# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2m3cch
_database_code_depnum_ccdc_archive 'CCDC 2416306'
loop_
_audit_author_name
_audit_author_address
guodianjun
;Anhui Normal University
China
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H56 Gd N3 Si2'
_chemical_formula_sum            'C33 H56 Gd N3 Si2'
_chemical_formula_weight         708.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6951(5)
_cell_length_b                   16.8616(8)
_cell_length_c                   20.6165(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3717.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    297.3
_cell_measurement_theta_max      26.110
_cell_measurement_theta_min      2.316
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1188 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.6037. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         1.560
_diffrn_ambient_temperature      297.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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         0.797
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7569
_reflns_number_total             8520
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 3010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.023
_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)+(0.0201P)²+0.5814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C26(H26a,H26b), C25(H25a,H25b), C22(H22a,H22b), C24(H24a,
 H24b), C23(H23a,H23b), C20(H20a,H20b), C21(H21a,H21b)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C19(H19), C7(H7), C6(H6), C17(H17), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C11(H11a,H11b,
 H11c), C28(H28a,H28b,H28c), C2(H2a,H2b,H2c), C10(H10a,H10b,H10c), C29(H29a,
 H29b,H29c), C27(H27a,H27b,H27c), C3(H3a,H3b,H3c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.34263(2) 0.44510(2) 0.31859(2) 0.05239(7) Uani 1 1 d . . . . .
Si2 Si 0.08000(13) 0.31629(8) 0.39046(6) 0.0634(3) Uani 1 1 d . . . . .
Si1 Si 0.33021(17) 0.66844(9) 0.37379(8) 0.0833(4) Uani 1 1 d . . . . .
N1 N 0.2951(3) 0.41123(19) 0.21279(16) 0.0455(7) Uani 1 1 d . . . . .
C14 C 0.1926(5) 0.3305(3) 0.1305(2) 0.0732(14) Uani 1 1 d . . . . .
H14 H 0.172010 0.375377 0.106523 0.088 Uiso 1 1 calc R U . . .
C13 C 0.2651(3) 0.3397(2) 0.1870(2) 0.0507(9) Uani 1 1 d . . . . .
C18 C 0.3061(4) 0.2674(3) 0.2168(2) 0.0634(12) Uani 1 1 d . . . . .
C8 C 0.1617(4) 0.5215(2) 0.1754(2) 0.0578(9) Uani 1 1 d . . . . .
N2 N 0.4486(4) 0.3190(3) 0.2990(2) 0.0848(14) Uani 1 1 d . . . . .
N3 N 0.5263(5) 0.4254(3) 0.3960(3) 0.1019(18) Uani 1 1 d . . . . .
C12 C 0.2743(3) 0.4792(2) 0.1725(2) 0.0471(9) Uani 1 1 d . . . . .
C5 C 0.3531(5) 0.5732(3) 0.0951(2) 0.0707(13) Uani 1 1 d . . . . .
H5 H 0.417207 0.591292 0.068494 0.085 Uiso 1 1 calc R U . . .
C19 C 0.3997(6) 0.2632(3) 0.2654(3) 0.0816(17) Uani 1 1 d . . . . .
H19 H 0.429842 0.212626 0.274164 0.098 Uiso 1 1 calc R U . . .
C30 C 0.1750(5) 0.4070(3) 0.3902(2) 0.0707(13) Uani 1 1 d . . . . .
H30A H 0.210551 0.409972 0.433442 0.085 Uiso 1 1 calc R U . . .
H30B H 0.115045 0.450038 0.387553 0.085 Uiso 1 1 calc R U . . .
C7 C 0.1493(6) 0.5895(3) 0.1374(3) 0.0762(14) Uani 1 1 d . . . . .
H7 H 0.075307 0.618345 0.139074 0.091 Uiso 1 1 calc R U . . .
C6 C 0.2438(5) 0.6146(3) 0.0977(3) 0.0800(16) Uani 1 1 d . . . . .
H6 H 0.233430 0.659842 0.072483 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3710(4) 0.5049(3) 0.1311(2) 0.0532(10) Uani 1 1 d . . . . .
C1 C 0.4949(4) 0.4611(3) 0.1280(2) 0.0663(12) Uani 1 1 d . . . . .
H1 H 0.480741 0.408621 0.146973 0.080 Uiso 1 1 calc R U . . .
C26 C 0.3774(5) 0.5895(3) 0.3168(3) 0.0770(14) Uani 1 1 d . . . . .
H26A H 0.467338 0.595232 0.313210 0.092 Uiso 1 1 calc R U . . .
H26B H 0.343929 0.606470 0.275324 0.092 Uiso 1 1 calc R U . . .
C31 C 0.1800(7) 0.2262(4) 0.4018(3) 0.107(2) Uani 1 1 d . . . . .
H31A H 0.229485 0.217686 0.363595 0.160 Uiso 1 1 calc R U . . .
H31B H 0.127741 0.180851 0.409296 0.160 Uiso 1 1 calc R U . . .
H31C H 0.234196 0.233916 0.438427 0.160 Uiso 1 1 calc R U . . .
C9 C 0.0536(4) 0.4946(3) 0.2178(3) 0.0795(16) Uani 1 1 d . . . . .
H9 H 0.082014 0.448063 0.242206 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2602(6) 0.1945(3) 0.1934(3) 0.0880(18) Uani 1 1 d . . . . .
H17 H 0.284688 0.148001 0.214075 0.106 Uiso 1 1 calc R U . . .
C15 C 0.1514(7) 0.2580(4) 0.1095(3) 0.0988(19) Uani 1 1 d . . . . .
H15 H 0.101678 0.255182 0.072553 0.119 Uiso 1 1 calc R U . . .
C32 C -0.0074(5) 0.3037(3) 0.3124(3) 0.0826(15) Uani 1 1 d . . . . .
H32A H -0.059204 0.349303 0.305060 0.124 Uiso 1 1 calc R U . . .
H32B H -0.058808 0.257112 0.314900 0.124 Uiso 1 1 calc R U . . .
H32C H 0.050982 0.298192 0.277359 0.124 Uiso 1 1 calc R U . . .
C25 C 0.4984(8) 0.4602(5) 0.4599(3) 0.138(3) Uani 1 1 d . . . . .
H25A H 0.456239 0.421765 0.487245 0.166 Uiso 1 1 calc R U . . .
H25B H 0.444809 0.506271 0.455177 0.166 Uiso 1 1 calc R U . . .
C33 C -0.0403(6) 0.3124(4) 0.4568(3) 0.104(2) Uani 1 1 d . . . . .
H33A H 0.000715 0.312979 0.498171 0.157 Uiso 1 1 calc R U . . .
H33B H -0.088684 0.264729 0.452630 0.157 Uiso 1 1 calc R U . . .
H33C H -0.094550 0.357623 0.453377 0.157 Uiso 1 1 calc R U . . .
C11 C -0.0585(5) 0.4689(5) 0.1770(5) 0.139(3) Uani 1 1 d . . . . .
H11A H -0.029653 0.440833 0.139336 0.209 Uiso 1 1 calc R U . . .
H11B H -0.104930 0.514817 0.163745 0.209 Uiso 1 1 calc R U . . .
H11C H -0.111388 0.434758 0.202261 0.209 Uiso 1 1 calc R U . . .
C28 C 0.2030(7) 0.6361(5) 0.4314(4) 0.128(3) Uani 1 1 d . . . . .
H28A H 0.127241 0.626918 0.407587 0.192 Uiso 1 1 calc R U . . .
H28B H 0.189115 0.676875 0.463106 0.192 Uiso 1 1 calc R U . . .
H28C H 0.227900 0.588100 0.452835 0.192 Uiso 1 1 calc R U . . .
C22 C 0.6404(7) 0.4705(6) 0.3774(4) 0.165(4) Uani 1 1 d . . . . .
H22A H 0.699741 0.435605 0.356142 0.198 Uiso 1 1 calc R U . . .
H22B H 0.618824 0.512869 0.347637 0.198 Uiso 1 1 calc R U . . .
C16 C 0.1818(7) 0.1894(4) 0.1419(4) 0.105(2) Uani 1 1 d . . . . .
H16 H 0.149462 0.140798 0.128789 0.126 Uiso 1 1 calc R U . . .
C24 C 0.6218(11) 0.4836(7) 0.4893(5) 0.189(6) Uani 1 1 d . . . . .
H24A H 0.612223 0.528656 0.518052 0.227 Uiso 1 1 calc R U . . .
H24B H 0.658227 0.439841 0.513287 0.227 Uiso 1 1 calc R U . . .
C2 C 0.5417(7) 0.4477(5) 0.0599(3) 0.125(3) Uani 1 1 d . . . . .
H2A H 0.480242 0.418534 0.035703 0.187 Uiso 1 1 calc R U . . .
H2B H 0.618288 0.418029 0.061265 0.187 Uiso 1 1 calc R U . . .
H2C H 0.556335 0.497879 0.039263 0.187 Uiso 1 1 calc R U . . .
C10 C 0.0148(8) 0.5566(5) 0.2666(4) 0.141(3) Uani 1 1 d . . . . .
H10A H 0.086531 0.573467 0.290967 0.211 Uiso 1 1 calc R U . . .
H10B H -0.046260 0.534518 0.295635 0.211 Uiso 1 1 calc R U . . .
H10C H -0.020715 0.601260 0.244383 0.211 Uiso 1 1 calc R U . . .
C29 C 0.4635(7) 0.7006(5) 0.4268(3) 0.117(2) Uani 1 1 d . . . . .
H29A H 0.487218 0.657717 0.454792 0.175 Uiso 1 1 calc R U . . .
H29B H 0.438104 0.745270 0.452472 0.175 Uiso 1 1 calc R U . . .
H29C H 0.533372 0.715332 0.400127 0.175 Uiso 1 1 calc R U . . .
C23 C 0.6948(10) 0.5030(7) 0.4361(7) 0.196(6) Uani 1 1 d . . . . .
H23A H 0.778509 0.482125 0.441889 0.235 Uiso 1 1 calc R U . . .
H23B H 0.700675 0.560260 0.432291 0.235 Uiso 1 1 calc R U . . .
C27 C 0.2751(9) 0.7600(4) 0.3322(5) 0.147(3) Uani 1 1 d . . . . .
H27A H 0.338673 0.778494 0.303038 0.220 Uiso 1 1 calc R U . . .
H27B H 0.257751 0.800219 0.363899 0.220 Uiso 1 1 calc R U . . .
H27C H 0.200308 0.748464 0.308200 0.220 Uiso 1 1 calc R U . . .
C20 C 0.5560(8) 0.2992(6) 0.3412(4) 0.151(4) Uani 1 1 d . . . . .
H20A H 0.559419 0.242334 0.348041 0.181 Uiso 1 1 calc R U . . .
H20B H 0.633198 0.315551 0.320475 0.181 Uiso 1 1 calc R U . . .
C3 C 0.5905(6) 0.5010(6) 0.1692(5) 0.162(4) Uani 1 1 d . . . . .
H3A H 0.610276 0.551974 0.151057 0.244 Uiso 1 1 calc R U . . .
H3B H 0.664756 0.469088 0.170749 0.244 Uiso 1 1 calc R U . . .
H3C H 0.558164 0.507787 0.212254 0.244 Uiso 1 1 calc R U . . .
C21 C 0.5426(8) 0.3400(6) 0.4041(4) 0.148(3) Uani 1 1 d . . . . .
H21A H 0.471034 0.318540 0.427050 0.178 Uiso 1 1 calc R U . . .
H21B H 0.616437 0.330208 0.430285 0.178 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 N1 2.311(3) . ?
Gd1 N2 2.443(5) . ?
Gd1 N3 2.552(4) . ?
Gd1 C30 2.410(5) . ?
Gd1 C26 2.464(5) . ?
Si2 C30 1.836(5) . ?
Si2 C31 1.873(7) . ?
Si2 C32 1.872(5) . ?
Si2 C33 1.879(6) . ?
Si1 C26 1.845(5) . ?
Si1 C28 1.887(7) . ?
Si1 C29 1.876(7) . ?
Si1 C27 1.862(8) . ?
N1 C13 1.357(5) . ?
N1 C12 1.432(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.407(6) . ?
C14 C15 1.370(7) . ?
C13 C18 1.434(6) . ?
C18 C19 1.418(8) . ?
C18 C17 1.409(8) . ?
C8 C12 1.402(5) . ?
C8 C7 1.394(6) . ?
C8 C9 1.520(7) . ?
N2 C19 1.279(7) . ?
N2 C20 1.479(8) . ?
N3 C25 1.473(10) . ?
N3 C22 1.487(8) . ?
N3 C21 1.461(10) . ?
C12 C4 1.409(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(7) . ?
C5 C4 1.383(6) . ?
C19 H19 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.367(7) . ?
C6 H6 0.9300 . ?
C4 C1 1.519(6) . ?
C1 H1 0.9800 . ?
C1 C2 1.508(8) . ?
C1 C3 1.489(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C11 1.528(9) . ?
C9 C10 1.509(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.356(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.505(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.450(13) . ?
C16 H16 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.385(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.475(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 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 Gd1 N2 74.39(13) . . ?
N1 Gd1 N3 136.64(17) . . ?
N1 Gd1 C30 110.41(14) . . ?
N1 Gd1 C26 105.27(16) . . ?
N2 Gd1 N3 68.49(19) . . ?
N2 Gd1 C26 142.00(19) . . ?
C30 Gd1 N2 102.37(17) . . ?
C30 Gd1 N3 98.91(17) . . ?
C30 Gd1 C26 112.63(17) . . ?
C26 Gd1 N3 91.24(19) . . ?
C30 Si2 C31 111.1(3) . . ?
C30 Si2 C32 111.6(2) . . ?
C30 Si2 C33 114.2(2) . . ?
C31 Si2 C33 105.8(3) . . ?
C32 Si2 C31 107.5(3) . . ?
C32 Si2 C33 106.2(3) . . ?
C26 Si1 C28 112.9(3) . . ?
C26 Si1 C29 111.8(3) . . ?
C26 Si1 C27 113.0(3) . . ?
C29 Si1 C28 105.4(3) . . ?
C27 Si1 C28 107.5(4) . . ?
C27 Si1 C29 105.6(4) . . ?
C13 N1 Gd1 129.9(3) . . ?
C13 N1 C12 116.6(3) . . ?
C12 N1 Gd1 112.5(2) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C15 C14 C13 122.5(5) . . ?
N1 C13 C14 123.5(4) . . ?
N1 C13 C18 121.0(4) . . ?
C14 C13 C18 115.5(4) . . ?
C19 C18 C13 124.1(5) . . ?
C17 C18 C13 119.2(5) . . ?
C17 C18 C19 116.4(5) . . ?
C12 C8 C9 121.7(4) . . ?
C7 C8 C12 118.5(5) . . ?
C7 C8 C9 119.8(4) . . ?
C19 N2 Gd1 122.6(4) . . ?
C19 N2 C20 118.1(6) . . ?
C20 N2 Gd1 117.3(5) . . ?
C25 N3 Gd1 110.6(5) . . ?
C25 N3 C22 101.2(6) . . ?
C22 N3 Gd1 113.9(4) . . ?
C21 N3 Gd1 107.0(4) . . ?
C21 N3 C25 108.2(6) . . ?
C21 N3 C22 115.8(7) . . ?
C8 C12 N1 121.1(4) . . ?
C8 C12 C4 119.9(4) . . ?
C4 C12 N1 118.9(3) . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C18 C19 H19 115.3 . . ?
N2 C19 C18 129.4(5) . . ?
N2 C19 H19 115.3 . . ?
Gd1 C30 H30A 104.9 . . ?
Gd1 C30 H30B 104.9 . . ?
Si2 C30 Gd1 129.4(3) . . ?
Si2 C30 H30A 104.9 . . ?
Si2 C30 H30B 104.9 . . ?
H30A C30 H30B 105.8 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.4(5) . . ?
C6 C7 H7 119.3 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C12 C4 C1 121.1(4) . . ?
C5 C4 C12 118.7(4) . . ?
C5 C4 C1 120.2(4) . . ?
C4 C1 H1 106.7 . . ?
C2 C1 C4 113.7(5) . . ?
C2 C1 H1 106.7 . . ?
C3 C1 C4 110.8(4) . . ?
C3 C1 H1 106.7 . . ?
C3 C1 C2 111.8(6) . . ?
Gd1 C26 H26A 104.4 . . ?
Gd1 C26 H26B 104.4 . . ?
Si1 C26 Gd1 131.5(3) . . ?
Si1 C26 H26A 104.4 . . ?
Si1 C26 H26B 104.4 . . ?
H26A C26 H26B 105.6 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C9 H9 107.4 . . ?
C8 C9 C11 111.3(5) . . ?
C11 C9 H9 107.4 . . ?
C10 C9 C8 112.8(5) . . ?
C10 C9 H9 107.4 . . ?
C10 C9 C11 110.4(6) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 C18 122.6(6) . . ?
C16 C17 H17 118.7 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C25 H25A 110.4 . . ?
N3 C25 H25B 110.4 . . ?
N3 C25 C24 106.6(8) . . ?
H25A C25 H25B 108.6 . . ?
C24 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C22 H22A 110.1 . . ?
N3 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 N3 107.9(8) . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C17 C16 C15 118.3(6) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C23 C24 C25 103.8(7) . . ?
C23 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 C22 110.2(8) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 N2 109.7(6) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C21 C20 111.7(7) . . ?
N3 C21 H21A 109.3 . . ?
N3 C21 H21B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 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
Gd1 N1 C13 C14 154.0(3) . . . . ?
Gd1 N1 C13 C18 -25.7(5) . . . . ?
Gd1 N1 C12 C8 -77.3(4) . . . . ?
Gd1 N1 C12 C4 100.6(4) . . . . ?
Gd1 N2 C19 C18 23.7(8) . . . . ?
Gd1 N2 C20 C21 26.1(9) . . . . ?
Gd1 N3 C25 C24 -152.0(6) . . . . ?
Gd1 N3 C22 C23 139.0(7) . . . . ?
Gd1 N3 C21 C20 54.0(8) . . . . ?
N1 C13 C18 C19 -13.8(6) . . . . ?
N1 C13 C18 C17 172.1(4) . . . . ?
N1 C12 C4 C5 -176.3(4) . . . . ?
N1 C12 C4 C1 0.9(6) . . . . ?
C14 C13 C18 C19 166.5(4) . . . . ?
C14 C13 C18 C17 -7.6(6) . . . . ?
C14 C15 C16 C17 -3.8(10) . . . . ?
C13 N1 C12 C8 92.6(5) . . . . ?
C13 N1 C12 C4 -89.5(5) . . . . ?
C13 C14 C15 C16 -1.9(10) . . . . ?
C13 C18 C19 N2 12.9(9) . . . . ?
C13 C18 C17 C16 2.5(8) . . . . ?
C18 C17 C16 C15 3.4(9) . . . . ?
C8 C12 C4 C5 1.6(6) . . . . ?
C8 C12 C4 C1 178.8(4) . . . . ?
C8 C7 C6 C5 -0.5(9) . . . . ?
N2 C20 C21 N3 -54.5(10) . . . . ?
N3 C25 C24 C23 31.2(11) . . . . ?
N3 C22 C23 C24 -1.5(14) . . . . ?
C12 N1 C13 C14 -13.7(6) . . . . ?
C12 N1 C13 C18 166.6(4) . . . . ?
C12 C8 C7 C6 0.5(8) . . . . ?
C12 C8 C9 C11 -113.5(6) . . . . ?
C12 C8 C9 C10 121.8(6) . . . . ?
C12 C4 C1 C2 134.9(6) . . . . ?
C12 C4 C1 C3 -98.2(7) . . . . ?
C5 C4 C1 C2 -47.9(7) . . . . ?
C5 C4 C1 C3 79.0(7) . . . . ?
C19 C18 C17 C16 -172.1(5) . . . . ?
C19 N2 C20 C21 -138.3(8) . . . . ?
C7 C8 C12 N1 176.8(4) . . . . ?
C7 C8 C12 C4 -1.1(7) . . . . ?
C7 C8 C9 C11 65.8(7) . . . . ?
C7 C8 C9 C10 -58.9(7) . . . . ?
C6 C5 C4 C12 -1.6(7) . . . . ?
C6 C5 C4 C1 -178.9(5) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
C31 Si2 C30 Gd1 60.0(4) . . . . ?
C9 C8 C12 N1 -3.9(7) . . . . ?
C9 C8 C12 C4 178.2(4) . . . . ?
C9 C8 C7 C6 -178.8(6) . . . . ?
C17 C18 C19 N2 -172.8(6) . . . . ?
C15 C14 C13 N1 -172.3(5) . . . . ?
C15 C14 C13 C18 7.4(7) . . . . ?
C32 Si2 C30 Gd1 -60.0(4) . . . . ?
C25 N3 C22 C23 20.3(10) . . . . ?
C25 N3 C21 C20 173.2(7) . . . . ?
C25 C24 C23 C22 -17.7(14) . . . . ?
C33 Si2 C30 Gd1 179.5(4) . . . . ?
C28 Si1 C26 Gd1 -16.5(5) . . . . ?
C22 N3 C25 C24 -31.0(8) . . . . ?
C22 N3 C21 C20 -74.2(9) . . . . ?
C29 Si1 C26 Gd1 102.1(4) . . . . ?
C27 Si1 C26 Gd1 -138.9(4) . . . . ?
C20 N2 C19 C18 -172.8(6) . . . . ?
C21 N3 C25 C24 91.1(8) . . . . ?
C21 N3 C22 C23 -96.4(10) . . . . ?

_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
_audit_block_doi                 10.5517/ccdc.csd.cc2m3cfk
_database_code_depnum_ccdc_archive 'CCDC 2416308'
loop_
_audit_author_name
_audit_author_address
guodianjun
;Anhui Normal University
China
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H56 Lu N3 Si2'
_chemical_formula_sum            'C33 H56 Lu N3 Si2'
_chemical_formula_weight         725.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6677(9)
_cell_length_b                   16.8105(14)
_cell_length_c                   20.5975(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3693.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    297.3
_cell_measurement_theta_max      24.462
_cell_measurement_theta_min      2.260
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1354 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.4486.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43445
_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         27.511
_diffrn_reflns_theta_min         1.564
_diffrn_ambient_temperature      297.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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         0.795
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                6847
_reflns_number_total             8467
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 2534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(6)
_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     362
_refine_ls_number_reflns         8467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.013
_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)+(0.0194P)²+0.6287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C26(H26A,H26B), C23(H23A,H23B), C21(H21A,H21B), C22(H22A,
 H22B), C20(H20A,H20B), C25(H25A,H25B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C14(H14), C19(H19), C6(H6), C17(H17), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C3(H3A,H3B,H3C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C2(H2A,H2B,H2C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.65241(2) 0.44292(2) 0.32068(2) 0.05389(8) Uani 1 1 d . . . . .
Si2 Si 0.91369(18) 0.31599(12) 0.38915(9) 0.0652(5) Uani 1 1 d . . . . .
Si1 Si 0.6750(2) 0.66511(14) 0.37402(11) 0.0880(7) Uani 1 1 d . . . . .
N1 N 0.7023(4) 0.4154(3) 0.2172(2) 0.0452(11) Uani 1 1 d . . . . .
C9 C 0.7238(5) 0.4829(3) 0.1759(3) 0.0466(12) Uani 1 1 d . . . . .
C4 C 0.8378(6) 0.5236(3) 0.1774(3) 0.0577(13) Uani 1 1 d . . . . .
C18 C 0.6891(6) 0.2699(4) 0.2196(3) 0.0636(18) Uani 1 1 d . . . . .
C8 C 0.6268(5) 0.5084(3) 0.1342(3) 0.0530(15) Uani 1 1 d . . . . .
C30 C 0.8169(7) 0.4063(4) 0.3879(3) 0.072(2) Uani 1 1 d . . . . .
H30A H 0.8766 0.4496 0.3842 0.086 Uiso 1 1 calc R U . . .
H30B H 0.7828 0.4101 0.4314 0.086 Uiso 1 1 calc R U . . .
N2 N 0.5475(6) 0.3230(4) 0.3022(3) 0.088(2) Uani 1 1 d . . . . .
C13 C 0.7307(5) 0.3429(3) 0.1907(3) 0.0503(14) Uani 1 1 d . . . . .
C10 C 0.5022(6) 0.4647(4) 0.1319(3) 0.0676(19) Uani 1 1 d . . . . .
H10 H 0.5149 0.4130 0.1529 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6474(7) 0.5752(4) 0.0967(3) 0.0690(18) Uani 1 1 d . . . . .
H7 H 0.5841 0.5930 0.0693 0.083 Uiso 1 1 calc R U . . .
C5 C 0.8522(8) 0.5900(4) 0.1382(4) 0.0742(19) Uani 1 1 d . . . . .
H5 H 0.9276 0.6178 0.1390 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8026(6) 0.3347(4) 0.1337(3) 0.0712(19) Uani 1 1 d . . . . .
H14 H 0.8242 0.3799 0.1102 0.085 Uiso 1 1 calc R U . . .
N3 N 0.4778(6) 0.4306(5) 0.3982(4) 0.103(3) Uani 1 1 d . . . . .
C26 C 0.6297(7) 0.5837(4) 0.3173(3) 0.0734(18) Uani 1 1 d . . . . .
H26A H 0.6688 0.5987 0.2765 0.088 Uiso 1 1 calc R U . . .
H26B H 0.5405 0.5916 0.3107 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5946(8) 0.2666(5) 0.2682(4) 0.086(3) Uani 1 1 d . . . . .
H19 H 0.5622 0.2162 0.2764 0.103 Uiso 1 1 calc R U . . .
C6 C 0.7576(8) 0.6155(4) 0.0986(4) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.7687 0.6605 0.0729 0.095 Uiso 1 1 calc R U . . .
C1 C 0.9472(6) 0.4960(5) 0.2200(4) 0.081(2) Uani 1 1 d . . . . .
H1 H 0.9174 0.4509 0.2459 0.097 Uiso 1 1 calc R U . . .
C17 C 0.7327(9) 0.1970(5) 0.1955(5) 0.092(3) Uani 1 1 d . . . . .
H17 H 0.7075 0.1502 0.2157 0.110 Uiso 1 1 calc R U . . .
C33 C 1.0013(7) 0.3031(4) 0.3118(4) 0.081(2) Uani 1 1 d . . . . .
H33A H 0.9430 0.2974 0.2766 0.121 Uiso 1 1 calc R U . . .
H33B H 1.0528 0.2563 0.3145 0.121 Uiso 1 1 calc R U . . .
H33C H 1.0533 0.3488 0.3043 0.121 Uiso 1 1 calc R U . . .
C16 C 0.8104(10) 0.1929(5) 0.1438(5) 0.104(3) Uani 1 1 d . . . . .
H16 H 0.8422 0.1443 0.1300 0.124 Uiso 1 1 calc R U . . .
C15 C 0.8413(10) 0.2617(5) 0.1121(4) 0.096(2) Uani 1 1 d . . . . .
H15 H 0.8902 0.2588 0.0748 0.115 Uiso 1 1 calc R U . . .
C3 C 1.0579(7) 0.4671(6) 0.1799(6) 0.133(4) Uani 1 1 d . . . . .
H3A H 1.0279 0.4432 0.1406 0.200 Uiso 1 1 calc R U . . .
H3B H 1.1046 0.4286 0.2044 0.200 Uiso 1 1 calc R U . . .
H3C H 1.1111 0.5114 0.1695 0.200 Uiso 1 1 calc R U . . .
C31 C 0.8162(9) 0.2250(5) 0.4026(5) 0.113(3) Uani 1 1 d . . . . .
H31A H 0.7629 0.2330 0.4396 0.170 Uiso 1 1 calc R U . . .
H31B H 0.8700 0.1802 0.4102 0.170 Uiso 1 1 calc R U . . .
H31C H 0.7656 0.2152 0.3649 0.170 Uiso 1 1 calc R U . . .
C32 C 1.0341(9) 0.3136(6) 0.4550(4) 0.115(3) Uani 1 1 d . . . . .
H32A H 1.0836 0.3612 0.4533 0.172 Uiso 1 1 calc R U . . .
H32B H 1.0874 0.2681 0.4492 0.172 Uiso 1 1 calc R U . . .
H32C H 0.9931 0.3102 0.4964 0.172 Uiso 1 1 calc R U . . .
C27 C 0.5412(9) 0.6986(6) 0.4261(4) 0.112(3) Uani 1 1 d . . . . .
H27A H 0.4718 0.7134 0.3990 0.169 Uiso 1 1 calc R U . . .
H27B H 0.5668 0.7436 0.4516 0.169 Uiso 1 1 calc R U . . .
H27C H 0.5165 0.6561 0.4544 0.169 Uiso 1 1 calc R U . . .
C29 C 0.8023(9) 0.6351(6) 0.4321(5) 0.131(4) Uani 1 1 d . . . . .
H29A H 0.7737 0.5914 0.4583 0.197 Uiso 1 1 calc R U . . .
H29B H 0.8230 0.6793 0.4596 0.197 Uiso 1 1 calc R U . . .
H29C H 0.8753 0.6191 0.4081 0.197 Uiso 1 1 calc R U . . .
C2 C 0.9896(10) 0.5591(7) 0.2663(5) 0.136(4) Uani 1 1 d . . . . .
H2A H 1.0155 0.6052 0.2423 0.204 Uiso 1 1 calc R U . . .
H2B H 1.0587 0.5395 0.2915 0.204 Uiso 1 1 calc R U . . .
H2C H 0.9217 0.5730 0.2947 0.204 Uiso 1 1 calc R U . . .
C11 C 0.4573(10) 0.4485(7) 0.0639(4) 0.130(4) Uani 1 1 d . . . . .
H11A H 0.4461 0.4979 0.0414 0.195 Uiso 1 1 calc R U . . .
H11B H 0.3790 0.4204 0.0655 0.195 Uiso 1 1 calc R U . . .
H11C H 0.5183 0.4167 0.0415 0.195 Uiso 1 1 calc R U . . .
C23 C 0.3840(15) 0.4875(8) 0.4937(7) 0.201(8) Uani 1 1 d . . . . .
H23A H 0.3517 0.4434 0.5191 0.241 Uiso 1 1 calc R U . . .
H23B H 0.3932 0.5336 0.5216 0.241 Uiso 1 1 calc R U . . .
C21 C 0.4549(11) 0.3459(8) 0.4071(6) 0.147(5) Uani 1 1 d . . . . .
H21A H 0.3794 0.3389 0.4327 0.177 Uiso 1 1 calc R U . . .
H21B H 0.5241 0.3229 0.4311 0.177 Uiso 1 1 calc R U . . .
C22 C 0.5084(10) 0.4658(7) 0.4615(5) 0.139(5) Uani 1 1 d . . . . .
H22A H 0.5598 0.5128 0.4558 0.167 Uiso 1 1 calc R U . . .
H22B H 0.5540 0.4279 0.4880 0.167 Uiso 1 1 calc R U . . .
C12 C 0.4067(8) 0.5078(7) 0.1705(7) 0.170(6) Uani 1 1 d . . . . .
H12A H 0.4409 0.5213 0.2122 0.255 Uiso 1 1 calc R U . . .
H12B H 0.3343 0.4746 0.1762 0.255 Uiso 1 1 calc R U . . .
H12C H 0.3829 0.5556 0.1481 0.255 Uiso 1 1 calc R U . . .
C20 C 0.4405(11) 0.3029(7) 0.3445(6) 0.150(5) Uani 1 1 d . . . . .
H20A H 0.4383 0.2460 0.3521 0.180 Uiso 1 1 calc R U . . .
H20B H 0.3626 0.3183 0.3237 0.180 Uiso 1 1 calc R U . . .
C25 C 0.3628(10) 0.4771(8) 0.3789(5) 0.162(6) Uani 1 1 d . . . . .
H25A H 0.3857 0.5221 0.3519 0.194 Uiso 1 1 calc R U . . .
H25B H 0.3051 0.4436 0.3548 0.194 Uiso 1 1 calc R U . . .
C24 C 0.3046(13) 0.5045(8) 0.4402(9) 0.196(8) Uani 1 1 d . . . . .
H24A H 0.2895 0.5613 0.4379 0.235 Uiso 1 1 calc R U . . .
H24B H 0.2246 0.4780 0.4462 0.235 Uiso 1 1 calc R U . . .
C28 C 0.7277(11) 0.7566(6) 0.3311(6) 0.146(4) Uani 1 1 d . . . . .
H28A H 0.8017 0.7450 0.3063 0.219 Uiso 1 1 calc R U . . .
H28B H 0.7462 0.7973 0.3624 0.219 Uiso 1 1 calc R U . . .
H28C H 0.6625 0.7747 0.3026 0.219 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N1 2.245(5) . ?
Lu1 C30 2.318(7) . ?
Lu1 N2 2.337(7) . ?
Lu1 N3 2.462(6) . ?
Lu1 C26 2.380(6) . ?
Si2 C30 1.836(6) . ?
Si2 C33 1.861(7) . ?
Si2 C31 1.870(9) . ?
Si2 C32 1.869(8) . ?
Si1 C26 1.863(7) . ?
Si1 C27 1.872(9) . ?
Si1 C29 1.879(9) . ?
Si1 C28 1.861(11) . ?
N1 C9 1.438(7) . ?
N1 C13 1.369(7) . ?
C9 C4 1.397(7) . ?
C9 C8 1.409(8) . ?
C4 C5 1.386(8) . ?
C4 C1 1.532(9) . ?
C18 C13 1.434(8) . ?
C18 C19 1.421(11) . ?
C18 C17 1.401(10) . ?
C8 C10 1.520(8) . ?
C8 C7 1.382(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N2 C19 1.283(10) . ?
N2 C20 1.474(11) . ?
C13 C14 1.409(9) . ?
C10 H10 0.9800 . ?
C10 C11 1.505(10) . ?
C10 C12 1.482(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.357(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(10) . ?
N3 C21 1.455(13) . ?
N3 C22 1.469(13) . ?
N3 C25 1.508(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C1 H1 0.9800 . ?
C1 C3 1.520(12) . ?
C1 C2 1.496(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.352(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.369(12) . ?
C15 H15 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.528(14) . ?
C23 C24 1.419(19) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.486(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.481(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
N1 Lu1 C30 109.4(2) . . ?
N1 Lu1 N2 77.4(2) . . ?
N1 Lu1 N3 141.0(2) . . ?
N1 Lu1 C26 101.6(2) . . ?
C30 Lu1 N2 103.3(3) . . ?
C30 Lu1 N3 99.4(2) . . ?
C30 Lu1 C26 111.0(3) . . ?
N2 Lu1 N3 70.7(3) . . ?
N2 Lu1 C26 143.5(3) . . ?
C26 Lu1 N3 91.5(3) . . ?
C30 Si2 C33 111.5(3) . . ?
C30 Si2 C31 111.4(4) . . ?
C30 Si2 C32 114.5(4) . . ?
C33 Si2 C31 108.1(4) . . ?
C33 Si2 C32 105.9(4) . . ?
C32 Si2 C31 104.9(4) . . ?
C26 Si1 C27 112.5(4) . . ?
C26 Si1 C29 112.9(4) . . ?
C27 Si1 C29 105.5(4) . . ?
C28 Si1 C26 112.8(4) . . ?
C28 Si1 C27 104.7(5) . . ?
C28 Si1 C29 107.8(5) . . ?
C9 N1 Lu1 116.0(4) . . ?
C13 N1 Lu1 127.9(4) . . ?
C13 N1 C9 115.5(5) . . ?
C4 C9 N1 120.8(5) . . ?
C4 C9 C8 120.3(5) . . ?
C8 C9 N1 118.9(5) . . ?
C9 C4 C1 121.8(5) . . ?
C5 C4 C9 118.6(6) . . ?
C5 C4 C1 119.6(6) . . ?
C19 C18 C13 123.0(6) . . ?
C17 C18 C13 119.9(7) . . ?
C17 C18 C19 116.8(7) . . ?
C9 C8 C10 121.0(5) . . ?
C7 C8 C9 118.1(6) . . ?
C7 C8 C10 120.9(6) . . ?
Lu1 C30 H30A 104.6 . . ?
Lu1 C30 H30B 104.6 . . ?
Si2 C30 Lu1 130.8(4) . . ?
Si2 C30 H30A 104.6 . . ?
Si2 C30 H30B 104.6 . . ?
H30A C30 H30B 105.7 . . ?
C19 N2 Lu1 122.6(5) . . ?
C19 N2 C20 117.2(8) . . ?
C20 N2 Lu1 118.2(7) . . ?
N1 C13 C18 121.9(6) . . ?
N1 C13 C14 122.6(5) . . ?
C14 C13 C18 115.5(6) . . ?
C8 C10 H10 107.0 . . ?
C11 C10 C8 113.3(6) . . ?
C11 C10 H10 107.0 . . ?
C12 C10 C8 110.4(6) . . ?
C12 C10 H10 107.0 . . ?
C12 C10 C11 111.7(8) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.8(6) . . ?
C6 C7 H7 119.1 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(7) . . ?
C15 C14 H14 119.2 . . ?
C21 N3 Lu1 106.9(5) . . ?
C21 N3 C22 108.6(8) . . ?
C21 N3 C25 113.8(9) . . ?
C22 N3 Lu1 111.9(6) . . ?
C22 N3 C25 101.9(8) . . ?
C25 N3 Lu1 113.6(5) . . ?
Lu1 C26 H26A 103.9 . . ?
Lu1 C26 H26B 103.9 . . ?
Si1 C26 Lu1 133.3(4) . . ?
Si1 C26 H26A 103.9 . . ?
Si1 C26 H26B 103.9 . . ?
H26A C26 H26B 105.4 . . ?
C18 C19 H19 115.3 . . ?
N2 C19 C18 129.3(7) . . ?
N2 C19 H19 115.3 . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C1 H1 107.5 . . ?
C3 C1 C4 112.2(7) . . ?
C3 C1 H1 107.5 . . ?
C2 C1 C4 112.3(7) . . ?
C2 C1 H1 107.5 . . ?
C2 C1 C3 109.7(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.8(8) . . ?
C16 C17 H17 119.1 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C16 H16 120.7 . . ?
C17 C16 C15 118.7(8) . . ?
C15 C16 H16 120.7 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(8) . . ?
C16 C15 H15 119.0 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H23A C23 H23B 109.1 . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
C24 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C24 C23 C22 103.2(9) . . ?
N3 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
N3 C21 C20 112.5(9) . . ?
H21A C21 H21B 107.8 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
N3 C22 C23 106.8(10) . . ?
N3 C22 H22A 110.4 . . ?
N3 C22 H22B 110.4 . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C20 C21 108.7(9) . . ?
N2 C20 H20A 109.9 . . ?
N2 C20 H20B 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N3 C25 H25A 110.5 . . ?
N3 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C24 C25 N3 106.1(9) . . ?
C24 C25 H25A 110.5 . . ?
C24 C25 H25B 110.5 . . ?
C23 C24 C25 110.5(10) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N1 C9 C4 79.5(6) . . . . ?
Lu1 N1 C9 C8 -99.4(5) . . . . ?
Lu1 N1 C13 C18 23.4(7) . . . . ?
Lu1 N1 C13 C14 -156.4(4) . . . . ?
Lu1 N2 C19 C18 -22.6(12) . . . . ?
Lu1 N2 C20 C21 -24.1(12) . . . . ?
Lu1 N3 C21 C20 -51.1(11) . . . . ?
Lu1 N3 C22 C23 155.9(7) . . . . ?
Lu1 N3 C25 C24 -146.4(9) . . . . ?
N1 C9 C4 C5 -177.7(6) . . . . ?
N1 C9 C4 C1 3.4(10) . . . . ?
N1 C9 C8 C10 -1.1(9) . . . . ?
N1 C9 C8 C7 177.6(6) . . . . ?
N1 C13 C14 C15 172.7(7) . . . . ?
C9 N1 C13 C18 -165.8(5) . . . . ?
C9 N1 C13 C14 14.3(7) . . . . ?
C9 C4 C5 C6 -0.2(10) . . . . ?
C9 C4 C1 C3 113.1(8) . . . . ?
C9 C4 C1 C2 -122.8(8) . . . . ?
C9 C8 C10 C11 -133.4(7) . . . . ?
C9 C8 C10 C12 100.6(9) . . . . ?
C9 C8 C7 C6 0.6(10) . . . . ?
C4 C9 C8 C10 180.0(6) . . . . ?
C4 C9 C8 C7 -1.4(9) . . . . ?
C4 C5 C6 C7 -0.6(12) . . . . ?
C18 C13 C14 C15 -7.1(9) . . . . ?
C18 C17 C16 C15 -3.7(13) . . . . ?
C8 C9 C4 C5 1.2(9) . . . . ?
C8 C9 C4 C1 -177.6(6) . . . . ?
C8 C7 C6 C5 0.4(12) . . . . ?
C13 N1 C9 C4 -92.4(7) . . . . ?
C13 N1 C9 C8 88.7(6) . . . . ?
C13 C18 C19 N2 -13.5(12) . . . . ?
C13 C18 C17 C16 -2.4(11) . . . . ?
C13 C14 C15 C16 1.4(13) . . . . ?
C10 C8 C7 C6 179.2(7) . . . . ?
C7 C8 C10 C11 48.1(10) . . . . ?
C7 C8 C10 C12 -78.0(10) . . . . ?
C5 C4 C1 C3 -65.7(9) . . . . ?
C5 C4 C1 C2 58.4(9) . . . . ?
N3 C21 C20 N2 50.9(14) . . . . ?
N3 C25 C24 C23 7.9(17) . . . . ?
C19 C18 C13 N1 14.2(9) . . . . ?
C19 C18 C13 C14 -165.9(6) . . . . ?
C19 C18 C17 C16 171.5(7) . . . . ?
C19 N2 C20 C21 140.2(10) . . . . ?
C1 C4 C5 C6 178.6(7) . . . . ?
C17 C18 C13 N1 -172.3(6) . . . . ?
C17 C18 C13 C14 7.6(8) . . . . ?
C17 C18 C19 N2 172.8(8) . . . . ?
C17 C16 C15 C14 4.3(14) . . . . ?
C33 Si2 C30 Lu1 61.1(6) . . . . ?
C31 Si2 C30 Lu1 -59.8(6) . . . . ?
C32 Si2 C30 Lu1 -178.7(5) . . . . ?
C27 Si1 C26 Lu1 -98.3(6) . . . . ?
C29 Si1 C26 Lu1 21.0(7) . . . . ?
C21 N3 C22 C23 -86.3(10) . . . . ?
C21 N3 C25 C24 90.9(13) . . . . ?
C22 N3 C21 C20 -172.0(10) . . . . ?
C22 N3 C25 C24 -25.8(13) . . . . ?
C22 C23 C24 C25 12.9(17) . . . . ?
C20 N2 C19 C18 173.7(8) . . . . ?
C25 N3 C21 C20 75.3(11) . . . . ?
C25 N3 C22 C23 34.1(10) . . . . ?
C24 C23 C22 N3 -30.0(14) . . . . ?
C28 Si1 C26 Lu1 143.5(6) . . . . ?

_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 0.169 0.325 0.033 24.2 0.0 ?
2 -0.169 0.825 0.467 24.2 0.0 ?
3 0.331 0.675 0.533 24.2 0.0 ?
4 0.669 0.175 0.967 24.2 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'
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2m3c9f
_database_code_depnum_ccdc_archive 'CCDC 2416304'
loop_
_audit_author_name
_audit_author_address
guodianjun
;Anhui Normal University
China
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H56 N3 Si2 Yb'
_chemical_formula_sum            'C33 H56 N3 Si2 Yb'
_chemical_formula_weight         724.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.650(2)
_cell_length_b                   16.761(4)
_cell_length_c                   20.549(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3668.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    297.3
_cell_measurement_theta_max      23.393
_cell_measurement_theta_min      2.154
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.5687.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_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  0.0702
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40340
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.132
_diffrn_reflns_theta_min         1.568
_diffrn_ambient_temperature      297.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6410
_reflns_number_total             8063
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 2343 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8063
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.020
_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)+(0.0074P)²+2.6136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0714
_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. Rigid bond restraints
 C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C30(H30a,H30b), C25(H25a,H25b), C21(H21a,H21b), C20(H20a,
 H20b), C24(H24a,H24b), C22(H22a,H22b), C23(H23a,H23b)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C6(H6), C19(H19), C14(H14), C17(H17), C16(H16), C15(H15)
3.d Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C27(H27a,H27b,H27c), C31(H31a,H31b,H31c), C12(H12a,H12b,
 H12c), C28(H28a,H28b,H28c), C33(H33a,H33b,H33c), C11(H11a,H11b,H11c), C2(H2a,
 H2b,H2c), C3(H3a,H3b,H3c), C32(H32a,H32b,H32c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.65309(3) 0.55857(2) 0.31881(2) 0.05057(10) Uani 1 1 d . . . . .
Si1 Si 0.9144(2) 0.68511(15) 0.38880(10) 0.0610(6) Uani 1 1 d . . . . .
Si Si 0.6737(3) 0.33650(17) 0.37311(13) 0.0815(8) Uani 1 1 d . . . . .
N1 N 0.7032(5) 0.5876(3) 0.2148(3) 0.0391(13) Uani 1 1 d . . . . .
C9 C 0.7240(6) 0.5197(4) 0.1741(3) 0.0420(15) Uani 1 1 d . . . . .
C8 C 0.8367(7) 0.4783(4) 0.1761(4) 0.0548(16) Uani 1 1 d . . . . .
C4 C 0.6261(6) 0.4945(4) 0.1328(3) 0.0485(18) Uani 1 1 d . . . . .
C18 C 0.6923(7) 0.7331(4) 0.2176(4) 0.061(2) Uani 1 1 d . . . . .
C26 C 0.8167(7) 0.5953(5) 0.3875(4) 0.066(2) Uani 1 1 d . . . . .
H26A H 0.781207 0.592269 0.430941 0.079 Uiso 1 1 calc R U . . .
H26B H 0.876143 0.551570 0.384698 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7325(6) 0.6597(4) 0.1892(3) 0.0466(16) Uani 1 1 d . . . . .
N2 N 0.5514(8) 0.6799(5) 0.3014(4) 0.085(2) Uani 1 1 d . . . . .
C1 C 0.5021(6) 0.5384(5) 0.1301(4) 0.061(2) Uani 1 1 d . . . . .
H1 H 0.515714 0.590612 0.150420 0.073 Uiso 1 1 calc R U . . .
C7 C 0.8500(9) 0.4112(5) 0.1368(4) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.925284 0.383125 0.137416 0.084 Uiso 1 1 calc R U . . .
C5 C 0.6452(9) 0.4274(4) 0.0955(4) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.581316 0.409982 0.068137 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7549(9) 0.3857(5) 0.0975(4) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.764926 0.340102 0.072181 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5975(9) 0.7365(6) 0.2673(5) 0.080(3) Uani 1 1 d . . . . .
H19 H 0.565233 0.787025 0.275836 0.096 Uiso 1 1 calc R U . . .
C14 C 0.8024(8) 0.6675(5) 0.1315(4) 0.069(2) Uani 1 1 d . . . . .
H14 H 0.821557 0.622111 0.107413 0.083 Uiso 1 1 calc R U . . .
N3 N 0.4773(8) 0.5715(6) 0.3960(4) 0.104(3) Uani 1 1 d . . . . .
C30 C 0.6298(8) 0.4179(4) 0.3166(4) 0.069(2) Uani 1 1 d . . . . .
H30A H 0.540394 0.410181 0.310062 0.083 Uiso 1 1 calc R U . . .
H30B H 0.668725 0.402415 0.275820 0.083 Uiso 1 1 calc R U . . .
C17 C 0.7379(10) 0.8057(5) 0.1934(6) 0.084(3) Uani 1 1 d . . . . .
H17 H 0.714126 0.852849 0.213769 0.101 Uiso 1 1 calc R U . . .
C16 C 0.8148(11) 0.8093(7) 0.1416(6) 0.099(4) Uani 1 1 d . . . . .
H16 H 0.847959 0.857711 0.127765 0.119 Uiso 1 1 calc R U . . .
C29 C 1.0030(8) 0.6982(5) 0.3116(4) 0.079(3) Uani 1 1 d . . . . .
H29A H 1.052247 0.651361 0.303285 0.118 Uiso 1 1 calc R U . . .
H29B H 1.057439 0.743659 0.315329 0.118 Uiso 1 1 calc R U . . .
H29C H 0.945124 0.706443 0.276467 0.118 Uiso 1 1 calc R U . . .
C10 C 0.9463(8) 0.5062(6) 0.2179(5) 0.079(3) Uani 1 1 d . . . . .
H10 H 0.916814 0.551851 0.243526 0.094 Uiso 1 1 calc R U . . .
C15 C 0.8429(12) 0.7401(7) 0.1099(5) 0.099(3) Uani 1 1 d . . . . .
H15 H 0.891356 0.742416 0.072302 0.119 Uiso 1 1 calc R U . . .
C27 C 0.8182(10) 0.7762(6) 0.4024(5) 0.106(4) Uani 1 1 d . . . . .
H27A H 0.761448 0.783274 0.366606 0.159 Uiso 1 1 calc R U . . .
H27B H 0.872361 0.821772 0.405718 0.159 Uiso 1 1 calc R U . . .
H27C H 0.771159 0.770453 0.442007 0.159 Uiso 1 1 calc R U . . .
C31 C 0.5398(10) 0.3032(7) 0.4258(5) 0.110(4) Uani 1 1 d . . . . .
H31A H 0.510093 0.347552 0.451040 0.165 Uiso 1 1 calc R U . . .
H31B H 0.567844 0.261619 0.454382 0.165 Uiso 1 1 calc R U . . .
H31C H 0.473026 0.283545 0.398836 0.165 Uiso 1 1 calc R U . . .
C12 C 1.0555(9) 0.5346(8) 0.1773(7) 0.133(5) Uani 1 1 d . . . . .
H12A H 1.100652 0.489357 0.160677 0.200 Uiso 1 1 calc R U . . .
H12B H 1.110605 0.566393 0.203631 0.200 Uiso 1 1 calc R U . . .
H12C H 1.024867 0.566059 0.141619 0.200 Uiso 1 1 calc R U . . .
C28 C 1.0351(10) 0.6866(7) 0.4550(4) 0.109(4) Uani 1 1 d . . . . .
H28A H 0.994111 0.684108 0.496586 0.163 Uiso 1 1 calc R U . . .
H28B H 1.083231 0.734894 0.452193 0.163 Uiso 1 1 calc R U . . .
H28C H 1.089958 0.641491 0.450280 0.163 Uiso 1 1 calc R U . . .
C33 C 0.8007(11) 0.3665(8) 0.4304(6) 0.130(5) Uani 1 1 d . . . . .
H33A H 0.876960 0.375322 0.406510 0.195 Uiso 1 1 calc R U . . .
H33B H 0.813676 0.324931 0.461781 0.195 Uiso 1 1 calc R U . . .
H33C H 0.776953 0.414758 0.452325 0.195 Uiso 1 1 calc R U . . .
C11 C 0.9880(11) 0.4431(8) 0.2652(6) 0.132(5) Uani 1 1 d . . . . .
H11A H 0.922838 0.433880 0.296635 0.197 Uiso 1 1 calc R U . . .
H11B H 1.062737 0.460544 0.287144 0.197 Uiso 1 1 calc R U . . .
H11C H 1.005117 0.394484 0.242146 0.197 Uiso 1 1 calc R U . . .
C25 C 0.5065(12) 0.5379(8) 0.4588(5) 0.134(5) Uani 1 1 d . . . . .
H25A H 0.551253 0.576486 0.485270 0.161 Uiso 1 1 calc R U . . .
H25B H 0.558653 0.490872 0.453877 0.161 Uiso 1 1 calc R U . . .
C2 C 0.4570(11) 0.5538(8) 0.0629(5) 0.125(4) Uani 1 1 d . . . . .
H2A H 0.516812 0.586483 0.040339 0.188 Uiso 1 1 calc R U . . .
H2B H 0.377542 0.580721 0.064590 0.188 Uiso 1 1 calc R U . . .
H2C H 0.447467 0.503982 0.040325 0.188 Uiso 1 1 calc R U . . .
C21 C 0.4588(13) 0.6575(9) 0.4053(7) 0.140(5) Uani 1 1 d . U . . .
H21A H 0.384839 0.665984 0.431987 0.168 Uiso 1 1 calc R U . . .
H21B H 0.530431 0.679156 0.428564 0.168 Uiso 1 1 calc R U . . .
C3 C 0.4067(9) 0.4961(8) 0.1703(8) 0.161(7) Uani 1 1 d . . . . .
H3A H 0.384096 0.446859 0.149503 0.241 Uiso 1 1 calc R U . . .
H3B H 0.333473 0.529029 0.174792 0.241 Uiso 1 1 calc R U . . .
H3C H 0.441035 0.485077 0.212570 0.241 Uiso 1 1 calc R U . . .
C20 C 0.4438(13) 0.7005(9) 0.3437(6) 0.156(6) Uani 1 1 d . U . . .
H20A H 0.441928 0.757557 0.351568 0.187 Uiso 1 1 calc R U . . .
H20B H 0.365652 0.685187 0.322959 0.187 Uiso 1 1 calc R U . . .
C24 C 0.3805(17) 0.5158(10) 0.4909(8) 0.196(9) Uani 1 1 d . . . . .
H24A H 0.389314 0.469772 0.519164 0.235 Uiso 1 1 calc R U . . .
H24B H 0.346921 0.560094 0.515864 0.235 Uiso 1 1 calc R U . . .
C32 C 0.7254(13) 0.2457(7) 0.3305(6) 0.136(5) Uani 1 1 d . . . . .
H32A H 0.658305 0.226088 0.303742 0.203 Uiso 1 1 calc R U . . .
H32B H 0.748219 0.205779 0.361829 0.203 Uiso 1 1 calc R U . . .
H32C H 0.796710 0.257934 0.303702 0.203 Uiso 1 1 calc R U . . .
C22 C 0.3614(11) 0.5260(10) 0.3761(6) 0.166(7) Uani 1 1 d . . . . .
H22A H 0.303799 0.560313 0.352577 0.199 Uiso 1 1 calc R U . . .
H22B H 0.383354 0.481083 0.348656 0.199 Uiso 1 1 calc R U . . .
C23 C 0.3047(15) 0.4985(10) 0.4372(10) 0.185(9) Uani 1 1 d . . . . .
H23A H 0.223628 0.523935 0.442782 0.222 Uiso 1 1 calc R U . . .
H23B H 0.291233 0.441353 0.434878 0.222 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.256(5) . ?
Yb1 C26 2.326(7) . ?
Yb1 N2 2.331(8) . ?
Yb1 N3 2.463(7) . ?
Yb1 C30 2.372(7) . ?
Si1 C26 1.830(8) . ?
Si1 C29 1.858(8) . ?
Si1 C27 1.859(10) . ?
Si1 C28 1.873(9) . ?
Si C30 1.851(8) . ?
Si C31 1.875(10) . ?
Si C33 1.862(11) . ?
Si C32 1.840(12) . ?
N1 C9 1.430(8) . ?
N1 C13 1.354(8) . ?
C9 C8 1.387(9) . ?
C9 C4 1.408(9) . ?
C8 C7 1.391(9) . ?
C8 C10 1.523(11) . ?
C4 C1 1.513(10) . ?
C4 C5 1.377(9) . ?
C18 C13 1.427(10) . ?
C18 C19 1.437(12) . ?
C18 C17 1.402(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C13 C14 1.407(10) . ?
N2 C19 1.278(12) . ?
N2 C20 1.480(12) . ?
C1 H1 0.9800 . ?
C1 C2 1.485(12) . ?
C1 C3 1.490(13) . ?
C7 H7 0.9300 . ?
C7 C6 1.365(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(11) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.364(12) . ?
N3 C25 1.442(15) . ?
N3 C21 1.467(15) . ?
N3 C22 1.507(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C16 1.344(14) . ?
C16 H16 0.9300 . ?
C16 C15 1.364(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C12 1.510(14) . ?
C10 C11 1.504(14) . ?
C15 H15 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.541(16) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.465(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.40(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.467(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 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 Yb1 C26 109.9(2) . . ?
N1 Yb1 N2 77.1(2) . . ?
N1 Yb1 N3 140.4(3) . . ?
N1 Yb1 C30 102.8(2) . . ?
C26 Yb1 N2 102.1(3) . . ?
C26 Yb1 N3 98.9(3) . . ?
C26 Yb1 C30 110.7(3) . . ?
N2 Yb1 N3 70.7(3) . . ?
N2 Yb1 C30 144.7(3) . . ?
C30 Yb1 N3 91.2(3) . . ?
C26 Si1 C29 112.0(4) . . ?
C26 Si1 C27 111.4(4) . . ?
C26 Si1 C28 114.3(4) . . ?
C29 Si1 C27 108.1(5) . . ?
C29 Si1 C28 105.7(4) . . ?
C27 Si1 C28 105.0(5) . . ?
C30 Si C31 112.9(5) . . ?
C30 Si C33 112.4(5) . . ?
C33 Si C31 105.5(5) . . ?
C32 Si C30 112.7(5) . . ?
C32 Si C31 104.9(6) . . ?
C32 Si C33 107.9(6) . . ?
C9 N1 Yb1 114.8(4) . . ?
C13 N1 Yb1 127.9(4) . . ?
C13 N1 C9 116.6(5) . . ?
C8 C9 N1 121.0(6) . . ?
C8 C9 C4 120.5(6) . . ?
C4 C9 N1 118.4(6) . . ?
C9 C8 C7 118.4(8) . . ?
C9 C8 C10 121.7(6) . . ?
C7 C8 C10 119.9(7) . . ?
C9 C4 C1 121.5(6) . . ?
C5 C4 C9 118.1(7) . . ?
C5 C4 C1 120.4(7) . . ?
C13 C18 C19 122.4(8) . . ?
C17 C18 C13 119.9(8) . . ?
C17 C18 C19 117.4(8) . . ?
Yb1 C26 H26A 104.6 . . ?
Yb1 C26 H26B 104.6 . . ?
Si1 C26 Yb1 130.7(4) . . ?
Si1 C26 H26A 104.6 . . ?
Si1 C26 H26B 104.6 . . ?
H26A C26 H26B 105.7 . . ?
N1 C13 C18 122.8(7) . . ?
N1 C13 C14 122.1(7) . . ?
C14 C13 C18 115.1(7) . . ?
C19 N2 Yb1 123.7(6) . . ?
C19 N2 C20 116.5(10) . . ?
C20 N2 Yb1 118.2(8) . . ?
C4 C1 H1 106.8 . . ?
C2 C1 C4 113.6(7) . . ?
C2 C1 H1 106.8 . . ?
C2 C1 C3 112.2(9) . . ?
C3 C1 C4 110.1(7) . . ?
C3 C1 H1 106.8 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.4(8) . . ?
C6 C7 H7 119.3 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(8) . . ?
C6 C5 H5 119.0 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.5(7) . . ?
C5 C6 H6 120.2 . . ?
C18 C19 H19 115.5 . . ?
N2 C19 C18 129.0(8) . . ?
N2 C19 H19 115.5 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(9) . . ?
C15 C14 H14 119.2 . . ?
C25 N3 Yb1 112.2(8) . . ?
C25 N3 C21 107.2(9) . . ?
C25 N3 C22 102.8(10) . . ?
C21 N3 Yb1 105.8(6) . . ?
C21 N3 C22 115.0(12) . . ?
C22 N3 Yb1 113.8(6) . . ?
Yb1 C30 H30A 103.7 . . ?
Yb1 C30 H30B 103.7 . . ?
Si C30 Yb1 133.9(4) . . ?
Si C30 H30A 103.7 . . ?
Si C30 H30B 103.7 . . ?
H30A C30 H30B 105.4 . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.1(9) . . ?
C16 C17 H17 118.9 . . ?
C17 C16 H16 120.9 . . ?
C17 C16 C15 118.3(10) . . ?
C15 C16 H16 120.9 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C10 H10 107.3 . . ?
C12 C10 C8 112.0(8) . . ?
C12 C10 H10 107.3 . . ?
C11 C10 C8 112.0(8) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 110.6(9) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.3(10) . . ?
C16 C15 H15 118.9 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si C31 H31A 109.5 . . ?
Si C31 H31B 109.5 . . ?
Si C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si C33 H33A 109.5 . . ?
Si C33 H33B 109.5 . . ?
Si C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C25 H25A 110.4 . . ?
N3 C25 H25B 110.4 . . ?
N3 C25 C24 106.8(12) . . ?
H25A C25 H25B 108.6 . . ?
C24 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C20 C21 N3 112.6(11) . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C20 H20A 110.1 . . ?
N2 C20 H20B 110.1 . . ?
C21 C20 N2 108.0(10) . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C23 C24 C25 102.3(11) . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
Si C32 H32A 109.5 . . ?
Si C32 H32B 109.5 . . ?
Si C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C22 H22A 110.7 . . ?
N3 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 N3 105.3(11) . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C24 C23 C22 111.9(12) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 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 N1 C9 C8 -79.0(7) . . . . ?
Yb1 N1 C9 C4 99.4(6) . . . . ?
Yb1 N1 C13 C18 -24.1(9) . . . . ?
Yb1 N1 C13 C14 157.5(5) . . . . ?
Yb1 N2 C19 C18 21.8(14) . . . . ?
Yb1 N2 C20 C21 25.2(15) . . . . ?
Yb1 N3 C25 C24 -155.6(8) . . . . ?
Yb1 N3 C21 C20 53.0(13) . . . . ?
Yb1 N3 C22 C23 145.7(10) . . . . ?
N1 C9 C8 C7 178.0(6) . . . . ?
N1 C9 C8 C10 -4.4(11) . . . . ?
N1 C9 C4 C1 1.1(10) . . . . ?
N1 C9 C4 C5 -177.6(6) . . . . ?
N1 C13 C14 C15 -172.8(8) . . . . ?
C9 N1 C13 C18 166.0(6) . . . . ?
C9 N1 C13 C14 -12.4(9) . . . . ?
C9 C8 C7 C6 -0.6(12) . . . . ?
C9 C8 C10 C12 -112.0(9) . . . . ?
C9 C8 C10 C11 123.1(9) . . . . ?
C9 C4 C1 C2 133.5(9) . . . . ?
C9 C4 C1 C3 -99.7(10) . . . . ?
C9 C4 C5 C6 -0.2(12) . . . . ?
C8 C9 C4 C1 179.5(7) . . . . ?
C8 C9 C4 C5 0.8(10) . . . . ?
C8 C7 C6 C5 1.2(13) . . . . ?
C4 C9 C8 C7 -0.4(11) . . . . ?
C4 C9 C8 C10 177.2(7) . . . . ?
C4 C5 C6 C7 -0.8(13) . . . . ?
C18 C13 C14 C15 8.7(12) . . . . ?
C18 C17 C16 C15 3.8(15) . . . . ?
C13 N1 C9 C8 92.2(8) . . . . ?
C13 N1 C9 C4 -89.4(7) . . . . ?
C13 C18 C19 N2 13.4(14) . . . . ?
C13 C18 C17 C16 3.1(12) . . . . ?
C13 C14 C15 C16 -2.2(16) . . . . ?
C1 C4 C5 C6 -178.9(8) . . . . ?
C7 C8 C10 C12 65.7(11) . . . . ?
C7 C8 C10 C11 -59.3(11) . . . . ?
C5 C4 C1 C2 -47.7(11) . . . . ?
C5 C4 C1 C3 79.1(11) . . . . ?
C19 C18 C13 N1 -13.0(11) . . . . ?
C19 C18 C13 C14 165.5(7) . . . . ?
C19 C18 C17 C16 -171.6(9) . . . . ?
C19 N2 C20 C21 -140.7(12) . . . . ?
N3 C25 C24 C23 29.7(17) . . . . ?
N3 C21 C20 N2 -53.0(16) . . . . ?
N3 C22 C23 C24 -6(2) . . . . ?
C17 C18 C13 N1 172.4(7) . . . . ?
C17 C18 C13 C14 -9.1(10) . . . . ?
C17 C18 C19 N2 -172.0(10) . . . . ?
C17 C16 C15 C14 -4.3(17) . . . . ?
C29 Si1 C26 Yb1 -60.1(7) . . . . ?
C10 C8 C7 C6 -178.3(9) . . . . ?
C27 Si1 C26 Yb1 61.1(7) . . . . ?
C31 Si C30 Yb1 98.2(7) . . . . ?
C28 Si1 C26 Yb1 179.8(6) . . . . ?
C33 Si C30 Yb1 -21.1(8) . . . . ?
C25 N3 C21 C20 172.9(11) . . . . ?
C25 N3 C22 C23 24.1(15) . . . . ?
C25 C24 C23 C22 -14(2) . . . . ?
C21 N3 C25 C24 88.6(11) . . . . ?
C21 N3 C22 C23 -92.0(15) . . . . ?
C20 N2 C19 C18 -173.1(9) . . . . ?
C32 Si C30 Yb1 -143.2(6) . . . . ?
C22 N3 C25 C24 -33.0(13) . . . . ?
C22 N3 C21 C20 -73.5(13) . . . . ?

_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 -0.165 0.170 0.469 27.4 0.0 ?
2 0.165 0.670 0.031 27.4 0.0 ?
3 0.335 0.330 0.531 27.4 0.0 ?
4 0.665 0.830 0.969 27.4 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'
####################################################################### 
# 
# 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_4aaa
_audit_block_doi                 10.5517/ccdc.csd.cc2m3cbg
_database_code_depnum_ccdc_archive 'CCDC 2416305'
loop_
_audit_author_name
_audit_author_address
guodianjun
;Anhui Normal University
China
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N4'
_chemical_formula_sum            'C19 H16 N4'
_chemical_formula_weight         300.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9173(14)
_cell_length_b                   11.7318(13)
_cell_length_c                   13.9226(18)
_cell_angle_alpha                74.158(3)
_cell_angle_beta                 75.580(4)
_cell_angle_gamma                68.158(3)
_cell_volume                     1570.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3780
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.175
_cell_measurement_theta_min      2.752
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0878 before and 0.0649 after correction. The Ratio of minimum to maximum transmission is 0.8619. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.084
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_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                2971
_reflns_number_total             7192
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.0878
_refine_ls_restrained_S_all      1.025
_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)+(0.1271P)²+0.4365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C00Y(H00Y)
2.b Aromatic/amide H refined with riding coordinates:
 N003(H003), N2(H2), N005(H005), N1(H1), C00I(H00I), C00K(H00K), C3(H3),
 C4(H4), C00N(H00N), C18(H18), C00P(H00P), C15(H15), C6(H6), C00T(H00T),
 C00U(H00U), C17(H17), C5(H5), C00X(H00X), C00Z(H00Z), C010(H010), C16(H16),
 C10(H10), C013(H013), C014(H014), C14(H14), C016(H016), C12(H12), C018(H018),
 C13(H13), C11(H11)
;
_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
N001 N 0.1479(3) 1.0329(3) 0.3781(2) 0.0510(8) Uani 1 1 d . . . . .
N4 N 0.4053(3) 0.5246(3) 0.1321(2) 0.0507(8) Uani 1 1 d . . . . .
N003 N 0.2310(3) 0.8179(3) 0.3709(2) 0.0566(9) Uani 1 1 d . . . . .
H003 H 0.258055 0.796154 0.428254 0.068 Uiso 1 1 calc R U . . .
N2 N 0.2284(3) 0.2574(3) 0.2698(3) 0.0604(9) Uani 1 1 d . . . . .
H2 H 0.211524 0.205440 0.324103 0.072 Uiso 1 1 calc R U . . .
N005 N 0.2893(3) 0.7543(3) 0.2165(2) 0.0612(9) Uani 1 1 d . . . . .
H005 H 0.354600 0.701792 0.185524 0.073 Uiso 1 1 calc R U . . .
N1 N 0.4148(3) 0.3125(3) 0.1762(3) 0.0612(9) Uani 1 1 d . . . . .
H1 H 0.500075 0.285680 0.173936 0.073 Uiso 1 1 calc R U . . .
N3 N 0.6288(4) 0.3793(3) 0.1287(3) 0.0651(9) Uani 1 1 d . . . . .
N008 N 0.2076(4) 0.8983(3) 0.5357(3) 0.0657(9) Uani 1 1 d . . . . .
C009 C 0.1816(3) 0.9404(3) 0.3303(3) 0.0485(9) Uani 1 1 d . . . . .
C00A C 0.1694(4) 0.9696(3) 0.2227(3) 0.0500(9) Uani 1 1 d . . . . .
C19 C 0.5419(4) 0.4977(3) 0.1141(3) 0.0556(10) Uani 1 1 d . . . . .
C00C C 0.2291(4) 0.8740(3) 0.1669(3) 0.0512(9) Uani 1 1 d . . . . .
C00D C 0.1589(4) 1.0128(4) 0.4790(3) 0.0536(10) Uani 1 1 d . . . . .
C1 C 0.3488(4) 0.4366(3) 0.1622(3) 0.0542(10) Uani 1 1 d . . . . .
C7 C 0.1456(4) 0.3800(3) 0.2495(3) 0.0564(10) Uani 1 1 d . . . . .
C2 C 0.2025(4) 0.4719(3) 0.1903(3) 0.0543(10) Uani 1 1 d . . . . .
C00H C 0.3186(4) 0.5930(3) 0.3687(3) 0.0571(10) Uani 1 1 d . . . . .
C00I C 0.1052(4) 1.0910(3) 0.1716(3) 0.0583(10) Uani 1 1 d . . . . .
H00I H 0.061976 1.154898 0.207894 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4363(4) 0.0910(3) 0.2298(4) 0.0628(11) Uani 1 1 d . . . . .
C00K C 0.1049(4) 1.1172(4) 0.0694(3) 0.0672(12) Uani 1 1 d . . . . .
H00K H 0.064046 1.198490 0.036603 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1164(4) 0.5964(3) 0.1663(3) 0.0631(11) Uani 1 1 d . . . . .
H3 H 0.151084 0.657631 0.124249 0.076 Uiso 1 1 calc R U . . .
C4 C -0.0186(5) 0.6280(4) 0.2046(4) 0.0735(13) Uani 1 1 d . . . . .
H4 H -0.074368 0.710349 0.189017 0.088 Uiso 1 1 calc R U . . .
C00N C 0.1170(4) 1.1191(4) 0.5222(4) 0.0694(12) Uani 1 1 d . . . . .
H00N H 0.082826 1.198502 0.483391 0.083 Uiso 1 1 calc R U . . .
C18 C 0.5915(5) 0.5985(4) 0.0824(3) 0.0674(12) Uani 1 1 d . . . . .
H18 H 0.532758 0.680103 0.070072 0.081 Uiso 1 1 calc R U . . .
C00P C 0.1656(5) 1.0221(4) 0.0155(3) 0.0753(13) Uani 1 1 d . . . . .
H00P H 0.163598 1.039159 -0.053437 0.090 Uiso 1 1 calc R U . . .
C15 C 0.7604(5) 0.3619(5) 0.1141(4) 0.0747(13) Uani 1 1 d . . . . .
H15 H 0.818960 0.280005 0.124024 0.090 Uiso 1 1 calc R U . . .
C6 C 0.0094(4) 0.4154(4) 0.2890(4) 0.0718(12) Uani 1 1 d . . . . .
H6 H -0.027435 0.355863 0.331439 0.086 Uiso 1 1 calc R U . . .
C8 C 0.3435(4) 0.2223(3) 0.1952(4) 0.0665(12) Uani 1 1 d . . . . .
H8 H 0.315289 0.226067 0.132595 0.080 Uiso 1 1 calc R U . . .
C00T C 0.2288(5) 0.9026(4) 0.0631(3) 0.0741(13) Uani 1 1 d . . . . .
H00T H 0.272077 0.839998 0.025587 0.089 Uiso 1 1 calc R U . . .
C00U C 0.1261(5) 1.1063(5) 0.6204(4) 0.0816(14) Uani 1 1 d . . . . .
H00U H 0.099264 1.176646 0.648925 0.098 Uiso 1 1 calc R U . . .
C17 C 0.7264(5) 0.5775(5) 0.0694(4) 0.0816(14) Uani 1 1 d . . . . .
H17 H 0.758930 0.644690 0.049861 0.098 Uiso 1 1 calc R U . . .
C5 C -0.0703(5) 0.5376(5) 0.2656(4) 0.0810(14) Uani 1 1 d . . . . .
H5 H -0.161293 0.559594 0.291514 0.097 Uiso 1 1 calc R U . . .
C00X C 0.2128(5) 0.8890(5) 0.6320(4) 0.0813(14) Uani 1 1 d . . . . .
H00X H 0.244085 0.809207 0.670902 0.098 Uiso 1 1 calc R U . . .
C00Y C 0.2399(5) 0.7211(4) 0.3199(3) 0.0774(14) Uani 1 1 d . . . . .
H00Y H 0.148648 0.721361 0.325033 0.093 Uiso 1 1 calc R U . . .
C00Z C 0.1755(5) 0.9885(6) 0.6773(4) 0.0859(15) Uani 1 1 d . . . . .
H00Z H 0.183107 0.977248 0.744560 0.103 Uiso 1 1 calc R U . . .
C010 C 0.4558(5) 0.5560(5) 0.3583(4) 0.0802(14) Uani 1 1 d . . . . .
H010 H 0.499250 0.613854 0.323907 0.096 Uiso 1 1 calc R U . . .
C16 C 0.8132(5) 0.4568(5) 0.0855(4) 0.0830(14) Uani 1 1 d . . . . .
H16 H 0.904988 0.440525 0.077161 0.100 Uiso 1 1 calc R U . . .
C10 C 0.4686(5) 0.0498(5) 0.3237(4) 0.0842(14) Uani 1 1 d . . . . .
H10 H 0.434208 0.104557 0.368488 0.101 Uiso 1 1 calc R U . . .
C013 C 0.4651(7) 0.3526(5) 0.4444(4) 0.0970(17) Uani 1 1 d . . . . .
H013 H 0.516458 0.270715 0.468356 0.116 Uiso 1 1 calc R U . . .
C014 C 0.2536(6) 0.5059(5) 0.4189(4) 0.0922(16) Uani 1 1 d . . . . .
H014 H 0.161085 0.528586 0.426459 0.111 Uiso 1 1 calc R U . . .
C14 C 0.4837(5) 0.0121(5) 0.1630(4) 0.0921(16) Uani 1 1 d . . . . .
H14 H 0.461194 0.038346 0.098494 0.111 Uiso 1 1 calc R U . . .
C016 C 0.5290(6) 0.4383(5) 0.3966(4) 0.0963(17) Uani 1 1 d . . . . .
H016 H 0.621307 0.415831 0.390527 0.116 Uiso 1 1 calc R U . . .
C12 C 0.5943(6) -0.1450(5) 0.2940(6) 0.105(2) Uani 1 1 d . . . . .
H12 H 0.646322 -0.226361 0.318539 0.127 Uiso 1 1 calc R U . . .
C018 C 0.3315(7) 0.3810(5) 0.4586(4) 0.0943(17) Uani 1 1 d . . . . .
H018 H 0.290904 0.320956 0.493299 0.113 Uiso 1 1 calc R U . . .
C13 C 0.5718(6) -0.1162(6) 0.1967(7) 0.115(2) Uani 1 1 d . . . . .
H13 H 0.609634 -0.173922 0.154384 0.138 Uiso 1 1 calc R U . . .
C11 C 0.5477(6) -0.0660(5) 0.3547(5) 0.1056(19) Uani 1 1 d . . . . .
H11 H 0.569563 -0.090324 0.419347 0.127 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
N001 C009 1.316(4) . ?
N001 C00D 1.388(5) . ?
N4 C19 1.375(5) . ?
N4 C1 1.315(5) . ?
N003 H003 0.8600 . ?
N003 C009 1.344(4) . ?
N003 C00Y 1.459(5) . ?
N2 H2 0.8600 . ?
N2 C7 1.380(4) . ?
N2 C8 1.423(5) . ?
N005 H005 0.8600 . ?
N005 C00C 1.375(4) . ?
N005 C00Y 1.406(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.346(4) . ?
N1 C8 1.467(5) . ?
N3 C19 1.353(5) . ?
N3 C15 1.344(5) . ?
N008 C00D 1.345(5) . ?
N008 C00X 1.329(5) . ?
C009 C00A 1.471(5) . ?
C00A C00C 1.402(5) . ?
C00A C00I 1.406(5) . ?
C19 C18 1.400(6) . ?
C00C C00T 1.392(5) . ?
C00D C00N 1.405(5) . ?
C1 C2 1.470(5) . ?
C7 C2 1.409(6) . ?
C7 C6 1.394(5) . ?
C2 C3 1.413(5) . ?
C00H C00Y 1.493(5) . ?
C00H C010 1.377(6) . ?
C00H C014 1.393(6) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.372(6) . ?
C9 C8 1.518(5) . ?
C9 C10 1.351(6) . ?
C9 C14 1.365(6) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(7) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.360(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.373(6) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.371(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.369(6) . ?
C8 H8 0.9800 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.374(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.374(7) . ?
C5 H5 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.359(6) . ?
C00Y H00Y 0.9800 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C016 1.349(6) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.330(6) . ?
C013 H013 0.9300 . ?
C013 C016 1.365(8) . ?
C013 C018 1.345(7) . ?
C014 H014 0.9300 . ?
C014 C018 1.428(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.474(8) . ?
C016 H016 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.365(9) . ?
C12 C11 1.302(8) . ?
C018 H018 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 N001 C00D 122.4(3) . . ?
C1 N4 C19 122.4(3) . . ?
C009 N003 H003 119.3 . . ?
C009 N003 C00Y 121.5(3) . . ?
C00Y N003 H003 119.3 . . ?
C7 N2 H2 122.1 . . ?
C7 N2 C8 115.8(3) . . ?
C8 N2 H2 122.1 . . ?
C00C N005 H005 121.3 . . ?
C00C N005 C00Y 117.4(3) . . ?
C00Y N005 H005 121.3 . . ?
C1 N1 H1 119.5 . . ?
C1 N1 C8 121.0(3) . . ?
C8 N1 H1 119.5 . . ?
C15 N3 C19 119.0(4) . . ?
C00X N008 C00D 118.7(4) . . ?
N001 C009 N003 125.3(4) . . ?
N001 C009 C00A 119.1(3) . . ?
N003 C009 C00A 115.5(3) . . ?
C00C C00A C009 119.0(3) . . ?
C00C C00A C00I 118.1(4) . . ?
C00I C00A C009 122.9(3) . . ?
N4 C19 C18 117.7(4) . . ?
N3 C19 N4 123.0(4) . . ?
N3 C19 C18 119.2(4) . . ?
N005 C00C C00A 118.6(3) . . ?
N005 C00C C00T 121.8(3) . . ?
C00T C00C C00A 119.6(3) . . ?
N001 C00D C00N 117.1(4) . . ?
N008 C00D N001 123.4(3) . . ?
N008 C00D C00N 119.6(4) . . ?
N4 C1 N1 125.2(4) . . ?
N4 C1 C2 119.4(3) . . ?
N1 C1 C2 115.2(4) . . ?
N2 C7 C2 118.5(4) . . ?
N2 C7 C6 121.8(4) . . ?
C6 C7 C2 119.6(4) . . ?
C7 C2 C1 118.9(3) . . ?
C7 C2 C3 118.2(4) . . ?
C3 C2 C1 122.7(4) . . ?
C010 C00H C00Y 121.2(4) . . ?
C010 C00H C014 119.0(4) . . ?
C014 C00H C00Y 119.6(5) . . ?
C00A C00I H00I 119.3 . . ?
C00K C00I C00A 121.4(4) . . ?
C00K C00I H00I 119.3 . . ?
C10 C9 C8 122.6(4) . . ?
C10 C9 C14 119.9(4) . . ?
C14 C9 C8 117.4(5) . . ?
C00I C00K H00K 120.2 . . ?
C00I C00K C00P 119.6(4) . . ?
C00P C00K H00K 120.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C00D C00N H00N 119.9 . . ?
C00U C00N C00D 120.2(5) . . ?
C00U C00N H00N 119.9 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C00K C00P H00P 119.8 . . ?
C00T C00P C00K 120.4(4) . . ?
C00T C00P H00P 119.8 . . ?
N3 C15 H15 118.0 . . ?
N3 C15 C16 124.0(5) . . ?
C16 C15 H15 118.0 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
N2 C8 N1 107.8(3) . . ?
N2 C8 C9 111.8(4) . . ?
N2 C8 H8 109.3 . . ?
N1 C8 C9 109.4(3) . . ?
N1 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
C00C C00T H00T 119.6 . . ?
C00P C00T C00C 120.8(4) . . ?
C00P C00T H00T 119.6 . . ?
C00N C00U H00U 120.3 . . ?
C00N C00U C00Z 119.4(4) . . ?
C00Z C00U H00U 120.3 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
N008 C00X H00X 117.8 . . ?
N008 C00X C00Z 124.3(5) . . ?
C00Z C00X H00X 117.8 . . ?
N003 C00Y C00H 112.5(4) . . ?
N003 C00Y H00Y 107.3 . . ?
N005 C00Y N003 108.7(4) . . ?
N005 C00Y C00H 113.3(4) . . ?
N005 C00Y H00Y 107.3 . . ?
C00H C00Y H00Y 107.3 . . ?
C00U C00Z H00Z 121.1 . . ?
C00X C00Z C00U 117.8(5) . . ?
C00X C00Z H00Z 121.1 . . ?
C00H C010 H010 119.0 . . ?
C016 C010 C00H 122.0(5) . . ?
C016 C010 H010 119.0 . . ?
C15 C16 C17 117.7(5) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(5) . . ?
C11 C10 H10 118.7 . . ?
C016 C013 H013 118.5 . . ?
C018 C013 H013 118.5 . . ?
C018 C013 C016 123.1(5) . . ?
C00H C014 H014 120.5 . . ?
C00H C014 C018 118.9(5) . . ?
C018 C014 H014 120.5 . . ?
C9 C14 H14 121.1 . . ?
C9 C14 C13 117.7(5) . . ?
C13 C14 H14 121.1 . . ?
C010 C016 C013 118.8(6) . . ?
C010 C016 H016 120.6 . . ?
C013 C016 H016 120.6 . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C11 C12 C13 124.2(6) . . ?
C013 C018 C014 118.1(5) . . ?
C013 C018 H018 120.9 . . ?
C014 C018 H018 120.9 . . ?
C14 C13 H13 122.1 . . ?
C12 C13 C14 115.8(5) . . ?
C12 C13 H13 122.1 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.2 . . ?

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
N001 C009 C00A C00C 167.6(3) . . . . ?
N001 C009 C00A C00I -9.6(6) . . . . ?
N001 C00D C00N C00U -179.4(4) . . . . ?
N4 C19 C18 C17 175.8(4) . . . . ?
N4 C1 C2 C7 -161.4(3) . . . . ?
N4 C1 C2 C3 14.2(6) . . . . ?
N003 C009 C00A C00C -10.5(5) . . . . ?
N003 C009 C00A C00I 172.2(4) . . . . ?
N2 C7 C2 C1 -6.8(5) . . . . ?
N2 C7 C2 C3 177.4(3) . . . . ?
N2 C7 C6 C5 -178.6(4) . . . . ?
N005 C00C C00T C00P 178.5(4) . . . . ?
N1 C1 C2 C7 14.5(5) . . . . ?
N1 C1 C2 C3 -169.9(4) . . . . ?
N3 C19 C18 C17 -2.0(6) . . . . ?
N3 C15 C16 C17 -1.0(8) . . . . ?
N008 C00D C00N C00U 0.3(6) . . . . ?
N008 C00X C00Z C00U 1.6(8) . . . . ?
C009 N001 C00D N008 1.7(6) . . . . ?
C009 N001 C00D C00N -178.6(4) . . . . ?
C009 N003 C00Y N005 43.8(5) . . . . ?
C009 N003 C00Y C00H 170.2(4) . . . . ?
C009 C00A C00C N005 4.2(5) . . . . ?
C009 C00A C00C C00T -174.2(4) . . . . ?
C009 C00A C00I C00K 174.7(4) . . . . ?
C00A C00C C00T C00P -3.1(7) . . . . ?
C00A C00I C00K C00P 1.8(7) . . . . ?
C19 N4 C1 N1 -1.9(6) . . . . ?
C19 N4 C1 C2 173.6(3) . . . . ?
C19 N3 C15 C16 0.4(7) . . . . ?
C19 C18 C17 C16 1.4(7) . . . . ?
C00C N005 C00Y N003 -49.5(5) . . . . ?
C00C N005 C00Y C00H -175.5(4) . . . . ?
C00C C00A C00I C00K -2.6(6) . . . . ?
C00D N001 C009 N003 -0.8(6) . . . . ?
C00D N001 C009 C00A -178.8(3) . . . . ?
C00D N008 C00X C00Z -2.0(7) . . . . ?
C00D C00N C00U C00Z -0.6(7) . . . . ?
C1 N4 C19 N3 -2.2(6) . . . . ?
C1 N4 C19 C18 -179.9(4) . . . . ?
C1 N1 C8 N2 -46.3(5) . . . . ?
C1 N1 C8 C9 -168.1(4) . . . . ?
C1 C2 C3 C4 -172.1(4) . . . . ?
C7 N2 C8 N1 53.0(5) . . . . ?
C7 N2 C8 C9 173.3(3) . . . . ?
C7 C2 C3 C4 3.5(6) . . . . ?
C7 C6 C5 C4 -1.1(7) . . . . ?
C2 C7 C6 C5 3.9(6) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C00H C010 C016 C013 1.9(8) . . . . ?
C00H C014 C018 C013 -0.9(8) . . . . ?
C00I C00A C00C N005 -178.4(4) . . . . ?
C00I C00A C00C C00T 3.2(6) . . . . ?
C00I C00K C00P C00T -1.6(7) . . . . ?
C9 C10 C11 C12 -1.6(9) . . . . ?
C9 C14 C13 C12 1.9(8) . . . . ?
C00K C00P C00T C00C 2.3(8) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C00N C00U C00Z C00X -0.2(8) . . . . ?
C18 C17 C16 C15 0.0(7) . . . . ?
C15 N3 C19 N4 -176.7(4) . . . . ?
C15 N3 C19 C18 1.1(6) . . . . ?
C6 C7 C2 C1 170.8(4) . . . . ?
C6 C7 C2 C3 -5.0(6) . . . . ?
C8 N2 C7 C2 -29.1(5) . . . . ?
C8 N2 C7 C6 153.3(4) . . . . ?
C8 N1 C1 N4 -170.8(4) . . . . ?
C8 N1 C1 C2 13.5(5) . . . . ?
C8 C9 C10 C11 178.6(5) . . . . ?
C8 C9 C14 C13 -178.9(4) . . . . ?
C00X N008 C00D N001 -179.4(4) . . . . ?
C00X N008 C00D C00N 1.0(6) . . . . ?
C00Y N003 C009 N001 167.2(4) . . . . ?
C00Y N003 C009 C00A -14.7(5) . . . . ?
C00Y N005 C00C C00A 28.0(6) . . . . ?
C00Y N005 C00C C00T -153.6(4) . . . . ?
C00Y C00H C010 C016 -175.8(4) . . . . ?
C00Y C00H C014 C018 175.3(4) . . . . ?
C010 C00H C00Y N003 -73.7(5) . . . . ?
C010 C00H C00Y N005 50.2(6) . . . . ?
C010 C00H C014 C018 0.4(7) . . . . ?
C10 C9 C8 N2 -44.6(6) . . . . ?
C10 C9 C8 N1 74.8(5) . . . . ?
C10 C9 C14 C13 -1.2(7) . . . . ?
C014 C00H C00Y N003 111.5(5) . . . . ?
C014 C00H C00Y N005 -124.6(5) . . . . ?
C014 C00H C010 C016 -1.0(7) . . . . ?
C14 C9 C8 N2 133.1(4) . . . . ?
C14 C9 C8 N1 -107.5(5) . . . . ?
C14 C9 C10 C11 1.0(8) . . . . ?
C016 C013 C018 C014 1.9(9) . . . . ?
C018 C013 C016 C010 -2.5(9) . . . . ?
C13 C12 C11 C10 2.6(10) . . . . ?
C11 C12 C13 C14 -2.7(10) . . . . ?

_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
_audit_block_doi                 10.5517/ccdc.csd.cc2m3cdj
_database_code_depnum_ccdc_archive 'CCDC 2416307'
loop_
_audit_author_name
_audit_author_address
guodianjun
;Anhui Normal University
China
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H56 N3 Si2 Y'
_chemical_formula_sum            'C33 H56 N3 Si2 Y'
_chemical_formula_weight         639.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6821(7)
_cell_length_b                   16.8434(11)
_cell_length_c                   20.6095(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3708.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    297.3
_cell_measurement_theta_max      22.062
_cell_measurement_theta_min      2.257
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1069 before and 0.0734 after correction. The Ratio of minimum to maximum transmission is 0.6634. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_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  0.0656
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43185
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.561
_diffrn_ambient_temperature      297.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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         0.795
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5484
_reflns_number_total             8503
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      0.970
_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)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C26(H26a,H26b), C20(H20a,H20b), C25(H25a,H25b), C22(H22a,
 H22b), C24(H24a,H24b), C23(H23a,H23b), C21(H21a,H21b)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C19(H19), C17(H17), C14(H14), C6(H6), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C32(H32a,H32b,H32c), C31(H31a,H31b,H31c), C10(H10a,H10b,
 H10c), C2(H2a,H2b,H2c), C29(H29a,H29b,H29c), C27(H27a,H27b,H27c), C3(H3a,H3b,
 H3c), C11(H11a,H11b,H11c), C28(H28a,H28b,H28c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.65536(4) 0.55572(2) 0.68057(2) 0.05507(13) Uani 1 1 d . . . . .
Si2 Si 0.91758(12) 0.68396(8) 0.60975(6) 0.0666(4) Uani 1 1 d . . . . .
Si1 Si 0.67178(16) 0.33240(9) 0.62659(7) 0.0879(4) Uani 1 1 d . . . . .
N1 N 0.7037(3) 0.58653(18) 0.78540(15) 0.0463(8) Uani 1 1 d . . . . .
C12 C 0.7251(3) 0.5190(2) 0.82613(19) 0.0463(9) Uani 1 1 d . . . . .
C8 C 0.6283(4) 0.4940(2) 0.86722(19) 0.0538(11) Uani 1 1 d . . . . .
C4 C 0.8382(4) 0.4775(2) 0.8239(2) 0.0583(10) Uani 1 1 d . . . . .
N2 N 0.5514(4) 0.6793(3) 0.6991(2) 0.0880(13) Uani 1 1 d . . . . .
C18 C 0.6920(4) 0.7310(3) 0.7819(2) 0.0636(12) Uani 1 1 d . . . . .
C13 C 0.7333(3) 0.6585(2) 0.8111(2) 0.0520(10) Uani 1 1 d . . . . .
C9 C 0.5043(4) 0.5370(3) 0.8704(2) 0.0675(13) Uani 1 1 d . . . . .
H9 H 0.517891 0.589075 0.850480 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6473(5) 0.4264(3) 0.9042(2) 0.0713(12) Uani 1 1 d . . . . .
H7 H 0.583800 0.408720 0.931479 0.086 Uiso 1 1 calc R U . . .
C30 C 0.8214(5) 0.5939(3) 0.6104(2) 0.0760(14) Uani 1 1 d . . . . .
H30A H 0.881113 0.550592 0.612983 0.091 Uiso 1 1 calc R U . . .
H30B H 0.785860 0.591016 0.567127 0.091 Uiso 1 1 calc R U . . .
C5 C 0.8523(5) 0.4102(3) 0.8619(2) 0.0738(13) Uani 1 1 d . . . . .
H5 H 0.926979 0.381801 0.860504 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5992(6) 0.7361(3) 0.7337(3) 0.0870(17) Uani 1 1 d . . . . .
H19 H 0.568103 0.786741 0.725518 0.104 Uiso 1 1 calc R U . . .
C17 C 0.7367(6) 0.8042(3) 0.8059(3) 0.0903(17) Uani 1 1 d . . . . .
H17 H 0.711831 0.850877 0.785471 0.108 Uiso 1 1 calc R U . . .
C14 C 0.8052(4) 0.6674(3) 0.8682(2) 0.0726(14) Uani 1 1 d . . . . .
H14 H 0.825712 0.622267 0.892023 0.087 Uiso 1 1 calc R U . . .
C26 C 0.6265(5) 0.4127(3) 0.6832(2) 0.0771(13) Uani 1 1 d . . . . .
H26A H 0.662860 0.396726 0.724257 0.093 Uiso 1 1 calc R U . . .
H26B H 0.536842 0.405993 0.688351 0.093 Uiso 1 1 calc R U . . .
C6 C 0.7572(5) 0.3851(3) 0.9015(3) 0.0830(15) Uani 1 1 d . . . . .
H6 H 0.767574 0.339745 0.926631 0.100 Uiso 1 1 calc R U . . .
C33 C 1.0058(5) 0.6963(3) 0.6876(2) 0.0840(15) Uani 1 1 d . . . . .
H33A H 0.947721 0.703269 0.722715 0.126 Uiso 1 1 calc R U . . .
H33B H 1.059235 0.741957 0.684696 0.126 Uiso 1 1 calc R U . . .
H33C H 1.055777 0.649846 0.695458 0.126 Uiso 1 1 calc R U . . .
N3 N 0.4762(4) 0.5715(3) 0.6034(2) 0.1050(17) Uani 1 1 d . . . . .
C16 C 0.8148(7) 0.8087(4) 0.8575(4) 0.107(2) Uani 1 1 d . . . . .
H16 H 0.846845 0.857366 0.870953 0.129 Uiso 1 1 calc R U . . .
C1 C 0.9469(4) 0.5050(3) 0.7817(3) 0.0797(15) Uani 1 1 d . . . . .
H1 H 0.917124 0.551056 0.757036 0.096 Uiso 1 1 calc R U . . .
C15 C 0.8457(6) 0.7397(4) 0.8899(3) 0.1007(17) Uani 1 1 d . . . . .
H15 H 0.894998 0.742378 0.927047 0.121 Uiso 1 1 calc R U . . .
C32 C 0.8184(6) 0.7741(3) 0.5973(3) 0.111(2) Uani 1 1 d . . . . .
H32A H 0.765543 0.766446 0.560163 0.167 Uiso 1 1 calc R U . . .
H32B H 0.871200 0.819439 0.590350 0.167 Uiso 1 1 calc R U . . .
H32C H 0.767474 0.782769 0.635043 0.167 Uiso 1 1 calc R U . . .
C31 C 1.0376(6) 0.6873(4) 0.5437(3) 0.110(2) Uani 1 1 d . . . . .
H31A H 1.094716 0.643698 0.548798 0.165 Uiso 1 1 calc R U . . .
H31B H 1.082872 0.736410 0.546108 0.165 Uiso 1 1 calc R U . . .
H31C H 0.996809 0.683367 0.502325 0.165 Uiso 1 1 calc R U . . .
C10 C 0.4585(6) 0.5527(4) 0.9385(3) 0.129(2) Uani 1 1 d . . . . .
H10A H 0.447530 0.503163 0.960888 0.194 Uiso 1 1 calc R U . . .
H10B H 0.379968 0.580348 0.936792 0.194 Uiso 1 1 calc R U . . .
H10C H 0.518800 0.584523 0.961214 0.194 Uiso 1 1 calc R U . . .
C2 C 1.0590(5) 0.5331(4) 0.8218(4) 0.141(3) Uani 1 1 d . . . . .
H2A H 1.030668 0.568530 0.855228 0.211 Uiso 1 1 calc R U . . .
H2B H 1.117226 0.560296 0.794171 0.211 Uiso 1 1 calc R U . . .
H2C H 1.099403 0.488090 0.841269 0.211 Uiso 1 1 calc R U . . .
C29 C 0.7995(6) 0.3631(4) 0.5686(3) 0.132(3) Uani 1 1 d . . . . .
H29A H 0.773092 0.409046 0.544683 0.197 Uiso 1 1 calc R U . . .
H29B H 0.816287 0.320375 0.538933 0.197 Uiso 1 1 calc R U . . .
H29C H 0.874100 0.375348 0.592501 0.197 Uiso 1 1 calc R U . . .
C27 C 0.5384(6) 0.3005(4) 0.5738(3) 0.119(2) Uani 1 1 d . . . . .
H27A H 0.466321 0.290057 0.600188 0.179 Uiso 1 1 calc R U . . .
H27B H 0.561305 0.253253 0.550615 0.179 Uiso 1 1 calc R U . . .
H27C H 0.519313 0.341992 0.543355 0.179 Uiso 1 1 calc R U . . .
C20 C 0.4426(8) 0.6989(6) 0.6566(4) 0.160(4) Uani 1 1 d . . . . .
H20A H 0.365291 0.682598 0.677447 0.193 Uiso 1 1 calc R U . . .
H20B H 0.438971 0.755711 0.649238 0.193 Uiso 1 1 calc R U . . .
C3 C 0.9859(6) 0.4434(4) 0.7328(3) 0.137(3) Uani 1 1 d . . . . .
H3A H 1.020441 0.398302 0.755003 0.206 Uiso 1 1 calc R U . . .
H3B H 1.047826 0.465458 0.704286 0.206 Uiso 1 1 calc R U . . .
H3C H 0.914333 0.427061 0.708004 0.206 Uiso 1 1 calc R U . . .
C25 C 0.5056(7) 0.5367(5) 0.5396(3) 0.145(3) Uani 1 1 d . . . . .
H25A H 0.557654 0.489884 0.544607 0.174 Uiso 1 1 calc R U . . .
H25B H 0.549473 0.574758 0.512620 0.174 Uiso 1 1 calc R U . . .
C11 C 0.4088(5) 0.4964(5) 0.8301(4) 0.167(4) Uani 1 1 d . . . . .
H11A H 0.444358 0.483140 0.788750 0.250 Uiso 1 1 calc R U . . .
H11B H 0.338455 0.531051 0.823961 0.250 Uiso 1 1 calc R U . . .
H11C H 0.381869 0.448827 0.851603 0.250 Uiso 1 1 calc R U . . .
C22 C 0.3623(7) 0.5261(6) 0.6218(4) 0.166(4) Uani 1 1 d . . . . .
H22A H 0.384766 0.482252 0.649922 0.199 Uiso 1 1 calc R U . . .
H22B H 0.304448 0.560287 0.644947 0.199 Uiso 1 1 calc R U . . .
C24 C 0.3806(10) 0.5149(5) 0.5096(4) 0.202(5) Uani 1 1 d . . . . .
H24A H 0.346499 0.559200 0.485297 0.242 Uiso 1 1 calc R U . . .
H24B H 0.389223 0.469668 0.480862 0.242 Uiso 1 1 calc R U . . .
C23 C 0.3035(8) 0.4962(6) 0.5628(6) 0.200(5) Uani 1 1 d . . . . .
H23A H 0.292654 0.439099 0.565791 0.239 Uiso 1 1 calc R U . . .
H23B H 0.221692 0.520257 0.557248 0.239 Uiso 1 1 calc R U . . .
C21 C 0.4576(7) 0.6568(5) 0.5943(4) 0.153(3) Uani 1 1 d . . . . .
H21A H 0.383677 0.665359 0.567858 0.184 Uiso 1 1 calc R U . . .
H21B H 0.528869 0.678643 0.571248 0.184 Uiso 1 1 calc R U . . .
C28 C 0.7246(8) 0.2401(4) 0.6685(4) 0.149(3) Uani 1 1 d . . . . .
H28A H 0.794342 0.252118 0.696198 0.224 Uiso 1 1 calc R U . . .
H28B H 0.749396 0.201400 0.636824 0.224 Uiso 1 1 calc R U . . .
H28C H 0.657136 0.219184 0.694166 0.224 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 N1 2.281(3) . ?
Y1 N2 2.390(5) . ?
Y1 C30 2.377(4) . ?
Y1 C26 2.430(4) . ?
Y1 N3 2.502(4) . ?
Si2 C30 1.833(4) . ?
Si2 C33 1.873(5) . ?
Si2 C32 1.869(6) . ?
Si2 C31 1.871(5) . ?
Si1 C26 1.850(5) . ?
Si1 C29 1.886(6) . ?
Si1 C27 1.871(6) . ?
Si1 C28 1.867(7) . ?
N1 C12 1.433(5) . ?
N1 C13 1.360(5) . ?
C12 C8 1.402(5) . ?
C12 C4 1.396(5) . ?
C8 C9 1.511(6) . ?
C8 C7 1.385(5) . ?
C4 C5 1.387(5) . ?
C4 C1 1.523(6) . ?
N2 C19 1.298(7) . ?
N2 C20 1.491(8) . ?
C18 C13 1.431(6) . ?
C18 C19 1.406(7) . ?
C18 C17 1.411(7) . ?
C13 C14 1.415(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.510(7) . ?
C9 C11 1.481(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.366(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.369(7) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.355(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C6 H6 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N3 C25 1.474(8) . ?
N3 C22 1.486(7) . ?
N3 C21 1.462(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(8) . ?
C1 H1 0.9800 . ?
C1 C2 1.531(8) . ?
C1 C3 1.505(8) . ?
C15 H15 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.476(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.516(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.458(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.407(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
N1 Y1 N2 75.86(13) . . ?
N1 Y1 C30 110.25(13) . . ?
N1 Y1 C26 103.51(14) . . ?
N1 Y1 N3 138.63(16) . . ?
N2 Y1 C26 143.24(17) . . ?
N2 Y1 N3 69.71(18) . . ?
C30 Y1 N2 102.04(17) . . ?
C30 Y1 C26 112.09(16) . . ?
C30 Y1 N3 98.93(16) . . ?
C26 Y1 N3 91.28(17) . . ?
C30 Si2 C33 111.6(2) . . ?
C30 Si2 C32 110.8(3) . . ?
C30 Si2 C31 114.4(2) . . ?
C32 Si2 C33 108.2(3) . . ?
C32 Si2 C31 105.3(3) . . ?
C31 Si2 C33 106.0(2) . . ?
C26 Si1 C29 112.9(3) . . ?
C26 Si1 C27 112.2(3) . . ?
C26 Si1 C28 113.3(3) . . ?
C27 Si1 C29 105.1(3) . . ?
C28 Si1 C29 107.7(4) . . ?
C28 Si1 C27 105.1(3) . . ?
C12 N1 Y1 114.2(2) . . ?
C13 N1 Y1 128.6(2) . . ?
C13 N1 C12 116.3(3) . . ?
C8 C12 N1 118.3(3) . . ?
C4 C12 N1 121.1(3) . . ?
C4 C12 C8 120.6(4) . . ?
C12 C8 C9 122.0(3) . . ?
C7 C8 C12 118.1(4) . . ?
C7 C8 C9 119.9(4) . . ?
C12 C4 C1 121.8(4) . . ?
C5 C4 C12 119.0(4) . . ?
C5 C4 C1 119.3(4) . . ?
C19 N2 Y1 123.1(3) . . ?
C19 N2 C20 117.8(5) . . ?
C20 N2 Y1 117.4(5) . . ?
C19 C18 C13 124.5(4) . . ?
C19 C18 C17 115.6(5) . . ?
C17 C18 C13 119.6(5) . . ?
N1 C13 C18 121.7(4) . . ?
N1 C13 C14 123.0(4) . . ?
C14 C13 C18 115.3(4) . . ?
C8 C9 H9 106.3 . . ?
C10 C9 C8 114.1(4) . . ?
C10 C9 H9 106.3 . . ?
C11 C9 C8 111.0(4) . . ?
C11 C9 H9 106.3 . . ?
C11 C9 C10 112.3(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.3 . . ?
Y1 C30 H30A 104.7 . . ?
Y1 C30 H30B 104.7 . . ?
Si2 C30 Y1 130.3(2) . . ?
Si2 C30 H30A 104.7 . . ?
Si2 C30 H30B 104.7 . . ?
H30A C30 H30B 105.7 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
N2 C19 C18 128.4(5) . . ?
N2 C19 H19 115.8 . . ?
C18 C19 H19 115.8 . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.2(5) . . ?
C16 C17 H17 118.9 . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.5(5) . . ?
C15 C14 H14 118.7 . . ?
Y1 C26 H26A 104.1 . . ?
Y1 C26 H26B 104.1 . . ?
Si1 C26 Y1 132.7(2) . . ?
Si1 C26 H26A 104.1 . . ?
Si1 C26 H26B 104.1 . . ?
H26A C26 H26B 105.5 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 N3 Y1 111.2(4) . . ?
C25 N3 C22 101.3(5) . . ?
C22 N3 Y1 114.2(3) . . ?
C21 N3 Y1 106.9(4) . . ?
C21 N3 C25 107.8(5) . . ?
C21 N3 C22 115.3(6) . . ?
C17 C16 H16 120.7 . . ?
C17 C16 C15 118.7(6) . . ?
C15 C16 H16 120.7 . . ?
C4 C1 H1 106.8 . . ?
C4 C1 C2 112.4(4) . . ?
C2 C1 H1 106.8 . . ?
C3 C1 C4 112.5(5) . . ?
C3 C1 H1 106.8 . . ?
C3 C1 C2 111.0(5) . . ?
C14 C15 C16 121.1(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C20 H20A 110.0 . . ?
N2 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 N2 108.7(6) . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C25 H25A 110.6 . . ?
N3 C25 H25B 110.6 . . ?
N3 C25 C24 105.8(7) . . ?
H25A C25 H25B 108.7 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C22 H22A 110.0 . . ?
N3 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 N3 108.6(6) . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C23 C24 C25 104.6(6) . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C22 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
C24 C23 C22 108.6(7) . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N3 C21 C20 112.0(6) . . ?
N3 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 N1 C12 C8 -100.2(3) . . . . ?
Y1 N1 C12 C4 78.1(4) . . . . ?
Y1 N1 C13 C18 25.3(5) . . . . ?
Y1 N1 C13 C14 -155.4(3) . . . . ?
Y1 N2 C19 C18 -22.4(8) . . . . ?
Y1 N2 C20 C21 -26.1(9) . . . . ?
Y1 N3 C25 C24 154.3(5) . . . . ?
Y1 N3 C22 C23 -143.1(6) . . . . ?
Y1 N3 C21 C20 -53.5(7) . . . . ?
N1 C12 C8 C9 -1.1(6) . . . . ?
N1 C12 C8 C7 176.9(4) . . . . ?
N1 C12 C4 C5 -176.9(4) . . . . ?
N1 C12 C4 C1 4.1(6) . . . . ?
N1 C13 C14 C15 172.9(5) . . . . ?
C12 N1 C13 C18 -166.2(3) . . . . ?
C12 N1 C13 C14 13.1(5) . . . . ?
C12 C8 C9 C10 -133.4(5) . . . . ?
C12 C8 C9 C11 98.6(6) . . . . ?
C12 C8 C7 C6 0.5(7) . . . . ?
C12 C4 C5 C6 -0.6(7) . . . . ?
C12 C4 C1 C2 112.7(5) . . . . ?
C12 C4 C1 C3 -121.0(5) . . . . ?
C8 C12 C4 C5 1.4(6) . . . . ?
C8 C12 C4 C1 -177.6(4) . . . . ?
C8 C7 C6 C5 0.3(8) . . . . ?
C4 C12 C8 C9 -179.4(4) . . . . ?
C4 C12 C8 C7 -1.3(6) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
N2 C20 C21 N3 53.8(9) . . . . ?
C18 C13 C14 C15 -7.8(7) . . . . ?
C18 C17 C16 C15 -3.6(9) . . . . ?
C13 N1 C12 C8 89.6(4) . . . . ?
C13 N1 C12 C4 -92.1(5) . . . . ?
C13 C18 C19 N2 -13.4(8) . . . . ?
C13 C18 C17 C16 -2.5(7) . . . . ?
C13 C14 C15 C16 2.0(9) . . . . ?
C9 C8 C7 C6 178.6(5) . . . . ?
C7 C8 C9 C10 48.6(6) . . . . ?
C7 C8 C9 C11 -79.4(6) . . . . ?
C5 C4 C1 C2 -66.3(6) . . . . ?
C5 C4 C1 C3 59.9(6) . . . . ?
C19 N2 C20 C21 139.8(7) . . . . ?
C19 C18 C13 N1 13.3(6) . . . . ?
C19 C18 C13 C14 -166.0(4) . . . . ?
C19 C18 C17 C16 172.0(5) . . . . ?
C17 C18 C13 N1 -172.8(4) . . . . ?
C17 C18 C13 C14 7.9(6) . . . . ?
C17 C18 C19 N2 172.4(5) . . . . ?
C17 C16 C15 C14 4.0(9) . . . . ?
C33 Si2 C30 Y1 60.1(4) . . . . ?
N3 C25 C24 C23 -30.9(9) . . . . ?
N3 C22 C23 C24 4.9(11) . . . . ?
C1 C4 C5 C6 178.5(5) . . . . ?
C32 Si2 C30 Y1 -60.6(4) . . . . ?
C31 Si2 C30 Y1 -179.6(3) . . . . ?
C29 Si1 C26 Y1 18.9(5) . . . . ?
C27 Si1 C26 Y1 -99.5(4) . . . . ?
C20 N2 C19 C18 172.6(5) . . . . ?
C25 N3 C22 C23 -23.5(9) . . . . ?
C25 N3 C21 C20 -173.1(6) . . . . ?
C25 C24 C23 C22 15.6(11) . . . . ?
C22 N3 C25 C24 32.5(7) . . . . ?
C22 N3 C21 C20 74.6(8) . . . . ?
C21 N3 C25 C24 -88.9(6) . . . . ?
C21 N3 C22 C23 92.5(9) . . . . ?
C28 Si1 C26 Y1 141.7(4) . . . . ?

_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 -0.170 0.174 0.531 23.6 0.0 ?
2 0.170 0.674 0.969 23.6 0.0 ?
3 0.330 0.326 0.469 23.6 0.0 ?
4 0.670 0.826 0.031 23.6 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_4akb
_audit_block_doi                 10.5517/ccdc.csd.cc2m3chm
_database_code_depnum_ccdc_archive 'CCDC 2416310'
loop_
_audit_author_name
_audit_author_address
guodianjun
;Anhui Normal University
China
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 N3'
_chemical_formula_sum            'C21 H19 N3'
_chemical_formula_weight         313.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4897(15)
_cell_length_b                   14.543(2)
_cell_length_c                   11.5681(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.772(4)
_cell_angle_gamma                90
_cell_volume                     1698.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5248
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.762
_cell_measurement_theta_min      2.801
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0888 before and 0.0789 after correction. The Ratio of minimum to maximum transmission is 0.8466. 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    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1617
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            58041
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.715
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_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                1873
_reflns_number_total             2984
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.062
_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)+(0.0811P)²+1.4190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.2017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C9(H9), C5(H5), C12(H12), C20(H20), C1(H1), C16(H16), C3(H3A),
  C11(H11), C4(H4), C10(H10), C19(H19), C17(H17), C2(H2A)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3700(3) 0.39168(19) 1.1014(2) 0.0467(7) Uani 1 1 d . . . . .
N2 N 0.3008(3) 0.3691(2) 0.8922(2) 0.0498(8) Uani 1 1 d . . . . .
H2 H 0.233344 0.404626 0.883641 0.060 Uiso 1 1 calc R U . . .
N3 N 0.3554(3) 0.23333(19) 0.8081(2) 0.0474(7) Uani 1 1 d . . . . .
H3 H 0.314926 0.191975 0.758419 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3775(3) 0.3498(2) 1.0047(3) 0.0419(8) Uani 1 1 d . . . . .
C6 C 0.2832(3) 0.4677(2) 1.0912(3) 0.0446(8) Uani 1 1 d . . . . .
C8 C 0.4659(3) 0.2701(2) 1.0125(3) 0.0430(8) Uani 1 1 d . . . . .
C13 C 0.4484(3) 0.2112(2) 0.9139(3) 0.0428(8) Uani 1 1 d . . . . .
C15 C 0.2166(4) 0.3464(2) 0.6758(3) 0.0474(9) Uani 1 1 d . . . . .
C9 C 0.5593(3) 0.2477(3) 1.1201(3) 0.0512(9) Uani 1 1 d . . . . .
H9 H 0.573177 0.287381 1.185378 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3302(4) 0.3309(2) 0.7858(3) 0.0489(9) Uani 1 1 d . . . . .
H14 H 0.409960 0.360429 0.774475 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1788(4) 0.4626(3) 1.1434(3) 0.0536(9) Uani 1 1 d . . . . .
H5 H 0.165336 0.409141 1.182698 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5212(4) 0.1297(3) 0.9254(3) 0.0546(10) Uani 1 1 d . . . . .
H12 H 0.509147 0.089888 0.860474 0.066 Uiso 1 1 calc R U . . .
C20 C 0.0883(4) 0.3242(3) 0.6730(3) 0.0580(10) Uani 1 1 d . . . . .
H20 H 0.070364 0.299129 0.740845 0.070 Uiso 1 1 calc R U . . .
C1 C 0.3036(4) 0.5492(3) 1.0372(3) 0.0575(10) Uani 1 1 d . . . . .
H1 H 0.374613 0.554440 1.003922 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0100(4) 0.3732(3) 0.4667(3) 0.0552(10) Uani 1 1 d . . . . .
C16 C 0.2407(4) 0.3811(3) 0.5736(3) 0.0550(10) Uani 1 1 d . . . . .
H16 H 0.326821 0.396273 0.573571 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1132(4) 0.6168(3) 1.0813(3) 0.0607(10) Uani 1 1 d . . . . .
H3A H 0.055346 0.666010 1.076469 0.073 Uiso 1 1 calc R U . . .
C11 C 0.6105(4) 0.1086(3) 1.0325(4) 0.0624(11) Uani 1 1 d . . . . .
H11 H 0.658022 0.053927 1.039872 0.075 Uiso 1 1 calc R U . . .
C4 C 0.0946(4) 0.5370(3) 1.1371(4) 0.0632(11) Uani 1 1 d . . . . .
H4 H 0.024269 0.532602 1.171361 0.076 Uiso 1 1 calc R U . . .
C10 C 0.6310(4) 0.1673(3) 1.1300(3) 0.0597(10) Uani 1 1 d . . . . .
H10 H 0.692834 0.152634 1.201926 0.072 Uiso 1 1 calc R U . . .
C19 C -0.0150(4) 0.3387(3) 0.5700(3) 0.0613(10) Uani 1 1 d . . . . .
H19 H -0.101451 0.325071 0.570501 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1392(4) 0.3938(3) 0.4712(3) 0.0594(10) Uani 1 1 d . . . . .
H17 H 0.158331 0.416957 0.402909 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2188(4) 0.6232(3) 1.0322(4) 0.0654(11) Uani 1 1 d . . . . .
H2A H 0.233348 0.677614 0.995488 0.079 Uiso 1 1 calc R U . . .
C21 C -0.1009(4) 0.3875(3) 0.3529(4) 0.0834(14) Uani 1 1 d . . . . .
H21A H -0.175655 0.350374 0.355803 0.125 Uiso 1 1 calc R U . . .
H21B H -0.071015 0.370192 0.284609 0.125 Uiso 1 1 calc R U . . .
H21C H -0.126381 0.451137 0.346294 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.294(4) . ?
N1 C6 1.418(4) . ?
N2 H2 0.8600 . ?
N2 C7 1.361(4) . ?
N2 C14 1.458(4) . ?
N3 H3 0.8600 . ?
N3 C13 1.380(4) . ?
N3 C14 1.454(4) . ?
C7 C8 1.472(5) . ?
C6 C5 1.389(5) . ?
C6 C1 1.383(5) . ?
C8 C13 1.398(4) . ?
C8 C9 1.397(5) . ?
C13 C12 1.396(5) . ?
C15 C14 1.505(5) . ?
C15 C20 1.376(5) . ?
C15 C16 1.371(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(5) . ?
C14 H14 0.9800 . ?
C5 H5 0.9300 . ?
C5 C4 1.386(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.369(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(5) . ?
C18 C19 1.384(5) . ?
C18 C17 1.375(5) . ?
C18 C21 1.516(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.367(5) . ?
C3 C2 1.379(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.385(5) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C2 H2A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C7 N1 C6 118.9(3) . . ?
C7 N2 H2 119.2 . . ?
C7 N2 C14 121.6(3) . . ?
C14 N2 H2 119.2 . . ?
C13 N3 H3 122.1 . . ?
C13 N3 C14 115.8(3) . . ?
C14 N3 H3 122.1 . . ?
N1 C7 N2 124.8(3) . . ?
N1 C7 C8 120.2(3) . . ?
N2 C7 C8 114.8(3) . . ?
C5 C6 N1 119.1(3) . . ?
C1 C6 N1 122.1(3) . . ?
C1 C6 C5 118.7(3) . . ?
C13 C8 C7 119.4(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 C13 119.3(3) . . ?
N3 C13 C8 119.0(3) . . ?
N3 C13 C12 121.3(3) . . ?
C12 C13 C8 119.6(3) . . ?
C20 C15 C14 122.0(3) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 C20 118.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
N2 C14 C15 110.9(3) . . ?
N2 C14 H14 109.3 . . ?
N3 C14 N2 107.0(3) . . ?
N3 C14 C15 111.1(3) . . ?
N3 C14 H14 109.3 . . ?
C15 C14 H14 109.3 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C15 C20 H20 119.5 . . ?
C15 C20 C19 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.5(4) . . ?
C2 C1 H1 119.8 . . ?
C19 C18 C21 121.3(4) . . ?
C17 C18 C19 117.5(3) . . ?
C17 C18 C21 121.2(4) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C4 C3 H3A 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C2 C3 H3A 120.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C18 C17 H17 119.0 . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17 119.0 . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2A 119.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 C13 163.3(3) . . . . ?
N1 C7 C8 C9 -11.1(5) . . . . ?
N1 C6 C5 C4 178.4(3) . . . . ?
N1 C6 C1 C2 -177.9(3) . . . . ?
N2 C7 C8 C13 -11.9(4) . . . . ?
N2 C7 C8 C9 173.7(3) . . . . ?
N3 C13 C12 C11 -178.4(3) . . . . ?
C7 N1 C6 C5 117.7(4) . . . . ?
C7 N1 C6 C1 -66.4(4) . . . . ?
C7 N2 C14 N3 47.0(4) . . . . ?
C7 N2 C14 C15 168.3(3) . . . . ?
C7 C8 C13 N3 5.1(5) . . . . ?
C7 C8 C13 C12 -172.4(3) . . . . ?
C7 C8 C9 C10 172.6(3) . . . . ?
C6 N1 C7 N2 -4.8(5) . . . . ?
C6 N1 C7 C8 -179.4(3) . . . . ?
C6 C5 C4 C3 -0.9(6) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C8 C13 C12 C11 -0.9(5) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C13 N3 C14 N2 -52.3(4) . . . . ?
C13 N3 C14 C15 -173.4(3) . . . . ?
C13 C8 C9 C10 -1.8(5) . . . . ?
C13 C12 C11 C10 -0.6(6) . . . . ?
C15 C20 C19 C18 2.0(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C9 C8 C13 N3 179.6(3) . . . . ?
C9 C8 C13 C12 2.1(5) . . . . ?
C14 N2 C7 N1 168.8(3) . . . . ?
C14 N2 C7 C8 -16.3(5) . . . . ?
C14 N3 C13 C8 29.2(4) . . . . ?
C14 N3 C13 C12 -153.3(3) . . . . ?
C14 C15 C20 C19 -179.6(3) . . . . ?
C14 C15 C16 C17 178.4(3) . . . . ?
C5 C6 C1 C2 -2.0(5) . . . . ?
C12 C11 C10 C9 1.0(6) . . . . ?
C20 C15 C14 N2 -50.0(5) . . . . ?
C20 C15 C14 N3 68.8(4) . . . . ?
C20 C15 C16 C17 0.3(5) . . . . ?
C1 C6 C5 C4 2.3(5) . . . . ?
C16 C15 C14 N2 132.0(3) . . . . ?
C16 C15 C14 N3 -109.2(4) . . . . ?
C16 C15 C20 C19 -1.6(6) . . . . ?
C4 C3 C2 C1 1.3(6) . . . . ?
C19 C18 C17 C16 -0.1(6) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C21 C18 C19 C20 178.7(4) . . . . ?
C21 C18 C17 C16 -180.0(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_7b
_audit_block_doi                 10.5517/ccdc.csd.cc2m3c8d
_database_code_depnum_ccdc_archive 'CCDC 2416303'
loop_
_audit_author_name
_audit_author_address
guodianjun
;Anhui Normal University
China
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H54 N5 O Y'
_chemical_formula_sum            'C41 H54 N5 O Y'
_chemical_formula_weight         721.80
_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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.0772(15)
_cell_length_b                   11.2927(9)
_cell_length_c                   18.0046(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.2510(10)
_cell_angle_gamma                90
_cell_volume                     3816.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.369
_cell_measurement_theta_min      2.170
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.5346.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_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  0.0475
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32728
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_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                5772
_reflns_number_total             8725
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8725
_refine_ls_number_restraints     785
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.010
_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)+(0.0533P)²+1.1789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C10 = C12A-C10 = C11-C10 = C11A-C10
 1.54 with sigma of 0.01
 C11-C12 = C12A-C11A
 2.515 with sigma of 0.02
 N3-C21A \\sim N3-C21
 with sigma of 0.02
 C21A-C20A \\sim C21-C20
 with sigma of 0.02
 N2-C20 \\sim N2-C20A
 with sigma of 0.02
 Y1-N5A \\sim Y1-N5
 with sigma of 0.02
 N5-C32 \\sim N5A-C32A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C38A \\sim C39A \\sim C40A \\sim C41A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C12 \\sim C11A \\sim C12A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N5 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim N5A \\sim
C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C20A \\sim C21A \\sim C22A \\sim C24
\\sim C25 \\sim C23A \\sim C24A \\sim C25A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C10, C11, C12, C11A, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N5, C32, C33, C34, C36, C37, N5A, C32A, C33A, C34A, C35A, C36A, C37A, Y1, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O1, C38, C39, C40, C41, C38A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N2, N3, C20, C21, C22, C23, C24, C25, C20A, C21A, C22A, C23A, C24A, C25A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Same fragment restrains
{C22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C22, C23, C24, C25}
{O1, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C38, C39, C40, C41}
6. Others
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=
 Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=FVAR(1)
 Sof(N5A)=Sof(H5AA)=Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=1-FVAR(2)
 Sof(N5)=Sof(H5A)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=FVAR(2)
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=
 Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(3)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(3)
 Sof(H10A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=1-FVAR(4)
 Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C10(H10A)
7.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C20A(H20C,H20D), C21A(H21C,H21D), C22A(H22C,H22D), C23A(H23C,
 H23D), C24A(H24C,H24D), C25A(H25C,H25D), C38A(H38C,H38D), C39A(H39C,H39D),
 C40A(H40C,H40D), C41A(H41C,H41D)
7.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C4(H4A), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), N5(H5A), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), N5A(H5AA), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C37A(H37A)
7.d Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C37), C32A(C33A,C34A,C35A,C36A,C37A)
7.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F)
;
_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 0.23810(2) 0.62732(2) 0.45974(2) 0.04401(10) Uani 1 1 d D . . . .
O1 O 0.32126(10) 0.54200(18) 0.38394(11) 0.0618(6) Uani 1 1 d D . . . .
C38 C 0.3009(7) 0.454(3) 0.325(2) 0.084(2) Uani 0.492(18) 1 d D U P A 1
H38A H 0.280189 0.492325 0.278334 0.101 Uiso 0.492(18) 1 calc R U P A 1
H38B H 0.266153 0.400024 0.339642 0.101 Uiso 0.492(18) 1 calc R U P A 1
C39 C 0.3682(5) 0.3883(14) 0.3168(9) 0.094(2) Uani 0.492(18) 1 d D U P A 1
H39A H 0.362871 0.304174 0.324933 0.113 Uiso 0.492(18) 1 calc R U P A 1
H39B H 0.378954 0.400116 0.266600 0.113 Uiso 0.492(18) 1 calc R U P A 1
C40 C 0.4247(6) 0.4376(12) 0.3738(8) 0.088(2) Uani 0.492(18) 1 d D U P A 1
H40A H 0.467675 0.449127 0.352869 0.105 Uiso 0.492(18) 1 calc R U P A 1
H40B H 0.435435 0.384276 0.416547 0.105 Uiso 0.492(18) 1 calc R U P A 1
C41 C 0.3987(5) 0.552(3) 0.398(3) 0.082(2) Uani 0.492(18) 1 d D U P A 1
H41A H 0.416775 0.566572 0.450890 0.099 Uiso 0.492(18) 1 calc R U P A 1
H41B H 0.413622 0.616883 0.368625 0.099 Uiso 0.492(18) 1 calc R U P A 1
N1 N 0.19653(10) 0.43826(18) 0.48164(11) 0.0392(5) Uani 1 1 d . . . . .
N2 N 0.15002(12) 0.5871(2) 0.34710(13) 0.0528(6) Uani 1 1 d D . . . .
N3 N 0.23303(16) 0.8013(2) 0.36443(15) 0.0721(8) Uani 1 1 d D . . . .
N4 N 0.16029(13) 0.7314(2) 0.51301(13) 0.0553(6) Uani 1 1 d . . . . .
H4 H 0.119940 0.695312 0.505309 0.066 Uiso 1 1 calc R U . . .
C1 C 0.21629(14) 0.4070(2) 0.56070(14) 0.0425(6) Uani 1 1 d . . . . .
C2 C 0.16629(15) 0.4200(2) 0.60912(14) 0.0459(6) Uani 1 1 d . . . . .
C3 C 0.18662(18) 0.3895(3) 0.68483(16) 0.0607(8) Uani 1 1 d . . . . .
H3 H 0.153947 0.397812 0.717143 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2536(2) 0.3476(3) 0.71303(18) 0.0769(11) Uani 1 1 d . . . . .
H4A H 0.265726 0.326796 0.763664 0.092 Uiso 1 1 calc R U . . .
C5 C 0.30231(19) 0.3367(3) 0.66613(19) 0.0730(10) Uani 1 1 d . . . . .
H5 H 0.348031 0.310507 0.685955 0.088 Uiso 1 1 calc R U . . .
C6 C 0.28536(15) 0.3638(3) 0.58928(16) 0.0529(7) Uani 1 1 d . . . . .
C7 C 0.09064(15) 0.4615(3) 0.58206(15) 0.0500(7) Uani 1 1 d . . . . .
H7 H 0.086685 0.486005 0.529266 0.060 Uiso 1 1 calc R U . . .
C8 C 0.07110(18) 0.5682(3) 0.62688(18) 0.0682(9) Uani 1 1 d . . . . .
H8A H 0.066662 0.543328 0.676816 0.102 Uiso 1 1 calc R U . . .
H8B H 0.026666 0.600913 0.601911 0.102 Uiso 1 1 calc R U . . .
H8C H 0.107746 0.627177 0.629969 0.102 Uiso 1 1 calc R U . . .
C9 C 0.03705(17) 0.3620(3) 0.5849(2) 0.0705(9) Uani 1 1 d . . . . .
H9A H 0.046258 0.298514 0.552509 0.106 Uiso 1 1 calc R U . . .
H9B H -0.010333 0.391517 0.568240 0.106 Uiso 1 1 calc R U . . .
H9C H 0.041507 0.333427 0.635740 0.106 Uiso 1 1 calc R U . . .
C10 C 0.33957(15) 0.3388(3) 0.5389(2) 0.0669(9) Uani 1 1 d D . . . .
H10 H 0.322153 0.370411 0.488286 0.080 Uiso 0.40(4) 1 calc R U P B 1
H10A H 0.329559 0.395226 0.496984 0.080 Uiso 0.60(4) 1 calc R U P B 2
C13 C 0.15728(13) 0.3534(2) 0.43806(14) 0.0401(6) Uani 1 1 d . . . . .
C14 C 0.14707(15) 0.2384(2) 0.46485(15) 0.0506(7) Uani 1 1 d . . . . .
H14 H 0.167087 0.220230 0.514473 0.061 Uiso 1 1 calc R U . . .
C15 C 0.10924(16) 0.1521(3) 0.42164(18) 0.0589(8) Uani 1 1 d . . . . .
H15 H 0.104440 0.077780 0.442373 0.071 Uiso 1 1 calc R U . . .
C16 C 0.07794(17) 0.1743(3) 0.34719(18) 0.0614(8) Uani 1 1 d . . . . .
H16 H 0.053016 0.115387 0.317437 0.074 Uiso 1 1 calc R U . . .
C17 C 0.08481(15) 0.2846(3) 0.31912(15) 0.0550(8) Uani 1 1 d . . . . .
H17 H 0.063287 0.300168 0.269579 0.066 Uiso 1 1 calc R U . . .
C18 C 0.12307(13) 0.3769(2) 0.36151(13) 0.0424(6) Uani 1 1 d . . . . .
C19 C 0.11942(14) 0.4890(3) 0.32460(14) 0.0491(7) Uani 1 1 d . . . . .
H19 H 0.090586 0.491451 0.277187 0.059 Uiso 1 1 calc R U . . .
C26 C 0.15445(16) 0.8333(2) 0.55395(15) 0.0483(7) Uani 1 1 d . . . . .
C27 C 0.08940(17) 0.8844(3) 0.56129(17) 0.0566(7) Uani 1 1 d . . . . .
H27 H 0.047338 0.846192 0.540315 0.068 Uiso 1 1 calc R U . . .
C28 C 0.0859(2) 0.9904(3) 0.59897(19) 0.0705(9) Uani 1 1 d . . . . .
H28 H 0.041607 1.022390 0.602232 0.085 Uiso 1 1 calc R U . . .
C29 C 0.1462(2) 1.0489(3) 0.63147(18) 0.0735(10) Uani 1 1 d . . . . .
H29 H 0.143605 1.120422 0.656471 0.088 Uiso 1 1 calc R U . . .
C30 C 0.2107(2) 0.9995(3) 0.62624(17) 0.0682(9) Uani 1 1 d . . . . .
H30 H 0.252242 1.038700 0.647941 0.082 Uiso 1 1 calc R U . . .
C31 C 0.21596(17) 0.8932(3) 0.58967(17) 0.0594(8) Uani 1 1 d . . . . .
H31 H 0.260618 0.860890 0.588652 0.071 Uiso 1 1 calc R U . . .
N5 N 0.33105(17) 0.6593(3) 0.5555(2) 0.0587(10) Uani 0.792(6) 1 d D U P C 1
H5A H 0.328241 0.601565 0.585988 0.070 Uiso 0.792(6) 1 calc R U P C 1
C11 C 0.3454(17) 0.2029(9) 0.5348(19) 0.093(6) Uani 0.40(4) 1 d D U P B 1
H11A H 0.368304 0.172905 0.582960 0.140 Uiso 0.40(4) 1 calc R U P B 1
H11B H 0.372946 0.181845 0.497081 0.140 Uiso 0.40(4) 1 calc R U P B 1
H11C H 0.298599 0.169271 0.521921 0.140 Uiso 0.40(4) 1 calc R U P B 1
C12 C 0.4143(11) 0.390(3) 0.570(3) 0.085(6) Uani 0.40(4) 1 d D U P B 1
H12A H 0.411329 0.475034 0.572454 0.127 Uiso 0.40(4) 1 calc R U P B 1
H12B H 0.446458 0.369107 0.536351 0.127 Uiso 0.40(4) 1 calc R U P B 1
H12C H 0.431584 0.358841 0.618983 0.127 Uiso 0.40(4) 1 calc R U P B 1
C20 C 0.1363(4) 0.6853(7) 0.2904(6) 0.074(2) Uani 0.756(4) 1 d D U P D 1
H20A H 0.086464 0.685240 0.266649 0.088 Uiso 0.756(4) 1 calc R U P D 1
H20B H 0.164873 0.673814 0.251567 0.088 Uiso 0.756(4) 1 calc R U P D 1
C21 C 0.1554(3) 0.8039(4) 0.3307(3) 0.0713(13) Uani 0.756(4) 1 d D U P D 1
H21A H 0.145542 0.868742 0.295009 0.086 Uiso 0.756(4) 1 calc R U P D 1
H21B H 0.127168 0.815333 0.369978 0.086 Uiso 0.756(4) 1 calc R U P D 1
C22 C 0.2763(3) 0.8076(5) 0.3053(3) 0.0823(15) Uani 0.756(4) 1 d D U P D 1
H22A H 0.249565 0.842690 0.259730 0.099 Uiso 0.756(4) 1 calc R U P D 1
H22B H 0.292259 0.729424 0.293431 0.099 Uiso 0.756(4) 1 calc R U P D 1
C23 C 0.3382(4) 0.8843(7) 0.3381(4) 0.1048(17) Uani 0.756(4) 1 d D U P D 1
H23A H 0.378172 0.835940 0.361394 0.126 Uiso 0.756(4) 1 calc R U P D 1
H23B H 0.353101 0.932302 0.299026 0.126 Uiso 0.756(4) 1 calc R U P D 1
C24 C 0.3142(4) 0.9589(5) 0.3940(4) 0.1037(17) Uani 0.756(4) 1 d D U P D 1
H24A H 0.349576 0.958905 0.439916 0.124 Uiso 0.756(4) 1 calc R U P D 1
H24B H 0.308691 1.039535 0.375362 0.124 Uiso 0.756(4) 1 calc R U P D 1
C25 C 0.2520(4) 0.9200(6) 0.4092(4) 0.0928(18) Uani 0.756(4) 1 d D U P D 1
H25A H 0.215067 0.978519 0.393797 0.111 Uiso 0.756(4) 1 calc R U P D 1
H25B H 0.255894 0.906278 0.462954 0.111 Uiso 0.756(4) 1 calc R U P D 1
C32 C 0.39050(18) 0.7232(4) 0.5911(2) 0.0588(12) Uani 0.792(6) 1 d DG U P C 1
C33 C 0.4265(3) 0.7949(5) 0.54762(16) 0.0904(15) Uani 0.792(6) 1 d G U P C 1
H33 H 0.412158 0.797363 0.495501 0.108 Uiso 0.792(6) 1 calc R U P C 1
C34 C 0.4839(3) 0.8629(4) 0.5820(4) 0.1137(18) Uani 0.792(6) 1 d G U P C 1
H34 H 0.507966 0.910941 0.552936 0.136 Uiso 0.792(6) 1 calc R U P C 1
C35 C 0.5053(2) 0.8593(5) 0.6599(4) 0.1131(19) Uani 0.792(6) 1 d G U P C 1
H35 H 0.543710 0.904791 0.682963 0.136 Uiso 0.792(6) 1 calc R U P C 1
C36 C 0.4693(3) 0.7875(5) 0.70343(18) 0.1025(16) Uani 0.792(6) 1 d G U P C 1
H36 H 0.483647 0.785062 0.755557 0.123 Uiso 0.792(6) 1 calc R U P C 1
C37 C 0.4119(2) 0.7195(4) 0.6690(2) 0.0866(14) Uani 0.792(6) 1 d G U P C 1
H37 H 0.387839 0.671484 0.698123 0.104 Uiso 0.792(6) 1 calc R U P C 1
N5A N 0.3450(7) 0.6945(14) 0.5149(11) 0.076(3) Uani 0.208(6) 1 d D U P C 2
H5AA H 0.369796 0.686604 0.479629 0.092 Uiso 0.208(6) 1 calc R U P C 2
C11A C 0.3327(10) 0.2155(11) 0.5033(15) 0.091(5) Uani 0.60(4) 1 d D U P B 2
H11D H 0.336593 0.156731 0.542394 0.137 Uiso 0.60(4) 1 calc R U P B 2
H11E H 0.369881 0.203947 0.474510 0.137 Uiso 0.60(4) 1 calc R U P B 2
H11F H 0.287195 0.208356 0.470789 0.137 Uiso 0.60(4) 1 calc R U P B 2
C12A C 0.4169(7) 0.363(2) 0.5782(19) 0.087(5) Uani 0.60(4) 1 d D U P B 2
H12D H 0.419521 0.438473 0.602617 0.130 Uiso 0.60(4) 1 calc R U P B 2
H12E H 0.447571 0.362258 0.541266 0.130 Uiso 0.60(4) 1 calc R U P B 2
H12F H 0.431771 0.302097 0.615008 0.130 Uiso 0.60(4) 1 calc R U P B 2
C20A C 0.1258(13) 0.696(3) 0.302(2) 0.078(4) Uani 0.244(4) 1 d D U P D 2
H20C H 0.102691 0.752502 0.330123 0.094 Uiso 0.244(4) 1 calc R U P D 2
H20D H 0.093975 0.677004 0.254869 0.094 Uiso 0.244(4) 1 calc R U P D 2
C21A C 0.1980(9) 0.7429(14) 0.2871(7) 0.085(3) Uani 0.244(4) 1 d D U P D 2
H21C H 0.191390 0.800933 0.246729 0.102 Uiso 0.244(4) 1 calc R U P D 2
H21D H 0.227204 0.678685 0.273877 0.102 Uiso 0.244(4) 1 calc R U P D 2
C22A C 0.3096(11) 0.8034(14) 0.3392(12) 0.091(3) Uani 0.244(4) 1 d D U P D 2
H22C H 0.348766 0.801079 0.381718 0.109 Uiso 0.244(4) 1 calc R U P D 2
H22D H 0.315043 0.741567 0.303293 0.109 Uiso 0.244(4) 1 calc R U P D 2
C23A C 0.2985(11) 0.9251(13) 0.3032(10) 0.093(3) Uani 0.244(4) 1 d D U P D 2
H23C H 0.268358 0.921056 0.253873 0.112 Uiso 0.244(4) 1 calc R U P D 2
H23D H 0.343584 0.961397 0.298379 0.112 Uiso 0.244(4) 1 calc R U P D 2
C24A C 0.2621(10) 0.9928(13) 0.3592(10) 0.092(3) Uani 0.244(4) 1 d D U P D 2
H24C H 0.296645 1.020977 0.401649 0.110 Uiso 0.244(4) 1 calc R U P D 2
H24D H 0.235345 1.059655 0.335085 0.110 Uiso 0.244(4) 1 calc R U P D 2
C25A C 0.2179(10) 0.9104(16) 0.3816(11) 0.088(3) Uani 0.244(4) 1 d D U P D 2
H25C H 0.220884 0.916222 0.435822 0.106 Uiso 0.244(4) 1 calc R U P D 2
H25D H 0.169283 0.928196 0.358109 0.106 Uiso 0.244(4) 1 calc R U P D 2
C32A C 0.3935(10) 0.7409(19) 0.5725(10) 0.072(2) Uani 0.208(6) 1 d DG U P C 2
C33A C 0.3894(8) 0.7071(14) 0.6459(13) 0.082(2) Uani 0.208(6) 1 d G U P C 2
H33A H 0.355462 0.652129 0.654525 0.098 Uiso 0.208(6) 1 calc R U P C 2
C34A C 0.4361(11) 0.7555(18) 0.7063(8) 0.094(3) Uani 0.208(6) 1 d G U P C 2
H34A H 0.433421 0.732903 0.755422 0.113 Uiso 0.208(6) 1 calc R U P C 2
C35A C 0.4869(10) 0.8377(19) 0.6934(8) 0.094(3) Uani 0.208(6) 1 d G U P C 2
H35A H 0.518118 0.870033 0.733876 0.112 Uiso 0.208(6) 1 calc R U P C 2
C36A C 0.4909(10) 0.8714(17) 0.6201(11) 0.100(3) Uani 0.208(6) 1 d G U P C 2
H36A H 0.524856 0.926389 0.611434 0.120 Uiso 0.208(6) 1 calc R U P C 2
C37A C 0.4442(12) 0.823(2) 0.5596(6) 0.089(3) Uani 0.208(6) 1 d G U P C 2
H37A H 0.446898 0.845616 0.510536 0.106 Uiso 0.208(6) 1 calc R U P C 2
C38A C 0.2999(7) 0.454(3) 0.326(2) 0.084(2) Uani 0.508(18) 1 d D U P A 2
H38C H 0.258653 0.479918 0.290123 0.101 Uiso 0.508(18) 1 calc R U P A 2
H38D H 0.288618 0.379029 0.347857 0.101 Uiso 0.508(18) 1 calc R U P A 2
C39A C 0.3647(5) 0.4410(15) 0.2880(7) 0.091(2) Uani 0.508(18) 1 d D U P A 2
H39C H 0.368600 0.360758 0.269911 0.109 Uiso 0.508(18) 1 calc R U P A 2
H39D H 0.361752 0.495155 0.245729 0.109 Uiso 0.508(18) 1 calc R U P A 2
C40A C 0.4243(5) 0.4695(12) 0.3457(8) 0.091(2) Uani 0.508(18) 1 d D U P A 2
H40C H 0.461754 0.506039 0.323659 0.110 Uiso 0.508(18) 1 calc R U P A 2
H40D H 0.443092 0.398293 0.372116 0.110 Uiso 0.508(18) 1 calc R U P A 2
C41A C 0.3987(5) 0.553(3) 0.399(2) 0.082(2) Uani 0.508(18) 1 d D U P A 2
H41C H 0.417911 0.531448 0.450571 0.098 Uiso 0.508(18) 1 calc R U P A 2
H41D H 0.412995 0.633082 0.389799 0.098 Uiso 0.508(18) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.4655(19) . ?
Y1 N1 2.335(2) . ?
Y1 N2 2.435(2) . ?
Y1 N3 2.599(3) . ?
Y1 N4 2.238(2) . ?
Y1 N5 2.271(3) . ?
Y1 N5A 2.237(11) . ?
O1 C38 1.447(10) . ?
O1 C41 1.459(11) . ?
O1 C38A 1.451(10) . ?
O1 C41A 1.459(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.517(16) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.460(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.479(17) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N1 C1 1.450(3) . ?
N1 C13 1.373(3) . ?
N2 C19 1.283(4) . ?
N2 C20 1.498(6) . ?
N2 C20A 1.508(16) . ?
N3 C21 1.498(5) . ?
N3 C22 1.460(6) . ?
N3 C25 1.573(6) . ?
N3 C21A 1.578(12) . ?
N3 C22A 1.604(18) . ?
N3 C25A 1.315(18) . ?
N4 H4 0.8600 . ?
N4 C26 1.382(3) . ?
C1 C2 1.410(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.513(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(4) . ?
C6 C10 1.518(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.533(4) . ?
C7 C9 1.526(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 C11 1.542(9) . ?
C10 C12 1.548(9) . ?
C10 C11A 1.529(7) . ?
C10 C12A 1.542(8) . ?
C13 C14 1.411(4) . ?
C13 C18 1.441(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.416(4) . ?
C18 C19 1.426(4) . ?
C19 H19 0.9300 . ?
C26 C27 1.396(4) . ?
C26 C31 1.407(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
N5 H5A 0.8600 . ?
N5 C32 1.400(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.536(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.499(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.448(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.337(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
N5A H5AA 0.8600 . ?
N5A C32A 1.365(12) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C21A 1.539(19) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.519(16) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A C24A 1.526(15) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25A 1.363(16) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9300 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9300 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.522(17) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.434(10) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.482(14) . ?
C41A H41C 0.9700 . ?
C41A H41D 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 Y1 N3 83.21(8) . . ?
N1 Y1 O1 90.43(7) . . ?
N1 Y1 N2 76.42(7) . . ?
N1 Y1 N3 145.96(8) . . ?
N2 Y1 O1 83.26(7) . . ?
N2 Y1 N3 69.64(8) . . ?
N4 Y1 O1 169.55(8) . . ?
N4 Y1 N1 97.85(8) . . ?
N4 Y1 N2 92.46(8) . . ?
N4 Y1 N3 86.37(9) . . ?
N4 Y1 N5 94.54(11) . . ?
N5 Y1 O1 89.42(11) . . ?
N5 Y1 N1 105.06(12) . . ?
N5 Y1 N2 172.56(11) . . ?
N5 Y1 N3 108.26(13) . . ?
N5A Y1 O1 75.6(5) . . ?
N5A Y1 N1 123.1(5) . . ?
N5A Y1 N2 150.8(6) . . ?
N5A Y1 N3 87.7(5) . . ?
N5A Y1 N4 104.7(4) . . ?
C38 O1 Y1 123.7(6) . . ?
C38 O1 C41 108.2(8) . . ?
C41 O1 Y1 127.3(9) . . ?
C38A O1 Y1 122.8(6) . . ?
C38A O1 C41A 109.5(7) . . ?
C41A O1 Y1 126.7(8) . . ?
O1 C38 H38A 110.4 . . ?
O1 C38 H38B 110.4 . . ?
O1 C38 C39 106.8(9) . . ?
H38A C38 H38B 108.6 . . ?
C39 C38 H38A 110.4 . . ?
C39 C38 H38B 110.4 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 C38 105.8(7) . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C39 C40 C41 107.2(10) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
O1 C41 C40 105.2(12) . . ?
O1 C41 H41A 110.7 . . ?
O1 C41 H41B 110.7 . . ?
C40 C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C1 N1 Y1 110.57(14) . . ?
C13 N1 Y1 135.12(16) . . ?
C13 N1 C1 114.3(2) . . ?
C19 N2 Y1 129.17(19) . . ?
C19 N2 C20 114.1(4) . . ?
C19 N2 C20A 117.1(14) . . ?
C20 N2 Y1 116.1(4) . . ?
C20A N2 Y1 113.5(14) . . ?
C21 N3 Y1 101.6(2) . . ?
C21 N3 C25 108.2(4) . . ?
C22 N3 Y1 124.0(3) . . ?
C22 N3 C21 110.5(4) . . ?
C22 N3 C25 102.9(3) . . ?
C25 N3 Y1 109.1(3) . . ?
C21A N3 Y1 103.1(6) . . ?
C21A N3 C22A 91.2(10) . . ?
C22A N3 Y1 105.6(6) . . ?
C25A N3 Y1 122.5(8) . . ?
C25A N3 C21A 121.5(12) . . ?
C25A N3 C22A 107.5(9) . . ?
Y1 N4 H4 109.0 . . ?
C26 N4 Y1 142.0(2) . . ?
C26 N4 H4 109.0 . . ?
C2 C1 N1 119.7(2) . . ?
C2 C1 C6 120.0(2) . . ?
C6 C1 N1 120.3(2) . . ?
C1 C2 C7 123.0(2) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C7 118.4(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C10 122.5(3) . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C10 119.2(3) . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C8 112.4(2) . . ?
C2 C7 C9 111.6(2) . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C9 C7 C8 109.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 109.5 . . ?
C6 C10 H10A 106.2 . . ?
C6 C10 C11 106.0(12) . . ?
C6 C10 C12 114(2) . . ?
C6 C10 C11A 113.7(9) . . ?
C6 C10 C12A 113.1(14) . . ?
C11 C10 H10 109.5 . . ?
C11 C10 C12 108.7(11) . . ?
C12 C10 H10 109.5 . . ?
C11A C10 H10A 106.2 . . ?
C11A C10 C12A 110.8(9) . . ?
C12A C10 H10A 106.2 . . ?
N1 C13 C14 122.8(2) . . ?
N1 C13 C18 121.8(2) . . ?
C14 C13 C18 115.5(2) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 C13 123.5(3) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 118.4 . . ?
C16 C17 C18 123.3(3) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C13 118.9(3) . . ?
C17 C18 C19 115.1(2) . . ?
C19 C18 C13 125.8(2) . . ?
N2 C19 C18 129.6(2) . . ?
N2 C19 H19 115.2 . . ?
C18 C19 H19 115.2 . . ?
N4 C26 C27 123.5(3) . . ?
N4 C26 C31 120.3(3) . . ?
C27 C26 C31 116.2(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.2(3) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 121.9(3) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
Y1 N5 H5A 103.6 . . ?
C32 N5 Y1 152.8(3) . . ?
C32 N5 H5A 103.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C20 H20A 109.9 . . ?
N2 C20 H20B 109.9 . . ?
N2 C20 C21 109.0(6) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
N3 C21 C20 107.9(4) . . ?
N3 C21 H21A 110.1 . . ?
N3 C21 H21B 110.1 . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
N3 C22 H22A 110.9 . . ?
N3 C22 H22B 110.9 . . ?
N3 C22 C23 104.4(4) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C22 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 C22 106.6(5) . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.7(5) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
N3 C25 H25A 110.1 . . ?
N3 C25 H25B 110.1 . . ?
C24 C25 N3 107.8(4) . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.5 . . ?
C33 C32 N5 118.9(3) . . ?
C33 C32 C37 120.0 . . ?
C37 C32 N5 121.0(3) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
Y1 N5A H5AA 102.4 . . ?
C32A N5A Y1 155.2(16) . . ?
C32A N5A H5AA 102.4 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N2 C20A H20C 111.8 . . ?
N2 C20A H20D 111.8 . . ?
N2 C20A C21A 100.0(14) . . ?
H20C C20A H20D 109.5 . . ?
C21A C20A H20C 111.8 . . ?
C21A C20A H20D 111.8 . . ?
N3 C21A H21C 110.9 . . ?
N3 C21A H21D 110.9 . . ?
C20A C21A N3 104.2(19) . . ?
C20A C21A H21C 110.9 . . ?
C20A C21A H21D 110.9 . . ?
H21C C21A H21D 108.9 . . ?
N3 C22A H22C 112.9 . . ?
N3 C22A H22D 112.9 . . ?
H22C C22A H22D 110.3 . . ?
C23A C22A N3 94.0(10) . . ?
C23A C22A H22C 112.9 . . ?
C23A C22A H22D 112.9 . . ?
C22A C23A H23C 111.3 . . ?
C22A C23A H23D 111.3 . . ?
C22A C23A C24A 102.5(10) . . ?
H23C C23A H23D 109.2 . . ?
C24A C23A H23C 111.3 . . ?
C24A C23A H23D 111.3 . . ?
C23A C24A H24C 111.1 . . ?
C23A C24A H24D 111.1 . . ?
H24C C24A H24D 109.0 . . ?
C25A C24A C23A 103.4(11) . . ?
C25A C24A H24C 111.1 . . ?
C25A C24A H24D 111.1 . . ?
N3 C25A C24A 113.4(11) . . ?
N3 C25A H25C 108.9 . . ?
N3 C25A H25D 108.9 . . ?
C24A C25A H25C 108.9 . . ?
C24A C25A H25D 108.9 . . ?
H25C C25A H25D 107.7 . . ?
N5A C32A C33A 118.2(18) . . ?
N5A C32A C37A 121.7(18) . . ?
C33A C32A C37A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C32A C37A H37A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
O1 C38A H38C 111.0 . . ?
O1 C38A H38D 111.0 . . ?
O1 C38A C39A 103.9(10) . . ?
H38C C38A H38D 109.0 . . ?
C39A C38A H38C 111.0 . . ?
C39A C38A H38D 111.0 . . ?
C38A C39A H39C 110.8 . . ?
C38A C39A H39D 110.8 . . ?
H39C C39A H39D 108.9 . . ?
C40A C39A C38A 104.9(10) . . ?
C40A C39A H39C 110.8 . . ?
C40A C39A H39D 110.8 . . ?
C39A C40A H40C 110.2 . . ?
C39A C40A H40D 110.2 . . ?
C39A C40A C41A 107.5(9) . . ?
H40C C40A H40D 108.5 . . ?
C41A C40A H40C 110.2 . . ?
C41A C40A H40D 110.2 . . ?
O1 C41A C40A 105.6(8) . . ?
O1 C41A H41C 110.6 . . ?
O1 C41A H41D 110.6 . . ?
C40A C41A H41C 110.6 . . ?
C40A C41A H41D 110.6 . . ?
H41C C41A H41D 108.8 . . ?

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 C38 C39 -156.2(16) . . . . ?
Y1 O1 C41 C40 144.8(14) . . . . ?
Y1 O1 C38A C39A 172.4(13) . . . . ?
Y1 O1 C41A C40A 170.3(14) . . . . ?
Y1 N1 C1 C2 98.7(2) . . . . ?
Y1 N1 C1 C6 -81.3(2) . . . . ?
Y1 N1 C13 C14 171.85(19) . . . . ?
Y1 N1 C13 C18 -8.7(4) . . . . ?
Y1 N2 C19 C18 5.9(4) . . . . ?
Y1 N2 C20 C21 -24.9(7) . . . . ?
Y1 N2 C20A C21A 57(3) . . . . ?
Y1 N3 C21 C20 -62.4(4) . . . . ?
Y1 N3 C22 C23 -97.4(5) . . . . ?
Y1 N3 C25 C24 113.1(5) . . . . ?
Y1 N3 C21A C20A 58.3(12) . . . . ?
Y1 N3 C22A C23A -166.3(11) . . . . ?
Y1 N3 C25A C24A 134.8(14) . . . . ?
Y1 N4 C26 C27 163.1(2) . . . . ?
Y1 N4 C26 C31 -15.5(5) . . . . ?
Y1 N5 C32 C33 -23.4(8) . . . . ?
Y1 N5 C32 C37 153.9(5) . . . . ?
Y1 N5A C32A C33A 35(4) . . . . ?
Y1 N5A C32A C37A -142(3) . . . . ?
O1 C38 C39 C40 3(3) . . . . ?
O1 C38A C39A C40A 29(3) . . . . ?
C38 O1 C41 C40 -25(4) . . . . ?
C38 C39 C40 C41 -18(3) . . . . ?
C39 C40 C41 O1 26(4) . . . . ?
C41 O1 C38 C39 14(4) . . . . ?
N1 C1 C2 C3 -179.9(2) . . . . ?
N1 C1 C2 C7 2.3(4) . . . . ?
N1 C1 C6 C5 179.0(3) . . . . ?
N1 C1 C6 C10 -4.9(4) . . . . ?
N1 C13 C14 C15 -178.7(3) . . . . ?
N1 C13 C18 C17 178.5(2) . . . . ?
N1 C13 C18 C19 -6.3(4) . . . . ?
N2 C20 C21 N3 61.3(6) . . . . ?
N2 C20A C21A N3 -77(2) . . . . ?
N3 C22 C23 C24 -25.3(8) . . . . ?
N3 C22A C23A C24A 40.7(17) . . . . ?
N4 C26 C27 C28 -176.0(3) . . . . ?
N4 C26 C31 C30 175.4(3) . . . . ?
C1 N1 C13 C14 -10.0(3) . . . . ?
C1 N1 C13 C18 169.4(2) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C7 C8 -125.9(3) . . . . ?
C1 C2 C7 C9 110.7(3) . . . . ?
C1 C6 C10 C11 -107.9(14) . . . . ?
C1 C6 C10 C12 132.8(16) . . . . ?
C1 C6 C10 C11A -85.6(11) . . . . ?
C1 C6 C10 C12A 146.9(11) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 C6 C10 175.1(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C2 C7 C8 56.3(4) . . . . ?
C3 C2 C7 C9 -67.1(3) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C4 C5 C6 C1 1.9(5) . . . . ?
C4 C5 C6 C10 -174.3(3) . . . . ?
C5 C6 C10 C11 68.2(14) . . . . ?
C5 C6 C10 C12 -51.1(16) . . . . ?
C5 C6 C10 C11A 90.4(12) . . . . ?
C5 C6 C10 C12A -37.1(12) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C6 C1 C2 C7 -177.7(3) . . . . ?
C7 C2 C3 C4 177.9(3) . . . . ?
C13 N1 C1 C2 -79.9(3) . . . . ?
C13 N1 C1 C6 100.1(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C13 C18 C19 N2 7.4(5) . . . . ?
C14 C13 C18 C17 -2.0(4) . . . . ?
C14 C13 C18 C19 173.2(2) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C16 C17 C18 C19 -175.0(3) . . . . ?
C17 C18 C19 N2 -177.3(3) . . . . ?
C18 C13 C14 C15 1.8(4) . . . . ?
C19 N2 C20 C21 162.9(4) . . . . ?
C19 N2 C20A C21A -127.4(16) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C27 C26 C31 C30 -3.2(4) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C26 2.2(5) . . . . ?
C31 C26 C27 C28 2.5(4) . . . . ?
N5 C32 C33 C34 177.4(4) . . . . ?
N5 C32 C37 C36 -177.3(4) . . . . ?
C20 N2 C19 C18 176.9(5) . . . . ?
C21 N3 C22 C23 141.9(5) . . . . ?
C21 N3 C25 C24 -137.2(6) . . . . ?
C22 N3 C21 C20 70.9(5) . . . . ?
C22 N3 C25 C24 -20.3(7) . . . . ?
C22 C23 C24 C25 12.6(9) . . . . ?
C23 C24 C25 N3 4.6(8) . . . . ?
C25 N3 C21 C20 -177.2(4) . . . . ?
C25 N3 C22 C23 26.7(6) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
N5A C32A C33A C34A -178(2) . . . . ?
N5A C32A C37A C36A 178(2) . . . . ?
C20A N2 C19 C18 -169.4(17) . . . . ?
C21A N3 C22A C23A 89.7(14) . . . . ?
C21A N3 C25A C24A -90.3(19) . . . . ?
C22A N3 C21A C20A 164.6(13) . . . . ?
C22A N3 C25A C24A 12(2) . . . . ?
C22A C23A C24A C25A -38(2) . . . . ?
C23A C24A C25A N3 15(2) . . . . ?
C25A N3 C21A C20A -83.9(14) . . . . ?
C25A N3 C22A C23A -34.0(17) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C32A 0.0 . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
C38A O1 C41A C40A 2(4) . . . . ?
C38A C39A C40A C41A -28(3) . . . . ?
C39A C40A C41A O1 17(4) . . . . ?
C41A O1 C38A C39A -18(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_8b
_audit_block_doi                 10.5517/ccdc.csd.cc2m3cgl
_database_code_depnum_ccdc_archive 'CCDC 2416309'
loop_
_audit_author_name
_audit_author_address
guodianjun
;Anhui Normal University
China
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H70 N5 Y'
_chemical_formula_sum            'C49 H70 N5 Y'
_chemical_formula_weight         818.01
_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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5530(13)
_cell_length_b                   15.6876(16)
_cell_length_c                   27.880(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.070(2)
_cell_angle_gamma                90
_cell_volume                     5436.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.579
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0432 after correction.
The Ratio of minimum to maximum transmission is 0.5168.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_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  0.0735
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46611
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_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                6884
_reflns_number_total             12449
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         12449
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.014
_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)+(0.0683P)²+3.8778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C35(H35), C28(H28), C1(H1), C47(H47), C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C20(H20A,H20B), C24(H24A,H24B), C23(H23A,H23B), C22(H22A,
 H22B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C19(H19), C14(H14), C31(H31), C6(H6), C7(H7), C33(H33), C17(H17),
 C15(H15), C5(H5A), C32(H32), C16(H16), C44(H44), C45(H45), C43(H43)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C3(H3A,H3B,H3C), C48(H48A,H48B,
 H48C), C37(H37A,H37B,H37C), C29(H29A,H29B,H29C), C2(H2A,H2B,H2C), C10(H10A,
 H10B,H10C), C41(H41A,H41B,H41C), C11(H11A,H11B,H11C), C49(H49A,H49B,H49C),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.32605(3) 0.36615(2) 0.34997(2) 0.04925(13) Uani 1 1 d . U . . .
N4 N 0.3673(2) 0.4073(2) 0.27902(11) 0.0560(8) Uani 1 1 d . U . . .
H4 H 0.358425 0.364586 0.259522 0.067 Uiso 1 1 calc R U . . .
N1 N 0.2097(2) 0.25489(18) 0.32642(11) 0.0504(7) Uani 1 1 d . U . . .
N5 N 0.2542(4) 0.4482(3) 0.40178(16) 0.0755(12) Uani 1 1 d . U . . .
N2 N 0.4245(3) 0.2449(2) 0.38134(12) 0.0600(8) Uani 1 1 d . U . . .
N3 N 0.5174(3) 0.4113(2) 0.38581(12) 0.0730(10) Uani 1 1 d . U . . .
C18 C 0.2820(3) 0.1369(2) 0.37704(14) 0.0593(10) Uani 1 1 d . U . . .
C12 C 0.1291(3) 0.2790(2) 0.28632(15) 0.0538(9) Uani 1 1 d . U . . .
C34 C 0.3504(3) 0.5560(3) 0.25709(14) 0.0575(10) Uani 1 1 d . U . . .
C13 C 0.1982(3) 0.1753(2) 0.34437(14) 0.0542(9) Uani 1 1 d . U . . .
C38 C 0.2224(3) 0.4635(3) 0.44710(16) 0.0646(11) Uani 1 1 d . U . . .
C8 C 0.0379(3) 0.3271(3) 0.29458(18) 0.0674(11) Uani 1 1 d . U . . .
C27 C 0.4903(3) 0.4721(3) 0.22728(14) 0.0619(10) Uani 1 1 d . U . . .
C19 C 0.3867(3) 0.1707(3) 0.39020(14) 0.0623(10) Uani 1 1 d . U . . .
H19 H 0.435622 0.134033 0.407863 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2463(4) 0.5616(3) 0.27892(18) 0.0764(13) Uani 1 1 d . U . . .
H35 H 0.254188 0.524038 0.307302 0.092 Uiso 1 1 calc R U . . .
C26 C 0.4024(3) 0.4768(2) 0.25392(13) 0.0535(9) Uani 1 1 d . U . . .
C28 C 0.5484(4) 0.3892(3) 0.21945(17) 0.0736(12) Uani 1 1 d . U . . .
H28 H 0.515327 0.344259 0.236799 0.088 Uiso 1 1 calc R U . . .
C14 C 0.1044(4) 0.1250(3) 0.33176(17) 0.0737(12) Uani 1 1 d . U . . .
H14 H 0.049171 0.146694 0.309351 0.088 Uiso 1 1 calc R U . . .
C4 C 0.1445(3) 0.2572(3) 0.23885(16) 0.0637(11) Uani 1 1 d . U . . .
C31 C 0.5261(4) 0.5469(3) 0.20798(18) 0.0808(14) Uani 1 1 d . U . . .
H31 H 0.583849 0.544156 0.190493 0.097 Uiso 1 1 calc R U . . .
C6 C -0.0190(4) 0.3316(3) 0.2083(2) 0.0947(17) Uani 1 1 d . U . . .
H6 H -0.068099 0.350089 0.182229 0.114 Uiso 1 1 calc R U . . .
C1 C 0.2381(4) 0.2033(3) 0.22811(17) 0.0796(13) Uani 1 1 d . U . . .
H1 H 0.290835 0.201228 0.257547 0.096 Uiso 1 1 calc R U . . .
C7 C -0.0341(4) 0.3518(3) 0.2542(2) 0.0910(16) Uani 1 1 d . U . . .
H7 H -0.094536 0.383231 0.258897 0.109 Uiso 1 1 calc R U . . .
C46 C 0.2180(4) 0.3954(3) 0.47929(16) 0.0718(12) Uani 1 1 d . U . . .
C33 C 0.3922(4) 0.6274(3) 0.23730(18) 0.0766(13) Uani 1 1 d . U . . .
H33 H 0.359101 0.679800 0.240259 0.092 Uiso 1 1 calc R U . . .
C17 C 0.2646(4) 0.0546(3) 0.39568(17) 0.0795(13) Uani 1 1 d . U . . .
H17 H 0.319352 0.029833 0.417128 0.095 Uiso 1 1 calc R U . . .
C39 C 0.1937(4) 0.5462(3) 0.46188(18) 0.0781(13) Uani 1 1 d . U . . .
C15 C 0.0917(4) 0.0468(3) 0.3510(2) 0.0949(16) Uani 1 1 d . U . . .
H15 H 0.027938 0.017061 0.341971 0.114 Uiso 1 1 calc R U . . .
C47 C 0.2371(4) 0.3035(3) 0.46659(18) 0.0837(14) Uani 1 1 d . U . . .
H47 H 0.254680 0.303012 0.433437 0.100 Uiso 1 1 calc R U . . .
C5 C 0.0690(4) 0.2835(3) 0.20012(18) 0.0829(14) Uani 1 1 d . U . . .
H5A H 0.077990 0.268665 0.168640 0.099 Uiso 1 1 calc R U . . .
C25 C 0.5655(4) 0.4859(4) 0.36282(17) 0.0998(17) Uani 1 1 d . U . . .
H25A H 0.545198 0.486236 0.327942 0.120 Uiso 1 1 calc R U . . .
H25B H 0.643347 0.486415 0.370329 0.120 Uiso 1 1 calc R U . . .
C30 C 0.6666(4) 0.3925(3) 0.2400(2) 0.0970(16) Uani 1 1 d . U . . .
H30A H 0.701881 0.435071 0.223088 0.145 Uiso 1 1 calc R U . . .
H30B H 0.698899 0.337922 0.236009 0.145 Uiso 1 1 calc R U . . .
H30C H 0.674042 0.406562 0.273772 0.145 Uiso 1 1 calc R U . . .
C32 C 0.4799(4) 0.6239(3) 0.2137(2) 0.0894(15) Uani 1 1 d . U . . .
H32 H 0.507610 0.673168 0.201642 0.107 Uiso 1 1 calc R U . . .
C16 C 0.1721(5) 0.0104(3) 0.3837(2) 0.0982(17) Uani 1 1 d . U . . .
H16 H 0.162800 -0.042890 0.397052 0.118 Uiso 1 1 calc R U . . .
C9 C 0.0137(4) 0.3475(3) 0.3438(2) 0.0918(15) Uani 1 1 d . U . . .
H9 H 0.076905 0.332123 0.366989 0.110 Uiso 1 1 calc R U . . .
C20 C 0.5398(4) 0.2569(3) 0.39948(19) 0.0861(14) Uani 1 1 d . U . . .
H20A H 0.579907 0.207095 0.391816 0.103 Uiso 1 1 calc R U . . .
H20B H 0.549446 0.263547 0.434412 0.103 Uiso 1 1 calc R U . . .
C36 C 0.1538(4) 0.5264(4) 0.2430(2) 0.1116(19) Uani 1 1 d . U . . .
H36A H 0.142725 0.562360 0.214845 0.167 Uiso 1 1 calc R U . . .
H36B H 0.089406 0.524901 0.257869 0.167 Uiso 1 1 calc R U . . .
H36C H 0.171163 0.469748 0.233537 0.167 Uiso 1 1 calc R U . . .
C24 C 0.5144(5) 0.5610(4) 0.3870(2) 0.1103(19) Uani 1 1 d . U . . .
H24A H 0.558564 0.611886 0.387664 0.132 Uiso 1 1 calc R U . . .
H24B H 0.442781 0.573632 0.370666 0.132 Uiso 1 1 calc R U . . .
C3 C 0.2949(5) 0.2379(4) 0.18730(19) 0.1073(18) Uani 1 1 d . U . . .
H3A H 0.360677 0.207169 0.186439 0.161 Uiso 1 1 calc R U . . .
H3B H 0.310591 0.297297 0.192831 0.161 Uiso 1 1 calc R U . . .
H3C H 0.249050 0.231148 0.156947 0.161 Uiso 1 1 calc R U . . .
C44 C 0.1670(5) 0.4919(5) 0.5395(2) 0.112(2) Uani 1 1 d . U . . .
H44 H 0.151432 0.501253 0.570713 0.135 Uiso 1 1 calc R U . . .
C45 C 0.1907(4) 0.4118(4) 0.52493(19) 0.0980(16) Uani 1 1 d . U . . .
H45 H 0.188523 0.366590 0.546368 0.118 Uiso 1 1 calc R U . . .
C48 C 0.3319(5) 0.2645(4) 0.4986(2) 0.1147(19) Uani 1 1 d . U . . .
H48A H 0.396031 0.295825 0.495024 0.172 Uiso 1 1 calc R U . . .
H48B H 0.340342 0.206237 0.489428 0.172 Uiso 1 1 calc R U . . .
H48C H 0.319530 0.266892 0.531825 0.172 Uiso 1 1 calc R U . . .
C23 C 0.5112(5) 0.5261(4) 0.4381(2) 0.1112(19) Uani 1 1 d . U . . .
H23A H 0.567616 0.551995 0.460842 0.133 Uiso 1 1 calc R U . . .
H23B H 0.442434 0.538872 0.448548 0.133 Uiso 1 1 calc R U . . .
C37 C 0.2191(5) 0.6499(3) 0.2961(2) 0.116(2) Uani 1 1 d . U . . .
H37A H 0.281266 0.674023 0.315277 0.174 Uiso 1 1 calc R U . . .
H37B H 0.161533 0.645667 0.315336 0.174 Uiso 1 1 calc R U . . .
H37C H 0.197151 0.685719 0.268580 0.174 Uiso 1 1 calc R U . . .
C29 C 0.5342(5) 0.3642(4) 0.1655(2) 0.120(2) Uani 1 1 d . U . . .
H29A H 0.458923 0.362772 0.153053 0.180 Uiso 1 1 calc R U . . .
H29B H 0.565011 0.308885 0.162144 0.180 Uiso 1 1 calc R U . . .
H29C H 0.569701 0.405287 0.147780 0.180 Uiso 1 1 calc R U . . .
C40 C 0.1902(5) 0.6223(4) 0.4294(2) 0.0956(16) Uani 1 1 d . U . . .
C22 C 0.5272(5) 0.4331(4) 0.43653(18) 0.1074(18) Uani 1 1 d . U . . .
H22A H 0.597827 0.417694 0.453018 0.129 Uiso 1 1 calc R U . . .
H22B H 0.473135 0.403629 0.451913 0.129 Uiso 1 1 calc R U . . .
C43 C 0.1666(5) 0.5577(4) 0.5079(2) 0.1043(18) Uani 1 1 d . U . . .
H43 H 0.147584 0.611818 0.517385 0.125 Uiso 1 1 calc R U . . .
C21 C 0.5817(4) 0.3347(4) 0.3766(2) 0.1027(17) Uani 1 1 d . U . . .
H21A H 0.656502 0.343793 0.389882 0.123 Uiso 1 1 calc R U . . .
H21B H 0.577915 0.325895 0.341970 0.123 Uiso 1 1 calc R U . . .
C2 C 0.2017(5) 0.1114(3) 0.2155(2) 0.116(2) Uani 1 1 d . U . . .
H2A H 0.145519 0.112012 0.188358 0.173 Uiso 1 1 calc R U . . .
H2B H 0.175403 0.085953 0.242870 0.173 Uiso 1 1 calc R U . . .
H2C H 0.261610 0.079001 0.207459 0.173 Uiso 1 1 calc R U . . .
C10 C -0.0092(5) 0.4431(4) 0.3506(3) 0.129(2) Uani 1 1 d . U . . .
H10A H 0.047533 0.476395 0.340221 0.194 Uiso 1 1 calc R U . . .
H10B H -0.012987 0.454344 0.384143 0.194 Uiso 1 1 calc R U . . .
H10C H -0.076422 0.457959 0.331576 0.194 Uiso 1 1 calc R U . . .
C41 C 0.2725(6) 0.6897(5) 0.4466(3) 0.164(3) Uani 1 1 d . U . . .
H41A H 0.270745 0.733585 0.422521 0.247 Uiso 1 1 calc R U . . .
H41B H 0.342803 0.664454 0.451909 0.247 Uiso 1 1 calc R U . . .
H41C H 0.256219 0.713980 0.476357 0.247 Uiso 1 1 calc R U . . .
C11 C -0.0824(5) 0.2940(5) 0.3561(3) 0.136(2) Uani 1 1 d . U . . .
H11A H -0.145176 0.306976 0.333402 0.204 Uiso 1 1 calc R U . . .
H11B H -0.095899 0.307388 0.388276 0.204 Uiso 1 1 calc R U . . .
H11C H -0.065863 0.234469 0.354134 0.204 Uiso 1 1 calc R U . . .
C49 C 0.1349(5) 0.2504(4) 0.4663(2) 0.126(2) Uani 1 1 d . U . . .
H49A H 0.112388 0.252288 0.497814 0.189 Uiso 1 1 calc R U . . .
H49B H 0.149055 0.192463 0.458162 0.189 Uiso 1 1 calc R U . . .
H49C H 0.078971 0.273236 0.442779 0.189 Uiso 1 1 calc R U . . .
C42 C 0.0801(6) 0.6638(5) 0.4186(3) 0.161(3) Uani 1 1 d . U . . .
H42A H 0.058381 0.684428 0.448143 0.241 Uiso 1 1 calc R U . . .
H42B H 0.028783 0.622648 0.404092 0.241 Uiso 1 1 calc R U . . .
H42C H 0.083544 0.710552 0.396632 0.241 Uiso 1 1 calc R U . . .
H5 H 0.249(3) 0.490(3) 0.3896(15) 0.056(14) Uiso 1 1 d . . . . .
H40 H 0.209(4) 0.609(3) 0.3983(19) 0.108(18) Uiso 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
Y1 N4 2.210(3) . ?
Y1 N1 2.311(3) . ?
Y1 N5 2.218(4) . ?
Y1 N2 2.367(3) . ?
Y1 N3 2.569(3) . ?
Y1 H5 2.49(4) . ?
N4 H4 0.8600 . ?
N4 C26 1.400(4) . ?
N1 C12 1.449(4) . ?
N1 C13 1.360(5) . ?
N5 C38 1.399(5) . ?
N5 H5 0.73(4) . ?
N2 C19 1.294(5) . ?
N2 C20 1.476(5) . ?
N3 C25 1.501(6) . ?
N3 C22 1.443(6) . ?
N3 C21 1.489(6) . ?
C18 C13 1.425(5) . ?
C18 C19 1.417(6) . ?
C18 C17 1.420(5) . ?
C12 C8 1.417(5) . ?
C12 C4 1.406(6) . ?
C34 C35 1.519(6) . ?
C34 C26 1.413(5) . ?
C34 C33 1.383(5) . ?
C13 C14 1.420(6) . ?
C38 C46 1.400(6) . ?
C38 C39 1.423(6) . ?
C8 C7 1.396(6) . ?
C8 C9 1.482(7) . ?
C27 C26 1.416(5) . ?
C27 C28 1.521(6) . ?
C27 C31 1.392(6) . ?
C19 H19 0.9300 . ?
C35 H35 0.9800 . ?
C35 C36 1.527(7) . ?
C35 C37 1.521(6) . ?
C28 H28 0.9800 . ?
C28 C30 1.514(6) . ?
C28 C29 1.540(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(6) . ?
C4 C1 1.512(6) . ?
C4 C5 1.395(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.358(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(8) . ?
C6 C5 1.383(7) . ?
C1 H1 0.9800 . ?
C1 C3 1.525(7) . ?
C1 C2 1.537(7) . ?
C7 H7 0.9300 . ?
C46 C47 1.513(7) . ?
C46 C45 1.387(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.361(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.353(7) . ?
C39 C40 1.494(7) . ?
C39 C43 1.385(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(7) . ?
C47 H47 0.9800 . ?
C47 C48 1.513(7) . ?
C47 C49 1.528(7) . ?
C5 H5A 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.541(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32 0.9300 . ?
C16 H16 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.544(7) . ?
C9 C11 1.547(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.506(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.533(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C45 1.367(8) . ?
C44 C43 1.356(8) . ?
C45 H45 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.474(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C40 C41 1.509(8) . ?
C40 C42 1.519(8) . ?
C40 H40 0.95(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C43 H43 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
N4 Y1 N1 100.62(11) . . ?
N4 Y1 N5 125.53(14) . . ?
N4 Y1 N2 112.93(12) . . ?
N4 Y1 N3 86.78(11) . . ?
N4 Y1 H5 108.9(9) . . ?
N1 Y1 N2 76.97(11) . . ?
N1 Y1 N3 146.93(11) . . ?
N1 Y1 H5 116.4(10) . . ?
N5 Y1 N1 108.95(13) . . ?
N5 Y1 N2 117.65(15) . . ?
N5 Y1 N3 91.72(15) . . ?
N5 Y1 H5 16.6(9) . . ?
N2 Y1 N3 70.54(12) . . ?
N2 Y1 H5 132.5(9) . . ?
N3 Y1 H5 90.7(10) . . ?
Y1 N4 H4 108.2 . . ?
C26 N4 Y1 143.6(3) . . ?
C26 N4 H4 108.2 . . ?
C12 N1 Y1 111.6(2) . . ?
C13 N1 Y1 133.2(2) . . ?
C13 N1 C12 115.1(3) . . ?
Y1 N5 H5 103(3) . . ?
C38 N5 Y1 151.9(4) . . ?
C38 N5 H5 105(3) . . ?
C19 N2 Y1 127.4(3) . . ?
C19 N2 C20 114.6(3) . . ?
C20 N2 Y1 117.4(3) . . ?
C25 N3 Y1 117.3(3) . . ?
C22 N3 Y1 113.1(3) . . ?
C22 N3 C25 104.5(4) . . ?
C22 N3 C21 112.7(4) . . ?
C21 N3 Y1 102.1(3) . . ?
C21 N3 C25 107.2(4) . . ?
C19 C18 C13 125.5(4) . . ?
C19 C18 C17 115.5(4) . . ?
C17 C18 C13 118.8(4) . . ?
C8 C12 N1 120.4(4) . . ?
C4 C12 N1 119.3(3) . . ?
C4 C12 C8 120.2(4) . . ?
C26 C34 C35 120.4(3) . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 C26 118.9(4) . . ?
N1 C13 C18 121.1(3) . . ?
N1 C13 C14 123.1(3) . . ?
C14 C13 C18 115.8(4) . . ?
N5 C38 C46 119.4(4) . . ?
N5 C38 C39 122.3(4) . . ?
C46 C38 C39 118.4(4) . . ?
C12 C8 C9 122.7(4) . . ?
C7 C8 C12 117.5(5) . . ?
C7 C8 C9 119.6(4) . . ?
C26 C27 C28 123.0(4) . . ?
C31 C27 C26 118.4(4) . . ?
C31 C27 C28 118.6(4) . . ?
N2 C19 C18 129.7(4) . . ?
N2 C19 H19 115.2 . . ?
C18 C19 H19 115.2 . . ?
C34 C35 H35 107.1 . . ?
C34 C35 C36 109.5(4) . . ?
C34 C35 C37 115.0(4) . . ?
C36 C35 H35 107.1 . . ?
C37 C35 H35 107.1 . . ?
C37 C35 C36 110.6(4) . . ?
N4 C26 C34 118.3(3) . . ?
N4 C26 C27 123.0(4) . . ?
C34 C26 C27 118.7(3) . . ?
C27 C28 H28 107.4 . . ?
C27 C28 C29 111.5(4) . . ?
C30 C28 C27 112.4(4) . . ?
C30 C28 H28 107.4 . . ?
C30 C28 C29 110.5(4) . . ?
C29 C28 H28 107.4 . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 122.9(4) . . ?
C15 C14 H14 118.5 . . ?
C12 C4 C1 122.4(4) . . ?
C5 C4 C12 119.3(4) . . ?
C5 C4 C1 118.3(4) . . ?
C27 C31 H31 118.7 . . ?
C32 C31 C27 122.6(4) . . ?
C32 C31 H31 118.7 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C4 C1 H1 107.8 . . ?
C4 C1 C3 113.9(4) . . ?
C4 C1 C2 110.8(4) . . ?
C3 C1 H1 107.8 . . ?
C3 C1 C2 108.6(4) . . ?
C2 C1 H1 107.8 . . ?
C8 C7 H7 118.8 . . ?
C6 C7 C8 122.5(5) . . ?
C6 C7 H7 118.8 . . ?
C38 C46 C47 123.7(4) . . ?
C45 C46 C38 119.0(5) . . ?
C45 C46 C47 117.3(5) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 C34 122.5(4) . . ?
C32 C33 H33 118.7 . . ?
C18 C17 H17 118.5 . . ?
C16 C17 C18 123.1(4) . . ?
C16 C17 H17 118.5 . . ?
C38 C39 C40 122.7(4) . . ?
C43 C39 C38 119.5(5) . . ?
C43 C39 C40 117.8(5) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
C46 C47 H47 107.0 . . ?
C46 C47 C48 112.6(4) . . ?
C46 C47 C49 111.1(4) . . ?
C48 C47 H47 107.0 . . ?
C48 C47 C49 111.9(5) . . ?
C49 C47 H47 107.0 . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5A 119.8 . . ?
N3 C25 H25A 111.6 . . ?
N3 C25 H25B 111.6 . . ?
N3 C25 C24 101.1(4) . . ?
H25A C25 H25B 109.4 . . ?
C24 C25 H25A 111.6 . . ?
C24 C25 H25B 111.6 . . ?
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 . . ?
C31 C32 C33 118.7(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C17 C16 C15 118.2(5) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C10 112.8(5) . . ?
C8 C9 C11 110.8(5) . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C11 109.6(5) . . ?
C11 C9 H9 107.8 . . ?
N2 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
N2 C20 C21 110.0(4) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C24 H24A 111.5 . . ?
C25 C24 H24B 111.5 . . ?
H24A C24 H24B 109.3 . . ?
C23 C24 C25 101.6(5) . . ?
C23 C24 H24A 111.5 . . ?
C23 C24 H24B 111.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(5) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 C46 122.3(6) . . ?
C44 C45 H45 118.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C22 C23 C24 107.7(5) . . ?
C22 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 . . ?
C39 C40 C41 114.0(5) . . ?
C39 C40 C42 114.3(6) . . ?
C39 C40 H40 113(3) . . ?
C41 C40 C42 109.0(6) . . ?
C41 C40 H40 101(3) . . ?
C42 C40 H40 104(3) . . ?
N3 C22 C23 105.7(5) . . ?
N3 C22 H22A 110.6 . . ?
N3 C22 H22B 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
C39 C43 H43 119.2 . . ?
C44 C43 C39 121.6(6) . . ?
C44 C43 H43 119.2 . . ?
N3 C21 C20 110.5(4) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 N4 C26 C34 -48.3(6) . . . . ?
Y1 N4 C26 C27 129.0(4) . . . . ?
Y1 N1 C12 C8 -79.8(4) . . . . ?
Y1 N1 C12 C4 97.5(3) . . . . ?
Y1 N1 C13 C18 -17.4(6) . . . . ?
Y1 N1 C13 C14 163.3(3) . . . . ?
Y1 N5 C38 C46 -12.8(9) . . . . ?
Y1 N5 C38 C39 167.3(5) . . . . ?
Y1 N2 C19 C18 11.2(6) . . . . ?
Y1 N2 C20 C21 -22.7(5) . . . . ?
Y1 N3 C25 C24 81.4(4) . . . . ?
Y1 N3 C22 C23 -93.5(5) . . . . ?
Y1 N3 C21 C20 -57.2(4) . . . . ?
N1 C12 C8 C7 176.9(4) . . . . ?
N1 C12 C8 C9 -6.6(6) . . . . ?
N1 C12 C4 C1 5.0(6) . . . . ?
N1 C12 C4 C5 -177.3(3) . . . . ?
N1 C13 C14 C15 -177.8(5) . . . . ?
N5 C38 C46 C47 -5.3(7) . . . . ?
N5 C38 C46 C45 177.3(4) . . . . ?
N5 C38 C39 C40 3.1(7) . . . . ?
N5 C38 C39 C43 -177.7(5) . . . . ?
N2 C20 C21 N3 56.4(6) . . . . ?
N3 C25 C24 C23 35.9(5) . . . . ?
C18 C13 C14 C15 3.0(7) . . . . ?
C18 C17 C16 C15 1.3(8) . . . . ?
C12 N1 C13 C18 167.6(4) . . . . ?
C12 N1 C13 C14 -11.6(5) . . . . ?
C12 C8 C7 C6 -0.3(7) . . . . ?
C12 C8 C9 C10 129.9(5) . . . . ?
C12 C8 C9 C11 -106.8(5) . . . . ?
C12 C4 C1 C3 -134.3(4) . . . . ?
C12 C4 C1 C2 102.9(5) . . . . ?
C12 C4 C5 C6 1.0(6) . . . . ?
C34 C33 C32 C31 2.1(8) . . . . ?
C13 N1 C12 C8 96.3(4) . . . . ?
C13 N1 C12 C4 -86.5(4) . . . . ?
C13 C18 C19 N2 9.6(7) . . . . ?
C13 C18 C17 C16 0.4(7) . . . . ?
C13 C14 C15 C16 -1.4(9) . . . . ?
C38 C46 C47 C48 119.2(5) . . . . ?
C38 C46 C47 C49 -114.4(5) . . . . ?
C38 C46 C45 C44 0.6(8) . . . . ?
C38 C39 C40 C41 -114.8(6) . . . . ?
C38 C39 C40 C42 118.9(6) . . . . ?
C38 C39 C43 C44 0.3(8) . . . . ?
C8 C12 C4 C1 -177.7(4) . . . . ?
C8 C12 C4 C5 -0.1(6) . . . . ?
C27 C31 C32 C33 -3.0(8) . . . . ?
C19 N2 C20 C21 165.5(4) . . . . ?
C19 C18 C13 N1 -7.0(6) . . . . ?
C19 C18 C13 C14 172.3(4) . . . . ?
C19 C18 C17 C16 -174.8(5) . . . . ?
C35 C34 C26 N4 -11.5(5) . . . . ?
C35 C34 C26 C27 171.1(4) . . . . ?
C35 C34 C33 C32 -174.2(5) . . . . ?
C26 C34 C35 C36 -74.8(5) . . . . ?
C26 C34 C35 C37 159.9(4) . . . . ?
C26 C34 C33 C32 1.9(7) . . . . ?
C26 C27 C28 C30 -120.0(5) . . . . ?
C26 C27 C28 C29 115.3(5) . . . . ?
C26 C27 C31 C32 -0.1(7) . . . . ?
C28 C27 C26 N4 5.9(6) . . . . ?
C28 C27 C26 C34 -176.9(4) . . . . ?
C28 C27 C31 C32 -179.2(5) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C4 C12 C8 C7 -0.3(6) . . . . ?
C4 C12 C8 C9 176.1(4) . . . . ?
C31 C27 C26 N4 -173.2(4) . . . . ?
C31 C27 C26 C34 4.0(6) . . . . ?
C31 C27 C28 C30 59.1(6) . . . . ?
C31 C27 C28 C29 -65.6(5) . . . . ?
C1 C4 C5 C6 178.8(4) . . . . ?
C7 C8 C9 C10 -53.8(6) . . . . ?
C7 C8 C9 C11 69.5(6) . . . . ?
C7 C6 C5 C4 -1.6(7) . . . . ?
C46 C38 C39 C40 -176.8(5) . . . . ?
C46 C38 C39 C43 2.4(7) . . . . ?
C33 C34 C35 C36 101.1(5) . . . . ?
C33 C34 C35 C37 -24.1(6) . . . . ?
C33 C34 C26 N4 172.5(4) . . . . ?
C33 C34 C26 C27 -4.9(6) . . . . ?
C17 C18 C13 N1 178.3(4) . . . . ?
C17 C18 C13 C14 -2.4(6) . . . . ?
C17 C18 C19 N2 -175.5(4) . . . . ?
C39 C38 C46 C47 174.6(4) . . . . ?
C39 C38 C46 C45 -2.9(7) . . . . ?
C47 C46 C45 C44 -177.1(5) . . . . ?
C5 C4 C1 C3 48.0(6) . . . . ?
C5 C4 C1 C2 -74.8(5) . . . . ?
C5 C6 C7 C8 1.2(8) . . . . ?
C25 N3 C22 C23 35.2(6) . . . . ?
C25 N3 C21 C20 178.9(4) . . . . ?
C25 C24 C23 C22 -15.9(6) . . . . ?
C9 C8 C7 C6 -176.8(5) . . . . ?
C20 N2 C19 C18 -178.0(4) . . . . ?
C24 C23 C22 N3 -11.3(7) . . . . ?
C45 C46 C47 C48 -63.3(6) . . . . ?
C45 C46 C47 C49 63.1(6) . . . . ?
C45 C44 C43 C39 -2.6(10) . . . . ?
C40 C39 C43 C44 179.6(6) . . . . ?
C22 N3 C25 C24 -44.8(5) . . . . ?
C22 N3 C21 C20 64.5(5) . . . . ?
C43 C39 C40 C41 66.0(7) . . . . ?
C43 C39 C40 C42 -60.4(7) . . . . ?
C43 C44 C45 C46 2.2(10) . . . . ?
C21 N3 C25 C24 -164.6(4) . . . . ?
C21 N3 C22 C23 151.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.140 0.000 0.500 685.3 67.3 ?
2 -0.065 0.500 0.000 685.3 67.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
