# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2183252'
loop_
_audit_author_name
_audit_author_address
'Liu Ziyu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
#Added by publCIF
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H31 N'
_chemical_formula_sum            'C20 H31 N'
_chemical_formula_weight         285.46
_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 0.0033 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'

_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                   9.1502(3)
_cell_length_b                   11.2150(4)
_cell_length_c                   18.2270(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.360(3)
_cell_angle_gamma                90
_cell_volume                     1839.95(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.8350
_cell_measurement_theta_min      2.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3305
_reflns_number_total             4220
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+0.1213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1408
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
1.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13)
1.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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
N1 N 0.42342(9) 0.37906(8) 0.32350(5) 0.0228(2) Uani 1 1 d . . . . .
C1 C 0.51086(12) 0.49620(10) 0.33762(6) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.56422(13) 0.50561(11) 0.26290(7) 0.0324(3) Uani 1 1 d . . . . .
H2A H 0.6664 0.4789 0.2680 0.039 Uiso 1 1 calc R U . . .
H2B H 0.5584 0.5875 0.2455 0.039 Uiso 1 1 calc R U . . .
C3 C 0.46100(13) 0.42512(11) 0.20757(6) 0.0315(3) Uani 1 1 d . . . . .
C4 C 0.39303(12) 0.33694(11) 0.25564(6) 0.0280(3) Uani 1 1 d . . . . .
C5 C 0.63716(14) 0.48705(12) 0.40427(8) 0.0396(3) Uani 1 1 d . . . . .
H5A H 0.5973 0.4702 0.4484 0.059 Uiso 1 1 calc R U . . .
H5B H 0.6906 0.5611 0.4105 0.059 Uiso 1 1 calc R U . . .
H5C H 0.7033 0.4241 0.3960 0.059 Uiso 1 1 calc R U . . .
C6 C 0.41025(13) 0.59851(11) 0.35203(7) 0.0347(3) Uani 1 1 d . . . . .
H6A H 0.3313 0.6076 0.3099 0.052 Uiso 1 1 calc R U . . .
H6B H 0.4670 0.6709 0.3595 0.052 Uiso 1 1 calc R U . . .
H6C H 0.3691 0.5815 0.3958 0.052 Uiso 1 1 calc R U . . .
C7 C 0.33300(16) 0.49426(14) 0.16013(8) 0.0474(4) Uani 1 1 d . . . . .
H7A H 0.2834 0.5416 0.1921 0.071 Uiso 1 1 calc R U . . .
H7B H 0.2638 0.4391 0.1326 0.071 Uiso 1 1 calc R U . . .
H7C H 0.3718 0.5454 0.1260 0.071 Uiso 1 1 calc R U . . .
C8 C 0.54604(17) 0.35708(14) 0.15598(8) 0.0485(4) Uani 1 1 d . . . . .
H8A H 0.5888 0.4127 0.1258 0.073 Uiso 1 1 calc R U . . .
H8B H 0.4792 0.3049 0.1244 0.073 Uiso 1 1 calc R U . . .
H8C H 0.6236 0.3109 0.1853 0.073 Uiso 1 1 calc R U . . .
C9 C 0.37710(11) 0.31579(10) 0.38493(6) 0.0239(2) Uani 1 1 d . . . . .
C10 C 0.23728(12) 0.33951(10) 0.40298(6) 0.0271(3) Uani 1 1 d . . . . .
C11 C 0.20071(13) 0.27905(11) 0.46439(7) 0.0335(3) Uani 1 1 d . . . . .
H11 H 0.1093 0.2934 0.4782 0.040 Uiso 1 1 calc R U . . .
C12 C 0.29683(14) 0.19882(11) 0.50482(7) 0.0365(3) Uani 1 1 d . . . . .
H12 H 0.2713 0.1618 0.5464 0.044 Uiso 1 1 calc R U . . .
C13 C 0.43116(14) 0.17308(11) 0.48379(7) 0.0333(3) Uani 1 1 d . . . . .
H13 H 0.4942 0.1173 0.5108 0.040 Uiso 1 1 calc R U . . .
C14 C 0.47375(12) 0.22940(10) 0.42273(6) 0.0274(3) Uani 1 1 d . . . . .
C15 C 0.12313(12) 0.41707(11) 0.35451(7) 0.0312(3) Uani 1 1 d . . . . .
H15 H 0.1742 0.4617 0.3204 0.037 Uiso 1 1 calc R U . . .
C16 C 0.04994(15) 0.50730(12) 0.39943(9) 0.0458(4) Uani 1 1 d . . . . .
H16A H -0.0053 0.4657 0.4315 0.069 Uiso 1 1 calc R U . . .
H16B H -0.0160 0.5575 0.3659 0.069 Uiso 1 1 calc R U . . .
H16C H 0.1252 0.5553 0.4291 0.069 Uiso 1 1 calc R U . . .
C17 C 0.00659(14) 0.33790(13) 0.30750(8) 0.0403(3) Uani 1 1 d . . . . .
H17A H 0.0543 0.2851 0.2777 0.060 Uiso 1 1 calc R U . . .
H17B H -0.0639 0.3868 0.2755 0.060 Uiso 1 1 calc R U . . .
H17C H -0.0439 0.2920 0.3397 0.060 Uiso 1 1 calc R U . . .
C18 C 0.61276(12) 0.18914(11) 0.39506(7) 0.0311(3) Uani 1 1 d . . . . .
H18 H 0.6406 0.2528 0.3634 0.037 Uiso 1 1 calc R U . . .
C19 C 0.74567(14) 0.16744(14) 0.45786(8) 0.0465(4) Uani 1 1 d . . . . .
H19A H 0.7631 0.2373 0.4887 0.070 Uiso 1 1 calc R U . . .
H19B H 0.8323 0.1505 0.4367 0.070 Uiso 1 1 calc R U . . .
H19C H 0.7249 0.1009 0.4875 0.070 Uiso 1 1 calc R U . . .
C20 C 0.57820(14) 0.07802(12) 0.34635(8) 0.0411(3) Uani 1 1 d . . . . .
H20A H 0.5463 0.0148 0.3753 0.062 Uiso 1 1 calc R U . . .
H20B H 0.6658 0.0536 0.3283 0.062 Uiso 1 1 calc R U . . .
H20C H 0.5007 0.0959 0.3049 0.062 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
N1 C1 1.5357(14) . ?
N1 C4 1.3063(14) . ?
N1 C9 1.4517(13) . ?
C1 C2 1.5309(16) . ?
C1 C5 1.5222(17) . ?
C1 C6 1.5232(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5431(17) . ?
C3 C4 1.5260(16) . ?
C3 C7 1.5351(17) . ?
C3 C8 1.5281(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.4026(15) . ?
C9 C14 1.4059(16) . ?
C10 C11 1.3997(16) . ?
C10 C15 1.5152(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.3758(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.3822(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.3949(16) . ?
C14 C18 1.5189(16) . ?
C15 H15 0.9800 . ?
C15 C16 1.5297(17) . ?
C15 C17 1.5268(17) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.5323(17) . ?
C18 C20 1.5298(18) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
C4 N1 C1 118.94(9) . . ?
C4 N1 C9 120.77(9) . . ?
C9 N1 C1 120.29(8) . . ?
C2 C1 N1 98.61(8) . . ?
C5 C1 N1 111.97(9) . . ?
C5 C1 C2 113.38(10) . . ?
C6 C1 N1 111.13(8) . . ?
C6 C1 C2 113.63(10) . . ?
C6 C1 C5 107.99(10) . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
C1 C2 C3 106.58(9) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
C4 C3 C2 105.59(9) . . ?
C4 C3 C7 107.60(9) . . ?
C4 C3 C8 109.57(10) . . ?
C7 C3 C2 112.82(11) . . ?
C8 C3 C2 112.01(10) . . ?
C8 C3 C7 109.08(11) . . ?
N1 C4 C3 105.66(10) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 119.57(9) . . ?
C10 C9 C14 122.39(10) . . ?
C14 C9 N1 118.01(9) . . ?
C9 C10 C15 122.30(10) . . ?
C11 C10 C9 117.07(10) . . ?
C11 C10 C15 120.36(10) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.56(11) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.18(11) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.11(11) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C18 122.19(10) . . ?
C13 C14 C9 117.50(10) . . ?
C13 C14 C18 120.08(10) . . ?
C10 C15 H15 107.8 . . ?
C10 C15 C16 112.95(11) . . ?
C10 C15 C17 109.39(10) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 110.87(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 107.5 . . ?
C14 C18 C19 113.50(10) . . ?
C14 C18 C20 109.68(10) . . ?
C19 C18 H18 107.5 . . ?
C20 C18 H18 107.5 . . ?
C20 C18 C19 110.95(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
N1 C1 C2 C3 19.73(10) . . . . ?
N1 C9 C10 C11 -177.76(10) . . . . ?
N1 C9 C10 C15 8.26(16) . . . . ?
N1 C9 C14 C13 177.14(10) . . . . ?
N1 C9 C14 C18 -8.42(16) . . . . ?
C1 N1 C4 C3 0.35(12) . . . . ?
C1 N1 C9 C10 91.47(12) . . . . ?
C1 N1 C9 C14 -90.58(12) . . . . ?
C1 C2 C3 C4 -21.26(12) . . . . ?
C1 C2 C3 C7 95.99(11) . . . . ?
C1 C2 C3 C8 -140.46(11) . . . . ?
C2 C3 C4 N1 12.96(12) . . . . ?
C4 N1 C1 C2 -13.27(12) . . . . ?
C4 N1 C1 C5 -132.86(11) . . . . ?
C4 N1 C1 C6 106.28(11) . . . . ?
C4 N1 C9 C10 -89.26(13) . . . . ?
C4 N1 C9 C14 88.69(13) . . . . ?
C5 C1 C2 C3 138.26(10) . . . . ?
C6 C1 C2 C3 -97.93(11) . . . . ?
C7 C3 C4 N1 -107.76(11) . . . . ?
C8 C3 C4 N1 133.76(11) . . . . ?
C9 N1 C1 C2 166.01(9) . . . . ?
C9 N1 C1 C5 46.42(13) . . . . ?
C9 N1 C1 C6 -74.44(12) . . . . ?
C9 N1 C4 C3 -178.92(9) . . . . ?
C9 C10 C11 C12 -0.73(17) . . . . ?
C9 C10 C15 C16 -134.78(12) . . . . ?
C9 C10 C15 C17 101.22(12) . . . . ?
C9 C14 C18 C19 141.58(12) . . . . ?
C9 C14 C18 C20 -93.70(13) . . . . ?
C10 C9 C14 C13 -4.98(17) . . . . ?
C10 C9 C14 C18 169.47(10) . . . . ?
C10 C11 C12 C13 -2.17(18) . . . . ?
C11 C10 C15 C16 51.44(14) . . . . ?
C11 C10 C15 C17 -72.56(13) . . . . ?
C11 C12 C13 C14 1.54(19) . . . . ?
C12 C13 C14 C9 1.92(17) . . . . ?
C12 C13 C14 C18 -172.65(11) . . . . ?
C13 C14 C18 C19 -44.11(16) . . . . ?
C13 C14 C18 C20 80.61(13) . . . . ?
C14 C9 C10 C11 4.38(16) . . . . ?
C14 C9 C10 C15 -169.59(10) . . . . ?
C15 C10 C11 C12 173.37(11) . . . . ?

_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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2183253'
loop_
_audit_author_name
_audit_author_address
'Ziyu Liu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
#Added by publCIF
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H35 N'
_chemical_formula_sum            'C22 H35 N'
_chemical_formula_weight         313.51
_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 0.0033 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'

_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                   6.9854(4)
_cell_length_b                   11.7951(6)
_cell_length_c                   12.0875(6)
_cell_angle_alpha                89.751(4)
_cell_angle_beta                 88.772(4)
_cell_angle_gamma                85.990(4)
_cell_volume                     993.26(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.8350
_cell_measurement_theta_min      2.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11285
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.664
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3350
_reflns_number_total             4360
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+0.1727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C9(H9A,H9B)
1.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15)
1.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_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
N1 N 0.33316(14) 0.27659(8) 0.75576(8) 0.0210(2) Uani 1 1 d . . . . .
C1 C 0.53660(17) 0.24107(10) 0.71238(10) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.49043(19) 0.15312(11) 0.62584(11) 0.0333(3) Uani 1 1 d . . . . .
H2A H 0.5324 0.0772 0.6505 0.040 Uiso 1 1 calc R U . . .
H2B H 0.5554 0.1680 0.5561 0.040 Uiso 1 1 calc R U . . .
C3 C 0.26974(18) 0.16323(10) 0.61152(10) 0.0253(3) Uani 1 1 d . . . . .
C4 C 0.18702(18) 0.23741(10) 0.70701(9) 0.0240(3) Uani 1 1 d . . . . .
C5 C 0.6324(2) 0.34261(12) 0.66295(12) 0.0358(3) Uani 1 1 d . . . . .
H5A H 0.5631 0.3701 0.5994 0.054 Uiso 1 1 calc R U . . .
H5B H 0.7624 0.3197 0.6412 0.054 Uiso 1 1 calc R U . . .
H5C H 0.6321 0.4019 0.7171 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6635(2) 0.19099(12) 0.80393(11) 0.0360(3) Uani 1 1 d . . . . .
H6A H 0.6645 0.2443 0.8637 0.054 Uiso 1 1 calc R U . . .
H6B H 0.7919 0.1754 0.7754 0.054 Uiso 1 1 calc R U . . .
H6C H 0.6140 0.1217 0.8304 0.054 Uiso 1 1 calc R U . . .
C7 C 0.1795(2) 0.04774(11) 0.61459(11) 0.0333(3) Uani 1 1 d . . . . .
H7A H 0.0448 0.0599 0.5968 0.040 Uiso 1 1 calc R U . . .
H7B H 0.2410 -0.0005 0.5575 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1950(3) -0.01473(12) 0.72469(13) 0.0452(4) Uani 1 1 d . . . . .
H8A H 0.1380 -0.0862 0.7192 0.068 Uiso 1 1 calc R U . . .
H8B H 0.1291 0.0305 0.7814 0.068 Uiso 1 1 calc R U . . .
H8C H 0.3278 -0.0279 0.7430 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2114(2) 0.22835(11) 0.50495(10) 0.0327(3) Uani 1 1 d . . . . .
H9A H 0.0730 0.2432 0.5066 0.039 Uiso 1 1 calc R U . . .
H9B H 0.2677 0.3012 0.5056 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2697(2) 0.16869(12) 0.39658(11) 0.0406(4) Uani 1 1 d . . . . .
H10A H 0.2332 0.2173 0.3356 0.061 Uiso 1 1 calc R U . . .
H10B H 0.2065 0.0992 0.3918 0.061 Uiso 1 1 calc R U . . .
H10C H 0.4063 0.1520 0.3942 0.061 Uiso 1 1 calc R U . . .
C11 C 0.30333(16) 0.35698(9) 0.84717(9) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.27280(17) 0.47360(10) 0.82331(10) 0.0244(3) Uani 1 1 d . . . . .
C13 C 0.24598(19) 0.54812(10) 0.91248(11) 0.0293(3) Uani 1 1 d . . . . .
H13 H 0.2275 0.6257 0.8989 0.035 Uiso 1 1 calc R U . . .
C14 C 0.24616(19) 0.50950(11) 1.02010(11) 0.0315(3) Uani 1 1 d . . . . .
H14 H 0.2300 0.5608 1.0783 0.038 Uiso 1 1 calc R U . . .
C15 C 0.27033(19) 0.39438(11) 1.04133(10) 0.0289(3) Uani 1 1 d . . . . .
H15 H 0.2686 0.3689 1.1142 0.035 Uiso 1 1 calc R U . . .
C16 C 0.29729(17) 0.31556(10) 0.95604(10) 0.0247(3) Uani 1 1 d . . . . .
C17 C 0.2496(2) 0.51973(10) 0.70631(10) 0.0292(3) Uani 1 1 d . . . . .
H17 H 0.2947 0.4591 0.6550 0.035 Uiso 1 1 calc R U . . .
C18 C 0.0383(2) 0.54921(15) 0.68472(13) 0.0500(4) Uani 1 1 d . . . . .
H18A H -0.0330 0.4840 0.6996 0.075 Uiso 1 1 calc R U . . .
H18B H 0.0231 0.5717 0.6088 0.075 Uiso 1 1 calc R U . . .
H18C H -0.0085 0.6106 0.7321 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3686(3) 0.62198(13) 0.68306(13) 0.0505(4) Uani 1 1 d . . . . .
H19A H 0.3247 0.6837 0.7308 0.076 Uiso 1 1 calc R U . . .
H19B H 0.3543 0.6452 0.6073 0.076 Uiso 1 1 calc R U . . .
H19C H 0.5014 0.6011 0.6965 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3006(2) 0.18952(10) 0.98439(10) 0.0293(3) Uani 1 1 d . . . . .
H20 H 0.3338 0.1467 0.9166 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1003(2) 0.15920(13) 1.02324(13) 0.0457(4) Uani 1 1 d . . . . .
H21A H 0.0640 0.2004 1.0896 0.069 Uiso 1 1 calc R U . . .
H21B H 0.1019 0.0791 1.0378 0.069 Uiso 1 1 calc R U . . .
H21C H 0.0095 0.1792 0.9666 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4496(2) 0.15352(12) 1.07082(12) 0.0414(4) Uani 1 1 d . . . . .
H22A H 0.5741 0.1730 1.0452 0.062 Uiso 1 1 calc R U . . .
H22B H 0.4510 0.0729 1.0824 0.062 Uiso 1 1 calc R U . . .
H22C H 0.4172 0.1920 1.1392 0.062 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
N1 C1 1.5352(15) . ?
N1 C4 1.3027(15) . ?
N1 C11 1.4612(14) . ?
C1 C2 1.5314(17) . ?
C1 C5 1.5259(17) . ?
C1 C6 1.5240(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5512(18) . ?
C3 C4 1.5301(16) . ?
C3 C7 1.5405(17) . ?
C3 C9 1.5444(18) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5239(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.4067(16) . ?
C11 C16 1.4026(16) . ?
C12 C13 1.3951(17) . ?
C12 C17 1.5209(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.3764(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.3802(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.3922(17) . ?
C16 C20 1.5229(17) . ?
C17 H17 0.9800 . ?
C17 C18 1.520(2) . ?
C17 C19 1.5337(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.532(2) . ?
C20 C22 1.5284(19) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C4 N1 C1 118.97(10) . . ?
C4 N1 C11 120.41(10) . . ?
C11 N1 C1 120.56(9) . . ?
C2 C1 N1 99.97(9) . . ?
C5 C1 N1 110.88(10) . . ?
C5 C1 C2 113.26(11) . . ?
C6 C1 N1 111.71(10) . . ?
C6 C1 C2 112.99(11) . . ?
C6 C1 C5 107.96(11) . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
C1 C2 C3 107.13(10) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
C4 C3 C2 106.15(9) . . ?
C4 C3 C7 109.61(10) . . ?
C4 C3 C9 105.47(10) . . ?
C7 C3 C2 113.34(11) . . ?
C7 C3 C9 109.84(10) . . ?
C9 C3 C2 112.05(11) . . ?
N1 C4 C3 106.34(10) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 108.6 . . ?
C3 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C3 114.76(11) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 108.3 . . ?
C3 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C3 115.75(11) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
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 . . ?
C12 C11 N1 119.03(10) . . ?
C16 C11 N1 119.21(10) . . ?
C16 C11 C12 121.70(10) . . ?
C11 C12 C17 123.01(10) . . ?
C13 C12 C11 117.58(11) . . ?
C13 C12 C17 119.16(11) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.57(11) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.78(11) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.47(11) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C20 123.25(10) . . ?
C15 C16 C11 117.81(11) . . ?
C15 C16 C20 118.70(11) . . ?
C12 C17 H17 107.7 . . ?
C12 C17 C18 109.72(11) . . ?
C12 C17 C19 112.82(11) . . ?
C18 C17 H17 107.7 . . ?
C18 C17 C19 111.02(13) . . ?
C19 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 107.8 . . ?
C16 C20 C21 109.85(11) . . ?
C16 C20 C22 112.88(10) . . ?
C21 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C22 C20 C21 110.55(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
N1 C1 C2 C3 10.70(12) . . . . ?
N1 C11 C12 C13 -179.61(10) . . . . ?
N1 C11 C12 C17 6.22(17) . . . . ?
N1 C11 C16 C15 179.45(10) . . . . ?
N1 C11 C16 C20 -6.26(18) . . . . ?
C1 N1 C4 C3 -1.18(13) . . . . ?
C1 N1 C11 C12 92.16(13) . . . . ?
C1 N1 C11 C16 -90.68(13) . . . . ?
C1 C2 C3 C4 -12.15(13) . . . . ?
C1 C2 C3 C7 -132.51(11) . . . . ?
C1 C2 C3 C9 102.49(12) . . . . ?
C2 C3 C4 N1 8.23(13) . . . . ?
C2 C3 C7 C8 64.73(15) . . . . ?
C2 C3 C9 C10 67.66(14) . . . . ?
C4 N1 C1 C2 -6.32(13) . . . . ?
C4 N1 C1 C5 113.43(12) . . . . ?
C4 N1 C1 C6 -126.11(12) . . . . ?
C4 N1 C11 C12 -85.14(14) . . . . ?
C4 N1 C11 C16 92.03(14) . . . . ?
C4 C3 C7 C8 -53.65(16) . . . . ?
C4 C3 C9 C10 -177.29(11) . . . . ?
C5 C1 C2 C3 -107.30(12) . . . . ?
C6 C1 C2 C3 129.55(11) . . . . ?
C7 C3 C4 N1 130.99(11) . . . . ?
C7 C3 C9 C10 -59.25(16) . . . . ?
C9 C3 C4 N1 -110.82(11) . . . . ?
C9 C3 C7 C8 -169.09(12) . . . . ?
C11 N1 C1 C2 176.34(10) . . . . ?
C11 N1 C1 C5 -63.91(13) . . . . ?
C11 N1 C1 C6 56.56(13) . . . . ?
C11 N1 C4 C3 176.16(9) . . . . ?
C11 C12 C13 C14 -1.00(19) . . . . ?
C11 C12 C17 C18 101.49(14) . . . . ?
C11 C12 C17 C19 -134.16(13) . . . . ?
C11 C16 C20 C21 -105.71(14) . . . . ?
C11 C16 C20 C22 130.41(13) . . . . ?
C12 C11 C16 C15 -3.46(18) . . . . ?
C12 C11 C16 C20 170.83(11) . . . . ?
C12 C13 C14 C15 -1.0(2) . . . . ?
C13 C12 C17 C18 -72.58(15) . . . . ?
C13 C12 C17 C19 51.77(17) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C14 C15 C16 C11 1.35(19) . . . . ?
C14 C15 C16 C20 -173.21(12) . . . . ?
C15 C16 C20 C21 68.53(15) . . . . ?
C15 C16 C20 C22 -55.35(16) . . . . ?
C16 C11 C12 C13 3.29(18) . . . . ?
C16 C11 C12 C17 -170.87(11) . . . . ?
C17 C12 C13 C14 173.40(12) . . . . ?

_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_3_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2183256'
loop_
_audit_author_name
_audit_author_address
'Ziyu Liu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
#Added by publCIF
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H64 N Si3 Y'
_chemical_formula_sum            'C32 H64 N Si3 Y'
_chemical_formula_weight         636.02
_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 0.0033 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'
Y Y -2.7962 3.5667 '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                   10.0739(3)
_cell_length_b                   19.8627(9)
_cell_length_c                   19.5832(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.936(3)
_cell_angle_gamma                90
_cell_volume                     3904.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.8350
_cell_measurement_theta_min      2.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5119
_reflns_number_total             8932
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         8932
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.041
_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)+(0.0607P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Si3-C31A = Si3-C31B = Si3-C32A = Si3-C32B
 1.88 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
3. Others
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C21(H21A,H21B), C25(H25A,H25B), C29(H29A,H29B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C32A(H32A,H32B,H32C), C32B(H32D,
 H32E,H32F)
;
_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
Y1 Y 0.28505(3) 0.60525(2) 0.70444(2) 0.03263(13) Uani 1 1 d . . . . .
Si1 Si 0.43324(11) 0.73695(6) 0.82530(6) 0.0407(3) Uani 1 1 d . . . . .
Si2 Si 0.11535(11) 0.71242(6) 0.56357(6) 0.0427(3) Uani 1 1 d . . . . .
Si3 Si 0.60484(11) 0.57000(9) 0.61828(6) 0.0601(4) Uani 1 1 d D . . . .
N1 N 0.1206(3) 0.46988(15) 0.78609(15) 0.0282(7) Uani 1 1 d . . . . .
C1 C 0.1614(3) 0.49589(18) 0.73087(18) 0.0276(9) Uani 1 1 d . . . . .
C2 C 0.1094(4) 0.45277(19) 0.67055(18) 0.0346(9) Uani 1 1 d . . . . .
C3 C 0.0033(4) 0.4082(2) 0.6988(2) 0.0445(11) Uani 1 1 d . . . . .
H3A H 0.0073 0.3630 0.6803 0.053 Uiso 1 1 calc R U . . .
H3B H -0.0848 0.4264 0.6864 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0321(4) 0.40694(19) 0.7769(2) 0.0382(10) Uani 1 1 d . . . . .
C5 C 0.2256(4) 0.4124(2) 0.6461(2) 0.0518(12) Uani 1 1 d . . . . .
H5A H 0.2909 0.4428 0.6306 0.078 Uiso 1 1 calc R U . . .
H5B H 0.1935 0.3835 0.6090 0.078 Uiso 1 1 calc R U . . .
H5C H 0.2654 0.3857 0.6832 0.078 Uiso 1 1 calc R U . . .
C6 C 0.0521(4) 0.4975(2) 0.61182(19) 0.0486(12) Uani 1 1 d . . . . .
H6A H -0.0109 0.5284 0.6285 0.073 Uiso 1 1 calc R U . . .
H6B H 0.0082 0.4700 0.5764 0.073 Uiso 1 1 calc R U . . .
H6C H 0.1229 0.5223 0.5936 0.073 Uiso 1 1 calc R U . . .
C7 C 0.1087(4) 0.3445(2) 0.8014(2) 0.0548(13) Uani 1 1 d . . . . .
H7A H 0.1845 0.3388 0.7754 0.082 Uiso 1 1 calc R U . . .
H7B H 0.0518 0.3058 0.7953 0.082 Uiso 1 1 calc R U . . .
H7C H 0.1384 0.3493 0.8491 0.082 Uiso 1 1 calc R U . . .
C8 C -0.0923(4) 0.4138(2) 0.8147(2) 0.0550(13) Uani 1 1 d . . . . .
H8A H -0.0674 0.4219 0.8625 0.083 Uiso 1 1 calc R U . . .
H8B H -0.1434 0.3730 0.8097 0.083 Uiso 1 1 calc R U . . .
H8C H -0.1447 0.4508 0.7960 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1563(3) 0.49871(18) 0.85409(17) 0.0282(9) Uani 1 1 d . . . . .
C10 C 0.0764(3) 0.54884(19) 0.87900(18) 0.0307(9) Uani 1 1 d . . . . .
C11 C 0.1126(4) 0.5733(2) 0.9445(2) 0.0415(10) Uani 1 1 d . . . . .
H11 H 0.0600 0.6062 0.9627 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2231(4) 0.5505(2) 0.9829(2) 0.0456(11) Uani 1 1 d . . . . .
H12 H 0.2448 0.5676 1.0267 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3023(4) 0.5024(2) 0.95656(19) 0.0406(10) Uani 1 1 d . . . . .
H13 H 0.3778 0.4876 0.9830 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2736(3) 0.47505(18) 0.89193(18) 0.0298(9) Uani 1 1 d . . . . .
C15 C -0.0422(4) 0.5805(2) 0.8384(2) 0.0378(10) Uani 1 1 d . . . . .
H15 H -0.0595 0.5557 0.7953 0.045 Uiso 1 1 calc R U . . .
C16 C -0.0101(4) 0.6535(2) 0.8218(2) 0.0479(11) Uani 1 1 d . . . . .
H16A H -0.0027 0.6795 0.8633 0.072 Uiso 1 1 calc R U . . .
H16B H -0.0802 0.6716 0.7908 0.072 Uiso 1 1 calc R U . . .
H16C H 0.0725 0.6553 0.8009 0.072 Uiso 1 1 calc R U . . .
C17 C -0.1689(4) 0.5785(2) 0.8770(2) 0.0574(13) Uani 1 1 d . . . . .
H17A H -0.1851 0.5331 0.8911 0.086 Uiso 1 1 calc R U . . .
H17B H -0.2434 0.5941 0.8474 0.086 Uiso 1 1 calc R U . . .
H17C H -0.1572 0.6070 0.9167 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3720(3) 0.4269(2) 0.86469(19) 0.0358(10) Uani 1 1 d . . . . .
H18 H 0.3304 0.4076 0.8220 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4985(4) 0.4640(2) 0.8476(2) 0.0479(11) Uani 1 1 d . . . . .
H19A H 0.4760 0.4968 0.8124 0.072 Uiso 1 1 calc R U . . .
H19B H 0.5607 0.4322 0.8316 0.072 Uiso 1 1 calc R U . . .
H19C H 0.5379 0.4862 0.8879 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4074(4) 0.3684(2) 0.9145(2) 0.0507(12) Uani 1 1 d . . . . .
H20A H 0.4633 0.3847 0.9531 0.076 Uiso 1 1 calc R U . . .
H20B H 0.4539 0.3342 0.8914 0.076 Uiso 1 1 calc R U . . .
H20C H 0.3272 0.3499 0.9299 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4037(4) 0.64838(19) 0.8043(2) 0.0411(10) Uani 1 1 d . . . . .
H21A H 0.3604 0.6297 0.8425 0.049 Uiso 1 1 calc R U . . .
H21B H 0.4912 0.6277 0.8061 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5545(5) 0.7527(2) 0.9013(2) 0.0738(16) Uani 1 1 d . . . . .
H22A H 0.5265 0.7290 0.9403 0.111 Uiso 1 1 calc R U . . .
H22B H 0.5583 0.8001 0.9110 0.111 Uiso 1 1 calc R U . . .
H22C H 0.6412 0.7372 0.8917 0.111 Uiso 1 1 calc R U . . .
C23 C 0.2740(4) 0.7783(2) 0.8423(3) 0.0716(15) Uani 1 1 d . . . . .
H23A H 0.2143 0.7776 0.8014 0.107 Uiso 1 1 calc R U . . .
H23B H 0.2910 0.8240 0.8562 0.107 Uiso 1 1 calc R U . . .
H23C H 0.2344 0.7545 0.8781 0.107 Uiso 1 1 calc R U . . .
C24 C 0.4954(6) 0.7821(3) 0.7506(2) 0.0869(18) Uani 1 1 d . . . . .
H24A H 0.5801 0.7639 0.7412 0.130 Uiso 1 1 calc R U . . .
H24B H 0.5050 0.8292 0.7611 0.130 Uiso 1 1 calc R U . . .
H24C H 0.4329 0.7765 0.7112 0.130 Uiso 1 1 calc R U . . .
C25 C 0.1255(4) 0.6824(2) 0.65292(18) 0.0392(10) Uani 1 1 d . . . . .
H25A H 0.0390 0.6631 0.6592 0.047 Uiso 1 1 calc R U . . .
H25B H 0.1329 0.7226 0.6812 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2574(4) 0.7695(2) 0.5516(2) 0.0568(12) Uani 1 1 d . . . . .
H26A H 0.2589 0.8052 0.5846 0.085 Uiso 1 1 calc R U . . .
H26B H 0.2476 0.7881 0.5062 0.085 Uiso 1 1 calc R U . . .
H26C H 0.3393 0.7446 0.5577 0.085 Uiso 1 1 calc R U . . .
C27 C -0.0397(4) 0.7621(3) 0.5347(2) 0.0778(17) Uani 1 1 d . . . . .
H27A H -0.1169 0.7387 0.5480 0.117 Uiso 1 1 calc R U . . .
H27B H -0.0461 0.7669 0.4857 0.117 Uiso 1 1 calc R U . . .
H27C H -0.0349 0.8058 0.5556 0.117 Uiso 1 1 calc R U . . .
C28 C 0.1128(5) 0.6426(2) 0.5014(2) 0.0671(15) Uani 1 1 d . . . . .
H28A H 0.1961 0.6189 0.5068 0.101 Uiso 1 1 calc R U . . .
H28B H 0.0995 0.6603 0.4557 0.101 Uiso 1 1 calc R U . . .
H28C H 0.0415 0.6123 0.5093 0.101 Uiso 1 1 calc R U . . .
C29 C 0.4305(4) 0.5867(3) 0.6185(2) 0.0643(15) Uani 1 1 d . . . . .
H29A H 0.3893 0.5496 0.5922 0.077 Uiso 1 1 calc R U . . .
H29B H 0.4171 0.6259 0.5891 0.077 Uiso 1 1 calc R U . . .
C30 C 0.6781(5) 0.5654(4) 0.5364(2) 0.097(2) Uani 1 1 d . . . . .
H30A H 0.6324 0.5318 0.5080 0.146 Uiso 1 1 calc R U . . .
H30B H 0.7706 0.5537 0.5442 0.146 Uiso 1 1 calc R U . . .
H30C H 0.6697 0.6083 0.5139 0.146 Uiso 1 1 calc R U . . .
C31A C 0.7169(7) 0.6041(6) 0.6846(4) 0.095(4) Uani 0.679(6) 1 d D U P A 1
H31A H 0.7151 0.6523 0.6820 0.143 Uiso 0.679(6) 1 calc R U P A 1
H31B H 0.8054 0.5883 0.6793 0.143 Uiso 0.679(6) 1 calc R U P A 1
H31C H 0.6905 0.5900 0.7283 0.143 Uiso 0.679(6) 1 calc R U P A 1
C31B C 0.6808(17) 0.6571(9) 0.6520(10) 0.095(4) Uani 0.321(6) 1 d D . P A 2
H31D H 0.6412 0.6931 0.6246 0.143 Uiso 0.321(6) 1 calc R U P A 2
H31E H 0.7754 0.6570 0.6489 0.143 Uiso 0.321(6) 1 calc R U P A 2
H31F H 0.6627 0.6634 0.6989 0.143 Uiso 0.321(6) 1 calc R U P A 2
C32A C 0.6143(9) 0.4721(5) 0.6426(6) 0.119(4) Uani 0.679(6) 1 d D U P A 1
H32A H 0.5491 0.4621 0.6741 0.178 Uiso 0.679(6) 1 calc R U P A 1
H32B H 0.7016 0.4617 0.6636 0.178 Uiso 0.679(6) 1 calc R U P A 1
H32C H 0.5969 0.4456 0.6019 0.178 Uiso 0.679(6) 1 calc R U P A 1
C32B C 0.680(2) 0.5219(13) 0.6882(11) 0.119(4) Uani 0.321(6) 1 d D . P A 2
H32D H 0.7112 0.5516 0.7248 0.178 Uiso 0.321(6) 1 calc R U P A 2
H32E H 0.7537 0.4968 0.6733 0.178 Uiso 0.321(6) 1 calc R U P A 2
H32F H 0.6155 0.4914 0.7041 0.178 Uiso 0.321(6) 1 calc R U P A 2


_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
Y1 C1 2.579(4) . ?
Y1 C21 2.364(4) . ?
Y1 C25 2.382(4) . ?
Y1 C29 2.354(5) . ?
Si1 C21 1.825(4) . ?
Si1 C22 1.869(4) . ?
Si1 C23 1.857(5) . ?
Si1 C24 1.869(5) . ?
Si2 C25 1.843(4) . ?
Si2 C26 1.856(4) . ?
Si2 C27 1.893(4) . ?
Si2 C28 1.845(5) . ?
Si3 C29 1.788(4) . ?
Si3 C30 1.824(5) . ?
Si3 C31A 1.779(7) . ?
Si3 C31B 1.982(14) . ?
Si3 C32A 2.003(9) . ?
Si3 C32B 1.783(14) . ?
N1 C1 1.297(4) . ?
N1 C4 1.537(4) . ?
N1 C9 1.466(4) . ?
C1 C2 1.516(5) . ?
C2 C3 1.527(5) . ?
C2 C5 1.529(5) . ?
C2 C6 1.527(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.533(5) . ?
C4 C7 1.517(5) . ?
C4 C8 1.516(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.394(5) . ?
C9 C14 1.420(5) . ?
C10 C11 1.391(5) . ?
C10 C15 1.513(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C14 C18 1.507(5) . ?
C15 H15 0.9800 . ?
C15 C16 1.527(5) . ?
C15 C17 1.538(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.534(5) . ?
C18 C20 1.539(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?

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
C21 Y1 C1 110.96(13) . . ?
C21 Y1 C25 113.09(13) . . ?
C25 Y1 C1 107.90(12) . . ?
C29 Y1 C1 110.64(15) . . ?
C29 Y1 C21 110.32(15) . . ?
C29 Y1 C25 103.69(15) . . ?
C21 Si1 C22 115.1(2) . . ?
C21 Si1 C23 109.9(2) . . ?
C21 Si1 C24 110.2(2) . . ?
C22 Si1 C24 107.6(2) . . ?
C23 Si1 C22 107.4(2) . . ?
C23 Si1 C24 106.3(3) . . ?
C25 Si2 C26 109.68(19) . . ?
C25 Si2 C27 115.4(2) . . ?
C25 Si2 C28 112.4(2) . . ?
C26 Si2 C27 105.6(2) . . ?
C28 Si2 C26 110.0(2) . . ?
C28 Si2 C27 103.3(2) . . ?
C29 Si3 C30 118.9(2) . . ?
C29 Si3 C31B 100.9(6) . . ?
C29 Si3 C32A 101.9(3) . . ?
C30 Si3 C31B 99.4(6) . . ?
C30 Si3 C32A 98.4(4) . . ?
C31A Si3 C29 119.3(3) . . ?
C31A Si3 C30 112.4(3) . . ?
C31A Si3 C32A 100.4(5) . . ?
C32B Si3 C29 116.7(7) . . ?
C32B Si3 C30 118.1(7) . . ?
C32B Si3 C31B 94.9(11) . . ?
C1 N1 C4 116.7(3) . . ?
C1 N1 C9 122.1(3) . . ?
C9 N1 C4 121.2(3) . . ?
N1 C1 Y1 134.1(3) . . ?
N1 C1 C2 108.2(3) . . ?
C2 C1 Y1 117.4(2) . . ?
C1 C2 C3 104.5(3) . . ?
C1 C2 C5 108.5(3) . . ?
C1 C2 C6 109.9(3) . . ?
C3 C2 C5 112.9(3) . . ?
C6 C2 C3 112.2(3) . . ?
C6 C2 C5 108.6(3) . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
C2 C3 C4 107.0(3) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C3 C4 N1 99.3(3) . . ?
C7 C4 N1 110.8(3) . . ?
C7 C4 C3 112.1(3) . . ?
C8 C4 N1 111.4(3) . . ?
C8 C4 C3 113.1(3) . . ?
C8 C4 C7 109.8(4) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 119.5(3) . . ?
C10 C9 C14 122.2(3) . . ?
C14 C9 N1 118.2(3) . . ?
C9 C10 C15 124.5(3) . . ?
C11 C10 C9 117.3(3) . . ?
C11 C10 C15 118.1(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C9 C14 C18 124.6(3) . . ?
C13 C14 C9 116.5(3) . . ?
C13 C14 C18 118.7(3) . . ?
C10 C15 H15 108.5 . . ?
C10 C15 C16 109.5(3) . . ?
C10 C15 C17 112.5(3) . . ?
C16 C15 H15 108.5 . . ?
C16 C15 C17 109.2(3) . . ?
C17 C15 H15 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 107.7 . . ?
C14 C18 C19 110.9(3) . . ?
C14 C18 C20 112.2(3) . . ?
C19 C18 H18 107.7 . . ?
C19 C18 C20 110.4(3) . . ?
C20 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Y1 C21 H21A 105.7 . . ?
Y1 C21 H21B 105.7 . . ?
Si1 C21 Y1 126.62(19) . . ?
Si1 C21 H21A 105.7 . . ?
Si1 C21 H21B 105.7 . . ?
H21A C21 H21B 106.1 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Y1 C25 H25A 105.8 . . ?
Y1 C25 H25B 105.8 . . ?
Si2 C25 Y1 126.2(2) . . ?
Si2 C25 H25A 105.8 . . ?
Si2 C25 H25B 105.8 . . ?
H25A C25 H25B 106.2 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Y1 C29 H29A 103.5 . . ?
Y1 C29 H29B 103.5 . . ?
Si3 C29 Y1 134.6(2) . . ?
Si3 C29 H29A 103.5 . . ?
Si3 C29 H29B 103.5 . . ?
H29A C29 H29B 105.3 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31A H31A 109.5 . . ?
Si3 C31A H31B 109.5 . . ?
Si3 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
Si3 C31B H31D 109.5 . . ?
Si3 C31B H31E 109.5 . . ?
Si3 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
Si3 C32A H32A 109.5 . . ?
Si3 C32A H32B 109.5 . . ?
Si3 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
Si3 C32B H32D 109.5 . . ?
Si3 C32B H32E 109.5 . . ?
Si3 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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
Y1 C1 C2 C3 -160.6(2) . . . . ?
Y1 C1 C2 C5 78.8(3) . . . . ?
Y1 C1 C2 C6 -39.9(4) . . . . ?
N1 C1 C2 C3 13.9(4) . . . . ?
N1 C1 C2 C5 -106.7(4) . . . . ?
N1 C1 C2 C6 134.6(3) . . . . ?
N1 C9 C10 C11 178.4(3) . . . . ?
N1 C9 C10 C15 -4.7(5) . . . . ?
N1 C9 C14 C13 -178.6(3) . . . . ?
N1 C9 C14 C18 6.1(5) . . . . ?
C1 N1 C4 C3 -11.3(4) . . . . ?
C1 N1 C4 C7 106.8(4) . . . . ?
C1 N1 C4 C8 -130.7(3) . . . . ?
C1 N1 C9 C10 88.4(4) . . . . ?
C1 N1 C9 C14 -90.5(4) . . . . ?
C1 C2 C3 C4 -20.8(4) . . . . ?
C2 C3 C4 N1 18.9(4) . . . . ?
C2 C3 C4 C7 -98.1(4) . . . . ?
C2 C3 C4 C8 137.1(3) . . . . ?
C4 N1 C1 Y1 171.6(2) . . . . ?
C4 N1 C1 C2 -1.5(4) . . . . ?
C4 N1 C9 C10 -91.5(4) . . . . ?
C4 N1 C9 C14 89.6(4) . . . . ?
C5 C2 C3 C4 96.9(4) . . . . ?
C6 C2 C3 C4 -140.0(3) . . . . ?
C9 N1 C1 Y1 -8.3(5) . . . . ?
C9 N1 C1 C2 178.6(3) . . . . ?
C9 N1 C4 C3 168.6(3) . . . . ?
C9 N1 C4 C7 -73.3(4) . . . . ?
C9 N1 C4 C8 49.2(4) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C9 C10 C15 C16 -110.7(4) . . . . ?
C9 C10 C15 C17 127.7(4) . . . . ?
C9 C14 C18 C19 104.6(4) . . . . ?
C9 C14 C18 C20 -131.3(4) . . . . ?
C10 C9 C14 C13 2.6(5) . . . . ?
C10 C9 C14 C18 -172.7(3) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C10 C15 C16 66.1(4) . . . . ?
C11 C10 C15 C17 -55.5(5) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 C9 -0.8(6) . . . . ?
C12 C13 C14 C18 174.8(4) . . . . ?
C13 C14 C18 C19 -70.6(4) . . . . ?
C13 C14 C18 C20 53.4(5) . . . . ?
C14 C9 C10 C11 -2.8(5) . . . . ?
C14 C9 C10 C15 174.1(3) . . . . ?
C15 C10 C11 C12 -175.8(4) . . . . ?
C22 Si1 C21 Y1 -170.2(2) . . . . ?
C23 Si1 C21 Y1 68.4(3) . . . . ?
C24 Si1 C21 Y1 -48.4(3) . . . . ?
C26 Si2 C25 Y1 -70.6(3) . . . . ?
C27 Si2 C25 Y1 170.2(2) . . . . ?
C28 Si2 C25 Y1 52.1(3) . . . . ?
C30 Si3 C29 Y1 -175.2(4) . . . . ?
C31A Si3 C29 Y1 -31.1(6) . . . . ?
C31B Si3 C29 Y1 -68.0(7) . . . . ?
C32A Si3 C29 Y1 78.2(5) . . . . ?
C32B Si3 C29 Y1 33.2(12) . . . . ?

_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_exp_5650
_database_code_depnum_ccdc_archive 'CCDC 2183255'
loop_
_audit_author_name
_audit_author_address
'Ziyu Liu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
#Added by publCIF
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        EtCAACScSi3
_chemical_formula_moiety         'C34 H68 N Sc Si3'
_chemical_formula_sum            'C34 H68 N Sc Si3'
_chemical_formula_weight         620.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Sc 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'
Sc Sc 0.2519 0.3716 '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'

_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                   21.1966(12)
_cell_length_b                   16.7104(10)
_cell_length_c                   23.0440(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8162.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5836
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.4150
_cell_measurement_theta_min      2.9690
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37290
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.240
_diffrn_reflns_theta_min         2.593
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  -1.00   0.50   49.28    --   -1.70 -82.00-150.00   62
  2  ω      6.00  31.00   0.50   49.28    --   -1.70 -82.00-150.00   50
  3  ω    -32.00  32.00   0.50   49.28    --    1.90 -82.00 -30.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326267000
_diffrn_orient_matrix_UB_12      0.0085334000
_diffrn_orient_matrix_UB_13      -0.0028845000
_diffrn_orient_matrix_UB_21      0.0071600000
_diffrn_orient_matrix_UB_22      0.0410112000
_diffrn_orient_matrix_UB_23      -0.0045560000
_diffrn_orient_matrix_UB_31      0.0020616000
_diffrn_orient_matrix_UB_32      -0.0069488000
_diffrn_orient_matrix_UB_33      -0.0302968000
_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                7147
_reflns_number_total             10401
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         1.079
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.046
_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)+(0.0696P)²+7.8296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1850
_refine_special_details          disorder
_olex2_refinement_description    
;
1. Restrained distances
 C39-Si4
 1.82 with sigma of 0.1
 C39-C39_$1
 2.2 with sigma of 0.01
 C39_$1-C39
 2.3 with sigma of 0.01
2. Rigid bond restraints
 Si3, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C36: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.001 within
2A
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(Si1)=1-FVAR(1)
 Sof(Si4)=FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(3)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(4)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(4)
 Fixed Sof: C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C25(0.5) H25A(0.5)
 H25B(0.5) H25C(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) H39C(0.5)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C27(H27A,H27B), C3(H3A,H3B), C7(H7A,H7B), C31(H31A,H31B),
 C37(H37A,H37B), C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C14(H14)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C34(H34A,H34B,H34C), C22(H22A,H22B,
 H22C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C32(H32A,
 H32B,H32C), C8(H8A,H8B,H8C), C33(H33A,H33B,H33C), C28(H28A,H28B,H28C), C6(H6A,
 H6B,H6C), C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C30(H30A,H30B,H30C),
 C40(H40A,H40B,H40C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C24(H24A,H24B,
 H24C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C)
;
_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
Sc1 Sc 0.53974(2) 0.26237(3) 0.63976(2) 0.04573(15) Uani 1 1 d . . . . .
Si2 Si 0.60100(4) 0.29609(4) 0.78376(3) 0.04540(19) Uani 1 1 d . . . . .
Si3 Si 0.65835(5) 0.10601(5) 0.59677(4) 0.0665(3) Uani 1 1 d . U . . .
Si4 Si 0.60267(15) 0.43090(14) 0.54768(7) 0.0378(8) Uani 0.458(7) 1 d D . P A
-1
N1 N 0.37942(9) 0.24068(11) 0.62509(8) 0.0335(4) Uani 1 1 d . . . . .
C1 C 0.43426(11) 0.23472(14) 0.60059(10) 0.0346(5) Uani 1 1 d . . . . .
C11 C 0.37172(10) 0.26635(14) 0.68534(10) 0.0339(5) Uani 1 1 d . . . . .
C12 C 0.37289(11) 0.20778(14) 0.72920(10) 0.0370(5) Uani 1 1 d . . . . .
C4 C 0.32165(12) 0.21903(18) 0.58777(11) 0.0462(6) Uani 1 1 d . . . . .
C17 C 0.38654(13) 0.11962(14) 0.71923(11) 0.0431(6) Uani 1 1 d . . . . .
H17 H 0.387569 0.110387 0.677242 0.052 Uiso 1 1 calc R U . . .
C16 C 0.36492(12) 0.34804(15) 0.69761(11) 0.0409(5) Uani 1 1 d . . . . .
C2 C 0.42499(12) 0.20881(17) 0.53765(10) 0.0446(6) Uani 1 1 d . . . . .
C13 C 0.36436(14) 0.23374(17) 0.78601(11) 0.0473(6) Uani 1 1 d . . . . .
H13 H 0.364502 0.196334 0.815888 0.057 Uiso 1 1 calc R U . . .
C15 C 0.35708(15) 0.36961(17) 0.75564(13) 0.0552(7) Uani 1 1 d . . . . .
H15 H 0.352656 0.423388 0.765189 0.066 Uiso 1 1 calc R U . . .
C20 C 0.36871(13) 0.41499(16) 0.65286(13) 0.0496(6) Uani 1 1 d . . . . .
H20 H 0.370382 0.390710 0.614179 0.059 Uiso 1 1 calc R U . . .
C19 C 0.45061(14) 0.09662(16) 0.74368(14) 0.0549(7) Uani 1 1 d . . . . .
H19A H 0.482770 0.128441 0.725579 0.082 Uiso 1 1 calc R U . . .
H19B H 0.458507 0.041018 0.736118 0.082 Uiso 1 1 calc R U . . .
H19C H 0.451017 0.105860 0.784798 0.082 Uiso 1 1 calc R U . . .
C5 C 0.44435(15) 0.2825(2) 0.50062(12) 0.0573(8) Uani 1 1 d . . . . .
H5A H 0.418272 0.327527 0.511963 0.069 Uiso 1 1 calc R U . . .
H5B H 0.487729 0.296025 0.509753 0.069 Uiso 1 1 calc R U . . .
C14 C 0.35576(16) 0.31306(18) 0.79912(12) 0.0594(8) Uani 1 1 d . . . . .
H14 H 0.349024 0.328669 0.837362 0.071 Uiso 1 1 calc R U . . .
C18 C 0.33445(17) 0.06619(18) 0.74506(16) 0.0665(9) Uani 1 1 d . . . . .
H18A H 0.335569 0.069627 0.786628 0.100 Uiso 1 1 calc R U . . .
H18B H 0.341260 0.011731 0.733355 0.100 Uiso 1 1 calc R U . . .
H18C H 0.294046 0.083886 0.731289 0.100 Uiso 1 1 calc R U . . .
C27 C 0.59406(16) 0.1484(2) 0.63987(12) 0.0592(8) Uani 1 1 d . . . . .
H27A H 0.609889 0.145125 0.679295 0.071 Uiso 1 1 calc R U . . .
H27B H 0.561425 0.107872 0.637413 0.071 Uiso 1 1 calc R U . . .
C3 C 0.35409(14) 0.1908(2) 0.53232(12) 0.0594(8) Uani 1 1 d . . . . .
H3A H 0.336607 0.218455 0.499005 0.071 Uiso 1 1 calc R U . . .
H3B H 0.347516 0.133764 0.527111 0.071 Uiso 1 1 calc R U . . .
C7 C 0.46733(16) 0.13695(19) 0.52398(12) 0.0585(8) Uani 1 1 d . . . . .
H7A H 0.461176 0.122371 0.483625 0.070 Uiso 1 1 calc R U . . .
H7B H 0.510957 0.153370 0.528389 0.070 Uiso 1 1 calc R U . . .
C34 C 0.68055(16) 0.3130(2) 0.75026(16) 0.0681(9) Uani 1 1 d . . . . .
H34A H 0.689519 0.270672 0.723320 0.102 Uiso 1 1 calc R U . . .
H34B H 0.712126 0.313606 0.780120 0.102 Uiso 1 1 calc R U . . .
H34C H 0.680708 0.363335 0.730196 0.102 Uiso 1 1 calc R U . . .
C31 C 0.53955(15) 0.31036(17) 0.72860(15) 0.0619(9) Uani 1 1 d . . . . .
H31A H 0.534802 0.367816 0.724475 0.074 Uiso 1 1 calc R U . . .
H31B H 0.500764 0.291303 0.746148 0.074 Uiso 1 1 calc R U . . .
C22 C 0.42849(17) 0.46487(19) 0.66147(18) 0.0739(10) Uani 1 1 d . . . . .
H22A H 0.428284 0.487886 0.699634 0.111 Uiso 1 1 calc R U . . .
H22B H 0.429814 0.506798 0.633016 0.111 Uiso 1 1 calc R U . . .
H22C H 0.464897 0.431213 0.657150 0.111 Uiso 1 1 calc R U . . .
C10 C 0.28288(15) 0.1542(2) 0.61650(15) 0.0701(10) Uani 1 1 d . . . . .
H10A H 0.307926 0.106596 0.620362 0.105 Uiso 1 1 calc R U . . .
H10B H 0.246442 0.142818 0.593166 0.105 Uiso 1 1 calc R U . . .
H10C H 0.269663 0.171913 0.654212 0.105 Uiso 1 1 calc R U . . .
C9 C 0.28000(15) 0.2914(2) 0.57810(17) 0.0729(10) Uani 1 1 d . . . . .
H9A H 0.266370 0.312116 0.614886 0.109 Uiso 1 1 calc R U . . .
H9B H 0.243859 0.276208 0.555546 0.109 Uiso 1 1 calc R U . . .
H9C H 0.303359 0.331846 0.557739 0.109 Uiso 1 1 calc R U . . .
C21 C 0.31056(17) 0.4697(2) 0.65565(16) 0.0696(9) Uani 1 1 d . . . . .
H21A H 0.272983 0.437797 0.653157 0.104 Uiso 1 1 calc R U . . .
H21B H 0.311667 0.506827 0.623896 0.104 Uiso 1 1 calc R U . . .
H21C H 0.310695 0.498577 0.691657 0.104 Uiso 1 1 calc R U . . .
C32 C 0.5944(2) 0.3675(2) 0.84637(14) 0.0772(11) Uani 1 1 d . . . . .
H32A H 0.627054 0.356268 0.874095 0.116 Uiso 1 1 calc R U . . .
H32B H 0.553949 0.361453 0.864500 0.116 Uiso 1 1 calc R U . . .
H32C H 0.598965 0.421409 0.832512 0.116 Uiso 1 1 calc R U . . .
C8 C 0.4565(2) 0.0634(2) 0.56094(16) 0.0753(10) Uani 1 1 d . . . . .
H8A H 0.487793 0.023731 0.551854 0.113 Uiso 1 1 calc R U . . .
H8B H 0.415287 0.042140 0.553195 0.113 Uiso 1 1 calc R U . . .
H8C H 0.459639 0.077524 0.601208 0.113 Uiso 1 1 calc R U . . .
C33 C 0.5995(2) 0.1933(2) 0.81446(17) 0.0767(10) Uani 1 1 d . . . . .
H33A H 0.609875 0.155416 0.784632 0.115 Uiso 1 1 calc R U . . .
H33B H 0.558172 0.181975 0.829301 0.115 Uiso 1 1 calc R U . . .
H33C H 0.629809 0.189431 0.845322 0.115 Uiso 1 1 calc R U . . .
C28 C 0.64707(18) 0.1099(3) 0.51781(15) 0.0816(11) Uani 1 1 d . U . . .
H28A H 0.643494 0.164714 0.505657 0.122 Uiso 1 1 calc R U . . .
H28B H 0.609265 0.081596 0.507617 0.122 Uiso 1 1 calc R U . . .
H28C H 0.682541 0.085593 0.498863 0.122 Uiso 1 1 calc R U . . .
C6 C 0.4388(2) 0.2714(3) 0.43499(14) 0.0873(12) Uani 1 1 d . . . . .
H6A H 0.446608 0.321493 0.415944 0.131 Uiso 1 1 calc R U . . .
H6B H 0.397049 0.253139 0.425590 0.131 Uiso 1 1 calc R U . . .
H6C H 0.469111 0.232548 0.422222 0.131 Uiso 1 1 calc R U . . .
C29 C 0.7357(3) 0.1733(7) 0.6045(4) 0.079(3) Uani 0.63(2) 1 d . U P B 1
H29A H 0.746220 0.178989 0.644797 0.118 Uiso 0.63(2) 1 calc R U P B 1
H29B H 0.727942 0.225170 0.588018 0.118 Uiso 0.63(2) 1 calc R U P B 1
H29C H 0.770024 0.148186 0.584385 0.118 Uiso 0.63(2) 1 calc R U P B 1
C37 C 0.5969(3) 0.3283(3) 0.5721(2) 0.0513(16) Uani 0.545(7) 1 d . . P A -1
H37A H 0.640039 0.314724 0.581996 0.062 Uiso 0.545(7) 1 calc R U P A -1
H37B H 0.587985 0.298961 0.536725 0.062 Uiso 0.545(7) 1 calc R U P A -1
C38 C 0.6128(3) 0.4992(4) 0.6126(3) 0.0624(17) Uani 0.5 1 d . U P A -1
H38A H 0.575515 0.497190 0.636167 0.094 Uiso 0.5 1 calc R U P A -1
H38B H 0.619529 0.553039 0.599441 0.094 Uiso 0.5 1 calc R U P A -1
H38C H 0.648481 0.481956 0.634963 0.094 Uiso 0.5 1 calc R U P A -1
C30 C 0.6904(7) 0.0050(6) 0.6191(6) 0.127(6) Uani 0.599(15) 1 d . U P B 1
H30A H 0.721970 -0.011842 0.591812 0.190 Uiso 0.599(15) 1 calc R U P B 1
H30B H 0.656711 -0.033419 0.619738 0.190 Uiso 0.599(15) 1 calc R U P B 1
H30C H 0.708807 0.008848 0.657052 0.190 Uiso 0.599(15) 1 calc R U P B 1
C40 C 0.6695(4) 0.4506(5) 0.4979(3) 0.075(2) Uani 0.5 1 d . . P A -1
H40A H 0.707701 0.429864 0.514585 0.112 Uiso 0.5 1 calc R U P A -1
H40B H 0.673763 0.507241 0.492109 0.112 Uiso 0.5 1 calc R U P A -1
H40C H 0.661807 0.424945 0.461357 0.112 Uiso 0.5 1 calc R U P A -1
Si1 Si 0.63223(16) 0.4004(2) 0.55032(10) 0.0730(9) Uani 0.542(7) 1 d . . P A 2
C23 C 0.5716(3) 0.3798(4) 0.6012(3) 0.0473(18) Uani 0.455(7) 1 d . . P A 2
H23A H 0.533868 0.402549 0.584093 0.057 Uiso 0.455(7) 1 calc R U P A 2
H23B H 0.581478 0.413169 0.634365 0.057 Uiso 0.455(7) 1 calc R U P A 2
C26 C 0.6120(4) 0.3508(6) 0.4759(3) 0.092(3) Uani 0.5 1 d . . P A 2
H26A H 0.601625 0.295444 0.481842 0.138 Uiso 0.5 1 calc R U P A 2
H26B H 0.647699 0.354702 0.450450 0.138 Uiso 0.5 1 calc R U P A 2
H26C H 0.576581 0.377771 0.458749 0.138 Uiso 0.5 1 calc R U P A 2
C25 C 0.6500(4) 0.5053(6) 0.5329(5) 0.103(3) Uani 0.5 1 d . U P A 2
H25A H 0.619966 0.524768 0.505052 0.155 Uiso 0.5 1 calc R U P A 2
H25B H 0.691718 0.508986 0.516926 0.155 Uiso 0.5 1 calc R U P A 2
H25C H 0.647532 0.537017 0.567552 0.155 Uiso 0.5 1 calc R U P A 2
C24 C 0.7087(3) 0.3520(6) 0.5743(5) 0.106(3) Uani 0.5 1 d . . P A 2
H24A H 0.720058 0.371579 0.612072 0.159 Uiso 0.5 1 calc R U P A 2
H24B H 0.741511 0.364904 0.547148 0.159 Uiso 0.5 1 calc R U P A 2
H24C H 0.703358 0.295000 0.575902 0.159 Uiso 0.5 1 calc R U P A 2
C35 C 0.6339(12) -0.0092(6) 0.6017(5) 0.107(6) Uani 0.401(15) 1 d . U P B 2
H35A H 0.656811 -0.039218 0.573123 0.161 Uiso 0.401(15) 1 calc R U P B 2
H35B H 0.589427 -0.014432 0.594646 0.161 Uiso 0.401(15) 1 calc R U P B 2
H35C H 0.643615 -0.029295 0.639673 0.161 Uiso 0.401(15) 1 calc R U P B 2
C36 C 0.7243(8) 0.1227(18) 0.6321(12) 0.123(9) Uani 0.37(2) 1 d . U P B 2
H36A H 0.731071 0.179287 0.635346 0.184 Uiso 0.37(2) 1 calc R U P B 2
H36B H 0.758818 0.098762 0.611537 0.184 Uiso 0.37(2) 1 calc R U P B 2
H36C H 0.721437 0.099681 0.670234 0.184 Uiso 0.37(2) 1 calc R U P B 2
C39 C 0.5389(3) 0.4589(3) 0.5077(4) 0.084(2) Uani 0.5 1 d D . P A -1
H39A H 0.539473 0.431406 0.471126 0.126 Uiso 0.5 1 calc R U P A -1
H39B H 0.540235 0.515607 0.501115 0.126 Uiso 0.5 1 calc R U P A -1
H39C H 0.500963 0.445505 0.528299 0.126 Uiso 0.5 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
Sc1 C1 2.455(2) . ?
Sc1 C27 2.225(3) . ?
Sc1 C31 2.199(3) . ?
Sc1 C37 2.260(5) . ?
Sc1 C23 2.257(6) . ?
Si2 C34 1.876(4) . ?
Si2 C31 1.836(3) . ?
Si2 C32 1.878(3) . ?
Si2 C33 1.858(3) . ?
Si3 C27 1.829(3) . ?
Si3 C28 1.836(4) . ?
Si3 C29 1.996(8) . ?
Si3 C30 1.892(7) . ?
Si3 C35 1.997(13) . ?
Si3 C36 1.641(13) . ?
Si4 C37 1.809(6) . ?
Si4 C38 1.893(6) . ?
Si4 C40 1.852(7) . ?
Si4 C39 1.702(6) . ?
N1 C1 1.296(3) . ?
N1 C11 1.462(3) . ?
N1 C4 1.540(3) . ?
C1 C2 1.526(3) . ?
C11 C12 1.407(3) . ?
C11 C16 1.401(3) . ?
C12 C17 1.519(3) . ?
C12 C13 1.391(3) . ?
C4 C3 1.526(4) . ?
C4 C10 1.513(4) . ?
C4 C9 1.514(4) . ?
C17 H17 0.9800 . ?
C17 C19 1.520(4) . ?
C17 C18 1.540(4) . ?
C16 C15 1.395(4) . ?
C16 C20 1.524(4) . ?
C2 C5 1.553(4) . ?
C2 C3 1.538(4) . ?
C2 C7 1.532(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.378(4) . ?
C20 H20 0.9800 . ?
C20 C22 1.530(4) . ?
C20 C21 1.536(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.528(4) . ?
C14 H14 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.513(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Si1 C23 1.772(6) . ?
Si1 C26 1.953(8) . ?
Si1 C25 1.838(9) . ?
Si1 C24 1.894(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C27 Sc1 C1 108.10(10) . . ?
C27 Sc1 C37 98.09(17) . . ?
C27 Sc1 C23 126.09(18) . . ?
C31 Sc1 C1 114.16(10) . . ?
C31 Sc1 C27 108.18(11) . . ?
C31 Sc1 C37 117.73(17) . . ?
C31 Sc1 C23 92.89(18) . . ?
C37 Sc1 C1 109.03(15) . . ?
C23 Sc1 C1 106.94(17) . . ?
C34 Si2 C32 106.68(17) . . ?
C31 Si2 C34 109.47(17) . . ?
C31 Si2 C32 113.38(17) . . ?
C31 Si2 C33 111.84(16) . . ?
C33 Si2 C34 108.12(18) . . ?
C33 Si2 C32 107.10(18) . . ?
C27 Si3 C28 115.29(17) . . ?
C27 Si3 C29 110.2(2) . . ?
C27 Si3 C30 117.8(3) . . ?
C27 Si3 C35 98.6(6) . . ?
C28 Si3 C29 100.1(3) . . ?
C28 Si3 C30 110.4(5) . . ?
C28 Si3 C35 93.3(4) . . ?
C30 Si3 C29 100.6(6) . . ?
C36 Si3 C27 107.4(7) . . ?
C36 Si3 C28 126.7(12) . . ?
C36 Si3 C35 110.9(13) . . ?
C37 Si4 C38 109.5(3) . . ?
C37 Si4 C40 114.4(4) . . ?
C40 Si4 C38 107.1(3) . . ?
C39 Si4 C37 112.0(3) . . ?
C39 Si4 C38 110.6(4) . . ?
C39 Si4 C40 102.9(4) . . ?
C1 N1 C11 122.44(19) . . ?
C1 N1 C4 116.86(19) . . ?
C11 N1 C4 120.70(19) . . ?
N1 C1 Sc1 129.95(16) . . ?
N1 C1 C2 108.7(2) . . ?
C2 C1 Sc1 121.33(16) . . ?
C12 C11 N1 118.4(2) . . ?
C16 C11 N1 119.3(2) . . ?
C16 C11 C12 122.3(2) . . ?
C11 C12 C17 124.7(2) . . ?
C13 C12 C11 117.2(2) . . ?
C13 C12 C17 118.0(2) . . ?
C3 C4 N1 100.5(2) . . ?
C10 C4 N1 110.9(2) . . ?
C10 C4 C3 112.9(3) . . ?
C10 C4 C9 108.7(3) . . ?
C9 C4 N1 111.0(2) . . ?
C9 C4 C3 112.8(3) . . ?
C12 C17 H17 107.8 . . ?
C12 C17 C19 111.1(2) . . ?
C12 C17 C18 111.6(2) . . ?
C19 C17 H17 107.8 . . ?
C19 C17 C18 110.5(2) . . ?
C18 C17 H17 107.8 . . ?
C11 C16 C20 125.0(2) . . ?
C15 C16 C11 117.2(2) . . ?
C15 C16 C20 117.7(2) . . ?
C1 C2 C5 105.3(2) . . ?
C1 C2 C3 104.9(2) . . ?
C1 C2 C7 110.0(2) . . ?
C3 C2 C5 111.7(2) . . ?
C7 C2 C5 110.7(2) . . ?
C7 C2 C3 113.7(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C20 H20 108.3 . . ?
C16 C20 C22 110.9(2) . . ?
C16 C20 C21 111.5(3) . . ?
C22 C20 H20 108.3 . . ?
C22 C20 C21 109.6(3) . . ?
C21 C20 H20 108.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C5 H5A 108.5 . . ?
C2 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C2 115.3(3) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Sc1 C27 H27A 103.2 . . ?
Sc1 C27 H27B 103.2 . . ?
Si3 C27 Sc1 135.75(17) . . ?
Si3 C27 H27A 103.2 . . ?
Si3 C27 H27B 103.2 . . ?
H27A C27 H27B 105.2 . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C2 C7 H7A 108.4 . . ?
C2 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 C2 115.6(3) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Sc1 C31 H31A 105.7 . . ?
Sc1 C31 H31B 105.7 . . ?
Si2 C31 Sc1 126.59(17) . . ?
Si2 C31 H31A 105.7 . . ?
Si2 C31 H31B 105.7 . . ?
H31A C31 H31B 106.1 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Sc1 C37 H37A 103.3 . . ?
Sc1 C37 H37B 103.3 . . ?
Si4 C37 Sc1 135.5(3) . . ?
Si4 C37 H37A 103.3 . . ?
Si4 C37 H37B 103.3 . . ?
H37A C37 H37B 105.2 . . ?
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 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 Si1 C26 109.8(3) . . ?
C23 Si1 C25 118.6(5) . . ?
C23 Si1 C24 110.1(4) . . ?
C25 Si1 C26 105.0(5) . . ?
C25 Si1 C24 107.2(4) . . ?
C24 Si1 C26 105.3(5) . . ?
Sc1 C23 H23A 104.7 . . ?
Sc1 C23 H23B 104.7 . . ?
Si1 C23 Sc1 130.3(4) . . ?
Si1 C23 H23A 104.7 . . ?
Si1 C23 H23B 104.7 . . ?
H23A C23 H23B 105.7 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
Sc1 C1 C2 C5 -66.8(3) . . . . ?
Sc1 C1 C2 C3 175.21(19) . . . . ?
Sc1 C1 C2 C7 52.5(3) . . . . ?
N1 C1 C2 C5 111.2(2) . . . . ?
N1 C1 C2 C3 -6.8(3) . . . . ?
N1 C1 C2 C7 -129.5(2) . . . . ?
N1 C11 C12 C17 4.8(3) . . . . ?
N1 C11 C12 C13 -178.9(2) . . . . ?
N1 C11 C16 C15 179.4(2) . . . . ?
N1 C11 C16 C20 -3.8(4) . . . . ?
N1 C4 C3 C2 -7.9(3) . . . . ?
C1 N1 C11 C12 -89.1(3) . . . . ?
C1 N1 C11 C16 89.4(3) . . . . ?
C1 N1 C4 C3 4.0(3) . . . . ?
C1 N1 C4 C10 123.6(3) . . . . ?
C1 N1 C4 C9 -115.5(3) . . . . ?
C1 C2 C5 C6 -179.7(3) . . . . ?
C1 C2 C3 C4 9.2(3) . . . . ?
C1 C2 C7 C8 59.3(3) . . . . ?
C11 N1 C1 Sc1 -0.7(3) . . . . ?
C11 N1 C1 C2 -178.5(2) . . . . ?
C11 N1 C4 C3 -175.8(2) . . . . ?
C11 N1 C4 C10 -56.1(3) . . . . ?
C11 N1 C4 C9 64.7(3) . . . . ?
C11 C12 C17 C19 109.3(3) . . . . ?
C11 C12 C17 C18 -126.9(3) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C11 C16 C15 C14 -0.3(4) . . . . ?
C11 C16 C20 C22 -110.5(3) . . . . ?
C11 C16 C20 C21 127.2(3) . . . . ?
C12 C11 C16 C15 -2.1(4) . . . . ?
C12 C11 C16 C20 174.7(2) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C4 N1 C1 Sc1 179.55(17) . . . . ?
C4 N1 C1 C2 1.7(3) . . . . ?
C4 N1 C11 C12 90.7(3) . . . . ?
C4 N1 C11 C16 -90.8(3) . . . . ?
C17 C12 C13 C14 175.9(3) . . . . ?
C16 C11 C12 C17 -173.7(2) . . . . ?
C16 C11 C12 C13 2.6(4) . . . . ?
C16 C15 C14 C13 2.2(5) . . . . ?
C13 C12 C17 C19 -66.9(3) . . . . ?
C13 C12 C17 C18 56.9(3) . . . . ?
C15 C16 C20 C22 66.3(3) . . . . ?
C15 C16 C20 C21 -56.1(4) . . . . ?
C20 C16 C15 C14 -177.3(3) . . . . ?
C5 C2 C3 C4 -104.3(3) . . . . ?
C5 C2 C7 C8 175.2(3) . . . . ?
C3 C2 C5 C6 -66.4(4) . . . . ?
C3 C2 C7 C8 -58.1(3) . . . . ?
C7 C2 C5 C6 61.5(4) . . . . ?
C7 C2 C3 C4 129.5(3) . . . . ?
C34 Si2 C31 Sc1 45.7(2) . . . . ?
C10 C4 C3 C2 -126.0(3) . . . . ?
C9 C4 C3 C2 110.3(3) . . . . ?
C32 Si2 C31 Sc1 164.7(2) . . . . ?
C33 Si2 C31 Sc1 -74.1(3) . . . . ?
C28 Si3 C27 Sc1 -50.0(3) . . . . ?
C29 Si3 C27 Sc1 62.3(4) . . . . ?
C38 Si4 C37 Sc1 49.7(5) . . . . ?
C30 Si3 C27 Sc1 176.8(7) . . . . ?
C40 Si4 C37 Sc1 169.9(4) . . . . ?
C26 Si1 C23 Sc1 64.6(6) . . . . ?
C25 Si1 C23 Sc1 -174.8(4) . . . . ?
C24 Si1 C23 Sc1 -50.9(6) . . . . ?
C35 Si3 C27 Sc1 -147.8(5) . . . . ?
C36 Si3 C27 Sc1 97.1(14) . . . . ?
C39 Si4 C37 Sc1 -73.4(5) . . . . ?

_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 1.986
_oxdiff_exptl_absorpt_empirical_full_min 0.398
####################################################################### 
# 
# 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_20090012xiao
_database_code_depnum_ccdc_archive 'CCDC 2183254'
loop_
_audit_author_name
_audit_author_address
'Ziyu Liu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
#Added by publCIF
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H64 N Sc Si3'
_chemical_formula_sum            'C32 H64 N Sc Si3'
_chemical_formula_weight         592.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Sc Cl'
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'
Sc Sc 0.2519 0.3716 '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'

_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                   21.2782(4)
_cell_length_b                   17.1989(3)
_cell_length_c                   41.7376(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15274.4(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    27902
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.4130
_cell_measurement_theta_min      2.5910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -4 58 0.0388
-10 22 17 0.0868
-12 4 -53 0.1931
9 -22 -18 0.0814
11 -2 55 0.0338
29 7 -7 0.0653
-2 4 -58 0.1909
-29 -7 1 0.1088

_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.169
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.7855 -4.2710 57.8779 0.0938 0.3851 0.9181
-9.6688 21.8974 16.8168 0.9869 -0.1300 0.0955
-11.9771 4.2632 -52.9362 0.1245 -0.0177 -0.9921
9.3255 -21.7837 -18.3613 -0.9837 0.1295 -0.1244
10.8074 -1.6895 54.7273 -0.0087 0.0024 1.0000
28.5053 6.9502 -7.0701 -0.2281 -0.9506 0.2105
-2.0629 3.6362 -58.0155 -0.0723 -0.2954 -0.9527
-28.8700 -6.5692 0.5159 0.2209 0.9214 -0.3196

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            73359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.420
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -3.78   0.38    5.00    --  -21.28  28.00 -49.00   69
  2  ω    -23.00 101.26   0.38    5.00    --   19.72  77.00  90.00  327
  3  ω     47.00  83.86   0.38    5.00    --   19.72 178.00 -60.00   97
  4  ω    -62.00 -10.70   0.38    5.00    --   19.72 -28.00 148.00  135
;
_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      -0.0155725000
_diffrn_orient_matrix_UB_12      0.0351213000
_diffrn_orient_matrix_UB_13      0.0040006000
_diffrn_orient_matrix_UB_21      -0.0269523000
_diffrn_orient_matrix_UB_22      -0.0214487000
_diffrn_orient_matrix_UB_23      0.0047050000
_diffrn_orient_matrix_UB_31      0.0119293000
_diffrn_orient_matrix_UB_32      -0.0025331000
_diffrn_orient_matrix_UB_33      0.0158377000
_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                16006
_reflns_number_total             20247
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_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         0.769
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         20247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+6.9799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Si2) = Uanis(C25)
Uanis(Si4) = Uanis(C55)
2.a Ternary CH refined with riding coordinates:
 C15(H15), C47(H47), C18(H18), C50(H50)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C57(H57A,H57B), C61(H61A,H61B), C35(H35A,H35B), C21(H21A,
 H21B), C3(H3A,H3B), C25(H25A,H25B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C12(H12), C45(H45), C43(H43), C44(H44)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C63(H63A,H63B,H63C), C37(H37A,H37B,H37C), C26(H26A,H26B,
 H26C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C16(H16A,
 H16B,H16C), C62(H62A,H62B,H62C), C40(H40A,H40B,H40C), C59(H59A,H59B,H59C),
 C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C58(H58A,H58B,H58C), C48(H48A,H48B,H48C),
  C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C32(H32A,H32B,H32C), C23(H23A,H23B,H23C),
 C17(H17A,H17B,H17C), C60(H60A,H60B,H60C), C52(H52A,H52B,H52C), C19(H19A,H19B,
 H19C), C38(H38A,H38B,H38C), C64(H64A,H64B,H64C), C28(H28A,H28B,H28C), C51(H51A,
 H51B,H51C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C30(H30A,H30B,H30C),
 C56(H56A,H56B,H56C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C54(H54A,H54B,
 H54C)
;
_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
Sc1 Sc 0.45604(2) 0.25904(2) 0.43796(2) 0.01366(6) Uani 1 1 d . . . . .
Sc2 Sc 0.94522(2) 0.27288(2) 0.31490(2) 0.01603(6) Uani 1 1 d . . . . .
Si2 Si 0.34827(2) 0.10293(2) 0.41363(2) 0.01776(8) Uani 1 1 d . . . . .
Si6 Si 0.83524(2) 0.43459(2) 0.33164(2) 0.01888(9) Uani 1 1 d . . . . .
Si1 Si 0.36626(2) 0.42644(2) 0.41040(2) 0.01752(8) Uani 1 1 d . . . . .
Si3 Si 0.40161(2) 0.26122(2) 0.52089(2) 0.01725(8) Uani 1 1 d . . . . .
Si5 Si 0.89579(2) 0.09102(2) 0.35478(2) 0.01879(9) Uani 1 1 d . . . . .
Si4 Si 0.88441(2) 0.24371(3) 0.23505(2) 0.02633(10) Uani 1 1 d . . . . .
N1 N 0.61699(5) 0.24791(7) 0.42816(3) 0.0140(2) Uani 1 1 d . . . . .
N2 N 1.10642(5) 0.28476(7) 0.32383(3) 0.0141(2) Uani 1 1 d . . . . .
C9 C 0.62729(6) 0.23965(8) 0.46259(3) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.56138(6) 0.24840(8) 0.41497(3) 0.0145(3) Uani 1 1 d . . . . .
C33 C 1.05070(6) 0.28891(8) 0.33672(3) 0.0151(3) Uani 1 1 d . . . . .
C41 C 1.11611(6) 0.26699(8) 0.28995(3) 0.0155(3) Uani 1 1 d . . . . .
C29 C 0.44835(7) 0.21838(8) 0.48810(3) 0.0190(3) Uani 1 1 d . . . . .
H29A H 0.434631 0.164709 0.486654 0.023 Uiso 1 1 calc R U . . .
H29B H 0.491155 0.216687 0.496064 0.023 Uiso 1 1 calc R U . . .
C57 C 0.88822(7) 0.19697(8) 0.34771(3) 0.0185(3) Uani 1 1 d . . . . .
H57A H 0.891990 0.220668 0.368710 0.022 Uiso 1 1 calc R U . . .
H57B H 0.844916 0.204706 0.341186 0.022 Uiso 1 1 calc R U . . .
C42 C 1.12295(6) 0.18953(8) 0.27979(3) 0.0177(3) Uani 1 1 d . . . . .
C10 C 0.63206(6) 0.16420(8) 0.47563(3) 0.0160(3) Uani 1 1 d . . . . .
C24 C 0.37351(7) 0.40386(9) 0.36656(4) 0.0241(3) Uani 1 1 d . . . . .
H24A H 0.414189 0.419695 0.359052 0.036 Uiso 1 1 calc R U . . .
H24B H 0.341573 0.431359 0.354913 0.036 Uiso 1 1 calc R U . . .
H24C H 0.368466 0.348962 0.363276 0.036 Uiso 1 1 calc R U . . .
C46 C 1.11723(7) 0.32980(9) 0.26813(4) 0.0191(3) Uani 1 1 d . . . . .
C14 C 0.63214(6) 0.30679(8) 0.48176(3) 0.0160(3) Uani 1 1 d . . . . .
C34 C 1.05811(7) 0.31346(8) 0.37165(3) 0.0170(3) Uani 1 1 d . . . . .
C63 C 0.84580(8) 0.44753(9) 0.37586(4) 0.0247(3) Uani 1 1 d . . . . .
H63A H 0.852891 0.397817 0.385667 0.037 Uiso 1 1 calc R U . . .
H63B H 0.808682 0.470702 0.384788 0.037 Uiso 1 1 calc R U . . .
H63C H 0.881249 0.480724 0.379783 0.037 Uiso 1 1 calc R U . . .
C37 C 1.01238(7) 0.37961(9) 0.37945(4) 0.0246(3) Uani 1 1 d . . . . .
H37A H 1.020332 0.422804 0.365457 0.037 Uiso 1 1 calc R U . . .
H37B H 1.018148 0.395606 0.401289 0.037 Uiso 1 1 calc R U . . .
H37C H 0.969993 0.361875 0.376492 0.037 Uiso 1 1 calc R U . . .
C15 C 0.62002(7) 0.38927(8) 0.46974(4) 0.0192(3) Uani 1 1 d . . . . .
H15 H 0.613463 0.387268 0.446514 0.023 Uiso 1 1 calc R U . . .
C61 C 0.90586(7) 0.39252(9) 0.31321(4) 0.0221(3) Uani 1 1 d . . . . .
H61A H 0.939944 0.425481 0.320538 0.026 Uiso 1 1 calc R U . . .
H61B H 0.901264 0.403508 0.290532 0.026 Uiso 1 1 calc R U . . .
C2 C 0.56990(7) 0.25061(9) 0.37870(3) 0.0184(3) Uani 1 1 d . . . . .
C47 C 1.11994(7) 0.11862(8) 0.30168(4) 0.0199(3) Uani 1 1 d . . . . .
H47 H 1.114993 0.136699 0.323802 0.024 Uiso 1 1 calc R U . . .
C4 C 0.67361(7) 0.25486(9) 0.40520(4) 0.0202(3) Uani 1 1 d . . . . .
C35 C 1.12733(7) 0.34009(9) 0.37413(3) 0.0188(3) Uani 1 1 d . . . . .
H35A H 1.130103 0.396262 0.372606 0.023 Uiso 1 1 calc R U . . .
H35B H 1.145293 0.323883 0.394414 0.023 Uiso 1 1 calc R U . . .
C26 C 0.31270(8) 0.06234(9) 0.37584(4) 0.0241(3) Uani 1 1 d . . . . .
H26A H 0.284863 0.100110 0.366602 0.036 Uiso 1 1 calc R U . . .
H26B H 0.289599 0.015926 0.380799 0.036 Uiso 1 1 calc R U . . .
H26C H 0.345516 0.050280 0.360856 0.036 Uiso 1 1 calc R U . . .
C21 C 0.43111(7) 0.38411(8) 0.43388(4) 0.0186(3) Uani 1 1 d . . . . .
H21A H 0.424675 0.401958 0.455679 0.022 Uiso 1 1 calc R U . . .
H21B H 0.468899 0.409815 0.426341 0.022 Uiso 1 1 calc R U . . .
C36 C 1.16226(7) 0.30191(8) 0.34629(4) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.64452(7) 0.15804(9) 0.50841(4) 0.0218(3) Uani 1 1 d . . . . .
H11 H 0.647994 0.109018 0.517646 0.026 Uiso 1 1 calc R U . . .
C18 C 0.62180(7) 0.08944(8) 0.45672(4) 0.0198(3) Uani 1 1 d . . . . .
H18 H 0.619132 0.102904 0.433946 0.024 Uiso 1 1 calc R U . . .
C5 C 0.52522(7) 0.30870(9) 0.36288(4) 0.0231(3) Uani 1 1 d . . . . .
H5A H 0.482598 0.292199 0.366132 0.035 Uiso 1 1 calc R U . . .
H5B H 0.533893 0.311211 0.340334 0.035 Uiso 1 1 calc R U . . .
H5C H 0.531133 0.359148 0.372250 0.035 Uiso 1 1 calc R U . . .
C22 C 0.28757(7) 0.38988(10) 0.42476(4) 0.0271(3) Uani 1 1 d . . . . .
H22A H 0.287276 0.334073 0.424336 0.041 Uiso 1 1 calc R U . . .
H22B H 0.255048 0.409364 0.410985 0.041 Uiso 1 1 calc R U . . .
H22C H 0.280346 0.407595 0.446254 0.041 Uiso 1 1 calc R U . . .
C3 C 0.63919(7) 0.27438(10) 0.37397(4) 0.0241(3) Uani 1 1 d . . . . .
H3A H 0.657486 0.245922 0.356201 0.029 Uiso 1 1 calc R U . . .
H3B H 0.642222 0.329579 0.369452 0.029 Uiso 1 1 calc R U . . .
C31 C 0.38963(8) 0.19165(10) 0.55499(4) 0.0274(3) Uani 1 1 d . . . . .
H31A H 0.363722 0.149186 0.548029 0.041 Uiso 1 1 calc R U . . .
H31B H 0.369429 0.218123 0.572429 0.041 Uiso 1 1 calc R U . . .
H31C H 0.429595 0.172050 0.561965 0.041 Uiso 1 1 calc R U . . .
C25 C 0.39161(7) 0.19315(8) 0.40604(4) 0.01776(8) Uani 1 1 d . . . . .
H25A H 0.359790 0.230487 0.399701 0.021 Uiso 1 1 calc R U . . .
H25B H 0.416080 0.182748 0.386905 0.021 Uiso 1 1 calc R U . . .
C16 C 0.56012(7) 0.42093(9) 0.48542(4) 0.0257(3) Uani 1 1 d . . . . .
H16A H 0.526593 0.384180 0.482683 0.039 Uiso 1 1 calc R U . . .
H16B H 0.548796 0.469339 0.475526 0.039 Uiso 1 1 calc R U . . .
H16C H 0.567462 0.429111 0.507859 0.039 Uiso 1 1 calc R U . . .
C13 C 0.64482(7) 0.29658(9) 0.51420(4) 0.0212(3) Uani 1 1 d . . . . .
H13 H 0.648709 0.340036 0.527314 0.025 Uiso 1 1 calc R U . . .
C62 C 0.76422(7) 0.37233(10) 0.32435(4) 0.0286(4) Uani 1 1 d . . . . .
H62A H 0.757684 0.366720 0.301712 0.043 Uiso 1 1 calc R U . . .
H62B H 0.728013 0.396383 0.333845 0.043 Uiso 1 1 calc R U . . .
H62C H 0.770627 0.322028 0.333776 0.043 Uiso 1 1 calc R U . . .
C53 C 0.94598(7) 0.22739(9) 0.26537(4) 0.0230(3) Uani 1 1 d . . . . .
H53A H 0.984799 0.245816 0.255841 0.028 Uiso 1 1 calc R U . . .
H53B H 0.950196 0.171426 0.267305 0.028 Uiso 1 1 calc R U . . .
C40 C 1.21037(7) 0.35538(10) 0.33077(4) 0.0266(3) Uani 1 1 d . . . . .
H40A H 1.245395 0.362221 0.344994 0.040 Uiso 1 1 calc R U . . .
H40B H 1.191397 0.404933 0.326469 0.040 Uiso 1 1 calc R U . . .
H40C H 1.224694 0.332738 0.311056 0.040 Uiso 1 1 calc R U . . .
C12 C 0.65179(8) 0.22330(9) 0.52739(4) 0.0241(3) Uani 1 1 d . . . . .
H12 H 0.661352 0.217935 0.549020 0.029 Uiso 1 1 calc R U . . .
C50 C 1.10648(7) 0.41455(9) 0.27735(4) 0.0241(3) Uani 1 1 d . . . . .
H50 H 1.102935 0.417788 0.300718 0.029 Uiso 1 1 calc R U . . .
C59 C 0.83809(8) 0.04919(10) 0.38444(4) 0.0282(3) Uani 1 1 d . . . . .
H59A H 0.840188 0.078063 0.404099 0.042 Uiso 1 1 calc R U . . .
H59B H 0.848368 -0.004257 0.388520 0.042 Uiso 1 1 calc R U . . .
H59C H 0.796357 0.052459 0.375812 0.042 Uiso 1 1 calc R U . . .
C45 C 1.12668(7) 0.31245(10) 0.23583(4) 0.0255(3) Uani 1 1 d . . . . .
H45 H 1.127950 0.352709 0.220968 0.031 Uiso 1 1 calc R U . . .
C20 C 0.67643(7) 0.03217(9) 0.46110(4) 0.0263(3) Uani 1 1 d . . . . .
H20A H 0.677418 0.014436 0.482903 0.039 Uiso 1 1 calc R U . . .
H20B H 0.715324 0.057710 0.456083 0.039 Uiso 1 1 calc R U . . .
H20C H 0.670737 -0.011465 0.447053 0.039 Uiso 1 1 calc R U . . .
C7 C 0.71093(7) 0.17902(10) 0.40361(4) 0.0278(4) Uani 1 1 d . . . . .
H7A H 0.726751 0.166545 0.424525 0.042 Uiso 1 1 calc R U . . .
H7B H 0.745434 0.185007 0.388998 0.042 Uiso 1 1 calc R U . . .
H7C H 0.684027 0.137863 0.396300 0.042 Uiso 1 1 calc R U . . .
C58 C 0.97503(7) 0.06333(10) 0.37081(4) 0.0291(4) Uani 1 1 d . . . . .
H58A H 1.007180 0.086578 0.357825 0.044 Uiso 1 1 calc R U . . .
H58B H 0.979443 0.007789 0.370345 0.044 Uiso 1 1 calc R U . . .
H58C H 0.979036 0.081442 0.392472 0.044 Uiso 1 1 calc R U . . .
C48 C 1.06355(8) 0.06712(9) 0.29326(4) 0.0273(3) Uani 1 1 d . . . . .
H48A H 1.025468 0.096511 0.295598 0.041 Uiso 1 1 calc R U . . .
H48B H 1.062501 0.023098 0.307394 0.041 Uiso 1 1 calc R U . . .
H48C H 1.067348 0.049486 0.271527 0.041 Uiso 1 1 calc R U . . .
C8 C 0.71794(7) 0.31936(10) 0.41575(4) 0.0262(3) Uani 1 1 d . . . . .
H8A H 0.695628 0.367864 0.416241 0.039 Uiso 1 1 calc R U . . .
H8B H 0.752297 0.323019 0.400923 0.039 Uiso 1 1 calc R U . . .
H8C H 0.733851 0.307905 0.436750 0.039 Uiso 1 1 calc R U . . .
C43 C 1.13175(7) 0.17646(9) 0.24712(4) 0.0247(3) Uani 1 1 d . . . . .
H43 H 1.136098 0.125681 0.239790 0.030 Uiso 1 1 calc R U . . .
C6 C 0.55624(8) 0.16824(10) 0.36583(4) 0.0277(3) Uani 1 1 d . . . . .
H6A H 0.584827 0.131893 0.375439 0.042 Uiso 1 1 calc R U . . .
H6B H 0.561548 0.167651 0.342992 0.042 Uiso 1 1 calc R U . . .
H6C H 0.513857 0.153930 0.371057 0.042 Uiso 1 1 calc R U . . .
C32 C 0.44159(9) 0.34904(10) 0.53823(4) 0.0348(4) Uani 1 1 d . . . . .
H32A H 0.484023 0.336022 0.543901 0.052 Uiso 1 1 calc R U . . .
H32B H 0.419322 0.365873 0.556994 0.052 Uiso 1 1 calc R U . . .
H32C H 0.441840 0.390118 0.522655 0.052 Uiso 1 1 calc R U . . .
C23 C 0.36436(8) 0.53569(9) 0.41319(5) 0.0298(4) Uani 1 1 d . . . . .
H23A H 0.360677 0.550920 0.435237 0.045 Uiso 1 1 calc R U . . .
H23B H 0.329011 0.555175 0.401369 0.045 Uiso 1 1 calc R U . . .
H23C H 0.402438 0.556674 0.404385 0.045 Uiso 1 1 calc R U . . .
C17 C 0.67509(8) 0.44468(9) 0.47667(4) 0.0299(4) Uani 1 1 d . . . . .
H17A H 0.679893 0.450642 0.499411 0.045 Uiso 1 1 calc R U . . .
H17B H 0.666721 0.494441 0.467163 0.045 Uiso 1 1 calc R U . . .
H17C H 0.713024 0.423558 0.467774 0.045 Uiso 1 1 calc R U . . .
C60 C 0.88216(8) 0.03636(10) 0.31651(4) 0.0311(4) Uani 1 1 d . . . . .
H60A H 0.840449 0.046729 0.308854 0.047 Uiso 1 1 calc R U . . .
H60B H 0.886828 -0.018367 0.320351 0.047 Uiso 1 1 calc R U . . .
H60C H 0.912224 0.052754 0.300749 0.047 Uiso 1 1 calc R U . . .
C52 C 1.16171(8) 0.46639(10) 0.26653(5) 0.0334(4) Uani 1 1 d . . . . .
H52A H 1.163004 0.468256 0.243552 0.050 Uiso 1 1 calc R U . . .
H52B H 1.200434 0.445208 0.274479 0.050 Uiso 1 1 calc R U . . .
H52C H 1.156075 0.517980 0.274833 0.050 Uiso 1 1 calc R U . . .
C44 C 1.13419(8) 0.23661(11) 0.22544(4) 0.0293(4) Uani 1 1 d . . . . .
H44 H 1.140884 0.226329 0.203836 0.035 Uiso 1 1 calc R U . . .
C19 C 0.55993(8) 0.05084(10) 0.46648(5) 0.0345(4) Uani 1 1 d . . . . .
H19A H 0.554149 0.004024 0.454307 0.052 Uiso 1 1 calc R U . . .
H19B H 0.525704 0.085804 0.462359 0.052 Uiso 1 1 calc R U . . .
H19C H 0.561110 0.038467 0.488901 0.052 Uiso 1 1 calc R U . . .
C38 C 1.04307(8) 0.24395(10) 0.39358(4) 0.0264(3) Uani 1 1 d . . . . .
H38A H 1.000740 0.226961 0.389786 0.040 Uiso 1 1 calc R U . . .
H38B H 1.047471 0.259387 0.415567 0.040 Uiso 1 1 calc R U . . .
H38C H 1.071616 0.202137 0.389058 0.040 Uiso 1 1 calc R U . . .
C64 C 0.81491(8) 0.53410(10) 0.31544(4) 0.0310(4) Uani 1 1 d . . . . .
H64A H 0.851038 0.567351 0.316904 0.046 Uiso 1 1 calc R U . . .
H64B H 0.781113 0.555888 0.327750 0.046 Uiso 1 1 calc R U . . .
H64C H 0.802263 0.529610 0.293439 0.046 Uiso 1 1 calc R U . . .
C28 C 0.40038(10) 0.02505(10) 0.43034(5) 0.0375(4) Uani 1 1 d . . . . .
H28A H 0.437493 0.020660 0.417386 0.056 Uiso 1 1 calc R U . . .
H28B H 0.378303 -0.023629 0.430313 0.056 Uiso 1 1 calc R U . . .
H28C H 0.412060 0.038199 0.451889 0.056 Uiso 1 1 calc R U . . .
C51 C 1.04509(8) 0.44444(10) 0.26252(5) 0.0331(4) Uani 1 1 d . . . . .
H51A H 1.037613 0.496818 0.269497 0.050 Uiso 1 1 calc R U . . .
H51B H 1.010867 0.411890 0.269202 0.050 Uiso 1 1 calc R U . . .
H51C H 1.048387 0.443324 0.239586 0.050 Uiso 1 1 calc R U . . .
C39 C 1.19529(8) 0.22621(10) 0.35576(4) 0.0315(4) Uani 1 1 d . . . . .
H39A H 1.213889 0.202991 0.337117 0.047 Uiso 1 1 calc R U . . .
H39B H 1.165227 0.190958 0.364879 0.047 Uiso 1 1 calc R U . . .
H39C H 1.227474 0.237217 0.371233 0.047 Uiso 1 1 calc R U . . .
C49 C 1.18088(8) 0.07044(9) 0.29954(4) 0.0278(3) Uani 1 1 d . . . . .
H49A H 1.183737 0.046773 0.278763 0.042 Uiso 1 1 calc R U . . .
H49B H 1.180413 0.030702 0.315696 0.042 Uiso 1 1 calc R U . . .
H49C H 1.216453 0.103827 0.302843 0.042 Uiso 1 1 calc R U . . .
C30 C 0.32148(8) 0.29296(12) 0.50758(4) 0.0372(4) Uani 1 1 d . . . . .
H30A H 0.325424 0.329138 0.490184 0.056 Uiso 1 1 calc R U . . .
H30B H 0.300091 0.317505 0.525127 0.056 Uiso 1 1 calc R U . . .
H30C H 0.297886 0.248479 0.500622 0.056 Uiso 1 1 calc R U . . .
C56 C 0.89886(10) 0.18853(13) 0.19684(4) 0.0421(5) Uani 1 1 d . . . . .
H56A H 0.937315 0.206155 0.187256 0.063 Uiso 1 1 calc R U . . .
H56B H 0.864639 0.197285 0.182290 0.063 Uiso 1 1 calc R U . . .
H56C H 0.901985 0.133998 0.201478 0.063 Uiso 1 1 calc R U . . .
C27 C 0.28460(9) 0.12023(14) 0.44362(5) 0.0486(6) Uani 1 1 d . . . . .
H27A H 0.302681 0.139266 0.463180 0.073 Uiso 1 1 calc R U . . .
H27B H 0.262837 0.072369 0.447744 0.073 Uiso 1 1 calc R U . . .
H27C H 0.255562 0.157941 0.435349 0.073 Uiso 1 1 calc R U . . .
C55 C 0.80623(8) 0.21068(10) 0.25107(4) 0.02633(10) Uani 1 1 d . . . . .
H55A H 0.808506 0.156553 0.256566 0.039 Uiso 1 1 calc R U . . .
H55B H 0.774494 0.218236 0.235024 0.039 Uiso 1 1 calc R U . . .
H55C H 0.795799 0.240396 0.269801 0.039 Uiso 1 1 calc R U . . .
C54 C 0.87781(14) 0.34876(12) 0.22343(6) 0.0634(8) Uani 1 1 d . . . . .
H54A H 0.862194 0.378205 0.241275 0.095 Uiso 1 1 calc R U . . .
H54B H 0.849395 0.353786 0.205681 0.095 Uiso 1 1 calc R U . . .
H54C H 0.918447 0.368053 0.217383 0.095 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
Sc1 C1 2.4452(14) . ?
Sc1 C29 2.2128(15) . ?
Sc1 C21 2.2220(14) . ?
Sc1 C25 2.2222(14) . ?
Sc2 C33 2.4379(14) . ?
Sc2 C57 2.2473(14) . ?
Sc2 C61 2.2227(16) . ?
Sc2 C53 2.2104(15) . ?
Si2 C26 1.8838(16) . ?
Si2 C25 1.8326(14) . ?
Si2 C28 1.8737(18) . ?
Si2 C27 1.8683(18) . ?
Si6 C63 1.8725(16) . ?
Si6 C61 1.8367(15) . ?
Si6 C62 1.8769(16) . ?
Si6 C64 1.8904(16) . ?
Si1 C24 1.8770(17) . ?
Si1 C21 1.8424(15) . ?
Si1 C22 1.8863(16) . ?
Si1 C23 1.8830(16) . ?
Si3 C29 1.8451(15) . ?
Si3 C31 1.8770(16) . ?
Si3 C32 1.8785(17) . ?
Si3 C30 1.8744(18) . ?
Si5 C57 1.8530(15) . ?
Si5 C59 1.8862(16) . ?
Si5 C58 1.8757(16) . ?
Si5 C60 1.8758(17) . ?
Si4 C53 1.8430(16) . ?
Si4 C56 1.8810(19) . ?
Si4 C55 1.8806(17) . ?
Si4 C54 1.876(2) . ?
N1 C9 1.4606(18) . ?
N1 C1 1.3052(17) . ?
N1 C4 1.5441(18) . ?
N2 C33 1.3040(18) . ?
N2 C41 1.4612(18) . ?
N2 C36 1.5419(17) . ?
C9 C10 1.4109(19) . ?
C9 C14 1.4085(19) . ?
C1 C2 1.525(2) . ?
C33 C34 1.5257(19) . ?
C41 C42 1.406(2) . ?
C41 C46 1.4131(19) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C42 C47 1.525(2) . ?
C42 C43 1.395(2) . ?
C10 C11 1.398(2) . ?
C10 C18 1.524(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C46 C50 1.525(2) . ?
C46 C45 1.395(2) . ?
C14 C15 1.5267(19) . ?
C14 C13 1.392(2) . ?
C34 C37 1.532(2) . ?
C34 C35 1.5459(19) . ?
C34 C38 1.539(2) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.533(2) . ?
C15 C17 1.538(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C2 C5 1.529(2) . ?
C2 C3 1.543(2) . ?
C2 C6 1.543(2) . ?
C47 H47 0.9800 . ?
C47 C48 1.532(2) . ?
C47 C49 1.542(2) . ?
C4 C3 1.533(2) . ?
C4 C7 1.528(2) . ?
C4 C8 1.521(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.528(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C36 C40 1.521(2) . ?
C36 C39 1.532(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(2) . ?
C18 H18 0.9800 . ?
C18 C20 1.535(2) . ?
C18 C19 1.530(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.383(2) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C12 H12 0.9300 . ?
C50 H50 0.9800 . ?
C50 C52 1.543(2) . ?
C50 C51 1.534(2) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.384(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.375(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C44 H44 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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
C29 Sc1 C1 114.54(5) . . ?
C29 Sc1 C21 111.15(6) . . ?
C29 Sc1 C25 111.11(6) . . ?
C21 Sc1 C1 105.14(5) . . ?
C21 Sc1 C25 107.49(5) . . ?
C25 Sc1 C1 106.99(5) . . ?
C57 Sc2 C33 109.56(5) . . ?
C61 Sc2 C33 104.72(5) . . ?
C61 Sc2 C57 110.72(5) . . ?
C53 Sc2 C33 112.50(5) . . ?
C53 Sc2 C57 111.61(6) . . ?
C53 Sc2 C61 107.50(6) . . ?
C25 Si2 C26 111.79(7) . . ?
C25 Si2 C28 111.83(8) . . ?
C25 Si2 C27 110.24(8) . . ?
C28 Si2 C26 106.52(8) . . ?
C27 Si2 C26 109.19(8) . . ?
C27 Si2 C28 107.08(11) . . ?
C63 Si6 C62 108.92(8) . . ?
C63 Si6 C64 105.80(8) . . ?
C61 Si6 C63 111.19(7) . . ?
C61 Si6 C62 111.48(8) . . ?
C61 Si6 C64 113.21(8) . . ?
C62 Si6 C64 105.93(8) . . ?
C24 Si1 C22 108.28(8) . . ?
C24 Si1 C23 105.58(8) . . ?
C21 Si1 C24 112.04(7) . . ?
C21 Si1 C22 111.35(7) . . ?
C21 Si1 C23 112.18(7) . . ?
C23 Si1 C22 107.09(8) . . ?
C29 Si3 C31 112.40(7) . . ?
C29 Si3 C32 111.27(8) . . ?
C29 Si3 C30 112.76(8) . . ?
C31 Si3 C32 106.37(8) . . ?
C30 Si3 C31 106.66(8) . . ?
C30 Si3 C32 106.97(9) . . ?
C57 Si5 C59 115.04(7) . . ?
C57 Si5 C58 112.62(7) . . ?
C57 Si5 C60 110.11(8) . . ?
C58 Si5 C59 104.72(8) . . ?
C58 Si5 C60 108.39(8) . . ?
C60 Si5 C59 105.49(8) . . ?
C53 Si4 C56 112.90(9) . . ?
C53 Si4 C55 109.79(7) . . ?
C53 Si4 C54 112.18(9) . . ?
C55 Si4 C56 107.07(8) . . ?
C54 Si4 C56 106.20(11) . . ?
C54 Si4 C55 108.46(11) . . ?
C9 N1 C4 120.07(11) . . ?
C1 N1 C9 123.49(12) . . ?
C1 N1 C4 116.42(12) . . ?
C33 N2 C41 122.63(11) . . ?
C33 N2 C36 116.06(11) . . ?
C41 N2 C36 121.29(11) . . ?
C10 C9 N1 118.67(12) . . ?
C14 C9 N1 119.35(12) . . ?
C14 C9 C10 121.98(13) . . ?
N1 C1 Sc1 131.76(10) . . ?
N1 C1 C2 108.13(12) . . ?
C2 C1 Sc1 119.77(9) . . ?
N2 C33 Sc2 132.58(10) . . ?
N2 C33 C34 108.39(12) . . ?
C34 C33 Sc2 118.91(9) . . ?
C42 C41 N2 120.33(12) . . ?
C42 C41 C46 121.88(13) . . ?
C46 C41 N2 117.79(12) . . ?
Sc1 C29 H29A 105.3 . . ?
Sc1 C29 H29B 105.3 . . ?
Si3 C29 Sc1 127.96(8) . . ?
Si3 C29 H29A 105.3 . . ?
Si3 C29 H29B 105.3 . . ?
H29A C29 H29B 106.0 . . ?
Sc2 C57 H57A 105.2 . . ?
Sc2 C57 H57B 105.2 . . ?
Si5 C57 Sc2 128.42(8) . . ?
Si5 C57 H57A 105.2 . . ?
Si5 C57 H57B 105.2 . . ?
H57A C57 H57B 105.9 . . ?
C41 C42 C47 124.93(13) . . ?
C43 C42 C41 117.51(14) . . ?
C43 C42 C47 117.55(13) . . ?
C9 C10 C18 124.46(13) . . ?
C11 C10 C9 117.45(13) . . ?
C11 C10 C18 118.04(13) . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C41 C46 C50 124.45(14) . . ?
C45 C46 C41 117.50(14) . . ?
C45 C46 C50 118.02(14) . . ?
C9 C14 C15 124.25(13) . . ?
C13 C14 C9 117.61(13) . . ?
C13 C14 C15 118.01(13) . . ?
C33 C34 C37 110.05(12) . . ?
C33 C34 C35 104.15(11) . . ?
C33 C34 C38 109.37(12) . . ?
C37 C34 C35 111.77(12) . . ?
C37 C34 C38 108.56(13) . . ?
C38 C34 C35 112.86(12) . . ?
Si6 C63 H63A 109.5 . . ?
Si6 C63 H63B 109.5 . . ?
Si6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C15 H15 108.4 . . ?
C14 C15 C16 109.29(12) . . ?
C14 C15 C17 112.66(12) . . ?
C16 C15 H15 108.4 . . ?
C16 C15 C17 109.46(13) . . ?
C17 C15 H15 108.4 . . ?
Sc2 C61 H61A 104.4 . . ?
Sc2 C61 H61B 104.4 . . ?
Si6 C61 Sc2 131.27(8) . . ?
Si6 C61 H61A 104.4 . . ?
Si6 C61 H61B 104.4 . . ?
H61A C61 H61B 105.6 . . ?
C1 C2 C5 111.78(12) . . ?
C1 C2 C3 104.32(11) . . ?
C1 C2 C6 107.48(12) . . ?
C5 C2 C3 111.46(13) . . ?
C5 C2 C6 109.43(12) . . ?
C6 C2 C3 112.25(13) . . ?
C42 C47 H47 108.4 . . ?
C42 C47 C48 110.97(13) . . ?
C42 C47 C49 111.10(12) . . ?
C48 C47 H47 108.4 . . ?
C48 C47 C49 109.56(13) . . ?
C49 C47 H47 108.4 . . ?
C3 C4 N1 99.90(11) . . ?
C7 C4 N1 111.48(12) . . ?
C7 C4 C3 113.47(13) . . ?
C8 C4 N1 111.13(12) . . ?
C8 C4 C3 112.51(13) . . ?
C8 C4 C7 108.23(13) . . ?
C34 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 C34 106.58(11) . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Sc1 C21 H21A 105.6 . . ?
Sc1 C21 H21B 105.6 . . ?
Si1 C21 Sc1 127.02(7) . . ?
Si1 C21 H21A 105.6 . . ?
Si1 C21 H21B 105.6 . . ?
H21A C21 H21B 106.1 . . ?
C35 C36 N2 99.76(11) . . ?
C35 C36 C39 113.09(13) . . ?
C40 C36 N2 112.06(12) . . ?
C40 C36 C35 113.04(12) . . ?
C40 C36 C39 108.37(13) . . ?
C39 C36 N2 110.37(12) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.38(14) . . ?
C12 C11 H11 119.3 . . ?
C10 C18 H18 108.1 . . ?
C10 C18 C20 111.79(12) . . ?
C10 C18 C19 110.58(13) . . ?
C20 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 109.98(13) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C4 C3 C2 106.84(12) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Sc1 C25 H25A 104.9 . . ?
Sc1 C25 H25B 104.9 . . ?
Si2 C25 Sc1 129.68(8) . . ?
Si2 C25 H25A 104.9 . . ?
Si2 C25 H25B 104.9 . . ?
H25A C25 H25B 105.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.52(14) . . ?
C12 C13 H13 119.2 . . ?
Si6 C62 H62A 109.5 . . ?
Si6 C62 H62B 109.5 . . ?
Si6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Sc2 C53 H53A 105.9 . . ?
Sc2 C53 H53B 105.9 . . ?
Si4 C53 Sc2 125.66(8) . . ?
Si4 C53 H53A 105.9 . . ?
Si4 C53 H53B 105.9 . . ?
H53A C53 H53B 106.2 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C12 C13 119.98(14) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C46 C50 H50 108.5 . . ?
C46 C50 C52 111.37(13) . . ?
C46 C50 C51 110.27(14) . . ?
C52 C50 H50 108.5 . . ?
C51 C50 H50 108.5 . . ?
C51 C50 C52 109.69(13) . . ?
Si5 C59 H59A 109.5 . . ?
Si5 C59 H59B 109.5 . . ?
Si5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C46 C45 H45 119.3 . . ?
C44 C45 C46 121.39(15) . . ?
C44 C45 H45 119.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si5 C58 H58A 109.5 . . ?
Si5 C58 H58B 109.5 . . ?
Si5 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.80(15) . . ?
C44 C43 H43 119.1 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si5 C60 H60A 109.5 . . ?
Si5 C60 H60B 109.5 . . ?
Si5 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 119.91(15) . . ?
C43 C44 H44 120.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C64 H64A 109.5 . . ?
Si6 C64 H64B 109.5 . . ?
Si6 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
Sc1 C1 C2 C5 38.17(15) . . . . ?
Sc1 C1 C2 C3 158.73(9) . . . . ?
Sc1 C1 C2 C6 -81.92(13) . . . . ?
Sc2 C33 C34 C37 -44.44(14) . . . . ?
Sc2 C33 C34 C35 -164.38(9) . . . . ?
Sc2 C33 C34 C38 74.74(13) . . . . ?
N1 C9 C10 C11 177.40(12) . . . . ?
N1 C9 C10 C18 -5.35(19) . . . . ?
N1 C9 C14 C15 7.23(19) . . . . ?
N1 C9 C14 C13 -177.12(12) . . . . ?
N1 C1 C2 C5 -135.98(13) . . . . ?
N1 C1 C2 C3 -15.42(15) . . . . ?
N1 C1 C2 C6 103.93(13) . . . . ?
N1 C4 C3 C2 -18.22(15) . . . . ?
N2 C33 C34 C37 132.10(12) . . . . ?
N2 C33 C34 C35 12.16(15) . . . . ?
N2 C33 C34 C38 -108.72(13) . . . . ?
N2 C41 C42 C47 1.2(2) . . . . ?
N2 C41 C42 C43 179.69(13) . . . . ?
N2 C41 C46 C50 -2.5(2) . . . . ?
N2 C41 C46 C45 179.83(12) . . . . ?
C9 N1 C1 Sc1 11.9(2) . . . . ?
C9 N1 C1 C2 -174.94(12) . . . . ?
C9 N1 C4 C3 -171.79(12) . . . . ?
C9 N1 C4 C7 68.00(16) . . . . ?
C9 N1 C4 C8 -52.83(17) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C9 C10 C18 C20 128.90(15) . . . . ?
C9 C10 C18 C19 -108.20(16) . . . . ?
C9 C14 C15 C16 111.57(15) . . . . ?
C9 C14 C15 C17 -126.52(15) . . . . ?
C9 C14 C13 C12 -0.7(2) . . . . ?
C1 N1 C9 C10 87.60(16) . . . . ?
C1 N1 C9 C14 -92.39(16) . . . . ?
C1 N1 C4 C3 9.46(16) . . . . ?
C1 N1 C4 C7 -110.74(14) . . . . ?
C1 N1 C4 C8 128.42(13) . . . . ?
C1 C2 C3 C4 21.19(16) . . . . ?
C33 N2 C41 C42 -89.86(17) . . . . ?
C33 N2 C41 C46 89.09(16) . . . . ?
C33 N2 C36 C35 -15.20(15) . . . . ?
C33 N2 C36 C40 -135.09(13) . . . . ?
C33 N2 C36 C39 104.04(15) . . . . ?
C33 C34 C35 C36 -21.44(15) . . . . ?
C41 N2 C33 Sc2 -0.6(2) . . . . ?
C41 N2 C33 C34 -176.44(12) . . . . ?
C41 N2 C36 C35 163.26(12) . . . . ?
C41 N2 C36 C40 43.37(17) . . . . ?
C41 N2 C36 C39 -77.50(16) . . . . ?
C41 C42 C47 C48 115.63(16) . . . . ?
C41 C42 C47 C49 -122.22(15) . . . . ?
C41 C42 C43 C44 0.4(2) . . . . ?
C41 C46 C50 C52 124.69(16) . . . . ?
C41 C46 C50 C51 -113.29(16) . . . . ?
C41 C46 C45 C44 0.5(2) . . . . ?
C42 C41 C46 C50 176.44(13) . . . . ?
C42 C41 C46 C45 -1.2(2) . . . . ?
C42 C43 C44 C45 -1.2(3) . . . . ?
C10 C9 C14 C15 -172.75(13) . . . . ?
C10 C9 C14 C13 2.9(2) . . . . ?
C10 C11 C12 C13 2.0(2) . . . . ?
C24 Si1 C21 Sc1 -59.90(11) . . . . ?
C46 C41 C42 C47 -177.73(13) . . . . ?
C46 C41 C42 C43 0.8(2) . . . . ?
C46 C45 C44 C43 0.7(3) . . . . ?
C14 C9 C10 C11 -2.6(2) . . . . ?
C14 C9 C10 C18 174.64(13) . . . . ?
C14 C13 C12 C11 -1.7(2) . . . . ?
C34 C35 C36 N2 21.31(14) . . . . ?
C34 C35 C36 C40 140.48(13) . . . . ?
C34 C35 C36 C39 -95.91(14) . . . . ?
C63 Si6 C61 Sc2 73.01(12) . . . . ?
C37 C34 C35 C36 -140.22(13) . . . . ?
C15 C14 C13 C12 175.23(14) . . . . ?
C47 C42 C43 C44 179.07(14) . . . . ?
C4 N1 C9 C10 -91.06(15) . . . . ?
C4 N1 C9 C14 88.96(15) . . . . ?
C4 N1 C1 Sc1 -169.43(10) . . . . ?
C4 N1 C1 C2 3.76(16) . . . . ?
C26 Si2 C25 Sc1 -169.15(9) . . . . ?
C36 N2 C33 Sc2 177.89(9) . . . . ?
C36 N2 C33 C34 2.00(16) . . . . ?
C36 N2 C41 C42 91.77(16) . . . . ?
C36 N2 C41 C46 -89.27(15) . . . . ?
C11 C10 C18 C20 -53.86(18) . . . . ?
C11 C10 C18 C19 69.04(17) . . . . ?
C18 C10 C11 C12 -177.31(14) . . . . ?
C5 C2 C3 C4 141.97(13) . . . . ?
C22 Si1 C21 Sc1 61.54(11) . . . . ?
C31 Si3 C29 Sc1 162.30(9) . . . . ?
C13 C14 C15 C16 -64.07(16) . . . . ?
C13 C14 C15 C17 57.84(18) . . . . ?
C62 Si6 C61 Sc2 -48.74(13) . . . . ?
C50 C46 C45 C44 -177.34(15) . . . . ?
C59 Si5 C57 Sc2 -179.90(9) . . . . ?
C45 C46 C50 C52 -57.64(19) . . . . ?
C45 C46 C50 C51 64.38(18) . . . . ?
C7 C4 C3 C2 100.53(15) . . . . ?
C58 Si5 C57 Sc2 60.21(12) . . . . ?
C8 C4 C3 C2 -136.16(13) . . . . ?
C43 C42 C47 C48 -62.87(17) . . . . ?
C43 C42 C47 C49 59.27(18) . . . . ?
C6 C2 C3 C4 -94.87(15) . . . . ?
C32 Si3 C29 Sc1 -78.51(11) . . . . ?
C23 Si1 C21 Sc1 -178.45(9) . . . . ?
C60 Si5 C57 Sc2 -60.89(11) . . . . ?
C38 C34 C35 C36 97.08(14) . . . . ?
C64 Si6 C61 Sc2 -168.05(10) . . . . ?
C28 Si2 C25 Sc1 -49.81(12) . . . . ?
C30 Si3 C29 Sc1 41.69(13) . . . . ?
C56 Si4 C53 Sc2 -175.20(10) . . . . ?
C27 Si2 C25 Sc1 69.20(13) . . . . ?
C55 Si4 C53 Sc2 -55.81(12) . . . . ?
C54 Si4 C53 Sc2 64.85(15) . . . . ?

_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 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_exp_536
_database_code_depnum_ccdc_archive 'CCDC 2183261'
loop_
_audit_author_name
_audit_author_address
'Ziyu Liu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
#Added by publCIF
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H62 I3 N2 Y, C7 H8'
_chemical_formula_sum            'C47 H70 I3 N2 Y'
_chemical_formula_weight         1132.66
_chemical_absolute_configuration ?
_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 0.0033 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'
I I -0.4742 1.8119 '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'
Y Y -2.7962 3.5667 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   18.3616(4)
_cell_length_b                   13.3428(3)
_cell_length_c                   19.9386(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4884.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36166
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.5760
_cell_measurement_theta_min      2.5220
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.335
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61388
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.764
_diffrn_reflns_theta_min         2.442
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -21.00   0.50    0.29    --   17.58 -37.00 150.00   52
  2  ω     69.00  98.00   0.50    0.29    --   17.58 178.00 120.00   58
  3  ω    -12.00  75.00   0.50    0.29    --   17.58  57.00-120.00  174
  4  ω    -10.00  16.00   0.50    0.29    --   17.58 -37.00 150.00   52
  5  ω    -12.00  79.00   0.50    0.29    --   17.58  57.00   0.00  182
  6  ω     71.00  97.00   0.50    0.29    --   17.58 178.00-180.00   52
  7  ω    -21.00  49.00   0.50    0.29    --  -18.20  19.00 120.00  140
  8  ω    -16.00  28.00   0.50    0.29    --  -18.20 -99.00  90.00   88
  9  ω   -108.00  54.00   0.50    0.29    --  -18.20   0.00 -30.00  324
;
_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      0.0010665000
_diffrn_orient_matrix_UB_12      -0.0479521000
_diffrn_orient_matrix_UB_13      0.0153019000
_diffrn_orient_matrix_UB_21      0.0086878000
_diffrn_orient_matrix_UB_22      -0.0219688000
_diffrn_orient_matrix_UB_23      -0.0314015000
_diffrn_orient_matrix_UB_31      0.0376308000
_diffrn_orient_matrix_UB_32      0.0064501000
_diffrn_orient_matrix_UB_33      0.0067980000
_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         0.845
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                11385
_reflns_number_total             13316
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.028(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         13316
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.064
_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)+(0.0249P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.02792
 -0.02792
2. Restrained distances
 C41-C42
 1.51 with sigma of 0.02
 C42-C47 = C42-C43 = C46-C45
 1.39 with sigma of 0.02
 C47-C46 = C45-C44 = C44-C43
 1.38 with sigma of 0.02
 C42-C46
 2.42 with sigma of 0.04
 C47-C45
 2.39 with sigma of 0.04
 C42-C44
 2.41 with sigma of 0.04
 C46-C44 = C45-C43
 2.4 with sigma of 0.04
 C41-C47 = C41-C43
 2.52 with sigma of 0.04
 C42-C47 \\sim C47-C46 \\sim C46-C45 \\sim C45-C44 \\sim C44-C43 \\sim C43-C42
 with sigma of 0.02
 C42-C44 \\sim C42-C46 \\sim C43-C45 \\sim C47-C43 \\sim C46-C44 \\sim C47-C45
 with sigma of 0.04
 C41-C43 \\sim C41-C47
 with sigma of 0.04
3. Restrained planarity
 C41, C42, C47, C46, C45, C44, C43
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C41 \\sim C42 \\sim C47 \\sim C46 \\sim C45 \\sim C44 \\sim C43: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C41, C42, C47, C46, C45, C44, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C18(H18), C15(H15), C38(H38), C35(H35)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C32(H32), C12(H12), C31(H31), C33(H33), C13(H13), C47(H47),
 C46(H46), C45(H45), C44(H44), C43(H43)
6.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C36(H36A,H36B,H36C), C28(H28A,H28B,
 H28C), C39(H39A,H39B,H39C), C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C19(H19A,
 H19B,H19C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C40(H40A,H40B,H40C), C37(H37A,
 H37B,H37C), C27(H27A,H27B,H27C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C16(H16A,
 H16B,H16C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
I1 I 0.47272(2) 0.68544(2) 0.41980(2) 0.02694(7) Uani 1 1 d . . . . .
I2 I 0.63154(2) 0.53936(2) 0.58534(2) 0.03161(7) Uani 1 1 d . . . . .
I3 I 0.66302(2) 0.90730(2) 0.45598(2) 0.04140(9) Uani 1 1 d . . . . .
Y1 Y 0.60219(2) 0.71334(3) 0.49717(2) 0.02072(9) Uani 1 1 d . . . . .
N2 N 0.69131(17) 0.5413(3) 0.38251(17) 0.0183(7) Uani 1 1 d . . . . .
N1 N 0.49432(18) 0.8590(3) 0.61580(19) 0.0220(7) Uani 1 1 d . . . . .
C1 C 0.5557(2) 0.8127(3) 0.6033(2) 0.0218(9) Uani 1 1 d . . . . .
C23 C 0.8129(2) 0.5269(3) 0.4179(3) 0.0259(9) Uani 1 1 d . . . . .
H23A H 0.861294 0.536659 0.399564 0.031 Uiso 1 1 calc R U . . .
H23B H 0.816281 0.482049 0.456023 0.031 Uiso 1 1 calc R U . . .
C21 C 0.69829(19) 0.6159(3) 0.4249(2) 0.0203(8) Uani 1 1 d . . . . .
C34 C 0.5771(2) 0.4403(3) 0.3656(2) 0.0206(9) Uani 1 1 d . . . . .
C9 C 0.4270(2) 0.8473(3) 0.5761(2) 0.0227(9) Uani 1 1 d . . . . .
C22 C 0.7799(2) 0.6281(3) 0.4394(2) 0.0230(9) Uani 1 1 d . . . . .
C2 C 0.6073(2) 0.8368(3) 0.6621(3) 0.0294(10) Uani 1 1 d . . . . .
C18 C 0.4018(2) 0.6769(3) 0.6349(2) 0.0248(9) Uani 1 1 d . . . . .
H18 H 0.447665 0.693115 0.657485 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7987(2) 0.6553(4) 0.5111(2) 0.0298(11) Uani 1 1 d . . . . .
H25A H 0.781900 0.603471 0.540670 0.045 Uiso 1 1 calc R U . . .
H25B H 0.775542 0.717508 0.522670 0.045 Uiso 1 1 calc R U . . .
H25C H 0.850510 0.662340 0.515416 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3833(2) 0.7628(3) 0.5882(2) 0.0219(8) Uani 1 1 d . . . . .
C11 C 0.3174(2) 0.7559(4) 0.5530(2) 0.0271(10) Uani 1 1 d . . . . .
H11 H 0.287636 0.700398 0.559589 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6233(2) 0.5194(3) 0.3459(2) 0.0187(9) Uani 1 1 d . . . . .
C20 C 0.4126(2) 0.5798(3) 0.5961(2) 0.0309(11) Uani 1 1 d . . . . .
H20A H 0.367382 0.559986 0.575947 0.046 Uiso 1 1 calc R U . . .
H20B H 0.428888 0.528249 0.626172 0.046 Uiso 1 1 calc R U . . .
H20C H 0.448492 0.589870 0.561708 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4075(2) 0.9212(3) 0.5290(2) 0.0259(10) Uani 1 1 d . . . . .
C24 C 0.7623(2) 0.4831(3) 0.3647(2) 0.0226(9) Uani 1 1 d . . . . .
C15 C 0.4557(3) 1.0083(3) 0.5060(3) 0.0361(12) Uani 1 1 d . . . . .
H15 H 0.501227 1.006985 0.531542 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5847(2) 0.3769(3) 0.4286(2) 0.0253(10) Uani 1 1 d . . . . .
H38 H 0.627963 0.399014 0.453306 0.030 Uiso 1 1 calc R U . . .
C32 C 0.4992(2) 0.4811(4) 0.2705(2) 0.0262(10) Uani 1 1 d . . . . .
H32 H 0.458006 0.467536 0.244977 0.031 Uiso 1 1 calc R U . . .
C36 C 0.6144(3) 0.7675(4) 0.2765(3) 0.0422(13) Uani 1 1 d . . . . .
H36A H 0.571697 0.770280 0.248804 0.063 Uiso 1 1 calc R U . . .
H36B H 0.646430 0.821658 0.265032 0.063 Uiso 1 1 calc R U . . .
H36C H 0.600485 0.773134 0.322800 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7858(2) 0.5024(4) 0.2937(3) 0.0320(11) Uani 1 1 d . . . . .
H28A H 0.747289 0.483784 0.263573 0.048 Uiso 1 1 calc R U . . .
H28B H 0.828438 0.463454 0.283874 0.048 Uiso 1 1 calc R U . . .
H28C H 0.796647 0.572304 0.288205 0.048 Uiso 1 1 calc R U . . .
C39 C 0.5176(2) 0.3900(4) 0.4736(3) 0.0325(11) Uani 1 1 d . . . . .
H39A H 0.507059 0.460124 0.478469 0.049 Uiso 1 1 calc R U . . .
H39B H 0.527232 0.361457 0.516903 0.049 Uiso 1 1 calc R U . . .
H39C H 0.476674 0.356793 0.453623 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2958(2) 0.8293(4) 0.5088(3) 0.0314(11) Uani 1 1 d . . . . .
H12 H 0.251087 0.824333 0.487140 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8073(2) 0.7146(4) 0.3940(3) 0.0289(10) Uani 1 1 d . . . . .
H26A H 0.859240 0.720575 0.398241 0.043 Uiso 1 1 calc R U . . .
H26B H 0.784718 0.776211 0.407513 0.043 Uiso 1 1 calc R U . . .
H26C H 0.795046 0.700428 0.348187 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6072(2) 0.5800(3) 0.2896(2) 0.0218(9) Uani 1 1 d . . . . .
C17 C 0.4732(3) 0.9977(4) 0.4316(3) 0.0434(14) Uani 1 1 d . . . . .
H17A H 0.495272 0.933551 0.423653 0.065 Uiso 1 1 calc R U . . .
H17B H 0.506301 1.049798 0.418441 0.065 Uiso 1 1 calc R U . . .
H17C H 0.429157 1.003035 0.405969 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5443(2) 0.5597(3) 0.2536(2) 0.0241(9) Uani 1 1 d . . . . .
H31 H 0.532285 0.600076 0.217256 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5156(2) 0.4229(3) 0.3255(2) 0.0243(9) Uani 1 1 d . . . . .
H33 H 0.484802 0.370031 0.336474 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3408(2) 0.9104(4) 0.4967(3) 0.0324(11) Uani 1 1 d . . . . .
H13 H 0.326013 0.959017 0.466169 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6534(2) 0.6678(4) 0.2654(2) 0.0277(10) Uani 1 1 d . . . . .
H35 H 0.698577 0.668621 0.291578 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3431(3) 0.6604(4) 0.6892(3) 0.0354(12) Uani 1 1 d . . . . .
H19A H 0.331957 0.723126 0.710378 0.053 Uiso 1 1 calc R U . . .
H19B H 0.361021 0.614054 0.722124 0.053 Uiso 1 1 calc R U . . .
H19C H 0.299896 0.633673 0.668823 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6101(3) 0.7464(4) 0.7104(3) 0.0440(14) Uani 1 1 d . . . . .
H5A H 0.561427 0.724715 0.720379 0.066 Uiso 1 1 calc R U . . .
H5B H 0.634129 0.765675 0.751170 0.066 Uiso 1 1 calc R U . . .
H5C H 0.636467 0.692507 0.689689 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6849(2) 0.8588(5) 0.6384(3) 0.0453(15) Uani 1 1 d . . . . .
H6A H 0.704198 0.800974 0.615951 0.068 Uiso 1 1 calc R U . . .
H6B H 0.714937 0.874578 0.676432 0.068 Uiso 1 1 calc R U . . .
H6C H 0.684356 0.914644 0.608095 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4914(3) 0.9208(3) 0.6816(3) 0.0306(11) Uani 1 1 d . . . . .
C40 C 0.5927(3) 0.2646(3) 0.4124(3) 0.0359(12) Uani 1 1 d . . . . .
H40A H 0.548427 0.240327 0.392665 0.054 Uiso 1 1 calc R U . . .
H40B H 0.602512 0.228218 0.452960 0.054 Uiso 1 1 calc R U . . .
H40C H 0.632243 0.255235 0.381508 0.054 Uiso 1 1 calc R U . . .
C37 C 0.6738(3) 0.6566(5) 0.1908(3) 0.0425(13) Uani 1 1 d . . . . .
H37A H 0.630234 0.654225 0.164253 0.064 Uiso 1 1 calc R U . . .
H37B H 0.700911 0.595740 0.184593 0.064 Uiso 1 1 calc R U . . .
H37C H 0.702960 0.712671 0.177160 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7523(3) 0.3718(3) 0.3740(3) 0.0336(11) Uani 1 1 d . . . . .
H27A H 0.734293 0.358775 0.418334 0.050 Uiso 1 1 calc R U . . .
H27B H 0.798135 0.338500 0.367924 0.050 Uiso 1 1 calc R U . . .
H27C H 0.717958 0.347269 0.341547 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5726(3) 0.9278(4) 0.6961(3) 0.0353(12) Uani 1 1 d . . . . .
H3A H 0.581378 0.926316 0.744098 0.042 Uiso 1 1 calc R U . . .
H3B H 0.592508 0.989467 0.678065 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4586(3) 1.0236(4) 0.6710(3) 0.0460(15) Uani 1 1 d . . . . .
H8A H 0.486298 1.059148 0.637780 0.069 Uiso 1 1 calc R U . . .
H8B H 0.459612 1.060160 0.712462 0.069 Uiso 1 1 calc R U . . .
H8C H 0.409177 1.016777 0.656054 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4469(3) 0.8662(4) 0.7349(3) 0.0441(13) Uani 1 1 d . . . . .
H7A H 0.396845 0.863348 0.721201 0.066 Uiso 1 1 calc R U . . .
H7B H 0.450619 0.901408 0.776706 0.066 Uiso 1 1 calc R U . . .
H7C H 0.465370 0.799307 0.740251 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4179(3) 1.1105(4) 0.5171(4) 0.0527(17) Uani 1 1 d . . . . .
H16A H 0.379216 1.118385 0.485157 0.079 Uiso 1 1 calc R U . . .
H16B H 0.452767 1.163448 0.511322 0.079 Uiso 1 1 calc R U . . .
H16C H 0.398348 1.113167 0.561702 0.079 Uiso 1 1 calc R U . . .
C41 C 0.3743(7) 0.7667(8) 0.1395(7) 0.153(5) Uani 1 1 d D U . . .
H41A H 0.340871 0.717024 0.123230 0.230 Uiso 1 1 calc R U . . .
H41B H 0.417839 0.734573 0.155166 0.230 Uiso 1 1 calc R U . . .
H41C H 0.386244 0.812242 0.103845 0.230 Uiso 1 1 calc R U . . .
C42 C 0.3415(4) 0.8208(5) 0.1932(5) 0.085(2) Uani 1 1 d D U . . .
C47 C 0.2838(4) 0.8809(5) 0.1865(4) 0.0686(19) Uani 1 1 d D U . . .
H47 H 0.262919 0.888820 0.144358 0.082 Uiso 1 1 calc R U . . .
C46 C 0.2529(4) 0.9343(6) 0.2432(5) 0.089(2) Uani 1 1 d D U . . .
H46 H 0.213814 0.977692 0.237333 0.107 Uiso 1 1 calc R U . . .
C45 C 0.2817(4) 0.9199(6) 0.3035(5) 0.086(2) Uani 1 1 d D U . . .
H45 H 0.262858 0.951733 0.341236 0.103 Uiso 1 1 calc R U . . .
C44 C 0.3429(4) 0.8534(6) 0.3083(5) 0.083(2) Uani 1 1 d D U . . .
H44 H 0.362790 0.843330 0.350689 0.099 Uiso 1 1 calc R U . . .
C43 C 0.3740(4) 0.8047(6) 0.2570(4) 0.084(2) Uani 1 1 d D U . . .
H43 H 0.414090 0.763073 0.262798 0.101 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
I1 Y1 2.8582(5) . ?
I2 Y1 2.9614(5) . ?
I3 Y1 2.9360(5) . ?
Y1 C1 2.639(4) . ?
Y1 C21 2.623(4) . ?
N2 C21 1.312(5) . ?
N2 C29 1.475(5) . ?
N2 C24 1.558(5) . ?
N1 C1 1.309(5) . ?
N1 C9 1.477(5) . ?
N1 C4 1.550(6) . ?
C1 C2 1.541(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.541(6) . ?
C23 C24 1.526(6) . ?
C21 C22 1.535(5) . ?
C34 C29 1.410(6) . ?
C34 C38 1.521(6) . ?
C34 C33 1.403(6) . ?
C9 C10 1.405(6) . ?
C9 C14 1.408(6) . ?
C22 C25 1.514(6) . ?
C22 C26 1.550(6) . ?
C2 C5 1.544(7) . ?
C2 C6 1.530(7) . ?
C2 C3 1.530(6) . ?
C18 H18 0.9800 . ?
C18 C10 1.515(6) . ?
C18 C20 1.522(6) . ?
C18 C19 1.543(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 C11 1.401(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(7) . ?
C29 C30 1.415(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C14 C15 1.531(7) . ?
C14 C13 1.392(7) . ?
C24 C28 1.502(7) . ?
C24 C27 1.508(6) . ?
C15 H15 0.9800 . ?
C15 C17 1.523(8) . ?
C15 C16 1.546(7) . ?
C38 H38 0.9800 . ?
C38 C39 1.534(6) . ?
C38 C40 1.539(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.378(6) . ?
C32 C33 1.378(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C35 1.527(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.382(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 C31 1.387(6) . ?
C30 C35 1.525(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C13 H13 0.9300 . ?
C35 H35 0.9800 . ?
C35 C37 1.540(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 C3 1.521(7) . ?
C4 C8 1.512(7) . ?
C4 C7 1.526(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.425(12) . ?
C42 C47 1.335(9) . ?
C42 C43 1.421(10) . ?
C47 H47 0.9300 . ?
C47 C46 1.451(10) . ?
C46 H46 0.9300 . ?
C46 C45 1.328(10) . ?
C45 H45 0.9300 . ?
C45 C44 1.436(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.339(10) . ?
C43 H43 0.9300 . ?

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
I1 Y1 I2 111.696(15) . . ?
I1 Y1 I3 106.271(16) . . ?
I3 Y1 I2 141.983(17) . . ?
C1 Y1 I1 103.26(9) . . ?
C1 Y1 I2 88.67(9) . . ?
C1 Y1 I3 84.51(9) . . ?
C21 Y1 I1 101.45(9) . . ?
C21 Y1 I2 79.34(9) . . ?
C21 Y1 I3 91.58(9) . . ?
C21 Y1 C1 155.10(13) . . ?
C21 N2 C29 123.5(3) . . ?
C21 N2 C24 116.3(3) . . ?
C29 N2 C24 119.8(3) . . ?
C1 N1 C9 124.7(4) . . ?
C1 N1 C4 116.2(4) . . ?
C9 N1 C4 118.8(3) . . ?
N1 C1 Y1 131.9(3) . . ?
N1 C1 C2 106.6(4) . . ?
C2 C1 Y1 121.1(3) . . ?
H23A C23 H23B 108.6 . . ?
C22 C23 H23A 110.3 . . ?
C22 C23 H23B 110.3 . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C24 C23 C22 106.9(3) . . ?
N2 C21 Y1 131.6(3) . . ?
N2 C21 C22 107.3(3) . . ?
C22 C21 Y1 120.0(3) . . ?
C29 C34 C38 126.2(4) . . ?
C33 C34 C29 116.7(4) . . ?
C33 C34 C38 116.9(4) . . ?
C10 C9 N1 118.1(4) . . ?
C10 C9 C14 122.1(4) . . ?
C14 C9 N1 119.7(4) . . ?
C23 C22 C26 111.2(4) . . ?
C21 C22 C23 103.7(3) . . ?
C21 C22 C26 106.6(3) . . ?
C25 C22 C23 112.6(4) . . ?
C25 C22 C21 115.2(4) . . ?
C25 C22 C26 107.4(4) . . ?
C1 C2 C5 109.4(4) . . ?
C6 C2 C1 112.2(4) . . ?
C6 C2 C5 108.1(4) . . ?
C6 C2 C3 111.9(4) . . ?
C3 C2 C1 104.3(3) . . ?
C3 C2 C5 111.0(4) . . ?
C10 C18 H18 108.0 . . ?
C10 C18 C20 111.2(4) . . ?
C10 C18 C19 112.5(4) . . ?
C20 C18 H18 108.0 . . ?
C20 C18 C19 109.0(4) . . ?
C19 C18 H18 108.0 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C10 C18 125.8(4) . . ?
C11 C10 C9 117.3(4) . . ?
C11 C10 C18 116.9(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C34 C29 N2 121.3(4) . . ?
C34 C29 C30 121.5(4) . . ?
C30 C29 N2 117.1(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C14 C15 125.8(4) . . ?
C13 C14 C9 117.3(4) . . ?
C13 C14 C15 116.6(4) . . ?
C23 C24 N2 99.2(3) . . ?
C28 C24 N2 111.7(4) . . ?
C28 C24 C23 114.5(4) . . ?
C28 C24 C27 108.6(4) . . ?
C27 C24 N2 111.1(3) . . ?
C27 C24 C23 111.5(4) . . ?
C14 C15 H15 108.9 . . ?
C14 C15 C16 111.6(4) . . ?
C17 C15 C14 110.1(4) . . ?
C17 C15 H15 108.9 . . ?
C17 C15 C16 108.4(5) . . ?
C16 C15 H15 108.9 . . ?
C34 C38 H38 108.8 . . ?
C34 C38 C39 110.2(3) . . ?
C34 C38 C40 112.2(4) . . ?
C39 C38 H38 108.8 . . ?
C39 C38 C40 108.1(4) . . ?
C40 C38 H38 108.8 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.5(4) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C30 C35 125.1(4) . . ?
C31 C30 C29 118.2(4) . . ?
C31 C30 C35 116.7(4) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C34 C33 H33 118.8 . . ?
C32 C33 C34 122.4(4) . . ?
C32 C33 H33 118.8 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.1 . . ?
C36 C35 H35 108.1 . . ?
C36 C35 C37 109.9(4) . . ?
C30 C35 C36 111.2(4) . . ?
C30 C35 H35 108.1 . . ?
C30 C35 C37 111.5(4) . . ?
C37 C35 H35 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 N1 99.2(4) . . ?
C3 C4 C7 114.8(5) . . ?
C8 C4 N1 112.2(4) . . ?
C8 C4 C3 111.2(4) . . ?
C8 C4 C7 108.5(4) . . ?
C7 C4 N1 110.7(4) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C4 C3 C2 106.0(4) . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C47 C42 C41 124.3(10) . . ?
C47 C42 C43 120.9(8) . . ?
C43 C42 C41 114.8(9) . . ?
C42 C47 H47 119.1 . . ?
C42 C47 C46 121.8(7) . . ?
C46 C47 H47 119.1 . . ?
C47 C46 H46 120.7 . . ?
C45 C46 C47 118.6(8) . . ?
C45 C46 H46 120.7 . . ?
C46 C45 H45 121.3 . . ?
C46 C45 C44 117.4(8) . . ?
C44 C45 H45 121.3 . . ?
C45 C44 H44 117.2 . . ?
C43 C44 C45 125.6(8) . . ?
C43 C44 H44 117.2 . . ?
C42 C43 H43 122.2 . . ?
C44 C43 C42 115.6(8) . . ?
C44 C43 H43 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 C1 C2 C5 -84.7(4) . . . . ?
Y1 C1 C2 C6 35.3(5) . . . . ?
Y1 C1 C2 C3 156.6(3) . . . . ?
Y1 C21 C22 C23 150.6(3) . . . . ?
Y1 C21 C22 C25 27.1(5) . . . . ?
Y1 C21 C22 C26 -91.9(4) . . . . ?
N2 C21 C22 C23 -19.0(5) . . . . ?
N2 C21 C22 C25 -142.6(4) . . . . ?
N2 C21 C22 C26 98.4(4) . . . . ?
N2 C29 C30 C31 178.8(4) . . . . ?
N2 C29 C30 C35 -2.0(6) . . . . ?
N1 C1 C2 C5 101.7(4) . . . . ?
N1 C1 C2 C6 -138.3(4) . . . . ?
N1 C1 C2 C3 -17.0(5) . . . . ?
N1 C9 C10 C18 -5.3(6) . . . . ?
N1 C9 C10 C11 176.3(4) . . . . ?
N1 C9 C14 C15 9.9(7) . . . . ?
N1 C9 C14 C13 -175.1(4) . . . . ?
N1 C4 C3 C2 -25.6(5) . . . . ?
C1 N1 C9 C10 80.3(6) . . . . ?
C1 N1 C9 C14 -101.3(5) . . . . ?
C1 N1 C4 C3 16.5(5) . . . . ?
C1 N1 C4 C8 134.0(4) . . . . ?
C1 N1 C4 C7 -104.6(5) . . . . ?
C1 C2 C3 C4 27.3(5) . . . . ?
C21 N2 C29 C34 -103.0(5) . . . . ?
C21 N2 C29 C30 78.1(5) . . . . ?
C21 N2 C24 C23 11.0(5) . . . . ?
C21 N2 C24 C28 -110.0(4) . . . . ?
C21 N2 C24 C27 128.4(4) . . . . ?
C34 C29 C30 C31 -0.2(6) . . . . ?
C34 C29 C30 C35 179.1(4) . . . . ?
C9 N1 C1 Y1 14.5(6) . . . . ?
C9 N1 C1 C2 -172.9(4) . . . . ?
C9 N1 C4 C3 -170.0(4) . . . . ?
C9 N1 C4 C8 -52.5(5) . . . . ?
C9 N1 C4 C7 68.9(5) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C9 C14 C15 C17 115.6(5) . . . . ?
C9 C14 C15 C16 -123.9(5) . . . . ?
C9 C14 C13 C12 -1.6(7) . . . . ?
C22 C23 C24 N2 -22.1(4) . . . . ?
C22 C23 C24 C28 96.9(4) . . . . ?
C22 C23 C24 C27 -139.3(4) . . . . ?
C18 C10 C11 C12 -179.3(4) . . . . ?
C10 C9 C14 C15 -171.8(4) . . . . ?
C10 C9 C14 C13 3.2(7) . . . . ?
C10 C11 C12 C13 2.3(7) . . . . ?
C11 C12 C13 C14 -1.1(8) . . . . ?
C29 N2 C21 Y1 24.8(6) . . . . ?
C29 N2 C21 C22 -167.1(4) . . . . ?
C29 N2 C24 C23 -176.5(4) . . . . ?
C29 N2 C24 C28 62.5(5) . . . . ?
C29 N2 C24 C27 -59.0(5) . . . . ?
C29 C34 C38 C39 118.1(4) . . . . ?
C29 C34 C38 C40 -121.4(5) . . . . ?
C29 C34 C33 C32 -1.8(6) . . . . ?
C29 C30 C31 C32 -1.8(6) . . . . ?
C29 C30 C35 C36 -110.9(5) . . . . ?
C29 C30 C35 C37 126.1(5) . . . . ?
C20 C18 C10 C9 -114.2(5) . . . . ?
C20 C18 C10 C11 64.3(5) . . . . ?
C14 C9 C10 C18 176.4(4) . . . . ?
C14 C9 C10 C11 -2.1(6) . . . . ?
C24 N2 C21 Y1 -162.9(3) . . . . ?
C24 N2 C21 C22 5.1(5) . . . . ?
C24 N2 C29 C34 85.1(5) . . . . ?
C24 N2 C29 C30 -93.9(4) . . . . ?
C24 C23 C22 C21 26.1(5) . . . . ?
C24 C23 C22 C25 151.3(4) . . . . ?
C24 C23 C22 C26 -88.2(4) . . . . ?
C15 C14 C13 C12 173.9(5) . . . . ?
C38 C34 C29 N2 7.4(6) . . . . ?
C38 C34 C29 C30 -173.7(4) . . . . ?
C38 C34 C33 C32 174.2(4) . . . . ?
C31 C32 C33 C34 0.0(7) . . . . ?
C31 C30 C35 C36 68.3(5) . . . . ?
C31 C30 C35 C37 -54.7(6) . . . . ?
C33 C34 C29 N2 -177.1(4) . . . . ?
C33 C34 C29 C30 1.9(6) . . . . ?
C33 C34 C38 C39 -57.5(5) . . . . ?
C33 C34 C38 C40 63.0(5) . . . . ?
C33 C32 C31 C30 1.9(7) . . . . ?
C13 C14 C15 C17 -59.4(5) . . . . ?
C13 C14 C15 C16 61.1(6) . . . . ?
C35 C30 C31 C32 178.9(4) . . . . ?
C19 C18 C10 C9 123.2(5) . . . . ?
C19 C18 C10 C11 -58.3(6) . . . . ?
C5 C2 C3 C4 -90.4(5) . . . . ?
C6 C2 C3 C4 148.8(5) . . . . ?
C4 N1 C1 Y1 -172.4(3) . . . . ?
C4 N1 C1 C2 0.2(5) . . . . ?
C4 N1 C9 C10 -92.6(5) . . . . ?
C4 N1 C9 C14 85.8(5) . . . . ?
C8 C4 C3 C2 -143.9(5) . . . . ?
C7 C4 C3 C2 92.4(5) . . . . ?
C41 C42 C47 C46 -179.8(7) . . . . ?
C41 C42 C43 C44 -178.8(7) . . . . ?
C42 C47 C46 C45 -2.2(11) . . . . ?
C47 C42 C43 C44 -0.1(10) . . . . ?
C47 C46 C45 C44 1.3(11) . . . . ?
C46 C45 C44 C43 0.3(12) . . . . ?
C45 C44 C43 C42 -0.9(12) . . . . ?
C43 C42 C47 C46 1.6(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 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.788
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.02792
2 -0.02792

####################################################################### 
# 
# 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_lzy0602-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2183257'
loop_
_audit_author_name
_audit_author_address
'Ziyu Liu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
#Added by publCIF
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H68 N Si3 Y'
_chemical_formula_sum            'C34 H68 N Si3 Y'
_chemical_formula_weight         664.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Y'
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'
Y Y -2.7962 3.5667 '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                   10.4317(3)
_cell_length_b                   19.7613(7)
_cell_length_c                   21.4276(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.418(3)
_cell_angle_gamma                90
_cell_volume                     4380.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10026
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.8640
_cell_measurement_theta_min      2.2670
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.480
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  74.00   0.50   10.71    --  -15.70  19.00 -30.00  282
  2  ω   -105.00 -74.00   0.50   10.71    --  -15.70  19.00 -30.00   62
  3  ω     -5.00 105.00   0.50   10.71    --   15.80  57.00   0.00  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0333745000
_diffrn_orient_matrix_UB_12      0.0217543000
_diffrn_orient_matrix_UB_13      -0.0228840000
_diffrn_orient_matrix_UB_21      0.0198687000
_diffrn_orient_matrix_UB_22      -0.0203761000
_diffrn_orient_matrix_UB_23      -0.0242340000
_diffrn_orient_matrix_UB_31      -0.0565970000
_diffrn_orient_matrix_UB_32      -0.0200273000
_diffrn_orient_matrix_UB_33      -0.0002508000
_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                8149
_reflns_number_total             10852
_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 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_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         1.338
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.076
_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)+(0.0678P)²+0.8309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1229
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Si3-C34A \\sim Si3-C34
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34A) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(C34)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C3(H3A,H3B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C14(H14)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C5(H5A,H5B,H5C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C),
  C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,
 H33B,H33C), C34A(H34A,H34B,H34C), C34(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Y1 Y 0.70150(2) 0.31082(2) 0.35809(2) 0.02824(7) Uani 1 1 d . . . . .
Si1 Si 0.47281(7) 0.22102(4) 0.45508(3) 0.04311(17) Uani 1 1 d . . . . .
Si2 Si 0.86825(7) 0.15900(4) 0.29790(4) 0.0488(2) Uani 1 1 d . . . . .
Si3 Si 0.95516(8) 0.33468(5) 0.50330(4) 0.0542(2) Uani 1 1 d D . . . .
N1 N 0.55921(17) 0.43985(9) 0.25697(9) 0.0315(4) Uani 1 1 d . . . . .
C11 C 0.4463(2) 0.43281(11) 0.29078(10) 0.0302(5) Uani 1 1 d . . . . .
C16 C 0.4418(2) 0.47122(11) 0.34525(11) 0.0347(5) Uani 1 1 d . . . . .
C1 C 0.6620(2) 0.40326(11) 0.27166(10) 0.0305(5) Uani 1 1 d . . . . .
C23 C 0.5436(3) 0.29829(14) 0.42768(14) 0.0431(6) Uani 1 1 d . . . . .
C15 C 0.3349(2) 0.46334(13) 0.37714(12) 0.0418(6) Uani 1 1 d . . . . .
H15 H 0.329217 0.488883 0.413128 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5624(2) 0.49147(13) 0.20340(13) 0.0467(6) Uani 1 1 d . . . . .
C13 C 0.2453(2) 0.38018(13) 0.30397(12) 0.0408(6) Uani 1 1 d . . . . .
H13 H 0.179569 0.349544 0.291001 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3489(2) 0.38593(12) 0.26954(11) 0.0346(5) Uani 1 1 d . . . . .
C2 C 0.7612(2) 0.42181(13) 0.22871(12) 0.0400(6) Uani 1 1 d . . . . .
C17 C 0.5511(2) 0.51739(12) 0.37369(13) 0.0432(6) Uani 1 1 d . . . . .
H17 H 0.612217 0.522370 0.342879 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2378(2) 0.41877(14) 0.35679(12) 0.0441(6) Uani 1 1 d . . . . .
H14 H 0.166771 0.414636 0.378691 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4588(3) 0.47547(18) 0.14867(14) 0.0651(9) Uani 1 1 d . . . . .
H6A H 0.473652 0.431148 0.132701 0.098 Uiso 1 1 calc R U . . .
H6B H 0.462234 0.508310 0.115914 0.098 Uiso 1 1 calc R U . . .
H6C H 0.375259 0.476838 0.162860 0.098 Uiso 1 1 calc R U . . .
C27 C 0.7227(2) 0.21025(13) 0.29928(13) 0.0398(6) Uani 1 1 d . . . . .
C7 C 0.8897(2) 0.44232(14) 0.26830(14) 0.0506(7) Uani 1 1 d . . . . .
H7A H 0.923810 0.403056 0.292069 0.061 Uiso 1 1 calc R U . . .
H7B H 0.951020 0.454118 0.239661 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6229(3) 0.48511(14) 0.43274(13) 0.0492(7) Uani 1 1 d . . . . .
H19A H 0.562336 0.473507 0.461145 0.074 Uiso 1 1 calc R U . . .
H19B H 0.685252 0.516528 0.452827 0.074 Uiso 1 1 calc R U . . .
H19C H 0.666309 0.444964 0.421418 0.074 Uiso 1 1 calc R U . . .
C31 C 0.9015(3) 0.34092(16) 0.41877(13) 0.0435(6) Uani 1 1 d . . . . .
C5 C 0.5422(3) 0.56300(14) 0.22619(16) 0.0640(9) Uani 1 1 d . . . . .
H5A H 0.461373 0.565482 0.243030 0.096 Uiso 1 1 calc R U . . .
H5B H 0.540983 0.593963 0.191592 0.096 Uiso 1 1 calc R U . . .
H5C H 0.611386 0.574767 0.258339 0.096 Uiso 1 1 calc R U . . .
C3 C 0.6985(3) 0.47960(16) 0.18674(15) 0.0580(8) Uani 1 1 d . . . . .
H3A H 0.749493 0.520570 0.193882 0.070 Uiso 1 1 calc R U . . .
H3B H 0.694615 0.467319 0.142707 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3529(2) 0.33895(14) 0.21385(11) 0.0410(6) Uani 1 1 d . . . . .
H20 H 0.425951 0.352430 0.192088 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2286(3) 0.34445(19) 0.16681(14) 0.0629(8) Uani 1 1 d . . . . .
H21A H 0.238418 0.318694 0.129732 0.094 Uiso 1 1 calc R U . . .
H21B H 0.212969 0.391023 0.155559 0.094 Uiso 1 1 calc R U . . .
H21C H 0.156918 0.327058 0.185806 0.094 Uiso 1 1 calc R U . . .
C22 C 0.3737(3) 0.26574(15) 0.23495(15) 0.0559(7) Uani 1 1 d . . . . .
H22A H 0.300640 0.250577 0.254166 0.084 Uiso 1 1 calc R U . . .
H22B H 0.450405 0.262633 0.264841 0.084 Uiso 1 1 calc R U . . .
H22C H 0.383227 0.237863 0.199145 0.084 Uiso 1 1 calc R U . . .
C18 C 0.5032(3) 0.58845(14) 0.38896(18) 0.0660(9) Uani 1 1 d . . . . .
H18A H 0.450018 0.606310 0.352799 0.099 Uiso 1 1 calc R U . . .
H18B H 0.576032 0.617732 0.399973 0.099 Uiso 1 1 calc R U . . .
H18C H 0.453618 0.585618 0.423633 0.099 Uiso 1 1 calc R U . . .
C8 C 0.8837(3) 0.50015(16) 0.31362(17) 0.0626(8) Uani 1 1 d . . . . .
H8A H 0.848826 0.539397 0.291079 0.094 Uiso 1 1 calc R U . . .
H8B H 0.969074 0.510024 0.333977 0.094 Uiso 1 1 calc R U . . .
H8C H 0.829260 0.487889 0.344684 0.094 Uiso 1 1 calc R U . . .
C26 C 0.5899(3) 0.14910(14) 0.46158(15) 0.0609(8) Uani 1 1 d . . . . .
H26A H 0.611509 0.138045 0.420574 0.091 Uiso 1 1 calc R U . . .
H26B H 0.551596 0.110434 0.478999 0.091 Uiso 1 1 calc R U . . .
H26C H 0.666896 0.161858 0.488517 0.091 Uiso 1 1 calc R U . . .
C9 C 0.7902(3) 0.35872(17) 0.19068(14) 0.0647(8) Uani 1 1 d . . . . .
H9A H 0.855560 0.371765 0.164627 0.078 Uiso 1 1 calc R U . . .
H9B H 0.830054 0.325749 0.220658 0.078 Uiso 1 1 calc R U . . .
C28 C 0.9930(3) 0.2044(2) 0.2597(2) 0.0814(11) Uani 1 1 d . . . . .
H28A H 0.962532 0.210944 0.215941 0.122 Uiso 1 1 calc R U . . .
H28B H 1.071121 0.178185 0.263897 0.122 Uiso 1 1 calc R U . . .
H28C H 1.009935 0.247584 0.279642 0.122 Uiso 1 1 calc R U . . .
C25 C 0.4194(4) 0.22894(18) 0.53543(16) 0.0829(12) Uani 1 1 d . . . . .
H25A H 0.490628 0.244259 0.564927 0.124 Uiso 1 1 calc R U . . .
H25B H 0.390642 0.185668 0.548500 0.124 Uiso 1 1 calc R U . . .
H25C H 0.349825 0.260928 0.533811 0.124 Uiso 1 1 calc R U . . .
C24 C 0.3279(4) 0.19497(18) 0.3990(2) 0.0785(11) Uani 1 1 d . . . . .
H24A H 0.265480 0.230913 0.395213 0.118 Uiso 1 1 calc R U . . .
H24B H 0.290277 0.155107 0.414709 0.118 Uiso 1 1 calc R U . . .
H24C H 0.353899 0.185582 0.358547 0.118 Uiso 1 1 calc R U . . .
C32 C 1.1161(4) 0.3737(3) 0.5278(2) 0.1058(16) Uani 1 1 d . . . . .
H32A H 1.180064 0.351337 0.506797 0.159 Uiso 1 1 calc R U . . .
H32B H 1.138083 0.369076 0.572526 0.159 Uiso 1 1 calc R U . . .
H32C H 1.113117 0.420814 0.516822 0.159 Uiso 1 1 calc R U . . .
C10 C 0.6902(5) 0.3237(2) 0.1503(2) 0.1019(14) Uani 1 1 d . . . . .
H10A H 0.648539 0.354652 0.119602 0.153 Uiso 1 1 calc R U . . .
H10B H 0.627676 0.305913 0.175130 0.153 Uiso 1 1 calc R U . . .
H10C H 0.727810 0.287232 0.129280 0.153 Uiso 1 1 calc R U . . .
C29 C 0.8387(4) 0.0769(2) 0.2555(3) 0.127(2) Uani 1 1 d . U . . .
H29A H 0.792234 0.047010 0.279805 0.191 Uiso 1 1 calc R U . . .
H29B H 0.919955 0.056715 0.249483 0.191 Uiso 1 1 calc R U . . .
H29C H 0.788796 0.084745 0.215255 0.191 Uiso 1 1 calc R U . . .
C30 C 0.9430(4) 0.1397(3) 0.3794(2) 0.1123(17) Uani 1 1 d . . . . .
H30A H 0.967069 0.181198 0.401179 0.168 Uiso 1 1 calc R U . . .
H30B H 1.018570 0.112293 0.378029 0.168 Uiso 1 1 calc R U . . .
H30C H 0.882144 0.115746 0.401152 0.168 Uiso 1 1 calc R U . . .
C33 C 0.9660(6) 0.2453(2) 0.5306(2) 0.137(2) Uani 1 1 d . U . . .
H33A H 0.884963 0.222972 0.518131 0.205 Uiso 1 1 calc R U . . .
H33B H 0.985409 0.244208 0.575608 0.205 Uiso 1 1 calc R U . . .
H33C H 1.033144 0.222518 0.512114 0.205 Uiso 1 1 calc R U . . .
C34A C 0.8355(12) 0.3670(16) 0.5533(5) 0.093(4) Uani 0.65(5) 1 d D U P A 1
H34A H 0.813766 0.412925 0.541944 0.139 Uiso 0.65(5) 1 calc R U P A 1
H34B H 0.872041 0.365056 0.596717 0.139 Uiso 0.65(5) 1 calc R U P A 1
H34C H 0.758975 0.339532 0.546960 0.139 Uiso 0.65(5) 1 calc R U P A 1
H27A H 0.656(3) 0.1821(13) 0.3149(14) 0.053(8) Uiso 1 1 d . . . . .
H31A H 0.952(4) 0.3192(17) 0.4032(18) 0.076(12) Uiso 1 1 d . . . . .
H23A H 0.578(4) 0.3143(17) 0.464(2) 0.086(13) Uiso 1 1 d . . . . .
H27B H 0.686(3) 0.2206(19) 0.2549(18) 0.089(12) Uiso 1 1 d . . . . .
H31B H 0.908(3) 0.389(2) 0.4085(17) 0.084(11) Uiso 1 1 d . . . . .
H23B H 0.472(4) 0.3272(18) 0.4144(18) 0.084(11) Uiso 1 1 d . . . . .
C34 C 0.861(3) 0.4011(19) 0.5415(12) 0.079(7) Uani 0.35(5) 1 d D U P A 2
H34D H 0.860351 0.442423 0.517864 0.118 Uiso 0.35(5) 1 calc R U P A 2
H34E H 0.901477 0.408956 0.583740 0.118 Uiso 0.35(5) 1 calc R U P A 2
H34F H 0.774187 0.385752 0.542295 0.118 Uiso 0.35(5) 1 calc R U P A 2


_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
Y1 C1 2.596(2) . ?
Y1 C23 2.373(3) . ?
Y1 C27 2.379(3) . ?
Y1 C31 2.387(3) . ?
Si1 C23 1.826(3) . ?
Si1 C26 1.868(3) . ?
Si1 C25 1.883(3) . ?
Si1 C24 1.877(4) . ?
Si2 C27 1.829(3) . ?
Si2 C28 1.855(3) . ?
Si2 C29 1.866(4) . ?
Si2 C30 1.858(4) . ?
Si3 C31 1.830(3) . ?
Si3 C32 1.860(4) . ?
Si3 C33 1.860(5) . ?
Si3 C34A 1.859(8) . ?
Si3 C34 1.887(11) . ?
N1 C11 1.467(3) . ?
N1 C1 1.298(3) . ?
N1 C4 1.539(3) . ?
C11 C16 1.398(3) . ?
C11 C12 1.406(3) . ?
C16 C15 1.389(3) . ?
C16 C17 1.525(3) . ?
C1 C2 1.516(3) . ?
C23 H23A 0.88(4) . ?
C23 H23B 0.95(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.371(4) . ?
C4 C6 1.522(4) . ?
C4 C5 1.519(4) . ?
C4 C3 1.526(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(3) . ?
C13 C14 1.375(4) . ?
C12 C20 1.517(3) . ?
C2 C7 1.545(4) . ?
C2 C3 1.546(3) . ?
C2 C9 1.541(4) . ?
C17 H17 0.9800 . ?
C17 C19 1.524(4) . ?
C17 C18 1.540(4) . ?
C14 H14 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C27 H27A 0.99(3) . ?
C27 H27B 1.00(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.506(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C31 H31A 0.79(4) . ?
C31 H31B 0.99(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C20 H20 0.9800 . ?
C20 C21 1.540(3) . ?
C20 C22 1.523(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.443(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?

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
C23 Y1 C1 117.56(9) . . ?
C23 Y1 C27 111.41(10) . . ?
C23 Y1 C31 108.21(11) . . ?
C27 Y1 C1 103.12(9) . . ?
C27 Y1 C31 111.25(10) . . ?
C31 Y1 C1 105.08(9) . . ?
C23 Si1 C26 111.87(14) . . ?
C23 Si1 C25 113.83(15) . . ?
C23 Si1 C24 110.45(16) . . ?
C26 Si1 C25 105.24(16) . . ?
C26 Si1 C24 107.71(16) . . ?
C24 Si1 C25 107.4(2) . . ?
C27 Si2 C28 111.75(15) . . ?
C27 Si2 C29 113.84(16) . . ?
C27 Si2 C30 110.31(17) . . ?
C28 Si2 C29 106.7(2) . . ?
C28 Si2 C30 106.3(2) . . ?
C30 Si2 C29 107.6(3) . . ?
C31 Si3 C32 113.66(18) . . ?
C31 Si3 C33 111.94(18) . . ?
C31 Si3 C34A 113.9(4) . . ?
C31 Si3 C34 105.8(8) . . ?
C32 Si3 C34 95.1(11) . . ?
C33 Si3 C32 106.8(2) . . ?
C33 Si3 C34 122.6(15) . . ?
C34A Si3 C32 110.1(7) . . ?
C34A Si3 C33 99.4(10) . . ?
C11 N1 C4 121.81(17) . . ?
C1 N1 C11 121.21(17) . . ?
C1 N1 C4 116.97(18) . . ?
C16 C11 N1 118.47(19) . . ?
C16 C11 C12 121.8(2) . . ?
C12 C11 N1 119.7(2) . . ?
C11 C16 C17 123.6(2) . . ?
C15 C16 C11 117.7(2) . . ?
C15 C16 C17 118.5(2) . . ?
N1 C1 Y1 127.95(15) . . ?
N1 C1 C2 109.00(18) . . ?
C2 C1 Y1 123.04(14) . . ?
Y1 C23 H23A 107(3) . . ?
Y1 C23 H23B 109(2) . . ?
Si1 C23 Y1 129.17(14) . . ?
Si1 C23 H23A 99(2) . . ?
Si1 C23 H23B 105(2) . . ?
H23A C23 H23B 105(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.5(2) . . ?
C14 C15 H15 119.2 . . ?
C6 C4 N1 110.8(2) . . ?
C6 C4 C3 112.2(3) . . ?
C5 C4 N1 111.1(2) . . ?
C5 C4 C6 109.1(2) . . ?
C5 C4 C3 113.0(2) . . ?
C3 C4 N1 100.52(18) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C14 C13 C12 121.5(2) . . ?
C11 C12 C20 124.4(2) . . ?
C13 C12 C11 117.4(2) . . ?
C13 C12 C20 118.0(2) . . ?
C1 C2 C7 110.0(2) . . ?
C1 C2 C3 105.12(19) . . ?
C1 C2 C9 108.7(2) . . ?
C7 C2 C3 113.4(2) . . ?
C9 C2 C7 106.7(2) . . ?
C9 C2 C3 112.8(2) . . ?
C16 C17 H17 108.0 . . ?
C16 C17 C18 112.6(2) . . ?
C19 C17 C16 110.1(2) . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 110.1(2) . . ?
C18 C17 H17 108.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Y1 C27 H27A 99.9(16) . . ?
Y1 C27 H27B 106(2) . . ?
Si2 C27 Y1 127.25(13) . . ?
Si2 C27 H27A 108.7(16) . . ?
Si2 C27 H27B 108(2) . . ?
H27A C27 H27B 104(3) . . ?
C2 C7 H7A 108.2 . . ?
C2 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 C2 116.6(2) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Y1 C31 H31A 103(3) . . ?
Y1 C31 H31B 102(2) . . ?
Si3 C31 Y1 131.04(15) . . ?
Si3 C31 H31A 104(3) . . ?
Si3 C31 H31B 105(2) . . ?
H31A C31 H31B 111(3) . . ?
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 . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C12 C20 H20 108.1 . . ?
C12 C20 C21 111.4(2) . . ?
C12 C20 C22 111.4(2) . . ?
C21 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C22 C20 C21 109.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C9 H9A 106.8 . . ?
C2 C9 H9B 106.8 . . ?
H9A C9 H9B 106.7 . . ?
C10 C9 C2 121.9(3) . . ?
C10 C9 H9A 106.8 . . ?
C10 C9 H9B 106.8 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 . . ?
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 C34A H34A 109.5 . . ?
Si3 C34A H34B 109.5 . . ?
Si3 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
Si3 C34 H34D 109.5 . . ?
Si3 C34 H34E 109.5 . . ?
Si3 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 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
Y1 C1 C2 C7 -56.0(3) . . . . ?
Y1 C1 C2 C3 -178.50(17) . . . . ?
Y1 C1 C2 C9 60.5(3) . . . . ?
N1 C11 C16 C15 -179.23(19) . . . . ?
N1 C11 C16 C17 -3.5(3) . . . . ?
N1 C11 C12 C13 178.69(19) . . . . ?
N1 C11 C12 C20 2.0(3) . . . . ?
N1 C1 C2 C7 124.8(2) . . . . ?
N1 C1 C2 C3 2.3(3) . . . . ?
N1 C1 C2 C9 -118.7(2) . . . . ?
N1 C4 C3 C2 2.1(3) . . . . ?
C11 N1 C1 Y1 0.8(3) . . . . ?
C11 N1 C1 C2 179.92(19) . . . . ?
C11 N1 C4 C6 -62.9(3) . . . . ?
C11 N1 C4 C5 58.6(3) . . . . ?
C11 N1 C4 C3 178.3(2) . . . . ?
C11 C16 C15 C14 1.0(4) . . . . ?
C11 C16 C17 C19 -105.5(3) . . . . ?
C11 C16 C17 C18 131.2(3) . . . . ?
C11 C12 C20 C21 -127.8(3) . . . . ?
C11 C12 C20 C22 109.3(3) . . . . ?
C16 C11 C12 C13 1.6(3) . . . . ?
C16 C11 C12 C20 -175.1(2) . . . . ?
C16 C15 C14 C13 0.6(4) . . . . ?
C1 N1 C11 C16 87.6(3) . . . . ?
C1 N1 C11 C12 -89.6(3) . . . . ?
C1 N1 C4 C6 118.1(2) . . . . ?
C1 N1 C4 C5 -120.5(2) . . . . ?
C1 N1 C4 C3 -0.7(3) . . . . ?
C1 C2 C7 C8 -57.7(3) . . . . ?
C1 C2 C3 C4 -2.7(3) . . . . ?
C1 C2 C9 C10 58.5(4) . . . . ?
C15 C16 C17 C19 70.2(3) . . . . ?
C15 C16 C17 C18 -53.0(3) . . . . ?
C4 N1 C11 C16 -91.4(3) . . . . ?
C4 N1 C11 C12 91.4(3) . . . . ?
C4 N1 C1 Y1 179.81(16) . . . . ?
C4 N1 C1 C2 -1.0(3) . . . . ?
C13 C12 C20 C21 55.5(3) . . . . ?
C13 C12 C20 C22 -67.4(3) . . . . ?
C12 C11 C16 C15 -2.1(3) . . . . ?
C12 C11 C16 C17 173.7(2) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C17 C16 C15 C14 -175.0(2) . . . . ?
C14 C13 C12 C11 0.1(4) . . . . ?
C14 C13 C12 C20 177.0(2) . . . . ?
C6 C4 C3 C2 -115.7(3) . . . . ?
C7 C2 C3 C4 -122.9(3) . . . . ?
C7 C2 C9 C10 177.1(3) . . . . ?
C5 C4 C3 C2 120.5(3) . . . . ?
C3 C2 C7 C8 59.8(3) . . . . ?
C3 C2 C9 C10 -57.7(4) . . . . ?
C26 Si1 C23 Y1 32.1(3) . . . . ?
C9 C2 C7 C8 -175.4(2) . . . . ?
C9 C2 C3 C4 115.6(3) . . . . ?
C28 Si2 C27 Y1 -68.0(2) . . . . ?
C25 Si1 C23 Y1 151.2(2) . . . . ?
C24 Si1 C23 Y1 -87.9(2) . . . . ?
C32 Si3 C31 Y1 -174.1(2) . . . . ?
C29 Si2 C27 Y1 171.0(3) . . . . ?
C30 Si2 C27 Y1 49.9(3) . . . . ?
C33 Si3 C31 Y1 64.8(3) . . . . ?
C34A Si3 C31 Y1 -46.9(11) . . . . ?
C34 Si3 C31 Y1 -71.0(15) . . . . ?

_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 0.000 0.000 0.000 18.4 0.0 ?
2 -0.135 0.000 0.500 289.4 19.5 ?
3 -0.576 0.500 0.000 289.4 19.5 ?
4 0.000 0.500 0.500 18.4 0.0 ?
5 0.203 0.158 0.171 27.3 0.0 ?
6 0.203 0.342 0.671 27.3 0.0 ?
7 0.797 0.658 0.329 27.3 0.0 ?
8 0.797 0.842 0.829 27.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.801
####################################################################### 
# 
# 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_xiao
_database_code_depnum_ccdc_archive 'CCDC 2183262'
loop_
_audit_author_name
_audit_author_address
'Ziyu Liu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
#Added by publCIF
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MeCAACYbI3
_chemical_formula_moiety         'C40 H62 I3 N2 Yb, C7 H8'
_chemical_formula_sum            'C47 H70 I3 N2 Yb'
_chemical_formula_weight         1216.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Yb I'
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'
I I -0.4742 1.8119 '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'
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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   18.3367(5)
_cell_length_b                   13.3310(6)
_cell_length_c                   19.8826(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4860.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11858
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.4770
_cell_measurement_theta_min      2.8540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -1 27 0.1756
-24 -5 -8 0.0846
2 0 -28 0.1757
22 4 -14 0.1560
20 4 16 0.1284
-13 -16 6 0.0860
-2 -17 -11 0.1141
14 15 -7 0.1021
2 17 10 0.0812

_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.189
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.7926 -0.7857 27.3165 -0.2920 -0.3703 0.8818
-23.7877 -4.6962 -8.4399 0.5664 0.7183 0.4041
1.5802 -0.0361 -28.0082 0.3806 0.4826 -0.7888
21.7146 4.0231 -13.9452 -0.2001 -0.2538 -0.9463
20.2222 4.1044 16.3785 -0.6162 -0.7815 -0.0981
-12.9076 -15.8086 5.6839 -0.2946 0.7385 0.6064
-1.7451 -17.2041 -11.1967 -0.3682 0.9231 -0.1107
13.5296 15.2914 -6.9735 0.2809 -0.7042 -0.6520
2.4864 17.4023 10.3065 0.3696 -0.9268 0.0668

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40645
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  81.00   0.50   17.00    --    1.90  57.00  60.00   54
  2  ω    -20.00  26.00   0.50   17.00    --    1.90  57.00   0.00   92
  3  ω     40.00  84.00   0.50   17.00    --    1.90  57.00   0.00   88
  4  ω    -87.00 -42.00   0.50   17.00    --    1.90 -37.00-120.00   90
  5  ω     -4.00  21.00   0.50   17.00    --    1.90 -37.00-120.00   50
  6  ω    -16.00  10.00   0.50   17.00    --    1.90 -37.00   0.00   52
  7  ω     10.00  35.00   0.50   17.00    --    1.90  57.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0251309000
_diffrn_orient_matrix_UB_12      0.0337433000
_diffrn_orient_matrix_UB_13      -0.0150498000
_diffrn_orient_matrix_UB_21      -0.0158289000
_diffrn_orient_matrix_UB_22      -0.0402913000
_diffrn_orient_matrix_UB_23      -0.0180720000
_diffrn_orient_matrix_UB_31      -0.0248161000
_diffrn_orient_matrix_UB_32      -0.0084723000
_diffrn_orient_matrix_UB_33      0.0267749000
_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         0.873
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                9072
_reflns_number_total             11597
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_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         1.525
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.023(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         11597
_refine_ls_number_restraints     248
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1366
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.02326
 -0.02326
2. Restrained distances
 C47-C41
 1.51 with sigma of 0.02
 C41-C42 = C41-C46 = C43-C44
 1.39 with sigma of 0.02
 C42-C43 = C44-C45 = C45-C46
 1.38 with sigma of 0.02
 C30-C35
 1.516 with sigma of 0.01
 C31-C32
 1.35 with sigma of 0.01
 C29-C34
 1.4 with sigma of 0.01
 C2-C6
 1.53 with sigma of 0.01
 C35-C36
 1.53 with sigma of 0.01
 C32-C33
 1.4 with sigma of 0.01
 C38-C39
 1.51 with sigma of 0.01
 C38-C40
 1.55 with sigma of 0.01
 C4-C8
 1.52 with sigma of 0.01
 C4-C7
 1.51 with sigma of 0.01
 C22-C26
 1.53 with sigma of 0.01
 C22-C23
 1.55 with sigma of 0.01
 C22-C25
 1.55 with sigma of 0.01
 C15-C17
 1.54 with sigma of 0.01
 C15-C16
 1.54 with sigma of 0.01
 C11-C12
 1.37 with sigma of 0.01
 C24-C27
 1.53 with sigma of 0.01
 C24-C28
 1.5 with sigma of 0.01
 C23-C24
 1.52 with sigma of 0.01
 C41-C47
 1.49 with sigma of 0.01
 C41-C43
 2.42 with sigma of 0.04
 C42-C44
 2.39 with sigma of 0.04
 C41-C45
 2.41 with sigma of 0.04
 C43-C45 = C44-C46
 2.4 with sigma of 0.04
 C47-C42 = C47-C46
 2.52 with sigma of 0.04
 C41-C42 \\sim C42-C43 \\sim C43-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C41
 with sigma of 0.02
 C41-C45 \\sim C41-C43 \\sim C46-C44 \\sim C42-C46 \\sim C43-C45 \\sim C42-C44
 with sigma of 0.04
 C47-C46 \\sim C47-C42
 with sigma of 0.04
3. Restrained planarity
 C47, C41, C42, C43, C44, C45, C46
 with sigma of 0.1
4. Rigid bond restraints
 C22, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C47 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C47) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C47, C41, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Ternary CH refined with riding coordinates:
 C35(H35), C38(H38), C15(H15), C18(H18)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C23(H23A,H23B)
7.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C13(H13), C12(H12), C11(H11), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46)
7.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C),
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C),
 C26(H26A,H26B,H26C), C37(H37A,H37B,H37C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C40(H40A,H40B,H40C), C27(H27A,
 H27B,H27C), 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 0.39753(2) 0.28650(4) 0.53779(3) 0.02215(13) Uani 1 1 d . . . . .
I1 I 0.52619(4) 0.31509(7) 0.46195(5) 0.02893(19) Uani 1 1 d . . . . .
I2 I 0.36958(5) 0.45871(7) 0.62463(5) 0.0332(2) Uani 1 1 d . . . . .
I3 I 0.33938(5) 0.09410(8) 0.49632(7) 0.0437(3) Uani 1 1 d . . . . .
N1 N 0.3105(5) 0.4567(7) 0.4239(5) 0.0167(19) Uani 1 1 d . U . . .
N2 N 0.5048(6) 0.1415(8) 0.6544(6) 0.026(2) Uani 1 1 d . . . . .
C5 C 0.2017(6) 0.3408(12) 0.5525(7) 0.032(3) Uani 1 1 d . . . . .
H5A H 0.149847 0.332364 0.556268 0.047 Uiso 1 1 calc R U . . .
H5B H 0.217409 0.392790 0.582591 0.047 Uiso 1 1 calc R U . . .
H5C H 0.225604 0.279083 0.563957 0.047 Uiso 1 1 calc R U . . .
C30 C 0.6173(6) 0.2392(10) 0.6277(6) 0.024(3) Uani 1 1 d D . . . .
C31 C 0.6839(7) 0.2448(11) 0.5927(7) 0.033(3) Uani 1 1 d D . . . .
H31 H 0.713974 0.300012 0.599544 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5732(6) 0.1538(9) 0.6151(6) 0.025(3) Uani 1 1 d D . . . .
C6 C 0.1941(7) 0.2840(10) 0.4353(7) 0.030(3) Uani 1 1 d D . . . .
H6A H 0.218347 0.222965 0.447775 0.045 Uiso 1 1 calc R U . . .
H6B H 0.204676 0.299274 0.389123 0.045 Uiso 1 1 calc R U . . .
H6C H 0.142445 0.276104 0.440906 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5976(7) 0.3244(9) 0.6747(6) 0.029(3) Uani 1 1 d D . . . .
H35 H 0.551122 0.308374 0.696542 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1881(6) 0.4709(10) 0.4589(8) 0.028(3) Uani 1 1 d . . . . .
H3A H 0.184416 0.515573 0.497227 0.033 Uiso 1 1 calc R U . . .
H3B H 0.139789 0.461282 0.440105 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7053(6) 0.1728(9) 0.5494(7) 0.033(3) Uani 1 1 d D . . . .
H32 H 0.750638 0.177533 0.528625 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5923(7) 0.0798(10) 0.5682(7) 0.029(3) Uani 1 1 d D . . . .
C38 C 0.5449(7) -0.0067(10) 0.5428(8) 0.041(3) Uani 1 1 d D . . . .
H38 H 0.498634 -0.005624 0.567467 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6602(6) 0.0910(9) 0.5356(9) 0.036(3) Uani 1 1 d D . . . .
H33 H 0.675064 0.043262 0.504387 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2398(6) 0.5151(9) 0.4056(6) 0.026(3) Uani 1 1 d D U . . .
C9 C 0.3776(6) 0.4799(9) 0.3865(6) 0.019(2) Uani 1 1 d . U . . .
C36 C 0.5886(7) 0.4227(9) 0.6360(7) 0.033(3) Uani 1 1 d D . . . .
H36A H 0.633986 0.440206 0.614980 0.049 Uiso 1 1 calc R U . . .
H36B H 0.574394 0.475014 0.666474 0.049 Uiso 1 1 calc R U . . .
H36C H 0.551706 0.414677 0.602113 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3951(6) 0.4186(10) 0.3301(7) 0.024(3) Uani 1 1 d . . . . .
C39 C 0.5285(9) 0.0027(14) 0.4686(8) 0.054(5) Uani 1 1 d D . . . .
H39A H 0.508483 0.067927 0.459576 0.081 Uiso 1 1 calc R U . . .
H39B H 0.493859 -0.047794 0.455732 0.081 Uiso 1 1 calc R U . . .
H39C H 0.572611 -0.005953 0.443294 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4436(7) 0.1881(10) 0.6411(7) 0.027(3) Uani 1 1 d . . . . .
C22 C 0.3915(6) 0.1651(9) 0.6995(7) 0.033(3) Uani 1 1 d D U . . .
C15 C 0.3493(7) 0.3298(10) 0.3059(6) 0.027(3) Uani 1 1 d D . . . .
H15 H 0.304122 0.329167 0.332267 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2211(6) 0.3698(9) 0.4801(6) 0.024(3) Uani 1 1 d D . . . .
C7 C 0.2491(7) 0.6267(9) 0.4152(8) 0.037(3) Uani 1 1 d D . . . .
H7A H 0.264905 0.639998 0.460352 0.055 Uiso 1 1 calc R U . . .
H7B H 0.203416 0.659788 0.407201 0.055 Uiso 1 1 calc R U . . .
H7C H 0.284922 0.651381 0.384078 0.055 Uiso 1 1 calc R U . . .
C1 C 0.3038(5) 0.3831(9) 0.4665(6) 0.020(2) Uani 1 1 d . . . . .
C16 C 0.3282(10) 0.3413(15) 0.2313(7) 0.047(4) Uani 1 1 d D . . . .
H16A H 0.298838 0.400324 0.225778 0.070 Uiso 1 1 calc R U . . .
H16B H 0.301110 0.283478 0.217140 0.070 Uiso 1 1 calc R U . . .
H16C H 0.371621 0.347305 0.204627 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4837(7) 0.6102(12) 0.5152(7) 0.033(3) Uani 1 1 d . . . . .
H20A H 0.491921 0.540053 0.522920 0.050 Uiso 1 1 calc R U . . .
H20B H 0.475505 0.643402 0.557356 0.050 Uiso 1 1 calc R U . . .
H20C H 0.525658 0.638845 0.493575 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2154(7) 0.4956(12) 0.3339(6) 0.034(3) Uani 1 1 d D . . . .
H8A H 0.256203 0.502961 0.304050 0.052 Uiso 1 1 calc R U . . .
H8B H 0.178091 0.542745 0.321815 0.052 Uiso 1 1 calc R U . . .
H8C H 0.196465 0.428622 0.330453 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3135(7) 0.1424(16) 0.6769(10) 0.054(5) Uani 1 1 d D . . . .
H26A H 0.294466 0.198703 0.652487 0.081 Uiso 1 1 calc R U . . .
H26B H 0.283577 0.130037 0.715703 0.081 Uiso 1 1 calc R U . . .
H26C H 0.313397 0.084180 0.648508 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4583(6) 0.4402(11) 0.2942(7) 0.027(3) Uani 1 1 d . . . . .
H13 H 0.470668 0.400296 0.257560 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4248(6) 0.5590(10) 0.4055(6) 0.022(2) Uani 1 1 d . . . . .
C37 C 0.6562(8) 0.3399(13) 0.7300(8) 0.038(3) Uani 1 1 d . . . . .
H37A H 0.665454 0.277300 0.752207 0.057 Uiso 1 1 calc R U . . .
H37B H 0.638931 0.388105 0.762155 0.057 Uiso 1 1 calc R U . . .
H37C H 0.700398 0.363997 0.709791 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3889(9) 0.2297(11) 0.3186(10) 0.044(4) Uani 1 1 d D . . . .
H17A H 0.432516 0.227085 0.291884 0.065 Uiso 1 1 calc R U . . .
H17B H 0.357502 0.175001 0.306417 0.065 Uiso 1 1 calc R U . . .
H17C H 0.401479 0.224490 0.365330 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4165(6) 0.6237(10) 0.4698(6) 0.024(2) Uani 1 1 d . . . . .
H18 H 0.373110 0.601265 0.494361 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5029(6) 0.5188(10) 0.3114(6) 0.029(3) Uani 1 1 d D . . . .
H12 H 0.544620 0.532244 0.286340 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4856(6) 0.5775(10) 0.3657(6) 0.026(3) Uani 1 1 d D U . . .
H11 H 0.515501 0.631547 0.376244 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4080(7) 0.7360(10) 0.4531(9) 0.033(3) Uani 1 1 d . . . . .
H19A H 0.404169 0.773703 0.494034 0.050 Uiso 1 1 calc R U . . .
H19B H 0.364801 0.745769 0.426597 0.050 Uiso 1 1 calc R U . . .
H19C H 0.449784 0.758395 0.428142 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5074(6) 0.0793(9) 0.7198(7) 0.036(3) Uani 1 1 d D U . . .
C28 C 0.5405(9) -0.0220(10) 0.7082(10) 0.051(4) Uani 1 1 d D U . . .
H28A H 0.513131 -0.056863 0.674278 0.076 Uiso 1 1 calc R U . . .
H28B H 0.539470 -0.059800 0.749264 0.076 Uiso 1 1 calc R U . . .
H28C H 0.590046 -0.014273 0.693503 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4262(6) 0.0728(11) 0.7344(8) 0.040(4) Uani 1 1 d D . . . .
H23A H 0.417251 0.074658 0.782468 0.048 Uiso 1 1 calc R U . . .
H23B H 0.406046 0.011060 0.716406 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3872(11) 0.2534(13) 0.7499(9) 0.052(5) Uani 1 1 d D U . . .
H25A H 0.435540 0.276054 0.760499 0.078 Uiso 1 1 calc R U . . .
H25B H 0.363345 0.231433 0.790308 0.078 Uiso 1 1 calc R U . . .
H25C H 0.359968 0.307460 0.730236 0.078 Uiso 1 1 calc R U . . .
C40 C 0.5822(9) -0.1093(11) 0.5551(11) 0.057(5) Uani 1 1 d D U . . .
H40A H 0.620619 -0.118700 0.522923 0.085 Uiso 1 1 calc R U . . .
H40B H 0.546950 -0.162048 0.550421 0.085 Uiso 1 1 calc R U . . .
H40C H 0.602252 -0.110753 0.599744 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5518(9) 0.1342(14) 0.7735(7) 0.050(4) Uani 1 1 d D . . . .
H27A H 0.600944 0.143055 0.757947 0.076 Uiso 1 1 calc R U . . .
H27B H 0.552051 0.095497 0.814221 0.076 Uiso 1 1 calc R U . . .
H27C H 0.530297 0.198635 0.782094 0.076 Uiso 1 1 calc R U . . .
C47 C 0.8748(16) 0.234(2) 0.6759(13) 0.115(10) Uani 1 1 d D U . . .
H47A H 0.895333 0.185919 0.645512 0.172 Uiso 1 1 calc R U . . .
H47B H 0.912374 0.278847 0.691203 0.172 Uiso 1 1 calc R U . . .
H47C H 0.837720 0.272074 0.653046 0.172 Uiso 1 1 calc R U . . .
C41 C 0.8420(9) 0.1814(13) 0.7345(9) 0.074(5) Uani 1 1 d D U . . .
C42 C 0.7832(9) 0.1190(14) 0.7265(10) 0.070(5) Uani 1 1 d D U . . .
H42 H 0.762778 0.111164 0.683966 0.083 Uiso 1 1 calc R U . . .
C43 C 0.7534(12) 0.0673(16) 0.7806(10) 0.085(5) Uani 1 1 d D U . . .
H43 H 0.714994 0.022882 0.774028 0.102 Uiso 1 1 calc R U . . .
C44 C 0.7813(12) 0.0824(17) 0.8439(10) 0.085(6) Uani 1 1 d D U . . .
H44 H 0.761217 0.049811 0.880834 0.102 Uiso 1 1 calc R U . . .
C45 C 0.8400(12) 0.1470(18) 0.8518(11) 0.088(6) Uani 1 1 d D U . . .
H45 H 0.858992 0.157288 0.894653 0.106 Uiso 1 1 calc R U . . .
C46 C 0.8708(12) 0.1961(16) 0.7986(9) 0.080(5) Uani 1 1 d D U . . .
H46 H 0.910402 0.238598 0.805044 0.096 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 I1 2.8257(9) . ?
Yb1 I2 2.9179(11) . ?
Yb1 I3 2.8975(11) . ?
Yb1 C21 2.579(14) . ?
Yb1 C1 2.574(11) . ?
N1 C4 1.555(14) . ?
N1 C9 1.471(13) . ?
N1 C1 1.302(15) . ?
N2 C29 1.486(15) . ?
N2 C21 1.309(17) . ?
N2 C24 1.544(18) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C2 1.532(18) . ?
C30 C31 1.407(17) . ?
C30 C29 1.419(17) . ?
C30 C35 1.515(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.348(12) . ?
C29 C34 1.402(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C2 1.532(12) . ?
C35 H35 0.9800 . ?
C35 C36 1.529(12) . ?
C35 C37 1.551(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.538(17) . ?
C3 C2 1.536(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(12) . ?
C34 C38 1.530(19) . ?
C34 C33 1.412(18) . ?
C38 H38 0.9800 . ?
C38 C39 1.511(13) . ?
C38 C40 1.550(12) . ?
C33 H33 0.9300 . ?
C4 C7 1.510(12) . ?
C4 C8 1.517(12) . ?
C9 C14 1.424(18) . ?
C9 C10 1.415(17) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C14 C15 1.529(18) . ?
C14 C13 1.391(17) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C21 C22 1.534(18) . ?
C22 C26 1.530(12) . ?
C22 C23 1.549(12) . ?
C22 C25 1.549(12) . ?
C15 H15 0.9800 . ?
C15 C16 1.540(12) . ?
C15 C17 1.541(12) . ?
C2 C1 1.550(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C18 1.539(18) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.373(19) . ?
C10 C18 1.550(18) . ?
C10 C11 1.388(16) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.541(19) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(12) . ?
C11 H11 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 C28 1.499(12) . ?
C24 C23 1.519(12) . ?
C24 C27 1.529(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C41 1.489(12) . ?
C41 C42 1.373(15) . ?
C41 C46 1.392(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(15) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(15) . ?
C46 H46 0.9300 . ?

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
I1 Yb1 I2 110.87(3) . . ?
I1 Yb1 I3 105.95(3) . . ?
I3 Yb1 I2 143.15(3) . . ?
C21 Yb1 I1 102.7(3) . . ?
C21 Yb1 I2 89.2(3) . . ?
C21 Yb1 I3 84.1(3) . . ?
C1 Yb1 I1 101.3(3) . . ?
C1 Yb1 I2 79.3(3) . . ?
C1 Yb1 I3 92.3(3) . . ?
C1 Yb1 C21 155.8(4) . . ?
C9 N1 C4 118.3(9) . . ?
C1 N1 C4 116.8(9) . . ?
C1 N1 C9 124.5(9) . . ?
C29 N2 C24 118.4(9) . . ?
C21 N2 C29 124.4(11) . . ?
C21 N2 C24 116.8(10) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
C31 C30 C29 116.8(10) . . ?
C31 C30 C35 118.2(11) . . ?
C29 C30 C35 125.1(11) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.1(12) . . ?
C32 C31 H31 119.0 . . ?
C30 C29 N2 118.5(10) . . ?
C34 C29 N2 118.9(11) . . ?
C34 C29 C30 122.6(11) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
C30 C35 H35 108.5 . . ?
C30 C35 C36 111.0(11) . . ?
C30 C35 C37 111.8(10) . . ?
C36 C35 H35 108.5 . . ?
C36 C35 C37 108.5(11) . . ?
C37 C35 H35 108.5 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C2 C3 C4 106.4(9) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(12) . . ?
C33 C32 H32 119.7 . . ?
C29 C34 C38 127.4(12) . . ?
C29 C34 C33 116.9(11) . . ?
C33 C34 C38 115.4(11) . . ?
C34 C38 H38 108.4 . . ?
C34 C38 C40 111.2(12) . . ?
C39 C38 C34 112.0(13) . . ?
C39 C38 H38 108.4 . . ?
C39 C38 C40 108.4(15) . . ?
C40 C38 H38 108.4 . . ?
C32 C33 C34 121.0(12) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C3 C4 N1 99.3(8) . . ?
C7 C4 N1 111.7(9) . . ?
C7 C4 C3 111.1(11) . . ?
C7 C4 C8 108.7(11) . . ?
C8 C4 N1 112.3(9) . . ?
C8 C4 C3 113.5(11) . . ?
C14 C9 N1 117.8(10) . . ?
C10 C9 N1 122.3(10) . . ?
C10 C9 C14 120.0(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C14 C15 124.6(11) . . ?
C13 C14 C9 118.2(12) . . ?
C13 C14 C15 117.2(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C21 Yb1 133.1(9) . . ?
N2 C21 C22 106.6(11) . . ?
C22 C21 Yb1 120.0(8) . . ?
C21 C22 C23 104.1(10) . . ?
C21 C22 C25 111.7(12) . . ?
C26 C22 C21 113.6(12) . . ?
C26 C22 C23 111.0(12) . . ?
C26 C22 C25 106.9(14) . . ?
C23 C22 C25 109.5(13) . . ?
C14 C15 H15 107.7 . . ?
C14 C15 C16 111.3(11) . . ?
C14 C15 C17 111.1(11) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 111.2(14) . . ?
C17 C15 H15 107.7 . . ?
C5 C2 C6 106.4(11) . . ?
C5 C2 C3 112.9(11) . . ?
C5 C2 C1 114.9(10) . . ?
C6 C2 C3 111.6(10) . . ?
C6 C2 C1 107.4(9) . . ?
C3 C2 C1 103.7(9) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C1 Yb1 132.2(7) . . ?
N1 C1 C2 107.0(9) . . ?
C2 C1 Yb1 120.0(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.8(12) . . ?
C12 C13 H13 119.1 . . ?
C9 C10 C18 125.0(10) . . ?
C11 C10 C9 118.1(11) . . ?
C11 C10 C18 116.8(11) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C10 109.9(10) . . ?
C20 C18 H18 108.8 . . ?
C20 C18 C19 108.7(11) . . ?
C10 C18 H18 108.8 . . ?
C19 C18 C10 111.9(11) . . ?
C19 C18 H18 108.8 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(11) . . ?
C11 C12 H12 120.2 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.3(11) . . ?
C12 C11 H11 118.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C24 N2 111.5(12) . . ?
C28 C24 C23 112.0(12) . . ?
C28 C24 C27 108.9(14) . . ?
C23 C24 N2 99.3(9) . . ?
C23 C24 C27 114.6(13) . . ?
C27 C24 N2 110.4(11) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C24 C23 C22 105.7(10) . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
C42 C41 C47 120.8(17) . . ?
C42 C41 C46 119.3(15) . . ?
C46 C41 C47 119.9(17) . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.3(15) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(16) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.0(16) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.0(16) . . ?
C46 C45 H45 119.0 . . ?
C41 C46 H46 120.5 . . ?
C45 C46 C41 119.0(16) . . ?
C45 C46 H46 120.5 . . ?

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 C21 C22 C26 36.3(15) . . . . ?
Yb1 C21 C22 C23 157.1(9) . . . . ?
Yb1 C21 C22 C25 -84.8(12) . . . . ?
N1 C9 C14 C15 -0.3(17) . . . . ?
N1 C9 C14 C13 179.7(11) . . . . ?
N1 C9 C10 C18 5.7(18) . . . . ?
N1 C9 C10 C11 -177.8(11) . . . . ?
N2 C29 C34 C38 11(2) . . . . ?
N2 C29 C34 C33 -175.7(12) . . . . ?
N2 C21 C22 C26 -138.0(13) . . . . ?
N2 C21 C22 C23 -17.1(15) . . . . ?
N2 C21 C22 C25 100.9(14) . . . . ?
N2 C24 C23 C22 -25.1(14) . . . . ?
C5 C2 C1 Yb1 27.3(14) . . . . ?
C5 C2 C1 N1 -143.8(11) . . . . ?
C30 C31 C32 C33 3(2) . . . . ?
C30 C29 C34 C38 -170.2(13) . . . . ?
C30 C29 C34 C33 3(2) . . . . ?
C31 C30 C29 N2 176.1(12) . . . . ?
C31 C30 C29 C34 -2.6(19) . . . . ?
C31 C30 C35 C36 63.2(15) . . . . ?
C31 C30 C35 C37 -58.1(17) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C29 N2 C21 Yb1 15(2) . . . . ?
C29 N2 C21 C22 -172.1(11) . . . . ?
C29 N2 C24 C28 -52.6(15) . . . . ?
C29 N2 C24 C23 -170.7(11) . . . . ?
C29 N2 C24 C27 68.6(14) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C29 C30 C35 C36 -115.7(14) . . . . ?
C29 C30 C35 C37 122.9(14) . . . . ?
C29 C34 C38 C39 115.2(17) . . . . ?
C29 C34 C38 C40 -123.3(16) . . . . ?
C29 C34 C33 C32 0(2) . . . . ?
C6 C2 C1 Yb1 -90.9(11) . . . . ?
C6 C2 C1 N1 98.0(12) . . . . ?
C35 C30 C31 C32 -179.4(13) . . . . ?
C35 C30 C29 N2 -5.0(19) . . . . ?
C35 C30 C29 C34 176.3(12) . . . . ?
C3 C2 C1 Yb1 150.9(9) . . . . ?
C3 C2 C1 N1 -20.2(13) . . . . ?
C38 C34 C33 C32 173.6(14) . . . . ?
C33 C34 C38 C39 -58.1(16) . . . . ?
C33 C34 C38 C40 63.4(19) . . . . ?
C4 N1 C9 C14 -95.2(12) . . . . ?
C4 N1 C9 C10 85.9(13) . . . . ?
C4 N1 C1 Yb1 -163.3(8) . . . . ?
C4 N1 C1 C2 6.2(13) . . . . ?
C4 C3 C2 C5 151.5(10) . . . . ?
C4 C3 C2 C6 -88.8(11) . . . . ?
C4 C3 C2 C1 26.5(13) . . . . ?
C9 N1 C4 C3 -176.9(10) . . . . ?
C9 N1 C4 C7 -59.6(14) . . . . ?
C9 N1 C4 C8 62.8(13) . . . . ?
C9 N1 C1 Yb1 24.3(17) . . . . ?
C9 N1 C1 C2 -166.1(10) . . . . ?
C9 C14 C15 C16 124.8(14) . . . . ?
C9 C14 C15 C17 -110.7(15) . . . . ?
C9 C14 C13 C12 -0.7(19) . . . . ?
C9 C10 C18 C20 118.3(13) . . . . ?
C9 C10 C18 C19 -120.9(13) . . . . ?
C9 C10 C11 C12 -3.5(19) . . . . ?
C14 C9 C10 C18 -173.2(11) . . . . ?
C14 C9 C10 C11 3.4(18) . . . . ?
C14 C13 C12 C11 1(2) . . . . ?
C21 N2 C29 C30 79.9(17) . . . . ?
C21 N2 C29 C34 -101.3(15) . . . . ?
C21 N2 C24 C28 134.1(13) . . . . ?
C21 N2 C24 C23 16.0(15) . . . . ?
C21 N2 C24 C27 -104.7(14) . . . . ?
C21 C22 C23 C24 27.1(15) . . . . ?
C15 C14 C13 C12 179.4(11) . . . . ?
C2 C3 C4 N1 -22.1(12) . . . . ?
C2 C3 C4 C7 -139.8(11) . . . . ?
C2 C3 C4 C8 97.3(12) . . . . ?
C1 N1 C4 C3 10.2(13) . . . . ?
C1 N1 C4 C7 127.5(12) . . . . ?
C1 N1 C4 C8 -110.1(13) . . . . ?
C1 N1 C9 C14 77.0(15) . . . . ?
C1 N1 C9 C10 -101.8(14) . . . . ?
C26 C22 C23 C24 149.6(14) . . . . ?
C13 C14 C15 C16 -55.2(16) . . . . ?
C13 C14 C15 C17 69.3(15) . . . . ?
C13 C12 C11 C10 2(2) . . . . ?
C10 C9 C14 C15 178.6(11) . . . . ?
C10 C9 C14 C13 -1.4(18) . . . . ?
C18 C10 C11 C12 173.3(12) . . . . ?
C11 C10 C18 C20 -58.3(15) . . . . ?
C11 C10 C18 C19 62.5(14) . . . . ?
C24 N2 C29 C30 -92.8(13) . . . . ?
C24 N2 C29 C34 86.0(15) . . . . ?
C24 N2 C21 Yb1 -172.4(9) . . . . ?
C24 N2 C21 C22 0.8(15) . . . . ?
C28 C24 C23 C22 -142.8(14) . . . . ?
C25 C22 C23 C24 -92.5(15) . . . . ?
C27 C24 C23 C22 92.5(15) . . . . ?
C47 C41 C42 C43 178.3(18) . . . . ?
C47 C41 C46 C45 179.9(19) . . . . ?
C41 C42 C43 C44 3(3) . . . . ?
C42 C41 C46 C45 1(3) . . . . ?
C42 C43 C44 C45 -2(4) . . . . ?
C43 C44 C45 C46 0(4) . . . . ?
C44 C45 C46 C41 1(4) . . . . ?
C46 C41 C42 C43 -2(3) . . . . ?

_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 17.778
_oxdiff_exptl_absorpt_empirical_full_min 0.326
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.02326
2 -0.02326

####################################################################### 
# 
# 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_3_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2183258'
loop_
_audit_author_name
_audit_author_address
'Ziyu Liu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
#Added by publCIF
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H64 Lu N Si3'
_chemical_formula_sum            'C32 H64 Lu N Si3'
_chemical_formula_weight         722.08
_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 0.0033 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'
Lu Lu -0.4720 5.8584 '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                   21.5528(4)
_cell_length_b                   17.1763(3)
_cell_length_c                   42.2580(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15643.8(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    25152
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.2150
_cell_measurement_theta_min      2.0840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            92091
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.928
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13418
_reflns_number_total             17946
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.540
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         17946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.012
_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)+(0.0213P)²+18.6422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C47(H47), C50(H50)
1.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C21(H21A,H21B), C25(H25A,H25B), C29(H29A,H29B), C35(H35A,H35B),
 C53(H53A,H53B), C57(H57A,H57B), C61(H61A,H61B)
1.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C43(H43), C44(H44), C45(H45)
1.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C)
;
_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
Lu1 Lu 0.05123(2) 0.27183(2) 0.68681(2) 0.03092(4) Uani 1 1 d . . . . .
Si1 Si 0.16422(5) 0.43553(6) 0.66988(2) 0.0362(2) Uani 1 1 d . . . . .
Si2 Si 0.11003(6) 0.24198(7) 0.76804(2) 0.0519(3) Uani 1 1 d . . . . .
Si3 Si 0.10298(4) 0.08906(6) 0.64460(2) 0.0364(2) Uani 1 1 d . . . . .
N1 N -0.11145(12) 0.28584(14) 0.67710(6) 0.0283(6) Uani 1 1 d . . . . .
C1 C -0.05656(15) 0.29052(18) 0.66435(7) 0.0290(7) Uani 1 1 d . . . . .
C2 C -0.06387(15) 0.3155(2) 0.62993(7) 0.0341(7) Uani 1 1 d . . . . .
C3 C -0.13226(16) 0.3395(2) 0.62725(8) 0.0439(9) Uani 1 1 d . . . . .
H3A H -0.1360 0.3958 0.6277 0.053 Uiso 1 1 calc R U . . .
H3B H -0.1496 0.3207 0.6075 0.053 Uiso 1 1 calc R U . . .
C4 C -0.16667(15) 0.3038(2) 0.65522(8) 0.0359(8) Uani 1 1 d . . . . .
C5 C -0.04655(19) 0.2475(3) 0.60818(8) 0.0554(11) Uani 1 1 d . . . . .
H5A H -0.0046 0.2317 0.6124 0.083 Uiso 1 1 calc R U . . .
H5B H -0.0501 0.2636 0.5865 0.083 Uiso 1 1 calc R U . . .
H5C H -0.0741 0.2046 0.6120 0.083 Uiso 1 1 calc R U . . .
C6 C -0.0202(2) 0.3835(2) 0.62326(9) 0.0585(11) Uani 1 1 d . . . . .
H6A H -0.0302 0.4261 0.6370 0.088 Uiso 1 1 calc R U . . .
H6B H -0.0247 0.3995 0.6016 0.088 Uiso 1 1 calc R U . . .
H6C H 0.0219 0.3674 0.6269 0.088 Uiso 1 1 calc R U . . .
C7 C -0.2012(2) 0.2293(3) 0.64702(11) 0.0688(14) Uani 1 1 d . . . . .
H7A H -0.1729 0.1926 0.6378 0.103 Uiso 1 1 calc R U . . .
H7B H -0.2337 0.2407 0.6322 0.103 Uiso 1 1 calc R U . . .
H7C H -0.2189 0.2074 0.6659 0.103 Uiso 1 1 calc R U . . .
C8 C -0.21211(17) 0.3601(3) 0.67015(9) 0.0555(11) Uani 1 1 d . . . . .
H8A H -0.2267 0.3390 0.6898 0.083 Uiso 1 1 calc R U . . .
H8B H -0.2466 0.3679 0.6561 0.083 Uiso 1 1 calc R U . . .
H8C H -0.1918 0.4089 0.6740 0.083 Uiso 1 1 calc R U . . .
C9 C -0.12067(14) 0.26706(19) 0.71062(7) 0.0301(7) Uani 1 1 d . . . . .
C10 C -0.12105(15) 0.3292(2) 0.73228(8) 0.0354(8) Uani 1 1 d . . . . .
C11 C -0.13089(17) 0.3104(2) 0.76393(8) 0.0472(9) Uani 1 1 d . . . . .
H11 H -0.1319 0.3500 0.7789 0.057 Uiso 1 1 calc R U . . .
C12 C -0.13920(19) 0.2345(3) 0.77359(9) 0.0547(11) Uani 1 1 d . . . . .
H12 H -0.1466 0.2236 0.7948 0.066 Uiso 1 1 calc R U . . .
C13 C -0.13665(18) 0.1749(2) 0.75197(9) 0.0476(9) Uani 1 1 d . . . . .
H13 H -0.1413 0.1238 0.7589 0.057 Uiso 1 1 calc R U . . .
C14 C -0.12726(15) 0.1893(2) 0.71995(8) 0.0345(8) Uani 1 1 d . . . . .
C15 C -0.10949(17) 0.4135(2) 0.72396(9) 0.0440(9) Uani 1 1 d . . . . .
H15 H -0.1065 0.4176 0.7009 0.053 Uiso 1 1 calc R U . . .
C16 C -0.1621(2) 0.4668(2) 0.73509(10) 0.0629(12) Uani 1 1 d . . . . .
H16A H -0.2010 0.4473 0.7274 0.094 Uiso 1 1 calc R U . . .
H16B H -0.1555 0.5184 0.7270 0.094 Uiso 1 1 calc R U . . .
H16C H -0.1628 0.4683 0.7578 0.094 Uiso 1 1 calc R U . . .
C17 C -0.04752(18) 0.4407(3) 0.73822(11) 0.0626(12) Uani 1 1 d . . . . .
H17A H -0.0497 0.4379 0.7609 0.094 Uiso 1 1 calc R U . . .
H17B H -0.0395 0.4934 0.7319 0.094 Uiso 1 1 calc R U . . .
H17C H -0.0146 0.4077 0.7308 0.094 Uiso 1 1 calc R U . . .
C18 C -0.12256(17) 0.11925(19) 0.69809(8) 0.0388(8) Uani 1 1 d . . . . .
H18 H -0.1182 0.1384 0.6764 0.047 Uiso 1 1 calc R U . . .
C19 C -0.18141(19) 0.0682(2) 0.69971(10) 0.0552(11) Uani 1 1 d . . . . .
H19A H -0.1834 0.0430 0.7200 0.083 Uiso 1 1 calc R U . . .
H19B H -0.1799 0.0296 0.6833 0.083 Uiso 1 1 calc R U . . .
H19C H -0.2175 0.1003 0.6969 0.083 Uiso 1 1 calc R U . . .
C20 C -0.06553(19) 0.0704(2) 0.70586(10) 0.0556(11) Uani 1 1 d . . . . .
H20A H -0.0290 0.1020 0.7041 0.083 Uiso 1 1 calc R U . . .
H20B H -0.0628 0.0276 0.6913 0.083 Uiso 1 1 calc R U . . .
H20C H -0.0690 0.0506 0.7270 0.083 Uiso 1 1 calc R U . . .
C21 C 0.09496(16) 0.3959(2) 0.68900(8) 0.0408(8) Uani 1 1 d . . . . .
H21A H 0.0617 0.4305 0.6826 0.049 Uiso 1 1 calc R U . . .
H21B H 0.1013 0.4055 0.7114 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1876(2) 0.5345(2) 0.68488(9) 0.0571(11) Uani 1 1 d . . . . .
H22A H 0.1527 0.5692 0.6837 0.086 Uiso 1 1 calc R U . . .
H22B H 0.2209 0.5545 0.6721 0.086 Uiso 1 1 calc R U . . .
H22C H 0.2011 0.5304 0.7065 0.086 Uiso 1 1 calc R U . . .
C23 C 0.15154(18) 0.4473(2) 0.62636(8) 0.0492(10) Uani 1 1 d . . . . .
H23A H 0.1428 0.3974 0.6171 0.074 Uiso 1 1 calc R U . . .
H23B H 0.1882 0.4687 0.6168 0.074 Uiso 1 1 calc R U . . .
H23C H 0.1171 0.4817 0.6228 0.074 Uiso 1 1 calc R U . . .
C24 C 0.23293(17) 0.3710(2) 0.67616(10) 0.0532(10) Uani 1 1 d . . . . .
H24A H 0.2404 0.3653 0.6984 0.080 Uiso 1 1 calc R U . . .
H24B H 0.2687 0.3938 0.6663 0.080 Uiso 1 1 calc R U . . .
H24C H 0.2250 0.3209 0.6670 0.080 Uiso 1 1 calc R U . . .
C25 C 0.05183(17) 0.2212(2) 0.73778(8) 0.0439(9) Uani 1 1 d . . . . .
H25A H 0.0122 0.2352 0.7470 0.053 Uiso 1 1 calc R U . . .
H25B H 0.0514 0.1650 0.7354 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1077(4) 0.3460(3) 0.78075(13) 0.135(3) Uani 1 1 d . . . . .
H26A H 0.1193 0.3788 0.7633 0.203 Uiso 1 1 calc R U . . .
H26B H 0.1362 0.3537 0.7979 0.203 Uiso 1 1 calc R U . . .
H26C H 0.0665 0.3590 0.7875 0.203 Uiso 1 1 calc R U . . .
C27 C 0.0999(3) 0.1833(3) 0.80523(9) 0.0860(17) Uani 1 1 d . . . . .
H27A H 0.0604 0.1951 0.8146 0.129 Uiso 1 1 calc R U . . .
H27B H 0.1324 0.1960 0.8199 0.129 Uiso 1 1 calc R U . . .
H27C H 0.1018 0.1288 0.8002 0.129 Uiso 1 1 calc R U . . .
C28 C 0.1888(2) 0.2181(4) 0.75199(12) 0.0950(19) Uani 1 1 d . . . . .
H28A H 0.1889 0.1658 0.7440 0.143 Uiso 1 1 calc R U . . .
H28B H 0.2191 0.2228 0.7686 0.143 Uiso 1 1 calc R U . . .
H28C H 0.1989 0.2535 0.7352 0.143 Uiso 1 1 calc R U . . .
C29 C 0.11050(16) 0.1938(2) 0.65294(8) 0.0406(8) Uani 1 1 d . . . . .
H29A H 0.1079 0.2190 0.6324 0.049 Uiso 1 1 calc R U . . .
H29B H 0.1530 0.2006 0.6599 0.049 Uiso 1 1 calc R U . . .
C30 C 0.15965(19) 0.0481(2) 0.61510(9) 0.0531(10) Uani 1 1 d . . . . .
H30A H 0.1583 0.0785 0.5960 0.080 Uiso 1 1 calc R U . . .
H30B H 0.1488 -0.0048 0.6104 0.080 Uiso 1 1 calc R U . . .
H30C H 0.2007 0.0497 0.6238 0.080 Uiso 1 1 calc R U . . .
C31 C 0.02463(18) 0.0644(2) 0.62836(10) 0.0550(10) Uani 1 1 d . . . . .
H31A H -0.0069 0.0853 0.6420 0.083 Uiso 1 1 calc R U . . .
H31B H 0.0202 0.0088 0.6272 0.083 Uiso 1 1 calc R U . . .
H31C H 0.0203 0.0863 0.6076 0.083 Uiso 1 1 calc R U . . .
C32 C 0.1150(2) 0.0317(3) 0.68187(9) 0.0610(12) Uani 1 1 d . . . . .
H32A H 0.1562 0.0405 0.6897 0.091 Uiso 1 1 calc R U . . .
H32B H 0.1095 -0.0227 0.6775 0.091 Uiso 1 1 calc R U . . .
H32C H 0.0853 0.0479 0.6975 0.091 Uiso 1 1 calc R U . . .
Lu2 Lu 0.53957(2) 0.25863(2) 0.56057(2) 0.02718(4) Uani 1 1 d . . . . .
Si4 Si 0.63255(4) 0.42986(5) 0.58789(2) 0.0352(2) Uani 1 1 d . . . . .
Si5 Si 0.59454(5) 0.26073(6) 0.47693(2) 0.0356(2) Uani 1 1 d . . . . .
Si6 Si 0.65356(4) 0.10502(5) 0.58578(2) 0.0350(2) Uani 1 1 d . . . . .
N2 N 0.37802(11) 0.24876(14) 0.57218(6) 0.0265(5) Uani 1 1 d . . . . .
C33 C 0.43306(14) 0.25018(17) 0.58534(7) 0.0270(6) Uani 1 1 d . . . . .
C34 C 0.42444(15) 0.2548(2) 0.62103(7) 0.0375(8) Uani 1 1 d . . . . .
C35 C 0.35632(16) 0.2777(3) 0.62532(8) 0.0490(10) Uani 1 1 d . . . . .
H35A H 0.3384 0.2499 0.6431 0.059 Uiso 1 1 calc R U . . .
H35B H 0.3529 0.3332 0.6294 0.059 Uiso 1 1 calc R U . . .
C36 C 0.32248(15) 0.2567(2) 0.59478(8) 0.0394(8) Uani 1 1 d . . . . .
C37 C 0.46869(18) 0.3139(2) 0.63572(9) 0.0510(10) Uani 1 1 d . . . . .
H37A H 0.5107 0.2976 0.6322 0.076 Uiso 1 1 calc R U . . .
H37B H 0.4610 0.3173 0.6581 0.076 Uiso 1 1 calc R U . . .
H37C H 0.4622 0.3639 0.6262 0.076 Uiso 1 1 calc R U . . .
C38 C 0.43891(19) 0.1737(2) 0.63499(9) 0.0565(11) Uani 1 1 d . . . . .
H38A H 0.4107 0.1360 0.6263 0.085 Uiso 1 1 calc R U . . .
H38B H 0.4343 0.1752 0.6576 0.085 Uiso 1 1 calc R U . . .
H38C H 0.4807 0.1593 0.6297 0.085 Uiso 1 1 calc R U . . .
C39 C 0.27923(16) 0.3210(2) 0.58403(9) 0.0528(10) Uani 1 1 d . . . . .
H39A H 0.3012 0.3695 0.5837 0.079 Uiso 1 1 calc R U . . .
H39B H 0.2448 0.3246 0.5984 0.079 Uiso 1 1 calc R U . . .
H39C H 0.2642 0.3095 0.5632 0.079 Uiso 1 1 calc R U . . .
C40 C 0.28558(17) 0.1810(2) 0.59659(9) 0.0543(11) Uani 1 1 d . . . . .
H40A H 0.2713 0.1670 0.5758 0.081 Uiso 1 1 calc R U . . .
H40B H 0.2506 0.1879 0.6103 0.081 Uiso 1 1 calc R U . . .
H40C H 0.3116 0.1403 0.6047 0.081 Uiso 1 1 calc R U . . .
C41 C 0.36949(13) 0.23846(18) 0.53826(7) 0.0274(6) Uani 1 1 d . . . . .
C42 C 0.36502(14) 0.30447(19) 0.51882(8) 0.0310(7) Uani 1 1 d . . . . .
C43 C 0.35436(16) 0.2915(2) 0.48658(8) 0.0414(8) Uani 1 1 d . . . . .
H43 H 0.3505 0.3339 0.4730 0.050 Uiso 1 1 calc R U . . .
C44 C 0.34940(19) 0.2174(2) 0.47450(8) 0.0493(10) Uani 1 1 d . . . . .
H44 H 0.3413 0.2103 0.4531 0.059 Uiso 1 1 calc R U . . .
C45 C 0.35639(17) 0.1537(2) 0.49397(8) 0.0437(9) Uani 1 1 d . . . . .
H45 H 0.3540 0.1040 0.4854 0.052 Uiso 1 1 calc R U . . .
C46 C 0.36691(14) 0.16231(19) 0.52629(7) 0.0315(7) Uani 1 1 d . . . . .
C47 C 0.37539(16) 0.38742(19) 0.52980(9) 0.0389(8) Uani 1 1 d . . . . .
H47 H 0.3806 0.3870 0.5528 0.047 Uiso 1 1 calc R U . . .
C48 C 0.32100(19) 0.4415(2) 0.52167(11) 0.0607(12) Uani 1 1 d . . . . .
H48A H 0.3180 0.4469 0.4991 0.091 Uiso 1 1 calc R U . . .
H48B H 0.3278 0.4916 0.5311 0.091 Uiso 1 1 calc R U . . .
H48C H 0.2832 0.4197 0.5297 0.091 Uiso 1 1 calc R U . . .
C49 C 0.43508(17) 0.4193(2) 0.51490(10) 0.0520(10) Uani 1 1 d . . . . .
H49A H 0.4682 0.3828 0.5181 0.078 Uiso 1 1 calc R U . . .
H49B H 0.4456 0.4680 0.5246 0.078 Uiso 1 1 calc R U . . .
H49C H 0.4288 0.4269 0.4926 0.078 Uiso 1 1 calc R U . . .
C50 C 0.37767(16) 0.08926(19) 0.54574(8) 0.0380(8) Uani 1 1 d . . . . .
H50 H 0.3780 0.1044 0.5681 0.046 Uiso 1 1 calc R U . . .
C51 C 0.32562(18) 0.0292(2) 0.54121(9) 0.0516(10) Uani 1 1 d . . . . .
H51A H 0.2862 0.0534 0.5452 0.077 Uiso 1 1 calc R U . . .
H51B H 0.3315 -0.0132 0.5557 0.077 Uiso 1 1 calc R U . . .
H51C H 0.3266 0.0098 0.5199 0.077 Uiso 1 1 calc R U . . .
C52 C 0.44060(18) 0.0524(2) 0.53815(11) 0.0603(12) Uani 1 1 d . . . . .
H52A H 0.4421 0.0389 0.5161 0.090 Uiso 1 1 calc R U . . .
H52B H 0.4461 0.0064 0.5507 0.090 Uiso 1 1 calc R U . . .
H52C H 0.4731 0.0888 0.5428 0.090 Uiso 1 1 calc R U . . .
C53 C 0.56857(15) 0.38855(19) 0.56483(7) 0.0344(8) Uani 1 1 d . . . . .
H53A H 0.5756 0.4059 0.5433 0.041 Uiso 1 1 calc R U . . .
H53B H 0.5317 0.4156 0.5720 0.041 Uiso 1 1 calc R U . . .
C54 C 0.63472(18) 0.5393(2) 0.58629(10) 0.0555(11) Uani 1 1 d . . . . .
H54A H 0.6396 0.5559 0.5647 0.083 Uiso 1 1 calc R U . . .
H54B H 0.6690 0.5579 0.5987 0.083 Uiso 1 1 calc R U . . .
H54C H 0.5967 0.5598 0.5946 0.083 Uiso 1 1 calc R U . . .
C55 C 0.62540(18) 0.4052(2) 0.63100(8) 0.0501(10) Uani 1 1 d . . . . .
H55A H 0.5857 0.4222 0.6387 0.075 Uiso 1 1 calc R U . . .
H55B H 0.6577 0.4310 0.6426 0.075 Uiso 1 1 calc R U . . .
H55C H 0.6291 0.3500 0.6337 0.075 Uiso 1 1 calc R U . . .
C56 C 0.70938(17) 0.3930(3) 0.57350(11) 0.0598(12) Uani 1 1 d . . . . .
H56A H 0.7097 0.3371 0.5742 0.090 Uiso 1 1 calc R U . . .
H56B H 0.7418 0.4129 0.5868 0.090 Uiso 1 1 calc R U . . .
H56C H 0.7160 0.4100 0.5521 0.090 Uiso 1 1 calc R U . . .
C57 C 0.54906(16) 0.2152(2) 0.50869(7) 0.0375(8) Uani 1 1 d . . . . .
H57A H 0.5642 0.1622 0.5102 0.045 Uiso 1 1 calc R U . . .
H57B H 0.5070 0.2117 0.5006 0.045 Uiso 1 1 calc R U . . .
C58 C 0.5545(2) 0.3494(3) 0.46148(10) 0.0714(14) Uani 1 1 d . . . . .
H58A H 0.5128 0.3364 0.4556 0.107 Uiso 1 1 calc R U . . .
H58B H 0.5764 0.3685 0.4433 0.107 Uiso 1 1 calc R U . . .
H58C H 0.5539 0.3888 0.4776 0.107 Uiso 1 1 calc R U . . .
C59 C 0.6070(2) 0.1948(2) 0.44220(8) 0.0541(10) Uani 1 1 d . . . . .
H59A H 0.6334 0.1523 0.4483 0.081 Uiso 1 1 calc R U . . .
H59B H 0.6262 0.2234 0.4253 0.081 Uiso 1 1 calc R U . . .
H59C H 0.5678 0.1748 0.4351 0.081 Uiso 1 1 calc R U . . .
C60 C 0.6729(2) 0.2918(3) 0.49043(10) 0.0772(15) Uani 1 1 d . . . . .
H60A H 0.6688 0.3267 0.5081 0.116 Uiso 1 1 calc R U . . .
H60B H 0.6939 0.3180 0.4734 0.116 Uiso 1 1 calc R U . . .
H60C H 0.6964 0.2470 0.4967 0.116 Uiso 1 1 calc R U . . .
C61 C 0.6023(2) 0.1864(2) 0.59367(9) 0.0555(11) Uani 1 1 d . . . . .
H61A H 0.6286 0.2246 0.6040 0.067 Uiso 1 1 calc R U . . .
H61B H 0.5745 0.1674 0.6100 0.067 Uiso 1 1 calc R U . . .
C62 C 0.68828(18) 0.0623(2) 0.62254(8) 0.0444(9) Uani 1 1 d . . . . .
H62A H 0.7125 0.1012 0.6332 0.067 Uiso 1 1 calc R U . . .
H62B H 0.7144 0.0191 0.6170 0.067 Uiso 1 1 calc R U . . .
H62C H 0.6557 0.0447 0.6363 0.067 Uiso 1 1 calc R U . . .
C63 C 0.7171(2) 0.1345(4) 0.55891(13) 0.119(3) Uani 1 1 d . . . . .
H63A H 0.6999 0.1568 0.5400 0.178 Uiso 1 1 calc R U . . .
H63B H 0.7415 0.0897 0.5535 0.178 Uiso 1 1 calc R U . . .
H63C H 0.7429 0.1723 0.5693 0.178 Uiso 1 1 calc R U . . .
C64 C 0.6103(3) 0.0248(3) 0.56597(12) 0.100(2) Uani 1 1 d . . . . .
H64A H 0.5713 0.0171 0.5765 0.150 Uiso 1 1 calc R U . . .
H64B H 0.6343 -0.0223 0.5670 0.150 Uiso 1 1 calc R U . . .
H64C H 0.6031 0.0382 0.5442 0.150 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
Lu1 C1 2.530(3) . ?
Lu1 C21 2.331(4) . ?
Lu1 C25 2.323(3) . ?
Lu1 C29 2.340(3) . ?
Si1 C21 1.829(3) . ?
Si1 C22 1.883(4) . ?
Si1 C23 1.870(4) . ?
Si1 C24 1.868(4) . ?
Si2 C25 1.826(4) . ?
Si2 C26 1.866(5) . ?
Si2 C27 1.880(4) . ?
Si2 C28 1.874(5) . ?
Si3 C29 1.840(4) . ?
Si3 C30 1.882(4) . ?
Si3 C31 1.871(4) . ?
Si3 C32 1.876(4) . ?
N1 C1 1.302(4) . ?
N1 C4 1.538(4) . ?
N1 C9 1.466(4) . ?
C1 C2 1.524(4) . ?
C2 C3 1.535(4) . ?
C2 C5 1.533(5) . ?
C2 C6 1.527(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.525(5) . ?
C4 C7 1.520(5) . ?
C4 C8 1.514(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.406(4) . ?
C9 C14 1.400(4) . ?
C10 C11 1.392(5) . ?
C10 C15 1.511(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(5) . ?
C14 C18 1.520(5) . ?
C15 H15 0.9800 . ?
C15 C16 1.532(5) . ?
C15 C17 1.538(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.543(5) . ?
C18 C20 1.524(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Lu2 C33 2.527(3) . ?
Lu2 C53 2.324(3) . ?
Lu2 C57 2.324(3) . ?
Lu2 C61 2.308(4) . ?
Si4 C53 1.832(3) . ?
Si4 C54 1.881(4) . ?
Si4 C55 1.876(4) . ?
Si4 C56 1.874(4) . ?
Si5 C57 1.836(3) . ?
Si5 C58 1.867(4) . ?
Si5 C59 1.874(4) . ?
Si5 C60 1.861(4) . ?
Si6 C61 1.812(4) . ?
Si6 C62 1.874(3) . ?
Si6 C63 1.850(5) . ?
Si6 C64 1.862(5) . ?
N2 C33 1.310(4) . ?
N2 C36 1.537(4) . ?
N2 C41 1.456(4) . ?
C33 C34 1.522(4) . ?
C34 C35 1.531(5) . ?
C34 C37 1.525(5) . ?
C34 C38 1.545(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.526(5) . ?
C36 C39 1.515(5) . ?
C36 C40 1.526(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.403(4) . ?
C41 C46 1.403(4) . ?
C42 C43 1.399(4) . ?
C42 C47 1.515(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.393(4) . ?
C46 C50 1.518(4) . ?
C47 H47 0.9800 . ?
C47 C48 1.534(5) . ?
C47 C49 1.533(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.536(4) . ?
C50 C52 1.531(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?

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
C21 Lu1 C1 105.67(11) . . ?
C21 Lu1 C29 109.09(12) . . ?
C25 Lu1 C1 113.61(11) . . ?
C25 Lu1 C21 107.63(13) . . ?
C25 Lu1 C29 110.47(13) . . ?
C29 Lu1 C1 110.15(11) . . ?
C21 Si1 C22 113.95(17) . . ?
C21 Si1 C23 110.82(17) . . ?
C21 Si1 C24 111.29(18) . . ?
C23 Si1 C22 105.81(18) . . ?
C24 Si1 C22 106.0(2) . . ?
C24 Si1 C23 108.63(18) . . ?
C25 Si2 C26 111.7(2) . . ?
C25 Si2 C27 113.6(2) . . ?
C25 Si2 C28 109.0(2) . . ?
C26 Si2 C27 105.6(3) . . ?
C26 Si2 C28 109.8(3) . . ?
C28 Si2 C27 106.9(2) . . ?
C29 Si3 C30 115.79(17) . . ?
C29 Si3 C31 111.79(18) . . ?
C29 Si3 C32 109.93(19) . . ?
C31 Si3 C30 104.95(19) . . ?
C31 Si3 C32 108.2(2) . . ?
C32 Si3 C30 105.68(18) . . ?
C1 N1 C4 116.2(3) . . ?
C1 N1 C9 122.4(3) . . ?
C9 N1 C4 121.3(2) . . ?
N1 C1 Lu1 132.1(2) . . ?
N1 C1 C2 108.6(3) . . ?
C2 C1 Lu1 119.2(2) . . ?
C1 C2 C3 104.2(3) . . ?
C1 C2 C5 109.4(3) . . ?
C1 C2 C6 109.1(3) . . ?
C5 C2 C3 113.2(3) . . ?
C6 C2 C3 111.9(3) . . ?
C6 C2 C5 108.8(3) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 C2 107.6(3) . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C3 C4 N1 99.8(2) . . ?
C7 C4 N1 110.3(3) . . ?
C7 C4 C3 113.6(3) . . ?
C8 C4 N1 112.2(3) . . ?
C8 C4 C3 112.4(3) . . ?
C8 C4 C7 108.4(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 117.6(3) . . ?
C14 C9 N1 119.7(3) . . ?
C14 C9 C10 122.7(3) . . ?
C9 C10 C15 125.1(3) . . ?
C11 C10 C9 116.8(3) . . ?
C11 C10 C15 118.1(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C18 125.2(3) . . ?
C13 C14 C9 117.3(3) . . ?
C13 C14 C18 117.4(3) . . ?
C10 C15 H15 108.1 . . ?
C10 C15 C16 112.3(3) . . ?
C10 C15 C17 110.1(3) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 109.9(3) . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 108.1 . . ?
C14 C18 C19 111.6(3) . . ?
C14 C18 C20 111.0(3) . . ?
C19 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C20 C18 C19 109.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Lu1 C21 H21A 104.6 . . ?
Lu1 C21 H21B 104.6 . . ?
Si1 C21 Lu1 130.75(18) . . ?
Si1 C21 H21A 104.6 . . ?
Si1 C21 H21B 104.6 . . ?
H21A C21 H21B 105.7 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Lu1 C25 H25A 106.0 . . ?
Lu1 C25 H25B 106.0 . . ?
Si2 C25 Lu1 125.44(18) . . ?
Si2 C25 H25A 106.0 . . ?
Si2 C25 H25B 106.0 . . ?
H25A C25 H25B 106.3 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Lu1 C29 H29A 105.0 . . ?
Lu1 C29 H29B 105.0 . . ?
Si3 C29 Lu1 128.97(18) . . ?
Si3 C29 H29A 105.0 . . ?
Si3 C29 H29B 105.0 . . ?
H29A C29 H29B 105.9 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C53 Lu2 C33 105.51(11) . . ?
C57 Lu2 C33 116.88(11) . . ?
C57 Lu2 C53 110.93(11) . . ?
C61 Lu2 C33 104.49(13) . . ?
C61 Lu2 C53 108.18(14) . . ?
C61 Lu2 C57 110.34(13) . . ?
C53 Si4 C54 112.74(17) . . ?
C53 Si4 C55 111.56(16) . . ?
C53 Si4 C56 111.19(17) . . ?
C55 Si4 C54 105.20(19) . . ?
C56 Si4 C54 107.71(19) . . ?
C56 Si4 C55 108.14(19) . . ?
C57 Si5 C58 110.86(18) . . ?
C57 Si5 C59 113.06(17) . . ?
C57 Si5 C60 112.49(18) . . ?
C58 Si5 C59 106.57(19) . . ?
C60 Si5 C58 107.0(2) . . ?
C60 Si5 C59 106.5(2) . . ?
C61 Si6 C62 113.13(17) . . ?
C61 Si6 C63 110.7(2) . . ?
C61 Si6 C64 110.4(2) . . ?
C63 Si6 C62 108.7(2) . . ?
C63 Si6 C64 107.3(3) . . ?
C64 Si6 C62 106.41(19) . . ?
C33 N2 C36 116.1(3) . . ?
C33 N2 C41 122.3(2) . . ?
C41 N2 C36 121.6(2) . . ?
N2 C33 Lu2 130.4(2) . . ?
N2 C33 C34 108.1(3) . . ?
C34 C33 Lu2 121.2(2) . . ?
C33 C34 C35 104.3(3) . . ?
C33 C34 C38 107.9(3) . . ?
C35 C34 C38 112.4(3) . . ?
C37 C34 C33 111.2(3) . . ?
C37 C34 C35 112.3(3) . . ?
C37 C34 C38 108.6(3) . . ?
C34 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 C34 107.3(3) . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C35 C36 N2 100.0(2) . . ?
C35 C36 C40 114.1(3) . . ?
C39 C36 N2 110.9(3) . . ?
C39 C36 C35 112.0(3) . . ?
C39 C36 C40 108.4(3) . . ?
C40 C36 N2 111.2(3) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N2 119.1(3) . . ?
C46 C41 N2 118.2(3) . . ?
C46 C41 C42 122.6(3) . . ?
C41 C42 C47 124.8(3) . . ?
C43 C42 C41 116.9(3) . . ?
C43 C42 C47 118.2(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C50 124.7(3) . . ?
C45 C46 C41 117.3(3) . . ?
C45 C46 C50 117.9(3) . . ?
C42 C47 H47 108.3 . . ?
C42 C47 C48 112.8(3) . . ?
C42 C47 C49 109.5(3) . . ?
C48 C47 H47 108.3 . . ?
C49 C47 H47 108.3 . . ?
C49 C47 C48 109.5(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 107.7 . . ?
C46 C50 C51 112.1(3) . . ?
C46 C50 C52 111.3(3) . . ?
C51 C50 H50 107.7 . . ?
C52 C50 H50 107.7 . . ?
C52 C50 C51 110.1(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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Lu2 C53 H53A 105.3 . . ?
Lu2 C53 H53B 105.3 . . ?
Si4 C53 Lu2 127.99(17) . . ?
Si4 C53 H53A 105.3 . . ?
Si4 C53 H53B 105.3 . . ?
H53A C53 H53B 106.0 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Lu2 C57 H57A 105.6 . . ?
Lu2 C57 H57B 105.6 . . ?
Si5 C57 Lu2 126.86(17) . . ?
Si5 C57 H57A 105.6 . . ?
Si5 C57 H57B 105.6 . . ?
H57A C57 H57B 106.1 . . ?
Si5 C58 H58A 109.5 . . ?
Si5 C58 H58B 109.5 . . ?
Si5 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si5 C59 H59A 109.5 . . ?
Si5 C59 H59B 109.5 . . ?
Si5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si5 C60 H60A 109.5 . . ?
Si5 C60 H60B 109.5 . . ?
Si5 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Lu2 C61 H61A 104.4 . . ?
Lu2 C61 H61B 104.4 . . ?
Si6 C61 Lu2 131.3(2) . . ?
Si6 C61 H61A 104.4 . . ?
Si6 C61 H61B 104.4 . . ?
H61A C61 H61B 105.6 . . ?
Si6 C62 H62A 109.5 . . ?
Si6 C62 H62B 109.5 . . ?
Si6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si6 C63 H63A 109.5 . . ?
Si6 C63 H63B 109.5 . . ?
Si6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si6 C64 H64A 109.5 . . ?
Si6 C64 H64B 109.5 . . ?
Si6 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
Lu1 C1 C2 C3 -166.9(2) . . . . ?
Lu1 C1 C2 C5 71.7(3) . . . . ?
Lu1 C1 C2 C6 -47.2(3) . . . . ?
N1 C1 C2 C3 10.6(4) . . . . ?
N1 C1 C2 C5 -110.7(3) . . . . ?
N1 C1 C2 C6 130.4(3) . . . . ?
N1 C9 C10 C11 179.0(3) . . . . ?
N1 C9 C10 C15 -3.2(5) . . . . ?
N1 C9 C14 C13 -179.2(3) . . . . ?
N1 C9 C14 C18 3.2(5) . . . . ?
C1 N1 C4 C3 -12.6(4) . . . . ?
C1 N1 C4 C7 107.2(4) . . . . ?
C1 N1 C4 C8 -131.8(3) . . . . ?
C1 N1 C9 C10 88.4(4) . . . . ?
C1 N1 C9 C14 -90.1(4) . . . . ?
C1 C2 C3 C4 -18.5(4) . . . . ?
C2 C3 C4 N1 18.2(3) . . . . ?
C2 C3 C4 C7 -99.2(4) . . . . ?
C2 C3 C4 C8 137.2(3) . . . . ?
C4 N1 C1 Lu1 178.4(2) . . . . ?
C4 N1 C1 C2 1.4(4) . . . . ?
C4 N1 C9 C10 -89.6(4) . . . . ?
C4 N1 C9 C14 91.9(4) . . . . ?
C5 C2 C3 C4 100.3(3) . . . . ?
C6 C2 C3 C4 -136.3(3) . . . . ?
C9 N1 C1 Lu1 0.3(4) . . . . ?
C9 N1 C1 C2 -176.8(3) . . . . ?
C9 N1 C4 C3 165.5(3) . . . . ?
C9 N1 C4 C7 -74.7(4) . . . . ?
C9 N1 C4 C8 46.3(4) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C9 C10 C15 C16 125.5(4) . . . . ?
C9 C10 C15 C17 -111.6(4) . . . . ?
C9 C14 C18 C19 -124.1(4) . . . . ?
C9 C14 C18 C20 113.0(4) . . . . ?
C10 C9 C14 C13 2.3(5) . . . . ?
C10 C9 C14 C18 -175.3(3) . . . . ?
C10 C11 C12 C13 1.3(6) . . . . ?
C11 C10 C15 C16 -56.7(5) . . . . ?
C11 C10 C15 C17 66.1(4) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C12 C13 C14 C9 -0.2(6) . . . . ?
C12 C13 C14 C18 177.6(4) . . . . ?
C13 C14 C18 C19 58.3(4) . . . . ?
C13 C14 C18 C20 -64.6(4) . . . . ?
C14 C9 C10 C11 -2.5(5) . . . . ?
C14 C9 C10 C15 175.3(3) . . . . ?
C15 C10 C11 C12 -177.3(4) . . . . ?
C22 Si1 C21 Lu1 -169.9(2) . . . . ?
C23 Si1 C21 Lu1 70.9(3) . . . . ?
C24 Si1 C21 Lu1 -50.1(3) . . . . ?
C26 Si2 C25 Lu1 66.1(4) . . . . ?
C27 Si2 C25 Lu1 -174.4(2) . . . . ?
C28 Si2 C25 Lu1 -55.4(3) . . . . ?
C30 Si3 C29 Lu1 179.1(2) . . . . ?
C31 Si3 C29 Lu1 59.0(3) . . . . ?
C32 Si3 C29 Lu1 -61.2(3) . . . . ?
Lu2 C33 C34 C35 159.7(2) . . . . ?
Lu2 C33 C34 C37 38.4(4) . . . . ?
Lu2 C33 C34 C38 -80.6(3) . . . . ?
N2 C33 C34 C35 -14.8(4) . . . . ?
N2 C33 C34 C37 -136.1(3) . . . . ?
N2 C33 C34 C38 104.9(3) . . . . ?
N2 C41 C42 C43 -177.5(3) . . . . ?
N2 C41 C42 C47 7.1(4) . . . . ?
N2 C41 C46 C45 177.6(3) . . . . ?
N2 C41 C46 C50 -5.3(5) . . . . ?
C33 N2 C36 C35 9.4(4) . . . . ?
C33 N2 C36 C39 127.8(3) . . . . ?
C33 N2 C36 C40 -111.5(3) . . . . ?
C33 N2 C41 C42 -92.8(4) . . . . ?
C33 N2 C41 C46 86.4(4) . . . . ?
C33 C34 C35 C36 20.6(4) . . . . ?
C34 C35 C36 N2 -17.9(4) . . . . ?
C34 C35 C36 C39 -135.5(3) . . . . ?
C34 C35 C36 C40 100.9(4) . . . . ?
C36 N2 C33 Lu2 -170.4(2) . . . . ?
C36 N2 C33 C34 3.4(4) . . . . ?
C36 N2 C41 C42 88.7(4) . . . . ?
C36 N2 C41 C46 -92.1(4) . . . . ?
C37 C34 C35 C36 141.2(3) . . . . ?
C38 C34 C35 C36 -96.0(4) . . . . ?
C41 N2 C33 Lu2 11.0(4) . . . . ?
C41 N2 C33 C34 -175.2(3) . . . . ?
C41 N2 C36 C35 -172.0(3) . . . . ?
C41 N2 C36 C39 -53.6(4) . . . . ?
C41 N2 C36 C40 67.1(4) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C41 C42 C47 C48 -126.6(4) . . . . ?
C41 C42 C47 C49 111.2(4) . . . . ?
C41 C46 C50 C51 129.6(3) . . . . ?
C41 C46 C50 C52 -106.6(4) . . . . ?
C42 C41 C46 C45 -3.2(5) . . . . ?
C42 C41 C46 C50 173.8(3) . . . . ?
C42 C43 C44 C45 -1.6(6) . . . . ?
C43 C42 C47 C48 58.0(4) . . . . ?
C43 C42 C47 C49 -64.1(4) . . . . ?
C43 C44 C45 C46 1.8(6) . . . . ?
C44 C45 C46 C41 0.6(5) . . . . ?
C44 C45 C46 C50 -176.6(3) . . . . ?
C45 C46 C50 C51 -53.4(4) . . . . ?
C45 C46 C50 C52 70.4(4) . . . . ?
C46 C41 C42 C43 3.4(5) . . . . ?
C46 C41 C42 C47 -172.1(3) . . . . ?
C47 C42 C43 C44 174.8(3) . . . . ?
C54 Si4 C53 Lu2 -176.0(2) . . . . ?
C55 Si4 C53 Lu2 -57.9(3) . . . . ?
C56 Si4 C53 Lu2 62.9(3) . . . . ?
C58 Si5 C57 Lu2 -75.6(3) . . . . ?
C59 Si5 C57 Lu2 164.8(2) . . . . ?
C60 Si5 C57 Lu2 44.1(3) . . . . ?
C62 Si6 C61 Lu2 -174.7(3) . . . . ?
C63 Si6 C61 Lu2 63.0(4) . . . . ?
C64 Si6 C61 Lu2 -55.6(4) . . . . ?

_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_lzy0614_sq
_database_code_depnum_ccdc_archive 'CCDC 2183259'
loop_
_audit_author_name
_audit_author_address
'Ziyu Liu'
;Peking University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
#Added by publCIF
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H68 Lu N Si3'
_chemical_formula_sum            'C34 H68 Lu N Si3'
_chemical_formula_weight         750.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Lu'
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'
Lu Lu -0.4720 5.8584 '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'

_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                   10.4110(2)
_cell_length_b                   19.6904(4)
_cell_length_c                   21.3623(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.549(2)
_cell_angle_gamma                90
_cell_volume                     4341.25(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16242
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.3920
_cell_measurement_theta_min      2.3360
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.381
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33192
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.448
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  16.00   0.50    0.87    --   15.80  19.00 -90.00   78
  2  ω     25.00  56.00   0.50    0.87    --   15.80  19.00 -90.00   62
  3  ω    -26.00  92.00   0.50    0.87    --   15.80  82.00 150.00  236
  4  ω      3.00  30.00   0.50    0.87    --   15.80  57.00-120.00   54
  5  ω    -19.00  97.00   0.50    0.87    --   15.80  57.00  30.00  232
  6  ω    -74.00 -49.00   0.50    0.87    --   15.80  19.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0265069000
_diffrn_orient_matrix_UB_12      -0.0181385000
_diffrn_orient_matrix_UB_13      0.0273669000
_diffrn_orient_matrix_UB_21      0.0071857000
_diffrn_orient_matrix_UB_22      0.0308422000
_diffrn_orient_matrix_UB_23      0.0172482000
_diffrn_orient_matrix_UB_31      -0.0629870000
_diffrn_orient_matrix_UB_32      -0.0041151000
_diffrn_orient_matrix_UB_33      0.0087126000
_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                9080
_reflns_number_total             10941
_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 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_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         0.453
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.076
_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     396
_refine_ls_number_reflns         10941
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.067
_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)+(0.0375P)²+0.8613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Si3-C34 \\sim Si3-C34A
 with sigma of 0.02
 Si2-C30A \\sim Si2-C30
 with sigma of 0.02
 C9-C10A \\sim C9-C10
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) = Uanis(C34A)
3. Others
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(C30)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H9BC)=Sof(H9BD)=Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(3)
 Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C31(H31A,H31B), C3(H3A,H3B), C27(H27A,H27B), C7(H7A,H7B),
 C9(H9AA,H9AB), C9(H9BC,H9BD)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C14(H14)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C21(H21A,H21B,
 H21C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C6(H6A,H6B,H6C), C33(H33A,H33B,H33C), C24(H24A,H24B,H24C), C10A(H10A,
 H10B,H10C), C29(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C), C28(H28A,H28B,H28C), C34A(H34D,H34E,H34F), C30(H30D,H30E,
 H30F), C10(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Lu1 Lu 0.70371(2) 0.68934(2) 0.35648(2) 0.02707(4) Uani 1 1 d . . . . .
Si1 Si 0.47644(8) 0.77830(4) 0.45304(4) 0.04123(18) Uani 1 1 d . . . . .
Si3 Si 0.86840(8) 0.84075(4) 0.29747(5) 0.0471(2) Uani 1 1 d D . . . .
Si2 Si 0.95273(8) 0.66676(5) 0.50187(4) 0.0513(2) Uani 1 1 d D . . . .
N1 N 0.56160(18) 0.56177(10) 0.25710(9) 0.0300(4) Uani 1 1 d . . . . .
C11 C 0.4484(2) 0.56843(12) 0.29076(11) 0.0291(5) Uani 1 1 d . . . . .
C1 C 0.6647(2) 0.59824(12) 0.27203(11) 0.0288(5) Uani 1 1 d . . . . .
C17 C 0.3549(2) 0.66227(15) 0.21315(13) 0.0401(6) Uani 1 1 d . . . . .
H17 H 0.428610 0.648876 0.191699 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5526(3) 0.48326(13) 0.37345(14) 0.0419(6) Uani 1 1 d . . . . .
H20 H 0.613661 0.478579 0.342489 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3507(2) 0.61522(13) 0.26901(11) 0.0326(5) Uani 1 1 d . . . . .
C16 C 0.4433(2) 0.52939(12) 0.34531(12) 0.0338(5) Uani 1 1 d . . . . .
C23 C 0.5474(3) 0.70118(13) 0.42385(14) 0.0394(6) Uani 1 1 d . . . . .
H23A H 0.473891 0.675093 0.404198 0.047 Uiso 1 1 calc R U . . .
H23B H 0.581302 0.676235 0.461581 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5650(3) 0.50984(14) 0.20342(13) 0.0436(7) Uani 1 1 d . . . . .
C31 C 0.7238(2) 0.78829(13) 0.29984(13) 0.0377(6) Uani 1 1 d . . . . .
H31A H 0.694679 0.776517 0.256196 0.045 Uiso 1 1 calc R U . . .
H31B H 0.658911 0.818887 0.312495 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3750(3) 0.73595(16) 0.23427(16) 0.0543(8) Uani 1 1 d . . . . .
H19A H 0.300942 0.751227 0.252764 0.081 Uiso 1 1 calc R U . . .
H19B H 0.385790 0.763800 0.198442 0.081 Uiso 1 1 calc R U . . .
H19C H 0.450998 0.739183 0.264891 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3358(3) 0.53692(14) 0.37695(13) 0.0407(6) Uani 1 1 d . . . . .
H15 H 0.329581 0.511082 0.412870 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7647(2) 0.57935(14) 0.22914(12) 0.0393(6) Uani 1 1 d . . . . .
C13 C 0.2465(2) 0.62073(14) 0.30362(13) 0.0396(6) Uani 1 1 d . . . . .
H13 H 0.180800 0.651617 0.290658 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6251(3) 0.51575(15) 0.43305(14) 0.0474(7) Uani 1 1 d . . . . .
H22A H 0.664063 0.557542 0.422099 0.071 Uiso 1 1 calc R U . . .
H22B H 0.691235 0.485307 0.451767 0.071 Uiso 1 1 calc R U . . .
H22C H 0.565271 0.524778 0.462628 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2383(2) 0.58195(16) 0.35611(13) 0.0435(7) Uani 1 1 d . . . . .
H14 H 0.166817 0.586022 0.377744 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2318(3) 0.6570(2) 0.16547(15) 0.0615(9) Uani 1 1 d . . . . .
H18A H 0.214015 0.610111 0.155446 0.092 Uiso 1 1 calc R U . . .
H18B H 0.243950 0.681228 0.127710 0.092 Uiso 1 1 calc R U . . .
H18C H 0.160205 0.676312 0.183405 0.092 Uiso 1 1 calc R U . . .
C21 C 0.5055(3) 0.41105(15) 0.38889(19) 0.0640(9) Uani 1 1 d . . . . .
H21A H 0.456929 0.413516 0.424043 0.096 Uiso 1 1 calc R U . . .
H21B H 0.579022 0.381857 0.399389 0.096 Uiso 1 1 calc R U . . .
H21C H 0.451430 0.393170 0.352792 0.096 Uiso 1 1 calc R U . . .
C3 C 0.7025(3) 0.52163(17) 0.18741(15) 0.0533(8) Uani 1 1 d . . . . .
H3A H 0.699380 0.533688 0.143214 0.064 Uiso 1 1 calc R U . . .
H3B H 0.753363 0.480489 0.195020 0.064 Uiso 1 1 calc R U . . .
C8 C 0.8862(3) 0.49980(17) 0.31354(18) 0.0615(9) Uani 1 1 d . . . . .
H8A H 0.854823 0.460306 0.289974 0.092 Uiso 1 1 calc R U . . .
H8B H 0.828295 0.510835 0.343519 0.092 Uiso 1 1 calc R U . . .
H8C H 0.970930 0.490768 0.335491 0.092 Uiso 1 1 calc R U . . .
C27 C 0.8985(2) 0.66064(15) 0.41688(13) 0.0416(6) Uani 1 1 d . . . . .
H27A H 0.911303 0.613258 0.406915 0.050 Uiso 1 1 calc R U . . .
H27B H 0.963447 0.685506 0.397550 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5445(3) 0.43789(15) 0.22664(17) 0.0634(9) Uani 1 1 d . . . . .
H5A H 0.615596 0.425543 0.257847 0.095 Uiso 1 1 calc R U . . .
H5B H 0.539899 0.406875 0.191748 0.095 Uiso 1 1 calc R U . . .
H5C H 0.465163 0.435976 0.244947 0.095 Uiso 1 1 calc R U . . .
C25 C 0.4235(4) 0.76791(18) 0.53310(17) 0.0761(11) Uani 1 1 d . . . . .
H25A H 0.354740 0.735132 0.530812 0.114 Uiso 1 1 calc R U . . .
H25B H 0.393232 0.810701 0.546978 0.114 Uiso 1 1 calc R U . . .
H25C H 0.495326 0.752560 0.562486 0.114 Uiso 1 1 calc R U . . .
C7 C 0.8931(2) 0.55852(16) 0.26914(15) 0.0485(7) Uani 1 1 d . . . . .
H7A H 0.955163 0.547302 0.240610 0.058 Uiso 1 1 calc R U . . .
H7B H 0.926650 0.597595 0.293693 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5934(3) 0.85114(16) 0.46048(16) 0.0598(9) Uani 1 1 d . . . . .
H26A H 0.667477 0.839724 0.490298 0.090 Uiso 1 1 calc R U . . .
H26B H 0.551978 0.890687 0.474839 0.090 Uiso 1 1 calc R U . . .
H26C H 0.620736 0.860296 0.420105 0.090 Uiso 1 1 calc R U . . .
C6 C 0.4616(3) 0.52626(19) 0.14873(14) 0.0605(9) Uani 1 1 d . . . . .
H6A H 0.377902 0.525013 0.162912 0.091 Uiso 1 1 calc R U . . .
H6B H 0.464700 0.493417 0.115756 0.091 Uiso 1 1 calc R U . . .
H6C H 0.476843 0.570768 0.132891 0.091 Uiso 1 1 calc R U . . .
C33 C 0.9944(3) 0.7963(2) 0.2587(2) 0.0788(12) Uani 1 1 d . U . . .
H33A H 1.020189 0.755485 0.281561 0.118 Uiso 1 1 calc R U . . .
H33B H 1.068162 0.825425 0.258321 0.118 Uiso 1 1 calc R U . . .
H33C H 0.959758 0.784900 0.216065 0.118 Uiso 1 1 calc R U . . .
C9 C 0.7936(3) 0.64274(18) 0.19159(15) 0.0599(9) Uani 1 1 d D . . . .
H9AA H 0.831094 0.676117 0.222054 0.072 Uiso 0.774(7) 1 calc R U P A 1
H9AB H 0.860999 0.630271 0.166419 0.072 Uiso 0.774(7) 1 calc R U P A 1
H9BC H 0.711922 0.665370 0.178038 0.072 Uiso 0.226(7) 1 calc R U P A 2
H9BD H 0.845203 0.673334 0.220299 0.072 Uiso 0.226(7) 1 calc R U P A 2
C24 C 0.3294(4) 0.80456(18) 0.3979(2) 0.0716(11) Uani 1 1 d . . . . .
H24A H 0.352620 0.810769 0.356235 0.107 Uiso 1 1 calc R U . . .
H24B H 0.296231 0.846414 0.412321 0.107 Uiso 1 1 calc R U . . .
H24C H 0.264296 0.769937 0.396925 0.107 Uiso 1 1 calc R U . . .
C10A C 0.6943(5) 0.6770(3) 0.1500(2) 0.0689(15) Uani 0.774(7) 1 d D . P A 1
H10A H 0.731566 0.714707 0.130321 0.103 Uiso 0.774(7) 1 calc R U P A 1
H10B H 0.628435 0.693185 0.173811 0.103 Uiso 0.774(7) 1 calc R U P A 1
H10C H 0.656522 0.645953 0.118112 0.103 Uiso 0.774(7) 1 calc R U P A 1
C29 C 1.1139(4) 0.6272(3) 0.5259(2) 0.1011(16) Uani 1 1 d . U . . .
H29A H 1.109120 0.579462 0.516790 0.152 Uiso 1 1 calc R U . . .
H29B H 1.138708 0.633752 0.570423 0.152 Uiso 1 1 calc R U . . .
H29C H 1.176937 0.647952 0.503064 0.152 Uiso 1 1 calc R U . . .
C30A C 0.8336(11) 0.6316(13) 0.5514(4) 0.083(4) Uani 0.67(4) 1 d D U P B 1
H30A H 0.759265 0.660851 0.548698 0.124 Uiso 0.67(4) 1 calc R U P B 1
H30B H 0.873064 0.628803 0.594584 0.124 Uiso 0.67(4) 1 calc R U P B 1
H30C H 0.807148 0.587117 0.536560 0.124 Uiso 0.67(4) 1 calc R U P B 1
C32 C 0.9434(4) 0.8604(3) 0.3793(2) 0.1067(17) Uani 1 1 d . U . . .
H32A H 0.884811 0.887609 0.399903 0.160 Uiso 1 1 calc R U . . .
H32B H 1.022647 0.884998 0.377987 0.160 Uiso 1 1 calc R U . . .
H32C H 0.961403 0.818908 0.402331 0.160 Uiso 1 1 calc R U . . .
C34 C 0.843(2) 0.9310(7) 0.2732(13) 0.081(4) Uani 0.45(3) 1 d D U P C 1
H34A H 0.796372 0.932929 0.231455 0.122 Uiso 0.45(3) 1 calc R U P C 1
H34B H 0.925866 0.952779 0.273459 0.122 Uiso 0.45(3) 1 calc R U P C 1
H34C H 0.794844 0.953749 0.302185 0.122 Uiso 0.45(3) 1 calc R U P C 1
C28 C 0.9675(6) 0.7561(3) 0.5291(2) 0.131(2) Uani 1 1 d . U . . .
H28A H 1.030508 0.779133 0.507709 0.197 Uiso 1 1 calc R U . . .
H28B H 0.994613 0.757142 0.573775 0.197 Uiso 1 1 calc R U . . .
H28C H 0.885203 0.778366 0.519775 0.197 Uiso 1 1 calc R U . . .
C34A C 0.8309(17) 0.9172(8) 0.2441(11) 0.081(4) Uani 0.55(3) 1 d D U P C 2
H34D H 0.788926 0.902413 0.203711 0.122 Uiso 0.55(3) 1 calc R U P C 2
H34E H 0.909990 0.940225 0.238842 0.122 Uiso 0.55(3) 1 calc R U P C 2
H34F H 0.774690 0.947586 0.262836 0.122 Uiso 0.55(3) 1 calc R U P C 2
C30 C 0.864(3) 0.597(2) 0.5392(15) 0.097(8) Uani 0.33(4) 1 d D U P B 2
H30D H 0.772698 0.601159 0.526703 0.146 Uiso 0.33(4) 1 calc R U P B 2
H30E H 0.882695 0.599535 0.584332 0.146 Uiso 0.33(4) 1 calc R U P B 2
H30F H 0.892591 0.553246 0.525450 0.146 Uiso 0.33(4) 1 calc R U P B 2
C10 C 0.8579(13) 0.6341(8) 0.1381(6) 0.060(5) Uani 0.226(7) 1 d D U P A 2
H10D H 0.819759 0.596799 0.113382 0.091 Uiso 0.226(7) 1 calc R U P A 2
H10E H 0.947866 0.624783 0.151407 0.091 Uiso 0.226(7) 1 calc R U P A 2
H10F H 0.849889 0.674800 0.113209 0.091 Uiso 0.226(7) 1 calc R U P A 2


_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
Lu1 C1 2.539(2) . ?
Lu1 C23 2.322(3) . ?
Lu1 C31 2.317(3) . ?
Lu1 C27 2.326(2) . ?
Si1 C23 1.833(3) . ?
Si1 C25 1.876(3) . ?
Si1 C26 1.875(3) . ?
Si1 C24 1.877(4) . ?
Si3 C31 1.832(3) . ?
Si3 C33 1.860(4) . ?
Si3 C32 1.860(4) . ?
Si3 C34 1.859(11) . ?
Si3 C34A 1.897(9) . ?
Si2 C27 1.833(3) . ?
Si2 C29 1.860(4) . ?
Si2 C30A 1.867(6) . ?
Si2 C28 1.853(5) . ?
Si2 C30 1.895(14) . ?
N1 C11 1.465(3) . ?
N1 C1 1.296(3) . ?
N1 C4 1.540(3) . ?
C11 C12 1.405(3) . ?
C11 C16 1.403(3) . ?
C1 C2 1.520(3) . ?
C17 H17 0.9800 . ?
C17 C12 1.516(4) . ?
C17 C19 1.525(4) . ?
C17 C18 1.533(4) . ?
C20 H20 0.9800 . ?
C20 C16 1.517(4) . ?
C20 C22 1.532(4) . ?
C20 C21 1.553(4) . ?
C12 C13 1.395(3) . ?
C16 C15 1.389(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C4 C3 1.533(4) . ?
C4 C5 1.525(4) . ?
C4 C6 1.515(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.377(4) . ?
C2 C3 1.534(4) . ?
C2 C7 1.545(4) . ?
C2 C9 1.535(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C14 H14 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C7 1.503(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10A 1.440(6) . ?
C9 C10 1.408(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?

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
C23 Lu1 C1 116.86(9) . . ?
C23 Lu1 C27 108.16(10) . . ?
C31 Lu1 C1 103.89(9) . . ?
C31 Lu1 C23 110.98(9) . . ?
C31 Lu1 C27 111.22(10) . . ?
C27 Lu1 C1 105.60(9) . . ?
C23 Si1 C25 113.54(15) . . ?
C23 Si1 C26 112.10(15) . . ?
C23 Si1 C24 110.27(16) . . ?
C25 Si1 C24 106.8(2) . . ?
C26 Si1 C25 105.77(16) . . ?
C26 Si1 C24 108.03(17) . . ?
C31 Si3 C33 112.13(16) . . ?
C31 Si3 C32 109.66(17) . . ?
C31 Si3 C34 117.4(7) . . ?
C31 Si3 C34A 111.0(6) . . ?
C33 Si3 C34A 102.0(7) . . ?
C32 Si3 C33 106.5(2) . . ?
C32 Si3 C34A 115.3(8) . . ?
C34 Si3 C33 114.0(8) . . ?
C34 Si3 C32 95.1(9) . . ?
C27 Si2 C29 113.31(18) . . ?
C27 Si2 C30A 113.4(3) . . ?
C27 Si2 C28 112.02(18) . . ?
C27 Si2 C30 105.4(9) . . ?
C29 Si2 C30A 109.3(6) . . ?
C29 Si2 C30 92.8(13) . . ?
C28 Si2 C29 106.0(2) . . ?
C28 Si2 C30A 102.0(8) . . ?
C28 Si2 C30 125.9(17) . . ?
C11 N1 C4 121.56(18) . . ?
C1 N1 C11 121.55(19) . . ?
C1 N1 C4 116.88(19) . . ?
C12 C11 N1 119.4(2) . . ?
C16 C11 N1 118.7(2) . . ?
C16 C11 C12 121.9(2) . . ?
N1 C1 Lu1 128.05(16) . . ?
N1 C1 C2 109.1(2) . . ?
C2 C1 Lu1 122.88(16) . . ?
C12 C17 H17 108.0 . . ?
C12 C17 C19 111.4(2) . . ?
C12 C17 C18 111.9(2) . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 109.4(3) . . ?
C18 C17 H17 108.0 . . ?
C16 C20 H20 107.9 . . ?
C16 C20 C22 109.9(2) . . ?
C16 C20 C21 113.0(2) . . ?
C22 C20 H20 107.9 . . ?
C22 C20 C21 109.9(2) . . ?
C21 C20 H20 107.9 . . ?
C11 C12 C17 124.5(2) . . ?
C13 C12 C11 117.1(2) . . ?
C13 C12 C17 118.3(2) . . ?
C11 C16 C20 123.3(2) . . ?
C15 C16 C11 117.8(2) . . ?
C15 C16 C20 118.8(2) . . ?
Lu1 C23 H23A 104.8 . . ?
Lu1 C23 H23B 104.8 . . ?
Si1 C23 Lu1 129.83(14) . . ?
Si1 C23 H23A 104.8 . . ?
Si1 C23 H23B 104.8 . . ?
H23A C23 H23B 105.8 . . ?
C3 C4 N1 100.3(2) . . ?
C5 C4 N1 110.9(2) . . ?
C5 C4 C3 112.8(3) . . ?
C6 C4 N1 110.4(2) . . ?
C6 C4 C3 112.6(3) . . ?
C6 C4 C5 109.5(3) . . ?
Lu1 C31 H31A 105.2 . . ?
Lu1 C31 H31B 105.2 . . ?
Si3 C31 Lu1 128.29(14) . . ?
Si3 C31 H31A 105.2 . . ?
Si3 C31 H31B 105.2 . . ?
H31A C31 H31B 105.9 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C1 C2 C3 105.1(2) . . ?
C1 C2 C7 110.1(2) . . ?
C1 C2 C9 108.2(2) . . ?
C3 C2 C7 113.2(2) . . ?
C3 C2 C9 113.3(3) . . ?
C9 C2 C7 106.9(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(2) . . ?
C14 C13 H13 119.1 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 C2 108.5(2) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
Lu1 C27 H27A 104.3 . . ?
Lu1 C27 H27B 104.3 . . ?
Si2 C27 Lu1 131.77(15) . . ?
Si2 C27 H27A 104.3 . . ?
Si2 C27 H27B 104.3 . . ?
H27A C27 H27B 105.6 . . ?
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 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C7 H7A 108.2 . . ?
C2 C7 H7B 108.2 . . ?
C8 C7 C2 116.3(2) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?
C2 C9 H9AA 106.8 . . ?
C2 C9 H9AB 106.8 . . ?
C2 C9 H9BC 107.8 . . ?
C2 C9 H9BD 107.8 . . ?
H9AA C9 H9AB 106.7 . . ?
H9BC C9 H9BD 107.1 . . ?
C10A C9 C2 122.0(3) . . ?
C10A C9 H9AA 106.8 . . ?
C10A C9 H9AB 106.8 . . ?
C10 C9 C2 118.2(7) . . ?
C10 C9 H9BC 107.8 . . ?
C10 C9 H9BD 107.8 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C10A H10A 109.5 . . ?
C9 C10A H10B 109.5 . . ?
C9 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30A H30A 109.5 . . ?
Si2 C30A H30B 109.5 . . ?
Si2 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C34A H34D 109.5 . . ?
Si3 C34A H34E 109.5 . . ?
Si3 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si2 C30 H30D 109.5 . . ?
Si2 C30 H30E 109.5 . . ?
Si2 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 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
Lu1 C1 C2 C3 178.48(18) . . . . ?
Lu1 C1 C2 C7 56.3(3) . . . . ?
Lu1 C1 C2 C9 -60.1(3) . . . . ?
N1 C11 C12 C17 -2.0(4) . . . . ?
N1 C11 C12 C13 -178.5(2) . . . . ?
N1 C11 C16 C20 3.5(3) . . . . ?
N1 C11 C16 C15 179.3(2) . . . . ?
N1 C1 C2 C3 -2.5(3) . . . . ?
N1 C1 C2 C7 -124.7(2) . . . . ?
N1 C1 C2 C9 118.8(2) . . . . ?
N1 C4 C3 C2 -2.4(3) . . . . ?
C11 N1 C1 Lu1 -1.5(3) . . . . ?
C11 N1 C1 C2 179.6(2) . . . . ?
C11 N1 C4 C3 -177.7(2) . . . . ?
C11 N1 C4 C5 -58.3(3) . . . . ?
C11 N1 C4 C6 63.3(3) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C11 C16 C15 C14 -1.0(4) . . . . ?
C1 N1 C11 C12 90.1(3) . . . . ?
C1 N1 C11 C16 -87.6(3) . . . . ?
C1 N1 C4 C3 0.8(3) . . . . ?
C1 N1 C4 C5 120.3(3) . . . . ?
C1 N1 C4 C6 -118.2(3) . . . . ?
C1 C2 C3 C4 3.1(3) . . . . ?
C1 C2 C7 C8 58.7(3) . . . . ?
C1 C2 C9 C10A -60.1(4) . . . . ?
C1 C2 C9 C10 -164.5(7) . . . . ?
C17 C12 C13 C14 -177.4(3) . . . . ?
C20 C16 C15 C14 175.1(3) . . . . ?
C12 C11 C16 C20 -174.2(2) . . . . ?
C12 C11 C16 C15 1.7(4) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C16 C11 C12 C17 175.6(2) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C16 C15 C14 C13 -0.5(4) . . . . ?
C4 N1 C11 C12 -91.4(3) . . . . ?
C4 N1 C11 C16 90.8(3) . . . . ?
C4 N1 C1 Lu1 179.99(17) . . . . ?
C4 N1 C1 C2 1.1(3) . . . . ?
C19 C17 C12 C11 -109.3(3) . . . . ?
C19 C17 C12 C13 67.2(3) . . . . ?
C22 C20 C16 C11 105.2(3) . . . . ?
C22 C20 C16 C15 -70.6(3) . . . . ?
C18 C17 C12 C11 127.9(3) . . . . ?
C18 C17 C12 C13 -55.7(3) . . . . ?
C21 C20 C16 C11 -131.6(3) . . . . ?
C21 C20 C16 C15 52.5(4) . . . . ?
C3 C2 C7 C8 -58.6(3) . . . . ?
C3 C2 C9 C10A 56.1(4) . . . . ?
C3 C2 C9 C10 -48.3(8) . . . . ?
C5 C4 C3 C2 -120.4(3) . . . . ?
C25 Si1 C23 Lu1 -150.4(2) . . . . ?
C7 C2 C3 C4 123.2(3) . . . . ?
C7 C2 C9 C10A -178.6(3) . . . . ?
C7 C2 C9 C10 77.0(7) . . . . ?
C26 Si1 C23 Lu1 -30.6(2) . . . . ?
C6 C4 C3 C2 115.0(3) . . . . ?
C33 Si3 C31 Lu1 67.4(2) . . . . ?
C9 C2 C3 C4 -114.9(3) . . . . ?
C9 C2 C7 C8 176.0(3) . . . . ?
C24 Si1 C23 Lu1 89.8(2) . . . . ?
C29 Si2 C27 Lu1 173.6(2) . . . . ?
C30A Si2 C27 Lu1 48.3(9) . . . . ?
C32 Si3 C31 Lu1 -50.7(3) . . . . ?
C34 Si3 C31 Lu1 -157.7(10) . . . . ?
C28 Si2 C27 Lu1 -66.5(3) . . . . ?
C34A Si3 C31 Lu1 -179.2(8) . . . . ?
C30 Si2 C27 Lu1 73.6(18) . . . . ?

_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 -0.181 0.000 0.500 250.8 38.9 ?
2 -0.567 0.500 1.000 250.8 38.9 ?
3 0.223 0.649 0.675 13.2 6.6 ?
4 0.223 0.851 0.175 13.2 6.6 ?
5 0.777 0.149 0.825 13.2 6.6 ?
6 0.777 0.351 0.325 13.2 6.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.795
_oxdiff_exptl_absorpt_empirical_full_min 0.714
