# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2TMEDA
_database_code_depnum_ccdc_archive 'CCDC 1517682'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H35 K N2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         362.75

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7354(6)
_cell_length_b                   23.0026(14)
_cell_length_c                   11.6433(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.207(4)
_cell_angle_gamma                90
_cell_volume                     2302.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2732
_cell_measurement_theta_min      2.5090
_cell_measurement_theta_max      22.5480
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792

_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;

A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            20907
_diffrn_reflns_av_R_equivalents  0.1552
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_full        23.24
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atoms belonged to Si atoms and phenyl ring were found objectively on
 a difference Fourier map and were refined isotropically. All other hydrogen
 atoms were placed in the
structure factor calculation at idealized positions and were allowed to ride on
the neighboring atoms with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             3284
_reflns_number_gt                2217
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2145
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_number_reflns         3284
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1260P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.005(2)

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K001 0.17703(13) 0.20779(4) 0.39478(8) 0.0464(4) Uani d . . . 1 . .
Si Si1 0.51807(16) 0.31123(6) 0.37850(10) 0.0461(5) Uani d . . . 1 . .
Si Si2 0.27351(18) 0.41433(5) 0.31872(10) 0.0497(5) Uani d . . . 1 . .
C C1 0.3339(5) 0.33904(18) 0.3011(3) 0.0399(11) Uani d . . . 1 . .
C C2 0.6854(7) 0.3090(3) 0.2983(5) 0.0842(19) Uani d . . . 1 . .
H H2A 0.6545 0.288 0.2245 0.126 Uiso calc U . R 1 . .
H H2B 0.7733 0.289 0.346 0.126 Uiso calc U . R 1 . .
H H2C 0.716 0.3487 0.2822 0.126 Uiso calc U . R 1 . .
C C3 0.5942(6) 0.3484(2) 0.5209(4) 0.0585(14) Uani d . . . 1 . .
H H3A 0.6439 0.3852 0.5058 0.088 Uiso calc U . R 1 . .
H H3B 0.6706 0.3233 0.5689 0.088 Uiso calc U . R 1 . .
H H3C 0.5079 0.3562 0.5622 0.088 Uiso calc U . R 1 . .
C C4 0.4418(8) 0.4659(2) 0.3385(5) 0.085(2) Uani d . . . 1 . .
H H4A 0.5137 0.4564 0.4106 0.128 Uiso calc U . R 1 . .
H H4B 0.4038 0.5058 0.3431 0.128 Uiso calc U . R 1 . .
H H4C 0.4961 0.4626 0.272 0.128 Uiso calc U . R 1 . .
C C5 0.1589(9) 0.4314(2) 0.4385(5) 0.096(3) Uani d . . . 1 . .
H H5A 0.0657 0.4069 0.4288 0.143 Uiso calc U . R 1 . .
H H5B 0.1283 0.4724 0.4338 0.143 Uiso calc U . R 1 . .
H H5C 0.2236 0.4236 0.5147 0.143 Uiso calc U . R 1 . .
C C6 0.2357(5) 0.30085(17) 0.2212(3) 0.0356(11) Uani d . . . 1 . .
C C7 0.0717(6) 0.3091(2) 0.1843(4) 0.0461(12) Uani d . . . 1 . .
C C8 -0.0190(7) 0.2696(2) 0.1142(4) 0.0508(13) Uani d . . . 1 . .
C C9 0.0421(6) 0.2189(2) 0.0751(4) 0.0504(13) Uani d . . . 1 . .
C C10 0.2006(6) 0.2100(2) 0.1064(4) 0.0442(12) Uani d . . . 1 . .
C C11 0.2931(6) 0.25014(18) 0.1733(4) 0.0396(11) Uani d . . . 1 . .
C C12 0.4883(7) 0.1197(2) 0.5289(4) 0.0712(17) Uani d . . . 1 . .
H H12A 0.5554 0.0856 0.5463 0.107 Uiso calc U . R 1 . .
H H12B 0.4299 0.1259 0.5925 0.107 Uiso calc U . R 1 . .
H H12C 0.5523 0.154 0.5213 0.107 Uiso calc U . R 1 . .
C C13 0.4663(7) 0.1076(2) 0.3249(4) 0.0712(17) Uani d . . . 1 . .
H H13A 0.5256 0.1436 0.323 0.107 Uiso calc U . R 1 . .
H H13B 0.3946 0.1028 0.2506 0.107 Uiso calc U . R 1 . .
H H13C 0.5381 0.0745 0.3371 0.107 Uiso calc U . R 1 . .
C C14 0.2882(7) 0.0580(2) 0.4311(5) 0.0788(19) Uani d . . . 1 . .
H H14A 0.259 0.058 0.5095 0.095 Uiso calc U . R 1 . .
H H14B 0.3545 0.0235 0.4262 0.095 Uiso calc U . R 1 . .
C C15 0.1456(8) 0.0526(2) 0.3424(5) 0.089(2) Uani d . . . 1 . .
H H15A 0.1745 0.0546 0.264 0.106 Uiso calc U . R 1 . .
H H15B 0.0993 0.0138 0.3502 0.106 Uiso calc U . R 1 . .
C C16 -0.0608(9) 0.0856(3) 0.4431(5) 0.091(2) Uani d . . . 1 . .
H H16A -0.1366 0.1167 0.4456 0.136 Uiso calc U . R 1 . .
H H16B 0.0109 0.0837 0.5179 0.136 Uiso calc U . R 1 . .
H H16C -0.1154 0.0484 0.4282 0.136 Uiso calc U . R 1 . .
C C17 -0.0834(8) 0.0971(3) 0.2392(5) 0.103(3) Uani d . . . 1 . .
H H17A -0.1345 0.0591 0.2278 0.154 Uiso calc U . R 1 . .
H H17B -0.0276 0.1047 0.1748 0.154 Uiso calc U . R 1 . .
H H17C -0.162 0.1273 0.2409 0.154 Uiso calc U . R 1 . .
N N1 0.0267(6) 0.09726(17) 0.3498(4) 0.0649(13) Uani d . . . 1 . .
N N2 0.3790(5) 0.11026(16) 0.4191(3) 0.0540(11) Uani d . . . 1 . .
H H2S 0.167(5) 0.4343(17) 0.212(4) 0.055(13) Uiso d . . . 1 . .
H H1S 0.482(5) 0.2521(16) 0.412(4) 0.049(12) Uiso d . . . 1 . .
H H7 0.023(4) 0.3463(17) 0.212(3) 0.034(10) Uiso d . . . 1 . .
H H8 -0.116(6) 0.2717(19) 0.099(4) 0.043(14) Uiso d . . . 1 . .
H H9 -0.026(6) 0.194(2) 0.025(4) 0.058(14) Uiso d . . . 1 . .
H H10 0.252(5) 0.1808(16) 0.079(3) 0.025(10) Uiso d . . . 1 . .
H H11 0.387(5) 0.2404(17) 0.187(4) 0.032(13) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K001 N2 . 2.837(4) ?
K001 N1 . 2.867(4) ?
K001 C10 4_566 3.083(4) ?
K001 C9 4_566 3.085(5) ?
K001 C8 4_566 3.359(5) ?
K001 C11 4_566 3.364(4) ?
K001 Si1 . 3.8435(17) ?
K001 H1S . 2.82(4) ?
Si1 C1 . 1.815(4) ?
Si1 C2 . 1.869(6) ?
Si1 C3 . 1.880(4) ?
Si1 H1S . 1.47(4) ?
Si2 C1 . 1.833(4) ?
Si2 C4 . 1.872(6) ?
Si2 C5 . 1.896(6) ?
Si2 H2S . 1.48(4) ?
C1 C6 . 1.446(6) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C11 . 1.422(6) ?
C6 C7 . 1.434(7) ?
C7 C8 . 1.376(7) ?
C7 H7 . 1.03(4) ?
C8 C9 . 1.392(7) ?
C8 K001 4_565 3.359(5) ?
C8 H8 . 0.84(5) ?
C9 C10 . 1.383(7) ?
C9 K001 4_565 3.085(5) ?
C9 H9 . 0.95(5) ?
C10 C11 . 1.374(6) ?
C10 K001 4_565 3.083(4) ?
C10 H10 . 0.90(4) ?
C11 K001 4_565 3.364(4) ?
C11 H11 . 0.83(4) ?
C12 N2 . 1.470(6) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 N2 . 1.445(6) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 N2 . 1.460(6) ?
C14 C15 . 1.477(8) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N1 . 1.474(8) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 N1 . 1.459(8) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 N1 . 1.465(6) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 K001 N1 . . 64.75(13) ?
N2 K001 C10 . 4_566 116.91(12) ?
N1 K001 C10 . 4_566 130.77(14) ?
N2 K001 C9 . 4_566 132.08(12) ?
N1 K001 C9 . 4_566 113.04(15) ?
C10 K001 C9 4_566 4_566 25.90(13) ?
N2 K001 C8 . 4_566 116.00(12) ?
N1 K001 C8 . 4_566 89.87(15) ?
C10 K001 C8 4_566 4_566 42.93(14) ?
C9 K001 C8 4_566 4_566 24.48(13) ?
N2 K001 C11 . 4_566 93.17(11) ?
N1 K001 C11 . 4_566 118.77(12) ?
C10 K001 C11 4_566 4_566 24.10(11) ?
C9 K001 C11 4_566 4_566 43.37(13) ?
C8 K001 C11 4_566 4_566 47.88(13) ?
N2 K001 Si1 . . 91.19(9) ?
N1 K001 Si1 . . 150.92(12) ?
C10 K001 Si1 4_566 . 73.59(10) ?
C9 K001 Si1 4_566 . 95.05(10) ?
C8 K001 Si1 4_566 . 116.46(10) ?
C11 K001 Si1 4_566 . 76.44(9) ?
N2 K001 H1S . . 73.5(8) ?
N1 K001 H1S . . 136.8(8) ?
C10 K001 H1S 4_566 . 78.0(8) ?
C9 K001 H1S 4_566 . 102.8(8) ?
C8 K001 H1S 4_566 . 119.3(8) ?
C11 K001 H1S 4_566 . 72.9(8) ?
Si1 K001 H1S . . 18.4(8) ?
C1 Si1 C2 . . 117.6(2) ?
C1 Si1 C3 . . 114.9(2) ?
C2 Si1 C3 . . 105.5(2) ?
C1 Si1 K001 . . 67.44(14) ?
C2 Si1 K001 . . 133.5(2) ?
C3 Si1 K001 . . 113.23(18) ?
C1 Si1 H1S . . 104.2(17) ?
C2 Si1 H1S . . 109.6(16) ?
C3 Si1 H1S . . 104.1(16) ?
K001 Si1 H1S . . 37.4(17) ?
C1 Si2 C4 . . 112.2(3) ?
C1 Si2 C5 . . 118.6(2) ?
C4 Si2 C5 . . 106.5(3) ?
C1 Si2 H2S . . 110.3(15) ?
C4 Si2 H2S . . 105.5(16) ?
C5 Si2 H2S . . 102.6(17) ?
C6 C1 Si1 . . 118.6(3) ?
C6 C1 Si2 . . 119.8(3) ?
Si1 C1 Si2 . . 121.6(2) ?
Si1 C2 H2A . . 109.5 ?
Si1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Si1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Si1 C3 H3A . . 109.5 ?
Si1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Si1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Si2 C4 H4A . . 109.5 ?
Si2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Si2 C5 H5A . . 109.5 ?
Si2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Si2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C11 C6 C7 . . 113.3(4) ?
C11 C6 C1 . . 122.7(4) ?
C7 C6 C1 . . 124.0(4) ?
C8 C7 C6 . . 122.0(5) ?
C8 C7 H7 . . 121.(2) ?
C6 C7 H7 . . 117.(2) ?
C7 C8 C9 . . 122.3(5) ?
C7 C8 K001 . 4_565 91.8(3) ?
C9 C8 K001 . 4_565 66.7(3) ?
C7 C8 H8 . . 123.(3) ?
C9 C8 H8 . . 114.(3) ?
K001 C8 H8 4_565 . 118.(3) ?
C10 C9 C8 . . 117.4(5) ?
C10 C9 K001 . 4_565 77.0(3) ?
C8 C9 K001 . 4_565 88.8(3) ?
C10 C9 H9 . . 124.(3) ?
C8 C9 H9 . . 118.(3) ?
K001 C9 H9 4_565 . 101.(3) ?
C11 C10 C9 . . 120.8(5) ?
C11 C10 K001 . 4_565 89.5(3) ?
C9 C10 K001 . 4_565 77.1(3) ?
C11 C10 H10 . . 115.(3) ?
C9 C10 H10 . . 123.(3) ?
K001 C10 H10 4_565 . 98.(2) ?
C10 C11 C6 . . 124.0(5) ?
C10 C11 K001 . 4_565 66.4(2) ?
C6 C11 K001 . 4_565 94.3(2) ?
C10 C11 H11 . . 113.(3) ?
C6 C11 H11 . . 123.(3) ?
K001 C11 H11 4_565 . 112.(3) ?
N2 C12 H12A . . 109.5 ?
N2 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N2 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C13 H13A . . 109.5 ?
N2 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
N2 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N2 C14 C15 . . 114.1(5) ?
N2 C14 H14A . . 108.7 ?
C15 C14 H14A . . 108.7 ?
N2 C14 H14B . . 108.7 ?
C15 C14 H14B . . 108.7 ?
H14A C14 H14B . . 107.6 ?
N1 C15 C14 . . 114.5(5) ?
N1 C15 H15A . . 108.6 ?
C14 C15 H15A . . 108.6 ?
N1 C15 H15B . . 108.6 ?
C14 C15 H15B . . 108.6 ?
H15A C15 H15B . . 107.6 ?
N1 C16 H16A . . 109.5 ?
N1 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
N1 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N1 C17 H17A . . 109.5 ?
N1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
N1 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 N1 C17 . . 107.7(5) ?
C16 N1 C15 . . 112.5(4) ?
C17 N1 C15 . . 107.8(5) ?
C16 N1 K001 . . 108.1(3) ?
C17 N1 K001 . . 111.8(3) ?
C15 N1 K001 . . 109.0(3) ?
C13 N2 C14 . . 114.0(4) ?
C13 N2 C12 . . 108.5(4) ?
C14 N2 C12 . . 108.6(4) ?
C13 N2 K001 . . 111.1(3) ?
C14 N2 K001 . . 108.8(3) ?
C12 N2 K001 . . 105.4(3) ?

####################################################################### 
# 
# 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_2_LaCSiHMe2Ph
_database_code_depnum_ccdc_archive 'CCDC 1517683'
_audit_update_record             
;
2016-11-17 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C33 H57 La Si6),0.5(C5 H12)'
_chemical_formula_sum            'C35.50 H63 La Si6'
_chemical_formula_weight         797.31

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   12.4380(6)
_cell_length_b                   12.4380(6)
_cell_length_c                   16.1574(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2164.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.2707
_cell_measurement_theta_max      28.4669


_exptl_special_details           
;

A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;



_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.174
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23107
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.260
_diffrn_reflns_theta_max         28.634
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3715
_reflns_number_gt                3439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atoms belonged to Si atoms were found objectively on a difference Fourier
map.
Half of the disordered pentane solvent per cluster was found. H -atoms of
solvent were not placed and refined, but were included to final
formula. For this solvent SIMU and DELU restraints were used. 
Other hydrogen atoms were placed in the structure factor calculation at
idealized positions. All H-atoms were allowed to ride on the neighboring atoms
with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+1.4414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3715
_refine_ls_number_parameters     145
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.105
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.6667 0.3333 0.74242(2) 0.02634(9) Uani 1 3 d S T P . .
C1 C 0.6876(2) 0.1306(2) 0.75868(16) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.6837(5) 0.1313(6) 0.9522(3) 0.0887(16) Uani 1 1 d . . . . .
H2A H 0.6052 0.1310 0.9454 0.133 Uiso 1 1 calc R U . . .
H2B H 0.7313 0.1874 0.9976 0.133 Uiso 1 1 calc R U . . .
H2C H 0.6664 0.0471 0.9651 0.133 Uiso 1 1 calc R U . . .
C3 C 0.9148(4) 0.1708(6) 0.8751(3) 0.0938(17) Uani 1 1 d . . . . .
H3A H 0.8983 0.0883 0.8580 0.141 Uiso 1 1 calc R U . . .
H3B H 0.9342 0.1820 0.9344 0.141 Uiso 1 1 calc R U . . .
H3C H 0.9855 0.2344 0.8437 0.141 Uiso 1 1 calc R U . . .
C4 C 0.4618(5) -0.1048(4) 0.8401(4) 0.0982(19) Uani 1 1 d . . . . .
H4A H 0.5107 -0.1072 0.8869 0.147 Uiso 1 1 calc R U . . .
H4B H 0.3967 -0.1894 0.8264 0.147 Uiso 1 1 calc R U . . .
H4C H 0.4237 -0.0550 0.8551 0.147 Uiso 1 1 calc R U . . .
C5 C 0.6348(5) -0.1320(4) 0.7247(4) 0.0876(15) Uani 1 1 d . . . . .
H5A H 0.6894 -0.0973 0.6765 0.131 Uiso 1 1 calc R U . . .
H5B H 0.5689 -0.2168 0.7122 0.131 Uiso 1 1 calc R U . . .
H5C H 0.6831 -0.1332 0.7722 0.131 Uiso 1 1 calc R U . . .
C6 C 0.7544(2) 0.1797(2) 0.67931(17) 0.0336(5) Uani 1 1 d . . . . .
C7 C 0.6868(3) 0.1735(3) 0.60732(17) 0.0384(5) Uani 1 1 d . . . . .
H7 H 0.5992 0.1367 0.6109 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7444(3) 0.2194(3) 0.53132(18) 0.0468(7) Uani 1 1 d . . . . .
H8 H 0.6957 0.2116 0.4840 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8718(3) 0.2761(3) 0.5243(2) 0.0528(8) Uani 1 1 d . . . . .
H9 H 0.9113 0.3061 0.4723 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9405(3) 0.2885(3) 0.5941(2) 0.0533(8) Uani 1 1 d . . . . .
H10 H 1.0284 0.3289 0.5901 0.064 Uiso 1 1 calc R U . . .
C11 C 0.8845(3) 0.2436(3) 0.6701(2) 0.0438(6) Uani 1 1 d . . . . .
H11 H 0.9350 0.2562 0.7172 0.053 Uiso 1 1 calc R U . . .
C30 C 0.0000 0.0000 0.6618(12) 0.166(6) Uani 1 3 d DS TU P . .
C31 C -0.0664(17) -0.010(3) 0.5809(6) 0.164(6) Uani 0.3333 1 d D U P . .
C32 C 0.0000 0.0000 0.5000 0.169(6) Uani 1 6 d DS TU P . .
Si1 Si 0.77507(9) 0.18534(8) 0.85476(5) 0.0475(2) Uani 1 1 d . . . . .
H1S H 0.808(4) 0.308(4) 0.858(2) 0.057 Uiso 1 1 d . U . . .
Si2 Si 0.56450(8) -0.03434(7) 0.74954(6) 0.0475(2) Uani 1 1 d . . . . .
H2S H 0.483(3) -0.061(4) 0.679(2) 0.057 Uiso 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
La1 C1 2.674(3) 2_655 ?
La1 C1 2.674(2) 3_665 ?
La1 C1 2.674(2) . ?
La1 C6 2.822(2) 2_655 ?
La1 C6 2.822(2) 3_665 ?
La1 C7 3.046(3) 2_655 ?
La1 C7 3.046(3) 3_665 ?
La1 Si1 3.3141(9) 2_655 ?
La1 Si1 3.3141(9) 3_665 ?
La1 H1S 2.69(4) . ?
C1 C6 1.483(4) . ?
C1 Si1 1.821(3) . ?
C1 Si2 1.853(3) . ?
C2 Si1 1.860(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.865(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si2 1.850(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.861(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.409(4) . ?
C6 C7 1.415(4) . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C30 C31 1.519(2) 3 ?
C30 C31 1.519(2) 2 ?
C30 C31 1.519(2) . ?
C31 C31 1.34(3) 3 ?
C31 C31 1.34(3) 2 ?
C31 C32 1.519(2) . ?
C32 C31 1.519(2) 4_556 ?
C32 C31 1.519(2) 6_556 ?
C32 C31 1.519(2) 3 ?
C32 C31 1.519(2) 2 ?
C32 C31 1.519(2) 5_556 ?
Si1 H1S 1.37(4) . ?
Si2 H2S 1.45(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
C1 La1 C1 119.047(19) 2_655 3_665 ?
C1 La1 C1 119.05(2) 2_655 . ?
C1 La1 C1 119.05(2) 3_665 . ?
C1 La1 C6 31.17(7) 2_655 2_655 ?
C1 La1 C6 104.89(8) 3_665 2_655 ?
C1 La1 C6 134.84(8) . 2_655 ?
C1 La1 C6 134.84(8) 2_655 3_665 ?
C1 La1 C6 31.17(7) 3_665 3_665 ?
C1 La1 C6 104.89(8) . 3_665 ?
C6 La1 C6 107.71(6) 2_655 3_665 ?
C1 La1 C7 51.42(8) 2_655 2_655 ?
C1 La1 C7 114.01(8) 3_665 2_655 ?
C1 La1 C7 115.33(8) . 2_655 ?
C6 La1 C7 27.56(8) 2_655 2_655 ?
C6 La1 C7 101.68(8) 3_665 2_655 ?
C1 La1 C7 115.33(8) 2_655 3_665 ?
C1 La1 C7 51.42(8) 3_665 3_665 ?
C1 La1 C7 114.01(8) . 3_665 ?
C6 La1 C7 84.68(8) 2_655 3_665 ?
C6 La1 C7 27.56(8) 3_665 3_665 ?
C7 La1 C7 74.31(9) 2_655 3_665 ?
C1 La1 Si1 33.28(6) 2_655 2_655 ?
C1 La1 Si1 95.17(6) 3_665 2_655 ?
C1 La1 Si1 125.77(6) . 2_655 ?
C6 La1 Si1 54.51(6) 2_655 2_655 ?
C6 La1 Si1 122.79(5) 3_665 2_655 ?
C7 La1 Si1 80.85(6) 2_655 2_655 ?
C7 La1 Si1 120.22(6) 3_665 2_655 ?
C1 La1 Si1 125.77(6) 2_655 3_665 ?
C1 La1 Si1 33.28(6) 3_665 3_665 ?
C1 La1 Si1 95.17(6) . 3_665 ?
C6 La1 Si1 129.24(6) 2_655 3_665 ?
C6 La1 Si1 54.51(6) 3_665 3_665 ?
C7 La1 Si1 146.43(6) 2_655 3_665 ?
C7 La1 Si1 80.85(6) 3_665 3_665 ?
Si1 La1 Si1 92.87(2) 2_655 3_665 ?
C1 La1 H1S 73.9(8) 2_655 . ?
C1 La1 H1S 129.1(8) 3_665 . ?
C1 La1 H1S 56.1(8) . . ?
C6 La1 H1S 104.0(8) 2_655 . ?
C6 La1 H1S 146.8(8) 3_665 . ?
C7 La1 H1S 111.0(8) 2_655 . ?
C7 La1 H1S 169.9(8) 3_665 . ?
Si1 La1 H1S 69.7(8) 2_655 . ?
Si1 La1 H1S 97.2(8) 3_665 . ?
C6 C1 Si1 118.42(19) . . ?
C6 C1 Si2 111.69(19) . . ?
Si1 C1 Si2 119.35(14) . . ?
C6 C1 La1 79.95(14) . . ?
Si1 C1 La1 93.04(11) . . ?
Si2 C1 La1 128.33(13) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 115.3(3) . . ?
C11 C6 C1 125.0(3) . . ?
C7 C6 C1 119.5(2) . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C6 C11 H11 119.1 . . ?
C31 C30 C31 52.3(12) 3 2 ?
C31 C30 C31 52.3(12) 3 . ?
C31 C30 C31 52.3(12) 2 . ?
C31 C31 C31 59.998(3) 3 2 ?
C31 C31 C32 63.8(6) 3 . ?
C31 C31 C32 63.8(6) 2 . ?
C31 C31 C30 63.8(6) 3 . ?
C31 C31 C30 63.8(6) 2 . ?
C32 C31 C30 118.8(15) . . ?
C31 C32 C31 180.0 . 4_556 ?
C31 C32 C31 127.7(12) . 6_556 ?
C31 C32 C31 52.3(12) 4_556 6_556 ?
C31 C32 C31 52.3(12) . 3 ?
C31 C32 C31 127.7(12) 4_556 3 ?
C31 C32 C31 180.0 6_556 3 ?
C31 C32 C31 52.3(12) . 2 ?
C31 C32 C31 127.7(12) 4_556 2 ?
C31 C32 C31 127.7(12) 6_556 2 ?
C31 C32 C31 52.3(12) 3 2 ?
C31 C32 C31 127.7(12) . 5_556 ?
C31 C32 C31 52.3(12) 4_556 5_556 ?
C31 C32 C31 52.3(12) 6_556 5_556 ?
C31 C32 C31 127.7(12) 3 5_556 ?
C31 C32 C31 180.0 2 5_556 ?
C1 Si1 C2 116.3(2) . . ?
C1 Si1 C3 121.7(2) . . ?
C2 Si1 C3 104.3(2) . . ?
C1 Si1 H1S 103.7(16) . . ?
C2 Si1 H1S 99.2(16) . . ?
C3 Si1 H1S 109.2(16) . . ?
C4 Si2 C1 116.98(19) . . ?
C4 Si2 C5 107.5(2) . . ?
C1 Si2 C5 110.00(18) . . ?
C4 Si2 H2S 106.1(15) . . ?
C1 Si2 H2S 114.2(16) . . ?
C5 Si2 H2S 100.7(15) . . ?

_refine_diff_density_max         0.838
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_4LaCSiHMe2Ph
_database_code_depnum_ccdc_archive 'CCDC 1517684'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H57 Ce Si6'
_chemical_formula_sum            'C33 H57 Ce Si6'
_chemical_formula_weight         762.44

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.3238(15)
_cell_length_b                   19.8412(13)
_cell_length_c                   19.9211(13)
_cell_angle_alpha                90
_cell_angle_beta                 116.0760(10)
_cell_angle_gamma                90
_cell_volume                     7925.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.2764
_cell_measurement_theta_max      27.4448


_exptl_special_details           
;

A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.350
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.88

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'X-ray tuve'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79198
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.015
_diffrn_reflns_theta_max         27.899
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18762
_reflns_number_gt                14549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atoms belonged to Si atoms were found objectively on a difference Fourier
map.
Other hydrogen atoms were placed in the structure factor calculation at
idealized positions. All H-atoms were allowed to ride on the neighboring atoms
with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+6.1556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18762
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.13892(2) 0.14952(2) 0.35984(2) 0.02222(4) Uani 1 1 d . . . . .
Ce2 Ce 0.38947(2) 0.67475(2) 0.59094(2) 0.02117(4) Uani 1 1 d . . . . .
C1 C 0.11860(15) 0.14827(14) 0.21951(16) 0.0297(6) Uani 1 1 d . . . . .
C2 C -0.01154(19) 0.06380(18) 0.1570(2) 0.0586(11) Uani 1 1 d . . . . .
H2A H -0.0203 0.0576 0.1047 0.088 Uiso 1 1 calc R U . . .
H2B H -0.0537 0.0618 0.1611 0.088 Uiso 1 1 calc R U . . .
H2C H 0.0183 0.0281 0.1876 0.088 Uiso 1 1 calc R U . . .
C3 C -0.03010(17) 0.21240(19) 0.12772(19) 0.0496(9) Uani 1 1 d . . . . .
H3A H -0.0166 0.2572 0.1500 0.074 Uiso 1 1 calc R U . . .
H3B H -0.0754 0.2026 0.1211 0.074 Uiso 1 1 calc R U . . .
H3C H -0.0291 0.2113 0.0790 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2347(2) 0.0855(2) 0.1906(2) 0.0605(11) Uani 1 1 d . . . . .
H4A H 0.2463 0.1308 0.1806 0.091 Uiso 1 1 calc R U . . .
H4B H 0.2428 0.0529 0.1585 0.091 Uiso 1 1 calc R U . . .
H4C H 0.2622 0.0740 0.2431 0.091 Uiso 1 1 calc R U . . .
C5 C 0.0968(2) 0.0938(2) 0.06637(19) 0.0686(13) Uani 1 1 d . . . . .
H5A H 0.0497 0.0833 0.0512 0.103 Uiso 1 1 calc R U . . .
H5B H 0.1147 0.0631 0.0411 0.103 Uiso 1 1 calc R U . . .
H5C H 0.1009 0.1404 0.0526 0.103 Uiso 1 1 calc R U . . .
C6 C 0.15926(15) 0.21108(14) 0.23941(15) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.22656(15) 0.20874(16) 0.29280(17) 0.0337(7) Uani 1 1 d . . . . .
H7 H 0.2449 0.1668 0.3155 0.040 Uiso 1 1 calc R U . . .
C8 C 0.26723(16) 0.26572(18) 0.31348(19) 0.0404(8) Uani 1 1 d . . . . .
H8 H 0.3127 0.2618 0.3487 0.048 Uiso 1 1 calc R U . . .
C9 C 0.24190(18) 0.32741(17) 0.2833(2) 0.0444(8) Uani 1 1 d . . . . .
H9 H 0.2695 0.3663 0.2971 0.053 Uiso 1 1 calc R U . . .
C10 C 0.17552(19) 0.33195(16) 0.2323(2) 0.0443(8) Uani 1 1 d . . . . .
H10 H 0.1574 0.3745 0.2112 0.053 Uiso 1 1 calc R U . . .
C11 C 0.13512(16) 0.27563(15) 0.21167(17) 0.0347(7) Uani 1 1 d . . . . .
H11 H 0.0894 0.2807 0.1775 0.042 Uiso 1 1 calc R U . . .
C12 C 0.07826(15) 0.24695(15) 0.39771(16) 0.0308(7) Uani 1 1 d . . . . .
C13 C 0.01549(18) 0.1708(2) 0.4962(2) 0.0536(10) Uani 1 1 d . . . . .
H13A H 0.0578 0.1538 0.5349 0.080 Uiso 1 1 calc R U . . .
H13B H -0.0200 0.1382 0.4880 0.080 Uiso 1 1 calc R U . . .
H13C H 0.0047 0.2139 0.5124 0.080 Uiso 1 1 calc R U . . .
C14 C -0.06340(17) 0.1828(2) 0.3285(2) 0.0631(12) Uani 1 1 d . . . . .
H14A H -0.0921 0.2127 0.3407 0.095 Uiso 1 1 calc R U . . .
H14B H -0.0813 0.1369 0.3211 0.095 Uiso 1 1 calc R U . . .
H14C H -0.0619 0.1985 0.2826 0.095 Uiso 1 1 calc R U . . .
C15 C -0.0288(2) 0.3569(2) 0.3670(3) 0.0715(13) Uani 1 1 d . . . . .
H15A H -0.0627 0.3224 0.3588 0.107 Uiso 1 1 calc R U . . .
H15B H -0.0497 0.3965 0.3362 0.107 Uiso 1 1 calc R U . . .
H15C H -0.0078 0.3699 0.4199 0.107 Uiso 1 1 calc R U . . .
C16 C 0.0935(2) 0.39428(19) 0.3513(3) 0.0752(14) Uani 1 1 d . . . . .
H16A H 0.1193 0.4047 0.4045 0.113 Uiso 1 1 calc R U . . .
H16B H 0.0673 0.4338 0.3253 0.113 Uiso 1 1 calc R U . . .
H16C H 0.1239 0.3820 0.3297 0.113 Uiso 1 1 calc R U . . .
C17 C 0.14688(14) 0.25793(13) 0.45694(16) 0.0275(6) Uani 1 1 d . . . . .
C18 C 0.19708(15) 0.28029(14) 0.43745(17) 0.0321(7) Uani 1 1 d . . . . .
H18 H 0.1860 0.2880 0.3863 0.038 Uiso 1 1 calc R U . . .
C19 C 0.26214(16) 0.29139(15) 0.49033(18) 0.0376(7) Uani 1 1 d . . . . .
H19 H 0.2943 0.3077 0.4751 0.045 Uiso 1 1 calc R U . . .
C20 C 0.28048(17) 0.27882(15) 0.56496(18) 0.0407(8) Uani 1 1 d . . . . .
H20 H 0.3249 0.2870 0.6014 0.049 Uiso 1 1 calc R U . . .
C21 C 0.23327(17) 0.25418(15) 0.58588(17) 0.0375(8) Uani 1 1 d . . . . .
H21 H 0.2458 0.2442 0.6370 0.045 Uiso 1 1 calc R U . . .
C22 C 0.16805(15) 0.24383(15) 0.53362(16) 0.0322(7) Uani 1 1 d . . . . .
H22 H 0.1367 0.2268 0.5496 0.039 Uiso 1 1 calc R U . . .
C23 C 0.17578(14) 0.04056(14) 0.44675(15) 0.0257(6) Uani 1 1 d . . . . .
C24 C 0.03536(18) -0.0322(2) 0.3680(2) 0.0565(10) Uani 1 1 d . . . . .
H24A H 0.0399 -0.0680 0.4039 0.085 Uiso 1 1 calc R U . . .
H24B H 0.0045 -0.0468 0.3176 0.085 Uiso 1 1 calc R U . . .
H24C H 0.0180 0.0086 0.3810 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1497(2) -0.09633(18) 0.3536(2) 0.0598(11) Uani 1 1 d . . . . .
H25A H 0.1692 -0.0897 0.3185 0.090 Uiso 1 1 calc R U . . .
H25B H 0.1125 -0.1282 0.3322 0.090 Uiso 1 1 calc R U . . .
H25C H 0.1838 -0.1143 0.4008 0.090 Uiso 1 1 calc R U . . .
C26 C 0.25425(18) -0.01397(18) 0.60466(19) 0.0502(9) Uani 1 1 d . . . . .
H26A H 0.2491 -0.0602 0.5856 0.075 Uiso 1 1 calc R U . . .
H26B H 0.2571 -0.0144 0.6552 0.075 Uiso 1 1 calc R U . . .
H26C H 0.2951 0.0057 0.6061 0.075 Uiso 1 1 calc R U . . .
C27 C 0.10647(18) 0.0005(2) 0.5488(2) 0.0520(9) Uani 1 1 d . . . . .
H27A H 0.0663 0.0253 0.5158 0.078 Uiso 1 1 calc R U . . .
H27B H 0.1125 0.0037 0.6004 0.078 Uiso 1 1 calc R U . . .
H27C H 0.1017 -0.0470 0.5336 0.078 Uiso 1 1 calc R U . . .
C28 C 0.23874(13) 0.06073(14) 0.44482(15) 0.0255(6) Uani 1 1 d . . . . .
C29 C 0.27629(14) 0.11613(15) 0.48873(16) 0.0296(6) Uani 1 1 d . . . . .
H29 H 0.2608 0.1387 0.5201 0.035 Uiso 1 1 calc R U . . .
C30 C 0.33432(15) 0.13811(16) 0.48731(18) 0.0359(7) Uani 1 1 d . . . . .
H30 H 0.3582 0.1747 0.5184 0.043 Uiso 1 1 calc R U . . .
C31 C 0.35830(16) 0.10786(17) 0.44148(19) 0.0401(8) Uani 1 1 d . . . . .
H31 H 0.3989 0.1222 0.4415 0.048 Uiso 1 1 calc R U . . .
C32 C 0.32139(17) 0.05615(17) 0.39564(19) 0.0420(8) Uani 1 1 d . . . . .
H32 H 0.3367 0.0353 0.3631 0.050 Uiso 1 1 calc R U . . .
C33 C 0.26267(16) 0.03372(15) 0.39561(17) 0.0338(7) Uani 1 1 d . . . . .
H33 H 0.2378 -0.0007 0.3616 0.041 Uiso 1 1 calc R U . . .
C34 C 0.43361(13) 0.78730(13) 0.56061(14) 0.0225(6) Uani 1 1 d . . . . .
C35 C 0.57716(16) 0.81099(18) 0.70526(18) 0.0456(9) Uani 1 1 d . . . . .
H35A H 0.5973 0.7688 0.6996 0.068 Uiso 1 1 calc R U . . .
H35B H 0.5931 0.8211 0.7585 0.068 Uiso 1 1 calc R U . . .
H35C H 0.5898 0.8477 0.6811 0.068 Uiso 1 1 calc R U . . .
C36 C 0.45106(19) 0.87099(17) 0.69843(19) 0.0468(9) Uani 1 1 d . . . . .
H36A H 0.4655 0.9147 0.6878 0.070 Uiso 1 1 calc R U . . .
H36B H 0.4680 0.8654 0.7526 0.070 Uiso 1 1 calc R U . . .
H36C H 0.4022 0.8691 0.6748 0.070 Uiso 1 1 calc R U . . .
C37 C 0.33699(16) 0.85236(16) 0.40760(17) 0.0393(8) Uani 1 1 d . . . . .
H37A H 0.3634 0.8333 0.3839 0.059 Uiso 1 1 calc R U . . .
H37B H 0.3184 0.8958 0.3844 0.059 Uiso 1 1 calc R U . . .
H37C H 0.3006 0.8214 0.4011 0.059 Uiso 1 1 calc R U . . .
C38 C 0.45525(17) 0.92871(16) 0.51499(19) 0.0453(9) Uani 1 1 d . . . . .
H38A H 0.4867 0.9359 0.5674 0.068 Uiso 1 1 calc R U . . .
H38B H 0.4330 0.9713 0.4931 0.068 Uiso 1 1 calc R U . . .
H38C H 0.4794 0.9122 0.4874 0.068 Uiso 1 1 calc R U . . .
C39 C 0.45555(13) 0.74269(13) 0.51500(14) 0.0219(6) Uani 1 1 d . . . . .
C40 C 0.52241(14) 0.73120(14) 0.52961(16) 0.0274(6) Uani 1 1 d . . . . .
H40 H 0.5569 0.7534 0.5707 0.033 Uiso 1 1 calc R U . . .
C41 C 0.53926(15) 0.68863(15) 0.48585(17) 0.0335(7) Uani 1 1 d . . . . .
H41 H 0.5849 0.6827 0.4969 0.040 Uiso 1 1 calc R U . . .
C42 C 0.49087(16) 0.65443(15) 0.42609(17) 0.0343(7) Uani 1 1 d . . . . .
H42 H 0.5030 0.6248 0.3967 0.041 Uiso 1 1 calc R U . . .
C43 C 0.42489(15) 0.66403(14) 0.40998(16) 0.0303(7) Uani 1 1 d . . . . .
H43 H 0.3911 0.6414 0.3686 0.036 Uiso 1 1 calc R U . . .
C44 C 0.40741(14) 0.70676(14) 0.45401(15) 0.0254(6) Uani 1 1 d . . . . .
H44 H 0.3616 0.7119 0.4426 0.030 Uiso 1 1 calc R U . . .
C45 C 0.47737(13) 0.58912(14) 0.68783(14) 0.0236(6) Uani 1 1 d . . . . .
C46 C 0.41208(18) 0.53879(17) 0.79462(18) 0.0437(8) Uani 1 1 d . . . . .
H46A H 0.3699 0.5219 0.7556 0.066 Uiso 1 1 calc R U . . .
H46B H 0.4047 0.5565 0.8363 0.066 Uiso 1 1 calc R U . . .
H46C H 0.4446 0.5020 0.8124 0.066 Uiso 1 1 calc R U . . .
C47 C 0.49519(16) 0.66305(17) 0.83639(17) 0.0402(8) Uani 1 1 d . . . . .
H47A H 0.5317 0.6369 0.8741 0.060 Uiso 1 1 calc R U . . .
H47B H 0.4668 0.6809 0.8583 0.060 Uiso 1 1 calc R U . . .
H47C H 0.5136 0.7005 0.8193 0.060 Uiso 1 1 calc R U . . .
C48 C 0.62265(15) 0.63555(17) 0.79926(18) 0.0406(8) Uani 1 1 d . . . . .
H48A H 0.6079 0.6817 0.8013 0.061 Uiso 1 1 calc R U . . .
H48B H 0.6684 0.6363 0.8045 0.061 Uiso 1 1 calc R U . . .
H48C H 0.6212 0.6090 0.8400 0.061 Uiso 1 1 calc R U . . .
C49 C 0.60158(16) 0.51174(16) 0.70477(17) 0.0382(8) Uani 1 1 d . . . . .
H49A H 0.6070 0.4856 0.7488 0.057 Uiso 1 1 calc R U . . .
H49B H 0.6450 0.5171 0.7043 0.057 Uiso 1 1 calc R U . . .
H49C H 0.5711 0.4880 0.6594 0.057 Uiso 1 1 calc R U . . .
C50 C 0.44022(13) 0.54300(13) 0.62400(15) 0.0240(6) Uani 1 1 d . . . . .
C51 C 0.39439(15) 0.49319(15) 0.62283(17) 0.0336(7) Uani 1 1 d . . . . .
H51 H 0.3879 0.4864 0.6664 0.040 Uiso 1 1 calc R U . . .
C52 C 0.35883(16) 0.45424(15) 0.56051(18) 0.0395(8) Uani 1 1 d . . . . .
H52 H 0.3282 0.4216 0.5619 0.047 Uiso 1 1 calc R U . . .
C53 C 0.36698(16) 0.46188(16) 0.49614(18) 0.0400(8) Uani 1 1 d . . . . .
H53 H 0.3428 0.4344 0.4537 0.048 Uiso 1 1 calc R U . . .
C54 C 0.41058(16) 0.50991(16) 0.49451(17) 0.0362(7) Uani 1 1 d . . . . .
H54 H 0.4167 0.5156 0.4506 0.043 Uiso 1 1 calc R U . . .
C55 C 0.44587(15) 0.55019(14) 0.55641(15) 0.0291(6) Uani 1 1 d . . . . .
H55 H 0.4748 0.5838 0.5533 0.035 Uiso 1 1 calc R U . . .
C56 C 0.26693(14) 0.68374(15) 0.57013(15) 0.0287(6) Uani 1 1 d . . . . .
C57 C 0.14907(18) 0.5904(2) 0.5405(2) 0.0599(11) Uani 1 1 d . . . . .
H57A H 0.1209 0.6307 0.5277 0.090 Uiso 1 1 calc R U . . .
H57B H 0.1315 0.5568 0.5633 0.090 Uiso 1 1 calc R U . . .
H57C H 0.1492 0.5716 0.4951 0.090 Uiso 1 1 calc R U . . .
C58 C 0.23476(19) 0.6297(2) 0.69943(19) 0.0535(10) Uani 1 1 d . . . . .
H58A H 0.2794 0.6431 0.7362 0.080 Uiso 1 1 calc R U . . .
H58B H 0.2213 0.5886 0.7165 0.080 Uiso 1 1 calc R U . . .
H58C H 0.2030 0.6659 0.6937 0.080 Uiso 1 1 calc R U . . .
C59 C 0.1682(2) 0.7987(2) 0.5623(3) 0.0693(12) Uani 1 1 d . . . . .
H59A H 0.1478 0.8005 0.5076 0.104 Uiso 1 1 calc R U . . .
H59B H 0.1672 0.8437 0.5821 0.104 Uiso 1 1 calc R U . . .
H59C H 0.1434 0.7671 0.5784 0.104 Uiso 1 1 calc R U . . .
C60 C 0.2982(2) 0.7859(2) 0.7008(2) 0.0658(12) Uani 1 1 d . . . . .
H60A H 0.2735 0.7629 0.7244 0.099 Uiso 1 1 calc R U . . .
H60B H 0.2988 0.8345 0.7100 0.099 Uiso 1 1 calc R U . . .
H60C H 0.3441 0.7689 0.7221 0.099 Uiso 1 1 calc R U . . .
C61 C 0.25200(13) 0.67294(14) 0.49081(15) 0.0268(6) Uani 1 1 d . . . . .
C62 C 0.26899(15) 0.61135(15) 0.46768(16) 0.0342(7) Uani 1 1 d . . . . .
H62 H 0.2892 0.5769 0.5038 0.041 Uiso 1 1 calc R U . . .
C63 C 0.25724(16) 0.59927(17) 0.39412(17) 0.0400(8) Uani 1 1 d . . . . .
H63 H 0.2687 0.5569 0.3808 0.048 Uiso 1 1 calc R U . . .
C64 C 0.22915(16) 0.64830(18) 0.34069(17) 0.0408(8) Uani 1 1 d . . . . .
H64 H 0.2204 0.6400 0.2902 0.049 Uiso 1 1 calc R U . . .
C65 C 0.21391(15) 0.70954(17) 0.36142(17) 0.0377(8) Uani 1 1 d . . . . .
H65 H 0.1950 0.7439 0.3249 0.045 Uiso 1 1 calc R U . . .
C66 C 0.22549(14) 0.72229(15) 0.43446(16) 0.0310(7) Uani 1 1 d . . . . .
H66 H 0.2152 0.7656 0.4469 0.037 Uiso 1 1 calc R U . . .
Si1 Si 0.02870(4) 0.14776(5) 0.19069(5) 0.0358(2) Uani 1 1 d . . . . .
H1S H 0.0273(15) 0.1558(15) 0.2635(17) 0.043 Uiso 1 1 d . U . . .
Si2 Si 0.14522(6) 0.08341(5) 0.17065(5) 0.0436(2) Uani 1 1 d . . . . .
H2S H 0.1307(16) 0.0182(16) 0.1889(18) 0.052 Uiso 1 1 d . U . . .
Si3 Si 0.02308(4) 0.18344(5) 0.40716(5) 0.0379(2) Uani 1 1 d . . . . .
H3S H 0.0550(15) 0.1195(16) 0.3994(17) 0.045 Uiso 1 1 d . U . . .
Si4 Si 0.03616(6) 0.32231(5) 0.34071(5) 0.0500(3) Uani 1 1 d . . . . .
H4S H 0.0009(17) 0.3082(17) 0.2611(19) 0.060 Uiso 1 1 d . U . . .
Si5 Si 0.11875(4) -0.01394(4) 0.37128(5) 0.03164(19) Uani 1 1 d . . . . .
H5S H 0.1049(14) 0.0283(15) 0.3092(16) 0.038 Uiso 1 1 d . U . . .
Si6 Si 0.18088(4) 0.03737(4) 0.54193(5) 0.03219(19) Uani 1 1 d . . . . .
H6S H 0.1859(15) 0.1009(15) 0.5730(16) 0.039 Uiso 1 1 d . U . . .
Si7 Si 0.48425(4) 0.80212(4) 0.66050(4) 0.02851(18) Uani 1 1 d . . . . .
H7S H 0.4739(14) 0.7397(14) 0.6951(15) 0.034 Uiso 1 1 d . U . . .
Si8 Si 0.39138(4) 0.86497(4) 0.50940(5) 0.02719(17) Uani 1 1 d . . . . .
H8S H 0.3508(14) 0.8934(14) 0.5385(15) 0.033 Uiso 1 1 d . U . . .
Si9 Si 0.44466(4) 0.60759(4) 0.75545(4) 0.02582(17) Uani 1 1 d . . . . .
H9S H 0.3851(14) 0.6486(14) 0.7092(15) 0.031 Uiso 1 1 d . U . . .
Si10 Si 0.56648(4) 0.59673(4) 0.70807(4) 0.02696(17) Uani 1 1 d . . . . .
H10S H 0.5744(14) 0.6338(14) 0.6554(16) 0.032 Uiso 1 1 d . U . . .
Si11 Si 0.23581(4) 0.61338(5) 0.60777(5) 0.0353(2) Uani 1 1 d . . . . .
H11S H 0.2716(15) 0.5545(15) 0.6184(17) 0.042 Uiso 1 1 d . U . . .
Si12 Si 0.25697(4) 0.76979(5) 0.59835(5) 0.0361(2) Uani 1 1 d . . . . .
H12 H 0.2844(15) 0.8143(15) 0.5654(17) 0.043 Uiso 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
Ce1 C1 2.628(3) . ?
Ce1 C12 2.653(3) . ?
Ce1 C23 2.664(3) . ?
Ce1 H1S 2.39(3) . ?
Ce1 H3S 2.40(3) . ?
Ce1 H5S 2.59(3) . ?
Ce2 C56 2.586(3) . ?
Ce2 C34 2.617(3) . ?
Ce2 C39 2.871(2) . ?
Ce2 Si9 3.2379(8) . ?
Ce2 H7S 2.47(3) . ?
Ce2 H9S 2.46(3) . ?
C1 C6 1.489(4) . ?
C1 Si1 1.829(3) . ?
C1 Si2 1.861(3) . ?
C2 Si1 1.872(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.869(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si2 1.858(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.885(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.405(4) . ?
C6 C7 1.409(4) . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.482(4) . ?
C12 Si3 1.829(3) . ?
C12 Si4 1.863(3) . ?
C13 Si3 1.871(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si3 1.877(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si4 1.875(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si4 1.866(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.409(4) . ?
C17 C22 1.414(4) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.478(4) . ?
C23 Si5 1.835(3) . ?
C23 Si6 1.850(3) . ?
C24 Si5 1.870(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si5 1.868(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si6 1.866(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si6 1.874(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.412(4) . ?
C28 C29 1.425(4) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.497(4) . ?
C34 Si7 1.829(3) . ?
C34 Si8 1.860(3) . ?
C35 Si7 1.871(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si7 1.865(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si8 1.867(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Si8 1.872(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.408(4) . ?
C39 C44 1.411(4) . ?
C40 C41 1.379(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.488(4) . ?
C45 Si9 1.829(3) . ?
C45 Si10 1.854(3) . ?
C46 Si9 1.871(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 Si9 1.867(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 Si10 1.861(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Si10 1.873(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.414(4) . ?
C50 C51 1.415(4) . ?
C51 C52 1.379(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.480(4) . ?
C56 Si12 1.841(3) . ?
C56 Si11 1.858(3) . ?
C57 Si11 1.863(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 Si11 1.864(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 Si12 1.876(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 Si12 1.862(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.409(4) . ?
C61 C62 1.415(4) . ?
C62 C63 1.391(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.373(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
Si1 H1S 1.47(3) . ?
Si2 H2S 1.42(3) . ?
Si3 H3S 1.50(3) . ?
Si4 H4S 1.45(3) . ?
Si5 H5S 1.41(3) . ?
Si6 H6S 1.39(3) . ?
Si7 H7S 1.48(3) . ?
Si8 H8S 1.39(3) . ?
Si9 H9S 1.48(3) . ?
Si10 H10S 1.36(3) . ?
Si11 H11S 1.38(3) . ?
Si12 H12 1.39(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
C1 Ce1 C12 116.00(9) . . ?
C1 Ce1 C23 122.90(9) . . ?
C12 Ce1 C23 117.20(9) . . ?
C1 Ce1 H1S 60.9(7) . . ?
C12 Ce1 H1S 73.0(7) . . ?
C23 Ce1 H1S 118.7(7) . . ?
C1 Ce1 H3S 123.5(7) . . ?
C12 Ce1 H3S 61.2(7) . . ?
C23 Ce1 H3S 69.4(7) . . ?
H1S Ce1 H3S 65.7(10) . . ?
C1 Ce1 H5S 72.1(6) . . ?
C12 Ce1 H5S 133.5(6) . . ?
C23 Ce1 H5S 56.8(6) . . ?
H1S Ce1 H5S 73.3(10) . . ?
H3S Ce1 H5S 76.2(10) . . ?
C56 Ce2 C34 112.53(9) . . ?
C56 Ce2 C39 129.44(8) . . ?
C34 Ce2 C39 31.21(8) . . ?
C56 Ce2 Si9 95.49(6) . . ?
C34 Ce2 Si9 124.79(6) . . ?
C39 Ce2 Si9 132.18(5) . . ?
C56 Ce2 H7S 117.5(7) . . ?
C34 Ce2 H7S 61.5(7) . . ?
C39 Ce2 H7S 79.5(7) . . ?
Si9 Ce2 H7S 63.5(7) . . ?
C56 Ce2 H9S 71.5(7) . . ?
C34 Ce2 H9S 125.4(6) . . ?
C39 Ce2 H9S 148.3(7) . . ?
Si9 Ce2 H9S 25.8(7) . . ?
H7S Ce2 H9S 69.0(9) . . ?
C6 C1 Si1 123.0(2) . . ?
C6 C1 Si2 114.9(2) . . ?
Si1 C1 Si2 112.99(16) . . ?
C6 C1 Ce1 84.77(16) . . ?
Si1 C1 Ce1 89.22(11) . . ?
Si2 C1 Ce1 128.12(14) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 115.1(3) . . ?
C11 C6 C1 125.1(3) . . ?
C7 C6 C1 119.8(3) . . ?
C8 C7 C6 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C6 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C6 C11 H11 118.9 . . ?
C17 C12 Si3 121.8(2) . . ?
C17 C12 Si4 115.8(2) . . ?
Si3 C12 Si4 115.70(16) . . ?
C17 C12 Ce1 81.69(15) . . ?
Si3 C12 Ce1 88.76(12) . . ?
Si4 C12 Ce1 126.54(14) . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 115.5(3) . . ?
C18 C17 C12 119.7(3) . . ?
C22 C17 C12 124.7(3) . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 121.7(3) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
C28 C23 Si5 117.6(2) . . ?
C28 C23 Si6 113.9(2) . . ?
Si5 C23 Si6 121.84(15) . . ?
C28 C23 Ce1 77.81(15) . . ?
Si5 C23 Ce1 92.35(11) . . ?
Si6 C23 Ce1 123.79(13) . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 114.8(3) . . ?
C33 C28 C23 124.7(3) . . ?
C29 C28 C23 120.2(3) . . ?
C30 C29 C28 122.4(3) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 117.9(3) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 121.7(3) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C39 C34 Si7 123.01(19) . . ?
C39 C34 Si8 112.29(18) . . ?
Si7 C34 Si8 112.66(14) . . ?
C39 C34 Ce2 83.83(15) . . ?
Si7 C34 Ce2 90.08(10) . . ?
Si8 C34 Ce2 133.03(13) . . ?
Si7 C35 H35A 109.5 . . ?
Si7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si7 C36 H36A 109.5 . . ?
Si7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si8 C37 H37A 109.5 . . ?
Si8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si8 C38 H38A 109.5 . . ?
Si8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 115.7(2) . . ?
C40 C39 C34 124.8(2) . . ?
C44 C39 C34 119.5(2) . . ?
C40 C39 Ce2 123.95(18) . . ?
C44 C39 Ce2 80.98(15) . . ?
C34 C39 Ce2 64.96(13) . . ?
C41 C40 C39 121.8(3) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 122.1(3) . . ?
C43 C44 H44 118.9 . . ?
C39 C44 H44 118.9 . . ?
C50 C45 Si9 119.96(19) . . ?
C50 C45 Si10 112.17(19) . . ?
Si9 C45 Si10 124.12(15) . . ?
Si9 C46 H46A 109.5 . . ?
Si9 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si9 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si9 C47 H47A 109.5 . . ?
Si9 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si9 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si10 C48 H48A 109.5 . . ?
Si10 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si10 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si10 C49 H49A 109.5 . . ?
Si10 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si10 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 114.9(3) . . ?
C55 C50 C45 120.1(2) . . ?
C51 C50 C45 124.8(3) . . ?
C52 C51 C50 122.1(3) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C51 C52 C53 121.1(3) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 118.8(3) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 120.7(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C50 122.3(3) . . ?
C54 C55 H55 118.8 . . ?
C50 C55 H55 118.8 . . ?
C61 C56 Si12 117.4(2) . . ?
C61 C56 Si11 111.9(2) . . ?
Si12 C56 Si11 117.17(15) . . ?
C61 C56 Ce2 83.52(16) . . ?
Si12 C56 Ce2 106.04(13) . . ?
Si11 C56 Ce2 116.12(13) . . ?
Si11 C57 H57A 109.5 . . ?
Si11 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si11 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si11 C58 H58A 109.5 . . ?
Si11 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si11 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si12 C59 H59A 109.5 . . ?
Si12 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si12 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si12 C60 H60A 109.5 . . ?
Si12 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si12 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 114.8(3) . . ?
C66 C61 C56 124.6(3) . . ?
C62 C61 C56 120.4(3) . . ?
C63 C62 C61 122.6(3) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 118.9(3) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C66 121.4(3) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 122.0(3) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
C1 Si1 C3 123.84(15) . . ?
C1 Si1 C2 113.89(17) . . ?
C3 Si1 C2 106.57(16) . . ?
C1 Si1 H1S 100.7(12) . . ?
C3 Si1 H1S 105.9(12) . . ?
C2 Si1 H1S 103.6(12) . . ?
C4 Si2 C1 115.65(16) . . ?
C4 Si2 C5 105.94(19) . . ?
C1 Si2 C5 109.91(17) . . ?
C4 Si2 H2S 108.1(13) . . ?
C1 Si2 H2S 109.6(13) . . ?
C5 Si2 H2S 107.3(13) . . ?
C12 Si3 C13 122.38(16) . . ?
C12 Si3 C14 114.24(17) . . ?
C13 Si3 C14 107.59(17) . . ?
C12 Si3 H3S 101.5(12) . . ?
C13 Si3 H3S 103.3(12) . . ?
C14 Si3 H3S 105.7(12) . . ?
C12 Si4 C16 114.09(17) . . ?
C12 Si4 C15 111.63(18) . . ?
C16 Si4 C15 105.3(2) . . ?
C12 Si4 H4S 113.3(14) . . ?
C16 Si4 H4S 106.6(14) . . ?
C15 Si4 H4S 105.1(14) . . ?
C23 Si5 C25 119.29(16) . . ?
C23 Si5 C24 117.65(15) . . ?
C25 Si5 C24 105.64(18) . . ?
C23 Si5 H5S 100.0(12) . . ?
C25 Si5 H5S 108.1(12) . . ?
C24 Si5 H5S 104.7(12) . . ?
C23 Si6 C26 110.22(15) . . ?
C23 Si6 C27 115.50(15) . . ?
C26 Si6 C27 106.44(17) . . ?
C23 Si6 H6S 112.5(12) . . ?
C26 Si6 H6S 108.8(12) . . ?
C27 Si6 H6S 102.9(12) . . ?
C34 Si7 C36 113.14(15) . . ?
C34 Si7 C35 123.99(14) . . ?
C36 Si7 C35 107.01(16) . . ?
C34 Si7 H7S 102.9(11) . . ?
C36 Si7 H7S 104.6(11) . . ?
C35 Si7 H7S 102.9(11) . . ?
C34 Si8 C37 114.56(13) . . ?
C34 Si8 C38 109.76(14) . . ?
C37 Si8 C38 105.65(15) . . ?
C34 Si8 H8S 111.9(11) . . ?
C37 Si8 H8S 106.0(11) . . ?
C38 Si8 H8S 108.6(12) . . ?
C45 Si9 C47 117.96(14) . . ?
C45 Si9 C46 121.01(14) . . ?
C47 Si9 C46 105.55(15) . . ?
C45 Si9 Ce2 55.57(9) . . ?
C47 Si9 Ce2 116.63(11) . . ?
C46 Si9 Ce2 132.66(11) . . ?
C45 Si9 H9S 101.0(11) . . ?
C47 Si9 H9S 104.4(11) . . ?
C46 Si9 H9S 104.6(11) . . ?
Ce2 Si9 H9S 46.2(11) . . ?
C45 Si10 C48 116.36(14) . . ?
C45 Si10 C49 110.16(14) . . ?
C48 Si10 C49 107.11(15) . . ?
C45 Si10 H10S 111.6(12) . . ?
C48 Si10 H10S 105.7(12) . . ?
C49 Si10 H10S 105.3(12) . . ?
C56 Si11 C57 110.37(15) . . ?
C56 Si11 C58 115.66(16) . . ?
C57 Si11 C58 106.88(18) . . ?
C56 Si11 H11S 113.9(13) . . ?
C57 Si11 H11S 104.6(13) . . ?
C58 Si11 H11S 104.6(12) . . ?
C56 Si12 C60 115.25(16) . . ?
C56 Si12 C59 114.59(17) . . ?
C60 Si12 C59 107.27(19) . . ?
C56 Si12 H12 107.9(13) . . ?
C60 Si12 H12 107.4(13) . . ?
C59 Si12 H12 103.5(13) . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_6_NdCSiHMe2Ph
_database_code_depnum_ccdc_archive 'CCDC 1517685'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H57 Nd Si6'
_chemical_formula_sum            'C33 H57 Nd Si6'
_chemical_formula_weight         766.56

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.3348(19)
_cell_length_b                   19.8432(17)
_cell_length_c                   19.8549(17)
_cell_angle_alpha                90
_cell_angle_beta                 116.0170(10)
_cell_angle_gamma                90
_cell_volume                     7907.9(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.2741
_cell_measurement_theta_max      25.1756


_exptl_special_details           
;

A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             3192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.515
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.89
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'X-Ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113017
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.014
_diffrn_reflns_theta_max         28.837
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20627
_reflns_number_gt                15075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.

Two chemically equivalent molecules were found in an asymmetric unit of
the primitive monoclinic cell

H-atoms belonged to Si atoms were found objectively on a difference Fourier
map.
Other hydrogen atoms were placed in the structure factor calculation at
idealized positions. All H-atoms were allowed to ride on the neighboring atoms
with relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+7.2457P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20627
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.36185(2) 0.35098(2) 0.14101(2) 0.02370(4) Uani 1 1 d . . . . .
Nd2 Nd 0.89080(2) 0.32559(2) 0.59156(2) 0.02071(4) Uani 1 1 d . . . . .
C1 C 0.42281(16) 0.25516(17) 0.10488(18) 0.0316(7) Uani 1 1 d . . . . .
C2 C 0.4852(2) 0.3319(2) 0.0059(2) 0.0549(11) Uani 1 1 d . . . . .
H2A H 0.4977 0.2892 -0.0092 0.082 Uiso 1 1 calc R U . . .
H2B H 0.5195 0.3658 0.0136 0.082 Uiso 1 1 calc R U . . .
H2C H 0.4424 0.3472 -0.0335 0.082 Uiso 1 1 calc R U . . .
C3 C 0.56356(18) 0.3207(2) 0.1737(2) 0.0615(12) Uani 1 1 d . . . . .
H3A H 0.5620 0.3072 0.2203 0.092 Uiso 1 1 calc R U . . .
H3B H 0.5819 0.3664 0.1792 0.092 Uiso 1 1 calc R U . . .
H3C H 0.5919 0.2893 0.1625 0.092 Uiso 1 1 calc R U . . .
C4 C 0.5291(2) 0.1454(2) 0.1309(3) 0.0738(15) Uani 1 1 d . . . . .
H4A H 0.5067 0.1315 0.0783 0.111 Uiso 1 1 calc R U . . .
H4B H 0.5516 0.1065 0.1622 0.111 Uiso 1 1 calc R U . . .
H4C H 0.5621 0.1803 0.1368 0.111 Uiso 1 1 calc R U . . .
C5 C 0.4097(3) 0.1077(2) 0.1526(3) 0.0801(17) Uani 1 1 d . . . . .
H5A H 0.3809 0.1198 0.1763 0.120 Uiso 1 1 calc R U . . .
H5B H 0.4366 0.0682 0.1779 0.120 Uiso 1 1 calc R U . . .
H5C H 0.3823 0.0972 0.0997 0.120 Uiso 1 1 calc R U . . .
C6 C 0.35459(16) 0.24359(16) 0.04475(18) 0.0295(7) Uani 1 1 d . . . . .
C7 C 0.30444(17) 0.22042(16) 0.06410(19) 0.0334(8) Uani 1 1 d . . . . .
H7 H 0.3153 0.2131 0.1154 0.040 Uiso 1 1 calc R U . . .
C8 C 0.23974(18) 0.20796(17) 0.0105(2) 0.0397(9) Uani 1 1 d . . . . .
H8 H 0.2077 0.1910 0.0256 0.048 Uiso 1 1 calc R U . . .
C9 C 0.22166(18) 0.22002(17) -0.0644(2) 0.0404(9) Uani 1 1 d . . . . .
H9 H 0.1776 0.2111 -0.1013 0.048 Uiso 1 1 calc R U . . .
C10 C 0.26925(18) 0.24539(17) -0.0847(2) 0.0378(8) Uani 1 1 d . . . . .
H10 H 0.2572 0.2549 -0.1359 0.045 Uiso 1 1 calc R U . . .
C11 C 0.33335(17) 0.25700(17) -0.03223(18) 0.0332(8) Uani 1 1 d . . . . .
H11 H 0.3645 0.2746 -0.0482 0.040 Uiso 1 1 calc R U . . .
C12 C 0.37950(16) 0.35355(16) 0.27925(18) 0.0307(7) Uani 1 1 d . . . . .
C13 C 0.52787(19) 0.2889(2) 0.3723(2) 0.0491(10) Uani 1 1 d . . . . .
H13A H 0.5270 0.2902 0.4212 0.074 Uiso 1 1 calc R U . . .
H13B H 0.5732 0.2983 0.3787 0.074 Uiso 1 1 calc R U . . .
H13C H 0.5140 0.2442 0.3498 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5098(2) 0.4376(2) 0.3442(2) 0.0582(12) Uani 1 1 d . . . . .
H14A H 0.4801 0.4736 0.3140 0.087 Uiso 1 1 calc R U . . .
H14B H 0.5519 0.4399 0.3402 0.087 Uiso 1 1 calc R U . . .
H14C H 0.5184 0.4433 0.3967 0.087 Uiso 1 1 calc R U . . .
C15 C 0.3999(3) 0.4083(2) 0.4323(2) 0.0681(14) Uani 1 1 d . . . . .
H15A H 0.3950 0.3620 0.4465 0.102 Uiso 1 1 calc R U . . .
H15B H 0.3826 0.4398 0.4574 0.102 Uiso 1 1 calc R U . . .
H15C H 0.4472 0.4178 0.4475 0.102 Uiso 1 1 calc R U . . .
C16 C 0.2625(2) 0.4152(2) 0.3072(2) 0.0584(12) Uani 1 1 d . . . . .
H16A H 0.2351 0.4266 0.2544 0.088 Uiso 1 1 calc R U . . .
H16B H 0.2539 0.4477 0.3391 0.088 Uiso 1 1 calc R U . . .
H16C H 0.2511 0.3698 0.3171 0.088 Uiso 1 1 calc R U . . .
C17 C 0.33918(16) 0.29043(16) 0.25927(17) 0.0295(7) Uani 1 1 d . . . . .
C18 C 0.27220(16) 0.29238(17) 0.20517(19) 0.0333(8) Uani 1 1 d . . . . .
H18 H 0.2539 0.3342 0.1819 0.040 Uiso 1 1 calc R U . . .
C19 C 0.23180(18) 0.2353(2) 0.1846(2) 0.0429(9) Uani 1 1 d . . . . .
H19 H 0.1866 0.2389 0.1486 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2571(2) 0.1739(2) 0.2159(2) 0.0446(9) Uani 1 1 d . . . . .
H20 H 0.2295 0.1349 0.2022 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3230(2) 0.16932(19) 0.2677(2) 0.0456(10) Uani 1 1 d . . . . .
H21 H 0.3409 0.1269 0.2894 0.055 Uiso 1 1 calc R U . . .
C22 C 0.36354(18) 0.22597(17) 0.28841(19) 0.0341(8) Uani 1 1 d . . . . .
H22 H 0.4090 0.2212 0.3232 0.041 Uiso 1 1 calc R U . . .
C23 C 0.32454(16) 0.45788(16) 0.05441(18) 0.0284(7) Uani 1 1 d . . . . .
C24 C 0.3509(2) 0.5946(2) 0.1489(3) 0.0688(14) Uani 1 1 d . . . . .
H24A H 0.3195 0.6151 0.1016 0.103 Uiso 1 1 calc R U . . .
H24B H 0.3887 0.6251 0.1746 0.103 Uiso 1 1 calc R U . . .
H24C H 0.3284 0.5866 0.1809 0.103 Uiso 1 1 calc R U . . .
C25 C 0.4637(2) 0.5330(2) 0.1305(3) 0.0590(12) Uani 1 1 d . . . . .
H25A H 0.4805 0.4932 0.1149 0.089 Uiso 1 1 calc R U . . .
H25B H 0.4955 0.5460 0.1814 0.089 Uiso 1 1 calc R U . . .
H25C H 0.4583 0.5703 0.0960 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3918(2) 0.4989(2) -0.0499(2) 0.0566(11) Uani 1 1 d . . . . .
H26A H 0.3970 0.5463 -0.0344 0.085 Uiso 1 1 calc R U . . .
H26B H 0.3850 0.4959 -0.1020 0.085 Uiso 1 1 calc R U . . .
H26C H 0.4319 0.4738 -0.0176 0.085 Uiso 1 1 calc R U . . .
C27 C 0.24507(19) 0.5147(2) -0.1021(2) 0.0498(10) Uani 1 1 d . . . . .
H27A H 0.2045 0.4956 -0.1023 0.075 Uiso 1 1 calc R U . . .
H27B H 0.2409 0.5153 -0.1534 0.075 Uiso 1 1 calc R U . . .
H27C H 0.2514 0.5608 -0.0825 0.075 Uiso 1 1 calc R U . . .
C28 C 0.26152(15) 0.43778(15) 0.05638(17) 0.0268(7) Uani 1 1 d . . . . .
C29 C 0.22503(15) 0.38172(17) 0.01380(18) 0.0302(7) Uani 1 1 d . . . . .
H29 H 0.2416 0.3581 -0.0161 0.036 Uiso 1 1 calc R U . . .
C30 C 0.16613(16) 0.36013(18) 0.0142(2) 0.0372(8) Uani 1 1 d . . . . .
H30 H 0.1427 0.3230 -0.0161 0.045 Uiso 1 1 calc R U . . .
C31 C 0.14150(17) 0.39210(19) 0.0582(2) 0.0416(9) Uani 1 1 d . . . . .
H31 H 0.1006 0.3781 0.0576 0.050 Uiso 1 1 calc R U . . .
C32 C 0.17709(19) 0.44466(19) 0.1033(2) 0.0436(9) Uani 1 1 d . . . . .
H32 H 0.1609 0.4664 0.1346 0.052 Uiso 1 1 calc R U . . .
C33 C 0.23617(18) 0.46637(17) 0.1036(2) 0.0366(8) Uani 1 1 d . . . . .
H33 H 0.2604 0.5017 0.1367 0.044 Uiso 1 1 calc R U . . .
C34 C 0.93267(15) 0.21392(15) 0.56092(16) 0.0244(6) Uani 1 1 d . . . . .
C35 C 1.07562(18) 0.1908(2) 0.7065(2) 0.0471(10) Uani 1 1 d . . . . .
H35A H 1.0887 0.1532 0.6838 0.071 Uiso 1 1 calc R U . . .
H35B H 1.0915 0.1825 0.7602 0.071 Uiso 1 1 calc R U . . .
H35C H 1.0953 0.2327 0.6991 0.071 Uiso 1 1 calc R U . . .
C36 C 0.9503(2) 0.12855(19) 0.6982(2) 0.0469(10) Uani 1 1 d . . . . .
H36A H 0.9014 0.1299 0.6744 0.070 Uiso 1 1 calc R U . . .
H36B H 0.9669 0.1336 0.7526 0.070 Uiso 1 1 calc R U . . .
H36C H 0.9652 0.0853 0.6872 0.070 Uiso 1 1 calc R U . . .
C37 C 0.95622(18) 0.07331(18) 0.5150(2) 0.0440(9) Uani 1 1 d . . . . .
H37A H 0.9795 0.0899 0.4863 0.066 Uiso 1 1 calc R U . . .
H37B H 0.9347 0.0302 0.4941 0.066 Uiso 1 1 calc R U . . .
H37C H 0.9883 0.0670 0.5675 0.066 Uiso 1 1 calc R U . . .
C38 C 0.83717(17) 0.14860(18) 0.4077(2) 0.0403(9) Uani 1 1 d . . . . .
H38A H 0.8004 0.1788 0.4013 0.060 Uiso 1 1 calc R U . . .
H38B H 0.8192 0.1051 0.3842 0.060 Uiso 1 1 calc R U . . .
H38C H 0.8633 0.1686 0.3839 0.060 Uiso 1 1 calc R U . . .
C39 C 0.95540(15) 0.25817(14) 0.51568(16) 0.0220(6) Uani 1 1 d . . . . .
C40 C 0.90777(16) 0.29393(16) 0.45421(17) 0.0264(7) Uani 1 1 d . . . . .
H40 H 0.8620 0.2889 0.4426 0.032 Uiso 1 1 calc R U . . .
C41 C 0.92526(17) 0.33642(16) 0.40976(17) 0.0295(7) Uani 1 1 d . . . . .
H41 H 0.8917 0.3590 0.3682 0.035 Uiso 1 1 calc R U . . .
C42 C 0.99138(17) 0.34546(17) 0.42637(19) 0.0337(8) Uani 1 1 d . . . . .
H42 H 1.0038 0.3748 0.3968 0.040 Uiso 1 1 calc R U . . .
C43 C 1.03937(17) 0.31155(17) 0.48621(19) 0.0339(8) Uani 1 1 d . . . . .
H43 H 1.0850 0.3174 0.4974 0.041 Uiso 1 1 calc R U . . .
C44 C 1.02227(15) 0.26913(16) 0.53026(18) 0.0268(7) Uani 1 1 d . . . . .
H44 H 1.0565 0.2468 0.5715 0.032 Uiso 1 1 calc R U . . .
C45 C 0.97832(15) 0.40978(15) 0.68779(16) 0.0245(6) Uani 1 1 d . . . . .
C46 C 0.9130(2) 0.45924(19) 0.7949(2) 0.0443(9) Uani 1 1 d . . . . .
H46A H 0.9449 0.4966 0.8117 0.066 Uiso 1 1 calc R U . . .
H46B H 0.9066 0.4417 0.8375 0.066 Uiso 1 1 calc R U . . .
H46C H 0.8702 0.4753 0.7562 0.066 Uiso 1 1 calc R U . . .
C47 C 0.99560(18) 0.33518(19) 0.83651(19) 0.0395(9) Uani 1 1 d . . . . .
H47A H 1.0149 0.2984 0.8196 0.059 Uiso 1 1 calc R U . . .
H47B H 0.9668 0.3165 0.8574 0.059 Uiso 1 1 calc R U . . .
H47C H 1.0314 0.3615 0.8750 0.059 Uiso 1 1 calc R U . . .
C48 C 1.12389(17) 0.36540(19) 0.8007(2) 0.0408(9) Uani 1 1 d . . . . .
H48A H 1.1219 0.3921 0.8411 0.061 Uiso 1 1 calc R U . . .
H48B H 1.1697 0.3651 0.8061 0.061 Uiso 1 1 calc R U . . .
H48C H 1.1097 0.3191 0.8032 0.061 Uiso 1 1 calc R U . . .
C49 C 1.10201(17) 0.48841(18) 0.70539(19) 0.0376(8) Uani 1 1 d . . . . .
H49A H 1.0707 0.5124 0.6606 0.056 Uiso 1 1 calc R U . . .
H49B H 1.1449 0.4835 0.7035 0.056 Uiso 1 1 calc R U . . .
H49C H 1.1083 0.5140 0.7502 0.056 Uiso 1 1 calc R U . . .
C50 C 0.94123(15) 0.45592(15) 0.62421(17) 0.0254(7) Uani 1 1 d . . . . .
C51 C 0.94679(16) 0.44835(16) 0.55624(17) 0.0288(7) Uani 1 1 d . . . . .
H51 H 0.9752 0.4144 0.5527 0.035 Uiso 1 1 calc R U . . .
C52 C 0.91150(17) 0.48955(17) 0.49422(18) 0.0352(8) Uani 1 1 d . . . . .
H52 H 0.9177 0.4844 0.4501 0.042 Uiso 1 1 calc R U . . .
C53 C 0.86806(18) 0.53728(18) 0.4964(2) 0.0408(9) Uani 1 1 d . . . . .
H53 H 0.8435 0.5646 0.4538 0.049 Uiso 1 1 calc R U . . .
C54 C 0.86062(17) 0.54509(17) 0.5612(2) 0.0381(8) Uani 1 1 d . . . . .
H54 H 0.8306 0.5782 0.5631 0.046 Uiso 1 1 calc R U . . .
C55 C 0.89595(16) 0.50569(16) 0.62358(19) 0.0325(8) Uani 1 1 d . . . . .
H55 H 0.8895 0.5124 0.6673 0.039 Uiso 1 1 calc R U . . .
C56 C 0.77068(15) 0.31453(16) 0.57108(17) 0.0270(7) Uani 1 1 d . . . . .
C57 C 0.7371(2) 0.3687(2) 0.6996(2) 0.0491(10) Uani 1 1 d . . . . .
H57A H 0.7053 0.3325 0.6938 0.074 Uiso 1 1 calc R U . . .
H57B H 0.7236 0.4098 0.7168 0.074 Uiso 1 1 calc R U . . .
H57C H 0.7816 0.3552 0.7367 0.074 Uiso 1 1 calc R U . . .
C58 C 0.65183(19) 0.4076(2) 0.5400(2) 0.0557(11) Uani 1 1 d . . . . .
H58A H 0.6518 0.4236 0.4933 0.084 Uiso 1 1 calc R U . . .
H58B H 0.6349 0.4432 0.5613 0.084 Uiso 1 1 calc R U . . .
H58C H 0.6232 0.3678 0.5296 0.084 Uiso 1 1 calc R U . . .
C59 C 0.8005(2) 0.2117(2) 0.7012(2) 0.0581(12) Uani 1 1 d . . . . .
H59A H 0.8468 0.2270 0.7211 0.087 Uiso 1 1 calc R U . . .
H59B H 0.7995 0.1633 0.7100 0.087 Uiso 1 1 calc R U . . .
H59C H 0.7778 0.2360 0.7263 0.087 Uiso 1 1 calc R U . . .
C60 C 0.6674(2) 0.2051(2) 0.5650(3) 0.0610(12) Uani 1 1 d . . . . .
H60A H 0.6462 0.2362 0.5864 0.092 Uiso 1 1 calc R U . . .
H60B H 0.6644 0.1590 0.5810 0.092 Uiso 1 1 calc R U . . .
H60C H 0.6446 0.2077 0.5102 0.092 Uiso 1 1 calc R U . . .
C61 C 0.75483(14) 0.32588(16) 0.49144(17) 0.0257(7) Uani 1 1 d . . . . .
C62 C 0.77247(16) 0.38680(17) 0.46860(18) 0.0315(7) Uani 1 1 d . . . . .
H62 H 0.7938 0.4207 0.5051 0.038 Uiso 1 1 calc R U . . .
C63 C 0.75998(18) 0.39949(19) 0.3945(2) 0.0401(9) Uani 1 1 d . . . . .
H63 H 0.7722 0.4416 0.3814 0.048 Uiso 1 1 calc R U . . .
C64 C 0.73002(18) 0.3512(2) 0.34009(19) 0.0412(9) Uani 1 1 d . . . . .
H64 H 0.7208 0.3597 0.2894 0.049 Uiso 1 1 calc R U . . .
C65 C 0.71365(17) 0.2901(2) 0.36079(19) 0.0388(9) Uani 1 1 d . . . . .
H65 H 0.6936 0.2562 0.3239 0.047 Uiso 1 1 calc R U . . .
C66 C 0.72574(15) 0.27715(17) 0.43384(18) 0.0309(7) Uani 1 1 d . . . . .
H66 H 0.7142 0.2343 0.4460 0.037 Uiso 1 1 calc R U . . .
Si1 Si 0.47735(5) 0.31939(6) 0.09516(6) 0.0386(2) Uani 1 1 d . . . . .
H1S H 0.4452(17) 0.3827(17) 0.1025(19) 0.046 Uiso 1 1 d . U . . .
Si2 Si 0.46589(6) 0.17980(6) 0.16044(6) 0.0522(3) Uani 1 1 d . . . . .
H2S H 0.5050(19) 0.1970(19) 0.238(2) 0.063 Uiso 1 1 d . U . . .
Si3 Si 0.46955(5) 0.35406(5) 0.30936(5) 0.0364(2) Uani 1 1 d . . . . .
H3S H 0.4739(17) 0.3460(17) 0.2398(19) 0.044 Uiso 1 1 d . U . . .
Si4 Si 0.35203(6) 0.41818(5) 0.32770(6) 0.0443(3) Uani 1 1 d . . . . .
H4S H 0.3676(18) 0.4827(18) 0.311(2) 0.053 Uiso 1 1 d . U . . .
Si5 Si 0.38164(5) 0.51301(5) 0.12927(5) 0.0342(2) Uani 1 1 d . . . . .
H5S H 0.4000(16) 0.4711(17) 0.1929(18) 0.041 Uiso 1 1 d . U . . .
Si6 Si 0.31803(5) 0.46230(5) -0.04174(5) 0.0340(2) Uani 1 1 d . . . . .
H6S H 0.3115(16) 0.3989(17) -0.0772(18) 0.041 Uiso 1 1 d . U . . .
Si7 Si 0.98287(5) 0.19855(5) 0.66115(5) 0.0288(2) Uani 1 1 d . . . . .
H7S H 0.9696(15) 0.2598(16) 0.6925(17) 0.035 Uiso 1 1 d . U . . .
Si8 Si 0.89159(4) 0.13596(4) 0.50934(5) 0.02709(19) Uani 1 1 d . . . . .
H8S H 0.8503(15) 0.1061(15) 0.5371(17) 0.033 Uiso 1 1 d . U . . .
Si9 Si 0.94564(4) 0.39069(5) 0.75562(5) 0.02595(19) Uani 1 1 d . . . . .
H9S H 0.8838(15) 0.3513(15) 0.7077(17) 0.031 Uiso 1 1 d . U . . .
Si10 Si 1.06779(4) 0.40302(5) 0.70885(5) 0.02759(19) Uani 1 1 d . . . . .
H10S H 1.0767(15) 0.3674(16) 0.6542(17) 0.033 Uiso 1 1 d . U . . .
Si11 Si 0.73851(5) 0.38505(5) 0.60815(5) 0.0331(2) Uani 1 1 d . . . . .
H11S H 0.7756(16) 0.4436(16) 0.6173(18) 0.040 Uiso 1 1 d . U . . .
Si12 Si 0.75734(5) 0.22882(5) 0.59846(6) 0.0354(2) Uani 1 1 d . . . . .
H12S H 0.7819(17) 0.1830(17) 0.5669(18) 0.043 Uiso 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
Nd1 C12 2.597(3) . ?
Nd1 C1 2.615(3) . ?
Nd1 C23 2.625(3) . ?
Nd1 Si3 3.1479(10) . ?
Nd1 Si1 3.1522(10) . ?
Nd1 H1S 2.39(3) . ?
Nd1 H3S 2.41(3) . ?
Nd1 H5S 2.59(3) . ?
Nd2 C56 2.541(3) . ?
Nd2 C34 2.579(3) . ?
Nd2 C45 2.643(3) . ?
Nd2 H7S 2.39(3) . ?
Nd2 H9S 2.43(3) . ?
C1 C6 1.484(4) . ?
C1 Si1 1.831(4) . ?
C1 Si2 1.857(3) . ?
C2 Si1 1.872(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.872(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si2 1.880(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.863(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.411(5) . ?
C6 C11 1.413(4) . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.491(5) . ?
C12 Si3 1.830(3) . ?
C12 Si4 1.861(3) . ?
C13 Si3 1.871(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si3 1.869(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si4 1.884(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si4 1.859(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.408(5) . ?
C17 C22 1.411(4) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.480(4) . ?
C23 Si5 1.836(3) . ?
C23 Si6 1.852(3) . ?
C24 Si5 1.866(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si5 1.865(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si6 1.871(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si6 1.860(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.409(4) . ?
C28 C29 1.418(4) . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.495(4) . ?
C34 Si7 1.831(3) . ?
C34 Si8 1.860(3) . ?
C35 Si7 1.868(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si7 1.864(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si8 1.871(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Si8 1.861(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.409(4) . ?
C39 C44 1.408(4) . ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.483(4) . ?
C45 Si9 1.831(3) . ?
C45 Si10 1.858(3) . ?
C46 Si9 1.869(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 Si9 1.862(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 Si10 1.856(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Si10 1.872(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.410(4) . ?
C50 C51 1.416(4) . ?
C51 C52 1.398(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.370(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.478(4) . ?
C56 Si12 1.849(3) . ?
C56 Si11 1.865(3) . ?
C57 Si11 1.860(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 Si11 1.866(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 Si12 1.865(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 Si12 1.879(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.407(4) . ?
C61 C66 1.419(4) . ?
C62 C63 1.395(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.378(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
Si1 H1S 1.49(3) . ?
Si2 H2S 1.45(4) . ?
Si3 H3S 1.43(3) . ?
Si4 H4S 1.40(4) . ?
Si5 H5S 1.41(3) . ?
Si6 H6S 1.42(3) . ?
Si7 H7S 1.45(3) . ?
Si8 H8S 1.40(3) . ?
Si9 H9S 1.51(3) . ?
Si10 H10S 1.38(3) . ?
Si11 H11S 1.39(3) . ?
Si12 H12S 1.35(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
C12 Nd1 C1 116.63(10) . . ?
C12 Nd1 C23 122.26(10) . . ?
C1 Nd1 C23 117.49(10) . . ?
C12 Nd1 Si3 35.53(8) . . ?
C1 Nd1 Si3 93.33(7) . . ?
C23 Nd1 Si3 123.71(7) . . ?
C12 Nd1 Si1 123.03(8) . . ?
C1 Nd1 Si1 35.49(8) . . ?
C23 Nd1 Si1 92.09(7) . . ?
Si3 Nd1 Si1 88.26(3) . . ?
C12 Nd1 H1S 123.7(8) . . ?
C1 Nd1 H1S 62.0(8) . . ?
C23 Nd1 H1S 69.2(8) . . ?
Si3 Nd1 H1S 89.7(8) . . ?
Si1 Nd1 H1S 26.8(8) . . ?
C12 Nd1 H3S 61.2(8) . . ?
C1 Nd1 H3S 73.4(8) . . ?
C23 Nd1 H3S 119.0(8) . . ?
Si3 Nd1 H3S 25.8(8) . . ?
Si1 Nd1 H3S 62.5(8) . . ?
H1S Nd1 H3S 66.1(11) . . ?
C12 Nd1 H5S 72.0(7) . . ?
C1 Nd1 H5S 131.2(7) . . ?
C23 Nd1 H5S 58.1(7) . . ?
Si3 Nd1 H5S 66.1(7) . . ?
Si1 Nd1 H5S 97.4(7) . . ?
H1S Nd1 H5S 73.6(11) . . ?
H3S Nd1 H5S 70.8(11) . . ?
C56 Nd2 C34 110.77(10) . . ?
C56 Nd2 C45 124.37(10) . . ?
C34 Nd2 C45 118.93(9) . . ?
C56 Nd2 H7S 115.1(7) . . ?
C34 Nd2 H7S 61.3(7) . . ?
C45 Nd2 H7S 72.5(7) . . ?
C56 Nd2 H9S 70.5(7) . . ?
C34 Nd2 H9S 125.8(7) . . ?
C45 Nd2 H9S 61.1(7) . . ?
H7S Nd2 H9S 69.5(10) . . ?
C6 C1 Si1 121.2(2) . . ?
C6 C1 Si2 115.8(2) . . ?
Si1 C1 Si2 115.33(18) . . ?
C6 C1 Nd1 81.89(18) . . ?
Si1 C1 Nd1 88.47(13) . . ?
Si2 C1 Nd1 128.25(16) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 115.2(3) . . ?
C7 C6 C1 119.2(3) . . ?
C11 C6 C1 125.5(3) . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C6 C11 H11 118.9 . . ?
C17 C12 Si3 122.7(2) . . ?
C17 C12 Si4 114.8(2) . . ?
Si3 C12 Si4 113.06(18) . . ?
C17 C12 Nd1 84.74(18) . . ?
Si3 C12 Nd1 88.91(13) . . ?
Si4 C12 Nd1 128.92(16) . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 115.3(3) . . ?
C18 C17 C12 119.7(3) . . ?
C22 C17 C12 125.0(3) . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 121.9(3) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
C28 C23 Si5 118.0(2) . . ?
C28 C23 Si6 113.2(2) . . ?
Si5 C23 Si6 121.27(17) . . ?
C28 C23 Nd1 78.31(17) . . ?
Si5 C23 Nd1 92.46(13) . . ?
Si6 C23 Nd1 124.90(15) . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 114.8(3) . . ?
C33 C28 C23 125.0(3) . . ?
C29 C28 C23 120.0(3) . . ?
C30 C29 C28 122.5(3) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.0(3) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 122.1(3) . . ?
C32 C33 H33 119.0 . . ?
C28 C33 H33 119.0 . . ?
C39 C34 Si7 122.9(2) . . ?
C39 C34 Si8 111.9(2) . . ?
Si7 C34 Si8 112.26(16) . . ?
C39 C34 Nd2 83.74(17) . . ?
Si7 C34 Nd2 89.96(12) . . ?
Si8 C34 Nd2 134.59(15) . . ?
Si7 C35 H35A 109.5 . . ?
Si7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si7 C36 H36A 109.5 . . ?
Si7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si8 C37 H37A 109.5 . . ?
Si8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si8 C38 H38A 109.5 . . ?
Si8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 115.5(3) . . ?
C40 C39 C34 119.3(3) . . ?
C44 C39 C34 125.2(3) . . ?
C41 C40 C39 122.6(3) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 119.4(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 121.1(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 121.8(3) . . ?
C43 C44 H44 119.1 . . ?
C39 C44 H44 119.1 . . ?
C50 C45 Si9 120.0(2) . . ?
C50 C45 Si10 112.3(2) . . ?
Si9 C45 Si10 123.77(16) . . ?
C50 C45 Nd2 79.34(17) . . ?
Si9 C45 Nd2 89.65(12) . . ?
Si10 C45 Nd2 119.89(14) . . ?
Si9 C46 H46A 109.5 . . ?
Si9 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si9 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si9 C47 H47A 109.5 . . ?
Si9 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si9 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si10 C48 H48A 109.5 . . ?
Si10 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si10 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si10 C49 H49A 109.5 . . ?
Si10 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si10 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 115.4(3) . . ?
C55 C50 C45 124.8(3) . . ?
C51 C50 C45 119.7(3) . . ?
C52 C51 C50 121.7(3) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 119.0(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C53 C54 C55 121.2(3) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C50 122.0(3) . . ?
C54 C55 H55 119.0 . . ?
C50 C55 H55 119.0 . . ?
C61 C56 Si12 117.4(2) . . ?
C61 C56 Si11 110.8(2) . . ?
Si12 C56 Si11 115.74(16) . . ?
C61 C56 Nd2 84.18(17) . . ?
Si12 C56 Nd2 109.11(14) . . ?
Si11 C56 Nd2 115.75(14) . . ?
Si11 C57 H57A 109.5 . . ?
Si11 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si11 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si11 C58 H58A 109.5 . . ?
Si11 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si11 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si12 C59 H59A 109.5 . . ?
Si12 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si12 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si12 C60 H60A 109.5 . . ?
Si12 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si12 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 114.8(3) . . ?
C62 C61 C56 120.4(3) . . ?
C66 C61 C56 124.6(3) . . ?
C63 C62 C61 122.7(3) . . ?
C63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 118.6(3) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C66 C65 C64 121.5(3) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C65 C66 C61 122.0(3) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
C1 Si1 C2 122.32(18) . . ?
C1 Si1 C3 114.27(19) . . ?
C2 Si1 C3 107.31(19) . . ?
C1 Si1 Nd1 56.03(10) . . ?
C2 Si1 Nd1 132.45(14) . . ?
C3 Si1 Nd1 115.46(14) . . ?
C1 Si1 H1S 101.8(13) . . ?
C2 Si1 H1S 103.4(13) . . ?
C3 Si1 H1S 105.7(13) . . ?
Nd1 Si1 H1S 46.5(13) . . ?
C1 Si2 C5 114.48(19) . . ?
C1 Si2 C4 111.8(2) . . ?
C5 Si2 C4 105.4(2) . . ?
C1 Si2 H2S 111.0(15) . . ?
C5 Si2 H2S 109.8(15) . . ?
C4 Si2 H2S 103.7(15) . . ?
C12 Si3 C14 114.02(19) . . ?
C12 Si3 C13 123.93(17) . . ?
C14 Si3 C13 106.56(18) . . ?
C12 Si3 Nd1 55.57(10) . . ?
C14 Si3 Nd1 115.45(13) . . ?
C13 Si3 Nd1 132.81(13) . . ?
C12 Si3 H3S 102.3(13) . . ?
C14 Si3 H3S 103.3(13) . . ?
C13 Si3 H3S 104.1(13) . . ?
Nd1 Si3 H3S 47.1(13) . . ?
C16 Si4 C12 115.59(17) . . ?
C16 Si4 C15 105.9(2) . . ?
C12 Si4 C15 109.96(19) . . ?
C16 Si4 H4S 109.3(14) . . ?
C12 Si4 H4S 109.8(14) . . ?
C15 Si4 H4S 105.8(15) . . ?
C23 Si5 C25 117.86(18) . . ?
C23 Si5 C24 119.88(18) . . ?
C25 Si5 C24 105.2(2) . . ?
C23 Si5 H5S 101.5(13) . . ?
C25 Si5 H5S 102.4(13) . . ?
C24 Si5 H5S 108.2(13) . . ?
C23 Si6 C27 109.96(17) . . ?
C23 Si6 C26 115.70(17) . . ?
C27 Si6 C26 106.41(19) . . ?
C23 Si6 H6S 114.5(13) . . ?
C27 Si6 H6S 107.8(13) . . ?
C26 Si6 H6S 101.8(13) . . ?
C34 Si7 C36 113.22(16) . . ?
C34 Si7 C35 123.94(16) . . ?
C36 Si7 C35 106.95(18) . . ?
C34 Si7 H7S 100.6(12) . . ?
C36 Si7 H7S 105.4(12) . . ?
C35 Si7 H7S 104.7(12) . . ?
C34 Si8 C38 114.51(15) . . ?
C34 Si8 C37 109.79(15) . . ?
C38 Si8 C37 105.91(17) . . ?
C34 Si8 H8S 112.8(12) . . ?
C38 Si8 H8S 104.8(12) . . ?
C37 Si8 H8S 108.7(13) . . ?
C45 Si9 C47 118.39(15) . . ?
C45 Si9 C46 120.77(16) . . ?
C47 Si9 C46 105.45(17) . . ?
C45 Si9 H9S 101.2(12) . . ?
C47 Si9 H9S 105.9(12) . . ?
C46 Si9 H9S 102.9(12) . . ?
C48 Si10 C45 116.49(15) . . ?
C48 Si10 C49 106.81(16) . . ?
C45 Si10 C49 110.02(15) . . ?
C48 Si10 H10S 107.4(13) . . ?
C45 Si10 H10S 111.8(13) . . ?
C49 Si10 H10S 103.4(13) . . ?
C57 Si11 C58 107.05(19) . . ?
C57 Si11 C56 115.42(17) . . ?
C58 Si11 C56 110.51(16) . . ?
C57 Si11 H11S 106.4(13) . . ?
C58 Si11 H11S 105.3(13) . . ?
C56 Si11 H11S 111.5(13) . . ?
C56 Si12 C59 114.58(18) . . ?
C56 Si12 C60 114.34(17) . . ?
C59 Si12 C60 107.5(2) . . ?
C56 Si12 H12S 109.4(14) . . ?
C59 Si12 H12S 105.3(14) . . ?
C60 Si12 H12S 104.9(14) . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_5_PrCSiHMe2Ph
_database_code_depnum_ccdc_archive 'CCDC 1517686'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H57 Pr Si6'
_chemical_formula_iupac          ?
_chemical_formula_weight         763.23

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.3310(6)
_cell_length_b                   19.8399(5)
_cell_length_c                   19.8802(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.0470(10)
_cell_angle_gamma                90
_cell_volume                     7913.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      3.3393
_cell_measurement_theta_max      72.2968
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184

_exptl_absorpt_coefficient_mu    11.325
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.40

_exptl_special_details           
;

A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            79681
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         72.55
_diffrn_reflns_theta_full        72.55
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atoms belonged to Si atoms were placed and geometrically fixed at Si-H
 distance of 1.410 Α and refined with relative isotropic displacement
 coefficients ( AFIX 13 1.410 ).
All other hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms
with relative isotropic displacement coefficients.
EADP restraint was used for few atoms. 

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             15456
_reflns_number_gt                14828
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.1931
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_number_reflns         15456
_refine_ls_number_parameters     708
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1410P)²+15.6818P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.942
_refine_diff_density_min         -2.923
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr1 0.86150(2) 0.64885(2) 0.14072(2) 0.00972(11) Uani d . . . 1 . .
Pr Pr2 0.60958(2) 0.32571(2) 0.40863(2) 0.00824(11) Uani d . . . 1 . .
C C1 0.9221(3) 0.7457(3) 0.1034(3) 0.0193(11) Uani d . . . 1 . .
C C2 0.9851(4) 0.6690(5) 0.0048(5) 0.0420(18) Uani d . . . 1 . .
H H2A 0.9423 0.654 -0.0348 0.063 Uiso calc U . R 1 . .
H H2B 1.0192 0.6349 0.0125 0.063 Uiso calc U . R 1 . .
H H2C 0.9979 0.7117 -0.0101 0.063 Uiso calc U . R 1 . .
C C3 1.0636(3) 0.6806(5) 0.1736(5) 0.048(2) Uani d . . . 1 . .
H H3A 1.0934 0.7073 0.1598 0.072 Uiso calc U . R 1 . .
H H3B 1.0798 0.634 0.1838 0.072 Uiso calc U . R 1 . .
H H3C 1.0626 0.6998 0.2185 0.072 Uiso calc U . R 1 . .
C C4 0.9078(5) 0.8933(4) 0.1502(6) 0.0568(17) Uani d . . . 1 . .
H H4A 0.8786 0.9012 0.0971 0.085 Uiso calc U . R 1 . .
H H4B 0.9342 0.9339 0.1721 0.085 Uiso calc U . R 1 . .
H H4C 0.8806 0.8827 0.1764 0.085 Uiso calc U . R 1 . .
C C5 1.0287(5) 0.8554(4) 0.1316(6) 0.0568(17) Uani d . . . 1 . .
H H5A 1.0646 0.8223 0.1433 0.085 Uiso calc U . R 1 . .
H H5B 1.0473 0.8972 0.159 0.085 Uiso calc U . R 1 . .
H H5C 1.0076 0.8645 0.0777 0.085 Uiso calc U . R 1 . .
C C6 0.8541(3) 0.7572(3) 0.0442(3) 0.0190(8) Uani d . . . 1 . .
C C7 0.8326(3) 0.7433(3) -0.0334(3) 0.0190(8) Uani d . . . 1 . .
H H7 0.8639 0.7258 -0.0493 0.023 Uiso calc U . R 1 . .
C C8 0.7678(3) 0.7546(3) -0.0860(3) 0.0254(12) Uani d . . . 1 . .
H H8 0.7555 0.7452 -0.1373 0.03 Uiso calc U . R 1 . .
C C9 0.7205(3) 0.7794(3) -0.0649(4) 0.0296(14) Uani d . . . 1 . .
H H9 0.6762 0.7874 -0.1014 0.036 Uiso calc U . R 1 . .
C C10 0.7388(3) 0.7921(3) 0.0095(4) 0.0256(12) Uani d . . . 1 . .
H H10 0.7068 0.8097 0.0243 0.031 Uiso calc U . R 1 . .
C C11 0.8045(3) 0.7794(3) 0.0642(3) 0.0197(11) Uani d . . . 1 . .
H H11 0.8152 0.786 0.1155 0.024 Uiso calc U . R 1 . .
C C12 0.8795(3) 0.6470(3) 0.2800(3) 0.0165(10) Uani d . . . 1 . .
C C13 1.0104(4) 0.5628(4) 0.3442(4) 0.046(2) Uani d . . . 1 . .
H H13A 1.0177 0.5565 0.3962 0.068 Uiso calc U . R 1 . .
H H13B 1.0532 0.5611 0.3418 0.068 Uiso calc U . R 1 . .
H H13C 0.9813 0.5268 0.313 0.068 Uiso calc U . R 1 . .
C C14 1.0285(3) 0.7113(4) 0.3721(4) 0.0368(16) Uani d . . . 1 . .
H H14A 1.0138 0.7561 0.3505 0.055 Uiso calc U . R 1 . .
H H14B 1.0735 0.7027 0.3773 0.055 Uiso calc U . R 1 . .
H H14C 1.0287 0.7091 0.4215 0.055 Uiso calc U . R 1 . .
C C15 0.7625(4) 0.5853(4) 0.3079(5) 0.0468(19) Uani d . . . 1 . .
H H15A 0.75 0.6318 0.3123 0.07 Uiso calc U . R 1 . .
H H15B 0.7551 0.5567 0.3438 0.07 Uiso calc U . R 1 . .
H H15C 0.7354 0.5689 0.257 0.07 Uiso calc U . R 1 . .
C C16 0.9002(6) 0.5920(4) 0.4329(5) 0.056(2) Uani d . . . 1 . .
H H16A 0.9462 0.5765 0.4493 0.084 Uiso calc U . R 1 . .
H H16B 0.8787 0.565 0.4575 0.084 Uiso calc U . R 1 . .
H H16C 0.9003 0.6396 0.4464 0.084 Uiso calc U . R 1 . .
C C17 0.8395(3) 0.7097(3) 0.2595(3) 0.0162(10) Uani d . . . 1 . .
C C18 0.7723(3) 0.7074(3) 0.2061(3) 0.0215(11) Uani d . . . 1 . .
H H18 0.7537 0.6656 0.1833 0.026 Uiso calc U . R 1 . .
C C19 0.7322(3) 0.7650(3) 0.1856(4) 0.0286(13) Uani d . . . 1 . .
H H19 0.6869 0.7614 0.1499 0.034 Uiso calc U . R 1 . .
C C20 0.7575(4) 0.8266(3) 0.2163(4) 0.0333(16) Uani d . . . 1 . .
H H20 0.7299 0.8655 0.2024 0.04 Uiso calc U . R 1 . .
C C21 0.8240(4) 0.8312(3) 0.2680(4) 0.0330(15) Uani d . . . 1 . .
H H21 0.842 0.8737 0.2891 0.04 Uiso calc U . R 1 . .
C C22 0.8647(3) 0.7747(3) 0.2894(3) 0.0218(11) Uani d . . . 1 . .
H H22 0.9102 0.7793 0.3245 0.026 Uiso calc U . R 1 . .
C C23 0.8243(2) 0.5414(2) 0.0540(3) 0.0140(9) Uani d . . . 1 . .
C C24 0.9638(4) 0.4669(4) 0.1316(5) 0.0455(19) Uani d . . . 1 . .
H H24A 0.9586 0.4306 0.096 0.068 Uiso calc U . R 1 . .
H H24B 0.9947 0.4524 0.1822 0.068 Uiso calc U . R 1 . .
H H24C 0.9814 0.5071 0.118 0.068 Uiso calc U . R 1 . .
C C25 0.8500(4) 0.4041(4) 0.1483(5) 0.048(2) Uani d . . . 1 . .
H H25A 0.8863 0.381 0.1898 0.073 Uiso calc U . R 1 . .
H H25B 0.8133 0.4126 0.1617 0.073 Uiso calc U . R 1 . .
H H25C 0.834 0.3757 0.1034 0.073 Uiso calc U . R 1 . .
C C26 0.7449(3) 0.4846(4) -0.1035(4) 0.0385(16) Uani d . . . 1 . .
H H26A 0.749 0.4396 -0.0814 0.058 Uiso calc U . R 1 . .
H H26B 0.7435 0.4805 -0.1533 0.058 Uiso calc U . R 1 . .
H H26C 0.7037 0.5059 -0.1079 0.058 Uiso calc U . R 1 . .
C C27 0.8923(3) 0.5006(3) -0.0492(4) 0.0264(9) Uani d . . . 1 . .
H H27A 0.9318 0.528 -0.02 0.04 Uiso calc U . R 1 . .
H H27B 0.8843 0.5001 -0.1018 0.04 Uiso calc U . R 1 . .
H H27C 0.8996 0.4545 -0.0297 0.04 Uiso calc U . R 1 . .
C C28 0.7609(3) 0.5613(3) 0.0554(4) 0.0264(9) Uani d . . . 1 . .
C C29 0.7247(2) 0.6172(3) 0.0125(3) 0.0173(10) Uani d . . . 1 . .
H H29 0.7413 0.6403 -0.0176 0.021 Uiso calc U . R 1 . .
C C30 0.6658(3) 0.6395(3) 0.0129(4) 0.0260(9) Uani d . . . 1 . .
H H30 0.6423 0.6763 -0.0179 0.031 Uiso calc U . R 1 . .
C C31 0.6409(3) 0.6080(3) 0.0582(4) 0.0260(9) Uani d . . . 1 . .
H H31 0.6002 0.6221 0.0579 0.031 Uiso calc U . R 1 . .
C C32 0.6773(3) 0.5559(3) 0.1034(4) 0.0319(14) Uani d . . . 1 . .
H H32 0.6613 0.5341 0.1349 0.038 Uiso calc U . R 1 . .
C C33 0.7366(3) 0.5342(3) 0.1042(4) 0.0234(12) Uani d . . . 1 . .
H H33 0.7617 0.5002 0.1387 0.028 Uiso calc U . R 1 . .
C C34 0.5667(2) 0.2132(2) 0.4391(3) 0.0101(9) Uani d . . . 1 . .
C C35 0.4232(3) 0.1898(4) 0.2941(4) 0.0314(14) Uani d . . . 1 . .
H H35A 0.4105 0.1526 0.3176 0.047 Uiso calc U . R 1 . .
H H35B 0.4072 0.1806 0.2406 0.047 Uiso calc U . R 1 . .
H H35C 0.4033 0.2318 0.3007 0.047 Uiso calc U . R 1 . .
C C36 0.5501(4) 0.1285(3) 0.3020(4) 0.0352(15) Uani d . . . 1 . .
H H36A 0.5986 0.1334 0.3216 0.053 Uiso calc U . R 1 . .
H H36B 0.5297 0.1307 0.2472 0.053 Uiso calc U . R 1 . .
H H36C 0.5398 0.085 0.3177 0.053 Uiso calc U . R 1 . .
C C37 0.6633(3) 0.1479(3) 0.5929(4) 0.0266(13) Uani d . . . 1 . .
H H37A 0.7002 0.1779 0.5991 0.04 Uiso calc U . R 1 . .
H H37B 0.6811 0.1043 0.6162 0.04 Uiso calc U . R 1 . .
H H37C 0.6374 0.168 0.6167 0.04 Uiso calc U . R 1 . .
C C38 0.5435(3) 0.0724(3) 0.4854(4) 0.0312(14) Uani d . . . 1 . .
H H38A 0.5212 0.0884 0.5152 0.047 Uiso calc U . R 1 . .
H H38B 0.5649 0.029 0.5051 0.047 Uiso calc U . R 1 . .
H H38C 0.5107 0.067 0.4331 0.047 Uiso calc U . R 1 . .
C C39 0.5442(2) 0.2579(2) 0.4847(3) 0.0100(9) Uani d . . . 1 . .
C C40 0.4773(2) 0.2689(3) 0.4702(3) 0.0149(10) Uani d . . . 1 . .
H H40 0.443 0.2465 0.4292 0.018 Uiso calc U . R 1 . .
C C41 0.4605(3) 0.3116(3) 0.5139(4) 0.0215(11) Uani d . . . 1 . .
H H41 0.4148 0.3178 0.5025 0.026 Uiso calc U . R 1 . .
C C42 0.5088(3) 0.3456(3) 0.5743(4) 0.0226(12) Uani d . . . 1 . .
H H42 0.4965 0.375 0.6039 0.027 Uiso calc U . R 1 . .
C C43 0.5752(3) 0.3362(3) 0.5907(3) 0.0205(11) Uani d . . . 1 . .
H H43 0.609 0.3584 0.6324 0.025 Uiso calc U . R 1 . .
C C44 0.5925(2) 0.2938(2) 0.5458(3) 0.0139(10) Uani d . . . 1 . .
H H44 0.6381 0.289 0.5568 0.017 Uiso calc U . R 1 . .
C C45 0.5220(2) 0.4105(2) 0.3122(3) 0.0117(9) Uani d . . . 1 . .
C C46 0.5876(4) 0.4611(3) 0.2049(4) 0.0292(14) Uani d . . . 1 . .
H H46A 0.5551 0.498 0.1872 0.044 Uiso calc U . R 1 . .
H H46B 0.5948 0.4435 0.163 0.044 Uiso calc U . R 1 . .
H H46C 0.6298 0.4779 0.2439 0.044 Uiso calc U . R 1 . .
C C47 0.5041(3) 0.3362(4) 0.1633(4) 0.0279(13) Uani d . . . 1 . .
H H47A 0.4848 0.2995 0.1803 0.042 Uiso calc U . R 1 . .
H H47B 0.5327 0.3174 0.1421 0.042 Uiso calc U . R 1 . .
H H47C 0.4683 0.3627 0.125 0.042 Uiso calc U . R 1 . .
C C48 0.3765(3) 0.3645(3) 0.1997(4) 0.0280(13) Uani d . . . 1 . .
H H48A 0.3771 0.3919 0.1589 0.042 Uiso calc U . R 1 . .
H H48B 0.331 0.3626 0.195 0.042 Uiso calc U . R 1 . .
H H48C 0.3919 0.3188 0.1969 0.042 Uiso calc U . R 1 . .
C C49 0.3982(3) 0.4886(3) 0.2948(4) 0.0241(12) Uani d . . . 1 . .
H H49A 0.4276 0.5113 0.3415 0.036 Uiso calc U . R 1 . .
H H49B 0.3537 0.4837 0.2924 0.036 Uiso calc U . R 1 . .
H H49C 0.3953 0.5154 0.2521 0.036 Uiso calc U . R 1 . .
C C50 0.5588(2) 0.4568(2) 0.3757(3) 0.0123(9) Uani d . . . 1 . .
C C51 0.5532(2) 0.4492(3) 0.4436(3) 0.0150(10) Uani d . . . 1 . .
H H51 0.5244 0.4155 0.4468 0.018 Uiso calc U . R 1 . .
C C52 0.5887(3) 0.4897(3) 0.5056(3) 0.0235(12) Uani d . . . 1 . .
H H52 0.5826 0.4841 0.5497 0.028 Uiso calc U . R 1 . .
C C53 0.6326(3) 0.5377(3) 0.5041(3) 0.0264(13) Uani d . . . 1 . .
H H53 0.6572 0.5647 0.5468 0.032 Uiso calc U . R 1 . .
C C54 0.6402(3) 0.5460(3) 0.4398(4) 0.0290(14) Uani d . . . 1 . .
H H54 0.6702 0.5792 0.4381 0.035 Uiso calc U . R 1 . .
C C55 0.6046(3) 0.5062(3) 0.3766(3) 0.0196(11) Uani d . . . 1 . .
H H55 0.6115 0.5125 0.3332 0.024 Uiso calc U . R 1 . .
C C56 0.7307(2) 0.3150(3) 0.4300(3) 0.0164(10) Uani d . . . 1 . .
C C57 0.8489(3) 0.4088(4) 0.4600(4) 0.0429(19) Uani d . . . 1 . .
H H57A 0.8765 0.3682 0.476 0.064 Uiso calc U . R 1 . .
H H57B 0.8479 0.4309 0.5036 0.064 Uiso calc U . R 1 . .
H H57C 0.8676 0.4398 0.4358 0.064 Uiso calc U . R 1 . .
C C58 0.7631(3) 0.3687(4) 0.3003(4) 0.0374(16) Uani d . . . 1 . .
H H58A 0.7947 0.3324 0.3061 0.056 Uiso calc U . R 1 . .
H H58B 0.7767 0.4097 0.2832 0.056 Uiso calc U . R 1 . .
H H58C 0.7184 0.3553 0.2634 0.056 Uiso calc U . R 1 . .
C C59 0.8331(4) 0.2044(4) 0.4363(6) 0.048(2) Uani d . . . 1 . .
H H59A 0.8549 0.2357 0.4159 0.072 Uiso calc U . R 1 . .
H H59B 0.8358 0.1585 0.4197 0.072 Uiso calc U . R 1 . .
H H59C 0.8555 0.2063 0.4911 0.072 Uiso calc U . R 1 . .
C C60 0.6992(3) 0.2118(3) 0.2994(4) 0.0262(9) Uani d . . . 1 . .
H H60A 0.6544 0.2316 0.2789 0.039 Uiso calc U . R 1 . .
H H60B 0.6956 0.163 0.2908 0.039 Uiso calc U . R 1 . .
H H60C 0.7244 0.2319 0.2747 0.039 Uiso calc U . R 1 . .
C C61 0.7464(3) 0.3261(3) 0.5098(4) 0.0262(9) Uani d . . . 1 . .
C C62 0.7742(2) 0.2770(3) 0.5667(3) 0.0188(11) Uani d . . . 1 . .
H H62 0.7845 0.2338 0.5543 0.023 Uiso calc U . R 1 . .
C C63 0.7867(3) 0.2901(3) 0.6397(4) 0.0265(13) Uani d . . . 1 . .
H H63 0.807 0.2563 0.6767 0.032 Uiso calc U . R 1 . .
C C64 0.7702(3) 0.3518(3) 0.6605(4) 0.0284(14) Uani d . . . 1 . .
H H64 0.7789 0.3603 0.711 0.034 Uiso calc U . R 1 . .
C C65 0.7410(3) 0.4003(3) 0.6059(4) 0.0260(12) Uani d . . . 1 . .
H H65 0.7293 0.4428 0.6189 0.031 Uiso calc U . R 1 . .
C C66 0.7286(3) 0.3876(3) 0.5319(3) 0.0177(10) Uani d . . . 1 . .
H H66 0.7075 0.4214 0.4952 0.021 Uiso calc U . R 1 . .
Si Si1 0.97700(8) 0.68149(9) 0.09423(10) 0.0292(3) Uani d . . . 1 . .
H H1S 0.9492 0.6204 0.103 0.035 Uiso calc U . R 1 . .
Si Si2 0.96500(8) 0.82089(9) 0.16000(10) 0.0292(3) Uani d . . . 1 . .
H H2S 0.9973 0.802 0.2359 0.035 Uiso calc U . R 1 . .
Si Si3 0.97003(8) 0.64622(8) 0.30939(9) 0.0224(3) Uani d . . . 1 . .
H H3S 0.975 0.6546 0.2417 0.027 Uiso calc U . R 1 . .
Si Si4 0.85291(10) 0.58226(8) 0.32845(10) 0.0297(4) Uani d . . . 1 . .
H H4S 0.8669 0.5182 0.3085 0.036 Uiso calc U . R 1 . .
Si Si5 0.88126(7) 0.48657(7) 0.12908(9) 0.0195(3) Uani d . . . 1 . .
H H5S 0.8973 0.5244 0.1946 0.023 Uiso calc U . R 1 . .
Si Si6 0.81844(7) 0.53755(7) -0.04195(9) 0.0188(3) Uani d . . . 1 . .
H H6S 0.8085 0.6033 -0.0713 0.023 Uiso calc U . R 1 . .
Si Si7 0.51644(7) 0.19841(7) 0.33916(8) 0.0160(3) Uani d . . . 1 . .
H H7S 0.5273 0.2565 0.3055 0.019 Uiso calc U . R 1 . .
Si Si8 0.60840(6) 0.13548(7) 0.49090(8) 0.0143(3) Uani d . . . 1 . .
H H8S 0.6465 0.1076 0.4572 0.017 Uiso calc U . R 1 . .
Si Si9 0.55484(6) 0.39185(7) 0.24439(7) 0.0127(3) Uani d . . . 1 . .
H H9S 0.6118 0.3528 0.286 0.015 Uiso calc U . R 1 . .
Si Si10 0.43276(6) 0.40326(7) 0.29163(8) 0.0137(3) Uani d . . . 1 . .
H H10S 0.4289 0.3638 0.3484 0.016 Uiso calc U . R 1 . .
Si Si11 0.76202(7) 0.38519(8) 0.39194(9) 0.0200(3) Uani d . . . 1 . .
H H11S 0.7209 0.4415 0.383 0.024 Uiso calc U . R 1 . .
Si Si12 0.74316(7) 0.22892(8) 0.40230(10) 0.0219(3) Uani d . . . 1 . .
H H12S 0.7159 0.1843 0.4365 0.026 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr1 C12 . 2.618(5) ?
Pr1 C23 . 2.636(5) ?
Pr1 C1 . 2.636(5) ?
Pr2 C56 . 2.556(5) ?
Pr2 C34 . 2.604(5) ?
Pr2 C45 . 2.653(5) ?
C1 C6 . 1.474(8) ?
C1 Si1 . 1.833(6) ?
C1 Si2 . 1.861(5) ?
C2 Si1 . 1.881(8) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 Si1 . 1.884(7) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 Si2 . 1.875(10) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 Si2 . 1.876(9) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C11 . 1.403(8) ?
C6 C7 . 1.426(8) ?
C7 C8 . 1.383(8) ?
C7 H7 . 0.95 ?
C8 C9 . 1.386(10) ?
C8 H8 . 0.95 ?
C9 C10 . 1.375(10) ?
C9 H9 . 0.95 ?
C10 C11 . 1.413(8) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C17 . 1.480(7) ?
C12 Si3 . 1.841(6) ?
C12 Si4 . 1.853(5) ?
C13 Si3 . 1.867(7) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 Si3 . 1.870(7) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 Si4 . 1.876(9) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 Si4 . 1.881(9) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.408(8) ?
C17 C22 . 1.429(7) ?
C18 C19 . 1.396(8) ?
C18 H18 . 0.95 ?
C19 C20 . 1.372(10) ?
C19 H19 . 0.95 ?
C20 C21 . 1.390(11) ?
C20 H20 . 0.95 ?
C21 C22 . 1.387(9) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 C28 . 1.483(7) ?
C23 Si5 . 1.834(5) ?
C23 Si6 . 1.855(5) ?
C24 Si5 . 1.862(7) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 Si5 . 1.884(7) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 Si6 . 1.880(7) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 Si6 . 1.868(6) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.415(9) ?
C28 C33 . 1.409(8) ?
C29 C30 . 1.392(8) ?
C29 H29 . 0.95 ?
C30 C31 . 1.396(10) ?
C30 H30 . 0.95 ?
C31 C32 . 1.377(10) ?
C31 H31 . 0.95 ?
C32 C33 . 1.385(9) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 C39 . 1.503(6) ?
C34 Si7 . 1.826(5) ?
C34 Si8 . 1.860(5) ?
C35 Si7 . 1.878(6) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 Si7 . 1.877(7) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 Si8 . 1.868(7) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 Si8 . 1.881(6) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C40 . 1.408(6) ?
C39 C44 . 1.413(7) ?
C40 C41 . 1.379(8) ?
C40 H40 . 0.95 ?
C41 C42 . 1.387(9) ?
C41 H41 . 0.95 ?
C42 C43 . 1.385(8) ?
C42 H42 . 0.95 ?
C43 C44 . 1.397(8) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C50 . 1.483(7) ?
C45 Si9 . 1.834(5) ?
C45 Si10 . 1.855(5) ?
C46 Si9 . 1.882(6) ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 Si9 . 1.870(6) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 Si10 . 1.869(6) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 Si10 . 1.872(6) ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 C55 . 1.412(7) ?
C50 C51 . 1.416(8) ?
C51 C52 . 1.392(8) ?
C51 H51 . 0.95 ?
C52 C53 . 1.377(9) ?
C52 H52 . 0.95 ?
C53 C54 . 1.372(10) ?
C53 H53 . 0.95 ?
C54 C55 . 1.398(8) ?
C54 H54 . 0.95 ?
C55 H55 . 0.95 ?
C56 C61 . 1.484(9) ?
C56 Si12 . 1.852(5) ?
C56 Si11 . 1.862(6) ?
C57 Si11 . 1.872(7) ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 Si11 . 1.861(7) ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 Si12 . 1.881(7) ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 Si12 . 1.871(7) ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 C66 . 1.411(8) ?
C61 C62 . 1.413(9) ?
C62 C63 . 1.377(9) ?
C62 H62 . 0.95 ?
C63 C64 . 1.391(10) ?
C63 H63 . 0.95 ?
C64 C65 . 1.383(9) ?
C64 H64 . 0.95 ?
C65 C66 . 1.395(8) ?
C65 H65 . 0.95 ?
C66 H66 . 0.95 ?
Si1 H1S . 1.407 ?
Si2 H2S . 1.407 ?
Si3 H3S . 1.407 ?
Si4 H4S . 1.407 ?
Si5 H5S . 1.407 ?
Si6 H6S . 1.407 ?
Si7 H7S . 1.407 ?
Si8 H8S . 1.407 ?
Si9 H9S . 1.407 ?
Si10 H10S . 1.407 ?
Si11 H11S . 1.407 ?
Si12 H12S . 1.407 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 Pr1 C23 . . 122.62(16) ?
C12 Pr1 C1 . . 116.59(17) ?
C23 Pr1 C1 . . 117.29(17) ?
C56 Pr2 C34 . . 111.12(16) ?
C56 Pr2 C45 . . 124.31(16) ?
C34 Pr2 C45 . . 118.83(14) ?
C6 C1 Si1 . . 121.8(4) ?
C6 C1 Si2 . . 115.8(4) ?
Si1 C1 Si2 . . 115.3(3) ?
C6 C1 Pr1 . . 82.1(3) ?
Si1 C1 Pr1 . . 88.3(2) ?
Si2 C1 Pr1 . . 127.3(3) ?
Si1 C2 H2A . . 109.5 ?
Si1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Si1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Si1 C3 H3A . . 109.5 ?
Si1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Si1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Si2 C4 H4A . . 109.5 ?
Si2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Si2 C5 H5A . . 109.5 ?
Si2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Si2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C11 C6 C7 . . 115.7(5) ?
C11 C6 C1 . . 119.1(5) ?
C7 C6 C1 . . 125.0(5) ?
C8 C7 C6 . . 122.1(5) ?
C8 C7 H7 . . 119.0 ?
C6 C7 H7 . . 119.0 ?
C7 C8 C9 . . 120.8(6) ?
C7 C8 H8 . . 119.6 ?
C9 C8 H8 . . 119.6 ?
C10 C9 C8 . . 119.1(5) ?
C10 C9 H9 . . 120.4 ?
C8 C9 H9 . . 120.4 ?
C9 C10 C11 . . 120.8(6) ?
C9 C10 H10 . . 119.6 ?
C11 C10 H10 . . 119.6 ?
C6 C11 C10 . . 121.4(6) ?
C6 C11 H11 . . 119.3 ?
C10 C11 H11 . . 119.3 ?
C17 C12 Si3 . . 122.8(4) ?
C17 C12 Si4 . . 115.6(4) ?
Si3 C12 Si4 . . 112.8(3) ?
C17 C12 Pr1 . . 84.4(3) ?
Si3 C12 Pr1 . . 88.5(2) ?
Si4 C12 Pr1 . . 128.6(3) ?
Si3 C13 H13A . . 109.5 ?
Si3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
Si3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
Si3 C14 H14A . . 109.5 ?
Si3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Si3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si4 C15 H15A . . 109.5 ?
Si4 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si4 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si4 C16 H16A . . 109.5 ?
Si4 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si4 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C22 . . 116.0(5) ?
C18 C17 C12 . . 119.8(5) ?
C22 C17 C12 . . 124.2(5) ?
C19 C18 C17 . . 121.9(5) ?
C19 C18 H18 . . 119.1 ?
C17 C18 H18 . . 119.1 ?
C20 C19 C18 . . 120.9(6) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 119.0(5) ?
C19 C20 H20 . . 120.5 ?
C21 C20 H20 . . 120.5 ?
C20 C21 C22 . . 121.2(6) ?
C20 C21 H21 . . 119.4 ?
C22 C21 H21 . . 119.4 ?
C21 C22 C17 . . 121.1(6) ?
C21 C22 H22 . . 119.5 ?
C17 C22 H22 . . 119.5 ?
C28 C23 Si5 . . 117.9(4) ?
C28 C23 Si6 . . 113.2(4) ?
Si5 C23 Si6 . . 121.5(3) ?
C28 C23 Pr1 . . 78.6(3) ?
Si5 C23 Pr1 . . 92.3(2) ?
Si6 C23 Pr1 . . 124.5(2) ?
Si5 C24 H24A . . 109.5 ?
Si5 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
Si5 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
Si5 C25 H25A . . 109.5 ?
Si5 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
Si5 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
Si6 C26 H26A . . 109.5 ?
Si6 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
Si6 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
Si6 C27 H27A . . 109.5 ?
Si6 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
Si6 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C33 . . 115.1(5) ?
C29 C28 C23 . . 119.6(5) ?
C33 C28 C23 . . 124.9(6) ?
C30 C29 C28 . . 122.4(6) ?
C30 C29 H29 . . 118.8 ?
C28 C29 H29 . . 118.8 ?
C29 C30 C31 . . 120.4(6) ?
C29 C30 H30 . . 119.8 ?
C31 C30 H30 . . 119.8 ?
C32 C31 C30 . . 118.0(5) ?
C32 C31 H31 . . 121.0 ?
C30 C31 H31 . . 121.0 ?
C33 C32 C31 . . 121.8(6) ?
C33 C32 H32 . . 119.1 ?
C31 C32 H32 . . 119.1 ?
C32 C33 C28 . . 121.9(6) ?
C32 C33 H33 . . 119.0 ?
C28 C33 H33 . . 119.0 ?
C39 C34 Si7 . . 122.8(3) ?
C39 C34 Si8 . . 112.0(3) ?
Si7 C34 Si8 . . 112.8(2) ?
C39 C34 Pr2 . . 83.6(3) ?
Si7 C34 Pr2 . . 89.85(19) ?
Si8 C34 Pr2 . . 133.9(2) ?
Si7 C35 H35A . . 109.5 ?
Si7 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
Si7 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
Si7 C36 H36A . . 109.5 ?
Si7 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
Si7 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
Si8 C37 H37A . . 109.5 ?
Si8 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
Si8 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
Si8 C38 H38A . . 109.5 ?
Si8 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
Si8 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C40 C39 C44 . . 115.9(4) ?
C40 C39 C34 . . 125.0(5) ?
C44 C39 C34 . . 119.0(4) ?
C41 C40 C39 . . 121.7(5) ?
C41 C40 H40 . . 119.2 ?
C39 C40 H40 . . 119.2 ?
C42 C41 C40 . . 121.3(5) ?
C42 C41 H41 . . 119.3 ?
C40 C41 H41 . . 119.3 ?
C41 C42 C43 . . 119.0(5) ?
C41 C42 H42 . . 120.5 ?
C43 C42 H42 . . 120.5 ?
C42 C43 C44 . . 119.8(5) ?
C42 C43 H43 . . 120.1 ?
C44 C43 H43 . . 120.1 ?
C43 C44 C39 . . 122.2(4) ?
C43 C44 H44 . . 118.9 ?
C39 C44 H44 . . 118.9 ?
C50 C45 Si9 . . 120.0(3) ?
C50 C45 Si10 . . 112.1(3) ?
Si9 C45 Si10 . . 124.1(3) ?
C50 C45 Pr2 . . 79.6(3) ?
Si9 C45 Pr2 . . 89.83(19) ?
Si10 C45 Pr2 . . 119.3(2) ?
Si9 C46 H46A . . 109.5 ?
Si9 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
Si9 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
Si9 C47 H47A . . 109.5 ?
Si9 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
Si9 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
Si10 C48 H48A . . 109.5 ?
Si10 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
Si10 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
Si10 C49 H49A . . 109.5 ?
Si10 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
Si10 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C55 C50 C51 . . 115.2(5) ?
C55 C50 C45 . . 124.7(5) ?
C51 C50 C45 . . 119.9(4) ?
C52 C51 C50 . . 122.0(5) ?
C52 C51 H51 . . 119.0 ?
C50 C51 H51 . . 119.0 ?
C53 C52 C51 . . 120.8(6) ?
C53 C52 H52 . . 119.6 ?
C51 C52 H52 . . 119.6 ?
C54 C53 C52 . . 119.0(5) ?
C54 C53 H53 . . 120.5 ?
C52 C53 H53 . . 120.5 ?
C53 C54 C55 . . 121.0(6) ?
C53 C54 H54 . . 119.5 ?
C55 C54 H54 . . 119.5 ?
C54 C55 C50 . . 121.9(6) ?
C54 C55 H55 . . 119.1 ?
C50 C55 H55 . . 119.1 ?
C61 C56 Si12 . . 117.4(4) ?
C61 C56 Si11 . . 111.6(4) ?
Si12 C56 Si11 . . 115.9(3) ?
C61 C56 Pr2 . . 84.3(3) ?
Si12 C56 Pr2 . . 108.3(2) ?
Si11 C56 Pr2 . . 115.4(2) ?
Si11 C57 H57A . . 109.5 ?
Si11 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
Si11 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
Si11 C58 H58A . . 109.5 ?
Si11 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
Si11 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
Si12 C59 H59A . . 109.5 ?
Si12 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
Si12 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
Si12 C60 H60A . . 109.5 ?
Si12 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
Si12 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C66 C61 C62 . . 115.5(6) ?
C66 C61 C56 . . 119.7(5) ?
C62 C61 C56 . . 124.6(5) ?
C63 C62 C61 . . 121.9(6) ?
C63 C62 H62 . . 119.0 ?
C61 C62 H62 . . 119.0 ?
C62 C63 C64 . . 121.4(6) ?
C62 C63 H63 . . 119.3 ?
C64 C63 H63 . . 119.3 ?
C65 C64 C63 . . 118.3(6) ?
C65 C64 H64 . . 120.8 ?
C63 C64 H64 . . 120.8 ?
C64 C65 C66 . . 120.6(6) ?
C64 C65 H65 . . 119.7 ?
C66 C65 H65 . . 119.7 ?
C65 C66 C61 . . 122.1(5) ?
C65 C66 H66 . . 118.9 ?
C61 C66 H66 . . 118.9 ?
C1 Si1 C2 . . 122.1(3) ?
C1 Si1 C3 . . 114.2(4) ?
C2 Si1 C3 . . 107.5(4) ?
C1 Si1 H1S . . 103.6 ?
C2 Si1 H1S . . 103.6 ?
C3 Si1 H1S . . 103.6 ?
C1 Si2 C4 . . 113.9(3) ?
C1 Si2 C5 . . 111.6(3) ?
C4 Si2 C5 . . 105.2(4) ?
C1 Si2 H2S . . 108.7 ?
C4 Si2 H2S . . 108.7 ?
C5 Si2 H2S . . 108.7 ?
C12 Si3 C13 . . 114.2(3) ?
C12 Si3 C14 . . 123.6(3) ?
C13 Si3 C14 . . 106.4(3) ?
C12 Si3 H3S . . 103.4 ?
C13 Si3 H3S . . 103.4 ?
C14 Si3 H3S . . 103.4 ?
C12 Si4 C15 . . 115.1(3) ?
C12 Si4 C16 . . 110.4(4) ?
C15 Si4 C16 . . 105.4(4) ?
C12 Si4 H4S . . 108.6 ?
C15 Si4 H4S . . 108.6 ?
C16 Si4 H4S . . 108.6 ?
C23 Si5 C24 . . 118.1(3) ?
C23 Si5 C25 . . 119.6(3) ?
C24 Si5 C25 . . 105.2(4) ?
C23 Si5 H5S . . 104.0 ?
C24 Si5 H5S . . 104.0 ?
C25 Si5 H5S . . 104.0 ?
C23 Si6 C27 . . 115.4(3) ?
C23 Si6 C26 . . 109.8(3) ?
C27 Si6 C26 . . 106.2(3) ?
C23 Si6 H6S . . 108.4 ?
C27 Si6 H6S . . 108.4 ?
C26 Si6 H6S . . 108.4 ?
C34 Si7 C36 . . 112.7(3) ?
C34 Si7 C35 . . 123.8(3) ?
C36 Si7 C35 . . 107.3(3) ?
C34 Si7 H7S . . 103.6 ?
C36 Si7 H7S . . 103.6 ?
C35 Si7 H7S . . 103.6 ?
C34 Si8 C37 . . 114.9(2) ?
C34 Si8 C38 . . 109.5(2) ?
C37 Si8 C38 . . 105.8(3) ?
C34 Si8 H8S . . 108.8 ?
C37 Si8 H8S . . 108.8 ?
C38 Si8 H8S . . 108.8 ?
C45 Si9 C47 . . 117.8(3) ?
C45 Si9 C46 . . 120.9(3) ?
C47 Si9 C46 . . 105.7(3) ?
C45 Si9 H9S . . 103.3 ?
C47 Si9 H9S . . 103.3 ?
C46 Si9 H9S . . 103.3 ?
C45 Si10 C48 . . 116.3(3) ?
C45 Si10 C49 . . 109.9(2) ?
C48 Si10 C49 . . 107.1(3) ?
C45 Si10 H10S . . 107.7 ?
C48 Si10 H10S . . 107.7 ?
C49 Si10 H10S . . 107.7 ?
C58 Si11 C56 . . 115.8(3) ?
C58 Si11 C57 . . 107.3(3) ?
C56 Si11 C57 . . 110.4(3) ?
C58 Si11 H11S . . 107.7 ?
C56 Si11 H11S . . 107.7 ?
C57 Si11 H11S . . 107.7 ?
C56 Si12 C60 . . 114.6(3) ?
C56 Si12 C59 . . 114.1(3) ?
C60 Si12 C59 . . 108.2(4) ?
C56 Si12 H12S . . 106.5 ?
C60 Si12 H12S . . 106.5 ?
C59 Si12 H12S . . 106.5 ?

