# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2296626'
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 N3 O Si Y'
_chemical_formula_sum            'C36 H52 N3 O Si Y'
_chemical_formula_weight         659.80
_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'
O O 0.0106 0.0060 '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      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                   11.0699(9)
_cell_length_b                   11.5878(9)
_cell_length_c                   14.7859(12)
_cell_angle_alpha                87.2450(10)
_cell_angle_beta                 81.8270(10)
_cell_angle_gamma                79.6000(10)
_cell_volume                     1846.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5472
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.639
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1142 before and 0.0478 after correction. The Ratio of minimum to maximum transmission is 0.4859. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21694
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         1.392
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4895
_reflns_number_total             8420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8420
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      0.976
_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)+(0.0640P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C27(H27), C10(H10), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C33(H33A,H33B), C9(H9A,H9B), C11(H11A,H11B),
 C13(H13A,H13B), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C18(H18), C23(H23), C4(H4), C7(H7), C6(H6), C5(H5)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C34(H34A,H34B,
 H34C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C32(H32A,H32B,H32C)
;
_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 0.72706(3) 0.32765(2) 0.21286(2) 0.04998(13) Uani 1 1 d . . . . .
Si1 Si 1.05069(10) 0.22127(10) 0.09784(8) 0.0769(3) Uani 1 1 d . . . . .
O1 O 0.5715(2) 0.24933(18) 0.15746(15) 0.0590(6) Uani 1 1 d . . . . .
N2 N 0.7259(2) 0.2635(2) 0.36331(18) 0.0535(7) Uani 1 1 d . . . . .
N1 N 0.8218(3) 0.4630(2) 0.27314(19) 0.0594(7) Uani 1 1 d . . . . .
N3 N 0.4745(3) 0.5057(2) 0.14226(19) 0.0650(8) Uani 1 1 d . . . . .
C21 C 0.6456(3) 0.1788(3) 0.3792(2) 0.0527(8) Uani 1 1 d . . . . .
C1 C 0.5956(3) 0.5007(3) 0.1632(2) 0.0585(9) Uani 1 1 d . . . . .
C2 C 0.5987(4) 0.6113(3) 0.1938(2) 0.0610(9) Uani 1 1 d . . . . .
C3 C 0.4792(4) 0.6830(3) 0.1941(2) 0.0738(11) Uani 1 1 d . . . . .
C19 C 0.7830(3) 0.2933(3) 0.4307(2) 0.0642(9) Uani 1 1 d . . . . .
C26 C 0.6931(3) 0.0571(3) 0.3657(2) 0.0625(9) Uani 1 1 d . . . . .
C22 C 0.5170(3) 0.2167(3) 0.3989(2) 0.0632(9) Uani 1 1 d . . . . .
C25 C 0.6092(4) -0.0196(3) 0.3719(3) 0.0741(11) Uani 1 1 d . . . . .
H25 H 0.638859 -0.099314 0.363837 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4029(4) 0.6154(3) 0.1609(3) 0.0729(11) Uani 1 1 d . . . . .
C15 C 0.8285(4) 0.5598(3) 0.2063(3) 0.0722(10) Uani 1 1 d . . . . .
H15A H 0.841118 0.529088 0.145177 0.087 Uiso 1 1 calc R U . . .
H15B H 0.899100 0.595881 0.213194 0.087 Uiso 1 1 calc R U . . .
C24 C 0.4850(4) 0.0185(3) 0.3893(3) 0.0815(12) Uani 1 1 d . . . . .
H24 H 0.430947 -0.034717 0.391842 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7112(4) 0.6526(3) 0.2177(3) 0.0745(11) Uani 1 1 d . . . . .
H14A H 0.694675 0.677496 0.280668 0.089 Uiso 1 1 calc R U . . .
H14B H 0.725498 0.720398 0.179331 0.089 Uiso 1 1 calc R U . . .
C16 C 0.8714(3) 0.4626(3) 0.3488(3) 0.0680(10) Uani 1 1 d . . . . .
C27 C 0.4622(4) 0.3452(3) 0.4211(3) 0.0848(13) Uani 1 1 d . . . . .
H27 H 0.528792 0.391010 0.405318 0.102 Uiso 1 1 calc R U . . .
C18 C 0.8549(4) 0.3802(3) 0.4203(3) 0.0723(11) Uani 1 1 d . . . . .
H18 H 0.899529 0.384856 0.468371 0.087 Uiso 1 1 calc R U . . .
C33 C 0.8841(3) 0.2341(4) 0.1004(3) 0.0786(11) Uani 1 1 d . . . . .
H33A H 0.869240 0.154347 0.098122 0.094 Uiso 1 1 calc R U . . .
H33B H 0.865776 0.271582 0.042604 0.094 Uiso 1 1 calc R U . . .
C20 C 0.7674(4) 0.2321(4) 0.5238(3) 0.0925(13) Uani 1 1 d . . . . .
H20A H 0.689400 0.205191 0.533315 0.139 Uiso 1 1 calc R U . . .
H20B H 0.769425 0.286237 0.570502 0.139 Uiso 1 1 calc R U . . .
H20C H 0.833544 0.166401 0.526363 0.139 Uiso 1 1 calc R U . . .
C9 C 0.4269(4) 0.4129(3) 0.1031(3) 0.0772(11) Uani 1 1 d . . . . .
H9A H 0.391148 0.444055 0.048886 0.093 Uiso 1 1 calc R U . . .
H9B H 0.360840 0.389979 0.146761 0.093 Uiso 1 1 calc R U . . .
C23 C 0.4390(4) 0.1358(3) 0.4031(3) 0.0766(11) Uani 1 1 d . . . . .
H23 H 0.353766 0.160902 0.415487 0.092 Uiso 1 1 calc R U . . .
C10 C 0.5204(4) 0.3075(3) 0.0783(3) 0.0737(10) Uani 1 1 d . U . . .
H10 H 0.588002 0.330730 0.035152 0.088 Uiso 1 1 calc R U . . .
C4 C 0.4293(5) 0.7991(4) 0.2177(3) 0.1037(16) Uani 1 1 d . . . . .
H4 H 0.477765 0.846604 0.239295 0.124 Uiso 1 1 calc R U . . .
C11 C 0.4687(4) 0.2126(4) 0.0348(3) 0.0945(14) Uani 1 1 d . U . . .
H11A H 0.379176 0.232398 0.038802 0.113 Uiso 1 1 calc R U . . .
H11B H 0.503679 0.203776 -0.028978 0.113 Uiso 1 1 calc R U . . .
C30 C 0.8304(4) 0.0103(3) 0.3470(3) 0.0882(13) Uani 1 1 d . . . . .
H30 H 0.874279 0.077003 0.343010 0.106 Uiso 1 1 calc R U . . .
C17 C 0.9474(5) 0.5553(4) 0.3643(3) 0.1063(16) Uani 1 1 d . . . . .
H17A H 1.005335 0.563689 0.310613 0.159 Uiso 1 1 calc R U . . .
H17B H 0.991718 0.531602 0.415347 0.159 Uiso 1 1 calc R U . . .
H17C H 0.893145 0.628895 0.376794 0.159 Uiso 1 1 calc R U . . .
C7 C 0.2798(4) 0.6576(4) 0.1498(3) 0.0990(14) Uani 1 1 d . . . . .
H7 H 0.230707 0.611553 0.127202 0.119 Uiso 1 1 calc R U . . .
C31 C 0.8653(5) -0.0541(4) 0.2569(4) 0.1237(19) Uani 1 1 d . . . . .
H31A H 0.822204 -0.119269 0.258983 0.185 Uiso 1 1 calc R U . . .
H31B H 0.953048 -0.082265 0.247272 0.185 Uiso 1 1 calc R U . . .
H31C H 0.842515 -0.001352 0.207588 0.185 Uiso 1 1 calc R U . . .
C34 C 1.0978(4) 0.3655(4) 0.0630(4) 0.129(2) Uani 1 1 d . . . . .
H34A H 1.055395 0.399384 0.013153 0.194 Uiso 1 1 calc R U . . .
H34B H 1.185669 0.353977 0.044160 0.194 Uiso 1 1 calc R U . . .
H34C H 1.076492 0.417305 0.113784 0.194 Uiso 1 1 calc R U . . .
C13 C 0.5564(5) 0.1284(4) 0.1603(3) 0.1111(17) Uani 1 1 d . U . . .
H13A H 0.636270 0.077506 0.159916 0.133 Uiso 1 1 calc R U . . .
H13B H 0.503554 0.111828 0.215772 0.133 Uiso 1 1 calc R U . . .
C28 C 0.3577(5) 0.3973(5) 0.3667(3) 0.132(2) Uani 1 1 d . U . . .
H28A H 0.386863 0.390077 0.302531 0.198 Uiso 1 1 calc R U . . .
H28B H 0.330773 0.478666 0.380776 0.198 Uiso 1 1 calc R U . . .
H28C H 0.289622 0.355951 0.382417 0.198 Uiso 1 1 calc R U . . .
C29 C 0.4191(5) 0.3568(4) 0.5230(3) 0.1236(19) Uani 1 1 d . . . . .
H29A H 0.353660 0.312614 0.540564 0.185 Uiso 1 1 calc R U . . .
H29B H 0.389183 0.437903 0.536762 0.185 Uiso 1 1 calc R U . . .
H29C H 0.487234 0.327128 0.556104 0.185 Uiso 1 1 calc R U . . .
C6 C 0.2353(6) 0.7737(6) 0.1748(4) 0.139(2) Uani 1 1 d . . . . .
H6 H 0.153766 0.806544 0.168542 0.167 Uiso 1 1 calc R U . . .
C35 C 1.1443(4) 0.1071(5) 0.0189(4) 0.132(2) Uani 1 1 d . . . . .
H35A H 1.115914 0.033775 0.032385 0.198 Uiso 1 1 calc R U . . .
H35B H 1.230064 0.097807 0.026929 0.198 Uiso 1 1 calc R U . . .
H35C H 1.134888 0.130952 -0.043159 0.198 Uiso 1 1 calc R U . . .
C5 C 0.3087(7) 0.8412(5) 0.2085(4) 0.141(3) Uani 1 1 d . . . . .
H5 H 0.274645 0.917715 0.225382 0.170 Uiso 1 1 calc R U . . .
C12 C 0.5039(7) 0.1084(5) 0.0855(4) 0.146(2) Uani 1 1 d . U . . .
H12A H 0.431454 0.072813 0.105357 0.176 Uiso 1 1 calc R U . . .
H12B H 0.562622 0.053480 0.046436 0.176 Uiso 1 1 calc R U . . .
C36 C 1.0968(4) 0.1830(4) 0.2141(3) 0.1156(17) Uani 1 1 d . . . . .
H36A H 1.048658 0.238209 0.257350 0.173 Uiso 1 1 calc R U . . .
H36B H 1.183241 0.185685 0.212690 0.173 Uiso 1 1 calc R U . . .
H36C H 1.082212 0.105378 0.231961 0.173 Uiso 1 1 calc R U . . .
C32 C 0.8732(5) -0.0723(5) 0.4262(5) 0.156(3) Uani 1 1 d . . . . .
H32A H 0.840760 -0.035530 0.483563 0.235 Uiso 1 1 calc R U . . .
H32B H 0.962134 -0.087740 0.419962 0.235 Uiso 1 1 calc R U . . .
H32C H 0.843295 -0.144792 0.424331 0.235 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
Y1 O1 2.344(2) . ?
Y1 N2 2.310(3) . ?
Y1 N1 2.313(2) . ?
Y1 C1 2.405(3) . ?
Y1 C33 2.374(3) . ?
Si1 C33 1.818(4) . ?
Si1 C34 1.867(5) . ?
Si1 C35 1.870(4) . ?
Si1 C36 1.873(5) . ?
O1 C10 1.456(4) . ?
O1 C13 1.439(4) . ?
N2 C21 1.430(4) . ?
N2 C19 1.342(4) . ?
N1 C15 1.463(4) . ?
N1 C16 1.314(4) . ?
N3 C1 1.409(4) . ?
N3 C8 1.388(4) . ?
N3 C9 1.456(4) . ?
C21 C26 1.426(4) . ?
C21 C22 1.405(5) . ?
C1 C2 1.387(4) . ?
C2 C3 1.429(5) . ?
C2 C14 1.504(5) . ?
C3 C8 1.400(5) . ?
C3 C4 1.400(5) . ?
C19 C18 1.383(5) . ?
C19 C20 1.520(5) . ?
C26 C25 1.388(5) . ?
C26 C30 1.508(5) . ?
C22 C27 1.535(5) . ?
C22 C23 1.378(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.357(5) . ?
C8 C7 1.392(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.523(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C18 1.405(5) . ?
C16 C17 1.523(5) . ?
C27 H27 0.9800 . ?
C27 C28 1.521(6) . ?
C27 C29 1.520(6) . ?
C18 H18 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.476(5) . ?
C23 H23 0.9300 . ?
C10 H10 0.9800 . ?
C10 C11 1.532(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.414(6) . ?
C30 H30 0.9800 . ?
C30 C31 1.526(6) . ?
C30 C32 1.550(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.395(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.367(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.378(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C5 H5 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O1 Y1 C1 77.68(10) . . ?
O1 Y1 C33 92.82(10) . . ?
N2 Y1 O1 106.12(8) . . ?
N2 Y1 N1 77.84(9) . . ?
N2 Y1 C1 124.31(10) . . ?
N2 Y1 C33 118.91(12) . . ?
N1 Y1 O1 158.94(9) . . ?
N1 Y1 C1 83.08(10) . . ?
N1 Y1 C33 103.41(11) . . ?
C33 Y1 C1 116.28(13) . . ?
C33 Si1 C34 109.6(2) . . ?
C33 Si1 C35 113.96(19) . . ?
C33 Si1 C36 111.0(2) . . ?
C34 Si1 C35 108.5(3) . . ?
C34 Si1 C36 106.8(3) . . ?
C35 Si1 C36 106.8(2) . . ?
C10 O1 Y1 117.64(19) . . ?
C13 O1 Y1 127.5(2) . . ?
C13 O1 C10 108.7(3) . . ?
C21 N2 Y1 107.44(19) . . ?
C19 N2 Y1 131.8(2) . . ?
C19 N2 C21 120.8(3) . . ?
C15 N1 Y1 107.6(2) . . ?
C16 N1 Y1 132.2(2) . . ?
C16 N1 C15 120.1(3) . . ?
C1 N3 C9 126.7(3) . . ?
C8 N3 C1 110.9(3) . . ?
C8 N3 C9 122.3(3) . . ?
C26 C21 N2 120.6(3) . . ?
C22 C21 N2 119.6(3) . . ?
C22 C21 C26 119.4(3) . . ?
N3 C1 Y1 125.5(2) . . ?
C2 C1 Y1 122.0(2) . . ?
C2 C1 N3 105.6(3) . . ?
C1 C2 C3 109.3(3) . . ?
C1 C2 C14 125.8(3) . . ?
C3 C2 C14 124.9(3) . . ?
C8 C3 C2 107.4(3) . . ?
C8 C3 C4 118.5(4) . . ?
C4 C3 C2 134.1(4) . . ?
N2 C19 C18 122.9(3) . . ?
N2 C19 C20 119.8(3) . . ?
C18 C19 C20 117.3(3) . . ?
C21 C26 C30 122.0(3) . . ?
C25 C26 C21 118.1(3) . . ?
C25 C26 C30 119.9(3) . . ?
C21 C22 C27 121.3(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 C27 119.3(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.8(3) . . ?
C24 C25 H25 119.1 . . ?
N3 C8 C3 106.8(3) . . ?
N3 C8 C7 129.7(4) . . ?
C7 C8 C3 123.5(4) . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
N1 C15 C14 112.1(3) . . ?
H15A C15 H15B 107.9 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C2 C14 C15 113.8(3) . . ?
C2 C14 H14A 108.8 . . ?
C2 C14 H14B 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N1 C16 C18 122.6(3) . . ?
N1 C16 C17 120.9(3) . . ?
C18 C16 C17 116.4(3) . . ?
C22 C27 H27 107.5 . . ?
C28 C27 C22 113.4(4) . . ?
C28 C27 H27 107.5 . . ?
C29 C27 C22 110.0(3) . . ?
C29 C27 H27 107.5 . . ?
C29 C27 C28 110.6(4) . . ?
C19 C18 C16 130.3(3) . . ?
C19 C18 H18 114.8 . . ?
C16 C18 H18 114.8 . . ?
Y1 C33 H33A 105.6 . . ?
Y1 C33 H33B 105.6 . . ?
Si1 C33 Y1 126.86(19) . . ?
Si1 C33 H33A 105.6 . . ?
Si1 C33 H33B 105.6 . . ?
H33A C33 H33B 106.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C9 H9A 108.6 . . ?
N3 C9 H9B 108.6 . . ?
N3 C9 C10 114.5(3) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
O1 C10 C9 112.3(3) . . ?
O1 C10 H10 108.7 . . ?
O1 C10 C11 104.7(3) . . ?
C9 C10 H10 108.7 . . ?
C9 C10 C11 113.5(3) . . ?
C11 C10 H10 108.7 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C10 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 C10 105.3(3) . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C26 C30 H30 108.1 . . ?
C26 C30 C31 111.9(4) . . ?
C26 C30 C32 110.6(4) . . ?
C31 C30 H30 108.1 . . ?
C31 C30 C32 109.8(4) . . ?
C32 C30 H30 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C7 H7 122.3 . . ?
C8 C7 C6 115.3(5) . . ?
C6 C7 H7 122.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C13 H13A 110.0 . . ?
O1 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C12 C13 O1 108.6(4) . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 122.0(5) . . ?
C5 C6 H6 119.0 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 C11 112.3(4) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 O1 C10 C9 -80.3(3) . . . . ?
Y1 O1 C10 C11 156.2(3) . . . . ?
Y1 O1 C13 C12 -148.6(4) . . . . ?
Y1 N2 C21 C26 91.1(3) . . . . ?
Y1 N2 C21 C22 -82.2(3) . . . . ?
Y1 N2 C19 C18 3.3(5) . . . . ?
Y1 N2 C19 C20 -178.1(2) . . . . ?
Y1 N1 C15 C14 86.9(3) . . . . ?
Y1 N1 C16 C18 -12.3(5) . . . . ?
Y1 N1 C16 C17 169.6(3) . . . . ?
Y1 C1 C2 C3 -150.6(2) . . . . ?
Y1 C1 C2 C14 32.8(5) . . . . ?
O1 C10 C11 C12 -5.4(5) . . . . ?
O1 C13 C12 C11 -6.4(8) . . . . ?
N2 C21 C26 C25 -172.7(3) . . . . ?
N2 C21 C26 C30 8.4(5) . . . . ?
N2 C21 C22 C27 -11.3(5) . . . . ?
N2 C21 C22 C23 172.1(3) . . . . ?
N2 C19 C18 C16 9.2(6) . . . . ?
N1 C15 C14 C2 -68.1(4) . . . . ?
N1 C16 C18 C19 -4.7(7) . . . . ?
N3 C1 C2 C3 1.7(4) . . . . ?
N3 C1 C2 C14 -175.0(3) . . . . ?
N3 C8 C7 C6 -179.6(4) . . . . ?
N3 C9 C10 O1 63.1(4) . . . . ?
N3 C9 C10 C11 -178.4(3) . . . . ?
C21 N2 C19 C18 -175.6(3) . . . . ?
C21 N2 C19 C20 3.0(5) . . . . ?
C21 C26 C25 C24 0.6(6) . . . . ?
C21 C26 C30 C31 -122.0(4) . . . . ?
C21 C26 C30 C32 115.2(4) . . . . ?
C21 C22 C27 C28 130.8(4) . . . . ?
C21 C22 C27 C29 -104.7(4) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C1 N3 C8 C3 0.3(4) . . . . ?
C1 N3 C8 C7 179.6(4) . . . . ?
C1 N3 C9 C10 -4.4(5) . . . . ?
C1 C2 C3 C8 -1.5(4) . . . . ?
C1 C2 C3 C4 -180.0(4) . . . . ?
C1 C2 C14 C15 -0.4(5) . . . . ?
C2 C3 C8 N3 0.7(4) . . . . ?
C2 C3 C8 C7 -178.6(4) . . . . ?
C2 C3 C4 C5 179.1(5) . . . . ?
C3 C2 C14 C15 -176.6(3) . . . . ?
C3 C8 C7 C6 -0.4(6) . . . . ?
C3 C4 C5 C6 -1.5(9) . . . . ?
C19 N2 C21 C26 -89.8(4) . . . . ?
C19 N2 C21 C22 96.9(4) . . . . ?
C26 C21 C22 C27 175.3(3) . . . . ?
C26 C21 C22 C23 -1.3(5) . . . . ?
C26 C25 C24 C23 -1.2(6) . . . . ?
C22 C21 C26 C25 0.6(5) . . . . ?
C22 C21 C26 C30 -178.2(3) . . . . ?
C25 C26 C30 C31 59.1(5) . . . . ?
C25 C26 C30 C32 -63.7(5) . . . . ?
C25 C24 C23 C22 0.5(6) . . . . ?
C8 N3 C1 Y1 149.7(2) . . . . ?
C8 N3 C1 C2 -1.2(4) . . . . ?
C8 N3 C9 C10 173.3(3) . . . . ?
C8 C3 C4 C5 0.8(6) . . . . ?
C8 C7 C6 C5 -0.2(8) . . . . ?
C15 N1 C16 C18 172.0(3) . . . . ?
C15 N1 C16 C17 -6.2(5) . . . . ?
C14 C2 C3 C8 175.2(3) . . . . ?
C14 C2 C3 C4 -3.3(7) . . . . ?
C16 N1 C15 C14 -96.4(4) . . . . ?
C27 C22 C23 C24 -176.0(4) . . . . ?
C20 C19 C18 C16 -169.5(4) . . . . ?
C9 N3 C1 Y1 -32.4(5) . . . . ?
C9 N3 C1 C2 176.7(3) . . . . ?
C9 N3 C8 C3 -177.7(3) . . . . ?
C9 N3 C8 C7 1.6(6) . . . . ?
C9 C10 C11 C12 -128.1(5) . . . . ?
C23 C22 C27 C28 -52.6(5) . . . . ?
C23 C22 C27 C29 71.9(5) . . . . ?
C10 O1 C13 C12 2.5(6) . . . . ?
C10 C11 C12 C13 7.4(7) . . . . ?
C4 C3 C8 N3 179.5(3) . . . . ?
C4 C3 C8 C7 0.1(6) . . . . ?
C30 C26 C25 C24 179.5(4) . . . . ?
C17 C16 C18 C19 173.6(4) . . . . ?
C7 C6 C5 C4 1.2(10) . . . . ?
C34 Si1 C33 Y1 -74.8(3) . . . . ?
C13 O1 C10 C9 125.4(4) . . . . ?
C13 O1 C10 C11 1.9(4) . . . . ?
C35 Si1 C33 Y1 163.4(3) . . . . ?
C36 Si1 C33 Y1 42.9(3) . . . . ?

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

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2296627'
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 Gd N3 O Si'
_chemical_formula_sum            'C36 H52 Gd N3 O Si'
_chemical_formula_weight         728.14
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   12.8562(12)
_cell_length_b                   20.653(2)
_cell_length_c                   14.1698(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.4440(10)
_cell_angle_gamma                90
_cell_volume                     3755.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      24.661
_cell_measurement_theta_min      2.206
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.6246.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.703
_diffrn_reflns_theta_min         1.745
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6008
_reflns_number_total             8723
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.017
_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)+(0.0342P)²+1.9317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10), C27(H27), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C33(H33A,H33B), C15(H15A,H15B), C9(H9A,H9B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C4(H4), C5(H5), C7(H7), C6(H6), C23(H23), C25(H25), C24(H24)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C35(H35A,H35B,
 H35C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C)
;
_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
Gd1 Gd 0.36070(2) 0.65801(2) 0.67004(2) 0.04823(7) Uani 1 1 d . . . . .
Si1 Si 0.35235(13) 0.60442(7) 0.92485(9) 0.0858(4) Uani 1 1 d . . . . .
O1 O 0.5222(2) 0.66248(13) 0.5918(2) 0.0665(7) Uani 1 1 d . . . . .
N3 N 0.3919(2) 0.57686(16) 0.4555(2) 0.0618(8) Uani 1 1 d . . . . .
N1 N 0.1804(2) 0.64167(16) 0.6798(2) 0.0563(8) Uani 1 1 d . . . . .
N2 N 0.2935(2) 0.76278(15) 0.6781(2) 0.0550(8) Uani 1 1 d . . . . .
C16 C 0.1020(3) 0.6815(2) 0.6942(3) 0.0651(11) Uani 1 1 d . . . . .
C17 C 0.1119(3) 0.7484(2) 0.7040(3) 0.0697(12) Uani 1 1 d . . . . .
H17 H 0.051966 0.770151 0.719557 0.084 Uiso 1 1 calc R U . . .
C3 C 0.2340(3) 0.53752(18) 0.4093(3) 0.0588(10) Uani 1 1 d . . . . .
C8 C 0.3351(3) 0.54935(18) 0.3804(3) 0.0614(10) Uani 1 1 d . . . . .
C2 C 0.2330(3) 0.55987(18) 0.5049(3) 0.0570(10) Uani 1 1 d . . . . .
C14 C 0.1399(3) 0.5539(2) 0.5636(3) 0.0700(12) Uani 1 1 d . . . . .
H14A H 0.115195 0.509567 0.560640 0.084 Uiso 1 1 calc R U . . .
H14B H 0.084537 0.581314 0.536430 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3762(3) 0.80603(19) 0.6553(3) 0.0621(11) Uani 1 1 d . . . . .
C33 C 0.4221(4) 0.6070(2) 0.8160(3) 0.0811(13) Uani 1 1 d . . . . .
H33A H 0.436131 0.562291 0.800208 0.097 Uiso 1 1 calc R U . . .
H33B H 0.489177 0.626572 0.833194 0.097 Uiso 1 1 calc R U . . .
C1 C 0.3293(3) 0.58463(19) 0.5339(3) 0.0591(10) Uani 1 1 d . . . . .
C4 C 0.1611(4) 0.5084(2) 0.3451(3) 0.0753(13) Uani 1 1 d . . . . .
H4 H 0.093612 0.500296 0.362236 0.090 Uiso 1 1 calc R U . . .
C20 C 0.1833(4) 0.8601(2) 0.6991(4) 0.0900(15) Uani 1 1 d . . . . .
H20A H 0.234905 0.878388 0.743103 0.135 Uiso 1 1 calc R U . . .
H20B H 0.115093 0.868943 0.719951 0.135 Uiso 1 1 calc R U . . .
H20C H 0.189936 0.878838 0.637789 0.135 Uiso 1 1 calc R U . . .
C22 C 0.4522(4) 0.8249(2) 0.7247(4) 0.0802(14) Uani 1 1 d . . . . .
C18 C 0.1993(3) 0.7873(2) 0.6936(3) 0.0618(10) Uani 1 1 d . . . . .
C15 C 0.1614(3) 0.5725(2) 0.6663(3) 0.0668(11) Uani 1 1 d . . . . .
H15A H 0.102382 0.559916 0.701648 0.080 Uiso 1 1 calc R U . . .
H15B H 0.221766 0.548645 0.691717 0.080 Uiso 1 1 calc R U . . .
C19 C -0.0077(4) 0.6549(3) 0.7030(4) 0.1015(19) Uani 1 1 d . . . . .
H19A H -0.027469 0.629334 0.648270 0.152 Uiso 1 1 calc R U . . .
H19B H -0.055714 0.690176 0.707733 0.152 Uiso 1 1 calc R U . . .
H19C H -0.008931 0.628399 0.758625 0.152 Uiso 1 1 calc R U . . .
C5 C 0.1905(5) 0.4919(2) 0.2568(4) 0.0908(15) Uani 1 1 d . . . . .
H5 H 0.142318 0.472076 0.214516 0.109 Uiso 1 1 calc R U . . .
C10 C 0.5585(3) 0.6077(2) 0.5385(4) 0.0818(14) Uani 1 1 d . . . . .
H10 H 0.555003 0.568725 0.577504 0.098 Uiso 1 1 calc R U . . .
C26 C 0.3839(4) 0.8243(2) 0.5600(4) 0.0769(13) Uani 1 1 d . . . . .
C27 C 0.3037(4) 0.8039(2) 0.4830(3) 0.0855(14) Uani 1 1 d . . . . .
H27 H 0.245947 0.783555 0.513980 0.103 Uiso 1 1 calc R U . . .
C7 C 0.3639(4) 0.5330(2) 0.2892(3) 0.0829(14) Uani 1 1 d . . . . .
H7 H 0.430450 0.541391 0.269952 0.099 Uiso 1 1 calc R U . . .
C9 C 0.4989(4) 0.5965(3) 0.4490(3) 0.0849(15) Uani 1 1 d . . . . .
H9A H 0.499833 0.635952 0.411984 0.102 Uiso 1 1 calc R U . . .
H9B H 0.534351 0.563371 0.414462 0.102 Uiso 1 1 calc R U . . .
C6 C 0.2888(5) 0.5037(2) 0.2292(3) 0.0946(16) Uani 1 1 d . . . . .
H6 H 0.305713 0.491910 0.168717 0.114 Uiso 1 1 calc R U . . .
C11 C 0.6737(4) 0.6235(3) 0.5255(5) 0.1071(19) Uani 1 1 d . . . . .
H11A H 0.715922 0.584633 0.530744 0.129 Uiso 1 1 calc R U . . .
H11B H 0.681972 0.643092 0.464165 0.129 Uiso 1 1 calc R U . . .
C30 C 0.4451(4) 0.8078(3) 0.8285(4) 0.0985(17) Uani 1 1 d . . . . .
H30 H 0.392467 0.773748 0.832795 0.118 Uiso 1 1 calc R U . . .
C23 C 0.5338(5) 0.8643(3) 0.6983(5) 0.110(2) Uani 1 1 d . . . . .
H23 H 0.583529 0.878694 0.743939 0.132 Uiso 1 1 calc R U . . .
C25 C 0.4692(5) 0.8622(3) 0.5389(4) 0.1065(19) Uani 1 1 d . . . . .
H25 H 0.476344 0.874207 0.476349 0.128 Uiso 1 1 calc R U . . .
C31 C 0.4097(5) 0.8663(4) 0.8840(4) 0.135(2) Uani 1 1 d . . . . .
H31A H 0.461704 0.899632 0.883312 0.202 Uiso 1 1 calc R U . . .
H31B H 0.399903 0.853779 0.948067 0.202 Uiso 1 1 calc R U . . .
H31C H 0.345158 0.882363 0.855383 0.202 Uiso 1 1 calc R U . . .
C35 C 0.2713(6) 0.6793(3) 0.9391(5) 0.137(3) Uani 1 1 d . . . . .
H35A H 0.316166 0.715260 0.955704 0.206 Uiso 1 1 calc R U . . .
H35B H 0.224186 0.672451 0.988206 0.206 Uiso 1 1 calc R U . . .
H35C H 0.232303 0.688510 0.880768 0.206 Uiso 1 1 calc R U . . .
C29 C 0.3455(5) 0.7545(3) 0.4164(4) 0.118(2) Uani 1 1 d . . . . .
H29A H 0.406723 0.771398 0.389503 0.177 Uiso 1 1 calc R U . . .
H29B H 0.293498 0.745270 0.366761 0.177 Uiso 1 1 calc R U . . .
H29C H 0.362930 0.715478 0.450547 0.177 Uiso 1 1 calc R U . . .
C32 C 0.5463(6) 0.7833(3) 0.8772(5) 0.149(3) Uani 1 1 d . . . . .
H32A H 0.569753 0.745837 0.844474 0.223 Uiso 1 1 calc R U . . .
H32B H 0.534726 0.771988 0.941463 0.223 Uiso 1 1 calc R U . . .
H32C H 0.598302 0.816629 0.876438 0.223 Uiso 1 1 calc R U . . .
C28 C 0.2583(6) 0.8625(3) 0.4262(5) 0.145(3) Uani 1 1 d . . . . .
H28A H 0.222482 0.890519 0.467504 0.217 Uiso 1 1 calc R U . . .
H28B H 0.210430 0.847442 0.376411 0.217 Uiso 1 1 calc R U . . .
H28C H 0.313924 0.885965 0.399429 0.217 Uiso 1 1 calc R U . . .
C12 C 0.7035(4) 0.6688(3) 0.6011(5) 0.117(2) Uani 1 1 d . . . . .
H12A H 0.726932 0.645992 0.658363 0.141 Uiso 1 1 calc R U . . .
H12B H 0.758415 0.697506 0.582777 0.141 Uiso 1 1 calc R U . . .
C24 C 0.5415(5) 0.8821(3) 0.6050(5) 0.124(2) Uani 1 1 d . . . . .
H24 H 0.596650 0.907913 0.587995 0.148 Uiso 1 1 calc R U . . .
C13 C 0.6089(4) 0.7042(3) 0.6145(5) 0.137(2) Uani 1 1 d . U . . .
H13A H 0.607679 0.718566 0.679577 0.165 Uiso 1 1 calc R U . . .
H13B H 0.605179 0.741992 0.573827 0.165 Uiso 1 1 calc R U . . .
C34 C 0.2606(5) 0.5359(3) 0.9240(4) 0.129(2) Uani 1 1 d . . . . .
H34A H 0.204414 0.543541 0.877618 0.194 Uiso 1 1 calc R U . . .
H34B H 0.233271 0.531653 0.985289 0.194 Uiso 1 1 calc R U . . .
H34C H 0.296259 0.496799 0.908691 0.194 Uiso 1 1 calc R U . . .
C36 C 0.4399(6) 0.6000(5) 1.0342(4) 0.184(4) Uani 1 1 d . . . . .
H36A H 0.470587 0.557700 1.039372 0.276 Uiso 1 1 calc R U . . .
H36B H 0.400363 0.608177 1.088290 0.276 Uiso 1 1 calc R U . . .
H36C H 0.493922 0.631926 1.031243 0.276 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
Gd1 O1 2.414(3) . ?
Gd1 N1 2.354(3) . ?
Gd1 N2 2.335(3) . ?
Gd1 C33 2.411(4) . ?
Gd1 C1 2.467(4) . ?
Si1 C33 1.831(4) . ?
Si1 C35 1.883(6) . ?
Si1 C34 1.842(6) . ?
Si1 C36 1.862(6) . ?
O1 C10 1.452(5) . ?
O1 C13 1.429(6) . ?
N3 C8 1.377(5) . ?
N3 C1 1.420(4) . ?
N3 C9 1.443(5) . ?
N1 C16 1.327(5) . ?
N1 C15 1.460(5) . ?
N2 C21 1.440(5) . ?
N2 C18 1.343(5) . ?
C16 C17 1.393(6) . ?
C16 C19 1.525(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(6) . ?
C3 C8 1.408(5) . ?
C3 C2 1.431(5) . ?
C3 C4 1.402(5) . ?
C8 C7 1.406(5) . ?
C2 C14 1.504(5) . ?
C2 C1 1.379(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.514(5) . ?
C21 C22 1.400(6) . ?
C21 C26 1.410(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C18 1.519(6) . ?
C22 C30 1.522(7) . ?
C22 C23 1.397(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.367(7) . ?
C10 H10 0.9800 . ?
C10 C9 1.460(6) . ?
C10 C11 1.538(6) . ?
C26 C27 1.515(7) . ?
C26 C25 1.395(7) . ?
C27 H27 0.9800 . ?
C27 C29 1.511(7) . ?
C27 C28 1.548(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 H6 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.456(8) . ?
C30 H30 0.9800 . ?
C30 C31 1.526(8) . ?
C30 C32 1.522(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.345(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.441(8) . ?
C24 H24 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
O1 Gd1 C1 76.67(11) . . ?
N1 Gd1 O1 155.45(10) . . ?
N1 Gd1 C33 99.18(14) . . ?
N1 Gd1 C1 80.93(11) . . ?
N2 Gd1 O1 108.54(10) . . ?
N2 Gd1 N1 76.20(11) . . ?
N2 Gd1 C33 117.77(14) . . ?
N2 Gd1 C1 124.31(12) . . ?
C33 Gd1 O1 99.46(13) . . ?
C33 Gd1 C1 115.60(16) . . ?
C33 Si1 C35 111.6(2) . . ?
C33 Si1 C34 111.3(3) . . ?
C33 Si1 C36 113.6(3) . . ?
C34 Si1 C35 105.9(3) . . ?
C34 Si1 C36 108.8(3) . . ?
C36 Si1 C35 105.2(4) . . ?
C10 O1 Gd1 121.4(2) . . ?
C13 O1 Gd1 126.9(3) . . ?
C13 O1 C10 108.4(3) . . ?
C8 N3 C1 110.7(3) . . ?
C8 N3 C9 122.0(3) . . ?
C1 N3 C9 127.3(3) . . ?
C16 N1 Gd1 132.9(3) . . ?
C16 N1 C15 120.3(3) . . ?
C15 N1 Gd1 106.9(2) . . ?
C21 N2 Gd1 106.5(2) . . ?
C18 N2 Gd1 134.2(3) . . ?
C18 N2 C21 119.2(3) . . ?
N1 C16 C17 124.3(4) . . ?
N1 C16 C19 120.3(4) . . ?
C17 C16 C19 115.4(4) . . ?
C16 C17 H17 115.5 . . ?
C16 C17 C18 129.0(4) . . ?
C18 C17 H17 115.5 . . ?
C8 C3 C2 106.3(3) . . ?
C4 C3 C8 118.6(4) . . ?
C4 C3 C2 135.1(4) . . ?
N3 C8 C3 107.5(3) . . ?
N3 C8 C7 130.8(4) . . ?
C7 C8 C3 121.6(4) . . ?
C3 C2 C14 123.4(3) . . ?
C1 C2 C3 110.0(3) . . ?
C1 C2 C14 126.5(3) . . ?
C2 C14 H14A 108.8 . . ?
C2 C14 H14B 108.8 . . ?
C2 C14 C15 113.9(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C22 C21 N2 120.6(4) . . ?
C22 C21 C26 120.8(4) . . ?
C26 C21 N2 118.4(4) . . ?
Gd1 C33 H33A 105.9 . . ?
Gd1 C33 H33B 105.9 . . ?
Si1 C33 Gd1 125.7(2) . . ?
Si1 C33 H33A 105.9 . . ?
Si1 C33 H33B 105.9 . . ?
H33A C33 H33B 106.2 . . ?
N3 C1 Gd1 127.4(3) . . ?
C2 C1 Gd1 124.3(3) . . ?
C2 C1 N3 105.4(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
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 . . ?
C21 C22 C30 122.3(4) . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 C30 119.0(5) . . ?
N2 C18 C17 122.6(4) . . ?
N2 C18 C20 120.5(4) . . ?
C17 C18 C20 116.9(4) . . ?
N1 C15 C14 113.2(3) . . ?
N1 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
O1 C10 H10 108.6 . . ?
O1 C10 C9 114.1(4) . . ?
O1 C10 C11 103.8(4) . . ?
C9 C10 H10 108.6 . . ?
C9 C10 C11 112.9(4) . . ?
C11 C10 H10 108.6 . . ?
C21 C26 C27 122.1(4) . . ?
C25 C26 C21 117.2(5) . . ?
C25 C26 C27 120.7(5) . . ?
C26 C27 H27 107.3 . . ?
C26 C27 C28 112.1(5) . . ?
C29 C27 C26 112.6(5) . . ?
C29 C27 H27 107.3 . . ?
C29 C27 C28 109.9(5) . . ?
C28 C27 H27 107.3 . . ?
C8 C7 H7 121.4 . . ?
C6 C7 C8 117.1(5) . . ?
C6 C7 H7 121.4 . . ?
N3 C9 C10 116.2(4) . . ?
N3 C9 H9A 108.2 . . ?
N3 C9 H9B 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C5 C6 C7 121.7(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C10 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 C10 105.1(4) . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C22 C30 H30 108.0 . . ?
C22 C30 C31 110.5(5) . . ?
C22 C30 C32 114.6(5) . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C31 107.7(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C26 C25 H25 118.6 . . ?
C24 C25 C26 122.8(5) . . ?
C24 C25 H25 118.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C12 H12A 111.0 . . ?
C11 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C13 C12 C11 103.6(5) . . ?
C13 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
O1 C13 C12 108.5(5) . . ?
O1 C13 H13A 110.0 . . ?
O1 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Gd1 O1 C10 C9 72.0(5) . . . . ?
Gd1 O1 C10 C11 -164.8(3) . . . . ?
Gd1 O1 C13 C12 143.1(4) . . . . ?
Gd1 N1 C16 C17 2.8(6) . . . . ?
Gd1 N1 C16 C19 -176.1(3) . . . . ?
Gd1 N1 C15 C14 -89.3(3) . . . . ?
Gd1 N2 C21 C22 -83.3(4) . . . . ?
Gd1 N2 C21 C26 91.3(4) . . . . ?
Gd1 N2 C18 C17 -4.1(6) . . . . ?
Gd1 N2 C18 C20 176.8(3) . . . . ?
O1 C10 C9 N3 -66.0(6) . . . . ?
O1 C10 C11 C12 22.4(6) . . . . ?
N3 C8 C7 C6 178.2(4) . . . . ?
N1 C16 C17 C18 5.7(7) . . . . ?
N2 C21 C22 C30 -7.3(7) . . . . ?
N2 C21 C22 C23 176.8(5) . . . . ?
N2 C21 C26 C27 4.7(6) . . . . ?
N2 C21 C26 C25 -175.3(4) . . . . ?
C16 N1 C15 C14 90.7(4) . . . . ?
C16 C17 C18 N2 -5.0(7) . . . . ?
C16 C17 C18 C20 174.1(4) . . . . ?
C3 C8 C7 C6 -0.9(6) . . . . ?
C3 C2 C14 C15 172.1(4) . . . . ?
C3 C2 C1 Gd1 161.1(3) . . . . ?
C3 C2 C1 N3 -0.7(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C8 N3 C1 Gd1 -159.9(3) . . . . ?
C8 N3 C1 C2 1.1(5) . . . . ?
C8 N3 C9 C10 -163.4(4) . . . . ?
C8 C3 C2 C14 -177.8(4) . . . . ?
C8 C3 C2 C1 0.1(5) . . . . ?
C8 C3 C4 C5 0.5(6) . . . . ?
C8 C7 C6 C5 0.7(8) . . . . ?
C2 C3 C8 N3 0.6(4) . . . . ?
C2 C3 C8 C7 179.8(4) . . . . ?
C2 C3 C4 C5 -178.9(4) . . . . ?
C2 C14 C15 N1 69.2(5) . . . . ?
C14 C2 C1 Gd1 -21.2(6) . . . . ?
C14 C2 C1 N3 177.1(4) . . . . ?
C21 N2 C18 C17 171.5(4) . . . . ?
C21 N2 C18 C20 -7.5(5) . . . . ?
C21 C22 C30 C31 -103.0(5) . . . . ?
C21 C22 C30 C32 135.2(5) . . . . ?
C21 C22 C23 C24 -2.5(9) . . . . ?
C21 C26 C27 C29 -109.5(5) . . . . ?
C21 C26 C27 C28 125.9(5) . . . . ?
C21 C26 C25 C24 -1.0(9) . . . . ?
C1 N3 C8 C3 -1.0(4) . . . . ?
C1 N3 C8 C7 179.8(4) . . . . ?
C1 N3 C9 C10 19.4(7) . . . . ?
C1 C2 C14 C15 -5.4(6) . . . . ?
C4 C3 C8 N3 -179.0(4) . . . . ?
C4 C3 C8 C7 0.3(6) . . . . ?
C4 C3 C2 C14 1.6(7) . . . . ?
C4 C3 C2 C1 179.5(4) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C22 C21 C26 C27 179.2(4) . . . . ?
C22 C21 C26 C25 -0.7(7) . . . . ?
C22 C23 C24 C25 0.8(11) . . . . ?
C18 N2 C21 C22 99.9(5) . . . . ?
C18 N2 C21 C26 -85.5(5) . . . . ?
C15 N1 C16 C17 -177.2(4) . . . . ?
C15 N1 C16 C19 3.9(6) . . . . ?
C19 C16 C17 C18 -175.4(5) . . . . ?
C10 O1 C13 C12 -16.4(7) . . . . ?
C10 C11 C12 C13 -32.0(7) . . . . ?
C26 C21 C22 C30 178.3(5) . . . . ?
C26 C21 C22 C23 2.4(7) . . . . ?
C26 C25 C24 C23 0.9(11) . . . . ?
C27 C26 C25 C24 179.0(6) . . . . ?
C9 N3 C8 C3 -178.6(4) . . . . ?
C9 N3 C8 C7 2.2(7) . . . . ?
C9 N3 C1 Gd1 17.5(6) . . . . ?
C9 N3 C1 C2 178.5(4) . . . . ?
C9 C10 C11 C12 146.5(5) . . . . ?
C11 C10 C9 N3 175.8(4) . . . . ?
C11 C12 C13 O1 30.5(8) . . . . ?
C30 C22 C23 C24 -178.5(6) . . . . ?
C23 C22 C30 C31 72.9(7) . . . . ?
C23 C22 C30 C32 -49.0(7) . . . . ?
C25 C26 C27 C29 70.5(6) . . . . ?
C25 C26 C27 C28 -54.1(7) . . . . ?
C35 Si1 C33 Gd1 -32.5(4) . . . . ?
C13 O1 C10 C9 -127.2(5) . . . . ?
C13 O1 C10 C11 -4.0(6) . . . . ?
C34 Si1 C33 Gd1 85.6(4) . . . . ?
C36 Si1 C33 Gd1 -151.2(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_1c
_database_code_depnum_ccdc_archive 'CCDC 2296628'
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 N3 O Si Yb'
_chemical_formula_sum            'C36 H52 N3 O Si Yb'
_chemical_formula_weight         743.93
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0453(14)
_cell_length_b                   11.5867(15)
_cell_length_c                   14.7165(19)
_cell_angle_alpha                87.403(2)
_cell_angle_beta                 81.877(2)
_cell_angle_gamma                79.435(2)
_cell_volume                     1832.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.116
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   0.623
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1542 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.4624.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.398
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6875
_reflns_number_total             8264
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8264
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C27(H27), C10(H10), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C9(H9A,H9B), C33(H33A,H33B), C11(H11A,H11B),
 C13(H13A,H13B), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C17(H17), C23(H23), C7(H7), C4(H4), C5(H5), C6(H6)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C34(H34A,H34B,H34C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C35(H35A,
 H35B,H35C), C31(H31A,H31B,H31C)
;
_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 0.27300(2) 0.66971(2) 0.78732(2) 0.04401(7) Uani 1 1 d . . . . .
Si1 Si -0.04952(12) 0.77695(12) 0.89969(10) 0.0696(3) Uani 1 1 d . . . . .
O1 O 0.4239(3) 0.7514(2) 0.84263(17) 0.0534(6) Uani 1 1 d . . . . .
N2 N 0.2762(3) 0.7365(2) 0.6391(2) 0.0495(7) Uani 1 1 d . . . . .
N1 N 0.1779(3) 0.5376(3) 0.7285(2) 0.0540(8) Uani 1 1 d . . . . .
N3 N 0.5255(3) 0.4955(3) 0.8570(2) 0.0585(8) Uani 1 1 d . . . . .
C21 C 0.3573(4) 0.8216(3) 0.6225(2) 0.0469(8) Uani 1 1 d . . . . .
C1 C 0.4040(4) 0.4998(3) 0.8351(3) 0.0544(9) Uani 1 1 d . . . . .
C2 C 0.4018(4) 0.3887(3) 0.8055(3) 0.0579(10) Uani 1 1 d . . . . .
C26 C 0.3083(4) 0.9424(3) 0.6344(3) 0.0566(10) Uani 1 1 d . . . . .
C22 C 0.4854(4) 0.7828(3) 0.6035(3) 0.0562(10) Uani 1 1 d . . . . .
C18 C 0.2177(4) 0.7075(3) 0.5714(3) 0.0574(10) Uani 1 1 d . . . . .
C24 C 0.5165(5) 0.9822(4) 0.6116(3) 0.0753(13) Uani 1 1 d . . . . .
H24 H 0.570150 1.035867 0.608719 0.090 Uiso 1 1 calc R U . . .
C14 C 0.2892(5) 0.3478(3) 0.7820(3) 0.0717(13) Uani 1 1 d . . . . .
H14A H 0.275759 0.279662 0.820239 0.086 Uiso 1 1 calc R U . . .
H14B H 0.305101 0.323369 0.718640 0.086 Uiso 1 1 calc R U . . .
C25 C 0.3914(5) 1.0204(4) 0.6281(3) 0.0680(12) Uani 1 1 d . . . . .
H25 H 0.360833 1.100206 0.635298 0.082 Uiso 1 1 calc R U . . .
C15 C 0.1719(4) 0.4394(4) 0.7945(3) 0.0685(12) Uani 1 1 d . . . . .
H15A H 0.101428 0.403337 0.786989 0.082 Uiso 1 1 calc R U . . .
H15B H 0.159049 0.469087 0.856391 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1287(4) 0.5387(3) 0.6522(3) 0.0621(11) Uani 1 1 d . . . . .
C17 C 0.1445(4) 0.6211(3) 0.5810(3) 0.0642(11) Uani 1 1 d . . . . .
H17 H 0.099055 0.617504 0.532938 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5975(4) 0.3864(4) 0.8393(3) 0.0685(12) Uani 1 1 d . . . . .
C3 C 0.5230(5) 0.3183(4) 0.8061(3) 0.0712(13) Uani 1 1 d . . . . .
C27 C 0.5408(5) 0.6552(4) 0.5814(4) 0.0772(13) Uani 1 1 d . . . . .
H27 H 0.475455 0.608657 0.600206 0.093 Uiso 1 1 calc R U . . .
C23 C 0.5638(5) 0.8652(4) 0.5994(3) 0.0703(12) Uani 1 1 d . . . . .
H23 H 0.649466 0.840376 0.588130 0.084 Uiso 1 1 calc R U . . .
C9 C 0.5707(4) 0.5886(4) 0.8971(3) 0.0704(12) Uani 1 1 d . . . . .
H9A H 0.637079 0.611994 0.853842 0.084 Uiso 1 1 calc R U . . .
H9B H 0.606185 0.557522 0.951718 0.084 Uiso 1 1 calc R U . . .
C10 C 0.4771(5) 0.6935(4) 0.9221(3) 0.0686(12) Uani 1 1 d . . . . .
H10 H 0.409924 0.670185 0.965832 0.082 Uiso 1 1 calc R U . . .
C33 C 0.1184(4) 0.7618(4) 0.8979(3) 0.0703(12) Uani 1 1 d . . . . .
H33A H 0.135968 0.723555 0.955732 0.084 Uiso 1 1 calc R U . . .
H33B H 0.133983 0.841178 0.900919 0.084 Uiso 1 1 calc R U . . .
C11 C 0.5281(6) 0.7902(4) 0.9652(4) 0.0896(17) Uani 1 1 d . . . . .
H11A H 0.490980 0.801403 1.028710 0.107 Uiso 1 1 calc R U . . .
H11B H 0.617625 0.769526 0.963109 0.107 Uiso 1 1 calc R U . . .
C20 C 0.2338(5) 0.7701(4) 0.4779(3) 0.0835(15) Uani 1 1 d . . . . .
H20A H 0.179251 0.844900 0.480133 0.125 Uiso 1 1 calc R U . . .
H20B H 0.213900 0.723121 0.431885 0.125 Uiso 1 1 calc R U . . .
H20C H 0.318324 0.781396 0.462941 0.125 Uiso 1 1 calc R U . . .
C19 C 0.0525(6) 0.4456(5) 0.6351(4) 0.0986(19) Uani 1 1 d . . . . .
H19A H 0.106752 0.371127 0.625141 0.148 Uiso 1 1 calc R U . . .
H19B H 0.011614 0.467925 0.581974 0.148 Uiso 1 1 calc R U . . .
H19C H -0.008555 0.439364 0.687591 0.148 Uiso 1 1 calc R U . . .
C30 C 0.1709(5) 0.9901(4) 0.6516(4) 0.0784(14) Uani 1 1 d . . . . .
H30 H 0.126961 0.923604 0.654420 0.094 Uiso 1 1 calc R U . . .
C7 C 0.7212(5) 0.3452(5) 0.8515(4) 0.0979(18) Uani 1 1 d . . . . .
H7 H 0.769295 0.392341 0.874126 0.117 Uiso 1 1 calc R U . . .
C34 C -0.0975(6) 0.8160(6) 0.7836(4) 0.108(2) Uani 1 1 d . . . . .
H34A H -0.079758 0.892258 0.764832 0.162 Uiso 1 1 calc R U . . .
H34B H -0.184965 0.816829 0.786292 0.162 Uiso 1 1 calc R U . . .
H34C H -0.052274 0.758926 0.740224 0.162 Uiso 1 1 calc R U . . .
C13 C 0.4343(6) 0.8733(4) 0.8427(4) 0.1002(19) Uani 1 1 d . U . . .
H13A H 0.478656 0.894741 0.784550 0.120 Uiso 1 1 calc R U . . .
H13B H 0.352000 0.921489 0.850036 0.120 Uiso 1 1 calc R U . . .
C4 C 0.5743(7) 0.2005(4) 0.7824(3) 0.101(2) Uani 1 1 d . . . . .
H4 H 0.527232 0.152212 0.759856 0.121 Uiso 1 1 calc R U . . .
C28 C 0.5788(7) 0.6408(5) 0.4792(4) 0.119(2) Uani 1 1 d . . . . .
H28A H 0.510873 0.676357 0.447349 0.178 Uiso 1 1 calc R U . . .
H28B H 0.600564 0.558744 0.465597 0.178 Uiso 1 1 calc R U . . .
H28C H 0.649138 0.678142 0.459827 0.178 Uiso 1 1 calc R U . . .
C29 C 0.6499(7) 0.6050(6) 0.6323(4) 0.130(3) Uani 1 1 d . . . . .
H29A H 0.719513 0.641785 0.609441 0.195 Uiso 1 1 calc R U . . .
H29B H 0.672015 0.521882 0.622935 0.195 Uiso 1 1 calc R U . . .
H29C H 0.626932 0.619483 0.696711 0.195 Uiso 1 1 calc R U . . .
C5 C 0.6961(9) 0.1607(6) 0.7939(5) 0.135(3) Uani 1 1 d . . . . .
H5 H 0.731601 0.083925 0.778094 0.162 Uiso 1 1 calc R U . . .
C32 C 0.1328(6) 1.0542(5) 0.7426(5) 0.113(2) Uani 1 1 d . . . . .
H32A H 0.145571 0.999090 0.792594 0.169 Uiso 1 1 calc R U . . .
H32B H 0.046638 1.089931 0.747704 0.169 Uiso 1 1 calc R U . . .
H32C H 0.182370 1.113728 0.744752 0.169 Uiso 1 1 calc R U . . .
C36 C -0.0983(5) 0.6332(5) 0.9357(5) 0.119(2) Uani 1 1 d . . . . .
H36A H -0.073975 0.579464 0.885910 0.178 Uiso 1 1 calc R U . . .
H36B H -0.186889 0.645278 0.951960 0.178 Uiso 1 1 calc R U . . .
H36C H -0.058897 0.601262 0.987742 0.178 Uiso 1 1 calc R U . . .
C35 C -0.1421(5) 0.8922(6) 0.9799(5) 0.125(3) Uani 1 1 d . . . . .
H35A H -0.131226 0.868556 1.042066 0.188 Uiso 1 1 calc R U . . .
H35B H -0.228452 0.901637 0.972937 0.188 Uiso 1 1 calc R U . . .
H35C H -0.113830 0.965371 0.965846 0.188 Uiso 1 1 calc R U . . .
C6 C 0.7678(8) 0.2291(7) 0.8277(5) 0.135(3) Uani 1 1 d . . . . .
H6 H 0.849616 0.197115 0.834866 0.162 Uiso 1 1 calc R U . . .
C31 C 0.1270(7) 1.0742(6) 0.5735(6) 0.145(3) Uani 1 1 d . . . . .
H31A H 0.146221 1.150289 0.581578 0.217 Uiso 1 1 calc R U . . .
H31B H 0.038869 1.080668 0.574859 0.217 Uiso 1 1 calc R U . . .
H31C H 0.168670 1.043897 0.515417 0.217 Uiso 1 1 calc R U . . .
C12 C 0.4959(9) 0.8929(6) 0.9122(5) 0.138(3) Uani 1 1 d . U . . .
H12A H 0.443992 0.952845 0.951464 0.166 Uiso 1 1 calc R U . . .
H12B H 0.570793 0.922048 0.887019 0.166 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 O1 2.318(2) . ?
Yb1 N2 2.279(3) . ?
Yb1 N1 2.272(3) . ?
Yb1 C1 2.362(4) . ?
Yb1 C33 2.325(4) . ?
Si1 C33 1.827(4) . ?
Si1 C34 1.871(6) . ?
Si1 C36 1.874(6) . ?
Si1 C35 1.877(5) . ?
O1 C10 1.463(5) . ?
O1 C13 1.437(5) . ?
N2 C21 1.441(4) . ?
N2 C18 1.346(5) . ?
N1 C15 1.467(5) . ?
N1 C16 1.314(5) . ?
N3 C1 1.415(5) . ?
N3 C8 1.378(5) . ?
N3 C9 1.449(5) . ?
C21 C26 1.414(5) . ?
C21 C22 1.396(6) . ?
C1 C2 1.384(5) . ?
C2 C14 1.498(6) . ?
C2 C3 1.435(6) . ?
C26 C25 1.394(6) . ?
C26 C30 1.506(6) . ?
C22 C27 1.524(6) . ?
C22 C23 1.396(6) . ?
C18 C17 1.389(5) . ?
C18 C20 1.530(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(7) . ?
C24 C23 1.371(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(6) . ?
C25 H25 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.400(6) . ?
C16 C19 1.534(6) . ?
C17 H17 0.9300 . ?
C8 C3 1.388(7) . ?
C8 C7 1.396(7) . ?
C3 C4 1.418(6) . ?
C27 H27 0.9800 . ?
C27 C28 1.512(7) . ?
C27 C29 1.519(8) . ?
C23 H23 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.468(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.540(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.411(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C32 1.529(7) . ?
C30 C31 1.546(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.391(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.355(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.371(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C6 H6 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
O1 Yb1 C1 78.83(11) . . ?
O1 Yb1 C33 91.99(13) . . ?
N2 Yb1 O1 104.44(10) . . ?
N2 Yb1 C1 124.33(12) . . ?
N2 Yb1 C33 118.55(15) . . ?
N1 Yb1 O1 160.85(11) . . ?
N1 Yb1 N2 79.45(11) . . ?
N1 Yb1 C1 83.55(12) . . ?
N1 Yb1 C33 102.69(14) . . ?
C33 Yb1 C1 116.82(16) . . ?
C33 Si1 C34 111.9(3) . . ?
C33 Si1 C36 109.3(3) . . ?
C33 Si1 C35 113.6(2) . . ?
C34 Si1 C36 107.0(3) . . ?
C34 Si1 C35 106.7(3) . . ?
C36 Si1 C35 108.1(3) . . ?
C10 O1 Yb1 117.4(2) . . ?
C13 O1 Yb1 127.9(3) . . ?
C13 O1 C10 108.0(3) . . ?
C21 N2 Yb1 109.1(2) . . ?
C18 N2 Yb1 130.4(3) . . ?
C18 N2 C21 120.5(3) . . ?
C15 N1 Yb1 108.3(2) . . ?
C16 N1 Yb1 131.7(3) . . ?
C16 N1 C15 119.9(3) . . ?
C1 N3 C9 126.4(3) . . ?
C8 N3 C1 111.0(4) . . ?
C8 N3 C9 122.6(4) . . ?
C26 C21 N2 120.0(3) . . ?
C22 C21 N2 119.3(3) . . ?
C22 C21 C26 120.5(3) . . ?
N3 C1 Yb1 125.5(3) . . ?
C2 C1 Yb1 122.7(3) . . ?
C2 C1 N3 105.6(4) . . ?
C1 C2 C14 125.2(4) . . ?
C1 C2 C3 108.6(4) . . ?
C3 C2 C14 126.1(4) . . ?
C21 C26 C30 123.0(4) . . ?
C25 C26 C21 118.1(4) . . ?
C25 C26 C30 118.9(4) . . ?
C21 C22 C27 121.9(4) . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 C27 119.4(4) . . ?
N2 C18 C17 123.5(4) . . ?
N2 C18 C20 119.2(4) . . ?
C17 C18 C20 117.3(4) . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C2 C14 H14A 108.7 . . ?
C2 C14 H14B 108.7 . . ?
C2 C14 C15 114.2(3) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
N1 C15 C14 111.9(4) . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 C17 123.0(4) . . ?
N1 C16 C19 121.1(4) . . ?
C17 C16 C19 115.9(4) . . ?
C18 C17 C16 129.7(4) . . ?
C18 C17 H17 115.1 . . ?
C16 C17 H17 115.1 . . ?
N3 C8 C3 107.0(4) . . ?
N3 C8 C7 129.5(5) . . ?
C3 C8 C7 123.6(5) . . ?
C8 C3 C2 107.8(4) . . ?
C8 C3 C4 118.9(5) . . ?
C4 C3 C2 133.3(5) . . ?
C22 C27 H27 107.4 . . ?
C28 C27 C22 110.7(4) . . ?
C28 C27 H27 107.4 . . ?
C28 C27 C29 109.9(5) . . ?
C29 C27 C22 113.7(5) . . ?
C29 C27 H27 107.4 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
N3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
N3 C9 C10 115.3(4) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
O1 C10 C9 112.5(4) . . ?
O1 C10 H10 108.6 . . ?
O1 C10 C11 104.4(3) . . ?
C9 C10 H10 108.6 . . ?
C9 C10 C11 113.9(4) . . ?
C11 C10 H10 108.6 . . ?
Yb1 C33 H33A 105.5 . . ?
Yb1 C33 H33B 105.5 . . ?
Si1 C33 Yb1 127.1(2) . . ?
Si1 C33 H33A 105.5 . . ?
Si1 C33 H33B 105.5 . . ?
H33A C33 H33B 106.1 . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 C10 105.7(4) . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
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 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C30 H30 107.8 . . ?
C26 C30 C32 112.4(4) . . ?
C26 C30 C31 112.1(5) . . ?
C32 C30 H30 107.8 . . ?
C32 C30 C31 108.7(5) . . ?
C31 C30 H30 107.8 . . ?
C8 C7 H7 122.1 . . ?
C6 C7 C8 115.8(7) . . ?
C6 C7 H7 122.1 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C13 H13A 109.7 . . ?
O1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 O1 109.9(5) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.3(6) . . ?
C5 C4 H4 121.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.0(6) . . ?
C6 C5 H5 118.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.5(7) . . ?
C5 C6 H6 119.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 C11 112.0(5) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C10 C9 78.7(4) . . . . ?
Yb1 O1 C10 C11 -157.3(3) . . . . ?
Yb1 O1 C13 C12 153.5(5) . . . . ?
Yb1 N2 C21 C26 -92.7(3) . . . . ?
Yb1 N2 C21 C22 81.2(3) . . . . ?
Yb1 N2 C18 C17 -3.3(6) . . . . ?
Yb1 N2 C18 C20 178.1(3) . . . . ?
Yb1 N1 C15 C14 -85.9(3) . . . . ?
Yb1 N1 C16 C17 10.9(7) . . . . ?
Yb1 N1 C16 C19 -170.9(4) . . . . ?
Yb1 C1 C2 C14 -31.8(6) . . . . ?
Yb1 C1 C2 C3 151.4(3) . . . . ?
O1 C10 C11 C12 2.8(7) . . . . ?
O1 C13 C12 C11 -1.8(10) . . . . ?
N2 C21 C26 C25 172.7(3) . . . . ?
N2 C21 C26 C30 -8.5(6) . . . . ?
N2 C21 C22 C27 12.0(6) . . . . ?
N2 C21 C22 C23 -171.8(4) . . . . ?
N2 C18 C17 C16 -9.4(8) . . . . ?
N1 C16 C17 C18 5.7(8) . . . . ?
N3 C1 C2 C14 174.7(3) . . . . ?
N3 C1 C2 C3 -2.1(4) . . . . ?
N3 C8 C3 C2 -1.0(5) . . . . ?
N3 C8 C3 C4 -179.9(4) . . . . ?
N3 C8 C7 C6 179.5(5) . . . . ?
N3 C9 C10 O1 -62.0(5) . . . . ?
N3 C9 C10 C11 179.5(4) . . . . ?
C21 N2 C18 C17 175.9(4) . . . . ?
C21 N2 C18 C20 -2.8(6) . . . . ?
C21 C26 C25 C24 -0.4(6) . . . . ?
C21 C26 C30 C32 120.4(5) . . . . ?
C21 C26 C30 C31 -116.8(5) . . . . ?
C21 C22 C27 C28 101.5(5) . . . . ?
C21 C22 C27 C29 -134.2(5) . . . . ?
C21 C22 C23 C24 -1.4(7) . . . . ?
C1 N3 C8 C3 -0.3(5) . . . . ?
C1 N3 C8 C7 -179.7(5) . . . . ?
C1 N3 C9 C10 4.2(6) . . . . ?
C1 C2 C14 C15 -0.8(6) . . . . ?
C1 C2 C3 C8 2.0(5) . . . . ?
C1 C2 C3 C4 -179.3(5) . . . . ?
C2 C14 C15 N1 67.3(5) . . . . ?
C2 C3 C4 C5 -178.5(6) . . . . ?
C26 C21 C22 C27 -174.2(4) . . . . ?
C26 C21 C22 C23 2.0(6) . . . . ?
C22 C21 C26 C25 -1.1(6) . . . . ?
C22 C21 C26 C30 177.7(4) . . . . ?
C18 N2 C21 C26 88.0(4) . . . . ?
C18 N2 C21 C22 -98.2(4) . . . . ?
C14 C2 C3 C8 -174.7(4) . . . . ?
C14 C2 C3 C4 3.9(8) . . . . ?
C25 C26 C30 C32 -60.9(6) . . . . ?
C25 C26 C30 C31 62.0(6) . . . . ?
C25 C24 C23 C22 -0.1(7) . . . . ?
C15 N1 C16 C17 -171.6(4) . . . . ?
C15 N1 C16 C19 6.7(7) . . . . ?
C16 N1 C15 C14 96.1(5) . . . . ?
C8 N3 C1 Yb1 -151.0(3) . . . . ?
C8 N3 C1 C2 1.5(5) . . . . ?
C8 N3 C9 C10 -172.4(4) . . . . ?
C8 C3 C4 C5 0.0(8) . . . . ?
C8 C7 C6 C5 0.4(11) . . . . ?
C3 C2 C14 C15 175.4(4) . . . . ?
C3 C8 C7 C6 0.3(8) . . . . ?
C3 C4 C5 C6 0.6(11) . . . . ?
C27 C22 C23 C24 174.8(4) . . . . ?
C23 C22 C27 C28 -74.6(6) . . . . ?
C23 C22 C27 C29 49.7(6) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C9 N3 C1 Yb1 32.0(6) . . . . ?
C9 N3 C1 C2 -175.4(4) . . . . ?
C9 N3 C8 C3 176.8(4) . . . . ?
C9 N3 C8 C7 -2.6(7) . . . . ?
C9 C10 C11 C12 125.9(6) . . . . ?
C10 O1 C13 C12 3.7(8) . . . . ?
C10 C11 C12 C13 -0.7(10) . . . . ?
C20 C18 C17 C16 169.2(5) . . . . ?
C19 C16 C17 C18 -172.7(5) . . . . ?
C30 C26 C25 C24 -179.3(4) . . . . ?
C7 C8 C3 C2 178.4(4) . . . . ?
C7 C8 C3 C4 -0.5(7) . . . . ?
C34 Si1 C33 Yb1 -42.4(4) . . . . ?
C13 O1 C10 C9 -127.8(5) . . . . ?
C13 O1 C10 C11 -3.9(6) . . . . ?
C4 C5 C6 C7 -0.9(13) . . . . ?
C36 Si1 C33 Yb1 76.0(4) . . . . ?
C35 Si1 C33 Yb1 -163.3(3) . . . . ?

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

data_1d
_database_code_depnum_ccdc_archive 'CCDC 2296629'
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 Lu N3 O Si'
_chemical_formula_sum            'C36 H52 Lu N3 O Si'
_chemical_formula_weight         745.86
_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'
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'
O O 0.0106 0.0060 '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      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                   11.017(7)
_cell_length_b                   11.593(7)
_cell_length_c                   14.734(9)
_cell_angle_alpha                87.665(6)
_cell_angle_beta                 82.008(15)
_cell_angle_gamma                79.438(8)
_cell_volume                     1832(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.791
_cell_measurement_theta_min      2.252
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0914 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.6289.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21469
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.396
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6981
_reflns_number_total             8291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.078
_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     376
_refine_ls_number_reflns         8291
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.072
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C6 \\sim C7 \\sim C5 \\sim C4 \\sim C3 \\sim C8: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C30(H30), C27(H27), C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C14(H14A,H14B), C33(H33A,H33B), C11(H11A,H11B), C15(H15A,H15B),
 C13(H13A,H13B), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C25(H25), C23(H23), C24(H24), C4(H4), C5(H5), C6(H6), C7(H7)
3.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8)
3.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C28(H28A,H28B,H28C), C36(H36A,H36B,
 H36C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C35(H35A,
 H35B,H35C), C31(H31A,H31B,H31C)
;
_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 0.27297(2) 0.66890(2) 0.28763(2) 0.04483(6) Uani 1 1 d . . . . .
C30 C 0.1706(4) 0.9901(4) 0.1533(4) 0.0799(14) Uani 1 1 d . . . . .
H30 H 0.126687 0.923497 0.155856 0.096 Uiso 1 1 calc R U . . .
Si1 Si -0.04965(11) 0.77637(12) 0.39995(10) 0.0714(3) Uani 1 1 d . . . . .
N1 N 0.1773(3) 0.5369(3) 0.2294(2) 0.0560(8) Uani 1 1 d . . . . .
O1 O 0.4245(2) 0.7512(2) 0.34108(17) 0.0541(6) Uani 1 1 d . . . . .
C20 C 0.2329(5) 0.7698(4) -0.0204(3) 0.0810(13) Uani 1 1 d . . . . .
H20A H 0.315391 0.787628 -0.033228 0.122 Uiso 1 1 calc R U . . .
H20B H 0.172849 0.841266 -0.019629 0.122 Uiso 1 1 calc R U . . .
H20C H 0.219936 0.719598 -0.067026 0.122 Uiso 1 1 calc R U . . .
C18 C 0.2179(4) 0.7076(3) 0.0732(3) 0.0590(10) Uani 1 1 d . . . . .
C17 C 0.1441(4) 0.6221(3) 0.0822(3) 0.0668(11) Uani 1 1 d . . . . .
H17 H 0.098248 0.619125 0.034174 0.080 Uiso 1 1 calc R U . . .
C9 C 0.5702(4) 0.5895(4) 0.3976(3) 0.0695(11) Uani 1 1 d . . . . .
H9A H 0.636631 0.612862 0.354514 0.083 Uiso 1 1 calc R U . . .
H9B H 0.605585 0.559232 0.452366 0.083 Uiso 1 1 calc R U . . .
C2 C 0.4018(4) 0.3884(3) 0.3056(3) 0.0596(10) Uani 1 1 d . . . . .
C25 C 0.5650(5) 0.8660(4) 0.0991(3) 0.0708(12) Uani 1 1 d . . . . .
H25 H 0.650853 0.841481 0.087420 0.085 Uiso 1 1 calc R U . . .
C26 C 0.4869(4) 0.7833(3) 0.1039(3) 0.0558(9) Uani 1 1 d . . . . .
N3 N 0.5252(3) 0.4958(3) 0.3576(2) 0.0598(8) Uani 1 1 d . . . . .
C21 C 0.3580(4) 0.8216(3) 0.1230(2) 0.0485(8) Uani 1 1 d . . . . .
C23 C 0.3918(5) 1.0209(4) 0.1278(3) 0.0700(12) Uani 1 1 d . . . . .
H23 H 0.360951 1.100786 0.134408 0.084 Uiso 1 1 calc R U . . .
C34 C -0.0991(5) 0.6328(5) 0.4350(5) 0.120(2) Uani 1 1 d . . . . .
H34A H -0.073156 0.578638 0.385529 0.180 Uiso 1 1 calc R U . . .
H34B H -0.188090 0.644854 0.449747 0.180 Uiso 1 1 calc R U . . .
H34C H -0.061241 0.601435 0.487794 0.180 Uiso 1 1 calc R U . . .
C16 C 0.1282(4) 0.5388(3) 0.1532(3) 0.0632(10) Uani 1 1 d . . . . .
C1 C 0.4046(4) 0.5001(3) 0.3349(3) 0.0546(9) Uani 1 1 d . . . . .
C24 C 0.5172(5) 0.9831(4) 0.1113(3) 0.0763(13) Uani 1 1 d . . . . .
H24 H 0.570728 1.036949 0.108271 0.092 Uiso 1 1 calc R U . . .
C28 C 0.5803(6) 0.6403(5) -0.0202(4) 0.124(2) Uani 1 1 d . . . . .
H28A H 0.647012 0.682138 -0.040326 0.186 Uiso 1 1 calc R U . . .
H28B H 0.510327 0.670786 -0.051697 0.186 Uiso 1 1 calc R U . . .
H28C H 0.607623 0.558482 -0.033331 0.186 Uiso 1 1 calc R U . . .
C36 C -0.0965(5) 0.8154(6) 0.2835(4) 0.1070(19) Uani 1 1 d . . . . .
H36A H -0.077812 0.891233 0.264949 0.161 Uiso 1 1 calc R U . . .
H36B H -0.184239 0.816995 0.285652 0.161 Uiso 1 1 calc R U . . .
H36C H -0.051306 0.757872 0.240352 0.161 Uiso 1 1 calc R U . . .
C27 C 0.5420(4) 0.6554(4) 0.0833(3) 0.0787(13) Uani 1 1 d . . . . .
H27 H 0.476475 0.609159 0.102297 0.094 Uiso 1 1 calc R U . . .
C3 C 0.5240(2) 0.3177(2) 0.3064(2) 0.0725(12) Uani 1 1 d G U . . .
C4 C 0.5751(3) 0.2022(2) 0.2833(2) 0.1017(17) Uani 1 1 d G U . . .
H4 H 0.526800 0.154938 0.260779 0.122 Uiso 1 1 calc R U . . .
C5 C 0.6983(4) 0.1575(2) 0.2940(3) 0.128(2) Uani 1 1 d G U . . .
H5 H 0.732517 0.080194 0.278542 0.154 Uiso 1 1 calc R U . . .
C6 C 0.7705(3) 0.2281(3) 0.3277(3) 0.127(2) Uani 1 1 d G U . . .
H6 H 0.852959 0.198184 0.334798 0.153 Uiso 1 1 calc R U . . .
C7 C 0.7194(3) 0.3436(3) 0.3507(2) 0.0978(16) Uani 1 1 d G U . . .
H7 H 0.767684 0.390921 0.373292 0.117 Uiso 1 1 calc R U . . .
C8 C 0.5962(3) 0.3884(2) 0.3401(2) 0.0714(11) Uani 1 1 d G U . . .
C14 C 0.2893(5) 0.3475(3) 0.2814(3) 0.0757(13) Uani 1 1 d . . . . .
H14A H 0.276438 0.278699 0.318564 0.091 Uiso 1 1 calc R U . . .
H14B H 0.305198 0.324219 0.217754 0.091 Uiso 1 1 calc R U . . .
C33 C 0.1194(4) 0.7608(4) 0.3976(3) 0.0711(12) Uani 1 1 d . . . . .
H33A H 0.137395 0.722567 0.455288 0.085 Uiso 1 1 calc R U . . .
H33B H 0.135298 0.839990 0.400814 0.085 Uiso 1 1 calc R U . . .
C10 C 0.4745(4) 0.6942(4) 0.4219(3) 0.0685(11) Uani 1 1 d . . . . .
H10 H 0.406293 0.671024 0.464497 0.082 Uiso 1 1 calc R U . . .
C19 C 0.0516(6) 0.4468(5) 0.1356(4) 0.0977(18) Uani 1 1 d . . . . .
H19A H 0.105441 0.371888 0.126573 0.147 Uiso 1 1 calc R U . . .
H19B H 0.012079 0.468679 0.081796 0.147 Uiso 1 1 calc R U . . .
H19C H -0.010722 0.441898 0.187322 0.147 Uiso 1 1 calc R U . . .
C22 C 0.3088(4) 0.9427(3) 0.1349(3) 0.0579(9) Uani 1 1 d . . . . .
C11 C 0.5253(5) 0.7911(4) 0.4659(4) 0.0880(15) Uani 1 1 d . . . . .
H11A H 0.485841 0.803825 0.528630 0.106 Uiso 1 1 calc R U . . .
H11B H 0.614613 0.769461 0.465789 0.106 Uiso 1 1 calc R U . . .
C29 C 0.6518(6) 0.6055(6) 0.1332(4) 0.130(3) Uani 1 1 d . . . . .
H29A H 0.670370 0.521760 0.127111 0.195 Uiso 1 1 calc R U . . .
H29B H 0.631605 0.624774 0.196923 0.195 Uiso 1 1 calc R U . . .
H29C H 0.723028 0.638359 0.107207 0.195 Uiso 1 1 calc R U . . .
C32 C 0.1285(7) 1.0737(6) 0.0728(5) 0.151(3) Uani 1 1 d . . . . .
H32A H 0.157471 1.146417 0.076137 0.227 Uiso 1 1 calc R U . . .
H32B H 0.039261 1.088560 0.077604 0.227 Uiso 1 1 calc R U . . .
H32C H 0.163116 1.037260 0.015271 0.227 Uiso 1 1 calc R U . . .
C35 C -0.1417(5) 0.8916(6) 0.4799(5) 0.134(3) Uani 1 1 d . . . . .
H35A H -0.134575 0.866185 0.542077 0.201 Uiso 1 1 calc R U . . .
H35B H -0.227689 0.904351 0.470476 0.201 Uiso 1 1 calc R U . . .
H35C H -0.110179 0.963438 0.468213 0.201 Uiso 1 1 calc R U . . .
C15 C 0.1713(4) 0.4384(4) 0.2950(3) 0.0713(12) Uani 1 1 d . . . . .
H15A H 0.100734 0.402258 0.287239 0.086 Uiso 1 1 calc R U . . .
H15B H 0.158707 0.467732 0.356960 0.086 Uiso 1 1 calc R U . . .
C31 C 0.1334(6) 1.0537(5) 0.2443(4) 0.113(2) Uani 1 1 d . . . . .
H31A H 0.150120 0.999152 0.293787 0.170 Uiso 1 1 calc R U . . .
H31B H 0.046135 1.086528 0.251076 0.170 Uiso 1 1 calc R U . . .
H31C H 0.180567 1.115401 0.245419 0.170 Uiso 1 1 calc R U . . .
C13 C 0.4366(6) 0.8730(4) 0.3402(4) 0.1003(18) Uani 1 1 d . U . . .
H13A H 0.483573 0.892502 0.282770 0.120 Uiso 1 1 calc R U . . .
H13B H 0.354736 0.922253 0.345521 0.120 Uiso 1 1 calc R U . . .
C12 C 0.4963(8) 0.8932(6) 0.4115(5) 0.141(3) Uani 1 1 d . U . . .
H12A H 0.443788 0.954311 0.449476 0.169 Uiso 1 1 calc R U . . .
H12B H 0.572617 0.920953 0.387709 0.169 Uiso 1 1 calc R U . . .
N2 N 0.2771(3) 0.7359(2) 0.14032(19) 0.0487(7) Uani 1 1 d . . . . .


_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 N1 2.267(3) . ?
Lu1 O1 2.308(3) . ?
Lu1 C1 2.355(4) . ?
Lu1 C33 2.311(4) . ?
Lu1 N2 2.272(3) . ?
C30 H30 0.9800 . ?
C30 C22 1.511(6) . ?
C30 C32 1.567(8) . ?
C30 C31 1.526(7) . ?
Si1 C34 1.876(6) . ?
Si1 C36 1.873(6) . ?
Si1 C33 1.834(4) . ?
Si1 C35 1.871(5) . ?
N1 C16 1.310(5) . ?
N1 C15 1.470(5) . ?
O1 C10 1.463(5) . ?
O1 C13 1.442(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C18 1.533(6) . ?
C18 C17 1.383(5) . ?
C18 N2 1.340(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.409(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N3 1.450(5) . ?
C9 C10 1.475(6) . ?
C2 C1 1.389(5) . ?
C2 C3 1.443(5) . ?
C2 C14 1.496(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(6) . ?
C25 C24 1.373(6) . ?
C26 C21 1.400(5) . ?
C26 C27 1.522(5) . ?
N3 C1 1.406(5) . ?
N3 C8 1.357(4) . ?
C21 C22 1.418(5) . ?
C21 N2 1.446(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(6) . ?
C23 C22 1.393(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C16 C19 1.526(6) . ?
C24 H24 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.533(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C29 1.515(8) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.511(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C11 1.544(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.415(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.364(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Lu1 O1 160.91(11) . . ?
N1 Lu1 C1 83.66(13) . . ?
N1 Lu1 C33 102.60(14) . . ?
N1 Lu1 N2 80.10(11) . . ?
O1 Lu1 C1 78.95(12) . . ?
O1 Lu1 C33 92.29(13) . . ?
C33 Lu1 C1 116.80(16) . . ?
N2 Lu1 O1 103.30(10) . . ?
N2 Lu1 C1 124.27(12) . . ?
N2 Lu1 C33 118.70(15) . . ?
C22 C30 H30 107.9 . . ?
C22 C30 C32 110.2(5) . . ?
C22 C30 C31 112.5(4) . . ?
C32 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 110.1(5) . . ?
C36 Si1 C34 107.0(3) . . ?
C33 Si1 C34 109.5(2) . . ?
C33 Si1 C36 111.2(2) . . ?
C33 Si1 C35 113.8(2) . . ?
C35 Si1 C34 108.3(3) . . ?
C35 Si1 C36 106.9(3) . . ?
C16 N1 Lu1 130.9(3) . . ?
C16 N1 C15 120.3(3) . . ?
C15 N1 Lu1 108.8(2) . . ?
C10 O1 Lu1 116.0(2) . . ?
C13 O1 Lu1 128.5(3) . . ?
C13 O1 C10 108.2(3) . . ?
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 . . ?
C17 C18 C20 116.7(4) . . ?
N2 C18 C20 119.6(4) . . ?
N2 C18 C17 123.7(4) . . ?
C18 C17 H17 115.2 . . ?
C18 C17 C16 129.7(4) . . ?
C16 C17 H17 115.2 . . ?
H9A C9 H9B 107.6 . . ?
N3 C9 H9A 108.6 . . ?
N3 C9 H9B 108.6 . . ?
N3 C9 C10 114.6(4) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C1 C2 C3 108.4(4) . . ?
C1 C2 C14 125.4(4) . . ?
C3 C2 C14 126.1(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(4) . . ?
C25 C26 C21 118.7(4) . . ?
C25 C26 C27 119.8(4) . . ?
C21 C26 C27 121.4(4) . . ?
C1 N3 C9 126.3(3) . . ?
C8 N3 C9 122.9(3) . . ?
C8 N3 C1 110.8(3) . . ?
C26 C21 C22 120.1(3) . . ?
C26 C21 N2 119.3(3) . . ?
C22 C21 N2 120.2(3) . . ?
C24 C23 H23 119.3 . . ?
C24 C23 C22 121.5(4) . . ?
C22 C23 H23 119.3 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C16 C17 123.2(4) . . ?
N1 C16 C19 120.9(4) . . ?
C17 C16 C19 115.9(4) . . ?
C2 C1 Lu1 122.6(3) . . ?
C2 C1 N3 105.9(3) . . ?
N3 C1 Lu1 125.7(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C27 C28 109.9(4) . . ?
C26 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 C26 114.3(5) . . ?
C29 C27 C28 109.5(4) . . ?
C29 C27 H27 107.6 . . ?
C4 C3 C2 133.6(3) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C2 106.4(3) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
N3 C8 C3 108.5(3) . . ?
N3 C8 C7 131.5(3) . . ?
C7 C8 C3 120.0 . . ?
C2 C14 H14A 108.7 . . ?
C2 C14 H14B 108.7 . . ?
C2 C14 C15 114.2(3) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
Lu1 C33 H33A 105.5 . . ?
Lu1 C33 H33B 105.5 . . ?
Si1 C33 Lu1 127.2(2) . . ?
Si1 C33 H33A 105.5 . . ?
Si1 C33 H33B 105.5 . . ?
H33A C33 H33B 106.1 . . ?
O1 C10 C9 111.9(4) . . ?
O1 C10 H10 109.1 . . ?
O1 C10 C11 104.4(3) . . ?
C9 C10 H10 109.1 . . ?
C9 C10 C11 113.1(4) . . ?
C11 C10 H10 109.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 C30 122.8(4) . . ?
C23 C22 C30 119.0(4) . . ?
C23 C22 C21 118.2(4) . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 C10 105.7(4) . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C15 C14 111.3(4) . . ?
N1 C15 H15A 109.4 . . ?
N1 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C13 H13A 109.7 . . ?
O1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 O1 109.6(5) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 C11 112.0(5) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C18 N2 Lu1 130.0(3) . . ?
C18 N2 C21 119.9(3) . . ?
C21 N2 Lu1 110.2(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
Lu1 N1 C16 C17 10.6(6) . . . . ?
Lu1 N1 C16 C19 -170.9(3) . . . . ?
Lu1 N1 C15 C14 -85.7(3) . . . . ?
Lu1 O1 C10 C9 81.0(4) . . . . ?
Lu1 O1 C10 C11 -156.3(3) . . . . ?
Lu1 O1 C13 C12 151.6(5) . . . . ?
O1 C10 C11 C12 2.6(7) . . . . ?
O1 C13 C12 C11 -1.6(9) . . . . ?
C20 C18 C17 C16 169.2(4) . . . . ?
C20 C18 N2 Lu1 177.7(3) . . . . ?
C20 C18 N2 C21 -2.2(5) . . . . ?
C18 C17 C16 N1 5.9(8) . . . . ?
C18 C17 C16 C19 -172.6(5) . . . . ?
C17 C18 N2 Lu1 -3.7(6) . . . . ?
C17 C18 N2 C21 176.4(4) . . . . ?
C9 N3 C1 Lu1 31.0(5) . . . . ?
C9 N3 C1 C2 -175.5(4) . . . . ?
C9 N3 C8 C3 177.1(3) . . . . ?
C9 N3 C8 C7 -2.6(5) . . . . ?
C9 C10 C11 C12 124.5(6) . . . . ?
C2 C3 C4 C5 -178.4(4) . . . . ?
C2 C3 C8 N3 -0.9(3) . . . . ?
C2 C3 C8 C7 178.8(3) . . . . ?
C2 C14 C15 N1 67.8(5) . . . . ?
C25 C26 C21 C22 1.5(5) . . . . ?
C25 C26 C21 N2 -171.8(3) . . . . ?
C25 C26 C27 C28 -74.5(6) . . . . ?
C25 C26 C27 C29 49.0(6) . . . . ?
C26 C25 C24 C23 -0.5(7) . . . . ?
C26 C21 C22 C30 178.4(4) . . . . ?
C26 C21 C22 C23 -0.5(5) . . . . ?
C26 C21 N2 Lu1 81.0(3) . . . . ?
C26 C21 N2 C18 -99.1(4) . . . . ?
N3 C9 C10 O1 -63.5(5) . . . . ?
N3 C9 C10 C11 178.9(4) . . . . ?
C21 C26 C27 C28 102.0(5) . . . . ?
C21 C26 C27 C29 -134.4(5) . . . . ?
C34 Si1 C33 Lu1 75.6(4) . . . . ?
C16 N1 C15 C14 96.1(4) . . . . ?
C1 C2 C3 C4 -179.1(3) . . . . ?
C1 C2 C3 C8 2.4(4) . . . . ?
C1 C2 C14 C15 -2.3(6) . . . . ?
C1 N3 C8 C3 -0.8(3) . . . . ?
C1 N3 C8 C7 179.5(3) . . . . ?
C24 C25 C26 C21 -1.0(6) . . . . ?
C24 C25 C26 C27 175.6(4) . . . . ?
C24 C23 C22 C30 180.0(4) . . . . ?
C24 C23 C22 C21 -1.0(6) . . . . ?
C36 Si1 C33 Lu1 -42.4(4) . . . . ?
C27 C26 C21 C22 -175.1(4) . . . . ?
C27 C26 C21 N2 11.6(5) . . . . ?
C3 C2 C1 Lu1 151.8(2) . . . . ?
C3 C2 C1 N3 -2.8(4) . . . . ?
C3 C2 C14 C15 174.7(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C8 N3 -179.7(3) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 N3 179.6(4) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C8 N3 C1 Lu1 -151.2(3) . . . . ?
C8 N3 C1 C2 2.3(4) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C14 C2 C1 Lu1 -30.8(5) . . . . ?
C14 C2 C1 N3 174.7(4) . . . . ?
C14 C2 C3 C4 3.4(6) . . . . ?
C14 C2 C3 C8 -175.1(3) . . . . ?
C10 O1 C13 C12 3.3(7) . . . . ?
C10 C9 N3 C1 4.8(6) . . . . ?
C10 C9 N3 C8 -172.7(4) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C22 C21 N2 Lu1 -92.4(3) . . . . ?
C22 C21 N2 C18 87.6(4) . . . . ?
C22 C23 C24 C25 1.5(7) . . . . ?
C32 C30 C22 C21 -116.8(5) . . . . ?
C32 C30 C22 C23 62.1(6) . . . . ?
C35 Si1 C33 Lu1 -163.2(3) . . . . ?
C15 N1 C16 C17 -171.7(4) . . . . ?
C15 N1 C16 C19 6.8(6) . . . . ?
C31 C30 C22 C21 119.8(5) . . . . ?
C31 C30 C22 C23 -61.2(6) . . . . ?
C13 O1 C10 C9 -126.2(4) . . . . ?
C13 O1 C10 C11 -3.5(5) . . . . ?
N2 C18 C17 C16 -9.4(7) . . . . ?
N2 C21 C22 C30 -8.3(6) . . . . ?
N2 C21 C22 C23 172.7(3) . . . . ?

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2296630'
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C34 H50 N3 O Si Y)'
_chemical_formula_sum            'C102 H150 N9 O3 Si3 Y3'
_chemical_formula_weight         1901.30
_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'
O O 0.0106 0.0060 '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      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                   14.531(4)
_cell_length_b                   20.424(5)
_cell_length_c                   20.587(5)
_cell_angle_alpha                117.206(3)
_cell_angle_beta                 92.833(3)
_cell_angle_gamma                100.856(3)
_cell_volume                     5272(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7391
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      20.480
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1126 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.4305.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1448
_diffrn_reflns_av_unetI/netI     0.2028
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.154
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8372
_reflns_number_total             19585
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         19585
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1958
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      0.958
_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)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C20B \\sim C21B \\sim C22B \\sim C24B \\sim C23B \\sim C19B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C26) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26B) \\sim Ueq,
Uanis(C27B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C25A(H25A), C25(H25), C28B(H28B), C28(H28), C25B(H25B), C28A(H28A)
3.b Secondary CH2 refined with riding coordinates:
 C9B(H9BA,H9BB), C10B(H10C,H10D), C13B(H13C,H13D), C12A(H12A,H12B), C12B(H12C,
 H12D), C9A(H9AA,H9AB), C33B(H33C,H33D), C10(H10E,H10F), C10A(H10A,H10B),
 C13A(H13A,H13B), C13(H13E,H13F), C33A(H33A,H33B), C33(H33E,H33F), C12(H12E,
 H12F), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C15A(H15A), C15B(H15B), C15(H15), C21B(H21B), C22B(H22B), C23B(H23B),
 C5A(H5A), C4A(H4A), C23A(H23A), C4B(H4B), C22A(H22A), C7B(H7B), C21(H21),
 C7A(H7A), C21A(H21A), C23(H23), C4(H4), C6A(H6A), C22(H22), C5B(H5B), C5(H5),
 C6B(H6B), C6(H6), C7(H7)
3.d Fitted hexagon refined as free rotating group:
 C19B(C20B,C21B,C22B,C23B,C24B)
3.e Idealised Me refined as rotating group:
 C17(H17G,H17H,H17I), C17B(H17D,H17E,H17F), C34B(H34D,H34E,H34F), C18(H18G,
 H18H,H18I), C18B(H18D,H18E,H18F), C18A(H18A,H18B,H18C), C17A(H17A,H17B,H17C),
 C11B(H11D,H11E,H11F), C34A(H34A,H34B,H34C), C27A(H27A,H27B,H27C), C32B(H32D,
 H32E,H32F), C31A(H31A,H31B,H31C), C26A(H26A,H26B,H26C), C31B(H31D,H31E,H31F),
 C11(H11G,H11H,H11I), C32A(H32A,H32B,H32C), C11A(H11A,H11B,H11C), C32(H32G,H32H,
 H32I), C27B(H27D,H27E,H27F), C31(H31G,H31H,H31I), C27(H27G,H27H,H27I),
 C29A(H29A,H29B,H29C), C26(H26G,H26H,H26I), C30(H30G,H30H,H30I), C29B(H29D,H29E,
 H29F), C30A(H30A,H30B,H30C), C29(H29G,H29H,H29I), C30B(H30D,H30E,H30F),
 C34(H34G,H34H,H34I), C26B(H26D,H26E,H26F)
;
_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
Y1A Y 0.62504(3) 0.59000(3) 0.75740(3) 0.04331(16) Uani 1 1 d . . . . .
Y1B Y 0.79949(3) 0.23920(3) 0.82391(3) 0.04011(16) Uani 1 1 d . . . . .
Y1 Y 1.17080(4) 0.85706(3) 0.60446(3) 0.04701(17) Uani 1 1 d . . . . .
Si1B Si 1.05873(11) 0.34624(10) 0.84814(10) 0.0612(5) Uani 1 1 d . . . . .
Si1A Si 0.36769(11) 0.51714(10) 0.65641(10) 0.0669(5) Uani 1 1 d . . . . .
Si1 Si 0.97781(14) 0.83922(11) 0.46060(11) 0.0811(6) Uani 1 1 d . . . . .
O1B O 0.7226(2) 0.1726(2) 0.69748(17) 0.0478(10) Uani 1 1 d . . . . .
O1A O 0.6643(2) 0.5356(2) 0.8323(2) 0.0518(10) Uani 1 1 d . . . . .
O1 O 1.1369(3) 0.7226(2) 0.5477(2) 0.0634(11) Uani 1 1 d . . . . .
N2B N 0.7955(3) 0.1501(2) 0.8640(2) 0.0450(12) Uani 1 1 d . . . . .
N1B N 0.8180(3) 0.3115(2) 0.9514(2) 0.0389(11) Uani 1 1 d . . . . .
N3B N 0.5961(3) 0.2816(2) 0.7742(2) 0.0422(11) Uani 1 1 d . . . . .
N3A N 0.8071(3) 0.4974(2) 0.7260(2) 0.0440(11) Uani 1 1 d . . . . .
N2A N 0.6518(3) 0.7195(2) 0.8364(2) 0.0414(11) Uani 1 1 d . . . . .
N2 N 1.1782(3) 0.9017(2) 0.7301(2) 0.0427(11) Uani 1 1 d . . . . .
N1 N 1.2600(3) 0.9795(2) 0.6501(3) 0.0478(12) Uani 1 1 d . . . . .
N1A N 0.6437(3) 0.6396(3) 0.6768(2) 0.0438(11) Uani 1 1 d . . . . .
C1B C 0.6731(4) 0.3023(3) 0.8299(3) 0.0430(14) Uani 1 1 d . . . . .
N3 N 1.3249(4) 0.7574(3) 0.4964(3) 0.0581(13) Uani 1 1 d . . . . .
C2B C 0.6467(3) 0.3525(3) 0.8945(3) 0.0392(14) Uani 1 1 d . . . . .
C14B C 0.8332(4) 0.2976(3) 1.0073(3) 0.0482(15) Uani 1 1 d . . . . .
C15A C 0.6387(4) 0.7691(3) 0.7513(3) 0.0517(15) Uani 1 1 d . . . . .
H15A H 0.630413 0.811894 0.748533 0.062 Uiso 1 1 calc R U . . .
C16 C 1.2059(4) 0.9727(4) 0.7863(3) 0.0502(15) Uani 1 1 d . . . . .
C2A C 0.7930(4) 0.5422(3) 0.6472(3) 0.0426(14) Uani 1 1 d . . . . .
C9B C 0.5935(4) 0.2337(3) 0.6944(3) 0.0572(17) Uani 1 1 d . . . . .
H9BA H 0.568448 0.256940 0.667801 0.069 Uiso 1 1 calc R U . . .
H9BB H 0.550708 0.184723 0.678674 0.069 Uiso 1 1 calc R U . . .
C19 C 1.1459(4) 0.8398(3) 0.7460(3) 0.0462(15) Uani 1 1 d . . . . .
C20 C 1.2129(4) 0.8063(3) 0.7628(3) 0.0521(16) Uani 1 1 d . . . . .
C8B C 0.5243(4) 0.3164(3) 0.8021(3) 0.0442(15) Uani 1 1 d . . . . .
C24A C 0.7655(4) 0.7521(3) 0.9450(3) 0.0498(15) Uani 1 1 d . . . . .
C16B C 0.8107(4) 0.1552(3) 0.9313(4) 0.0524(16) Uani 1 1 d . . . . .
C8A C 0.8888(4) 0.4942(3) 0.6956(3) 0.0455(15) Uani 1 1 d . . . . .
C16A C 0.6494(4) 0.7768(3) 0.8224(3) 0.0511(15) Uani 1 1 d . . . . .
C14A C 0.6386(3) 0.7053(4) 0.6828(3) 0.0467(15) Uani 1 1 d . . . . .
C10B C 0.6892(4) 0.2220(3) 0.6743(3) 0.0551(16) Uani 1 1 d . . . . .
H10C H 0.685895 0.200539 0.621078 0.066 Uiso 1 1 calc R U . . .
H10D H 0.734565 0.270738 0.696958 0.066 Uiso 1 1 calc R U . . .
C3A C 0.8818(4) 0.5224(3) 0.6441(3) 0.0468(15) Uani 1 1 d . . . . .
C1A C 0.7463(4) 0.5281(3) 0.6982(3) 0.0444(14) Uani 1 1 d . . . . .
C15B C 0.8327(4) 0.2240(3) 0.9966(3) 0.0515(16) Uani 1 1 d . . . . .
H15B H 0.849521 0.221129 1.039254 0.062 Uiso 1 1 calc R U . . .
C13B C 0.8108(3) 0.3884(3) 0.9677(3) 0.0498(15) Uani 1 1 d . . . . .
H13C H 0.836711 0.399973 0.930631 0.060 Uiso 1 1 calc R U . . .
H13D H 0.848397 0.424762 1.015376 0.060 Uiso 1 1 calc R U . . .
C12A C 0.7548(4) 0.5709(3) 0.5981(3) 0.0523(15) Uani 1 1 d . . . . .
H12A H 0.758181 0.536441 0.547118 0.063 Uiso 1 1 calc R U . . .
H12B H 0.795003 0.619953 0.610628 0.063 Uiso 1 1 calc R U . . .
C14 C 1.2718(4) 1.0401(3) 0.7150(3) 0.0473(15) Uani 1 1 d . . . . .
C3B C 0.5542(4) 0.3609(3) 0.8788(3) 0.0437(14) Uani 1 1 d . . . . .
C15 C 1.2457(4) 1.0353(3) 0.7777(3) 0.0533(16) Uani 1 1 d . . . . .
H15 H 1.256843 1.081585 0.820578 0.064 Uiso 1 1 calc R U . . .
C19A C 0.6722(4) 0.7367(3) 0.9125(3) 0.0458(15) Uani 1 1 d . . . . .
C12B C 0.7081(4) 0.3965(3) 0.9689(3) 0.0543(16) Uani 1 1 d . . . . .
H12C H 0.680424 0.379713 1.002211 0.065 Uiso 1 1 calc R U . . .
H12D H 0.708285 0.449709 0.988426 0.065 Uiso 1 1 calc R U . . .
C2 C 1.3807(4) 0.8810(3) 0.5399(3) 0.0516(15) Uani 1 1 d . . . . .
C17 C 1.3155(4) 1.1193(3) 0.7274(3) 0.0658(18) Uani 1 1 d . . . . .
H17G H 1.272292 1.134533 0.703211 0.099 Uiso 1 1 calc R U . . .
H17H H 1.373744 1.119443 0.707234 0.099 Uiso 1 1 calc R U . . .
H17I H 1.328216 1.154131 0.779389 0.099 Uiso 1 1 calc R U . . .
C1 C 1.2994(4) 0.8284(3) 0.5328(3) 0.0494(15) Uani 1 1 d . . . . .
C19B C 0.7652(3) 0.07596(18) 0.80174(19) 0.0630(17) Uani 1 1 d G U . . .
C20B C 0.8289(3) 0.0450(2) 0.7551(3) 0.0747(19) Uani 1 1 d G U . . .
C21B C 0.7980(4) -0.0251(3) 0.6921(2) 0.099(2) Uani 1 1 d G U . . .
H21B H 0.840647 -0.045809 0.660930 0.119 Uiso 1 1 calc R U . . .
C22B C 0.7035(4) -0.06410(18) 0.6759(2) 0.111(3) Uani 1 1 d G U . . .
H22B H 0.682887 -0.110960 0.633745 0.134 Uiso 1 1 calc R U . . .
C23B C 0.6398(3) -0.0331(3) 0.7225(3) 0.100(2) Uani 1 1 d G U . . .
H23B H 0.576599 -0.059226 0.711611 0.121 Uiso 1 1 calc R U . . .
C24B C 0.6707(3) 0.0369(3) 0.7854(2) 0.082(2) Uani 1 1 d G U . . .
C3 C 1.4543(4) 0.8427(4) 0.5094(3) 0.0569(17) Uani 1 1 d . . . . .
C24 C 1.0487(4) 0.8103(3) 0.7398(3) 0.0520(15) Uani 1 1 d . . . . .
C5A C 1.0354(4) 0.5000(3) 0.6163(4) 0.0685(19) Uani 1 1 d . . . . .
H5A H 1.085339 0.502030 0.590157 0.082 Uiso 1 1 calc R U . . .
C4A C 0.9566(4) 0.5239(3) 0.6043(3) 0.0574(16) Uani 1 1 d . . . . .
H4A H 0.953328 0.541105 0.569734 0.069 Uiso 1 1 calc R U . . .
C23A C 0.7834(4) 0.7631(3) 1.0169(3) 0.0669(18) Uani 1 1 d . . . . .
H23A H 0.845602 0.773931 1.038915 0.080 Uiso 1 1 calc R U . . .
C9A C 0.7869(4) 0.4689(3) 0.7778(3) 0.0611(17) Uani 1 1 d . . . . .
H9AA H 0.828010 0.502731 0.824528 0.073 Uiso 1 1 calc R U . . .
H9AB H 0.801373 0.419615 0.759130 0.073 Uiso 1 1 calc R U . . .
C4B C 0.4915(4) 0.4044(3) 0.9210(3) 0.0582(17) Uani 1 1 d . . . . .
H4B H 0.507666 0.434619 0.971972 0.070 Uiso 1 1 calc R U . . .
C22A C 0.7110(5) 0.7583(3) 1.0555(3) 0.072(2) Uani 1 1 d . . . . .
H22A H 0.723962 0.765263 1.103181 0.087 Uiso 1 1 calc R U . . .
C33B C 0.9341(3) 0.3112(3) 0.8046(3) 0.0547(16) Uani 1 1 d . . . . .
H33C H 0.936682 0.282282 0.752264 0.066 Uiso 1 1 calc R U . . .
H33D H 0.914694 0.356268 0.810441 0.066 Uiso 1 1 calc R U . . .
C10 C 1.1591(5) 0.6866(3) 0.4731(3) 0.081(2) Uani 1 1 d . . . . .
H10E H 1.144155 0.714260 0.447863 0.098 Uiso 1 1 calc R U . . .
H10F H 1.119671 0.635403 0.446337 0.098 Uiso 1 1 calc R U . . .
C7B C 0.4386(4) 0.3136(3) 0.7663(3) 0.0618(17) Uani 1 1 d . . . . .
H7B H 0.420833 0.283522 0.715428 0.074 Uiso 1 1 calc R U . . .
C10A C 0.6852(4) 0.4618(3) 0.7909(3) 0.0584(17) Uani 1 1 d . . . . .
H10A H 0.643535 0.433698 0.743659 0.070 Uiso 1 1 calc R U . . .
H10B H 0.672978 0.433526 0.817931 0.070 Uiso 1 1 calc R U . . .
C8 C 1.4154(5) 0.7652(4) 0.4829(3) 0.0607(17) Uani 1 1 d . . . . .
C21 C 1.1808(5) 0.7420(4) 0.7704(3) 0.0681(19) Uani 1 1 d . . . . .
H21 H 1.224862 0.719556 0.781593 0.082 Uiso 1 1 calc R U . . .
C7A C 0.9676(4) 0.4691(3) 0.7069(3) 0.0607(17) Uani 1 1 d . . . . .
H7A H 0.971116 0.450266 0.740200 0.073 Uiso 1 1 calc R U . . .
C25A C 0.8493(4) 0.7569(4) 0.9035(3) 0.0636(18) Uani 1 1 d . . . . .
H25A H 0.824853 0.754906 0.857312 0.076 Uiso 1 1 calc R U . . .
C13A C 0.6529(4) 0.5785(3) 0.6043(3) 0.0548(16) Uani 1 1 d . . . . .
H13A H 0.629941 0.588761 0.565625 0.066 Uiso 1 1 calc R U . . .
H13B H 0.613468 0.530825 0.596505 0.066 Uiso 1 1 calc R U . . .
C13 C 1.2952(4) 0.9883(3) 0.5877(3) 0.0596(17) Uani 1 1 d . . . . .
H13E H 1.303835 1.040776 0.598710 0.072 Uiso 1 1 calc R U . . .
H13F H 1.248003 0.957572 0.543667 0.072 Uiso 1 1 calc R U . . .
C33A C 0.4751(3) 0.5052(3) 0.6971(3) 0.0597(17) Uani 1 1 d . . . . .
H33A H 0.489831 0.461381 0.657105 0.072 Uiso 1 1 calc R U . . .
H33B H 0.453271 0.488806 0.732205 0.072 Uiso 1 1 calc R U . . .
C33 C 1.0377(4) 0.8806(3) 0.5539(3) 0.0652(18) Uani 1 1 d . . . . .
H33E H 0.987998 0.873610 0.581535 0.078 Uiso 1 1 calc R U . . .
H33F H 1.054941 0.934545 0.570021 0.078 Uiso 1 1 calc R U . . .
C21A C 0.6200(5) 0.7434(3) 1.0240(3) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.571299 0.740446 1.051002 0.087 Uiso 1 1 calc R U . . .
C23 C 1.0205(4) 0.7454(3) 0.7479(3) 0.0666(18) Uani 1 1 d . . . . .
H23 H 0.956208 0.725145 0.743764 0.080 Uiso 1 1 calc R U . . .
C12 C 1.3887(4) 0.9649(3) 0.5723(3) 0.0631(18) Uani 1 1 d . . . . .
H12E H 1.414922 0.981576 0.538460 0.076 Uiso 1 1 calc R U . . .
H12F H 1.432954 0.990906 0.618171 0.076 Uiso 1 1 calc R U . . .
C17B C 0.8554(4) 0.3604(3) 1.0876(3) 0.0737(19) Uani 1 1 d . . . . .
H17D H 0.857364 0.338311 1.119891 0.111 Uiso 1 1 calc R U . . .
H17E H 0.807097 0.388410 1.097909 0.111 Uiso 1 1 calc R U . . .
H17F H 0.915815 0.393800 1.095506 0.111 Uiso 1 1 calc R U . . .
C4 C 1.5473(5) 0.8666(4) 0.5004(3) 0.079(2) Uani 1 1 d . . . . .
H4 H 1.574204 0.917606 0.516943 0.095 Uiso 1 1 calc R U . . .
C6A C 1.0411(4) 0.4730(3) 0.6670(4) 0.076(2) Uani 1 1 d . . . . .
H6A H 1.094912 0.457222 0.674356 0.091 Uiso 1 1 calc R U . . .
C34B C 1.1295(4) 0.4210(3) 0.8290(3) 0.078(2) Uani 1 1 d . . . . .
H34D H 1.135314 0.399223 0.777484 0.117 Uiso 1 1 calc R U . . .
H34E H 1.191492 0.440487 0.858071 0.117 Uiso 1 1 calc R U . . .
H34F H 1.097820 0.461507 0.841709 0.117 Uiso 1 1 calc R U . . .
C9 C 1.2599(5) 0.6836(3) 0.4719(4) 0.086(2) Uani 1 1 d . . . . .
H9A H 1.277136 0.662858 0.503492 0.103 Uiso 1 1 calc R U . . .
H9B H 1.267579 0.649462 0.421974 0.103 Uiso 1 1 calc R U . . .
C25 C 0.9730(4) 0.8458(4) 0.7237(4) 0.074(2) Uani 1 1 d . . . . .
H25 H 1.004694 0.889005 0.717678 0.088 Uiso 1 1 calc R U . . .
C18 C 1.1951(4) 0.9870(3) 0.8647(3) 0.076(2) Uani 1 1 d . . . . .
H18G H 1.236135 0.962968 0.879620 0.114 Uiso 1 1 calc R U . . .
H18H H 1.130535 0.966577 0.866011 0.114 Uiso 1 1 calc R U . . .
H18I H 1.211929 1.040587 0.897787 0.114 Uiso 1 1 calc R U . . .
C18B C 0.8032(4) 0.0851(3) 0.9412(3) 0.078(2) Uani 1 1 d . . . . .
H18D H 0.737695 0.062701 0.937898 0.117 Uiso 1 1 calc R U . . .
H18E H 0.836730 0.099228 0.988808 0.117 Uiso 1 1 calc R U . . .
H18F H 0.830487 0.049265 0.903254 0.117 Uiso 1 1 calc R U . . .
C22 C 1.0865(5) 0.7110(3) 0.7619(3) 0.0704(19) Uani 1 1 d . . . . .
H22 H 1.066649 0.666869 0.765540 0.085 Uiso 1 1 calc R U . . .
C5B C 0.4075(4) 0.4008(4) 0.8850(4) 0.076(2) Uani 1 1 d . . . . .
H5B H 0.366549 0.428752 0.912456 0.091 Uiso 1 1 calc R U . . .
C28B C 0.9320(5) 0.0869(3) 0.7693(3) 0.074(2) Uani 1 1 d . . . . .
H28B H 0.933170 0.140030 0.784035 0.089 Uiso 1 1 calc R U . . .
C20A C 0.5973(4) 0.7323(3) 0.9527(3) 0.0625(17) Uani 1 1 d . . . . .
C18A C 0.6615(4) 0.8565(3) 0.8861(3) 0.078(2) Uani 1 1 d . . . . .
H18A H 0.660259 0.891208 0.866832 0.117 Uiso 1 1 calc R U . . .
H18B H 0.721101 0.871177 0.917196 0.117 Uiso 1 1 calc R U . . .
H18C H 0.610802 0.857321 0.914422 0.117 Uiso 1 1 calc R U . . .
C28 C 1.3189(4) 0.8373(4) 0.7712(4) 0.0734(19) Uani 1 1 d . . . . .
H28 H 1.328619 0.889433 0.779260 0.088 Uiso 1 1 calc R U . . .
C17A C 0.6319(4) 0.7186(3) 0.6153(3) 0.0736(19) Uani 1 1 d . . . . .
H17A H 0.574483 0.686415 0.582117 0.110 Uiso 1 1 calc R U . . .
H17B H 0.685450 0.707035 0.590479 0.110 Uiso 1 1 calc R U . . .
H17C H 0.631504 0.770640 0.631202 0.110 Uiso 1 1 calc R U . . .
C11B C 0.6890(4) 0.0944(3) 0.6427(3) 0.075(2) Uani 1 1 d . . . . .
H11D H 0.716109 0.063293 0.657894 0.113 Uiso 1 1 calc R U . . .
H11E H 0.707457 0.087621 0.596249 0.113 Uiso 1 1 calc R U . . .
H11F H 0.621153 0.080113 0.637206 0.113 Uiso 1 1 calc R U . . .
C5 C 1.5990(5) 0.8116(6) 0.4659(4) 0.099(3) Uani 1 1 d . . . . .
H5 H 1.660871 0.826385 0.459348 0.119 Uiso 1 1 calc R U . . .
C25B C 0.5983(4) 0.0709(4) 0.8333(4) 0.091(2) Uani 1 1 d . . . . .
H25B H 0.634587 0.110866 0.880948 0.109 Uiso 1 1 calc R U . . .
C6B C 0.3813(4) 0.3570(4) 0.8090(4) 0.077(2) Uani 1 1 d . . . . .
H6B H 0.324058 0.356947 0.786650 0.092 Uiso 1 1 calc R U . . .
C34A C 0.2836(4) 0.4255(3) 0.5909(3) 0.082(2) Uani 1 1 d . . . . .
H34A H 0.315991 0.395169 0.552747 0.123 Uiso 1 1 calc R U . . .
H34B H 0.231517 0.435251 0.569005 0.123 Uiso 1 1 calc R U . . .
H34C H 0.260181 0.398820 0.617109 0.123 Uiso 1 1 calc R U . . .
C27A C 0.8945(4) 0.6893(4) 0.8836(4) 0.092(2) Uani 1 1 d . . . . .
H27A H 0.922950 0.691906 0.928083 0.138 Uiso 1 1 calc R U . . .
H27B H 0.942153 0.690839 0.853380 0.138 Uiso 1 1 calc R U . . .
H27C H 0.846532 0.642957 0.856999 0.138 Uiso 1 1 calc R U . . .
C32B C 1.0676(4) 0.3883(4) 0.9510(3) 0.114(3) Uani 1 1 d . . . . .
H32D H 1.037890 0.430216 0.969460 0.170 Uiso 1 1 calc R U . . .
H32E H 1.133131 0.405636 0.972963 0.170 Uiso 1 1 calc R U . . .
H32F H 1.036226 0.350567 0.963235 0.170 Uiso 1 1 calc R U . . .
C6 C 1.5587(6) 0.7356(6) 0.4414(4) 0.100(3) Uani 1 1 d . . . . .
H6 H 1.594899 0.700506 0.419142 0.119 Uiso 1 1 calc R U . . .
C31A C 0.3991(4) 0.5699(3) 0.6023(4) 0.100(2) Uani 1 1 d . . . . .
H31A H 0.436656 0.620009 0.635077 0.150 Uiso 1 1 calc R U . . .
H31B H 0.342066 0.573225 0.579651 0.150 Uiso 1 1 calc R U . . .
H31C H 0.434666 0.543301 0.564704 0.150 Uiso 1 1 calc R U . . .
C28A C 0.4940(5) 0.7105(5) 0.9189(4) 0.099(3) Uani 1 1 d . . . . .
H28A H 0.492466 0.714221 0.873019 0.118 Uiso 1 1 calc R U . . .
C26A C 0.9249(4) 0.8307(4) 0.9473(4) 0.103(2) Uani 1 1 d . . . . .
H26A H 0.895138 0.872632 0.965441 0.154 Uiso 1 1 calc R U . . .
H26B H 0.968750 0.836191 0.915714 0.154 Uiso 1 1 calc R U . . .
H26C H 0.958242 0.829832 0.988173 0.154 Uiso 1 1 calc R U . . .
C31B C 1.1213(4) 0.2660(3) 0.8134(4) 0.106(3) Uani 1 1 d . . . . .
H31D H 1.093808 0.229405 0.828294 0.159 Uiso 1 1 calc R U . . .
H31E H 1.187416 0.285662 0.833935 0.159 Uiso 1 1 calc R U . . .
H31F H 1.114491 0.242328 0.760480 0.159 Uiso 1 1 calc R U . . .
C11 C 1.1051(6) 0.6692(3) 0.5729(4) 0.129(3) Uani 1 1 d . U . . .
H11G H 1.105620 0.695532 0.625361 0.193 Uiso 1 1 calc R U . . .
H11H H 1.146519 0.635261 0.561886 0.193 Uiso 1 1 calc R U . . .
H11I H 1.041813 0.640910 0.548539 0.193 Uiso 1 1 calc R U . . .
C32A C 0.3019(4) 0.5745(4) 0.7288(3) 0.105(3) Uani 1 1 d . . . . .
H32A H 0.284512 0.550341 0.758379 0.158 Uiso 1 1 calc R U . . .
H32B H 0.245721 0.578391 0.705587 0.158 Uiso 1 1 calc R U . . .
H32C H 0.341582 0.624239 0.759617 0.158 Uiso 1 1 calc R U . . .
C7 C 1.4671(5) 0.7101(4) 0.4488(3) 0.082(2) Uani 1 1 d . . . . .
H7 H 1.440768 0.658933 0.431956 0.099 Uiso 1 1 calc R U . . .
C11A C 0.6720(5) 0.5594(3) 0.9097(3) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.667174 0.611080 0.935769 0.132 Uiso 1 1 calc R U . . .
H11B H 0.732195 0.555298 0.927003 0.132 Uiso 1 1 calc R U . . .
H11C H 0.621915 0.527729 0.918442 0.132 Uiso 1 1 calc R U . . .
C32 C 0.8908(4) 0.8895(4) 0.4451(4) 0.114(3) Uani 1 1 d . U . . .
H32G H 0.843419 0.892198 0.476522 0.171 Uiso 1 1 calc R U . . .
H32H H 0.860997 0.862337 0.394340 0.171 Uiso 1 1 calc R U . . .
H32I H 0.923352 0.939883 0.456454 0.171 Uiso 1 1 calc R U . . .
C27B C 0.5421(5) 0.1094(4) 0.8026(4) 0.115(3) Uani 1 1 d . U . . .
H27D H 0.584893 0.149498 0.799518 0.172 Uiso 1 1 calc R U . . .
H27E H 0.497659 0.129862 0.834711 0.172 Uiso 1 1 calc R U . . .
H27F H 0.508557 0.072901 0.754207 0.172 Uiso 1 1 calc R U . . .
C31 C 1.0731(5) 0.8425(5) 0.4013(4) 0.143(3) Uani 1 1 d . U . . .
H31G H 1.113953 0.892449 0.423904 0.214 Uiso 1 1 calc R U . . .
H31H H 1.043727 0.830032 0.353024 0.214 Uiso 1 1 calc R U . . .
H31I H 1.109642 0.806531 0.397120 0.214 Uiso 1 1 calc R U . . .
C27 C 0.9159(5) 0.8747(4) 0.7878(4) 0.124(3) Uani 1 1 d . U . . .
H27G H 0.877053 0.904694 0.780552 0.186 Uiso 1 1 calc R U . . .
H27H H 0.958666 0.905159 0.833602 0.186 Uiso 1 1 calc R U . . .
H27I H 0.876222 0.832361 0.789464 0.186 Uiso 1 1 calc R U . . .
C29A C 0.4491(5) 0.6269(5) 0.8974(4) 0.125(3) Uani 1 1 d . . . . .
H29A H 0.482286 0.594386 0.861776 0.188 Uiso 1 1 calc R U . . .
H29B H 0.383621 0.614061 0.876511 0.188 Uiso 1 1 calc R U . . .
H29C H 0.453540 0.620337 0.940685 0.188 Uiso 1 1 calc R U . . .
C26 C 0.9044(5) 0.7905(4) 0.6534(4) 0.129(3) Uani 1 1 d . U . . .
H26G H 0.861721 0.754534 0.662325 0.193 Uiso 1 1 calc R U . . .
H26H H 0.939242 0.764324 0.615051 0.193 Uiso 1 1 calc R U . . .
H26I H 0.868873 0.817773 0.638404 0.193 Uiso 1 1 calc R U . . .
C30 C 1.3574(4) 0.7919(4) 0.7004(4) 0.117(3) Uani 1 1 d . . . . .
H30G H 1.340461 0.739114 0.687007 0.175 Uiso 1 1 calc R U . . .
H30H H 1.425236 0.809032 0.708560 0.175 Uiso 1 1 calc R U . . .
H30I H 1.330764 0.799176 0.661267 0.175 Uiso 1 1 calc R U . . .
C29B C 0.9893(5) 0.0854(4) 0.8328(4) 0.112(3) Uani 1 1 d . . . . .
H29D H 0.969898 0.116709 0.878668 0.168 Uiso 1 1 calc R U . . .
H29E H 1.055553 0.104286 0.834576 0.168 Uiso 1 1 calc R U . . .
H29F H 0.978255 0.034322 0.824967 0.168 Uiso 1 1 calc R U . . .
C30A C 0.4344(5) 0.7613(5) 0.9665(5) 0.162(4) Uani 1 1 d . . . . .
H30A H 0.425575 0.752804 1.008170 0.243 Uiso 1 1 calc R U . . .
H30B H 0.373824 0.750107 0.938036 0.243 Uiso 1 1 calc R U . . .
H30C H 0.465982 0.813339 0.983585 0.243 Uiso 1 1 calc R U . . .
C29 C 1.3753(5) 0.8399(4) 0.8369(4) 0.129(3) Uani 1 1 d . . . . .
H29G H 1.352911 0.870602 0.881476 0.194 Uiso 1 1 calc R U . . .
H29H H 1.441278 0.861178 0.840254 0.194 Uiso 1 1 calc R U . . .
H29I H 1.367417 0.789415 0.830503 0.194 Uiso 1 1 calc R U . . .
C30B C 0.9850(6) 0.0581(4) 0.7036(4) 0.147(3) Uani 1 1 d . . . . .
H30D H 0.982325 0.005318 0.686269 0.221 Uiso 1 1 calc R U . . .
H30E H 1.049963 0.086195 0.718331 0.221 Uiso 1 1 calc R U . . .
H30F H 0.956053 0.064524 0.664592 0.221 Uiso 1 1 calc R U . . .
C34 C 0.9156(6) 0.7407(4) 0.4249(5) 0.188(4) Uani 1 1 d . U . . .
H34G H 0.958431 0.712891 0.431408 0.282 Uiso 1 1 calc R U . . .
H34H H 0.891979 0.719275 0.373276 0.282 Uiso 1 1 calc R U . . .
H34I H 0.863540 0.737842 0.451219 0.282 Uiso 1 1 calc R U . . .
C26B C 0.5292(6) 0.0162(5) 0.8505(6) 0.185(4) Uani 1 1 d . U . . .
H26D H 0.490539 -0.023460 0.805484 0.277 Uiso 1 1 calc R U . . .
H26E H 0.489367 0.043352 0.883703 0.277 Uiso 1 1 calc R U . . .
H26F H 0.564286 -0.005401 0.873127 0.277 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
Y1A O1A 2.378(3) . ?
Y1A N2A 2.325(4) . ?
Y1A N1A 2.308(4) . ?
Y1A C1A 2.415(5) . ?
Y1A C33A 2.374(5) . ?
Y1B O1B 2.403(3) . ?
Y1B N2B 2.311(4) . ?
Y1B N1B 2.319(4) . ?
Y1B C1B 2.412(5) . ?
Y1B C33B 2.382(5) . ?
Y1 O1 2.376(4) . ?
Y1 N2 2.304(4) . ?
Y1 N1 2.308(4) . ?
Y1 C1 2.431(5) . ?
Y1 C33 2.381(5) . ?
Si1B C33B 1.834(5) . ?
Si1B C34B 1.883(5) . ?
Si1B C32B 1.872(6) . ?
Si1B C31B 1.891(6) . ?
Si1A C33A 1.842(5) . ?
Si1A C34A 1.867(5) . ?
Si1A C31A 1.890(6) . ?
Si1A C32A 1.863(6) . ?
Si1 C33 1.798(5) . ?
Si1 C32 1.873(6) . ?
Si1 C31 1.902(7) . ?
Si1 C34 1.818(7) . ?
O1B C10B 1.443(5) . ?
O1B C11B 1.437(5) . ?
O1A C10A 1.454(5) . ?
O1A C11A 1.430(6) . ?
O1 C10 1.452(6) . ?
O1 C11 1.422(6) . ?
N2B C16B 1.344(6) . ?
N2B C19B 1.431(5) . ?
N1B C14B 1.324(6) . ?
N1B C13B 1.474(6) . ?
N3B C1B 1.413(6) . ?
N3B C9B 1.473(6) . ?
N3B C8B 1.374(6) . ?
N3A C8A 1.367(6) . ?
N3A C1A 1.409(6) . ?
N3A C9A 1.448(6) . ?
N2A C16A 1.333(6) . ?
N2A C19A 1.441(6) . ?
N2 C16 1.342(6) . ?
N2 C19 1.449(6) . ?
N1 C14 1.316(6) . ?
N1 C13 1.479(6) . ?
N1A C14A 1.308(6) . ?
N1A C13A 1.478(6) . ?
C1B C2B 1.384(6) . ?
N3 C1 1.427(6) . ?
N3 C8 1.353(7) . ?
N3 C9 1.462(7) . ?
C2B C3B 1.427(6) . ?
C2B C12B 1.502(6) . ?
C14B C15B 1.414(7) . ?
C14B C17B 1.528(7) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.396(7) . ?
C15A C14A 1.416(7) . ?
C16 C15 1.392(7) . ?
C16 C18 1.525(7) . ?
C2A C3A 1.419(7) . ?
C2A C1A 1.383(6) . ?
C2A C12A 1.512(6) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.502(6) . ?
C19 C20 1.403(7) . ?
C19 C24 1.402(7) . ?
C20 C21 1.390(7) . ?
C20 C28 1.519(7) . ?
C8B C3B 1.407(7) . ?
C8B C7B 1.395(7) . ?
C24A C19A 1.393(7) . ?
C24A C23A 1.394(7) . ?
C24A C25A 1.535(7) . ?
C16B C15B 1.395(7) . ?
C16B C18B 1.521(7) . ?
C8A C3A 1.427(7) . ?
C8A C7A 1.390(7) . ?
C16A C18A 1.522(7) . ?
C14A C17A 1.534(6) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C3A C4A 1.398(7) . ?
C15B H15B 0.9300 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C13B C12B 1.532(6) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.522(6) . ?
C14 C15 1.402(7) . ?
C14 C17 1.520(7) . ?
C3B C4B 1.432(6) . ?
C15 H15 0.9300 . ?
C19A C20A 1.414(7) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C2 C1 1.390(7) . ?
C2 C3 1.445(7) . ?
C2 C12 1.504(7) . ?
C17 H17G 0.9600 . ?
C17 H17H 0.9600 . ?
C17 H17I 0.9600 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B C28B 1.520(7) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.520(7) . ?
C3 C8 1.402(7) . ?
C3 C4 1.398(7) . ?
C24 C23 1.399(7) . ?
C24 C25 1.526(7) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.378(7) . ?
C5A C6A 1.393(8) . ?
C4A H4A 0.9300 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.364(7) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.507(6) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.368(7) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.358(7) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C10 H10E 0.9700 . ?
C10 H10F 0.9700 . ?
C10 C9 1.478(8) . ?
C7B H7B 0.9300 . ?
C7B C6B 1.375(7) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C8 C7 1.404(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(7) . ?
C7A H7A 0.9300 . ?
C7A C6A 1.391(7) . ?
C25A H25A 0.9800 . ?
C25A C27A 1.533(7) . ?
C25A C26A 1.526(7) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13 H13E 0.9700 . ?
C13 H13F 0.9700 . ?
C13 C12 1.524(7) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33 H33E 0.9700 . ?
C33 H33F 0.9700 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.392(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.383(7) . ?
C12 H12E 0.9700 . ?
C12 H12F 0.9700 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.404(9) . ?
C6A H6A 0.9300 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C25 H25 0.9800 . ?
C25 C27 1.537(8) . ?
C25 C26 1.516(8) . ?
C18 H18G 0.9600 . ?
C18 H18H 0.9600 . ?
C18 H18I 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C22 H22 0.9300 . ?
C5B H5B 0.9300 . ?
C5B C6B 1.389(8) . ?
C28B H28B 0.9800 . ?
C28B C29B 1.529(7) . ?
C28B C30B 1.522(7) . ?
C20A C28A 1.516(8) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C30 1.529(8) . ?
C28 C29 1.521(8) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.385(9) . ?
C25B H25B 0.9800 . ?
C25B C27B 1.527(7) . ?
C25B C26B 1.534(8) . ?
C6B H6B 0.9300 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.378(9) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C28A H28A 0.9800 . ?
C28A C29A 1.550(9) . ?
C28A C30A 1.510(8) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C11 H11G 0.9600 . ?
C11 H11H 0.9600 . ?
C11 H11I 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C7 H7 0.9300 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C32 H32G 0.9600 . ?
C32 H32H 0.9600 . ?
C32 H32I 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C31 H31G 0.9600 . ?
C31 H31H 0.9600 . ?
C31 H31I 0.9600 . ?
C27 H27G 0.9600 . ?
C27 H27H 0.9600 . ?
C27 H27I 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C26 H26G 0.9600 . ?
C26 H26H 0.9600 . ?
C26 H26I 0.9600 . ?
C30 H30G 0.9600 . ?
C30 H30H 0.9600 . ?
C30 H30I 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C29 H29G 0.9600 . ?
C29 H29H 0.9600 . ?
C29 H29I 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C34 H34G 0.9600 . ?
C34 H34H 0.9600 . ?
C34 H34I 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 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
O1A Y1A C1A 77.89(15) . . ?
N2A Y1A O1A 106.03(14) . . ?
N2A Y1A C1A 123.87(15) . . ?
N2A Y1A C33A 126.01(15) . . ?
N1A Y1A O1A 158.61(13) . . ?
N1A Y1A N2A 77.73(15) . . ?
N1A Y1A C1A 82.61(17) . . ?
N1A Y1A C33A 97.12(16) . . ?
C33A Y1A O1A 97.26(15) . . ?
C33A Y1A C1A 108.17(17) . . ?
O1B Y1B C1B 78.45(15) . . ?
N2B Y1B O1B 106.99(14) . . ?
N2B Y1B N1B 77.12(15) . . ?
N2B Y1B C1B 123.29(16) . . ?
N2B Y1B C33B 128.15(16) . . ?
N1B Y1B O1B 158.66(12) . . ?
N1B Y1B C1B 81.92(16) . . ?
N1B Y1B C33B 97.37(16) . . ?
C33B Y1B O1B 96.09(15) . . ?
C33B Y1B C1B 106.28(17) . . ?
O1 Y1 C1 77.69(16) . . ?
O1 Y1 C33 103.21(17) . . ?
N2 Y1 O1 107.40(15) . . ?
N2 Y1 N1 78.52(16) . . ?
N2 Y1 C1 127.15(16) . . ?
N2 Y1 C33 111.60(16) . . ?
N1 Y1 O1 158.06(14) . . ?
N1 Y1 C1 82.01(17) . . ?
N1 Y1 C33 93.65(17) . . ?
C33 Y1 C1 118.30(18) . . ?
C33B Si1B C34B 114.6(2) . . ?
C33B Si1B C32B 110.4(3) . . ?
C33B Si1B C31B 110.2(3) . . ?
C34B Si1B C31B 105.8(3) . . ?
C32B Si1B C34B 106.9(3) . . ?
C32B Si1B C31B 108.7(3) . . ?
C33A Si1A C34A 113.4(3) . . ?
C33A Si1A C31A 111.0(3) . . ?
C33A Si1A C32A 111.8(3) . . ?
C34A Si1A C31A 106.3(3) . . ?
C32A Si1A C34A 108.1(3) . . ?
C32A Si1A C31A 105.9(3) . . ?
C33 Si1 C32 115.6(3) . . ?
C33 Si1 C31 106.7(3) . . ?
C33 Si1 C34 112.6(4) . . ?
C32 Si1 C31 106.6(3) . . ?
C34 Si1 C32 107.1(4) . . ?
C34 Si1 C31 107.8(4) . . ?
C10B O1B Y1B 112.3(3) . . ?
C11B O1B Y1B 135.5(3) . . ?
C11B O1B C10B 111.4(4) . . ?
C10A O1A Y1A 113.7(3) . . ?
C11A O1A Y1A 134.1(3) . . ?
C11A O1A C10A 112.2(4) . . ?
C10 O1 Y1 114.2(3) . . ?
C11 O1 Y1 133.6(4) . . ?
C11 O1 C10 112.0(4) . . ?
C16B N2B Y1B 133.2(4) . . ?
C16B N2B C19B 117.8(4) . . ?
C19B N2B Y1B 108.9(3) . . ?
C14B N1B Y1B 134.0(4) . . ?
C14B N1B C13B 118.6(4) . . ?
C13B N1B Y1B 107.4(3) . . ?
C1B N3B C9B 125.5(4) . . ?
C8B N3B C1B 112.1(4) . . ?
C8B N3B C9B 122.3(4) . . ?
C8A N3A C1A 111.8(4) . . ?
C8A N3A C9A 122.2(5) . . ?
C1A N3A C9A 125.9(4) . . ?
C16A N2A Y1A 131.0(4) . . ?
C16A N2A C19A 117.9(5) . . ?
C19A N2A Y1A 111.1(3) . . ?
C16 N2 Y1 130.4(4) . . ?
C16 N2 C19 119.1(4) . . ?
C19 N2 Y1 110.5(3) . . ?
C14 N1 Y1 132.1(4) . . ?
C14 N1 C13 118.9(5) . . ?
C13 N1 Y1 108.3(3) . . ?
C14A N1A Y1A 132.4(4) . . ?
C14A N1A C13A 119.0(5) . . ?
C13A N1A Y1A 108.2(3) . . ?
N3B C1B Y1B 128.0(4) . . ?
C2B C1B Y1B 125.1(4) . . ?
C2B C1B N3B 104.7(4) . . ?
C1 N3 C9 124.6(5) . . ?
C8 N3 C1 112.4(5) . . ?
C8 N3 C9 122.9(6) . . ?
C1B C2B C3B 109.7(5) . . ?
C1B C2B C12B 125.8(5) . . ?
C3B C2B C12B 124.4(5) . . ?
N1B C14B C15B 122.3(5) . . ?
N1B C14B C17B 122.2(5) . . ?
C15B C14B C17B 115.5(5) . . ?
C16A C15A H15A 115.5 . . ?
C16A C15A C14A 129.1(5) . . ?
C14A C15A H15A 115.5 . . ?
N2 C16 C15 123.7(5) . . ?
N2 C16 C18 119.3(5) . . ?
C15 C16 C18 117.0(5) . . ?
C3A C2A C12A 123.4(5) . . ?
C1A C2A C3A 110.6(5) . . ?
C1A C2A C12A 125.9(5) . . ?
N3B C9B H9BA 109.0 . . ?
N3B C9B H9BB 109.0 . . ?
N3B C9B C10B 113.0(4) . . ?
H9BA C9B H9BB 107.8 . . ?
C10B C9B H9BA 109.0 . . ?
C10B C9B H9BB 109.0 . . ?
C20 C19 N2 119.1(5) . . ?
C24 C19 N2 120.4(5) . . ?
C24 C19 C20 120.3(5) . . ?
C19 C20 C28 121.9(5) . . ?
C21 C20 C19 118.7(5) . . ?
C21 C20 C28 119.4(6) . . ?
N3B C8B C3B 106.2(5) . . ?
N3B C8B C7B 130.4(6) . . ?
C7B C8B C3B 123.4(5) . . ?
C19A C24A C23A 119.4(5) . . ?
C19A C24A C25A 121.6(5) . . ?
C23A C24A C25A 119.0(5) . . ?
N2B C16B C15B 123.2(5) . . ?
N2B C16B C18B 121.6(5) . . ?
C15B C16B C18B 115.2(5) . . ?
N3A C8A C3A 106.8(5) . . ?
N3A C8A C7A 131.5(6) . . ?
C7A C8A C3A 121.7(5) . . ?
N2A C16A C15A 123.8(5) . . ?
N2A C16A C18A 119.8(5) . . ?
C15A C16A C18A 116.4(5) . . ?
N1A C14A C15A 122.9(5) . . ?
N1A C14A C17A 122.0(5) . . ?
C15A C14A C17A 115.1(5) . . ?
O1B C10B C9B 112.8(4) . . ?
O1B C10B H10C 109.0 . . ?
O1B C10B H10D 109.0 . . ?
C9B C10B H10C 109.0 . . ?
C9B C10B H10D 109.0 . . ?
H10C C10B H10D 107.8 . . ?
C2A C3A C8A 105.9(5) . . ?
C4A C3A C2A 135.9(6) . . ?
C4A C3A C8A 118.2(5) . . ?
N3A C1A Y1A 127.1(4) . . ?
C2A C1A Y1A 123.9(4) . . ?
C2A C1A N3A 104.8(4) . . ?
C14B C15B H15B 115.4 . . ?
C16B C15B C14B 129.3(5) . . ?
C16B C15B H15B 115.4 . . ?
N1B C13B H13C 109.2 . . ?
N1B C13B H13D 109.2 . . ?
N1B C13B C12B 112.2(4) . . ?
H13C C13B H13D 107.9 . . ?
C12B C13B H13C 109.2 . . ?
C12B C13B H13D 109.2 . . ?
C2A C12A H12A 108.8 . . ?
C2A C12A H12B 108.8 . . ?
C2A C12A C13A 113.9(4) . . ?
H12A C12A H12B 107.7 . . ?
C13A C12A H12A 108.8 . . ?
C13A C12A H12B 108.8 . . ?
N1 C14 C15 121.9(5) . . ?
N1 C14 C17 122.4(5) . . ?
C15 C14 C17 115.7(5) . . ?
C2B C3B C4B 135.5(6) . . ?
C8B C3B C2B 107.3(5) . . ?
C8B C3B C4B 117.1(5) . . ?
C16 C15 C14 130.7(5) . . ?
C16 C15 H15 114.7 . . ?
C14 C15 H15 114.7 . . ?
C24A C19A N2A 120.1(5) . . ?
C24A C19A C20A 119.5(5) . . ?
C20A C19A N2A 120.1(5) . . ?
C2B C12B C13B 114.0(4) . . ?
C2B C12B H12C 108.8 . . ?
C2B C12B H12D 108.8 . . ?
C13B C12B H12C 108.8 . . ?
C13B C12B H12D 108.8 . . ?
H12C C12B H12D 107.7 . . ?
C1 C2 C3 109.7(5) . . ?
C1 C2 C12 124.7(5) . . ?
C3 C2 C12 125.6(6) . . ?
C14 C17 H17G 109.5 . . ?
C14 C17 H17H 109.5 . . ?
C14 C17 H17I 109.5 . . ?
H17G C17 H17H 109.5 . . ?
H17G C17 H17I 109.5 . . ?
H17H C17 H17I 109.5 . . ?
N3 C1 Y1 127.6(4) . . ?
C2 C1 Y1 125.2(4) . . ?
C2 C1 N3 104.0(5) . . ?
C20B C19B N2B 120.0(4) . . ?
C20B C19B C24B 120.0 . . ?
C24B C19B N2B 119.8(4) . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B C28B 121.7(4) . . ?
C21B C20B C28B 118.2(4) . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C19B C24B C25B 121.3(4) . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B C25B 118.6(4) . . ?
C8 C3 C2 106.4(6) . . ?
C4 C3 C2 134.2(7) . . ?
C4 C3 C8 119.4(6) . . ?
C19 C24 C25 122.5(5) . . ?
C23 C24 C19 118.5(5) . . ?
C23 C24 C25 119.0(6) . . ?
C4A C5A H5A 119.6 . . ?
C4A C5A C6A 120.8(6) . . ?
C6A C5A H5A 119.6 . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.2(6) . . ?
C5A C4A H4A 119.9 . . ?
C24A C23A H23A 119.5 . . ?
C22A C23A C24A 121.0(6) . . ?
C22A C23A H23A 119.5 . . ?
N3A C9A H9AA 108.9 . . ?
N3A C9A H9AB 108.9 . . ?
N3A C9A C10A 113.3(4) . . ?
H9AA C9A H9AB 107.7 . . ?
C10A C9A H9AA 108.9 . . ?
C10A C9A H9AB 108.9 . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B C3B 118.8(6) . . ?
C5B C4B H4B 120.6 . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A C23A 119.9(6) . . ?
C21A C22A H22A 120.1 . . ?
Y1B C33B H33C 104.1 . . ?
Y1B C33B H33D 104.1 . . ?
Si1B C33B Y1B 132.5(3) . . ?
Si1B C33B H33C 104.1 . . ?
Si1B C33B H33D 104.1 . . ?
H33C C33B H33D 105.5 . . ?
O1 C10 H10E 109.1 . . ?
O1 C10 H10F 109.1 . . ?
O1 C10 C9 112.5(5) . . ?
H10E C10 H10F 107.8 . . ?
C9 C10 H10E 109.1 . . ?
C9 C10 H10F 109.1 . . ?
C8B C7B H7B 121.3 . . ?
C6B C7B C8B 117.4(6) . . ?
C6B C7B H7B 121.3 . . ?
O1A C10A C9A 111.6(4) . . ?
O1A C10A H10A 109.3 . . ?
O1A C10A H10B 109.3 . . ?
C9A C10A H10A 109.3 . . ?
C9A C10A H10B 109.3 . . ?
H10A C10A H10B 108.0 . . ?
N3 C8 C3 107.5(6) . . ?
N3 C8 C7 130.1(7) . . ?
C3 C8 C7 122.4(7) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(6) . . ?
C22 C21 H21 119.1 . . ?
C8A C7A H7A 120.9 . . ?
C8A C7A C6A 118.1(6) . . ?
C6A C7A H7A 120.9 . . ?
C24A C25A H25A 107.8 . . ?
C27A C25A C24A 111.2(5) . . ?
C27A C25A H25A 107.8 . . ?
C26A C25A C24A 112.3(5) . . ?
C26A C25A H25A 107.8 . . ?
C26A C25A C27A 109.7(5) . . ?
N1A C13A C12A 112.6(4) . . ?
N1A C13A H13A 109.1 . . ?
N1A C13A H13B 109.1 . . ?
C12A C13A H13A 109.1 . . ?
C12A C13A H13B 109.1 . . ?
H13A C13A H13B 107.8 . . ?
N1 C13 H13E 109.1 . . ?
N1 C13 H13F 109.1 . . ?
N1 C13 C12 112.3(5) . . ?
H13E C13 H13F 107.9 . . ?
C12 C13 H13E 109.1 . . ?
C12 C13 H13F 109.1 . . ?
Y1A C33A H33A 104.4 . . ?
Y1A C33A H33B 104.4 . . ?
Si1A C33A Y1A 131.5(3) . . ?
Si1A C33A H33A 104.4 . . ?
Si1A C33A H33B 104.4 . . ?
H33A C33A H33B 105.6 . . ?
Y1 C33 H33E 104.4 . . ?
Y1 C33 H33F 104.4 . . ?
Si1 C33 Y1 131.5(3) . . ?
Si1 C33 H33E 104.4 . . ?
Si1 C33 H33F 104.4 . . ?
H33E C33 H33F 105.6 . . ?
C22A C21A H21A 119.0 . . ?
C22A C21A C20A 122.0(6) . . ?
C20A C21A H21A 119.0 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23 119.4 . . ?
C2 C12 C13 114.4(5) . . ?
C2 C12 H12E 108.7 . . ?
C2 C12 H12F 108.7 . . ?
C13 C12 H12E 108.7 . . ?
C13 C12 H12F 108.7 . . ?
H12E C12 H12F 107.6 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A C5A 121.1(6) . . ?
C7A C6A H6A 119.5 . . ?
Si1B C34B H34D 109.5 . . ?
Si1B C34B H34E 109.5 . . ?
Si1B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N3 C9 C10 113.7(5) . . ?
N3 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C24 C25 H25 108.3 . . ?
C24 C25 C27 111.2(5) . . ?
C27 C25 H25 108.3 . . ?
C26 C25 C24 112.2(6) . . ?
C26 C25 H25 108.3 . . ?
C26 C25 C27 108.5(6) . . ?
C16 C18 H18G 109.5 . . ?
C16 C18 H18H 109.5 . . ?
C16 C18 H18I 109.5 . . ?
H18G C18 H18H 109.5 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C4B C5B H5B 118.8 . . ?
C4B C5B C6B 122.3(6) . . ?
C6B C5B H5B 118.8 . . ?
C20B C28B H28B 107.5 . . ?
C20B C28B C29B 111.7(5) . . ?
C20B C28B C30B 115.4(6) . . ?
C29B C28B H28B 107.5 . . ?
C30B C28B H28B 107.5 . . ?
C30B C28B C29B 106.9(5) . . ?
C19A C20A C28A 122.3(5) . . ?
C21A C20A C19A 118.2(5) . . ?
C21A C20A C28A 119.4(6) . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20 C28 H28 107.5 . . ?
C20 C28 C30 110.9(5) . . ?
C20 C28 C29 113.2(6) . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C29 C28 C30 109.9(6) . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O1B C11B H11D 109.5 . . ?
O1B C11B H11E 109.5 . . ?
O1B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(8) . . ?
C6 C5 H5 119.7 . . ?
C24B C25B H25B 106.3 . . ?
C24B C25B C27B 112.7(5) . . ?
C24B C25B C26B 115.4(6) . . ?
C27B C25B H25B 106.3 . . ?
C27B C25B C26B 109.2(6) . . ?
C26B C25B H25B 106.3 . . ?
C7B C6B C5B 121.0(6) . . ?
C7B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
Si1A C34A H34A 109.5 . . ?
Si1A C34A H34B 109.5 . . ?
Si1A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
Si1B C32B H32D 109.5 . . ?
Si1B C32B H32E 109.5 . . ?
Si1B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(8) . . ?
C7 C6 H6 118.8 . . ?
Si1A C31A H31A 109.5 . . ?
Si1A C31A H31B 109.5 . . ?
Si1A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C20A C28A H28A 107.2 . . ?
C20A C28A C29A 110.4(6) . . ?
C29A C28A H28A 107.2 . . ?
C30A C28A C20A 114.5(7) . . ?
C30A C28A H28A 107.2 . . ?
C30A C28A C29A 110.1(6) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
Si1B C31B H31D 109.5 . . ?
Si1B C31B H31E 109.5 . . ?
Si1B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O1 C11 H11G 109.5 . . ?
O1 C11 H11H 109.5 . . ?
O1 C11 H11I 109.5 . . ?
H11G C11 H11H 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
Si1A C32A H32A 109.5 . . ?
Si1A C32A H32B 109.5 . . ?
Si1A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C8 C7 H7 121.6 . . ?
C6 C7 C8 116.8(7) . . ?
C6 C7 H7 121.6 . . ?
O1A C11A H11A 109.5 . . ?
O1A C11A H11B 109.5 . . ?
O1A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si1 C32 H32G 109.5 . . ?
Si1 C32 H32H 109.5 . . ?
Si1 C32 H32I 109.5 . . ?
H32G C32 H32H 109.5 . . ?
H32G C32 H32I 109.5 . . ?
H32H C32 H32I 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
Si1 C31 H31G 109.5 . . ?
Si1 C31 H31H 109.5 . . ?
Si1 C31 H31I 109.5 . . ?
H31G C31 H31H 109.5 . . ?
H31G C31 H31I 109.5 . . ?
H31H C31 H31I 109.5 . . ?
C25 C27 H27G 109.5 . . ?
C25 C27 H27H 109.5 . . ?
C25 C27 H27I 109.5 . . ?
H27G C27 H27H 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C25 C26 H26G 109.5 . . ?
C25 C26 H26H 109.5 . . ?
C25 C26 H26I 109.5 . . ?
H26G C26 H26H 109.5 . . ?
H26G C26 H26I 109.5 . . ?
H26H C26 H26I 109.5 . . ?
C28 C30 H30G 109.5 . . ?
C28 C30 H30H 109.5 . . ?
C28 C30 H30I 109.5 . . ?
H30G C30 H30H 109.5 . . ?
H30G C30 H30I 109.5 . . ?
H30H C30 H30I 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C29 H29G 109.5 . . ?
C28 C29 H29H 109.5 . . ?
C28 C29 H29I 109.5 . . ?
H29G C29 H29H 109.5 . . ?
H29G C29 H29I 109.5 . . ?
H29H C29 H29I 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
Si1 C34 H34G 109.5 . . ?
Si1 C34 H34H 109.5 . . ?
Si1 C34 H34I 109.5 . . ?
H34G C34 H34H 109.5 . . ?
H34G C34 H34I 109.5 . . ?
H34H C34 H34I 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 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
Y1A O1A C10A C9A 84.0(5) . . . . ?
Y1A N2A C16A C15A -7.2(8) . . . . ?
Y1A N2A C16A C18A 174.6(4) . . . . ?
Y1A N2A C19A C24A 90.0(5) . . . . ?
Y1A N2A C19A C20A -85.1(5) . . . . ?
Y1A N1A C14A C15A 13.9(8) . . . . ?
Y1A N1A C14A C17A -166.0(4) . . . . ?
Y1A N1A C13A C12A -86.7(4) . . . . ?
Y1B O1B C10B C9B -84.4(4) . . . . ?
Y1B N2B C16B C15B 1.3(8) . . . . ?
Y1B N2B C16B C18B -179.8(4) . . . . ?
Y1B N2B C19B C20B 78.9(3) . . . . ?
Y1B N2B C19B C24B -97.3(3) . . . . ?
Y1B N1B C14B C15B -6.2(8) . . . . ?
Y1B N1B C14B C17B 171.8(4) . . . . ?
Y1B N1B C13B C12B 88.0(4) . . . . ?
Y1B C1B C2B C3B -162.6(3) . . . . ?
Y1B C1B C2B C12B 21.8(7) . . . . ?
Y1 O1 C10 C9 84.1(6) . . . . ?
Y1 N2 C16 C15 -6.3(8) . . . . ?
Y1 N2 C16 C18 174.5(3) . . . . ?
Y1 N2 C19 C20 94.5(5) . . . . ?
Y1 N2 C19 C24 -81.1(5) . . . . ?
Y1 N1 C14 C15 15.7(8) . . . . ?
Y1 N1 C14 C17 -165.1(4) . . . . ?
Y1 N1 C13 C12 -87.2(4) . . . . ?
O1 C10 C9 N3 -71.3(7) . . . . ?
N2B C16B C15B C14B 7.8(9) . . . . ?
N2B C19B C20B C21B -176.1(4) . . . . ?
N2B C19B C20B C28B 1.7(5) . . . . ?
N2B C19B C24B C23B 176.2(4) . . . . ?
N2B C19B C24B C25B -1.0(5) . . . . ?
N1B C14B C15B C16B -5.3(9) . . . . ?
N1B C13B C12B C2B -68.7(6) . . . . ?
N3B C1B C2B C3B 1.6(6) . . . . ?
N3B C1B C2B C12B -174.1(5) . . . . ?
N3B C9B C10B O1B 71.9(6) . . . . ?
N3B C8B C3B C2B 1.5(6) . . . . ?
N3B C8B C3B C4B 178.9(4) . . . . ?
N3B C8B C7B C6B -177.9(5) . . . . ?
N3A C8A C3A C2A 0.5(6) . . . . ?
N3A C8A C3A C4A -179.1(5) . . . . ?
N3A C8A C7A C6A 180.0(5) . . . . ?
N3A C9A C10A O1A -70.0(6) . . . . ?
N2A C19A C20A C21A 174.9(5) . . . . ?
N2A C19A C20A C28A -0.7(9) . . . . ?
N2 C16 C15 C14 -5.1(10) . . . . ?
N2 C19 C20 C21 -173.3(5) . . . . ?
N2 C19 C20 C28 5.3(8) . . . . ?
N2 C19 C24 C23 173.2(5) . . . . ?
N2 C19 C24 C25 -6.1(8) . . . . ?
N1 C14 C15 C16 0.4(10) . . . . ?
N1 C13 C12 C2 70.3(6) . . . . ?
C1B N3B C9B C10B -13.2(7) . . . . ?
C1B N3B C8B C3B -0.6(6) . . . . ?
C1B N3B C8B C7B 177.6(5) . . . . ?
C1B C2B C3B C8B -2.0(6) . . . . ?
C1B C2B C3B C4B -178.7(6) . . . . ?
C1B C2B C12B C13B 6.3(8) . . . . ?
N3 C8 C7 C6 178.6(6) . . . . ?
C2B C3B C4B C5B 176.1(6) . . . . ?
C14B N1B C13B C12B -92.4(5) . . . . ?
C16 N2 C19 C20 -85.9(6) . . . . ?
C16 N2 C19 C24 98.5(6) . . . . ?
C2A C3A C4A C5A 179.4(6) . . . . ?
C2A C12A C13A N1A 68.3(6) . . . . ?
C9B N3B C1B Y1B -21.8(7) . . . . ?
C9B N3B C1B C2B 174.7(5) . . . . ?
C9B N3B C8B C3B -176.1(4) . . . . ?
C9B N3B C8B C7B 2.1(9) . . . . ?
C19 N2 C16 C15 174.2(5) . . . . ?
C19 N2 C16 C18 -5.0(7) . . . . ?
C19 C20 C21 C22 0.0(9) . . . . ?
C19 C20 C28 C30 -98.9(7) . . . . ?
C19 C20 C28 C29 137.0(6) . . . . ?
C19 C24 C23 C22 0.2(9) . . . . ?
C19 C24 C25 C27 -117.3(6) . . . . ?
C19 C24 C25 C26 121.0(6) . . . . ?
C20 C19 C24 C23 -2.4(8) . . . . ?
C20 C19 C24 C25 178.3(5) . . . . ?
C20 C21 C22 C23 -2.3(10) . . . . ?
C8B N3B C1B Y1B 162.9(3) . . . . ?
C8B N3B C1B C2B -0.6(6) . . . . ?
C8B N3B C9B C10B 161.7(5) . . . . ?
C8B C3B C4B C5B -0.3(8) . . . . ?
C8B C7B C6B C5B -1.0(9) . . . . ?
C24A C19A C20A C21A -0.2(9) . . . . ?
C24A C19A C20A C28A -175.8(6) . . . . ?
C24A C23A C22A C21A -0.7(10) . . . . ?
C16B N2B C19B C20B -104.3(4) . . . . ?
C16B N2B C19B C24B 79.5(5) . . . . ?
C8A N3A C1A Y1A -155.8(4) . . . . ?
C8A N3A C1A C2A 1.5(6) . . . . ?
C8A N3A C9A C10A -166.9(5) . . . . ?
C8A C3A C4A C5A -1.2(8) . . . . ?
C8A C7A C6A C5A -1.0(9) . . . . ?
C16A N2A C19A C24A -91.2(6) . . . . ?
C16A N2A C19A C20A 93.7(6) . . . . ?
C16A C15A C14A N1A 4.2(9) . . . . ?
C16A C15A C14A C17A -175.9(5) . . . . ?
C14A N1A C13A C12A 99.3(5) . . . . ?
C14A C15A C16A N2A -7.5(9) . . . . ?
C14A C15A C16A C18A 170.8(5) . . . . ?
C3A C2A C1A Y1A 157.1(3) . . . . ?
C3A C2A C1A N3A -1.2(6) . . . . ?
C3A C2A C12A C13A 172.3(5) . . . . ?
C3A C8A C7A C6A 0.8(8) . . . . ?
C1A N3A C8A C3A -1.3(6) . . . . ?
C1A N3A C8A C7A 179.5(5) . . . . ?
C1A N3A C9A C10A 10.2(7) . . . . ?
C1A C2A C3A C8A 0.4(6) . . . . ?
C1A C2A C3A C4A 179.9(6) . . . . ?
C1A C2A C12A C13A -4.4(7) . . . . ?
C13B N1B C14B C15B 174.3(5) . . . . ?
C13B N1B C14B C17B -7.7(7) . . . . ?
C12A C2A C3A C8A -176.7(4) . . . . ?
C12A C2A C3A C4A 2.7(10) . . . . ?
C12A C2A C1A Y1A -25.8(7) . . . . ?
C12A C2A C1A N3A 175.9(4) . . . . ?
C14 N1 C13 C12 101.7(5) . . . . ?
C3B C2B C12B C13B -168.7(5) . . . . ?
C3B C8B C7B C6B 0.1(9) . . . . ?
C3B C4B C5B C6B -0.6(10) . . . . ?
C19A N2A C16A C15A 174.2(5) . . . . ?
C19A N2A C16A C18A -4.0(7) . . . . ?
C19A C24A C23A C22A 0.7(9) . . . . ?
C19A C24A C25A C27A -109.8(6) . . . . ?
C19A C24A C25A C26A 126.8(6) . . . . ?
C19A C20A C28A C29A 102.0(7) . . . . ?
C19A C20A C28A C30A -133.1(7) . . . . ?
C12B C2B C3B C8B 173.7(5) . . . . ?
C12B C2B C3B C4B -3.0(9) . . . . ?
C2 C3 C8 N3 0.1(6) . . . . ?
C2 C3 C8 C7 179.6(5) . . . . ?
C2 C3 C4 C5 -178.5(6) . . . . ?
C17 C14 C15 C16 -178.9(5) . . . . ?
C1 N3 C8 C3 -0.6(7) . . . . ?
C1 N3 C8 C7 179.9(6) . . . . ?
C1 N3 C9 C10 12.6(9) . . . . ?
C1 C2 C3 C8 0.5(6) . . . . ?
C1 C2 C3 C4 178.3(6) . . . . ?
C1 C2 C12 C13 -8.2(8) . . . . ?
C19B N2B C16B C15B -174.6(5) . . . . ?
C19B N2B C16B C18B 4.4(7) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C19B C20B C28B C29B 75.1(5) . . . . ?
C19B C20B C28B C30B -162.5(5) . . . . ?
C19B C24B C25B C27B 96.7(5) . . . . ?
C19B C24B C25B C26B -136.9(5) . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C20B C19B C24B C25B -177.1(4) . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C20B C28B C29B -107.0(5) . . . . ?
C21B C20B C28B C30B 15.3(7) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C22B C23B C24B C25B 177.2(4) . . . . ?
C23B C24B C25B C27B -80.4(5) . . . . ?
C23B C24B C25B C26B 45.9(7) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C24B C19B C20B C28B 177.8(4) . . . . ?
C3 C2 C1 Y1 160.0(4) . . . . ?
C3 C2 C1 N3 -0.8(6) . . . . ?
C3 C2 C12 C13 169.5(5) . . . . ?
C3 C8 C7 C6 -0.8(9) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C24 C19 C20 C21 2.3(8) . . . . ?
C24 C19 C20 C28 -179.0(5) . . . . ?
C24 C23 C22 C21 2.2(10) . . . . ?
C4A C5A C6A C7A 0.1(9) . . . . ?
C23A C24A C19A N2A -175.3(5) . . . . ?
C23A C24A C19A C20A -0.2(8) . . . . ?
C23A C24A C25A C27A 69.8(7) . . . . ?
C23A C24A C25A C26A -53.5(7) . . . . ?
C23A C22A C21A C20A 0.3(10) . . . . ?
C9A N3A C8A C3A 176.2(4) . . . . ?
C9A N3A C8A C7A -3.1(9) . . . . ?
C9A N3A C1A Y1A 26.8(7) . . . . ?
C9A N3A C1A C2A -175.8(5) . . . . ?
C4B C5B C6B C7B 1.3(11) . . . . ?
C22A C21A C20A C19A 0.2(10) . . . . ?
C22A C21A C20A C28A 175.9(7) . . . . ?
C7B C8B C3B C2B -176.9(5) . . . . ?
C7B C8B C3B C4B 0.5(8) . . . . ?
C8 N3 C1 Y1 -159.3(4) . . . . ?
C8 N3 C1 C2 0.9(6) . . . . ?
C8 N3 C9 C10 -163.5(5) . . . . ?
C8 C3 C4 C5 -0.9(9) . . . . ?
C21 C20 C28 C30 79.7(7) . . . . ?
C21 C20 C28 C29 -44.4(8) . . . . ?
C7A C8A C3A C2A 179.8(5) . . . . ?
C7A C8A C3A C4A 0.3(8) . . . . ?
C25A C24A C19A N2A 4.4(8) . . . . ?
C25A C24A C19A C20A 179.5(5) . . . . ?
C25A C24A C23A C22A -179.0(6) . . . . ?
C13A N1A C14A C15A -173.9(5) . . . . ?
C13A N1A C14A C17A 6.3(7) . . . . ?
C13 N1 C14 C15 -175.8(5) . . . . ?
C13 N1 C14 C17 3.3(8) . . . . ?
C21A C20A C28A C29A -73.5(8) . . . . ?
C21A C20A C28A C30A 51.4(9) . . . . ?
C23 C24 C25 C27 63.5(8) . . . . ?
C23 C24 C25 C26 -58.2(7) . . . . ?
C12 C2 C1 Y1 -22.0(8) . . . . ?
C12 C2 C1 N3 177.2(5) . . . . ?
C12 C2 C3 C8 -177.5(5) . . . . ?
C12 C2 C3 C4 0.3(10) . . . . ?
C17B C14B C15B C16B 176.5(5) . . . . ?
C4 C3 C8 N3 -178.1(5) . . . . ?
C4 C3 C8 C7 1.4(9) . . . . ?
C4 C5 C6 C7 0.7(12) . . . . ?
C6A C5A C4A C3A 1.0(9) . . . . ?
C34B Si1B C33B Y1B -165.2(3) . . . . ?
C9 N3 C1 Y1 24.2(8) . . . . ?
C9 N3 C1 C2 -175.6(5) . . . . ?
C9 N3 C8 C3 175.9(5) . . . . ?
C9 N3 C8 C7 -3.5(10) . . . . ?
C25 C24 C23 C22 179.5(6) . . . . ?
C18 C16 C15 C14 174.2(5) . . . . ?
C18B C16B C15B C14B -171.2(5) . . . . ?
C28B C20B C21B C22B -177.9(4) . . . . ?
C28 C20 C21 C22 -178.6(6) . . . . ?
C11B O1B C10B C9B 87.0(5) . . . . ?
C5 C6 C7 C8 -0.2(11) . . . . ?
C34A Si1A C33A Y1A 162.0(3) . . . . ?
C32B Si1B C33B Y1B -44.5(5) . . . . ?
C31A Si1A C33A Y1A 42.5(4) . . . . ?
C31B Si1B C33B Y1B 75.6(4) . . . . ?
C11 O1 C10 C9 -92.0(6) . . . . ?
C32A Si1A C33A Y1A -75.5(4) . . . . ?
C11A O1A C10A C9A -95.9(5) . . . . ?
C32 Si1 C33 Y1 -168.4(3) . . . . ?
C31 Si1 C33 Y1 -50.1(5) . . . . ?
C34 Si1 C33 Y1 68.0(5) . . . . ?

_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_2b
_database_code_depnum_ccdc_archive 'CCDC 2296631'
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H50 Gd N3 O Si)'
_chemical_formula_sum            'C68 H100 Gd2 N6 O2 Si2'
_chemical_formula_weight         1404.21
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.524(3)
_cell_length_b                   22.8423(16)
_cell_length_c                   23.6243(16)
_cell_angle_alpha                90
_cell_angle_beta                 129.8560(10)
_cell_angle_gamma                90
_cell_volume                     14716.0(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.639
_cell_measurement_theta_min      2.246
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.5200.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            86252
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.163
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10468
_reflns_number_total             16880
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         16880
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      7.933
_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)+(0.0326P)²+4.7279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si2A-C33A_$1 \\sim Si2-C33A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si2 \\sim Si2A \\sim C33A \\sim C31A \\sim C66A \\sim C32A \\sim C67A \\sim
C34A \\sim C68A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C11: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si2) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C34A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66A) \\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(Si2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Si2, C31A, C32A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si2A, C66A, C67A, C68A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Si2A)=Sof(H31C)=Sof(H31D)=Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C67A)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68A)=Sof(H68A)=Sof(H68B)=
 Sof(H68C)=1-FVAR(1)
 Sof(Si2)=Sof(H33C)=Sof(H33D)=Sof(C31A)=Sof(H31F)=Sof(H31G)=Sof(H31H)=
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C25A(H25A), C28A(H28A)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C33(H33A,H33B),
 C9A(H9AA,H9AB), C10A(H10C,H10D), C12A(H12C,H12D), C13A(H13C,H13D), C33A(H33C,
 H33D), C33A(H31C,H31D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C15(H15), C21(H21), C22(H22), C23(H23),
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C15A(H15A), C23A(H23A), C22A(H22A),
 C21A(H21A)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31E), C11A(H11D,H11E,H11F),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C27A(H27D,H27E,H27F), C26A(H26D,
 H26E,H26F), C30A(H30D,H30E,H30F), C29A(H29D,H29E,H29F), C31A(H31F,H31G,H31H),
 C66A(H66A,H66B,H66C), C32A(H32D,H32E,H32F), C67A(H67A,H67B,H67C), C34A(H34D,
 H34E,H34F), C68A(H68A,H68B,H68C)
;
_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
Gd1 Gd 0.44821(2) 0.83422(2) 0.34497(2) 0.05358(7) Uani 1 1 d . . . . .
Si1 Si 0.55238(5) 0.94117(5) 0.42027(7) 0.0745(4) Uani 1 1 d . . . . .
O1 O 0.40292(10) 0.80573(12) 0.21768(14) 0.0720(7) Uani 1 1 d . . . . .
N3 N 0.43887(11) 0.68825(15) 0.29772(17) 0.0635(8) Uani 1 1 d . . . . .
N1 N 0.48511(11) 0.82140(13) 0.46949(16) 0.0575(8) Uani 1 1 d . . . . .
N2 N 0.39133(10) 0.87512(12) 0.35430(15) 0.0520(7) Uani 1 1 d . . . . .
C1 C 0.46552(13) 0.72963(17) 0.3557(2) 0.0605(10) Uani 1 1 d . . . . .
C2 C 0.48641(13) 0.69762(16) 0.4192(2) 0.0557(9) Uani 1 1 d . . . . .
C3 C 0.47158(14) 0.63802(18) 0.4013(2) 0.0636(10) Uani 1 1 d . . . . .
C4 C 0.47903(17) 0.58756(19) 0.4416(3) 0.0803(13) Uani 1 1 d . . . . .
H4 H 0.499333 0.588687 0.492798 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4556(2) 0.5365(2) 0.4038(4) 0.1023(17) Uani 1 1 d . . . . .
H5 H 0.459937 0.503221 0.430059 0.123 Uiso 1 1 calc R U . . .
C6 C 0.4263(2) 0.5333(2) 0.3287(4) 0.1028(18) Uani 1 1 d . . . . .
H6 H 0.411107 0.498046 0.305249 0.123 Uiso 1 1 calc R U . . .
C7 C 0.41864(16) 0.5809(2) 0.2870(3) 0.0865(14) Uani 1 1 d . . . . .
H7 H 0.399033 0.578299 0.235981 0.104 Uiso 1 1 calc R U . . .
C8 C 0.44155(14) 0.63383(18) 0.3242(2) 0.0647(11) Uani 1 1 d . . . . .
C9 C 0.41335(17) 0.6998(2) 0.2207(2) 0.0880(14) Uani 1 1 d . . . . .
H9A H 0.378355 0.696964 0.193810 0.106 Uiso 1 1 calc R U . . .
H9B H 0.422035 0.669718 0.201924 0.106 Uiso 1 1 calc R U . . .
C10 C 0.42407(17) 0.7581(2) 0.2057(2) 0.0853(14) Uani 1 1 d . . . . .
H10A H 0.459311 0.763418 0.237568 0.102 Uiso 1 1 calc R U . . .
H10B H 0.411214 0.759222 0.155075 0.102 Uiso 1 1 calc R U . . .
C11 C 0.3684(2) 0.8387(2) 0.1549(3) 0.124(2) Uani 1 1 d . U . . .
H11A H 0.356704 0.869860 0.167236 0.185 Uiso 1 1 calc R U . . .
H11B H 0.341485 0.814107 0.118090 0.185 Uiso 1 1 calc R U . . .
H11C H 0.383382 0.854934 0.135964 0.185 Uiso 1 1 calc R U . . .
C12 C 0.51935(14) 0.72075(18) 0.4966(2) 0.0695(11) Uani 1 1 d . . . . .
H12A H 0.550360 0.700022 0.524889 0.083 Uiso 1 1 calc R U . . .
H12B H 0.504550 0.712480 0.518853 0.083 Uiso 1 1 calc R U . . .
C13 C 0.52932(13) 0.78629(18) 0.5022(2) 0.0704(11) Uani 1 1 d . . . . .
H13A H 0.554075 0.796920 0.553685 0.084 Uiso 1 1 calc R U . . .
H13B H 0.542200 0.795196 0.477317 0.084 Uiso 1 1 calc R U . . .
C14 C 0.47418(15) 0.83820(16) 0.51064(19) 0.0582(10) Uani 1 1 d . . . . .
C15 C 0.43083(15) 0.86781(15) 0.4823(2) 0.0576(10) Uani 1 1 d . . . . .
H15 H 0.427528 0.878035 0.517047 0.069 Uiso 1 1 calc R U . . .
C16 C 0.39219(14) 0.88423(15) 0.4109(2) 0.0549(9) Uani 1 1 d . . . . .
C17 C 0.50857(16) 0.82678(19) 0.5934(2) 0.0818(13) Uani 1 1 d . . . . .
H17A H 0.515271 0.785609 0.602416 0.123 Uiso 1 1 calc R U . . .
H17B H 0.493417 0.839864 0.613217 0.123 Uiso 1 1 calc R U . . .
H17C H 0.538708 0.847685 0.616700 0.123 Uiso 1 1 calc R U . . .
C18 C 0.34920(16) 0.91408(19) 0.3985(2) 0.0818(13) Uani 1 1 d . . . . .
H18A H 0.342009 0.950260 0.372617 0.123 Uiso 1 1 calc R U . . .
H18B H 0.357443 0.921850 0.445209 0.123 Uiso 1 1 calc R U . . .
H18C H 0.320995 0.888976 0.369798 0.123 Uiso 1 1 calc R U . . .
C19 C 0.34799(13) 0.89146(16) 0.28129(19) 0.0540(9) Uani 1 1 d . . . . .
C20 C 0.34647(14) 0.94544(17) 0.2524(2) 0.0632(10) Uani 1 1 d . . . . .
C21 C 0.30521(17) 0.9589(2) 0.1797(2) 0.0781(12) Uani 1 1 d . . . . .
H21 H 0.303623 0.994444 0.159000 0.094 Uiso 1 1 calc R U . . .
C22 C 0.26733(17) 0.9199(2) 0.1390(2) 0.0876(14) Uani 1 1 d . . . . .
H22 H 0.239857 0.929742 0.091261 0.105 Uiso 1 1 calc R U . . .
C23 C 0.26901(16) 0.8672(2) 0.1670(3) 0.0822(13) Uani 1 1 d . . . . .
H23 H 0.242907 0.841319 0.137845 0.099 Uiso 1 1 calc R U . . .
C24 C 0.30917(15) 0.85114(18) 0.2386(2) 0.0682(11) Uani 1 1 d . . . . .
C25 C 0.38663(16) 0.9909(2) 0.2968(3) 0.0842(14) Uani 1 1 d . . . . .
H25 H 0.413134 0.973445 0.344729 0.101 Uiso 1 1 calc R U . . .
C26 C 0.3693(2) 1.0452(2) 0.3109(3) 0.131(2) Uani 1 1 d . . . . .
H26A H 0.344217 1.064171 0.264898 0.197 Uiso 1 1 calc R U . . .
H26B H 0.396418 1.071572 0.342060 0.197 Uiso 1 1 calc R U . . .
H26C H 0.356374 1.034458 0.334761 0.197 Uiso 1 1 calc R U . . .
C27 C 0.4078(2) 1.0077(3) 0.2599(4) 0.143(2) Uani 1 1 d . . . . .
H27A H 0.418509 0.973091 0.250769 0.214 Uiso 1 1 calc R U . . .
H27B H 0.435167 1.033549 0.291649 0.214 Uiso 1 1 calc R U . . .
H27C H 0.383099 1.027088 0.214051 0.214 Uiso 1 1 calc R U . . .
C28 C 0.30967(17) 0.7914(2) 0.2678(2) 0.0831(13) Uani 1 1 d . . . . .
H28 H 0.339986 0.788993 0.319124 0.100 Uiso 1 1 calc R U . . .
C29 C 0.2679(3) 0.7823(3) 0.2677(4) 0.166(3) Uani 1 1 d . . . . .
H29A H 0.266658 0.814235 0.292879 0.250 Uiso 1 1 calc R U . . .
H29B H 0.272538 0.746273 0.292281 0.250 Uiso 1 1 calc R U . . .
H29C H 0.237710 0.780672 0.217720 0.250 Uiso 1 1 calc R U . . .
C30 C 0.3107(2) 0.7421(2) 0.2263(3) 0.1168(19) Uani 1 1 d . . . . .
H30A H 0.283587 0.746138 0.174580 0.175 Uiso 1 1 calc R U . . .
H30B H 0.308344 0.705369 0.243526 0.175 Uiso 1 1 calc R U . . .
H30C H 0.340887 0.743540 0.234511 0.175 Uiso 1 1 calc R U . . .
C33 C 0.51097(18) 0.8849(2) 0.3530(3) 0.0917(15) Uani 1 1 d . . . . .
H33A H 0.531961 0.854626 0.357743 0.110 Uiso 1 1 calc R U . . .
H33B H 0.494390 0.902642 0.305015 0.110 Uiso 1 1 calc R U . . .
C34 C 0.53108(18) 0.9699(2) 0.4693(3) 0.0970(16) Uani 1 1 d . . . . .
H34A H 0.553107 0.999879 0.503285 0.145 Uiso 1 1 calc R U . . .
H34B H 0.530430 0.938595 0.495820 0.145 Uiso 1 1 calc R U . . .
H34C H 0.498736 0.985909 0.434100 0.145 Uiso 1 1 calc R U . . .
C32 C 0.55699(17) 1.0057(2) 0.3759(3) 0.0993(16) Uani 1 1 d . . . . .
H32A H 0.525132 1.022877 0.340370 0.149 Uiso 1 1 calc R U . . .
H32B H 0.569296 0.993109 0.351689 0.149 Uiso 1 1 calc R U . . .
H32C H 0.578908 1.034183 0.412943 0.149 Uiso 1 1 calc R U . . .
C31 C 0.61544(19) 0.9123(2) 0.4937(3) 0.1119(18) Uani 1 1 d . . . . .
H31A H 0.635002 0.941946 0.530466 0.168 Uiso 1 1 calc R U . . .
H31B H 0.630085 0.901534 0.472394 0.168 Uiso 1 1 calc R U . . .
H31E H 0.613688 0.878537 0.516180 0.168 Uiso 1 1 calc R U . . .
Gd1A Gd 0.14434(2) 1.05602(2) -0.08040(2) 0.06018(7) Uani 1 1 d . . . . .
Si2 Si 0.1402(5) 1.1455(6) -0.2289(7) 0.0926(18) Uani 0.561(9) 1 d D U P A 1
Si2A Si 0.1351(6) 1.1361(7) -0.2227(9) 0.090(2) Uani 0.439(9) 1 d D U P A 2
O1A O 0.06838(10) 1.03849(15) -0.10245(17) 0.0862(9) Uani 1 1 d . . . . .
N3A N 0.10969(13) 0.91424(17) -0.0760(2) 0.0743(10) Uani 1 1 d . . . . .
N1A N 0.22163(12) 1.03299(13) -0.04187(18) 0.0604(8) Uani 1 1 d . . . . .
N2A N 0.19744(10) 1.11078(13) 0.02822(16) 0.0560(8) Uani 1 1 d . . . . .
C1A C 0.13974(14) 0.94816(18) -0.0832(2) 0.0647(11) Uani 1 1 d . . . . .
C2A C 0.17771(14) 0.91121(18) -0.0622(2) 0.0623(10) Uani 1 1 d . . . . .
C3A C 0.17209(16) 0.85562(19) -0.0398(2) 0.0694(11) Uani 1 1 d . U . . .
C4A C 0.19983(19) 0.8039(2) -0.0119(2) 0.0905(14) Uani 1 1 d . U . . .
H4A H 0.228344 0.800253 -0.005684 0.109 Uiso 1 1 calc R U . . .
C5A C 0.1833(2) 0.7584(2) 0.0063(3) 0.1125(19) Uani 1 1 d . U . . .
H5A H 0.201295 0.723893 0.025472 0.135 Uiso 1 1 calc R U . . .
C6A C 0.1401(3) 0.7638(3) -0.0039(3) 0.119(2) Uani 1 1 d . U . . .
H6A H 0.129992 0.732458 0.008631 0.143 Uiso 1 1 calc R U . . .
C7A C 0.1126(2) 0.8131(2) -0.0313(3) 0.1000(15) Uani 1 1 d . U . . .
H7A H 0.083754 0.815889 -0.038325 0.120 Uiso 1 1 calc R U . . .
C8A C 0.12914(18) 0.8600(2) -0.0490(2) 0.0779(12) Uani 1 1 d . U . . .
C9A C 0.0640(2) 0.9321(2) -0.0958(4) 0.1063(18) Uani 1 1 d . . . . .
H9AA H 0.068758 0.939104 -0.051020 0.128 Uiso 1 1 calc R U . . .
H9AB H 0.040623 0.900257 -0.122043 0.128 Uiso 1 1 calc R U . . .
C10A C 0.04284(16) 0.9852(3) -0.1420(3) 0.112(2) Uani 1 1 d . . . . .
H10C H 0.043363 0.980837 -0.182357 0.135 Uiso 1 1 calc R U . . .
H10D H 0.008850 0.988652 -0.163161 0.135 Uiso 1 1 calc R U . . .
C11A C 0.04537(18) 1.0700(2) -0.0802(3) 0.130(2) Uani 1 1 d . . . . .
H11D H 0.045711 1.046893 -0.045927 0.195 Uiso 1 1 calc R U . . .
H11E H 0.012080 1.078596 -0.122571 0.195 Uiso 1 1 calc R U . . .
H11F H 0.062750 1.105972 -0.056958 0.195 Uiso 1 1 calc R U . . .
C12A C 0.21862(16) 0.92552(18) -0.0633(3) 0.0765(12) Uani 1 1 d . . . . .
H12C H 0.218197 0.897480 -0.094582 0.092 Uiso 1 1 calc R U . . .
H12D H 0.249737 0.921533 -0.013838 0.092 Uiso 1 1 calc R U . . .
C13A C 0.21482(16) 0.98723(18) -0.0914(2) 0.0740(12) Uani 1 1 d . . . . .
H13C H 0.239408 0.991983 -0.097004 0.089 Uiso 1 1 calc R U . . .
H13D H 0.182860 0.992046 -0.139602 0.089 Uiso 1 1 calc R U . . .
C14A C 0.26589(15) 1.05435(17) 0.0103(3) 0.0637(11) Uani 1 1 d . . . . .
C15A C 0.27621(14) 1.09615(17) 0.0620(2) 0.0644(11) Uani 1 1 d . . . . .
H15A H 0.308576 1.108899 0.094491 0.077 Uiso 1 1 calc R U . . .
C16A C 0.24493(14) 1.12143(16) 0.0717(2) 0.0602(10) Uani 1 1 d . . . . .
C17A C 0.30985(16) 1.0348(2) 0.0178(3) 0.0976(16) Uani 1 1 d . . . . .
H17D H 0.313822 0.993230 0.025134 0.146 Uiso 1 1 calc R U . . .
H17E H 0.338816 1.054137 0.059364 0.146 Uiso 1 1 calc R U . . .
H17F H 0.304673 1.044814 -0.026158 0.146 Uiso 1 1 calc R U . . .
C18A C 0.26889(15) 1.16112(19) 0.1385(2) 0.0839(13) Uani 1 1 d . . . . .
H18D H 0.250526 1.196835 0.123849 0.126 Uiso 1 1 calc R U . . .
H18E H 0.301846 1.169830 0.158741 0.126 Uiso 1 1 calc R U . . .
H18F H 0.269407 1.141730 0.175052 0.126 Uiso 1 1 calc R U . . .
C19A C 0.16931(13) 1.13574(17) 0.0469(2) 0.0600(10) Uani 1 1 d . . . . .
C24A C 0.16767(14) 1.10722(18) 0.0979(2) 0.0672(11) Uani 1 1 d . . . . .
C23A C 0.13857(16) 1.1318(2) 0.1121(3) 0.0843(14) Uani 1 1 d . . . . .
H23A H 0.136668 1.113700 0.145461 0.101 Uiso 1 1 calc R U . . .
C22A C 0.11257(18) 1.1826(2) 0.0776(3) 0.0915(16) Uani 1 1 d . . . . .
H22A H 0.093612 1.198416 0.088240 0.110 Uiso 1 1 calc R U . . .
C21A C 0.11421(16) 1.2098(2) 0.0285(3) 0.0864(14) Uani 1 1 d . . . . .
H21A H 0.096945 1.244441 0.006561 0.104 Uiso 1 1 calc R U . . .
C20A C 0.14126(15) 1.18668(18) 0.0102(3) 0.0723(12) Uani 1 1 d . . . . .
C25A C 0.19567(16) 1.0514(2) 0.1362(3) 0.0794(13) Uani 1 1 d . . . . .
H25A H 0.220347 1.047068 0.130166 0.095 Uiso 1 1 calc R U . . .
C27A C 0.16108(18) 0.9980(2) 0.0995(3) 0.1014(16) Uani 1 1 d . . . . .
H27D H 0.135034 1.002510 0.101431 0.152 Uiso 1 1 calc R U . . .
H27E H 0.179162 0.962996 0.125275 0.152 Uiso 1 1 calc R U . . .
H27F H 0.147514 0.995343 0.049054 0.152 Uiso 1 1 calc R U . . .
C26A C 0.2224(2) 1.0516(3) 0.2187(3) 0.129(2) Uani 1 1 d . . . . .
H26D H 0.241665 1.086672 0.240362 0.193 Uiso 1 1 calc R U . . .
H26E H 0.243546 1.018084 0.241292 0.193 Uiso 1 1 calc R U . . .
H26F H 0.198932 1.050292 0.226252 0.193 Uiso 1 1 calc R U . . .
C28A C 0.1414(2) 1.2186(2) -0.0463(3) 0.0990(16) Uani 1 1 d . . . . .
H28A H 0.155007 1.191938 -0.061726 0.119 Uiso 1 1 calc R U . . .
C30A C 0.1748(3) 1.2720(3) -0.0110(4) 0.186(3) Uani 1 1 d . . . . .
H30D H 0.163507 1.297683 0.007601 0.278 Uiso 1 1 calc R U . . .
H30E H 0.174201 1.292368 -0.047091 0.278 Uiso 1 1 calc R U . . .
H30F H 0.207708 1.259722 0.028915 0.278 Uiso 1 1 calc R U . . .
C29A C 0.0902(3) 1.2367(3) -0.1152(3) 0.175(3) Uani 1 1 d . . . . .
H29D H 0.070896 1.202412 -0.140894 0.262 Uiso 1 1 calc R U . . .
H29E H 0.092784 1.259387 -0.146827 0.262 Uiso 1 1 calc R U . . .
H29F H 0.074878 1.259849 -0.101027 0.262 Uiso 1 1 calc R U . . .
C33A C 0.10744(17) 1.1004(2) -0.1982(2) 0.0856(13) Uani 1 1 d D U . . .
H33C H 0.090043 1.068871 -0.233796 0.103 Uiso 0.561(9) 1 calc R U P A 1
H33D H 0.082382 1.126377 -0.207599 0.103 Uiso 0.561(9) 1 calc R U P A 1
H31C H 0.089426 1.069155 -0.234057 0.103 Uiso 0.439(9) 1 calc R U P A 2
H31D H 0.082937 1.127182 -0.207169 0.103 Uiso 0.439(9) 1 calc R U P A 2
C31A C 0.2008(4) 1.1721(5) -0.1407(6) 0.119(4) Uani 0.561(9) 1 d . U P A 1
H31F H 0.195088 1.192120 -0.111078 0.178 Uiso 0.561(9) 1 calc R U P A 1
H31G H 0.215889 1.198405 -0.152596 0.178 Uiso 0.561(9) 1 calc R U P A 1
H31H H 0.221987 1.139227 -0.113859 0.178 Uiso 0.561(9) 1 calc R U P A 1
C66A C 0.1863(6) 0.9113(6) 0.2801(10) 0.128(6) Uani 0.439(9) 1 d . U P A 2
H66A H 0.216203 0.914652 0.330117 0.193 Uiso 0.439(9) 1 calc R U P A 2
H66B H 0.173637 0.949718 0.260121 0.193 Uiso 0.439(9) 1 calc R U P A 2
H66C H 0.192790 0.891519 0.251227 0.193 Uiso 0.439(9) 1 calc R U P A 2
C32A C 0.1450(6) 1.1028(6) -0.2834(8) 0.145(4) Uani 0.561(9) 1 d . U P A 1
H32D H 0.151958 1.063203 -0.265818 0.218 Uiso 0.561(9) 1 calc R U P A 1
H32E H 0.171045 1.117285 -0.281825 0.218 Uiso 0.561(9) 1 calc R U P A 1
H32F H 0.114697 1.104021 -0.333282 0.218 Uiso 0.561(9) 1 calc R U P A 1
C67A C 0.5967(8) 0.6486(10) 0.6717(9) 0.208(10) Uani 0.439(9) 1 d . U P A 2
H67A H 0.593060 0.612222 0.648355 0.313 Uiso 0.439(9) 1 calc R U P A 2
H67B H 0.613129 0.676399 0.663677 0.313 Uiso 0.439(9) 1 calc R U P A 2
H67C H 0.564895 0.663471 0.651064 0.313 Uiso 0.439(9) 1 calc R U P A 2
C34A C 0.1064(5) 1.2146(5) -0.2756(7) 0.165(5) Uani 0.561(9) 1 d . U P A 1
H34D H 0.073346 1.205679 -0.318420 0.247 Uiso 0.561(9) 1 calc R U P A 1
H34E H 0.122369 1.235729 -0.290073 0.247 Uiso 0.561(9) 1 calc R U P A 1
H34F H 0.106001 1.238168 -0.242278 0.247 Uiso 0.561(9) 1 calc R U P A 1
C68A C 0.1655(10) 0.8003(11) 0.3208(16) 0.256(13) Uani 0.439(9) 1 d . U P A 2
H68A H 0.155506 0.770731 0.284758 0.384 Uiso 0.439(9) 1 calc R U P A 2
H68B H 0.157777 0.787750 0.351179 0.384 Uiso 0.439(9) 1 calc R U P A 2
H68C H 0.200144 0.806657 0.351050 0.384 Uiso 0.439(9) 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
Gd1 O1 2.419(2) . ?
Gd1 N1 2.349(3) . ?
Gd1 N2 2.361(3) . ?
Gd1 C1 2.439(4) . ?
Gd1 C33 2.409(4) . ?
Si1 C33 1.828(4) . ?
Si1 C34 1.862(4) . ?
Si1 C32 1.876(5) . ?
Si1 C31 1.866(5) . ?
O1 C10 1.449(5) . ?
O1 C11 1.393(5) . ?
N3 C1 1.416(4) . ?
N3 C8 1.367(5) . ?
N3 C9 1.444(5) . ?
N1 C13 1.467(5) . ?
N1 C14 1.314(4) . ?
N2 C16 1.333(4) . ?
N2 C19 1.443(4) . ?
C1 C2 1.381(5) . ?
C2 C3 1.423(5) . ?
C2 C12 1.501(5) . ?
C3 C4 1.408(6) . ?
C3 C8 1.405(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.489(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.524(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.399(5) . ?
C14 C17 1.524(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(5) . ?
C16 C18 1.520(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.393(5) . ?
C19 C24 1.409(5) . ?
C20 C21 1.403(5) . ?
C20 C25 1.514(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.357(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(6) . ?
C24 C28 1.522(6) . ?
C25 H25 0.9800 . ?
C25 C26 1.515(6) . ?
C25 C27 1.521(6) . ?
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 H28 0.9800 . ?
C28 C29 1.496(7) . ?
C28 C30 1.508(6) . ?
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 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31E 0.9600 . ?
Gd1A O1A 2.432(3) . ?
Gd1A N1A 2.333(3) . ?
Gd1A N2A 2.346(3) . ?
Gd1A C1A 2.467(4) . ?
Gd1A C33A 2.411(4) . ?
Si2 C33A 2.006(10) . ?
Si2 C31A 1.896(17) . ?
Si2 C32A 1.709(19) . ?
Si2 C34A 1.858(17) . ?
Si2A C33A 1.643(14) . ?
Si2A C66A 2.08(2) 6_575 ?
Si2A C67A 1.95(2) 3_454 ?
Si2A C68A 1.71(3) 6_575 ?
O1A C10A 1.446(6) . ?
O1A C11A 1.420(5) . ?
N3A C1A 1.415(5) . ?
N3A C8A 1.361(5) . ?
N3A C9A 1.432(6) . ?
N1A C13A 1.469(5) . ?
N1A C14A 1.321(5) . ?
N2A C16A 1.319(4) . ?
N2A C19A 1.443(4) . ?
C1A C2A 1.386(5) . ?
C2A C3A 1.438(5) . ?
C2A C12A 1.506(5) . ?
C3A C4A 1.402(6) . ?
C3A C8A 1.401(6) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.389(7) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.399(8) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.354(7) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.407(6) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.476(7) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.526(5) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14A C15A 1.402(5) . ?
C14A C17A 1.520(5) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.396(5) . ?
C16A C18A 1.521(5) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A C24A 1.404(5) . ?
C19A C20A 1.411(5) . ?
C24A C23A 1.394(5) . ?
C24A C25A 1.511(6) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.378(6) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.349(6) . ?
C21A H21A 0.9300 . ?
C21A C20A 1.385(5) . ?
C20A C28A 1.526(6) . ?
C25A H25A 0.9800 . ?
C25A C27A 1.543(6) . ?
C25A C26A 1.524(6) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C28A H28A 0.9800 . ?
C28A C30A 1.524(8) . ?
C28A C29A 1.527(7) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A H31C 0.9700 . ?
C33A H31D 0.9700 . ?
C31A H31F 0.9600 . ?
C31A H31G 0.9600 . ?
C31A H31H 0.9600 . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C67A H67A 0.9600 . ?
C67A H67B 0.9600 . ?
C67A H67C 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C68A H68A 0.9600 . ?
C68A H68B 0.9600 . ?
C68A H68C 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
O1 Gd1 C1 77.78(11) . . ?
N1 Gd1 O1 156.36(10) . . ?
N1 Gd1 N2 75.90(10) . . ?
N1 Gd1 C1 81.17(11) . . ?
N1 Gd1 C33 102.45(13) . . ?
N2 Gd1 O1 107.18(9) . . ?
N2 Gd1 C1 123.47(11) . . ?
N2 Gd1 C33 127.33(13) . . ?
C33 Gd1 O1 94.13(12) . . ?
C33 Gd1 C1 107.68(15) . . ?
C33 Si1 C34 111.5(2) . . ?
C33 Si1 C32 112.1(2) . . ?
C33 Si1 C31 112.2(2) . . ?
C34 Si1 C32 106.7(2) . . ?
C34 Si1 C31 105.7(2) . . ?
C31 Si1 C32 108.3(2) . . ?
C10 O1 Gd1 115.4(2) . . ?
C11 O1 Gd1 127.5(3) . . ?
C11 O1 C10 114.2(3) . . ?
C1 N3 C9 126.0(4) . . ?
C8 N3 C1 110.9(3) . . ?
C8 N3 C9 123.1(3) . . ?
C13 N1 Gd1 106.1(2) . . ?
C14 N1 Gd1 134.3(3) . . ?
C14 N1 C13 119.6(3) . . ?
C16 N2 Gd1 133.2(2) . . ?
C16 N2 C19 118.6(3) . . ?
C19 N2 Gd1 108.2(2) . . ?
N3 C1 Gd1 125.8(3) . . ?
C2 C1 Gd1 123.7(3) . . ?
C2 C1 N3 105.0(3) . . ?
C1 C2 C3 110.2(3) . . ?
C1 C2 C12 126.4(4) . . ?
C3 C2 C12 123.4(4) . . ?
C4 C3 C2 135.2(4) . . ?
C8 C3 C2 106.2(4) . . ?
C8 C3 C4 118.6(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.6(5) . . ?
C8 C7 H7 121.2 . . ?
N3 C8 C3 107.7(3) . . ?
N3 C8 C7 130.7(4) . . ?
C3 C8 C7 121.5(4) . . ?
N3 C9 H9A 108.7 . . ?
N3 C9 H9B 108.7 . . ?
N3 C9 C10 114.4(4) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
O1 C10 C9 112.4(4) . . ?
O1 C10 H10A 109.1 . . ?
O1 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 108.7 . . ?
C2 C12 H12B 108.7 . . ?
C2 C12 C13 114.0(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
N1 C13 C12 112.4(3) . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
N1 C14 C15 123.0(3) . . ?
N1 C14 C17 121.7(4) . . ?
C15 C14 C17 115.4(3) . . ?
C14 C15 H15 115.0 . . ?
C16 C15 C14 130.1(3) . . ?
C16 C15 H15 115.0 . . ?
N2 C16 C15 123.3(3) . . ?
N2 C16 C18 120.2(3) . . ?
C15 C16 C18 116.5(3) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 119.4(3) . . ?
C20 C19 C24 121.0(4) . . ?
C24 C19 N2 119.5(3) . . ?
C19 C20 C21 118.4(4) . . ?
C19 C20 C25 122.9(4) . . ?
C21 C20 C25 118.6(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C28 122.7(4) . . ?
C23 C24 C19 117.9(4) . . ?
C23 C24 C28 119.4(4) . . ?
C20 C25 H25 107.6 . . ?
C20 C25 C26 112.2(4) . . ?
C20 C25 C27 111.7(4) . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 109.8(4) . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.2 . . ?
C29 C28 C24 113.5(5) . . ?
C29 C28 H28 107.2 . . ?
C29 C28 C30 109.4(4) . . ?
C30 C28 C24 111.9(4) . . ?
C30 C28 H28 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Gd1 C33 H33A 105.7 . . ?
Gd1 C33 H33B 105.7 . . ?
Si1 C33 Gd1 126.5(2) . . ?
Si1 C33 H33A 105.7 . . ?
Si1 C33 H33B 105.7 . . ?
H33A C33 H33B 106.1 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31E 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31E 109.5 . . ?
H31B C31 H31E 109.5 . . ?
O1A Gd1A C1A 77.55(12) . . ?
N1A Gd1A O1A 156.03(11) . . ?
N1A Gd1A N2A 76.89(11) . . ?
N1A Gd1A C1A 80.01(12) . . ?
N1A Gd1A C33A 100.29(13) . . ?
N2A Gd1A O1A 109.03(10) . . ?
N2A Gd1A C1A 123.69(12) . . ?
N2A Gd1A C33A 119.98(13) . . ?
C33A Gd1A O1A 96.54(13) . . ?
C33A Gd1A C1A 114.28(14) . . ?
C31A Si2 C33A 106.3(7) . . ?
C32A Si2 C33A 109.9(8) . . ?
C32A Si2 C31A 114.8(10) . . ?
C32A Si2 C34A 112.1(9) . . ?
C34A Si2 C33A 110.3(9) . . ?
C34A Si2 C31A 103.1(8) . . ?
C33A Si2A C66A 116.1(10) . 6_575 ?
C33A Si2A C67A 115.9(11) . 3_454 ?
C33A Si2A C68A 120.0(14) . 6_575 ?
C10A O1A Gd1A 115.3(2) . . ?
C11A O1A Gd1A 131.3(3) . . ?
C11A O1A C10A 113.3(3) . . ?
C1A N3A C9A 126.2(4) . . ?
C8A N3A C1A 111.1(4) . . ?
C8A N3A C9A 122.7(4) . . ?
C13A N1A Gd1A 107.3(2) . . ?
C14A N1A Gd1A 132.9(3) . . ?
C14A N1A C13A 119.7(3) . . ?
C16A N2A Gd1A 132.9(3) . . ?
C16A N2A C19A 118.6(3) . . ?
C19A N2A Gd1A 108.4(2) . . ?
N3A C1A Gd1A 125.9(3) . . ?
C2A C1A Gd1A 124.5(3) . . ?
C2A C1A N3A 105.1(4) . . ?
C1A C2A C3A 109.6(4) . . ?
C1A C2A C12A 126.2(4) . . ?
C3A C2A C12A 124.1(4) . . ?
C4A C3A C2A 134.0(4) . . ?
C8A C3A C2A 105.9(4) . . ?
C8A C3A C4A 120.0(4) . . ?
C3A C4A H4A 121.1 . . ?
C5A C4A C3A 117.8(5) . . ?
C5A C4A H4A 121.1 . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 121.0(6) . . ?
C6A C5A H5A 119.5 . . ?
C5A C6A H6A 119.0 . . ?
C7A C6A C5A 122.0(6) . . ?
C7A C6A H6A 119.0 . . ?
C6A C7A H7A 121.1 . . ?
C6A C7A C8A 117.7(6) . . ?
C8A C7A H7A 121.1 . . ?
N3A C8A C3A 108.2(4) . . ?
N3A C8A C7A 130.5(5) . . ?
C3A C8A C7A 121.3(5) . . ?
N3A C9A H9AA 108.7 . . ?
N3A C9A H9AB 108.7 . . ?
N3A C9A C10A 114.0(4) . . ?
H9AA C9A H9AB 107.6 . . ?
C10A C9A H9AA 108.7 . . ?
C10A C9A H9AB 108.7 . . ?
O1A C10A C9A 113.8(4) . . ?
O1A C10A H10C 108.8 . . ?
O1A C10A H10D 108.8 . . ?
C9A C10A H10C 108.8 . . ?
C9A C10A H10D 108.8 . . ?
H10C C10A H10D 107.7 . . ?
O1A C11A H11D 109.5 . . ?
O1A C11A H11E 109.5 . . ?
O1A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C2A C12A H12C 109.0 . . ?
C2A C12A H12D 109.0 . . ?
C2A C12A C13A 113.0(3) . . ?
H12C C12A H12D 107.8 . . ?
C13A C12A H12C 109.0 . . ?
C13A C12A H12D 109.0 . . ?
N1A C13A C12A 112.8(3) . . ?
N1A C13A H13C 109.0 . . ?
N1A C13A H13D 109.0 . . ?
C12A C13A H13C 109.0 . . ?
C12A C13A H13D 109.0 . . ?
H13C C13A H13D 107.8 . . ?
N1A C14A C15A 123.7(3) . . ?
N1A C14A C17A 121.4(4) . . ?
C15A C14A C17A 115.0(4) . . ?
C14A C15A H15A 115.3 . . ?
C16A C15A C14A 129.4(4) . . ?
C16A C15A H15A 115.3 . . ?
N2A C16A C15A 123.4(4) . . ?
N2A C16A C18A 120.3(3) . . ?
C15A C16A C18A 116.2(4) . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C24A C19A N2A 119.8(4) . . ?
C24A C19A C20A 120.5(4) . . ?
C20A C19A N2A 119.6(4) . . ?
C19A C24A C25A 122.2(4) . . ?
C23A C24A C19A 117.7(4) . . ?
C23A C24A C25A 120.1(4) . . ?
C24A C23A H23A 119.5 . . ?
C22A C23A C24A 121.1(4) . . ?
C22A C23A H23A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C21A C22A C23A 120.9(4) . . ?
C21A C22A H22A 119.5 . . ?
C22A C21A H21A 119.5 . . ?
C22A C21A C20A 120.9(5) . . ?
C20A C21A H21A 119.5 . . ?
C19A C20A C28A 122.3(4) . . ?
C21A C20A C19A 118.7(4) . . ?
C21A C20A C28A 118.9(4) . . ?
C24A C25A H25A 107.7 . . ?
C24A C25A C27A 110.4(4) . . ?
C24A C25A C26A 113.2(4) . . ?
C27A C25A H25A 107.7 . . ?
C26A C25A H25A 107.7 . . ?
C26A C25A C27A 110.0(4) . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C20A C28A H28A 107.9 . . ?
C20A C28A C29A 113.1(5) . . ?
C30A C28A C20A 109.9(5) . . ?
C30A C28A H28A 107.9 . . ?
C30A C28A C29A 110.1(5) . . ?
C29A C28A H28A 107.9 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
Gd1A C33A H33C 105.2 . . ?
Gd1A C33A H33D 105.2 . . ?
Gd1A C33A H31C 105.4 . . ?
Gd1A C33A H31D 105.4 . . ?
Si2 C33A Gd1A 128.4(4) . . ?
Si2 C33A H33C 105.2 . . ?
Si2 C33A H33D 105.2 . . ?
Si2A C33A Gd1A 127.6(6) . . ?
Si2A C33A H31C 105.4 . . ?
Si2A C33A H31D 105.4 . . ?
H33C C33A H33D 105.9 . . ?
H31C C33A H31D 106.0 . . ?
Si2 C31A H31F 109.5 . . ?
Si2 C31A H31G 109.5 . . ?
Si2 C31A H31H 109.5 . . ?
H31F C31A H31G 109.5 . . ?
H31F C31A H31H 109.5 . . ?
H31G C31A H31H 109.5 . . ?
Si2A C66A H66A 109.5 6_576 . ?
Si2A C66A H66B 109.5 6_576 . ?
Si2A C66A H66C 109.5 6_576 . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
Si2 C32A H32D 109.5 . . ?
Si2 C32A H32E 109.5 . . ?
Si2 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Si2A C67A H67A 109.5 3_546 . ?
Si2A C67A H67B 109.5 3_546 . ?
Si2A C67A H67C 109.5 3_546 . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
Si2 C34A H34D 109.5 . . ?
Si2 C34A H34E 109.5 . . ?
Si2 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si2A C68A H68A 109.5 6_576 . ?
Si2A C68A H68B 109.5 6_576 . ?
Si2A C68A H68C 109.5 6_576 . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 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
Gd1 O1 C10 C9 79.6(4) . . . . ?
Gd1 N1 C13 C12 -89.8(3) . . . . ?
Gd1 N1 C14 C15 4.8(6) . . . . ?
Gd1 N1 C14 C17 -174.8(3) . . . . ?
Gd1 N2 C16 C15 -2.0(5) . . . . ?
Gd1 N2 C16 C18 178.0(3) . . . . ?
Gd1 N2 C19 C20 -84.3(3) . . . . ?
Gd1 N2 C19 C24 91.7(3) . . . . ?
Gd1 C1 C2 C3 152.8(2) . . . . ?
Gd1 C1 C2 C12 -26.2(5) . . . . ?
N3 C1 C2 C3 -2.4(4) . . . . ?
N3 C1 C2 C12 178.7(3) . . . . ?
N3 C9 C10 O1 -70.6(5) . . . . ?
N1 C14 C15 C16 1.1(6) . . . . ?
N2 C19 C20 C21 176.1(3) . . . . ?
N2 C19 C20 C25 -5.7(6) . . . . ?
N2 C19 C24 C23 -176.7(3) . . . . ?
N2 C19 C24 C28 3.3(6) . . . . ?
C1 N3 C8 C3 -1.7(4) . . . . ?
C1 N3 C8 C7 175.5(4) . . . . ?
C1 N3 C9 C10 10.8(6) . . . . ?
C1 C2 C3 C4 -176.2(4) . . . . ?
C1 C2 C3 C8 1.4(4) . . . . ?
C1 C2 C12 C13 0.1(6) . . . . ?
C2 C3 C4 C5 175.8(4) . . . . ?
C2 C3 C8 N3 0.2(4) . . . . ?
C2 C3 C8 C7 -177.3(3) . . . . ?
C2 C12 C13 N1 66.3(4) . . . . ?
C3 C2 C12 C13 -178.7(3) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C3 C8 N3 178.3(3) . . . . ?
C4 C3 C8 C7 0.7(6) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
C6 C7 C8 N3 -176.4(4) . . . . ?
C6 C7 C8 C3 0.6(6) . . . . ?
C8 N3 C1 Gd1 -151.9(3) . . . . ?
C8 N3 C1 C2 2.6(4) . . . . ?
C8 N3 C9 C10 -166.9(4) . . . . ?
C8 C3 C4 C5 -1.6(6) . . . . ?
C9 N3 C1 Gd1 30.2(5) . . . . ?
C9 N3 C1 C2 -175.3(4) . . . . ?
C9 N3 C8 C3 176.2(4) . . . . ?
C9 N3 C8 C7 -6.5(6) . . . . ?
C11 O1 C10 C9 -118.0(4) . . . . ?
C12 C2 C3 C4 2.8(7) . . . . ?
C12 C2 C3 C8 -179.6(3) . . . . ?
C13 N1 C14 C15 -174.9(3) . . . . ?
C13 N1 C14 C17 5.5(5) . . . . ?
C14 N1 C13 C12 90.0(4) . . . . ?
C14 C15 C16 N2 -2.5(6) . . . . ?
C14 C15 C16 C18 177.5(4) . . . . ?
C16 N2 C19 C20 96.4(4) . . . . ?
C16 N2 C19 C24 -87.5(4) . . . . ?
C17 C14 C15 C16 -179.2(4) . . . . ?
C19 N2 C16 C15 177.0(3) . . . . ?
C19 N2 C16 C18 -3.1(5) . . . . ?
C19 C20 C21 C22 1.0(6) . . . . ?
C19 C20 C25 C26 -113.2(5) . . . . ?
C19 C20 C25 C27 123.0(5) . . . . ?
C19 C24 C28 C29 120.5(5) . . . . ?
C19 C24 C28 C30 -115.1(5) . . . . ?
C20 C19 C24 C23 -0.7(6) . . . . ?
C20 C19 C24 C28 179.3(4) . . . . ?
C20 C21 C22 C23 -1.5(7) . . . . ?
C21 C20 C25 C26 65.0(6) . . . . ?
C21 C20 C25 C27 -58.8(6) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 C19 0.2(7) . . . . ?
C22 C23 C24 C28 -179.8(4) . . . . ?
C23 C24 C28 C29 -59.6(6) . . . . ?
C23 C24 C28 C30 64.9(6) . . . . ?
C24 C19 C20 C21 0.1(6) . . . . ?
C24 C19 C20 C25 178.3(4) . . . . ?
C25 C20 C21 C22 -177.3(4) . . . . ?
C34 Si1 C33 Gd1 -14.5(4) . . . . ?
C32 Si1 C33 Gd1 -134.0(3) . . . . ?
C31 Si1 C33 Gd1 103.8(3) . . . . ?
Gd1A O1A C10A C9A 78.6(5) . . . . ?
Gd1A N1A C13A C12A -91.1(3) . . . . ?
Gd1A N1A C14A C15A 6.4(6) . . . . ?
Gd1A N1A C14A C17A -173.3(3) . . . . ?
Gd1A N2A C16A C15A -4.4(5) . . . . ?
Gd1A N2A C16A C18A 178.2(3) . . . . ?
Gd1A N2A C19A C24A 96.1(3) . . . . ?
Gd1A N2A C19A C20A -80.0(4) . . . . ?
Gd1A C1A C2A C3A 155.1(3) . . . . ?
Gd1A C1A C2A C12A -25.8(6) . . . . ?
N3A C1A C2A C3A -2.0(4) . . . . ?
N3A C1A C2A C12A 177.1(4) . . . . ?
N3A C9A C10A O1A -72.9(6) . . . . ?
N1A C14A C15A C16A 2.7(7) . . . . ?
N2A C19A C24A C23A -177.7(3) . . . . ?
N2A C19A C24A C25A 1.7(6) . . . . ?
N2A C19A C20A C21A 179.5(4) . . . . ?
N2A C19A C20A C28A -3.1(6) . . . . ?
C1A N3A C8A C3A -2.1(5) . . . . ?
C1A N3A C8A C7A 178.1(4) . . . . ?
C1A N3A C9A C10A 13.9(7) . . . . ?
C1A C2A C3A C4A -177.6(4) . . . . ?
C1A C2A C3A C8A 0.8(5) . . . . ?
C1A C2A C12A C13A -0.4(6) . . . . ?
C2A C3A C4A C5A 177.9(4) . . . . ?
C2A C3A C8A N3A 0.8(5) . . . . ?
C2A C3A C8A C7A -179.4(4) . . . . ?
C2A C12A C13A N1A 66.2(5) . . . . ?
C3A C2A C12A C13A 178.5(4) . . . . ?
C3A C4A C5A C6A 0.8(7) . . . . ?
C4A C3A C8A N3A 179.4(4) . . . . ?
C4A C3A C8A C7A -0.7(6) . . . . ?
C4A C5A C6A C7A -0.3(9) . . . . ?
C5A C6A C7A C8A -0.7(8) . . . . ?
C6A C7A C8A N3A -179.0(5) . . . . ?
C6A C7A C8A C3A 1.2(7) . . . . ?
C8A N3A C1A Gd1A -154.1(3) . . . . ?
C8A N3A C1A C2A 2.5(4) . . . . ?
C8A N3A C9A C10A -164.2(4) . . . . ?
C8A C3A C4A C5A -0.3(6) . . . . ?
C9A N3A C1A Gd1A 27.6(6) . . . . ?
C9A N3A C1A C2A -175.8(4) . . . . ?
C9A N3A C8A C3A 176.3(4) . . . . ?
C9A N3A C8A C7A -3.6(7) . . . . ?
C11A O1A C10A C9A -98.5(5) . . . . ?
C12A C2A C3A C4A 3.3(7) . . . . ?
C12A C2A C3A C8A -178.3(4) . . . . ?
C13A N1A C14A C15A -177.1(3) . . . . ?
C13A N1A C14A C17A 3.2(5) . . . . ?
C14A N1A C13A C12A 91.6(4) . . . . ?
C14A C15A C16A N2A -3.7(6) . . . . ?
C14A C15A C16A C18A 173.9(4) . . . . ?
C16A N2A C19A C24A -83.5(4) . . . . ?
C16A N2A C19A C20A 100.4(4) . . . . ?
C17A C14A C15A C16A -177.6(4) . . . . ?
C19A N2A C16A C15A 175.2(3) . . . . ?
C19A N2A C16A C18A -2.2(5) . . . . ?
C19A C24A C23A C22A -0.4(6) . . . . ?
C19A C24A C25A C27A -101.2(5) . . . . ?
C19A C24A C25A C26A 135.0(4) . . . . ?
C19A C20A C28A C30A -100.6(5) . . . . ?
C19A C20A C28A C29A 135.9(5) . . . . ?
C24A C19A C20A C21A 3.5(6) . . . . ?
C24A C19A C20A C28A -179.2(4) . . . . ?
C24A C23A C22A C21A 0.5(7) . . . . ?
C23A C24A C25A C27A 78.1(5) . . . . ?
C23A C24A C25A C26A -45.7(6) . . . . ?
C23A C22A C21A C20A 1.4(7) . . . . ?
C22A C21A C20A C19A -3.3(7) . . . . ?
C22A C21A C20A C28A 179.2(5) . . . . ?
C21A C20A C28A C30A 76.7(6) . . . . ?
C21A C20A C28A C29A -46.8(7) . . . . ?
C20A C19A C24A C23A -1.6(6) . . . . ?
C20A C19A C24A C25A 177.7(4) . . . . ?
C25A C24A C23A C22A -179.7(4) . . . . ?
C66A Si2A C33A Gd1A 61.4(13) 6_575 . . . ?
C67A Si2A C33A Gd1A 165.0(10) 3_454 . . . ?
C68A Si2A C33A Gd1A -63.3(19) 6_575 . . . ?

_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 0.305 0.750 393.6 12.4 ?
2 0.000 0.121 0.250 14.1 0.0 ?
3 0.000 0.695 0.250 393.6 13.2 ?
4 0.000 0.879 0.750 14.1 0.0 ?
5 0.500 0.195 0.250 393.6 13.2 ?
6 0.500 0.805 0.750 393.6 12.4 ?
7 0.500 0.379 0.750 14.1 0.0 ?
8 0.500 0.621 0.250 14.1 0.0 ?

_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_2c
_database_code_depnum_ccdc_archive 'CCDC 2296632'
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H50 N3 O Si Yb)'
_chemical_formula_sum            'C68 H100 N6 O2 Si2 Yb2'
_chemical_formula_weight         1435.79
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.46(5)
_cell_length_b                   23.07(3)
_cell_length_c                   23.60(3)
_cell_angle_alpha                90
_cell_angle_beta                 129.797(13)
_cell_angle_gamma                90
_cell_volume                     14828(33)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.933
_cell_measurement_theta_min      2.247
_shelx_estimated_absorpt_T_max   0.626
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1198 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.6060. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81118
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.730
_diffrn_reflns_theta_min         1.157
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10334
_reflns_number_total             16820
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         16820
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+6.4998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si2A-C33A \\sim Si2-C33A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Si2) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C34A)
\\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C67A) \\sim Ueq,
Uanis(C66A) \\sim Ueq, Uanis(Si2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10A) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Si2, Si2A, C31A, C66A, C32A, C67A, C34A, C68A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Si2A)=Sof(H31C)=Sof(H31D)=Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C67A)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68A)=Sof(H68A)=Sof(H68B)=
 Sof(H68C)=1-FVAR(1)
 Sof(Si2)=Sof(H33C)=Sof(H33D)=Sof(C31A)=Sof(H31F)=Sof(H31G)=Sof(H31H)=
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C25A(H25A), C28A(H28A)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C33(H33A,H33B),
 C9A(H9AA,H9AB), C10A(H10C,H10D), C12A(H12C,H12D), C13A(H13C,H13D), C33A(H33C,
 H33D), C33A(H31C,H31D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C15(H15), C21(H21), C22(H22), C23(H23),
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C15A(H15A), C23A(H23A), C22A(H22A),
 C21A(H21A)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31E), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C11A(H11D,H11E,H11F),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C27A(H27D,H27E,H27F), C26A(H26D,
 H26E,H26F), C30A(H30D,H30E,H30F), C29A(H29D,H29E,H29F), C31A(H31F,H31G,H31H),
 C66A(H66A,H66B,H66C), C32A(H32D,H32E,H32F), C67A(H67A,H67B,H67C), C34A(H34D,
 H34E,H34F), C68A(H68A,H68B,H68C)
;
_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
Yb1 Yb 0.55007(2) 0.16757(2) 0.15066(2) 0.05150(8) Uani 1 1 d . . . . .
Si1 Si 0.44853(6) 0.06107(7) 0.07954(10) 0.0711(5) Uani 1 1 d . . . . .
O1 O 0.59576(14) 0.19137(18) 0.27658(19) 0.0710(10) Uani 1 1 d . . . . .
N3 N 0.56030(16) 0.3093(2) 0.2003(3) 0.0679(12) Uani 1 1 d . . . . .
N1 N 0.51265(15) 0.17847(17) 0.0286(2) 0.0553(11) Uani 1 1 d . . . . .
N2 N 0.60796(14) 0.12588(17) 0.1477(2) 0.0514(10) Uani 1 1 d . . . . .
C1 C 0.53404(18) 0.2684(2) 0.1415(3) 0.0592(13) Uani 1 1 d . . . . .
C2 C 0.51235(19) 0.3009(2) 0.0782(3) 0.0593(13) Uani 1 1 d . . . . .
C3 C 0.5266(2) 0.3611(3) 0.0973(4) 0.0685(15) Uani 1 1 d . U . . .
C4 C 0.5192(2) 0.4115(3) 0.0585(4) 0.0839(19) Uani 1 1 d . U . . .
H4 H 0.499323 0.410930 0.007340 0.101 Uiso 1 1 calc R U . . .
C5 C 0.5421(3) 0.4625(3) 0.0976(5) 0.101(2) Uani 1 1 d . U . . .
H5 H 0.536886 0.496032 0.071522 0.121 Uiso 1 1 calc R U . . .
C6 C 0.5714(3) 0.4654(3) 0.1713(6) 0.104(2) Uani 1 1 d . U . . .
H6 H 0.586747 0.500216 0.194870 0.124 Uiso 1 1 calc R U . . .
C7 C 0.5793(2) 0.4169(3) 0.2135(4) 0.097(2) Uani 1 1 d . U . . .
H7 H 0.597993 0.419326 0.264394 0.116 Uiso 1 1 calc R U . . .
C8 C 0.5573(2) 0.3635(3) 0.1749(4) 0.0715(16) Uani 1 1 d . U . . .
C9 C 0.5860(3) 0.2965(3) 0.2770(4) 0.094(2) Uani 1 1 d . . . . .
H9A H 0.577588 0.325674 0.296900 0.113 Uiso 1 1 calc R U . . .
H9B H 0.621001 0.298961 0.303837 0.113 Uiso 1 1 calc R U . . .
C10 C 0.5744(3) 0.2380(4) 0.2897(3) 0.095(2) Uani 1 1 d . . . . .
H10A H 0.586876 0.235622 0.340059 0.114 Uiso 1 1 calc R U . . .
H10B H 0.539102 0.233025 0.257125 0.114 Uiso 1 1 calc R U . . .
C11 C 0.6279(3) 0.1565(3) 0.3388(4) 0.118(3) Uani 1 1 d . . . . .
H11A H 0.610309 0.138565 0.352491 0.176 Uiso 1 1 calc R U . . .
H11B H 0.653939 0.179904 0.378839 0.176 Uiso 1 1 calc R U . . .
H11C H 0.641392 0.127032 0.327625 0.176 Uiso 1 1 calc R U . . .
C12 C 0.4793(2) 0.2784(3) 0.0002(3) 0.0692(15) Uani 1 1 d . . . . .
H12A H 0.494666 0.285882 -0.021408 0.083 Uiso 1 1 calc R U . . .
H12B H 0.448608 0.299677 -0.028302 0.083 Uiso 1 1 calc R U . . .
C13 C 0.46846(18) 0.2141(2) -0.0054(3) 0.0674(15) Uani 1 1 d . . . . .
H13A H 0.454853 0.206121 0.018677 0.081 Uiso 1 1 calc R U . . .
H13B H 0.444021 0.203556 -0.056966 0.081 Uiso 1 1 calc R U . . .
C14 C 0.52473(19) 0.1605(2) -0.0111(3) 0.0555(13) Uani 1 1 d . . . . .
C15 C 0.56869(19) 0.1304(2) 0.0185(3) 0.0565(13) Uani 1 1 d . . . . .
H15 H 0.572151 0.118901 -0.015767 0.068 Uiso 1 1 calc R U . . .
C16 C 0.60742(18) 0.1155(2) 0.0912(3) 0.0549(12) Uani 1 1 d . . . . .
C17 C 0.4909(2) 0.1707(3) -0.0943(3) 0.0760(17) Uani 1 1 d . . . . .
H17A H 0.459149 0.154568 -0.116976 0.114 Uiso 1 1 calc R U . . .
H17B H 0.504518 0.152317 -0.114153 0.114 Uiso 1 1 calc R U . . .
H17C H 0.487836 0.211568 -0.103964 0.114 Uiso 1 1 calc R U . . .
C18 C 0.6501(2) 0.0850(3) 0.1045(3) 0.0794(18) Uani 1 1 d . . . . .
H18A H 0.679774 0.106128 0.140396 0.119 Uiso 1 1 calc R U . . .
H18B H 0.644699 0.082901 0.059145 0.119 Uiso 1 1 calc R U . . .
H18C H 0.652994 0.046496 0.122396 0.119 Uiso 1 1 calc R U . . .
C19 C 0.65238(18) 0.1092(2) 0.2213(3) 0.0564(13) Uani 1 1 d . . . . .
C20 C 0.6546(2) 0.0538(2) 0.2490(3) 0.0640(14) Uani 1 1 d . . . . .
C21 C 0.6971(2) 0.0399(3) 0.3220(3) 0.0757(17) Uani 1 1 d . . . . .
H21 H 0.699622 0.003976 0.342070 0.091 Uiso 1 1 calc R U . . .
C22 C 0.7345(2) 0.0796(3) 0.3629(3) 0.092(2) Uani 1 1 d . . . . .
H22 H 0.762226 0.070103 0.410577 0.111 Uiso 1 1 calc R U . . .
C23 C 0.7317(2) 0.1326(3) 0.3349(4) 0.0844(19) Uani 1 1 d . . . . .
H23 H 0.757751 0.158343 0.363819 0.101 Uiso 1 1 calc R U . . .
C24 C 0.6912(2) 0.1492(3) 0.2648(3) 0.0672(15) Uani 1 1 d . . . . .
C25 C 0.6141(2) 0.0082(3) 0.2039(3) 0.0789(18) Uani 1 1 d . . . . .
H25 H 0.588020 0.024745 0.155218 0.095 Uiso 1 1 calc R U . . .
C26 C 0.6334(3) -0.0470(3) 0.1928(5) 0.128(3) Uani 1 1 d . . . . .
H26A H 0.648590 -0.036550 0.172093 0.191 Uiso 1 1 calc R U . . .
H26B H 0.606602 -0.072994 0.159906 0.191 Uiso 1 1 calc R U . . .
H26C H 0.657136 -0.065741 0.239486 0.191 Uiso 1 1 calc R U . . .
C27 C 0.5917(3) -0.0087(4) 0.2385(5) 0.128(3) Uani 1 1 d . . . . .
H27A H 0.616970 -0.023028 0.287519 0.193 Uiso 1 1 calc R U . . .
H27B H 0.567620 -0.038480 0.209408 0.193 Uiso 1 1 calc R U . . .
H27C H 0.576390 0.024494 0.240685 0.193 Uiso 1 1 calc R U . . .
C28 C 0.6902(2) 0.2096(3) 0.2359(4) 0.089(2) Uani 1 1 d . . . . .
H28 H 0.658376 0.213598 0.186359 0.107 Uiso 1 1 calc R U . . .
C29 C 0.7290(4) 0.2175(4) 0.2292(6) 0.162(4) Uani 1 1 d . . . . .
H29A H 0.754196 0.242545 0.267835 0.242 Uiso 1 1 calc R U . . .
H29B H 0.714722 0.234492 0.182180 0.242 Uiso 1 1 calc R U . . .
H29C H 0.742943 0.180518 0.233165 0.242 Uiso 1 1 calc R U . . .
C30 C 0.6937(3) 0.2573(3) 0.2825(5) 0.125(3) Uani 1 1 d . . . . .
H30A H 0.665935 0.255371 0.280850 0.188 Uiso 1 1 calc R U . . .
H30B H 0.693945 0.294165 0.263858 0.188 Uiso 1 1 calc R U . . .
H30C H 0.723362 0.252884 0.332544 0.188 Uiso 1 1 calc R U . . .
C33 C 0.4908(2) 0.1178(3) 0.1463(4) 0.0834(19) Uani 1 1 d . . . . .
H33A H 0.508415 0.100273 0.194621 0.100 Uiso 1 1 calc R U . . .
H33B H 0.470008 0.147453 0.142729 0.100 Uiso 1 1 calc R U . . .
C31 C 0.4698(3) 0.0309(3) 0.0304(4) 0.094(2) Uani 1 1 d . . . . .
H31A H 0.472231 0.061726 0.005510 0.141 Uiso 1 1 calc R U . . .
H31B H 0.446644 0.002573 -0.005035 0.141 Uiso 1 1 calc R U . . .
H31E H 0.501342 0.013073 0.065479 0.141 Uiso 1 1 calc R U . . .
C32 C 0.3843(2) 0.0906(3) 0.0061(4) 0.104(2) Uani 1 1 d . . . . .
H32A H 0.385858 0.123438 -0.017418 0.157 Uiso 1 1 calc R U . . .
H32B H 0.370534 0.102234 0.028430 0.157 Uiso 1 1 calc R U . . .
H32C H 0.364153 0.061061 -0.030044 0.157 Uiso 1 1 calc R U . . .
C34 C 0.4439(2) -0.0019(3) 0.1254(4) 0.098(2) Uani 1 1 d . . . . .
H34A H 0.427549 -0.033588 0.091226 0.147 Uiso 1 1 calc R U . . .
H34B H 0.425612 0.009493 0.140694 0.147 Uiso 1 1 calc R U . . .
H34C H 0.476279 -0.013826 0.167680 0.147 Uiso 1 1 calc R U . . .
Yb1A Yb 0.85312(2) -0.05441(2) 0.57895(2) 0.06062(9) Uani 1 1 d . . . . .
Si2 Si 0.8594(5) -0.1373(5) 0.7215(7) 0.094(3) Uani 0.681(14) 1 d D U P A 1
Si2A Si 0.8689(9) -0.1463(10) 0.7284(13) 0.083(5) Uani 0.319(14) 1 d D U P A 2
O1A O 0.92798(13) -0.04201(19) 0.6006(2) 0.0808(12) Uani 1 1 d . . . . .
N4 N 0.89003(17) 0.0828(2) 0.5777(3) 0.0713(13) Uani 1 1 d . . . . .
N1A N 0.77771(16) -0.03400(19) 0.5432(3) 0.0604(11) Uani 1 1 d . . . . .
N2A N 0.80500(14) -0.11049(18) 0.4745(2) 0.0578(11) Uani 1 1 d . . . . .
C1A C 0.85852(19) 0.0492(2) 0.5821(3) 0.0637(15) Uani 1 1 d . . . . .
C2A C 0.82104(19) 0.0873(3) 0.5624(3) 0.0640(14) Uani 1 1 d . . . . .
C3A C 0.8286(2) 0.1428(3) 0.5434(3) 0.0705(16) Uani 1 1 d . U . . .
C4A C 0.8015(3) 0.1951(3) 0.5165(3) 0.0872(19) Uani 1 1 d . U . . .
H4A H 0.772444 0.199048 0.508897 0.105 Uiso 1 1 calc R U . . .
C5A C 0.8201(3) 0.2405(3) 0.5018(4) 0.102(2) Uani 1 1 d . U . . .
H5A H 0.803452 0.275703 0.485515 0.122 Uiso 1 1 calc R U . . .
C6A C 0.8620(4) 0.2350(3) 0.5106(4) 0.106(2) Uani 1 1 d . U . . .
H6A H 0.872091 0.266057 0.497985 0.127 Uiso 1 1 calc R U . . .
C7A C 0.8902(3) 0.1845(3) 0.5380(4) 0.096(2) Uani 1 1 d . U . . .
H7A H 0.919329 0.181620 0.545629 0.116 Uiso 1 1 calc R U . . .
C8A C 0.8721(2) 0.1376(3) 0.5534(3) 0.0730(16) Uani 1 1 d . U . . .
C9A C 0.9369(2) 0.0635(3) 0.5993(4) 0.098(2) Uani 1 1 d . U . . .
H9AA H 0.961156 0.093866 0.627747 0.117 Uiso 1 1 calc R U . . .
H9AB H 0.933191 0.056861 0.555399 0.117 Uiso 1 1 calc R U . . .
C10A C 0.9548(2) 0.0096(4) 0.6438(4) 0.096(2) Uani 1 1 d . U . . .
H10C H 0.989253 0.004447 0.667855 0.115 Uiso 1 1 calc R U . . .
H10D H 0.952136 0.013708 0.682057 0.115 Uiso 1 1 calc R U . . .
C11A C 0.9524(2) -0.0744(4) 0.5820(5) 0.130(3) Uani 1 1 d . . . . .
H11D H 0.934070 -0.108997 0.556383 0.195 Uiso 1 1 calc R U . . .
H11E H 0.984574 -0.084742 0.626215 0.195 Uiso 1 1 calc R U . . .
H11F H 0.955262 -0.051608 0.550917 0.195 Uiso 1 1 calc R U . . .
C12A C 0.7793(2) 0.0728(3) 0.5623(4) 0.0786(17) Uani 1 1 d . . . . .
H12C H 0.748480 0.076291 0.512424 0.094 Uiso 1 1 calc R U . . .
H12D H 0.779074 0.100790 0.592726 0.094 Uiso 1 1 calc R U . . .
C13A C 0.7831(2) 0.0119(3) 0.5909(4) 0.0768(17) Uani 1 1 d . . . . .
H13C H 0.814704 0.007674 0.639821 0.092 Uiso 1 1 calc R U . . .
H13D H 0.757855 0.007148 0.595294 0.092 Uiso 1 1 calc R U . . .
C14A C 0.73380(19) -0.0565(2) 0.4900(3) 0.0630(15) Uani 1 1 d . . . . .
C15A C 0.72474(19) -0.0980(3) 0.4388(3) 0.0653(15) Uani 1 1 d . . . . .
H15A H 0.692601 -0.111396 0.405729 0.078 Uiso 1 1 calc R U . . .
C16A C 0.75677(19) -0.1214(2) 0.4308(3) 0.0607(14) Uani 1 1 d . . . . .
C17A C 0.6890(2) -0.0378(3) 0.4815(4) 0.098(2) Uani 1 1 d . . . . .
H17D H 0.694162 -0.047272 0.525611 0.147 Uiso 1 1 calc R U . . .
H17E H 0.660434 -0.057657 0.440316 0.147 Uiso 1 1 calc R U . . .
H17F H 0.684425 0.003283 0.473294 0.147 Uiso 1 1 calc R U . . .
C18A C 0.7337(2) -0.1617(3) 0.3649(4) 0.0806(18) Uani 1 1 d . . . . .
H18D H 0.735759 -0.144205 0.330031 0.121 Uiso 1 1 calc R U . . .
H18E H 0.699903 -0.168222 0.341902 0.121 Uiso 1 1 calc R U . . .
H18F H 0.750955 -0.197974 0.381294 0.121 Uiso 1 1 calc R U . . .
C19A C 0.83313(18) -0.1362(3) 0.4550(3) 0.0636(14) Uani 1 1 d . . . . .
C24A C 0.8591(2) -0.1871(3) 0.4895(4) 0.0729(16) Uani 1 1 d . . . . .
C23A C 0.8864(2) -0.2110(3) 0.4703(4) 0.094(2) Uani 1 1 d . . . . .
H23A H 0.903638 -0.245456 0.491975 0.112 Uiso 1 1 calc R U . . .
C22A C 0.8876(3) -0.1837(3) 0.4200(5) 0.099(2) Uani 1 1 d . . . . .
H22A H 0.905582 -0.199737 0.407605 0.118 Uiso 1 1 calc R U . . .
C21A C 0.8623(2) -0.1325(3) 0.3874(4) 0.088(2) Uani 1 1 d . . . . .
H21A H 0.864339 -0.114176 0.354294 0.105 Uiso 1 1 calc R U . . .
C20A C 0.8340(2) -0.1074(3) 0.4027(3) 0.0701(16) Uani 1 1 d . . . . .
C25A C 0.8603(3) -0.2187(3) 0.5471(5) 0.102(2) Uani 1 1 d . . . . .
H25A H 0.846877 -0.192319 0.562874 0.122 Uiso 1 1 calc R U . . .
C27A C 0.8274(4) -0.2722(4) 0.5138(6) 0.175(4) Uani 1 1 d . . . . .
H27D H 0.794438 -0.260842 0.472976 0.263 Uiso 1 1 calc R U . . .
H27E H 0.827736 -0.290837 0.550562 0.263 Uiso 1 1 calc R U . . .
H27F H 0.839298 -0.298683 0.497058 0.263 Uiso 1 1 calc R U . . .
C26A C 0.9113(4) -0.2370(5) 0.6160(5) 0.166(4) Uani 1 1 d . . . . .
H26D H 0.926264 -0.261035 0.602024 0.250 Uiso 1 1 calc R U . . .
H26E H 0.908575 -0.258260 0.648169 0.250 Uiso 1 1 calc R U . . .
H26F H 0.931157 -0.203139 0.641063 0.250 Uiso 1 1 calc R U . . .
C28A C 0.8063(2) -0.0517(3) 0.3655(4) 0.0797(18) Uani 1 1 d . . . . .
H28A H 0.782124 -0.047067 0.372659 0.096 Uiso 1 1 calc R U . . .
C30A C 0.7783(3) -0.0516(4) 0.2816(4) 0.125(3) Uani 1 1 d . . . . .
H30D H 0.801419 -0.053112 0.273121 0.188 Uiso 1 1 calc R U . . .
H30E H 0.759108 -0.016828 0.260175 0.188 Uiso 1 1 calc R U . . .
H30F H 0.757077 -0.084740 0.259412 0.188 Uiso 1 1 calc R U . . .
C29A C 0.8413(3) 0.0004(3) 0.4014(4) 0.104(2) Uani 1 1 d . . . . .
H29D H 0.854328 0.004245 0.451535 0.156 Uiso 1 1 calc R U . . .
H29E H 0.823779 0.035045 0.374584 0.156 Uiso 1 1 calc R U . . .
H29F H 0.867767 -0.005470 0.400568 0.156 Uiso 1 1 calc R U . . .
C33A C 0.8918(2) -0.0987(3) 0.6931(3) 0.0845(18) Uani 1 1 d D U . . .
H33C H 0.914540 -0.126602 0.699071 0.101 Uiso 0.681(14) 1 calc R U P A 1
H33D H 0.911626 -0.068890 0.729939 0.101 Uiso 0.681(14) 1 calc R U P A 1
H31C H 0.918311 -0.120706 0.701697 0.101 Uiso 0.319(14) 1 calc R U P A 2
H31D H 0.907423 -0.066903 0.728079 0.101 Uiso 0.319(14) 1 calc R U P A 2
C31A C 0.8032(5) -0.1758(6) 0.6430(8) 0.128(5) Uani 0.681(14) 1 d . U P A 1
H31F H 0.781277 -0.148541 0.604427 0.193 Uiso 0.681(14) 1 calc R U P A 1
H31G H 0.787278 -0.193582 0.659462 0.193 Uiso 0.681(14) 1 calc R U P A 1
H31H H 0.812159 -0.205047 0.624546 0.193 Uiso 0.681(14) 1 calc R U P A 1
C66A C 0.8441(17) -0.2070(19) 0.694(3) 0.203(15) Uani 0.319(14) 1 d . U P A 2
H66A H 0.816867 -0.211956 0.692721 0.305 Uiso 0.319(14) 1 calc R U P A 2
H66B H 0.867698 -0.237235 0.722651 0.305 Uiso 0.319(14) 1 calc R U P A 2
H66C H 0.832700 -0.208843 0.644153 0.305 Uiso 0.319(14) 1 calc R U P A 2
C32A C 0.8985(7) -0.2083(8) 0.7813(10) 0.198(8) Uani 0.681(14) 1 d . U P A 1
H32D H 0.895937 -0.237037 0.749537 0.297 Uiso 0.681(14) 1 calc R U P A 1
H32E H 0.885807 -0.223818 0.803899 0.297 Uiso 0.681(14) 1 calc R U P A 1
H32F H 0.932319 -0.197828 0.818882 0.297 Uiso 0.681(14) 1 calc R U P A 1
C67A C 0.9052(13) -0.1424(17) 0.8260(16) 0.160(12) Uani 0.319(14) 1 d . U P A 2
H67A H 0.894872 -0.171885 0.842161 0.239 Uiso 0.319(14) 1 calc R U P A 2
H67B H 0.901281 -0.104960 0.839427 0.239 Uiso 0.319(14) 1 calc R U P A 2
H67C H 0.939128 -0.148244 0.849098 0.239 Uiso 0.319(14) 1 calc R U P A 2
C34A C 0.8493(8) -0.0981(7) 0.7738(11) 0.172(7) Uani 0.681(14) 1 d . U P A 1
H34D H 0.879430 -0.095247 0.823716 0.258 Uiso 0.681(14) 1 calc R U P A 1
H34E H 0.825080 -0.117519 0.773141 0.258 Uiso 0.681(14) 1 calc R U P A 1
H34F H 0.837875 -0.059918 0.753429 0.258 Uiso 0.681(14) 1 calc R U P A 1
C68A C 0.8097(13) -0.0859(15) 0.713(2) 0.146(11) Uani 0.319(14) 1 d . U P A 2
H68A H 0.825612 -0.057996 0.752350 0.219 Uiso 0.319(14) 1 calc R U P A 2
H68B H 0.787514 -0.108905 0.714041 0.219 Uiso 0.319(14) 1 calc R U P A 2
H68C H 0.791673 -0.066114 0.666653 0.219 Uiso 0.319(14) 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
Yb1 O1 2.365(5) . ?
Yb1 N1 2.285(5) . ?
Yb1 N2 2.308(5) . ?
Yb1 C1 2.370(6) . ?
Yb1 C33 2.339(6) . ?
Si1 C33 1.848(6) . ?
Si1 C31 1.875(6) . ?
Si1 C32 1.897(7) . ?
Si1 C34 1.880(7) . ?
O1 C10 1.457(7) . ?
O1 C11 1.399(8) . ?
N3 C1 1.425(6) . ?
N3 C8 1.359(8) . ?
N3 C9 1.444(8) . ?
N1 C13 1.472(7) . ?
N1 C14 1.323(6) . ?
N2 C16 1.343(6) . ?
N2 C19 1.464(6) . ?
C1 C2 1.383(7) . ?
C2 C3 1.447(8) . ?
C2 C12 1.507(8) . ?
C3 C4 1.397(8) . ?
C3 C8 1.410(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.339(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.430(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.494(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.517(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.416(7) . ?
C14 C17 1.527(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(7) . ?
C16 C18 1.509(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.416(7) . ?
C19 C24 1.410(7) . ?
C20 C21 1.420(8) . ?
C20 C25 1.531(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(8) . ?
C24 C28 1.541(9) . ?
C25 H25 0.9800 . ?
C25 C26 1.547(9) . ?
C25 C27 1.508(9) . ?
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 H28 0.9800 . ?
C28 C29 1.493(10) . ?
C28 C30 1.504(9) . ?
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 0.9700 . ?
C33 H33B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31E 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 . ?
Yb1A O1A 2.377(5) . ?
Yb1A N1A 2.280(5) . ?
Yb1A N2A 2.297(5) . ?
Yb1A C1A 2.394(6) . ?
Yb1A C33A 2.336(7) . ?
Si2 C33A 1.881(9) . ?
Si2 C31A 1.860(17) . ?
Si2 C32A 2.02(2) . ?
Si2 C34A 1.743(19) . ?
Si2A C33A 1.849(15) . ?
Si2A C66A 1.58(5) . ?
Si2A C67A 1.78(4) . ?
Si2A C68A 2.35(4) . ?
O1A C10A 1.456(8) . ?
O1A C11A 1.410(7) . ?
N4 C1A 1.417(7) . ?
N4 C8A 1.366(8) . ?
N4 C9A 1.461(8) . ?
N1A C13A 1.466(7) . ?
N1A C14A 1.329(7) . ?
N2A C16A 1.340(6) . ?
N2A C19A 1.465(6) . ?
C1A C2A 1.401(7) . ?
C2A C3A 1.438(8) . ?
C2A C12A 1.515(8) . ?
C3A C4A 1.417(9) . ?
C3A C8A 1.405(8) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.394(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.369(11) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.396(10) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.419(8) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.483(10) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.528(8) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14A C15A 1.408(8) . ?
C14A C17A 1.529(7) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.376(7) . ?
C16A C18A 1.523(8) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A C24A 1.389(8) . ?
C19A C20A 1.419(8) . ?
C24A C23A 1.419(8) . ?
C24A C25A 1.518(9) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.369(10) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.381(10) . ?
C21A H21A 0.9300 . ?
C21A C20A 1.394(8) . ?
C20A C28A 1.511(8) . ?
C25A H25A 0.9800 . ?
C25A C27A 1.527(11) . ?
C25A C26A 1.525(11) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C28A H28A 0.9800 . ?
C28A C30A 1.545(10) . ?
C28A C29A 1.536(9) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A H31C 0.9700 . ?
C33A H31D 0.9700 . ?
C31A H31F 0.9600 . ?
C31A H31G 0.9600 . ?
C31A H31H 0.9600 . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C67A H67A 0.9600 . ?
C67A H67B 0.9600 . ?
C67A H67C 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C68A H68A 0.9600 . ?
C68A H68B 0.9600 . ?
C68A H68C 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
O1 Yb1 C1 79.55(17) . . ?
N1 Yb1 O1 159.36(15) . . ?
N1 Yb1 N2 79.53(15) . . ?
N1 Yb1 C1 82.24(16) . . ?
N1 Yb1 C33 102.59(19) . . ?
N2 Yb1 O1 103.15(15) . . ?
N2 Yb1 C1 124.88(16) . . ?
N2 Yb1 C33 125.8(2) . . ?
C33 Yb1 O1 92.45(19) . . ?
C33 Yb1 C1 108.8(2) . . ?
C33 Si1 C31 111.2(3) . . ?
C33 Si1 C32 111.7(3) . . ?
C33 Si1 C34 112.2(3) . . ?
C31 Si1 C32 106.8(4) . . ?
C31 Si1 C34 106.7(3) . . ?
C34 Si1 C32 108.0(3) . . ?
C10 O1 Yb1 114.0(3) . . ?
C11 O1 Yb1 128.9(4) . . ?
C11 O1 C10 112.7(5) . . ?
C1 N3 C9 125.4(5) . . ?
C8 N3 C1 111.3(5) . . ?
C8 N3 C9 123.3(5) . . ?
C13 N1 Yb1 107.8(3) . . ?
C14 N1 Yb1 132.0(4) . . ?
C14 N1 C13 120.2(4) . . ?
C16 N2 Yb1 131.0(3) . . ?
C16 N2 C19 116.9(4) . . ?
C19 N2 Yb1 112.1(3) . . ?
N3 C1 Yb1 126.3(4) . . ?
C2 C1 Yb1 124.5(4) . . ?
C2 C1 N3 104.8(5) . . ?
C1 C2 C3 110.0(5) . . ?
C1 C2 C12 126.3(5) . . ?
C3 C2 C12 123.6(5) . . ?
C4 C3 C2 135.4(6) . . ?
C4 C3 C8 119.0(6) . . ?
C8 C3 C2 105.5(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(7) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.7(8) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(7) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 121.5 . . ?
C6 C7 C8 117.0(7) . . ?
C8 C7 H7 121.5 . . ?
N3 C8 C3 108.3(5) . . ?
N3 C8 C7 130.8(7) . . ?
C3 C8 C7 120.9(7) . . ?
N3 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
N3 C9 C10 113.8(5) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
O1 C10 C9 112.3(6) . . ?
O1 C10 H10A 109.2 . . ?
O1 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 108.9 . . ?
C2 C12 H12B 108.9 . . ?
C2 C12 C13 113.5(5) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
N1 C13 C12 112.1(4) . . ?
N1 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N1 C14 C15 123.9(5) . . ?
N1 C14 C17 121.3(5) . . ?
C15 C14 C17 114.9(5) . . ?
C14 C15 H15 115.3 . . ?
C16 C15 C14 129.5(5) . . ?
C16 C15 H15 115.3 . . ?
N2 C16 C15 123.8(5) . . ?
N2 C16 C18 120.1(5) . . ?
C15 C16 C18 116.1(5) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 119.0(5) . . ?
C24 C19 N2 120.0(5) . . ?
C24 C19 C20 121.0(5) . . ?
C19 C20 C21 117.8(5) . . ?
C19 C20 C25 123.3(5) . . ?
C21 C20 C25 118.9(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C28 122.3(5) . . ?
C23 C24 C19 118.3(6) . . ?
C23 C24 C28 119.5(5) . . ?
C20 C25 H25 108.0 . . ?
C20 C25 C26 111.2(5) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 C20 112.7(6) . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 108.8(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.2 . . ?
C29 C28 C24 113.3(6) . . ?
C29 C28 H28 107.2 . . ?
C29 C28 C30 109.8(6) . . ?
C30 C28 C24 111.7(6) . . ?
C30 C28 H28 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Yb1 C33 H33A 105.6 . . ?
Yb1 C33 H33B 105.6 . . ?
Si1 C33 Yb1 126.9(3) . . ?
Si1 C33 H33A 105.6 . . ?
Si1 C33 H33B 105.6 . . ?
H33A C33 H33B 106.1 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31E 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31E 109.5 . . ?
H31B C31 H31E 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1A Yb1A C1A 79.45(16) . . ?
N1A Yb1A O1A 159.82(16) . . ?
N1A Yb1A N2A 80.21(16) . . ?
N1A Yb1A C1A 81.79(17) . . ?
N1A Yb1A C33A 101.53(19) . . ?
N2A Yb1A O1A 104.97(15) . . ?
N2A Yb1A C1A 125.78(17) . . ?
N2A Yb1A C33A 118.4(2) . . ?
C33A Yb1A O1A 93.15(19) . . ?
C33A Yb1A C1A 115.2(2) . . ?
C33A Si2 C32A 109.2(9) . . ?
C31A Si2 C33A 112.3(7) . . ?
C31A Si2 C32A 97.3(9) . . ?
C34A Si2 C33A 117.1(8) . . ?
C34A Si2 C31A 112.3(10) . . ?
C34A Si2 C32A 106.6(10) . . ?
C33A Si2A C68A 100.7(13) . . ?
C66A Si2A C33A 123(2) . . ?
C66A Si2A C67A 115(2) . . ?
C66A Si2A C68A 108(2) . . ?
C67A Si2A C33A 112.9(15) . . ?
C67A Si2A C68A 90.3(18) . . ?
C10A O1A Yb1A 112.8(3) . . ?
C11A O1A Yb1A 133.9(4) . . ?
C11A O1A C10A 113.3(5) . . ?
C1A N4 C9A 125.6(6) . . ?
C8A N4 C1A 111.1(5) . . ?
C8A N4 C9A 123.3(5) . . ?
C13A N1A Yb1A 108.6(3) . . ?
C14A N1A Yb1A 131.0(4) . . ?
C14A N1A C13A 120.4(5) . . ?
C16A N2A Yb1A 129.6(4) . . ?
C16A N2A C19A 118.2(5) . . ?
C19A N2A Yb1A 112.2(3) . . ?
N4 C1A Yb1A 126.5(4) . . ?
C2A C1A Yb1A 125.1(4) . . ?
C2A C1A N4 104.9(5) . . ?
C1A C2A C3A 109.6(5) . . ?
C1A C2A C12A 125.4(5) . . ?
C3A C2A C12A 125.0(5) . . ?
C4A C3A C2A 133.6(6) . . ?
C8A C3A C2A 106.0(5) . . ?
C8A C3A C4A 120.3(6) . . ?
C3A C4A H4A 121.4 . . ?
C5A C4A C3A 117.2(7) . . ?
C5A C4A H4A 121.4 . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A C4A 122.3(8) . . ?
C6A C5A H5A 118.9 . . ?
C5A C6A H6A 118.9 . . ?
C5A C6A C7A 122.2(7) . . ?
C7A C6A H6A 118.9 . . ?
C6A C7A H7A 121.7 . . ?
C6A C7A C8A 116.6(7) . . ?
C8A C7A H7A 121.7 . . ?
N4 C8A C3A 108.3(5) . . ?
N4 C8A C7A 130.3(7) . . ?
C3A C8A C7A 121.3(7) . . ?
N4 C9A H9AA 109.2 . . ?
N4 C9A H9AB 109.2 . . ?
N4 C9A C10A 112.2(6) . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A H9AA 109.2 . . ?
C10A C9A H9AB 109.2 . . ?
O1A C10A C9A 113.4(6) . . ?
O1A C10A H10C 108.9 . . ?
O1A C10A H10D 108.9 . . ?
C9A C10A H10C 108.9 . . ?
C9A C10A H10D 108.9 . . ?
H10C C10A H10D 107.7 . . ?
O1A C11A H11D 109.5 . . ?
O1A C11A H11E 109.5 . . ?
O1A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C2A C12A H12C 108.9 . . ?
C2A C12A H12D 108.9 . . ?
C2A C12A C13A 113.2(5) . . ?
H12C C12A H12D 107.8 . . ?
C13A C12A H12C 108.9 . . ?
C13A C12A H12D 108.9 . . ?
N1A C13A C12A 113.1(5) . . ?
N1A C13A H13C 109.0 . . ?
N1A C13A H13D 109.0 . . ?
C12A C13A H13C 109.0 . . ?
C12A C13A H13D 109.0 . . ?
H13C C13A H13D 107.8 . . ?
N1A C14A C15A 124.2(5) . . ?
N1A C14A C17A 120.2(6) . . ?
C15A C14A C17A 115.6(5) . . ?
C14A C15A H15A 115.5 . . ?
C16A C15A C14A 129.1(5) . . ?
C16A C15A H15A 115.5 . . ?
N2A C16A C15A 125.4(5) . . ?
N2A C16A C18A 119.2(5) . . ?
C15A C16A C18A 115.4(5) . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C24A C19A N2A 119.1(5) . . ?
C24A C19A C20A 122.1(5) . . ?
C20A C19A N2A 118.7(5) . . ?
C19A C24A C23A 118.2(6) . . ?
C19A C24A C25A 124.0(5) . . ?
C23A C24A C25A 117.8(6) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A C24A 120.4(7) . . ?
C22A C23A H23A 119.8 . . ?
C23A C22A H22A 119.8 . . ?
C23A C22A C21A 120.5(6) . . ?
C21A C22A H22A 119.8 . . ?
C22A C21A H21A 119.0 . . ?
C22A C21A C20A 122.0(7) . . ?
C20A C21A H21A 119.0 . . ?
C19A C20A C28A 122.5(5) . . ?
C21A C20A C19A 116.8(6) . . ?
C21A C20A C28A 120.7(6) . . ?
C24A C25A H25A 107.5 . . ?
C24A C25A C27A 110.6(7) . . ?
C24A C25A C26A 114.9(7) . . ?
C27A C25A H25A 107.5 . . ?
C26A C25A H25A 107.5 . . ?
C26A C25A C27A 108.6(8) . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C20A C28A H28A 107.8 . . ?
C20A C28A C30A 113.1(6) . . ?
C20A C28A C29A 110.5(5) . . ?
C30A C28A H28A 107.8 . . ?
C29A C28A H28A 107.8 . . ?
C29A C28A C30A 109.6(6) . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
Yb1A C33A H33C 106.0 . . ?
Yb1A C33A H33D 106.0 . . ?
Yb1A C33A H31C 104.1 . . ?
Yb1A C33A H31D 104.1 . . ?
Si2 C33A Yb1A 125.2(5) . . ?
Si2 C33A H33C 106.0 . . ?
Si2 C33A H33D 106.0 . . ?
Si2A C33A Yb1A 132.6(9) . . ?
Si2A C33A H31C 104.1 . . ?
Si2A C33A H31D 104.1 . . ?
H33C C33A H33D 106.3 . . ?
H31C C33A H31D 105.5 . . ?
Si2 C31A H31F 109.5 . . ?
Si2 C31A H31G 109.5 . . ?
Si2 C31A H31H 109.5 . . ?
H31F C31A H31G 109.5 . . ?
H31F C31A H31H 109.5 . . ?
H31G C31A H31H 109.5 . . ?
Si2A C66A H66A 109.5 . . ?
Si2A C66A H66B 109.5 . . ?
Si2A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
Si2 C32A H32D 109.5 . . ?
Si2 C32A H32E 109.5 . . ?
Si2 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Si2A C67A H67A 109.5 . . ?
Si2A C67A H67B 109.5 . . ?
Si2A C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
Si2 C34A H34D 109.5 . . ?
Si2 C34A H34E 109.5 . . ?
Si2 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si2A C68A H68A 109.5 . . ?
Si2A C68A H68B 109.5 . . ?
Si2A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C10 C9 -80.4(6) . . . . ?
Yb1 N1 C13 C12 88.2(5) . . . . ?
Yb1 N1 C14 C15 -3.3(7) . . . . ?
Yb1 N1 C14 C17 176.0(4) . . . . ?
Yb1 N2 C16 C15 1.3(8) . . . . ?
Yb1 N2 C16 C18 -177.5(4) . . . . ?
Yb1 N2 C19 C20 87.8(5) . . . . ?
Yb1 N2 C19 C24 -89.3(5) . . . . ?
Yb1 C1 C2 C3 -155.2(3) . . . . ?
Yb1 C1 C2 C12 23.7(7) . . . . ?
N3 C1 C2 C3 2.6(6) . . . . ?
N3 C1 C2 C12 -178.5(5) . . . . ?
N3 C9 C10 O1 71.4(7) . . . . ?
N1 C14 C15 C16 -2.4(9) . . . . ?
N2 C19 C20 C21 -176.9(5) . . . . ?
N2 C19 C20 C25 4.1(8) . . . . ?
N2 C19 C24 C23 177.7(5) . . . . ?
N2 C19 C24 C28 -3.8(8) . . . . ?
C1 N3 C8 C3 3.0(6) . . . . ?
C1 N3 C8 C7 -177.0(6) . . . . ?
C1 N3 C9 C10 -12.3(9) . . . . ?
C1 C2 C3 C4 174.8(6) . . . . ?
C1 C2 C3 C8 -0.9(6) . . . . ?
C1 C2 C12 C13 3.2(8) . . . . ?
C2 C3 C4 C5 -175.7(6) . . . . ?
C2 C3 C8 N3 -1.3(6) . . . . ?
C2 C3 C8 C7 178.7(5) . . . . ?
C2 C12 C13 N1 -65.8(6) . . . . ?
C3 C2 C12 C13 -178.0(5) . . . . ?
C3 C4 C5 C6 0.5(10) . . . . ?
C4 C3 C8 N3 -177.8(5) . . . . ?
C4 C3 C8 C7 2.2(8) . . . . ?
C4 C5 C6 C7 -2.3(12) . . . . ?
C5 C6 C7 C8 3.9(10) . . . . ?
C6 C7 C8 N3 176.2(6) . . . . ?
C6 C7 C8 C3 -3.8(9) . . . . ?
C8 N3 C1 Yb1 153.7(4) . . . . ?
C8 N3 C1 C2 -3.5(6) . . . . ?
C8 N3 C9 C10 166.0(5) . . . . ?
C8 C3 C4 C5 -0.4(8) . . . . ?
C9 N3 C1 Yb1 -27.8(7) . . . . ?
C9 N3 C1 C2 175.0(5) . . . . ?
C9 N3 C8 C3 -175.5(5) . . . . ?
C9 N3 C8 C7 4.5(9) . . . . ?
C11 O1 C10 C9 121.0(6) . . . . ?
C12 C2 C3 C4 -4.2(9) . . . . ?
C12 C2 C3 C8 -179.8(5) . . . . ?
C13 N1 C14 C15 174.3(5) . . . . ?
C13 N1 C14 C17 -6.3(7) . . . . ?
C14 N1 C13 C12 -90.0(5) . . . . ?
C14 C15 C16 N2 3.3(9) . . . . ?
C14 C15 C16 C18 -177.8(5) . . . . ?
C16 N2 C19 C20 -92.9(6) . . . . ?
C16 N2 C19 C24 90.0(6) . . . . ?
C17 C14 C15 C16 178.3(5) . . . . ?
C19 N2 C16 C15 -177.9(5) . . . . ?
C19 N2 C16 C18 3.3(7) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
C19 C20 C25 C26 118.1(7) . . . . ?
C19 C20 C25 C27 -119.4(7) . . . . ?
C19 C24 C28 C29 -114.9(7) . . . . ?
C19 C24 C28 C30 120.5(7) . . . . ?
C20 C19 C24 C23 0.6(8) . . . . ?
C20 C19 C24 C28 179.1(5) . . . . ?
C20 C21 C22 C23 0.2(10) . . . . ?
C21 C20 C25 C26 -61.0(8) . . . . ?
C21 C20 C25 C27 61.5(8) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
C22 C23 C24 C19 -1.1(10) . . . . ?
C22 C23 C24 C28 -179.6(6) . . . . ?
C23 C24 C28 C29 63.6(9) . . . . ?
C23 C24 C28 C30 -61.1(8) . . . . ?
C24 C19 C20 C21 0.2(8) . . . . ?
C24 C19 C20 C25 -178.9(5) . . . . ?
C25 C20 C21 C22 178.5(6) . . . . ?
C31 Si1 C33 Yb1 16.8(6) . . . . ?
C32 Si1 C33 Yb1 -102.5(5) . . . . ?
C34 Si1 C33 Yb1 136.2(4) . . . . ?
Yb1A O1A C10A C9A -82.0(6) . . . . ?
Yb1A N1A C13A C12A 88.5(5) . . . . ?
Yb1A N1A C14A C15A -4.5(8) . . . . ?
Yb1A N1A C14A C17A 175.3(4) . . . . ?
Yb1A N2A C16A C15A 3.0(8) . . . . ?
Yb1A N2A C16A C18A -178.7(4) . . . . ?
Yb1A N2A C19A C24A 83.2(5) . . . . ?
Yb1A N2A C19A C20A -95.2(5) . . . . ?
Yb1A C1A C2A C3A -157.8(4) . . . . ?
Yb1A C1A C2A C12A 23.2(8) . . . . ?
N4 C1A C2A C3A 2.3(6) . . . . ?
N4 C1A C2A C12A -176.7(5) . . . . ?
N4 C9A C10A O1A 74.1(7) . . . . ?
N1A C14A C15A C16A -2.7(9) . . . . ?
N2A C19A C24A C23A -179.4(5) . . . . ?
N2A C19A C24A C25A 0.1(9) . . . . ?
N2A C19A C20A C21A 178.1(5) . . . . ?
N2A C19A C20A C28A -1.0(8) . . . . ?
C1A N4 C8A C3A 2.1(7) . . . . ?
C1A N4 C8A C7A -176.9(6) . . . . ?
C1A N4 C9A C10A -14.0(9) . . . . ?
C1A C2A C3A C4A 176.3(6) . . . . ?
C1A C2A C3A C8A -1.1(6) . . . . ?
C1A C2A C12A C13A 3.5(9) . . . . ?
C2A C3A C4A C5A -177.9(6) . . . . ?
C2A C3A C8A N4 -0.6(6) . . . . ?
C2A C3A C8A C7A 178.5(5) . . . . ?
C2A C12A C13A N1A -65.7(7) . . . . ?
C3A C2A C12A C13A -175.3(5) . . . . ?
C3A C4A C5A C6A 1.9(10) . . . . ?
C4A C3A C8A N4 -178.4(5) . . . . ?
C4A C3A C8A C7A 0.7(9) . . . . ?
C4A C5A C6A C7A -2.9(12) . . . . ?
C5A C6A C7A C8A 2.6(11) . . . . ?
C6A C7A C8A N4 177.3(6) . . . . ?
C6A C7A C8A C3A -1.5(9) . . . . ?
C8A N4 C1A Yb1A 157.0(4) . . . . ?
C8A N4 C1A C2A -2.7(6) . . . . ?
C8A N4 C9A C10A 162.8(6) . . . . ?
C8A C3A C4A C5A -0.8(9) . . . . ?
C9A N4 C1A Yb1A -25.8(8) . . . . ?
C9A N4 C1A C2A 174.5(6) . . . . ?
C9A N4 C8A C3A -175.2(5) . . . . ?
C9A N4 C8A C7A 5.8(10) . . . . ?
C11A O1A C10A C9A 99.4(7) . . . . ?
C12A C2A C3A C4A -4.8(10) . . . . ?
C12A C2A C3A C8A 177.8(5) . . . . ?
C13A N1A C14A C15A 175.8(5) . . . . ?
C13A N1A C14A C17A -4.3(8) . . . . ?
C14A N1A C13A C12A -91.8(6) . . . . ?
C14A C15A C16A N2A 3.5(9) . . . . ?
C14A C15A C16A C18A -174.9(5) . . . . ?
C16A N2A C19A C24A -97.6(6) . . . . ?
C16A N2A C19A C20A 83.9(6) . . . . ?
C17A C14A C15A C16A 177.4(6) . . . . ?
C19A N2A C16A C15A -175.9(5) . . . . ?
C19A N2A C16A C18A 2.4(7) . . . . ?
C19A C24A C23A C22A 1.1(10) . . . . ?
C19A C24A C25A C27A 103.7(8) . . . . ?
C19A C24A C25A C26A -132.9(7) . . . . ?
C19A C20A C28A C30A -135.3(6) . . . . ?
C19A C20A C28A C29A 101.5(7) . . . . ?
C24A C19A C20A C21A -0.2(9) . . . . ?
C24A C19A C20A C28A -179.4(6) . . . . ?
C24A C23A C22A C21A 0.2(11) . . . . ?
C23A C24A C25A C27A -76.8(9) . . . . ?
C23A C24A C25A C26A 46.7(10) . . . . ?
C23A C22A C21A C20A -1.6(11) . . . . ?
C22A C21A C20A C19A 1.6(9) . . . . ?
C22A C21A C20A C28A -179.3(6) . . . . ?
C21A C20A C28A C30A 45.7(8) . . . . ?
C21A C20A C28A C29A -77.5(8) . . . . ?
C20A C19A C24A C23A -1.1(9) . . . . ?
C20A C19A C24A C25A 178.4(6) . . . . ?
C25A C24A C23A C22A -178.4(7) . . . . ?
C31A Si2 C33A Yb1A 34.6(11) . . . . ?
C66A Si2A C33A Yb1A 60(3) . . . . ?
C32A Si2 C33A Yb1A 141.4(8) . . . . ?
C67A Si2A C33A Yb1A -154.2(17) . . . . ?
C34A Si2 C33A Yb1A -97.4(12) . . . . ?
C68A Si2A C33A Yb1A -59.3(17) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.322 0.198 0.852 85 1 ' '
2 0.678 0.198 0.648 86 1 ' '
3 0.000 0.119 0.250 18 0 ' '
4 0.500 0.160 0.750 150 0 ' '
5 0.100 0.108 0.058 7 0 ' '
6 0.900 0.108 0.442 7 0 ' '
7 0.000 0.133 0.750 6 0 ' '
8 0.179 0.303 0.148 86 1 ' '
9 0.821 0.303 0.352 85 1 ' '
10 0.000 0.341 0.250 149 0 ' '
11 0.500 0.385 0.750 17 0 ' '
12 0.500 0.367 0.250 6 0 ' '
13 0.402 0.393 0.944 7 0 ' '
14 0.598 0.393 0.556 6 0 ' '
15 0.178 0.698 0.648 86 1 ' '
16 0.822 0.698 0.852 85 1 ' '
17 0.000 0.660 0.750 150 0 ' '
18 0.500 0.619 0.250 18 0 ' '
19 0.400 0.608 0.442 7 0 ' '
20 0.600 0.608 0.058 7 0 ' '
21 0.500 0.633 0.750 6 0 ' '
22 0.321 0.803 0.352 85 1 ' '
23 0.679 0.803 0.148 86 1 ' '
24 0.500 0.841 0.250 149 0 ' '
25 0.000 0.885 0.750 17 0 ' '
26 0.000 0.867 0.250 6 0 ' '
27 0.098 0.893 0.556 6 0 ' '
28 0.902 0.893 0.944 7 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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_2d
_database_code_depnum_ccdc_archive 'CCDC 2296633'
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C34 H50 Lu N3 O Si)'
_chemical_formula_sum            'C34 H50 Lu N3 O Si'
_chemical_formula_weight         719.83
_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'
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'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.237(9)
_cell_length_b                   22.966(6)
_cell_length_c                   23.494(6)
_cell_angle_alpha                90
_cell_angle_beta                 129.875(3)
_cell_angle_gamma                90
_cell_volume                     14592(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2923
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1606 before and 0.1067 after correction. The Ratio of minimum to maximum transmission is 0.3920. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1559
_diffrn_reflns_av_unetI/netI     0.1406
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81424
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         1.163
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7919
_reflns_number_total             16616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.391
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         16616
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60A-C28 = C29-C28 = C61A-C28 = C30-C28
 1.54 with sigma of 0.01
 C61A-C60A = C29-C30
 2.515 with sigma of 0.02
 Si1A-C32A \\sim Si1A-C36 \\sim Si1A-C34A \\sim Si1A-C38 \\sim Si1A-C31A \\sim
Si1A-C37
 with sigma of 0.02
 C34A-C32A \\sim C34A-C31A \\sim C32A-C31A
 with sigma of 0.02
 C36-C37 \\sim C36-C38 \\sim C37-C38
 with sigma of 0.02
 O1A-C11A \\sim O1A-C35
 with sigma of 0.02
3. Restrained planarity
 C5, C4, C3, C8, C7, C6, C2, N3
 with sigma of 0.1
4. Rigid bond restraints
 C28A, C29A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
Si1A \\sim C34A \\sim C32A \\sim C31A \\sim C36 \\sim C38 \\sim C37: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C6 \\sim C7 \\sim C8 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C11A \\sim C35 \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C28 \\sim C29 \\sim C30 \\sim C60A \\sim C61A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
6. Rigid body (RIGU) restrains
 Si1A, C34A, C32A, C31A, C36, C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C6, C7, C8, C3, C4, C5, N3, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O1A, C35, C11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, C29, C30, C60A, C61A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
7. Others
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(2)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(2)
 Sof(H28B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=1-FVAR(3)
 Sof(H28)=Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=FVAR(3)
8.a Riding coordinates:
 C31A(H31A,H31B,H31C), C38(H38A,H38B,H38C)
8.b Ternary CH refined with riding coordinates:
 C25A(H25A), C28A(H28A), C28(H28), C28(H28B), C25(H25)
8.c Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C10A(H10A,H10B), C12A(H12A,H12B), C13A(H13A,H13B), C33A(H33A,
 H33B), C9(H9A,H9B), C10(H10C,H10D), C12(H12C,H12D), C13(H13C,H13D), C33(H33C,
 H33D)
8.d Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C15A(H15A), C23A(H23A), C22A(H22A),
 C21A(H21A), C15(H15), C21(H21), C22(H22), C23(H23), C6(H6), C5(H5), C4(H4),
 C7(H7)
8.e Fitted hexagon refined as free rotating group:
 C19A(C24A,C23A,C22A,C21A,C20A), C19(C20,C21,C22,C23,C24), C6(C5,C4,C3,C8,C7)
8.f Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C18A(H18A,H18B,H18C), C17A(H17A,H17B,H17C), C26A(H26A,
 H26B,H26C), C27A(H27A,H27B,H27C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C34A(H34A,H34B,H34C), C32A(H32A,H32B,H32C), C11(H11D,H11E,H11F), C17(H17D,H17E,
 H17F), C18(H18D,H18E,H18F), C29(H29D,H29E,H29F), C30(H30D,H30E,H30F), C26(H26D,
 H26E,H26F), C27(H27D,H27E,H27F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F),
 C34(H34D,H34E,H34F), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C35(H35A,H35B,
 H35C), C60A(H60A,H60B,H60C), C61A(H61A,H61B,H61C)
;
_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
Lu1A Lu 0.64694(2) 0.55430(2) 0.92098(3) 0.06477(18) Uani 1 1 d . . . . .
Lu1 Lu 0.54964(2) 0.83195(2) 1.15024(2) 0.05561(17) Uani 1 1 d . . . . .
Si1A Si 0.63755(18) 0.64051(19) 0.7769(2) 0.1060(13) Uani 1 1 d D U . . .
Si1 Si 0.44787(13) 0.93840(15) 1.0786(2) 0.0735(9) Uani 1 1 d . . . . .
O1A O 0.5737(3) 0.5420(4) 0.9012(5) 0.085(2) Uani 1 1 d D U . . .
O1 O 0.5953(3) 0.8092(4) 1.2750(4) 0.074(2) Uani 1 1 d . . . . .
N3A N 0.6101(3) 0.4170(5) 0.9213(5) 0.074(3) Uani 1 1 d . . . . .
N1A N 0.7217(3) 0.5336(4) 0.9551(5) 0.068(2) Uani 1 1 d . . . . .
N2A N 0.6947(3) 0.6105(4) 1.0258(4) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.5603(3) 0.6901(4) 1.1999(5) 0.069(2) Uani 1 1 d . . . . .
N1 N 0.5117(3) 0.8215(3) 1.0286(4) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.6082(3) 0.8732(4) 1.1486(4) 0.055(2) Uani 1 1 d . . . . .
C1A C 0.6403(4) 0.4520(5) 0.9160(6) 0.069(3) Uani 1 1 d . . . . .
C2A C 0.6791(4) 0.4134(5) 0.9378(6) 0.066(3) Uani 1 1 d . . . . .
C3A C 0.6716(5) 0.3576(5) 0.9562(6) 0.077(3) Uani 1 1 d . . . . .
C4A C 0.6979(5) 0.3055(6) 0.9834(7) 0.088(4) Uani 1 1 d . . . . .
H4A H 0.727625 0.302383 0.992191 0.106 Uiso 1 1 calc R U . . .
C5A C 0.6809(7) 0.2585(6) 0.9976(8) 0.109(5) Uani 1 1 d . . . . .
H5A H 0.697070 0.222786 1.012024 0.130 Uiso 1 1 calc R U . . .
C6A C 0.6386(7) 0.2668(6) 0.9895(9) 0.106(5) Uani 1 1 d . . . . .
H6A H 0.628783 0.236794 1.004072 0.128 Uiso 1 1 calc R U . . .
C7A C 0.6109(5) 0.3158(6) 0.9616(7) 0.086(4) Uani 1 1 d . . . . .
H7A H 0.581263 0.317718 0.953053 0.103 Uiso 1 1 calc R U . . .
C8A C 0.6272(5) 0.3629(5) 0.9460(7) 0.076(3) Uani 1 1 d . . . . .
C9A C 0.5628(6) 0.4378(7) 0.9007(9) 0.108(5) Uani 1 1 d . . . . .
H9AA H 0.567577 0.445981 0.945410 0.130 Uiso 1 1 calc R U . . .
H9AB H 0.538150 0.407230 0.873802 0.130 Uiso 1 1 calc R U . . .
C10A C 0.5444(4) 0.4911(7) 0.8540(8) 0.101(5) Uani 1 1 d . . . . .
H10A H 0.547351 0.486599 0.815933 0.121 Uiso 1 1 calc R U . . .
H10B H 0.509729 0.497016 0.829732 0.121 Uiso 1 1 calc R U . . .
C11A C 0.5502(13) 0.567(2) 0.930(3) 0.089(7) Uani 0.58(9) 1 d D U P A 1
H11A H 0.560072 0.607058 0.943571 0.134 Uiso 0.58(9) 1 calc R U P A 1
H11B H 0.560428 0.545536 0.972816 0.134 Uiso 0.58(9) 1 calc R U P A 1
H11C H 0.514891 0.565027 0.892396 0.134 Uiso 0.58(9) 1 calc R U P A 1
C12A C 0.7214(4) 0.4275(5) 0.9372(8) 0.083(4) Uani 1 1 d . . . . .
H12A H 0.752619 0.424344 0.987217 0.099 Uiso 1 1 calc R U . . .
H12B H 0.721417 0.399176 0.906630 0.099 Uiso 1 1 calc R U . . .
C13A C 0.7169(5) 0.4877(5) 0.9079(8) 0.085(4) Uani 1 1 d . . . . .
H13A H 0.742310 0.492844 0.903604 0.102 Uiso 1 1 calc R U . . .
H13B H 0.685034 0.491386 0.858659 0.102 Uiso 1 1 calc R U . . .
C18A C 0.8110(4) 0.5400(6) 1.0178(8) 0.093(4) Uani 1 1 d . . . . .
H18A H 0.802392 0.537248 0.969912 0.139 Uiso 1 1 calc R U . . .
H18B H 0.823508 0.503174 1.042676 0.139 Uiso 1 1 calc R U . . .
H18C H 0.835950 0.569338 1.046635 0.139 Uiso 1 1 calc R U . . .
C14A C 0.7656(4) 0.5562(5) 1.0083(7) 0.071(3) Uani 1 1 d . . . . .
C15A C 0.7745(4) 0.5980(5) 1.0600(7) 0.072(3) Uani 1 1 d . . . . .
H15A H 0.806909 0.611418 1.093207 0.086 Uiso 1 1 calc R U . . .
C16A C 0.7430(4) 0.6216(5) 1.0687(6) 0.068(3) Uani 1 1 d . . . . .
C17A C 0.7657(5) 0.6617(5) 1.1347(8) 0.091(4) Uani 1 1 d . . . . .
H17A H 0.753184 0.651882 1.159612 0.137 Uiso 1 1 calc R U . . .
H17B H 0.757383 0.701310 1.117884 0.137 Uiso 1 1 calc R U . . .
H17C H 0.801042 0.657248 1.168341 0.137 Uiso 1 1 calc R U . . .
C19A C 0.6668(2) 0.6357(3) 1.0449(4) 0.063(3) Uani 1 1 d G . . . .
C24A C 0.6657(3) 0.6082(3) 1.0965(4) 0.074(3) Uani 1 1 d G . . . .
C23A C 0.6384(3) 0.6320(4) 1.1146(4) 0.101(4) Uani 1 1 d G . . . .
H23A H 0.637605 0.613546 1.149083 0.121 Uiso 1 1 calc R U . . .
C22A C 0.6122(3) 0.6834(4) 1.0811(6) 0.109(5) Uani 1 1 d G . . . .
H22A H 0.593894 0.699310 1.093229 0.130 Uiso 1 1 calc R U . . .
C21A C 0.6133(3) 0.7109(3) 1.0296(5) 0.103(5) Uani 1 1 d G . . . .
H21A H 0.595793 0.745321 1.007174 0.124 Uiso 1 1 calc R U . . .
C20A C 0.6406(3) 0.6871(3) 1.0115(4) 0.078(3) Uani 1 1 d G . . . .
C25A C 0.6943(5) 0.5516(6) 1.1357(8) 0.086(4) Uani 1 1 d . . . . .
H25A H 0.718888 0.546624 1.129061 0.104 Uiso 1 1 calc R U . . .
C26A C 0.7212(5) 0.5524(7) 1.2177(9) 0.113(5) Uani 1 1 d . . . . .
H26A H 0.697644 0.551608 1.225546 0.170 Uiso 1 1 calc R U . . .
H26B H 0.740776 0.587177 1.239114 0.170 Uiso 1 1 calc R U . . .
H26C H 0.742378 0.518943 1.240603 0.170 Uiso 1 1 calc R U . . .
C27A C 0.6580(5) 0.4994(6) 1.0980(8) 0.102(4) Uani 1 1 d . . . . .
H27A H 0.643365 0.497596 1.046761 0.154 Uiso 1 1 calc R U . . .
H27B H 0.632523 0.504427 1.101543 0.154 Uiso 1 1 calc R U . . .
H27C H 0.675637 0.463948 1.122408 0.154 Uiso 1 1 calc R U . . .
C28A C 0.6387(6) 0.7177(6) 0.9527(8) 0.107(4) Uani 1 1 d . U . . .
H28A H 0.651706 0.690670 0.936619 0.128 Uiso 1 1 calc R U . . .
C29A C 0.6715(9) 0.7714(8) 0.9837(13) 0.179(9) Uani 1 1 d . U . . .
H29A H 0.705174 0.760091 1.022851 0.269 Uiso 1 1 calc R U . . .
H29B H 0.660975 0.797761 1.002896 0.269 Uiso 1 1 calc R U . . .
H29C H 0.669085 0.790230 0.945037 0.269 Uiso 1 1 calc R U . . .
C30A C 0.5881(7) 0.7378(10) 0.8836(11) 0.181(10) Uani 1 1 d . . . . .
H30A H 0.566108 0.741017 0.894489 0.271 Uiso 1 1 calc R U . . .
H30B H 0.575022 0.710030 0.844499 0.271 Uiso 1 1 calc R U . . .
H30C H 0.591089 0.775053 0.868325 0.271 Uiso 1 1 calc R U . . .
C33A C 0.6082(4) 0.5986(6) 0.8066(7) 0.090(4) Uani 1 1 d . . . . .
H33A H 0.589703 0.567902 0.770163 0.108 Uiso 1 1 calc R U . . .
H33B H 0.583739 0.624585 0.799553 0.108 Uiso 1 1 calc R U . . .
C34A C 0.6760(12) 0.7011(11) 0.8445(17) 0.123(10) Uani 0.413(16) 1 d D U P B 1
H34A H 0.674815 0.699483 0.884147 0.184 Uiso 0.413(16) 1 calc R U P B 1
H34B H 0.663259 0.737921 0.819523 0.184 Uiso 0.413(16) 1 calc R U P B 1
H34C H 0.709648 0.696986 0.864361 0.184 Uiso 0.413(16) 1 calc R U P B 1
C32A C 0.6784(12) 0.5881(13) 0.7717(19) 0.108(8) Uani 0.413(16) 1 d D U P B 1
H32A H 0.658334 0.557332 0.737309 0.162 Uiso 0.413(16) 1 calc R U P B 1
H32B H 0.703777 0.571924 0.819901 0.162 Uiso 0.413(16) 1 calc R U P B 1
H32C H 0.693420 0.609247 0.755362 0.162 Uiso 0.413(16) 1 calc R U P B 1
C31A C 0.5851(13) 0.6682(16) 0.6796(12) 0.166(13) Uani 0.413(16) 1 d D U P B 1
H31A H 0.557675 0.680142 0.676276 0.250 Uiso 0.413(16) 1 d R U P B 1
H31B H 0.574925 0.637212 0.644946 0.250 Uiso 0.413(16) 1 d R U P B 1
H31C H 0.596415 0.700562 0.668066 0.250 Uiso 0.413(16) 1 d R U P B 1
C1 C 0.5343(4) 0.7310(5) 1.1411(6) 0.059(3) Uani 1 1 d . . . . .
C2 C 0.5111(4) 0.6984(5) 1.0774(6) 0.063(3) Uani 1 1 d . . . . .
C9 C 0.5863(5) 0.7025(6) 1.2769(8) 0.101(5) Uani 1 1 d . . . . .
H9A H 0.621577 0.699555 1.304139 0.121 Uiso 1 1 calc R U . . .
H9B H 0.577442 0.673513 1.296729 0.121 Uiso 1 1 calc R U . . .
C10 C 0.5744(5) 0.7627(7) 1.2885(7) 0.100(5) Uani 1 1 d . . . . .
H10C H 0.538788 0.767431 1.255621 0.120 Uiso 1 1 calc R U . . .
H10D H 0.586818 0.765663 1.339059 0.120 Uiso 1 1 calc R U . . .
C11 C 0.6272(7) 0.8437(6) 1.3377(8) 0.119(6) Uani 1 1 d . . . . .
H11D H 0.608590 0.864532 1.348014 0.179 Uiso 1 1 calc R U . . .
H11E H 0.643659 0.870846 1.328964 0.179 Uiso 1 1 calc R U . . .
H11F H 0.651241 0.819400 1.379231 0.179 Uiso 1 1 calc R U . . .
C12 C 0.4783(4) 0.7208(5) 0.9992(6) 0.069(3) Uani 1 1 d . . . . .
H12C H 0.447078 0.700069 0.970166 0.083 Uiso 1 1 calc R U . . .
H12D H 0.493788 0.712906 0.977587 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4684(4) 0.7861(5) 0.9947(6) 0.063(3) Uani 1 1 d . . . . .
H13C H 0.443946 0.797118 0.942985 0.076 Uiso 1 1 calc R U . . .
H13D H 0.454584 0.794049 1.018676 0.076 Uiso 1 1 calc R U . . .
C17 C 0.4895(5) 0.8293(5) 0.9049(6) 0.080(3) Uani 1 1 d . . . . .
H17D H 0.461318 0.854526 0.881288 0.119 Uiso 1 1 calc R U . . .
H17E H 0.478667 0.789496 0.894424 0.119 Uiso 1 1 calc R U . . .
H17F H 0.506457 0.837593 0.886235 0.119 Uiso 1 1 calc R U . . .
C14 C 0.5247(4) 0.8395(4) 0.9892(6) 0.057(3) Uani 1 1 d . . . . .
C15 C 0.5682(4) 0.8697(4) 1.0190(6) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.572096 0.881556 0.985220 0.072 Uiso 1 1 calc R U . . .
C16 C 0.6061(4) 0.8842(4) 1.0919(6) 0.056(2) Uani 1 1 d . . . . .
C18 C 0.6497(4) 0.9141(6) 1.1057(7) 0.081(3) Uani 1 1 d . . . . .
H18D H 0.679784 0.895320 1.146121 0.122 Uiso 1 1 calc R U . . .
H18E H 0.650563 0.954274 1.117992 0.122 Uiso 1 1 calc R U . . .
H18F H 0.646310 0.911804 1.061894 0.122 Uiso 1 1 calc R U . . .
C19 C 0.6520(2) 0.8907(3) 1.2216(3) 0.057(2) Uani 1 1 d G . . . .
C20 C 0.6909(3) 0.8515(3) 1.2647(4) 0.070(3) Uani 1 1 d G . . . .
C21 C 0.7326(2) 0.8669(4) 1.3359(4) 0.095(4) Uani 1 1 d G . . . .
H21 H 0.758614 0.840706 1.364714 0.114 Uiso 1 1 calc R U . . .
C22 C 0.7354(2) 0.9214(4) 1.3641(3) 0.101(5) Uani 1 1 d G . . . .
H22 H 0.763316 0.931713 1.411748 0.121 Uiso 1 1 calc R U . . .
C23 C 0.6965(3) 0.9606(3) 1.3210(4) 0.080(3) Uani 1 1 d G . . . .
H23 H 0.698411 0.997057 1.339868 0.096 Uiso 1 1 calc R U . . .
C24 C 0.6548(2) 0.9452(3) 1.2498(4) 0.064(3) Uani 1 1 d G . . . .
C28 C 0.6905(5) 0.7900(5) 1.2369(7) 0.093(4) Uani 1 1 d D U . . .
H28 H 0.656037 0.782682 1.192917 0.112 Uiso 0.55(5) 1 calc R U P C 1
H28B H 0.663558 0.787888 1.183144 0.112 Uiso 0.45(5) 1 calc R U P C 2
C29 C 0.7032(14) 0.7431(13) 1.2934(18) 0.095(7) Uani 0.55(5) 1 d D U P C 1
H29D H 0.678245 0.742541 1.298466 0.143 Uiso 0.55(5) 1 calc R U P C 1
H29E H 0.734702 0.751778 1.340584 0.143 Uiso 0.55(5) 1 calc R U P C 1
H29F H 0.704666 0.705730 1.276619 0.143 Uiso 0.55(5) 1 calc R U P C 1
C30 C 0.7211(15) 0.7801(14) 1.212(2) 0.103(7) Uani 0.55(5) 1 d D U P C 1
H30D H 0.747715 0.807716 1.236097 0.155 Uiso 0.55(5) 1 calc R U P C 1
H30E H 0.700307 0.785097 1.159115 0.155 Uiso 0.55(5) 1 calc R U P C 1
H30F H 0.734350 0.741314 1.224790 0.155 Uiso 0.55(5) 1 calc R U P C 1
C25 C 0.6138(5) 0.9928(5) 1.2042(7) 0.086(4) Uani 1 1 d . . . . .
H25 H 0.587835 0.976592 1.154807 0.103 Uiso 1 1 calc R U . . .
C26 C 0.5901(7) 1.0071(8) 1.2383(10) 0.141(7) Uani 1 1 d . . . . .
H26D H 0.615506 1.014359 1.290326 0.211 Uiso 1 1 calc R U . . .
H26E H 0.570221 0.974802 1.231285 0.211 Uiso 1 1 calc R U . . .
H26F H 0.569751 1.041043 1.214735 0.211 Uiso 1 1 calc R U . . .
C27 C 0.6354(6) 1.0463(6) 1.1937(10) 0.136(6) Uani 1 1 d . . . . .
H27D H 0.648600 1.034303 1.170225 0.204 Uiso 1 1 calc R U . . .
H27E H 0.661340 1.063127 1.241155 0.204 Uiso 1 1 calc R U . . .
H27F H 0.609837 1.074592 1.163129 0.204 Uiso 1 1 calc R U . . .
C33 C 0.4906(5) 0.8810(5) 1.1460(7) 0.085(4) Uani 1 1 d . . . . .
H33C H 0.469650 0.851100 1.142094 0.103 Uiso 1 1 calc R U . . .
H33D H 0.508325 0.898402 1.194629 0.103 Uiso 1 1 calc R U . . .
C31 C 0.3842(5) 0.9080(6) 1.0064(8) 0.108(5) Uani 1 1 d . . . . .
H31D H 0.383861 0.867567 1.016327 0.163 Uiso 1 1 calc R U . . .
H31E H 0.374942 0.912189 0.958311 0.163 Uiso 1 1 calc R U . . .
H31F H 0.361080 0.928850 1.007690 0.163 Uiso 1 1 calc R U . . .
C32 C 0.4685(5) 0.9672(6) 1.0278(8) 0.100(5) Uani 1 1 d . . . . .
H32D H 0.475299 0.935293 1.009114 0.150 Uiso 1 1 calc R U . . .
H32E H 0.497980 0.990041 1.061034 0.150 Uiso 1 1 calc R U . . .
H32F H 0.442931 0.991131 0.987211 0.150 Uiso 1 1 calc R U . . .
C34 C 0.4434(5) 1.0019(6) 1.1245(8) 0.099(4) Uani 1 1 d . . . . .
H34D H 0.475969 1.012692 1.168262 0.148 Uiso 1 1 calc R U . . .
H34E H 0.423734 0.991184 1.137922 0.148 Uiso 1 1 calc R U . . .
H34F H 0.428316 1.034222 1.090805 0.148 Uiso 1 1 calc R U . . .
C36 C 0.7025(7) 0.6689(10) 0.8568(12) 0.124(9) Uani 0.587(16) 1 d D U P B 2
H36A H 0.725690 0.637263 0.877677 0.187 Uiso 0.587(16) 1 calc R U P B 2
H36B H 0.702589 0.685684 0.894257 0.187 Uiso 0.587(16) 1 calc R U P B 2
H36C H 0.711806 0.697974 0.838348 0.187 Uiso 0.587(16) 1 calc R U P B 2
C38 C 0.6025(10) 0.7112(9) 0.7243(13) 0.140(9) Uani 0.587(16) 1 d D U P B 2
H38A H 0.603574 0.737996 0.756604 0.211 Uiso 0.587(16) 1 d R U P B 2
H38B H 0.568754 0.701946 0.683104 0.211 Uiso 0.587(16) 1 d R U P B 2
H38C H 0.617894 0.728606 0.706404 0.211 Uiso 0.587(16) 1 d R U P B 2
C37 C 0.6428(10) 0.5999(11) 0.7127(13) 0.133(8) Uani 0.587(16) 1 d D U P B 2
H37A H 0.610326 0.591148 0.667338 0.199 Uiso 0.587(16) 1 calc R U P B 2
H37B H 0.660648 0.564246 0.735871 0.199 Uiso 0.587(16) 1 calc R U P B 2
H37C H 0.660123 0.623425 0.702116 0.199 Uiso 0.587(16) 1 calc R U P B 2
C35 C 0.5415(16) 0.583(2) 0.901(4) 0.090(9) Uani 0.42(9) 1 d D U P A 2
H35A H 0.530412 0.613015 0.865072 0.135 Uiso 0.42(9) 1 calc R U P A 2
H35B H 0.559701 0.600417 0.949484 0.135 Uiso 0.42(9) 1 calc R U P A 2
H35C H 0.513429 0.562586 0.889239 0.135 Uiso 0.42(9) 1 calc R U P A 2
C6 C 0.5713(3) 0.5345(3) 1.1732(5) 0.103(4) Uani 1 1 d G U . . .
H6 H 0.586240 0.499709 1.198259 0.124 Uiso 1 1 calc R U . . .
C5 C 0.5412(3) 0.5364(3) 1.0964(5) 0.099(3) Uani 1 1 d G U . . .
H5 H 0.535979 0.502892 1.069965 0.119 Uiso 1 1 calc R U . . .
C4 C 0.5189(3) 0.5885(4) 1.0589(4) 0.090(3) Uani 1 1 d G U . . .
H4 H 0.498784 0.589729 1.007507 0.108 Uiso 1 1 calc R U . . .
C3 C 0.5268(3) 0.6386(3) 1.0984(5) 0.083(3) Uani 1 1 d G U . . .
C8 C 0.5569(3) 0.6367(3) 1.1752(5) 0.086(3) Uani 1 1 d G U . . .
C7 C 0.5792(3) 0.5846(4) 1.2127(4) 0.104(4) Uani 1 1 d G U . . .
H7 H 0.599307 0.583364 1.264095 0.125 Uiso 1 1 calc R U . . .
C60A C 0.6842(16) 0.7407(15) 1.274(2) 0.100(9) Uani 0.45(5) 1 d D U P C 2
H60A H 0.706762 0.709746 1.287137 0.150 Uiso 0.45(5) 1 calc R U P C 2
H60B H 0.650888 0.726350 1.240690 0.150 Uiso 0.45(5) 1 calc R U P C 2
H60C H 0.690994 0.755254 1.318279 0.150 Uiso 0.45(5) 1 calc R U P C 2
C61A C 0.7404(12) 0.7831(16) 1.254(3) 0.106(8) Uani 0.45(5) 1 d D U P C 2
H61A H 0.747760 0.742500 1.255929 0.158 Uiso 0.45(5) 1 calc R U P C 2
H61B H 0.766155 0.801239 1.300207 0.158 Uiso 0.45(5) 1 calc R U P C 2
H61C H 0.738420 0.801378 1.214946 0.158 Uiso 0.45(5) 1 calc R U P C 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
Lu1A O1A 2.329(7) . ?
Lu1A N1A 2.260(8) . ?
Lu1A N2A 2.291(8) . ?
Lu1A C1A 2.356(12) . ?
Lu1A C33A 2.327(12) . ?
Lu1 O1 2.326(7) . ?
Lu1 N1 2.262(8) . ?
Lu1 N2 2.292(8) . ?
Lu1 C1 2.360(11) . ?
Lu1 C33 2.310(10) . ?
Si1A C33A 1.847(12) . ?
Si1A C34A 1.881(17) . ?
Si1A C32A 1.939(17) . ?
Si1A C31A 1.905(17) . ?
Si1A C36 1.918(16) . ?
Si1A C38 1.931(15) . ?
Si1A C37 1.881(16) . ?
Si1 C33 1.858(11) . ?
Si1 C31 1.876(14) . ?
Si1 C32 1.874(12) . ?
Si1 C34 1.878(13) . ?
O1A C10A 1.483(16) . ?
O1A C11A 1.480(18) . ?
O1A C35 1.475(19) . ?
O1 C10 1.443(15) . ?
O1 C11 1.391(15) . ?
N3A C1A 1.401(13) . ?
N3A C8A 1.340(15) . ?
N3A C9A 1.485(16) . ?
N1A C13A 1.458(14) . ?
N1A C14A 1.320(15) . ?
N2A C16A 1.335(12) . ?
N2A C19A 1.437(9) . ?
N3 C1 1.416(12) . ?
N3 C9 1.438(16) . ?
N3 C8 1.329(11) . ?
N1 C13 1.435(13) . ?
N1 C14 1.333(13) . ?
N2 C16 1.311(12) . ?
N2 C19 1.446(9) . ?
C1A C2A 1.424(15) . ?
C2A C3A 1.430(16) . ?
C2A C12A 1.532(15) . ?
C3A C4A 1.394(17) . ?
C3A C8A 1.428(17) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.374(19) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.39(2) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.353(19) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.381(16) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.49(2) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.507(16) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A C14A 1.515(15) . ?
C14A C15A 1.416(16) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.363(15) . ?
C16A C17A 1.516(16) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C19A C24A 1.3900 . ?
C19A C20A 1.3900 . ?
C24A C23A 1.3900 . ?
C24A C25A 1.538(14) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.3900 . ?
C20A C28A 1.511(16) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.505(19) . ?
C25A C27A 1.550(18) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9800 . ?
C28A C29A 1.52(2) . ?
C28A C30A 1.52(2) . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C31A H31A 0.9598 . ?
C31A H31B 0.9601 . ?
C31A H31C 0.9600 . ?
C1 C2 1.377(14) . ?
C2 C12 1.502(14) . ?
C2 C3 1.444(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(19) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13 1.528(14) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C17 C14 1.540(15) . ?
C14 C15 1.394(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(14) . ?
C16 C18 1.515(14) . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 C28 1.553(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 C25 1.565(14) . ?
C28 H28 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.536(10) . ?
C28 C30 1.541(10) . ?
C28 C60A 1.532(10) . ?
C28 C61A 1.547(10) . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.516(18) . ?
C25 C27 1.546(18) . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9599 . ?
C38 H38B 0.9598 . ?
C38 H38C 0.9597 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 C8 1.3900 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C60A H60A 0.9600 . ?
C60A H60B 0.9600 . ?
C60A H60C 0.9600 . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 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
O1A Lu1A C1A 78.9(3) . . ?
N1A Lu1A O1A 159.6(3) . . ?
N1A Lu1A N2A 81.5(3) . . ?
N1A Lu1A C1A 82.2(3) . . ?
N1A Lu1A C33A 100.9(4) . . ?
N2A Lu1A O1A 103.8(3) . . ?
N2A Lu1A C1A 126.6(3) . . ?
N2A Lu1A C33A 118.5(4) . . ?
C33A Lu1A O1A 93.9(3) . . ?
C33A Lu1A C1A 114.4(5) . . ?
O1 Lu1 C1 80.0(3) . . ?
N1 Lu1 O1 160.0(3) . . ?
N1 Lu1 N2 80.3(3) . . ?
N1 Lu1 C1 82.2(3) . . ?
N1 Lu1 C33 102.1(4) . . ?
N2 Lu1 O1 102.2(3) . . ?
N2 Lu1 C1 124.1(3) . . ?
N2 Lu1 C33 126.3(4) . . ?
C33 Lu1 O1 92.3(4) . . ?
C33 Lu1 C1 109.2(4) . . ?
C33A Si1A C34A 110.0(13) . . ?
C33A Si1A C32A 108.6(11) . . ?
C33A Si1A C31A 106.3(16) . . ?
C33A Si1A C36 114.4(10) . . ?
C33A Si1A C38 113.4(11) . . ?
C33A Si1A C37 114.3(10) . . ?
C34A Si1A C32A 110.5(10) . . ?
C34A Si1A C31A 112.7(10) . . ?
C31A Si1A C32A 108.6(11) . . ?
C36 Si1A C38 102.3(8) . . ?
C37 Si1A C36 106.5(9) . . ?
C37 Si1A C38 104.8(9) . . ?
C33 Si1 C31 110.7(7) . . ?
C33 Si1 C32 111.0(5) . . ?
C33 Si1 C34 112.5(6) . . ?
C31 Si1 C34 108.4(6) . . ?
C32 Si1 C31 106.5(7) . . ?
C32 Si1 C34 107.5(6) . . ?
C10A O1A Lu1A 113.3(7) . . ?
C11A O1A Lu1A 137.3(14) . . ?
C11A O1A C10A 108.9(15) . . ?
C35 O1A Lu1A 133(2) . . ?
C35 O1A C10A 110(2) . . ?
C10 O1 Lu1 113.9(7) . . ?
C11 O1 Lu1 130.0(8) . . ?
C11 O1 C10 111.6(9) . . ?
C1A N3A C9A 123.0(11) . . ?
C8A N3A C1A 114.4(10) . . ?
C8A N3A C9A 122.6(11) . . ?
C13A N1A Lu1A 109.9(7) . . ?
C14A N1A Lu1A 130.1(8) . . ?
C14A N1A C13A 120.0(10) . . ?
C16A N2A Lu1A 128.4(7) . . ?
C16A N2A C19A 118.9(9) . . ?
C19A N2A Lu1A 112.7(5) . . ?
C1 N3 C9 126.1(10) . . ?
C8 N3 C1 111.4(9) . . ?
C8 N3 C9 122.5(9) . . ?
C13 N1 Lu1 108.5(6) . . ?
C14 N1 Lu1 130.9(7) . . ?
C14 N1 C13 120.4(9) . . ?
C16 N2 Lu1 129.2(7) . . ?
C16 N2 C19 118.2(8) . . ?
C19 N2 Lu1 112.6(5) . . ?
N3A C1A Lu1A 128.7(8) . . ?
N3A C1A C2A 102.7(10) . . ?
C2A C1A Lu1A 124.1(7) . . ?
C1A C2A C3A 110.2(10) . . ?
C1A C2A C12A 125.5(10) . . ?
C3A C2A C12A 124.2(11) . . ?
C4A C3A C2A 135.3(13) . . ?
C4A C3A C8A 119.1(12) . . ?
C8A C3A C2A 105.5(11) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A C3A 121.3(15) . . ?
C5A C4A H4A 119.3 . . ?
C4A C5A H5A 121.4 . . ?
C4A C5A C6A 117.1(15) . . ?
C6A C5A H5A 121.4 . . ?
C5A C6A H6A 118.0 . . ?
C7A C6A C5A 123.9(15) . . ?
C7A C6A H6A 118.0 . . ?
C6A C7A H7A 120.4 . . ?
C6A C7A C8A 119.1(14) . . ?
C8A C7A H7A 120.4 . . ?
N3A C8A C3A 107.1(10) . . ?
N3A C8A C7A 133.9(13) . . ?
C7A C8A C3A 119.1(13) . . ?
N3A C9A H9AA 109.2 . . ?
N3A C9A H9AB 109.2 . . ?
N3A C9A C10A 111.9(11) . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A H9AA 109.2 . . ?
C10A C9A H9AB 109.2 . . ?
O1A C10A C9A 109.4(11) . . ?
O1A C10A H10A 109.8 . . ?
O1A C10A H10B 109.8 . . ?
C9A C10A H10A 109.8 . . ?
C9A C10A H10B 109.8 . . ?
H10A C10A H10B 108.2 . . ?
O1A C11A H11A 109.5 . . ?
O1A C11A H11B 109.5 . . ?
O1A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C2A C12A H12A 109.1 . . ?
C2A C12A H12B 109.1 . . ?
H12A C12A H12B 107.8 . . ?
C13A C12A C2A 112.4(10) . . ?
C13A C12A H12A 109.1 . . ?
C13A C12A H12B 109.1 . . ?
N1A C13A C12A 112.9(10) . . ?
N1A C13A H13A 109.0 . . ?
N1A C13A H13B 109.0 . . ?
C12A C13A H13A 109.0 . . ?
C12A C13A H13B 109.0 . . ?
H13A C13A H13B 107.8 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C18A H18A 109.5 . . ?
C14A C18A H18B 109.5 . . ?
C14A C18A H18C 109.5 . . ?
N1A C14A C18A 121.8(12) . . ?
N1A C14A C15A 124.1(10) . . ?
C15A C14A C18A 114.1(11) . . ?
C14A C15A H15A 114.9 . . ?
C16A C15A C14A 130.1(11) . . ?
C16A C15A H15A 114.9 . . ?
N2A C16A C15A 125.3(11) . . ?
N2A C16A C17A 118.0(10) . . ?
C15A C16A C17A 116.6(10) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C24A C19A N2A 119.7(6) . . ?
C24A C19A C20A 120.0 . . ?
C20A C19A N2A 120.3(6) . . ?
C19A C24A C25A 122.2(7) . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A C25A 117.8(7) . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C19A C20A C28A 122.4(8) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A C28A 117.5(8) . . ?
C24A C25A H25A 108.0 . . ?
C24A C25A C27A 109.1(10) . . ?
C26A C25A C24A 112.9(11) . . ?
C26A C25A H25A 108.0 . . ?
C26A C25A C27A 110.7(11) . . ?
C27A C25A H25A 108.0 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C20A C28A H28A 107.4 . . ?
C20A C28A C29A 111.4(14) . . ?
C20A C28A C30A 116.8(14) . . ?
C29A C28A H28A 107.4 . . ?
C29A C28A C30A 106.1(15) . . ?
C30A C28A H28A 107.4 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
Lu1A C33A H33A 105.4 . . ?
Lu1A C33A H33B 105.4 . . ?
Si1A C33A Lu1A 127.4(6) . . ?
Si1A C33A H33A 105.4 . . ?
Si1A C33A H33B 105.4 . . ?
H33A C33A H33B 106.0 . . ?
Si1A C34A H34A 109.5 . . ?
Si1A C34A H34B 109.5 . . ?
Si1A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
Si1A C32A H32A 109.5 . . ?
Si1A C32A H32B 109.5 . . ?
Si1A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
Si1A C31A H31A 110.1 . . ?
Si1A C31A H31B 108.5 . . ?
Si1A C31A H31C 109.8 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
N3 C1 Lu1 126.5(8) . . ?
C2 C1 Lu1 125.1(7) . . ?
C2 C1 N3 105.2(10) . . ?
C1 C2 C12 126.8(10) . . ?
C1 C2 C3 108.3(9) . . ?
C3 C2 C12 124.7(10) . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
N3 C9 C10 112.2(10) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
O1 C10 C9 113.4(11) . . ?
O1 C10 H10C 108.9 . . ?
O1 C10 H10D 108.9 . . ?
C9 C10 H10C 108.9 . . ?
C9 C10 H10D 108.9 . . ?
H10C C10 H10D 107.7 . . ?
O1 C11 H11D 109.5 . . ?
O1 C11 H11E 109.5 . . ?
O1 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C2 C12 H12C 109.1 . . ?
C2 C12 H12D 109.1 . . ?
C2 C12 C13 112.5(9) . . ?
H12C C12 H12D 107.8 . . ?
C13 C12 H12C 109.1 . . ?
C13 C12 H12D 109.1 . . ?
N1 C13 C12 113.8(8) . . ?
N1 C13 H13C 108.8 . . ?
N1 C13 H13D 108.8 . . ?
C12 C13 H13C 108.8 . . ?
C12 C13 H13D 108.8 . . ?
H13C C13 H13D 107.7 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 C17 H17D 109.5 . . ?
C14 C17 H17E 109.5 . . ?
C14 C17 H17F 109.5 . . ?
N1 C14 C17 119.6(10) . . ?
N1 C14 C15 124.2(10) . . ?
C15 C14 C17 116.2(10) . . ?
C14 C15 H15 115.7 . . ?
C16 C15 C14 128.5(10) . . ?
C16 C15 H15 115.7 . . ?
N2 C16 C15 126.4(10) . . ?
N2 C16 C18 118.8(9) . . ?
C15 C16 C18 114.8(10) . . ?
C16 C18 H18D 109.5 . . ?
C16 C18 H18E 109.5 . . ?
C16 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C20 C19 N2 119.2(6) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 N2 120.7(6) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C28 122.9(7) . . ?
C21 C20 C28 117.1(7) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C25 123.5(7) . . ?
C23 C24 C19 120.0 . . ?
C23 C24 C25 116.5(7) . . ?
C20 C28 H28 105.7 . . ?
C20 C28 H28B 109.0 . . ?
C29 C28 C20 110.8(16) . . ?
C29 C28 H28 105.7 . . ?
C29 C28 C30 109.8(12) . . ?
C30 C28 C20 118.3(16) . . ?
C30 C28 H28 105.7 . . ?
C60A C28 C20 113(2) . . ?
C60A C28 H28B 109.0 . . ?
C60A C28 C61A 109.8(13) . . ?
C61A C28 C20 106.5(18) . . ?
C61A C28 H28B 109.0 . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C28 C30 H30D 109.5 . . ?
C28 C30 H30E 109.5 . . ?
C28 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C24 C25 H25 107.2 . . ?
C26 C25 C24 111.6(12) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 114.1(13) . . ?
C27 C25 C24 109.3(10) . . ?
C27 C25 H25 107.2 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
Lu1 C33 H33C 105.6 . . ?
Lu1 C33 H33D 105.6 . . ?
Si1 C33 Lu1 126.8(5) . . ?
Si1 C33 H33C 105.6 . . ?
Si1 C33 H33D 105.6 . . ?
H33C C33 H33D 106.1 . . ?
Si1 C31 H31D 109.5 . . ?
Si1 C31 H31E 109.5 . . ?
Si1 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
Si1 C32 H32D 109.5 . . ?
Si1 C32 H32E 109.5 . . ?
Si1 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
Si1 C34 H34D 109.5 . . ?
Si1 C34 H34E 109.5 . . ?
Si1 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
Si1A C36 H36A 109.5 . . ?
Si1A C36 H36B 109.5 . . ?
Si1A C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1A C38 H38A 110.4 . . ?
Si1A C38 H38B 109.3 . . ?
Si1A C38 H38C 108.8 . . ?
H38A C38 H38B 109.4 . . ?
H38A C38 H38C 109.4 . . ?
H38B C38 H38C 109.5 . . ?
Si1A C37 H37A 109.5 . . ?
Si1A C37 H37B 109.5 . . ?
Si1A C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1A C35 H35A 109.5 . . ?
O1A C35 H35B 109.5 . . ?
O1A C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 C2 133.7(7) . . ?
C8 C3 C2 106.3(7) . . ?
C8 C3 C4 120.0 . . ?
N3 C8 C3 108.5(7) . . ?
N3 C8 C7 131.4(7) . . ?
C7 C8 C3 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C28 C60A H60A 109.5 . . ?
C28 C60A H60B 109.5 . . ?
C28 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C28 C61A H61A 109.5 . . ?
C28 C61A H61B 109.5 . . ?
C28 C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 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
Lu1A O1A C10A C9A 84.5(11) . . . . ?
Lu1A N1A C13A C12A -88.5(10) . . . . ?
Lu1A N1A C14A C18A -174.2(8) . . . . ?
Lu1A N1A C14A C15A 4.2(17) . . . . ?
Lu1A N2A C16A C15A -4.1(15) . . . . ?
Lu1A N2A C16A C17A 178.7(7) . . . . ?
Lu1A N2A C19A C24A 95.6(6) . . . . ?
Lu1A N2A C19A C20A -83.7(6) . . . . ?
Lu1A C1A C2A C3A 157.3(7) . . . . ?
Lu1A C1A C2A C12A -26.4(15) . . . . ?
Lu1 O1 C10 C9 80.8(12) . . . . ?
Lu1 N1 C13 C12 -87.7(9) . . . . ?
Lu1 N1 C14 C17 -176.1(7) . . . . ?
Lu1 N1 C14 C15 1.2(14) . . . . ?
Lu1 N2 C16 C15 -4.5(14) . . . . ?
Lu1 N2 C16 C18 177.7(7) . . . . ?
Lu1 N2 C19 C20 90.8(6) . . . . ?
Lu1 N2 C19 C24 -87.0(6) . . . . ?
Lu1 C1 C2 C12 -19.6(15) . . . . ?
Lu1 C1 C2 C3 155.7(6) . . . . ?
N3A C1A C2A C3A -0.8(12) . . . . ?
N3A C1A C2A C12A 175.5(10) . . . . ?
N3A C9A C10A O1A -76.0(14) . . . . ?
N1A C14A C15A C16A 2.7(19) . . . . ?
N2A C19A C24A C23A -179.2(7) . . . . ?
N2A C19A C24A C25A 1.3(10) . . . . ?
N2A C19A C20A C21A 179.2(7) . . . . ?
N2A C19A C20A C28A 1.9(11) . . . . ?
N3 C1 C2 C12 179.6(9) . . . . ?
N3 C1 C2 C3 -5.1(11) . . . . ?
N3 C9 C10 O1 -70.9(14) . . . . ?
N3 C8 C7 C6 -176.3(9) . . . . ?
N1 C14 C15 C16 3.3(16) . . . . ?
N2 C19 C20 C21 -177.8(7) . . . . ?
N2 C19 C20 C28 2.4(9) . . . . ?
N2 C19 C24 C23 177.8(7) . . . . ?
N2 C19 C24 C25 -4.7(10) . . . . ?
C1A N3A C8A C3A -2.6(13) . . . . ?
C1A N3A C8A C7A 177.6(12) . . . . ?
C1A N3A C9A C10A 17.2(17) . . . . ?
C1A C2A C3A C4A -176.5(12) . . . . ?
C1A C2A C3A C8A -0.6(12) . . . . ?
C1A C2A C12A C13A -2.0(17) . . . . ?
C2A C3A C4A C5A 178.2(13) . . . . ?
C2A C3A C8A N3A 1.9(12) . . . . ?
C2A C3A C8A C7A -178.3(10) . . . . ?
C2A C12A C13A N1A 64.9(14) . . . . ?
C3A C2A C12A C13A 173.9(11) . . . . ?
C3A C4A C5A C6A -5(2) . . . . ?
C4A C3A C8A N3A 178.5(10) . . . . ?
C4A C3A C8A C7A -1.6(16) . . . . ?
C4A C5A C6A C7A 7(2) . . . . ?
C5A C6A C7A C8A -6(2) . . . . ?
C6A C7A C8A N3A -177.1(14) . . . . ?
C6A C7A C8A C3A 3.1(18) . . . . ?
C8A N3A C1A Lu1A -154.5(9) . . . . ?
C8A N3A C1A C2A 2.2(12) . . . . ?
C8A N3A C9A C10A -162.2(12) . . . . ?
C8A C3A C4A C5A 2.8(18) . . . . ?
C9A N3A C1A Lu1A 26.0(15) . . . . ?
C9A N3A C1A C2A -177.3(11) . . . . ?
C9A N3A C8A C3A 176.8(11) . . . . ?
C9A N3A C8A C7A -3(2) . . . . ?
C11A O1A C10A C9A -89(3) . . . . ?
C12A C2A C3A C4A 7(2) . . . . ?
C12A C2A C3A C8A -177.0(10) . . . . ?
C13A N1A C14A C18A 6.1(16) . . . . ?
C13A N1A C14A C15A -175.6(10) . . . . ?
C18A C14A C15A C16A -178.8(11) . . . . ?
C14A N1A C13A C12A 91.2(12) . . . . ?
C14A C15A C16A N2A -2.7(19) . . . . ?
C14A C15A C16A C17A 174.6(11) . . . . ?
C16A N2A C19A C24A -84.3(10) . . . . ?
C16A N2A C19A C20A 96.4(9) . . . . ?
C19A N2A C16A C15A 175.8(9) . . . . ?
C19A N2A C16A C17A -1.4(14) . . . . ?
C19A C24A C23A C22A 0.0 . . . . ?
C19A C24A C25A C26A 135.4(9) . . . . ?
C19A C24A C25A C27A -101.1(10) . . . . ?
C19A C20A C28A C29A -104.5(13) . . . . ?
C19A C20A C28A C30A 133.4(13) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C24A C19A C20A C28A -177.4(10) . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C24A C25A C26A -44.0(12) . . . . ?
C23A C24A C25A C27A 79.4(11) . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C22A C21A C20A C28A 177.5(10) . . . . ?
C21A C20A C28A C29A 78.0(14) . . . . ?
C21A C20A C28A C30A -44.0(17) . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C19A C24A C25A -179.4(9) . . . . ?
C25A C24A C23A C22A 179.5(9) . . . . ?
C34A Si1A C33A Lu1A -54.8(15) . . . . ?
C32A Si1A C33A Lu1A 66.2(14) . . . . ?
C31A Si1A C33A Lu1A -177.0(13) . . . . ?
C1 N3 C9 C10 12.1(17) . . . . ?
C1 N3 C8 C3 -2.3(9) . . . . ?
C1 N3 C8 C7 174.3(6) . . . . ?
C1 C2 C12 C13 -5.3(15) . . . . ?
C1 C2 C3 C4 -173.7(7) . . . . ?
C1 C2 C3 C8 3.9(9) . . . . ?
C2 C12 C13 N1 65.7(12) . . . . ?
C2 C3 C8 N3 -0.9(7) . . . . ?
C2 C3 C8 C7 -178.0(7) . . . . ?
C9 N3 C1 Lu1 26.3(15) . . . . ?
C9 N3 C1 C2 -173.3(11) . . . . ?
C9 N3 C8 C3 175.8(9) . . . . ?
C9 N3 C8 C7 -7.6(14) . . . . ?
C11 O1 C10 C9 -120.5(13) . . . . ?
C12 C2 C3 C4 1.6(14) . . . . ?
C12 C2 C3 C8 179.3(8) . . . . ?
C13 N1 C14 C17 8.4(13) . . . . ?
C13 N1 C14 C15 -174.3(9) . . . . ?
C17 C14 C15 C16 -179.3(9) . . . . ?
C14 N1 C13 C12 88.7(11) . . . . ?
C14 C15 C16 N2 -1.5(16) . . . . ?
C14 C15 C16 C18 176.4(10) . . . . ?
C16 N2 C19 C20 -91.6(9) . . . . ?
C16 N2 C19 C24 90.6(9) . . . . ?
C19 N2 C16 C15 178.3(8) . . . . ?
C19 N2 C16 C18 0.5(13) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C28 C29 -129.1(17) . . . . ?
C19 C20 C28 C30 103(2) . . . . ?
C19 C20 C28 C60A -108.3(19) . . . . ?
C19 C20 C28 C61A 131(2) . . . . ?
C19 C24 C25 C26 116.6(11) . . . . ?
C19 C24 C25 C27 -116.3(10) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C19 C24 C25 177.5(9) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C28 C29 51.1(19) . . . . ?
C21 C20 C28 C30 -77(2) . . . . ?
C21 C20 C28 C60A 72(2) . . . . ?
C21 C20 C28 C61A -49(2) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C22 C23 C24 C25 -177.7(8) . . . . ?
C23 C24 C25 C26 -65.8(12) . . . . ?
C23 C24 C25 C27 61.3(12) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C24 C19 C20 C28 -179.8(8) . . . . ?
C28 C20 C21 C22 179.8(8) . . . . ?
C31 Si1 C33 Lu1 103.0(9) . . . . ?
C32 Si1 C33 Lu1 -15.1(12) . . . . ?
C34 Si1 C33 Lu1 -135.6(8) . . . . ?
C36 Si1A C33A Lu1A -19.5(14) . . . . ?
C38 Si1A C33A Lu1A -136.3(11) . . . . ?
C37 Si1A C33A Lu1A 103.7(12) . . . . ?
C35 O1A C10A C9A -116(4) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C4 C3 C2 177.4(9) . . . . ?
C5 C4 C3 C8 0.0 . . . . ?
C4 C3 C8 N3 177.1(7) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C3 C2 C12 C13 -179.7(9) . . . . ?
C3 C8 C7 C6 0.0 . . . . ?
C8 N3 C1 Lu1 -155.7(7) . . . . ?
C8 N3 C1 C2 4.8(11) . . . . ?
C8 N3 C9 C10 -165.7(10) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?

_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 0.125 0.250 12.2 0.0 ?
2 0.000 0.319 0.750 367.5 5.9 ?
3 0.000 0.681 0.250 367.5 6.3 ?
4 0.000 0.875 0.750 12.2 0.0 ?
5 0.500 0.181 0.250 367.5 6.3 ?
6 0.500 0.819 0.750 367.5 5.9 ?
7 0.500 0.375 0.750 12.2 0.0 ?
8 0.500 0.625 0.250 12.2 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'
