#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:13:18 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133343.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_7133343
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         'C44 H76 N4 Si4 Yb, C6 H14'
_chemical_formula_sum            'C50 H90 N4 Si4 Yb'
_chemical_formula_weight         1032.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0881(4)
_cell_length_b                   22.6537(4)
_cell_length_c                   26.9902(6)
_cell_measurement_reflns_used    19637
_cell_measurement_temperature    173.0(2)
_cell_measurement_theta_max      29.8760
_cell_measurement_theta_min      2.0850
_cell_volume                     11059.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -16.00   0.50   14.00    --    4.31 -10.00 -69.00  100
  2  ω      3.00  77.00   0.50   14.00    --    4.31  38.00-150.00  148
  3  ω    -17.00  34.00   0.50   14.00    --    4.31 -99.00  30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0048200000
_diffrn_orient_matrix_UB_12      -0.0199072000
_diffrn_orient_matrix_UB_13      -0.0200472000
_diffrn_orient_matrix_UB_21      -0.0015926000
_diffrn_orient_matrix_UB_22      0.0241084000
_diffrn_orient_matrix_UB_23      -0.0167247000
_diffrn_orient_matrix_UB_31      0.0388716000
_diffrn_orient_matrix_UB_32      -0.0015066000
_diffrn_orient_matrix_UB_33      -0.0031397000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            68006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.169
_diffrn_reflns_theta_min         1.950
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         14315
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+35.9259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9880
_reflns_number_total             14315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03009e2.cif
_cod_data_source_block           xc-2-83_auto
_cod_depositor_comments
'Adding full bibliography for 7133340--7133344.cif.'
_cod_database_code               7133343
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Yb Si'
_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   0.691
_shelx_estimated_absorpt_t_min   0.447
_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
 N2-C53 \\sim N2-C9
 with sigma of 0.02
 C53-C51 \\sim C9-C8
 with sigma of 0.02
 N2-C51 \\sim N2-C8
 with sigma of 0.04
 N3-C53 \\sim N3-C9
 with sigma of 0.04
 N2-C9 \\sim N2-C53
 with sigma of 0.02
 C8-C9 \\sim C51-C53
 with sigma of 0.02
 N3-C51 \\sim N3-C8
 with sigma of 0.02
 N4-C01M \\sim N4-C6
 with sigma of 0.02
 C01M-C7 \\sim C6-C52
 with sigma of 0.02
 N4-C7 \\sim N4-C52
 with sigma of 0.04
 N3-C01M \\sim N3-C6
 with sigma of 0.04
 N3-C7 \\sim N3-C52
 with sigma of 0.02
 C6-C52 \\sim C7-C01M
 with sigma of 0.02
 N4-C6 \\sim N4-C01M
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C51 \\sim C53: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C9 \\sim C8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C7 \\sim C01M: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C6 \\sim C52: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C51) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C01M) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C8)=Sof(H8A)=Sof(H8B)=1-FVAR(1)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C51)=Sof(H51A)=Sof(H51B)=FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C6)=Sof(H6A)=Sof(H6B)=1-FVAR(2)
 Sof(C01M)=Sof(H01A)=Sof(H01B)=Sof(C7)=Sof(H7A)=Sof(H7B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C27(H27), C19(H19), C22(H22)
5.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C49(H,HA), C51(H51A,H51B), C48(HE,HF), C47(HG,HH), C46(HI,HJ),
  C01M(H01A,H01B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B), C52(H52A,H52B),
 C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C3(H3), C15(H15), C30(H30), C33(H33), C31(H31), C16(H16), C17(H17),
 C32(H32)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C21(H21A,H21B,
 H21C), C42(H42A,H42B,H42C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C12(H12A,
 H12B,H12C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C11(H11A,H11B,H11C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C38(H38A,H38B,
 H38C), C5(H5A,H5B,H5C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C50(HB,HC,
 HD), C45(HK,HL,HM)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.733
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.60683(2) 0.37694(2) 0.28428(2) 0.02809(6) Uani 1 1 d . . . . .
Si1 Si 0.50556(6) 0.29808(5) 0.37556(4) 0.0270(2) Uani 1 1 d . . . . .
Si4 Si 0.56240(8) 0.27857(7) 0.48095(5) 0.0433(3) Uani 1 1 d . . . . .
Si3 Si 0.48791(8) 0.17365(6) 0.42630(5) 0.0420(3) Uani 1 1 d . . . . .
Si2 Si 0.39169(9) 0.27437(9) 0.46993(5) 0.0560(4) Uani 1 1 d . . . . .
N1 N 0.61858(19) 0.48281(14) 0.26881(13) 0.0273(8) Uani 1 1 d . . . . .
C18 C 0.7190(2) 0.55102(18) 0.29004(17) 0.0309(9) Uani 1 1 d . . . . .
C13 C 0.6484(2) 0.52682(18) 0.30105(16) 0.0282(9) Uani 1 1 d . . . . .
C25 C 0.4531(2) 0.3802(2) 0.27225(16) 0.0303(9) Uani 1 1 d . . . . .
H25 H 0.436523 0.412246 0.249343 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4215(2) 0.27970(18) 0.33349(15) 0.0267(9) Uani 1 1 d . . . . .
H28 H 0.385604 0.251630 0.348924 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4314(2) 0.38906(18) 0.31950(17) 0.0310(10) Uani 1 1 d . . . . .
H26 H 0.425275 0.428620 0.330431 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4284(2) 0.27295(18) 0.27963(15) 0.0261(8) Uani 1 1 d . . . . .
N4 N 0.6367(3) 0.38010(19) 0.19889(15) 0.0478(11) Uani 1 1 d D . . . .
C27 C 0.4169(2) 0.34245(18) 0.35439(16) 0.0281(9) Uani 1 1 d . . . . .
H27 H 0.378285 0.350088 0.380099 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6112(3) 0.54485(18) 0.34442(16) 0.0311(9) Uani 1 1 d . . . . .
C3 C 0.5652(3) 0.4680(2) 0.18716(17) 0.0369(11) Uani 1 1 d . . . . .
H3 H 0.526994 0.482974 0.166517 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4821(2) 0.2557(2) 0.43917(15) 0.0319(10) Uani 1 1 d . . . . .
C15 C 0.6462(3) 0.5842(2) 0.37666(18) 0.0402(11) Uani 1 1 d . . . . .
H15 H 0.622174 0.595322 0.406509 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4140(3) 0.2194(2) 0.25632(18) 0.0361(11) Uani 1 1 d . . . . .
H30 H 0.396654 0.187129 0.275587 0.043 Uiso 1 1 calc R U . . .
C1 C 0.5456(3) 0.5629(2) 0.22993(18) 0.0399(11) Uani 1 1 d . . . . .
H1A H 0.503347 0.563824 0.252627 0.060 Uiso 1 1 calc R U . . .
H1B H 0.529088 0.573244 0.196453 0.060 Uiso 1 1 calc R U . . .
H1C H 0.582888 0.591464 0.240970 0.060 Uiso 1 1 calc R U . . .
N2 N 0.7268(2) 0.36446(19) 0.33205(18) 0.0495(11) Uani 1 1 d D . . . .
C2 C 0.5791(3) 0.50132(18) 0.22954(16) 0.0304(9) Uani 1 1 d . . . . .
C19 C 0.7590(3) 0.5362(2) 0.24192(18) 0.0378(11) Uani 1 1 d . . . . .
H19 H 0.741256 0.496703 0.230509 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4496(2) 0.32124(19) 0.24952(16) 0.0279(9) Uani 1 1 d . . . . .
C22 C 0.5338(3) 0.5237(2) 0.35680(17) 0.0388(11) Uani 1 1 d . . . . .
H22 H 0.515072 0.500916 0.327651 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7400(3) 0.5814(3) 0.2016(2) 0.0507(14) Uani 1 1 d . . . . .
H20A H 0.687345 0.578397 0.193301 0.076 Uiso 1 1 calc R U . . .
H20B H 0.769651 0.573418 0.171955 0.076 Uiso 1 1 calc R U . . .
H20C H 0.750741 0.621269 0.213693 0.076 Uiso 1 1 calc R U . . .
N3 N 0.6718(3) 0.28083(19) 0.25634(19) 0.0561(13) Uani 1 1 d D . . . .
C33 C 0.4588(3) 0.3135(2) 0.19854(17) 0.0397(11) Uani 1 1 d . . . . .
H33 H 0.473017 0.345968 0.178375 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4242(3) 0.2117(2) 0.20574(19) 0.0465(13) Uani 1 1 d . . . . .
H31 H 0.415290 0.174297 0.190899 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5985(3) 0.4157(2) 0.16998(18) 0.0437(12) Uani 1 1 d . . . . .
C16 C 0.7149(3) 0.6070(2) 0.36608(19) 0.0435(12) Uani 1 1 d . . . . .
H16 H 0.737813 0.633818 0.388403 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7503(3) 0.5909(2) 0.32298(19) 0.0404(12) Uani 1 1 d . . . . .
H17 H 0.797235 0.607555 0.315587 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7848(3) 0.4024(3) 0.3123(3) 0.0612(17) Uani 1 1 d . . . . .
H10A H 0.789875 0.395559 0.276618 0.092 Uiso 1 1 calc R U . . .
H10B H 0.831689 0.393435 0.328841 0.092 Uiso 1 1 calc R U . . .
H10C H 0.771781 0.443840 0.318169 0.092 Uiso 1 1 calc R U . . .
C21 C 0.8430(3) 0.5330(2) 0.2477(2) 0.0492(13) Uani 1 1 d . . . . .
H21A H 0.862674 0.572740 0.253481 0.074 Uiso 1 1 calc R U . . .
H21B H 0.864830 0.516657 0.217456 0.074 Uiso 1 1 calc R U . . .
H21C H 0.855313 0.507612 0.275914 0.074 Uiso 1 1 calc R U . . .
C32 C 0.4473(3) 0.2585(3) 0.17735(19) 0.0499(14) Uani 1 1 d . . . . .
H32 H 0.455466 0.253159 0.142866 0.060 Uiso 1 1 calc R U . . .
C42 C 0.5542(4) 0.1544(2) 0.3752(2) 0.0591(16) Uani 1 1 d . . . . .
H42A H 0.535058 0.169314 0.343633 0.089 Uiso 1 1 calc R U . . .
H42B H 0.559667 0.111422 0.373342 0.089 Uiso 1 1 calc R U . . .
H42C H 0.602368 0.172422 0.382026 0.089 Uiso 1 1 calc R U . . .
C23 C 0.4801(3) 0.5751(3) 0.3657(2) 0.0534(14) Uani 1 1 d . . . . .
H23A H 0.430124 0.559649 0.370811 0.080 Uiso 1 1 calc R U . . .
H23B H 0.480418 0.601445 0.336916 0.080 Uiso 1 1 calc R U . . .
H23C H 0.495643 0.597177 0.395215 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5343(4) 0.4824(3) 0.4010(2) 0.0625(16) Uani 1 1 d . . . . .
H24A H 0.556289 0.502511 0.429537 0.094 Uiso 1 1 calc R U . . .
H24B H 0.563538 0.447175 0.393000 0.094 Uiso 1 1 calc R U . . .
H24C H 0.483552 0.470646 0.408942 0.094 Uiso 1 1 calc R U . . .
C12 C 0.6219(3) 0.2318(3) 0.2594(2) 0.0607(16) Uani 1 1 d . . . . .
H12A H 0.647099 0.195904 0.248229 0.091 Uiso 1 1 calc R U . . .
H12B H 0.578891 0.239288 0.238217 0.091 Uiso 1 1 calc R U . . .
H12C H 0.605657 0.226794 0.293750 0.091 Uiso 1 1 calc R U . . .
C44 C 0.5153(4) 0.1279(3) 0.4819(2) 0.0598(15) Uani 1 1 d . . . . .
H44A H 0.566433 0.136957 0.491113 0.090 Uiso 1 1 calc R U . . .
H44B H 0.511159 0.085853 0.473686 0.090 Uiso 1 1 calc R U . . .
H44C H 0.482434 0.137040 0.509732 0.090 Uiso 1 1 calc R U . . .
C43 C 0.3987(4) 0.1387(3) 0.4056(2) 0.072(2) Uani 1 1 d . . . . .
H43A H 0.361797 0.142288 0.432065 0.108 Uiso 1 1 calc R U . . .
H43B H 0.407115 0.096865 0.398304 0.108 Uiso 1 1 calc R U . . .
H43C H 0.380692 0.158727 0.375807 0.108 Uiso 1 1 calc R U . . .
C11 C 0.7142(4) 0.3801(3) 0.3836(2) 0.0692(19) Uani 1 1 d . . . . .
H11A H 0.699053 0.421540 0.385710 0.104 Uiso 1 1 calc R U . . .
H11B H 0.759897 0.374314 0.402496 0.104 Uiso 1 1 calc R U . . .
H11C H 0.675170 0.354937 0.397305 0.104 Uiso 1 1 calc R U . . .
C36 C 0.5544(4) 0.2587(3) 0.54858(19) 0.0657(18) Uani 1 1 d . . . . .
H36A H 0.515579 0.282599 0.563986 0.099 Uiso 1 1 calc R U . . .
H36B H 0.601653 0.266320 0.565171 0.099 Uiso 1 1 calc R U . . .
H36C H 0.541890 0.216751 0.551733 0.099 Uiso 1 1 calc R U . . .
C37 C 0.6517(3) 0.2443(3) 0.4598(2) 0.0669(19) Uani 1 1 d . . . . .
H37A H 0.651146 0.202001 0.467270 0.100 Uiso 1 1 calc R U . . .
H37B H 0.693087 0.263080 0.477145 0.100 Uiso 1 1 calc R U . . .
H37C H 0.657283 0.250091 0.424031 0.100 Uiso 1 1 calc R U . . .
C41 C 0.3913(4) 0.3524(4) 0.4929(2) 0.098(3) Uani 1 1 d . . . . .
H41A H 0.424259 0.355790 0.521608 0.147 Uiso 1 1 calc R U . . .
H41B H 0.341001 0.363483 0.502617 0.147 Uiso 1 1 calc R U . . .
H41C H 0.408549 0.378768 0.466536 0.147 Uiso 1 1 calc R U . . .
C38 C 0.5793(4) 0.3602(3) 0.4829(2) 0.070(2) Uani 1 1 d . . . . .
H38A H 0.575352 0.376465 0.449375 0.105 Uiso 1 1 calc R U . . .
H38B H 0.628908 0.367808 0.496008 0.105 Uiso 1 1 calc R U . . .
H38C H 0.542434 0.378932 0.504372 0.105 Uiso 1 1 calc R U . . .
C5 C 0.5866(4) 0.4020(3) 0.1147(2) 0.0679(19) Uani 1 1 d . . . . .
H5A H 0.634180 0.403164 0.097392 0.102 Uiso 1 1 calc R U . . .
H5B H 0.553277 0.431549 0.100279 0.102 Uiso 1 1 calc R U . . .
H5C H 0.564633 0.362704 0.111176 0.102 Uiso 1 1 calc R U . . .
C53 C 0.7381(6) 0.2994(4) 0.3326(4) 0.065(3) Uani 0.693(14) 1 d D U P A 1
H53A H 0.783914 0.290008 0.351006 0.078 Uiso 0.693(14) 1 calc R U P A 1
H53B H 0.696200 0.280366 0.350026 0.078 Uiso 0.693(14) 1 calc R U P A 1
C39 C 0.3707(4) 0.2256(4) 0.5256(2) 0.094(3) Uani 1 1 d . . . . .
H39A H 0.351369 0.187572 0.514175 0.141 Uiso 1 1 calc R U . . .
H39B H 0.333871 0.245004 0.546647 0.141 Uiso 1 1 calc R U . . .
H39C H 0.416159 0.219165 0.544624 0.141 Uiso 1 1 calc R U . . .
C49 C 0.1604(5) 0.4924(4) 0.5613(3) 0.085(2) Uani 1 1 d . . . . .
H H 0.151741 0.449303 0.559782 0.102 Uiso 1 1 calc R U . . .
HA H 0.205423 0.499132 0.581423 0.102 Uiso 1 1 calc R U . . .
C40 C 0.3046(3) 0.2667(3) 0.4324(2) 0.069(2) Uani 1 1 d . . . . .
H40A H 0.309681 0.288855 0.401419 0.104 Uiso 1 1 calc R U . . .
H40B H 0.262698 0.282219 0.451352 0.104 Uiso 1 1 calc R U . . .
H40C H 0.296053 0.224893 0.424876 0.104 Uiso 1 1 calc R U . . .
C51 C 0.7434(4) 0.2755(4) 0.2820(4) 0.062(3) Uani 0.693(14) 1 d D U P A 1
H51A H 0.758255 0.233461 0.283435 0.075 Uiso 0.693(14) 1 calc R U P A 1
H51B H 0.781764 0.297339 0.263311 0.075 Uiso 0.693(14) 1 calc R U P A 1
C50 C 0.0973(5) 0.5207(4) 0.5858(4) 0.114(3) Uani 1 1 d . . . . .
HB H 0.051409 0.508460 0.569475 0.171 Uiso 1 1 calc R U . . .
HC H 0.102416 0.563643 0.583682 0.171 Uiso 1 1 calc R U . . .
HD H 0.095921 0.508719 0.620717 0.171 Uiso 1 1 calc R U . . .
C48 C 0.1734(6) 0.5147(4) 0.5106(3) 0.104(3) Uani 1 1 d . . . . .
HE H 0.187658 0.556836 0.513035 0.125 Uiso 1 1 calc R U . . .
HF H 0.126041 0.512951 0.492327 0.125 Uiso 1 1 calc R U . . .
C47 C 0.2303(5) 0.4838(4) 0.4808(3) 0.096(3) Uani 1 1 d . . . . .
HG H 0.276686 0.483724 0.500277 0.115 Uiso 1 1 calc R U . . .
HH H 0.214511 0.442150 0.477401 0.115 Uiso 1 1 calc R U . . .
C46 C 0.2479(6) 0.5055(4) 0.4315(4) 0.117(3) Uani 1 1 d . . . . .
HI H 0.275029 0.543218 0.435191 0.140 Uiso 1 1 calc R U . . .
HJ H 0.200853 0.514467 0.414365 0.140 Uiso 1 1 calc R U . . .
C45 C 0.2913(5) 0.4672(4) 0.3994(4) 0.118(3) Uani 1 1 d . . . . .
HK H 0.293925 0.484470 0.366184 0.176 Uiso 1 1 calc R U . . .
HL H 0.267754 0.428295 0.397569 0.176 Uiso 1 1 calc R U . . .
HM H 0.341279 0.463063 0.412936 0.176 Uiso 1 1 calc R U . . .
C01M C 0.6606(6) 0.3244(5) 0.1750(4) 0.055(3) Uani 0.586(15) 1 d D U P A 2
H01A H 0.685179 0.332602 0.143002 0.066 Uiso 0.586(15) 1 calc R U P A 2
H01B H 0.617543 0.298374 0.168945 0.066 Uiso 0.586(15) 1 calc R U P A 2
C7 C 0.7139(6) 0.2956(4) 0.2107(4) 0.056(3) Uani 0.586(15) 1 d D U P A 2
H7A H 0.734949 0.259363 0.195843 0.067 Uiso 0.586(15) 1 calc R U P A 2
H7B H 0.754905 0.322948 0.218604 0.067 Uiso 0.586(15) 1 calc R U P A 2
C9 C 0.7660(8) 0.3056(6) 0.3209(6) 0.036(4) Uani 0.307(14) 1 d D U P A 2
H9A H 0.803500 0.311842 0.294709 0.044 Uiso 0.307(14) 1 calc R U P A 2
H9B H 0.791980 0.291828 0.351084 0.044 Uiso 0.307(14) 1 calc R U P A 2
C8 C 0.7138(9) 0.2603(6) 0.3048(6) 0.034(4) Uani 0.307(14) 1 d D U P A 2
H8A H 0.677576 0.252572 0.331501 0.041 Uiso 0.307(14) 1 calc R U P A 2
H8B H 0.740782 0.223073 0.298038 0.041 Uiso 0.307(14) 1 calc R U P A 2
C52 C 0.6697(9) 0.2786(5) 0.1971(4) 0.050(4) Uani 0.414(15) 1 d D U P A 1
H52A H 0.704147 0.247813 0.184972 0.060 Uiso 0.414(15) 1 calc R U P A 1
H52B H 0.619271 0.268347 0.185751 0.060 Uiso 0.414(15) 1 calc R U P A 1
C6 C 0.6917(9) 0.3376(5) 0.1766(5) 0.046(4) Uani 0.414(15) 1 d D U P A 1
H6A H 0.688602 0.337860 0.140023 0.055 Uiso 0.414(15) 1 calc R U P A 1
H6B H 0.742779 0.347922 0.186649 0.055 Uiso 0.414(15) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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 Si1 131.07(8) . . ?
N1 Yb1 C25 92.34(12) . . ?
N1 Yb1 N2 96.99(13) . . ?
N1 Yb1 N3 137.46(14) . . ?
C25 Yb1 Si1 65.26(9) . . ?
N4 Yb1 Si1 143.89(11) . . ?
N4 Yb1 N1 77.53(13) . . ?
N4 Yb1 C25 96.49(15) . . ?
N4 Yb1 N2 107.59(16) . . ?
N4 Yb1 N3 68.78(15) . . ?
N2 Yb1 Si1 91.87(10) . . ?
N2 Yb1 C25 155.52(14) . . ?
N2 Yb1 N3 70.49(16) . . ?
N3 Yb1 Si1 90.75(11) . . ?
N3 Yb1 C25 116.06(15) . . ?
C28 Si1 Yb1 96.08(13) . . ?
C28 Si1 C27 46.00(17) . . ?
C28 Si1 C35 103.36(18) . . ?
C27 Si1 Yb1 87.83(13) . . ?
C27 Si1 C35 108.55(18) . . ?
C35 Si1 Yb1 160.15(13) . . ?
C36 Si4 C35 116.6(3) . . ?
C37 Si4 C35 111.2(3) . . ?
C37 Si4 C36 105.1(3) . . ?
C38 Si4 C35 114.1(3) . . ?
C38 Si4 C36 102.8(3) . . ?
C38 Si4 C37 106.0(3) . . ?
C42 Si3 C35 113.5(2) . . ?
C42 Si3 C44 106.8(3) . . ?
C42 Si3 C43 103.4(3) . . ?
C44 Si3 C35 114.0(2) . . ?
C43 Si3 C35 114.8(3) . . ?
C43 Si3 C44 103.2(3) . . ?
C35 Si2 C39 113.0(3) . . ?
C41 Si2 C35 111.2(3) . . ?
C41 Si2 C39 106.6(4) . . ?
C41 Si2 C40 105.2(3) . . ?
C40 Si2 C35 118.0(2) . . ?
C40 Si2 C39 101.8(3) . . ?
C13 N1 Yb1 127.8(3) . . ?
C2 N1 Yb1 113.2(3) . . ?
C2 N1 C13 117.6(3) . . ?
C13 C18 C19 121.3(4) . . ?
C17 C18 C13 118.9(4) . . ?
C17 C18 C19 119.7(4) . . ?
C18 C13 N1 118.8(4) . . ?
C14 C13 N1 121.8(4) . . ?
C14 C13 C18 119.4(4) . . ?
Yb1 C25 H25 112.9 . . ?
C26 C25 Yb1 100.6(3) . . ?
C26 C25 H25 112.9 . . ?
C26 C25 C34 121.1(4) . . ?
C34 C25 Yb1 93.8(2) . . ?
C34 C25 H25 112.9 . . ?
Si1 C28 H28 113.7 . . ?
C29 C28 Si1 122.4(3) . . ?
C29 C28 H28 113.7 . . ?
C29 C28 C27 117.8(4) . . ?
C27 C28 Si1 68.2(2) . . ?
C27 C28 H28 113.7 . . ?
C25 C26 H26 117.9 . . ?
C25 C26 C27 124.2(4) . . ?
C27 C26 H26 117.9 . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 C34 117.7(4) . . ?
C34 C29 C28 120.7(4) . . ?
C4 N4 Yb1 118.3(3) . . ?
C4 N4 C01M 114.6(5) . . ?
C4 N4 C6 120.0(7) . . ?
C01M N4 Yb1 117.6(5) . . ?
C6 N4 Yb1 121.2(6) . . ?
Si1 C27 H27 117.0 . . ?
C28 C27 Si1 65.8(2) . . ?
C28 C27 H27 117.0 . . ?
C26 C27 Si1 114.5(3) . . ?
C26 C27 C28 115.5(4) . . ?
C26 C27 H27 117.0 . . ?
C13 C14 C22 122.1(4) . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 C22 118.9(4) . . ?
C2 C3 H3 114.8 . . ?
C2 C3 C4 130.5(5) . . ?
C4 C3 H3 114.8 . . ?
Si4 C35 Si1 102.3(2) . . ?
Si3 C35 Si1 107.5(2) . . ?
Si3 C35 Si4 109.4(2) . . ?
Si2 C35 Si1 116.9(2) . . ?
Si2 C35 Si4 109.8(2) . . ?
Si2 C35 Si3 110.5(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(5) . . ?
C31 C30 H30 119.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C10 N2 Yb1 111.3(3) . . ?
C10 N2 C53 119.4(6) . . ?
C10 N2 C9 96.3(7) . . ?
C11 N2 Yb1 108.9(4) . . ?
C11 N2 C10 108.6(5) . . ?
C11 N2 C53 104.7(6) . . ?
C11 N2 C9 118.0(8) . . ?
C53 N2 Yb1 103.4(5) . . ?
C9 N2 Yb1 113.0(6) . . ?
N1 C2 C3 125.0(4) . . ?
N1 C2 C1 119.5(4) . . ?
C3 C2 C1 115.5(4) . . ?
C18 C19 H19 107.9 . . ?
C18 C19 C20 110.6(4) . . ?
C18 C19 C21 113.3(4) . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C21 C19 C20 109.1(4) . . ?
C29 C34 C25 118.3(4) . . ?
C33 C34 C25 121.3(4) . . ?
C33 C34 C29 120.0(4) . . ?
C14 C22 H22 107.6 . . ?
C14 C22 C23 112.2(4) . . ?
C23 C22 H22 107.6 . . ?
C24 C22 C14 111.2(4) . . ?
C24 C22 H22 107.6 . . ?
C24 C22 C23 110.5(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 N3 Yb1 110.5(3) . . ?
C12 N3 C51 117.6(5) . . ?
C12 N3 C7 123.0(6) . . ?
C12 N3 C8 91.6(7) . . ?
C12 N3 C52 91.0(6) . . ?
C51 N3 Yb1 109.4(4) . . ?
C51 N3 C52 119.2(7) . . ?
C7 N3 Yb1 106.5(4) . . ?
C7 N3 C8 120.3(8) . . ?
C8 N3 Yb1 103.0(6) . . ?
C52 N3 Yb1 107.9(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33 120.0 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(5) . . ?
C32 C31 H31 120.3 . . ?
N4 C4 C3 123.0(4) . . ?
N4 C4 C5 121.6(5) . . ?
C3 C4 C5 115.4(5) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.6(5) . . ?
C16 C17 H17 119.2 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C53 H53A 109.4 . . ?
N2 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C51 C53 N2 111.3(7) . . ?
C51 C53 H53A 109.4 . . ?
C51 C53 H53B 109.4 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H C49 HA 107.8 . . ?
C50 C49 H 109.0 . . ?
C50 C49 HA 109.0 . . ?
C50 C49 C48 113.1(8) . . ?
C48 C49 H 109.0 . . ?
C48 C49 HA 109.0 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C51 H51A 109.6 . . ?
N3 C51 H51B 109.6 . . ?
C53 C51 N3 110.3(7) . . ?
C53 C51 H51A 109.6 . . ?
C53 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C49 C50 HB 109.5 . . ?
C49 C50 HC 109.5 . . ?
C49 C50 HD 109.5 . . ?
HB C50 HC 109.5 . . ?
HB C50 HD 109.5 . . ?
HC C50 HD 109.5 . . ?
C49 C48 HE 108.1 . . ?
C49 C48 HF 108.1 . . ?
C49 C48 C47 116.8(7) . . ?
HE C48 HF 107.3 . . ?
C47 C48 HE 108.1 . . ?
C47 C48 HF 108.1 . . ?
C48 C47 HG 107.5 . . ?
C48 C47 HH 107.5 . . ?
HG C47 HH 107.0 . . ?
C46 C47 C48 119.3(7) . . ?
C46 C47 HG 107.5 . . ?
C46 C47 HH 107.5 . . ?
C47 C46 HI 107.9 . . ?
C47 C46 HJ 107.9 . . ?
C47 C46 C45 117.4(8) . . ?
HI C46 HJ 107.2 . . ?
C45 C46 HI 107.9 . . ?
C45 C46 HJ 107.9 . . ?
C46 C45 HK 109.5 . . ?
C46 C45 HL 109.5 . . ?
C46 C45 HM 109.5 . . ?
HK C45 HL 109.5 . . ?
HK C45 HM 109.5 . . ?
HL C45 HM 109.5 . . ?
N4 C01M H01A 110.5 . . ?
N4 C01M H01B 110.5 . . ?
N4 C01M C7 106.1(8) . . ?
H01A C01M H01B 108.7 . . ?
C7 C01M H01A 110.5 . . ?
C7 C01M H01B 110.5 . . ?
N3 C7 C01M 107.4(8) . . ?
N3 C7 H7A 110.2 . . ?
N3 C7 H7B 110.2 . . ?
C01M C7 H7A 110.2 . . ?
C01M C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N2 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 N2 111.7(11) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
N3 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C9 C8 N3 110.5(12) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N3 C52 H52A 109.8 . . ?
N3 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C6 C52 N3 109.4(10) . . ?
C6 C52 H52A 109.8 . . ?
C6 C52 H52B 109.8 . . ?
N4 C6 H6A 110.9 . . ?
N4 C6 H6B 110.9 . . ?
C52 C6 N4 104.3(10) . . ?
C52 C6 H6A 110.9 . . ?
C52 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
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 Si1 3.5519(12) . ?
Yb1 N1 2.444(3) . ?
Yb1 C25 2.800(4) . ?
Yb1 N4 2.368(4) . ?
Yb1 N2 2.541(4) . ?
Yb1 N3 2.586(4) . ?
Si1 C28 1.942(4) . ?
Si1 C27 1.977(4) . ?
Si1 C35 2.013(4) . ?
Si4 C35 1.911(5) . ?
Si4 C36 1.886(5) . ?
Si4 C37 1.880(6) . ?
Si4 C38 1.875(6) . ?
Si3 C35 1.893(5) . ?
Si3 C42 1.878(6) . ?
Si3 C44 1.890(5) . ?
Si3 C43 1.882(6) . ?
Si2 C35 1.882(5) . ?
Si2 C41 1.874(8) . ?
Si2 C39 1.903(6) . ?
Si2 C40 1.881(6) . ?
N1 C13 1.429(5) . ?
N1 C2 1.345(5) . ?
C18 C13 1.421(6) . ?
C18 C19 1.524(6) . ?
C18 C17 1.389(6) . ?
C13 C14 1.411(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.349(6) . ?
C25 C34 1.471(6) . ?
C28 H28 1.0000 . ?
C28 C29 1.467(6) . ?
C28 C27 1.532(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.439(6) . ?
C29 C30 1.391(6) . ?
C29 C34 1.416(6) . ?
N4 C4 1.318(7) . ?
N4 C01M 1.481(10) . ?
N4 C6 1.509(11) . ?
C27 H27 1.0000 . ?
C14 C15 1.397(6) . ?
C14 C22 1.517(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(6) . ?
C3 C4 1.407(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.522(6) . ?
N2 C10 1.457(7) . ?
N2 C11 1.453(8) . ?
N2 C53 1.488(9) . ?
N2 C9 1.540(14) . ?
C19 H19 1.0000 . ?
C19 C20 1.533(7) . ?
C19 C21 1.530(7) . ?
C34 C33 1.397(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.535(7) . ?
C22 C24 1.516(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N3 C12 1.433(8) . ?
N3 C51 1.474(9) . ?
N3 C7 1.487(10) . ?
N3 C8 1.583(13) . ?
N3 C52 1.600(13) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(8) . ?
C4 C5 1.539(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(7) . ?
C17 H17 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C32 H32 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C51 1.472(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C49 H 0.9900 . ?
C49 HA 0.9900 . ?
C49 C50 1.467(11) . ?
C49 C48 1.477(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C50 HB 0.9800 . ?
C50 HC 0.9800 . ?
C50 HD 0.9800 . ?
C48 HE 0.9900 . ?
C48 HF 0.9900 . ?
C48 C47 1.483(11) . ?
C47 HG 0.9900 . ?
C47 HH 0.9900 . ?
C47 C46 1.454(11) . ?
C46 HI 0.9900 . ?
C46 HJ 0.9900 . ?
C46 C45 1.454(11) . ?
C45 HK 0.9800 . ?
C45 HL 0.9800 . ?
C45 HM 0.9800 . ?
C01M H01A 0.9900 . ?
C01M H01B 0.9900 . ?
C01M C7 1.510(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.461(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C6 1.502(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
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 C13 C18 106.6(4) . . . . ?
Yb1 N1 C13 C14 -70.7(5) . . . . ?
Yb1 N1 C2 C3 -32.7(6) . . . . ?
Yb1 N1 C2 C1 147.0(3) . . . . ?
Yb1 C25 C26 C27 -88.8(4) . . . . ?
Yb1 C25 C34 C29 99.9(3) . . . . ?
Yb1 C25 C34 C33 -87.2(4) . . . . ?
Yb1 N4 C4 C3 28.1(7) . . . . ?
Yb1 N4 C4 C5 -151.1(4) . . . . ?
Yb1 N4 C01M C7 -43.7(10) . . . . ?
Yb1 N4 C6 C52 46.2(14) . . . . ?
Yb1 N2 C53 C51 59.7(9) . . . . ?
Yb1 N2 C9 C8 -25.9(15) . . . . ?
Yb1 N3 C51 C53 35.0(8) . . . . ?
Yb1 N3 C7 C01M -52.8(9) . . . . ?
Yb1 N3 C8 C9 -59.5(13) . . . . ?
Yb1 N3 C52 C6 45.8(12) . . . . ?
Si1 C28 C29 C30 116.2(4) . . . . ?
Si1 C28 C29 C34 -64.1(5) . . . . ?
Si1 C28 C27 C26 106.8(3) . . . . ?
N1 C13 C14 C15 174.4(4) . . . . ?
N1 C13 C14 C22 -6.6(6) . . . . ?
C18 C13 C14 C15 -2.9(6) . . . . ?
C18 C13 C14 C22 176.1(4) . . . . ?
C13 N1 C2 C3 159.6(4) . . . . ?
C13 N1 C2 C1 -20.8(6) . . . . ?
C13 C18 C19 C20 91.5(5) . . . . ?
C13 C18 C19 C21 -145.6(4) . . . . ?
C13 C18 C17 C16 0.7(7) . . . . ?
C13 C14 C15 C16 2.3(7) . . . . ?
C13 C14 C22 C23 -125.1(5) . . . . ?
C13 C14 C22 C24 110.6(5) . . . . ?
C25 C26 C27 Si1 68.8(5) . . . . ?
C25 C26 C27 C28 -4.8(6) . . . . ?
C25 C34 C33 C32 -172.9(4) . . . . ?
C28 C29 C30 C31 -176.4(4) . . . . ?
C28 C29 C34 C25 -9.6(6) . . . . ?
C28 C29 C34 C33 177.4(4) . . . . ?
C26 C25 C34 C29 -4.9(6) . . . . ?
C26 C25 C34 C33 168.0(4) . . . . ?
C29 C28 C27 Si1 -116.2(4) . . . . ?
C29 C28 C27 C26 -9.4(5) . . . . ?
C29 C30 C31 C32 -1.8(7) . . . . ?
C29 C34 C33 C32 -0.1(7) . . . . ?
N4 C01M C7 N3 64.1(11) . . . . ?
C27 C28 C29 C30 -163.2(4) . . . . ?
C27 C28 C29 C34 16.5(6) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C15 C14 C22 C23 53.9(6) . . . . ?
C15 C14 C22 C24 -70.4(6) . . . . ?
C15 C16 C17 C18 -1.3(8) . . . . ?
C30 C29 C34 C25 170.1(4) . . . . ?
C30 C29 C34 C33 -2.9(6) . . . . ?
C30 C31 C32 C33 -1.5(8) . . . . ?
N2 C53 C51 N3 -67.7(11) . . . . ?
N2 C9 C8 N3 59.3(17) . . . . ?
C2 N1 C13 C18 -87.7(5) . . . . ?
C2 N1 C13 C14 95.0(5) . . . . ?
C2 C3 C4 N4 19.2(9) . . . . ?
C2 C3 C4 C5 -161.5(5) . . . . ?
C19 C18 C13 N1 7.0(6) . . . . ?
C19 C18 C13 C14 -175.7(4) . . . . ?
C19 C18 C17 C16 177.8(5) . . . . ?
C34 C25 C26 C27 12.3(6) . . . . ?
C34 C29 C30 C31 3.9(6) . . . . ?
C34 C33 C32 C31 2.4(7) . . . . ?
C22 C14 C15 C16 -176.7(5) . . . . ?
N3 C52 C6 N4 -57.9(15) . . . . ?
C4 N4 C01M C7 170.3(7) . . . . ?
C4 N4 C6 C52 -126.6(10) . . . . ?
C4 C3 C2 N1 -14.8(8) . . . . ?
C4 C3 C2 C1 165.6(5) . . . . ?
C17 C18 C13 N1 -175.9(4) . . . . ?
C17 C18 C13 C14 1.4(6) . . . . ?
C17 C18 C19 C20 -85.6(5) . . . . ?
C17 C18 C19 C21 37.3(6) . . . . ?
C10 N2 C53 C51 -64.6(10) . . . . ?
C10 N2 C9 C8 -142.3(13) . . . . ?
C42 Si3 C35 Si1 28.4(3) . . . . ?
C42 Si3 C35 Si4 -81.9(3) . . . . ?
C42 Si3 C35 Si2 157.0(3) . . . . ?
C12 N3 C51 C53 -92.0(8) . . . . ?
C12 N3 C7 C01M 76.0(9) . . . . ?
C12 N3 C8 C9 -170.9(12) . . . . ?
C12 N3 C52 C6 157.7(11) . . . . ?
C44 Si3 C35 Si1 151.0(3) . . . . ?
C44 Si3 C35 Si4 40.6(3) . . . . ?
C44 Si3 C35 Si2 -80.5(3) . . . . ?
C43 Si3 C35 Si1 -90.2(3) . . . . ?
C43 Si3 C35 Si4 159.4(3) . . . . ?
C43 Si3 C35 Si2 38.4(3) . . . . ?
C11 N2 C53 C51 173.7(7) . . . . ?
C11 N2 C9 C8 102.7(13) . . . . ?
C41 Si2 C35 Si1 -66.6(3) . . . . ?
C41 Si2 C35 Si4 49.3(3) . . . . ?
C41 Si2 C35 Si3 170.1(3) . . . . ?
C39 Si2 C35 Si1 173.6(4) . . . . ?
C39 Si2 C35 Si4 -70.5(4) . . . . ?
C39 Si2 C35 Si3 50.3(4) . . . . ?
C49 C48 C47 C46 -177.2(9) . . . . ?
C40 Si2 C35 Si1 55.1(4) . . . . ?
C40 Si2 C35 Si4 171.0(3) . . . . ?
C40 Si2 C35 Si3 -68.2(3) . . . . ?
C51 N3 C52 C6 -79.6(12) . . . . ?
C50 C49 C48 C47 -172.9(8) . . . . ?
C48 C47 C46 C45 -166.8(10) . . . . ?
C01M N4 C4 C3 173.9(7) . . . . ?
C01M N4 C4 C5 -5.3(9) . . . . ?
C7 N3 C8 C9 58.8(15) . . . . ?
C8 N3 C7 C01M -169.3(8) . . . . ?
C52 N3 C51 C53 159.7(8) . . . . ?
C6 N4 C4 C3 -158.9(8) . . . . ?
C6 N4 C4 C5 21.9(10) . . . . ?
