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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_swy-ph-ph-sc_a
_database_code_depnum_ccdc_archive 'CCDC 2346323'
loop_
_audit_author_name
_audit_author_address
BOX-Ln
;Shanghai University
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H55 N2 O4 Sc Si2'
_chemical_formula_sum            'C41 H55 N2 O4 Sc Si2'
_chemical_formula_weight         741.01
_chemical_absolute_configuration unk
_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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           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                   10.8048(16)
_cell_length_b                   12.4139(17)
_cell_length_c                   30.850(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4137.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.7317
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0929 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
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    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46196
_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         27.522
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6231
_reflns_number_total             9493
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.489
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 1948 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_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     457
_refine_ls_number_reflns         9493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1532
_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:
 C25(H25), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C24(H24A,H24B), C28(H28A,H28B), C26(H26A,H26B), C30(H30A,
 H30B), C29(H29A,H29B), C27(H27A,H27B), C31(H31A,H31B), C33(H33A,H33B),
 C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C8(H8), C11(H11), C15(H15), C16(H16), C17(H17), C9(H9),
 C18(H18), C10(H10), C6(H6), C1(H1), C3(H3), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C36(H36A,H36B,
 H36C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.23831(9) 0.43159(7) 0.37314(3) 0.0222(2) Uani 1 1 d . . . . .
Si2 Si 0.23967(17) 0.61623(12) 0.47230(5) 0.0352(4) Uani 1 1 d . . . . .
Si1 Si 0.05784(16) 0.20363(13) 0.42659(6) 0.0372(4) Uani 1 1 d . . . . .
O4 O 0.2530(4) 0.2801(2) 0.24104(11) 0.0264(8) Uani 1 1 d . . . . .
O3 O 0.4777(3) 0.5947(3) 0.27364(12) 0.0277(9) Uani 1 1 d . . . . .
O1 O 0.1126(3) 0.5696(3) 0.35496(12) 0.0307(9) Uani 1 1 d . . . . .
O2 O 0.3850(3) 0.3075(3) 0.38273(12) 0.0284(9) Uani 1 1 d . . . . .
N3 N 0.3762(4) 0.5206(3) 0.33006(14) 0.0212(9) Uani 1 1 d . . . . .
N2 N 0.2133(4) 0.3509(3) 0.30696(13) 0.0203(9) Uani 1 1 d . . . . .
C19 C 0.3576(4) 0.4419(4) 0.25729(16) 0.0214(11) Uani 1 1 d . . . . .
C25 C 0.4530(5) 0.6078(4) 0.34927(17) 0.0238(12) Uani 1 1 d . . . . .
H25 H 0.399027 0.655379 0.367366 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4083(5) 0.4392(4) 0.21236(16) 0.0229(11) Uani 1 1 d . . . . .
C2 C 0.5588(5) 0.5671(4) 0.37664(18) 0.0279(11) Uani 1 1 d . . . . .
C23 C 0.3994(4) 0.5162(4) 0.28826(17) 0.0211(11) Uani 1 1 d . . . . .
C20 C 0.2729(5) 0.3622(4) 0.27011(17) 0.0241(11) Uani 1 1 d . . . . .
C14 C 0.0007(5) 0.2738(4) 0.29404(17) 0.0246(12) Uani 1 1 d . . . . .
C7 C 0.5360(5) 0.4526(4) 0.20399(19) 0.0291(13) Uani 1 1 d . . . . .
H7 H 0.590336 0.470288 0.227137 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1366(5) 0.2524(4) 0.30312(19) 0.0259(12) Uani 1 1 d . . . . .
H22 H 0.145074 0.207822 0.329964 0.031 Uiso 1 1 calc R U . . .
C13 C -0.0438(5) 0.3720(4) 0.2796(2) 0.0344(14) Uani 1 1 d . . . . .
H13 H 0.011386 0.431152 0.276576 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1972(5) 0.1949(4) 0.26517(19) 0.0296(13) Uani 1 1 d . . . . .
H21A H 0.260229 0.142801 0.275340 0.036 Uiso 1 1 calc R U . . .
H21B H 0.134940 0.156251 0.247485 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5828(6) 0.4403(4) 0.1630(2) 0.0364(15) Uani 1 1 d . . . . .
H8 H 0.668922 0.449542 0.158102 0.044 Uiso 1 1 calc R U . . .
C38 C 0.0732(5) 0.3359(4) 0.39896(18) 0.0283(13) Uani 1 1 d . . . . .
C11 C 0.3328(5) 0.4192(4) 0.17654(18) 0.0307(13) Uani 1 1 d . . . . .
H11 H 0.245817 0.414548 0.180526 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4952(6) 0.6708(4) 0.30856(19) 0.0334(13) Uani 1 1 d . . . . .
H24A H 0.444013 0.735970 0.304159 0.040 Uiso 1 1 calc R U . . .
H24B H 0.583190 0.692341 0.310963 0.040 Uiso 1 1 calc R U . . .
C15 C -0.0840(5) 0.1890(4) 0.29780(18) 0.0298(13) Uani 1 1 d . . . . .
H15 H -0.055937 0.120672 0.307616 0.036 Uiso 1 1 calc R U . . .
C34 C 0.2906(5) 0.5022(4) 0.43858(19) 0.0310(13) Uani 1 1 d . . . . .
C28 C 0.5545(5) 0.1920(4) 0.3678(2) 0.0344(13) Uani 1 1 d . . . . .
H28A H 0.571400 0.121312 0.354165 0.041 Uiso 1 1 calc R U . . .
H28B H 0.628610 0.238365 0.364902 0.041 Uiso 1 1 calc R U . . .
C16 C -0.2067(5) 0.2023(5) 0.28761(19) 0.0333(13) Uani 1 1 d . . . . .
H16 H -0.262404 0.143502 0.290360 0.040 Uiso 1 1 calc R U . . .
C17 C -0.2493(6) 0.3003(4) 0.27347(19) 0.0362(13) Uani 1 1 d . . . . .
H17 H -0.334207 0.309690 0.266418 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5071(7) 0.4150(4) 0.1290(2) 0.0424(16) Uani 1 1 d . . . . .
H9 H 0.540996 0.403615 0.100939 0.051 Uiso 1 1 calc R U . . .
C18 C -0.1676(5) 0.3850(5) 0.2696(2) 0.0406(15) Uani 1 1 d . . . . .
H18 H -0.196661 0.453056 0.259924 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3810(7) 0.4059(4) 0.13562(19) 0.0399(16) Uani 1 1 d . . . . .
H10 H 0.327686 0.390594 0.111930 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6818(6) 0.5730(7) 0.4419(2) 0.0532(19) Uani 1 1 d . . . . .
H6 H 0.699010 0.604968 0.469254 0.064 Uiso 1 1 calc R U . . .
C1 C 0.5858(6) 0.6147(5) 0.4159(2) 0.0402(15) Uani 1 1 d . . . . .
H1 H 0.539801 0.675438 0.425417 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4420(5) 0.2449(4) 0.3479(2) 0.0317(13) Uani 1 1 d . . . . .
H26A H 0.466481 0.292502 0.323613 0.038 Uiso 1 1 calc R U . . .
H26B H 0.383715 0.189877 0.336851 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6310(5) 0.4808(5) 0.3628(2) 0.0377(15) Uani 1 1 d . . . . .
H3 H 0.615328 0.448393 0.335441 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1266(6) 0.6481(5) 0.3210(2) 0.0462(17) Uani 1 1 d . . . . .
H30A H 0.109865 0.614900 0.292387 0.055 Uiso 1 1 calc R U . . .
H30B H 0.211901 0.677244 0.320849 0.055 Uiso 1 1 calc R U . . .
C29 C 0.5173(6) 0.1794(5) 0.4144(2) 0.0401(15) Uani 1 1 d . . . . .
H29A H 0.590695 0.173045 0.433445 0.048 Uiso 1 1 calc R U . . .
H29B H 0.463800 0.115440 0.418509 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4465(6) 0.2832(5) 0.42329(19) 0.0386(14) Uani 1 1 d . . . . .
H27A H 0.385516 0.272846 0.446858 0.046 Uiso 1 1 calc R U . . .
H27B H 0.503837 0.342003 0.431534 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7494(7) 0.4880(5) 0.4283(2) 0.0527(18) Uani 1 1 d . . . . .
H5 H 0.813509 0.459896 0.446060 0.063 Uiso 1 1 calc R U . . .
C37 C 0.2325(7) 0.7483(5) 0.4417(2) 0.0491(18) Uani 1 1 d . . . . .
H37A H 0.315902 0.768589 0.432280 0.074 Uiso 1 1 calc R U . . .
H37B H 0.199142 0.804478 0.460743 0.074 Uiso 1 1 calc R U . . .
H37C H 0.178776 0.740186 0.416349 0.074 Uiso 1 1 calc R U . . .
C31 C 0.0342(7) 0.7370(6) 0.3301(2) 0.0537(19) Uani 1 1 d . . . . .
H31A H 0.072452 0.795902 0.347059 0.064 Uiso 1 1 calc R U . . .
H31B H -0.000039 0.766830 0.302876 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0840(7) 0.5892(6) 0.4967(2) 0.059(2) Uani 1 1 d . . . . .
H35A H 0.022484 0.581738 0.473548 0.089 Uiso 1 1 calc R U . . .
H35B H 0.060824 0.649190 0.515666 0.089 Uiso 1 1 calc R U . . .
H35C H 0.087296 0.522452 0.513630 0.089 Uiso 1 1 calc R U . . .
C33 C -0.0074(6) 0.5834(5) 0.3746(3) 0.0548(19) Uani 1 1 d . . . . .
H33A H 0.001010 0.591611 0.406374 0.066 Uiso 1 1 calc R U . . .
H33B H -0.060146 0.519894 0.368673 0.066 Uiso 1 1 calc R U . . .
C39 C 0.1267(7) 0.0829(5) 0.3991(2) 0.0555(19) Uani 1 1 d . . . . .
H39A H 0.079024 0.066237 0.372935 0.083 Uiso 1 1 calc R U . . .
H39B H 0.124290 0.021185 0.418880 0.083 Uiso 1 1 calc R U . . .
H39C H 0.212688 0.098357 0.391166 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7252(5) 0.4424(5) 0.3887(2) 0.0473(17) Uani 1 1 d . . . . .
H4 H 0.774084 0.383511 0.378917 0.057 Uiso 1 1 calc R U . . .
C36 C 0.3491(8) 0.6431(6) 0.5191(2) 0.059(2) Uani 1 1 d . . . . .
H36A H 0.355994 0.578205 0.537079 0.088 Uiso 1 1 calc R U . . .
H36B H 0.317012 0.702571 0.536716 0.088 Uiso 1 1 calc R U . . .
H36C H 0.430927 0.662284 0.507796 0.088 Uiso 1 1 calc R U . . .
C40 C -0.1095(7) 0.1688(7) 0.4346(3) 0.084(3) Uani 1 1 d . . . . .
H40A H -0.151181 0.227832 0.449803 0.126 Uiso 1 1 calc R U . . .
H40B H -0.116004 0.102706 0.451822 0.126 Uiso 1 1 calc R U . . .
H40C H -0.148812 0.157594 0.406312 0.126 Uiso 1 1 calc R U . . .
C41 C 0.1340(10) 0.2066(8) 0.4803(2) 0.086(3) Uani 1 1 d . . . . .
H41A H 0.223976 0.209579 0.476432 0.129 Uiso 1 1 calc R U . . .
H41B H 0.112002 0.141573 0.496535 0.129 Uiso 1 1 calc R U . . .
H41C H 0.106395 0.270394 0.496337 0.129 Uiso 1 1 calc R U . . .
C32 C -0.0634(8) 0.6809(8) 0.3557(3) 0.093(4) Uani 1 1 d . . . . .
H32A H -0.094538 0.728622 0.378986 0.112 Uiso 1 1 calc R U . . .
H32B H -0.133667 0.661048 0.336735 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.258(4) . ?
Sc1 O2 2.230(4) . ?
Sc1 N3 2.282(4) . ?
Sc1 N2 2.290(4) . ?
Sc1 C38 2.286(5) . ?
Sc1 C34 2.272(6) . ?
Si2 C34 1.841(6) . ?
Si2 C37 1.893(6) . ?
Si2 C35 1.873(7) . ?
Si2 C36 1.897(7) . ?
Si1 C38 1.858(5) . ?
Si1 C39 1.875(7) . ?
Si1 C40 1.876(8) . ?
Si1 C41 1.850(8) . ?
O4 C20 1.374(6) . ?
O4 C21 1.427(6) . ?
O3 C23 1.367(6) . ?
O3 C24 1.445(6) . ?
O1 C30 1.439(7) . ?
O1 C33 1.442(7) . ?
O2 C26 1.462(6) . ?
O2 C27 1.449(7) . ?
N3 C25 1.487(6) . ?
N3 C23 1.315(7) . ?
N2 C20 1.314(6) . ?
N2 C22 1.482(6) . ?
C19 C12 1.491(7) . ?
C19 C23 1.402(7) . ?
C19 C20 1.405(7) . ?
C25 H25 1.0000 . ?
C25 C2 1.509(7) . ?
C25 C24 1.548(8) . ?
C12 C7 1.414(7) . ?
C12 C11 1.396(7) . ?
C2 C1 1.379(8) . ?
C2 C3 1.392(8) . ?
C14 C22 1.518(7) . ?
C14 C13 1.384(7) . ?
C14 C15 1.400(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(8) . ?
C22 H22 1.0000 . ?
C22 C21 1.520(8) . ?
C13 H13 0.9500 . ?
C13 C18 1.382(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.366(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.375(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.373(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C26 1.511(8) . ?
C28 C29 1.502(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(9) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1 1.409(9) . ?
C6 C5 1.351(10) . ?
C1 H1 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.379(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.515(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C27 1.524(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C4 1.372(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.490(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.472(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C4 H4 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 N3 83.14(14) . . ?
O1 Sc1 N2 92.26(14) . . ?
O1 Sc1 C38 90.66(17) . . ?
O1 Sc1 C34 94.43(17) . . ?
O2 Sc1 O1 170.07(14) . . ?
O2 Sc1 N3 87.00(14) . . ?
O2 Sc1 N2 84.28(14) . . ?
O2 Sc1 C38 98.59(16) . . ?
O2 Sc1 C34 88.39(17) . . ?
N3 Sc1 N2 76.69(14) . . ?
N3 Sc1 C38 164.57(19) . . ?
C38 Sc1 N2 89.50(18) . . ?
C34 Sc1 N3 99.68(18) . . ?
C34 Sc1 N2 171.96(18) . . ?
C34 Sc1 C38 94.9(2) . . ?
C34 Si2 C37 113.4(3) . . ?
C34 Si2 C35 111.0(3) . . ?
C34 Si2 C36 112.3(3) . . ?
C37 Si2 C36 104.6(3) . . ?
C35 Si2 C37 108.6(3) . . ?
C35 Si2 C36 106.6(4) . . ?
C38 Si1 C39 117.6(3) . . ?
C38 Si1 C40 110.5(3) . . ?
C39 Si1 C40 104.9(4) . . ?
C41 Si1 C38 110.7(3) . . ?
C41 Si1 C39 104.2(4) . . ?
C41 Si1 C40 108.4(5) . . ?
C20 O4 C21 106.0(4) . . ?
C23 O3 C24 107.5(4) . . ?
C30 O1 Sc1 129.2(3) . . ?
C30 O1 C33 108.7(4) . . ?
C33 O1 Sc1 121.8(3) . . ?
C26 O2 Sc1 124.7(3) . . ?
C27 O2 Sc1 125.8(3) . . ?
C27 O2 C26 109.3(4) . . ?
C25 N3 Sc1 119.0(3) . . ?
C23 N3 Sc1 132.5(3) . . ?
C23 N3 C25 108.4(4) . . ?
C20 N2 Sc1 131.8(3) . . ?
C20 N2 C22 107.0(4) . . ?
C22 N2 Sc1 119.9(3) . . ?
C23 C19 C12 122.0(4) . . ?
C23 C19 C20 118.8(5) . . ?
C20 C19 C12 119.0(4) . . ?
N3 C25 H25 109.1 . . ?
N3 C25 C2 113.7(4) . . ?
N3 C25 C24 102.0(4) . . ?
C2 C25 H25 109.1 . . ?
C2 C25 C24 113.6(5) . . ?
C24 C25 H25 109.1 . . ?
C7 C12 C19 121.7(5) . . ?
C11 C12 C19 121.7(5) . . ?
C11 C12 C7 116.5(5) . . ?
C1 C2 C25 120.6(5) . . ?
C1 C2 C3 118.7(6) . . ?
C3 C2 C25 120.7(5) . . ?
O3 C23 C19 116.3(4) . . ?
N3 C23 O3 114.3(4) . . ?
N3 C23 C19 129.4(5) . . ?
O4 C20 C19 116.1(4) . . ?
N2 C20 O4 114.2(4) . . ?
N2 C20 C19 129.6(5) . . ?
C13 C14 C22 123.3(5) . . ?
C13 C14 C15 117.6(5) . . ?
C15 C14 C22 119.0(5) . . ?
C12 C7 H7 119.5 . . ?
C8 C7 C12 121.0(6) . . ?
C8 C7 H7 119.5 . . ?
N2 C22 C14 114.3(4) . . ?
N2 C22 H22 109.8 . . ?
N2 C22 C21 102.0(4) . . ?
C14 C22 H22 109.8 . . ?
C14 C22 C21 110.9(5) . . ?
C21 C22 H22 109.8 . . ?
C14 C13 H13 119.7 . . ?
C18 C13 C14 120.7(5) . . ?
C18 C13 H13 119.7 . . ?
O4 C21 C22 103.6(4) . . ?
O4 C21 H21A 111.0 . . ?
O4 C21 H21B 111.0 . . ?
C22 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 H8 119.5 . . ?
Si1 C38 Sc1 133.5(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.8(5) . . ?
C10 C11 H11 119.1 . . ?
O3 C24 C25 103.7(4) . . ?
O3 C24 H24A 111.0 . . ?
O3 C24 H24B 111.0 . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
Si2 C34 Sc1 136.4(3) . . ?
H28A C28 H28B 109.2 . . ?
C26 C28 H28A 111.2 . . ?
C26 C28 H28B 111.2 . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
C29 C28 C26 102.6(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(6) . . ?
C10 C9 H9 120.2 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C1 120.5(7) . . ?
C2 C1 C6 119.9(6) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
O2 C26 C28 105.8(5) . . ?
O2 C26 H26A 110.6 . . ?
O2 C26 H26B 110.6 . . ?
C28 C26 H26A 110.6 . . ?
C28 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
O1 C30 H30A 110.4 . . ?
O1 C30 H30B 110.4 . . ?
O1 C30 C31 106.7(5) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C28 C29 H29A 111.3 . . ?
C28 C29 H29B 111.3 . . ?
C28 C29 C27 102.6(5) . . ?
H29A C29 H29B 109.2 . . ?
C27 C29 H29A 111.3 . . ?
C27 C29 H29B 111.3 . . ?
O2 C27 C29 104.5(5) . . ?
O2 C27 H27A 110.8 . . ?
O2 C27 H27B 110.8 . . ?
C29 C27 H27A 110.8 . . ?
C29 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 C30 103.0(5) . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C33 H33A 110.2 . . ?
O1 C33 H33B 110.2 . . ?
O1 C33 C32 107.5(5) . . ?
H33A C33 H33B 108.5 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
C33 C32 C31 107.6(6) . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 O1 C30 C31 -166.4(4) . . . . ?
Sc1 O1 C33 C32 179.6(6) . . . . ?
Sc1 O2 C26 C28 167.0(3) . . . . ?
Sc1 O2 C27 C29 168.8(3) . . . . ?
Sc1 N3 C25 C2 76.4(5) . . . . ?
Sc1 N3 C25 C24 -160.9(3) . . . . ?
Sc1 N3 C23 O3 170.7(3) . . . . ?
Sc1 N3 C23 C19 -10.6(8) . . . . ?
Sc1 N2 C20 O4 163.4(3) . . . . ?
Sc1 N2 C20 C19 -12.9(8) . . . . ?
Sc1 N2 C22 C14 89.8(5) . . . . ?
Sc1 N2 C22 C21 -150.4(3) . . . . ?
O1 C30 C31 C32 -25.6(8) . . . . ?
O1 C33 C32 C31 -10.0(11) . . . . ?
N3 C25 C2 C1 -136.9(5) . . . . ?
N3 C25 C2 C3 43.1(7) . . . . ?
N3 C25 C24 O3 -19.6(5) . . . . ?
N2 C22 C21 O4 -25.9(5) . . . . ?
C19 C12 C7 C8 174.1(5) . . . . ?
C19 C12 C11 C10 -173.4(5) . . . . ?
C25 N3 C23 O3 -4.4(6) . . . . ?
C25 N3 C23 C19 174.2(5) . . . . ?
C25 C2 C1 C6 177.5(5) . . . . ?
C25 C2 C3 C4 -178.2(5) . . . . ?
C12 C19 C23 O3 8.0(7) . . . . ?
C12 C19 C23 N3 -170.6(5) . . . . ?
C12 C19 C20 O4 6.6(7) . . . . ?
C12 C19 C20 N2 -177.1(5) . . . . ?
C12 C7 C8 C9 0.1(8) . . . . ?
C12 C11 C10 C9 -1.6(8) . . . . ?
C2 C25 C24 O3 103.2(5) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C23 O3 C24 C25 18.0(5) . . . . ?
C23 N3 C25 C2 -107.7(5) . . . . ?
C23 N3 C25 C24 15.0(5) . . . . ?
C23 C19 C12 C7 40.8(7) . . . . ?
C23 C19 C12 C11 -141.8(5) . . . . ?
C23 C19 C20 O4 -168.2(4) . . . . ?
C23 C19 C20 N2 8.1(8) . . . . ?
C20 O4 C21 C22 24.7(5) . . . . ?
C20 N2 C22 C14 -101.6(5) . . . . ?
C20 N2 C22 C21 18.1(5) . . . . ?
C20 C19 C12 C7 -133.8(5) . . . . ?
C20 C19 C12 C11 43.7(7) . . . . ?
C20 C19 C23 O3 -177.4(4) . . . . ?
C20 C19 C23 N3 4.0(8) . . . . ?
C14 C22 C21 O4 96.2(5) . . . . ?
C14 C13 C18 C17 -0.4(10) . . . . ?
C14 C15 C16 C17 -0.1(9) . . . . ?
C7 C12 C11 C10 4.2(8) . . . . ?
C7 C8 C9 C10 2.7(8) . . . . ?
C22 N2 C20 O4 -3.3(6) . . . . ?
C22 N2 C20 C19 -179.6(5) . . . . ?
C22 C14 C13 C18 176.4(6) . . . . ?
C22 C14 C15 C16 -176.3(5) . . . . ?
C13 C14 C22 N2 15.8(8) . . . . ?
C13 C14 C22 C21 -98.8(6) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C21 O4 C20 N2 -14.4(6) . . . . ?
C21 O4 C20 C19 162.5(4) . . . . ?
C8 C9 C10 C11 -2.0(8) . . . . ?
C11 C12 C7 C8 -3.5(7) . . . . ?
C24 O3 C23 N3 -9.3(6) . . . . ?
C24 O3 C23 C19 171.8(4) . . . . ?
C24 C25 C2 C1 107.0(6) . . . . ?
C24 C25 C2 C3 -73.0(6) . . . . ?
C15 C14 C22 N2 -168.2(5) . . . . ?
C15 C14 C22 C21 77.2(6) . . . . ?
C15 C14 C13 C18 0.3(9) . . . . ?
C15 C16 C17 C18 0.0(9) . . . . ?
C28 C29 C27 O2 34.2(6) . . . . ?
C16 C17 C18 C13 0.2(9) . . . . ?
C6 C5 C4 C3 -1.2(10) . . . . ?
C1 C2 C3 C4 1.8(8) . . . . ?
C1 C6 C5 C4 0.5(10) . . . . ?
C26 O2 C27 C29 -16.4(6) . . . . ?
C26 C28 C29 C27 -38.4(6) . . . . ?
C3 C2 C1 C6 -2.5(8) . . . . ?
C30 O1 C33 C32 -6.6(9) . . . . ?
C30 C31 C32 C33 21.5(10) . . . . ?
C29 C28 C26 O2 29.1(6) . . . . ?
C27 O2 C26 C28 -7.8(6) . . . . ?
C5 C6 C1 C2 1.4(10) . . . . ?
C37 Si2 C34 Sc1 -50.1(5) . . . . ?
C35 Si2 C34 Sc1 72.4(5) . . . . ?
C33 O1 C30 C31 20.4(7) . . . . ?
C39 Si1 C38 Sc1 -54.7(5) . . . . ?
C36 Si2 C34 Sc1 -168.4(4) . . . . ?
C40 Si1 C38 Sc1 -175.1(5) . . . . ?
C41 Si1 C38 Sc1 64.8(5) . . . . ?

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

data_ph-box-lu-20230711
_database_code_depnum_ccdc_archive 'CCDC 2346325'
loop_
_audit_author_name
_audit_author_address
BOX-Ln
;Shanghai University
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ph-Box-Lu
_chemical_formula_moiety         'C29 H49 Lu N2 O3 Si2'
_chemical_formula_sum            'C29 H52 Lu N2 O3 Si2'
_chemical_formula_weight         707.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3467(4)
_cell_length_b                   11.7319(4)
_cell_length_c                   14.9386(5)
_cell_angle_alpha                92.6780(10)
_cell_angle_beta                 100.7490(10)
_cell_angle_gamma                112.1510(10)
_cell_volume                     1636.33(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    3.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5446
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47958
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7298
_reflns_number_total             7444
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+0.4621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0524
_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 Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C14(H14A,H14B), C22(H22A,H22B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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 0.51996(2) 0.80453(2) 0.73923(2) 0.01702(4) Uani 1 1 d . . . . .
Si1 Si 0.31936(6) 0.59905(5) 0.88644(4) 0.02465(10) Uani 1 1 d . . . . .
Si2 Si 0.84629(6) 1.09590(5) 0.83095(4) 0.02710(11) Uani 1 1 d . . . . .
O1 O 0.58611(16) 0.45801(13) 0.69148(10) 0.0262(3) Uani 1 1 d . . . . .
O2 O 0.20614(15) 0.51922(12) 0.51336(10) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.41479(17) 0.95026(14) 0.75618(11) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.60956(17) 0.65695(15) 0.71633(11) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.36195(15) 0.69672(13) 0.60354(10) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.1233(2) 0.16601(19) 0.60160(16) 0.0339(4) Uani 1 1 d . . . . .
H1 H 0.041336 0.121475 0.624700 0.041 Uiso 1 1 calc R . . . .
C2 C 0.1921(2) 0.29315(18) 0.62483(14) 0.0278(4) Uani 1 1 d . . . . .
H2 H 0.156948 0.335289 0.663746 0.033 Uiso 1 1 calc R . . . .
C3 C 0.31256(19) 0.36019(15) 0.59178(12) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.3611(2) 0.29639(18) 0.53418(13) 0.0270(4) Uani 1 1 d . . . . .
H4 H 0.442635 0.340676 0.510673 0.032 Uiso 1 1 calc R . . . .
C5 C 0.2917(2) 0.16901(19) 0.51073(15) 0.0313(4) Uani 1 1 d . . . . .
H5 H 0.325649 0.126674 0.471091 0.038 Uiso 1 1 calc R . . . .
C6 C 0.1731(2) 0.10315(18) 0.54483(16) 0.0331(5) Uani 1 1 d . . . . .
H6 H 0.126263 0.015665 0.529431 0.040 Uiso 1 1 calc R . . . .
C7 C 0.38857(19) 0.49712(15) 0.61954(12) 0.0198(3) Uani 1 1 d . . . . .
C8 C 0.52707(19) 0.54311(16) 0.67644(12) 0.0194(3) Uani 1 1 d . . . . .
C9 C 0.7160(2) 0.51850(18) 0.76043(14) 0.0293(4) Uani 1 1 d . . . . .
H9A H 0.793043 0.494644 0.746687 0.035 Uiso 1 1 calc R . . . .
H9B H 0.700772 0.497063 0.822014 0.035 Uiso 1 1 calc R . . . .
C10 C 0.75312(19) 0.65691(17) 0.75562(13) 0.0230(3) Uani 1 1 d . . . . .
C11 C 0.8188(2) 0.7315(2) 0.85039(14) 0.0314(4) Uani 1 1 d . . . . .
H11A H 0.831121 0.817960 0.846370 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.912176 0.728097 0.873735 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.755607 0.696487 0.892196 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.8510(2) 0.7033(2) 0.68887(15) 0.0321(4) Uani 1 1 d . . . . .
H12A H 0.810340 0.647805 0.630692 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.945737 0.704566 0.715307 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.859912 0.787318 0.677747 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.32517(18) 0.57553(16) 0.58312(12) 0.0191(3) Uani 1 1 d . . . . .
C14 C 0.1875(2) 0.61731(18) 0.46573(14) 0.0309(4) Uani 1 1 d . . . . .
H14A H 0.084630 0.599793 0.443834 0.037 Uiso 1 1 calc R . . . .
H14B H 0.233354 0.628219 0.412453 0.037 Uiso 1 1 calc R . . . .
C15 C 0.26017(19) 0.73242(16) 0.53736(12) 0.0211(3) Uani 1 1 d . . . . .
C16 C 0.3407(2) 0.84655(19) 0.49542(14) 0.0316(4) Uani 1 1 d . . . . .
H16A H 0.395076 0.916228 0.544211 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.272413 0.867904 0.452028 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.406611 0.829088 0.463006 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.1500(2) 0.7522(2) 0.58389(15) 0.0303(4) Uani 1 1 d . . . . .
H17A H 0.095280 0.675092 0.606107 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.084892 0.775920 0.539688 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.198892 0.818208 0.635850 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.7330(2) 0.97426(16) 0.73389(13) 0.0244(3) Uani 1 1 d . . . . .
C19 C 0.7764(3) 1.0717(2) 0.93890(17) 0.0410(5) Uani 1 1 d . . . . .
H19A H 0.681410 1.074605 0.928071 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.841661 1.137260 0.988263 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.769811 0.990696 0.956707 0.062 Uiso 1 1 calc GR . . . .
C20 C 1.0332(2) 1.1007(3) 0.8613(2) 0.0508(6) Uani 1 1 d . . . . .
H20A H 1.090561 1.166903 0.912035 0.076 Uiso 1 1 calc GR . . . .
H20B H 1.076375 1.116740 0.807698 0.076 Uiso 1 1 calc GR . . . .
H20C H 1.029922 1.020815 0.879936 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.8639(3) 1.2545(2) 0.80236(19) 0.0464(6) Uani 1 1 d . . . . .
H21A H 0.769739 1.259093 0.791637 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.902319 1.270216 0.746881 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.928945 1.317025 0.853639 0.070 Uiso 1 1 calc GR . . . .
C22 C 0.4724(2) 0.74282(18) 0.88167(13) 0.0264(4) Uani 1 1 d . . . . .
H22A H 0.559387 0.735746 0.917064 0.032 Uiso 1 1 calc R . . . .
H22B H 0.460170 0.811629 0.915133 0.032 Uiso 1 1 calc R . . . .
C23 C 0.3634(3) 0.4596(2) 0.87087(16) 0.0366(5) Uani 1 1 d . . . . .
H23A H 0.285202 0.385990 0.881602 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.452021 0.471669 0.914743 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.375891 0.448200 0.808113 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.1596(2) 0.5787(2) 0.79327(17) 0.0396(5) Uani 1 1 d . . . . .
H24A H 0.138977 0.653480 0.796889 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.076628 0.507073 0.801229 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.180049 0.564793 0.733168 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.2588(3) 0.5952(3) 0.99723(18) 0.0462(6) Uani 1 1 d . . . . .
H25A H 0.220571 0.659267 1.003377 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.340069 0.610909 1.048663 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.184053 0.513515 0.997643 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.4524(3) 1.0691(2) 0.72072(16) 0.0357(5) Uani 1 1 d . . . . .
H26A H 0.385926 1.061676 0.661704 0.043 Uiso 1 1 calc R . . . .
H26B H 0.551086 1.098617 0.710612 0.043 Uiso 1 1 calc R . . . .
C27 C 0.4411(4) 1.1577(3) 0.7926(3) 0.0556(8) Uani 1 1 d . . . . .
H27A H 0.376840 1.197662 0.765256 0.067 Uiso 1 1 calc R . . . .
H27B H 0.536367 1.223079 0.820454 0.067 Uiso 1 1 calc R . . . .
C28 C 0.3796(3) 1.0779(3) 0.86475(19) 0.0515(7) Uani 1 1 d . . . . .
H28A H 0.455634 1.086708 0.919001 0.062 Uiso 1 1 calc R . . . .
H28B H 0.305509 1.100537 0.884908 0.062 Uiso 1 1 calc R . . . .
C29 C 0.3170(3) 0.9508(2) 0.8154(2) 0.0449(6) Uani 1 1 d . . . . .
H29A H 0.311495 0.889015 0.859038 0.054 Uiso 1 1 calc R . . . .
H29B H 0.219745 0.931805 0.778365 0.054 Uiso 1 1 calc R . . . .


_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 O3 2.3741(14) . ?
Lu1 N1 2.2907(16) . ?
Lu1 N2 2.3122(14) . ?
Lu1 C18 2.3669(18) . ?
Lu1 C22 2.3581(19) . ?
Si1 C22 1.843(2) . ?
Si1 C23 1.872(2) . ?
Si1 C24 1.881(2) . ?
Si1 C25 1.873(2) . ?
Si2 C18 1.8503(19) . ?
Si2 C19 1.878(3) . ?
Si2 C20 1.880(3) . ?
Si2 C21 1.878(2) . ?
O1 C8 1.360(2) . ?
O1 C9 1.438(2) . ?
O2 C13 1.372(2) . ?
O2 C14 1.436(2) . ?
O3 C26 1.453(3) . ?
O3 C29 1.464(3) . ?
N1 C8 1.320(2) . ?
N1 C10 1.492(2) . ?
N2 C13 1.329(2) . ?
N2 C15 1.498(2) . ?
C1 C2 1.382(3) . ?
C1 C6 1.386(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.392(3) . ?
C3 C7 1.495(2) . ?
C4 C5 1.385(3) . ?
C5 C6 1.385(3) . ?
C7 C8 1.410(2) . ?
C7 C13 1.393(2) . ?
C9 C10 1.530(3) . ?
C10 C11 1.519(3) . ?
C10 C12 1.526(3) . ?
C14 C15 1.527(3) . ?
C15 C16 1.520(3) . ?
C15 C17 1.522(3) . ?
C26 C27 1.512(4) . ?
C27 C28 1.531(5) . ?
C28 C29 1.476(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Lu1 O3 176.60(5) . . ?
N1 Lu1 N2 81.26(5) . . ?
N1 Lu1 C18 94.80(6) . . ?
N1 Lu1 C22 92.53(6) . . ?
N2 Lu1 O3 95.43(5) . . ?
N2 Lu1 C18 119.43(6) . . ?
N2 Lu1 C22 120.33(6) . . ?
C18 Lu1 O3 87.52(6) . . ?
C22 Lu1 O3 88.45(6) . . ?
C22 Lu1 C18 120.21(7) . . ?
C22 Si1 C23 111.20(10) . . ?
C22 Si1 C24 110.77(9) . . ?
C22 Si1 C25 113.71(11) . . ?
C23 Si1 C24 107.83(11) . . ?
C23 Si1 C25 106.87(11) . . ?
C25 Si1 C24 106.13(13) . . ?
C18 Si2 C19 112.96(10) . . ?
C18 Si2 C20 111.61(12) . . ?
C18 Si2 C21 111.55(11) . . ?
C19 Si2 C20 106.09(13) . . ?
C21 Si2 C19 107.84(13) . . ?
C21 Si2 C20 106.40(13) . . ?
C8 O1 C9 106.43(14) . . ?
C13 O2 C14 105.88(14) . . ?
C26 O3 Lu1 126.36(13) . . ?
C26 O3 C29 104.85(17) . . ?
C29 O3 Lu1 128.14(14) . . ?
C8 N1 Lu1 122.24(12) . . ?
C8 N1 C10 106.93(14) . . ?
C10 N1 Lu1 129.80(11) . . ?
C13 N2 Lu1 121.17(11) . . ?
C13 N2 C15 107.15(14) . . ?
C15 N2 Lu1 130.14(11) . . ?
C2 C1 C6 120.4(2) . . ?
C1 C2 C3 120.72(19) . . ?
C2 C3 C7 120.22(16) . . ?
C4 C3 C2 118.49(17) . . ?
C4 C3 C7 121.28(17) . . ?
C5 C4 C3 120.73(19) . . ?
C6 C5 C4 120.3(2) . . ?
C5 C6 C1 119.41(18) . . ?
C8 C7 C3 118.60(15) . . ?
C13 C7 C3 119.15(15) . . ?
C13 C7 C8 122.08(15) . . ?
O1 C8 C7 115.32(15) . . ?
N1 C8 O1 114.84(16) . . ?
N1 C8 C7 129.83(16) . . ?
O1 C9 C10 104.15(14) . . ?
N1 C10 C9 101.33(14) . . ?
N1 C10 C11 112.29(15) . . ?
N1 C10 C12 109.63(15) . . ?
C11 C10 C9 111.19(16) . . ?
C11 C10 C12 111.68(17) . . ?
C12 C10 C9 110.25(16) . . ?
O2 C13 C7 114.95(15) . . ?
N2 C13 O2 114.21(15) . . ?
N2 C13 C7 130.83(16) . . ?
O2 C14 C15 104.39(15) . . ?
N2 C15 C14 102.03(14) . . ?
N2 C15 C16 110.75(15) . . ?
N2 C15 C17 110.69(14) . . ?
C16 C15 C14 111.60(16) . . ?
C16 C15 C17 111.57(16) . . ?
C17 C15 C14 109.82(17) . . ?
Si2 C18 Lu1 125.37(9) . . ?
Si1 C22 Lu1 120.60(9) . . ?
O3 C26 C27 106.1(2) . . ?
C26 C27 C28 105.3(2) . . ?
C29 C28 C27 103.1(2) . . ?
O3 C29 C28 104.6(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_ph-box-y_a
_database_code_depnum_ccdc_archive 'CCDC 2346324'
loop_
_audit_author_name
_audit_author_address
BOX-Ln
;Shanghai University
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ph-BOX-Y
_chemical_formula_moiety         'C29 H51 N2 O3 Si2 Y'
_chemical_formula_sum            'C29 H51 N2 O3 Si2 Y'
_chemical_formula_weight         620.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3675(12)
_cell_length_b                   11.7613(12)
_cell_length_c                   14.9863(10)
_cell_angle_alpha                92.529(3)
_cell_angle_beta                 100.532(3)
_cell_angle_gamma                112.138(2)
_cell_volume                     1651.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.388
_cell_measurement_theta_min      2.171
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55689
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6298
_reflns_number_total             7598
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.033
_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)+(0.0309P)²+0.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0768
_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 Secondary CH2 refined with riding coordinates:
 C00H(H00D,H00F), C00I(H00G,H00H), C00M(H00N,H00O), C00O(H00S,H00T), C00T(H00,
 HB), C00W(H2AA,HG), C010(H01A,H01B), C011(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00L(H00M), C00Q(H00X), C00R(H00Y)
2.c Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00K(H00I,H00K,H00L), C00N(H00P,H00Q,H00R), C00P(H00U,
 H00V,H00W), C00S(H00Z,H,HA), C00U(H0AA,HC,HD), C00V(H1AA,HE,HF), C00X(H3AA,HH,
 HI), C00Y(H4AA,HJ,HK), C00Z(H5AA,HL,HM)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y001 Y 0.48000(2) 0.19340(2) 0.25969(2) 0.02166(6) Uani 1 1 d . . . . .
Si02 Si 0.68270(6) 0.40125(5) 0.11189(4) 0.02933(13) Uani 1 1 d . . . . .
Si03 Si 0.15011(6) -0.09785(5) 0.16800(4) 0.03117(13) Uani 1 1 d . . . . .
O004 O 0.41542(14) 0.54390(12) 0.31045(9) 0.0301(3) Uani 1 1 d . . . . .
O005 O 0.79407(14) 0.48080(12) 0.48711(9) 0.0300(3) Uani 1 1 d . . . . .
O006 O 0.58485(15) 0.04402(13) 0.24305(10) 0.0336(3) Uani 1 1 d . . . . .
N007 N 0.39174(16) 0.34525(14) 0.28524(10) 0.0232(3) Uani 1 1 d . . . . .
N008 N 0.63903(16) 0.30423(14) 0.39773(10) 0.0216(3) Uani 1 1 d . . . . .
C009 C 0.4741(2) 0.45813(17) 0.32546(12) 0.0233(4) Uani 1 1 d . . . . .
C00A C 0.7404(2) 0.26804(17) 0.46339(12) 0.0247(4) Uani 1 1 d . . . . .
C00B C 0.61189(19) 0.50357(17) 0.38157(12) 0.0231(4) Uani 1 1 d . . . . .
C00C C 0.6880(2) 0.64038(17) 0.40902(12) 0.0249(4) Uani 1 1 d . . . . .
C00D C 0.67553(19) 0.42464(17) 0.41770(12) 0.0222(4) Uani 1 1 d . . . . .
C00E C 0.6410(2) 0.70430(19) 0.46651(14) 0.0312(4) Uani 1 1 d . . . . .
H00E H 0.560302 0.660416 0.490847 0.037 Uiso 1 1 calc R . . . .
C00F C 0.2487(2) 0.34624(18) 0.24596(14) 0.0278(4) Uani 1 1 d . . . . .
C00G C 0.1846(2) 0.2727(2) 0.15123(14) 0.0358(5) Uani 1 1 d . . . . .
H00A H 0.249810 0.306560 0.110392 0.054 Uiso 1 1 calc GR . . . .
H00B H 0.093055 0.278342 0.126951 0.054 Uiso 1 1 calc GR . . . .
H00C H 0.169561 0.185867 0.155377 0.054 Uiso 1 1 calc GR . . . .
C00H C 0.5305(2) 0.25763(19) 0.11511(13) 0.0305(4) Uani 1 1 d . . . . .
H00D H 0.543800 0.189646 0.081851 0.037 Uiso 1 1 calc R . . . .
H00F H 0.444044 0.264768 0.079561 0.037 Uiso 1 1 calc R . . . .
C00I C 0.2620(2) 0.02141(18) 0.26470(14) 0.0288(4) Uani 1 1 d . . . . .
H00G H 0.287232 -0.023514 0.314883 0.035 Uiso 1 1 calc R . . . .
H00H H 0.198820 0.057981 0.284926 0.035 Uiso 1 1 calc R . . . .
C00J C 0.8083(2) 0.70634(19) 0.37553(14) 0.0320(5) Uani 1 1 d . . . . .
H00J H 0.843418 0.663997 0.336955 0.038 Uiso 1 1 calc R . . . .
C00K C 0.1493(2) 0.2976(2) 0.31145(16) 0.0373(5) Uani 1 1 d . . . . .
H00I H 0.136676 0.212012 0.319251 0.056 Uiso 1 1 calc GR . . . .
H00K H 0.056562 0.300422 0.286314 0.056 Uiso 1 1 calc GR . . . .
H00L H 0.190812 0.349071 0.370859 0.056 Uiso 1 1 calc GR . . . .
C00L C 0.8276(2) 0.8959(2) 0.45474(16) 0.0389(5) Uani 1 1 d . . . . .
H00M H 0.874366 0.983096 0.469911 0.047 Uiso 1 1 calc R . . . .
C00M C 0.2863(2) 0.48400(19) 0.24173(15) 0.0338(5) Uani 1 1 d . . . . .
H00N H 0.302084 0.506033 0.180490 0.041 Uiso 1 1 calc R . . . .
H00O H 0.209360 0.507777 0.255481 0.041 Uiso 1 1 calc R . . . .
C00N C 0.8491(2) 0.2468(2) 0.41593(15) 0.0375(5) Uani 1 1 d . . . . .
H00P H 0.799626 0.178545 0.366194 0.056 Uiso 1 1 calc GR . . . .
H00Q H 0.916439 0.226084 0.460218 0.056 Uiso 1 1 calc GR . . . .
H00R H 0.901109 0.322193 0.390892 0.056 Uiso 1 1 calc GR . . . .
C00O C 0.5434(3) -0.0756(2) 0.27769(16) 0.0418(5) Uani 1 1 d . . . . .
H00S H 0.443913 -0.104415 0.285853 0.050 Uiso 1 1 calc R . . . .
H00T H 0.606748 -0.069676 0.337304 0.050 Uiso 1 1 calc R . . . .
C00P C 0.6605(3) 0.1547(2) 0.50522(16) 0.0407(5) Uani 1 1 d . . . . .
H00U H 0.593989 0.171659 0.537133 0.061 Uiso 1 1 calc GR . . . .
H00V H 0.728513 0.133744 0.548775 0.061 Uiso 1 1 calc GR . . . .
H00W H 0.607267 0.085118 0.456835 0.061 Uiso 1 1 calc GR . . . .
C00Q C 0.8772(2) 0.8339(2) 0.39837(16) 0.0395(5) Uani 1 1 d . . . . .
H00X H 0.958833 0.878370 0.375016 0.047 Uiso 1 1 calc R . . . .
C00R C 0.7098(2) 0.8310(2) 0.48903(15) 0.0380(5) Uani 1 1 d . . . . .
H00Y H 0.675801 0.873444 0.528282 0.046 Uiso 1 1 calc R . . . .
C00S C 0.6388(3) 0.5400(2) 0.12919(16) 0.0427(6) Uani 1 1 d . . . . .
H00Z H 0.559282 0.534742 0.080079 0.064 Uiso 1 1 calc GR . . . .
H H 0.722320 0.615132 0.128223 0.064 Uiso 1 1 calc GR . . . .
HA H 0.611677 0.542739 0.188318 0.064 Uiso 1 1 calc GR . . . .
C00T C 0.6812(3) 0.0423(2) 0.1838(2) 0.0516(7) Uani 1 1 d . . . . .
H00 H 0.778345 0.061621 0.220294 0.062 Uiso 1 1 calc R . . . .
HB H 0.686239 0.103255 0.139716 0.062 Uiso 1 1 calc R . . . .
C00U C 0.7469(3) 0.4096(3) 0.00250(18) 0.0530(7) Uani 1 1 d . . . . .
H0AA H 0.783860 0.345164 -0.004854 0.079 Uiso 1 1 calc GR . . . .
HC H 0.822806 0.491004 0.004101 0.079 Uiso 1 1 calc GR . . . .
HD H 0.667510 0.396937 -0.049012 0.079 Uiso 1 1 calc GR . . . .
C00V C 0.8392(2) 0.4178(2) 0.20529(17) 0.0461(6) Uani 1 1 d . . . . .
H1AA H 0.814585 0.423826 0.264929 0.069 Uiso 1 1 calc GR . . . .
HE H 0.921191 0.492673 0.201422 0.069 Uiso 1 1 calc GR . . . .
HF H 0.863306 0.345404 0.198176 0.069 Uiso 1 1 calc GR . . . .
C00W C 0.8149(3) 0.3825(2) 0.53422(15) 0.0391(5) Uani 1 1 d . . . . .
H2AA H 0.771422 0.371676 0.588463 0.047 Uiso 1 1 calc R . . . .
HG H 0.917681 0.399991 0.554069 0.047 Uiso 1 1 calc R . . . .
C00X C 0.2235(3) -0.0732(2) 0.06139(16) 0.0442(6) Uani 1 1 d . . . . .
H3AA H 0.231671 0.008095 0.043706 0.066 Uiso 1 1 calc GR . . . .
HH H 0.159259 -0.137780 0.011844 0.066 Uiso 1 1 calc GR . . . .
HI H 0.317868 -0.076945 0.073042 0.066 Uiso 1 1 calc GR . . . .
C00Y C 0.1293(3) -0.2569(2) 0.19574(19) 0.0517(7) Uani 1 1 d . . . . .
H4AA H 0.223313 -0.260993 0.210927 0.078 Uiso 1 1 calc GR . . . .
HJ H 0.070081 -0.317696 0.142720 0.078 Uiso 1 1 calc GR . . . .
HK H 0.083493 -0.275049 0.248075 0.078 Uiso 1 1 calc GR . . . .
C00Z C -0.0342(2) -0.0994(3) 0.1358(2) 0.0556(7) Uani 1 1 d . . . . .
H5AA H -0.081258 -0.119418 0.187524 0.083 Uiso 1 1 calc GR . . . .
HL H -0.089450 -0.161809 0.082977 0.083 Uiso 1 1 calc GR . . . .
HM H -0.028292 -0.017779 0.120247 0.083 Uiso 1 1 calc GR . . . .
C010 C 0.6198(3) -0.0840(3) 0.1360(2) 0.0598(8) Uani 1 1 d . . . . .
H01A H 0.694125 -0.106699 0.116591 0.072 Uiso 1 1 calc R . . . .
H01B H 0.544778 -0.092892 0.081579 0.072 Uiso 1 1 calc R . . . .
C011 C 0.5572(3) -0.1632(2) 0.2072(2) 0.0618(8) Uani 1 1 d . . . . .
H01C H 0.462858 -0.228602 0.179166 0.074 Uiso 1 1 calc R . . . .
H01D H 0.621193 -0.202643 0.235338 0.074 Uiso 1 1 calc R . . . .


_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
Y001 O006 2.4146(14) . ?
Y001 N007 2.3395(16) . ?
Y001 N008 2.3649(15) . ?
Y001 C00H 2.4083(19) . ?
Y001 C00I 2.4154(19) . ?
Si02 C00H 1.836(2) . ?
Si02 C00S 1.872(2) . ?
Si02 C00U 1.872(2) . ?
Si02 C00V 1.881(2) . ?
Si03 C00I 1.842(2) . ?
Si03 C00X 1.880(2) . ?
Si03 C00Y 1.875(2) . ?
Si03 C00Z 1.877(2) . ?
O004 C009 1.368(2) . ?
O004 C00M 1.439(2) . ?
O005 C00D 1.374(2) . ?
O005 C00W 1.444(2) . ?
O006 C00O 1.457(3) . ?
O006 C00T 1.458(3) . ?
N007 C009 1.320(2) . ?
N007 C00F 1.496(2) . ?
N008 C00A 1.500(2) . ?
N008 C00D 1.325(2) . ?
C009 C00B 1.407(3) . ?
C00A C00N 1.526(3) . ?
C00A C00P 1.513(3) . ?
C00A C00W 1.525(3) . ?
C00B C00C 1.499(3) . ?
C00B C00D 1.402(3) . ?
C00C C00E 1.384(3) . ?
C00C C00J 1.395(3) . ?
C00E C00R 1.382(3) . ?
C00F C00G 1.523(3) . ?
C00F C00K 1.526(3) . ?
C00F C00M 1.524(3) . ?
C00J C00Q 1.391(3) . ?
C00L C00Q 1.378(3) . ?
C00L C00R 1.378(3) . ?
C00O C011 1.506(4) . ?
C00T C010 1.466(4) . ?
C010 C011 1.521(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O006 Y001 C00I 87.28(6) . . ?
N007 Y001 O006 175.81(5) . . ?
N007 Y001 N008 79.62(5) . . ?
N007 Y001 C00H 92.97(6) . . ?
N007 Y001 C00I 95.02(6) . . ?
N008 Y001 O006 96.21(5) . . ?
N008 Y001 C00H 120.03(6) . . ?
N008 Y001 C00I 119.67(6) . . ?
C00H Y001 O006 88.88(6) . . ?
C00H Y001 C00I 120.24(7) . . ?
C00H Si02 C00S 111.32(11) . . ?
C00H Si02 C00U 114.29(11) . . ?
C00H Si02 C00V 109.97(10) . . ?
C00S Si02 C00V 107.98(12) . . ?
C00U Si02 C00S 106.78(11) . . ?
C00U Si02 C00V 106.18(13) . . ?
C00I Si03 C00X 112.70(10) . . ?
C00I Si03 C00Y 111.70(11) . . ?
C00I Si03 C00Z 111.80(12) . . ?
C00Y Si03 C00X 107.67(12) . . ?
C00Y Si03 C00Z 106.77(12) . . ?
C00Z Si03 C00X 105.82(12) . . ?
C009 O004 C00M 106.29(15) . . ?
C00D O005 C00W 106.11(15) . . ?
C00O O006 Y001 126.01(13) . . ?
C00O O006 C00T 105.12(17) . . ?
C00T O006 Y001 127.98(14) . . ?
C009 N007 Y001 122.84(12) . . ?
C009 N007 C00F 107.02(15) . . ?
C00F N007 Y001 129.05(12) . . ?
C00A N008 Y001 129.37(11) . . ?
C00D N008 Y001 121.63(12) . . ?
C00D N008 C00A 107.34(14) . . ?
O004 C009 C00B 115.21(16) . . ?
N007 C009 O004 114.62(16) . . ?
N007 C009 C00B 130.17(17) . . ?
N008 C00A C00N 110.51(15) . . ?
N008 C00A C00P 110.86(16) . . ?
N008 C00A C00W 102.42(15) . . ?
C00P C00A C00N 111.07(18) . . ?
C00P C00A C00W 112.00(18) . . ?
C00W C00A C00N 109.68(18) . . ?
C009 C00B C00C 118.60(16) . . ?
C00D C00B C009 122.07(17) . . ?
C00D C00B C00C 119.17(16) . . ?
C00E C00C C00B 121.68(17) . . ?
C00E C00C C00J 118.52(18) . . ?
C00J C00C C00B 119.80(18) . . ?
O005 C00D C00B 114.74(16) . . ?
N008 C00D O005 114.28(16) . . ?
N008 C00D C00B 130.97(17) . . ?
C00R C00E C00C 121.0(2) . . ?
N007 C00F C00G 111.99(16) . . ?
N007 C00F C00K 109.67(16) . . ?
N007 C00F C00M 101.35(15) . . ?
C00G C00F C00K 111.16(18) . . ?
C00G C00F C00M 111.35(17) . . ?
C00M C00F C00K 110.94(18) . . ?
Si02 C00H Y001 120.09(10) . . ?
Si03 C00I Y001 125.19(10) . . ?
C00Q C00J C00C 120.3(2) . . ?
C00Q C00L C00R 119.7(2) . . ?
O004 C00M C00F 104.45(15) . . ?
O006 C00O C011 106.1(2) . . ?
C00L C00Q C00J 120.2(2) . . ?
C00L C00R C00E 120.2(2) . . ?
O006 C00T C010 105.0(2) . . ?
O005 C00W C00A 104.27(16) . . ?
C00T C010 C011 103.6(2) . . ?
C00O C011 C010 105.5(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
