#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:13:18 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133341.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_7133341
loop_
_publ_author_name
'Xu, Cheng'
'Zhao, Sixuan'
'Zhang, Heng'
'Peng, Qian'
'Chen, Yaofeng'
_publ_section_title
;
 Yb/Si frustrated Lewis pairs with a labile naphthalenyl bridge.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8411
_journal_page_last               8414
_journal_paper_doi               10.1039/d4cc03009e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C50 H88 N4 Si4 Yb'
_chemical_formula_sum            'C50 H88 N4 Si4 Yb'
_chemical_formula_weight         1030.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.898(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1534(9)
_cell_length_b                   17.7808(11)
_cell_length_c                   22.4677(14)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    192.99
_cell_measurement_theta_max      54.91
_cell_measurement_theta_min      2.78
_cell_volume                     5552.2(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      192.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57766
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.020
_diffrn_reflns_theta_min         2.777
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.237
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1617 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.5717.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.458
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10555
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0399
_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)+(0.0281P)²+13.4734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8320
_reflns_number_total             10555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03009e2.cif
_cod_data_source_block           mj20508_0m
_cod_depositor_comments
'Adding full bibliography for 7133340--7133344.cif.'
_cod_database_code               7133341
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.706
_shelx_estimated_absorpt_t_min   0.574
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H6A-H13C
 2 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C31(H31), C33(H33), C34(H34)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C21(H21), C22(H22), C23(H23), C32(H32), C36(H36), C37(H37), C38(H38),
 C39(H39)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Yb1 Yb 0.35995(2) 0.31145(2) 0.21816(2) 0.02423(7) Uani 1 1 d . . . . .
Si1 Si 0.57929(8) 0.33620(6) 0.32836(5) 0.0250(2) Uani 1 1 d . . . . .
Si2 Si 0.70601(10) 0.39698(7) 0.45899(6) 0.0408(3) Uani 1 1 d . . . . .
Si3 Si 0.80025(8) 0.30181(8) 0.36942(6) 0.0394(3) Uani 1 1 d . . . . .
Si4 Si 0.64798(8) 0.22911(7) 0.43355(5) 0.0320(3) Uani 1 1 d . . . . .
N1 N 0.1992(2) 0.36044(18) 0.21708(14) 0.0230(7) Uani 1 1 d . . . . .
N2 N 0.2853(3) 0.32331(19) 0.11324(15) 0.0297(8) Uani 1 1 d . . . . .
N3 N 0.4552(3) 0.23083(18) 0.15218(16) 0.0309(8) Uani 1 1 d . . . . .
N4 N 0.3531(3) 0.17213(19) 0.25064(16) 0.0307(8) Uani 1 1 d . . . . .
C1 C 0.0935(3) 0.4785(2) 0.1965(2) 0.0340(10) Uani 1 1 d . . . . .
C2 C 0.1673(3) 0.4193(2) 0.18147(18) 0.0264(9) Uani 1 1 d . . . . .
C3 C 0.2019(3) 0.4352(2) 0.12860(18) 0.0289(9) Uani 1 1 d . . . . .
H3 H 0.199475 0.486391 0.116406 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2405(3) 0.3839(2) 0.09079(18) 0.0292(9) Uani 1 1 d . . . . .
C5 C 0.2161(3) 0.4031(3) 0.02078(19) 0.0366(11) Uani 1 1 d . . . . .
C6 C 0.3077(3) 0.2592(3) 0.07691(19) 0.0365(11) Uani 1 1 d . . . . .
H6A H 0.283309 0.269231 0.033373 0.044 Uiso 1 1 calc DR U . . .
H6B H 0.275573 0.213362 0.088285 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4147(3) 0.2469(3) 0.0877(2) 0.0396(11) Uani 1 1 d . . . . .
H7A H 0.429122 0.204324 0.062432 0.047 Uiso 1 1 calc R U . . .
H7B H 0.446137 0.292378 0.074920 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4389(3) 0.1507(2) 0.1652(2) 0.0360(10) Uani 1 1 d . . . . .
H8A H 0.490488 0.119914 0.153213 0.043 Uiso 1 1 calc R U . . .
H8B H 0.376811 0.134304 0.140584 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4375(3) 0.1374(2) 0.2310(2) 0.0358(10) Uani 1 1 d . . . . .
H9A H 0.437003 0.082580 0.238511 0.043 Uiso 1 1 calc R U . . .
H9B H 0.497120 0.158248 0.255720 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3653(4) 0.1630(3) 0.3163(2) 0.0451(12) Uani 1 1 d . . . . .
H10A H 0.424101 0.188704 0.336032 0.068 Uiso 1 1 calc R U . . .
H10B H 0.370076 0.109323 0.326428 0.068 Uiso 1 1 calc R U . . .
H10C H 0.309789 0.184705 0.330376 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2644(3) 0.1325(3) 0.2230(2) 0.0458(12) Uani 1 1 d . . . . .
H11A H 0.209750 0.153861 0.238217 0.069 Uiso 1 1 calc R U . . .
H11B H 0.270609 0.078984 0.233431 0.069 Uiso 1 1 calc R U . . .
H11C H 0.253792 0.138225 0.178824 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5581(3) 0.2466(3) 0.1640(2) 0.0416(12) Uani 1 1 d . . . . .
H12A H 0.568629 0.299837 0.156070 0.062 Uiso 1 1 calc R U . . .
H12B H 0.589545 0.215439 0.137469 0.062 Uiso 1 1 calc R U . . .
H12C H 0.585378 0.235081 0.206436 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3029(4) 0.3940(3) -0.0109(2) 0.0549(14) Uani 1 1 d . . . . .
H13A H 0.362146 0.406899 0.017468 0.082 Uiso 1 1 calc R U . . .
H13B H 0.295247 0.427444 -0.046146 0.082 Uiso 1 1 calc R U . . .
H13C H 0.306534 0.341729 -0.024228 0.082 Uiso 1 1 calc DR U . . .
C14 C 0.1307(4) 0.3529(3) -0.0076(2) 0.0490(13) Uani 1 1 d . . . . .
H14A H 0.075982 0.362875 0.012216 0.074 Uiso 1 1 calc R U . . .
H14B H 0.149361 0.299901 -0.002053 0.074 Uiso 1 1 calc R U . . .
H14C H 0.112523 0.363972 -0.050973 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1821(4) 0.4851(3) 0.0078(2) 0.0509(14) Uani 1 1 d . . . . .
H15A H 0.119856 0.492166 0.020095 0.076 Uiso 1 1 calc R U . . .
H15B H 0.175449 0.495460 -0.035606 0.076 Uiso 1 1 calc R U . . .
H15C H 0.229478 0.519549 0.030770 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0201(4) 0.5021(3) 0.1395(2) 0.0592(15) Uani 1 1 d . . . . .
H16A H 0.053392 0.530040 0.111933 0.089 Uiso 1 1 calc R U . . .
H16B H -0.029463 0.534149 0.151421 0.089 Uiso 1 1 calc R U . . .
H16C H -0.009976 0.457157 0.118878 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1546(4) 0.5481(3) 0.2214(3) 0.0565(15) Uani 1 1 d . . . . .
H17A H 0.198525 0.534549 0.259000 0.085 Uiso 1 1 calc R U . . .
H17B H 0.112020 0.588742 0.229444 0.085 Uiso 1 1 calc R U . . .
H17C H 0.192003 0.564968 0.191308 0.085 Uiso 1 1 calc R U . . .
C18 C 0.0354(4) 0.4562(3) 0.2443(2) 0.0495(13) Uani 1 1 d . . . . .
H18A H -0.003160 0.411518 0.230579 0.074 Uiso 1 1 calc R U . . .
H18B H -0.007187 0.497686 0.250521 0.074 Uiso 1 1 calc R U . . .
H18C H 0.079314 0.444956 0.282478 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1435(3) 0.3166(2) 0.25048(18) 0.0248(9) Uani 1 1 d . . . . .
C20 C 0.1665(3) 0.3144(2) 0.31428(19) 0.0283(9) Uani 1 1 d . . . . .
C21 C 0.1254(3) 0.2587(3) 0.3447(2) 0.0388(11) Uani 1 1 d . . . . .
H21 H 0.142736 0.255463 0.387562 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0604(3) 0.2083(3) 0.3141(2) 0.0449(12) Uani 1 1 d . . . . .
H22 H 0.034525 0.169717 0.335545 0.054 Uiso 1 1 calc R U . . .
C23 C 0.0332(3) 0.2139(3) 0.2526(2) 0.0422(12) Uani 1 1 d . . . . .
H23 H -0.014232 0.180383 0.231989 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0727(3) 0.2672(3) 0.2194(2) 0.0354(10) Uani 1 1 d . . . . .
C25 C 0.0350(4) 0.2738(4) 0.1515(2) 0.0642(17) Uani 1 1 d . . . . .
H25 H 0.069332 0.316497 0.135880 0.077 Uiso 1 1 calc R U . . .
C26 C -0.0727(6) 0.2913(5) 0.1380(4) 0.114(3) Uani 1 1 d . . . . .
H26A H -0.108602 0.247452 0.147967 0.171 Uiso 1 1 calc R U . . .
H26B H -0.092800 0.303310 0.094861 0.171 Uiso 1 1 calc R U . . .
H26C H -0.085651 0.334400 0.162409 0.171 Uiso 1 1 calc R U . . .
C27 C 0.0533(5) 0.2037(5) 0.1175(3) 0.084(2) Uani 1 1 d . . . . .
H27A H 0.122781 0.197028 0.120357 0.126 Uiso 1 1 calc R U . . .
H27B H 0.022314 0.208637 0.074824 0.126 Uiso 1 1 calc R U . . .
H27C H 0.026826 0.160005 0.135231 0.126 Uiso 1 1 calc R U . . .
C28 C 0.2301(3) 0.3743(3) 0.3504(2) 0.0359(10) Uani 1 1 d . . . . .
H28 H 0.241928 0.414581 0.321574 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1802(4) 0.4105(3) 0.3985(2) 0.0565(15) Uani 1 1 d . . . . .
H29A H 0.116825 0.429387 0.379117 0.085 Uiso 1 1 calc R U . . .
H29B H 0.219521 0.452280 0.417987 0.085 Uiso 1 1 calc R U . . .
H29C H 0.172613 0.372846 0.429124 0.085 Uiso 1 1 calc R U . . .
C30 C 0.3261(3) 0.3438(3) 0.3813(2) 0.0457(12) Uani 1 1 d . . . . .
H30A H 0.316102 0.302832 0.408659 0.069 Uiso 1 1 calc R U . . .
H30B H 0.363508 0.383935 0.404615 0.069 Uiso 1 1 calc R U . . .
H30C H 0.361068 0.324646 0.350755 0.069 Uiso 1 1 calc R U . . .
C31 C 0.4295(3) 0.4568(2) 0.2286(2) 0.0291(9) Uani 1 1 d . . . . .
H31 H 0.380169 0.494450 0.210088 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4484(3) 0.4602(2) 0.2897(2) 0.0295(9) Uani 1 1 d . . . . .
H32 H 0.397556 0.474428 0.309577 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5416(3) 0.4435(2) 0.32690(19) 0.0274(9) Uani 1 1 d . . . . .
H33 H 0.560495 0.472593 0.365402 0.033 Uiso 1 1 calc R U . . .
C34 C 0.6212(3) 0.4254(2) 0.29125(18) 0.0273(9) Uani 1 1 d . . . . .
H34 H 0.686206 0.443476 0.311656 0.033 Uiso 1 1 calc R U . . .
C35 C 0.6018(3) 0.4374(2) 0.22521(18) 0.0266(9) Uani 1 1 d . . . . .
C36 C 0.6746(3) 0.4374(2) 0.1916(2) 0.0343(10) Uani 1 1 d . . . . .
H36 H 0.739395 0.432404 0.212136 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6561(4) 0.4445(3) 0.1294(2) 0.0450(12) Uani 1 1 d . . . . .
H37 H 0.707670 0.443868 0.107860 0.054 Uiso 1 1 calc R U . . .
C38 C 0.5629(4) 0.4524(3) 0.0985(2) 0.0466(13) Uani 1 1 d . . . . .
H38 H 0.549549 0.456113 0.055560 0.056 Uiso 1 1 calc R U . . .
C39 C 0.4887(4) 0.4549(2) 0.1309(2) 0.0378(11) Uani 1 1 d . . . . .
H39 H 0.424600 0.461965 0.109653 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5056(3) 0.4474(2) 0.19381(19) 0.0282(9) Uani 1 1 d . . . . .
C41 C 0.6859(3) 0.3201(2) 0.40011(18) 0.0272(9) Uani 1 1 d . . . . .
C42 C 0.7325(4) 0.4943(3) 0.4321(2) 0.0555(15) Uani 1 1 d . . . . .
H42A H 0.801001 0.498211 0.430457 0.083 Uiso 1 1 calc R U . . .
H42B H 0.715972 0.532017 0.460220 0.083 Uiso 1 1 calc R U . . .
H42C H 0.694089 0.503045 0.391549 0.083 Uiso 1 1 calc R U . . .
C43 C 0.8139(5) 0.3786(3) 0.5216(3) 0.073(2) Uani 1 1 d . . . . .
H43A H 0.806242 0.329793 0.540380 0.110 Uiso 1 1 calc R U . . .
H43B H 0.818438 0.418324 0.552212 0.110 Uiso 1 1 calc R U . . .
H43C H 0.872593 0.378169 0.504428 0.110 Uiso 1 1 calc R U . . .
C44 C 0.6001(4) 0.4100(3) 0.4972(2) 0.0635(16) Uani 1 1 d . . . . .
H44A H 0.541009 0.412856 0.466453 0.095 Uiso 1 1 calc R U . . .
H44B H 0.608013 0.456699 0.520818 0.095 Uiso 1 1 calc R U . . .
H44C H 0.596016 0.367392 0.524200 0.095 Uiso 1 1 calc R U . . .
C45 C 0.8775(4) 0.3860(3) 0.3627(3) 0.0619(16) Uani 1 1 d . . . . .
H45A H 0.841381 0.421895 0.333924 0.093 Uiso 1 1 calc R U . . .
H45B H 0.935429 0.370107 0.348149 0.093 Uiso 1 1 calc R U . . .
H45C H 0.895979 0.410045 0.402433 0.093 Uiso 1 1 calc R U . . .
C46 C 0.7772(4) 0.2595(3) 0.2920(2) 0.0502(14) Uani 1 1 d . . . . .
H46A H 0.739377 0.213385 0.292203 0.075 Uiso 1 1 calc R U . . .
H46B H 0.838655 0.247586 0.280162 0.075 Uiso 1 1 calc R U . . .
H46C H 0.741486 0.295378 0.263106 0.075 Uiso 1 1 calc R U . . .
C47 C 0.8870(4) 0.2368(3) 0.4188(3) 0.0574(15) Uani 1 1 d . . . . .
H47A H 0.893329 0.252062 0.461334 0.086 Uiso 1 1 calc R U . . .
H47B H 0.950025 0.239535 0.406889 0.086 Uiso 1 1 calc R U . . .
H47C H 0.862752 0.185139 0.413981 0.086 Uiso 1 1 calc R U . . .
C48 C 0.6491(4) 0.1475(3) 0.3807(2) 0.0438(12) Uani 1 1 d . . . . .
H48A H 0.618466 0.162337 0.339529 0.066 Uiso 1 1 calc R U . . .
H48B H 0.613622 0.105274 0.393953 0.066 Uiso 1 1 calc R U . . .
H48C H 0.715673 0.132210 0.380928 0.066 Uiso 1 1 calc R U . . .
C49 C 0.7205(4) 0.1976(3) 0.5080(2) 0.0532(14) Uani 1 1 d . . . . .
H49A H 0.788645 0.195004 0.505089 0.080 Uiso 1 1 calc R U . . .
H49B H 0.698502 0.147814 0.518215 0.080 Uiso 1 1 calc R U . . .
H49C H 0.712311 0.233568 0.539730 0.080 Uiso 1 1 calc R U . . .
C50 C 0.5240(3) 0.2341(3) 0.4501(2) 0.0464(13) Uani 1 1 d . . . . .
H50A H 0.526199 0.256852 0.490027 0.070 Uiso 1 1 calc R U . . .
H50B H 0.497120 0.183226 0.449755 0.070 Uiso 1 1 calc R U . . .
H50C H 0.483322 0.264720 0.419108 0.070 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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -9.3530 9.8114 '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
_geom_angle_publ_flag
N1 Yb1 N3 140.62(11) . . ?
N1 Yb1 N4 105.10(11) . . ?
N1 Yb1 C31 89.05(11) . . ?
N2 Yb1 N1 73.85(11) . . ?
N2 Yb1 N3 70.72(11) . . ?
N2 Yb1 N4 109.11(11) . . ?
N2 Yb1 C31 94.88(12) . . ?
N3 Yb1 C31 110.37(11) . . ?
N4 Yb1 N3 71.70(11) . . ?
N4 Yb1 C31 154.64(12) . . ?
C33 Si1 C41 108.03(17) . . ?
C34 Si1 C33 46.13(16) . . ?
C34 Si1 C41 102.54(17) . . ?
C41 Si2 C42 116.8(2) . . ?
C41 Si2 C43 112.9(2) . . ?
C42 Si2 C43 102.4(3) . . ?
C44 Si2 C41 112.5(2) . . ?
C44 Si2 C42 104.8(3) . . ?
C44 Si2 C43 106.4(3) . . ?
C45 Si3 C41 116.2(2) . . ?
C45 Si3 C47 102.2(3) . . ?
C46 Si3 C41 113.3(2) . . ?
C46 Si3 C45 104.4(3) . . ?
C46 Si3 C47 106.3(2) . . ?
C47 Si3 C41 113.3(2) . . ?
C48 Si4 C41 111.8(2) . . ?
C49 Si4 C41 117.3(2) . . ?
C49 Si4 C48 105.4(2) . . ?
C50 Si4 C41 112.6(2) . . ?
C50 Si4 C48 106.5(2) . . ?
C50 Si4 C49 102.3(2) . . ?
C2 N1 Yb1 119.6(2) . . ?
C2 N1 C19 125.8(3) . . ?
C19 N1 Yb1 114.2(2) . . ?
C4 N2 Yb1 123.0(3) . . ?
C4 N2 C6 124.5(3) . . ?
C6 N2 Yb1 112.1(2) . . ?
C7 N3 Yb1 107.7(2) . . ?
C8 N3 Yb1 107.4(2) . . ?
C8 N3 C7 109.5(3) . . ?
C12 N3 Yb1 113.3(3) . . ?
C12 N3 C7 109.2(4) . . ?
C12 N3 C8 109.7(3) . . ?
C9 N4 Yb1 103.8(2) . . ?
C10 N4 Yb1 112.8(3) . . ?
C10 N4 C9 107.8(3) . . ?
C10 N4 C11 107.6(4) . . ?
C11 N4 Yb1 114.5(3) . . ?
C11 N4 C9 110.2(4) . . ?
C16 C1 C2 112.0(4) . . ?
C16 C1 C17 108.8(4) . . ?
C17 C1 C2 105.3(3) . . ?
C18 C1 C2 116.6(4) . . ?
C18 C1 C16 106.7(4) . . ?
C18 C1 C17 107.1(4) . . ?
N1 C2 C1 124.0(4) . . ?
N1 C2 C3 122.1(4) . . ?
C3 C2 C1 113.8(4) . . ?
C2 C3 H3 116.1 . . ?
C2 C3 C4 127.9(4) . . ?
C4 C3 H3 116.1 . . ?
N2 C4 C3 120.8(4) . . ?
N2 C4 C5 124.2(4) . . ?
C3 C4 C5 114.8(4) . . ?
C13 C5 C4 113.2(4) . . ?
C13 C5 C14 112.3(4) . . ?
C13 C5 C15 105.0(4) . . ?
C14 C5 C4 107.0(4) . . ?
C14 C5 C15 106.0(4) . . ?
C15 C5 C4 113.1(4) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
N2 C6 C7 109.8(4) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N3 C7 C6 112.1(4) . . ?
N3 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
N3 C8 C9 112.2(4) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N4 C9 C8 112.9(4) . . ?
N4 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 120.5(3) . . ?
C20 C19 C24 119.5(4) . . ?
C24 C19 N1 119.5(4) . . ?
C19 C20 C28 121.4(4) . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 C28 119.7(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(4) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C25 121.9(4) . . ?
C23 C24 C19 118.6(4) . . ?
C23 C24 C25 119.3(4) . . ?
C24 C25 H25 107.9 . . ?
C24 C25 C26 111.2(6) . . ?
C26 C25 H25 107.9 . . ?
C27 C25 C24 112.5(5) . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 109.1(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28 108.1 . . ?
C20 C28 C29 111.3(4) . . ?
C29 C28 H28 108.1 . . ?
C30 C28 C20 112.5(4) . . ?
C30 C28 H28 108.1 . . ?
C30 C28 C29 108.6(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Yb1 C31 H31 112.4 . . ?
C32 C31 Yb1 97.3(3) . . ?
C32 C31 H31 112.4 . . ?
C32 C31 C40 121.9(4) . . ?
C40 C31 Yb1 97.8(2) . . ?
C40 C31 H31 112.4 . . ?
C31 C32 H32 118.0 . . ?
C31 C32 C33 124.0(4) . . ?
C33 C32 H32 118.0 . . ?
Si1 C33 H33 117.2 . . ?
C32 C33 Si1 114.8(3) . . ?
C32 C33 H33 117.2 . . ?
C32 C33 C34 114.8(4) . . ?
C34 C33 Si1 65.5(2) . . ?
C34 C33 H33 117.2 . . ?
Si1 C34 H34 113.3 . . ?
C33 C34 Si1 68.4(2) . . ?
C33 C34 H34 113.3 . . ?
C35 C34 Si1 122.5(3) . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 H34 113.3 . . ?
C36 C35 C34 122.2(4) . . ?
C36 C35 C40 118.0(4) . . ?
C40 C35 C34 119.8(4) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.2(4) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(5) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.1(5) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 C31 119.0(4) . . ?
C39 C40 C31 122.1(4) . . ?
C39 C40 C35 118.7(4) . . ?
Si2 C41 Si1 116.8(2) . . ?
Si2 C41 Si3 110.6(2) . . ?
Si2 C41 Si4 110.8(2) . . ?
Si3 C41 Si1 107.1(2) . . ?
Si3 C41 Si4 108.7(2) . . ?
Si4 C41 Si1 102.27(19) . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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
Yb1 N1 2.432(3) . ?
Yb1 N2 2.403(3) . ?
Yb1 N3 2.613(3) . ?
Yb1 N4 2.590(3) . ?
Yb1 C31 2.759(4) . ?
Si1 C33 1.979(4) . ?
Si1 C34 1.937(4) . ?
Si1 C41 2.009(4) . ?
Si2 C41 1.886(4) . ?
Si2 C42 1.894(5) . ?
Si2 C43 1.898(5) . ?
Si2 C44 1.877(6) . ?
Si3 C41 1.903(4) . ?
Si3 C45 1.877(5) . ?
Si3 C46 1.866(5) . ?
Si3 C47 1.887(5) . ?
Si4 C41 1.904(4) . ?
Si4 C48 1.878(5) . ?
Si4 C49 1.876(5) . ?
Si4 C50 1.864(5) . ?
N1 C2 1.342(5) . ?
N1 C19 1.420(5) . ?
N2 C4 1.303(5) . ?
N2 C6 1.471(5) . ?
N3 C7 1.482(6) . ?
N3 C8 1.481(5) . ?
N3 C12 1.458(6) . ?
N4 C9 1.485(5) . ?
N4 C10 1.461(6) . ?
N4 C11 1.470(6) . ?
C1 C2 1.565(6) . ?
C1 C16 1.548(6) . ?
C1 C17 1.552(7) . ?
C1 C18 1.522(6) . ?
C2 C3 1.397(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(6) . ?
C4 C5 1.582(6) . ?
C5 C13 1.540(7) . ?
C5 C14 1.540(6) . ?
C5 C15 1.545(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.504(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.500(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
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 C20 1.409(6) . ?
C19 C24 1.412(6) . ?
C20 C21 1.392(6) . ?
C20 C28 1.525(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 C25 1.523(7) . ?
C25 H25 1.0000 . ?
C25 C26 1.529(10) . ?
C25 C27 1.509(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.540(6) . ?
C28 C30 1.505(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.348(6) . ?
C31 C40 1.456(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.453(6) . ?
C33 H33 1.0000 . ?
C33 C34 1.535(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.472(6) . ?
C35 C36 1.388(6) . ?
C35 C40 1.421(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 N1 C2 C1 -150.0(3) . . . . ?
Yb1 N1 C2 C3 26.4(5) . . . . ?
Yb1 N1 C19 C20 70.3(4) . . . . ?
Yb1 N1 C19 C24 -101.3(4) . . . . ?
Yb1 N2 C4 C3 -23.5(5) . . . . ?
Yb1 N2 C4 C5 162.2(3) . . . . ?
Yb1 N2 C6 C7 -51.7(4) . . . . ?
Yb1 N3 C7 C6 -36.0(4) . . . . ?
Yb1 N3 C8 C9 -38.7(4) . . . . ?
Yb1 N4 C9 C8 -53.7(4) . . . . ?
Yb1 C31 C32 C33 93.9(4) . . . . ?
Yb1 C31 C40 C35 -100.1(3) . . . . ?
Yb1 C31 C40 C39 86.0(4) . . . . ?
Si1 C33 C34 C35 116.3(4) . . . . ?
Si1 C34 C35 C36 -112.0(4) . . . . ?
Si1 C34 C35 C40 66.4(5) . . . . ?
N1 C2 C3 C4 27.4(7) . . . . ?
N1 C19 C20 C21 -165.6(4) . . . . ?
N1 C19 C20 C28 18.3(6) . . . . ?
N1 C19 C24 C23 166.8(4) . . . . ?
N1 C19 C24 C25 -16.6(7) . . . . ?
N2 C4 C5 C13 -48.7(6) . . . . ?
N2 C4 C5 C14 75.6(5) . . . . ?
N2 C4 C5 C15 -168.0(4) . . . . ?
N2 C6 C7 N3 59.9(5) . . . . ?
N3 C8 C9 N4 67.7(5) . . . . ?
C1 C2 C3 C4 -155.9(4) . . . . ?
C2 N1 C19 C20 -117.1(4) . . . . ?
C2 N1 C19 C24 71.3(5) . . . . ?
C2 C3 C4 N2 -29.9(7) . . . . ?
C2 C3 C4 C5 144.8(4) . . . . ?
C3 C4 C5 C13 136.7(4) . . . . ?
C3 C4 C5 C14 -99.0(4) . . . . ?
C3 C4 C5 C15 17.4(5) . . . . ?
C4 N2 C6 C7 120.3(4) . . . . ?
C6 N2 C4 C3 165.2(4) . . . . ?
C6 N2 C4 C5 -9.0(6) . . . . ?
C7 N3 C8 C9 -155.3(4) . . . . ?
C8 N3 C7 C6 80.5(4) . . . . ?
C10 N4 C9 C8 -173.6(4) . . . . ?
C11 N4 C9 C8 69.3(5) . . . . ?
C12 N3 C7 C6 -159.4(4) . . . . ?
C12 N3 C8 C9 84.9(4) . . . . ?
C16 C1 C2 N1 -140.5(4) . . . . ?
C16 C1 C2 C3 42.8(5) . . . . ?
C17 C1 C2 N1 101.4(5) . . . . ?
C17 C1 C2 C3 -75.3(5) . . . . ?
C18 C1 C2 N1 -17.2(6) . . . . ?
C18 C1 C2 C3 166.2(4) . . . . ?
C19 N1 C2 C1 37.8(6) . . . . ?
C19 N1 C2 C3 -145.8(4) . . . . ?
C19 C20 C21 C22 -2.7(6) . . . . ?
C19 C20 C28 C29 125.8(4) . . . . ?
C19 C20 C28 C30 -112.0(5) . . . . ?
C19 C24 C25 C26 -117.6(6) . . . . ?
C19 C24 C25 C27 119.5(5) . . . . ?
C20 C19 C24 C23 -4.9(6) . . . . ?
C20 C19 C24 C25 171.7(5) . . . . ?
C20 C21 C22 C23 -1.8(7) . . . . ?
C21 C20 C28 C29 -50.3(6) . . . . ?
C21 C20 C28 C30 71.9(5) . . . . ?
C21 C22 C23 C24 3.1(8) . . . . ?
C22 C23 C24 C19 0.3(7) . . . . ?
C22 C23 C24 C25 -176.3(5) . . . . ?
C23 C24 C25 C26 58.9(7) . . . . ?
C23 C24 C25 C27 -63.9(7) . . . . ?
C24 C19 C20 C21 6.0(6) . . . . ?
C24 C19 C20 C28 -170.1(4) . . . . ?
C28 C20 C21 C22 173.5(4) . . . . ?
C31 C32 C33 Si1 -69.7(5) . . . . ?
C31 C32 C33 C34 3.3(6) . . . . ?
C32 C31 C40 C35 3.7(6) . . . . ?
C32 C31 C40 C39 -170.3(4) . . . . ?
C32 C33 C34 Si1 -107.3(3) . . . . ?
C32 C33 C34 C35 9.0(5) . . . . ?
C33 C34 C35 C36 166.5(4) . . . . ?
C33 C34 C35 C40 -15.1(6) . . . . ?
C34 C35 C36 C37 176.4(4) . . . . ?
C34 C35 C40 C31 8.9(5) . . . . ?
C34 C35 C40 C39 -176.9(4) . . . . ?
C35 C36 C37 C38 0.5(7) . . . . ?
C36 C35 C40 C31 -172.6(4) . . . . ?
C36 C35 C40 C39 1.6(6) . . . . ?
C36 C37 C38 C39 1.5(7) . . . . ?
C37 C38 C39 C40 -1.9(7) . . . . ?
C38 C39 C40 C31 174.3(4) . . . . ?
C38 C39 C40 C35 0.3(6) . . . . ?
C40 C31 C32 C33 -10.0(6) . . . . ?
C40 C35 C36 C37 -2.1(6) . . . . ?
C42 Si2 C41 Si1 -57.7(3) . . . . ?
C42 Si2 C41 Si3 65.1(3) . . . . ?
C42 Si2 C41 Si4 -174.3(2) . . . . ?
C43 Si2 C41 Si1 -176.0(3) . . . . ?
C43 Si2 C41 Si3 -53.1(3) . . . . ?
C43 Si2 C41 Si4 67.5(3) . . . . ?
C44 Si2 C41 Si1 63.6(3) . . . . ?
C44 Si2 C41 Si3 -173.5(2) . . . . ?
C44 Si2 C41 Si4 -52.9(3) . . . . ?
