# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mj20008_0m
_database_code_depnum_ccdc_archive 'CCDC 2321897'
loop_
_audit_author_name
_audit_author_address
'Xu Cheng'
;South China University of Technology
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H82 N4 Si4 Yb'
_chemical_formula_sum            'C47 H82 N4 Si4 Yb'
_chemical_formula_weight         988.56
_chemical_melting_point          ?
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 -9.7556 10.2635 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'

_cell_length_a                   17.9657(8)
_cell_length_b                   22.4892(10)
_cell_length_c                   28.4392(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11490.4(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    169.98
_cell_measurement_theta_max      53.77
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    6.051
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1802 before and 0.0795 after correction. The Ratio of minimum to maximum transmission is 0.5386. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1526
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            107233
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.217
_diffrn_reflns_theta_min         2.703
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6275
_reflns_number_total             10961
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         10961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C28(H28), C29(H29), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C19(H19), C20(H20), C30(H30), C33(H33), C34(H34), C35(H35),
 C36(H36)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58390(2) 0.62302(2) 0.28779(2) 0.04308(16) Uani 1 1 d . . . . .
Si1 Si 0.47205(11) 0.70277(9) 0.37761(6) 0.0476(5) Uani 1 1 d . . . . .
Si2 Si 0.50628(16) 0.71292(12) 0.48231(8) 0.0829(8) Uani 1 1 d . . . . .
Si3 Si 0.34288(15) 0.73629(14) 0.45911(8) 0.0858(9) Uani 1 1 d . . . . .
Si4 Si 0.46267(18) 0.82584(11) 0.42625(8) 0.0852(8) Uani 1 1 d . . . . .
N1 N 0.6013(3) 0.5171(3) 0.27574(18) 0.0421(14) Uani 1 1 d . . . . .
N2 N 0.6350(3) 0.6157(2) 0.21092(17) 0.0462(15) Uani 1 1 d . . . . .
N3 N 0.6522(3) 0.7217(3) 0.26588(18) 0.0461(14) Uani 1 1 d . . . . .
N4 N 0.6964(3) 0.6357(3) 0.3412(2) 0.0507(15) Uani 1 1 d . . . . .
C1 C 0.5303(4) 0.4382(3) 0.2357(2) 0.0508(18) Uani 1 1 d . . . . .
H1A H 0.566439 0.408560 0.246514 0.076 Uiso 1 1 calc R U . . .
H1B H 0.515621 0.429098 0.203245 0.076 Uiso 1 1 calc R U . . .
H1C H 0.486268 0.437167 0.255989 0.076 Uiso 1 1 calc R U . . .
C2 C 0.5653(4) 0.4998(3) 0.2375(2) 0.0422(16) Uani 1 1 d . . . . .
C3 C 0.5560(4) 0.5335(3) 0.1961(2) 0.0485(18) Uani 1 1 d . . . . .
H3 H 0.515002 0.523135 0.176683 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6016(4) 0.5818(3) 0.1802(2) 0.0469(18) Uani 1 1 d . . . . .
C5 C 0.6126(5) 0.5872(4) 0.1256(2) 0.062(2) Uani 1 1 d . . . . .
C6 C 0.6934(4) 0.6588(3) 0.1997(2) 0.0541(19) Uani 1 1 d . . . . .
H6A H 0.703231 0.658546 0.165443 0.065 Uiso 1 1 calc R U . . .
H6B H 0.739950 0.647951 0.216176 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6686(4) 0.7205(3) 0.2149(2) 0.0549(19) Uani 1 1 d . . . . .
H7A H 0.708394 0.749611 0.207732 0.066 Uiso 1 1 calc R U . . .
H7B H 0.623588 0.732106 0.197060 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7198(4) 0.7269(3) 0.2940(2) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.733141 0.769381 0.297174 0.068 Uiso 1 1 calc R U . . .
H8B H 0.761169 0.706545 0.277557 0.068 Uiso 1 1 calc R U . . .
C9 C 0.7108(4) 0.7001(3) 0.3426(2) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.756635 0.707496 0.360977 0.073 Uiso 1 1 calc R U . . .
H9B H 0.669054 0.720090 0.358838 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7629(4) 0.6023(4) 0.3240(3) 0.066(2) Uani 1 1 d . . . . .
H10A H 0.754107 0.559456 0.327366 0.100 Uiso 1 1 calc R U . . .
H10B H 0.806640 0.613658 0.342468 0.100 Uiso 1 1 calc R U . . .
H10C H 0.771508 0.611706 0.290781 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6798(5) 0.6153(3) 0.3888(2) 0.068(2) Uani 1 1 d . . . . .
H11A H 0.636997 0.637319 0.401183 0.103 Uiso 1 1 calc R U . . .
H11B H 0.723135 0.622191 0.409085 0.103 Uiso 1 1 calc R U . . .
H11C H 0.668258 0.572729 0.388230 0.103 Uiso 1 1 calc R U . . .
C12 C 0.6020(5) 0.7728(4) 0.2746(3) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.590210 0.774973 0.308212 0.094 Uiso 1 1 calc R U . . .
H12B H 0.555943 0.767594 0.256599 0.094 Uiso 1 1 calc R U . . .
H12C H 0.626634 0.809635 0.264787 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5958(4) 0.6519(4) 0.1086(3) 0.074(2) Uani 1 1 d . . . . .
H13A H 0.542583 0.660271 0.112382 0.111 Uiso 1 1 calc R U . . .
H13B H 0.609515 0.655820 0.075418 0.111 Uiso 1 1 calc R U . . .
H13C H 0.624727 0.680182 0.127409 0.111 Uiso 1 1 calc R U . . .
C14 C 0.6902(4) 0.5653(4) 0.1133(2) 0.073(2) Uani 1 1 d . . . . .
H14A H 0.727065 0.587535 0.131661 0.109 Uiso 1 1 calc R U . . .
H14B H 0.699358 0.571472 0.079711 0.109 Uiso 1 1 calc R U . . .
H14C H 0.694150 0.522883 0.120691 0.109 Uiso 1 1 calc R U . . .
C15 C 0.5581(5) 0.5474(4) 0.0977(3) 0.089(3) Uani 1 1 d . . . . .
H15A H 0.565764 0.505755 0.106541 0.134 Uiso 1 1 calc R U . . .
H15B H 0.567195 0.552257 0.063956 0.134 Uiso 1 1 calc R U . . .
H15C H 0.506788 0.559047 0.104963 0.134 Uiso 1 1 calc R U . . .
C16 C 0.6317(4) 0.4724(3) 0.3067(2) 0.0435(17) Uani 1 1 d . . . . .
C17 C 0.5914(4) 0.4521(3) 0.3456(2) 0.0503(19) Uani 1 1 d . . . . .
C18 C 0.6245(5) 0.4118(3) 0.3759(2) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.598248 0.398769 0.402973 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6954(5) 0.3904(3) 0.3672(3) 0.062(2) Uani 1 1 d . . . . .
H19 H 0.717818 0.363293 0.388623 0.075 Uiso 1 1 calc R U . . .
C20 C 0.7335(4) 0.4082(3) 0.3277(3) 0.059(2) Uani 1 1 d . . . . .
H20 H 0.781176 0.391866 0.321300 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7029(4) 0.4499(3) 0.2970(2) 0.0482(17) Uani 1 1 d . . . . .
C22 C 0.7459(4) 0.4684(3) 0.2532(3) 0.0562(19) Uani 1 1 d . . . . .
H22 H 0.728047 0.508882 0.244049 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7310(5) 0.4270(4) 0.2121(3) 0.074(2) Uani 1 1 d . . . . .
H23A H 0.744970 0.386323 0.220722 0.110 Uiso 1 1 calc R U . . .
H23B H 0.760423 0.439766 0.184873 0.110 Uiso 1 1 calc R U . . .
H23C H 0.677951 0.428204 0.204072 0.110 Uiso 1 1 calc R U . . .
C24 C 0.8293(4) 0.4725(4) 0.2610(3) 0.076(3) Uani 1 1 d . . . . .
H24A H 0.839391 0.496734 0.288891 0.114 Uiso 1 1 calc R U . . .
H24B H 0.852754 0.490802 0.233454 0.114 Uiso 1 1 calc R U . . .
H24C H 0.849711 0.432468 0.265624 0.114 Uiso 1 1 calc R U . . .
C25 C 0.5108(4) 0.4704(3) 0.3550(2) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.494296 0.495445 0.327835 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4580(5) 0.4176(4) 0.3581(3) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.463210 0.393008 0.329798 0.112 Uiso 1 1 calc R U . . .
H26B H 0.406659 0.431924 0.360510 0.112 Uiso 1 1 calc R U . . .
H26C H 0.470232 0.393788 0.385891 0.112 Uiso 1 1 calc R U . . .
C27 C 0.5062(4) 0.5094(4) 0.3996(3) 0.076(2) Uani 1 1 d . . . . .
H27A H 0.517700 0.485132 0.427256 0.114 Uiso 1 1 calc R U . . .
H27B H 0.455819 0.525679 0.402553 0.114 Uiso 1 1 calc R U . . .
H27C H 0.542094 0.542037 0.397187 0.114 Uiso 1 1 calc R U . . .
C28 C 0.3940(3) 0.7211(3) 0.3335(2) 0.0406(16) Uani 1 1 d . . . . .
H28 H 0.356758 0.750472 0.345515 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3852(4) 0.6583(3) 0.3544(2) 0.0440(16) Uani 1 1 d . . . . .
H29 H 0.343230 0.652178 0.377026 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4024(3) 0.6097(3) 0.3234(2) 0.0425(17) Uani 1 1 d . . . . .
H30 H 0.393340 0.570508 0.334477 0.051 Uiso 1 1 calc R U . . .
C31 C 0.4309(4) 0.6158(3) 0.2790(2) 0.0426(18) Uani 1 1 d . . . . .
H31 H 0.414761 0.583308 0.257270 0.051 Uiso 1 1 calc R U . . .
C32 C 0.4303(3) 0.6750(3) 0.2564(2) 0.0403(16) Uani 1 1 d . . . . .
C33 C 0.4459(4) 0.6805(4) 0.2085(2) 0.0515(19) Uani 1 1 d . . . . .
H33 H 0.461715 0.646558 0.191330 0.062 Uiso 1 1 calc R U . . .
C34 C 0.4390(4) 0.7343(4) 0.1855(2) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.451385 0.737813 0.153140 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4135(4) 0.7829(4) 0.2104(2) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.407080 0.819914 0.194772 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3974(4) 0.7786(3) 0.2579(2) 0.0492(18) Uani 1 1 d . . . . .
H36 H 0.379717 0.812431 0.274462 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4069(4) 0.7246(3) 0.2816(2) 0.0427(17) Uani 1 1 d . . . . .
C38 C 0.4420(4) 0.7459(3) 0.4362(2) 0.0484(18) Uani 1 1 d . . . . .
C39 C 0.5112(7) 0.6310(4) 0.4806(3) 0.101(4) Uani 1 1 d . . . . .
H39A H 0.485146 0.614593 0.507996 0.152 Uiso 1 1 calc R U . . .
H39B H 0.563378 0.618443 0.481259 0.152 Uiso 1 1 calc R U . . .
H39C H 0.487554 0.616524 0.451765 0.152 Uiso 1 1 calc R U . . .
C40 C 0.4828(6) 0.7297(4) 0.5458(2) 0.089(3) Uani 1 1 d . . . . .
H40A H 0.479913 0.772838 0.550299 0.134 Uiso 1 1 calc R U . . .
H40B H 0.521536 0.713262 0.566288 0.134 Uiso 1 1 calc R U . . .
H40C H 0.434728 0.711667 0.553731 0.134 Uiso 1 1 calc R U . . .
C41 C 0.6064(5) 0.7420(5) 0.4720(3) 0.117(4) Uani 1 1 d . . . . .
H41A H 0.623273 0.730136 0.440643 0.175 Uiso 1 1 calc R U . . .
H41B H 0.639751 0.725105 0.495800 0.175 Uiso 1 1 calc R U . . .
H41C H 0.606794 0.785461 0.474468 0.175 Uiso 1 1 calc R U . . .
C42 C 0.3250(6) 0.6589(5) 0.4828(3) 0.118(4) Uani 1 1 d . . . . .
H42A H 0.339174 0.629351 0.459124 0.177 Uiso 1 1 calc R U . . .
H42B H 0.271983 0.654520 0.490248 0.177 Uiso 1 1 calc R U . . .
H42C H 0.354502 0.652701 0.511391 0.177 Uiso 1 1 calc R U . . .
C43 C 0.3201(5) 0.7898(5) 0.5080(3) 0.111(4) Uani 1 1 d . . . . .
H43A H 0.361490 0.791119 0.530373 0.166 Uiso 1 1 calc R U . . .
H43B H 0.274830 0.776657 0.524145 0.166 Uiso 1 1 calc R U . . .
H43C H 0.312054 0.829594 0.494798 0.166 Uiso 1 1 calc R U . . .
C44 C 0.2639(4) 0.7501(4) 0.4167(3) 0.087(3) Uani 1 1 d . . . . .
H44A H 0.271758 0.788169 0.400678 0.131 Uiso 1 1 calc R U . . .
H44B H 0.216789 0.751319 0.434018 0.131 Uiso 1 1 calc R U . . .
H44C H 0.262268 0.718009 0.393432 0.131 Uiso 1 1 calc R U . . .
C45 C 0.3770(8) 0.8664(4) 0.3969(4) 0.124(4) Uani 1 1 d . . . . .
H45A H 0.369210 0.850569 0.365144 0.187 Uiso 1 1 calc R U . . .
H45B H 0.386944 0.909157 0.395054 0.187 Uiso 1 1 calc R U . . .
H45C H 0.332275 0.859516 0.415860 0.187 Uiso 1 1 calc R U . . .
C46 C 0.4821(5) 0.8711(3) 0.4807(3) 0.073(3) Uani 1 1 d . . . . .
H46A H 0.443411 0.863438 0.504174 0.109 Uiso 1 1 calc R U . . .
H46B H 0.482323 0.913469 0.472598 0.109 Uiso 1 1 calc R U . . .
H46C H 0.530770 0.859940 0.493527 0.109 Uiso 1 1 calc R U . . .
C47 C 0.5396(6) 0.8410(5) 0.3848(3) 0.114(4) Uani 1 1 d . . . . .
H47A H 0.584377 0.819746 0.395152 0.171 Uiso 1 1 calc R U . . .
H47B H 0.549723 0.883791 0.384090 0.171 Uiso 1 1 calc R U . . .
H47C H 0.525590 0.827424 0.353313 0.171 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.428(6) . ?
Yb1 N2 2.376(5) . ?
Yb1 N3 2.610(5) . ?
Yb1 N4 2.545(5) . ?
Yb1 C2 3.136(7) . ?
Yb1 C31 2.764(7) . ?
Yb1 C32 3.126(6) . ?
Si1 C28 1.926(6) . ?
Si1 C29 1.968(7) . ?
Si1 C38 2.001(7) . ?
Si2 C38 1.898(7) . ?
Si2 C39 1.844(9) . ?
Si2 C40 1.893(7) . ?
Si2 C41 1.936(10) . ?
Si3 C38 1.909(7) . ?
Si3 C42 1.895(10) . ?
Si3 C43 1.884(9) . ?
Si3 C44 1.887(8) . ?
Si4 C38 1.857(7) . ?
Si4 C45 1.974(11) . ?
Si4 C46 1.885(7) . ?
Si4 C47 1.848(9) . ?
N1 C2 1.323(8) . ?
N1 C16 1.444(8) . ?
N2 C4 1.306(8) . ?
N2 C6 1.464(9) . ?
N3 C7 1.480(8) . ?
N3 C8 1.460(8) . ?
N3 C12 1.482(9) . ?
N4 C9 1.471(9) . ?
N4 C10 1.494(10) . ?
N4 C11 1.461(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.523(9) . ?
C2 C3 1.411(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.434(10) . ?
C4 C5 1.569(9) . ?
C5 C13 1.562(12) . ?
C5 C14 1.519(10) . ?
C5 C15 1.545(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.519(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(9) . ?
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 C17 1.399(9) . ?
C16 C21 1.404(9) . ?
C17 C18 1.382(9) . ?
C17 C25 1.529(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(9) . ?
C21 C22 1.523(9) . ?
C22 H22 1.0000 . ?
C22 C23 1.520(10) . ?
C22 C24 1.518(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.523(11) . ?
C25 C27 1.543(10) . ?
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(9) . ?
C28 C37 1.496(8) . ?
C29 H29 1.0000 . ?
C29 C30 1.439(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(9) . ?
C31 H31 1.0000 . ?
C31 C32 1.477(9) . ?
C32 C33 1.398(8) . ?
C32 C37 1.391(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.400(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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 . ?

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 137.71(18) . . ?
N1 Yb1 N4 95.26(18) . . ?
N1 Yb1 C2 23.37(16) . . ?
N1 Yb1 C31 93.32(19) . . ?
N1 Yb1 C32 116.13(17) . . ?
N2 Yb1 N1 75.67(18) . . ?
N2 Yb1 N3 69.98(18) . . ?
N2 Yb1 N4 104.50(19) . . ?
N2 Yb1 C2 63.95(18) . . ?
N2 Yb1 C31 107.3(2) . . ?
N2 Yb1 C32 95.99(18) . . ?
N3 Yb1 C2 133.81(17) . . ?
N3 Yb1 C31 119.71(19) . . ?
N3 Yb1 C32 91.68(18) . . ?
N4 Yb1 N3 70.98(18) . . ?
N4 Yb1 C2 117.11(18) . . ?
N4 Yb1 C31 148.23(19) . . ?
N4 Yb1 C32 146.05(17) . . ?
C31 Yb1 C2 78.52(19) . . ?
C31 Yb1 C32 28.20(18) . . ?
C32 Yb1 C2 96.10(17) . . ?
C28 Si1 C29 46.6(3) . . ?
C28 Si1 C38 104.0(3) . . ?
C29 Si1 C38 108.2(3) . . ?
C38 Si2 C41 109.2(4) . . ?
C39 Si2 C38 113.6(4) . . ?
C39 Si2 C40 103.5(4) . . ?
C39 Si2 C41 106.8(5) . . ?
C40 Si2 C38 116.5(4) . . ?
C40 Si2 C41 106.5(4) . . ?
C42 Si3 C38 112.6(4) . . ?
C43 Si3 C38 112.5(4) . . ?
C43 Si3 C42 106.7(5) . . ?
C43 Si3 C44 101.7(4) . . ?
C44 Si3 C38 117.7(3) . . ?
C44 Si3 C42 104.5(5) . . ?
C38 Si4 C45 110.8(4) . . ?
C38 Si4 C46 115.8(3) . . ?
C46 Si4 C45 104.0(4) . . ?
C47 Si4 C38 115.1(4) . . ?
C47 Si4 C45 103.2(5) . . ?
C47 Si4 C46 106.6(4) . . ?
C2 N1 Yb1 109.9(4) . . ?
C2 N1 C16 118.8(6) . . ?
C16 N1 Yb1 130.2(4) . . ?
C4 N2 Yb1 118.6(5) . . ?
C4 N2 C6 124.7(5) . . ?
C6 N2 Yb1 115.6(4) . . ?
C7 N3 Yb1 108.2(4) . . ?
C7 N3 C12 107.4(5) . . ?
C8 N3 Yb1 109.2(4) . . ?
C8 N3 C7 111.9(6) . . ?
C8 N3 C12 110.6(6) . . ?
C12 N3 Yb1 109.5(4) . . ?
C9 N4 Yb1 105.4(4) . . ?
C9 N4 C10 111.3(6) . . ?
C10 N4 Yb1 112.5(4) . . ?
C11 N4 Yb1 110.9(4) . . ?
C11 N4 C9 108.7(6) . . ?
C11 N4 C10 108.0(6) . . ?
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 . . ?
N1 C2 Yb1 46.7(3) . . ?
N1 C2 C1 119.9(6) . . ?
N1 C2 C3 125.9(6) . . ?
C1 C2 Yb1 149.8(4) . . ?
C3 C2 Yb1 85.3(4) . . ?
C3 C2 C1 114.3(6) . . ?
C2 C3 H3 116.4 . . ?
C2 C3 C4 127.1(6) . . ?
C4 C3 H3 116.4 . . ?
N2 C4 C3 119.5(6) . . ?
N2 C4 C5 124.1(6) . . ?
C3 C4 C5 116.3(6) . . ?
C13 C5 C4 110.7(6) . . ?
C14 C5 C4 108.5(6) . . ?
C14 C5 C13 114.0(7) . . ?
C14 C5 C15 106.0(7) . . ?
C15 C5 C4 112.6(6) . . ?
C15 C5 C13 105.0(6) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
N2 C6 C7 109.5(6) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
N3 C7 C6 110.7(6) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
N3 C8 C9 112.3(6) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N4 C9 C8 112.8(6) . . ?
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 . . ?
C17 C16 N1 121.0(6) . . ?
C17 C16 C21 120.7(6) . . ?
C21 C16 N1 118.3(6) . . ?
C16 C17 C25 122.6(6) . . ?
C18 C17 C16 118.9(7) . . ?
C18 C17 C25 118.4(6) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(7) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(8) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C22 121.7(6) . . ?
C20 C21 C16 118.5(7) . . ?
C20 C21 C22 119.8(7) . . ?
C21 C22 H22 107.5 . . ?
C23 C22 C21 111.9(6) . . ?
C23 C22 H22 107.5 . . ?
C24 C22 C21 113.5(6) . . ?
C24 C22 H22 107.5 . . ?
C24 C22 C23 108.8(6) . . ?
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 . . ?
C17 C25 H25 107.4 . . ?
C17 C25 C27 110.3(6) . . ?
C26 C25 C17 112.9(6) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 111.2(6) . . ?
C27 C25 H25 107.4 . . ?
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 . . ?
Si1 C28 H28 113.9 . . ?
C29 C28 Si1 68.1(3) . . ?
C29 C28 H28 113.9 . . ?
C37 C28 Si1 122.7(5) . . ?
C37 C28 H28 113.9 . . ?
C37 C28 C29 116.4(6) . . ?
Si1 C29 H29 116.9 . . ?
C28 C29 Si1 65.3(3) . . ?
C28 C29 H29 116.9 . . ?
C30 C29 Si1 114.9(5) . . ?
C30 C29 C28 116.0(6) . . ?
C30 C29 H29 116.9 . . ?
C29 C30 H30 117.6 . . ?
C31 C30 C29 124.7(6) . . ?
C31 C30 H30 117.6 . . ?
Yb1 C31 H31 112.8 . . ?
C30 C31 Yb1 107.1(4) . . ?
C30 C31 H31 112.8 . . ?
C30 C31 C32 119.2(6) . . ?
C32 C31 Yb1 89.6(4) . . ?
C32 C31 H31 112.8 . . ?
C31 C32 Yb1 62.2(3) . . ?
C33 C32 Yb1 97.7(4) . . ?
C33 C32 C31 120.2(6) . . ?
C37 C32 Yb1 114.9(4) . . ?
C37 C32 C31 120.1(6) . . ?
C37 C32 C33 119.4(6) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(7) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.7(6) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(7) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(7) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C28 120.8(6) . . ?
C32 C37 C36 119.0(6) . . ?
C36 C37 C28 120.1(6) . . ?
Si2 C38 Si1 102.8(3) . . ?
Si2 C38 Si3 106.7(3) . . ?
Si3 C38 Si1 118.7(3) . . ?
Si4 C38 Si1 106.8(3) . . ?
Si4 C38 Si2 111.2(4) . . ?
Si4 C38 Si3 110.3(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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

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 -145.9(5) . . . . ?
Yb1 N1 C2 C3 34.9(8) . . . . ?
Yb1 N1 C16 C17 73.1(8) . . . . ?
Yb1 N1 C16 C21 -106.7(6) . . . . ?
Yb1 N2 C4 C3 -24.5(9) . . . . ?
Yb1 N2 C4 C5 160.3(5) . . . . ?
Yb1 N2 C6 C7 -46.9(7) . . . . ?
Yb1 N3 C7 C6 -40.0(7) . . . . ?
Yb1 N3 C8 C9 -33.3(7) . . . . ?
Yb1 N4 C9 C8 -54.4(7) . . . . ?
Yb1 C2 C3 C4 47.6(7) . . . . ?
Yb1 C31 C32 C33 82.5(6) . . . . ?
Yb1 C31 C32 C37 -104.1(6) . . . . ?
Yb1 C32 C33 C34 -124.0(7) . . . . ?
Yb1 C32 C37 C28 -60.9(7) . . . . ?
Yb1 C32 C37 C36 117.4(6) . . . . ?
Si1 C28 C29 C30 -106.9(6) . . . . ?
Si1 C28 C37 C32 62.5(8) . . . . ?
Si1 C28 C37 C36 -115.8(6) . . . . ?
Si1 C29 C30 C31 -68.0(8) . . . . ?
N1 C2 C3 C4 22.9(12) . . . . ?
N1 C16 C17 C18 -176.2(6) . . . . ?
N1 C16 C17 C25 6.5(10) . . . . ?
N1 C16 C21 C20 177.9(6) . . . . ?
N1 C16 C21 C22 -4.0(9) . . . . ?
N2 C4 C5 C13 -54.9(10) . . . . ?
N2 C4 C5 C14 71.0(9) . . . . ?
N2 C4 C5 C15 -172.0(7) . . . . ?
N2 C6 C7 N3 58.3(8) . . . . ?
N3 C8 C9 N4 63.1(8) . . . . ?
C1 C2 C3 C4 -156.4(7) . . . . ?
C2 N1 C16 C17 -94.0(8) . . . . ?
C2 N1 C16 C21 86.2(8) . . . . ?
C2 C3 C4 N2 -30.7(11) . . . . ?
C2 C3 C4 C5 144.9(7) . . . . ?
C3 C4 C5 C13 129.7(7) . . . . ?
C3 C4 C5 C14 -104.4(8) . . . . ?
C3 C4 C5 C15 12.6(10) . . . . ?
C4 N2 C6 C7 121.0(7) . . . . ?
C6 N2 C4 C3 168.0(7) . . . . ?
C6 N2 C4 C5 -7.2(11) . . . . ?
C7 N3 C8 C9 -153.1(6) . . . . ?
C8 N3 C7 C6 80.3(7) . . . . ?
C10 N4 C9 C8 67.8(8) . . . . ?
C11 N4 C9 C8 -173.4(6) . . . . ?
C12 N3 C7 C6 -158.1(6) . . . . ?
C12 N3 C8 C9 87.2(7) . . . . ?
C16 N1 C2 Yb1 169.6(7) . . . . ?
C16 N1 C2 C1 23.6(9) . . . . ?
C16 N1 C2 C3 -155.6(7) . . . . ?
C16 C17 C18 C19 -2.1(11) . . . . ?
C16 C17 C25 C26 122.2(8) . . . . ?
C16 C17 C25 C27 -112.7(7) . . . . ?
C16 C21 C22 C23 -91.3(8) . . . . ?
C16 C21 C22 C24 145.1(7) . . . . ?
C17 C16 C21 C20 -2.0(10) . . . . ?
C17 C16 C21 C22 176.2(6) . . . . ?
C17 C18 C19 C20 -1.1(11) . . . . ?
C18 C17 C25 C26 -55.1(9) . . . . ?
C18 C17 C25 C27 70.0(9) . . . . ?
C18 C19 C20 C21 2.8(11) . . . . ?
C19 C20 C21 C16 -1.3(10) . . . . ?
C19 C20 C21 C22 -179.4(7) . . . . ?
C20 C21 C22 C23 86.8(8) . . . . ?
C20 C21 C22 C24 -36.8(9) . . . . ?
C21 C16 C17 C18 3.6(10) . . . . ?
C21 C16 C17 C25 -173.6(6) . . . . ?
C25 C17 C18 C19 175.3(7) . . . . ?
C28 C29 C30 C31 5.3(10) . . . . ?
C29 C28 C37 C32 -17.5(9) . . . . ?
C29 C28 C37 C36 164.3(6) . . . . ?
C29 C30 C31 Yb1 86.1(7) . . . . ?
C29 C30 C31 C32 -13.4(10) . . . . ?
C30 C31 C32 Yb1 109.5(6) . . . . ?
C30 C31 C32 C33 -168.0(6) . . . . ?
C30 C31 C32 C37 5.4(9) . . . . ?
C31 C32 C33 C34 173.8(7) . . . . ?
C31 C32 C37 C28 10.1(9) . . . . ?
C31 C32 C37 C36 -171.6(6) . . . . ?
C32 C33 C34 C35 -2.2(11) . . . . ?
C33 C32 C37 C28 -176.4(6) . . . . ?
C33 C32 C37 C36 1.9(10) . . . . ?
C33 C34 C35 C36 1.9(11) . . . . ?
C34 C35 C36 C37 0.3(11) . . . . ?
C35 C36 C37 C28 176.1(6) . . . . ?
C35 C36 C37 C32 -2.2(10) . . . . ?
C37 C28 C29 Si1 116.8(5) . . . . ?
C37 C28 C29 C30 9.9(8) . . . . ?
C37 C32 C33 C34 0.3(11) . . . . ?
C39 Si2 C38 Si1 -47.2(5) . . . . ?
C39 Si2 C38 Si3 78.5(5) . . . . ?
C39 Si2 C38 Si4 -161.1(5) . . . . ?
C40 Si2 C38 Si1 -167.4(4) . . . . ?
C40 Si2 C38 Si3 -41.8(5) . . . . ?
C40 Si2 C38 Si4 78.6(5) . . . . ?
C41 Si2 C38 Si1 72.0(4) . . . . ?
C41 Si2 C38 Si3 -162.4(4) . . . . ?
C41 Si2 C38 Si4 -42.0(5) . . . . ?
C45 Si4 C38 Si1 88.6(5) . . . . ?
C45 Si4 C38 Si2 -159.9(4) . . . . ?
C45 Si4 C38 Si3 -41.7(5) . . . . ?
C46 Si4 C38 Si1 -153.2(4) . . . . ?
C46 Si4 C38 Si2 -41.7(6) . . . . ?
C46 Si4 C38 Si3 76.5(5) . . . . ?
C47 Si4 C38 Si1 -28.0(6) . . . . ?
C47 Si4 C38 Si2 83.5(5) . . . . ?
C47 Si4 C38 Si3 -158.3(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.414 0.000 0.000 547.4 100.7 ?
2 -0.647 0.000 0.500 547.4 100.7 ?
3 -0.387 0.500 0.500 547.4 100.7 ?
4 -0.499 0.500 0.000 547.4 100.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mj20508_0m
_database_code_depnum_ccdc_archive 'CCDC 2321898'
loop_
_audit_author_name
_audit_author_address
'xu cheng'
;South China University of Technology
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H88 N4 Si4 Yb'
_chemical_formula_sum            'C50 H88 N4 Si4 Yb'
_chemical_formula_weight         1030.64
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.1534(9)
_cell_length_b                   17.7808(11)
_cell_length_c                   22.4677(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.898(4)
_cell_angle_gamma                90
_cell_volume                     5552.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    192.99
_cell_measurement_theta_max      54.91
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.574
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      192.99
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8320
_reflns_number_total             10555
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.041
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mj21153_0m
_database_code_depnum_ccdc_archive 'CCDC 2321901'
loop_
_audit_author_name
_audit_author_address
'Xu Cheng'
;South China University of Technology
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H83 N5 Si4 Yb'
_chemical_formula_sum            'C46 H83 N5 Si4 Yb'
_chemical_formula_weight         991.57
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2397(4)
_cell_length_b                   22.4875(8)
_cell_length_c                   18.0354(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.208(2)
_cell_angle_gamma                90
_cell_volume                     5181.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    181.99
_cell_measurement_theta_max      54.952
_cell_measurement_theta_min      2.794
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    6.673
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1753 before and 0.0976 after correction. The Ratio of minimum to maximum transmission is 0.5125. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45017
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.022
_diffrn_reflns_theta_min         2.793
_diffrn_ambient_temperature      181.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6756
_reflns_number_total             9759
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.979
_refine_diff_density_min         -2.591
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0882P)²+1.7999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1713
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C19(H19), C20(H20), C41(H41), C42(H42), C43(H43)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42267(2) 0.35956(2) 0.72030(2) 0.03200(14) Uani 1 1 d . . . . .
Si1 Si 0.68458(13) 0.40880(8) 0.80993(9) 0.0357(4) Uani 1 1 d . . . . .
Si2 Si 0.87832(14) 0.47966(10) 0.81759(12) 0.0500(5) Uani 1 1 d . . . . .
Si3 Si 0.70439(15) 0.53454(8) 0.88570(10) 0.0415(5) Uani 1 1 d . . . . .
Si4 Si 0.67064(13) 0.52803(8) 0.70817(9) 0.0365(4) Uani 1 1 d . . . . .
N1 N 0.2820(4) 0.3271(2) 0.6151(3) 0.0334(12) Uani 1 1 d . . . . .
N2 N 0.2927(4) 0.4337(3) 0.7154(3) 0.0400(13) Uani 1 1 d . . . . .
N3 N 0.3808(5) 0.3701(3) 0.8543(3) 0.0473(15) Uani 1 1 d . . . . .
N4 N 0.4636(4) 0.2601(3) 0.8017(3) 0.0428(14) Uani 1 1 d . . . . .
N5 N 0.5704(4) 0.3587(2) 0.6585(3) 0.0295(11) Uani 1 1 d . . . . .
C1 C 0.1880(6) 0.3548(3) 0.4813(4) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.238198 0.354213 0.449895 0.078 Uiso 1 1 calc R U . . .
H1B H 0.134082 0.384782 0.461167 0.078 Uiso 1 1 calc R U . . .
H1C H 0.155215 0.315609 0.479754 0.078 Uiso 1 1 calc R U . . .
C2 C 0.2456(5) 0.3703(3) 0.5650(4) 0.0373(16) Uani 1 1 d . . . . .
C3 C 0.2527(5) 0.4311(3) 0.5799(4) 0.0373(15) Uani 1 1 d . . . . .
H3 H 0.255897 0.455471 0.537561 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2559(5) 0.4619(3) 0.6491(4) 0.0404(16) Uani 1 1 d . . . . .
C5 C 0.2044(5) 0.5247(3) 0.6391(4) 0.0484(18) Uani 1 1 d . . . . .
C6 C 0.2668(6) 0.4520(4) 0.7871(4) 0.053(2) Uani 1 1 d . . . . .
H6A H 0.194762 0.468168 0.775193 0.064 Uiso 1 1 calc R U . . .
H6B H 0.315841 0.483270 0.813445 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2757(5) 0.3978(4) 0.8378(4) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.260796 0.409421 0.886856 0.067 Uiso 1 1 calc R U . . .
H7B H 0.222378 0.368300 0.812345 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3793(7) 0.3113(4) 0.8895(5) 0.067(2) Uani 1 1 d . . . . .
H8A H 0.312536 0.291147 0.864545 0.080 Uiso 1 1 calc R U . . .
H8B H 0.382453 0.316400 0.944576 0.080 Uiso 1 1 calc R U . . .
C9 C 0.4675(7) 0.2735(4) 0.8823(4) 0.071(3) Uani 1 1 d . . . . .
H9A H 0.534148 0.294024 0.906490 0.085 Uiso 1 1 calc R U . . .
H9B H 0.466138 0.235817 0.910285 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3891(6) 0.2122(4) 0.7708(5) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.318785 0.224214 0.773132 0.107 Uiso 1 1 calc R U . . .
H10B H 0.409821 0.176105 0.801462 0.107 Uiso 1 1 calc R U . . .
H10C H 0.388856 0.204376 0.717359 0.107 Uiso 1 1 calc R U . . .
C11 C 0.5665(5) 0.2388(4) 0.7982(5) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.566417 0.232252 0.744431 0.097 Uiso 1 1 calc R U . . .
H11B H 0.582303 0.201308 0.826599 0.097 Uiso 1 1 calc R U . . .
H11C H 0.619701 0.268460 0.821104 0.097 Uiso 1 1 calc R U . . .
C12 C 0.4578(6) 0.4087(4) 0.9065(4) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.526477 0.389315 0.919624 0.093 Uiso 1 1 calc R U . . .
H12B H 0.435616 0.415838 0.953479 0.093 Uiso 1 1 calc R U . . .
H12C H 0.462486 0.446750 0.881028 0.093 Uiso 1 1 calc R U . . .
C13 C 0.2542(6) 0.5674(3) 0.7060(5) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.221663 0.561188 0.748283 0.100 Uiso 1 1 calc R U . . .
H13B H 0.242997 0.608652 0.688026 0.100 Uiso 1 1 calc R U . . .
H13C H 0.329470 0.559529 0.723909 0.100 Uiso 1 1 calc R U . . .
C14 C 0.0859(6) 0.5171(4) 0.6342(5) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.053860 0.490450 0.591483 0.099 Uiso 1 1 calc R U . . .
H14B H 0.051277 0.555924 0.625711 0.099 Uiso 1 1 calc R U . . .
H14C H 0.077997 0.500010 0.682382 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2122(7) 0.5546(4) 0.5647(5) 0.073(3) Uani 1 1 d . . . . .
H15A H 0.284984 0.553446 0.561562 0.110 Uiso 1 1 calc R U . . .
H15B H 0.189170 0.596043 0.564226 0.110 Uiso 1 1 calc R U . . .
H15C H 0.167568 0.533490 0.520619 0.110 Uiso 1 1 calc R U . . .
C16 C 0.2426(5) 0.2679(3) 0.5980(3) 0.0339(15) Uani 1 1 d . . . . .
C17 C 0.1579(5) 0.2499(3) 0.6274(4) 0.0421(17) Uani 1 1 d . . . . .
C18 C 0.1232(5) 0.1921(4) 0.6161(4) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.065659 0.179917 0.634710 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1698(6) 0.1514(3) 0.5785(5) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.145555 0.111434 0.572340 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2514(5) 0.1690(3) 0.5500(4) 0.0498(18) Uani 1 1 d . . . . .
H20 H 0.282248 0.140829 0.523249 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2909(5) 0.2270(3) 0.5589(4) 0.0377(15) Uani 1 1 d . . . . .
C22 C 0.3825(5) 0.2424(3) 0.5277(4) 0.0406(16) Uani 1 1 d . . . . .
H22 H 0.403444 0.284389 0.542555 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4771(5) 0.2022(3) 0.5617(4) 0.0520(19) Uani 1 1 d . . . . .
H23A H 0.498702 0.207021 0.617677 0.078 Uiso 1 1 calc R U . . .
H23B H 0.535098 0.213173 0.540128 0.078 Uiso 1 1 calc R U . . .
H23C H 0.457715 0.160596 0.549123 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3558(6) 0.2381(4) 0.4394(4) 0.0525(19) Uani 1 1 d . . . . .
H24A H 0.329418 0.198139 0.423173 0.079 Uiso 1 1 calc R U . . .
H24B H 0.418874 0.245741 0.422093 0.079 Uiso 1 1 calc R U . . .
H24C H 0.302119 0.267587 0.416671 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1035(5) 0.2941(4) 0.6679(4) 0.054(2) Uani 1 1 d . . . . .
H25 H 0.156073 0.325424 0.690821 0.065 Uiso 1 1 calc R U . . .
C26 C 0.0132(7) 0.3254(4) 0.6109(6) 0.081(3) Uani 1 1 d . . . . .
H26A H 0.039432 0.344912 0.571093 0.121 Uiso 1 1 calc R U . . .
H26B H -0.017624 0.355225 0.638045 0.121 Uiso 1 1 calc R U . . .
H26C H -0.040263 0.296075 0.587026 0.121 Uiso 1 1 calc R U . . .
C27 C 0.0679(6) 0.2660(4) 0.7341(5) 0.070(3) Uani 1 1 d . . . . .
H27A H 0.009607 0.238721 0.713351 0.105 Uiso 1 1 calc R U . . .
H27B H 0.045004 0.297296 0.763879 0.105 Uiso 1 1 calc R U . . .
H27C H 0.126251 0.244000 0.767478 0.105 Uiso 1 1 calc R U . . .
C28 C 0.6219(4) 0.3867(3) 0.7165(3) 0.0297(13) Uani 1 1 d . . . . .
C29 C 0.7324(5) 0.4912(3) 0.8039(3) 0.0330(14) Uani 1 1 d . . . . .
C30 C 0.9494(6) 0.5496(4) 0.8016(6) 0.077(3) Uani 1 1 d . . . . .
H30A H 0.928236 0.560291 0.747035 0.115 Uiso 1 1 calc R U . . .
H30B H 1.025076 0.542672 0.817500 0.115 Uiso 1 1 calc R U . . .
H30C H 0.931600 0.582186 0.832078 0.115 Uiso 1 1 calc R U . . .
C31 C 0.9417(7) 0.4522(4) 0.9167(5) 0.086(3) Uani 1 1 d . . . . .
H31A H 0.932260 0.481682 0.954418 0.128 Uiso 1 1 calc R U . . .
H31B H 1.016649 0.446127 0.922352 0.128 Uiso 1 1 calc R U . . .
H31C H 0.909517 0.414537 0.925443 0.128 Uiso 1 1 calc R U . . .
C32 C 0.9125(5) 0.4215(4) 0.7541(5) 0.062(2) Uani 1 1 d . . . . .
H32A H 0.884306 0.383067 0.764602 0.092 Uiso 1 1 calc R U . . .
H32B H 0.988764 0.418750 0.764259 0.092 Uiso 1 1 calc R U . . .
H32C H 0.882288 0.432327 0.700189 0.092 Uiso 1 1 calc R U . . .
C33 C 0.7148(7) 0.4878(3) 0.9739(4) 0.058(2) Uani 1 1 d . . . . .
H33A H 0.668178 0.453401 0.960640 0.087 Uiso 1 1 calc R U . . .
H33B H 0.694445 0.511649 1.013160 0.087 Uiso 1 1 calc R U . . .
H33C H 0.787102 0.474166 0.993841 0.087 Uiso 1 1 calc R U . . .
C34 C 0.7925(6) 0.5995(3) 0.9192(4) 0.061(2) Uani 1 1 d . . . . .
H34A H 0.864841 0.585498 0.938385 0.092 Uiso 1 1 calc R U . . .
H34B H 0.771141 0.619954 0.960615 0.092 Uiso 1 1 calc R U . . .
H34C H 0.787914 0.626970 0.876348 0.092 Uiso 1 1 calc R U . . .
C35 C 0.5672(6) 0.5658(4) 0.8614(4) 0.057(2) Uani 1 1 d . . . . .
H35A H 0.516567 0.533224 0.847793 0.085 Uiso 1 1 calc R U . . .
H35B H 0.557735 0.593203 0.817901 0.085 Uiso 1 1 calc R U . . .
H35C H 0.556235 0.587173 0.906020 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6970(6) 0.6107(3) 0.7105(4) 0.0503(18) Uani 1 1 d . . . . .
H36A H 0.663779 0.629771 0.746908 0.075 Uiso 1 1 calc R U . . .
H36B H 0.668135 0.627424 0.659116 0.075 Uiso 1 1 calc R U . . .
H36C H 0.772637 0.617694 0.726635 0.075 Uiso 1 1 calc R U . . .
C37 C 0.5241(5) 0.5190(3) 0.6785(4) 0.0457(18) Uani 1 1 d . . . . .
H37A H 0.504618 0.490184 0.636335 0.069 Uiso 1 1 calc R U . . .
H37B H 0.491213 0.557398 0.661322 0.069 Uiso 1 1 calc R U . . .
H37C H 0.500105 0.504663 0.722284 0.069 Uiso 1 1 calc R U . . .
C38 C 0.7217(5) 0.4991(3) 0.6270(4) 0.0481(18) Uani 1 1 d . . . . .
H38A H 0.796454 0.508280 0.637122 0.072 Uiso 1 1 calc R U . . .
H38B H 0.683599 0.517926 0.578816 0.072 Uiso 1 1 calc R U . . .
H38C H 0.711732 0.455887 0.622870 0.072 Uiso 1 1 calc R U . . .
C39 C 0.6195(4) 0.3348(3) 0.6005(3) 0.0331(14) Uani 1 1 d . . . . .
C40 C 0.5739(5) 0.3527(3) 0.5253(4) 0.0384(16) Uani 1 1 d . . . . .
C41 C 0.6112(6) 0.3280(3) 0.4660(4) 0.0523(19) Uani 1 1 d . . . . .
H41 H 0.580569 0.339392 0.414290 0.063 Uiso 1 1 calc R U . . .
C42 C 0.6907(6) 0.2878(4) 0.4822(5) 0.060(2) Uani 1 1 d . . . . .
H42 H 0.715358 0.271261 0.441699 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7353(5) 0.2712(3) 0.5567(5) 0.056(2) Uani 1 1 d . . . . .
H43 H 0.791105 0.243221 0.566911 0.067 Uiso 1 1 calc R U . . .
C44 C 0.7016(5) 0.2938(3) 0.6175(4) 0.0385(16) Uani 1 1 d . . . . .
C45 C 0.7520(5) 0.2715(3) 0.6972(5) 0.057(2) Uani 1 1 d . . . . .
H45A H 0.748708 0.302515 0.734677 0.085 Uiso 1 1 calc R U . . .
H45B H 0.825353 0.261507 0.701361 0.085 Uiso 1 1 calc R U . . .
H45C H 0.714957 0.236026 0.707459 0.085 Uiso 1 1 calc R U . . .
C46 C 0.4876(5) 0.3984(3) 0.5064(4) 0.0464(18) Uani 1 1 d . . . . .
H46A H 0.435214 0.388983 0.534300 0.070 Uiso 1 1 calc R U . . .
H46B H 0.454462 0.398047 0.451058 0.070 Uiso 1 1 calc R U . . .
H46C H 0.516929 0.437924 0.521767 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.5949(17) . ?
Yb1 N1 2.397(5) . ?
Yb1 N2 2.380(5) . ?
Yb1 N3 2.629(6) . ?
Yb1 N4 2.652(5) . ?
Yb1 N5 2.492(5) . ?
Yb1 C2 3.155(6) . ?
Yb1 C28 2.726(6) . ?
Si1 C28 1.745(6) . ?
Si1 C29 1.970(6) . ?
Si2 C29 1.900(6) . ?
Si2 C30 1.894(9) . ?
Si2 C31 1.870(8) . ?
Si2 C32 1.870(8) . ?
Si3 C29 1.884(6) . ?
Si3 C33 1.881(7) . ?
Si3 C34 1.868(8) . ?
Si3 C35 1.888(7) . ?
Si4 C29 1.896(6) . ?
Si4 C36 1.889(7) . ?
Si4 C37 1.884(7) . ?
Si4 C38 1.882(7) . ?
N1 C2 1.328(8) . ?
N1 C16 1.435(8) . ?
N2 C4 1.328(8) . ?
N2 C6 1.481(8) . ?
N3 C7 1.483(9) . ?
N3 C8 1.467(10) . ?
N3 C12 1.476(9) . ?
N4 C9 1.472(9) . ?
N4 C10 1.468(9) . ?
N4 C11 1.461(9) . ?
N5 C28 1.257(7) . ?
N5 C39 1.470(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.541(9) . ?
C2 C3 1.391(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(9) . ?
C4 C5 1.558(10) . ?
C5 C13 1.548(10) . ?
C5 C14 1.557(10) . ?
C5 C15 1.528(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.510(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.477(12) . ?
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 C17 1.419(8) . ?
C16 C21 1.409(9) . ?
C17 C18 1.376(10) . ?
C17 C25 1.523(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(9) . ?
C21 C22 1.506(9) . ?
C22 H22 1.0000 . ?
C22 C23 1.536(9) . ?
C22 C24 1.541(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.528(11) . ?
C25 C27 1.531(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.393(9) . ?
C39 C44 1.396(9) . ?
C40 C41 1.404(9) . ?
C40 C46 1.508(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.360(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(10) . ?
C44 C45 1.503(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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 155.11(12) . . ?
N1 Yb1 N3 116.60(17) . . ?
N1 Yb1 N4 100.67(17) . . ?
N1 Yb1 N5 100.44(16) . . ?
N1 Yb1 C2 22.86(17) . . ?
N1 Yb1 C28 127.16(17) . . ?
N2 Yb1 Si1 113.81(13) . . ?
N2 Yb1 N1 77.26(17) . . ?
N2 Yb1 N3 69.31(18) . . ?
N2 Yb1 N4 130.68(18) . . ?
N2 Yb1 N5 129.28(17) . . ?
N2 Yb1 C2 63.38(17) . . ?
N2 Yb1 C28 122.50(18) . . ?
N3 Yb1 Si1 88.29(13) . . ?
N3 Yb1 N4 68.18(18) . . ?
N3 Yb1 C2 121.52(17) . . ?
N3 Yb1 C28 116.25(18) . . ?
N4 Yb1 Si1 88.74(12) . . ?
N4 Yb1 C2 123.52(17) . . ?
N4 Yb1 C28 98.29(17) . . ?
N5 Yb1 Si1 54.98(11) . . ?
N5 Yb1 N3 142.34(17) . . ?
N5 Yb1 N4 99.83(16) . . ?
N5 Yb1 C2 95.21(15) . . ?
N5 Yb1 C28 27.42(16) . . ?
C2 Yb1 Si1 141.26(12) . . ?
C28 Yb1 Si1 27.97(13) . . ?
C28 Yb1 C2 117.31(16) . . ?
C28 Si1 Yb1 47.11(19) . . ?
C28 Si1 C29 107.0(3) . . ?
C29 Si1 Yb1 123.43(18) . . ?
C30 Si2 C29 113.3(3) . . ?
C31 Si2 C29 110.8(4) . . ?
C31 Si2 C30 107.6(4) . . ?
C32 Si2 C29 114.6(3) . . ?
C32 Si2 C30 106.2(4) . . ?
C32 Si2 C31 103.6(4) . . ?
C29 Si3 C35 112.7(3) . . ?
C33 Si3 C29 112.8(3) . . ?
C33 Si3 C35 104.8(4) . . ?
C34 Si3 C29 115.0(3) . . ?
C34 Si3 C33 105.2(3) . . ?
C34 Si3 C35 105.4(4) . . ?
C36 Si4 C29 112.1(3) . . ?
C37 Si4 C29 112.2(3) . . ?
C37 Si4 C36 106.4(3) . . ?
C38 Si4 C29 113.6(3) . . ?
C38 Si4 C36 104.8(3) . . ?
C38 Si4 C37 107.2(3) . . ?
C2 N1 Yb1 112.6(4) . . ?
C2 N1 C16 119.1(5) . . ?
C16 N1 Yb1 128.0(4) . . ?
C4 N2 Yb1 117.4(4) . . ?
C4 N2 C6 122.5(6) . . ?
C6 N2 Yb1 119.6(4) . . ?
C7 N3 Yb1 105.4(4) . . ?
C8 N3 Yb1 110.3(5) . . ?
C8 N3 C7 110.3(6) . . ?
C8 N3 C12 109.9(6) . . ?
C12 N3 Yb1 111.2(4) . . ?
C12 N3 C7 109.6(6) . . ?
C9 N4 Yb1 108.8(5) . . ?
C10 N4 Yb1 112.9(4) . . ?
C10 N4 C9 111.8(6) . . ?
C11 N4 Yb1 108.1(4) . . ?
C11 N4 C9 108.6(6) . . ?
C11 N4 C10 106.5(6) . . ?
C28 N5 Yb1 86.7(4) . . ?
C28 N5 C39 122.0(5) . . ?
C39 N5 Yb1 150.0(4) . . ?
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 . . ?
N1 C2 Yb1 44.5(3) . . ?
N1 C2 C1 120.0(6) . . ?
N1 C2 C3 126.3(6) . . ?
C1 C2 Yb1 156.0(5) . . ?
C3 C2 Yb1 84.7(4) . . ?
C3 C2 C1 113.7(6) . . ?
C2 C3 H3 115.3 . . ?
C2 C3 C4 129.4(6) . . ?
C4 C3 H3 115.3 . . ?
N2 C4 C3 118.5(6) . . ?
N2 C4 C5 125.7(6) . . ?
C3 C4 C5 115.5(6) . . ?
C13 C5 C4 112.8(6) . . ?
C13 C5 C14 109.2(6) . . ?
C14 C5 C4 108.1(6) . . ?
C15 C5 C4 111.8(6) . . ?
C15 C5 C13 107.3(7) . . ?
C15 C5 C14 107.4(7) . . ?
N2 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
N2 C6 C7 107.8(6) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
N3 C7 C6 112.4(6) . . ?
N3 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
N3 C8 C9 112.3(7) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N4 C9 C8 112.4(7) . . ?
N4 C9 H9A 109.1 . . ?
N4 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
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 . . ?
C17 C16 N1 117.5(6) . . ?
C21 C16 N1 121.8(5) . . ?
C21 C16 C17 120.5(6) . . ?
C16 C17 C25 120.8(6) . . ?
C18 C17 C16 118.7(6) . . ?
C18 C17 C25 120.4(6) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.7(7) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.2(7) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C22 123.6(6) . . ?
C20 C21 C16 117.5(6) . . ?
C20 C21 C22 119.0(6) . . ?
C21 C22 H22 108.0 . . ?
C21 C22 C23 111.5(6) . . ?
C21 C22 C24 112.5(5) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 C24 108.5(6) . . ?
C24 C22 H22 108.0 . . ?
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 . . ?
C17 C25 H25 107.0 . . ?
C17 C25 C26 111.3(6) . . ?
C17 C25 C27 112.7(7) . . ?
C26 C25 H25 107.0 . . ?
C26 C25 C27 111.6(6) . . ?
C27 C25 H25 107.0 . . ?
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 . . ?
Si1 C28 Yb1 104.9(3) . . ?
N5 C28 Yb1 65.9(3) . . ?
N5 C28 Si1 164.4(5) . . ?
Si2 C29 Si1 101.2(3) . . ?
Si3 C29 Si1 108.1(3) . . ?
Si3 C29 Si2 111.8(3) . . ?
Si3 C29 Si4 111.1(3) . . ?
Si4 C29 Si1 113.1(3) . . ?
Si4 C29 Si2 111.0(3) . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 . . ?
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 . . ?
C40 C39 N5 115.3(5) . . ?
C40 C39 C44 121.2(6) . . ?
C44 C39 N5 123.3(5) . . ?
C39 C40 C41 118.5(7) . . ?
C39 C40 C46 121.7(6) . . ?
C41 C40 C46 119.7(6) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(7) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.0(7) . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C45 123.7(6) . . ?
C43 C44 C39 117.6(7) . . ?
C43 C44 C45 118.7(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

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 Si1 C28 N5 -51.9(18) . . . . ?
Yb1 N1 C2 C1 156.5(5) . . . . ?
Yb1 N1 C2 C3 -24.2(8) . . . . ?
Yb1 N1 C16 C17 92.6(6) . . . . ?
Yb1 N1 C16 C21 -82.3(7) . . . . ?
Yb1 N2 C4 C3 30.2(7) . . . . ?
Yb1 N2 C4 C5 -156.4(5) . . . . ?
Yb1 N2 C6 C7 -34.9(7) . . . . ?
Yb1 N3 C7 C6 -48.9(6) . . . . ?
Yb1 N3 C8 C9 43.8(8) . . . . ?
Yb1 N4 C9 C8 45.7(8) . . . . ?
Yb1 N5 C28 Si1 56.4(19) . . . . ?
Yb1 N5 C39 C40 73.7(9) . . . . ?
Yb1 N5 C39 C44 -102.1(8) . . . . ?
Yb1 C2 C3 C4 -46.6(7) . . . . ?
N1 C2 C3 C4 -29.9(11) . . . . ?
N1 C16 C17 C18 -175.8(6) . . . . ?
N1 C16 C17 C25 6.7(9) . . . . ?
N1 C16 C21 C20 175.3(6) . . . . ?
N1 C16 C21 C22 -3.8(9) . . . . ?
N2 C4 C5 C13 35.1(9) . . . . ?
N2 C4 C5 C14 -85.8(8) . . . . ?
N2 C4 C5 C15 156.2(7) . . . . ?
N2 C6 C7 N3 57.0(8) . . . . ?
N3 C8 C9 N4 -63.2(10) . . . . ?
N5 C39 C40 C41 -175.0(6) . . . . ?
N5 C39 C40 C46 6.1(9) . . . . ?
N5 C39 C44 C43 174.9(6) . . . . ?
N5 C39 C44 C45 -2.7(10) . . . . ?
C1 C2 C3 C4 149.5(7) . . . . ?
C2 N1 C16 C17 -94.2(7) . . . . ?
C2 N1 C16 C21 90.9(7) . . . . ?
C2 C3 C4 N2 26.3(10) . . . . ?
C2 C3 C4 C5 -147.7(7) . . . . ?
C3 C4 C5 C13 -151.4(6) . . . . ?
C3 C4 C5 C14 87.7(7) . . . . ?
C3 C4 C5 C15 -30.3(8) . . . . ?
C4 N2 C6 C7 153.6(6) . . . . ?
C6 N2 C4 C3 -158.1(6) . . . . ?
C6 N2 C4 C5 15.2(10) . . . . ?
C7 N3 C8 C9 159.9(7) . . . . ?
C8 N3 C7 C6 -168.0(6) . . . . ?
C10 N4 C9 C8 -79.7(9) . . . . ?
C11 N4 C9 C8 163.2(7) . . . . ?
C12 N3 C7 C6 70.8(7) . . . . ?
C12 N3 C8 C9 -79.1(9) . . . . ?
C16 N1 C2 Yb1 -174.2(7) . . . . ?
C16 N1 C2 C1 -17.6(8) . . . . ?
C16 N1 C2 C3 161.7(6) . . . . ?
C16 C17 C18 C19 1.3(11) . . . . ?
C16 C17 C25 C26 89.0(8) . . . . ?
C16 C17 C25 C27 -144.7(7) . . . . ?
C16 C21 C22 C23 121.9(7) . . . . ?
C16 C21 C22 C24 -115.8(7) . . . . ?
C17 C16 C21 C20 0.6(9) . . . . ?
C17 C16 C21 C22 -178.6(6) . . . . ?
C17 C18 C19 C20 -1.4(12) . . . . ?
C18 C17 C25 C26 -88.5(9) . . . . ?
C18 C17 C25 C27 37.7(9) . . . . ?
C18 C19 C20 C21 1.2(12) . . . . ?
C19 C20 C21 C16 -0.7(11) . . . . ?
C19 C20 C21 C22 178.4(7) . . . . ?
C20 C21 C22 C23 -57.2(8) . . . . ?
C20 C21 C22 C24 65.1(8) . . . . ?
C21 C16 C17 C18 -0.8(10) . . . . ?
C21 C16 C17 C25 -178.4(6) . . . . ?
C25 C17 C18 C19 178.8(7) . . . . ?
C28 N5 C39 C40 -125.1(6) . . . . ?
C28 N5 C39 C44 59.0(8) . . . . ?
C29 Si1 C28 Yb1 -120.1(3) . . . . ?
C29 Si1 C28 N5 -172.0(19) . . . . ?
C33 Si3 C29 Si1 32.5(4) . . . . ?
C33 Si3 C29 Si2 -78.1(4) . . . . ?
C33 Si3 C29 Si4 157.2(4) . . . . ?
C34 Si3 C29 Si1 153.1(3) . . . . ?
C34 Si3 C29 Si2 42.5(5) . . . . ?
C34 Si3 C29 Si4 -82.1(4) . . . . ?
C35 Si3 C29 Si1 -86.0(4) . . . . ?
C35 Si3 C29 Si2 163.4(4) . . . . ?
C35 Si3 C29 Si4 38.7(5) . . . . ?
C36 Si4 C29 Si1 168.9(3) . . . . ?
C36 Si4 C29 Si2 -78.1(4) . . . . ?
C36 Si4 C29 Si3 47.1(4) . . . . ?
C37 Si4 C29 Si1 49.2(4) . . . . ?
C37 Si4 C29 Si2 162.2(3) . . . . ?
C37 Si4 C29 Si3 -72.7(4) . . . . ?
C38 Si4 C29 Si1 -72.5(4) . . . . ?
C38 Si4 C29 Si2 40.5(4) . . . . ?
C38 Si4 C29 Si3 165.6(3) . . . . ?
C39 N5 C28 Yb1 -170.7(6) . . . . ?
C39 N5 C28 Si1 -114.4(18) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C40 C39 C44 C43 -0.6(9) . . . . ?
C40 C39 C44 C45 -178.3(6) . . . . ?
C40 C41 C42 C43 -0.1(12) . . . . ?
C41 C42 C43 C44 0.4(12) . . . . ?
C42 C43 C44 C39 0.0(10) . . . . ?
C42 C43 C44 C45 177.8(7) . . . . ?
C44 C39 C40 C41 0.9(9) . . . . ?
C44 C39 C40 C46 -178.0(6) . . . . ?
C46 C40 C41 C42 178.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xc-2-83_auto
_database_code_depnum_ccdc_archive 'CCDC 2321902'
loop_
_audit_author_name
_audit_author_address
'Xu Cheng'
;South China University of Technology
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H76 N4 Si4 Yb, C6 H14'
_chemical_formula_sum            'C50 H90 N4 Si4 Yb'
_chemical_formula_weight         1032.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Yb Si'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'

_cell_length_a                   18.0881(4)
_cell_length_b                   22.6537(4)
_cell_length_c                   26.9902(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11059.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19637
_cell_measurement_temperature    173.0(2)
_cell_measurement_theta_max      29.8760
_cell_measurement_theta_min      2.0850
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.447
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9880
_reflns_number_total             14315
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.068
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xc-2-37_auto
_database_code_depnum_ccdc_archive 'CCDC 2321900'
loop_
_audit_author_name
_audit_author_address
'Xu Cheng'
;South China University of Technology
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H68 N4 S2 Si4 Yb, 0.055[CH3OH]'
_chemical_formula_sum            'C34.06 H68.23 N4 O0.06 S2 Si4 Yb'
_chemical_formula_weight         884.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Yb Si S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4962(3)
_cell_length_b                   17.7037(3)
_cell_length_c                   19.3080(3)
_cell_angle_alpha                78.3820(10)
_cell_angle_beta                 69.4360(10)
_cell_angle_gamma                69.691(2)
_cell_volume                     4632.04(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52865
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      31.2100
_cell_measurement_theta_min      2.1820
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.389
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63157
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            103666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.139
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  76.00   0.50    2.45    --    3.98  75.00-102.00  186
  2  ω    -18.00  35.00   0.50    2.45    --    3.98 -99.00  90.00  106
  3  ω    -18.00  35.00   0.50    2.45    --    3.98 -99.00   0.00  106
  4  ω    -68.00  25.00   0.50    2.45    --    3.98 -75.00 130.00  186
  5  ω     -6.00  76.00   0.50    2.45    --    3.98  38.00-180.00  164
  6  ω    -18.00  35.00   0.50    2.45    --    3.98 -99.00-180.00  106
  7  ω    -18.00  35.00   0.50    2.45    --    3.98 -99.00-120.00  106
  8  ω    -77.00   9.00   0.50    2.45    --   -4.92 -57.00 -30.00  172
  9  ω    -77.00 -33.00   0.50    2.45    --   -4.92   0.00 -30.00   88
;
_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      0.0050421000
_diffrn_orient_matrix_UB_12      -0.0276118000
_diffrn_orient_matrix_UB_13      0.0315490000
_diffrn_orient_matrix_UB_21      0.0255612000
_diffrn_orient_matrix_UB_22      0.0218484000
_diffrn_orient_matrix_UB_23      0.0079537000
_diffrn_orient_matrix_UB_31      -0.0441573000
_diffrn_orient_matrix_UB_32      0.0245026000
_diffrn_orient_matrix_UB_33      0.0222170000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18944
_reflns_number_total             24542
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         24542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.053
_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)+(0.0276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C9(H9), C44(H44), C36(H36), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C52(H52A,H52B), C19(H19A,H19B), C18(H18A,H18B), C55(H55A,
 H55B), C21(H21A,H21B), C56(H56A,H56B), C22(H22A,H22B)
2.c Me refined with riding coordinates:
 C54(H54A,H54B,H54C), C51(H51A,H51B,H51C), C57(H57A,H57B,H57C), C24(H24A,H24B,
 H24C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C46(H46A,
 H46B,H46C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C),
 C58(H58A,H58B,H58C), C10(H10A,H10B,H10C), C28(H28A,H28B,H28C), C31(H31A,H31B,
 H31C), C26(H26A,H26B,H26C), C65(H65A,H65B,H65C), C25(H25A,H25B,H25C), C60(H60A,
 H60B,H60C), C66(H66A,H66B,H66C), C37(H37A,H37B,H37C), C61(H61A,H61B,H61C),
 C3(H3A,H3B,H3C), C45(H45A,H45B,H45C), C59(H59A,H59B,H59C), C028(H02A,H02B,
 H02C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C63(H63A,H63B,H63C), C32(H32A,
 H32B,H32C), C64(H64A,H64B,H64C), C30(H30A,H30B,H30C), C62(H62A,H62B,H62C),
 C35(H35A,H35B,H35C), C1(H1A,H1B,H1C)
2.d Aromatic/amide H refined with riding coordinates:
 C49(H49), C15(H15), C41(H41), C39(H39), C40(H40), C5(H5), C7(H7), C6(H6)
2.e Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.69211(2) 0.06073(2) 0.63954(2) 0.02792(4) Uani 1 1 d . . . . .
Yb2 Yb 0.24590(2) 0.35269(2) 0.82829(2) 0.02784(4) Uani 1 1 d . . . . .
S2 S 0.88054(5) 0.03645(5) 0.65422(4) 0.04154(18) Uani 1 1 d . . . . .
S1 S 0.65920(5) 0.08710(5) 0.78910(4) 0.04021(17) Uani 1 1 d . . . . .
S4 S 0.20504(6) 0.49976(5) 0.89283(5) 0.04416(18) Uani 1 1 d . . . . .
Si8 Si 0.33599(5) 0.49989(4) 0.82155(4) 0.03106(16) Uani 1 1 d . . . . .
Si1 Si 0.80300(5) 0.06420(5) 0.75883(4) 0.02984(15) Uani 1 1 d . . . . .
S3 S 0.41354(6) 0.40471(5) 0.76207(5) 0.04629(19) Uani 1 1 d . . . . .
Si2 Si 0.76991(6) 0.08833(6) 0.92222(5) 0.0441(2) Uani 1 1 d . . . . .
Si3 Si 0.94717(7) -0.04582(6) 0.83011(5) 0.0453(2) Uani 1 1 d . . . . .
Si6 Si 0.52237(7) 0.55451(6) 0.76328(6) 0.0491(2) Uani 1 1 d . . . . .
Si5 Si 0.35821(8) 0.60433(6) 0.91521(5) 0.0502(2) Uani 1 1 d . . . . .
Si4 Si 0.93824(8) 0.13798(7) 0.79298(5) 0.0529(2) Uani 1 1 d . . . . .
Si7 Si 0.31804(8) 0.67642(6) 0.76113(7) 0.0586(3) Uani 1 1 d . . . . .
N4 N 0.53587(15) 0.12300(14) 0.62107(12) 0.0326(5) Uani 1 1 d . . . . .
N5 N 0.30492(15) 0.21578(13) 0.79404(12) 0.0295(5) Uani 1 1 d . . . . .
N6 N 0.33133(16) 0.25714(14) 0.91974(13) 0.0353(5) Uani 1 1 d . . . . .
N3 N 0.66453(18) 0.21400(15) 0.60469(14) 0.0404(6) Uani 1 1 d . . . . .
N1 N 0.63622(15) -0.05454(14) 0.65903(12) 0.0319(5) Uani 1 1 d . . . . .
N7 N 0.11463(17) 0.31500(16) 0.94631(13) 0.0419(6) Uani 1 1 d . . . . .
N8 N 0.18861(16) 0.37173(13) 0.72315(12) 0.0312(5) Uani 1 1 d . . . . .
N2 N 0.77398(17) 0.08582(18) 0.49659(13) 0.0445(6) Uani 1 1 d . . . . .
C50 C 0.26591(19) 0.18577(16) 0.75952(15) 0.0338(6) Uani 1 1 d . . . . .
C34 C 0.86398(18) 0.06418(17) 0.82654(14) 0.0297(5) Uani 1 1 d . . . . .
C43 C 0.1672(2) 0.45317(17) 0.68862(16) 0.0366(6) Uani 1 1 d . . . . .
C49 C 0.20014(19) 0.23216(17) 0.71984(16) 0.0356(6) Uani 1 1 d . . . . .
H49 H 0.171682 0.201347 0.704556 0.043 Uiso 1 1 calc R U . . .
C16 C 0.49188(18) 0.08730(18) 0.59595(14) 0.0344(6) Uani 1 1 d . . . . .
C53 C 0.4101(2) 0.19791(18) 0.87101(17) 0.0396(7) Uani 1 1 d . . . . .
H53A H 0.446016 0.155969 0.901713 0.047 Uiso 1 1 calc R U . . .
H53B H 0.455573 0.225805 0.835199 0.047 Uiso 1 1 calc R U . . .
C67 C 0.3850(2) 0.58399(16) 0.81411(16) 0.0365(6) Uani 1 1 d . . . . .
C54 C 0.3736(2) 0.2947(2) 0.95545(18) 0.0472(8) Uani 1 1 d . . . . .
H54A H 0.321857 0.334229 0.987990 0.071 Uiso 1 1 calc R U . . .
H54B H 0.410346 0.252973 0.984906 0.071 Uiso 1 1 calc R U . . .
H54C H 0.416788 0.322098 0.917307 0.071 Uiso 1 1 calc R U . . .
C52 C 0.3765(2) 0.15700(17) 0.82828(17) 0.0389(7) Uani 1 1 d . . . . .
H52A H 0.432844 0.128239 0.788945 0.047 Uiso 1 1 calc R U . . .
H52B H 0.347194 0.116421 0.862298 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5711(2) -0.06134(18) 0.63208(15) 0.0345(6) Uani 1 1 d . . . . .
C19 C 0.5590(2) 0.24578(19) 0.64247(17) 0.0446(7) Uani 1 1 d . . . . .
H19A H 0.538460 0.305301 0.631804 0.054 Uiso 1 1 calc R U . . .
H19B H 0.547038 0.233853 0.696789 0.054 Uiso 1 1 calc R U . . .
C15 C 0.51164(19) 0.00327(19) 0.59826(15) 0.0364(6) Uani 1 1 d . . . . .
H15 H 0.479295 -0.012517 0.572594 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4979(2) 0.21163(18) 0.61989(16) 0.0405(7) Uani 1 1 d . . . . .
H18A H 0.431057 0.227027 0.654122 0.049 Uiso 1 1 calc R U . . .
H18B H 0.495817 0.235068 0.569211 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5407(2) -0.07627(18) 0.81824(16) 0.0393(7) Uani 1 1 d . . . . .
H9 H 0.535702 -0.023624 0.786697 0.047 Uiso 1 1 calc R U . . .
C48 C 0.16954(19) 0.31590(17) 0.69905(15) 0.0339(6) Uani 1 1 d . . . . .
C42 C 0.2340(2) 0.47381(18) 0.62262(18) 0.0428(7) Uani 1 1 d . . . . .
C12 C 0.6800(2) -0.12489(17) 0.70125(17) 0.0378(6) Uani 1 1 d . . . . .
C51 C 0.2911(2) 0.09475(17) 0.75951(19) 0.0442(7) Uani 1 1 d . . . . .
H51A H 0.255972 0.083133 0.731523 0.066 Uiso 1 1 calc R U . . .
H51B H 0.360814 0.071992 0.736244 0.066 Uiso 1 1 calc R U . . .
H51C H 0.272841 0.070465 0.810756 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6325(2) -0.13744(18) 0.77770(17) 0.0406(7) Uani 1 1 d . . . . .
C38 C 0.0835(2) 0.5132(2) 0.72345(19) 0.0474(8) Uani 1 1 d . . . . .
C55 C 0.2612(2) 0.21996(19) 0.97717(17) 0.0466(8) Uani 1 1 d . . . . .
H55A H 0.286118 0.195487 1.019872 0.056 Uiso 1 1 calc R U . . .
H55B H 0.254508 0.176290 0.956364 0.056 Uiso 1 1 calc R U . . .
C57 C 0.0293(2) 0.3837(2) 0.9774(2) 0.0595(10) Uani 1 1 d . . . . .
H57A H 0.050549 0.423179 0.990993 0.089 Uiso 1 1 calc R U . . .
H57B H -0.004068 0.409671 0.940050 0.089 Uiso 1 1 calc R U . . .
H57C H -0.015009 0.363682 1.021567 0.089 Uiso 1 1 calc R U . . .
C24 C 0.8738(2) 0.0310(3) 0.47012(19) 0.0682(12) Uani 1 1 d . . . . .
H24A H 0.912971 0.036484 0.498037 0.102 Uiso 1 1 calc R U . . .
H24B H 0.872308 -0.025053 0.477691 0.102 Uiso 1 1 calc R U . . .
H24C H 0.902176 0.045174 0.417127 0.102 Uiso 1 1 calc R U . . .
C44 C 0.3276(2) 0.4112(2) 0.58417(18) 0.0478(8) Uani 1 1 d . . . . .
H44 H 0.340815 0.364218 0.621631 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5571(3) -0.1433(2) 0.63579(19) 0.0492(8) Uani 1 1 d . . . . .
H14A H 0.506682 -0.136886 0.613562 0.074 Uiso 1 1 calc R U . . .
H14B H 0.617840 -0.180562 0.608423 0.074 Uiso 1 1 calc R U . . .
H14C H 0.537637 -0.165254 0.687771 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4114(2) 0.1377(2) 0.56319(18) 0.0484(8) Uani 1 1 d . . . . .
H17A H 0.387111 0.101795 0.547480 0.073 Uiso 1 1 calc R U . . .
H17B H 0.358680 0.170869 0.600738 0.073 Uiso 1 1 calc R U . . .
H17C H 0.436398 0.172859 0.520210 0.073 Uiso 1 1 calc R U . . .
C11 C 0.4501(2) -0.0990(2) 0.8292(2) 0.0529(8) Uani 1 1 d . . . . .
H11A H 0.392935 -0.057760 0.855534 0.079 Uiso 1 1 calc R U . . .
H11B H 0.445312 -0.102301 0.780660 0.079 Uiso 1 1 calc R U . . .
H11C H 0.453803 -0.151526 0.858382 0.079 Uiso 1 1 calc R U . . .
C46 C 0.4143(3) 0.4435(2) 0.5564(2) 0.0612(10) Uani 1 1 d . . . . .
H46A H 0.420162 0.463825 0.597638 0.092 Uiso 1 1 calc R U . . .
H46B H 0.473183 0.399995 0.536404 0.092 Uiso 1 1 calc R U . . .
H46C H 0.405209 0.487625 0.517262 0.092 Uiso 1 1 calc R U . . .
C4 C 0.7684(2) -0.1798(2) 0.6670(2) 0.0539(9) Uani 1 1 d . . . . .
C21 C 0.6883(2) 0.2301(2) 0.52318(18) 0.0514(9) Uani 1 1 d . . . . .
H21A H 0.695458 0.285062 0.508245 0.062 Uiso 1 1 calc R U . . .
H21B H 0.634697 0.228318 0.507598 0.062 Uiso 1 1 calc R U . . .
C56 C 0.1631(2) 0.2815(2) 1.00379(18) 0.0543(9) Uani 1 1 d . . . . .
H56A H 0.121254 0.255785 1.046164 0.065 Uiso 1 1 calc R U . . .
H56B H 0.170920 0.326438 1.022029 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2139(3) 0.5533(2) 0.5907(2) 0.0598(10) Uani 1 1 d . . . . .
H41 H 0.258091 0.567165 0.545487 0.072 Uiso 1 1 calc R U . . .
C47 C 0.1092(2) 0.3387(2) 0.64653(18) 0.0460(7) Uani 1 1 d . . . . .
H47A H 0.045563 0.331373 0.673457 0.069 Uiso 1 1 calc R U . . .
H47B H 0.141781 0.303959 0.605472 0.069 Uiso 1 1 calc R U . . .
H47C H 0.101298 0.395322 0.626768 0.069 Uiso 1 1 calc R U . . .
C23 C 0.7168(3) 0.0766(3) 0.45423(19) 0.0670(11) Uani 1 1 d . . . . .
H23A H 0.713480 0.021048 0.463561 0.100 Uiso 1 1 calc R U . . .
H23B H 0.651320 0.114282 0.469658 0.100 Uiso 1 1 calc R U . . .
H23C H 0.747261 0.088412 0.401107 0.100 Uiso 1 1 calc R U . . .
C33 C 0.7185(3) 0.0029(3) 0.96661(18) 0.0657(11) Uani 1 1 d . . . . .
H33A H 0.771175 -0.047305 0.968020 0.099 Uiso 1 1 calc R U . . .
H33B H 0.676734 0.013993 1.017343 0.099 Uiso 1 1 calc R U . . .
H33C H 0.680477 -0.002719 0.937752 0.099 Uiso 1 1 calc R U . . .
C36 C 0.0109(3) 0.4940(2) 0.7952(2) 0.0622(10) Uani 1 1 d . . . . .
H36 H 0.044750 0.442972 0.820337 0.075 Uiso 1 1 calc R U . . .
C20 C 0.7154(3) 0.2520(2) 0.6326(2) 0.0636(10) Uani 1 1 d . . . . .
H20A H 0.699105 0.240919 0.686687 0.095 Uiso 1 1 calc R U . . .
H20B H 0.785291 0.229734 0.609988 0.095 Uiso 1 1 calc R U . . .
H20C H 0.695488 0.310539 0.619577 0.095 Uiso 1 1 calc R U . . .
C58 C 0.0786(3) 0.2587(2) 0.9272(2) 0.0653(11) Uani 1 1 d . . . . .
H58A H 0.047325 0.285147 0.888734 0.098 Uiso 1 1 calc R U . . .
H58B H 0.132552 0.211076 0.908557 0.098 Uiso 1 1 calc R U . . .
H58C H 0.031530 0.241839 0.971453 0.098 Uiso 1 1 calc R U . . .
C22 C 0.7810(3) 0.1687(3) 0.48433(19) 0.0612(11) Uani 1 1 d . . . . .
H22A H 0.798731 0.185242 0.430325 0.073 Uiso 1 1 calc R U . . .
H22B H 0.833550 0.168815 0.502212 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5424(3) -0.0623(2) 0.89282(18) 0.0531(9) Uani 1 1 d . . . . .
H10A H 0.481692 -0.022446 0.916700 0.080 Uiso 1 1 calc R U . . .
H10B H 0.549733 -0.113349 0.924591 0.080 Uiso 1 1 calc R U . . .
H10C H 0.596715 -0.042099 0.885265 0.080 Uiso 1 1 calc R U . . .
C28 C 1.0059(3) 0.1418(3) 0.69102(19) 0.0742(13) Uani 1 1 d . . . . .
H28A H 1.048419 0.087512 0.678104 0.111 Uiso 1 1 calc R U . . .
H28B H 0.959845 0.161040 0.662520 0.111 Uiso 1 1 calc R U . . .
H28C H 1.044822 0.178708 0.679233 0.111 Uiso 1 1 calc R U . . .
C31 C 0.8232(3) 0.1046(3) 0.98981(19) 0.0629(10) Uani 1 1 d . . . . .
H31A H 0.851467 0.149079 0.969395 0.094 Uiso 1 1 calc R U . . .
H31B H 0.772268 0.118183 1.036959 0.094 Uiso 1 1 calc R U . . .
H31C H 0.873460 0.055111 0.998287 0.094 Uiso 1 1 calc R U . . .
C26 C 1.0639(3) -0.0634(3) 0.7530(2) 0.0709(12) Uani 1 1 d . . . . .
H26A H 1.098002 -0.026569 0.754284 0.106 Uiso 1 1 calc R U . . .
H26B H 1.103991 -0.119447 0.758901 0.106 Uiso 1 1 calc R U . . .
H26C H 1.050876 -0.053364 0.705263 0.106 Uiso 1 1 calc R U . . .
C39 C 0.0674(3) 0.5923(2) 0.6888(2) 0.0652(11) Uani 1 1 d . . . . .
H39 H 0.010792 0.633353 0.711140 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1319(3) 0.6116(2) 0.6231(3) 0.0699(12) Uani 1 1 d . . . . .
H40 H 0.119284 0.665491 0.600367 0.084 Uiso 1 1 calc R U . . .
C2 C 0.8258(3) -0.1650(3) 0.5860(2) 0.0696(12) Uani 1 1 d . . . . .
H2 H 0.794215 -0.108241 0.568563 0.084 Uiso 1 1 calc R U . . .
C65 C 0.3790(3) 0.5071(3) 0.9759(2) 0.0668(11) Uani 1 1 d . . . . .
H65A H 0.445145 0.472412 0.955432 0.100 Uiso 1 1 calc R U . . .
H65B H 0.369707 0.518553 1.026100 0.100 Uiso 1 1 calc R U . . .
H65C H 0.333056 0.479517 0.978064 0.100 Uiso 1 1 calc R U . . .
C5 C 0.8042(3) -0.2504(2) 0.7093(3) 0.0756(13) Uani 1 1 d . . . . .
H5 H 0.863531 -0.288794 0.686689 0.091 Uiso 1 1 calc R U . . .
C25 C 0.8884(3) -0.1186(2) 0.8225(2) 0.0674(11) Uani 1 1 d . . . . .
H25A H 0.826418 -0.112065 0.861911 0.101 Uiso 1 1 calc R U . . .
H25B H 0.877481 -0.107973 0.773966 0.101 Uiso 1 1 calc R U . . .
H25C H 0.930595 -0.174055 0.827603 0.101 Uiso 1 1 calc R U . . .
C60 C 0.5904(3) 0.4754(3) 0.8210(3) 0.0690(11) Uani 1 1 d . . . . .
H60A H 0.572299 0.493766 0.870218 0.104 Uiso 1 1 calc R U . . .
H60B H 0.574742 0.425077 0.826277 0.104 Uiso 1 1 calc R U . . .
H60C H 0.660006 0.465903 0.796843 0.104 Uiso 1 1 calc R U . . .
C66 C 0.4368(3) 0.6591(3) 0.9250(2) 0.0701(11) Uani 1 1 d . . . . .
H66A H 0.504893 0.629322 0.903072 0.105 Uiso 1 1 calc R U . . .
H66B H 0.422328 0.713516 0.899401 0.105 Uiso 1 1 calc R U . . .
H66C H 0.424275 0.662977 0.977807 0.105 Uiso 1 1 calc R U . . .
C37 C -0.0305(3) 0.5596(3) 0.8490(3) 0.0840(15) Uani 1 1 d . . . . .
H37A H -0.076893 0.543676 0.894202 0.126 Uiso 1 1 calc R U . . .
H37B H 0.022080 0.566493 0.861693 0.126 Uiso 1 1 calc R U . . .
H37C H -0.063185 0.610749 0.825409 0.126 Uiso 1 1 calc R U . . .
C61 C 0.5701(3) 0.6440(3) 0.7403(3) 0.0793(13) Uani 1 1 d . . . . .
H61A H 0.535106 0.686239 0.709950 0.119 Uiso 1 1 calc R U . . .
H61B H 0.560766 0.665297 0.786351 0.119 Uiso 1 1 calc R U . . .
H61C H 0.639112 0.627133 0.712616 0.119 Uiso 1 1 calc R U . . .
C3 C 0.9290(3) -0.1712(3) 0.5768(3) 0.0841(14) Uani 1 1 d . . . . .
H3A H 0.929335 -0.135430 0.609351 0.126 Uiso 1 1 calc R U . . .
H3B H 0.963676 -0.227139 0.590133 0.126 Uiso 1 1 calc R U . . .
H3C H 0.960825 -0.155118 0.525056 0.126 Uiso 1 1 calc R U . . .
C45 C 0.3188(3) 0.3799(3) 0.5202(2) 0.0706(11) Uani 1 1 d . . . . .
H45A H 0.263116 0.359020 0.537851 0.106 Uiso 1 1 calc R U . . .
H45B H 0.309787 0.423993 0.481052 0.106 Uiso 1 1 calc R U . . .
H45C H 0.377761 0.336363 0.500194 0.106 Uiso 1 1 calc R U . . .
C59 C 0.5635(3) 0.5120(3) 0.6716(2) 0.0715(12) Uani 1 1 d . . . . .
H59A H 0.530375 0.550779 0.638166 0.107 Uiso 1 1 calc R U . . .
H59B H 0.633492 0.501980 0.649595 0.107 Uiso 1 1 calc R U . . .
H59C H 0.548229 0.461153 0.679029 0.107 Uiso 1 1 calc R U . . .
C7 C 0.6721(3) -0.2091(2) 0.8166(2) 0.0624(10) Uani 1 1 d . . . . .
H7 H 0.640177 -0.219113 0.867896 0.075 Uiso 1 1 calc R U . . .
C028 C 0.2310(3) 0.6659(3) 0.9587(3) 0.0807(13) Uani 1 1 d . . . . .
H02A H 0.216395 0.717787 0.928783 0.121 Uiso 1 1 calc R U . . .
H02B H 0.186607 0.636662 0.960960 0.121 Uiso 1 1 calc R U . . .
H02C H 0.223258 0.675699 1.008997 0.121 Uiso 1 1 calc R U . . .
C29 C 1.0304(3) 0.1130(3) 0.8429(2) 0.0837(16) Uani 1 1 d . . . . .
H29A H 1.072891 0.057550 0.835172 0.126 Uiso 1 1 calc R U . . .
H29B H 1.068959 0.150641 0.823531 0.126 Uiso 1 1 calc R U . . .
H29C H 0.997490 0.117708 0.896166 0.126 Uiso 1 1 calc R U . . .
C27 C 0.9816(3) -0.0772(3) 0.9184(2) 0.0726(12) Uani 1 1 d . . . . .
H27A H 0.922929 -0.069334 0.961281 0.109 Uiso 1 1 calc R U . . .
H27B H 1.019948 -0.134363 0.919296 0.109 Uiso 1 1 calc R U . . .
H27C H 1.019772 -0.044217 0.920626 0.109 Uiso 1 1 calc R U . . .
C63 C 0.1874(3) 0.6873(3) 0.7833(3) 0.0906(17) Uani 1 1 d . . . . .
H63A H 0.155727 0.690912 0.836825 0.136 Uiso 1 1 calc R U . . .
H63B H 0.157063 0.736487 0.756140 0.136 Uiso 1 1 calc R U . . .
H63C H 0.180751 0.640199 0.768723 0.136 Uiso 1 1 calc R U . . .
C32 C 0.6665(3) 0.1830(3) 0.9207(3) 0.0817(14) Uani 1 1 d . . . . .
H32A H 0.691781 0.228791 0.897644 0.123 Uiso 1 1 calc R U . . .
H32B H 0.628811 0.176492 0.892110 0.123 Uiso 1 1 calc R U . . .
H32C H 0.625068 0.193205 0.971701 0.123 Uiso 1 1 calc R U . . .
C64 C 0.3266(3) 0.7735(2) 0.7794(3) 0.0811(14) Uani 1 1 d . . . . .
H64A H 0.394666 0.769616 0.768216 0.122 Uiso 1 1 calc R U . . .
H64B H 0.297079 0.818332 0.747850 0.122 Uiso 1 1 calc R U . . .
H64C H 0.292450 0.783037 0.831741 0.122 Uiso 1 1 calc R U . . .
C6 C 0.7557(3) -0.2653(3) 0.7826(3) 0.0798(14) Uani 1 1 d . . . . .
H6 H 0.780128 -0.314513 0.809641 0.096 Uiso 1 1 calc R U . . .
C30 C 0.8606(4) 0.2439(3) 0.8104(3) 0.0953(17) Uani 1 1 d . . . . .
H30A H 0.811267 0.259412 0.785157 0.143 Uiso 1 1 calc R U . . .
H30B H 0.829198 0.247454 0.863920 0.143 Uiso 1 1 calc R U . . .
H30C H 0.900666 0.280388 0.791286 0.143 Uiso 1 1 calc R U . . .
C62 C 0.3678(4) 0.6704(3) 0.6587(3) 0.0992(18) Uani 1 1 d . . . . .
H62A H 0.437081 0.664507 0.642435 0.149 Uiso 1 1 calc R U . . .
H62B H 0.358119 0.623553 0.646161 0.149 Uiso 1 1 calc R U . . .
H62C H 0.334432 0.719840 0.633578 0.149 Uiso 1 1 calc R U . . .
C35 C -0.0725(4) 0.4792(4) 0.7810(3) 0.1076(19) Uani 1 1 d . . . . .
H35A H -0.118204 0.467021 0.828525 0.161 Uiso 1 1 calc R U . . .
H35B H -0.105507 0.527735 0.754642 0.161 Uiso 1 1 calc R U . . .
H35C H -0.047270 0.433498 0.750770 0.161 Uiso 1 1 calc R U . . .
C1 C 0.8248(5) -0.2200(6) 0.5360(4) 0.157(3) Uani 1 1 d . . . . .
H1A H 0.757813 -0.215767 0.542143 0.236 Uiso 1 1 calc R U . . .
H1B H 0.856532 -0.203962 0.484195 0.236 Uiso 1 1 calc R U . . .
H1C H 0.859383 -0.275982 0.549271 0.236 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S2 2.9073(7) . ?
Yb1 S1 2.8565(7) . ?
Yb1 N4 2.408(2) . ?
Yb1 N3 2.581(2) . ?
Yb1 N1 2.397(2) . ?
Yb1 N2 2.620(2) . ?
Yb2 S4 2.8881(8) . ?
Yb2 S3 2.8433(8) . ?
Yb2 N5 2.415(2) . ?
Yb2 N6 2.572(2) . ?
Yb2 N7 2.617(2) . ?
Yb2 N8 2.409(2) . ?
S2 Si1 2.0124(10) . ?
S1 Si1 2.0062(10) . ?
S4 Si8 2.0129(11) . ?
Si8 S3 2.0018(11) . ?
Si8 C67 1.854(3) . ?
Si1 C34 1.863(3) . ?
Si2 C34 1.927(3) . ?
Si2 C33 1.868(4) . ?
Si2 C31 1.882(4) . ?
Si2 C32 1.878(4) . ?
Si3 C34 1.930(3) . ?
Si3 C26 1.868(4) . ?
Si3 C25 1.870(4) . ?
Si3 C27 1.885(4) . ?
Si6 C67 1.933(3) . ?
Si6 C60 1.868(4) . ?
Si6 C61 1.886(4) . ?
Si6 C59 1.876(4) . ?
Si5 C67 1.929(3) . ?
Si5 C65 1.873(4) . ?
Si5 C66 1.875(4) . ?
Si5 C028 1.869(4) . ?
Si4 C34 1.905(3) . ?
Si4 C28 1.877(4) . ?
Si4 C29 1.877(4) . ?
Si4 C30 1.865(5) . ?
Si7 C67 1.922(3) . ?
Si7 C63 1.863(5) . ?
Si7 C64 1.878(4) . ?
Si7 C62 1.864(5) . ?
N4 C16 1.324(4) . ?
N4 C18 1.471(4) . ?
N5 C50 1.319(4) . ?
N5 C52 1.479(3) . ?
N6 C53 1.475(4) . ?
N6 C54 1.467(4) . ?
N6 C55 1.483(4) . ?
N3 C19 1.487(4) . ?
N3 C21 1.476(4) . ?
N3 C20 1.475(5) . ?
N1 C13 1.335(4) . ?
N1 C12 1.438(3) . ?
N7 C57 1.487(4) . ?
N7 C56 1.469(4) . ?
N7 C58 1.458(5) . ?
N8 C43 1.439(3) . ?
N8 C48 1.329(4) . ?
N2 C24 1.483(4) . ?
N2 C23 1.464(5) . ?
N2 C22 1.475(5) . ?
C50 C49 1.419(4) . ?
C50 C51 1.521(4) . ?
C43 C42 1.406(4) . ?
C43 C38 1.407(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.411(4) . ?
C16 C15 1.406(4) . ?
C16 C17 1.519(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.510(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C13 C15 1.405(4) . ?
C13 C14 1.525(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.498(5) . ?
C15 H15 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C8 1.516(4) . ?
C9 C11 1.526(4) . ?
C9 C10 1.519(5) . ?
C48 C47 1.518(4) . ?
C42 C44 1.531(5) . ?
C42 C41 1.392(4) . ?
C12 C8 1.410(4) . ?
C12 C4 1.399(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C8 C7 1.397(4) . ?
C38 C36 1.510(5) . ?
C38 C39 1.403(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.513(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C46 1.524(5) . ?
C44 C45 1.517(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C4 C2 1.524(5) . ?
C4 C5 1.402(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C41 H41 0.9500 . ?
C41 C40 1.365(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.529(6) . ?
C36 C35 1.525(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.377(6) . ?
C40 H40 0.9500 . ?
C2 H2 1.0000 . ?
C2 C3 1.511(6) . ?
C2 C1 1.511(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.369(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.368(6) . ?
C028 H02A 0.9800 . ?
C028 H02B 0.9800 . ?
C028 H02C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C6 H6 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
S1 Yb1 S2 73.452(19) . . ?
N4 Yb1 S2 162.54(6) . . ?
N4 Yb1 S1 103.90(6) . . ?
N4 Yb1 N3 70.21(8) . . ?
N4 Yb1 N2 89.47(7) . . ?
N3 Yb1 S2 92.37(6) . . ?
N3 Yb1 S1 88.50(6) . . ?
N3 Yb1 N2 71.05(9) . . ?
N1 Yb1 S2 118.58(5) . . ?
N1 Yb1 S1 100.95(6) . . ?
N1 Yb1 N4 78.86(8) . . ?
N1 Yb1 N3 149.02(8) . . ?
N1 Yb1 N2 107.62(9) . . ?
N2 Yb1 S2 85.84(6) . . ?
N2 Yb1 S1 150.35(7) . . ?
S3 Yb2 S4 73.83(2) . . ?
N5 Yb2 S4 165.86(6) . . ?
N5 Yb2 S3 101.91(5) . . ?
N5 Yb2 N6 70.08(8) . . ?
N5 Yb2 N7 90.63(8) . . ?
N6 Yb2 S4 96.08(6) . . ?
N6 Yb2 S3 87.64(5) . . ?
N6 Yb2 N7 71.54(7) . . ?
N7 Yb2 S4 87.50(6) . . ?
N7 Yb2 S3 150.50(6) . . ?
N8 Yb2 S4 114.48(6) . . ?
N8 Yb2 S3 100.92(6) . . ?
N8 Yb2 N5 79.43(7) . . ?
N8 Yb2 N6 149.44(8) . . ?
N8 Yb2 N7 107.63(8) . . ?
Si1 S2 Yb1 83.47(3) . . ?
Si1 S1 Yb1 84.93(3) . . ?
Si8 S4 Yb2 83.21(3) . . ?
S3 Si8 S4 118.08(5) . . ?
C67 Si8 S4 120.77(11) . . ?
C67 Si8 S3 121.11(11) . . ?
S1 Si1 S2 118.13(5) . . ?
C34 Si1 S2 120.70(9) . . ?
C34 Si1 S1 121.11(9) . . ?
Si8 S3 Yb2 84.59(3) . . ?
C33 Si2 C34 111.18(16) . . ?
C33 Si2 C31 105.73(18) . . ?
C33 Si2 C32 108.0(2) . . ?
C31 Si2 C34 112.62(15) . . ?
C32 Si2 C34 114.66(17) . . ?
C32 Si2 C31 104.1(2) . . ?
C26 Si3 C34 113.23(15) . . ?
C26 Si3 C25 105.9(2) . . ?
C26 Si3 C27 105.57(19) . . ?
C25 Si3 C34 111.39(16) . . ?
C25 Si3 C27 107.88(19) . . ?
C27 Si3 C34 112.41(17) . . ?
C60 Si6 C67 110.88(16) . . ?
C60 Si6 C61 108.3(2) . . ?
C60 Si6 C59 105.0(2) . . ?
C61 Si6 C67 112.01(18) . . ?
C59 Si6 C67 116.33(17) . . ?
C59 Si6 C61 103.6(2) . . ?
C65 Si5 C67 110.78(16) . . ?
C65 Si5 C66 106.30(19) . . ?
C66 Si5 C67 113.27(17) . . ?
C028 Si5 C67 113.89(19) . . ?
C028 Si5 C65 106.2(2) . . ?
C028 Si5 C66 105.8(2) . . ?
C28 Si4 C34 114.99(15) . . ?
C29 Si4 C34 111.10(15) . . ?
C29 Si4 C28 106.52(19) . . ?
C30 Si4 C34 111.5(2) . . ?
C30 Si4 C28 105.3(2) . . ?
C30 Si4 C29 106.8(3) . . ?
C63 Si7 C67 113.54(16) . . ?
C63 Si7 C64 107.5(2) . . ?
C63 Si7 C62 104.4(3) . . ?
C64 Si7 C67 112.05(16) . . ?
C62 Si7 C67 111.93(19) . . ?
C62 Si7 C64 106.8(2) . . ?
C16 N4 Yb1 125.06(18) . . ?
C16 N4 C18 116.4(2) . . ?
C18 N4 Yb1 116.74(18) . . ?
C50 N5 Yb2 125.24(17) . . ?
C50 N5 C52 116.7(2) . . ?
C52 N5 Yb2 116.75(18) . . ?
C53 N6 Yb2 102.13(16) . . ?
C53 N6 C55 112.5(2) . . ?
C54 N6 Yb2 115.23(17) . . ?
C54 N6 C53 108.8(2) . . ?
C54 N6 C55 109.8(3) . . ?
C55 N6 Yb2 108.31(17) . . ?
C19 N3 Yb1 100.67(17) . . ?
C21 N3 Yb1 108.9(2) . . ?
C21 N3 C19 111.9(2) . . ?
C20 N3 Yb1 116.60(19) . . ?
C20 N3 C19 108.4(3) . . ?
C20 N3 C21 110.1(3) . . ?
C13 N1 Yb1 126.53(18) . . ?
C13 N1 C12 116.4(2) . . ?
C12 N1 Yb1 117.04(17) . . ?
C57 N7 Yb2 115.64(19) . . ?
C56 N7 Yb2 105.50(18) . . ?
C56 N7 C57 106.4(3) . . ?
C58 N7 Yb2 108.39(19) . . ?
C58 N7 C57 106.9(3) . . ?
C58 N7 C56 114.2(3) . . ?
C43 N8 Yb2 114.92(18) . . ?
C48 N8 Yb2 125.79(17) . . ?
C48 N8 C43 119.1(2) . . ?
C24 N2 Yb1 113.02(19) . . ?
C23 N2 Yb1 110.8(2) . . ?
C23 N2 C24 108.6(3) . . ?
C23 N2 C22 111.5(3) . . ?
C22 N2 Yb1 105.90(19) . . ?
C22 N2 C24 106.9(3) . . ?
N5 C50 C49 125.2(3) . . ?
N5 C50 C51 120.3(3) . . ?
C49 C50 C51 114.5(3) . . ?
Si1 C34 Si2 110.10(13) . . ?
Si1 C34 Si3 102.41(14) . . ?
Si1 C34 Si4 111.93(13) . . ?
Si2 C34 Si3 110.87(13) . . ?
Si4 C34 Si2 110.70(15) . . ?
Si4 C34 Si3 110.57(13) . . ?
C42 C43 N8 119.5(3) . . ?
C42 C43 C38 120.1(3) . . ?
C38 C43 N8 120.2(3) . . ?
C50 C49 H49 114.3 . . ?
C48 C49 C50 131.4(3) . . ?
C48 C49 H49 114.3 . . ?
N4 C16 C15 125.1(2) . . ?
N4 C16 C17 120.3(3) . . ?
C15 C16 C17 114.6(3) . . ?
N6 C53 H53A 108.7 . . ?
N6 C53 H53B 108.7 . . ?
N6 C53 C52 114.2(2) . . ?
H53A C53 H53B 107.6 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
Si8 C67 Si6 111.18(15) . . ?
Si8 C67 Si5 105.19(14) . . ?
Si8 C67 Si7 108.26(14) . . ?
Si5 C67 Si6 110.73(14) . . ?
Si7 C67 Si6 110.24(14) . . ?
Si7 C67 Si5 111.11(16) . . ?
N6 C54 H54A 109.5 . . ?
N6 C54 H54B 109.5 . . ?
N6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C52 C53 111.7(2) . . ?
N5 C52 H52A 109.3 . . ?
N5 C52 H52B 109.3 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
N1 C13 C15 124.6(3) . . ?
N1 C13 C14 120.7(3) . . ?
C15 C13 C14 114.7(3) . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
N3 C19 C18 114.3(3) . . ?
H19A C19 H19B 107.6 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C16 C15 H15 114.5 . . ?
C13 C15 C16 131.0(3) . . ?
C13 C15 H15 114.5 . . ?
N4 C18 C19 111.6(2) . . ?
N4 C18 H18A 109.3 . . ?
N4 C18 H18B 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C8 C9 H9 107.3 . . ?
C8 C9 C11 112.6(3) . . ?
C8 C9 C10 112.7(3) . . ?
C11 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C10 C9 C11 109.4(3) . . ?
N8 C48 C49 124.7(3) . . ?
N8 C48 C47 121.4(2) . . ?
C49 C48 C47 113.8(3) . . ?
C43 C42 C44 121.9(3) . . ?
C41 C42 C43 119.1(3) . . ?
C41 C42 C44 119.0(3) . . ?
C8 C12 N1 118.9(2) . . ?
C4 C12 N1 120.5(3) . . ?
C4 C12 C8 120.6(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C12 C8 C9 122.3(2) . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 C12 118.2(3) . . ?
C43 C38 C36 121.9(3) . . ?
C39 C38 C43 118.1(3) . . ?
C39 C38 C36 120.0(3) . . ?
N6 C55 H55A 109.3 . . ?
N6 C55 H55B 109.3 . . ?
N6 C55 C56 111.6(2) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
N7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C42 C44 H44 107.6 . . ?
C46 C44 C42 112.5(3) . . ?
C46 C44 H44 107.6 . . ?
C45 C44 C42 112.1(3) . . ?
C45 C44 H44 107.6 . . ?
C45 C44 C46 109.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C12 C4 C2 122.2(3) . . ?
C12 C4 C5 118.1(3) . . ?
C5 C4 C2 119.8(3) . . ?
N3 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
N3 C21 C22 111.3(3) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
N7 C56 C55 113.7(3) . . ?
N7 C56 H56A 108.8 . . ?
N7 C56 H56B 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.3(3) . . ?
C40 C41 H41 119.3 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C36 H36 107.7 . . ?
C38 C36 C37 113.5(4) . . ?
C38 C36 C35 111.4(3) . . ?
C37 C36 H36 107.7 . . ?
C35 C36 H36 107.7 . . ?
C35 C36 C37 108.7(3) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C58 H58A 109.5 . . ?
N7 C58 H58B 109.5 . . ?
N7 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N2 C22 C21 113.4(3) . . ?
N2 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C4 C2 H2 107.2 . . ?
C3 C2 C4 112.3(4) . . ?
C3 C2 H2 107.2 . . ?
C3 C2 C1 109.7(4) . . ?
C1 C2 C4 113.0(4) . . ?
C1 C2 H2 107.2 . . ?
Si5 C65 H65A 109.5 . . ?
Si5 C65 H65B 109.5 . . ?
Si5 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si5 C66 H66A 109.5 . . ?
Si5 C66 H66B 109.5 . . ?
Si5 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si6 C59 H59A 109.5 . . ?
Si6 C59 H59B 109.5 . . ?
Si6 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.2 . . ?
Si5 C028 H02A 109.5 . . ?
Si5 C028 H02B 109.5 . . ?
Si5 C028 H02C 109.5 . . ?
H02A C028 H02B 109.5 . . ?
H02A C028 H02C 109.5 . . ?
H02B C028 H02C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si7 C63 H63A 109.5 . . ?
Si7 C63 H63B 109.5 . . ?
Si7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7 C64 H64A 109.5 . . ?
Si7 C64 H64B 109.5 . . ?
Si7 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si7 C62 H62A 109.5 . . ?
Si7 C62 H62B 109.5 . . ?
Si7 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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 N4 C16 C15 21.4(4) . . . . ?
Yb1 N4 C16 C17 -160.22(19) . . . . ?
Yb1 N4 C18 C19 -8.8(3) . . . . ?
Yb1 N3 C19 C18 -56.6(2) . . . . ?
Yb1 N3 C21 C22 -43.6(3) . . . . ?
Yb1 N1 C13 C15 -11.8(4) . . . . ?
Yb1 N1 C13 C14 167.6(2) . . . . ?
Yb1 N1 C12 C8 97.0(3) . . . . ?
Yb1 N1 C12 C4 -82.8(3) . . . . ?
Yb1 N2 C22 C21 -46.9(3) . . . . ?
Yb2 N5 C50 C49 17.5(4) . . . . ?
Yb2 N5 C50 C51 -163.16(18) . . . . ?
Yb2 N5 C52 C53 -8.2(3) . . . . ?
Yb2 N6 C53 C52 -55.5(2) . . . . ?
Yb2 N6 C55 C56 -43.3(3) . . . . ?
Yb2 N7 C56 C55 -46.8(3) . . . . ?
Yb2 N8 C43 C42 101.2(3) . . . . ?
Yb2 N8 C43 C38 -74.1(3) . . . . ?
Yb2 N8 C48 C49 -15.3(4) . . . . ?
Yb2 N8 C48 C47 163.3(2) . . . . ?
S2 Si1 C34 Si2 -177.37(9) . . . . ?
S2 Si1 C34 Si3 -59.40(13) . . . . ?
S2 Si1 C34 Si4 59.06(17) . . . . ?
S1 Si1 C34 Si2 -0.02(18) . . . . ?
S1 Si1 C34 Si3 117.95(10) . . . . ?
S1 Si1 C34 Si4 -123.60(11) . . . . ?
S4 Si8 C67 Si6 164.26(9) . . . . ?
S4 Si8 C67 Si5 44.36(16) . . . . ?
S4 Si8 C67 Si7 -74.50(16) . . . . ?
S3 Si8 C67 Si6 -13.32(18) . . . . ?
S3 Si8 C67 Si5 -133.22(11) . . . . ?
S3 Si8 C67 Si7 107.92(14) . . . . ?
N4 C16 C15 C13 7.2(5) . . . . ?
N5 C50 C49 C48 8.8(5) . . . . ?
N6 C53 C52 N5 46.1(3) . . . . ?
N6 C55 C56 N7 65.5(4) . . . . ?
N3 C19 C18 N4 47.8(3) . . . . ?
N3 C21 C22 N2 65.4(4) . . . . ?
N1 C13 C15 C16 -12.9(5) . . . . ?
N1 C12 C8 C9 -4.7(4) . . . . ?
N1 C12 C8 C7 175.1(3) . . . . ?
N1 C12 C4 C2 4.7(5) . . . . ?
N1 C12 C4 C5 -175.2(3) . . . . ?
N8 C43 C42 C44 2.6(5) . . . . ?
N8 C43 C42 C41 -178.3(3) . . . . ?
N8 C43 C38 C36 -3.4(5) . . . . ?
N8 C43 C38 C39 177.9(3) . . . . ?
C50 N5 C52 C53 -175.6(2) . . . . ?
C50 C49 C48 N8 -10.1(5) . . . . ?
C50 C49 C48 C47 171.2(3) . . . . ?
C43 N8 C48 C49 169.8(2) . . . . ?
C43 N8 C48 C47 -11.6(4) . . . . ?
C43 C42 C44 C46 -137.7(3) . . . . ?
C43 C42 C44 C45 98.7(4) . . . . ?
C43 C42 C41 C40 1.5(6) . . . . ?
C43 C38 C36 C37 141.2(3) . . . . ?
C43 C38 C36 C35 -95.6(4) . . . . ?
C43 C38 C39 C40 -0.9(6) . . . . ?
C16 N4 C18 C19 -174.4(2) . . . . ?
C53 N6 C55 C56 -155.5(3) . . . . ?
C54 N6 C53 C52 -177.7(2) . . . . ?
C54 N6 C55 C56 83.3(3) . . . . ?
C52 N5 C50 C49 -176.3(2) . . . . ?
C52 N5 C50 C51 3.0(4) . . . . ?
C13 N1 C12 C8 -85.6(3) . . . . ?
C13 N1 C12 C4 94.6(4) . . . . ?
C19 N3 C21 C22 -154.0(3) . . . . ?
C18 N4 C16 C15 -174.3(2) . . . . ?
C18 N4 C16 C17 4.0(4) . . . . ?
C9 C8 C7 C6 -178.8(4) . . . . ?
C48 N8 C43 C42 -83.4(3) . . . . ?
C48 N8 C43 C38 101.3(3) . . . . ?
C42 C43 C38 C36 -178.7(3) . . . . ?
C42 C43 C38 C39 2.6(5) . . . . ?
C42 C41 C40 C39 0.2(7) . . . . ?
C12 N1 C13 C15 171.1(3) . . . . ?
C12 N1 C13 C14 -9.4(4) . . . . ?
C12 C8 C7 C6 1.4(6) . . . . ?
C12 C4 C2 C3 126.7(4) . . . . ?
C12 C4 C2 C1 -108.5(5) . . . . ?
C12 C4 C5 C6 -1.2(7) . . . . ?
C51 C50 C49 C48 -170.6(3) . . . . ?
C8 C12 C4 C2 -175.1(3) . . . . ?
C8 C12 C4 C5 5.0(5) . . . . ?
C8 C7 C6 C5 2.3(7) . . . . ?
C38 C43 C42 C44 177.9(3) . . . . ?
C38 C43 C42 C41 -2.9(5) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C55 N6 C53 C52 60.5(3) . . . . ?
C57 N7 C56 C55 -170.1(3) . . . . ?
C24 N2 C22 C21 -167.6(3) . . . . ?
C44 C42 C41 C40 -179.4(4) . . . . ?
C14 C13 C15 C16 167.7(3) . . . . ?
C17 C16 C15 C13 -171.2(3) . . . . ?
C11 C9 C8 C12 100.0(3) . . . . ?
C11 C9 C8 C7 -79.7(4) . . . . ?
C4 C12 C8 C9 175.1(3) . . . . ?
C4 C12 C8 C7 -5.1(5) . . . . ?
C4 C5 C6 C7 -2.4(8) . . . . ?
C21 N3 C19 C18 58.9(3) . . . . ?
C41 C42 C44 C46 43.2(4) . . . . ?
C41 C42 C44 C45 -80.4(4) . . . . ?
C23 N2 C22 C21 73.8(4) . . . . ?
C36 C38 C39 C40 -179.6(4) . . . . ?
C20 N3 C19 C18 -179.5(3) . . . . ?
C20 N3 C21 C22 85.4(4) . . . . ?
C58 N7 C56 C55 72.1(4) . . . . ?
C10 C9 C8 C12 -135.7(3) . . . . ?
C10 C9 C8 C7 44.5(4) . . . . ?
C39 C38 C36 C37 -40.2(5) . . . . ?
C39 C38 C36 C35 83.0(5) . . . . ?
C2 C4 C5 C6 178.8(4) . . . . ?
C5 C4 C2 C3 -53.4(6) . . . . ?
C5 C4 C2 C1 71.4(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 5 electrons were 
found in a volume of 756Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
0.11[CH3OH] per Asymmetric Unit 
which account for 4 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.051 0.214 0.315 22.8 0.0 ?
2 0.000 0.500 0.500 541.6 4.9 '0.22 CH3OH'
3 0.051 0.786 0.685 22.8 0.0 ?
4 0.236 0.008 0.744 70.4 0.0 ?
5 0.482 0.772 0.556 14.0 0.0 ?
6 0.518 0.228 0.444 14.0 0.0 ?
7 0.764 -0.008 0.256 70.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  
;
A solvent mask was calculated and 55 electrons were 
found in a volume of 412Å³ in 6 voids per unit cell. 
This is consistent with the presence of 
0.56[C6H14], 1[], 1[], 0.5[], 1.5[], 0.5[] per Asymmetric Unit 
which account for 56 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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 2.757
_oxdiff_exptl_absorpt_empirical_full_min 0.153
