# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_120629a_0m
_database_code_depnum_ccdc_archive 'CCDC 1553836'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H68 N5 Si2 Y'
_chemical_formula_weight         788.10

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   12.7235(11)
_cell_length_b                   15.6788(14)
_cell_length_c                   22.7752(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4543.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8903
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      22.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_T_max  0.8640
_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            32120
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7947
_reflns_number_gt                5722
_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)+(0.1012P)²+0.3799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_chemical_absolute_configuration rmad
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(9)
_refine_ls_number_reflns         7947
_refine_ls_number_parameters     465
_refine_ls_number_restraints     890
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7857(6) 0.7068(3) 0.0601(3) 0.0654(13) Uani 1 1 d U . .
H1 H 0.8580 0.6965 0.0470 0.078 Uiso 1 1 calc R . .
C2 C 0.7530(5) 0.7931(4) 0.0355(3) 0.0788(15) Uani 1 1 d U . .
H2A H 0.6822 0.8064 0.0484 0.095 Uiso 1 1 calc R . .
H2B H 0.7533 0.7909 -0.0070 0.095 Uiso 1 1 calc R . .
C3 C 0.8290(7) 0.8629(4) 0.0567(4) 0.0923(18) Uani 1 1 d U . .
H3A H 0.8973 0.8535 0.0389 0.111 Uiso 1 1 calc R . .
H3B H 0.8035 0.9179 0.0432 0.111 Uiso 1 1 calc R . .
C4 C 0.8414(7) 0.8657(4) 0.1209(4) 0.0937(18) Uani 1 1 d U . .
H4A H 0.7765 0.8858 0.1385 0.112 Uiso 1 1 calc R . .
H4B H 0.8965 0.9060 0.1309 0.112 Uiso 1 1 calc R . .
C5 C 0.8687(6) 0.7793(4) 0.1462(3) 0.0807(15) Uani 1 1 d U . .
H5A H 0.9379 0.7623 0.1327 0.097 Uiso 1 1 calc R . .
H5B H 0.8703 0.7827 0.1887 0.097 Uiso 1 1 calc R . .
C6 C 0.7887(6) 0.7139(3) 0.1274(3) 0.0648(12) Uani 1 1 d U . .
H6 H 0.7196 0.7343 0.1402 0.078 Uiso 1 1 calc R . .
C7 C 0.6572(7) 0.6664(5) -0.0535(3) 0.085(2) Uani 1 1 d U . .
H7A H 0.6178 0.7176 -0.0462 0.128 Uiso 1 1 calc R . .
H7B H 0.6234 0.6339 -0.0838 0.128 Uiso 1 1 calc R . .
H7C H 0.7271 0.6811 -0.0657 0.128 Uiso 1 1 calc R . .
C8 C 0.6625(5) 0.6137(4) 0.0024(3) 0.0617(13) Uani 1 1 d U . .
C9 C 0.5933(5) 0.5428(4) 0.0050(3) 0.0654(14) Uani 1 1 d U . .
H9 H 0.5701 0.5230 -0.0313 0.078 Uiso 1 1 calc R . .
C10 C 0.5553(5) 0.4988(4) 0.0528(3) 0.0662(13) Uani 1 1 d U . .
C11 C 0.4527(6) 0.4514(4) 0.0468(3) 0.0813(19) Uani 1 1 d U . .
H11A H 0.4637 0.3920 0.0549 0.122 Uiso 1 1 calc R . .
H11B H 0.4264 0.4579 0.0075 0.122 Uiso 1 1 calc R . .
H11C H 0.4025 0.4741 0.0741 0.122 Uiso 1 1 calc R . .
C12 C 0.5484(5) 0.4832(4) 0.1572(3) 0.0711(13) Uani 1 1 d U . .
C13 C 0.4890(6) 0.5520(5) 0.1791(3) 0.0802(15) Uani 1 1 d U . .
C14 C 0.4403(6) 0.5392(5) 0.2337(4) 0.0927(17) Uani 1 1 d U . .
H14 H 0.4009 0.5829 0.2503 0.111 Uiso 1 1 calc R . .
C15 C 0.4497(7) 0.4649(6) 0.2621(4) 0.0977(18) Uani 1 1 d U . .
H15 H 0.4161 0.4592 0.2981 0.117 Uiso 1 1 calc R . .
C16 C 0.5047(7) 0.3981(6) 0.2417(4) 0.0946(18) Uani 1 1 d U . .
H16 H 0.5082 0.3475 0.2629 0.114 Uiso 1 1 calc R . .
C17 C 0.5572(6) 0.4066(5) 0.1873(3) 0.0806(15) Uani 1 1 d U . .
C18 C 0.4809(6) 0.6352(5) 0.1484(4) 0.0913(17) Uani 1 1 d U . .
H18A H 0.4984 0.6797 0.1764 0.110 Uiso 1 1 calc R . .
H18B H 0.5342 0.6364 0.1179 0.110 Uiso 1 1 calc R . .
C19 C 0.3828(9) 0.6566(7) 0.1221(5) 0.138(3) Uani 1 1 d U . .
H19A H 0.3659 0.6154 0.0924 0.207 Uiso 1 1 calc R . .
H19B H 0.3875 0.7122 0.1046 0.207 Uiso 1 1 calc R . .
H19C H 0.3288 0.6567 0.1515 0.207 Uiso 1 1 calc R . .
C20 C 0.6197(7) 0.3341(5) 0.1620(4) 0.0957(18) Uani 1 1 d U . .
H20A H 0.5966 0.3260 0.1218 0.115 Uiso 1 1 calc R . .
H20B H 0.6926 0.3521 0.1603 0.115 Uiso 1 1 calc R . .
C21 C 0.6168(9) 0.2502(5) 0.1912(5) 0.132(3) Uani 1 1 d U . .
H21A H 0.6412 0.2559 0.2309 0.199 Uiso 1 1 calc R . .
H21B H 0.6613 0.2111 0.1704 0.199 Uiso 1 1 calc R . .
H21C H 0.5460 0.2291 0.1913 0.199 Uiso 1 1 calc R . .
C22 C 0.7061(6) 0.6762(4) 0.2417(3) 0.0841(18) Uani 1 1 d U . .
H22A H 0.7552 0.7105 0.2632 0.126 Uiso 1 1 calc R . .
H22B H 0.6604 0.6472 0.2686 0.126 Uiso 1 1 calc R . .
H22C H 0.6651 0.7120 0.2163 0.126 Uiso 1 1 calc R . .
C23 C 0.7654(5) 0.6110(4) 0.2051(3) 0.0657(13) Uani 1 1 d U . .
C24 C 0.7762(6) 0.5293(4) 0.2319(3) 0.0725(14) Uani 1 1 d U . .
H24 H 0.7275 0.5169 0.2611 0.087 Uiso 1 1 calc R . .
C25 C 0.8485(6) 0.4667(4) 0.2207(3) 0.0765(15) Uani 1 1 d U . .
C26 C 0.8698(7) 0.4031(5) 0.2699(3) 0.094(2) Uani 1 1 d U . .
H26A H 0.8442 0.3478 0.2587 0.141 Uiso 1 1 calc R . .
H26B H 0.8345 0.4214 0.3050 0.141 Uiso 1 1 calc R . .
H26C H 0.9441 0.4000 0.2771 0.141 Uiso 1 1 calc R . .
C27 C 1.0006(6) 0.4221(5) 0.1703(3) 0.0813(15) Uani 1 1 d U . .
C28 C 1.0179(6) 0.3407(5) 0.1455(3) 0.0877(16) Uani 1 1 d U . .
C29 C 1.1232(7) 0.3100(5) 0.1453(4) 0.0980(18) Uani 1 1 d U . .
H29 H 1.1383 0.2562 0.1303 0.118 Uiso 1 1 calc R . .
C30 C 1.2004(8) 0.3592(6) 0.1668(4) 0.1071(18) Uani 1 1 d U . .
H30 H 1.2690 0.3387 0.1659 0.129 Uiso 1 1 calc R . .
C31 C 1.1829(7) 0.4366(6) 0.1897(4) 0.1101(19) Uani 1 1 d U . .
H31 H 1.2395 0.4675 0.2044 0.132 Uiso 1 1 calc R . .
C32 C 1.0852(7) 0.4716(5) 0.1922(4) 0.0957(17) Uani 1 1 d U . .
C33 C 0.9262(7) 0.2901(5) 0.1253(4) 0.0905(17) Uani 1 1 d U . .
H33A H 0.8955 0.3192 0.0918 0.109 Uiso 1 1 calc R . .
H33B H 0.8741 0.2904 0.1564 0.109 Uiso 1 1 calc R . .
C34 C 0.9459(9) 0.1981(6) 0.1078(5) 0.134(3) Uani 1 1 d U . .
H34A H 0.9941 0.1964 0.0754 0.201 Uiso 1 1 calc R . .
H34B H 0.8807 0.1720 0.0965 0.201 Uiso 1 1 calc R . .
H34C H 0.9753 0.1677 0.1405 0.201 Uiso 1 1 calc R . .
C35 C 1.0655(8) 0.5549(5) 0.2180(4) 0.1082(18) Uani 1 1 d DU . .
H35A H 1.0288 0.5872 0.1880 0.130 Uiso 1 1 calc R . .
H35B H 1.0149 0.5451 0.2491 0.130 Uiso 1 1 calc R . .
C36 C 1.1381(10) 0.6093(8) 0.2409(6) 0.180(4) Uani 1 1 d DU . .
H36A H 1.1860 0.5781 0.2653 0.270 Uiso 1 1 calc R . .
H36B H 1.1032 0.6521 0.2639 0.270 Uiso 1 1 calc R . .
H36C H 1.1763 0.6362 0.2095 0.270 Uiso 1 1 calc R . .
C37 C 0.7119(6) 0.3250(4) 0.0064(3) 0.0847(18) Uani 1 1 d U . .
H37A H 0.7416 0.2821 0.0315 0.127 Uiso 1 1 calc R . .
H37B H 0.6674 0.2984 -0.0223 0.127 Uiso 1 1 calc R . .
H37C H 0.6711 0.3641 0.0295 0.127 Uiso 1 1 calc R . .
C38 C 0.7594(8) 0.4318(5) -0.0995(3) 0.106(2) Uani 1 1 d U . .
H38A H 0.7018 0.4679 -0.0885 0.159 Uiso 1 1 calc R . .
H38B H 0.7343 0.3869 -0.1245 0.159 Uiso 1 1 calc R . .
H38C H 0.8111 0.4648 -0.1202 0.159 Uiso 1 1 calc R . .
C39 C 0.9117(8) 0.2996(6) -0.0594(4) 0.123(3) Uani 1 1 d U . .
H39A H 0.9649 0.3252 -0.0835 0.184 Uiso 1 1 calc R . .
H39B H 0.8728 0.2589 -0.0821 0.184 Uiso 1 1 calc R . .
H39C H 0.9441 0.2714 -0.0267 0.184 Uiso 1 1 calc R . .
C40 C 0.9748(9) 0.5794(8) -0.0693(4) 0.150(4) Uani 1 1 d U . .
H40A H 0.9460 0.5473 -0.1014 0.225 Uiso 1 1 calc R . .
H40B H 1.0424 0.6015 -0.0803 0.225 Uiso 1 1 calc R . .
H40C H 0.9286 0.6258 -0.0599 0.225 Uiso 1 1 calc R . .
C41 C 1.1056(9) 0.4383(7) -0.0178(6) 0.159(4) Uani 1 1 d U . .
H41A H 1.1078 0.3936 0.0109 0.238 Uiso 1 1 calc R . .
H41B H 1.1688 0.4716 -0.0154 0.238 Uiso 1 1 calc R . .
H41C H 1.1000 0.4139 -0.0564 0.238 Uiso 1 1 calc R . .
C42 C 1.0350(6) 0.5797(5) 0.0573(3) 0.086(2) Uani 1 1 d U . .
H42A H 0.9789 0.6172 0.0685 0.129 Uiso 1 1 calc R . .
H42B H 1.0940 0.6127 0.0441 0.129 Uiso 1 1 calc R . .
H42C H 1.0555 0.5456 0.0904 0.129 Uiso 1 1 calc R . .
N1 N 0.7260(4) 0.6299(3) 0.0474(2) 0.0565(12) Uani 1 1 d . . .
N2 N 0.6061(3) 0.4964(3) 0.10420(18) 0.0587(11) Uani 1 1 d . . .
N3 N 0.8037(4) 0.6293(3) 0.15235(19) 0.0565(11) Uani 1 1 d . . .
N4 N 0.8997(4) 0.4590(3) 0.1688(2) 0.0596(13) Uani 1 1 d . . .
N5 N 0.8743(4) 0.4587(3) 0.01460(19) 0.0566(12) Uani 1 1 d . . .
Si1 Si 0.82035(17) 0.38438(11) -0.03177(8) 0.0726(6) Uani 1 1 d . . .
Si2 Si 0.98945(15) 0.50817(14) -0.00364(8) 0.0781(5) Uani 1 1 d . . .
Y1 Y 0.78725(4) 0.50850(3) 0.09447(2) 0.04876(17) 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 N1 1.455(7) . ?
C1 C2 1.521(8) . ?
C1 C6 1.537(9) . ?
C1 H1 0.9800 . ?
C2 C3 1.538(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.472(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.512(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.507(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.455(7) . ?
C6 H6 0.9800 . ?
C7 C8 1.519(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.329(8) . ?
C8 C9 1.419(8) . ?
C9 C10 1.377(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.338(7) . ?
C10 C11 1.508(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.388(9) . ?
C12 C13 1.409(10) . ?
C12 N2 1.427(7) . ?
C13 C14 1.403(10) . ?
C13 C18 1.484(10) . ?
C14 C15 1.336(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.343(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.414(10) . ?
C16 H16 0.9300 . ?
C17 C20 1.502(11) . ?
C18 C19 1.426(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.474(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.519(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.327(7) . ?
C23 C24 1.426(8) . ?
C24 C25 1.370(9) . ?
C24 H24 0.9300 . ?
C25 N4 1.356(8) . ?
C25 C26 1.525(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N4 1.408(8) . ?
C27 C28 1.413(10) . ?
C27 C32 1.418(10) . ?
C28 C29 1.423(11) . ?
C28 C33 1.484(11) . ?
C29 C30 1.343(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.340(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(11) . ?
C31 H31 0.9300 . ?
C32 C35 1.453(11) . ?
C33 C34 1.517(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.361(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 Si1 1.878(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 Si1 1.880(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 Si1 1.874(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 Si2 1.876(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 Si2 1.867(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 Si2 1.875(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 Y1 2.320(4) . ?
N2 Y1 2.324(4) . ?
N3 Y1 2.317(4) . ?
N4 Y1 2.348(5) . ?
N5 Si2 1.708(5) . ?
N5 Si1 1.717(5) . ?
N5 Y1 2.268(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
N1 C1 C2 121.4(6) . . ?
N1 C1 C6 105.7(5) . . ?
C2 C1 C6 108.0(5) . . ?
N1 C1 H1 107.0 . . ?
C2 C1 H1 107.0 . . ?
C6 C1 H1 107.0 . . ?
C1 C2 C3 110.3(6) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 113.5(6) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 112.1(7) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 110.3(6) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 C5 114.9(5) . . ?
N3 C6 C1 109.1(4) . . ?
C5 C6 C1 110.4(6) . . ?
N3 C6 H6 107.4 . . ?
C5 C6 H6 107.4 . . ?
C1 C6 H6 107.4 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 119.6(5) . . ?
N1 C8 C7 124.7(6) . . ?
C9 C8 C7 115.7(6) . . ?
C10 C9 C8 130.1(6) . . ?
C10 C9 H9 115.0 . . ?
C8 C9 H9 115.0 . . ?
N2 C10 C9 122.4(6) . . ?
N2 C10 C11 119.0(5) . . ?
C9 C10 C11 118.6(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 122.0(6) . . ?
C17 C12 N2 120.2(6) . . ?
C13 C12 N2 117.7(6) . . ?
C14 C13 C12 116.2(7) . . ?
C14 C13 C18 120.9(7) . . ?
C12 C13 C18 122.9(7) . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 124.0(8) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C17 118.4(8) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C12 C17 C16 118.5(7) . . ?
C12 C17 C20 120.5(6) . . ?
C16 C17 C20 121.1(7) . . ?
C19 C18 C13 117.8(8) . . ?
C19 C18 H18A 107.9 . . ?
C13 C18 H18A 107.9 . . ?
C19 C18 H18B 107.9 . . ?
C13 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C17 119.2(7) . . ?
C21 C20 H20A 107.5 . . ?
C17 C20 H20A 107.5 . . ?
C21 C20 H20B 107.5 . . ?
C17 C20 H20B 107.5 . . ?
H20A C20 H20B 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 123.2(6) . . ?
N3 C23 C22 122.2(5) . . ?
C24 C23 C22 114.6(6) . . ?
C25 C24 C23 128.9(6) . . ?
C25 C24 H24 115.5 . . ?
C23 C24 H24 115.5 . . ?
N4 C25 C24 123.3(6) . . ?
N4 C25 C26 119.9(6) . . ?
C24 C25 C26 116.8(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 120.2(7) . . ?
N4 C27 C32 118.4(7) . . ?
C28 C27 C32 121.1(7) . . ?
C27 C28 C29 117.0(8) . . ?
C27 C28 C33 118.9(7) . . ?
C29 C28 C33 123.9(7) . . ?
C30 C29 C28 119.5(8) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 122.7(9) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 122.3(9) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C27 117.3(8) . . ?
C31 C32 C35 122.5(9) . . ?
C27 C32 C35 120.2(8) . . ?
C28 C33 C34 117.4(8) . . ?
C28 C33 H33A 108.0 . . ?
C34 C33 H33A 108.0 . . ?
C28 C33 H33B 108.0 . . ?
C34 C33 H33B 108.0 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 126.9(10) . . ?
C36 C35 H35A 105.6 . . ?
C32 C35 H35A 105.6 . . ?
C36 C35 H35B 105.6 . . ?
C32 C35 H35B 105.6 . . ?
H35A C35 H35B 106.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 N1 C1 129.0(5) . . ?
C8 N1 Y1 113.8(3) . . ?
C1 N1 Y1 114.4(4) . . ?
C10 N2 C12 119.7(5) . . ?
C10 N2 Y1 113.2(3) . . ?
C12 N2 Y1 127.0(4) . . ?
C23 N3 C6 120.2(5) . . ?
C23 N3 Y1 107.8(4) . . ?
C6 N3 Y1 120.7(4) . . ?
C25 N4 C27 116.9(5) . . ?
C25 N4 Y1 107.8(4) . . ?
C27 N4 Y1 135.2(4) . . ?
Si2 N5 Si1 120.1(3) . . ?
Si2 N5 Y1 117.3(2) . . ?
Si1 N5 Y1 122.1(3) . . ?
N5 Si1 C39 116.1(4) . . ?
N5 Si1 C37 110.3(3) . . ?
C39 Si1 C37 105.0(4) . . ?
N5 Si1 C38 113.7(3) . . ?
C39 Si1 C38 105.1(4) . . ?
C37 Si1 C38 105.8(4) . . ?
N5 Si2 C41 117.0(4) . . ?
N5 Si2 C42 110.9(3) . . ?
C41 Si2 C42 103.5(4) . . ?
N5 Si2 C40 112.3(4) . . ?
C41 Si2 C40 106.8(6) . . ?
C42 Si2 C40 105.4(4) . . ?
N5 Y1 N3 133.89(17) . . ?
N5 Y1 N1 94.33(16) . . ?
N3 Y1 N1 67.82(16) . . ?
N5 Y1 N2 122.22(17) . . ?
N3 Y1 N2 95.83(17) . . ?
N1 Y1 N2 77.14(17) . . ?
N5 Y1 N4 99.58(17) . . ?
N3 Y1 N4 78.78(16) . . ?
N1 Y1 N4 144.02(17) . . ?
N2 Y1 N4 120.61(16) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_111209a_0m
_database_code_depnum_ccdc_archive 'CCDC 1553835'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H68 N5 Si2 Yb'
_chemical_formula_weight         872.23

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   12.5546(11)
_cell_length_b                   15.7504(14)
_cell_length_c                   22.813(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4511.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9683
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.31

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_T_max  0.7520
_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            38677
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10314
_reflns_number_gt                9269
_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)+(0.0273P)²+4.2317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_chemical_absolute_configuration rmad
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(9)
_refine_ls_number_reflns         10314
_refine_ls_number_parameters     465
_refine_ls_number_restraints     913
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.009
_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 0.2089(5) 0.2118(3) 0.8747(2) 0.0632(10) Uani 1 1 d U . .
H1 H 0.2793 0.2329 0.8631 0.076 Uiso 1 1 calc R . .
C2 C 0.1278(5) 0.2764(3) 0.8549(3) 0.0794(14) Uani 1 1 d U . .
H2A H 0.0574 0.2593 0.8678 0.095 Uiso 1 1 calc R . .
H2B H 0.1274 0.2796 0.8124 0.095 Uiso 1 1 calc R . .
C3 C 0.1554(6) 0.3636(4) 0.8806(3) 0.0930(16) Uani 1 1 d U . .
H3A H 0.2213 0.3837 0.8633 0.112 Uiso 1 1 calc R . .
H3B H 0.0996 0.4036 0.8707 0.112 Uiso 1 1 calc R . .
C4 C 0.1674(6) 0.3603(4) 0.9447(3) 0.0895(16) Uani 1 1 d U . .
H4A H 0.0977 0.3524 0.9622 0.107 Uiso 1 1 calc R . .
H4B H 0.1947 0.4145 0.9582 0.107 Uiso 1 1 calc R . .
C5 C 0.2415(5) 0.2898(3) 0.9666(3) 0.0792(14) Uani 1 1 d U . .
H5A H 0.3141 0.3023 0.9548 0.095 Uiso 1 1 calc R . .
H5B H 0.2393 0.2875 1.0090 0.095 Uiso 1 1 calc R . .
C6 C 0.2084(5) 0.2045(3) 0.9416(2) 0.0601(10) Uani 1 1 d U . .
H6 H 0.1344 0.1947 0.9536 0.072 Uiso 1 1 calc R . .
C7 C 0.2893(6) 0.1783(4) 0.7590(3) 0.0854(16) Uani 1 1 d U . .
H7A H 0.3463 0.2028 0.7813 0.103 Uiso 1 1 calc R . .
H7B H 0.2396 0.2219 0.7482 0.103 Uiso 1 1 calc R . .
H7C H 0.3175 0.1523 0.7243 0.103 Uiso 1 1 calc R . .
C8 C 0.2329(4) 0.1118(3) 0.7957(2) 0.0632(12) Uani 1 1 d U . .
C9 C 0.2200(5) 0.0317(4) 0.7671(2) 0.0718(12) Uani 1 1 d U . .
H9 H 0.2643 0.0228 0.7350 0.086 Uiso 1 1 calc R . .
C10 C 0.1533(5) -0.0331(4) 0.7796(3) 0.0703(12) Uani 1 1 d U . .
C11 C 0.1285(6) -0.0966(4) 0.7305(3) 0.0917(19) Uani 1 1 d U . .
H11A H 0.0564 -0.0889 0.7176 0.110 Uiso 1 1 calc R . .
H11B H 0.1373 -0.1534 0.7450 0.110 Uiso 1 1 calc R . .
H11C H 0.1762 -0.0874 0.6983 0.110 Uiso 1 1 calc R . .
C12 C -0.0015(5) -0.0788(4) 0.8315(3) 0.0741(13) Uani 1 1 d U . .
C13 C -0.0186(5) -0.1600(4) 0.8545(3) 0.0806(14) Uani 1 1 d U . .
C14 C -0.1236(6) -0.1916(5) 0.8559(3) 0.0944(16) Uani 1 1 d U . .
H14 H -0.1381 -0.2452 0.8710 0.113 Uiso 1 1 calc R . .
C15 C -0.2032(7) -0.1419(5) 0.8346(3) 0.1052(16) Uani 1 1 d U . .
H15 H -0.2723 -0.1632 0.8358 0.126 Uiso 1 1 calc R . .
C16 C -0.1890(6) -0.0659(5) 0.8125(4) 0.1069(17) Uani 1 1 d U . .
H16 H -0.2472 -0.0357 0.7983 0.128 Uiso 1 1 calc R . .
C17 C -0.0885(6) -0.0303(5) 0.8100(3) 0.0930(15) Uani 1 1 d U . .
C18 C 0.0738(6) -0.2112(4) 0.8742(3) 0.0868(15) Uani 1 1 d U . .
H18A H 0.1054 -0.1826 0.9076 0.104 Uiso 1 1 calc R . .
H18B H 0.1263 -0.2107 0.8430 0.104 Uiso 1 1 calc R . .
C19 C 0.0547(7) -0.3023(4) 0.8912(4) 0.121(3) Uani 1 1 d U . .
H19A H 0.0191 -0.3312 0.8598 0.146 Uiso 1 1 calc R . .
H19B H 0.0111 -0.3042 0.9258 0.146 Uiso 1 1 calc R . .
H19C H 0.1216 -0.3295 0.8989 0.146 Uiso 1 1 calc R . .
C20 C -0.0673(7) 0.0544(5) 0.7854(4) 0.1082(17) Uani 1 1 d DU . .
H20A H -0.0431 0.0896 0.8177 0.130 Uiso 1 1 calc R . .
H20B H -0.0070 0.0481 0.7592 0.130 Uiso 1 1 calc R . .
C21 C -0.1402(10) 0.1000(8) 0.7564(5) 0.196(4) Uani 1 1 d DU . .
H21A H -0.1873 0.1268 0.7839 0.235 Uiso 1 1 calc R . .
H21B H -0.1805 0.0632 0.7312 0.235 Uiso 1 1 calc R . .
H21C H -0.1053 0.1426 0.7333 0.235 Uiso 1 1 calc R . .
C22 C 0.3399(5) 0.1637(4) 1.0548(2) 0.0818(17) Uani 1 1 d U . .
H22A H 0.2698 0.1815 1.0663 0.098 Uiso 1 1 calc R . .
H22B H 0.3834 0.2127 1.0476 0.098 Uiso 1 1 calc R . .
H22C H 0.3711 0.1304 1.0856 0.098 Uiso 1 1 calc R . .
C23 C 0.3327(4) 0.1107(3) 0.9994(2) 0.0575(11) Uani 1 1 d U . .
C24 C 0.4032(4) 0.0412(3) 0.9973(2) 0.0606(12) Uani 1 1 d U . .
H24 H 0.4280 0.0220 1.0333 0.073 Uiso 1 1 calc R . .
C25 C 0.4407(4) -0.0028(3) 0.9483(2) 0.0584(10) Uani 1 1 d U . .
C26 C 0.5454(5) -0.0494(4) 0.9539(3) 0.0732(15) Uani 1 1 d U . .
H26A H 0.5991 -0.0200 0.9318 0.088 Uiso 1 1 calc R . .
H26B H 0.5377 -0.1060 0.9390 0.088 Uiso 1 1 calc R . .
H26C H 0.5660 -0.0517 0.9944 0.088 Uiso 1 1 calc R . .
C27 C 0.4460(4) -0.0171(4) 0.8445(2) 0.0654(11) Uani 1 1 d U . .
C28 C 0.4389(5) -0.0938(4) 0.8139(3) 0.0740(13) Uani 1 1 d U . .
C29 C 0.4901(6) -0.1009(5) 0.7596(3) 0.0869(15) Uani 1 1 d U . .
H29 H 0.4859 -0.1512 0.7384 0.104 Uiso 1 1 calc R . .
C30 C 0.5467(6) -0.0332(5) 0.7379(3) 0.0910(15) Uani 1 1 d U . .
H30 H 0.5812 -0.0386 0.7020 0.109 Uiso 1 1 calc R . .
C31 C 0.5534(5) 0.0408(5) 0.7673(3) 0.0881(15) Uani 1 1 d U . .
H31 H 0.5907 0.0859 0.7510 0.106 Uiso 1 1 calc R . .
C32 C 0.5050(5) 0.0505(4) 0.8218(3) 0.0751(13) Uani 1 1 d U . .
C33 C 0.3779(6) -0.1672(4) 0.8401(3) 0.0859(15) Uani 1 1 d U . .
H33A H 0.4049 -0.1762 0.8795 0.103 Uiso 1 1 calc R . .
H33B H 0.3041 -0.1497 0.8439 0.103 Uiso 1 1 calc R . .
C34 C 0.3790(8) -0.2506(5) 0.8097(4) 0.122(3) Uani 1 1 d U . .
H34A H 0.4512 -0.2701 0.8060 0.146 Uiso 1 1 calc R . .
H34B H 0.3481 -0.2445 0.7714 0.146 Uiso 1 1 calc R . .
H34C H 0.3386 -0.2910 0.8320 0.146 Uiso 1 1 calc R . .
C35 C 0.5122(5) 0.1348(5) 0.8537(3) 0.0886(15) Uani 1 1 d U . .
H35A H 0.4886 0.1790 0.8270 0.106 Uiso 1 1 calc R . .
H35B H 0.4624 0.1335 0.8862 0.106 Uiso 1 1 calc R . .
C36 C 0.6113(8) 0.1578(6) 0.8754(4) 0.143(3) Uani 1 1 d U . .
H36A H 0.6646 0.1482 0.8460 0.172 Uiso 1 1 calc R . .
H36B H 0.6273 0.1244 0.9095 0.172 Uiso 1 1 calc R . .
H36C H 0.6106 0.2169 0.8859 0.172 Uiso 1 1 calc R . .
C37 C -0.0414(5) 0.0794(4) 0.9428(3) 0.0758(15) Uani 1 1 d U . .
H37A H -0.0915 0.0501 0.9183 0.114 Uiso 1 1 calc R . .
H37B H 0.0187 0.0969 0.9198 0.114 Uiso 1 1 calc R . .
H37C H -0.0750 0.1285 0.9596 0.114 Uiso 1 1 calc R . .
C38 C 0.0164(8) 0.0746(6) 1.0689(4) 0.142(3) Uani 1 1 d U . .
H38A H 0.0602 0.1229 1.0603 0.170 Uiso 1 1 calc R . .
H38B H 0.0483 0.0422 1.0999 0.170 Uiso 1 1 calc R . .
H38C H -0.0530 0.0934 1.0809 0.170 Uiso 1 1 calc R . .
C39 C -0.1131(7) -0.0640(6) 1.0148(5) 0.149(3) Uani 1 1 d U . .
H39A H -0.1051 -0.0928 1.0517 0.179 Uiso 1 1 calc R . .
H39B H -0.1171 -0.1051 0.9838 0.179 Uiso 1 1 calc R . .
H39C H -0.1772 -0.0308 1.0154 0.179 Uiso 1 1 calc R . .
C40 C 0.2320(6) -0.0686(5) 1.0997(3) 0.099(2) Uani 1 1 d U . .
H40A H 0.1752 -0.0516 1.1253 0.119 Uiso 1 1 calc R . .
H40B H 0.2746 -0.0200 1.0899 0.119 Uiso 1 1 calc R . .
H40C H 0.2755 -0.1101 1.1191 0.119 Uiso 1 1 calc R . .
C41 C 0.0801(7) -0.1993(5) 1.0573(4) 0.114(3) Uani 1 1 d U . .
H41A H 0.0394 -0.2203 1.0247 0.137 Uiso 1 1 calc R . .
H41B H 0.0328 -0.1753 1.0859 0.137 Uiso 1 1 calc R . .
H41C H 0.1195 -0.2451 1.0746 0.137 Uiso 1 1 calc R . .
C42 C 0.2833(6) -0.1757(4) 0.9947(3) 0.0803(16) Uani 1 1 d U . .
H42A H 0.3344 -0.1366 0.9788 0.096 Uiso 1 1 calc R . .
H42B H 0.2541 -0.2096 0.9637 0.096 Uiso 1 1 calc R . .
H42C H 0.3175 -0.2119 1.0228 0.096 Uiso 1 1 calc R . .
N1 N 0.1961(3) 0.1274(2) 0.84876(16) 0.0527(9) Uani 1 1 d . . .
N2 N 0.1019(3) -0.0412(3) 0.83218(17) 0.0554(10) Uani 1 1 d . . .
N3 N 0.2685(3) 0.1264(2) 0.95530(17) 0.0522(9) Uani 1 1 d . . .
N4 N 0.3877(3) -0.0055(2) 0.89707(16) 0.0588(9) Uani 1 1 d . . .
N5 N 0.1209(3) -0.0413(2) 0.98477(16) 0.0525(9) Uani 1 1 d . . .
Si1 Si 0.00405(12) 0.00737(13) 1.00243(6) 0.0722(4) Uani 1 1 d . . .
Si2 Si 0.17469(14) -0.11565(10) 1.03112(7) 0.0661(4) Uani 1 1 d . . .
Yb1 Yb 0.207044(14) 0.009740(11) 0.906630(8) 0.04443(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.463(6) . ?
C1 C2 1.509(7) . ?
C1 C6 1.532(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.533(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.471(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.532(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.517(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.477(6) . ?
C6 H6 0.9800 . ?
C7 C8 1.516(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.319(6) . ?
C8 C9 1.429(8) . ?
C9 C10 1.350(8) . ?
C9 Yb1 3.206(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.369(7) . ?
C10 C11 1.534(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.399(9) . ?
C12 C17 1.420(9) . ?
C12 N2 1.428(7) . ?
C13 C14 1.410(9) . ?
C13 C18 1.482(9) . ?
C14 C15 1.359(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.311(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(10) . ?
C16 H16 0.9300 . ?
C17 C20 1.472(10) . ?
C18 C19 1.505(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.339(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.516(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.313(6) . ?
C23 C24 1.409(7) . ?
C24 C25 1.397(7) . ?
C24 H24 0.9300 . ?
C25 N4 1.345(6) . ?
C25 C26 1.511(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C32 1.396(8) . ?
C27 C28 1.398(8) . ?
C27 N4 1.417(6) . ?
C28 C29 1.400(8) . ?
C28 C33 1.511(9) . ?
C29 C30 1.374(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.347(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(9) . ?
C31 H31 0.9300 . ?
C32 C35 1.517(9) . ?
C33 C34 1.485(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.389(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 Si1 1.861(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 Si1 1.856(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 Si1 1.873(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 Si2 1.875(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 Si2 1.871(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 Si2 1.855(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 Yb1 2.280(4) . ?
N2 Yb1 2.296(4) . ?
N3 Yb1 2.282(4) . ?
N4 Yb1 2.292(4) . ?
N5 Si1 1.704(4) . ?
N5 Si2 1.716(4) . ?
N5 Yb1 2.235(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
N1 C1 C2 114.7(5) . . ?
N1 C1 C6 109.6(4) . . ?
C2 C1 C6 110.2(5) . . ?
N1 C1 H1 107.4 . . ?
C2 C1 H1 107.4 . . ?
C6 C1 H1 107.4 . . ?
C1 C2 C3 109.7(5) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 111.9(6) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 114.2(6) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 110.7(5) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 C5 121.2(5) . . ?
N3 C6 C1 105.7(4) . . ?
C5 C6 C1 107.9(5) . . ?
N3 C6 H6 107.1 . . ?
C5 C6 H6 107.1 . . ?
C1 C6 H6 107.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 123.0(5) . . ?
N1 C8 C7 122.8(5) . . ?
C9 C8 C7 114.3(5) . . ?
C10 C9 C8 129.9(5) . . ?
C10 C9 Yb1 71.2(3) . . ?
C8 C9 Yb1 69.4(3) . . ?
C10 C9 H9 115.1 . . ?
C8 C9 H9 115.1 . . ?
Yb1 C9 H9 142.7 . . ?
C9 C10 N2 123.2(5) . . ?
C9 C10 C11 117.8(5) . . ?
N2 C10 C11 118.9(5) . . ?
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 . . ?
C13 C12 C17 120.3(6) . . ?
C13 C12 N2 120.9(6) . . ?
C17 C12 N2 118.7(6) . . ?
C12 C13 C14 118.3(7) . . ?
C12 C13 C18 119.5(6) . . ?
C14 C13 C18 122.2(7) . . ?
C15 C14 C13 118.5(8) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C16 C15 C14 124.3(8) . . ?
C16 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C15 C16 C17 120.7(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 118.0(7) . . ?
C16 C17 C20 123.3(7) . . ?
C12 C17 C20 118.7(7) . . ?
C13 C18 C19 118.2(6) . . ?
C13 C18 H18A 107.8 . . ?
C19 C18 H18A 107.8 . . ?
C13 C18 H18B 107.8 . . ?
C19 C18 H18B 107.8 . . ?
H18A C18 H18B 107.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C17 123.4(9) . . ?
C21 C20 H20A 106.5 . . ?
C17 C20 H20A 106.5 . . ?
C21 C20 H20B 106.5 . . ?
C17 C20 H20B 106.5 . . ?
H20A C20 H20B 106.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 120.4(4) . . ?
N3 C23 C22 124.9(5) . . ?
C24 C23 C22 114.8(5) . . ?
C25 C24 C23 128.7(5) . . ?
C25 C24 H24 115.7 . . ?
C23 C24 H24 115.7 . . ?
N4 C25 C24 123.0(4) . . ?
N4 C25 C26 119.2(4) . . ?
C24 C25 C26 117.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 120.5(5) . . ?
C32 C27 N4 119.3(5) . . ?
C28 C27 N4 120.1(5) . . ?
C27 C28 C29 118.8(6) . . ?
C27 C28 C33 119.7(5) . . ?
C29 C28 C33 121.5(6) . . ?
C30 C29 C28 119.6(7) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 121.6(6) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 120.9(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 118.6(6) . . ?
C31 C32 C35 119.9(6) . . ?
C27 C32 C35 121.4(6) . . ?
C34 C33 C28 119.1(6) . . ?
C34 C33 H33A 107.5 . . ?
C28 C33 H33A 107.5 . . ?
C34 C33 H33B 107.5 . . ?
C28 C33 H33B 107.5 . . ?
H33A C33 H33B 107.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 117.0(7) . . ?
C36 C35 H35A 108.1 . . ?
C32 C35 H35A 108.1 . . ?
C36 C35 H35B 108.1 . . ?
C32 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 N1 C1 120.1(4) . . ?
C8 N1 Yb1 111.0(3) . . ?
C1 N1 Yb1 119.8(3) . . ?
C10 N2 C12 117.3(4) . . ?
C10 N2 Yb1 110.2(3) . . ?
C12 N2 Yb1 132.6(4) . . ?
C23 N3 C6 129.3(4) . . ?
C23 N3 Yb1 115.4(3) . . ?
C6 N3 Yb1 113.2(3) . . ?
C25 N4 C27 119.0(4) . . ?
C25 N4 Yb1 113.8(3) . . ?
C27 N4 Yb1 127.2(3) . . ?
Si1 N5 Si2 120.0(2) . . ?
Si1 N5 Yb1 116.3(2) . . ?
Si2 N5 Yb1 123.2(2) . . ?
N5 Si1 C38 112.2(3) . . ?
N5 Si1 C37 111.5(2) . . ?
C38 Si1 C37 106.0(4) . . ?
N5 Si1 C39 116.2(3) . . ?
C38 Si1 C39 106.5(5) . . ?
C37 Si1 C39 103.6(4) . . ?
N5 Si2 C42 111.2(2) . . ?
N5 Si2 C41 115.3(3) . . ?
C42 Si2 C41 104.5(3) . . ?
N5 Si2 C40 113.3(3) . . ?
C42 Si2 C40 107.0(3) . . ?
C41 Si2 C40 104.8(4) . . ?
N5 Yb1 N1 136.52(15) . . ?
N5 Yb1 N3 93.75(14) . . ?
N1 Yb1 N3 69.35(14) . . ?
N5 Yb1 N4 121.14(14) . . ?
N1 Yb1 N4 95.13(15) . . ?
N3 Yb1 N4 78.20(13) . . ?
N5 Yb1 N2 100.74(14) . . ?
N1 Yb1 N2 79.70(14) . . ?
N3 Yb1 N2 146.73(14) . . ?
N4 Yb1 N2 117.52(14) . . ?
N5 Yb1 C9 148.81(15) . . ?
N1 Yb1 C9 48.73(14) . . ?
N3 Yb1 C9 112.28(15) . . ?
N4 Yb1 C9 82.33(14) . . ?
N2 Yb1 C9 48.12(15) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_120625a_0m
_database_code_depnum_ccdc_archive 'CCDC 1553833'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H68 N5 Nd Si2'
_chemical_formula_weight         843.43

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   12.4507(11)
_cell_length_b                   16.3478(15)
_cell_length_c                   22.550(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4589.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorelss
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8387
_exptl_absorpt_correction_T_max  0.8679
_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            39779
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.57
_reflns_number_total             10517
_reflns_number_gt                9377
_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)+(0.0849P)²+0.2371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_chemical_absolute_configuration rmad
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(14)
_refine_ls_number_reflns         10517
_refine_ls_number_parameters     465
_refine_ls_number_restraints     884
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2376(5) 0.7896(3) 0.1350(3) 0.0901(13) Uani 1 1 d U . .
H1 H 0.3041 0.7690 0.1528 0.108 Uiso 1 1 calc R . .
C2 C 0.1464(7) 0.7295(4) 0.1535(4) 0.1136(18) Uani 1 1 d U . .
H2A H 0.0783 0.7462 0.1365 0.136 Uiso 1 1 calc R . .
H2B H 0.1392 0.7278 0.1963 0.136 Uiso 1 1 calc R . .
C3 C 0.1807(7) 0.6439(5) 0.1291(4) 0.1243(19) Uani 1 1 d U . .
H3A H 0.2412 0.6245 0.1522 0.149 Uiso 1 1 calc R . .
H3B H 0.1219 0.6059 0.1353 0.149 Uiso 1 1 calc R . .
C4 C 0.2097(7) 0.6415(4) 0.0678(4) 0.1227(19) Uani 1 1 d U . .
H4A H 0.1454 0.6498 0.0443 0.147 Uiso 1 1 calc R . .
H4B H 0.2371 0.5874 0.0587 0.147 Uiso 1 1 calc R . .
C5 C 0.2963(7) 0.7067(4) 0.0485(4) 0.1140(17) Uani 1 1 d U . .
H5A H 0.3646 0.6948 0.0672 0.137 Uiso 1 1 calc R . .
H5B H 0.3061 0.7052 0.0058 0.137 Uiso 1 1 calc R . .
C6 C 0.2558(5) 0.7919(3) 0.0678(3) 0.0922(13) Uani 1 1 d U . .
H6 H 0.1860 0.8011 0.0488 0.111 Uiso 1 1 calc R . .
C7 C 0.3255(6) 0.8325(4) 0.2477(3) 0.0943(18) Uani 1 1 d U . .
H7A H 0.2818 0.7857 0.2563 0.141 Uiso 1 1 calc R . .
H7B H 0.3467 0.8584 0.2840 0.141 Uiso 1 1 calc R . .
H7C H 0.3883 0.8155 0.2263 0.141 Uiso 1 1 calc R . .
C8 C 0.2618(4) 0.8926(3) 0.2103(2) 0.0701(10) Uani 1 1 d U . .
C9 C 0.2550(4) 0.9732(3) 0.23359(19) 0.0688(10) Uani 1 1 d U . .
H9 H 0.3085 0.9870 0.2606 0.083 Uiso 1 1 calc R . .
C10 C 0.1792(4) 1.0355(4) 0.2219(2) 0.0709(11) Uani 1 1 d U . .
C11 C 0.1576(6) 1.0946(5) 0.2716(2) 0.0942(17) Uani 1 1 d U . .
H11A H 0.1163 1.1398 0.2569 0.141 Uiso 1 1 calc R . .
H11B H 0.2245 1.1142 0.2872 0.141 Uiso 1 1 calc R . .
H11C H 0.1181 1.0674 0.3024 0.141 Uiso 1 1 calc R . .
C12 C 0.0291(5) 1.0827(4) 0.1681(2) 0.0812(12) Uani 1 1 d U . .
C13 C -0.0635(5) 1.0441(5) 0.1840(3) 0.0963(15) Uani 1 1 d U . .
C14 C -0.1631(6) 1.0858(6) 0.1801(3) 0.1128(17) Uani 1 1 d U . .
H14 H -0.2269 1.0599 0.1904 0.135 Uiso 1 1 calc R . .
C15 C -0.1630(7) 1.1645(6) 0.1611(3) 0.1103(16) Uani 1 1 d U . .
H15 H -0.2284 1.1917 0.1579 0.132 Uiso 1 1 calc R . .
C16 C -0.0714(7) 1.2054(6) 0.1464(3) 0.1075(17) Uani 1 1 d U . .
H16 H -0.0740 1.2602 0.1354 0.129 Uiso 1 1 calc R . .
C17 C 0.0267(6) 1.1635(4) 0.1482(2) 0.0932(14) Uani 1 1 d U . .
C18 C -0.0680(7) 0.9562(6) 0.2022(4) 0.1171(17) Uani 1 1 d U . .
H18A H -0.1320 0.9318 0.1852 0.140 Uiso 1 1 calc R . .
H18B H -0.0063 0.9282 0.1855 0.140 Uiso 1 1 calc R . .
C19 C -0.0692(9) 0.9431(8) 0.2634(5) 0.152(3) Uani 1 1 d U . .
H19A H -0.0021 0.9605 0.2801 0.228 Uiso 1 1 calc R . .
H19B H -0.0796 0.8859 0.2712 0.228 Uiso 1 1 calc R . .
H19C H -0.1268 0.9739 0.2808 0.228 Uiso 1 1 calc R . .
C20 C 0.1303(7) 1.2059(5) 0.1299(3) 0.1073(16) Uani 1 1 d U . .
H20A H 0.1793 1.2032 0.1633 0.129 Uiso 1 1 calc R . .
H20B H 0.1621 1.1741 0.0981 0.129 Uiso 1 1 calc R . .
C21 C 0.1254(10) 1.2924(6) 0.1100(5) 0.161(3) Uani 1 1 d U . .
H21A H 0.0788 1.2966 0.0763 0.242 Uiso 1 1 calc R . .
H21B H 0.1961 1.3106 0.0994 0.242 Uiso 1 1 calc R . .
H21C H 0.0981 1.3258 0.1416 0.242 Uiso 1 1 calc R . .
C22 C 0.3712(7) 0.8361(5) -0.0479(3) 0.120(2) Uani 1 1 d U . .
H22A H 0.4173 0.7891 -0.0475 0.179 Uiso 1 1 calc R . .
H22B H 0.3916 0.8717 -0.0798 0.179 Uiso 1 1 calc R . .
H22C H 0.2981 0.8189 -0.0533 0.179 Uiso 1 1 calc R . .
C23 C 0.3813(5) 0.8812(4) 0.0103(3) 0.0849(14) Uani 1 1 d U . .
C24 C 0.4551(5) 0.9458(4) 0.0116(3) 0.0828(13) Uani 1 1 d U . .
H24 H 0.4738 0.9682 -0.0249 0.099 Uiso 1 1 calc R . .
C25 C 0.5047(4) 0.9812(4) 0.0623(2) 0.0779(12) Uani 1 1 d U . .
C26 C 0.6146(5) 1.0175(5) 0.0549(3) 0.1001(18) Uani 1 1 d U . .
H26A H 0.6092 1.0761 0.0535 0.150 Uiso 1 1 calc R . .
H26B H 0.6460 0.9979 0.0187 0.150 Uiso 1 1 calc R . .
H26C H 0.6590 1.0018 0.0878 0.150 Uiso 1 1 calc R . .
C27 C 0.5181(4) 0.9866(4) 0.1683(2) 0.0771(10) Uani 1 1 d U . .
C28 C 0.5743(5) 0.9181(5) 0.1861(3) 0.0929(14) Uani 1 1 d U . .
C29 C 0.6250(6) 0.9211(5) 0.2423(3) 0.1014(16) Uani 1 1 d U . .
H29 H 0.6669 0.8773 0.2549 0.122 Uiso 1 1 calc R . .
C30 C 0.6130(5) 0.9869(5) 0.2777(3) 0.1008(15) Uani 1 1 d U . .
H30 H 0.6442 0.9864 0.3152 0.121 Uiso 1 1 calc R . .
C31 C 0.5595(5) 1.0507(5) 0.2611(3) 0.0956(15) Uani 1 1 d U . .
H31 H 0.5557 1.0958 0.2861 0.115 Uiso 1 1 calc R . .
C32 C 0.5067(5) 1.0531(4) 0.2058(3) 0.0874(13) Uani 1 1 d U . .
C33 C 0.5850(7) 0.8456(5) 0.1473(4) 0.1112(17) Uani 1 1 d DU . .
H33A H 0.5136 0.8219 0.1450 0.133 Uiso 1 1 calc R . .
H33B H 0.6003 0.8670 0.1081 0.133 Uiso 1 1 calc R . .
C34 C 0.6530(11) 0.7810(7) 0.1545(6) 0.180(4) Uani 1 1 d DU . .
H34A H 0.7248 0.8009 0.1603 0.269 Uiso 1 1 calc R . .
H34B H 0.6508 0.7470 0.1198 0.269 Uiso 1 1 calc R . .
H34C H 0.6313 0.7497 0.1885 0.269 Uiso 1 1 calc R . .
C35 C 0.4394(6) 1.1265(5) 0.1897(3) 0.0968(15) Uani 1 1 d U . .
H35A H 0.3874 1.1098 0.1601 0.116 Uiso 1 1 calc R . .
H35B H 0.3997 1.1433 0.2246 0.116 Uiso 1 1 calc R . .
C36 C 0.4969(8) 1.1963(6) 0.1674(4) 0.142(3) Uani 1 1 d U . .
H36A H 0.5558 1.2087 0.1934 0.213 Uiso 1 1 calc R . .
H36B H 0.4494 1.2424 0.1653 0.213 Uiso 1 1 calc R . .
H36C H 0.5240 1.1843 0.1285 0.213 Uiso 1 1 calc R . .
C37 C 0.0112(5) 0.9235(5) 0.0448(3) 0.1012(19) Uani 1 1 d U . .
H37A H 0.0287 0.8701 0.0300 0.152 Uiso 1 1 calc R . .
H37B H -0.0652 0.9281 0.0494 0.152 Uiso 1 1 calc R . .
H37C H 0.0455 0.9316 0.0825 0.152 Uiso 1 1 calc R . .
C38 C -0.0561(7) 1.0755(6) -0.0105(5) 0.141(3) Uani 1 1 d U . .
H38A H -0.1038 1.0638 0.0219 0.212 Uiso 1 1 calc R . .
H38B H -0.0940 1.0696 -0.0473 0.212 Uiso 1 1 calc R . .
H38C H -0.0299 1.1305 -0.0069 0.212 Uiso 1 1 calc R . .
C39 C 0.0643(8) 0.9535(7) -0.0830(3) 0.145(3) Uani 1 1 d U . .
H39A H 0.0909 0.9919 -0.1116 0.218 Uiso 1 1 calc R . .
H39B H -0.0066 0.9362 -0.0942 0.218 Uiso 1 1 calc R . .
H39C H 0.1111 0.9069 -0.0815 0.218 Uiso 1 1 calc R . .
C40 C 0.1639(8) 1.2018(5) -0.0525(4) 0.128(3) Uani 1 1 d U . .
H40A H 0.1063 1.1821 -0.0769 0.191 Uiso 1 1 calc R . .
H40B H 0.2077 1.2388 -0.0750 0.191 Uiso 1 1 calc R . .
H40C H 0.1347 1.2299 -0.0187 0.191 Uiso 1 1 calc R . .
C41 C 0.3122(7) 1.0715(5) -0.0957(3) 0.115(2) Uani 1 1 d U . .
H41A H 0.3534 1.0239 -0.0855 0.172 Uiso 1 1 calc R . .
H41B H 0.3586 1.1120 -0.1128 0.172 Uiso 1 1 calc R . .
H41C H 0.2577 1.0567 -0.1239 0.172 Uiso 1 1 calc R . .
C42 C 0.3560(5) 1.1604(4) 0.0189(3) 0.0894(16) Uani 1 1 d U . .
H42A H 0.3253 1.1855 0.0534 0.134 Uiso 1 1 calc R . .
H42B H 0.3932 1.2009 -0.0041 0.134 Uiso 1 1 calc R . .
H42C H 0.4055 1.1185 0.0308 0.134 Uiso 1 1 calc R . .
N1 N 0.2212(4) 0.8714(2) 0.15809(18) 0.0681(10) Uani 1 1 d . . .
N2 N 0.1273(3) 1.0391(2) 0.17059(14) 0.0615(9) Uani 1 1 d . . .
N3 N 0.3211(4) 0.8633(3) 0.0573(2) 0.0788(12) Uani 1 1 d . . .
N4 N 0.4562(3) 0.9817(3) 0.11510(16) 0.0716(10) Uani 1 1 d . . .
N5 N 0.1797(3) 1.0416(3) 0.01317(15) 0.0630(9) Uani 1 1 d . . .
Nd1 Nd 0.263982(17) 0.989592(14) 0.099401(9) 0.05345(8) Uani 1 1 d . . .
Si1 Si 0.05919(12) 1.00292(10) -0.00868(6) 0.0752(4) Uani 1 1 d . . .
Si2 Si 0.24684(15) 1.11408(9) -0.02698(6) 0.0769(4) 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 N1 1.449(7) . ?
C1 C6 1.532(10) . ?
C1 C2 1.559(10) . ?
C1 H1 0.9800 . ?
C2 C3 1.563(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.428(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.577(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.544(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.442(8) . ?
C6 H6 0.9800 . ?
C7 C8 1.517(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.327(6) . ?
C8 C9 1.422(7) . ?
C9 C10 1.414(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.326(6) . ?
C10 C11 1.503(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.362(9) . ?
C12 C17 1.395(9) . ?
C12 N2 1.418(6) . ?
C13 C14 1.418(9) . ?
C13 C18 1.495(12) . ?
C14 C15 1.355(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(9) . ?
C16 H16 0.9300 . ?
C17 C20 1.521(11) . ?
C18 C19 1.397(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.484(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.509(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.331(8) . ?
C23 C24 1.401(9) . ?
C24 C25 1.423(7) . ?
C24 H24 0.9300 . ?
C25 N4 1.335(6) . ?
C25 C26 1.502(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.380(9) . ?
C27 C32 1.385(8) . ?
C27 N4 1.428(6) . ?
C28 C29 1.417(9) . ?
C28 C33 1.479(10) . ?
C29 C30 1.348(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.294(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.410(8) . ?
C31 H31 0.9300 . ?
C32 C35 1.508(10) . ?
C33 C34 1.362(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.438(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 Si1 1.870(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 Si1 1.862(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 Si1 1.861(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 Si2 1.859(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 Si2 1.885(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 Si2 1.868(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 Nd1 2.402(4) . ?
N2 Nd1 2.475(4) . ?
N3 Nd1 2.382(4) . ?
N4 Nd1 2.423(4) . ?
N5 Si1 1.701(4) . ?
N5 Si2 1.709(4) . ?
N5 Nd1 2.368(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
N1 C1 C6 110.7(5) . . ?
N1 C1 C2 112.5(6) . . ?
C6 C1 C2 112.8(6) . . ?
N1 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
C2 C1 H1 106.8 . . ?
C1 C2 C3 105.7(7) . . ?
C1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C2 115.7(8) . . ?
C4 C3 H3A 108.3 . . ?
C2 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 C5 115.0(7) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C4 108.0(6) . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N3 C6 C1 105.4(5) . . ?
N3 C6 C5 120.0(6) . . ?
C1 C6 C5 107.8(6) . . ?
N3 C6 H6 107.7 . . ?
C1 C6 H6 107.7 . . ?
C5 C6 H6 107.7 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 123.1(4) . . ?
N1 C8 C7 121.6(5) . . ?
C9 C8 C7 115.2(5) . . ?
C10 C9 C8 129.7(4) . . ?
C10 C9 H9 115.1 . . ?
C8 C9 H9 115.1 . . ?
N2 C10 C9 121.2(4) . . ?
N2 C10 C11 122.4(5) . . ?
C9 C10 C11 116.3(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 120.4(6) . . ?
C13 C12 N2 119.1(6) . . ?
C17 C12 N2 120.5(6) . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 C18 123.3(6) . . ?
C14 C13 C18 116.5(8) . . ?
C15 C14 C13 118.4(8) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 122.8(7) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 118.9(8) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C12 C17 C16 119.4(8) . . ?
C12 C17 C20 120.0(6) . . ?
C16 C17 C20 120.6(7) . . ?
C19 C18 C13 114.8(9) . . ?
C19 C18 H18A 108.6 . . ?
C13 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C13 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C17 118.7(8) . . ?
C21 C20 H20A 107.6 . . ?
C17 C20 H20A 107.6 . . ?
C21 C20 H20B 107.6 . . ?
C17 C20 H20B 107.6 . . ?
H20A C20 H20B 107.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 121.2(5) . . ?
N3 C23 C22 122.5(6) . . ?
C24 C23 C22 116.2(7) . . ?
C23 C24 C25 127.5(6) . . ?
C23 C24 H24 116.2 . . ?
C25 C24 H24 116.2 . . ?
N4 C25 C24 121.5(5) . . ?
N4 C25 C26 120.5(5) . . ?
C24 C25 C26 117.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 120.8(5) . . ?
C28 C27 N4 118.1(5) . . ?
C32 C27 N4 120.1(5) . . ?
C27 C28 C29 117.2(7) . . ?
C27 C28 C33 121.6(6) . . ?
C29 C28 C33 121.1(7) . . ?
C30 C29 C28 120.6(7) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 121.9(6) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 121.2(7) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 118.1(7) . . ?
C27 C32 C35 122.3(5) . . ?
C31 C32 C35 119.6(6) . . ?
C34 C33 C28 127.3(8) . . ?
C34 C33 H33A 105.5 . . ?
C28 C33 H33A 105.5 . . ?
C34 C33 H33B 105.5 . . ?
C28 C33 H33B 105.5 . . ?
H33A C33 H33B 106.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 116.0(7) . . ?
C36 C35 H35A 108.3 . . ?
C32 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C32 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 N1 C1 120.4(4) . . ?
C8 N1 Nd1 101.2(3) . . ?
C1 N1 Nd1 120.8(4) . . ?
C10 N2 C12 118.5(4) . . ?
C10 N2 Nd1 102.5(3) . . ?
C12 N2 Nd1 137.0(3) . . ?
C23 N3 C6 128.8(5) . . ?
C23 N3 Nd1 107.2(4) . . ?
C6 N3 Nd1 117.9(4) . . ?
C25 N4 C27 120.4(4) . . ?
C25 N4 Nd1 108.4(3) . . ?
C27 N4 Nd1 130.8(3) . . ?
Si1 N5 Si2 122.4(2) . . ?
Si1 N5 Nd1 119.7(2) . . ?
Si2 N5 Nd1 117.8(2) . . ?
N5 Nd1 N3 96.67(15) . . ?
N5 Nd1 N1 130.03(14) . . ?
N3 Nd1 N1 65.70(17) . . ?
N5 Nd1 N4 125.24(14) . . ?
N3 Nd1 N4 73.56(15) . . ?
N1 Nd1 N4 95.48(15) . . ?
N5 Nd1 N2 96.36(13) . . ?
N3 Nd1 N2 138.35(16) . . ?
N1 Nd1 N2 75.70(14) . . ?
N4 Nd1 N2 127.00(12) . . ?
N5 Si1 C39 113.1(3) . . ?
N5 Si1 C38 116.7(3) . . ?
C39 Si1 C38 106.5(5) . . ?
N5 Si1 C37 110.7(2) . . ?
C39 Si1 C37 106.9(4) . . ?
C38 Si1 C37 102.1(4) . . ?
N5 Si2 C40 115.3(3) . . ?
N5 Si2 C42 110.1(2) . . ?
C40 Si2 C42 105.2(4) . . ?
N5 Si2 C41 113.0(3) . . ?
C40 Si2 C41 105.7(4) . . ?
C42 Si2 C41 106.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.377
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.112
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_111014b_0m
_database_code_depnum_ccdc_archive 'CCDC 1553834'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H68 Dy N5 Si2'
_chemical_formula_weight         861.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   12.7402(9)
_cell_length_b                   15.6814(11)
_cell_length_c                   22.7852(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4552.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_T_max  0.6167
_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            39442
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.65
_reflns_number_total             10562
_reflns_number_gt                9294
_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)+(0.0650P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_chemical_absolute_configuration rmad
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_number_reflns         10562
_refine_ls_number_parameters     465
_refine_ls_number_restraints     914
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.089
_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 0.7873(5) 0.2133(3) 0.1273(2) 0.0679(10) Uani 1 1 d U . .
H1 H 0.7184 0.2339 0.1401 0.081 Uiso 1 1 calc R . .
C2 C 0.8683(5) 0.2787(3) 0.1464(3) 0.0851(13) Uani 1 1 d U . .
H2A H 0.8710 0.2809 0.1889 0.102 Uiso 1 1 calc R . .
H2B H 0.9370 0.2618 0.1322 0.102 Uiso 1 1 calc R . .
C3 C 0.8413(6) 0.3650(4) 0.1228(3) 0.0980(16) Uani 1 1 d U . .
H3A H 0.8965 0.4049 0.1332 0.118 Uiso 1 1 calc R . .
H3B H 0.7767 0.3846 0.1408 0.118 Uiso 1 1 calc R . .
C4 C 0.8280(6) 0.3640(4) 0.0566(3) 0.0966(16) Uani 1 1 d U . .
H4A H 0.8958 0.3549 0.0383 0.116 Uiso 1 1 calc R . .
H4B H 0.8018 0.4190 0.0437 0.116 Uiso 1 1 calc R . .
C5 C 0.7508(5) 0.2930(3) 0.0364(3) 0.0824(13) Uani 1 1 d U . .
H5A H 0.6806 0.3060 0.0502 0.099 Uiso 1 1 calc R . .
H5B H 0.7491 0.2907 -0.0061 0.099 Uiso 1 1 calc R . .
C6 C 0.7851(4) 0.2073(3) 0.0605(2) 0.0653(10) Uani 1 1 d U . .
H6 H 0.8572 0.1973 0.0472 0.078 Uiso 1 1 calc R . .
C7 C 0.7031(6) 0.1760(4) 0.2413(3) 0.0851(15) Uani 1 1 d U . .
H7A H 0.7516 0.2128 0.2613 0.128 Uiso 1 1 calc R . .
H7B H 0.6600 0.1472 0.2695 0.128 Uiso 1 1 calc R . .
H7C H 0.6596 0.2093 0.2156 0.128 Uiso 1 1 calc R . .
C8 C 0.7644(4) 0.1100(3) 0.2050(2) 0.0694(11) Uani 1 1 d U . .
C9 C 0.7756(5) 0.0285(4) 0.2325(2) 0.0768(12) Uani 1 1 d U . .
H9 H 0.7278 0.0158 0.2620 0.092 Uiso 1 1 calc R . .
C10 C 0.8486(5) -0.0331(4) 0.2203(2) 0.0809(12) Uani 1 1 d U . .
C11 C 0.8692(6) -0.0979(4) 0.2698(2) 0.0986(18) Uani 1 1 d U . .
H11A H 0.9013 -0.1481 0.2537 0.148 Uiso 1 1 calc R . .
H11B H 0.8039 -0.1130 0.2881 0.148 Uiso 1 1 calc R . .
H11C H 0.9152 -0.0731 0.2984 0.148 Uiso 1 1 calc R . .
C12 C 1.0011(5) -0.0793(4) 0.1693(3) 0.0831(13) Uani 1 1 d U . .
C13 C 1.0854(6) -0.0282(5) 0.1920(3) 0.1025(16) Uani 1 1 d U . .
C14 C 1.1853(7) -0.0679(6) 0.1874(4) 0.1168(18) Uani 1 1 d U . .
H14 H 1.2436 -0.0385 0.2015 0.140 Uiso 1 1 calc R . .
C15 C 1.1996(7) -0.1421(5) 0.1648(3) 0.1105(17) Uani 1 1 d U . .
H15 H 1.2678 -0.1630 0.1625 0.133 Uiso 1 1 calc R . .
C16 C 1.1211(6) -0.1911(5) 0.1444(3) 0.1067(17) Uani 1 1 d U . .
H16 H 1.1350 -0.2451 0.1294 0.128 Uiso 1 1 calc R . .
C17 C 1.0178(5) -0.1596(4) 0.1459(3) 0.0888(14) Uani 1 1 d U . .
C18 C 1.0638(8) 0.0526(6) 0.2185(5) 0.1325(16) Uani 1 1 d DU . .
H18A H 1.0164 0.0812 0.1916 0.159 Uiso 1 1 calc R . .
H18B H 1.0227 0.0397 0.2532 0.159 Uiso 1 1 calc R . .
C19 C 1.1332(8) 0.1131(6) 0.2356(4) 0.1409(18) Uani 1 1 d DU . .
H19A H 1.0988 0.1531 0.2610 0.211 Uiso 1 1 calc R . .
H19B H 1.1598 0.1423 0.2017 0.211 Uiso 1 1 calc R . .
H19C H 1.1903 0.0867 0.2562 0.211 Uiso 1 1 calc R . .
C20 C 0.9241(6) -0.2099(4) 0.1255(3) 0.0938(15) Uani 1 1 d U . .
H20A H 0.8932 -0.1803 0.0924 0.113 Uiso 1 1 calc R . .
H20B H 0.8725 -0.2101 0.1568 0.113 Uiso 1 1 calc R . .
C21 C 0.9444(8) -0.3016(5) 0.1074(4) 0.130(3) Uani 1 1 d U . .
H21A H 0.9882 -0.3025 0.0732 0.195 Uiso 1 1 calc R . .
H21B H 0.8789 -0.3291 0.0988 0.195 Uiso 1 1 calc R . .
H21C H 0.9789 -0.3312 0.1389 0.195 Uiso 1 1 calc R . .
C22 C 0.6554(6) 0.1661(4) -0.0529(2) 0.0890(17) Uani 1 1 d U . .
H22A H 0.6234 0.2201 -0.0442 0.133 Uiso 1 1 calc R . .
H22B H 0.6140 0.1366 -0.0816 0.133 Uiso 1 1 calc R . .
H22C H 0.7248 0.1753 -0.0680 0.133 Uiso 1 1 calc R . .
C23 C 0.6615(4) 0.1133(3) 0.0025(2) 0.0661(11) Uani 1 1 d U . .
C24 C 0.5909(4) 0.0426(3) 0.0045(2) 0.0668(11) Uani 1 1 d U . .
H24 H 0.5677 0.0225 -0.0316 0.080 Uiso 1 1 calc R . .
C25 C 0.5523(4) -0.0002(3) 0.0534(2) 0.0676(10) Uani 1 1 d U . .
C26 C 0.4502(5) -0.0472(4) 0.0471(3) 0.0879(16) Uani 1 1 d U . .
H26A H 0.4608 -0.1065 0.0557 0.132 Uiso 1 1 calc R . .
H26B H 0.4248 -0.0411 0.0077 0.132 Uiso 1 1 calc R . .
H26C H 0.3997 -0.0239 0.0740 0.132 Uiso 1 1 calc R . .
C27 C 0.5440(4) -0.0155(4) 0.1573(2) 0.0704(10) Uani 1 1 d U . .
C28 C 0.4864(5) 0.0531(4) 0.1806(3) 0.0845(13) Uani 1 1 d U . .
C29 C 0.4382(6) 0.0423(5) 0.2335(3) 0.0968(15) Uani 1 1 d U . .
H29 H 0.3987 0.0866 0.2494 0.116 Uiso 1 1 calc R . .
C30 C 0.4473(6) -0.0323(5) 0.2633(3) 0.1025(16) Uani 1 1 d U . .
H30 H 0.4147 -0.0372 0.2997 0.123 Uiso 1 1 calc R . .
C31 C 0.5017(6) -0.0999(5) 0.2422(3) 0.0984(16) Uani 1 1 d U . .
H31 H 0.5044 -0.1505 0.2635 0.118 Uiso 1 1 calc R . .
C32 C 0.5547(5) -0.0934(4) 0.1875(3) 0.0854(13) Uani 1 1 d U . .
C33 C 0.4771(5) 0.1361(5) 0.1490(3) 0.0970(16) Uani 1 1 d U . .
H33A H 0.4948 0.1812 0.1764 0.116 Uiso 1 1 calc R . .
H33B H 0.5295 0.1371 0.1181 0.116 Uiso 1 1 calc R . .
C34 C 0.3772(8) 0.1564(7) 0.1232(4) 0.150(3) Uani 1 1 d U . .
H34A H 0.3720 0.1299 0.0853 0.224 Uiso 1 1 calc R . .
H34B H 0.3709 0.2171 0.1190 0.224 Uiso 1 1 calc R . .
H34C H 0.3219 0.1357 0.1480 0.224 Uiso 1 1 calc R . .
C35 C 0.6165(6) -0.1633(4) 0.1630(3) 0.0989(16) Uani 1 1 d U . .
H35A H 0.6894 -0.1456 0.1632 0.119 Uiso 1 1 calc R . .
H35B H 0.5960 -0.1698 0.1222 0.119 Uiso 1 1 calc R . .
C36 C 0.6113(9) -0.2483(5) 0.1905(4) 0.148(3) Uani 1 1 d U . .
H36A H 0.6327 -0.2442 0.2308 0.221 Uiso 1 1 calc R . .
H36B H 0.6572 -0.2867 0.1701 0.221 Uiso 1 1 calc R . .
H36C H 0.5406 -0.2693 0.1886 0.221 Uiso 1 1 calc R . .
C37 C 0.9691(8) 0.0824(7) -0.0685(4) 0.149(3) Uani 1 1 d U . .
H37A H 0.9533 0.0497 -0.1030 0.224 Uiso 1 1 calc R . .
H37B H 1.0323 0.1145 -0.0748 0.224 Uiso 1 1 calc R . .
H37C H 0.9122 0.1209 -0.0605 0.224 Uiso 1 1 calc R . .
C38 C 1.1026(7) -0.0634(6) -0.0195(5) 0.153(3) Uani 1 1 d U . .
H38A H 1.1129 -0.1016 0.0129 0.229 Uiso 1 1 calc R . .
H38B H 1.1646 -0.0294 -0.0249 0.229 Uiso 1 1 calc R . .
H38C H 1.0893 -0.0958 -0.0545 0.229 Uiso 1 1 calc R . .
C39 C 1.0351(5) 0.0788(4) 0.0574(3) 0.0872(15) Uani 1 1 d U . .
H39A H 0.9783 0.1141 0.0708 0.131 Uiso 1 1 calc R . .
H39B H 1.0913 0.1142 0.0435 0.131 Uiso 1 1 calc R . .
H39C H 1.0598 0.0442 0.0893 0.131 Uiso 1 1 calc R . .
C40 C 0.9094(8) -0.2008(5) -0.0594(4) 0.127(3) Uani 1 1 d U . .
H40A H 0.9415 -0.1821 -0.0953 0.190 Uiso 1 1 calc R . .
H40B H 0.8703 -0.2521 -0.0665 0.190 Uiso 1 1 calc R . .
H40C H 0.9628 -0.2117 -0.0306 0.190 Uiso 1 1 calc R . .
C41 C 0.7587(7) -0.0684(5) -0.0997(2) 0.109(2) Uani 1 1 d U . .
H41A H 0.7079 -0.0259 -0.0890 0.164 Uiso 1 1 calc R . .
H41B H 0.7249 -0.1126 -0.1219 0.164 Uiso 1 1 calc R . .
H41C H 0.8128 -0.0427 -0.1230 0.164 Uiso 1 1 calc R . .
C42 C 0.7109(5) -0.1747(4) 0.0073(2) 0.0835(15) Uani 1 1 d U . .
H42A H 0.7371 -0.1970 0.0437 0.125 Uiso 1 1 calc R . .
H42B H 0.6871 -0.2209 -0.0169 0.125 Uiso 1 1 calc R . .
H42C H 0.6534 -0.1367 0.0150 0.125 Uiso 1 1 calc R . .
Dy1 Dy 0.784867(15) 0.007683(12) 0.094777(7) 0.05075(7) Uani 1 1 d . . .
N1 N 0.8023(3) 0.1287(2) 0.15256(16) 0.0597(9) Uani 1 1 d . . .
N2 N 0.8979(3) -0.0415(3) 0.16935(16) 0.0613(10) Uani 1 1 d . . .
N3 N 0.7234(3) 0.1293(2) 0.04738(16) 0.0597(9) Uani 1 1 d . . .
N4 N 0.6034(3) -0.0020(2) 0.10405(15) 0.0573(8) Uani 1 1 d . . .
N5 N 0.8733(3) -0.0412(3) 0.01447(15) 0.0596(9) Uani 1 1 d . . .
Si1 Si 0.98770(13) 0.00807(13) -0.00397(6) 0.0802(4) Uani 1 1 d U . .
Si2 Si 0.81813(15) -0.11531(10) -0.03143(6) 0.0751(4) 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 N1 1.458(6) . ?
C1 C2 1.519(7) . ?
C1 C6 1.526(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.497(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.518(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.555(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.515(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.485(6) . ?
C6 H6 0.9800 . ?
C7 C8 1.537(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.322(6) . ?
C8 C9 1.430(7) . ?
C8 Dy1 2.992(5) . ?
C9 C10 1.369(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.326(7) . ?
C10 C11 1.541(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.384(9) . ?
C12 C13 1.436(10) . ?
C12 N2 1.443(8) . ?
C13 C14 1.421(11) . ?
C13 C18 1.430(11) . ?
C14 C15 1.286(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.344(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.406(10) . ?
C16 H16 0.9300 . ?
C17 C20 1.504(10) . ?
C18 C19 1.354(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.518(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.511(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.315(6) . ?
C23 C24 1.429(8) . ?
C24 C25 1.391(7) . ?
C24 H24 0.9300 . ?
C25 N4 1.325(5) . ?
C25 C26 1.501(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.405(9) . ?
C27 C32 1.410(8) . ?
C27 N4 1.445(6) . ?
C28 C29 1.365(9) . ?
C28 C33 1.492(10) . ?
C29 C30 1.357(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.356(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.421(9) . ?
C31 H31 0.9300 . ?
C32 C35 1.460(9) . ?
C33 C34 1.438(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.474(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 Si1 1.892(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 Si1 1.878(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 Si1 1.885(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 Si2 1.885(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 Si2 1.880(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 Si2 1.875(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Dy1 N5 2.281(4) . ?
Dy1 N1 2.321(4) . ?
Dy1 N4 2.326(3) . ?
Dy1 N3 2.327(4) . ?
Dy1 N2 2.356(4) . ?
N5 Si1 1.703(5) . ?
N5 Si2 1.714(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
N1 C1 C2 114.3(5) . . ?
N1 C1 C6 109.9(4) . . ?
C2 C1 C6 109.8(5) . . ?
N1 C1 H1 107.5 . . ?
C2 C1 H1 107.5 . . ?
C6 C1 H1 107.5 . . ?
C3 C2 C1 110.6(5) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 111.9(6) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 111.8(5) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 110.2(5) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 C5 120.4(4) . . ?
N3 C6 C1 105.1(4) . . ?
C5 C6 C1 108.2(5) . . ?
N3 C6 H6 107.5 . . ?
C5 C6 H6 107.5 . . ?
C1 C6 H6 107.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 123.9(5) . . ?
N1 C8 C7 121.4(5) . . ?
C9 C8 C7 114.7(5) . . ?
N1 C8 Dy1 47.8(2) . . ?
C9 C8 Dy1 83.1(3) . . ?
C7 C8 Dy1 148.9(4) . . ?
C10 C9 C8 127.6(5) . . ?
C10 C9 H9 116.2 . . ?
C8 C9 H9 116.2 . . ?
N2 C10 C9 124.7(5) . . ?
N2 C10 C11 119.7(5) . . ?
C9 C10 C11 115.6(5) . . ?
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 . . ?
C17 C12 C13 122.1(6) . . ?
C17 C12 N2 121.0(6) . . ?
C13 C12 N2 116.8(6) . . ?
C14 C13 C18 126.3(8) . . ?
C14 C13 C12 113.5(7) . . ?
C18 C13 C12 120.2(8) . . ?
C15 C14 C13 123.5(9) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 123.4(9) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 119.2(8) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 118.2(7) . . ?
C12 C17 C20 118.3(6) . . ?
C16 C17 C20 123.4(7) . . ?
C19 C18 C13 128.0(10) . . ?
C19 C18 H18A 105.3 . . ?
C13 C18 H18A 105.3 . . ?
C19 C18 H18B 105.3 . . ?
C13 C18 H18B 105.3 . . ?
H18A C18 H18B 106.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 C21 116.5(7) . . ?
C17 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C17 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 120.0(4) . . ?
N3 C23 C22 125.2(5) . . ?
C24 C23 C22 114.8(5) . . ?
C25 C24 C23 128.6(5) . . ?
C25 C24 H24 115.7 . . ?
C23 C24 H24 115.7 . . ?
N4 C25 C24 122.2(5) . . ?
N4 C25 C26 120.0(5) . . ?
C24 C25 C26 117.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 122.0(5) . . ?
C28 C27 N4 118.6(5) . . ?
C32 C27 N4 119.1(5) . . ?
C29 C28 C27 118.3(6) . . ?
C29 C28 C33 119.8(7) . . ?
C27 C28 C33 121.8(6) . . ?
C30 C29 C28 120.6(7) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 122.8(7) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C32 119.8(7) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 116.4(7) . . ?
C27 C32 C35 121.1(5) . . ?
C31 C32 C35 122.5(6) . . ?
C34 C33 C28 117.4(7) . . ?
C34 C33 H33A 107.9 . . ?
C28 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
C28 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 119.4(7) . . ?
C32 C35 H35A 107.5 . . ?
C36 C35 H35A 107.5 . . ?
C32 C35 H35B 107.5 . . ?
C36 C35 H35B 107.5 . . ?
H35A C35 H35B 107.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 Dy1 N1 133.04(14) . . ?
N5 Dy1 N4 122.78(14) . . ?
N1 Dy1 N4 95.58(14) . . ?
N5 Dy1 N3 93.97(14) . . ?
N1 Dy1 N3 68.00(14) . . ?
N4 Dy1 N3 76.19(14) . . ?
N5 Dy1 N2 99.61(14) . . ?
N1 Dy1 N2 78.45(13) . . ?
N4 Dy1 N2 121.34(13) . . ?
N3 Dy1 N2 143.92(14) . . ?
N5 Dy1 C8 153.72(15) . . ?
N1 Dy1 C8 24.97(14) . . ?
N4 Dy1 C8 82.66(14) . . ?
N3 Dy1 C8 85.46(14) . . ?
N2 Dy1 C8 67.87(14) . . ?
C8 N1 C1 120.7(4) . . ?
C8 N1 Dy1 107.2(3) . . ?
C1 N1 Dy1 120.5(3) . . ?
C10 N2 C12 118.2(5) . . ?
C10 N2 Dy1 108.1(3) . . ?
C12 N2 Dy1 133.7(3) . . ?
C23 N3 C6 129.1(4) . . ?
C23 N3 Dy1 114.0(3) . . ?
C6 N3 Dy1 113.8(3) . . ?
C25 N4 C27 118.4(4) . . ?
C25 N4 Dy1 114.1(3) . . ?
C27 N4 Dy1 127.3(3) . . ?
Si1 N5 Si2 120.5(2) . . ?
Si1 N5 Dy1 117.9(2) . . ?
Si2 N5 Dy1 121.0(2) . . ?
N5 Si1 C38 116.3(3) . . ?
N5 Si1 C39 111.0(2) . . ?
C38 Si1 C39 104.0(4) . . ?
N5 Si1 C37 111.3(3) . . ?
C38 Si1 C37 108.6(5) . . ?
C39 Si1 C37 104.7(4) . . ?
N5 Si2 C42 110.4(2) . . ?
N5 Si2 C41 113.9(3) . . ?
C42 Si2 C41 106.9(3) . . ?
N5 Si2 C40 115.8(3) . . ?
C42 Si2 C40 104.8(3) . . ?
C41 Si2 C40 104.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.065
