#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:54:10 +0100 (vie 04 de feb de 2022) $
#$Revision: 272718 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/11/7061159.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_7061159
loop_
_publ_author_name
'Guo, Liping'
'Guo, Changjia'
'Peng, Shuqi'
'Song, Renyuan'
_publ_section_title
;
 Synthesis, structure, and coordination chemistry of a neutral
 pyrrolyl-functionalized amidinate ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2465
_journal_page_last               2471
_journal_paper_doi               10.1039/D1NJ05548H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '1(C39 H56 N3 Si2 Yb)'
_chemical_formula_sum            'C39 H56 N3 Si2 Yb'
_chemical_formula_weight         796.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.4610(10)
_cell_angle_beta                 98.1800(10)
_cell_angle_gamma                97.8690(10)
_cell_formula_units_Z            4
_cell_length_a                   11.4008(10)
_cell_length_b                   18.4999(16)
_cell_length_c                   20.1152(18)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.27
_cell_volume                     4146.0(6)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_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)'
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47293
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         1.026
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.6392
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         18538
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0274P)²+3.3092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15000
_reflns_number_total             18538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05548h2.cif
_cod_data_source_block           complex8
_cod_depositor_comments
'Adding full bibliography for 7061153--7061161.cif.'
_cod_database_code               7061159
_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   0.639
_shelx_estimated_absorpt_t_min   0.592
_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
 Si2-C37 \\sim Si2-C38 \\sim Si2-C39 \\sim Si2-C37' \\sim Si2-C38' \\sim
Si2-C39'
 with sigma of 0.02
 Si4-C76 \\sim Si4-C77 \\sim Si4-C78 \\sim Si4-C76' \\sim Si4-C77' \\sim
Si4-C78'
 with sigma of 0.02
 C37-C38 \\sim C38-C39 \\sim C39-C37 \\sim C37'-C38' \\sim C38'-C39' \\sim
C39'-C37'
 with sigma of 0.02
 C76-C77 \\sim C77-C78 \\sim C78-C76 \\sim C76'-C77' \\sim C77'-C78' \\sim
C78'-C76'
 with sigma of 0.02
3. Rigid bond restraints
 Si2, C37, C38, C39, C37', C38', C39'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si4, C76, C77, C78, C76', C77', C78'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Si2 \\sim C37 \\sim C38 \\sim C39 \\sim C37' \\sim C38' \\sim C39': within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Si4 \\sim C76 \\sim C77 \\sim C78 \\sim C76' \\sim C77' \\sim C78': within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
5. Others
 Sof(C37')=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38')=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C39')=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C76')=Sof(H76D)=
 Sof(H76E)=Sof(H76F)=Sof(C77')=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78')=
 Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C65(H65), C68(H68)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C36(H36A,H36B), C71(H71A,H71B), C75(H75A,H75B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C41(H41), C42(H42),
  C47(H47), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C61(H61), C62(H62), C63(H63)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C37'(H37D,H37E,H37F), C38'(H38D,H38E,H38F), C39'(H39D,H39E,H39F),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C76'(H76D,H76E,H76F), C77'(H77D,H77E,H77F), C78'(H78D,
 H78E,H78F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1624(3) 0.42778(16) 0.29361(16) 0.0539(7) Uani 1 1 d . . . . .
C2 C 0.1570(4) 0.46976(17) 0.23982(17) 0.0628(9) Uani 1 1 d . . . . .
H2 H 0.220750 0.500862 0.228123 0.075 Uiso 1 1 calc R U . . .
C3 C 0.0393(4) 0.45802(18) 0.20529(17) 0.0645(9) Uani 1 1 d . . . . .
H3 H 0.011584 0.480121 0.166979 0.077 Uiso 1 1 calc R U . . .
C4 C -0.0280(3) 0.40827(17) 0.23779(17) 0.0577(8) Uani 1 1 d . . . . .
C5 C 0.2611(4) 0.4222(2) 0.34850(18) 0.0726(10) Uani 1 1 d . . . . .
H5A H 0.247658 0.447657 0.389123 0.109 Uiso 1 1 calc R U . . .
H5B H 0.335750 0.443767 0.336289 0.109 Uiso 1 1 calc R U . . .
H5C H 0.264021 0.371633 0.355726 0.109 Uiso 1 1 calc R U . . .
C6 C -0.1569(4) 0.3769(2) 0.2239(2) 0.0821(12) Uani 1 1 d . . . . .
H6A H -0.193364 0.394177 0.183025 0.123 Uiso 1 1 calc R U . . .
H6B H -0.195924 0.391907 0.260592 0.123 Uiso 1 1 calc R U . . .
H6C H -0.164747 0.324481 0.219144 0.123 Uiso 1 1 calc R U . . .
C7 C 0.0214(3) 0.33004(16) 0.33227(15) 0.0528(7) Uani 1 1 d . . . . .
C8 C 0.0087(4) 0.3426(2) 0.39901(18) 0.0763(11) Uani 1 1 d . . . . .
H8 H 0.011498 0.390098 0.417728 0.092 Uiso 1 1 calc R U . . .
C9 C -0.0081(5) 0.2844(2) 0.43758(19) 0.0890(14) Uani 1 1 d . . . . .
H9 H -0.018066 0.292108 0.482424 0.107 Uiso 1 1 calc R U . . .
C10 C -0.0101(4) 0.2151(2) 0.40960(19) 0.0784(12) Uani 1 1 d . . . . .
H10 H -0.020270 0.175972 0.436173 0.094 Uiso 1 1 calc R U . . .
C11 C 0.0025(3) 0.20147(18) 0.34289(16) 0.0580(8) Uani 1 1 d . . . . .
H11 H 0.001321 0.153642 0.325367 0.070 Uiso 1 1 calc R U . . .
C12 C 0.0172(3) 0.25922(15) 0.30156(14) 0.0454(6) Uani 1 1 d . . . . .
C13 C 0.0029(2) 0.20089(14) 0.18627(13) 0.0395(6) Uani 1 1 d . . . . .
C14 C -0.0733(3) 0.13084(15) 0.19474(14) 0.0453(6) Uani 1 1 d . . . . .
C15 C -0.1829(3) 0.13117(19) 0.21660(19) 0.0618(8) Uani 1 1 d . . . . .
H15 H -0.209192 0.175514 0.226184 0.074 Uiso 1 1 calc R U . . .
C16 C -0.2539(4) 0.0661(2) 0.2244(2) 0.0809(12) Uani 1 1 d . . . . .
H16 H -0.328119 0.066578 0.238332 0.097 Uiso 1 1 calc R U . . .
C17 C -0.2135(4) 0.0007(2) 0.2112(2) 0.0879(13) Uani 1 1 d . . . . .
H17 H -0.260642 -0.043088 0.216592 0.105 Uiso 1 1 calc R U . . .
C18 C -0.1049(5) -0.0006(2) 0.1904(2) 0.0830(12) Uani 1 1 d . . . . .
H18 H -0.077972 -0.045023 0.182332 0.100 Uiso 1 1 calc R U . . .
C19 C -0.0347(3) 0.06441(17) 0.18120(17) 0.0608(8) Uani 1 1 d . . . . .
H19 H 0.038301 0.063366 0.165918 0.073 Uiso 1 1 calc R U . . .
C20 C 0.0052(3) 0.17391(15) 0.06668(14) 0.0451(6) Uani 1 1 d . . . . .
C21 C -0.1131(3) 0.16944(19) 0.03370(15) 0.0552(8) Uani 1 1 d . . . . .
C22 C -0.1421(4) 0.1319(2) -0.03000(19) 0.0766(11) Uani 1 1 d . . . . .
H22 H -0.219950 0.128261 -0.052715 0.092 Uiso 1 1 calc R U . . .
C23 C -0.0593(4) 0.1002(3) -0.0600(2) 0.0865(13) Uani 1 1 d . . . . .
H23 H -0.081395 0.074886 -0.102298 0.104 Uiso 1 1 calc R U . . .
C24 C 0.0555(4) 0.1057(2) -0.02797(18) 0.0737(11) Uani 1 1 d . . . . .
H24 H 0.111010 0.083810 -0.048810 0.088 Uiso 1 1 calc R U . . .
C25 C 0.0916(3) 0.14328(17) 0.03524(15) 0.0511(7) Uani 1 1 d . . . . .
C26 C -0.2074(3) 0.2068(2) 0.06186(18) 0.0705(10) Uani 1 1 d . . . . .
H26 H -0.178071 0.221297 0.109650 0.085 Uiso 1 1 calc R U . . .
C27 C -0.3264(4) 0.1546(4) 0.0573(3) 0.121(2) Uani 1 1 d . . . . .
H27A H -0.356692 0.138964 0.010939 0.181 Uiso 1 1 calc R U . . .
H27B H -0.383569 0.179547 0.076546 0.181 Uiso 1 1 calc R U . . .
H27C H -0.312861 0.112637 0.081642 0.181 Uiso 1 1 calc R U . . .
C28 C -0.2259(5) 0.2758(3) 0.0271(3) 0.1104(18) Uani 1 1 d . . . . .
H28A H -0.150881 0.307687 0.031342 0.166 Uiso 1 1 calc R U . . .
H28B H -0.282119 0.300366 0.047804 0.166 Uiso 1 1 calc R U . . .
H28C H -0.256518 0.263144 -0.019692 0.166 Uiso 1 1 calc R U . . .
C29 C 0.2218(3) 0.15169(18) 0.06653(17) 0.0562(8) Uani 1 1 d . . . . .
H29 H 0.229553 0.176301 0.111804 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2675(5) 0.0796(3) 0.0733(3) 0.1160(19) Uani 1 1 d . . . . .
H30A H 0.270948 0.057405 0.029374 0.174 Uiso 1 1 calc R U . . .
H30B H 0.214505 0.047823 0.095535 0.174 Uiso 1 1 calc R U . . .
H30C H 0.346177 0.087532 0.099335 0.174 Uiso 1 1 calc R U . . .
C31 C 0.2991(4) 0.1990(3) 0.0264(2) 0.0921(14) Uani 1 1 d . . . . .
H31A H 0.380747 0.205891 0.048342 0.138 Uiso 1 1 calc R U . . .
H31B H 0.271770 0.245710 0.023282 0.138 Uiso 1 1 calc R U . . .
H31C H 0.294024 0.175611 -0.018060 0.138 Uiso 1 1 calc R U . . .
C32 C 0.3457(3) 0.3277(2) 0.19930(17) 0.0616(8) Uani 1 1 d . . . . .
H32A H 0.374131 0.320671 0.156484 0.074 Uiso 1 1 calc R U . . .
H32B H 0.381009 0.376829 0.217488 0.074 Uiso 1 1 calc R U . . .
C33 C 0.5303(4) 0.3204(3) 0.3263(2) 0.0957(15) Uani 1 1 d . . . . .
H33A H 0.586280 0.355330 0.309130 0.144 Uiso 1 1 calc R U . . .
H33B H 0.572896 0.287105 0.351520 0.144 Uiso 1 1 calc R U . . .
H33C H 0.486033 0.345520 0.355082 0.144 Uiso 1 1 calc R U . . .
C34 C 0.5180(5) 0.2127(4) 0.2083(3) 0.132(2) Uani 1 1 d . . . . .
H34A H 0.467294 0.179621 0.174123 0.197 Uiso 1 1 calc R U . . .
H34B H 0.561878 0.185331 0.239623 0.197 Uiso 1 1 calc R U . . .
H34C H 0.573047 0.244979 0.187826 0.197 Uiso 1 1 calc R U . . .
C35 C 0.3176(4) 0.2011(2) 0.2908(3) 0.0931(14) Uani 1 1 d . . . . .
H35A H 0.271119 0.227307 0.317361 0.140 Uiso 1 1 calc R U . . .
H35B H 0.361978 0.170819 0.318734 0.140 Uiso 1 1 calc R U . . .
H35C H 0.265175 0.171028 0.255070 0.140 Uiso 1 1 calc R U . . .
C36 C 0.1221(3) 0.37736(19) 0.06196(16) 0.0614(8) Uani 1 1 d . . . . .
H36A H 0.114797 0.334122 0.031027 0.074 Uiso 1 1 calc R U . . .
H36B H 0.044459 0.393909 0.055637 0.074 Uiso 1 1 calc R U . . .
C37 C 0.2021(10) 0.5410(4) 0.0648(4) 0.0833(8) Uani 0.471(5) 1 d D U P A 1
H37A H 0.119773 0.547622 0.053438 0.125 Uiso 0.471(5) 1 calc R U P A 1
H37B H 0.252201 0.577973 0.046113 0.125 Uiso 0.471(5) 1 calc R U P A 1
H37C H 0.223611 0.544931 0.112964 0.125 Uiso 0.471(5) 1 calc R U P A 1
C38 C 0.2072(9) 0.4490(5) -0.0633(3) 0.0833(8) Uani 0.471(5) 1 d D U P A 1
H38A H 0.242989 0.409805 -0.081715 0.125 Uiso 0.471(5) 1 calc R U P A 1
H38B H 0.246616 0.494961 -0.074414 0.125 Uiso 0.471(5) 1 calc R U P A 1
H38C H 0.123769 0.443173 -0.081825 0.125 Uiso 0.471(5) 1 calc R U P A 1
C39 C 0.3879(7) 0.4404(5) 0.0563(5) 0.0837(8) Uani 0.471(5) 1 d D U P A 1
H39A H 0.410047 0.455599 0.103449 0.126 Uiso 0.471(5) 1 calc R U P A 1
H39B H 0.435873 0.471459 0.030821 0.126 Uiso 0.471(5) 1 calc R U P A 1
H39C H 0.400996 0.390643 0.048306 0.126 Uiso 0.471(5) 1 calc R U P A 1
C37' C 0.2673(9) 0.5313(4) 0.0864(4) 0.0840(9) Uani 0.529(5) 1 d D U P A 2
H37D H 0.198448 0.544357 0.104043 0.126 Uiso 0.529(5) 1 calc R U P A 2
H37E H 0.299789 0.570389 0.061984 0.126 Uiso 0.529(5) 1 calc R U P A 2
H37F H 0.326762 0.523019 0.122848 0.126 Uiso 0.529(5) 1 calc R U P A 2
C38' C 0.1527(8) 0.4778(5) -0.0537(3) 0.0828(9) Uani 0.529(5) 1 d D U P A 2
H38D H 0.127769 0.436022 -0.085788 0.124 Uiso 0.529(5) 1 calc R U P A 2
H38E H 0.210358 0.511960 -0.070614 0.124 Uiso 0.529(5) 1 calc R U P A 2
H38F H 0.084481 0.500901 -0.046810 0.124 Uiso 0.529(5) 1 calc R U P A 2
C39' C 0.3601(7) 0.4100(4) 0.0141(4) 0.0837(8) Uani 0.529(5) 1 d D U P A 2
H39D H 0.397431 0.393560 0.055157 0.125 Uiso 0.529(5) 1 calc R U P A 2
H39E H 0.414609 0.447544 -0.001004 0.125 Uiso 0.529(5) 1 calc R U P A 2
H39F H 0.339406 0.369653 -0.019719 0.125 Uiso 0.529(5) 1 calc R U P A 2
C40 C 0.5135(4) 0.6796(2) 0.49885(17) 0.0704(10) Uani 1 1 d . . . . .
C41 C 0.5980(4) 0.7399(3) 0.52086(18) 0.0827(12) Uani 1 1 d . . . . .
H41 H 0.679657 0.739708 0.533335 0.099 Uiso 1 1 calc R U . . .
C42 C 0.5397(5) 0.8015(3) 0.52121(19) 0.0847(13) Uani 1 1 d . . . . .
H42 H 0.576268 0.849367 0.534194 0.102 Uiso 1 1 calc R U . . .
C43 C 0.4198(4) 0.7802(2) 0.49932(19) 0.0741(11) Uani 1 1 d . . . . .
C44 C 0.5223(5) 0.6003(2) 0.4923(2) 0.0906(14) Uani 1 1 d . . . . .
H44A H 0.487287 0.576646 0.527449 0.136 Uiso 1 1 calc R U . . .
H44B H 0.605038 0.593770 0.495840 0.136 Uiso 1 1 calc R U . . .
H44C H 0.480352 0.579080 0.449236 0.136 Uiso 1 1 calc R U . . .
C45 C 0.3171(5) 0.8225(2) 0.4915(3) 0.0993(16) Uani 1 1 d . . . . .
H45A H 0.267244 0.810463 0.525067 0.149 Uiso 1 1 calc R U . . .
H45B H 0.271094 0.810206 0.447460 0.149 Uiso 1 1 calc R U . . .
H45C H 0.346789 0.873917 0.496865 0.149 Uiso 1 1 calc R U . . .
C46 C 0.2966(3) 0.66182(17) 0.45163(17) 0.0598(8) Uani 1 1 d . . . . .
C47 C 0.2266(4) 0.6149(2) 0.4863(2) 0.0789(12) Uani 1 1 d . . . . .
H47 H 0.247712 0.612283 0.532425 0.095 Uiso 1 1 calc R U . . .
C48 C 0.1259(4) 0.5723(2) 0.4518(2) 0.0887(14) Uani 1 1 d . . . . .
H48 H 0.077571 0.541060 0.474661 0.106 Uiso 1 1 calc R U . . .
C49 C 0.0964(4) 0.5757(2) 0.3836(2) 0.0787(12) Uani 1 1 d . . . . .
H49 H 0.028277 0.546340 0.360596 0.094 Uiso 1 1 calc R U . . .
C50 C 0.1664(3) 0.62242(18) 0.34835(19) 0.0613(8) Uani 1 1 d . . . . .
H50 H 0.145553 0.623543 0.302057 0.074 Uiso 1 1 calc R U . . .
C51 C 0.2680(3) 0.66751(16) 0.38226(16) 0.0513(7) Uani 1 1 d . . . . .
C52 C 0.3319(2) 0.75075(15) 0.29843(14) 0.0409(6) Uani 1 1 d . . . . .
C53 C 0.2139(3) 0.74681(17) 0.25433(16) 0.0485(7) Uani 1 1 d . . . . .
C54 C 0.1158(3) 0.7670(2) 0.2803(2) 0.0682(10) Uani 1 1 d . . . . .
H54 H 0.122934 0.783262 0.325575 0.082 Uiso 1 1 calc R U . . .
C55 C 0.0072(3) 0.7627(3) 0.2386(3) 0.0910(14) Uani 1 1 d . . . . .
H55 H -0.058613 0.776650 0.255789 0.109 Uiso 1 1 calc R U . . .
C56 C -0.0038(4) 0.7382(3) 0.1726(3) 0.0984(16) Uani 1 1 d . . . . .
H56 H -0.076850 0.736142 0.144719 0.118 Uiso 1 1 calc R U . . .
C57 C 0.0916(4) 0.7165(3) 0.1469(2) 0.0955(15) Uani 1 1 d . . . . .
H57 H 0.082894 0.698336 0.102087 0.115 Uiso 1 1 calc R U . . .
C58 C 0.2010(3) 0.7217(2) 0.18781(18) 0.0700(10) Uani 1 1 d . . . . .
H58 H 0.266489 0.708143 0.170049 0.084 Uiso 1 1 calc R U . . .
C59 C 0.4349(2) 0.83986(15) 0.23501(14) 0.0416(6) Uani 1 1 d . . . . .
C60 C 0.3903(3) 0.90678(17) 0.24064(17) 0.0551(8) Uani 1 1 d . . . . .
C61 C 0.4036(4) 0.9539(2) 0.1896(2) 0.0698(10) Uani 1 1 d . . . . .
H61 H 0.374420 0.998359 0.192470 0.084 Uiso 1 1 calc R U . . .
C62 C 0.4580(3) 0.9370(2) 0.1358(2) 0.0710(10) Uani 1 1 d . . . . .
H62 H 0.463870 0.969010 0.102092 0.085 Uiso 1 1 calc R U . . .
C63 C 0.5038(3) 0.8725(2) 0.13171(17) 0.0610(8) Uani 1 1 d . . . . .
H63 H 0.542242 0.861402 0.095398 0.073 Uiso 1 1 calc R U . . .
C64 C 0.4939(2) 0.82306(16) 0.18102(14) 0.0458(6) Uani 1 1 d . . . . .
C65 C 0.3336(4) 0.9323(2) 0.2997(2) 0.0744(11) Uani 1 1 d . . . . .
H65 H 0.325517 0.892032 0.328993 0.089 Uiso 1 1 calc R U . . .
C66 C 0.4146(5) 0.9985(3) 0.3411(3) 0.1089(18) Uani 1 1 d . . . . .
H66A H 0.417701 1.040053 0.314784 0.163 Uiso 1 1 calc R U . . .
H66B H 0.493950 0.986620 0.352893 0.163 Uiso 1 1 calc R U . . .
H66C H 0.382405 1.009743 0.381457 0.163 Uiso 1 1 calc R U . . .
C67 C 0.2086(4) 0.9520(3) 0.2776(3) 0.1030(16) Uani 1 1 d . . . . .
H67A H 0.215543 0.996292 0.254898 0.154 Uiso 1 1 calc R U . . .
H67B H 0.170209 0.959205 0.316435 0.154 Uiso 1 1 calc R U . . .
H67C H 0.161733 0.913052 0.247497 0.154 Uiso 1 1 calc R U . . .
C68 C 0.5527(3) 0.75488(18) 0.17620(16) 0.0546(8) Uani 1 1 d . . . . .
H68 H 0.533948 0.725891 0.213546 0.065 Uiso 1 1 calc R U . . .
C69 C 0.5072(4) 0.7070(2) 0.1106(2) 0.0822(12) Uani 1 1 d . . . . .
H69A H 0.422557 0.691638 0.107340 0.123 Uiso 1 1 calc R U . . .
H69B H 0.547634 0.664799 0.110119 0.123 Uiso 1 1 calc R U . . .
H69C H 0.522914 0.734572 0.073050 0.123 Uiso 1 1 calc R U . . .
C70 C 0.6883(3) 0.7753(3) 0.1844(2) 0.0823(12) Uani 1 1 d . . . . .
H70A H 0.709154 0.803477 0.148115 0.124 Uiso 1 1 calc R U . . .
H70B H 0.724912 0.731607 0.183747 0.124 Uiso 1 1 calc R U . . .
H70C H 0.716397 0.803856 0.226551 0.124 Uiso 1 1 calc R U . . .
C71 C 0.6869(3) 0.68868(19) 0.35664(19) 0.0642(9) Uani 1 1 d . . . . .
H71A H 0.732865 0.717430 0.327809 0.077 Uiso 1 1 calc R U . . .
H71B H 0.741350 0.688003 0.398230 0.077 Uiso 1 1 calc R U . . .
C72 C 0.7209(5) 0.5292(3) 0.3800(3) 0.1171(19) Uani 1 1 d . . . . .
H72A H 0.788128 0.553425 0.411379 0.176 Uiso 1 1 calc R U . . .
H72B H 0.743957 0.487999 0.356324 0.176 Uiso 1 1 calc R U . . .
H72C H 0.656509 0.512537 0.403870 0.176 Uiso 1 1 calc R U . . .
C73 C 0.7601(7) 0.5853(3) 0.2480(3) 0.140(3) Uani 1 1 d . . . . .
H73A H 0.727429 0.609550 0.210272 0.210 Uiso 1 1 calc R U . . .
H73B H 0.757456 0.534332 0.234580 0.210 Uiso 1 1 calc R U . . .
H73C H 0.841676 0.607049 0.263132 0.210 Uiso 1 1 calc R U . . .
C74 C 0.5077(5) 0.5621(3) 0.2820(3) 0.127(2) Uani 1 1 d . . . . .
H74A H 0.459665 0.563226 0.317440 0.190 Uiso 1 1 calc R U . . .
H74B H 0.499595 0.512896 0.261899 0.190 Uiso 1 1 calc R U . . .
H74C H 0.481271 0.593467 0.248368 0.190 Uiso 1 1 calc R U . . .
C75 C 0.6560(4) 0.88155(19) 0.3896(2) 0.0746(11) Uani 1 1 d . . . . .
H75A H 0.656349 0.890432 0.342572 0.090 Uiso 1 1 calc R U . . .
H75B H 0.602260 0.912714 0.405567 0.090 Uiso 1 1 calc R U . . .
C76 C 0.9198(8) 0.8836(5) 0.3976(5) 0.0765(8) Uani 0.471(5) 1 d D U P A 1
H76A H 0.996246 0.904075 0.422879 0.115 Uiso 0.471(5) 1 calc R U P A 1
H76B H 0.918245 0.893642 0.351274 0.115 Uiso 0.471(5) 1 calc R U P A 1
H76C H 0.906823 0.831644 0.400770 0.115 Uiso 0.471(5) 1 calc R U P A 1
C77 C 0.8166(9) 0.9114(5) 0.5266(4) 0.0761(8) Uani 0.471(5) 1 d D U P A 1
H77A H 0.890158 0.938928 0.549618 0.114 Uiso 0.471(5) 1 calc R U P A 1
H77B H 0.815613 0.860523 0.533712 0.114 Uiso 0.471(5) 1 calc R U P A 1
H77C H 0.750171 0.928702 0.543696 0.114 Uiso 0.471(5) 1 calc R U P A 1
C78 C 0.8269(8) 1.0259(4) 0.4264(5) 0.0776(8) Uani 0.471(5) 1 d D U P A 1
H78A H 0.825045 1.049644 0.469962 0.116 Uiso 0.471(5) 1 calc R U P A 1
H78B H 0.764254 1.039039 0.394372 0.116 Uiso 0.471(5) 1 calc R U P A 1
H78C H 0.903059 1.040986 0.412584 0.116 Uiso 0.471(5) 1 calc R U P A 1
C76' C 0.9243(7) 0.8635(4) 0.4192(4) 0.0759(8) Uani 0.529(5) 1 d D U P A 2
H76D H 1.002059 0.890828 0.435078 0.114 Uiso 0.529(5) 1 calc R U P A 2
H76E H 0.918585 0.848265 0.372196 0.114 Uiso 0.529(5) 1 calc R U P A 2
H76F H 0.912434 0.821204 0.444157 0.114 Uiso 0.529(5) 1 calc R U P A 2
C77' C 0.8075(8) 0.9445(4) 0.5223(3) 0.0764(8) Uani 0.529(5) 1 d D U P A 2
H77D H 0.883066 0.972892 0.541177 0.115 Uiso 0.529(5) 1 calc R U P A 2
H77E H 0.797357 0.899573 0.543780 0.115 Uiso 0.529(5) 1 calc R U P A 2
H77F H 0.743885 0.971735 0.529328 0.115 Uiso 0.529(5) 1 calc R U P A 2
C78' C 0.8557(8) 1.0143(4) 0.3953(4) 0.0790(8) Uani 0.529(5) 1 d D U P A 2
H78D H 0.787145 1.037045 0.379789 0.119 Uiso 0.529(5) 1 calc R U P A 2
H78E H 0.897843 1.004999 0.358415 0.119 Uiso 0.529(5) 1 calc R U P A 2
H78F H 0.907834 1.046230 0.429863 0.119 Uiso 0.529(5) 1 calc R U P A 2
N1 N 0.0480(3) 0.39049(13) 0.29242(13) 0.0523(6) Uani 1 1 d . . . . .
N2 N 0.0357(2) 0.25639(12) 0.23444(11) 0.0430(5) Uani 1 1 d . . . . .
N3 N 0.0443(2) 0.21659(12) 0.12986(11) 0.0416(5) Uani 1 1 d . . . . .
N4 N 0.4043(3) 0.70488(16) 0.48632(13) 0.0644(8) Uani 1 1 d . . . . .
N5 N 0.3499(2) 0.71585(14) 0.35503(12) 0.0484(6) Uani 1 1 d . . . . .
N6 N 0.43097(19) 0.79069(12) 0.28712(11) 0.0414(5) Uani 1 1 d . . . . .
Si1 Si 0.42382(9) 0.26774(6) 0.25405(5) 0.0642(2) Uani 1 1 d . . . . .
Si2 Si 0.22306(12) 0.44727(6) 0.02935(6) 0.0780(3) Uani 1 1 d D U . . .
Si3 Si 0.67025(12) 0.59494(6) 0.31782(6) 0.0759(3) Uani 1 1 d . . . . .
Si4 Si 0.80412(10) 0.92375(6) 0.43120(6) 0.0733(3) Uani 1 1 d D U . . .
Yb1 Yb 0.14340(2) 0.33492(2) 0.17007(2) 0.04286(4) Uani 1 1 d . . . . .
Yb2 Yb 0.55209(2) 0.76385(2) 0.38600(2) 0.04553(4) Uani 1 1 d . . . . .
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
C2 C1 C5 131.4(3) . . ?
C2 C1 N1 106.6(3) . . ?
C2 C1 Yb1 70.48(18) . . ?
C5 C1 Yb1 118.1(2) . . ?
N1 C1 C5 121.8(3) . . ?
N1 C1 Yb1 80.95(16) . . ?
C1 C2 H2 125.7 . . ?
C1 C2 C3 108.6(3) . . ?
C1 C2 Yb1 81.67(18) . . ?
C3 C2 H2 125.7 . . ?
C3 C2 Yb1 77.24(19) . . ?
Yb1 C2 H2 108.3 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 Yb1 73.59(19) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 H3 125.9 . . ?
C4 C3 Yb1 82.61(19) . . ?
Yb1 C3 H3 110.5 . . ?
C3 C4 C6 131.3(4) . . ?
C3 C4 N1 106.7(3) . . ?
C3 C4 Yb1 70.03(19) . . ?
C6 C4 Yb1 118.5(2) . . ?
N1 C4 C6 122.0(3) . . ?
N1 C4 Yb1 78.53(17) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 122.4(3) . . ?
C8 C7 N1 120.3(3) . . ?
C12 C7 N1 117.2(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 116.4(3) . . ?
N2 C12 C7 115.0(3) . . ?
N2 C12 C11 128.4(3) . . ?
N2 C13 C14 124.2(2) . . ?
N3 C13 C14 124.1(2) . . ?
N3 C13 N2 111.7(2) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 C19 119.0(3) . . ?
C19 C14 C13 120.3(3) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.1(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C25 120.7(3) . . ?
C21 C20 N3 120.9(3) . . ?
C25 C20 N3 118.0(3) . . ?
C20 C21 C26 123.4(3) . . ?
C22 C21 C20 117.7(3) . . ?
C22 C21 C26 118.8(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C29 122.5(3) . . ?
C24 C25 C20 118.2(3) . . ?
C24 C25 C29 119.2(3) . . ?
C21 C26 H26 107.7 . . ?
C21 C26 C27 111.6(4) . . ?
C21 C26 C28 110.9(3) . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C27 111.2(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.9 . . ?
C30 C29 C25 112.9(3) . . ?
C30 C29 H29 107.9 . . ?
C30 C29 C31 109.3(4) . . ?
C31 C29 C25 110.7(3) . . ?
C31 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 105.6 . . ?
Si1 C32 H32A 104.4 . . ?
Si1 C32 H32B 104.4 . . ?
Si1 C32 Yb1 131.56(18) . . ?
Yb1 C32 H32A 104.4 . . ?
Yb1 C32 H32B 104.4 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H36A C36 H36B 106.0 . . ?
Si2 C36 H36A 105.4 . . ?
Si2 C36 H36B 105.4 . . ?
Si2 C36 Yb1 127.60(19) . . ?
Yb1 C36 H36A 105.4 . . ?
Yb1 C36 H36B 105.4 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H37D C37' H37E 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
Si2 C37' H37D 109.5 . . ?
Si2 C37' H37E 109.5 . . ?
Si2 C37' H37F 109.5 . . ?
H38D C38' H38E 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
Si2 C38' H38D 109.5 . . ?
Si2 C38' H38E 109.5 . . ?
Si2 C38' H38F 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
Si2 C39' H39D 109.5 . . ?
Si2 C39' H39E 109.5 . . ?
Si2 C39' H39F 109.5 . . ?
C41 C40 C44 131.9(4) . . ?
C41 C40 N4 106.5(4) . . ?
C41 C40 Yb2 71.2(2) . . ?
C44 C40 Yb2 118.3(2) . . ?
N4 C40 C44 121.5(4) . . ?
N4 C40 Yb2 79.99(19) . . ?
C40 C41 H41 125.9 . . ?
C40 C41 C42 108.1(4) . . ?
C40 C41 Yb2 80.7(2) . . ?
C42 C41 H41 125.9 . . ?
C42 C41 Yb2 76.7(2) . . ?
Yb2 C41 H41 109.5 . . ?
C41 C42 H42 125.5 . . ?
C41 C42 Yb2 74.2(2) . . ?
C43 C42 C41 109.0(4) . . ?
C43 C42 H42 125.5 . . ?
C43 C42 Yb2 81.7(2) . . ?
Yb2 C42 H42 111.0 . . ?
C42 C43 C45 131.6(4) . . ?
C42 C43 N4 106.3(4) . . ?
C42 C43 Yb2 70.8(2) . . ?
C45 C43 Yb2 118.7(3) . . ?
N4 C43 C45 122.0(4) . . ?
N4 C43 Yb2 78.16(19) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 122.2(4) . . ?
C47 C46 N4 120.0(3) . . ?
C51 C46 N4 117.8(3) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.2(4) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.1(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 117.3(3) . . ?
C50 C51 N5 127.9(3) . . ?
N5 C51 C46 114.8(3) . . ?
N5 C52 C53 124.6(2) . . ?
N6 C52 C53 123.5(3) . . ?
N6 C52 N5 111.9(2) . . ?
C54 C53 C52 120.6(3) . . ?
C58 C53 C52 120.1(3) . . ?
C58 C53 C54 119.3(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(4) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.7(4) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 120.6(4) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 N6 121.0(3) . . ?
C64 C59 C60 120.3(3) . . ?
C64 C59 N6 118.4(2) . . ?
C59 C60 C65 124.2(3) . . ?
C61 C60 C59 117.7(3) . . ?
C61 C60 C65 118.0(3) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 C60 122.3(3) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.5(3) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.2(3) . . ?
C64 C63 H63 119.4 . . ?
C59 C64 C68 122.1(3) . . ?
C63 C64 C59 118.9(3) . . ?
C63 C64 C68 118.9(3) . . ?
C60 C65 H65 107.9 . . ?
C60 C65 C66 110.8(4) . . ?
C60 C65 C67 112.2(4) . . ?
C66 C65 H65 107.9 . . ?
C67 C65 H65 107.9 . . ?
C67 C65 C66 109.8(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68 107.8 . . ?
C64 C68 C69 113.0(3) . . ?
C64 C68 C70 110.2(3) . . ?
C69 C68 H68 107.8 . . ?
C70 C68 H68 107.8 . . ?
C70 C68 C69 110.1(3) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 105.4 . . ?
Si3 C71 H71A 103.8 . . ?
Si3 C71 H71B 103.8 . . ?
Si3 C71 Yb2 133.66(19) . . ?
Yb2 C71 H71A 103.8 . . ?
Yb2 C71 H71B 103.8 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si3 C72 H72A 109.5 . . ?
Si3 C72 H72B 109.5 . . ?
Si3 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si3 C73 H73A 109.5 . . ?
Si3 C73 H73B 109.5 . . ?
Si3 C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si3 C74 H74A 109.5 . . ?
Si3 C74 H74B 109.5 . . ?
Si3 C74 H74C 109.5 . . ?
H75A C75 H75B 105.5 . . ?
Si4 C75 H75A 104.1 . . ?
Si4 C75 H75B 104.1 . . ?
Si4 C75 Yb2 132.46(19) . . ?
Yb2 C75 H75A 104.1 . . ?
Yb2 C75 H75B 104.1 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si4 C76 H76A 109.5 . . ?
Si4 C76 H76B 109.5 . . ?
Si4 C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si4 C77 H77A 109.5 . . ?
Si4 C77 H77B 109.5 . . ?
Si4 C77 H77C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si4 C78 H78A 109.5 . . ?
Si4 C78 H78B 109.5 . . ?
Si4 C78 H78C 109.5 . . ?
H76D C76' H76E 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
Si4 C76' H76D 109.5 . . ?
Si4 C76' H76E 109.5 . . ?
Si4 C76' H76F 109.5 . . ?
H77D C77' H77E 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
Si4 C77' H77D 109.5 . . ?
Si4 C77' H77E 109.5 . . ?
Si4 C77' H77F 109.5 . . ?
H78D C78' H78E 109.5 . . ?
H78D C78' H78F 109.5 . . ?
H78E C78' H78F 109.5 . . ?
Si4 C78' H78D 109.5 . . ?
Si4 C78' H78E 109.5 . . ?
Si4 C78' H78F 109.5 . . ?
C1 N1 C7 123.4(3) . . ?
C1 N1 Yb1 72.01(16) . . ?
C4 N1 C1 109.9(3) . . ?
C4 N1 C7 125.1(3) . . ?
C4 N1 Yb1 74.68(17) . . ?
C7 N1 Yb1 108.52(17) . . ?
C12 N2 Yb1 134.45(18) . . ?
C13 N2 C12 129.0(2) . . ?
C13 N2 Yb1 96.29(16) . . ?
C13 N3 C20 123.7(2) . . ?
C13 N3 Yb1 96.05(16) . . ?
C20 N3 Yb1 138.64(18) . . ?
C40 N4 C46 124.2(3) . . ?
C40 N4 Yb2 72.69(18) . . ?
C43 N4 C40 110.1(4) . . ?
C43 N4 C46 124.5(4) . . ?
C43 N4 Yb2 74.72(19) . . ?
C46 N4 Yb2 109.18(18) . . ?
C51 N5 Yb2 134.9(2) . . ?
C52 N5 C51 128.5(3) . . ?
C52 N5 Yb2 96.53(17) . . ?
C52 N6 C59 123.7(2) . . ?
C52 N6 Yb2 95.62(17) . . ?
C59 N6 Yb2 139.76(17) . . ?
C32 Si1 C33 112.6(2) . . ?
C32 Si1 C34 112.5(2) . . ?
C32 Si1 C35 112.19(18) . . ?
C34 Si1 C33 105.1(2) . . ?
C35 Si1 C33 107.3(2) . . ?
C35 Si1 C34 106.7(3) . . ?
C36 Si2 C37 109.3(3) . . ?
C36 Si2 C38 116.7(3) . . ?
C36 Si2 C39 113.2(3) . . ?
C36 Si2 C37' 113.4(3) . . ?
C36 Si2 C38' 112.2(3) . . ?
C36 Si2 C39' 109.6(3) . . ?
C37 Si2 C39 105.4(4) . . ?
C38 Si2 C37 107.3(4) . . ?
C38 Si2 C39 104.3(4) . . ?
C37' Si2 C38' 105.6(3) . . ?
C37' Si2 C39' 108.4(4) . . ?
C39' Si2 C38' 107.4(3) . . ?
C71 Si3 C72 112.2(2) . . ?
C71 Si3 C73 113.6(2) . . ?
C71 Si3 C74 110.0(2) . . ?
C72 Si3 C74 108.2(3) . . ?
C73 Si3 C72 105.2(3) . . ?
C73 Si3 C74 107.5(3) . . ?
C75 Si4 C77 109.0(3) . . ?
C75 Si4 C78 111.7(3) . . ?
C75 Si4 C76' 112.2(3) . . ?
C75 Si4 C77' 111.9(3) . . ?
C75 Si4 C78' 111.8(3) . . ?
C76 Si4 C75 111.3(3) . . ?
C76 Si4 C77 109.4(4) . . ?
C76 Si4 C78 110.8(4) . . ?
C78 Si4 C77 104.2(4) . . ?
C76' Si4 C78' 105.4(4) . . ?
C77' Si4 C76' 108.4(3) . . ?
C77' Si4 C78' 106.7(3) . . ?
C1 Yb1 C4 45.52(10) . . ?
C1 Yb1 N1 27.05(8) . . ?
C2 Yb1 C1 27.85(9) . . ?
C2 Yb1 C3 29.17(11) . . ?
C2 Yb1 C4 46.10(11) . . ?
C2 Yb1 N1 44.74(9) . . ?
C3 Yb1 C1 46.42(10) . . ?
C3 Yb1 C4 27.36(10) . . ?
C3 Yb1 N1 44.52(8) . . ?
C4 Yb1 N1 26.79(8) . . ?
C32 Yb1 C1 87.30(11) . . ?
C32 Yb1 C2 94.36(12) . . ?
C32 Yb1 C3 123.27(12) . . ?
C32 Yb1 C4 132.79(11) . . ?
C32 Yb1 C36 106.05(13) . . ?
C32 Yb1 N1 109.02(10) . . ?
C32 Yb1 N2 108.20(10) . . ?
C32 Yb1 N3 107.91(11) . . ?
C36 Yb1 C1 124.08(11) . . ?
C36 Yb1 C2 96.26(11) . . ?
C36 Yb1 C3 84.24(11) . . ?
C36 Yb1 C4 103.40(11) . . ?
C36 Yb1 N1 128.13(10) . . ?
C36 Yb1 N3 92.73(10) . . ?
N2 Yb1 C1 79.26(8) . . ?
N2 Yb1 C2 102.53(9) . . ?
N2 Yb1 C3 94.90(9) . . ?
N2 Yb1 C4 67.62(9) . . ?
N2 Yb1 C36 139.20(11) . . ?
N2 Yb1 N1 57.86(7) . . ?
N2 Yb1 N3 55.97(8) . . ?
N3 Yb1 C1 135.12(8) . . ?
N3 Yb1 C2 152.63(10) . . ?
N3 Yb1 C3 127.56(10) . . ?
N3 Yb1 C4 106.63(9) . . ?
N3 Yb1 N1 110.89(7) . . ?
C40 Yb2 C43 45.97(12) . . ?
C40 Yb2 N4 27.32(10) . . ?
C41 Yb2 C40 28.13(12) . . ?
C41 Yb2 C42 29.09(13) . . ?
C41 Yb2 C43 46.49(14) . . ?
C41 Yb2 N4 45.21(12) . . ?
C42 Yb2 C40 46.56(12) . . ?
C42 Yb2 C43 27.56(12) . . ?
C42 Yb2 N4 44.81(11) . . ?
C43 Yb2 N4 27.12(9) . . ?
C71 Yb2 C40 90.02(13) . . ?
C71 Yb2 C41 92.92(15) . . ?
C71 Yb2 C42 120.78(15) . . ?
C71 Yb2 C43 135.59(13) . . ?
C71 Yb2 C75 104.11(14) . . ?
C71 Yb2 N4 114.02(11) . . ?
C71 Yb2 N5 115.50(11) . . ?
C71 Yb2 N6 109.46(11) . . ?
C75 Yb2 C40 127.09(13) . . ?
C75 Yb2 C41 99.41(14) . . ?
C75 Yb2 C42 84.18(14) . . ?
C75 Yb2 C43 100.43(14) . . ?
C75 Yb2 N4 126.73(13) . . ?
C75 Yb2 N5 132.45(12) . . ?
C75 Yb2 N6 87.48(11) . . ?
N5 Yb2 C40 79.67(11) . . ?
N5 Yb2 C41 103.57(11) . . ?
N5 Yb2 C42 96.44(12) . . ?
N5 Yb2 C43 69.04(11) . . ?
N5 Yb2 N4 58.50(9) . . ?
N5 Yb2 N6 55.91(8) . . ?
N6 Yb2 C40 135.54(10) . . ?
N6 Yb2 C41 154.32(12) . . ?
N6 Yb2 C42 129.61(13) . . ?
N6 Yb2 C43 108.04(11) . . ?
N6 Yb2 N4 111.56(8) . . ?
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
C1 C2 1.369(4) . ?
C1 C5 1.479(5) . ?
C1 N1 1.386(4) . ?
C1 Yb1 2.899(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(5) . ?
C2 Yb1 2.761(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C3 Yb1 2.807(3) . ?
C4 C6 1.485(5) . ?
C4 N1 1.384(4) . ?
C4 Yb1 2.962(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.380(4) . ?
C7 C12 1.406(4) . ?
C7 N1 1.439(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(4) . ?
C12 N2 1.395(3) . ?
C13 C14 1.491(4) . ?
C13 N2 1.343(3) . ?
C13 N3 1.323(3) . ?
C14 C15 1.383(4) . ?
C14 C19 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(4) . ?
C20 C25 1.406(4) . ?
C20 N3 1.435(3) . ?
C21 C22 1.394(5) . ?
C21 C26 1.511(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(4) . ?
C25 C29 1.511(5) . ?
C26 H26 0.9800 . ?
C26 C27 1.542(6) . ?
C26 C28 1.518(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.504(5) . ?
C29 C31 1.508(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 Si1 1.837(4) . ?
C32 Yb1 2.322(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si1 1.880(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 Si1 1.871(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 Si1 1.867(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 Si2 1.827(4) . ?
C36 Yb1 2.348(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 Si2 1.894(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 Si2 1.849(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 Si2 1.905(8) . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C37' Si2 1.842(7) . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C38' Si2 1.901(6) . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C39' Si2 1.848(7) . ?
C40 C41 1.376(6) . ?
C40 C44 1.484(6) . ?
C40 N4 1.385(5) . ?
C40 Yb2 2.881(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(6) . ?
C41 Yb2 2.763(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(6) . ?
C42 Yb2 2.795(4) . ?
C43 C45 1.490(6) . ?
C43 N4 1.384(5) . ?
C43 Yb2 2.929(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.386(5) . ?
C46 C51 1.401(5) . ?
C46 N4 1.432(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.371(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.394(5) . ?
C51 N5 1.396(4) . ?
C52 C53 1.493(4) . ?
C52 N5 1.347(4) . ?
C52 N6 1.318(3) . ?
C53 C54 1.386(4) . ?
C53 C58 1.370(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.360(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.365(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.381(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.406(4) . ?
C59 C64 1.398(4) . ?
C59 N6 1.430(3) . ?
C60 C61 1.398(5) . ?
C60 C65 1.510(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.362(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.370(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.395(4) . ?
C64 C68 1.511(4) . ?
C65 H65 0.9800 . ?
C65 C66 1.548(6) . ?
C65 C67 1.531(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68 0.9800 . ?
C68 C69 1.527(5) . ?
C68 C70 1.524(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 Si3 1.832(4) . ?
C71 Yb2 2.322(4) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 Si3 1.884(5) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 Si3 1.867(5) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 Si3 1.893(5) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 Si4 1.822(4) . ?
C75 Yb2 2.324(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 Si4 1.791(8) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C77 Si4 1.933(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 Si4 1.881(7) . ?
C76' H76D 0.9600 . ?
C76' H76E 0.9600 . ?
C76' H76F 0.9600 . ?
C76' Si4 1.912(7) . ?
C77' H77D 0.9600 . ?
C77' H77E 0.9600 . ?
C77' H77F 0.9600 . ?
C77' Si4 1.843(7) . ?
C78' H78D 0.9600 . ?
C78' H78E 0.9600 . ?
C78' H78F 0.9600 . ?
C78' Si4 1.915(6) . ?
N1 Yb1 3.010(2) . ?
N2 Yb1 2.342(2) . ?
N3 Yb1 2.360(2) . ?
N4 Yb2 2.972(3) . ?
N5 Yb2 2.336(2) . ?
N6 Yb2 2.374(2) . ?
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
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 Yb1 -76.5(2) . . . . ?
C2 C1 N1 C4 0.8(3) . . . . ?
C2 C1 N1 C7 167.1(3) . . . . ?
C2 C1 N1 Yb1 66.4(2) . . . . ?
C2 C3 C4 C6 179.1(4) . . . . ?
C2 C3 C4 N1 0.8(4) . . . . ?
C2 C3 C4 Yb1 -70.0(2) . . . . ?
C3 C4 N1 C1 -1.0(3) . . . . ?
C3 C4 N1 C7 -167.0(3) . . . . ?
C3 C4 N1 Yb1 -64.9(2) . . . . ?
C5 C1 C2 C3 -175.9(3) . . . . ?
C5 C1 C2 Yb1 110.7(4) . . . . ?
C5 C1 N1 C4 176.9(3) . . . . ?
C5 C1 N1 C7 -16.8(4) . . . . ?
C5 C1 N1 Yb1 -117.5(3) . . . . ?
C6 C4 N1 C1 -179.5(3) . . . . ?
C6 C4 N1 C7 14.5(5) . . . . ?
C6 C4 N1 Yb1 116.6(3) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C7 C12 N2 C13 -157.7(3) . . . . ?
C7 C12 N2 Yb1 29.2(4) . . . . ?
C8 C7 C12 C11 -1.7(5) . . . . ?
C8 C7 C12 N2 -177.9(3) . . . . ?
C8 C7 N1 C1 81.5(4) . . . . ?
C8 C7 N1 C4 -114.2(4) . . . . ?
C8 C7 N1 Yb1 161.8(3) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C7 1.7(5) . . . . ?
C10 C11 C12 N2 177.3(4) . . . . ?
C11 C12 N2 C13 26.7(5) . . . . ?
C11 C12 N2 Yb1 -146.4(3) . . . . ?
C12 C7 C8 C9 0.3(7) . . . . ?
C12 C7 N1 C1 -94.4(4) . . . . ?
C12 C7 N1 C4 69.8(4) . . . . ?
C12 C7 N1 Yb1 -14.1(4) . . . . ?
C13 C14 C15 C16 179.9(3) . . . . ?
C13 C14 C19 C18 178.8(3) . . . . ?
C14 C13 N2 C12 6.2(5) . . . . ?
C14 C13 N2 Yb1 -178.8(2) . . . . ?
C14 C13 N3 C20 10.9(4) . . . . ?
C14 C13 N3 Yb1 178.8(2) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C15 C14 C19 C18 -0.8(5) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C17 C18 C19 C14 1.6(6) . . . . ?
C19 C14 C15 C16 -0.5(5) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C20 C21 C26 C27 -133.3(4) . . . . ?
C20 C21 C26 C28 102.2(4) . . . . ?
C20 C25 C29 C30 125.0(4) . . . . ?
C20 C25 C29 C31 -112.1(4) . . . . ?
C21 C20 C25 C24 -2.8(5) . . . . ?
C21 C20 C25 C29 175.3(3) . . . . ?
C21 C20 N3 C13 65.7(4) . . . . ?
C21 C20 N3 Yb1 -95.9(3) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C21 C26 C27 50.5(5) . . . . ?
C22 C21 C26 C28 -74.0(5) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C20 2.0(6) . . . . ?
C23 C24 C25 C29 -176.2(4) . . . . ?
C24 C25 C29 C30 -56.9(5) . . . . ?
C24 C25 C29 C31 66.0(4) . . . . ?
C25 C20 C21 C22 1.9(5) . . . . ?
C25 C20 C21 C26 -174.4(3) . . . . ?
C25 C20 N3 C13 -121.0(3) . . . . ?
C25 C20 N3 Yb1 77.4(4) . . . . ?
C26 C21 C22 C23 176.4(4) . . . . ?
C40 C41 C42 C43 -0.3(5) . . . . ?
C40 C41 C42 Yb2 -75.4(3) . . . . ?
C41 C40 N4 C43 0.8(4) . . . . ?
C41 C40 N4 C46 168.6(3) . . . . ?
C41 C40 N4 Yb2 66.8(2) . . . . ?
C41 C42 C43 C45 178.3(4) . . . . ?
C41 C42 C43 N4 0.8(4) . . . . ?
C41 C42 C43 Yb2 -70.0(3) . . . . ?
C42 C43 N4 C40 -1.0(4) . . . . ?
C42 C43 N4 C46 -168.7(3) . . . . ?
C42 C43 N4 Yb2 -65.7(3) . . . . ?
C44 C40 C41 C42 -175.9(4) . . . . ?
C44 C40 C41 Yb2 111.5(4) . . . . ?
C44 C40 N4 C43 177.0(3) . . . . ?
C44 C40 N4 C46 -15.3(5) . . . . ?
C44 C40 N4 Yb2 -117.1(3) . . . . ?
C45 C43 N4 C40 -178.8(4) . . . . ?
C45 C43 N4 C46 13.5(5) . . . . ?
C45 C43 N4 Yb2 116.5(4) . . . . ?
C46 C47 C48 C49 0.9(6) . . . . ?
C46 C51 N5 C52 -156.8(3) . . . . ?
C46 C51 N5 Yb2 23.2(4) . . . . ?
C47 C46 C51 C50 -1.5(5) . . . . ?
C47 C46 C51 N5 -178.3(3) . . . . ?
C47 C46 N4 C40 83.2(4) . . . . ?
C47 C46 N4 C43 -110.8(4) . . . . ?
C47 C46 N4 Yb2 164.9(3) . . . . ?
C47 C48 C49 C50 -0.6(7) . . . . ?
C48 C49 C50 C51 -0.8(6) . . . . ?
C49 C50 C51 C46 1.8(5) . . . . ?
C49 C50 C51 N5 178.1(3) . . . . ?
C50 C51 N5 C52 26.9(5) . . . . ?
C50 C51 N5 Yb2 -153.2(3) . . . . ?
C51 C46 C47 C48 0.1(6) . . . . ?
C51 C46 N4 C40 -94.9(4) . . . . ?
C51 C46 N4 C43 71.1(4) . . . . ?
C51 C46 N4 Yb2 -13.2(4) . . . . ?
C52 C53 C54 C55 -179.8(4) . . . . ?
C52 C53 C58 C57 178.7(4) . . . . ?
C53 C52 N5 C51 3.5(5) . . . . ?
C53 C52 N5 Yb2 -176.5(2) . . . . ?
C53 C52 N6 C59 5.8(4) . . . . ?
C53 C52 N6 Yb2 176.6(2) . . . . ?
C53 C54 C55 C56 0.7(7) . . . . ?
C54 C53 C58 C57 0.0(6) . . . . ?
C54 C55 C56 C57 0.9(8) . . . . ?
C55 C56 C57 C58 -2.1(8) . . . . ?
C56 C57 C58 C53 1.6(7) . . . . ?
C58 C53 C54 C55 -1.1(6) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C59 C60 C65 C66 111.3(4) . . . . ?
C59 C60 C65 C67 -125.6(4) . . . . ?
C59 C64 C68 C69 124.4(3) . . . . ?
C59 C64 C68 C70 -112.0(3) . . . . ?
C60 C59 C64 C63 -2.4(4) . . . . ?
C60 C59 C64 C68 174.6(3) . . . . ?
C60 C59 N6 C52 73.4(4) . . . . ?
C60 C59 N6 Yb2 -92.2(3) . . . . ?
C60 C61 C62 C63 -1.5(6) . . . . ?
C61 C60 C65 C66 -66.0(4) . . . . ?
C61 C60 C65 C67 57.1(5) . . . . ?
C61 C62 C63 C64 1.2(6) . . . . ?
C62 C63 C64 C59 0.7(5) . . . . ?
C62 C63 C64 C68 -176.3(3) . . . . ?
C63 C64 C68 C69 -58.7(4) . . . . ?
C63 C64 C68 C70 64.9(4) . . . . ?
C64 C59 C60 C61 2.1(4) . . . . ?
C64 C59 C60 C65 -175.2(3) . . . . ?
C64 C59 N6 C52 -112.3(3) . . . . ?
C64 C59 N6 Yb2 82.0(3) . . . . ?
C65 C60 C61 C62 177.3(4) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N1 C1 C2 Yb1 -73.7(2) . . . . ?
N1 C7 C8 C9 -175.3(4) . . . . ?
N1 C7 C12 C11 174.1(3) . . . . ?
N1 C7 C12 N2 -2.1(4) . . . . ?
N2 C13 C14 C15 53.2(4) . . . . ?
N2 C13 C14 C19 -126.4(3) . . . . ?
N2 C13 N3 C20 -167.8(2) . . . . ?
N2 C13 N3 Yb1 0.1(2) . . . . ?
N3 C13 C14 C15 -125.4(3) . . . . ?
N3 C13 C14 C19 55.1(4) . . . . ?
N3 C13 N2 C12 -175.1(3) . . . . ?
N3 C13 N2 Yb1 -0.1(2) . . . . ?
N3 C20 C21 C22 174.9(3) . . . . ?
N3 C20 C21 C26 -1.3(5) . . . . ?
N3 C20 C25 C24 -176.1(3) . . . . ?
N3 C20 C25 C29 2.0(4) . . . . ?
N4 C40 C41 C42 -0.3(4) . . . . ?
N4 C40 C41 Yb2 -73.0(2) . . . . ?
N4 C46 C47 C48 -177.9(4) . . . . ?
N4 C46 C51 C50 176.6(3) . . . . ?
N4 C46 C51 N5 -0.2(4) . . . . ?
N5 C52 C53 C54 57.2(4) . . . . ?
N5 C52 C53 C58 -121.5(4) . . . . ?
N5 C52 N6 C59 -172.6(2) . . . . ?
N5 C52 N6 Yb2 -1.9(2) . . . . ?
N6 C52 C53 C54 -121.0(3) . . . . ?
N6 C52 C53 C58 60.3(4) . . . . ?
N6 C52 N5 C51 -178.1(3) . . . . ?
N6 C52 N5 Yb2 1.9(2) . . . . ?
N6 C59 C60 C61 176.3(3) . . . . ?
N6 C59 C60 C65 -1.1(5) . . . . ?
N6 C59 C64 C63 -176.7(3) . . . . ?
N6 C59 C64 C68 0.3(4) . . . . ?
Yb1 C1 C2 C3 73.5(2) . . . . ?
Yb1 C1 N1 C4 -65.6(2) . . . . ?
Yb1 C1 N1 C7 100.7(2) . . . . ?
Yb1 C2 C3 C4 76.2(2) . . . . ?
Yb1 C3 C4 C6 -110.9(4) . . . . ?
Yb1 C3 C4 N1 70.8(2) . . . . ?
Yb1 C4 N1 C1 63.9(2) . . . . ?
Yb1 C4 N1 C7 -102.1(3) . . . . ?
Yb1 C32 Si1 C33 -120.4(3) . . . . ?
Yb1 C32 Si1 C34 121.1(3) . . . . ?
Yb1 C32 Si1 C35 0.8(3) . . . . ?
Yb1 C36 Si2 C37 -76.1(4) . . . . ?
Yb1 C36 Si2 C38 162.1(4) . . . . ?
Yb1 C36 Si2 C39 41.0(4) . . . . ?
Yb1 C36 Si2 C37' -48.1(4) . . . . ?
Yb1 C36 Si2 C38' -167.6(3) . . . . ?
Yb1 C36 Si2 C39' 73.2(4) . . . . ?
Yb2 C40 C41 C42 72.6(3) . . . . ?
Yb2 C40 N4 C43 -65.9(2) . . . . ?
Yb2 C40 N4 C46 101.8(3) . . . . ?
Yb2 C41 C42 C43 75.1(3) . . . . ?
Yb2 C42 C43 C45 -111.7(4) . . . . ?
Yb2 C42 C43 N4 70.8(2) . . . . ?
Yb2 C43 N4 C40 64.6(2) . . . . ?
Yb2 C43 N4 C46 -103.0(3) . . . . ?
Yb2 C71 Si3 C72 -108.0(3) . . . . ?
Yb2 C71 Si3 C73 132.9(3) . . . . ?
Yb2 C71 Si3 C74 12.4(4) . . . . ?
Yb2 C75 Si4 C76 65.0(5) . . . . ?
Yb2 C75 Si4 C77 -55.8(5) . . . . ?
Yb2 C75 Si4 C78 -170.5(4) . . . . ?
Yb2 C75 Si4 C76' 45.8(4) . . . . ?
Yb2 C75 Si4 C77' -76.3(4) . . . . ?
Yb2 C75 Si4 C78' 164.0(4) . . . . ?
