3074 0.4185 0.140 Uiso 1 1 calc R . .
H18B H 0.2122 0.1981 0.3936 0.140 Uiso 1 1 calc R . .
H18C H 0.1388 0.2723 0.3183 0.140 Uiso 1 1 calc R . .
C19 C 0.3440(3) 0.6597(3) 0.2286(2) 0.0655(10) Uani 1 1 d . . .
H19 H 0.3820 0.6065 0.2162 0.079 Uiso 1 1 calc R . .
C20 C 0.4125(3) 0.7352(3) 0.3024(3) 0.0848(13) Uani 1 1 d . . .
H20A H 0.3771 0.7870 0.3171 0.127 Uiso 1 1 calc R . .
H20B H 0.4517 0.7722 0.2817 0.127 Uiso 1 1 calc R . .
H20C H 0.4516 0.6934 0.3544 0.127 Uiso 1 1 calc R . .
C21 C 0.2855(4) 0.7228(3) 0.1422(3) 0.0982(17) Uani 1 1 d . . .
H21A H 0.2436 0.6742 0.0969 0.147 Uiso 1 1 calc R . .
H21B H 0.3272 0.7562 0.1227 0.147 Uiso 1 1 calc R . .
H21C H 0.2492 0.7774 0.1530 0.147 Uiso 1 1 calc R . .
C22 C 0.2947(3) 0.0403(3) 0.2395(3) 0.0876(13) Uani 1 1 d . . .
H22A H 0.3404 0.0405 0.2173 0.131 Uiso 1 1 calc R . .
H22B H 0.2877 -0.0319 0.2565 0.131 Uiso 1 1 calc R . .
H22C H 0.3158 0.0871 0.2904 0.131 Uiso 1 1 calc R . .
C23 C 0.0874(3) 0.0700(4) 0.1895(3) 0.1064(17) Uani 1 1 d . . .
H23A H 0.1075 0.1058 0.2458 0.160 Uiso 1 1 calc R . .
H23B H 0.0795 -0.0058 0.1964 0.160 Uiso 1 1 calc R . .
H23C H 0.0283 0.1001 0.1465 0.160 Uiso 1 1 calc R . .
C24 C 0.1428(3) -0.0019(3) 0.0517(3) 0.0820(12) Uani 1 1 d . . .
H24A H 0.0879 0.0271 0.0020 0.123 Uiso 1 1 calc R . .
H24B H 0.1286 -0.0724 0.0660 0.123 Uiso 1 1 calc R . .
H24C H 0.1938 -0.0071 0.0364 0.123 Uiso 1 1 calc R . .
C25 C 0.0333(3) 0.3591(5) 0.1019(3) 0.1100(18) Uani 1 1 d . . .
H25A H -0.0001 0.2991 0.1102 0.165 Uiso 1 1 calc R . .
H25B H -0.0112 0.4084 0.0594 0.165 Uiso 1 1 calc R . .
H25C H 0.0688 0.3955 0.1578 0.165 Uiso 1 1 calc R . .
C26 C 0.0436(3) 0.2570(4) -0.0562(3) 0.0989(16) Uani 1 1 d . . .
H26A H 0.0848 0.2250 -0.0770 0.148 Uiso 1 1 calc R . .
H26B H 0.0093 0.3156 -0.0948 0.148 Uiso 1 1 calc R . .
H26C H -0.0002 0.2035 -0.0564 0.148 Uiso 1 1 calc R . .
C27 C 0.1819(2) 0.4297(3) 0.0511(2) 0.0667(10) Uani 1 1 d . . .
H27A H 0.2242 0.4553 0.1098 0.100 Uiso 1 1 calc R . .
H27B H 0.1380 0.4859 0.0184 0.100 Uiso 1 1 calc R . .
H27C H 0.2176 0.4098 0.0205 0.100 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.377(4) . ?
C1 C2 1.378(4) . ?
C1 C9 1.511(4) . ?
C1 Nd1 2.855(3) . ?
N1 C4 1.401(4) . ?
N1 Nd1 2.519(2) 2_655 ?
N1 Nd1 2.802(2) . ?
Nd1 N2 2.263(2) . ?
Nd1 N3 2.292(2) . ?
Nd1 N1 2.519(2) 2_655 ?
Nd1 C4 2.867(3) . ?
Nd1 C2 2.924(3) . ?
Nd1 C3 2.963(3) . ?
Si1 N3 1.706(3) . ?
Si1 C23 1.865(4) . ?
Si1 C24 1.870(4) . ?
Si1 C22 1.870(4) . ?
C2 C3 1.420(4) . ?
C2 H2 0.9300 . ?
N2 C10 1.432(3) . ?
N2 C9 1.463(4) 2_655 ?
Si2 N3 1.707(3) . ?
Si2 C25 1.859(4) . ?
Si2 C26 1.869(4) . ?
Si2 C27 1.877(4) . ?
C3 C8 1.408(4) . ?
C3 C4 1.415(4) . ?
C4 C5 1.400(4) . ?
C5 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.348(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N2 1.463(4) 2_655 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.404(4) . ?
C10 C11 1.412(4) . ?
C11 C12 1.382(4) . ?
C11 C16 1.518(5) . ?
C12 C13 1.369(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9300 . ?
C15 C19 1.509(5) . ?
C16 C18 1.521(5) . ?
C16 C17 1.538(5) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21 1.533(5) . ?
C19 C20 1.537(6) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.3(3) . . ?
N1 C1 C9 119.0(3) . . ?
C2 C1 C9 128.7(3) . . ?
N1 C1 Nd1 73.78(14) . . ?
C2 C1 Nd1 79.01(16) . . ?
C9 C1 Nd1 115.76(18) . . ?
C1 N1 C4 104.8(2) . . ?
C1 N1 Nd1 111.14(18) . 2_655 ?
C4 N1 Nd1 144.0(2) . 2_655 ?
C1 N1 Nd1 78.07(15) . . ?
C4 N1 Nd1 78.29(15) . . ?
Nd1 N1 Nd1 106.99(8) 2_655 . ?
N2 Nd1 N3 112.13(9) . . ?
N2 Nd1 N1 69.91(8) . 2_655 ?
N3 Nd1 N1 129.81(8) . 2_655 ?
N2 Nd1 N1 109.43(7) . . ?
N3 Nd1 N1 138.13(8) . . ?
N1 Nd1 N1 70.20(9) 2_655 . ?
N2 Nd1 C1 97.67(8) . . ?
N3 Nd1 C1 137.04(9) . . ?
N1 Nd1 C1 88.55(8) 2_655 . ?
N1 Nd1 C1 28.15(7) . . ?
N2 Nd1 C4 137.96(8) . . ?
N3 Nd1 C4 109.60(9) . . ?
N1 Nd1 C4 87.34(8) 2_655 . ?
N1 Nd1 C4 28.59(7) . . ?
C1 Nd1 C4 45.24(8) . . ?
N2 Nd1 C2 112.52(9) . . ?
N3 Nd1 C2 109.74(9) . . ?
N1 Nd1 C2 115.14(8) 2_655 . ?
N1 Nd1 C2 47.05(8) . . ?
C1 Nd1 C2 27.56(8) . . ?
C4 Nd1 C2 45.96(9) . . ?
N2 Nd1 C3 140.14(8) . . ?
N3 Nd1 C3 95.05(9) . . ?
N1 Nd1 C3 114.54(8) 2_655 . ?
N1 Nd1 C3 47.15(8) . . ?
C1 Nd1 C3 45.33(8) . . ?
C4 Nd1 C3 28.02(8) . . ?
C2 Nd1 C3 27.91(8) . . ?
N3 Si1 C23 115.84(19) . . ?
N3 Si1 C24 113.37(16) . . ?
C23 Si1 C24 105.87(18) . . ?
N3 Si1 C22 105.32(15) . . ?
C23 Si1 C22 108.5(2) . . ?
C24 Si1 C22 107.62(19) . . ?
C1 C2 C3 106.6(3) . . ?
C1 C2 Nd1 73.43(16) . . ?
C3 C2 Nd1 77.58(17) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
Nd1 C2 H2 114.7 . . ?
C10 N2 C9 114.5(2) . 2_655 ?
C10 N2 Nd1 128.15(18) . . ?
C9 N2 Nd1 116.44(17) 2_655 . ?
N3 Si2 C25 113.79(17) . . ?
N3 Si2 C26 113.91(19) . . ?
C25 Si2 C26 108.4(2) . . ?
N3 Si2 C27 106.85(14) . . ?
C25 Si2 C27 106.7(2) . . ?
C26 Si2 C27 106.69(19) . . ?
C8 C3 C4 119.4(3) . . ?
C8 C3 C2 134.8(3) . . ?
C4 C3 C2 105.8(3) . . ?
C8 C3 Nd1 120.0(2) . . ?
C4 C3 Nd1 72.21(16) . . ?
C2 C3 Nd1 74.51(17) . . ?
Si1 N3 Si2 126.90(15) . . ?
Si1 N3 Nd1 120.47(13) . . ?
Si2 N3 Nd1 112.32(12) . . ?
C5 C4 N1 129.0(3) . . ?
C5 C4 C3 120.7(3) . . ?
N1 C4 C3 110.3(3) . . ?
C5 C4 Nd1 115.5(2) . . ?
N1 C4 Nd1 73.12(15) . . ?
C3 C4 Nd1 79.76(17) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 121.8(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C3 119.0(4) . . ?
C7 C8 H8 120.5 . . ?
C3 C8 H8 120.5 . . ?
N2 C9 C1 111.5(2) 2_655 . ?
N2 C9 H9A 109.3 2_655 . ?
C1 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 2_655 . ?
C1 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C15 C10 C11 119.2(3) . . ?
C15 C10 N2 121.0(3) . . ?
C11 C10 N2 119.8(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 C16 120.1(3) . . ?
C10 C11 C16 121.0(3) . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 119.1(3) . . ?
C14 C15 C19 119.1(3) . . ?
C10 C15 C19 121.7(3) . . ?
C11 C16 C18 114.3(3) . . ?
C11 C16 C17 110.2(3) . . ?
C18 C16 C17 108.5(3) . . ?
C11 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C21 112.8(3) . . ?
C15 C19 C20 110.2(3) . . ?
C21 C19 C20 110.8(3) . . ?
C15 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 . . ?
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 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_131203a_0m
_database_code_depnum_ccdc_archive 'CCDC 1056933'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C63 H69 N6 Y'
_chemical_formula_weight         999.15

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   r-3

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

_cell_length_a                   18.6067(12)
_cell_length_b                   18.6067(12)
_cell_length_c                   36.828(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11042.0(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5151
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3168
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8932
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32154
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.63
_reflns_number_total             5696
_reflns_number_gt                2521
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5696
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1266 222 ' '
2 -0.333 0.333 0.333 1263 222 ' '
3 0.000 0.000 0.500 7 2 ' '
4 0.333 0.667 0.667 1263 222 ' '
5 0.333 0.667 0.167 7 2 ' '
6 0.667 0.333 0.833 7 2 ' '

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15257(17) 0.52839(17) -0.02948(7) 0.0630(7) Uani 1 1 d . . .
C2 C 0.09798(19) 0.46187(19) -0.05079(8) 0.0818(9) Uani 1 1 d . . .
H2 H 0.0403 0.4340 -0.0497 0.098 Uiso 1 1 calc R . .
C3 C 0.1469(2) 0.44521(18) -0.07414(7) 0.0767(8) Uani 1 1 d . . .
C4 C 0.1314(3) 0.3852(2) -0.10016(9) 0.1054(11) Uani 1 1 d . . .
H4 H 0.0771 0.3458 -0.1061 0.127 Uiso 1 1 calc R . .
C5 C 0.1965(3) 0.3843(3) -0.11716(9) 0.1154(13) Uani 1 1 d . . .
H5 H 0.1859 0.3431 -0.1341 0.138 Uiso 1 1 calc R . .
C6 C 0.2775(3) 0.4434(3) -0.10959(9) 0.1055(12) Uani 1 1 d . . .
H6 H 0.3203 0.4418 -0.1219 0.127 Uiso 1 1 calc R . .
C7 C 0.2966(2) 0.5048(2) -0.08433(8) 0.0908(10) Uani 1 1 d . . .
H7 H 0.3514 0.5445 -0.0794 0.109 Uiso 1 1 calc R . .
C8 C 0.23097(19) 0.50553(18) -0.06636(7) 0.0696(8) Uani 1 1 d . . .
C9 C 0.13083(18) 0.56320(17) 0.00079(7) 0.0681(7) Uani 1 1 d . . .
H9 H 0.0756 0.5462 0.0057 0.082 Uiso 1 1 calc R . .
C10 C 0.16033(15) 0.64641(16) 0.05204(6) 0.0584(7) Uani 1 1 d . . .
C11 C 0.14114(16) 0.60106(16) 0.08479(7) 0.0624(7) Uani 1 1 d . . .
C12 C 0.10988(17) 0.6259(2) 0.11315(7) 0.0762(8) Uani 1 1 d . . .
H12 H 0.0971 0.5966 0.1349 0.091 Uiso 1 1 calc R . .
C13 C 0.09708(18) 0.6917(2) 0.11050(8) 0.0817(9) Uani 1 1 d . . .
H13 H 0.0765 0.7073 0.1302 0.098 Uiso 1 1 calc R . .
C14 C 0.11508(18) 0.73481(19) 0.07825(8) 0.0797(8) Uani 1 1 d . . .
H14 H 0.1058 0.7794 0.0763 0.096 Uiso 1 1 calc R . .
C15 C 0.14681(16) 0.71359(17) 0.04839(7) 0.0657(7) Uani 1 1 d . . .
C16 C 0.1518(2) 0.52676(19) 0.08929(8) 0.0808(9) Uani 1 1 d . . .
H16 H 0.1801 0.5226 0.0676 0.097 Uiso 1 1 calc R . .
C17 C 0.0676(3) 0.4467(2) 0.09217(13) 0.1454(16) Uani 1 1 d . . .
H17A H 0.0396 0.4484 0.1138 0.218 Uiso 1 1 calc R . .
H17B H 0.0760 0.3999 0.0932 0.218 Uiso 1 1 calc R . .
H17C H 0.0345 0.4417 0.0713 0.218 Uiso 1 1 calc R . .
C18 C 0.2032(3) 0.5331(3) 0.12171(10) 0.1327(15) Uani 1 1 d . . .
H18A H 0.2068 0.4835 0.1237 0.199 Uiso 1 1 calc R . .
H18B H 0.1779 0.5397 0.1432 0.199 Uiso 1 1 calc R . .
H18C H 0.2579 0.5802 0.1190 0.199 Uiso 1 1 calc R . .
C19 C 0.16113(18) 0.75951(18) 0.01284(8) 0.0775(8) Uani 1 1 d . . .
H19 H 0.1977 0.7475 -0.0019 0.093 Uiso 1 1 calc R . .
C20 C 0.0806(2) 0.7287(2) -0.00838(9) 0.1206(13) Uani 1 1 d . . .
H20A H 0.0559 0.6702 -0.0127 0.181 Uiso 1 1 calc R . .
H20B H 0.0922 0.7574 -0.0312 0.181 Uiso 1 1 calc R . .
H20C H 0.0430 0.7392 0.0054 0.181 Uiso 1 1 calc R . .
C21 C 0.2029(2) 0.8526(2) 0.01667(10) 0.1118(12) Uani 1 1 d . . .
H21A H 0.1648 0.8672 0.0273 0.168 Uiso 1 1 calc R . .
H21B H 0.2197 0.8779 -0.0068 0.168 Uiso 1 1 calc R . .
H21C H 0.2508 0.8719 0.0320 0.168 Uiso 1 1 calc R . .
N1 N 0.23390(14) 0.55617(13) -0.03861(5) 0.0635(6) Uani 1 1 d . . .
N2 N 0.19251(13) 0.62129(13) 0.02206(5) 0.0585(5) Uani 1 1 d . . .
Y1 Y 0.3333 0.6667 -0.003149(12) 0.0742(2) Uani 1 3 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.374(3) . ?
C1 C2 1.386(4) . ?
C1 C9 1.445(3) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(4) . ?
C3 C8 1.425(4) . ?
C4 C5 1.372(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.373(3) . ?
C9 N2 1.363(3) . ?
C9 H9 0.9300 . ?
C10 C15 1.399(4) . ?
C10 C11 1.412(3) . ?
C10 N2 1.441(3) . ?
C11 C12 1.383(3) . ?
C11 C16 1.501(4) . ?
C12 C13 1.362(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(4) . ?
C14 H14 0.9300 . ?
C15 C19 1.512(4) . ?
C16 C18 1.497(4) . ?
C16 C17 1.534(4) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21 1.509(4) . ?
C19 C20 1.525(4) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N1 Y1 2.356(2) . ?
N2 Y1 2.496(2) . ?
Y1 N1 2.356(2) 3_565 ?
Y1 N1 2.356(2) 2_665 ?
Y1 N2 2.496(2) 3_565 ?
Y1 N2 2.496(2) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.0(2) . . ?
N1 C1 C9 121.5(2) . . ?
C2 C1 C9 126.3(3) . . ?
C1 C2 C3 106.2(3) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C4 C3 C2 135.0(3) . . ?
C4 C3 C8 118.5(3) . . ?
C2 C3 C8 106.4(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
N1 C8 C7 128.7(3) . . ?
N1 C8 C3 110.0(3) . . ?
C7 C8 C3 121.2(3) . . ?
N2 C9 C1 119.0(2) . . ?
N2 C9 H9 120.5 . . ?
C1 C9 H9 120.5 . . ?
C15 C10 C11 120.7(2) . . ?
C15 C10 N2 120.4(2) . . ?
C11 C10 N2 118.9(2) . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 C16 119.8(2) . . ?
C10 C11 C16 122.3(2) . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C10 117.9(3) . . ?
C14 C15 C19 120.2(3) . . ?
C10 C15 C19 121.9(2) . . ?
C18 C16 C11 112.9(3) . . ?
C18 C16 C17 108.9(3) . . ?
C11 C16 C17 111.1(3) . . ?
C18 C16 H16 107.9 . . ?
C11 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C15 114.3(3) . . ?
C21 C19 C20 108.9(3) . . ?
C15 C19 C20 111.6(2) . . ?
C21 C19 H19 107.2 . . ?
C15 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 N1 C1 105.4(2) . . ?
C8 N1 Y1 139.12(19) . . ?
C1 N1 Y1 115.41(16) . . ?
C9 N2 C10 112.1(2) . . ?
C9 N2 Y1 112.32(16) . . ?
C10 N2 Y1 135.37(16) . . ?
N1 Y1 N1 92.24(7) 3_565 . ?
N1 Y1 N1 92.25(7) 3_565 2_665 ?
N1 Y1 N1 92.24(7) . 2_665 ?
N1 Y1 N2 89.01(6) 3_565 . ?
N1 Y1 N2 71.19(7) . . ?
N1 Y1 N2 163.42(7) 2_665 . ?
N1 Y1 N2 71.19(7) 3_565 3_565 ?
N1 Y1 N2 163.43(7) . 3_565 ?
N1 Y1 N2 89.01(6) 2_665 3_565 ?
N2 Y1 N2 107.00(5) . 3_565 ?
N1 Y1 N2 163.43(7) 3_565 2_665 ?
N1 Y1 N2 89.01(6) . 2_665 ?
N1 Y1 N2 71.19(7) 2_665 2_665 ?
N2 Y1 N2 107.00(5) . 2_665 ?
N2 Y1 N2 107.00(5) 3_565 2_665 ?

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
N1 C1 C2 C3 1.3(3) . . . . ?
C9 C1 C2 C3 -174.3(3) . . . . ?
C1 C2 C3 C4 175.8(3) . . . . ?
C1 C2 C3 C8 -1.7(3) . . . . ?
C2 C3 C4 C5 -176.1(4) . . . . ?
C8 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 N1 175.1(3) . . . . ?
C6 C7 C8 C3 -0.6(4) . . . . ?
C4 C3 C8 N1 -176.5(3) . . . . ?
C2 C3 C8 N1 1.5(3) . . . . ?
C4 C3 C8 C7 0.0(4) . . . . ?
C2 C3 C8 C7 177.9(3) . . . . ?
N1 C1 C9 N2 -4.1(4) . . . . ?
C2 C1 C9 N2 171.2(3) . . . . ?
C15 C10 C11 C12 -0.9(4) . . . . ?
N2 C10 C11 C12 -179.6(2) . . . . ?
C15 C10 C11 C16 177.7(2) . . . . ?
N2 C10 C11 C16 -1.0(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C16 C11 C12 C13 -178.6(3) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C10 -0.1(4) . . . . ?
C13 C14 C15 C19 176.5(3) . . . . ?
C11 C10 C15 C14 0.9(4) . . . . ?
N2 C10 C15 C14 179.6(2) . . . . ?
C11 C10 C15 C19 -175.7(2) . . . . ?
N2 C10 C15 C19 3.0(4) . . . . ?
C12 C11 C16 C18 -54.6(4) . . . . ?
C10 C11 C16 C18 126.7(3) . . . . ?
C12 C11 C16 C17 68.1(4) . . . . ?
C10 C11 C16 C17 -110.6(3) . . . . ?
C14 C15 C19 C21 45.0(4) . . . . ?
C10 C15 C19 C21 -138.5(3) . . . . ?
C14 C15 C19 C20 -79.2(4) . . . . ?
C10 C15 C19 C20 97.3(3) . . . . ?
C7 C8 N1 C1 -176.8(3) . . . . ?
C3 C8 N1 C1 -0.7(3) . . . . ?
C7 C8 N1 Y1 0.2(5) . . . . ?
C3 C8 N1 Y1 176.26(19) . . . . ?
C2 C1 N1 C8 -0.4(3) . . . . ?
C9 C1 N1 C8 175.5(2) . . . . ?
C2 C1 N1 Y1 -178.19(17) . . . . ?
C9 C1 N1 Y1 -2.3(3) . . . . ?
C1 C9 N2 C10 -177.0(2) . . . . ?
C1 C9 N2 Y1 7.7(3) . . . . ?
C15 C10 N2 C9 -90.5(3) . . . . ?
C11 C10 N2 C9 88.2(3) . . . . ?
C15 C10 N2 Y1 83.3(3) . . . . ?
C11 C10 N2 Y1 -98.0(3) . . . . ?
C8 N1 Y1 N1 99.5(2) . . . 3_565 ?
C1 N1 Y1 N1 -83.8(2) . . . 3_565 ?
C8 N1 Y1 N1 7.1(3) . . . 2_665 ?
C1 N1 Y1 N1 -176.10(17) . . . 2_665 ?
C8 N1 Y1 N2 -172.3(3) . . . . ?
C1 N1 Y1 N2 4.42(16) . . . . ?
C8 N1 Y1 N2 101.2(3) . . . 3_565 ?
C1 N1 Y1 N2 -82.0(3) . . . 3_565 ?
C8 N1 Y1 N2 -64.0(3) . . . 2_665 ?
C1 N1 Y1 N2 112.77(17) . . . 2_665 ?
C9 N2 Y1 N1 86.35(17) . . . 3_565 ?
C10 N2 Y1 N1 -87.4(2) . . . 3_565 ?
C9 N2 Y1 N1 -6.35(16) . . . . ?
C10 N2 Y1 N1 179.8(2) . . . . ?
C9 N2 Y1 N1 -8.2(3) . . . 2_665 ?
C10 N2 Y1 N1 178.0(2) . . . 2_665 ?
C9 N2 Y1 N2 156.32(16) . . . 3_565 ?
C10 N2 Y1 N2 -17.5(2) . . . 3_565 ?
C9 N2 Y1 N2 -89.27(19) . . . 2_665 ?
C10 N2 Y1 N2 96.93(19) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_130424a_0m
_database_code_depnum_ccdc_archive 'CCDC 1056934'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C50 H62 N4 O2 Yb'
_chemical_formula_weight         924.08

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.244(2)
_cell_length_b                   10.812(2)
_cell_length_c                   12.997(3)
_cell_angle_alpha                69.120(3)
_cell_angle_beta                 72.005(3)
_cell_angle_gamma                86.183(3)
_cell_volume                     1277.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3661
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8070
_exptl_absorpt_correction_T_max  0.8353
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5676
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5676
_reflns_number_gt                3569
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1001P)²+0.0010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5676
_refine_ls_number_parameters     245
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1866
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1072(7) 0.2059(6) 0.5751(6) 0.0611(16) Uani 1 1 d . . .
N1 N -0.1474(5) 0.3195(5) 0.6019(4) 0.0534(12) Uani 1 1 d . . .
O1 O 0.1036(5) 0.4412(5) 0.6431(4) 0.0685(12) Uani 1 1 d . . .
Yb1 Yb 0.0000 0.5000 0.5000 0.0752(2) Uani 1 2 d SU . .
C2 C -0.1993(8) 0.1007(7) 0.6442(7) 0.0737(19) Uani 1 1 d . . .
H2A H -0.1932 0.0159 0.6410 0.088 Uiso 1 1 calc R . .
N2 N 0.1085(6) 0.3235(6) 0.4357(5) 0.0752(2) Uani 1 1 d U . .
C3 C -0.3032(6) 0.1437(7) 0.7196(6) 0.0598(9) Uani 1 1 d . . .
C4 C -0.2676(6) 0.2819(7) 0.6901(6) 0.0598(9) Uani 1 1 d . . .
C5 C -0.3505(7) 0.3555(7) 0.7515(6) 0.0673(17) Uani 1 1 d . . .
H5 H -0.3289 0.4446 0.7327 0.081 Uiso 1 1 calc R . .
C6 C -0.4651(8) 0.2930(9) 0.8404(7) 0.083(2) Uani 1 1 d . . .
H6 H -0.5215 0.3412 0.8819 0.100 Uiso 1 1 calc R . .
C7 C -0.4995(9) 0.1597(10) 0.8705(7) 0.093(3) Uani 1 1 d . . .
H7 H -0.5771 0.1202 0.9322 0.112 Uiso 1 1 calc R . .
C8 C -0.4198(9) 0.0857(8) 0.8097(7) 0.085(2) Uani 1 1 d . . .
H8 H -0.4445 -0.0029 0.8292 0.102 Uiso 1 1 calc R . .
C9 C 0.0225(8) 0.2111(8) 0.4831(7) 0.084(2) Uani 1 1 d . . .
H9 H 0.0458 0.1400 0.4576 0.101 Uiso 1 1 calc R . .
C10 C 0.2397(8) 0.3062(8) 0.3556(6) 0.0752(6) Uani 1 1 d U . .
C11 C 0.2538(9) 0.3378(7) 0.2384(6) 0.074(2) Uani 1 1 d . . .
C12 C 0.3817(13) 0.3178(10) 0.1667(8) 0.106(3) Uani 1 1 d . . .
H12 H 0.3943 0.3368 0.0885 0.128 Uiso 1 1 calc R . .
C13 C 0.4851(13) 0.2717(11) 0.2103(10) 0.121(4) Uani 1 1 d . . .
H13 H 0.5687 0.2595 0.1612 0.145 Uiso 1 1 calc R . .
C14 C 0.4720(10) 0.2421(10) 0.3245(9) 0.100(3) Uani 1 1 d . . .
H14 H 0.5458 0.2100 0.3522 0.121 Uiso 1 1 calc R . .
C15 C 0.3484(8) 0.2601(8) 0.3988(6) 0.0725(19) Uani 1 1 d . . .
C16 C 0.1394(11) 0.3885(9) 0.1878(7) 0.089(2) Uani 1 1 d . . .
H16 H 0.0676 0.4160 0.2442 0.107 Uiso 1 1 calc R . .
C17 C 0.1854(15) 0.5087(12) 0.0759(8) 0.127(4) Uani 1 1 d . . .
H17A H 0.2418 0.5689 0.0852 0.191 Uiso 1 1 calc R . .
H17B H 0.1062 0.5526 0.0584 0.191 Uiso 1 1 calc R . .
H17C H 0.2372 0.4800 0.0137 0.191 Uiso 1 1 calc R . .
C18 C 0.0765(17) 0.2829(13) 0.1644(12) 0.146(5) Uani 1 1 d . . .
H18A H 0.1463 0.2501 0.1131 0.219 Uiso 1 1 calc R . .
H18B H 0.0061 0.3200 0.1294 0.219 Uiso 1 1 calc R . .
H18C H 0.0370 0.2114 0.2359 0.219 Uiso 1 1 calc R . .
C19 C 0.3414(8) 0.2281(9) 0.5224(8) 0.086(2) Uani 1 1 d . . .
H19 H 0.2594 0.2690 0.5568 0.103 Uiso 1 1 calc R . .
C20 C 0.3186(19) 0.0787(13) 0.5899(11) 0.163(6) Uani 1 1 d . . .
H20A H 0.2552 0.0425 0.5657 0.245 Uiso 1 1 calc R . .
H20B H 0.2817 0.0631 0.6711 0.245 Uiso 1 1 calc R . .
H20C H 0.4046 0.0368 0.5750 0.245 Uiso 1 1 calc R . .
C21 C 0.4633(12) 0.2881(18) 0.5369(12) 0.151(5) Uani 1 1 d . . .
H21A H 0.5475 0.2585 0.4970 0.226 Uiso 1 1 calc R . .
H21B H 0.4551 0.2602 0.6176 0.226 Uiso 1 1 calc R . .
H21C H 0.4634 0.3830 0.5053 0.226 Uiso 1 1 calc R . .
C22 C 0.0666(9) 0.3242(8) 0.7454(6) 0.0759(19) Uani 1 1 d . . .
H22A H 0.0710 0.2455 0.7252 0.091 Uiso 1 1 calc R . .
H22B H -0.0258 0.3284 0.7939 0.091 Uiso 1 1 calc R . .
C23 C 0.1683(12) 0.3216(11) 0.8061(9) 0.109(3) Uani 1 1 d . . .
H23A H 0.2419 0.2645 0.7876 0.131 Uiso 1 1 calc R . .
H23B H 0.1249 0.2894 0.8891 0.131 Uiso 1 1 calc R . .
C24 C 0.2224(13) 0.4608(11) 0.7646(10) 0.114(3) Uani 1 1 d . . .
H24A H 0.3167 0.4637 0.7648 0.137 Uiso 1 1 calc R . .
H24B H 0.1669 0.5078 0.8126 0.137 Uiso 1 1 calc R . .
C25 C 0.2134(9) 0.5201(9) 0.6426(8) 0.092(2) Uani 1 1 d . . .
H25A H 0.1914 0.6126 0.6242 0.110 Uiso 1 1 calc R . .
H25B H 0.2994 0.5133 0.5869 0.110 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(10) . ?
C1 N1 1.395(8) . ?
C1 C9 1.476(10) . ?
N1 C4 1.363(8) . ?
N1 Yb1 2.271(5) . ?
O1 C22 1.438(8) . ?
O1 C25 1.454(9) . ?
O1 Yb1 2.297(5) . ?
Yb1 N1 2.271(5) 2_566 ?
Yb1 O1 2.297(5) 2_566 ?
Yb1 N2 2.420(7) 2_566 ?
Yb1 N2 2.420(7) . ?
Yb1 C1 3.140(6) 2_566 ?
Yb1 C9 3.197(8) 2_566 ?
C2 C3 1.387(10) . ?
C2 H2A 0.9300 . ?
N2 C9 1.381(10) . ?
N2 C10 1.472(10) . ?
C3 C8 1.380(10) . ?
C3 C4 1.446(9) . ?
C4 C5 1.391(10) . ?
C5 C6 1.371(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(13) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.384(11) . ?
C10 C11 1.399(10) . ?
C11 C12 1.408(13) . ?
C11 C16 1.498(12) . ?
C12 C13 1.338(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(11) . ?
C14 H14 0.9300 . ?
C15 C19 1.498(12) . ?
C16 C18 1.509(14) . ?
C16 C17 1.528(14) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.532(16) . ?
C19 C21 1.534(15) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.481(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.486(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.512(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 111.7(6) . . ?
C2 C1 C9 129.0(7) . . ?
N1 C1 C9 119.3(6) . . ?
C4 N1 C1 104.9(5) . . ?
C4 N1 Yb1 139.2(4) . . ?
C1 N1 Yb1 115.8(4) . . ?
C22 O1 C25 111.3(6) . . ?
C22 O1 Yb1 124.7(4) . . ?
C25 O1 Yb1 124.0(4) . . ?
N1 Yb1 N1 180.0 2_566 . ?
N1 Yb1 O1 90.01(18) 2_566 . ?
N1 Yb1 O1 89.99(18) . . ?
N1 Yb1 O1 89.99(18) 2_566 2_566 ?
N1 Yb1 O1 90.01(18) . 2_566 ?
O1 Yb1 O1 179.998(1) . 2_566 ?
N1 Yb1 N2 74.02(18) 2_566 2_566 ?
N1 Yb1 N2 105.99(18) . 2_566 ?
O1 Yb1 N2 89.44(18) . 2_566 ?
O1 Yb1 N2 90.56(18) 2_566 2_566 ?
N1 Yb1 N2 105.98(18) 2_566 . ?
N1 Yb1 N2 74.02(18) . . ?
O1 Yb1 N2 90.56(18) . . ?
O1 Yb1 N2 89.44(18) 2_566 . ?
N2 Yb1 N2 179.999(2) 2_566 . ?
N1 Yb1 C1 23.59(17) 2_566 2_566 ?
N1 Yb1 C1 156.41(17) . 2_566 ?
O1 Yb1 C1 88.83(17) . 2_566 ?
O1 Yb1 C1 91.17(17) 2_566 2_566 ?
N2 Yb1 C1 50.45(18) 2_566 2_566 ?
N2 Yb1 C1 129.55(18) . 2_566 ?
N1 Yb1 C9 50.50(18) 2_566 2_566 ?
N1 Yb1 C9 129.50(18) . 2_566 ?
O1 Yb1 C9 87.1(2) . 2_566 ?
O1 Yb1 C9 92.9(2) 2_566 2_566 ?
N2 Yb1 C9 23.68(19) 2_566 2_566 ?
N2 Yb1 C9 156.3(2) . 2_566 ?
C1 Yb1 C9 26.92(18) 2_566 2_566 ?
C1 C2 C3 107.6(6) . . ?
C1 C2 H2A 126.2 . . ?
C3 C2 H2A 126.2 . . ?
C9 N2 C10 111.6(6) . . ?
C9 N2 Yb1 111.6(5) . . ?
C10 N2 Yb1 136.8(5) . . ?
C8 C3 C2 135.4(7) . . ?
C8 C3 C4 119.2(7) . . ?
C2 C3 C4 105.3(5) . . ?
N1 C4 C5 129.3(6) . . ?
N1 C4 C3 110.4(6) . . ?
C5 C4 C3 120.3(6) . . ?
C6 C5 C4 118.2(7) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C5 C6 C7 122.0(8) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C3 119.6(7) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
N2 C9 C1 118.7(7) . . ?
N2 C9 H9 120.7 . . ?
C1 C9 H9 120.7 . . ?
C15 C10 C11 121.2(7) . . ?
C15 C10 N2 118.4(6) . . ?
C11 C10 N2 120.4(7) . . ?
C10 C11 C12 117.5(9) . . ?
C10 C11 C16 123.1(7) . . ?
C12 C11 C16 119.4(8) . . ?
C13 C12 C11 120.4(9) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 122.2(9) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 119.7(10) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 119.0(8) . . ?
C10 C15 C19 123.9(6) . . ?
C14 C15 C19 117.1(8) . . ?
C11 C16 C18 111.9(8) . . ?
C11 C16 C17 112.5(9) . . ?
C18 C16 C17 108.7(9) . . ?
C11 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C20 111.2(9) . . ?
C15 C19 C21 113.6(8) . . ?
C20 C19 C21 112.5(11) . . ?
C15 C19 H19 106.3 . . ?
C20 C19 H19 106.3 . . ?
C21 C19 H19 106.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 105.5(7) . . ?
O1 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
O1 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
C22 C23 C24 105.9(8) . . ?
C22 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C23 C24 C25 104.3(8) . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
C25 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
O1 C25 C24 104.2(7) . . ?
O1 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
O1 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?

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
C2 C1 N1 C4 0.0(8) . . . . ?
C9 C1 N1 C4 -178.9(7) . . . . ?
C2 C1 N1 Yb1 177.4(5) . . . . ?
C9 C1 N1 Yb1 -1.5(8) . . . . ?
C4 N1 Yb1 N1 -167(5) . . . 2_566 ?
C1 N1 Yb1 N1 16(5) . . . 2_566 ?
C4 N1 Yb1 O1 83.1(7) . . . . ?
C1 N1 Yb1 O1 -92.9(4) . . . . ?
C4 N1 Yb1 O1 -96.9(7) . . . 2_566 ?
C1 N1 Yb1 O1 87.1(4) . . . 2_566 ?
C4 N1 Yb1 N2 -6.3(7) . . . 2_566 ?
C1 N1 Yb1 N2 177.6(4) . . . 2_566 ?
C4 N1 Yb1 N2 173.7(7) . . . . ?
C1 N1 Yb1 N2 -2.4(4) . . . . ?
C4 N1 Yb1 C1 -3.9(9) . . . 2_566 ?
C1 N1 Yb1 C1 179.999(1) . . . 2_566 ?
C4 N1 Yb1 C9 -3.1(8) . . . 2_566 ?
C1 N1 Yb1 C9 -179.2(4) . . . 2_566 ?
C22 O1 Yb1 N1 -178.0(5) . . . 2_566 ?
C25 O1 Yb1 N1 3.5(6) . . . 2_566 ?
C22 O1 Yb1 N1 2.0(5) . . . . ?
C25 O1 Yb1 N1 -176.5(6) . . . . ?
C22 O1 Yb1 O1 -61(4) . . . 2_566 ?
C25 O1 Yb1 O1 121(4) . . . 2_566 ?
C22 O1 Yb1 N2 108.0(5) . . . 2_566 ?
C25 O1 Yb1 N2 -70.5(6) . . . 2_566 ?
C22 O1 Yb1 N2 -72.0(5) . . . . ?
C25 O1 Yb1 N2 109.5(6) . . . . ?
C22 O1 Yb1 C1 158.5(5) . . . 2_566 ?
C25 O1 Yb1 C1 -20.0(6) . . . 2_566 ?
C22 O1 Yb1 C9 131.6(5) . . . 2_566 ?
C25 O1 Yb1 C9 -46.9(6) . . . 2_566 ?
N1 C1 C2 C3 -0.4(9) . . . . ?
C9 C1 C2 C3 178.4(8) . . . . ?
N1 Yb1 N2 C9 -173.9(5) 2_566 . . . ?
N1 Yb1 N2 C9 6.1(5) . . . . ?
O1 Yb1 N2 C9 95.9(6) . . . . ?
O1 Yb1 N2 C9 -84.1(6) 2_566 . . . ?
N2 Yb1 N2 C9 160(11) 2_566 . . . ?
C1 Yb1 N2 C9 -175.2(5) 2_566 . . . ?
C9 Yb1 N2 C9 180.001(1) 2_566 . . . ?
N1 Yb1 N2 C10 2.8(7) 2_566 . . . ?
N1 Yb1 N2 C10 -177.2(7) . . . . ?
O1 Yb1 N2 C10 -87.4(7) . . . . ?
O1 Yb1 N2 C10 92.6(7) 2_566 . . . ?
N2 Yb1 N2 C10 -23(11) 2_566 . . . ?
C1 Yb1 N2 C10 1.6(8) 2_566 . . . ?
C9 Yb1 N2 C10 -3.3(10) 2_566 . . . ?
C1 C2 C3 C8 -177.6(9) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 N1 C4 C5 178.5(7) . . . . ?
Yb1 N1 C4 C5 2.2(11) . . . . ?
C1 N1 C4 C3 0.3(7) . . . . ?
Yb1 N1 C4 C3 -176.0(5) . . . . ?
C8 C3 C4 N1 178.0(7) . . . . ?
C2 C3 C4 N1 -0.6(8) . . . . ?
C8 C3 C4 C5 -0.4(10) . . . . ?
C2 C3 C4 C5 -178.9(6) . . . . ?
N1 C4 C5 C6 -177.5(7) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C4 C5 C6 C7 0.2(12) . . . . ?
C5 C6 C7 C8 -1.2(14) . . . . ?
C6 C7 C8 C3 1.3(14) . . . . ?
C2 C3 C8 C7 177.5(8) . . . . ?
C4 C3 C8 C7 -0.6(12) . . . . ?
C10 N2 C9 C1 173.3(7) . . . . ?
Yb1 N2 C9 C1 -9.1(10) . . . . ?
C2 C1 C9 N2 -171.1(8) . . . . ?
N1 C1 C9 N2 7.6(12) . . . . ?
C9 N2 C10 C15 -91.8(9) . . . . ?
Yb1 N2 C10 C15 91.5(8) . . . . ?
C9 N2 C10 C11 89.1(9) . . . . ?
Yb1 N2 C10 C11 -87.6(8) . . . . ?
C15 C10 C11 C12 1.5(12) . . . . ?
N2 C10 C11 C12 -179.5(8) . . . . ?
C15 C10 C11 C16 -179.7(7) . . . . ?
N2 C10 C11 C16 -0.7(11) . . . . ?
C10 C11 C12 C13 -0.7(14) . . . . ?
C16 C11 C12 C13 -179.6(10) . . . . ?
C11 C12 C13 C14 0.1(18) . . . . ?
C12 C13 C14 C15 -0.2(18) . . . . ?
C11 C10 C15 C14 -1.6(12) . . . . ?
N2 C10 C15 C14 179.3(8) . . . . ?
C11 C10 C15 C19 178.2(7) . . . . ?
N2 C10 C15 C19 -0.8(12) . . . . ?
C13 C14 C15 C10 0.9(14) . . . . ?
C13 C14 C15 C19 -178.9(10) . . . . ?
C10 C11 C16 C18 -104.0(10) . . . . ?
C12 C11 C16 C18 74.8(12) . . . . ?
C10 C11 C16 C17 133.3(8) . . . . ?
C12 C11 C16 C17 -47.9(11) . . . . ?
C10 C15 C19 C20 99.8(11) . . . . ?
C14 C15 C19 C20 -80.3(12) . . . . ?
C10 C15 C19 C21 -132.1(10) . . . . ?
C14 C15 C19 C21 47.8(12) . . . . ?
C25 O1 C22 C23 -6.3(10) . . . . ?
Yb1 O1 C22 C23 175.0(6) . . . . ?
O1 C22 C23 C24 22.9(11) . . . . ?
C22 C23 C24 C25 -30.2(12) . . . . ?
C22 O1 C25 C24 -12.3(10) . . . . ?
Yb1 O1 C25 C24 166.4(6) . . . . ?
C23 C24 C25 O1 25.8(11) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 249 81 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_110908a_0m
_database_code_depnum_ccdc_archive 'CCDC 1056938'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C36 H40 Eu N5 Si2'
_chemical_formula_weight         750.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.5496(8)
_cell_length_b                   12.7106(8)
_cell_length_c                   13.0429(8)
_cell_angle_alpha                91.9700(10)
_cell_angle_beta                 98.0050(10)
_cell_angle_gamma                116.3170(10)
_cell_volume                     1835.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5937
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_T_max  0.7032
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16050
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.60
_reflns_number_total             8309
_reflns_number_gt                6043
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0325P)²+0.5837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8309
_refine_ls_number_parameters     434
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0354(4) 0.0520(4) 0.3337(3) 0.0572(10) Uani 1 1 d . . .
C2 C 1.1569(4) 0.0967(4) 0.3673(3) 0.0667(12) Uani 1 1 d . . .
H2 H 1.1952 0.0675 0.4162 0.080 Uiso 1 1 calc R . .
C3 C 1.2127(4) 0.1953(4) 0.3134(3) 0.0598(10) Uani 1 1 d . . .
C4 C 1.3325(5) 0.2770(5) 0.3101(4) 0.0877(15) Uani 1 1 d . . .
H4 H 1.3966 0.2733 0.3524 0.105 Uiso 1 1 calc R . .
C5 C 1.3527(5) 0.3621(5) 0.2433(5) 0.0956(17) Uani 1 1 d . . .
H5 H 1.4318 0.4164 0.2410 0.115 Uiso 1 1 calc R . .
C6 C 1.2598(5) 0.3701(4) 0.1794(4) 0.0837(14) Uani 1 1 d . . .
H6 H 1.2775 0.4292 0.1352 0.100 Uiso 1 1 calc R . .
C7 C 1.1422(4) 0.2923(4) 0.1801(3) 0.0672(11) Uani 1 1 d . . .
H7 H 1.0798 0.2980 0.1370 0.081 Uiso 1 1 calc R . .
C8 C 1.1178(4) 0.2038(4) 0.2473(3) 0.0556(10) Uani 1 1 d . . .
C9 C 0.9412(4) -0.0473(4) 0.3648(3) 0.0612(11) Uani 1 1 d . . .
H9 H 0.9603 -0.0933 0.4107 0.073 Uiso 1 1 calc R . .
C10 C 0.7335(5) -0.1761(4) 0.3614(3) 0.0649(12) Uani 1 1 d . . .
C11 C 0.6280(5) -0.1698(4) 0.3698(4) 0.0833(14) Uani 1 1 d . . .
H11 H 0.6226 -0.1004 0.3583 0.100 Uiso 1 1 calc R . .
C12 C 0.5302(5) -0.2655(5) 0.3952(4) 0.1050(19) Uani 1 1 d . . .
H12 H 0.4598 -0.2602 0.4014 0.126 Uiso 1 1 calc R . .
C13 C 0.5375(7) -0.3673(6) 0.4111(5) 0.117(2) Uani 1 1 d . . .
H13 H 0.4718 -0.4318 0.4281 0.141 Uiso 1 1 calc R . .
C14 C 0.6406(7) -0.3754(5) 0.4022(5) 0.111(2) Uani 1 1 d . . .
H14 H 0.6440 -0.4458 0.4132 0.133 Uiso 1 1 calc R . .
C15 C 0.7415(5) -0.2802(4) 0.3770(4) 0.0848(15) Uani 1 1 d . . .
H15 H 0.8115 -0.2864 0.3708 0.102 Uiso 1 1 calc R . .
C16 C 0.8093(4) 0.0308(3) -0.0457(3) 0.0537(9) Uani 1 1 d . . .
C17 C 0.8157(4) 0.0691(4) -0.1421(3) 0.0743(13) Uani 1 1 d . . .
H17 H 0.8149 0.0278 -0.2027 0.089 Uiso 1 1 calc R . .
C18 C 0.8238(4) 0.1835(4) -0.1321(3) 0.0633(11) Uani 1 1 d . . .
C19 C 0.8233(4) 0.2077(3) -0.0263(3) 0.0545(10) Uani 1 1 d . . .
C20 C 0.8311(5) 0.3146(4) 0.0091(4) 0.0804(14) Uani 1 1 d . . .
H20 H 0.8306 0.3315 0.0789 0.097 Uiso 1 1 calc R . .
C21 C 0.8395(6) 0.3948(5) -0.0589(4) 0.1010(18) Uani 1 1 d . . .
H21 H 0.8467 0.4677 -0.0346 0.121 Uiso 1 1 calc R . .
C22 C 0.8377(6) 0.3712(5) -0.1644(4) 0.1018(19) Uani 1 1 d . . .
H22 H 0.8421 0.4274 -0.2095 0.122 Uiso 1 1 calc R . .
C23 C 0.8295(5) 0.2676(5) -0.2010(4) 0.0932(17) Uani 1 1 d . . .
H23 H 0.8277 0.2515 -0.2715 0.112 Uiso 1 1 calc R . .
C24 C 0.7911(4) -0.0833(3) -0.0197(3) 0.0560(10) Uani 1 1 d . . .
H24 H 0.7953 -0.1353 -0.0691 0.067 Uiso 1 1 calc R . .
C25 C 0.7530(4) -0.2316(3) 0.0910(3) 0.0606(11) Uani 1 1 d . . .
C26 C 0.8517(5) -0.2526(4) 0.1116(4) 0.0832(14) Uani 1 1 d . . .
H26 H 0.9289 -0.1922 0.1125 0.100 Uiso 1 1 calc R . .
C27 C 0.8355(7) -0.3641(6) 0.1311(5) 0.113(2) Uani 1 1 d . . .
H27 H 0.9024 -0.3781 0.1461 0.136 Uiso 1 1 calc R . .
C28 C 0.7259(8) -0.4520(5) 0.1290(5) 0.111(2) Uani 1 1 d . . .
H28 H 0.7170 -0.5272 0.1396 0.133 Uiso 1 1 calc R . .
C29 C 0.6269(6) -0.4333(5) 0.1116(4) 0.104(2) Uani 1 1 d . . .
H29 H 0.5509 -0.4949 0.1127 0.124 Uiso 1 1 calc R . .
C30 C 0.6395(5) -0.3201(4) 0.0917(4) 0.0853(15) Uani 1 1 d . . .
H30 H 0.5723 -0.3061 0.0794 0.102 Uiso 1 1 calc R . .
C31 C 0.5329(4) -0.0386(4) 0.1422(3) 0.0776(13) Uani 1 1 d . . .
H31A H 0.5790 -0.0160 0.0869 0.116 Uiso 1 1 calc R . .
H31B H 0.4484 -0.0730 0.1137 0.116 Uiso 1 1 calc R . .
H31C H 0.5500 -0.0953 0.1786 0.116 Uiso 1 1 calc R . .
C32 C 0.4776(5) 0.0443(5) 0.3381(4) 0.0927(16) Uani 1 1 d . . .
H32A H 0.5016 -0.0047 0.3800 0.139 Uiso 1 1 calc R . .
H32B H 0.3947 -0.0002 0.3056 0.139 Uiso 1 1 calc R . .
H32C H 0.4867 0.1114 0.3814 0.139 Uiso 1 1 calc R . .
C33 C 0.5326(4) 0.1980(5) 0.1588(4) 0.0919(16) Uani 1 1 d . . .
H33A H 0.5518 0.2680 0.2033 0.138 Uiso 1 1 calc R . .
H33B H 0.4476 0.1592 0.1318 0.138 Uiso 1 1 calc R . .
H33C H 0.5768 0.2190 0.1022 0.138 Uiso 1 1 calc R . .
C34 C 0.9230(17) 0.3961(17) 0.3275(18) 0.119(7) Uani 0.53(2) 1 d PDU A 1
H34A H 0.9662 0.3704 0.2859 0.179 Uiso 0.53(2) 1 calc PR A 1
H34B H 0.9786 0.4518 0.3845 0.179 Uiso 0.53(2) 1 calc PR A 1
H34C H 0.8829 0.4328 0.2855 0.179 Uiso 0.53(2) 1 calc PR A 1
C35 C 0.901(2) 0.2254(19) 0.4805(12) 0.117(7) Uani 0.53(2) 1 d PDU A 1
H35A H 0.8488 0.1548 0.5075 0.175 Uiso 0.53(2) 1 calc PR A 1
H35B H 0.9412 0.2884 0.5361 0.175 Uiso 0.53(2) 1 calc PR A 1
H35C H 0.9595 0.2119 0.4499 0.175 Uiso 0.53(2) 1 calc PR A 1
C36 C 0.7286(19) 0.326(2) 0.4543(19) 0.150(8) Uani 0.53(2) 1 d PDU A 1
H36A H 0.6771 0.3472 0.4069 0.226 Uiso 0.53(2) 1 calc PR A 1
H36B H 0.7865 0.3952 0.4994 0.226 Uiso 0.53(2) 1 calc PR A 1
H36C H 0.6808 0.2677 0.4952 0.226 Uiso 0.53(2) 1 calc PR A 1
C34' C 0.9595(14) 0.3634(19) 0.350(2) 0.118(7) Uani 0.47(2) 1 d PDU A 2
H34D H 1.0078 0.3220 0.3550 0.176 Uiso 0.47(2) 1 calc PR A 2
H34E H 0.9977 0.4327 0.3999 0.176 Uiso 0.47(2) 1 calc PR A 2
H34F H 0.9514 0.3861 0.2815 0.176 Uiso 0.47(2) 1 calc PR A 2
C35' C 0.820(3) 0.1994(19) 0.5013(12) 0.142(9) Uani 0.47(2) 1 d PDU A 2
H35D H 0.7408 0.1413 0.5093 0.213 Uiso 0.47(2) 1 calc PR A 2
H35E H 0.8523 0.2597 0.5593 0.213 Uiso 0.47(2) 1 calc PR A 2
H35F H 0.8716 0.1625 0.4989 0.213 Uiso 0.47(2) 1 calc PR A 2
C36' C 0.730(2) 0.360(2) 0.3966(18) 0.123(7) Uani 0.47(2) 1 d PDU A 2
H36D H 0.7095 0.3834 0.3305 0.184 Uiso 0.47(2) 1 calc PR A 2
H36E H 0.7818 0.4286 0.4442 0.184 Uiso 0.47(2) 1 calc PR A 2
H36F H 0.6572 0.3149 0.4238 0.184 Uiso 0.47(2) 1 calc PR A 2
Eu1 Eu 0.803405(19) 0.054255(18) 0.197676(15) 0.05089(8) Uani 1 1 d . . .
N1 N 1.0083(3) 0.1160(3) 0.2608(2) 0.0541(8) Uani 1 1 d . . .
N2 N 0.8294(3) -0.0756(3) 0.3310(2) 0.0572(8) Uani 1 1 d . . .
N3 N 0.8131(3) 0.1131(3) 0.0280(2) 0.0540(8) Uani 1 1 d . . .
N4 N 0.7688(3) -0.1161(3) 0.0708(3) 0.0542(8) Uani 1 1 d . . .
N5 N 0.7260(3) 0.1531(3) 0.2816(2) 0.0568(8) Uani 1 1 d . A .
Si1 Si 0.57467(12) 0.09579(12) 0.23543(10) 0.0667(3) Uani 1 1 d . . .
Si2 Si 0.80898(13) 0.26635(12) 0.37931(10) 0.0691(3) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.367(6) . ?
C1 N1 1.375(5) . ?
C1 C9 1.415(6) . ?
C2 C3 1.405(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(6) . ?
C3 C8 1.417(5) . ?
C4 C5 1.369(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(6) . ?
C7 H7 0.9300 . ?
C8 N1 1.373(5) . ?
C9 N2 1.288(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(7) . ?
C10 C15 1.390(6) . ?
C10 N2 1.429(5) . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.363(5) . ?
C16 N3 1.376(4) . ?
C16 C24 1.426(5) . ?
C17 C18 1.412(6) . ?
C17 H17 0.9300 . ?
C18 C23 1.404(6) . ?
C18 C19 1.405(5) . ?
C19 C20 1.377(5) . ?
C19 N3 1.382(5) . ?
C20 C21 1.352(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.340(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N4 1.292(5) . ?
C24 H24 0.9300 . ?
C25 C30 1.371(6) . ?
C25 C26 1.373(6) . ?
C25 N4 1.431(5) . ?
C26 C27 1.377(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.328(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.356(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.413(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 Si1 1.886(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 Si1 1.875(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 Si1 1.875(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 Si2 1.865(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 Si2 1.870(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 Si2 1.861(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34' Si2 1.842(12) . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35' Si2 1.846(11) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' Si2 1.882(11) . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
Eu1 N5 2.236(3) . ?
Eu1 N1 2.341(3) . ?
Eu1 N3 2.363(3) . ?
Eu1 N4 2.517(3) . ?
Eu1 N2 2.525(3) . ?
N5 Si1 1.711(3) . ?
N5 Si2 1.719(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 112.2(4) . . ?
C2 C1 C9 128.1(4) . . ?
N1 C1 C9 119.7(4) . . ?
C1 C2 C3 106.6(4) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C4 C3 C2 135.3(5) . . ?
C4 C3 C8 118.9(4) . . ?
C2 C3 C8 105.8(4) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 122.3(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N1 C8 C7 129.0(4) . . ?
N1 C8 C3 110.2(4) . . ?
C7 C8 C3 120.8(4) . . ?
N2 C9 C1 121.5(4) . . ?
N2 C9 H9 119.2 . . ?
C1 C9 H9 119.2 . . ?
C11 C10 C15 119.9(5) . . ?
C11 C10 N2 117.9(4) . . ?
C15 C10 N2 122.1(5) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.7(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.6(6) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C14 117.7(6) . . ?
C10 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C17 C16 N3 112.5(4) . . ?
C17 C16 C24 126.7(4) . . ?
N3 C16 C24 120.7(3) . . ?
C16 C17 C18 106.8(4) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
C23 C18 C19 119.6(4) . . ?
C23 C18 C17 135.0(4) . . ?
C19 C18 C17 105.4(4) . . ?
C20 C19 N3 129.3(4) . . ?
C20 C19 C18 119.6(4) . . ?
N3 C19 C18 111.0(3) . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.8(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 119.5(5) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
N4 C24 C16 121.5(3) . . ?
N4 C24 H24 119.3 . . ?
C16 C24 H24 119.3 . . ?
C30 C25 C26 120.3(4) . . ?
C30 C25 N4 119.8(4) . . ?
C26 C25 N4 119.9(4) . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.8(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.8(6) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 118.4(5) . . ?
C25 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
Si2 C34' H34D 109.5 . . ?
Si2 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
Si2 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
Si2 C35' H35D 109.5 . . ?
Si2 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
Si2 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
Si2 C36' H36D 109.5 . . ?
Si2 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
Si2 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
N5 Eu1 N1 113.03(11) . . ?
N5 Eu1 N3 107.59(11) . . ?
N1 Eu1 N3 100.43(11) . . ?
N5 Eu1 N4 148.59(11) . . ?
N1 Eu1 N4 97.92(10) . . ?
N3 Eu1 N4 70.09(10) . . ?
N5 Eu1 N2 102.36(11) . . ?
N1 Eu1 N2 69.35(11) . . ?
N3 Eu1 N2 149.95(11) . . ?
N4 Eu1 N2 83.08(10) . . ?
C8 N1 C1 105.2(3) . . ?
C8 N1 Eu1 138.1(3) . . ?
C1 N1 Eu1 116.7(3) . . ?
C9 N2 C10 122.0(4) . . ?
C9 N2 Eu1 112.6(3) . . ?
C10 N2 Eu1 125.2(3) . . ?
C16 N3 C19 104.4(3) . . ?
C16 N3 Eu1 114.7(2) . . ?
C19 N3 Eu1 140.9(2) . . ?
C24 N4 C25 117.9(3) . . ?
C24 N4 Eu1 111.8(2) . . ?
C25 N4 Eu1 128.9(2) . . ?
Si1 N5 Si2 126.71(19) . . ?
Si1 N5 Eu1 109.50(16) . . ?
Si2 N5 Eu1 123.76(17) . . ?
N5 Si1 C32 114.2(2) . . ?
N5 Si1 C33 113.4(2) . . ?
C32 Si1 C33 109.1(2) . . ?
N5 Si1 C31 106.81(18) . . ?
C32 Si1 C31 106.5(2) . . ?
C33 Si1 C31 106.3(2) . . ?
N5 Si2 C34' 111.7(9) . . ?
N5 Si2 C35' 107.5(7) . . ?
C34' Si2 C35' 111.5(7) . . ?
N5 Si2 C36 118.8(7) . . ?
C34' Si2 C36 120.9(12) . . ?
C35' Si2 C36 81.0(8) . . ?
N5 Si2 C34 110.7(8) . . ?
C34' Si2 C34 24.3(8) . . ?
C35' Si2 C34 131.0(9) . . ?
C36 Si2 C34 105.4(8) . . ?
N5 Si2 C35 111.9(6) . . ?
C34' Si2 C35 81.8(8) . . ?
C35' Si2 C35 31.3(7) . . ?
C36 Si2 C35 104.7(7) . . ?
C34 Si2 C35 104.2(7) . . ?
N5 Si2 C36' 110.4(7) . . ?
C34' Si2 C36' 107.7(8) . . ?
C35' Si2 C36' 108.0(7) . . ?
C36 Si2 C36' 27.1(8) . . ?
C34 Si2 C36' 86.2(10) . . ?
C35 Si2 C36' 128.8(7) . . ?

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
N1 C1 C2 C3 -0.1(5) . . . . ?
C9 C1 C2 C3 179.9(4) . . . . ?
C1 C2 C3 C4 -178.3(5) . . . . ?
C1 C2 C3 C8 -0.5(4) . . . . ?
C2 C3 C4 C5 177.9(5) . . . . ?
C8 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C6 C7 C8 N1 -179.3(4) . . . . ?
C6 C7 C8 C3 0.3(6) . . . . ?
C4 C3 C8 N1 179.2(4) . . . . ?
C2 C3 C8 N1 1.0(4) . . . . ?
C4 C3 C8 C7 -0.4(6) . . . . ?
C2 C3 C8 C7 -178.6(4) . . . . ?
C2 C1 C9 N2 175.8(4) . . . . ?
N1 C1 C9 N2 -4.2(6) . . . . ?
C15 C10 C11 C12 1.0(7) . . . . ?
N2 C10 C11 C12 177.7(4) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C11 C12 C13 C14 0.1(10) . . . . ?
C12 C13 C14 C15 0.1(10) . . . . ?
C11 C10 C15 C14 -0.8(7) . . . . ?
N2 C10 C15 C14 -177.3(4) . . . . ?
C13 C14 C15 C10 0.2(9) . . . . ?
N3 C16 C17 C18 -0.2(5) . . . . ?
C24 C16 C17 C18 175.0(4) . . . . ?
C16 C17 C18 C23 -178.0(6) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C23 C18 C19 C20 -1.3(7) . . . . ?
C17 C18 C19 C20 179.6(4) . . . . ?
C23 C18 C19 N3 177.9(4) . . . . ?
C17 C18 C19 N3 -1.1(5) . . . . ?
N3 C19 C20 C21 -179.4(5) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C19 C20 C21 C22 1.6(9) . . . . ?
C20 C21 C22 C23 -1.2(10) . . . . ?
C21 C22 C23 C18 -0.4(10) . . . . ?
C19 C18 C23 C22 1.7(8) . . . . ?
C17 C18 C23 C22 -179.6(6) . . . . ?
C17 C16 C24 N4 -169.7(4) . . . . ?
N3 C16 C24 N4 5.2(6) . . . . ?
C30 C25 C26 C27 1.2(8) . . . . ?
N4 C25 C26 C27 179.9(5) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C26 C27 C28 C29 -2.6(10) . . . . ?
C27 C28 C29 C30 2.3(10) . . . . ?
C26 C25 C30 C29 -1.5(7) . . . . ?
N4 C25 C30 C29 179.8(4) . . . . ?
C28 C29 C30 C25 -0.2(8) . . . . ?
C7 C8 N1 C1 178.5(4) . . . . ?
C3 C8 N1 C1 -1.1(4) . . . . ?
C7 C8 N1 Eu1 -2.4(6) . . . . ?
C3 C8 N1 Eu1 178.0(3) . . . . ?
C2 C1 N1 C8 0.7(4) . . . . ?
C9 C1 N1 C8 -179.3(3) . . . . ?
C2 C1 N1 Eu1 -178.6(3) . . . . ?
C9 C1 N1 Eu1 1.4(5) . . . . ?
N5 Eu1 N1 C8 -83.4(4) . . . . ?
N3 Eu1 N1 C8 30.9(4) . . . . ?
N4 Eu1 N1 C8 102.0(4) . . . . ?
N2 Eu1 N1 C8 -178.5(4) . . . . ?
N5 Eu1 N1 C1 95.6(3) . . . . ?
N3 Eu1 N1 C1 -150.1(3) . . . . ?
N4 Eu1 N1 C1 -79.0(3) . . . . ?
N2 Eu1 N1 C1 0.5(2) . . . . ?
C1 C9 N2 C10 179.6(4) . . . . ?
C1 C9 N2 Eu1 4.4(5) . . . . ?
C11 C10 N2 C9 147.2(4) . . . . ?
C15 C10 N2 C9 -36.2(6) . . . . ?
C11 C10 N2 Eu1 -38.2(5) . . . . ?
C15 C10 N2 Eu1 138.4(4) . . . . ?
N5 Eu1 N2 C9 -112.7(3) . . . . ?
N1 Eu1 N2 C9 -2.5(3) . . . . ?
N3 Eu1 N2 C9 72.1(3) . . . . ?
N4 Eu1 N2 C9 98.7(3) . . . . ?
N5 Eu1 N2 C10 72.2(3) . . . . ?
N1 Eu1 N2 C10 -177.6(3) . . . . ?
N3 Eu1 N2 C10 -103.0(3) . . . . ?
N4 Eu1 N2 C10 -76.4(3) . . . . ?
C17 C16 N3 C19 -0.5(5) . . . . ?
C24 C16 N3 C19 -176.0(4) . . . . ?
C17 C16 N3 Eu1 -179.7(3) . . . . ?
C24 C16 N3 Eu1 4.8(5) . . . . ?
C20 C19 N3 C16 -179.8(5) . . . . ?
C18 C19 N3 C16 1.0(5) . . . . ?
C20 C19 N3 Eu1 -0.9(8) . . . . ?
C18 C19 N3 Eu1 179.9(3) . . . . ?
N5 Eu1 N3 C16 -154.0(3) . . . . ?
N1 Eu1 N3 C16 87.6(3) . . . . ?
N4 Eu1 N3 C16 -7.2(3) . . . . ?
N2 Eu1 N3 C16 21.0(4) . . . . ?
N5 Eu1 N3 C19 27.1(4) . . . . ?
N1 Eu1 N3 C19 -91.3(4) . . . . ?
N4 Eu1 N3 C19 174.0(4) . . . . ?
N2 Eu1 N3 C19 -157.9(4) . . . . ?
C16 C24 N4 C25 -179.3(4) . . . . ?
C16 C24 N4 Eu1 -11.3(5) . . . . ?
C30 C25 N4 C24 -104.7(5) . . . . ?
C26 C25 N4 C24 76.7(5) . . . . ?
C30 C25 N4 Eu1 89.7(4) . . . . ?
C26 C25 N4 Eu1 -89.0(5) . . . . ?
N5 Eu1 N4 C24 101.0(3) . . . . ?
N1 Eu1 N4 C24 -88.6(3) . . . . ?
N3 Eu1 N4 C24 9.6(3) . . . . ?
N2 Eu1 N4 C24 -156.6(3) . . . . ?
N5 Eu1 N4 C25 -92.7(4) . . . . ?
N1 Eu1 N4 C25 77.7(3) . . . . ?
N3 Eu1 N4 C25 176.0(4) . . . . ?
N2 Eu1 N4 C25 9.8(3) . . . . ?
N1 Eu1 N5 Si1 -176.32(14) . . . . ?
N3 Eu1 N5 Si1 73.73(18) . . . . ?
N4 Eu1 N5 Si1 -6.7(3) . . . . ?
N2 Eu1 N5 Si1 -103.73(17) . . . . ?
N1 Eu1 N5 Si2 2.2(2) . . . . ?
N3 Eu1 N5 Si2 -107.8(2) . . . . ?
N4 Eu1 N5 Si2 171.77(16) . . . . ?
N2 Eu1 N5 Si2 74.7(2) . . . . ?
Si2 N5 Si1 C32 -55.0(3) . . . . ?
Eu1 N5 Si1 C32 123.4(2) . . . . ?
Si2 N5 Si1 C33 70.8(3) . . . . ?
Eu1 N5 Si1 C33 -110.8(2) . . . . ?
Si2 N5 Si1 C31 -172.5(2) . . . . ?
Eu1 N5 Si1 C31 6.0(2) . . . . ?
Si1 N5 Si2 C34' -141.6(9) . . . . ?
Eu1 N5 Si2 C34' 40.2(10) . . . . ?
Si1 N5 Si2 C35' 95.8(11) . . . . ?
Eu1 N5 Si2 C35' -82.4(11) . . . . ?
Si1 N5 Si2 C36 6.6(11) . . . . ?
Eu1 N5 Si2 C36 -171.6(10) . . . . ?
Si1 N5 Si2 C34 -115.5(9) . . . . ?
Eu1 N5 Si2 C34 66.3(9) . . . . ?
Si1 N5 Si2 C35 128.7(9) . . . . ?
Eu1 N5 Si2 C35 -49.5(9) . . . . ?
Si1 N5 Si2 C36' -21.8(10) . . . . ?
Eu1 N5 Si2 C36' 160.0(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_111010b
_database_code_depnum_ccdc_archive 'CCDC 1056939'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C25 H51 Eu N4 Si4'
_chemical_formula_weight         672.02

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   18.2694(9)
_cell_length_b                   11.7290(6)
_cell_length_c                   17.2018(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6700(10)
_cell_angle_gamma                90.00
_cell_volume                     3492.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_T_max  0.6208
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29837
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.57
_reflns_number_total             8056
_reflns_number_gt                6063
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0316P)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_number_reflns         8056
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.05855(17) 0.5156(2) 0.14901(19) 0.0479(7) Uani 1 1 d . . .
C2 C -0.00554(18) 0.4692(2) 0.0925(2) 0.0580(8) Uani 1 1 d . . .
H2 H -0.0513 0.5069 0.0652 0.070 Uiso 1 1 calc R . .
C3 C 0.01106(17) 0.3547(2) 0.08379(18) 0.0515(7) Uani 1 1 d . . .
C4 C 0.08713(17) 0.3369(2) 0.13826(17) 0.0462(7) Uani 1 1 d . . .
C5 C 0.12113(19) 0.2292(2) 0.1456(2) 0.0634(9) Uani 1 1 d . . .
H5 H 0.1704 0.2164 0.1821 0.076 Uiso 1 1 calc R . .
C6 C 0.0799(2) 0.1419(3) 0.0972(2) 0.0723(10) Uani 1 1 d . . .
H6 H 0.1021 0.0700 0.1005 0.087 Uiso 1 1 calc R . .
C7 C 0.0058(2) 0.1599(3) 0.0437(2) 0.0708(10) Uani 1 1 d . . .
H7 H -0.0208 0.0992 0.0124 0.085 Uiso 1 1 calc R . .
C8 C -0.02883(19) 0.2632(3) 0.0358(2) 0.0672(9) Uani 1 1 d . . .
H8 H -0.0783 0.2736 -0.0009 0.081 Uiso 1 1 calc R . .
C9 C 0.06862(18) 0.6312(2) 0.17632(18) 0.0518(7) Uani 1 1 d . . .
H9 H 0.0278 0.6818 0.1553 0.062 Uiso 1 1 calc R . .
C10 C 0.13783(19) 0.7931(2) 0.2499(2) 0.0606(9) Uani 1 1 d . . .
C11 C 0.0606(2) 0.8558(3) 0.2281(3) 0.0983(14) Uani 1 1 d . . .
H11A H 0.0283 0.8200 0.2553 0.147 Uiso 1 1 calc R . .
H11B H 0.0356 0.8530 0.1698 0.147 Uiso 1 1 calc R . .
H11C H 0.0694 0.9339 0.2454 0.147 Uiso 1 1 calc R . .
C12 C 0.1849(2) 0.8465(3) 0.2003(3) 0.0934(13) Uani 1 1 d . . .
H12A H 0.1944 0.9253 0.2152 0.140 Uiso 1 1 calc R . .
H12B H 0.1566 0.8408 0.1429 0.140 Uiso 1 1 calc R . .
H12C H 0.2332 0.8070 0.2117 0.140 Uiso 1 1 calc R . .
C13 C 0.1800(3) 0.8026(3) 0.3397(2) 0.1080(16) Uani 1 1 d . . .
H13A H 0.1526 0.7609 0.3697 0.162 Uiso 1 1 calc R . .
H13B H 0.1835 0.8813 0.3557 0.162 Uiso 1 1 calc R . .
H13C H 0.2310 0.7716 0.3514 0.162 Uiso 1 1 calc R . .
C14 C 0.1608(3) 0.4927(3) 0.4051(3) 0.0878(13) Uani 1 1 d . . .
H14A H 0.1956 0.5562 0.4141 0.132 Uiso 1 1 calc R . .
H14B H 0.1326 0.4957 0.4435 0.132 Uiso 1 1 calc R . .
H14C H 0.1252 0.4959 0.3502 0.132 Uiso 1 1 calc R . .
C15 C 0.1459(2) 0.2382(3) 0.4028(3) 0.1016(14) Uani 1 1 d . . .
H15A H 0.1147 0.2362 0.3460 0.152 Uiso 1 1 calc R . .
H15B H 0.1134 0.2504 0.4362 0.152 Uiso 1 1 calc R . .
H15C H 0.1728 0.1671 0.4175 0.152 Uiso 1 1 calc R . .
C16 C 0.2797(2) 0.3545(4) 0.5296(2) 0.1117(17) Uani 1 1 d . . .
H16A H 0.3097 0.2857 0.5405 0.168 Uiso 1 1 calc R . .
H16B H 0.2478 0.3577 0.5644 0.168 Uiso 1 1 calc R . .
H16C H 0.3136 0.4192 0.5404 0.168 Uiso 1 1 calc R . .
C17 C 0.2999(3) 0.1084(3) 0.3475(3) 0.1092(15) Uani 1 1 d . . .
H17A H 0.2939 0.0931 0.4000 0.164 Uiso 1 1 calc R . .
H17B H 0.3372 0.0568 0.3385 0.164 Uiso 1 1 calc R . .
H17C H 0.2512 0.0984 0.3052 0.164 Uiso 1 1 calc R . .
C18 C 0.3538(2) 0.2787(3) 0.2472(2) 0.0891(12) Uani 1 1 d . . .
H18A H 0.3061 0.2766 0.2025 0.134 Uiso 1 1 calc R . .
H18B H 0.3871 0.2188 0.2405 0.134 Uiso 1 1 calc R . .
H18C H 0.3785 0.3510 0.2477 0.134 Uiso 1 1 calc R . .
C19 C 0.4274(2) 0.2696(4) 0.4309(3) 0.0991(14) Uani 1 1 d . . .
H19A H 0.4468 0.3460 0.4336 0.149 Uiso 1 1 calc R . .
H19B H 0.4641 0.2175 0.4213 0.149 Uiso 1 1 calc R . .
H19C H 0.4192 0.2509 0.4818 0.149 Uiso 1 1 calc R . .
C20 C 0.3776(2) 0.6142(4) 0.4065(2) 0.0876(12) Uani 1 1 d . . .
H20A H 0.3344 0.6616 0.4052 0.131 Uiso 1 1 calc R . .
H20B H 0.4210 0.6336 0.4534 0.131 Uiso 1 1 calc R . .
H20C H 0.3642 0.5356 0.4100 0.131 Uiso 1 1 calc R . .
C21 C 0.4960(2) 0.5590(4) 0.3253(3) 0.1035(14) Uani 1 1 d . . .
H21A H 0.4879 0.4791 0.3316 0.155 Uiso 1 1 calc R . .
H21B H 0.5344 0.5870 0.3738 0.155 Uiso 1 1 calc R . .
H21C H 0.5131 0.5705 0.2787 0.155 Uiso 1 1 calc R . .
C22 C 0.4241(3) 0.7925(3) 0.3058(3) 0.1290(19) Uani 1 1 d . . .
H22A H 0.4373 0.8086 0.2572 0.193 Uiso 1 1 calc R . .
H22B H 0.4664 0.8133 0.3533 0.193 Uiso 1 1 calc R . .
H22C H 0.3790 0.8355 0.3048 0.193 Uiso 1 1 calc R . .
C23 C 0.4008(3) 0.5188(4) 0.1038(3) 0.1176(19) Uani 1 1 d . . .
H23A H 0.4490 0.5564 0.1305 0.176 Uiso 1 1 calc R . .
H23B H 0.3912 0.5188 0.0455 0.176 Uiso 1 1 calc R . .
H23C H 0.4033 0.4416 0.1231 0.176 Uiso 1 1 calc R . .
C24 C 0.3203(4) 0.7411(4) 0.0859(3) 0.146(2) Uani 1 1 d . . .
H24A H 0.2736 0.7789 0.0857 0.219 Uiso 1 1 calc R . .
H24B H 0.3224 0.7372 0.0310 0.219 Uiso 1 1 calc R . .
H24C H 0.3640 0.7830 0.1198 0.219 Uiso 1 1 calc R . .
C25 C 0.2287(3) 0.5274(4) 0.0664(2) 0.1009(15) Uani 1 1 d . . .
H25A H 0.2292 0.4483 0.0810 0.151 Uiso 1 1 calc R . .
H25B H 0.2224 0.5339 0.0090 0.151 Uiso 1 1 calc R . .
H25C H 0.1867 0.5653 0.0778 0.151 Uiso 1 1 calc R . .
Eu1 Eu 0.232998(8) 0.510446(11) 0.267899(9) 0.04359(6) Uani 1 1 d . . .
N1 N 0.11681(13) 0.43663(19) 0.17860(14) 0.0474(6) Uani 1 1 d . . .
N2 N 0.13091(14) 0.66881(18) 0.22825(14) 0.0478(6) Uani 1 1 d . . .
N3 N 0.26743(13) 0.35799(18) 0.35112(14) 0.0486(6) Uani 1 1 d . . .
N4 N 0.32837(14) 0.58920(19) 0.22904(14) 0.0512(6) Uani 1 1 d . . .
Si1 Si 0.21707(5) 0.35641(8) 0.41950(6) 0.0612(2) Uani 1 1 d . . .
Si2 Si 0.33387(5) 0.25861(7) 0.34537(6) 0.0617(2) Uani 1 1 d . . .
Si3 Si 0.40366(6) 0.63724(8) 0.30978(7) 0.0682(3) Uani 1 1 d . . .
Si4 Si 0.32186(6) 0.59489(9) 0.12736(6) 0.0697(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
C1 C2 1.372(4) . ?
C1 N1 1.379(3) . ?
C1 C9 1.428(4) . ?
C1 Eu1 3.189(3) . ?
C2 C3 1.396(4) . ?
C2 H2 0.9300 . ?
C3 C8 1.406(4) . ?
C3 C4 1.421(4) . ?
C4 N1 1.380(3) . ?
C4 C5 1.396(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.354(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N2 1.279(3) . ?
C9 Eu1 3.237(3) . ?
C9 H9 0.9300 . ?
C10 C13 1.493(5) . ?
C10 N2 1.500(3) . ?
C10 C12 1.526(5) . ?
C10 C11 1.528(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 Si1 1.874(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 Si1 1.859(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 Si1 1.874(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 Si2 1.872(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 Si2 1.854(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 Si2 1.868(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 Si3 1.891(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 Si3 1.863(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si3 1.864(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si4 1.849(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 Si4 1.854(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 Si4 1.865(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
Eu1 N3 2.251(2) . ?
Eu1 N4 2.254(2) . ?
Eu1 N1 2.351(2) . ?
Eu1 N2 2.565(2) . ?
Eu1 Si3 3.3187(9) . ?
Eu1 Si4 3.4603(10) . ?
N3 Si2 1.708(2) . ?
N3 Si1 1.710(3) . ?
N4 Si3 1.707(2) . ?
N4 Si4 1.716(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 112.2(2) . . ?
C2 C1 C9 126.9(3) . . ?
N1 C1 C9 120.9(3) . . ?
C2 C1 Eu1 153.9(2) . . ?
N1 C1 Eu1 41.92(13) . . ?
C9 C1 Eu1 79.04(17) . . ?
C1 C2 C3 107.0(3) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C2 C3 C8 135.0(3) . . ?
C2 C3 C4 105.7(2) . . ?
C8 C3 C4 119.3(3) . . ?
N1 C4 C5 129.1(3) . . ?
N1 C4 C3 110.6(2) . . ?
C5 C4 C3 120.3(3) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C3 119.1(3) . . ?
C7 C8 H8 120.4 . . ?
C3 C8 H8 120.4 . . ?
N2 C9 C1 123.3(3) . . ?
N2 C9 Eu1 48.05(14) . . ?
C1 C9 Eu1 75.29(17) . . ?
N2 C9 H9 118.4 . . ?
C1 C9 H9 118.4 . . ?
Eu1 C9 H9 166.2 . . ?
C13 C10 N2 107.7(3) . . ?
C13 C10 C12 110.5(3) . . ?
N2 C10 C12 106.1(3) . . ?
C13 C10 C11 110.4(3) . . ?
N2 C10 C11 114.2(3) . . ?
C12 C10 C11 107.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 Eu1 N4 115.40(9) . . ?
N3 Eu1 N1 97.65(8) . . ?
N4 Eu1 N1 125.38(8) . . ?
N3 Eu1 N2 140.88(8) . . ?
N4 Eu1 N2 100.93(8) . . ?
N1 Eu1 N2 70.45(7) . . ?
N3 Eu1 C1 116.19(7) . . ?
N4 Eu1 C1 120.71(8) . . ?
N1 Eu1 C1 23.08(7) . . ?
N2 Eu1 C1 47.43(7) . . ?
N3 Eu1 C9 133.16(8) . . ?
N4 Eu1 C9 111.17(8) . . ?
N1 Eu1 C9 48.73(7) . . ?
N2 Eu1 C9 21.77(7) . . ?
C1 Eu1 C9 25.67(6) . . ?
N3 Eu1 Si3 99.56(6) . . ?
N4 Eu1 Si3 28.25(6) . . ?
N1 Eu1 Si3 153.61(6) . . ?
N2 Eu1 Si3 106.61(5) . . ?
C1 Eu1 Si3 143.83(5) . . ?
C9 Eu1 Si3 124.77(5) . . ?
N3 Eu1 Si4 125.00(6) . . ?
N4 Eu1 Si4 25.24(6) . . ?
N1 Eu1 Si4 100.15(6) . . ?
N2 Eu1 Si4 94.06(5) . . ?
C1 Eu1 Si4 98.20(6) . . ?
C9 Eu1 Si4 95.99(6) . . ?
Si3 Eu1 Si4 53.49(3) . . ?
C4 N1 C1 104.5(2) . . ?
C4 N1 Eu1 140.20(19) . . ?
C1 N1 Eu1 115.00(17) . . ?
C9 N2 C10 119.6(2) . . ?
C9 N2 Eu1 110.18(17) . . ?
C10 N2 Eu1 129.90(18) . . ?
Si2 N3 Si1 125.53(14) . . ?
Si2 N3 Eu1 124.36(13) . . ?
Si1 N3 Eu1 110.11(11) . . ?
Si3 N4 Si4 126.25(14) . . ?
Si3 N4 Eu1 113.07(12) . . ?
Si4 N4 Eu1 120.68(12) . . ?
N3 Si1 C15 113.94(17) . . ?
N3 Si1 C16 114.01(15) . . ?
C15 Si1 C16 108.5(2) . . ?
N3 Si1 C14 107.05(15) . . ?
C15 Si1 C14 106.7(2) . . ?
C16 Si1 C14 106.0(2) . . ?
N3 Si2 C18 108.46(15) . . ?
N3 Si2 C19 113.25(15) . . ?
C18 Si2 C19 108.20(19) . . ?
N3 Si2 C17 113.24(16) . . ?
C18 Si2 C17 107.5(2) . . ?
C19 Si2 C17 105.95(19) . . ?
N4 Si3 C21 114.25(17) . . ?
N4 Si3 C22 114.26(18) . . ?
C21 Si3 C22 107.7(2) . . ?
N4 Si3 C20 107.73(14) . . ?
C21 Si3 C20 105.9(2) . . ?
C22 Si3 C20 106.4(2) . . ?
N4 Si3 Eu1 38.68(8) . . ?
C21 Si3 Eu1 123.70(15) . . ?
C22 Si3 Eu1 127.93(16) . . ?
C20 Si3 Eu1 69.10(11) . . ?
N4 Si4 C23 113.62(19) . . ?
N4 Si4 C24 114.53(19) . . ?
C23 Si4 C24 106.2(2) . . ?
N4 Si4 C25 108.05(16) . . ?
C23 Si4 C25 107.9(2) . . ?
C24 Si4 C25 106.1(2) . . ?
N4 Si4 Eu1 34.08(8) . . ?
C23 Si4 Eu1 126.07(16) . . ?
C24 Si4 Eu1 125.47(17) . . ?
C25 Si4 Eu1 73.97(14) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.441
_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_110621c_0m
_database_code_depnum_ccdc_archive 'CCDC 1056941'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C35 H58 Er N3 O2 Si2'
_chemical_formula_weight         776.28

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'
Er Er -0.2586 4.9576 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.571(4)
_cell_length_b                   32.187(11)
_cell_length_c                   12.964(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.23(2)
_cell_angle_gamma                90.00
_cell_volume                     3811(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9299
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1604
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_T_max  0.6566
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23852
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6531
_reflns_number_gt                6013
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0402P)²+135.1248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6531
_refine_ls_number_parameters     398
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2450
_refine_ls_wR_factor_gt          0.2421
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.093
_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
C1 C 0.6958(16) 0.0896(5) 0.8060(13) 0.046(4) Uani 1 1 d . . .
C2 C 0.6367(19) 0.0779(6) 0.8731(14) 0.057(4) Uani 1 1 d . . .
H2A H 0.5542 0.0612 0.8466 0.068 Uiso 1 1 calc R . .
C3 C 0.7173(19) 0.0943(5) 0.9871(14) 0.055(4) Uani 1 1 d . . .
C4 C 0.714(2) 0.0926(8) 1.0918(18) 0.083(6) Uani 1 1 d . . .
H4 H 0.6408 0.0776 1.0951 0.100 Uiso 1 1 calc R . .
C5 C 0.818(3) 0.1128(9) 1.1904(19) 0.095(8) Uani 1 1 d . . .
H5 H 0.8144 0.1113 1.2605 0.114 Uiso 1 1 calc R . .
C6 C 0.929(3) 0.1354(10) 1.1896(18) 0.111(10) Uani 1 1 d . . .
H6 H 0.9976 0.1494 1.2576 0.133 Uiso 1 1 calc R . .
C7 C 0.935(3) 0.1366(10) 1.087(2) 0.118(10) Uani 1 1 d . . .
H7 H 1.0106 0.1510 1.0860 0.141 Uiso 1 1 calc R . .
C8 C 0.830(2) 0.1166(6) 0.9855(14) 0.067(5) Uani 1 1 d . . .
C9 C 0.6381(17) 0.0793(6) 0.6754(13) 0.055(4) Uani 1 1 d . . .
H9A H 0.6168 0.0498 0.6631 0.066 Uiso 1 1 calc R . .
H9B H 0.5473 0.0942 0.6267 0.066 Uiso 1 1 calc R . .
C10 C 0.6949(15) 0.0709(4) 0.5235(12) 0.039(3) Uani 1 1 d . . .
C11 C 0.7310(16) 0.0300(5) 0.5162(14) 0.045(3) Uani 1 1 d . . .
C12 C 0.6866(19) 0.0121(6) 0.4064(15) 0.059(4) Uani 1 1 d . . .
H12 H 0.7136 -0.0151 0.4027 0.070 Uiso 1 1 calc R . .
C13 C 0.604(2) 0.0337(6) 0.3035(15) 0.064(5) Uani 1 1 d . . .
H13 H 0.5751 0.0214 0.2300 0.077 Uiso 1 1 calc R . .
C14 C 0.564(2) 0.0735(6) 0.3093(14) 0.065(5) Uani 1 1 d . . .
H14 H 0.5082 0.0882 0.2387 0.077 Uiso 1 1 calc R . .
C15 C 0.6038(17) 0.0929(5) 0.4165(13) 0.047(4) Uani 1 1 d . . .
C16 C 0.8249(18) 0.0042(5) 0.6274(15) 0.053(4) Uani 1 1 d . . .
H16 H 0.8547 0.0221 0.6970 0.064 Uiso 1 1 calc R . .
C17 C 0.962(2) -0.0120(7) 0.633(2) 0.086(6) Uani 1 1 d . . .
H17A H 0.9357 -0.0293 0.5646 0.128 Uiso 1 1 calc R . .
H17B H 1.0171 -0.0280 0.7044 0.128 Uiso 1 1 calc R . .
H17C H 1.0200 0.0109 0.6329 0.128 Uiso 1 1 calc R . .
C18 C 0.736(3) -0.0320(7) 0.636(2) 0.112(9) Uani 1 1 d . . .
H18A H 0.6474 -0.0216 0.6292 0.168 Uiso 1 1 calc R . .
H18B H 0.7931 -0.0457 0.7117 0.168 Uiso 1 1 calc R . .
H18C H 0.7135 -0.0514 0.5728 0.168 Uiso 1 1 calc R . .
C19 C 0.552(2) 0.1368(5) 0.4154(17) 0.067(5) Uani 1 1 d . . .
H19 H 0.6007 0.1464 0.4984 0.081 Uiso 1 1 calc R . .
C20 C 0.388(3) 0.1387(7) 0.368(3) 0.108(9) Uani 1 1 d . . .
H20A H 0.3366 0.1299 0.2857 0.162 Uiso 1 1 calc R . .
H20B H 0.3604 0.1667 0.3730 0.162 Uiso 1 1 calc R . .
H20C H 0.3634 0.1207 0.4139 0.162 Uiso 1 1 calc R . .
C21 C 0.590(3) 0.1668(7) 0.348(3) 0.112(9) Uani 1 1 d . . .
H21A H 0.6918 0.1638 0.3718 0.168 Uiso 1 1 calc R . .
H21B H 0.5722 0.1946 0.3639 0.168 Uiso 1 1 calc R . .
H21C H 0.5311 0.1613 0.2638 0.168 Uiso 1 1 calc R . .
C22 C 1.033(3) 0.2002(8) 0.517(3) 0.120(9) Uani 1 1 d U . .
H22A H 1.0105 0.2221 0.5553 0.180 Uiso 1 1 calc R . .
H22B H 0.9442 0.1915 0.4465 0.180 Uiso 1 1 calc R . .
H22C H 1.1010 0.2101 0.4942 0.180 Uiso 1 1 calc R . .
C23 C 1.303(2) 0.1507(9) 0.644(2) 0.107(6) Uani 1 1 d U . .
H23A H 1.3634 0.1726 0.6959 0.161 Uiso 1 1 calc R . .
H23B H 1.2987 0.1529 0.5687 0.161 Uiso 1 1 calc R . .
H23C H 1.3449 0.1243 0.6800 0.161 Uiso 1 1 calc R . .
C24 C 1.008(3) 0.1088(7) 0.541(2) 0.096(7) Uani 1 1 d U . .
H24A H 1.0290 0.0864 0.5961 0.144 Uiso 1 1 calc R . .
H24B H 1.0341 0.1006 0.4826 0.144 Uiso 1 1 calc R . .
H24C H 0.9054 0.1152 0.5012 0.144 Uiso 1 1 calc R . .
C25 C 1.413(2) 0.1681(9) 0.947(3) 0.132(11) Uani 1 1 d U . .
H25A H 1.4123 0.1401 0.9728 0.197 Uiso 1 1 calc R . .
H25B H 1.4721 0.1852 1.0152 0.197 Uiso 1 1 calc R . .
H25C H 1.4519 0.1683 0.8944 0.197 Uiso 1 1 calc R . .
C26 C 1.236(3) 0.2442(7) 0.837(2) 0.108(8) Uani 1 1 d U . .
H26A H 1.2791 0.2467 0.7869 0.162 Uiso 1 1 calc R . .
H26B H 1.2960 0.2586 0.9105 0.162 Uiso 1 1 calc R . .
H26C H 1.1399 0.2562 0.7965 0.162 Uiso 1 1 calc R . .
C27 C 1.159(3) 0.1859(7) 0.9798(18) 0.093(6) Uani 1 1 d U . .
H27A H 1.0562 0.1917 0.9405 0.140 Uiso 1 1 calc R . .
H27B H 1.2115 0.2060 1.0415 0.140 Uiso 1 1 calc R . .
H27C H 1.1773 0.1586 1.0144 0.140 Uiso 1 1 calc R . .
C28 C 1.222(3) 0.0644(8) 0.878(3) 0.109(6) Uani 1 1 d U . .
H28A H 1.2877 0.0879 0.8996 0.131 Uiso 1 1 calc R . .
H28B H 1.1966 0.0553 0.7986 0.131 Uiso 1 1 calc R . .
C29 C 1.293(3) 0.0309(9) 0.963(3) 0.124(7) Uani 1 1 d U . .
H29A H 1.3038 0.0067 0.9237 0.149 Uiso 1 1 calc R . .
H29B H 1.3885 0.0394 1.0263 0.149 Uiso 1 1 calc R . .
C30 C 1.199(3) 0.0213(9) 1.011(3) 0.131(7) Uani 1 1 d U . .
H30A H 1.1650 -0.0072 0.9922 0.157 Uiso 1 1 calc R . .
H30B H 1.2532 0.0243 1.0972 0.157 Uiso 1 1 calc R . .
C31 C 1.079(3) 0.0485(8) 0.961(2) 0.112(6) Uani 1 1 d U . .
H31A H 1.0773 0.0644 1.0239 0.134 Uiso 1 1 calc R . .
H31B H 0.9889 0.0329 0.9191 0.134 Uiso 1 1 calc R . .
C32 C 0.821(3) 0.2279(8) 0.680(3) 0.121(6) Uani 1 1 d U . .
H32A H 0.9167 0.2392 0.7356 0.146 Uiso 1 1 calc R . .
H32B H 0.8163 0.2227 0.6049 0.146 Uiso 1 1 calc R . .
C33 C 0.713(3) 0.2565(9) 0.664(3) 0.146(8) Uani 1 1 d U . .
H33A H 0.7569 0.2805 0.7148 0.176 Uiso 1 1 calc R . .
H33B H 0.6604 0.2658 0.5814 0.176 Uiso 1 1 calc R . .
C34 C 0.619(3) 0.2369(9) 0.692(3) 0.141(8) Uani 1 1 d U . .
H34A H 0.5236 0.2335 0.6205 0.170 Uiso 1 1 calc R . .
H34B H 0.6060 0.2536 0.7483 0.170 Uiso 1 1 calc R . .
C35 C 0.677(3) 0.1970(8) 0.743(3) 0.111(6) Uani 1 1 d U . .
H35A H 0.6042 0.1754 0.7035 0.133 Uiso 1 1 calc R . .
H35B H 0.7084 0.1968 0.8275 0.133 Uiso 1 1 calc R . .
Er1 Er 0.92497(7) 0.12731(2) 0.76250(6) 0.0446(2) Uani 1 1 d . . .
N1 N 0.8189(16) 0.1136(5) 0.8756(13) 0.065(4) Uani 1 1 d . . .
N2 N 0.7417(13) 0.0900(4) 0.6371(10) 0.042(3) Uani 1 1 d . . .
N3 N 1.1047(12) 0.1598(4) 0.7480(11) 0.045(3) Uani 1 1 d . . .
O1 O 1.0939(14) 0.0758(4) 0.8804(13) 0.080(4) Uani 1 1 d U . .
O2 O 0.8002(14) 0.1904(4) 0.7261(16) 0.088(4) Uani 1 1 d U . .
Si1 Si 1.1145(5) 0.15498(16) 0.6218(4) 0.0565(12) Uani 1 1 d U . .
Si2 Si 1.2235(5) 0.18838(16) 0.8673(5) 0.0603(13) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.35(2) . ?
C1 N1 1.39(2) . ?
C1 C9 1.52(2) . ?
C2 C3 1.39(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.38(2) . ?
C3 C8 1.40(3) . ?
C4 C5 1.36(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.36(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.38(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.37(2) . ?
C9 N2 1.455(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.39(2) . ?
C10 C15 1.42(2) . ?
C10 N2 1.433(17) . ?
C11 C12 1.38(2) . ?
C11 C16 1.52(2) . ?
C12 C13 1.36(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.36(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9300 . ?
C15 C19 1.51(2) . ?
C16 C17 1.51(2) . ?
C16 C18 1.53(3) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21 1.49(3) . ?
C19 C20 1.52(3) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si1 1.88(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si1 1.87(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 Si1 1.84(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 Si2 1.85(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si2 1.86(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 Si2 1.90(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O1 1.42(3) . ?
C28 C29 1.45(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.44(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.40(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O1 1.43(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.40(3) . ?
C32 O2 1.41(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.38(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.44(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O2 1.44(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
Er1 N2 2.161(12) . ?
Er1 N3 2.257(12) . ?
Er1 N1 2.293(12) . ?
Er1 O2 2.336(13) . ?
Er1 O1 2.351(12) . ?
N3 Si2 1.691(12) . ?
N3 Si1 1.698(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 108.8(14) . . ?
C2 C1 C9 126.7(15) . . ?
N1 C1 C9 124.5(13) . . ?
C1 C2 C3 110.1(16) . . ?
C1 C2 H2A 124.9 . . ?
C3 C2 H2A 124.9 . . ?
C4 C3 C2 136.8(19) . . ?
C4 C3 C8 118.7(18) . . ?
C2 C3 C8 104.5(14) . . ?
C5 C4 C3 120(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 119(2) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 120(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N1 C8 C7 129(2) . . ?
N1 C8 C3 110.6(15) . . ?
C7 C8 C3 120.3(19) . . ?
N2 C9 C1 112.3(13) . . ?
N2 C9 H9A 109.1 . . ?
C1 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 118.8(13) . . ?
C11 C10 N2 120.7(13) . . ?
C15 C10 N2 120.4(13) . . ?
C12 C11 C10 120.2(15) . . ?
C12 C11 C16 118.1(14) . . ?
C10 C11 C16 121.6(13) . . ?
C13 C12 C11 121.1(16) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.3(15) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 122.3(16) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C10 118.2(15) . . ?
C14 C15 C19 119.1(15) . . ?
C10 C15 C19 122.7(14) . . ?
C17 C16 C11 112.7(15) . . ?
C17 C16 C18 109.9(17) . . ?
C11 C16 C18 110.7(15) . . ?
C17 C16 H16 107.8 . . ?
C11 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C15 114.0(18) . . ?
C21 C19 C20 109.0(18) . . ?
C15 C19 C20 112.0(16) . . ?
C21 C19 H19 107.2 . . ?
C15 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 . . ?
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 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 108(2) . . ?
O1 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
O1 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C30 C29 C28 107(2) . . ?
C30 C29 H29A 110.4 . . ?
C28 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C31 C30 C29 109(2) . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 O1 108(2) . . ?
C30 C31 H31A 110.0 . . ?
O1 C31 H31A 110.0 . . ?
C30 C31 H31B 110.0 . . ?
O1 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C33 C32 O2 110(2) . . ?
C33 C32 H32A 109.7 . . ?
O2 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
O2 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 108(3) . . ?
C34 C33 H33A 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 C35 109(2) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C34 C35 O2 106(2) . . ?
C34 C35 H35A 110.6 . . ?
O2 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
O2 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
N2 Er1 N3 131.9(4) . . ?
N2 Er1 N1 80.4(5) . . ?
N3 Er1 N1 147.7(5) . . ?
N2 Er1 O2 97.5(5) . . ?
N3 Er1 O2 89.7(5) . . ?
N1 Er1 O2 83.6(6) . . ?
N2 Er1 O1 101.3(5) . . ?
N3 Er1 O1 89.2(4) . . ?
N1 Er1 O1 84.5(5) . . ?
O2 Er1 O1 155.7(6) . . ?
C8 N1 C1 106.0(14) . . ?
C8 N1 Er1 146.8(13) . . ?
C1 N1 Er1 107.0(9) . . ?
C10 N2 C9 108.7(11) . . ?
C10 N2 Er1 136.6(9) . . ?
C9 N2 Er1 114.7(9) . . ?
Si2 N3 Si1 123.6(8) . . ?
Si2 N3 Er1 116.4(7) . . ?
Si1 N3 Er1 120.0(6) . . ?
C28 O1 C31 108.1(17) . . ?
C28 O1 Er1 126.2(12) . . ?
C31 O1 Er1 125.6(13) . . ?
C32 O2 C35 106.3(17) . . ?
C32 O2 Er1 129.6(13) . . ?
C35 O2 Er1 124.0(14) . . ?
N3 Si1 C24 107.9(9) . . ?
N3 Si1 C23 115.7(9) . . ?
C24 Si1 C23 109.1(12) . . ?
N3 Si1 C22 113.5(11) . . ?
C24 Si1 C22 106.6(12) . . ?
C23 Si1 C22 103.7(13) . . ?
N3 Si2 C25 114.5(9) . . ?
N3 Si2 C26 115.5(10) . . ?
C25 Si2 C26 106.7(13) . . ?
N3 Si2 C27 106.9(9) . . ?
C25 Si2 C27 105.1(13) . . ?
C26 Si2 C27 107.4(12) . . ?

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
N1 C1 C2 C3 1(2) . . . . ?
C9 C1 C2 C3 -178.2(16) . . . . ?
C1 C2 C3 C4 -178(2) . . . . ?
C1 C2 C3 C8 -1(2) . . . . ?
C2 C3 C4 C5 178(2) . . . . ?
C8 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 0(4) . . . . ?
C4 C5 C6 C7 -1(4) . . . . ?
C5 C6 C7 C8 2(5) . . . . ?
C6 C7 C8 N1 -179(2) . . . . ?
C6 C7 C8 C3 -1(4) . . . . ?
C4 C3 C8 N1 177.8(18) . . . . ?
C2 C3 C8 N1 0(2) . . . . ?
C4 C3 C8 C7 -1(3) . . . . ?
C2 C3 C8 C7 -179(2) . . . . ?
C2 C1 C9 N2 -169.1(16) . . . . ?
N1 C1 C9 N2 12(2) . . . . ?
C15 C10 C11 C12 4(2) . . . . ?
N2 C10 C11 C12 -179.3(14) . . . . ?
C15 C10 C11 C16 -178.4(14) . . . . ?
N2 C10 C11 C16 -2(2) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C16 C11 C12 C13 -179.1(16) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 C10 3(3) . . . . ?
C13 C14 C15 C19 -178.5(18) . . . . ?
C11 C10 C15 C14 -5(2) . . . . ?
N2 C10 C15 C14 178.7(14) . . . . ?
C11 C10 C15 C19 176.7(15) . . . . ?
N2 C10 C15 C19 0(2) . . . . ?
C12 C11 C16 C17 56(2) . . . . ?
C10 C11 C16 C17 -121.8(17) . . . . ?
C12 C11 C16 C18 -68(2) . . . . ?
C10 C11 C16 C18 114.7(19) . . . . ?
C14 C15 C19 C21 -55(3) . . . . ?
C10 C15 C19 C21 124(2) . . . . ?
C14 C15 C19 C20 70(2) . . . . ?
C10 C15 C19 C20 -112(2) . . . . ?
O1 C28 C29 C30 3(4) . . . . ?
C28 C29 C30 C31 -2(4) . . . . ?
C29 C30 C31 O1 0(4) . . . . ?
O2 C32 C33 C34 -3(4) . . . . ?
C32 C33 C34 C35 8(5) . . . . ?
C33 C34 C35 O2 -10(4) . . . . ?
C7 C8 N1 C1 179(2) . . . . ?
C3 C8 N1 C1 1(2) . . . . ?
C7 C8 N1 Er1 6(4) . . . . ?
C3 C8 N1 Er1 -172.1(18) . . . . ?
C2 C1 N1 C8 -1(2) . . . . ?
C9 C1 N1 C8 178.1(16) . . . . ?
C2 C1 N1 Er1 174.9(12) . . . . ?
C9 C1 N1 Er1 -6(2) . . . . ?
N2 Er1 N1 C8 172(3) . . . . ?
N3 Er1 N1 C8 -10(3) . . . . ?
O2 Er1 N1 C8 -89(3) . . . . ?
O1 Er1 N1 C8 70(3) . . . . ?
N2 Er1 N1 C1 -0.5(11) . . . . ?
N3 Er1 N1 C1 177.3(9) . . . . ?
O2 Er1 N1 C1 98.2(12) . . . . ?
O1 Er1 N1 C1 -103.0(12) . . . . ?
C11 C10 N2 C9 -84.0(16) . . . . ?
C15 C10 N2 C9 92.4(16) . . . . ?
C11 C10 N2 Er1 93.4(16) . . . . ?
C15 C10 N2 Er1 -90.2(17) . . . . ?
C1 C9 N2 C10 167.0(13) . . . . ?
C1 C9 N2 Er1 -11.1(18) . . . . ?
N3 Er1 N2 C10 10.9(16) . . . . ?
N1 Er1 N2 C10 -170.7(15) . . . . ?
O2 Er1 N2 C10 107.2(14) . . . . ?
O1 Er1 N2 C10 -88.3(14) . . . . ?
N3 Er1 N2 C9 -171.8(10) . . . . ?
N1 Er1 N2 C9 6.6(11) . . . . ?
O2 Er1 N2 C9 -75.5(11) . . . . ?
O1 Er1 N2 C9 89.0(11) . . . . ?
N2 Er1 N3 Si2 176.8(6) . . . . ?
N1 Er1 N3 Si2 -0.3(14) . . . . ?
O2 Er1 N3 Si2 77.0(8) . . . . ?
O1 Er1 N3 Si2 -78.7(8) . . . . ?
N2 Er1 N3 Si1 -2.9(10) . . . . ?
N1 Er1 N3 Si1 -180.0(8) . . . . ?
O2 Er1 N3 Si1 -102.7(8) . . . . ?
O1 Er1 N3 Si1 101.6(8) . . . . ?
C29 C28 O1 C31 -3(3) . . . . ?
C29 C28 O1 Er1 -178.9(18) . . . . ?
C30 C31 O1 C28 2(3) . . . . ?
C30 C31 O1 Er1 177.7(19) . . . . ?
N2 Er1 O1 C28 106.7(19) . . . . ?
N3 Er1 O1 C28 -26.0(19) . . . . ?
N1 Er1 O1 C28 -174(2) . . . . ?
O2 Er1 O1 C28 -113(2) . . . . ?
N2 Er1 O1 C31 -68.7(19) . . . . ?
N3 Er1 O1 C31 158.6(19) . . . . ?
N1 Er1 O1 C31 10.4(19) . . . . ?
O2 Er1 O1 C31 71(2) . . . . ?
C33 C32 O2 C35 -3(4) . . . . ?
C33 C32 O2 Er1 175(2) . . . . ?
C34 C35 O2 C32 7(3) . . . . ?
C34 C35 O2 Er1 -170.4(19) . . . . ?
N2 Er1 O2 C32 -117(2) . . . . ?
N3 Er1 O2 C32 15(2) . . . . ?
N1 Er1 O2 C32 164(2) . . . . ?
O1 Er1 O2 C32 102(2) . . . . ?
N2 Er1 O2 C35 60.0(19) . . . . ?
N3 Er1 O2 C35 -167.7(19) . . . . ?
N1 Er1 O2 C35 -19.4(19) . . . . ?
O1 Er1 O2 C35 -81(2) . . . . ?
Si2 N3 Si1 C24 161.2(11) . . . . ?
Er1 N3 Si1 C24 -19.2(12) . . . . ?
Si2 N3 Si1 C23 38.7(14) . . . . ?
Er1 N3 Si1 C23 -141.7(11) . . . . ?
Si2 N3 Si1 C22 -81.0(13) . . . . ?
Er1 N3 Si1 C22 98.6(12) . . . . ?
Si1 N3 Si2 C25 -66.9(16) . . . . ?
Er1 N3 Si2 C25 113.4(13) . . . . ?
Si1 N3 Si2 C26 57.7(14) . . . . ?
Er1 N3 Si2 C26 -122.0(11) . . . . ?
Si1 N3 Si2 C27 177.1(10) . . . . ?
Er1 N3 Si2 C27 -2.6(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.943
_refine_diff_density_min         -4.220
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_110630b_0m
_database_code_depnum_ccdc_archive 'CCDC 1056942'
_audit_update_record             
;
2015-03-30 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         ?
_chemical_formula_sum            'C35 H58 Dy N3 O2 Si2'
_chemical_formula_weight         771.52

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.6543(7)
_cell_length_b                   32.270(2)
_cell_length_c                   12.0034(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.3490(10)
_cell_angle_gamma                90.00
_cell_volume                     3869.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9130
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_T_max  0.6532
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31980
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8399
_reflns_number_gt                7391
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1236P)²+1.1818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8399
_refine_ls_number_parameters     429
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3890(4) 0.08967(14) 0.6939(4) 0.0519(9) Uani 1 1 d . . .
C2 C 0.2618(5) 0.07866(17) 0.6268(4) 0.0670(13) Uani 1 1 d . . .
H2 H 0.2044 0.0629 0.6529 0.080 Uiso 1 1 calc R . .
C3 C 0.2319(4) 0.09462(17) 0.5140(4) 0.0631(12) Uani 1 1 d . . .
C4 C 0.1218(6) 0.0941(2) 0.4080(5) 0.0873(19) Uani 1 1 d . . .
H4 H 0.0437 0.0804 0.4048 0.105 Uiso 1 1 calc R . .
C5 C 0.1285(7) 0.1135(3) 0.3094(5) 0.098(2) Uani 1 1 d . . .
H5 H 0.0541 0.1134 0.2399 0.117 Uiso 1 1 calc R . .
C6 C 0.2427(9) 0.1332(3) 0.3108(7) 0.122(3) Uani 1 1 d . . .
H6 H 0.2462 0.1455 0.2419 0.146 Uiso 1 1 calc R . .
C7 C 0.3532(8) 0.1348(3) 0.4146(6) 0.124(3) Uani 1 1 d . . .
H7 H 0.4300 0.1489 0.4165 0.148 Uiso 1 1 calc R . .
C8 C 0.3481(5) 0.11529(19) 0.5147(5) 0.0670(13) Uani 1 1 d . . .
C9 C 0.4614(4) 0.07930(19) 0.8222(4) 0.0631(12) Uani 1 1 d . . .
H9A H 0.4196 0.0942 0.8703 0.076 Uiso 1 1 calc R . .
H9B H 0.4514 0.0499 0.8337 0.076 Uiso 1 1 calc R . .
C10 C 0.6697(4) 0.07038(12) 0.9773(3) 0.0424(8) Uani 1 1 d . . .
C11 C 0.7147(4) 0.02945(13) 0.9849(4) 0.0490(9) Uani 1 1 d . . .
C12 C 0.7800(5) 0.01130(16) 1.0948(4) 0.0647(12) Uani 1 1 d . . .
H12 H 0.8100 -0.0159 1.0987 0.078 Uiso 1 1 calc R . .
C13 C 0.8006(6) 0.03306(18) 1.1972(4) 0.0748(15) Uani 1 1 d . . .
H13 H 0.8453 0.0207 1.2703 0.090 Uiso 1 1 calc R . .
C14 C 0.7552(5) 0.07353(17) 1.1925(4) 0.0663(13) Uani 1 1 d . . .
H14 H 0.7693 0.0880 1.2629 0.080 Uiso 1 1 calc R . .
C15 C 0.6886(4) 0.09285(14) 1.0841(4) 0.0530(10) Uani 1 1 d . . .
C16 C 0.6360(6) 0.13651(16) 1.0828(5) 0.0683(14) Uani 1 1 d . . .
H16 H 0.6006 0.1460 1.0001 0.082 Uiso 1 1 calc R . .
C17 C 0.7455(9) 0.1666(2) 1.1533(8) 0.116(3) Uani 1 1 d . . .
H17A H 0.7877 0.1563 1.2327 0.174 Uiso 1 1 calc R . .
H17B H 0.7066 0.1932 1.1563 0.174 Uiso 1 1 calc R . .
H17C H 0.8110 0.1692 1.1154 0.174 Uiso 1 1 calc R . .
C18 C 0.5233(8) 0.1385(2) 1.1337(9) 0.113(3) Uani 1 1 d . . .
H18A H 0.4524 0.1201 1.0898 0.170 Uiso 1 1 calc R . .
H18B H 0.4896 0.1663 1.1276 0.170 Uiso 1 1 calc R . .
H18C H 0.5569 0.1303 1.2156 0.170 Uiso 1 1 calc R . .
C19 C 0.6971(5) 0.00343(14) 0.8740(4) 0.0586(11) Uani 1 1 d . . .
H19 H 0.6544 0.0210 0.8044 0.070 Uiso 1 1 calc R . .
C20 C 0.8271(7) -0.0118(2) 0.8665(6) 0.098(2) Uani 1 1 d . . .
H20A H 0.8827 0.0114 0.8647 0.146 Uiso 1 1 calc R . .
H20B H 0.8097 -0.0279 0.7954 0.146 Uiso 1 1 calc R . .
H20C H 0.8721 -0.0287 0.9345 0.146 Uiso 1 1 calc R . .
C21 C 0.6022(8) -0.0337(2) 0.8679(8) 0.117(3) Uani 1 1 d . . .
H21A H 0.6502 -0.0549 0.9220 0.176 Uiso 1 1 calc R . .
H21B H 0.5697 -0.0446 0.7885 0.176 Uiso 1 1 calc R . .
H21C H 0.5280 -0.0245 0.8894 0.176 Uiso 1 1 calc R . .
C22 C 0.996(2) 0.1985(5) 0.9874(18) 0.091(3) Uani 0.49(2) 1 d PDU A 1
H22A H 1.0116 0.2244 0.9551 0.136 Uiso 0.49(2) 1 calc PR A 1
H22B H 1.0667 0.1936 1.0620 0.136 Uiso 0.49(2) 1 calc PR A 1
H22C H 0.9119 0.1993 0.9994 0.136 Uiso 0.49(2) 1 calc PR A 1
C23 C 1.1617(15) 0.1597(8) 0.8591(19) 0.115(4) Uani 0.49(2) 1 d PDU A 1
H23A H 1.1550 0.1490 0.7825 0.173 Uiso 0.49(2) 1 calc PR A 1
H23B H 1.2277 0.1442 0.9200 0.173 Uiso 0.49(2) 1 calc PR A 1
H23C H 1.1876 0.1883 0.8644 0.173 Uiso 0.49(2) 1 calc PR A 1
C24 C 0.9910(19) 0.1053(4) 0.9550(16) 0.077(3) Uani 0.49(2) 1 d PDU A 1
H24A H 0.9008 0.0991 0.9490 0.115 Uiso 0.49(2) 1 calc PR A 1
H24B H 1.0463 0.1075 1.0372 0.115 Uiso 0.49(2) 1 calc PR A 1
H24C H 1.0243 0.0836 0.9182 0.115 Uiso 0.49(2) 1 calc PR A 1
C22A C 1.045(2) 0.1998(5) 0.9811(19) 0.098(4) Uani 0.51(2) 1 d PDU A 2
H22D H 1.1390 0.1983 1.0254 0.147 Uiso 0.51(2) 1 calc PR A 2
H22E H 0.9959 0.1994 1.0350 0.147 Uiso 0.51(2) 1 calc PR A 2
H22F H 1.0254 0.2250 0.9358 0.147 Uiso 0.51(2) 1 calc PR A 2
C23A C 1.1473(15) 0.1348(7) 0.8519(19) 0.113(4) Uani 0.51(2) 1 d PDU A 2
H23D H 1.1271 0.1087 0.8113 0.170 Uiso 0.51(2) 1 calc PR A 2
H23E H 1.2189 0.1313 0.9265 0.170 Uiso 0.51(2) 1 calc PR A 2
H23F H 1.1739 0.1544 0.8040 0.170 Uiso 0.51(2) 1 calc PR A 2
C24A C 0.9427(16) 0.1116(4) 0.9598(14) 0.070(3) Uani 0.51(2) 1 d PDU A 2
H24D H 0.8689 0.1206 0.9822 0.104 Uiso 0.51(2) 1 calc PR A 2
H24E H 1.0167 0.1043 1.0298 0.104 Uiso 0.51(2) 1 calc PR A 2
H24F H 0.9162 0.0880 0.9086 0.104 Uiso 0.51(2) 1 calc PR A 2
C25 C 0.9007(9) 0.2450(2) 0.6622(8) 0.117(3) Uani 1 1 d . A .
H25A H 0.8372 0.2578 0.6919 0.176 Uiso 1 1 calc R . .
H25B H 0.8974 0.2585 0.5899 0.176 Uiso 1 1 calc R . .
H25C H 0.9891 0.2476 0.7201 0.176 Uiso 1 1 calc R . .
C26 C 0.9712(10) 0.1695(3) 0.5561(8) 0.138(4) Uani 1 1 d . A .
H26A H 1.0624 0.1752 0.6043 0.207 Uiso 1 1 calc R . .
H26B H 0.9503 0.1832 0.4808 0.207 Uiso 1 1 calc R . .
H26C H 0.9594 0.1402 0.5437 0.207 Uiso 1 1 calc R . .
C27 C 0.6846(8) 0.1857(2) 0.5197(6) 0.100(2) Uani 1 1 d . A .
H27A H 0.6636 0.1574 0.4957 0.150 Uiso 1 1 calc R . .
H27B H 0.6795 0.2022 0.4517 0.150 Uiso 1 1 calc R . .
H27C H 0.6218 0.1960 0.5542 0.150 Uiso 1 1 calc R . .
C28 C 0.6430(10) 0.2283(2) 0.8161(11) 0.142(4) Uani 1 1 d . . .
H28A H 0.6784 0.2399 0.7586 0.170 Uiso 1 1 calc R . .
H28B H 0.7169 0.2234 0.8896 0.170 Uiso 1 1 calc R . .
C29 C 0.5488(14) 0.2564(3) 0.8363(15) 0.197(6) Uani 1 1 d . . .
H29A H 0.5795 0.2649 0.9189 0.237 Uiso 1 1 calc R . .
H29B H 0.5394 0.2809 0.7872 0.237 Uiso 1 1 calc R . .
C30 C 0.4250(14) 0.2356(3) 0.8067(17) 0.214(7) Uani 1 1 d . . .
H30A H 0.4010 0.2322 0.8771 0.257 Uiso 1 1 calc R . .
H30B H 0.3553 0.2516 0.7490 0.257 Uiso 1 1 calc R . .
C31 C 0.4365(8) 0.1967(3) 0.7593(11) 0.144(4) Uani 1 1 d . . .
H31A H 0.3809 0.1956 0.6760 0.173 Uiso 1 1 calc R . .
H31B H 0.4073 0.1752 0.8010 0.173 Uiso 1 1 calc R . .
C32 C 0.8489(8) 0.0633(3) 0.6238(8) 0.110(2) Uani 1 1 d U . .
H32A H 0.9038 0.0545 0.7031 0.132 Uiso 1 1 calc R . .
H32B H 0.8919 0.0868 0.6015 0.132 Uiso 1 1 calc R . .
C33 C 0.8334(9) 0.0296(3) 0.5399(8) 0.130(3) Uani 1 1 d U . .
H33A H 0.8696 0.0374 0.4791 0.156 Uiso 1 1 calc R . .
H33B H 0.8802 0.0051 0.5805 0.156 Uiso 1 1 calc R . .
C34 C 0.6927(10) 0.0215(3) 0.4877(9) 0.156(4) Uani 1 1 d U . .
H34A H 0.6629 0.0271 0.4031 0.187 Uiso 1 1 calc R . .
H34B H 0.6756 -0.0075 0.4984 0.187 Uiso 1 1 calc R . .
C35 C 0.6211(8) 0.0464(3) 0.5408(8) 0.118(3) Uani 1 1 d U . .
H35A H 0.5789 0.0295 0.5844 0.142 Uiso 1 1 calc R . .
H35B H 0.5523 0.0620 0.4807 0.142 Uiso 1 1 calc R . .
N1 N 0.4460(4) 0.11224(17) 0.6265(4) 0.0715(12) Uani 1 1 d . A .
N2 N 0.6046(3) 0.08943(10) 0.8643(3) 0.0441(7) Uani 1 1 d . A .
N3 N 0.8604(4) 0.16065(11) 0.7518(3) 0.0485(7) Uani 1 1 d U A .
O1 O 0.5751(4) 0.19064(12) 0.7727(4) 0.0839(11) Uani 1 1 d . A .
O2 O 0.7183(4) 0.07449(13) 0.6210(3) 0.0795(11) Uani 1 1 d U A .
Si1 Si 0.99424(12) 0.15480(4) 0.87928(12) 0.0589(3) Uani 1 1 d DU . .
Si2 Si 0.85848(17) 0.18866(5) 0.63217(14) 0.0682(4) Uani 1 1 d . . .
Dy1 Dy 0.666603(17) 0.126532(6) 0.739680(16) 0.04536(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.361(6) . ?
C1 N1 1.376(6) . ?
C1 C9 1.501(6) . ?
C2 C3 1.378(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(6) . ?
C3 C8 1.404(8) . ?
C4 C5 1.364(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(9) . ?
C7 H7 0.9300 . ?
C8 N1 1.387(6) . ?
C9 N2 1.467(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.397(6) . ?
C10 C15 1.425(6) . ?
C10 N2 1.429(5) . ?
C11 C12 1.390(6) . ?
C11 C19 1.529(6) . ?
C12 C13 1.365(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.514(7) . ?
C16 C17 1.528(8) . ?
C16 C18 1.527(10) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.502(8) . ?
C19 C21 1.552(8) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si1 1.910(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si1 1.889(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 Si1 1.843(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22A Si1 1.854(11) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A Si1 1.886(10) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A Si1 1.883(9) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25 Si2 1.878(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si2 1.849(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 Si2 1.877(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O1 1.417(9) . ?
C28 C29 1.435(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.412(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.399(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O1 1.443(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O2 1.427(8) . ?
C32 C33 1.452(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.433(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.405(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O2 1.458(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
N1 Dy1 2.316(4) . ?
N2 Dy1 2.190(3) . ?
N3 Si2 1.691(4) . ?
N3 Si1 1.701(4) . ?
N3 Dy1 2.300(4) . ?
O1 Dy1 2.378(4) . ?
O2 Dy1 2.387(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 110.0(4) . . ?
C2 C1 C9 126.8(4) . . ?
N1 C1 C9 123.1(4) . . ?
C1 C2 C3 109.0(5) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
C2 C3 C4 136.3(6) . . ?
C2 C3 C8 105.6(4) . . ?
C4 C3 C8 118.0(5) . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 120.2(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.3(8) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 N1 129.3(6) . . ?
C7 C8 C3 121.1(5) . . ?
N1 C8 C3 109.7(5) . . ?
N2 C9 C1 113.9(4) . . ?
N2 C9 H9A 108.8 . . ?
C1 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
C1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C15 119.0(4) . . ?
C11 C10 N2 120.7(4) . . ?
C15 C10 N2 120.3(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 C19 117.7(4) . . ?
C10 C11 C19 121.8(4) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 118.6(4) . . ?
C14 C15 C16 119.5(4) . . ?
C10 C15 C16 121.9(4) . . ?
C15 C16 C17 112.2(5) . . ?
C15 C16 C18 112.0(5) . . ?
C17 C16 C18 107.9(6) . . ?
C15 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C11 113.3(4) . . ?
C20 C19 C21 110.1(5) . . ?
C11 C19 C21 110.2(5) . . ?
C20 C19 H19 107.7 . . ?
C11 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
Si1 C22A H22D 109.5 . . ?
Si1 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
Si1 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
Si1 C23A H23D 109.5 . . ?
Si1 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
Si1 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
Si1 C24A H24D 109.5 . . ?
Si1 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
Si1 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 107.9(8) . . ?
O1 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
O1 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C30 C29 C28 107.6(9) . . ?
C30 C29 H29A 110.2 . . ?
C28 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C31 C30 C29 108.8(8) . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 O1 108.0(9) . . ?
C30 C31 H31A 110.1 . . ?
O1 C31 H31A 110.1 . . ?
C30 C31 H31B 110.1 . . ?
O1 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O2 C32 C33 107.3(7) . . ?
O2 C32 H32A 110.3 . . ?
C33 C32 H32A 110.3 . . ?
O2 C32 H32B 110.2 . . ?
C33 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C34 C33 C32 106.9(7) . . ?
C34 C33 H33A 110.3 . . ?
C32 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C35 C34 C33 110.3(7) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 O2 106.4(6) . . ?
C34 C35 H35A 110.4 . . ?
O2 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
O2 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C1 N1 C8 105.6(4) . . ?
C1 N1 Dy1 109.0(3) . . ?
C8 N1 Dy1 145.2(4) . . ?
C10 N2 C9 109.6(3) . . ?
C10 N2 Dy1 136.1(2) . . ?
C9 N2 Dy1 114.2(3) . . ?
Si2 N3 Si1 125.6(2) . . ?
Si2 N3 Dy1 117.17(18) . . ?
Si1 N3 Dy1 117.21(18) . . ?
C28 O1 C31 107.2(6) . . ?
C28 O1 Dy1 128.4(4) . . ?
C31 O1 Dy1 124.3(5) . . ?
C32 O2 C35 108.7(5) . . ?
C32 O2 Dy1 126.1(4) . . ?
C35 O2 Dy1 125.0(4) . . ?
N3 Si1 C24 112.7(6) . . ?
N3 Si1 C22A 117.8(7) . . ?
C24 Si1 C22A 113.8(11) . . ?
N3 Si1 C24A 104.0(5) . . ?
C24 Si1 C24A 17.7(6) . . ?
C22A Si1 C24A 108.1(7) . . ?
N3 Si1 C23A 112.7(7) . . ?
C24 Si1 C23A 87.4(7) . . ?
C22A Si1 C23A 108.2(6) . . ?
C24A Si1 C23A 105.1(6) . . ?
N3 Si1 C23 114.1(7) . . ?
C24 Si1 C23 108.4(6) . . ?
C22A Si1 C23 87.1(8) . . ?
C24A Si1 C23 125.8(7) . . ?
C23A Si1 C23 24.9(7) . . ?
N3 Si1 C22 109.7(7) . . ?
C24 Si1 C22 107.6(7) . . ?
C22A Si1 C22 16.6(7) . . ?
C24A Si1 C22 97.7(9) . . ?
C23A Si1 C22 124.3(8) . . ?
C23 Si1 C22 103.7(6) . . ?
N3 Si2 C26 115.0(3) . . ?
N3 Si2 C25 115.1(3) . . ?
C26 Si2 C25 105.3(4) . . ?
N3 Si2 C27 107.5(3) . . ?
C26 Si2 C27 106.0(4) . . ?
C25 Si2 C27 107.3(4) . . ?
N2 Dy1 N3 134.11(12) . . ?
N2 Dy1 N1 78.82(14) . . ?
N3 Dy1 N1 146.97(13) . . ?
N2 Dy1 O1 97.08(13) . . ?
N3 Dy1 O1 89.09(13) . . ?
N1 Dy1 O1 83.10(18) . . ?
N2 Dy1 O2 102.13(14) . . ?
N3 Dy1 O2 89.21(13) . . ?
N1 Dy1 O2 84.69(17) . . ?
O1 Dy1 O2 154.74(16) . . ?

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
N1 C1 C2 C3 -1.2(6) . . . . ?
C9 C1 C2 C3 179.2(5) . . . . ?
C1 C2 C3 C4 179.7(6) . . . . ?
C1 C2 C3 C8 1.1(6) . . . . ?
C2 C3 C4 C5 -179.0(7) . . . . ?
C8 C3 C4 C5 -0.5(9) . . . . ?
C3 C4 C5 C6 1.2(12) . . . . ?
C4 C5 C6 C7 -2.0(14) . . . . ?
C5 C6 C7 C8 2.1(15) . . . . ?
C6 C7 C8 N1 178.8(8) . . . . ?
C6 C7 C8 C3 -1.4(13) . . . . ?
C2 C3 C8 C7 179.5(7) . . . . ?
C4 C3 C8 C7 0.6(10) . . . . ?
C2 C3 C8 N1 -0.7(7) . . . . ?
C4 C3 C8 N1 -179.6(5) . . . . ?
C2 C1 C9 N2 170.2(5) . . . . ?
N1 C1 C9 N2 -9.4(7) . . . . ?
C15 C10 C11 C12 -1.8(6) . . . . ?
N2 C10 C11 C12 178.9(4) . . . . ?
C15 C10 C11 C19 179.7(4) . . . . ?
N2 C10 C11 C19 0.3(6) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C19 C11 C12 C13 179.1(5) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C13 C14 C15 C10 -1.0(8) . . . . ?
C13 C14 C15 C16 177.8(5) . . . . ?
C11 C10 C15 C14 2.0(6) . . . . ?
N2 C10 C15 C14 -178.6(4) . . . . ?
C11 C10 C15 C16 -176.7(4) . . . . ?
N2 C10 C15 C16 2.6(6) . . . . ?
C14 C15 C16 C17 55.1(7) . . . . ?
C10 C15 C16 C17 -126.2(6) . . . . ?
C14 C15 C16 C18 -66.4(7) . . . . ?
C10 C15 C16 C18 112.3(6) . . . . ?
C12 C11 C19 C20 -57.8(6) . . . . ?
C10 C11 C19 C20 120.8(5) . . . . ?
C12 C11 C19 C21 66.1(6) . . . . ?
C10 C11 C19 C21 -115.3(5) . . . . ?
O1 C28 C29 C30 0.9(17) . . . . ?
C28 C29 C30 C31 -5(2) . . . . ?
C29 C30 C31 O1 7.2(18) . . . . ?
O2 C32 C33 C34 0.5(13) . . . . ?
C32 C33 C34 C35 -4.1(15) . . . . ?
C33 C34 C35 O2 5.9(14) . . . . ?
C2 C1 N1 C8 0.7(6) . . . . ?
C9 C1 N1 C8 -179.6(5) . . . . ?
C2 C1 N1 Dy1 -176.2(4) . . . . ?
C9 C1 N1 Dy1 3.4(6) . . . . ?
C7 C8 N1 C1 179.7(8) . . . . ?
C3 C8 N1 C1 0.0(7) . . . . ?
C7 C8 N1 Dy1 -5.4(13) . . . . ?
C3 C8 N1 Dy1 174.8(5) . . . . ?
C11 C10 N2 C9 85.2(5) . . . . ?
C15 C10 N2 C9 -94.1(5) . . . . ?
C11 C10 N2 Dy1 -91.5(5) . . . . ?
C15 C10 N2 Dy1 89.2(5) . . . . ?
C1 C9 N2 C10 -167.3(4) . . . . ?
C1 C9 N2 Dy1 10.2(5) . . . . ?
C29 C28 O1 C31 3.5(13) . . . . ?
C29 C28 O1 Dy1 -172.1(8) . . . . ?
C30 C31 O1 C28 -6.6(13) . . . . ?
C30 C31 O1 Dy1 169.3(9) . . . . ?
C33 C32 O2 C35 3.1(10) . . . . ?
C33 C32 O2 Dy1 178.3(6) . . . . ?
C34 C35 O2 C32 -5.6(11) . . . . ?
C34 C35 O2 Dy1 179.2(7) . . . . ?
Si2 N3 Si1 C24 -151.7(7) . . . . ?
Dy1 N3 Si1 C24 27.1(7) . . . . ?
Si2 N3 Si1 C22A 72.6(8) . . . . ?
Dy1 N3 Si1 C22A -108.7(7) . . . . ?
Si2 N3 Si1 C24A -167.9(6) . . . . ?
Dy1 N3 Si1 C24A 10.9(6) . . . . ?
Si2 N3 Si1 C23A -54.6(8) . . . . ?
Dy1 N3 Si1 C23A 124.2(8) . . . . ?
Si2 N3 Si1 C23 -27.4(9) . . . . ?
Dy1 N3 Si1 C23 151.3(9) . . . . ?
Si2 N3 Si1 C22 88.5(7) . . . . ?
Dy1 N3 Si1 C22 -92.7(7) . . . . ?
Si1 N3 Si2 C26 63.9(5) . . . . ?
Dy1 N3 Si2 C26 -114.9(4) . . . . ?
Si1 N3 Si2 C25 -58.8(4) . . . . ?
Dy1 N3 Si2 C25 122.4(4) . . . . ?
Si1 N3 Si2 C27 -178.3(3) . . . . ?
Dy1 N3 Si2 C27 2.9(3) . . . . ?
C10 N2 Dy1 N3 -13.0(5) . . . . ?
C9 N2 Dy1 N3 170.5(3) . . . . ?
C10 N2 Dy1 N1 169.9(4) . . . . ?
C9 N2 Dy1 N1 -6.7(3) . . . . ?
C10 N2 Dy1 O1 -108.6(4) . . . . ?
C9 N2 Dy1 O1 74.8(3) . . . . ?
C10 N2 Dy1 O2 87.9(4) . . . . ?
C9 N2 Dy1 O2 -88.7(3) . . . . ?
Si2 N3 Dy1 N2 -175.93(17) . . . . ?
Si1 N3 Dy1 N2 5.2(3) . . . . ?
Si2 N3 Dy1 N1 -1.1(4) . . . . ?
Si1 N3 Dy1 N1 180.0(3) . . . . ?
Si2 N3 Dy1 O1 -76.9(2) . . . . ?
Si1 N3 Dy1 O1 104.2(2) . . . . ?
Si2 N3 Dy1 O2 77.9(2) . . . . ?
Si1 N3 Dy1 O2 -101.0(2) . . . . ?
C1 N1 Dy1 N2 1.8(4) . . . . ?
C8 N1 Dy1 N2 -172.9(8) . . . . ?
C1 N1 Dy1 N3 -174.4(3) . . . . ?
C8 N1 Dy1 N3 10.9(10) . . . . ?
C1 N1 Dy1 O1 -96.8(4) . . . . ?
C8 N1 Dy1 O1 88.4(8) . . . . ?
C1 N1 Dy1 O2 105.3(4) . . . . ?
C8 N1 Dy1 O2 -69.4(8) . . . . ?
C28 O1 Dy1 N2 119.0(7) . . . . ?
C31 O1 Dy1 N2 -56.0(7) . . . . ?
C28 O1 Dy1 N3 -15.4(7) . . . . ?
C31 O1 Dy1 N3 169.7(7) . . . . ?
C28 O1 Dy1 N1 -163.2(7) . . . . ?
C31 O1 Dy1 N1 21.8(7) . . . . ?
C28 O1 Dy1 O2 -101.6(8) . . . . ?
C31 O1 Dy1 O2 83.5(8) . . . . ?
C32 O2 Dy1 N2 -108.1(6) . . . . ?
C35 O2 Dy1 N2 66.3(6) . . . . ?
C32 O2 Dy1 N3 27.0(6) . . . . ?
C35 O2 Dy1 N3 -158.5(6) . . . . ?
C32 O2 Dy1 N1 174.5(6) . . . . ?
C35 O2 Dy1 N1 -11.1(6) . . . . ?
C32 O2 Dy1 O1 113.2(6) . . . . ?
C35 O2 Dy1 O1 -72.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.579
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.082
