#------------------------------------------------------------------------------
#$Date: 2019-11-25 21:52:13 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/17/4131737.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4131737
loop_
_publ_author_name
'Pindwal, Aradhana'
'Yan, KaKing'
'Patnaik, Smita'
'Schmidt, Bradley M.'
'Ellern, Arkady'
'Slowing, Igor I.'
'Bae, Cheolbeom'
'Sadow, Aaron D.'
_publ_section_title
;
 Homoleptic Trivalent Tris(alkyl) Rare Earth Compounds.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16862
_journal_page_last               16874
_journal_paper_doi               10.1021/jacs.7b09521
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C24 H66 Nd Si9'
_chemical_formula_weight         751.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                96.4600(17)
_cell_angle_beta                 97.1250(17)
_cell_angle_gamma                112.5690(15)
_cell_formula_units_Z            2
_cell_length_a                   9.4802(10)
_cell_length_b                   11.7428(13)
_cell_length_c                   20.872(2)
_cell_measurement_reflns_used    7111
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.30
_cell_volume                     2096.3(4)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'Bruker APEX2(Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22775
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.717
_diffrn_reflns_theta_min         0.998
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         10745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+0.3862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9225
_reflns_number_total             10745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b09521_si_005.cif
_cod_data_source_block           NdCSiHMe2
_cod_database_code               4131737
_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. 
;
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.723
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Nd1 Nd 0.42874(2) 0.69175(2) 0.24456(2) 0.01990(4) Uani 1 1 d . .
Si1 Si 0.17229(8) 0.73182(7) 0.15135(3) 0.02876(16) Uani 1 1 d . .
H1S H 0.164(3) 0.648(2) 0.1991(13) 0.035 Uiso 1 1 d . U
Si2 Si 0.47602(9) 0.73736(7) 0.10031(3) 0.03025(16) Uani 1 1 d . .
H2S H 0.495(3) 0.646(2) 0.1384(13) 0.036 Uiso 1 1 d . U
Si3 Si 0.43986(9) 0.98154(7) 0.15461(4) 0.03215(17) Uani 1 1 d . .
H3S H 0.376(3) 1.030(2) 0.2006(13) 0.039 Uiso 1 1 d . U
Si4 Si 0.49894(8) 0.44954(7) 0.23714(4) 0.02846(16) Uani 1 1 d . .
H4S H 0.593(3) 0.582(2) 0.2602(12) 0.034 Uiso 1 1 d . U
Si5 Si 0.20564(8) 0.45398(7) 0.29236(4) 0.02811(15) Uani 1 1 d . .
H5S H 0.269(3) 0.589(2) 0.3177(12) 0.034 Uiso 1 1 d . U
Si6 Si 0.16800(9) 0.33549(7) 0.15030(4) 0.03350(17) Uani 1 1 d . .
H6S H -0.003(3) 0.352(2) 0.1201(13) 0.040 Uiso 1 1 d . U
Si7 Si 0.46192(10) 0.89746(7) 0.36266(4) 0.03642(19) Uani 1 1 d . .
H7S H 0.357(3) 0.847(3) 0.2989(13) 0.044 Uiso 1 1 d . U
Si8 Si 0.76308(9) 0.87118(8) 0.32428(4) 0.0409(2) Uani 1 1 d . .
H8S H 0.698(3) 0.838(3) 0.2528(14) 0.049 Uiso 1 1 d . U
Si9 Si 0.61933(9) 0.73686(7) 0.43095(3) 0.02838(16) Uani 1 1 d . .
H9S H 0.649(3) 0.635(2) 0.4076(12) 0.034 Uiso 1 1 d . U
C1 C 0.3802(3) 0.8112(2) 0.15098(11) 0.0245(5) Uani 1 1 d . .
C2 C 0.3028(3) 0.4460(2) 0.22247(12) 0.0239(5) Uani 1 1 d . .
C3 C 0.5895(3) 0.8145(2) 0.36116(12) 0.0283(6) Uani 1 1 d . .
C4 C 0.0405(4) 0.6177(4) 0.07813(17) 0.0686(11) Uani 1 1 d . .
H4A H 0.0466 0.6593 0.0398 0.103 Uiso 1 1 calc R U
H4B H -0.0665 0.5858 0.0861 0.103 Uiso 1 1 calc R U
H4C H 0.0720 0.5478 0.0700 0.103 Uiso 1 1 calc R U
C5 C 0.0707(4) 0.8303(3) 0.17979(17) 0.0505(8) Uani 1 1 d . .
H5A H 0.1296 0.8842 0.2217 0.076 Uiso 1 1 calc R U
H5B H -0.0336 0.7762 0.1855 0.076 Uiso 1 1 calc R U
H5C H 0.0626 0.8823 0.1471 0.076 Uiso 1 1 calc R U
C6 C 0.3741(4) 0.6489(3) 0.01628(15) 0.0580(9) Uani 1 1 d . .
H6A H 0.2764 0.5805 0.0192 0.087 Uiso 1 1 calc R U
H6B H 0.4404 0.6142 -0.0039 0.087 Uiso 1 1 calc R U
H6C H 0.3521 0.7054 -0.0106 0.087 Uiso 1 1 calc R U
C7 C 0.6784(4) 0.8344(3) 0.09150(16) 0.0494(8) Uani 1 1 d . .
H7A H 0.6772 0.8966 0.0640 0.074 Uiso 1 1 calc R U
H7B H 0.7234 0.7804 0.0709 0.074 Uiso 1 1 calc R U
H7C H 0.7410 0.8773 0.1349 0.074 Uiso 1 1 calc R U
C8 C 0.6524(4) 1.0810(3) 0.17613(19) 0.0583(10) Uani 1 1 d . .
H8A H 0.7008 1.0484 0.2096 0.087 Uiso 1 1 calc R U
H8B H 0.6688 1.1672 0.1933 0.087 Uiso 1 1 calc R U
H8C H 0.6991 1.0797 0.1369 0.087 Uiso 1 1 calc R U
C9 C 0.3667(4) 1.0177(3) 0.07477(15) 0.0510(8) Uani 1 1 d . .
H9A H 0.4049 0.9829 0.0392 0.077 Uiso 1 1 calc R U
H9B H 0.4042 1.1087 0.0775 0.077 Uiso 1 1 calc R U
H9C H 0.2528 0.9803 0.0660 0.077 Uiso 1 1 calc R U
C10 C 0.5554(4) 0.3683(3) 0.30104(16) 0.0484(8) Uani 1 1 d . .
H10A H 0.5511 0.4076 0.3443 0.073 Uiso 1 1 calc R U
H10B H 0.6613 0.3749 0.3000 0.073 Uiso 1 1 calc R U
H10C H 0.4835 0.2799 0.2923 0.073 Uiso 1 1 calc R U
C11 C 0.5796(4) 0.4124(3) 0.16446(15) 0.0518(9) Uani 1 1 d . .
H11A H 0.5334 0.3217 0.1490 0.078 Uiso 1 1 calc R U
H11B H 0.6925 0.4415 0.1767 0.078 Uiso 1 1 calc R U
H11C H 0.5552 0.4546 0.1294 0.078 Uiso 1 1 calc R U
C12 C 0.2397(4) 0.3780(3) 0.36306(15) 0.0487(8) Uani 1 1 d . .
H12A H 0.2085 0.2883 0.3477 0.073 Uiso 1 1 calc R U
H12B H 0.1782 0.3894 0.3958 0.073 Uiso 1 1 calc R U
H12C H 0.3502 0.4163 0.3829 0.073 Uiso 1 1 calc R U
C13 C -0.0076(3) 0.4141(3) 0.27317(16) 0.0490(8) Uani 1 1 d . .
H13A H -0.0286 0.4584 0.2386 0.073 Uiso 1 1 calc R U
H13B H -0.0421 0.4393 0.3126 0.073 Uiso 1 1 calc R U
H13C H -0.0638 0.3235 0.2582 0.073 Uiso 1 1 calc R U
C14 C 0.2380(5) 0.3346(4) 0.07169(18) 0.0699(11) Uani 1 1 d . .
H14A H 0.2953 0.4209 0.0658 0.105 Uiso 1 1 calc R U
H14B H 0.1492 0.2923 0.0356 0.105 Uiso 1 1 calc R U
H14C H 0.3067 0.2900 0.0719 0.105 Uiso 1 1 calc R U
C15 C 0.0996(4) 0.1698(3) 0.16416(18) 0.0577(9) Uani 1 1 d . .
H15A H 0.1885 0.1467 0.1715 0.087 Uiso 1 1 calc R U
H15B H 0.0250 0.1142 0.1256 0.087 Uiso 1 1 calc R U
H15C H 0.0493 0.1615 0.2027 0.087 Uiso 1 1 calc R U
C16 C 0.5435(5) 1.0691(3) 0.36204(18) 0.0721(12) Uani 1 1 d . .
H16A H 0.6219 1.1130 0.4017 0.108 Uiso 1 1 calc R U
H16B H 0.4600 1.0989 0.3608 0.108 Uiso 1 1 calc R U
H16C H 0.5917 1.0858 0.3233 0.108 Uiso 1 1 calc R U
C17 C 0.3268(4) 0.8693(3) 0.42172(16) 0.0515(8) Uani 1 1 d . .
H17A H 0.2634 0.7792 0.4164 0.077 Uiso 1 1 calc R U
H17B H 0.2591 0.9134 0.4135 0.077 Uiso 1 1 calc R U
H17C H 0.3865 0.9001 0.4665 0.077 Uiso 1 1 calc R U
C18 C 0.8891(4) 1.0417(4) 0.33635(19) 0.0807(14) Uani 1 1 d . .
H18A H 0.8253 1.0878 0.3249 0.121 Uiso 1 1 calc R U
H18B H 0.9674 1.0555 0.3082 0.121 Uiso 1 1 calc R U
H18C H 0.9410 1.0716 0.3823 0.121 Uiso 1 1 calc R U
C19 C 0.8983(4) 0.7910(4) 0.33775(16) 0.0627(11) Uani 1 1 d . .
H19A H 0.9540 0.8174 0.3832 0.094 Uiso 1 1 calc R U
H19B H 0.9731 0.8135 0.3080 0.094 Uiso 1 1 calc R U
H19C H 0.8385 0.7000 0.3291 0.094 Uiso 1 1 calc R U
C20 C 0.7877(4) 0.8422(3) 0.49649(14) 0.0479(8) Uani 1 1 d . .
H20A H 0.8812 0.8758 0.4771 0.072 Uiso 1 1 calc R U
H20B H 0.8048 0.7946 0.5301 0.072 Uiso 1 1 calc R U
H20C H 0.7653 0.9115 0.5166 0.072 Uiso 1 1 calc R U
C21 C 0.4560(4) 0.6715(3) 0.47632(14) 0.0460(8) Uani 1 1 d . .
H21A H 0.4478 0.7400 0.5049 0.069 Uiso 1 1 calc R U
H21B H 0.4760 0.6139 0.5030 0.069 Uiso 1 1 calc R U
H21C H 0.3585 0.6263 0.4449 0.069 Uiso 1 1 calc R U
C22 C 0.1113(4) 0.5879(4) 0.54933(18) 0.0623(10) Uani 1 1 d . .
H22 H 0.1882 0.6488 0.5833 0.075 Uiso 1 1 calc R U
C23 C 0.0831(4) 0.4653(4) 0.54574(19) 0.0632(11) Uani 1 1 d . .
H23 H 0.1405 0.4402 0.5776 0.076 Uiso 1 1 calc R U
C24 C -0.0274(5) 0.3765(4) 0.4969(2) 0.0636(10) Uani 1 1 d . .
H24 H -0.0458 0.2907 0.4949 0.076 Uiso 1 1 calc R U
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'
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
C1 Nd1 C2 119.04(7) . .
C1 Nd1 C3 121.03(8) . .
C2 Nd1 C3 119.87(7) . .
C1 Nd1 Si1 35.69(6) . .
C2 Nd1 Si1 97.48(5) . .
C3 Nd1 Si1 130.92(6) . .
C1 Nd1 Si5 131.58(6) . .
C2 Nd1 Si5 35.61(5) . .
C3 Nd1 Si5 96.68(6) . .
Si1 Nd1 Si5 97.05(2) . .
C1 Nd1 Si7 96.65(5) . .
C2 Nd1 Si7 133.86(5) . .
C3 Nd1 Si7 35.37(6) . .
Si1 Nd1 Si7 95.88(2) . .
Si5 Nd1 Si7 98.96(2) . .
C1 Nd1 Si4 129.87(5) . .
C2 Nd1 Si4 35.47(5) . .
C3 Nd1 Si4 100.65(6) . .
Si1 Nd1 Si4 126.874(19) . .
Si5 Nd1 Si4 60.16(2) . .
Si7 Nd1 Si4 132.37(2) . .
C1 Nd1 Si8 104.10(6) . .
C2 Nd1 Si8 127.66(5) . .
C3 Nd1 Si8 35.19(6) . .
Si1 Nd1 Si8 134.17(2) . .
Si5 Nd1 Si8 123.46(2) . .
Si7 Nd1 Si8 60.37(2) . .
Si4 Nd1 Si8 94.17(2) . .
C1 Nd1 Si2 35.11(6) . .
C2 Nd1 Si2 99.13(5) . .
C3 Nd1 Si2 132.66(6) . .
Si1 Nd1 Si2 60.38(2) . .
Si5 Nd1 Si2 129.80(2) . .
Si7 Nd1 Si2 125.65(2) . .
Si4 Nd1 Si2 96.33(2) . .
Si8 Nd1 Si2 100.15(2) . .
C1 Nd1 H1S 62.4(6) . .
C2 Nd1 H1S 78.2(6) . .
C3 Nd1 H1S 128.7(6) . .
Si1 Nd1 H1S 26.8(6) . .
Si5 Nd1 H1S 70.5(6) . .
Si7 Nd1 H1S 95.9(6) . .
Si4 Nd1 H1S 112.9(6) . .
Si8 Nd1 H1S 152.5(6) . .
Si2 Nd1 H1S 82.0(6) . .
C1 Nd1 H2S 60.9(6) . .
C2 Nd1 H2S 78.8(6) . .
C3 Nd1 H2S 134.7(6) . .
Si1 Nd1 H2S 79.4(6) . .
Si5 Nd1 H2S 113.8(6) . .
Si7 Nd1 H2S 147.2(6) . .
Si4 Nd1 H2S 70.3(6) . .
Si8 Nd1 H2S 99.9(6) . .
Si2 Nd1 H2S 26.1(6) . .
H1S Nd1 H2S 93.8(9) . .
C1 Nd1 H4S 131.7(6) . .
C2 Nd1 H4S 61.1(6) . .
C3 Nd1 H4S 81.1(6) . .
Si1 Nd1 H4S 147.8(6) . .
Si5 Nd1 H4S 79.3(6) . .
Si7 Nd1 H4S 116.3(6) . .
Si4 Nd1 H4S 26.0(6) . .
Si8 Nd1 H4S 68.4(6) . .
Si2 Nd1 H4S 97.3(6) . .
H1S Nd1 H4S 138.8(9) . .
H2S Nd1 H4S 73.2(9) . .
C1 Nd1 H5S 131.8(6) . .
C2 Nd1 H5S 61.9(6) . .
C3 Nd1 H5S 76.6(6) . .
Si1 Nd1 H5S 97.4(6) . .
Si5 Nd1 H5S 26.4(6) . .
Si7 Nd1 H5S 72.7(6) . .
Si4 Nd1 H5S 81.1(6) . .
Si8 Nd1 H5S 109.7(6) . .
Si2 Nd1 H5S 150.1(6) . .
H1S Nd1 H5S 71.9(9) . .
H2S Nd1 H5S 140.0(9) . .
H4S Nd1 H5S 93.0(9) . .
C1 Nd1 H7S 76.5(7) . .
C2 Nd1 H7S 133.1(7) . .
C3 Nd1 H7S 62.0(7) . .
Si1 Nd1 H7S 69.4(7) . .
Si5 Nd1 H7S 99.4(7) . .
Si7 Nd1 H7S 26.6(7) . .
Si4 Nd1 H7S 153.0(7) . .
Si8 Nd1 H7S 82.5(7) . .
Si2 Nd1 H7S 110.6(7) . .
H1S Nd1 H7S 71.3(9) . .
H2S Nd1 H7S 136.7(9) . .
H4S Nd1 H7S 142.8(9) . .
H5S Nd1 H7S 75.0(9) . .
C1 Nd1 H8S 82.8(7) . .
C2 Nd1 H8S 130.4(7) . .
C3 Nd1 H8S 61.5(7) . .
Si1 Nd1 H8S 117.7(7) . .
Si5 Nd1 H8S 145.2(7) . .
Si7 Nd1 H8S 78.8(7) . .
Si4 Nd1 H8S 95.5(7) . .
Si8 Nd1 H8S 27.0(7) . .
Si2 Nd1 H8S 73.2(7) . .
H1S Nd1 H8S 144.1(9) . .
H2S Nd1 H8S 75.1(9) . .
H4S Nd1 H8S 71.2(9) . .
H5S Nd1 H8S 136.6(9) . .
H7S Nd1 H8S 93.4(9) . .
C1 Si1 C5 117.34(14) . .
C1 Si1 C4 120.05(14) . .
C5 Si1 C4 106.71(17) . .
C1 Si1 Nd1 56.73(7) . .
C5 Si1 Nd1 122.73(11) . .
C4 Si1 Nd1 125.35(14) . .
C1 Si1 H1S 104.2(10) . .
C5 Si1 H1S 105.7(10) . .
C4 Si1 H1S 100.4(10) . .
Nd1 Si1 H1S 47.6(10) . .
C1 Si2 C7 117.68(13) . .
C1 Si2 C6 119.82(14) . .
C7 Si2 C6 105.49(15) . .
C1 Si2 Nd1 55.77(8) . .
C7 Si2 Nd1 115.64(10) . .
C6 Si2 Nd1 134.57(12) . .
C1 Si2 H2S 102.3(10) . .
C7 Si2 H2S 103.4(10) . .
C6 Si2 H2S 106.3(10) . .
Nd1 Si2 H2S 47.3(10) . .
C1 Si3 C8 116.70(13) . .
C1 Si3 C9 111.37(13) . .
C8 Si3 C9 106.83(16) . .
C1 Si3 H3S 111.5(11) . .
C8 Si3 H3S 104.8(11) . .
C9 Si3 H3S 104.8(11) . .
C2 Si4 C11 117.62(13) . .
C2 Si4 C10 120.55(13) . .
C11 Si4 C10 105.92(15) . .
C2 Si4 Nd1 56.32(7) . .
C11 Si4 Nd1 116.01(11) . .
C10 Si4 Nd1 132.90(11) . .
C2 Si4 H4S 102.0(10) . .
C11 Si4 H4S 103.3(10) . .
C10 Si4 H4S 105.2(10) . .
Nd1 Si4 H4S 46.3(10) . .
C2 Si5 C12 119.57(13) . .
C2 Si5 C13 116.76(13) . .
C12 Si5 C13 107.28(15) . .
C2 Si5 Nd1 56.53(7) . .
C12 Si5 Nd1 130.59(11) . .
C13 Si5 Nd1 117.46(11) . .
C2 Si5 H5S 102.8(10) . .
C12 Si5 H5S 106.4(10) . .
C13 Si5 H5S 101.9(10) . .
Nd1 Si5 H5S 46.4(10) . .
C2 Si6 C14 117.78(15) . .
C2 Si6 C15 111.77(14) . .
C14 Si6 C15 105.23(17) . .
C2 Si6 H6S 119.7(9) . .
C14 Si6 H6S 96.1(9) . .
C15 Si6 H6S 104.1(9) . .
C3 Si7 C17 119.20(14) . .
C3 Si7 C16 119.33(17) . .
C17 Si7 C16 106.60(17) . .
C3 Si7 Nd1 56.74(8) . .
C17 Si7 Nd1 122.90(11) . .
C16 Si7 Nd1 124.59(12) . .
C3 Si7 H7S 103.7(11) . .
C17 Si7 H7S 103.1(11) . .
C16 Si7 H7S 102.1(11) . .
Nd1 Si7 H7S 47.0(11) . .
C3 Si8 C18 121.00(18) . .
C3 Si8 C19 115.93(14) . .
C18 Si8 C19 105.88(19) . .
C3 Si8 Nd1 56.18(8) . .
C18 Si8 Nd1 135.94(14) . .
C19 Si8 Nd1 113.76(12) . .
C3 Si8 H8S 102.7(11) . .
C18 Si8 H8S 103.7(11) . .
C19 Si8 H8S 105.9(11) . .
Nd1 Si8 H8S 48.0(11) . .
C3 Si9 C21 118.50(13) . .
C3 Si9 C20 112.74(13) . .
C21 Si9 C20 104.20(14) . .
C3 Si9 H9S 108.3(11) . .
C21 Si9 H9S 104.6(11) . .
C20 Si9 H9S 107.9(11) . .
Si2 C1 Si1 120.41(13) . .
Si2 C1 Si3 116.40(13) . .
Si1 C1 Si3 111.48(13) . .
Si2 C1 Nd1 89.12(9) . .
Si1 C1 Nd1 87.58(9) . .
Si3 C1 Nd1 128.47(11) . .
Si4 C2 Si5 119.02(13) . .
Si4 C2 Si6 116.37(13) . .
Si5 C2 Si6 112.04(13) . .
Si4 C2 Nd1 88.22(9) . .
Si5 C2 Nd1 87.86(9) . .
Si6 C2 Nd1 129.90(12) . .
Si7 C3 Si8 120.96(14) . .
Si7 C3 Si9 119.33(14) . .
Si8 C3 Si9 111.13(13) . .
Si7 C3 Nd1 87.89(9) . .
Si8 C3 Nd1 88.63(10) . .
Si9 C3 Nd1 123.55(12) . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si3 C8 H8A 109.5 . .
Si3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si3 C9 H9A 109.5 . .
Si3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si4 C10 H10A 109.5 . .
Si4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si4 C11 H11A 109.5 . .
Si4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si5 C12 H12A 109.5 . .
Si5 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si5 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si5 C13 H13A 109.5 . .
Si5 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si5 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si6 C14 H14A 109.5 . .
Si6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si6 C15 H15A 109.5 . .
Si6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si7 C16 H16A 109.5 . .
Si7 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si7 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Si7 C17 H17A 109.5 . .
Si7 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si7 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si8 C18 H18A 109.5 . .
Si8 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si8 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si8 C19 H19A 109.5 . .
Si8 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si8 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Si9 C20 H20A 109.5 . .
Si9 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si9 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si9 C21 H21A 109.5 . .
Si9 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si9 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C24 119.1(4) . 2_566
C23 C22 H22 120.4 . .
C24 C22 H22 120.4 2_566 .
C22 C23 C24 121.0(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C23 C24 C22 119.9(4) . 2_566
C23 C24 H24 120.1 . .
C22 C24 H24 120.1 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 C1 2.623(2) .
Nd1 C2 2.624(2) .
Nd1 C3 2.632(2) .
Nd1 Si1 3.1349(7) .
Nd1 Si5 3.1436(7) .
Nd1 Si7 3.1457(8) .
Nd1 Si4 3.1521(8) .
Nd1 Si8 3.1672(8) .
Nd1 Si2 3.1728(8) .
Nd1 H1S 2.40(3) .
Nd1 H2S 2.43(3) .
Nd1 H4S 2.39(3) .
Nd1 H5S 2.38(3) .
Nd1 H7S 2.40(3) .
Nd1 H8S 2.44(3) .
Si1 C1 1.830(3) .
Si1 C5 1.860(3) .
Si1 C4 1.864(3) .
Si1 H1S 1.47(3) .
Si2 C1 1.825(3) .
Si2 C7 1.863(3) .
Si2 C6 1.868(3) .
Si2 H2S 1.46(3) .
Si3 C1 1.848(2) .
Si3 C8 1.864(3) .
Si3 C9 1.881(3) .
Si3 H3S 1.38(3) .
Si4 C2 1.830(2) .
Si4 C11 1.863(3) .
Si4 C10 1.864(3) .
Si4 H4S 1.45(3) .
Si5 C2 1.832(3) .
Si5 C12 1.865(3) .
Si5 C13 1.869(3) .
Si5 H5S 1.46(3) .
Si6 C2 1.843(2) .
Si6 C14 1.845(4) .
Si6 C15 1.870(3) .
Si6 H6S 1.75(3) .
Si7 C3 1.822(3) .
Si7 C17 1.851(3) .
Si7 C16 1.864(3) .
Si7 H7S 1.47(3) .
Si8 C3 1.826(3) .
Si8 C18 1.865(4) .
Si8 C19 1.873(4) .
Si8 H8S 1.49(3) .
Si9 C3 1.851(3) .
Si9 C21 1.871(3) .
Si9 C20 1.874(3) .
Si9 H9S 1.38(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.351(5) .
C22 C24 1.375(5) 2_566
C22 H22 0.9500 .
C23 C24 1.372(5) .
C23 H23 0.9500 .
C24 C22 1.375(5) 2_566
C24 H24 0.9500 .
