#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:18:03 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171188 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/65/7036531.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_7036531
loop_
_publ_author_name
'Schädle, Dorothea'
'Meermann-Zimmermann, Melanie'
'Maichle-Mössmer, Cäcilia'
'Schädle, Christoph'
'Törnroos, Karl W'
'Anwander, Reiner'
_publ_section_title
;
 Rare-earth metal methylidene complexes with Ln3(μ3-CH2)(μ3-Me)(μ2-Me)3
 core structure.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18101
_journal_page_last               18110
_journal_paper_doi               10.1039/c5dt02936h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C65 H123 N3 Nd3 O3 Si3'
_chemical_formula_weight         1511.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-10 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.592(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7297(6)
_cell_length_b                   25.9702(18)
_cell_length_c                   26.3476(14)
_cell_measurement_reflns_used    26272
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      1.68
_cell_volume                     7955.7(8)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'POV-Ray v. 3.6/ORTEP3'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe-IPDS II'
_diffrn_measurement_method       Phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            93024
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.934
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   mulabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         16213
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0566P)²+0.7204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10222
_reflns_number_total             16213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02936h2.cif
_cod_data_source_block           dr143-abscorr
_cod_depositor_comments
'Adding full bibliography for 7036525--7036534.cif.'
_cod_database_code               7036531
_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   0.633
_shelx_estimated_absorpt_t_max   0.752
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C2 C 0.2614(7) 0.6428(3) 0.2780(3) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.3331 0.6424 0.3025 0.056 Uiso 1 1 calc R U . . .
H2B H 0.2712 0.6600 0.2453 0.056 Uiso 1 1 calc R U . . .
C1 C -0.0161(6) 0.6119(3) 0.2458(3) 0.0395(18) Uani 1 1 d . . . . .
H1A H 0.0022 0.6441 0.2644 0.059 Uiso 1 1 calc R U . . .
H1B H -0.0886 0.5981 0.2547 0.059 Uiso 1 1 calc R U . . .
H1C H -0.0237 0.6184 0.2089 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1354(8) 0.5805(3) 0.3641(3) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.1398 0.6182 0.3657 0.084 Uiso 1 1 calc R U . . .
H3B H 0.2017 0.5657 0.3858 0.084 Uiso 1 1 calc R U . . .
H3C H 0.0642 0.5690 0.3763 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0752(7) 0.7362(3) 0.2487(3) 0.046(2) Uani 1 1 d . . . . .
H4A H 0.0067 0.7582 0.2452 0.070 Uiso 1 1 calc R U . . .
H4B H 0.0807 0.7187 0.2162 0.070 Uiso 1 1 calc R U . . .
H4C H 0.1439 0.7574 0.2580 0.070 Uiso 1 1 calc R U . . .
C5 C 0.1919(7) 0.5662(3) 0.1755(3) 0.051(2) Uani 1 1 d . . . . .
H5A H 0.2685 0.5641 0.1954 0.077 Uiso 1 1 calc R U . . .
H5B H 0.1982 0.5608 0.1391 0.077 Uiso 1 1 calc R U . . .
H5C H 0.1422 0.5395 0.1872 0.077 Uiso 1 1 calc R U . . .
C6 C -0.1519(10) 0.3945(4) 0.2782(4) 0.087(4) Uani 1 1 d . . . . .
H6A H -0.0902 0.3738 0.2668 0.131 Uiso 1 1 calc R U . . .
H6B H -0.2244 0.3872 0.2564 0.131 Uiso 1 1 calc R U . . .
H6C H -0.1597 0.3860 0.3138 0.131 Uiso 1 1 calc R U . . .
C7 C -0.1479(9) 0.4971(5) 0.3337(4) 0.084(3) Uani 1 1 d . . . . .
H7A H -0.0958 0.4837 0.3629 0.126 Uiso 1 1 calc R U . . .
H7B H -0.2277 0.4901 0.3389 0.126 Uiso 1 1 calc R U . . .
H7C H -0.1367 0.5343 0.3310 0.126 Uiso 1 1 calc R U . . .
C8 C -0.2175(8) 0.4934(4) 0.2192(4) 0.081(3) Uani 1 1 d . . . . .
H8A H -0.2009 0.5301 0.2161 0.121 Uiso 1 1 calc R U . . .
H8B H -0.2970 0.4890 0.2262 0.121 Uiso 1 1 calc R U . . .
H8C H -0.2074 0.4758 0.1872 0.121 Uiso 1 1 calc R U . . .
C9 C 0.1051(7) 0.4359(3) 0.2623(3) 0.0437(19) Uani 1 1 d . . . . .
C10 C 0.1284(7) 0.4168(3) 0.2134(3) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.2145(9) 0.3810(4) 0.2122(4) 0.070(3) Uani 1 1 d . . . . .
H11 H 0.2307 0.3692 0.1798 0.084 Uiso 1 1 calc R U . . .
C12 C 0.2767(11) 0.3619(4) 0.2545(4) 0.080(3) Uani 1 1 d . . . . .
H12 H 0.3338 0.3365 0.2516 0.097 Uiso 1 1 calc R U . . .
C13 C 0.2573(9) 0.3794(4) 0.3021(4) 0.069(3) Uani 1 1 d . . . . .
H13 H 0.3024 0.3663 0.3319 0.083 Uiso 1 1 calc R U . . .
C14 C 0.1723(8) 0.4161(3) 0.3072(3) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.0560(8) 0.4348(3) 0.1652(3) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.0263 0.4699 0.1718 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1239(9) 0.4387(4) 0.1192(3) 0.071(3) Uani 1 1 d . . . . .
H16A H 0.1950 0.4581 0.1292 0.106 Uiso 1 1 calc R U . . .
H16B H 0.0772 0.4565 0.0910 0.106 Uiso 1 1 calc R U . . .
H16C H 0.1429 0.4041 0.1082 0.106 Uiso 1 1 calc R U . . .
C17 C -0.0480(10) 0.3991(5) 0.1519(4) 0.088(4) Uani 1 1 d . . . . .
H17A H -0.0212 0.3638 0.1474 0.132 Uiso 1 1 calc R U . . .
H17B H -0.0933 0.4108 0.1200 0.132 Uiso 1 1 calc R U . . .
H17C H -0.0959 0.3999 0.1796 0.132 Uiso 1 1 calc R U . . .
C18 C 0.1501(9) 0.4327(4) 0.3607(3) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.1018 0.4646 0.3568 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2601(11) 0.4456(4) 0.3960(4) 0.092(4) Uani 1 1 d . . . . .
H19A H 0.2404 0.4605 0.4279 0.138 Uiso 1 1 calc R U . . .
H19B H 0.3053 0.4705 0.3790 0.138 Uiso 1 1 calc R U . . .
H19C H 0.3052 0.4142 0.4037 0.138 Uiso 1 1 calc R U . . .
C20 C 0.0837(13) 0.3923(5) 0.3856(4) 0.108(5) Uani 1 1 d . . . . .
H20A H 0.1313 0.3614 0.3922 0.162 Uiso 1 1 calc R U . . .
H20B H 0.0135 0.3837 0.3628 0.162 Uiso 1 1 calc R U . . .
H20C H 0.0634 0.4056 0.4181 0.162 Uiso 1 1 calc R U . . .
C21 C -0.2470(9) 0.7406(4) 0.2562(4) 0.082(3) Uani 1 1 d . . . . .
H21A H -0.2107 0.7740 0.2649 0.123 Uiso 1 1 calc R U . . .
H21B H -0.3263 0.7460 0.2401 0.123 Uiso 1 1 calc R U . . .
H21C H -0.2038 0.7224 0.2323 0.123 Uiso 1 1 calc R U . . .
C22 C -0.3099(9) 0.6382(4) 0.2945(4) 0.079(3) Uani 1 1 d . . . . .
H22A H -0.2659 0.6233 0.2690 0.119 Uiso 1 1 calc R U . . .
H22B H -0.3901 0.6429 0.2793 0.119 Uiso 1 1 calc R U . . .
H22C H -0.3068 0.6151 0.3240 0.119 Uiso 1 1 calc R U . . .
C23 C -0.3482(10) 0.7329(5) 0.3559(5) 0.104(4) Uani 1 1 d . . . . .
H23A H -0.4153 0.7107 0.3572 0.156 Uiso 1 1 calc R U . . .
H23B H -0.3733 0.7662 0.3410 0.156 Uiso 1 1 calc R U . . .
H23C H -0.3086 0.7382 0.3907 0.156 Uiso 1 1 calc R U . . .
C24 C -0.0821(8) 0.7113(4) 0.3989(3) 0.055(2) Uani 1 1 d . . . . .
C25 C -0.0766(9) 0.6744(4) 0.4401(3) 0.065(3) Uani 1 1 d . . . . .
C26 C -0.0419(10) 0.6905(5) 0.4900(4) 0.083(3) Uani 1 1 d . . . . .
H26 H -0.0375 0.6659 0.5169 0.099 Uiso 1 1 calc R U . . .
C27 C -0.0137(10) 0.7406(5) 0.5018(4) 0.082(3) Uani 1 1 d . . . . .
H27 H 0.0106 0.7504 0.5362 0.098 Uiso 1 1 calc R U . . .
C28 C -0.0209(9) 0.7766(4) 0.4631(4) 0.071(3) Uani 1 1 d . . . . .
H28 H -0.0029 0.8116 0.4713 0.085 Uiso 1 1 calc R U . . .
C29 C -0.0539(8) 0.7627(4) 0.4124(3) 0.055(2) Uani 1 1 d . . . . .
C30 C -0.1159(12) 0.6192(4) 0.4298(4) 0.097(2) Uani 1 1 d . . . . .
H30 H -0.1071 0.6113 0.3934 0.116 Uiso 1 1 calc R U . . .
C31 C -0.0462(12) 0.5784(4) 0.4634(4) 0.097(2) Uani 1 1 d . . . . .
H31A H -0.0614 0.5443 0.4482 0.145 Uiso 1 1 calc R U . . .
H31B H -0.0689 0.5790 0.4978 0.145 Uiso 1 1 calc R U . . .
H31C H 0.0360 0.5862 0.4654 0.145 Uiso 1 1 calc R U . . .
C32 C -0.2430(11) 0.6131(4) 0.4353(4) 0.097(2) Uani 1 1 d . . . . .
H32A H -0.2546 0.6199 0.4708 0.145 Uiso 1 1 calc R U . . .
H32B H -0.2678 0.5780 0.4260 0.145 Uiso 1 1 calc R U . . .
H32C H -0.2883 0.6376 0.4126 0.145 Uiso 1 1 calc R U . . .
C33 C -0.0603(8) 0.8049(4) 0.3717(4) 0.065(3) Uani 1 1 d . . . . .
H33 H -0.0864 0.7888 0.3376 0.078 Uiso 1 1 calc R U . . .
C34 C 0.0561(9) 0.8302(4) 0.3692(4) 0.071(3) Uani 1 1 d . . . . .
H34A H 0.0784 0.8502 0.4005 0.106 Uiso 1 1 calc R U . . .
H34B H 0.0509 0.8531 0.3394 0.106 Uiso 1 1 calc R U . . .
H34C H 0.1140 0.8036 0.3662 0.106 Uiso 1 1 calc R U . . .
C35 C -0.1467(11) 0.8470(5) 0.3810(5) 0.106(4) Uani 1 1 d . . . . .
H35A H -0.1275 0.8607 0.4158 0.159 Uiso 1 1 calc R U . . .
H35B H -0.2244 0.8324 0.3771 0.159 Uiso 1 1 calc R U . . .
H35C H -0.1434 0.8748 0.3561 0.159 Uiso 1 1 calc R U . . .
C36 C -0.2614(8) 0.6342(4) 0.1344(4) 0.080(3) Uani 1 1 d . . . . .
H36A H -0.2326 0.6215 0.1687 0.120 Uiso 1 1 calc R U . . .
H36B H -0.3280 0.6137 0.1200 0.120 Uiso 1 1 calc R U . . .
H36C H -0.2841 0.6704 0.1364 0.120 Uiso 1 1 calc R U . . .
C37 C -0.1055(9) 0.5590(4) 0.0932(4) 0.081(3) Uani 1 1 d . . . . .
H37A H -0.0496 0.5531 0.0692 0.121 Uiso 1 1 calc R U . . .
H37B H -0.1744 0.5382 0.0829 0.121 Uiso 1 1 calc R U . . .
H37C H -0.0715 0.5493 0.1278 0.121 Uiso 1 1 calc R U . . .
C38 C -0.2108(10) 0.6448(4) 0.0253(4) 0.092(4) Uani 1 1 d . . . . .
H38A H -0.1579 0.6670 0.0094 0.138 Uiso 1 1 calc R U . . .
H38B H -0.2838 0.6630 0.0263 0.138 Uiso 1 1 calc R U . . .
H38C H -0.2247 0.6131 0.0053 0.138 Uiso 1 1 calc R U . . .
C39 C 0.0134(7) 0.7072(3) 0.0874(3) 0.047(2) Uani 1 1 d . . . . .
C40 C -0.0172(7) 0.7587(3) 0.0959(3) 0.052(2) Uani 1 1 d . . . . .
C41 C 0.0364(9) 0.7990(4) 0.0724(4) 0.070(3) Uani 1 1 d . . . . .
H41 H 0.0171 0.8337 0.0790 0.084 Uiso 1 1 calc R U . . .
C42 C 0.1162(10) 0.7889(5) 0.0401(4) 0.081(3) Uani 1 1 d . . . . .
H42 H 0.1517 0.8166 0.0246 0.098 Uiso 1 1 calc R U . . .
C43 C 0.1453(9) 0.7389(5) 0.0298(4) 0.072(3) Uani 1 1 d . . . . .
H43 H 0.1993 0.7324 0.0067 0.086 Uiso 1 1 calc R U . . .
C44 C 0.0965(7) 0.6982(4) 0.0530(3) 0.054(2) Uani 1 1 d . . . . .
C45 C -0.1104(7) 0.7722(4) 0.1285(3) 0.055(2) Uani 1 1 d . . . . .
H45 H -0.1126 0.7440 0.1542 0.066 Uiso 1 1 calc R U . . .
C46 C -0.0906(9) 0.8233(4) 0.1583(4) 0.069(3) Uani 1 1 d . . . . .
H46A H -0.0112 0.8246 0.1754 0.104 Uiso 1 1 calc R U . . .
H46B H -0.1438 0.8255 0.1840 0.104 Uiso 1 1 calc R U . . .
H46C H -0.1042 0.8523 0.1345 0.104 Uiso 1 1 calc R U . . .
C47 C -0.2269(8) 0.7734(4) 0.0956(4) 0.076(3) Uani 1 1 d . . . . .
H47A H -0.2282 0.8014 0.0706 0.114 Uiso 1 1 calc R U . . .
H47B H -0.2872 0.7793 0.1175 0.114 Uiso 1 1 calc R U . . .
H47C H -0.2406 0.7405 0.0777 0.114 Uiso 1 1 calc R U . . .
C48 C 0.1330(9) 0.6441(4) 0.0394(3) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.0980 0.6199 0.0624 0.081 Uiso 1 1 calc R U . . .
C49 C 0.2609(9) 0.6346(5) 0.0478(4) 0.088(3) Uani 1 1 d . . . . .
H49A H 0.2984 0.6564 0.0245 0.132 Uiso 1 1 calc R U . . .
H49B H 0.2762 0.5983 0.0410 0.132 Uiso 1 1 calc R U . . .
H49C H 0.2913 0.6429 0.0833 0.132 Uiso 1 1 calc R U . . .
C50 C 0.0864(13) 0.6298(6) -0.0139(5) 0.127(5) Uani 1 1 d . . . . .
H50A H 0.0023 0.6318 -0.0181 0.191 Uiso 1 1 calc R U . . .
H50B H 0.1101 0.5946 -0.0209 0.191 Uiso 1 1 calc R U . . .
H50C H 0.1162 0.6536 -0.0379 0.191 Uiso 1 1 calc R U . . .
C51 C 0.4033(9) 0.4896(4) 0.2603(4) 0.078(3) Uani 1 1 d . . . . .
H51A H 0.4317 0.5088 0.2320 0.093 Uiso 1 1 calc R U . . .
H51B H 0.3500 0.4623 0.2456 0.093 Uiso 1 1 calc R U . . .
C52 C 0.5043(10) 0.4666(5) 0.2969(6) 0.107(4) Uani 1 1 d . . . . .
H52A H 0.4796 0.4355 0.3143 0.128 Uiso 1 1 calc R U . . .
H52B H 0.5691 0.4573 0.2781 0.128 Uiso 1 1 calc R U . . .
C53 C 0.5373(12) 0.5079(6) 0.3337(6) 0.127(5) Uani 1 1 d . . . . .
H53A H 0.6059 0.5262 0.3248 0.152 Uiso 1 1 calc R U . . .
H53B H 0.5559 0.4935 0.3687 0.152 Uiso 1 1 calc R U . . .
C54 C 0.4370(8) 0.5442(4) 0.3317(4) 0.080(3) Uani 1 1 d . . . . .
H54A H 0.4083 0.5458 0.3654 0.096 Uiso 1 1 calc R U . . .
H54B H 0.4597 0.5793 0.3222 0.096 Uiso 1 1 calc R U . . .
C55 C 0.3184(8) 0.7437(4) 0.3642(4) 0.066(3) Uani 1 1 d . . . . .
H55A H 0.2907 0.7709 0.3393 0.080 Uiso 1 1 calc R U . . .
H55B H 0.3723 0.7211 0.3486 0.080 Uiso 1 1 calc R U . . .
C56 C 0.3760(10) 0.7667(5) 0.4119(4) 0.083(3) Uani 1 1 d . . . . .
H56A H 0.3417 0.8004 0.4187 0.099 Uiso 1 1 calc R U . . .
H56B H 0.4594 0.7712 0.4106 0.099 Uiso 1 1 calc R U . . .
C57 C 0.3544(13) 0.7278(6) 0.4510(4) 0.126(5) Uani 1 1 d . . . . .
H57A H 0.3561 0.7442 0.4850 0.152 Uiso 1 1 calc R U . . .
H57B H 0.4133 0.7003 0.4534 0.152 Uiso 1 1 calc R U . . .
C58 C 0.2379(9) 0.7062(4) 0.4333(3) 0.076(3) Uani 1 1 d . . . . .
H58A H 0.2345 0.6692 0.4419 0.091 Uiso 1 1 calc R U . . .
H58B H 0.1780 0.7248 0.4493 0.091 Uiso 1 1 calc R U . . .
C59 C 0.3049(9) 0.7483(4) 0.1602(4) 0.074(2) Uani 1 1 d . . . . .
H59A H 0.3004 0.7675 0.1924 0.089 Uiso 0.720(11) 1 calc R U P A 1
H59B H 0.2420 0.7603 0.1341 0.089 Uiso 0.720(11) 1 calc R U P A 1
H59C H 0.2521 0.7682 0.1791 0.089 Uiso 0.280(11) 1 calc R U P A 2
H59D H 0.2894 0.7569 0.1233 0.089 Uiso 0.280(11) 1 calc R U P A 2
C60 C 0.4170(12) 0.7570(6) 0.1424(7) 0.074(2) Uani 0.720(11) 1 d . . P A 1
H60A H 0.4614 0.7835 0.1636 0.089 Uiso 0.720(11) 1 calc R U P A 1
H60B H 0.4066 0.7685 0.1063 0.089 Uiso 0.720(11) 1 calc R U P A 1
C61 C 0.4775(12) 0.7068(5) 0.1475(6) 0.074(2) Uani 0.720(11) 1 d . . P A 1
H61A H 0.4817 0.6917 0.1133 0.089 Uiso 0.720(11) 1 calc R U P A 1
H61B H 0.5567 0.7113 0.1652 0.089 Uiso 0.720(11) 1 calc R U P A 1
C60A C 0.428(3) 0.7579(15) 0.1810(18) 0.074(2) Uani 0.280(11) 1 d . . P A 2
H60C H 0.4688 0.7736 0.1544 0.089 Uiso 0.280(11) 1 calc R U P A 2
H60D H 0.4324 0.7819 0.2105 0.089 Uiso 0.280(11) 1 calc R U P A 2
C61A C 0.475(3) 0.7133(15) 0.1956(16) 0.074(2) Uani 0.280(11) 1 d . . P A 2
H61C H 0.4855 0.7116 0.2335 0.089 Uiso 0.280(11) 1 calc R U P A 2
H61D H 0.5513 0.7109 0.1841 0.089 Uiso 0.280(11) 1 calc R U P A 2
C62 C 0.4114(8) 0.6737(4) 0.1772(4) 0.071(3) Uani 1 1 d . . . . .
H62A H 0.4424 0.6749 0.2140 0.086 Uiso 0.720(11) 1 calc R U P A 1
H62B H 0.4128 0.6376 0.1652 0.086 Uiso 0.720(11) 1 calc R U P A 1
H62C H 0.4168 0.6450 0.2022 0.086 Uiso 0.280(11) 1 calc R U P A 2
H62D H 0.4358 0.6612 0.1449 0.086 Uiso 0.280(11) 1 calc R U P A 2
N1 N 0.0235(6) 0.4749(2) 0.2656(2) 0.0426(15) Uani 1 1 d . . . . .
N2 N -0.1121(6) 0.6953(3) 0.3478(2) 0.0493(17) Uani 1 1 d . . . . .
N3 N -0.0306(6) 0.6661(3) 0.1138(2) 0.0471(16) Uani 1 1 d . . . . .
Nd1 Nd 0.13676(4) 0.55009(2) 0.26915(2) 0.03987(13) Uani 1 1 d . . . . .
Nd2 Nd 0.06061(4) 0.66848(2) 0.31948(2) 0.03957(13) Uani 1 1 d . . . . .
Nd3 Nd 0.10321(4) 0.65718(2) 0.18804(2) 0.03896(12) Uani 1 1 d . . . . .
O1 O 0.3483(5) 0.5234(2) 0.2926(2) 0.0591(16) Uani 1 1 d . . . . .
O2 O 0.2223(5) 0.7139(2) 0.37799(19) 0.0502(14) Uani 1 1 d . . . . .
O3 O 0.2951(5) 0.6944(2) 0.1686(2) 0.0513(14) Uani 1 1 d . . . . .
Si1 Si -0.1162(2) 0.46499(10) 0.27339(10) 0.0587(7) Uani 1 1 d . . . . .
Si2 Si -0.2473(2) 0.70154(11) 0.31563(11) 0.0634(7) Uani 1 1 d . . . . .
Si3 Si -0.1456(2) 0.62845(11) 0.09229(9) 0.0592(7) Uani 1 1 d . . . . .
C100 C 0.1965(19) 0.0690(9) 0.9688(8) 0.081(6) Uiso 0.5 1 d . . P . .
H10A H 0.2262 0.1035 0.9778 0.122 Uiso 0.5 1 calc R U P . .
H10B H 0.1689 0.0676 0.9320 0.122 Uiso 0.5 1 calc R U P . .
H10C H 0.2579 0.0436 0.9771 0.122 Uiso 0.5 1 calc R U P . .
C101 C 0.1118(17) 0.0587(8) 0.9946(7) 0.068(5) Uiso 0.5 1 d . . P . .
H10D H 0.0546 0.0866 0.9876 0.082 Uiso 0.5 1 calc R U P . .
H10E H 0.1425 0.0609 1.0314 0.082 Uiso 0.5 1 calc R U P . .
C102 C 0.0487(10) 0.0090(7) 0.9868(6) 0.056(4) Uiso 0.5 1 d D . P . .
H10F H 0.1081 -0.0181 0.9929 0.067 Uiso 0.5 1 calc R U P . .
H10G H 0.0199 0.0077 0.9498 0.067 Uiso 0.5 1 calc R U P . .
C200 C 0.0201(18) 0.9978(8) 0.3809(7) 0.075(6) Uiso 0.5 1 d D . P . .
H20D H -0.0638 1.0000 0.3734 0.113 Uiso 0.33(2) 1 calc R U P B 1
H20E H 0.0493 0.9739 0.3568 0.113 Uiso 0.33(2) 1 calc R U P B 1
H20F H 0.0537 1.0320 0.3774 0.113 Uiso 0.33(2) 1 calc R U P B 1
H20G H -0.0274 0.9681 0.3688 0.113 Uiso 0.17(2) 1 calc R U P B 2
H20H H 0.0978 0.9861 0.3942 0.113 Uiso 0.17(2) 1 calc R U P B 2
H20I H 0.0242 1.0217 0.3524 0.113 Uiso 0.17(2) 1 calc R U P B 2
C201 C 0.052(3) 0.9787(14) 0.4342(9) 0.109(16) Uiso 0.33(2) 1 d D . P B 1
H20J H 0.0325 0.9417 0.4351 0.131 Uiso 0.33(2) 1 calc R U P B 1
H20K H 0.1369 0.9816 0.4429 0.131 Uiso 0.33(2) 1 calc R U P B 1
C20A C -0.031(5) 1.0241(19) 0.4219(10) 0.08(2) Uiso 0.17(2) 1 d D . P B 2
H20L H -0.0094 1.0609 0.4217 0.094 Uiso 0.17(2) 1 calc R U P B 2
H20M H -0.1160 1.0223 0.4136 0.094 Uiso 0.17(2) 1 calc R U P B 2
C202 C 0.000(2) 1.0045(10) 0.4730(7) 0.092(7) Uiso 0.5 1 d D . P . .
H20N H -0.0827 1.0053 0.4592 0.110 Uiso 0.33(2) 1 calc R U P B 1
H20O H 0.0269 1.0405 0.4713 0.110 Uiso 0.33(2) 1 calc R U P B 1
H20P H -0.0016 0.9677 0.4631 0.110 Uiso 0.17(2) 1 calc R U P B 2
H20Q H 0.0825 1.0135 0.4755 0.110 Uiso 0.17(2) 1 calc R U P B 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Nd2 C2 Nd1 77.4(2) . .
Nd2 C2 Nd3 78.7(2) . .
Nd1 C2 Nd3 76.57(19) . .
Nd2 C2 H2A 115.6 . .
Nd1 C2 H2A 115.6 . .
Nd3 C2 H2A 162.2 . .
Nd2 C2 H2B 115.6 . .
Nd1 C2 H2B 115.6 . .
Nd3 C2 H2B 49.6 . .
H2A C2 H2B 112.7 . .
Nd1 C1 Nd3 90.6(3) . .
Nd1 C1 Nd2 90.8(2) . .
Nd3 C1 Nd2 91.3(2) . .
Nd1 C1 H1A 109.5 . .
Nd3 C1 H1A 78.4 . .
Nd1 C1 H1B 109.5 . .
Nd3 C1 H1B 153.3 . .
Nd2 C1 H1B 105.3 . .
H1A C1 H1B 109.5 . .
Nd1 C1 H1C 109.5 . .
Nd3 C1 H1C 45.3 . .
Nd2 C1 H1C 130.1 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Nd1 C3 Nd2 83.1(2) . .
Nd1 C3 H3A 109.5 . .
Nd1 C3 H3B 109.5 . .
Nd2 C3 H3B 141.5 . .
H3A C3 H3B 109.5 . .
Nd1 C3 H3C 109.5 . .
Nd2 C3 H3C 99.3 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Nd2 C4 Nd3 86.2(2) . .
Nd2 C4 H4A 109.5 . .
Nd3 C4 H4A 123.9 . .
Nd2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Nd2 C4 H4C 109.5 . .
Nd3 C4 H4C 115.1 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Nd3 C5 Nd1 82.8(2) . .
Nd3 C5 H5A 109.5 . .
Nd1 C5 H5A 79.2 . .
Nd3 C5 H5B 109.5 . .
Nd1 C5 H5B 160.3 . .
H5A C5 H5B 109.5 . .
Nd3 C5 H5C 109.5 . .
Nd1 C5 H5C 51.0 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si1 C8 H8A 109.5 . .
Si1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C14 121.0(7) . .
N1 C9 C10 121.0(7) . .
C14 C9 C10 117.8(8) . .
N1 C9 Nd1 50.3(3) . .
C14 C9 Nd1 104.9(5) . .
C10 C9 Nd1 111.1(5) . .
C11 C10 C9 118.8(8) . .
C11 C10 C15 121.5(8) . .
C9 C10 C15 119.7(8) . .
C12 C11 C10 123.3(9) . .
C12 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
C11 C12 C13 119.6(10) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C12 C13 C14 121.2(9) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C13 C14 C9 119.2(8) . .
C13 C14 C18 119.5(8) . .
C9 C14 C18 121.2(8) . .
C10 C15 C17 110.4(8) . .
C10 C15 C16 113.1(8) . .
C17 C15 C16 109.8(7) . .
C10 C15 H15 107.8 . .
C17 C15 H15 107.8 . .
C16 C15 H15 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C20 C18 C19 109.4(8) . .
C20 C18 C14 111.4(8) . .
C19 C18 C14 112.9(9) . .
C20 C18 H18 107.6 . .
C19 C18 H18 107.6 . .
C14 C18 H18 107.6 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si2 C21 H21A 109.5 . .
Si2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si2 C22 H22A 109.5 . .
Si2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Si2 C23 H23A 109.5 . .
Si2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N2 C24 C29 122.8(8) . .
N2 C24 C25 120.2(8) . .
C29 C24 C25 117.0(8) . .
N2 C24 Nd2 47.8(4) . .
C29 C24 Nd2 112.7(6) . .
C25 C24 Nd2 107.4(6) . .
C26 C25 C24 119.4(10) . .
C26 C25 C30 119.8(9) . .
C24 C25 C30 120.7(8) . .
C27 C26 C25 122.2(10) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C26 C27 C28 119.3(10) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C27 C28 C29 121.1(10) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C28 C29 C24 121.0(8) . .
C28 C29 C33 118.0(9) . .
C24 C29 C33 120.9(8) . .
C25 C30 C32 111.0(10) . .
C25 C30 C31 114.8(11) . .
C32 C30 C31 109.0(9) . .
C25 C30 H30 107.2 . .
C32 C30 H30 107.2 . .
C31 C30 H30 107.2 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C29 112.2(8) . .
C34 C33 C35 108.3(8) . .
C29 C33 C35 111.8(9) . .
C34 C33 H33 108.1 . .
C29 C33 H33 108.1 . .
C35 C33 H33 108.1 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Si3 C36 H36A 109.5 . .
Si3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Si3 C37 H37A 109.5 . .
Si3 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
Si3 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Si3 C38 H38A 109.5 . .
Si3 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Si3 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N3 C39 C40 121.5(8) . .
N3 C39 C44 120.7(8) . .
C40 C39 C44 117.7(8) . .
N3 C39 Nd3 49.3(3) . .
C40 C39 Nd3 109.6(5) . .
C44 C39 Nd3 107.3(5) . .
C41 C40 C39 119.8(9) . .
C41 C40 C45 118.4(9) . .
C39 C40 C45 121.7(7) . .
C42 C41 C40 120.9(10) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C41 C42 C43 120.6(10) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C42 C43 C44 120.4(10) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C43 C44 C39 120.6(9) . .
C43 C44 C48 117.1(9) . .
C39 C44 C48 122.3(8) . .
C40 C45 C47 110.1(7) . .
C40 C45 C46 114.5(8) . .
C47 C45 C46 109.6(8) . .
C40 C45 H45 107.5 . .
C47 C45 H45 107.5 . .
C46 C45 H45 107.5 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C50 C48 C49 109.4(9) . .
C50 C48 C44 111.9(9) . .
C49 C48 C44 115.0(9) . .
C50 C48 H48 106.7 . .
C49 C48 H48 106.7 . .
C44 C48 H48 106.7 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O1 C51 C52 103.5(9) . .
O1 C51 H51A 111.1 . .
C52 C51 H51A 111.1 . .
O1 C51 H51B 111.1 . .
C52 C51 H51B 111.1 . .
H51A C51 H51B 109.0 . .
C53 C52 C51 104.2(10) . .
C53 C52 H52A 110.9 . .
C51 C52 H52A 110.9 . .
C53 C52 H52B 110.9 . .
C51 C52 H52B 110.9 . .
H52A C52 H52B 108.9 . .
C52 C53 C54 107.4(10) . .
C52 C53 H53A 110.2 . .
C54 C53 H53A 110.2 . .
C52 C53 H53B 110.2 . .
C54 C53 H53B 110.2 . .
H53A C53 H53B 108.5 . .
O1 C54 C53 105.8(9) . .
O1 C54 H54A 110.6 . .
C53 C54 H54A 110.6 . .
O1 C54 H54B 110.6 . .
C53 C54 H54B 110.6 . .
H54A C54 H54B 108.7 . .
O2 C55 C56 106.6(8) . .
O2 C55 H55A 110.4 . .
C56 C55 H55A 110.4 . .
O2 C55 H55B 110.4 . .
C56 C55 H55B 110.4 . .
H55A C55 H55B 108.6 . .
C55 C56 C57 102.4(9) . .
C55 C56 H56A 111.3 . .
C57 C56 H56A 111.3 . .
C55 C56 H56B 111.3 . .
C57 C56 H56B 111.3 . .
H56A C56 H56B 109.2 . .
C56 C57 C58 105.7(9) . .
C56 C57 H57A 110.6 . .
C58 C57 H57A 110.6 . .
C56 C57 H57B 110.6 . .
C58 C57 H57B 110.6 . .
H57A C57 H57B 108.7 . .
O2 C58 C57 104.4(8) . .
O2 C58 H58A 110.9 . .
C57 C58 H58A 110.9 . .
O2 C58 H58B 110.9 . .
C57 C58 H58B 110.9 . .
H58A C58 H58B 108.9 . .
O3 C59 C60 107.0(9) . .
O3 C59 C60A 101.6(17) . .
O3 C59 H59A 110.3 . .
C60 C59 H59A 110.3 . .
O3 C59 H59B 110.3 . .
C60 C59 H59B 110.3 . .
H59A C59 H59B 108.6 . .
O3 C59 H59C 111.5 . .
C60A C59 H59C 111.5 . .
O3 C59 H59D 111.5 . .
C60A C59 H59D 111.5 . .
H59C C59 H59D 109.3 . .
C59 C60 C61 106.0(11) . .
C59 C60 H60A 110.5 . .
C61 C60 H60A 110.5 . .
C59 C60 H60B 110.5 . .
C61 C60 H60B 110.5 . .
H60A C60 H60B 108.7 . .
C62 C61 C60 106.6(12) . .
C62 C61 H61A 110.4 . .
C60 C61 H61A 110.4 . .
C62 C61 H61B 110.4 . .
C60 C61 H61B 110.4 . .
H61A C61 H61B 108.6 . .
C61A C60A C59 108(3) . .
C61A C60A H60C 110.2 . .
C59 C60A H60C 110.2 . .
C61A C60A H60D 110.2 . .
C59 C60A H60D 110.2 . .
H60C C60A H60D 108.5 . .
C60A C61A C62 113(3) . .
C60A C61A H61C 109.1 . .
C62 C61A H61C 109.1 . .
C60A C61A H61D 109.1 . .
C62 C61A H61D 109.1 . .
H61C C61A H61D 107.8 . .
C61A C62 O3 103.7(18) . .
C61 C62 O3 104.6(9) . .
C61 C62 H62A 110.8 . .
O3 C62 H62A 110.8 . .
C61 C62 H62B 110.8 . .
O3 C62 H62B 110.8 . .
H62A C62 H62B 108.9 . .
C61A C62 H62C 111.0 . .
O3 C62 H62C 111.0 . .
C61A C62 H62D 111.0 . .
O3 C62 H62D 111.0 . .
H62C C62 H62D 109.0 . .
C9 N1 Si1 125.0(5) . .
C9 N1 Nd1 102.4(5) . .
Si1 N1 Nd1 132.0(4) . .
C24 N2 Si2 123.0(6) . .
C24 N2 Nd2 105.9(5) . .
Si2 N2 Nd2 130.8(3) . .
C39 N3 Si3 126.7(5) . .
C39 N3 Nd3 103.8(4) . .
Si3 N3 Nd3 129.2(3) . .
N1 Nd1 C1 98.3(2) . .
N1 Nd1 O1 107.9(2) . .
C1 Nd1 O1 153.8(2) . .
N1 Nd1 C3 102.3(2) . .
C1 Nd1 C3 86.9(2) . .
O1 Nd1 C3 88.8(2) . .
N1 Nd1 C5 107.3(2) . .
C1 Nd1 C5 85.6(2) . .
O1 Nd1 C5 85.4(2) . .
C3 Nd1 C5 150.2(3) . .
N1 Nd1 C2 176.0(2) . .
C1 Nd1 C2 79.2(2) . .
O1 Nd1 C2 74.7(2) . .
C3 Nd1 C2 74.5(3) . .
C5 Nd1 C2 75.8(2) . .
N1 Nd1 C9 27.3(2) . .
C1 Nd1 C9 124.0(2) . .
O1 Nd1 C9 81.7(2) . .
C3 Nd1 C9 109.9(2) . .
C5 Nd1 C9 98.2(2) . .
C2 Nd1 C9 156.0(2) . .
N1 Nd1 Nd3 128.09(15) . .
C1 Nd1 Nd3 45.49(17) . .
O1 Nd1 Nd3 112.83(13) . .
C3 Nd1 Nd3 109.18(18) . .
C5 Nd1 Nd3 48.04(18) . .
C2 Nd1 Nd3 52.02(15) . .
C9 Nd1 Nd3 138.43(14) . .
N1 Nd1 Nd2 124.80(16) . .
C1 Nd1 Nd2 45.53(16) . .
O1 Nd1 Nd2 115.54(14) . .
C3 Nd1 Nd2 48.90(18) . .
C5 Nd1 Nd2 108.52(18) . .
C2 Nd1 Nd2 51.24(17) . .
C9 Nd1 Nd2 148.81(16) . .
Nd3 Nd1 Nd2 61.358(13) . .
N2 Nd2 C1 100.5(2) . .
N2 Nd2 O2 105.8(2) . .
C1 Nd2 O2 153.6(2) . .
N2 Nd2 C4 99.7(2) . .
C1 Nd2 C4 83.8(2) . .
O2 Nd2 C4 90.4(2) . .
N2 Nd2 C3 111.1(3) . .
C1 Nd2 C3 84.4(2) . .
O2 Nd2 C3 87.4(2) . .
C4 Nd2 C3 148.5(3) . .
N2 Nd2 C2 174.6(2) . .
C1 Nd2 C2 78.0(2) . .
O2 Nd2 C2 75.61(19) . .
C4 Nd2 C2 75.0(2) . .
C3 Nd2 C2 74.0(3) . .
N2 Nd2 C24 26.3(2) . .
C1 Nd2 C24 124.8(3) . .
O2 Nd2 C24 81.4(2) . .
C4 Nd2 C24 109.9(2) . .
C3 Nd2 C24 100.8(2) . .
C2 Nd2 C24 156.6(2) . .
N2 Nd2 Nd1 130.63(17) . .
C1 Nd2 Nd1 43.67(17) . .
O2 Nd2 Nd1 115.11(13) . .
C4 Nd2 Nd1 106.21(17) . .
C3 Nd2 Nd1 47.96(17) . .
C2 Nd2 Nd1 51.39(16) . .
C24 Nd2 Nd1 140.08(18) . .
N2 Nd2 Nd3 124.56(16) . .
C1 Nd2 Nd3 44.23(17) . .
O2 Nd2 Nd3 115.62(12) . .
C4 Nd2 Nd3 47.66(17) . .
C3 Nd2 Nd3 106.09(18) . .
C2 Nd2 Nd3 51.01(15) . .
C24 Nd2 Nd3 148.43(16) . .
Nd1 Nd2 Nd3 59.150(12) . .
N3 Nd3 C1 100.8(2) . .
N3 Nd3 O3 107.7(2) . .
C1 Nd3 O3 151.4(2) . .
N3 Nd3 C5 102.5(2) . .
C1 Nd3 C5 85.2(2) . .
O3 Nd3 C5 86.6(2) . .
N3 Nd3 C4 107.6(2) . .
C1 Nd3 C4 82.7(2) . .
O3 Nd3 C4 90.6(2) . .
C5 Nd3 C4 149.1(2) . .
N3 Nd3 C2 178.0(2) . .
C1 Nd3 C2 77.6(2) . .
O3 Nd3 C2 73.8(2) . .
C5 Nd3 C2 76.1(2) . .
C4 Nd3 C2 73.6(2) . .
N3 Nd3 C39 27.0(2) . .
C1 Nd3 C39 125.5(2) . .
O3 Nd3 C39 82.9(2) . .
C5 Nd3 C39 112.1(2) . .
C4 Nd3 C39 98.1(2) . .
C2 Nd3 C39 154.9(2) . .
N3 Nd3 Nd1 126.55(16) . .
C1 Nd3 Nd1 43.87(17) . .
O3 Nd3 Nd1 113.04(12) . .
C5 Nd3 Nd1 49.14(17) . .
C4 Nd3 Nd1 105.08(16) . .
C2 Nd3 Nd1 51.41(16) . .
C39 Nd3 Nd1 151.42(16) . .
N3 Nd3 Nd2 129.34(17) . .
C1 Nd3 Nd2 44.46(16) . .
O3 Nd3 Nd2 113.65(12) . .
C5 Nd3 Nd2 107.76(17) . .
C4 Nd3 Nd2 46.16(16) . .
C2 Nd3 Nd2 50.29(16) . .
C39 Nd3 Nd2 137.64(17) . .
Nd1 Nd3 Nd2 59.492(12) . .
C51 O1 C54 108.0(7) . .
C51 O1 Nd1 121.2(5) . .
C54 O1 Nd1 129.9(6) . .
C55 O2 C58 108.9(6) . .
C55 O2 Nd2 129.1(5) . .
C58 O2 Nd2 121.5(5) . .
C59 O3 C62 107.1(7) . .
C59 O3 Nd3 119.6(5) . .
C62 O3 Nd3 131.2(5) . .
N1 Si1 C7 109.7(4) . .
N1 Si1 C8 111.8(4) . .
C7 Si1 C8 107.0(5) . .
N1 Si1 C6 112.5(5) . .
C7 Si1 C6 107.7(5) . .
C8 Si1 C6 107.9(5) . .
N2 Si2 C22 111.7(4) . .
N2 Si2 C21 111.4(4) . .
C22 Si2 C21 105.9(5) . .
N2 Si2 C23 112.0(5) . .
C22 Si2 C23 107.5(6) . .
C21 Si2 C23 108.1(6) . .
N3 Si3 C37 111.4(4) . .
N3 Si3 C36 111.3(4) . .
C37 Si3 C36 105.8(5) . .
N3 Si3 C38 112.9(4) . .
C37 Si3 C38 107.6(5) . .
C36 Si3 C38 107.6(5) . .
C101 C100 H10A 109.5 . .
C101 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C101 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C100 C101 C102 120.4(18) . .
C100 C101 H10D 107.2 . .
C102 C101 H10D 107.2 . .
C100 C101 H10E 107.2 . .
C102 C101 H10E 107.2 . .
H10D C101 H10E 106.9 . .
C101 C102 C102 127.3(19) . 3_557
C101 C102 H10F 105.5 . .
C102 C102 H10F 105.5 3_557 .
C101 C102 H10G 105.5 . .
C102 C102 H10G 105.5 3_557 .
H10F C102 H10G 106.0 . .
C201 C200 H20D 109.5 . .
C201 C200 H20E 109.5 . .
H20D C200 H20E 109.5 . .
C201 C200 H20F 109.5 . .
H20D C200 H20F 109.5 . .
H20E C200 H20F 109.5 . .
C20A C200 H20G 109.5 . .
C20A C200 H20H 109.5 . .
H20G C200 H20H 109.5 . .
C20A C200 H20I 109.5 . .
H20G C200 H20I 109.5 . .
H20H C200 H20I 109.5 . .
C202 C201 C200 116(2) . .
C202 C201 H20J 108.3 . .
C200 C201 H20J 108.3 . .
C202 C201 H20K 108.3 . .
C200 C201 H20K 108.3 . .
H20J C201 H20K 107.4 . .
C202 C20A C200 116(2) . .
C202 C20A H20L 108.2 . .
C200 C20A H20L 108.2 . .
C202 C20A H20M 108.2 . .
C200 C20A H20M 108.2 . .
H20L C20A H20M 107.4 . .
C201 C202 C202 133(3) . 3_576
C202 C202 C20A 161(3) 3_576 .
C201 C202 H20N 103.9 . .
C202 C202 H20N 103.9 3_576 .
C201 C202 H20O 103.9 . .
C202 C202 H20O 103.9 3_576 .
H20N C202 H20O 105.4 . .
C202 C202 H20P 95.8 3_576 .
C20A C202 H20P 95.8 . .
C202 C202 H20Q 95.8 3_576 .
C20A C202 H20Q 95.8 . .
H20P C202 H20Q 103.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 Nd2 2.805(8) .
C2 Nd1 2.811(8) .
C2 Nd3 2.834(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C1 Nd1 2.424(8) .
C1 Nd3 2.495(7) .
C1 Nd2 2.505(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C3 Nd1 2.626(8) .
C3 Nd2 2.664(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 Nd2 2.585(8) .
C4 Nd3 2.649(8) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 Nd3 2.622(9) .
C5 Nd1 2.666(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 Si1 1.885(10) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 Si1 1.875(10) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 Si1 1.882(10) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N1 1.404(10) .
C9 C14 1.429(11) .
C9 C10 1.439(10) .
C9 Nd1 2.991(8) .
C10 C11 1.376(12) .
C10 C15 1.506(11) .
C11 C12 1.344(14) .
C11 H11 0.9500 .
C12 C13 1.382(13) .
C12 H12 0.9500 .
C13 C14 1.397(13) .
C13 H13 0.9500 .
C14 C18 1.530(12) .
C15 C17 1.535(13) .
C15 C16 1.539(12) .
C15 H15 1.0000 .
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 C20 1.507(14) .
C18 C19 1.524(14) .
C18 H18 1.0000 .
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 Si2 1.867(11) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 Si2 1.856(11) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 Si2 1.877(11) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 N2 1.408(10) .
C24 C29 1.410(12) .
C24 C25 1.442(12) .
C24 Nd2 3.056(8) .
C25 C26 1.390(13) .
C25 C30 1.520(15) .
C26 C27 1.367(15) .
C26 H26 0.9500 .
C27 C28 1.378(14) .
C27 H27 0.9500 .
C28 C29 1.389(12) .
C28 H28 0.9500 .
C29 C33 1.528(12) .
C30 C32 1.524(17) .
C30 C31 1.542(16) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.525(13) .
C33 C35 1.533(14) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 Si3 1.868(11) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 Si3 1.862(11) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 Si3 1.877(10) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 N3 1.409(10) .
C39 C40 1.410(12) .
C39 C44 1.436(12) .
C39 Nd3 3.015(7) .
C40 C41 1.406(12) .
C40 C45 1.517(12) .
C41 C42 1.372(14) .
C41 H41 0.9500 .
C42 C43 1.379(15) .
C42 H42 0.9500 .
C43 C44 1.383(13) .
C43 H43 0.9500 .
C44 C48 1.523(13) .
C45 C47 1.518(12) .
C45 C46 1.545(12) .
C45 H45 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C50 1.485(13) .
C48 C49 1.508(14) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 O1 1.434(11) .
C51 C52 1.546(15) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.464(17) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.504(15) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 O1 1.468(10) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 O2 1.453(10) .
C55 C56 1.472(12) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.488(16) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.493(16) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 O2 1.459(9) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 O3 1.424(11) .
C59 C60 1.471(16) .
C59 C60A 1.49(4) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 H59C 0.9900 .
C59 H59D 0.9900 .
C60 C61 1.480(19) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.456(16) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C60A C61A 1.32(5) .
C60A H60C 0.9900 .
C60A H60D 0.9900 .
C61A C62 1.32(4) .
C61A H61C 0.9900 .
C61A H61D 0.9900 .
C62 O3 1.457(10) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C62 H62C 0.9900 .
C62 H62D 0.9900 .
N1 Si1 1.699(7) .
N1 Nd1 2.356(6) .
N2 Si2 1.705(7) .
N2 Nd2 2.354(6) .
N3 Si3 1.702(7) .
N3 Nd3 2.352(6) .
Nd1 O1 2.572(5) .
Nd1 Nd3 3.4979(6) .
Nd1 Nd2 3.5103(6) .
Nd2 O2 2.568(5) .
Nd2 Nd3 3.5758(6) .
Nd3 O3 2.562(5) .
C100 C101 1.30(3) .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C102 1.49(2) .
C101 H10D 0.9900 .
C101 H10E 0.9900 .
C102 C102 1.489(10) 3_557
C102 H10F 0.9900 .
C102 H10G 0.9900 .
C200 C20A 1.473(19) .
C200 C201 1.491(18) .
C200 H20D 0.9800 .
C200 H20E 0.9800 .
C200 H20F 0.9800 .
C200 H20G 0.9800 .
C200 H20H 0.9800 .
C200 H20I 0.9800 .
C201 C202 1.426(18) .
C201 H20J 0.9900 .
C201 H20K 0.9900 .
C20A C202 1.442(19) .
C20A H20L 0.9900 .
C20A H20M 0.9900 .
C202 C202 1.44(4) 3_576
C202 H20N 0.9900 .
C202 H20O 0.9900 .
C202 H20P 0.9900 .
C202 H20Q 0.9900 .
