# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_ld19
_database_code_depnum_ccdc_archive 'CCDC 2123125'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H88 Cl2 N4 O4 Si2 Tb2'
_chemical_formula_sum            'C56 H88 Cl2 N4 O4 Si2 Tb2'
_chemical_formula_weight         1326.22
_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'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.3121(4)
_cell_length_b                   15.9196(4)
_cell_length_c                   21.8917(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6033.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0654 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8448.
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    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.883
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17555
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.886
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4298
_reflns_number_total             6101
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.026
_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)+(0.0283P)²+1.0355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0847
_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:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.58510(2) 0.50141(2) 0.57026(2) 0.02027(7) Uani 1 1 d . . . . .
Cl1 Cl 0.55460(6) 0.57595(6) 0.46163(5) 0.0281(2) Uani 1 1 d . . . . .
Si1 Si 0.64269(6) 0.62318(6) 0.66261(5) 0.0225(2) Uani 1 1 d . . . . .
O1 O 0.67164(17) 0.41923(15) 0.50768(13) 0.0296(7) Uani 1 1 d . . . . .
O2 O 0.58245(17) 0.37442(15) 0.63145(14) 0.0327(7) Uani 1 1 d . . . . .
N1 N 0.55285(19) 0.61054(17) 0.62972(15) 0.0223(7) Uani 1 1 d . . . . .
N2 N 0.68997(18) 0.54990(17) 0.61895(15) 0.0223(7) Uani 1 1 d . . . . .
C1 C 0.6876(3) 0.7299(2) 0.6578(2) 0.0381(11) Uani 1 1 d . . . . .
H1A H 0.739284 0.728365 0.676083 0.057 Uiso 1 1 calc R U . . .
H1B H 0.655466 0.770435 0.679893 0.057 Uiso 1 1 calc R U . . .
H1C H 0.691698 0.746834 0.614867 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6401(3) 0.6044(2) 0.74696(19) 0.0328(10) Uani 1 1 d . . . . .
H2A H 0.602518 0.642503 0.765823 0.049 Uiso 1 1 calc R U . . .
H2B H 0.691370 0.614847 0.764299 0.049 Uiso 1 1 calc R U . . .
H2C H 0.624942 0.546137 0.754931 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4887(2) 0.6635(2) 0.64083(18) 0.0220(8) Uani 1 1 d . . . . .
C4 C 0.4791(2) 0.7408(2) 0.60956(19) 0.0272(9) Uani 1 1 d . . . . .
C5 C 0.4143(3) 0.7894(2) 0.6214(2) 0.0321(10) Uani 1 1 d . . . . .
H5 H 0.409169 0.841501 0.600639 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3573(3) 0.7664(3) 0.6615(2) 0.0358(11) Uani 1 1 d . . . . .
C7 C 0.3662(2) 0.6905(3) 0.6919(2) 0.0344(10) Uani 1 1 d . . . . .
H7 H 0.327884 0.673223 0.720331 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4301(2) 0.6388(2) 0.68175(19) 0.0280(9) Uani 1 1 d . . . . .
C9 C 0.5364(3) 0.7701(2) 0.5628(2) 0.0374(11) Uani 1 1 d . . . . .
H9A H 0.572062 0.810345 0.581629 0.056 Uiso 1 1 calc R U . . .
H9B H 0.509058 0.797305 0.528983 0.056 Uiso 1 1 calc R U . . .
H9C H 0.565604 0.721873 0.547297 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2850(3) 0.8188(3) 0.6715(2) 0.0547(15) Uani 1 1 d . . . . .
H10A H 0.299670 0.877346 0.679024 0.082 Uiso 1 1 calc R U . . .
H10B H 0.256489 0.797059 0.706758 0.082 Uiso 1 1 calc R U . . .
H10C H 0.252240 0.815835 0.635021 0.082 Uiso 1 1 calc R U . . .
C11 C 0.4348(3) 0.5546(3) 0.7132(2) 0.0394(11) Uani 1 1 d . . . . .
H11A H 0.431712 0.509737 0.682602 0.059 Uiso 1 1 calc R U . . .
H11B H 0.391950 0.549023 0.742092 0.059 Uiso 1 1 calc R U . . .
H11C H 0.483970 0.550308 0.735192 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7697(2) 0.5451(2) 0.61051(18) 0.0207(8) Uani 1 1 d . . . . .
C13 C 0.8060(2) 0.5868(2) 0.56039(18) 0.0238(9) Uani 1 1 d . . . . .
C14 C 0.8853(2) 0.5829(2) 0.5531(2) 0.0279(9) Uani 1 1 d . . . . .
H14 H 0.908225 0.612887 0.520294 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9327(2) 0.5372(2) 0.5917(2) 0.0306(10) Uani 1 1 d . . . . .
C16 C 0.8966(2) 0.4931(2) 0.6386(2) 0.0292(10) Uani 1 1 d . . . . .
H16 H 0.927481 0.458787 0.664421 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8179(2) 0.4968(2) 0.64937(19) 0.0232(9) Uani 1 1 d . . . . .
C18 C 0.7570(2) 0.6314(2) 0.5132(2) 0.0311(10) Uani 1 1 d . . . . .
H18A H 0.730414 0.589755 0.487799 0.047 Uiso 1 1 calc R U . . .
H18B H 0.790169 0.666452 0.487308 0.047 Uiso 1 1 calc R U . . .
H18C H 0.718830 0.666864 0.533797 0.047 Uiso 1 1 calc R U . . .
C19 C 1.0188(3) 0.5349(3) 0.5836(2) 0.0417(12) Uani 1 1 d . . . . .
H19A H 1.031478 0.505000 0.545836 0.063 Uiso 1 1 calc R U . . .
H19B H 1.042397 0.505911 0.618424 0.063 Uiso 1 1 calc R U . . .
H19C H 1.038718 0.592486 0.581385 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7824(2) 0.4492(2) 0.7010(2) 0.0324(10) Uani 1 1 d . . . . .
H20A H 0.760211 0.488750 0.730414 0.049 Uiso 1 1 calc R U . . .
H20B H 0.822105 0.415177 0.721152 0.049 Uiso 1 1 calc R U . . .
H20C H 0.741665 0.412387 0.685190 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7309(3) 0.3658(2) 0.5344(2) 0.0345(11) Uani 1 1 d . . . . .
H21A H 0.712889 0.306892 0.536952 0.041 Uiso 1 1 calc R U . . .
H21B H 0.744570 0.385410 0.575970 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7994(3) 0.3732(3) 0.4918(2) 0.0420(12) Uani 1 1 d . . . . .
H22A H 0.825282 0.318117 0.486941 0.050 Uiso 1 1 calc R U . . .
H22B H 0.837329 0.414187 0.507813 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7663(3) 0.4029(4) 0.4315(2) 0.0610(16) Uani 1 1 d . . . . .
H23A H 0.788143 0.458104 0.419967 0.073 Uiso 1 1 calc R U . . .
H23B H 0.777532 0.361984 0.398590 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6810(3) 0.4094(3) 0.4425(2) 0.0461(13) Uani 1 1 d . . . . .
H24A H 0.659232 0.458360 0.420594 0.055 Uiso 1 1 calc R U . . .
H24B H 0.654323 0.357982 0.428191 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5709(3) 0.3723(3) 0.6965(2) 0.0410(12) Uani 1 1 d . . . . .
H25A H 0.560543 0.429303 0.712585 0.049 Uiso 1 1 calc R U . . .
H25B H 0.616925 0.349094 0.717436 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5019(3) 0.3159(3) 0.7055(2) 0.0438(12) Uani 1 1 d . . . . .
H26A H 0.453206 0.348391 0.703191 0.053 Uiso 1 1 calc R U . . .
H26B H 0.504386 0.286968 0.745452 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5074(3) 0.2532(3) 0.6531(3) 0.0571(15) Uani 1 1 d . . . . .
H27A H 0.522722 0.197025 0.668309 0.069 Uiso 1 1 calc R U . . .
H27B H 0.457271 0.248196 0.631602 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5687(3) 0.2887(2) 0.6109(2) 0.0383(12) Uani 1 1 d . . . . .
H28A H 0.616759 0.255145 0.613531 0.046 Uiso 1 1 calc R U . . .
H28B H 0.550459 0.288334 0.568034 0.046 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
Tb1 Cl1 2.8024(10) 5_666 ?
Tb1 Cl1 2.7097(10) . ?
Tb1 Si1 2.9731(11) . ?
Tb1 O1 2.415(3) . ?
Tb1 O2 2.426(3) . ?
Tb1 N1 2.242(3) . ?
Tb1 N2 2.242(3) . ?
Si1 N1 1.726(3) . ?
Si1 N2 1.716(3) . ?
Si1 C1 1.872(4) . ?
Si1 C2 1.871(4) . ?
O1 C21 1.455(5) . ?
O1 C24 1.444(5) . ?
O2 C25 1.439(5) . ?
O2 C28 1.456(4) . ?
N1 C3 1.416(5) . ?
N2 C12 1.395(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.418(5) . ?
C3 C8 1.409(5) . ?
C4 C5 1.388(5) . ?
C4 C9 1.500(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(6) . ?
C6 C7 1.388(6) . ?
C6 C10 1.520(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(6) . ?
C8 C11 1.509(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.428(5) . ?
C12 C17 1.418(5) . ?
C13 C14 1.383(6) . ?
C13 C18 1.514(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(6) . ?
C15 C16 1.391(6) . ?
C15 C19 1.501(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(5) . ?
C17 C20 1.492(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.515(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.501(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.508(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.517(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 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
Cl1 Tb1 Cl1 78.79(3) . 5_666 ?
Cl1 Tb1 Si1 112.13(3) . . ?
Cl1 Tb1 Si1 138.19(3) 5_666 . ?
O1 Tb1 Cl1 81.97(7) . . ?
O1 Tb1 Cl1 98.97(7) . 5_666 ?
O1 Tb1 Si1 122.07(7) . . ?
O1 Tb1 O2 82.73(10) . . ?
O2 Tb1 Cl1 75.81(7) . 5_666 ?
O2 Tb1 Cl1 147.77(7) . . ?
O2 Tb1 Si1 100.04(7) . . ?
N1 Tb1 Cl1 105.68(9) . 5_666 ?
N1 Tb1 Cl1 96.99(8) . . ?
N1 Tb1 Si1 35.24(9) . . ?
N1 Tb1 O1 154.66(10) . . ?
N1 Tb1 O2 108.70(11) . . ?
N1 Tb1 N2 70.06(11) . . ?
N2 Tb1 Cl1 165.57(9) . 5_666 ?
N2 Tb1 Cl1 115.10(8) . . ?
N2 Tb1 Si1 35.00(8) . . ?
N2 Tb1 O1 87.36(10) . . ?
N2 Tb1 O2 92.28(10) . . ?
Tb1 Cl1 Tb1 101.21(3) . 5_666 ?
N1 Si1 Tb1 48.55(10) . . ?
N1 Si1 C1 117.19(18) . . ?
N1 Si1 C2 111.80(19) . . ?
N2 Si1 Tb1 48.54(11) . . ?
N2 Si1 N1 96.79(15) . . ?
N2 Si1 C1 112.79(18) . . ?
N2 Si1 C2 116.93(18) . . ?
C1 Si1 Tb1 133.86(15) . . ?
C2 Si1 Tb1 123.98(13) . . ?
C2 Si1 C1 102.15(19) . . ?
C21 O1 Tb1 121.7(2) . . ?
C24 O1 Tb1 133.5(2) . . ?
C24 O1 C21 104.8(3) . . ?
C25 O2 Tb1 124.7(2) . . ?
C25 O2 C28 105.2(3) . . ?
C28 O2 Tb1 127.8(3) . . ?
Si1 N1 Tb1 96.21(14) . . ?
C3 N1 Tb1 139.2(3) . . ?
C3 N1 Si1 124.5(2) . . ?
Si1 N2 Tb1 96.46(14) . . ?
C12 N2 Tb1 136.0(2) . . ?
C12 N2 Si1 125.7(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 121.7(4) . . ?
C8 C3 N1 120.5(3) . . ?
C8 C3 C4 117.7(4) . . ?
C3 C4 C9 121.5(4) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 C9 119.3(4) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 C4 123.5(4) . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C7 117.4(4) . . ?
C5 C6 C10 122.5(4) . . ?
C7 C6 C10 120.1(4) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C11 119.9(4) . . ?
C7 C8 C3 120.5(4) . . ?
C7 C8 C11 119.6(4) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 120.8(4) . . ?
N2 C12 C17 122.2(3) . . ?
C17 C12 C13 117.0(3) . . ?
C12 C13 C18 119.7(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 C18 119.9(4) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.8(4) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 116.7(4) . . ?
C14 C15 C19 121.9(4) . . ?
C16 C15 C19 121.4(4) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 C15 123.1(4) . . ?
C17 C16 H16 118.5 . . ?
C12 C17 C20 119.2(4) . . ?
C16 C17 C12 120.0(4) . . ?
C16 C17 C20 120.8(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 H21A 110.7 . . ?
O1 C21 H21B 110.7 . . ?
O1 C21 C22 105.0(4) . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C21 C22 C23 105.4(4) . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 C22 104.7(4) . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
O1 C24 C23 106.0(4) . . ?
O1 C24 H24A 110.5 . . ?
O1 C24 H24B 110.5 . . ?
C23 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
O2 C25 H25A 110.8 . . ?
O2 C25 H25B 110.8 . . ?
O2 C25 C26 104.6(4) . . ?
H25A C25 H25B 108.9 . . ?
C26 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C25 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C25 C26 C27 104.0(4) . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C26 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 104.9(4) . . ?
C28 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
O2 C28 C27 106.0(4) . . ?
O2 C28 H28A 110.5 . . ?
O2 C28 H28B 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?

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
Tb1 Si1 N1 C3 -176.6(4) . . . . ?
Tb1 Si1 N2 C12 166.6(4) . . . . ?
Tb1 O1 C21 C22 -143.2(3) . . . . ?
Tb1 O1 C24 C23 142.0(3) . . . . ?
Tb1 O2 C25 C26 123.5(3) . . . . ?
Tb1 O2 C28 C27 -130.3(4) . . . . ?
Tb1 N1 C3 C4 -92.4(4) . . . . ?
Tb1 N1 C3 C8 84.7(5) . . . . ?
Tb1 N2 C12 C13 68.7(4) . . . . ?
Tb1 N2 C12 C17 -109.0(4) . . . . ?
Si1 N1 C3 C4 82.5(4) . . . . ?
Si1 N1 C3 C8 -100.4(4) . . . . ?
Si1 N2 C12 C13 -91.9(4) . . . . ?
Si1 N2 C12 C17 90.4(4) . . . . ?
O1 C21 C22 C23 -21.2(5) . . . . ?
O2 C25 C26 C27 31.6(5) . . . . ?
N1 Si1 N2 Tb1 -5.86(15) . . . . ?
N1 Si1 N2 C12 160.7(3) . . . . ?
N1 C3 C4 C5 178.8(4) . . . . ?
N1 C3 C4 C9 0.3(6) . . . . ?
N1 C3 C8 C7 -178.9(4) . . . . ?
N1 C3 C8 C11 -1.2(6) . . . . ?
N2 Si1 N1 Tb1 5.86(15) . . . . ?
N2 Si1 N1 C3 -170.8(3) . . . . ?
N2 C12 C13 C14 178.8(3) . . . . ?
N2 C12 C13 C18 -4.6(5) . . . . ?
N2 C12 C17 C16 179.1(3) . . . . ?
N2 C12 C17 C20 0.1(5) . . . . ?
C1 Si1 N1 Tb1 125.84(18) . . . . ?
C1 Si1 N1 C3 -50.8(4) . . . . ?
C1 Si1 N2 Tb1 -129.18(18) . . . . ?
C1 Si1 N2 C12 37.4(4) . . . . ?
C2 Si1 N1 Tb1 -116.74(16) . . . . ?
C2 Si1 N1 C3 66.6(3) . . . . ?
C2 Si1 N2 Tb1 112.82(18) . . . . ?
C2 Si1 N2 C12 -80.6(4) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C4 C3 C8 C7 -1.7(6) . . . . ?
C4 C3 C8 C11 176.1(4) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C4 C5 C6 C10 -177.0(4) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C6 C7 C8 C3 1.3(6) . . . . ?
C6 C7 C8 C11 -176.4(4) . . . . ?
C8 C3 C4 C5 1.6(6) . . . . ?
C8 C3 C4 C9 -176.9(4) . . . . ?
C9 C4 C5 C6 177.4(4) . . . . ?
C10 C6 C7 C8 177.0(4) . . . . ?
C12 C13 C14 C15 2.3(6) . . . . ?
C13 C12 C17 C16 1.3(5) . . . . ?
C13 C12 C17 C20 -177.6(3) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C13 C14 C15 C19 -179.0(4) . . . . ?
C14 C15 C16 C17 -3.3(6) . . . . ?
C15 C16 C17 C12 2.1(6) . . . . ?
C15 C16 C17 C20 -179.0(4) . . . . ?
C17 C12 C13 C14 -3.4(5) . . . . ?
C17 C12 C13 C18 173.2(3) . . . . ?
C18 C13 C14 C15 -174.3(4) . . . . ?
C19 C15 C16 C17 176.8(4) . . . . ?
C21 O1 C24 C23 -37.2(5) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 O1 23.1(5) . . . . ?
C24 O1 C21 C22 36.1(4) . . . . ?
C25 O2 C28 C27 32.7(5) . . . . ?
C25 C26 C27 C28 -11.4(5) . . . . ?
C26 C27 C28 O2 -12.3(5) . . . . ?
C28 O2 C25 C26 -40.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_ld19                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.883 Why?
RESPONSE: The preliminary experiment was carried out to confirm
isostructurality of the compound in the series
;
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ss08
_database_code_depnum_ccdc_archive 'CCDC 2123130'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H112 Cl2 N4 O4 Si2 Y2'
_chemical_formula_sum            'C68 H112 Cl2 N4 O4 Si2 Y2'
_chemical_formula_weight         1354.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.5551(16)
_cell_length_b                   17.539(2)
_cell_length_c                   21.8449(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7109.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0593 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.8128.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27569
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4263
_reflns_number_total             6278
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.007
_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)+(0.0442P)²+1.7377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C32, C34, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C34, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H32C)=Sof(H32D)=Sof(H34C)=Sof(H34D)=Sof(C33B)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(H32A)=Sof(H32B)=Sof(H34A)=Sof(H34B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32C,H32D), C32(H32A,H32B), C34(H34C,H34D), C34(H34A,H34B),
 C33A(H33A,H33B), C33B(H33C,H33D)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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 0.47333(2) 0.46705(2) 0.40598(2) 0.02475(10) Uani 1 1 d . . . . .
Cl1 Cl 0.44128(4) 0.57007(5) 0.49261(3) 0.0334(2) Uani 1 1 d . . . . .
Si1 Si 0.35127(5) 0.40363(5) 0.33596(4) 0.0337(2) Uani 1 1 d . . . . .
O1 O 0.55110(12) 0.56450(13) 0.36791(9) 0.0400(6) Uani 1 1 d . . . . .
O2 O 0.56440(11) 0.38748(13) 0.36382(9) 0.0373(6) Uani 1 1 d . . . . .
N1 N 0.41150(13) 0.47504(14) 0.31740(10) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.38042(13) 0.38741(14) 0.41001(10) 0.0276(6) Uani 1 1 d . . . . .
C1 C 0.25578(19) 0.4343(2) 0.32256(16) 0.0589(11) Uani 1 1 d . . . . .
H1A H 0.245235 0.479365 0.347494 0.088 Uiso 1 1 calc R U . . .
H1B H 0.223042 0.392809 0.333999 0.088 Uiso 1 1 calc R U . . .
H1C H 0.249151 0.446670 0.279180 0.088 Uiso 1 1 calc R U . . .
C2 C 0.3559(2) 0.3134(2) 0.29056(14) 0.0506(10) Uani 1 1 d . . . . .
H2A H 0.405820 0.295309 0.289196 0.076 Uiso 1 1 calc R U . . .
H2B H 0.338781 0.322993 0.248819 0.076 Uiso 1 1 calc R U . . .
H2C H 0.325432 0.274577 0.309871 0.076 Uiso 1 1 calc R U . . .
C3 C 0.39176(16) 0.52837(19) 0.27111(12) 0.0310(8) Uani 1 1 d . . . . .
C4 C 0.35644(18) 0.5975(2) 0.28636(13) 0.0401(9) Uani 1 1 d . . . . .
C5 C 0.3341(2) 0.6462(2) 0.24039(15) 0.0526(10) Uani 1 1 d . . . . .
H5 H 0.309033 0.691537 0.251027 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3471(2) 0.6308(2) 0.17972(15) 0.0561(11) Uani 1 1 d . . . . .
H6 H 0.331829 0.665316 0.148848 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3821(2) 0.5654(2) 0.16447(14) 0.0464(9) Uani 1 1 d . . . . .
H7 H 0.391396 0.555268 0.122497 0.056 Uiso 1 1 calc R U . . .
C8 C 0.40467(17) 0.5130(2) 0.20796(13) 0.0359(8) Uani 1 1 d . . . . .
C9 C 0.3426(2) 0.6212(2) 0.35227(15) 0.0568(11) Uani 1 1 d . . . . .
H9 H 0.356534 0.577883 0.379532 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2639(3) 0.6411(3) 0.3651(2) 0.0995(18) Uani 1 1 d . . . . .
H10A H 0.251708 0.689227 0.344866 0.149 Uiso 1 1 calc R U . . .
H10B H 0.256663 0.646307 0.409378 0.149 Uiso 1 1 calc R U . . .
H10C H 0.232735 0.600397 0.349418 0.149 Uiso 1 1 calc R U . . .
C11 C 0.3887(3) 0.6896(3) 0.36891(17) 0.0840(15) Uani 1 1 d . . . . .
H11A H 0.439270 0.678507 0.359437 0.126 Uiso 1 1 calc R U . . .
H11B H 0.383801 0.700305 0.412736 0.126 Uiso 1 1 calc R U . . .
H11C H 0.372884 0.734033 0.345300 0.126 Uiso 1 1 calc R U . . .
C12 C 0.4416(2) 0.4416(2) 0.18592(14) 0.0431(9) Uani 1 1 d . . . . .
H12 H 0.449962 0.408131 0.222296 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3955(2) 0.3973(2) 0.14061(16) 0.0659(12) Uani 1 1 d . . . . .
H13A H 0.347778 0.388213 0.158404 0.099 Uiso 1 1 calc R U . . .
H13B H 0.418607 0.348411 0.131458 0.099 Uiso 1 1 calc R U . . .
H13C H 0.390373 0.426883 0.102781 0.099 Uiso 1 1 calc R U . . .
C14 C 0.5151(2) 0.4582(2) 0.15668(16) 0.0553(11) Uani 1 1 d . . . . .
H14A H 0.508134 0.487867 0.119112 0.083 Uiso 1 1 calc R U . . .
H14B H 0.539164 0.410047 0.146832 0.083 Uiso 1 1 calc R U . . .
H14C H 0.544813 0.487383 0.185415 0.083 Uiso 1 1 calc R U . . .
C15 C 0.34843(16) 0.33221(18) 0.44881(12) 0.0289(7) Uani 1 1 d . . . . .
C16 C 0.28326(17) 0.34878(19) 0.48051(13) 0.0333(8) Uani 1 1 d . . . . .
C17 C 0.25362(19) 0.2933(2) 0.51920(14) 0.0438(9) Uani 1 1 d . . . . .
H17 H 0.209818 0.304081 0.539983 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2858(2) 0.2244(2) 0.52783(14) 0.0457(9) Uani 1 1 d . . . . .
H18 H 0.264855 0.187985 0.554617 0.055 Uiso 1 1 calc R U . . .
C19 C 0.34872(19) 0.2079(2) 0.49770(13) 0.0407(9) Uani 1 1 d . . . . .
H19 H 0.371090 0.159810 0.504087 0.049 Uiso 1 1 calc R U . . .
C20 C 0.38057(17) 0.26007(19) 0.45787(13) 0.0332(8) Uani 1 1 d . . . . .
C21 C 0.24665(18) 0.4263(2) 0.47580(14) 0.0435(9) Uani 1 1 d . . . . .
H21 H 0.268283 0.453323 0.439921 0.052 Uiso 1 1 calc R U . . .
C22 C 0.16571(19) 0.4206(3) 0.46430(19) 0.0648(12) Uani 1 1 d . . . . .
H22A H 0.156951 0.389456 0.427829 0.097 Uiso 1 1 calc R U . . .
H22B H 0.145875 0.471819 0.457922 0.097 Uiso 1 1 calc R U . . .
H22C H 0.142310 0.397019 0.499769 0.097 Uiso 1 1 calc R U . . .
C23 C 0.2606(2) 0.4752(2) 0.53189(17) 0.0595(11) Uani 1 1 d . . . . .
H23A H 0.240841 0.449866 0.568195 0.089 Uiso 1 1 calc R U . . .
H23B H 0.237241 0.524925 0.526650 0.089 Uiso 1 1 calc R U . . .
H23C H 0.312580 0.482439 0.537053 0.089 Uiso 1 1 calc R U . . .
C24 C 0.44923(18) 0.23621(19) 0.42569(15) 0.0403(9) Uani 1 1 d . . . . .
H24 H 0.462824 0.278303 0.397050 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4388(2) 0.1641(2) 0.38726(17) 0.0572(11) Uani 1 1 d . . . . .
H25A H 0.482886 0.153548 0.364136 0.086 Uiso 1 1 calc R U . . .
H25B H 0.398605 0.171721 0.358751 0.086 Uiso 1 1 calc R U . . .
H25C H 0.428046 0.120996 0.414275 0.086 Uiso 1 1 calc R U . . .
C26 C 0.51178(19) 0.2253(2) 0.47008(17) 0.0548(10) Uani 1 1 d . . . . .
H26A H 0.519031 0.272203 0.493659 0.082 Uiso 1 1 calc R U . . .
H26B H 0.555709 0.213465 0.447052 0.082 Uiso 1 1 calc R U . . .
H26C H 0.500816 0.183183 0.498059 0.082 Uiso 1 1 calc R U . . .
C27 C 0.55549(19) 0.3410(2) 0.30916(15) 0.0516(10) Uani 1 1 d . . . . .
H27A H 0.514332 0.359088 0.284259 0.062 Uiso 1 1 calc R U . . .
H27B H 0.547617 0.286798 0.319998 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6244(2) 0.3510(2) 0.27593(16) 0.0589(11) Uani 1 1 d . . . . .
H28A H 0.624335 0.398789 0.251812 0.071 Uiso 1 1 calc R U . . .
H28B H 0.633775 0.307494 0.248177 0.071 Uiso 1 1 calc R U . . .
C29 C 0.67984(19) 0.3543(2) 0.32709(15) 0.0571(11) Uani 1 1 d . . . . .
H29A H 0.701538 0.303447 0.334172 0.069 Uiso 1 1 calc R U . . .
H29B H 0.718643 0.390991 0.317208 0.069 Uiso 1 1 calc R U . . .
C30 C 0.63834(18) 0.3797(3) 0.38149(17) 0.0664(13) Uani 1 1 d . . . . .
H30A H 0.642851 0.341769 0.414843 0.080 Uiso 1 1 calc R U . . .
H30B H 0.657182 0.429116 0.396412 0.080 Uiso 1 1 calc R U . . .
C31 C 0.5842(2) 0.6307(2) 0.39673(14) 0.0429(9) Uani 1 1 d . . . . .
H31A H 0.613148 0.615093 0.432672 0.051 Uiso 1 1 calc R U . . .
H31B H 0.546853 0.667291 0.410313 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6312(3) 0.6657(3) 0.34877(18) 0.0863(16) Uani 1 1 d . . . . .
H32C H 0.681395 0.646801 0.351717 0.104 Uiso 0.405(19) 1 calc R U P A 2
H32D H 0.631242 0.722049 0.351644 0.104 Uiso 0.405(19) 1 calc R U P A 2
H32A H 0.679837 0.676151 0.365509 0.104 Uiso 0.595(19) 1 calc R U P A 1
H32B H 0.610191 0.714279 0.334151 0.104 Uiso 0.595(19) 1 calc R U P A 1
C34 C 0.5705(2) 0.5662(3) 0.30357(15) 0.0659(13) Uani 1 1 d . . . . .
H34C H 0.608798 0.528318 0.295186 0.079 Uiso 0.405(19) 1 calc R U P A 2
H34D H 0.528082 0.553566 0.278048 0.079 Uiso 0.405(19) 1 calc R U P A 2
H34A H 0.577216 0.513605 0.288189 0.079 Uiso 0.595(19) 1 calc R U P A 1
H34B H 0.531542 0.590573 0.279573 0.079 Uiso 0.595(19) 1 calc R U P A 1
C33A C 0.6357(7) 0.6083(8) 0.2966(4) 0.062(3) Uani 0.595(19) 1 d . . P A 1
H33A H 0.637628 0.634224 0.256414 0.074 Uiso 0.595(19) 1 calc R U P A 1
H33B H 0.678406 0.574922 0.301020 0.074 Uiso 0.595(19) 1 calc R U P A 1
C33B C 0.5947(12) 0.6384(8) 0.2898(5) 0.060(4) Uani 0.405(19) 1 d . U P A 2
H33C H 0.554075 0.672208 0.278701 0.072 Uiso 0.405(19) 1 calc R U P A 2
H33D H 0.629488 0.637048 0.255490 0.072 Uiso 0.405(19) 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 Cl1 2.6833(8) . ?
Y1 Cl1 2.8003(8) 5_666 ?
Y1 O1 2.387(2) . ?
Y1 O2 2.377(2) . ?
Y1 N1 2.254(2) . ?
Y1 N2 2.220(2) . ?
Si1 N1 1.727(3) . ?
Si1 N2 1.729(2) . ?
Si1 C1 1.874(4) . ?
Si1 C2 1.870(3) . ?
O1 C31 1.456(4) . ?
O1 C34 1.451(4) . ?
O2 C27 1.455(4) . ?
O2 C30 1.432(4) . ?
N1 C3 1.425(4) . ?
N2 C15 1.417(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.417(4) . ?
C3 C8 1.426(4) . ?
C4 C5 1.382(4) . ?
C4 C9 1.521(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.358(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 C12 1.507(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.527(6) . ?
C9 C11 1.517(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.521(5) . ?
C12 C14 1.533(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.423(4) . ?
C15 C20 1.413(4) . ?
C16 C17 1.401(4) . ?
C16 C21 1.523(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C20 C24 1.514(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.526(5) . ?
C21 C23 1.518(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.530(5) . ?
C24 C26 1.524(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.481(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.485(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.496(5) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33A 1.522(10) . ?
C32 C33B 1.532(14) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33A 1.425(9) . ?
C34 C33B 1.376(12) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 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
Cl1 Y1 Cl1 73.98(3) . 5_666 ?
O1 Y1 Cl1 84.12(5) . . ?
O1 Y1 Cl1 95.74(5) . 5_666 ?
O2 Y1 Cl1 76.58(5) . 5_666 ?
O2 Y1 Cl1 145.70(5) . . ?
O2 Y1 O1 81.70(8) . . ?
N1 Y1 Cl1 169.00(7) . 5_666 ?
N1 Y1 Cl1 116.79(7) . . ?
N1 Y1 O1 87.94(8) . . ?
N1 Y1 O2 93.77(8) . . ?
N2 Y1 Cl1 102.92(6) . . ?
N2 Y1 Cl1 105.18(6) . 5_666 ?
N2 Y1 O1 159.03(8) . . ?
N2 Y1 O2 101.42(8) . . ?
N2 Y1 N1 71.21(8) . . ?
Y1 Cl1 Y1 106.02(3) . 5_666 ?
N1 Si1 N2 97.85(11) . . ?
N1 Si1 C1 111.54(16) . . ?
N1 Si1 C2 117.37(14) . . ?
N2 Si1 C1 119.27(14) . . ?
N2 Si1 C2 110.04(14) . . ?
C2 Si1 C1 101.72(18) . . ?
C31 O1 Y1 132.46(17) . . ?
C34 O1 Y1 120.17(19) . . ?
C34 O1 C31 107.3(2) . . ?
C27 O2 Y1 124.48(19) . . ?
C30 O2 Y1 129.25(19) . . ?
C30 O2 C27 106.1(2) . . ?
Si1 N1 Y1 94.74(10) . . ?
C3 N1 Y1 141.32(19) . . ?
C3 N1 Si1 118.44(19) . . ?
Si1 N2 Y1 95.88(10) . . ?
C15 N2 Y1 141.14(18) . . ?
C15 N2 Si1 122.74(19) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C8 121.3(3) . . ?
C4 C3 N1 120.9(3) . . ?
C4 C3 C8 117.8(3) . . ?
C3 C4 C9 122.4(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 C9 117.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 118.8 . . ?
C6 C7 C8 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C3 C8 C12 122.8(3) . . ?
C7 C8 C3 119.2(3) . . ?
C7 C8 C12 118.0(3) . . ?
C4 C9 H9 108.2 . . ?
C4 C9 C10 113.5(3) . . ?
C10 C9 H9 108.2 . . ?
C11 C9 C4 110.3(3) . . ?
C11 C9 H9 108.2 . . ?
C11 C9 C10 108.4(4) . . ?
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 . . ?
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 . . ?
C8 C12 H12 107.7 . . ?
C8 C12 C13 112.1(3) . . ?
C8 C12 C14 112.3(3) . . ?
C13 C12 H12 107.7 . . ?
C13 C12 C14 109.0(3) . . ?
C14 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 120.5(3) . . ?
C20 C15 N2 121.3(3) . . ?
C20 C15 C16 118.2(3) . . ?
C15 C16 C21 121.9(3) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 C21 119.0(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C24 122.5(3) . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 C24 117.7(3) . . ?
C16 C21 H21 107.3 . . ?
C16 C21 C22 113.1(3) . . ?
C22 C21 H21 107.3 . . ?
C23 C21 C16 112.0(3) . . ?
C23 C21 H21 107.3 . . ?
C23 C21 C22 109.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.4 . . ?
C20 C24 C25 112.1(3) . . ?
C20 C24 C26 112.3(3) . . ?
C25 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C26 C24 C25 110.0(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 H27A 111.0 . . ?
O2 C27 H27B 111.0 . . ?
O2 C27 C28 103.7(3) . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
C27 C28 C29 103.2(3) . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C28 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C30 C29 C28 104.4(3) . . ?
C30 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
O2 C30 C29 108.1(3) . . ?
O2 C30 H30A 110.1 . . ?
O2 C30 H30B 110.1 . . ?
C29 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
O1 C31 H31A 110.6 . . ?
O1 C31 H31B 110.6 . . ?
O1 C31 C32 105.7(3) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C31 C32 H32C 111.4 . . ?
C31 C32 H32D 111.4 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C31 C32 C33A 106.5(4) . . ?
C31 C32 C33B 101.6(6) . . ?
H32C C32 H32D 109.3 . . ?
H32A C32 H32B 108.6 . . ?
C33A C32 H32A 110.4 . . ?
C33A C32 H32B 110.4 . . ?
C33B C32 H32C 111.4 . . ?
C33B C32 H32D 111.4 . . ?
O1 C34 H34C 110.1 . . ?
O1 C34 H34D 110.1 . . ?
O1 C34 H34A 109.9 . . ?
O1 C34 H34B 109.9 . . ?
H34C C34 H34D 108.4 . . ?
H34A C34 H34B 108.3 . . ?
C33A C34 O1 108.9(4) . . ?
C33A C34 H34A 109.9 . . ?
C33A C34 H34B 109.9 . . ?
C33B C34 O1 108.1(5) . . ?
C33B C34 H34C 110.1 . . ?
C33B C34 H34D 110.1 . . ?
C32 C33A H33A 111.3 . . ?
C32 C33A H33B 111.3 . . ?
C34 C33A C32 102.5(7) . . ?
C34 C33A H33A 111.3 . . ?
C34 C33A H33B 111.3 . . ?
H33A C33A H33B 109.2 . . ?
C32 C33B H33C 110.9 . . ?
C32 C33B H33D 110.9 . . ?
C34 C33B C32 104.4(9) . . ?
C34 C33B H33C 110.9 . . ?
C34 C33B H33D 110.9 . . ?
H33C C33B H33D 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C31 C32 176.0(3) . . . . ?
Y1 O1 C34 C33A -158.0(8) . . . . ?
Y1 O1 C34 C33B 160.7(11) . . . . ?
Y1 O2 C27 C28 138.5(2) . . . . ?
Y1 O2 C30 C29 -153.5(2) . . . . ?
Y1 N1 C3 C4 -54.2(4) . . . . ?
Y1 N1 C3 C8 127.9(3) . . . . ?
Y1 N2 C15 C16 106.7(3) . . . . ?
Y1 N2 C15 C20 -72.3(4) . . . . ?
Si1 N1 C3 C4 91.6(3) . . . . ?
Si1 N1 C3 C8 -86.3(3) . . . . ?
Si1 N2 C15 C16 -80.6(3) . . . . ?
Si1 N2 C15 C20 100.4(3) . . . . ?
O1 C31 C32 C33A -11.5(8) . . . . ?
O1 C31 C32 C33B 25.1(10) . . . . ?
O1 C34 C33A C32 -30.6(12) . . . . ?
O1 C34 C33B C32 32.6(16) . . . . ?
O2 C27 C28 C29 37.0(4) . . . . ?
N1 Si1 N2 Y1 -4.83(12) . . . . ?
N1 Si1 N2 C15 179.8(2) . . . . ?
N1 C3 C4 C5 -176.2(3) . . . . ?
N1 C3 C4 C9 4.5(5) . . . . ?
N1 C3 C8 C7 177.6(3) . . . . ?
N1 C3 C8 C12 -1.9(5) . . . . ?
N2 Si1 N1 Y1 4.75(12) . . . . ?
N2 Si1 N1 C3 -154.6(2) . . . . ?
N2 C15 C16 C17 -179.1(3) . . . . ?
N2 C15 C16 C21 -1.9(4) . . . . ?
N2 C15 C20 C19 178.2(3) . . . . ?
N2 C15 C20 C24 -1.9(4) . . . . ?
C1 Si1 N1 Y1 130.55(14) . . . . ?
C1 Si1 N1 C3 -28.8(3) . . . . ?
C1 Si1 N2 Y1 -124.96(17) . . . . ?
C1 Si1 N2 C15 59.6(3) . . . . ?
C2 Si1 N1 Y1 -112.69(15) . . . . ?
C2 Si1 N1 C3 87.9(3) . . . . ?
C2 Si1 N2 Y1 118.15(14) . . . . ?
C2 Si1 N2 C15 -57.3(3) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C9 C10 -127.1(4) . . . . ?
C3 C4 C9 C11 111.1(4) . . . . ?
C3 C8 C12 C13 123.3(3) . . . . ?
C3 C8 C12 C14 -113.6(3) . . . . ?
C4 C3 C8 C7 -0.4(5) . . . . ?
C4 C3 C8 C12 -179.9(3) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C5 C4 C9 C10 53.7(5) . . . . ?
C5 C4 C9 C11 -68.2(4) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C6 C7 C8 C3 -0.9(5) . . . . ?
C6 C7 C8 C12 178.7(3) . . . . ?
C7 C8 C12 C13 -56.2(4) . . . . ?
C7 C8 C12 C14 66.9(4) . . . . ?
C8 C3 C4 C5 1.8(5) . . . . ?
C8 C3 C4 C9 -177.5(3) . . . . ?
C9 C4 C5 C6 177.2(4) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C15 C16 C21 C22 133.3(3) . . . . ?
C15 C16 C21 C23 -102.2(3) . . . . ?
C15 C20 C24 C25 -121.4(3) . . . . ?
C15 C20 C24 C26 114.1(3) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
C16 C15 C20 C24 179.1(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C16 C21 C22 -49.5(4) . . . . ?
C17 C16 C21 C23 75.0(4) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C15 1.1(5) . . . . ?
C18 C19 C20 C24 -178.8(3) . . . . ?
C19 C20 C24 C25 58.5(4) . . . . ?
C19 C20 C24 C26 -66.0(4) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
C20 C15 C16 C21 177.2(3) . . . . ?
C21 C16 C17 C18 -176.5(3) . . . . ?
C27 O2 C30 C29 21.2(4) . . . . ?
C27 C28 C29 C30 -24.0(4) . . . . ?
C28 C29 C30 O2 2.2(5) . . . . ?
C30 O2 C27 C28 -36.6(4) . . . . ?
C31 O1 C34 C33A 24.6(9) . . . . ?
C31 O1 C34 C33B -16.7(12) . . . . ?
C31 C32 C33A C34 25.6(11) . . . . ?
C31 C32 C33B C34 -35.6(15) . . . . ?
C34 O1 C31 C32 -7.0(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_ss15
_database_code_depnum_ccdc_archive 'CCDC 2123128'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 Cl N2 O3 Si Y'
_chemical_formula_sum            'C38 H64 Cl N2 O3 Si Y'
_chemical_formula_weight         749.36
_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'
Cl Cl 0.1484 0.1585 '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                   10.178(3)
_cell_length_b                   12.127(3)
_cell_length_c                   16.974(4)
_cell_angle_alpha                97.009(8)
_cell_angle_beta                 96.301(7)
_cell_angle_gamma                106.915(7)
_cell_volume                     1966.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.8481.
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    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15308
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.405
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_min         1.223
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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           35.0
_diffrn_source_power             1.75
_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                3974
_reflns_number_total             6425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      0.974
_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)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C38, C37A, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37A)=Sof(H37B)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(H36A)=Sof(H36B)=Sof(H38A)=Sof(H38B)=Sof(C37A)=Sof(H37C)=Sof(H37D)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24)
4.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36C,H36D), C36(H36A,H36B), C37B(H37A,H37B), C38(H38C,H38D), C38(H38A,
 H38B), C37A(H37C,H37D)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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 0.77632(5) 0.34405(4) 0.79290(3) 0.01584(15) Uani 1 1 d . . . . .
Cl1 Cl 0.80248(12) 0.47282(11) 0.92918(7) 0.0297(3) Uani 1 1 d . . . . .
Si1 Si 0.51592(13) 0.34368(11) 0.69697(7) 0.0186(3) Uani 1 1 d . . . . .
O1 O 1.0073(3) 0.4693(3) 0.78858(17) 0.0238(8) Uani 1 1 d . . . . .
O2 O 0.8121(3) 0.2050(3) 0.87780(17) 0.0220(8) Uani 1 1 d . . . . .
O3 O 0.8769(3) 0.2197(3) 0.71615(16) 0.0229(8) Uani 1 1 d . . . . .
N1 N 0.6845(3) 0.4282(3) 0.69875(19) 0.0144(9) Uani 1 1 d . . . . .
N2 N 0.5501(3) 0.2453(3) 0.7555(2) 0.0148(9) Uani 1 1 d . . . . .
C1 C 0.4031(4) 0.4230(4) 0.7431(3) 0.0269(13) Uani 1 1 d . . . . .
H1A H 0.449948 0.465483 0.796384 0.040 Uiso 1 1 calc R U . . .
H1B H 0.314456 0.366674 0.748045 0.040 Uiso 1 1 calc R U . . .
H1C H 0.385920 0.478426 0.708849 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4107(5) 0.2768(4) 0.5954(3) 0.0299(13) Uani 1 1 d . . . . .
H2A H 0.393624 0.338530 0.567375 0.045 Uiso 1 1 calc R U . . .
H2B H 0.321723 0.222179 0.601761 0.045 Uiso 1 1 calc R U . . .
H2C H 0.461732 0.234908 0.564037 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7274(4) 0.5282(4) 0.6615(3) 0.0158(11) Uani 1 1 d . . . . .
C4 C 0.7524(4) 0.5189(4) 0.5806(3) 0.0176(11) Uani 1 1 d . . . . .
C5 C 0.8103(4) 0.6195(4) 0.5494(3) 0.0219(12) Uani 1 1 d . . . . .
H5 H 0.829742 0.611822 0.495860 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8407(5) 0.7292(4) 0.5921(3) 0.0294(13) Uani 1 1 d . . . . .
H6 H 0.881698 0.796383 0.569275 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8102(5) 0.7398(4) 0.6691(3) 0.0276(13) Uani 1 1 d . . . . .
H7 H 0.828547 0.815554 0.699091 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7531(4) 0.6425(4) 0.7041(2) 0.0166(11) Uani 1 1 d . . . . .
C9 C 0.7172(5) 0.4024(4) 0.5256(3) 0.0242(12) Uani 1 1 d . . . . .
H9 H 0.675948 0.339350 0.556714 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6087(5) 0.3937(4) 0.4523(3) 0.0328(14) Uani 1 1 d . . . . .
H10A H 0.649671 0.449957 0.418128 0.049 Uiso 1 1 calc R U . . .
H10B H 0.527825 0.411161 0.470685 0.049 Uiso 1 1 calc R U . . .
H10C H 0.579484 0.314528 0.421575 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8448(5) 0.3791(4) 0.4958(3) 0.0330(14) Uani 1 1 d . . . . .
H11A H 0.818942 0.298712 0.467469 0.050 Uiso 1 1 calc R U . . .
H11B H 0.917300 0.390341 0.541767 0.050 Uiso 1 1 calc R U . . .
H11C H 0.879896 0.433485 0.459194 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7204(4) 0.6632(4) 0.7892(2) 0.0201(12) Uani 1 1 d . . . . .
H12 H 0.683710 0.585506 0.806388 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8478(5) 0.7353(4) 0.8494(3) 0.0283(13) Uani 1 1 d . . . . .
H13A H 0.920049 0.696809 0.848399 0.042 Uiso 1 1 calc R U . . .
H13B H 0.822241 0.742122 0.903378 0.042 Uiso 1 1 calc R U . . .
H13C H 0.882934 0.813360 0.835124 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6066(5) 0.7241(4) 0.7909(3) 0.0324(13) Uani 1 1 d . . . . .
H14A H 0.643489 0.803642 0.779385 0.049 Uiso 1 1 calc R U . . .
H14B H 0.577780 0.727261 0.844099 0.049 Uiso 1 1 calc R U . . .
H14C H 0.526454 0.680052 0.750212 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4391(4) 0.1554(4) 0.7737(3) 0.0187(11) Uani 1 1 d . . . . .
C16 C 0.3818(5) 0.1682(4) 0.8459(3) 0.0217(12) Uani 1 1 d . . . . .
C17 C 0.2735(5) 0.0768(5) 0.8605(3) 0.0360(14) Uani 1 1 d . . . . .
H17 H 0.235828 0.086185 0.908734 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2180(5) -0.0271(5) 0.8080(3) 0.0410(15) Uani 1 1 d . . . . .
H18 H 0.142624 -0.087679 0.819160 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2756(5) -0.0404(4) 0.7387(3) 0.0355(14) Uani 1 1 d . . . . .
H19 H 0.239248 -0.112091 0.702428 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3839(5) 0.0467(4) 0.7202(3) 0.0217(12) Uani 1 1 d . . . . .
C21 C 0.4402(5) 0.2775(4) 0.9081(3) 0.0235(12) Uani 1 1 d . . . . .
H21 H 0.504545 0.338394 0.883576 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5245(5) 0.2524(5) 0.9811(3) 0.0380(14) Uani 1 1 d . . . . .
H22A H 0.565205 0.324362 1.020082 0.057 Uiso 1 1 calc R U . . .
H22B H 0.598806 0.223747 0.963366 0.057 Uiso 1 1 calc R U . . .
H22C H 0.463060 0.193125 1.006127 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3277(5) 0.3259(5) 0.9357(3) 0.0434(15) Uani 1 1 d . . . . .
H23A H 0.268945 0.270724 0.964696 0.065 Uiso 1 1 calc R U . . .
H23B H 0.270600 0.337230 0.888797 0.065 Uiso 1 1 calc R U . . .
H23C H 0.370967 0.400906 0.971223 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4427(5) 0.0200(4) 0.6440(3) 0.0267(13) Uani 1 1 d . . . . .
H24 H 0.509022 0.094497 0.634714 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3306(5) -0.0267(5) 0.5692(3) 0.0462(16) Uani 1 1 d . . . . .
H25A H 0.268707 -0.103237 0.574606 0.069 Uiso 1 1 calc R U . . .
H25B H 0.375082 -0.034360 0.521322 0.069 Uiso 1 1 calc R U . . .
H25C H 0.276677 0.027771 0.564006 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5245(6) -0.0661(4) 0.6549(3) 0.0414(15) Uani 1 1 d . . . . .
H26A H 0.605078 -0.029936 0.696916 0.062 Uiso 1 1 calc R U . . .
H26B H 0.556186 -0.086832 0.604258 0.062 Uiso 1 1 calc R U . . .
H26C H 0.464670 -0.136694 0.670395 0.062 Uiso 1 1 calc R U . . .
C27 C 1.0536(5) 0.5007(4) 0.7148(3) 0.0215(12) Uani 1 1 d . . . . .
H27A H 0.973457 0.489484 0.672636 0.026 Uiso 1 1 calc R U . . .
H27B H 1.111109 0.452902 0.695405 0.026 Uiso 1 1 calc R U . . .
C28 C 1.1379(5) 0.6273(4) 0.7359(3) 0.0321(13) Uani 1 1 d . . . . .
H28A H 1.078208 0.678102 0.729637 0.039 Uiso 1 1 calc R U . . .
H28B H 1.211319 0.647082 0.701655 0.039 Uiso 1 1 calc R U . . .
C29 C 1.2008(5) 0.6407(5) 0.8232(3) 0.0385(14) Uani 1 1 d . . . . .
H29A H 1.299458 0.643083 0.827501 0.046 Uiso 1 1 calc R U . . .
H29B H 1.195560 0.713503 0.854200 0.046 Uiso 1 1 calc R U . . .
C30 C 1.1175(5) 0.5369(4) 0.8538(3) 0.0339(14) Uani 1 1 d . . . . .
H30A H 1.176733 0.489377 0.870427 0.041 Uiso 1 1 calc R U . . .
H30B H 1.077176 0.561685 0.900848 0.041 Uiso 1 1 calc R U . . .
C31 C 0.9041(5) 0.2302(4) 0.9547(3) 0.0289(13) Uani 1 1 d . . . . .
H31A H 0.868036 0.271534 0.996989 0.035 Uiso 1 1 calc R U . . .
H31B H 0.998788 0.278958 0.950079 0.035 Uiso 1 1 calc R U . . .
C32 C 0.9055(5) 0.1130(4) 0.9734(3) 0.0396(15) Uani 1 1 d . . . . .
H32A H 0.923999 0.114379 1.032087 0.047 Uiso 1 1 calc R U . . .
H32B H 0.976133 0.086518 0.947645 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7597(5) 0.0357(4) 0.9381(3) 0.0353(14) Uani 1 1 d . . . . .
H33A H 0.755257 -0.047549 0.927586 0.042 Uiso 1 1 calc R U . . .
H33B H 0.691952 0.044719 0.974064 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7339(5) 0.0814(4) 0.8609(3) 0.0281(13) Uani 1 1 d . . . . .
H34A H 0.767105 0.040853 0.816688 0.034 Uiso 1 1 calc R U . . .
H34B H 0.633644 0.070017 0.845472 0.034 Uiso 1 1 calc R U . . .
C35 C 1.0058(5) 0.1965(5) 0.7459(3) 0.0314(14) Uani 1 1 d . . . . .
H35A H 0.992670 0.152087 0.791191 0.038 Uiso 1 1 calc R U . . .
H35B H 1.082301 0.270474 0.764251 0.038 Uiso 1 1 calc R U . . .
C36 C 1.0368(6) 0.1270(6) 0.6767(3) 0.062(2) Uani 1 1 d . . . . .
H36C H 1.113213 0.176936 0.653354 0.075 Uiso 0.24(3) 1 calc R U P A 2
H36D H 1.066829 0.062243 0.694561 0.075 Uiso 0.24(3) 1 calc R U P A 2
H36A H 1.137902 0.152146 0.674713 0.075 Uiso 0.76(3) 1 calc R U P A 1
H36B H 1.006962 0.043115 0.681448 0.075 Uiso 0.76(3) 1 calc R U P A 1
C37B C 0.917(3) 0.082(3) 0.6186(17) 0.019(8) Uiso 0.24(3) 1 d . . P A 2
H37A H 0.862438 0.002981 0.626361 0.023 Uiso 0.24(3) 1 calc R U P A 2
H37B H 0.941940 0.077349 0.563772 0.023 Uiso 0.24(3) 1 calc R U P A 2
C38 C 0.8348(5) 0.1689(4) 0.6319(3) 0.0300(13) Uani 1 1 d . . . . .
H38C H 0.858623 0.229704 0.597269 0.036 Uiso 0.24(3) 1 calc R U P A 2
H38D H 0.733498 0.128358 0.620086 0.036 Uiso 0.24(3) 1 calc R U P A 2
H38A H 0.805005 0.223727 0.600769 0.036 Uiso 0.76(3) 1 calc R U P A 1
H38B H 0.757067 0.095252 0.624982 0.036 Uiso 0.76(3) 1 calc R U P A 1
C37A C 0.9616(15) 0.1462(19) 0.6048(5) 0.059(5) Uani 0.76(3) 1 d . . P A 1
H37C H 0.935394 0.076431 0.562482 0.071 Uiso 0.76(3) 1 calc R U P A 1
H37D H 1.018194 0.214144 0.583677 0.071 Uiso 0.76(3) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Cl1 2.5695(13) . ?
Y1 Si1 2.9530(14) . ?
Y1 O1 2.413(3) . ?
Y1 O2 2.426(3) . ?
Y1 O3 2.394(3) . ?
Y1 N1 2.257(3) . ?
Y1 N2 2.242(3) . ?
Si1 N1 1.719(4) . ?
Si1 N2 1.729(4) . ?
Si1 C1 1.874(4) . ?
Si1 C2 1.878(4) . ?
O1 C27 1.441(5) . ?
O1 C30 1.459(5) . ?
O2 C31 1.463(5) . ?
O2 C34 1.454(5) . ?
O3 C35 1.470(5) . ?
O3 C38 1.452(5) . ?
N1 C3 1.414(5) . ?
N2 C15 1.415(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.421(6) . ?
C3 C8 1.420(6) . ?
C4 C5 1.387(6) . ?
C4 C9 1.519(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(6) . ?
C8 C12 1.525(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.542(6) . ?
C9 C11 1.531(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.524(6) . ?
C12 C14 1.544(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.424(6) . ?
C15 C20 1.429(6) . ?
C16 C17 1.386(7) . ?
C16 C21 1.512(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(7) . ?
C20 C24 1.523(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.541(6) . ?
C21 C23 1.522(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.537(6) . ?
C24 C26 1.528(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.501(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.486(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.498(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.516(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.511(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.478(6) . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37B 1.40(2) . ?
C36 C37A 1.449(10) . ?
C37B H37A 0.9900 . ?
C37B H37B 0.9900 . ?
C37B C38 1.54(2) . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37A 1.504(10) . ?
C37A H37C 0.9900 . ?
C37A H37D 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
Cl1 Y1 Si1 107.20(4) . . ?
O1 Y1 Cl1 84.15(7) . . ?
O1 Y1 Si1 126.54(8) . . ?
O1 Y1 O2 104.53(10) . . ?
O2 Y1 Cl1 82.35(7) . . ?
O2 Y1 Si1 128.43(8) . . ?
O3 Y1 Cl1 144.24(7) . . ?
O3 Y1 Si1 108.50(7) . . ?
O3 Y1 O1 76.35(10) . . ?
O3 Y1 O2 74.14(10) . . ?
N1 Y1 Cl1 107.11(9) . . ?
N1 Y1 Si1 35.44(9) . . ?
N1 Y1 O1 91.10(12) . . ?
N1 Y1 O2 162.65(11) . . ?
N1 Y1 O3 102.99(11) . . ?
N2 Y1 Cl1 107.68(9) . . ?
N2 Y1 Si1 35.66(9) . . ?
N2 Y1 O1 160.35(11) . . ?
N2 Y1 O2 92.79(11) . . ?
N2 Y1 O3 100.12(11) . . ?
N2 Y1 N1 70.64(13) . . ?
N1 Si1 Y1 49.59(12) . . ?
N1 Si1 N2 97.97(17) . . ?
N1 Si1 C1 114.6(2) . . ?
N1 Si1 C2 116.7(2) . . ?
N2 Si1 Y1 49.11(12) . . ?
N2 Si1 C1 111.24(19) . . ?
N2 Si1 C2 115.2(2) . . ?
C1 Si1 Y1 119.43(15) . . ?
C1 Si1 C2 101.7(2) . . ?
C2 Si1 Y1 138.76(15) . . ?
C27 O1 Y1 122.6(2) . . ?
C27 O1 C30 106.9(3) . . ?
C30 O1 Y1 130.1(3) . . ?
C31 O2 Y1 127.2(3) . . ?
C34 O2 Y1 123.3(2) . . ?
C34 O2 C31 109.4(3) . . ?
C35 O3 Y1 123.6(2) . . ?
C38 O3 Y1 126.9(2) . . ?
C38 O3 C35 109.0(3) . . ?
Si1 N1 Y1 94.97(17) . . ?
C3 N1 Y1 137.9(3) . . ?
C3 N1 Si1 126.0(3) . . ?
Si1 N2 Y1 95.23(16) . . ?
C15 N2 Y1 143.4(3) . . ?
C15 N2 Si1 119.9(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 121.4(4) . . ?
N1 C3 C8 121.6(4) . . ?
C8 C3 C4 117.0(4) . . ?
C3 C4 C9 122.7(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 C9 117.9(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.0(4) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(5) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(5) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C12 121.8(4) . . ?
C7 C8 C3 120.5(4) . . ?
C7 C8 C12 117.7(4) . . ?
C4 C9 H9 107.9 . . ?
C4 C9 C10 111.3(4) . . ?
C4 C9 C11 112.9(4) . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C11 C9 C10 108.8(4) . . ?
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 . . ?
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 . . ?
C8 C12 H12 108.0 . . ?
C8 C12 C14 110.5(4) . . ?
C13 C12 C8 112.8(4) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C14 109.4(4) . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 121.8(4) . . ?
N2 C15 C20 120.1(4) . . ?
C16 C15 C20 118.0(4) . . ?
C15 C16 C21 121.3(4) . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 C21 119.5(4) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 C16 122.9(5) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 118.0(5) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.4(5) . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C24 122.8(4) . . ?
C19 C20 C15 119.6(4) . . ?
C19 C20 C24 117.6(5) . . ?
C16 C21 H21 108.2 . . ?
C16 C21 C22 109.9(4) . . ?
C16 C21 C23 112.5(4) . . ?
C22 C21 H21 108.2 . . ?
C23 C21 H21 108.2 . . ?
C23 C21 C22 109.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.7 . . ?
C20 C24 C25 113.0(4) . . ?
C20 C24 C26 110.3(4) . . ?
C25 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C26 C24 C25 110.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 110.8 . . ?
O1 C27 H27B 110.8 . . ?
O1 C27 C28 104.8(4) . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
C27 C28 C29 104.1(4) . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 C28 105.8(4) . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
O1 C30 C29 107.1(4) . . ?
O1 C30 H30A 110.3 . . ?
O1 C30 H30B 110.3 . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
O2 C31 H31A 110.8 . . ?
O2 C31 H31B 110.8 . . ?
O2 C31 C32 104.8(4) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C31 C32 C33 102.6(4) . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
C32 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C34 C33 C32 102.2(4) . . ?
C34 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
O2 C34 C33 105.2(4) . . ?
O2 C34 H34A 110.7 . . ?
O2 C34 H34B 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O3 C35 H35A 110.7 . . ?
O3 C35 H35B 110.7 . . ?
O3 C35 C36 105.2(4) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C35 C36 H36C 109.8 . . ?
C35 C36 H36D 109.8 . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36C C36 H36D 108.3 . . ?
H36A C36 H36B 108.5 . . ?
C37B C36 C35 109.2(10) . . ?
C37B C36 H36C 109.8 . . ?
C37B C36 H36D 109.8 . . ?
C37A C36 C35 107.4(5) . . ?
C37A C36 H36A 110.2 . . ?
C37A C36 H36B 110.2 . . ?
C36 C37B H37A 110.8 . . ?
C36 C37B H37B 110.8 . . ?
C36 C37B C38 104.6(15) . . ?
H37A C37B H37B 108.9 . . ?
C38 C37B H37A 110.8 . . ?
C38 C37B H37B 110.8 . . ?
O3 C38 C37B 104.3(10) . . ?
O3 C38 H38C 110.9 . . ?
O3 C38 H38D 110.9 . . ?
O3 C38 H38A 110.7 . . ?
O3 C38 H38B 110.7 . . ?
O3 C38 C37A 105.1(5) . . ?
C37B C38 H38C 110.9 . . ?
C37B C38 H38D 110.9 . . ?
H38C C38 H38D 108.9 . . ?
H38A C38 H38B 108.8 . . ?
C37A C38 H38A 110.7 . . ?
C37A C38 H38B 110.7 . . ?
C36 C37A C38 104.2(8) . . ?
C36 C37A H37C 110.9 . . ?
C36 C37A H37D 110.9 . . ?
C38 C37A H37C 110.9 . . ?
C38 C37A H37D 110.9 . . ?
H37C C37A H37D 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 Si1 N1 C3 -169.6(4) . . . . ?
Y1 Si1 N2 C15 169.5(4) . . . . ?
Y1 O1 C27 C28 139.9(3) . . . . ?
Y1 O1 C30 C29 -150.3(3) . . . . ?
Y1 O2 C31 C32 -170.2(3) . . . . ?
Y1 O2 C34 C33 -164.8(3) . . . . ?
Y1 O3 C35 C36 -174.0(4) . . . . ?
Y1 O3 C38 C37B -170.7(15) . . . . ?
Y1 O3 C38 C37A 155.5(10) . . . . ?
Y1 N1 C3 C4 107.5(4) . . . . ?
Y1 N1 C3 C8 -69.8(5) . . . . ?
Y1 N2 C15 C16 67.7(6) . . . . ?
Y1 N2 C15 C20 -110.3(5) . . . . ?
Si1 N1 C3 C4 -88.0(4) . . . . ?
Si1 N1 C3 C8 94.7(4) . . . . ?
Si1 N2 C15 C16 -94.5(4) . . . . ?
Si1 N2 C15 C20 87.5(4) . . . . ?
O1 C27 C28 C29 31.3(5) . . . . ?
O2 C31 C32 C33 -33.3(5) . . . . ?
O3 C35 C36 C37B -16.7(19) . . . . ?
O3 C35 C36 C37A 20.0(12) . . . . ?
O3 C38 C37A C36 28.5(15) . . . . ?
N1 Si1 N2 Y1 9.25(16) . . . . ?
N1 Si1 N2 C15 178.7(3) . . . . ?
N1 C3 C4 C5 -172.2(4) . . . . ?
N1 C3 C4 C9 8.2(6) . . . . ?
N1 C3 C8 C7 172.7(4) . . . . ?
N1 C3 C8 C12 -7.1(6) . . . . ?
N2 Si1 N1 Y1 -9.18(16) . . . . ?
N2 Si1 N1 C3 -178.8(3) . . . . ?
N2 C15 C16 C17 -179.7(4) . . . . ?
N2 C15 C16 C21 -1.9(6) . . . . ?
N2 C15 C20 C19 179.9(4) . . . . ?
N2 C15 C20 C24 2.1(6) . . . . ?
C1 Si1 N1 Y1 108.63(19) . . . . ?
C1 Si1 N1 C3 -61.0(4) . . . . ?
C1 Si1 N2 Y1 -111.15(19) . . . . ?
C1 Si1 N2 C15 58.3(4) . . . . ?
C2 Si1 N1 Y1 -132.62(19) . . . . ?
C2 Si1 N1 C3 57.7(4) . . . . ?
C2 Si1 N2 Y1 133.80(18) . . . . ?
C2 Si1 N2 C15 -56.7(4) . . . . ?
C3 C4 C5 C6 -2.4(6) . . . . ?
C3 C4 C9 C10 118.3(5) . . . . ?
C3 C4 C9 C11 -119.0(5) . . . . ?
C3 C8 C12 C13 121.2(4) . . . . ?
C3 C8 C12 C14 -116.1(4) . . . . ?
C4 C3 C8 C7 -4.8(6) . . . . ?
C4 C3 C8 C12 175.5(4) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C5 C4 C9 C10 -61.3(5) . . . . ?
C5 C4 C9 C11 61.4(5) . . . . ?
C5 C6 C7 C8 1.5(7) . . . . ?
C6 C7 C8 C3 1.4(7) . . . . ?
C6 C7 C8 C12 -178.8(4) . . . . ?
C7 C8 C12 C13 -58.6(5) . . . . ?
C7 C8 C12 C14 64.1(5) . . . . ?
C8 C3 C4 C5 5.2(6) . . . . ?
C8 C3 C4 C9 -174.4(4) . . . . ?
C9 C4 C5 C6 177.1(4) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C15 C16 C21 C22 -105.8(5) . . . . ?
C15 C16 C21 C23 131.7(5) . . . . ?
C15 C20 C24 C25 -129.6(5) . . . . ?
C15 C20 C24 C26 106.5(5) . . . . ?
C16 C15 C20 C19 1.8(6) . . . . ?
C16 C15 C20 C24 -176.0(4) . . . . ?
C16 C17 C18 C19 1.2(8) . . . . ?
C17 C16 C21 C22 72.1(5) . . . . ?
C17 C16 C21 C23 -50.5(6) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C18 C19 C20 C15 -0.5(7) . . . . ?
C18 C19 C20 C24 177.4(4) . . . . ?
C19 C20 C24 C25 52.5(6) . . . . ?
C19 C20 C24 C26 -71.4(5) . . . . ?
C20 C15 C16 C17 -1.6(6) . . . . ?
C20 C15 C16 C21 176.2(4) . . . . ?
C21 C16 C17 C18 -177.7(4) . . . . ?
C27 O1 C30 C29 22.7(5) . . . . ?
C27 C28 C29 C30 -17.4(5) . . . . ?
C28 C29 C30 O1 -2.5(5) . . . . ?
C30 O1 C27 C28 -33.8(4) . . . . ?
C31 O2 C34 C33 11.3(5) . . . . ?
C31 C32 C33 C34 39.6(5) . . . . ?
C32 C33 C34 O2 -31.5(5) . . . . ?
C34 O2 C31 C32 14.0(5) . . . . ?
C35 O3 C38 C37B 17.2(16) . . . . ?
C35 O3 C38 C37A -16.6(11) . . . . ?
C35 C36 C37B C38 27(3) . . . . ?
C35 C36 C37A C38 -30.0(16) . . . . ?
C36 C37B C38 O3 -27(3) . . . . ?
C38 O3 C35 C36 -1.6(6) . . . . ?

_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_bdn60
_database_code_depnum_ccdc_archive 'CCDC 2123126'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H88 Cl2 N4 O4 Si2 Y2'
_chemical_formula_sum            'C56 H88 Cl2 N4 O4 Si2 Y2'
_chemical_formula_weight         1186.20
_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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.2844(15)
_cell_length_b                   15.8628(15)
_cell_length_c                   21.879(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5998.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3729
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.7975.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41594
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.404
_diffrn_reflns_theta_max         24.404
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3181
_reflns_number_total             4931
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.011
_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+4.1131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0941
_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:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.41502(2) 0.50018(2) 0.56985(2) 0.01767(12) Uani 1 1 d . . . . .
Cl1 Cl 0.44542(5) 0.57478(6) 0.46228(5) 0.0247(2) Uani 1 1 d . . . . .
Si1 Si 0.35793(6) 0.62160(6) 0.66151(5) 0.0205(3) Uani 1 1 d . . . . .
O1 O 0.41908(15) 0.37544(16) 0.63067(13) 0.0282(7) Uani 1 1 d . . . . .
O2 O 0.33039(14) 0.41761(16) 0.50833(12) 0.0262(7) Uani 1 1 d . . . . .
N1 N 0.31080(16) 0.54819(18) 0.61753(14) 0.0191(8) Uani 1 1 d . . . . .
N2 N 0.44849(17) 0.60836(18) 0.62903(14) 0.0200(8) Uani 1 1 d . . . . .
C1 C 0.3130(2) 0.7285(2) 0.6570(2) 0.0341(11) Uani 1 1 d . . . . .
H1A H 0.346483 0.769568 0.677475 0.051 Uiso 1 1 calc R U . . .
H1B H 0.262316 0.727534 0.677033 0.051 Uiso 1 1 calc R U . . .
H1C H 0.306618 0.744542 0.614002 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3600(2) 0.6030(2) 0.74624(18) 0.0269(10) Uani 1 1 d . . . . .
H2A H 0.373870 0.544188 0.754371 0.040 Uiso 1 1 calc R U . . .
H2B H 0.308849 0.614895 0.763512 0.040 Uiso 1 1 calc R U . . .
H2C H 0.398424 0.640337 0.765066 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2300(2) 0.5445(2) 0.60910(18) 0.0178(9) Uani 1 1 d . . . . .
C4 C 0.1824(2) 0.4968(2) 0.64814(17) 0.0205(9) Uani 1 1 d . . . . .
C5 C 0.1026(2) 0.4930(2) 0.63775(18) 0.0249(10) Uani 1 1 d . . . . .
H5 H 0.071705 0.458504 0.663524 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0671(2) 0.5378(3) 0.5910(2) 0.0268(10) Uani 1 1 d . . . . .
C7 C 0.1149(2) 0.5832(2) 0.55221(18) 0.0250(10) Uani 1 1 d . . . . .
H7 H 0.092030 0.613444 0.519345 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1948(2) 0.5865(2) 0.55930(17) 0.0193(9) Uani 1 1 d . . . . .
C9 C 0.2175(2) 0.4484(2) 0.69993(19) 0.0263(10) Uani 1 1 d . . . . .
H9A H 0.259241 0.412524 0.684379 0.039 Uiso 1 1 calc R U . . .
H9B H 0.177770 0.413110 0.719126 0.039 Uiso 1 1 calc R U . . .
H9C H 0.238387 0.487830 0.730179 0.039 Uiso 1 1 calc R U . . .
C10 C -0.0196(2) 0.5363(3) 0.5829(2) 0.0364(12) Uani 1 1 d . . . . .
H10A H -0.034741 0.483907 0.562396 0.055 Uiso 1 1 calc R U . . .
H10B H -0.035613 0.584609 0.558033 0.055 Uiso 1 1 calc R U . . .
H10C H -0.044703 0.539335 0.623002 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2430(2) 0.6308(2) 0.51202(18) 0.0273(10) Uani 1 1 d . . . . .
H11A H 0.280565 0.667588 0.532347 0.041 Uiso 1 1 calc R U . . .
H11B H 0.209338 0.664698 0.485662 0.041 Uiso 1 1 calc R U . . .
H11C H 0.270479 0.588966 0.487210 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5121(2) 0.6624(2) 0.64077(18) 0.0197(9) Uani 1 1 d . . . . .
C13 C 0.5217(2) 0.7398(2) 0.60950(19) 0.0240(10) Uani 1 1 d . . . . .
C14 C 0.5861(2) 0.7890(3) 0.6217(2) 0.0305(11) Uani 1 1 d . . . . .
H14 H 0.591045 0.841309 0.600836 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6434(2) 0.7664(3) 0.6623(2) 0.0308(11) Uani 1 1 d . . . . .
C16 C 0.6339(2) 0.6903(3) 0.6925(2) 0.0314(11) Uani 1 1 d . . . . .
H16 H 0.671922 0.673174 0.721316 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5707(2) 0.6381(2) 0.68212(18) 0.0243(10) Uani 1 1 d . . . . .
C18 C 0.4641(2) 0.7694(2) 0.5626(2) 0.0325(11) Uani 1 1 d . . . . .
H18A H 0.432692 0.721535 0.548915 0.049 Uiso 1 1 calc R U . . .
H18B H 0.491728 0.793435 0.527526 0.049 Uiso 1 1 calc R U . . .
H18C H 0.430513 0.812398 0.580652 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7146(3) 0.8203(3) 0.6718(2) 0.0514(14) Uani 1 1 d . . . . .
H19A H 0.749802 0.813043 0.637045 0.077 Uiso 1 1 calc R U . . .
H19B H 0.740780 0.803062 0.709479 0.077 Uiso 1 1 calc R U . . .
H19C H 0.699306 0.879593 0.674869 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5666(2) 0.5540(3) 0.7128(2) 0.0375(12) Uani 1 1 d . . . . .
H20A H 0.519403 0.550786 0.737473 0.056 Uiso 1 1 calc R U . . .
H20B H 0.611887 0.546650 0.739244 0.056 Uiso 1 1 calc R U . . .
H20C H 0.565902 0.509440 0.681777 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4325(2) 0.2891(2) 0.6101(2) 0.0344(12) Uani 1 1 d . . . . .
H21A H 0.450885 0.288459 0.567254 0.041 Uiso 1 1 calc R U . . .
H21B H 0.384362 0.255510 0.612875 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4939(3) 0.2542(3) 0.6527(2) 0.0526(14) Uani 1 1 d . . . . .
H22A H 0.544325 0.249992 0.631495 0.063 Uiso 1 1 calc R U . . .
H22B H 0.479024 0.197552 0.667620 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4986(3) 0.3163(3) 0.7055(2) 0.0409(12) Uani 1 1 d . . . . .
H23A H 0.495590 0.286756 0.745239 0.049 Uiso 1 1 calc R U . . .
H23B H 0.547398 0.348977 0.703819 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4295(2) 0.3730(3) 0.6962(2) 0.0353(11) Uani 1 1 d . . . . .
H24A H 0.383126 0.349475 0.716612 0.042 Uiso 1 1 calc R U . . .
H24B H 0.439611 0.430084 0.712614 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2701(2) 0.3652(2) 0.5348(2) 0.0288(11) Uani 1 1 d . . . . .
H25A H 0.256697 0.385074 0.576414 0.035 Uiso 1 1 calc R U . . .
H25B H 0.287211 0.305773 0.537365 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2019(2) 0.3735(3) 0.4927(2) 0.0338(11) Uani 1 1 d . . . . .
H26A H 0.164607 0.415464 0.508674 0.041 Uiso 1 1 calc R U . . .
H26B H 0.175160 0.318724 0.487994 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2357(3) 0.4025(4) 0.4323(2) 0.0565(15) Uani 1 1 d . . . . .
H27A H 0.223559 0.361683 0.399428 0.068 Uiso 1 1 calc R U . . .
H27B H 0.214834 0.458359 0.420730 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3207(3) 0.4073(3) 0.44261(19) 0.0398(12) Uani 1 1 d . . . . .
H28A H 0.346322 0.355004 0.428425 0.048 Uiso 1 1 calc R U . . .
H28B H 0.343118 0.455791 0.420374 0.048 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 Cl1 2.7797(10) 5_666 ?
Y1 Cl1 2.6863(11) . ?
Y1 Si1 2.9504(11) . ?
Y1 O1 2.386(3) . ?
Y1 O2 2.381(3) . ?
Y1 N1 2.217(3) . ?
Y1 N2 2.226(3) . ?
Si1 N1 1.716(3) . ?
Si1 N2 1.732(3) . ?
Si1 C1 1.868(4) . ?
Si1 C2 1.877(4) . ?
O1 C21 1.460(4) . ?
O1 C24 1.446(5) . ?
O2 C25 1.454(4) . ?
O2 C28 1.457(5) . ?
N1 C3 1.410(4) . ?
N2 C12 1.417(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.408(5) . ?
C3 C8 1.414(5) . ?
C4 C5 1.398(5) . ?
C4 C9 1.497(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 C7 1.386(6) . ?
C6 C10 1.509(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(5) . ?
C8 C11 1.502(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.416(5) . ?
C12 C17 1.412(5) . ?
C13 C14 1.385(5) . ?
C13 C18 1.505(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 C16 1.386(6) . ?
C15 C19 1.512(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C17 C20 1.495(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.520(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.509(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.501(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.487(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 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
Cl1 Y1 Cl1 78.29(3) . 5_666 ?
Cl1 Y1 Si1 111.93(3) . . ?
Cl1 Y1 Si1 137.85(3) 5_666 . ?
O1 Y1 Cl1 76.16(6) . 5_666 ?
O1 Y1 Cl1 148.03(7) . . ?
O1 Y1 Si1 99.92(7) . . ?
O2 Y1 Cl1 82.36(7) . . ?
O2 Y1 Cl1 98.91(7) . 5_666 ?
O2 Y1 Si1 122.55(7) . . ?
O2 Y1 O1 82.94(9) . . ?
N1 Y1 Cl1 114.83(8) . . ?
N1 Y1 Cl1 166.23(8) . 5_666 ?
N1 Y1 Si1 35.32(8) . . ?
N1 Y1 O1 92.66(10) . . ?
N1 Y1 O2 87.47(10) . . ?
N1 Y1 N2 70.89(11) . . ?
N2 Y1 Cl1 96.84(8) . . ?
N2 Y1 Cl1 104.56(8) . 5_666 ?
N2 Y1 Si1 35.75(8) . . ?
N2 Y1 O1 107.90(10) . . ?
N2 Y1 O2 155.87(10) . . ?
Y1 Cl1 Y1 101.71(3) . 5_666 ?
N1 Si1 Y1 48.30(10) . . ?
N1 Si1 N2 96.70(15) . . ?
N1 Si1 C1 112.88(17) . . ?
N1 Si1 C2 117.15(17) . . ?
N2 Si1 Y1 48.67(10) . . ?
N2 Si1 C1 117.65(17) . . ?
N2 Si1 C2 111.65(17) . . ?
C1 Si1 Y1 134.07(15) . . ?
C1 Si1 C2 101.71(19) . . ?
C2 Si1 Y1 124.22(13) . . ?
C21 O1 Y1 127.6(2) . . ?
C24 O1 Y1 125.4(2) . . ?
C24 O1 C21 105.1(3) . . ?
C25 O2 Y1 122.0(2) . . ?
C25 O2 C28 104.3(3) . . ?
C28 O2 Y1 133.7(2) . . ?
Si1 N1 Y1 96.39(13) . . ?
C3 N1 Y1 136.8(2) . . ?
C3 N1 Si1 124.8(2) . . ?
Si1 N2 Y1 95.58(13) . . ?
C12 N2 Y1 140.6(2) . . ?
C12 N2 Si1 123.6(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C8 120.5(3) . . ?
C4 C3 N1 121.4(3) . . ?
C4 C3 C8 118.0(3) . . ?
C3 C4 C9 119.9(3) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 C9 120.0(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C10 121.2(4) . . ?
C7 C6 C5 117.0(4) . . ?
C7 C6 C10 121.8(4) . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C8 122.8(4) . . ?
C8 C7 H7 118.6 . . ?
C3 C8 C11 120.9(3) . . ?
C7 C8 C3 119.7(4) . . ?
C7 C8 C11 119.4(4) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N2 121.9(3) . . ?
C17 C12 N2 120.6(3) . . ?
C17 C12 C13 117.5(3) . . ?
C12 C13 C18 121.5(3) . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 C18 119.1(4) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 C13 123.6(4) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 116.7(4) . . ?
C14 C15 C19 121.7(4) . . ?
C16 C15 C19 121.6(4) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.3(4) . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C20 119.8(3) . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 C20 119.7(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 H21A 110.7 . . ?
O1 C21 H21B 110.7 . . ?
O1 C21 C22 105.3(3) . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C21 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C21 C22 C23 105.5(3) . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 C22 104.0(4) . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
O1 C24 C23 104.3(3) . . ?
O1 C24 H24A 110.9 . . ?
O1 C24 H24B 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 C26 105.5(3) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C25 C26 C27 105.0(3) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 105.3(4) . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
O2 C28 C27 105.6(3) . . ?
O2 C28 H28A 110.6 . . ?
O2 C28 H28B 110.6 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?

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 Si1 N1 C3 -166.4(4) . . . . ?
Y1 Si1 N2 C12 175.9(4) . . . . ?
Y1 O1 C21 C22 131.4(3) . . . . ?
Y1 O1 C24 C23 -124.6(3) . . . . ?
Y1 O2 C25 C26 141.4(3) . . . . ?
Y1 O2 C28 C27 -140.1(3) . . . . ?
Y1 N1 C3 C4 109.5(4) . . . . ?
Y1 N1 C3 C8 -67.9(5) . . . . ?
Y1 N2 C12 C13 91.1(5) . . . . ?
Y1 N2 C12 C17 -85.4(5) . . . . ?
Si1 N1 C3 C4 -90.4(4) . . . . ?
Si1 N1 C3 C8 92.2(4) . . . . ?
Si1 N2 C12 C13 -82.5(4) . . . . ?
Si1 N2 C12 C17 101.1(4) . . . . ?
O1 C21 C22 C23 13.3(5) . . . . ?
O2 C25 C26 C27 21.4(4) . . . . ?
N1 Si1 N2 Y1 -5.57(15) . . . . ?
N1 Si1 N2 C12 170.3(3) . . . . ?
N1 C3 C4 C5 -178.6(3) . . . . ?
N1 C3 C4 C9 0.0(5) . . . . ?
N1 C3 C8 C7 -179.0(3) . . . . ?
N1 C3 C8 C11 4.2(5) . . . . ?
N2 Si1 N1 Y1 5.61(15) . . . . ?
N2 Si1 N1 C3 -160.8(3) . . . . ?
N2 C12 C13 C14 -178.3(3) . . . . ?
N2 C12 C13 C18 0.8(6) . . . . ?
N2 C12 C17 C16 178.5(3) . . . . ?
N2 C12 C17 C20 1.3(6) . . . . ?
C1 Si1 N1 Y1 129.43(17) . . . . ?
C1 Si1 N1 C3 -37.0(4) . . . . ?
C1 Si1 N2 Y1 -125.80(18) . . . . ?
C1 Si1 N2 C12 50.1(4) . . . . ?
C2 Si1 N1 Y1 -112.93(17) . . . . ?
C2 Si1 N1 C3 80.6(3) . . . . ?
C2 Si1 N2 Y1 117.17(16) . . . . ?
C2 Si1 N2 C12 -66.9(3) . . . . ?
C3 C4 C5 C6 -2.6(6) . . . . ?
C4 C3 C8 C7 3.4(5) . . . . ?
C4 C3 C8 C11 -173.4(3) . . . . ?
C4 C5 C6 C7 3.8(6) . . . . ?
C4 C5 C6 C10 -176.7(4) . . . . ?
C5 C6 C7 C8 -1.4(6) . . . . ?
C6 C7 C8 C3 -2.2(6) . . . . ?
C6 C7 C8 C11 174.6(4) . . . . ?
C8 C3 C4 C5 -1.1(5) . . . . ?
C8 C3 C4 C9 177.5(3) . . . . ?
C9 C4 C5 C6 178.8(4) . . . . ?
C10 C6 C7 C8 179.2(4) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C13 C12 C17 C16 1.9(6) . . . . ?
C13 C12 C17 C20 -175.3(4) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C13 C14 C15 C19 177.0(4) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C12 -1.6(6) . . . . ?
C15 C16 C17 C20 175.6(4) . . . . ?
C17 C12 C13 C14 -1.7(6) . . . . ?
C17 C12 C13 C18 177.4(4) . . . . ?
C18 C13 C14 C15 -177.8(4) . . . . ?
C19 C15 C16 C17 -176.8(4) . . . . ?
C21 O1 C24 C23 40.9(4) . . . . ?
C21 C22 C23 C24 10.8(5) . . . . ?
C22 C23 C24 O1 -31.4(4) . . . . ?
C24 O1 C21 C22 -33.7(4) . . . . ?
C25 O2 C28 C27 37.3(4) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C26 C27 C28 O2 -23.4(5) . . . . ?
C28 O2 C25 C26 -36.3(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_ss11
_database_code_depnum_ccdc_archive 'CCDC 2123129'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H112 Cl2 N4 O4 Si2 Tb2'
_chemical_formula_sum            'C68 H112 Cl2 N4 O4 Si2 Tb2'
_chemical_formula_weight         1494.53
_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'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.5890(3)
_cell_length_b                   17.5439(4)
_cell_length_c                   21.9363(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7153.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8547
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0528 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.8723.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24694
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5367
_reflns_number_total             7292
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7292
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.009
_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)+(0.0285P)²+3.1397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C28, C29B, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29A, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(H28A)=Sof(H28B)=Sof(H30A)=Sof(H30B)=Sof(C29A)=Sof(H29C)=Sof(H29D)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24)
4.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28C,H28D), C28(H28A,H28B), C29B(H29A,H29B), C30(H30C,
 H30D), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C29A(H29C,H29D)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
Tb1 Tb 0.47234(2) 0.46651(2) 0.40597(2) 0.02377(6) Uani 1 1 d . . . . .
Cl1 Cl 0.44023(5) 0.57012(5) 0.49304(3) 0.0341(2) Uani 1 1 d . . . . .
Si1 Si 0.35030(5) 0.40231(6) 0.33514(4) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.55128(13) 0.56532(15) 0.36725(10) 0.0411(6) Uani 1 1 d . . . . .
O2 O 0.56472(12) 0.38605(15) 0.36355(9) 0.0371(6) Uani 1 1 d . . . . .
N1 N 0.41069(14) 0.47371(16) 0.31670(10) 0.0274(6) Uani 1 1 d . . . . .
N2 N 0.37906(14) 0.38647(16) 0.40903(11) 0.0281(6) Uani 1 1 d . . . . .
C1 C 0.2553(2) 0.4339(3) 0.32178(17) 0.0569(12) Uani 1 1 d . . . . .
H1A H 0.244593 0.477791 0.347881 0.085 Uiso 1 1 calc R U . . .
H1B H 0.222382 0.392064 0.331532 0.085 Uiso 1 1 calc R U . . .
H1C H 0.249396 0.448421 0.278932 0.085 Uiso 1 1 calc R U . . .
C2 C 0.3548(2) 0.3119(2) 0.28977(15) 0.0500(11) Uani 1 1 d . . . . .
H2A H 0.404448 0.293250 0.289018 0.075 Uiso 1 1 calc R U . . .
H2B H 0.338529 0.321766 0.248009 0.075 Uiso 1 1 calc R U . . .
H2C H 0.323648 0.273426 0.308578 0.075 Uiso 1 1 calc R U . . .
C3 C 0.39109(17) 0.5270(2) 0.27074(14) 0.0318(8) Uani 1 1 d . . . . .
C4 C 0.35625(19) 0.5964(2) 0.28608(15) 0.0399(9) Uani 1 1 d . . . . .
C5 C 0.3344(2) 0.6461(3) 0.24033(17) 0.0523(11) Uani 1 1 d . . . . .
H5 H 0.310053 0.691760 0.251096 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3473(2) 0.6305(3) 0.17951(17) 0.0529(11) Uani 1 1 d . . . . .
H6 H 0.332125 0.665140 0.148782 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3821(2) 0.5648(3) 0.16424(16) 0.0468(10) Uani 1 1 d . . . . .
H7 H 0.391506 0.554556 0.122463 0.056 Uiso 1 1 calc R U . . .
C8 C 0.40422(18) 0.5122(2) 0.20780(14) 0.0356(9) Uani 1 1 d . . . . .
C9 C 0.3431(2) 0.6204(3) 0.35177(17) 0.0557(12) Uani 1 1 d . . . . .
H9 H 0.356981 0.576901 0.378775 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3896(3) 0.6879(3) 0.36833(19) 0.0823(17) Uani 1 1 d . . . . .
H10A H 0.439770 0.676826 0.357888 0.123 Uiso 1 1 calc R U . . .
H10B H 0.385763 0.697750 0.412181 0.123 Uiso 1 1 calc R U . . .
H10C H 0.373379 0.732851 0.345668 0.123 Uiso 1 1 calc R U . . .
C11 C 0.2645(3) 0.6407(4) 0.3653(2) 0.098(2) Uani 1 1 d . . . . .
H11A H 0.252945 0.690015 0.346730 0.147 Uiso 1 1 calc R U . . .
H11B H 0.257316 0.643701 0.409472 0.147 Uiso 1 1 calc R U . . .
H11C H 0.232933 0.601316 0.348265 0.147 Uiso 1 1 calc R U . . .
C12 C 0.4412(2) 0.4405(2) 0.18584(15) 0.0433(9) Uani 1 1 d . . . . .
H12 H 0.449670 0.407136 0.222111 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5144(2) 0.4573(3) 0.15680(17) 0.0537(11) Uani 1 1 d . . . . .
H13A H 0.507412 0.485891 0.118872 0.081 Uiso 1 1 calc R U . . .
H13B H 0.539153 0.409260 0.147899 0.081 Uiso 1 1 calc R U . . .
H13C H 0.543611 0.487624 0.185048 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3956(3) 0.3955(3) 0.14033(18) 0.0670(14) Uani 1 1 d . . . . .
H14A H 0.347820 0.386448 0.157678 0.100 Uiso 1 1 calc R U . . .
H14B H 0.418930 0.346595 0.131694 0.100 Uiso 1 1 calc R U . . .
H14C H 0.390944 0.424731 0.102458 0.100 Uiso 1 1 calc R U . . .
C15 C 0.34765(17) 0.3312(2) 0.44848(13) 0.0295(8) Uani 1 1 d . . . . .
C16 C 0.37999(18) 0.2594(2) 0.45752(14) 0.0335(8) Uani 1 1 d . . . . .
C17 C 0.3492(2) 0.2074(2) 0.49743(15) 0.0416(9) Uani 1 1 d . . . . .
H17 H 0.371928 0.159555 0.503906 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2858(2) 0.2241(2) 0.52804(16) 0.0455(10) Uani 1 1 d . . . . .
H18 H 0.265099 0.187993 0.555080 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2537(2) 0.2929(2) 0.51892(15) 0.0431(10) Uani 1 1 d . . . . .
H19 H 0.210023 0.303581 0.539652 0.052 Uiso 1 1 calc R U . . .
C20 C 0.28254(18) 0.3483(2) 0.48021(14) 0.0336(8) Uani 1 1 d . . . . .
C21 C 0.44814(19) 0.2362(2) 0.42476(16) 0.0397(9) Uani 1 1 d . . . . .
H21 H 0.460978 0.278091 0.395791 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5110(2) 0.2261(3) 0.4688(2) 0.0567(11) Uani 1 1 d . . . . .
H22A H 0.518587 0.273578 0.491542 0.085 Uiso 1 1 calc R U . . .
H22B H 0.554634 0.213616 0.445832 0.085 Uiso 1 1 calc R U . . .
H22C H 0.500168 0.184773 0.497406 0.085 Uiso 1 1 calc R U . . .
C23 C 0.4383(2) 0.1630(3) 0.38751(19) 0.0563(11) Uani 1 1 d . . . . .
H23A H 0.429650 0.120091 0.415156 0.084 Uiso 1 1 calc R U . . .
H23B H 0.481915 0.153236 0.363601 0.084 Uiso 1 1 calc R U . . .
H23C H 0.397203 0.168850 0.359970 0.084 Uiso 1 1 calc R U . . .
C24 C 0.24636(19) 0.4256(2) 0.47521(16) 0.0430(9) Uani 1 1 d . . . . .
H24 H 0.267784 0.452230 0.439246 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2601(2) 0.4750(2) 0.53070(19) 0.0575(12) Uani 1 1 d . . . . .
H25A H 0.239779 0.450318 0.566899 0.086 Uiso 1 1 calc R U . . .
H25B H 0.237374 0.524841 0.524877 0.086 Uiso 1 1 calc R U . . .
H25C H 0.312038 0.481684 0.536181 0.086 Uiso 1 1 calc R U . . .
C26 C 0.1647(2) 0.4194(3) 0.4640(2) 0.0664(13) Uani 1 1 d . . . . .
H26A H 0.155920 0.387453 0.428089 0.100 Uiso 1 1 calc R U . . .
H26B H 0.144811 0.470377 0.456991 0.100 Uiso 1 1 calc R U . . .
H26C H 0.141585 0.396469 0.499662 0.100 Uiso 1 1 calc R U . . .
C27 C 0.5850(2) 0.6310(2) 0.39619(16) 0.0458(10) Uani 1 1 d . . . . .
H27A H 0.613671 0.614916 0.431992 0.055 Uiso 1 1 calc R U . . .
H27B H 0.548177 0.668059 0.409691 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6326(3) 0.6654(3) 0.3483(2) 0.0859(18) Uani 1 1 d . . . . .
H28C H 0.682568 0.646355 0.351654 0.103 Uiso 0.38(2) 1 calc R U P A 2
H28D H 0.632705 0.721728 0.350731 0.103 Uiso 0.38(2) 1 calc R U P A 2
H28A H 0.681031 0.675889 0.365066 0.103 Uiso 0.62(2) 1 calc R U P A 1
H28B H 0.611802 0.713703 0.333049 0.103 Uiso 0.62(2) 1 calc R U P A 1
C29B C 0.5968(16) 0.6377(12) 0.2903(6) 0.065(5) Uani 0.38(2) 1 d . . P A 2
H29A H 0.557456 0.672603 0.278177 0.078 Uiso 0.38(2) 1 calc R U P A 2
H29B H 0.632150 0.634966 0.256587 0.078 Uiso 0.38(2) 1 calc R U P A 2
C30 C 0.5701(3) 0.5667(3) 0.30313(16) 0.0676(15) Uani 1 1 d . . . . .
H30C H 0.606755 0.527273 0.294265 0.081 Uiso 0.38(2) 1 calc R U P A 2
H30D H 0.527075 0.556250 0.277871 0.081 Uiso 0.38(2) 1 calc R U P A 2
H30A H 0.575460 0.514081 0.287426 0.081 Uiso 0.62(2) 1 calc R U P A 1
H30B H 0.532057 0.592672 0.279350 0.081 Uiso 0.62(2) 1 calc R U P A 1
C31 C 0.63885(19) 0.3791(3) 0.38083(18) 0.0626(14) Uani 1 1 d . . . . .
H31A H 0.643867 0.341714 0.414386 0.075 Uiso 1 1 calc R U . . .
H31B H 0.657429 0.428855 0.395110 0.075 Uiso 1 1 calc R U . . .
C32 C 0.6800(2) 0.3532(3) 0.32681(17) 0.0565(12) Uani 1 1 d . . . . .
H32A H 0.701336 0.302297 0.333961 0.068 Uiso 1 1 calc R U . . .
H32B H 0.718891 0.389637 0.316806 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6244(2) 0.3501(3) 0.27599(17) 0.0581(12) Uani 1 1 d . . . . .
H33A H 0.624005 0.398096 0.252206 0.070 Uiso 1 1 calc R U . . .
H33B H 0.633712 0.306872 0.248108 0.070 Uiso 1 1 calc R U . . .
C34 C 0.5563(2) 0.3397(3) 0.30934(17) 0.0532(11) Uani 1 1 d . . . . .
H34A H 0.514953 0.357258 0.284671 0.064 Uiso 1 1 calc R U . . .
H34B H 0.549043 0.285439 0.320196 0.064 Uiso 1 1 calc R U . . .
C29A C 0.6368(8) 0.6072(9) 0.2978(4) 0.064(3) Uani 0.62(2) 1 d . . P A 1
H29C H 0.640953 0.632178 0.257515 0.077 Uiso 0.62(2) 1 calc R U P A 1
H29D H 0.678301 0.572594 0.303677 0.077 Uiso 0.62(2) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Cl1 2.7036(8) . ?
Tb1 Cl1 2.8217(8) 5_666 ?
Tb1 Si1 2.9714(9) . ?
Tb1 O1 2.425(2) . ?
Tb1 O2 2.410(2) . ?
Tb1 N1 2.272(2) . ?
Tb1 N2 2.232(3) . ?
Si1 N1 1.730(3) . ?
Si1 N2 1.729(3) . ?
Si1 C1 1.873(4) . ?
Si1 C2 1.874(4) . ?
O1 C27 1.457(4) . ?
O1 C30 1.450(4) . ?
O2 C31 1.434(4) . ?
O2 C34 1.449(4) . ?
N1 C3 1.422(4) . ?
N2 C15 1.425(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.419(5) . ?
C3 C8 1.426(4) . ?
C4 C5 1.390(5) . ?
C4 C9 1.521(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(5) . ?
C8 C12 1.513(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.510(7) . ?
C9 C11 1.533(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.531(5) . ?
C12 C14 1.529(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.410(5) . ?
C15 C20 1.428(5) . ?
C16 C17 1.387(5) . ?
C16 C21 1.512(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(5) . ?
C20 C24 1.517(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.527(5) . ?
C21 C23 1.534(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.516(5) . ?
C24 C26 1.541(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.500(5) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29B 1.517(18) . ?
C28 C29A 1.509(11) . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B C30 1.370(15) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29A 1.434(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.481(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.521(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.473(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 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
Cl1 Tb1 Cl1 74.08(3) . 5_666 ?
Cl1 Tb1 Si1 139.81(3) 5_666 . ?
Cl1 Tb1 Si1 117.11(3) . . ?
O1 Tb1 Cl1 84.28(6) . . ?
O1 Tb1 Cl1 95.12(6) . 5_666 ?
O1 Tb1 Si1 123.36(6) . . ?
O2 Tb1 Cl1 145.49(5) . . ?
O2 Tb1 Cl1 76.07(5) . 5_666 ?
O2 Tb1 Si1 96.90(6) . . ?
O2 Tb1 O1 81.50(9) . . ?
N1 Tb1 Cl1 168.43(7) . 5_666 ?
N1 Tb1 Cl1 117.39(7) . . ?
N1 Tb1 Si1 35.46(7) . . ?
N1 Tb1 O1 87.91(9) . . ?
N1 Tb1 O2 93.39(8) . . ?
N2 Tb1 Cl1 106.29(7) . 5_666 ?
N2 Tb1 Cl1 103.31(7) . . ?
N2 Tb1 Si1 35.34(6) . . ?
N2 Tb1 O1 158.48(8) . . ?
N2 Tb1 O2 101.34(9) . . ?
N2 Tb1 N1 70.68(9) . . ?
Tb1 Cl1 Tb1 105.92(3) . 5_666 ?
N1 Si1 Tb1 49.64(8) . . ?
N1 Si1 C1 111.14(18) . . ?
N1 Si1 C2 117.37(15) . . ?
N2 Si1 Tb1 48.30(9) . . ?
N2 Si1 N1 97.76(12) . . ?
N2 Si1 C1 119.05(15) . . ?
N2 Si1 C2 110.36(16) . . ?
C1 Si1 Tb1 133.56(15) . . ?
C1 Si1 C2 102.1(2) . . ?
C2 Si1 Tb1 124.37(14) . . ?
C27 O1 Tb1 132.29(19) . . ?
C30 O1 Tb1 119.8(2) . . ?
C30 O1 C27 107.8(3) . . ?
C31 O2 Tb1 129.2(2) . . ?
C31 O2 C34 105.8(3) . . ?
C34 O2 Tb1 124.7(2) . . ?
Si1 N1 Tb1 94.90(11) . . ?
C3 N1 Tb1 140.9(2) . . ?
C3 N1 Si1 118.4(2) . . ?
Si1 N2 Tb1 96.37(12) . . ?
C15 N2 Tb1 139.88(19) . . ?
C15 N2 Si1 123.5(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C8 121.5(3) . . ?
C4 C3 N1 120.8(3) . . ?
C4 C3 C8 117.6(3) . . ?
C3 C4 C9 122.4(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 C9 117.6(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C3 C8 C12 122.5(3) . . ?
C7 C8 C3 119.6(4) . . ?
C7 C8 C12 117.9(3) . . ?
C4 C9 H9 108.0 . . ?
C4 C9 C11 113.6(4) . . ?
C10 C9 C4 110.7(4) . . ?
C10 C9 H9 108.0 . . ?
C10 C9 C11 108.5(4) . . ?
C11 C9 H9 108.0 . . ?
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 . . ?
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 . . ?
C8 C12 H12 107.7 . . ?
C8 C12 C13 112.1(3) . . ?
C8 C12 C14 112.6(3) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C14 C12 C13 108.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C20 120.0(3) . . ?
C16 C15 N2 121.3(3) . . ?
C16 C15 C20 118.7(3) . . ?
C15 C16 C21 122.0(3) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 C21 118.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.6(4) . . ?
C20 C19 H19 118.7 . . ?
C15 C20 C24 121.9(3) . . ?
C19 C20 C15 118.3(4) . . ?
C19 C20 C24 119.7(3) . . ?
C16 C21 H21 107.8 . . ?
C16 C21 C22 111.8(3) . . ?
C16 C21 C23 112.2(3) . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C23 109.3(3) . . ?
C23 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.4 . . ?
C20 C24 C26 112.7(4) . . ?
C25 C24 C20 112.2(3) . . ?
C25 C24 H24 107.4 . . ?
C25 C24 C26 109.5(3) . . ?
C26 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 110.6 . . ?
O1 C27 H27B 110.6 . . ?
O1 C27 C28 105.5(3) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
C27 C28 H28C 111.5 . . ?
C27 C28 H28D 111.5 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C27 C28 C29B 101.5(7) . . ?
C27 C28 C29A 105.8(5) . . ?
H28C C28 H28D 109.3 . . ?
H28A C28 H28B 108.7 . . ?
C29B C28 H28C 111.5 . . ?
C29B C28 H28D 111.5 . . ?
C29A C28 H28A 110.6 . . ?
C29A C28 H28B 110.6 . . ?
C28 C29B H29A 110.5 . . ?
C28 C29B H29B 110.5 . . ?
H29A C29B H29B 108.7 . . ?
C30 C29B C28 106.1(12) . . ?
C30 C29B H29A 110.5 . . ?
C30 C29B H29B 110.5 . . ?
O1 C30 H30C 110.2 . . ?
O1 C30 H30D 110.2 . . ?
O1 C30 H30A 110.3 . . ?
O1 C30 H30B 110.3 . . ?
C29B C30 O1 107.6(7) . . ?
C29B C30 H30C 110.2 . . ?
C29B C30 H30D 110.2 . . ?
H30C C30 H30D 108.5 . . ?
H30A C30 H30B 108.5 . . ?
C29A C30 O1 107.2(5) . . ?
C29A C30 H30A 110.3 . . ?
C29A C30 H30B 110.3 . . ?
O2 C31 H31A 110.1 . . ?
O2 C31 H31B 110.1 . . ?
O2 C31 C32 108.1(3) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
C31 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C31 C32 C33 104.3(3) . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
C32 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
C34 C33 C32 102.9(3) . . ?
C34 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
O2 C34 C33 104.2(3) . . ?
O2 C34 H34A 110.9 . . ?
O2 C34 H34B 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C28 C29A H29C 111.1 . . ?
C28 C29A H29D 111.1 . . ?
C30 C29A C28 103.4(7) . . ?
C30 C29A H29C 111.1 . . ?
C30 C29A H29D 111.1 . . ?
H29C C29A H29D 109.1 . . ?

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
Tb1 Si1 N1 C3 -158.8(3) . . . . ?
Tb1 Si1 N2 C15 -175.3(3) . . . . ?
Tb1 O1 C27 C28 175.1(3) . . . . ?
Tb1 O1 C30 C29B 163.0(15) . . . . ?
Tb1 O1 C30 C29A -156.3(9) . . . . ?
Tb1 O2 C31 C32 -153.6(3) . . . . ?
Tb1 O2 C34 C33 137.9(3) . . . . ?
Tb1 N1 C3 C4 -53.1(5) . . . . ?
Tb1 N1 C3 C8 128.2(3) . . . . ?
Tb1 N2 C15 C16 -73.0(4) . . . . ?
Tb1 N2 C15 C20 106.5(4) . . . . ?
Si1 N1 C3 C4 92.0(3) . . . . ?
Si1 N1 C3 C8 -86.7(3) . . . . ?
Si1 N2 C15 C16 99.8(3) . . . . ?
Si1 N2 C15 C20 -80.8(3) . . . . ?
O1 C27 C28 C29B 24.2(13) . . . . ?
O1 C27 C28 C29A -12.5(9) . . . . ?
O1 C30 C29A C28 -32.7(13) . . . . ?
O2 C31 C32 C33 3.1(5) . . . . ?
N1 Si1 N2 Tb1 -4.64(13) . . . . ?
N1 Si1 N2 C15 -179.9(3) . . . . ?
N1 C3 C4 C5 -176.9(3) . . . . ?
N1 C3 C4 C9 4.7(5) . . . . ?
N1 C3 C8 C7 177.9(3) . . . . ?
N1 C3 C8 C12 -1.6(5) . . . . ?
N2 Si1 N1 Tb1 4.55(13) . . . . ?
N2 Si1 N1 C3 -154.2(2) . . . . ?
N2 C15 C16 C17 178.3(3) . . . . ?
N2 C15 C16 C21 -1.8(5) . . . . ?
N2 C15 C20 C19 -179.5(3) . . . . ?
N2 C15 C20 C24 -2.3(4) . . . . ?
C1 Si1 N1 Tb1 129.86(15) . . . . ?
C1 Si1 N1 C3 -28.9(3) . . . . ?
C1 Si1 N2 Tb1 -124.11(19) . . . . ?
C1 Si1 N2 C15 60.6(3) . . . . ?
C2 Si1 N1 Tb1 -113.22(16) . . . . ?
C2 Si1 N1 C3 88.0(3) . . . . ?
C2 Si1 N2 Tb1 118.42(16) . . . . ?
C2 Si1 N2 C15 -56.9(3) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C3 C4 C9 C10 110.7(4) . . . . ?
C3 C4 C9 C11 -127.0(4) . . . . ?
C3 C8 C12 C13 -114.0(4) . . . . ?
C3 C8 C12 C14 123.0(4) . . . . ?
C4 C3 C8 C7 -0.8(5) . . . . ?
C4 C3 C8 C12 179.7(3) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C4 C9 C10 -67.7(5) . . . . ?
C5 C4 C9 C11 54.6(6) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C6 C7 C8 C3 -0.6(6) . . . . ?
C6 C7 C8 C12 179.0(4) . . . . ?
C7 C8 C12 C13 66.5(4) . . . . ?
C7 C8 C12 C14 -56.5(5) . . . . ?
C8 C3 C4 C5 1.8(5) . . . . ?
C8 C3 C4 C9 -176.5(4) . . . . ?
C9 C4 C5 C6 176.9(4) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C15 C16 C21 C22 114.1(4) . . . . ?
C15 C16 C21 C23 -122.6(4) . . . . ?
C15 C20 C24 C25 -102.4(4) . . . . ?
C15 C20 C24 C26 133.4(3) . . . . ?
C16 C15 C20 C19 0.0(4) . . . . ?
C16 C15 C20 C24 177.1(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C16 C21 C22 -65.9(4) . . . . ?
C17 C16 C21 C23 57.4(4) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 C15 1.0(5) . . . . ?
C18 C19 C20 C24 -176.2(3) . . . . ?
C19 C20 C24 C25 74.7(4) . . . . ?
C19 C20 C24 C26 -49.5(4) . . . . ?
C20 C15 C16 C17 -1.1(5) . . . . ?
C20 C15 C16 C21 178.8(3) . . . . ?
C21 C16 C17 C18 -178.6(3) . . . . ?
C27 O1 C30 C29B -14.9(15) . . . . ?
C27 O1 C30 C29A 25.8(10) . . . . ?
C27 C28 C29B C30 -34(2) . . . . ?
C27 C28 C29A C30 27.7(13) . . . . ?
C28 C29B C30 O1 31(2) . . . . ?
C30 O1 C27 C28 -7.4(5) . . . . ?
C31 O2 C34 C33 -36.5(4) . . . . ?
C31 C32 C33 C34 -24.8(5) . . . . ?
C32 C33 C34 O2 37.5(5) . . . . ?
C34 O2 C31 C32 20.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ld18
_database_code_depnum_ccdc_archive 'CCDC 2123131'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H88 Cl2 Gd2 N4 O4 Si2'
_chemical_formula_sum            'C56 H88 Cl2 Gd2 N4 O4 Si2'
_chemical_formula_weight         1322.88
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.3771(18)
_cell_length_b                   15.9355(13)
_cell_length_c                   21.937(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6074.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8610.
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    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.585
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6559
_reflns_number_total             8505
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+5.2248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0639
_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:
 C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C24(H24A,H24B), C21(H21A,
 H21B), C23(H23A,H23B), C27(H27A,H27B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C),
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.41429(2) 0.49891(2) 0.43013(2) 0.01874(4) Uani 1 1 d . . . . .
Cl1 Cl 0.44438(3) 0.42476(4) 0.53951(3) 0.02743(12) Uani 1 1 d . . . . .
Si1 Si 0.35714(4) 0.37644(4) 0.33764(3) 0.02082(12) Uani 1 1 d . . . . .
O2 O 0.32641(10) 0.58081(11) 0.49294(7) 0.0292(4) Uani 1 1 d . . . . .
O1 O 0.41677(10) 0.62614(10) 0.36876(8) 0.0317(4) Uani 1 1 d . . . . .
N1 N 0.30969(10) 0.45003(11) 0.38104(8) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.44693(11) 0.38921(11) 0.37021(8) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.22966(13) 0.45410(13) 0.38927(10) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.19430(14) 0.41328(14) 0.43932(10) 0.0236(5) Uani 1 1 d . . . . .
C12 C 0.51070(13) 0.33681(14) 0.35915(9) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.18262(13) 0.50275(13) 0.35040(10) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.21811(14) 0.55071(15) 0.29857(10) 0.0271(5) Uani 1 1 d . . . . .
H9A H 0.259102 0.587026 0.314241 0.041 Uiso 1 1 calc R U . . .
H9B H 0.178651 0.585163 0.278761 0.041 Uiso 1 1 calc R U . . .
H9C H 0.239729 0.511235 0.268906 0.041 Uiso 1 1 calc R U . . .
C6 C 0.06785(14) 0.46377(16) 0.40775(11) 0.0284(5) Uani 1 1 d . . . . .
C7 C 0.11447(14) 0.41759(15) 0.44660(11) 0.0280(5) Uani 1 1 d . . . . .
H7 H 0.091321 0.387817 0.479328 0.034 Uiso 1 1 calc R U . . .
C17 C 0.56924(13) 0.36183(16) 0.31795(10) 0.0262(5) Uani 1 1 d . . . . .
C5 C 0.10363(14) 0.50743(15) 0.36093(11) 0.0273(5) Uani 1 1 d . . . . .
H5 H 0.073132 0.541797 0.335070 0.033 Uiso 1 1 calc R U . . .
C2 C 0.35964(15) 0.39552(16) 0.25268(11) 0.0312(5) Uani 1 1 d . . . . .
H2A H 0.376090 0.453325 0.244744 0.047 Uiso 1 1 calc R U . . .
H2B H 0.308173 0.386680 0.235589 0.047 Uiso 1 1 calc R U . . .
H2C H 0.395966 0.356467 0.233632 0.047 Uiso 1 1 calc R U . . .
C25 C 0.26759(15) 0.63352(16) 0.46646(12) 0.0334(6) Uani 1 1 d . . . . .
H25A H 0.254054 0.613780 0.425035 0.040 Uiso 1 1 calc R U . . .
H25B H 0.285476 0.692389 0.463802 0.040 Uiso 1 1 calc R U . . .
C11 C 0.24217(15) 0.36804(16) 0.48632(11) 0.0303(5) Uani 1 1 d . . . . .
H11A H 0.279497 0.331650 0.465766 0.045 Uiso 1 1 calc R U . . .
H11B H 0.208558 0.333929 0.512258 0.045 Uiso 1 1 calc R U . . .
H11C H 0.269560 0.409158 0.511481 0.045 Uiso 1 1 calc R U . . .
C10 C -0.01791(15) 0.4662(2) 0.41632(14) 0.0416(7) Uani 1 1 d . . . . .
H10A H -0.035850 0.411419 0.430842 0.062 Uiso 1 1 calc R U . . .
H10B H -0.042750 0.479302 0.377359 0.062 Uiso 1 1 calc R U . . .
H10C H -0.031059 0.509414 0.446335 0.062 Uiso 1 1 calc R U . . .
C13 C 0.52140(14) 0.25989(15) 0.39036(11) 0.0264(5) Uani 1 1 d . . . . .
C1 C 0.31223(16) 0.26986(16) 0.34228(13) 0.0367(6) Uani 1 1 d . . . . .
H1A H 0.307663 0.253088 0.385112 0.055 Uiso 1 1 calc R U . . .
H1B H 0.344508 0.229296 0.320526 0.055 Uiso 1 1 calc R U . . .
H1C H 0.260993 0.271403 0.323645 0.055 Uiso 1 1 calc R U . . .
C18 C 0.46391(16) 0.22977(16) 0.43714(12) 0.0349(6) Uani 1 1 d . . . . .
H18A H 0.438108 0.278180 0.455606 0.052 Uiso 1 1 calc R U . . .
H18B H 0.490705 0.197784 0.468847 0.052 Uiso 1 1 calc R U . . .
H18C H 0.425627 0.193795 0.417310 0.052 Uiso 1 1 calc R U . . .
C26 C 0.19926(16) 0.62661(19) 0.50861(13) 0.0404(6) Uani 1 1 d . . . . .
H26A H 0.161511 0.585488 0.492785 0.049 Uiso 1 1 calc R U . . .
H26B H 0.173493 0.681643 0.513294 0.049 Uiso 1 1 calc R U . . .
C14 C 0.58627(15) 0.21129(16) 0.37911(12) 0.0329(6) Uani 1 1 d . . . . .
H14 H 0.592035 0.159730 0.400362 0.039 Uiso 1 1 calc R U . . .
C16 C 0.63300(14) 0.31059(18) 0.30808(11) 0.0333(6) Uani 1 1 d . . . . .
H16 H 0.671001 0.328233 0.279700 0.040 Uiso 1 1 calc R U . . .
C15 C 0.64305(15) 0.23516(18) 0.33797(12) 0.0356(6) Uani 1 1 d . . . . .
C28 C 0.31743(17) 0.5904(2) 0.55846(11) 0.0445(8) Uani 1 1 d . . . . .
H28A H 0.344176 0.641508 0.572953 0.053 Uiso 1 1 calc R U . . .
H28B H 0.338646 0.541157 0.580236 0.053 Uiso 1 1 calc R U . . .
C20 C 0.56397(16) 0.44587(18) 0.28711(12) 0.0390(6) Uani 1 1 d . . . . .
H20A H 0.517707 0.447678 0.261597 0.059 Uiso 1 1 calc R U . . .
H20B H 0.609586 0.454549 0.261614 0.059 Uiso 1 1 calc R U . . .
H20C H 0.561175 0.490161 0.318024 0.059 Uiso 1 1 calc R U . . .
C24 C 0.42841(17) 0.62913(18) 0.30331(12) 0.0386(6) Uani 1 1 d . . . . .
H24A H 0.382748 0.652875 0.282554 0.046 Uiso 1 1 calc R U . . .
H24B H 0.438516 0.572341 0.286842 0.046 Uiso 1 1 calc R U . . .
C21 C 0.43031(17) 0.71136(15) 0.38960(14) 0.0391(6) Uani 1 1 d . . . . .
H21A H 0.449106 0.711388 0.432198 0.047 Uiso 1 1 calc R U . . .
H21B H 0.382307 0.744703 0.387540 0.047 Uiso 1 1 calc R U . . .
C23 C 0.49746(18) 0.68514(18) 0.29495(14) 0.0450(7) Uani 1 1 d . . . . .
H23A H 0.495727 0.714005 0.255010 0.054 Uiso 1 1 calc R U . . .
H23B H 0.545866 0.652623 0.297842 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2325(2) 0.5974(3) 0.56872(15) 0.0647(11) Uani 1 1 d . . . . .
H27A H 0.221267 0.638447 0.601396 0.078 Uiso 1 1 calc R U . . .
H27B H 0.210599 0.542353 0.580446 0.078 Uiso 1 1 calc R U . . .
C19 C 0.71449(18) 0.1819(2) 0.32868(14) 0.0530(9) Uani 1 1 d . . . . .
H19A H 0.750203 0.191007 0.362612 0.079 Uiso 1 1 calc R U . . .
H19B H 0.739474 0.197788 0.290325 0.079 Uiso 1 1 calc R U . . .
H19C H 0.699920 0.122536 0.327094 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4908(2) 0.7476(2) 0.34705(16) 0.0566(9) Uani 1 1 d . . . . .
H22A H 0.474669 0.803306 0.331702 0.068 Uiso 1 1 calc R U . . .
H22B H 0.540744 0.753666 0.368375 0.068 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 Cl1 2.8202(6) 5_666 ?
Gd1 Cl1 2.7253(6) . ?
Gd1 Si1 2.9853(6) . ?
Gd1 O2 2.4359(16) . ?
Gd1 O1 2.4342(16) . ?
Gd1 N1 2.2517(18) . ?
Gd1 N2 2.2596(18) . ?
Si1 N1 1.7210(19) . ?
Si1 N2 1.728(2) . ?
Si1 C2 1.889(2) . ?
Si1 C1 1.872(3) . ?
O2 C25 1.445(3) . ?
O2 C28 1.454(3) . ?
O1 C24 1.451(3) . ?
O1 C21 1.452(3) . ?
N1 C3 1.404(3) . ?
N2 C12 1.409(3) . ?
C3 C8 1.416(3) . ?
C3 C4 1.413(3) . ?
C8 C7 1.398(3) . ?
C8 C11 1.508(3) . ?
C12 C17 1.418(3) . ?
C12 C13 1.416(3) . ?
C4 C9 1.502(3) . ?
C4 C5 1.394(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 C7 1.387(4) . ?
C6 C5 1.388(4) . ?
C6 C10 1.503(3) . ?
C7 H7 0.9500 . ?
C17 C16 1.393(3) . ?
C17 C20 1.503(4) . ?
C5 H5 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C18 1.510(3) . ?
C13 C14 1.390(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(4) . ?
C15 C19 1.517(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.497(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.507(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.520(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.520(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 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
Cl1 Gd1 Cl1 79.167(18) . 5_666 ?
Cl1 Gd1 Si1 112.257(19) . . ?
Cl1 Gd1 Si1 137.061(18) 5_666 . ?
O2 Gd1 Cl1 100.45(4) . 5_666 ?
O2 Gd1 Cl1 81.64(4) . . ?
O2 Gd1 Si1 121.75(4) . . ?
O1 Gd1 Cl1 147.64(4) . . ?
O1 Gd1 Cl1 75.87(4) . 5_666 ?
O1 Gd1 Si1 100.05(4) . . ?
O1 Gd1 O2 82.98(6) . . ?
N1 Gd1 Cl1 115.21(5) . . ?
N1 Gd1 Cl1 164.80(5) . 5_666 ?
N1 Gd1 Si1 34.94(5) . . ?
N1 Gd1 O2 87.12(6) . . ?
N1 Gd1 O1 92.17(6) . . ?
N1 Gd1 N2 69.93(7) . . ?
N2 Gd1 Cl1 97.39(5) . . ?
N2 Gd1 Cl1 104.62(5) . 5_666 ?
N2 Gd1 Si1 35.15(5) . . ?
N2 Gd1 O2 154.28(6) . . ?
N2 Gd1 O1 108.55(7) . . ?
Gd1 Cl1 Gd1 100.834(18) . 5_666 ?
N1 Si1 Gd1 48.54(6) . . ?
N1 Si1 N2 97.10(9) . . ?
N1 Si1 C2 116.56(11) . . ?
N1 Si1 C1 112.86(11) . . ?
N2 Si1 Gd1 48.83(6) . . ?
N2 Si1 C2 111.60(10) . . ?
N2 Si1 C1 117.44(11) . . ?
C2 Si1 Gd1 123.90(8) . . ?
C1 Si1 Gd1 134.02(9) . . ?
C1 Si1 C2 102.08(12) . . ?
C25 O2 Gd1 121.84(14) . . ?
C25 O2 C28 105.09(19) . . ?
C28 O2 Gd1 133.07(15) . . ?
C24 O1 Gd1 125.25(15) . . ?
C24 O1 C21 104.97(19) . . ?
C21 O1 Gd1 127.42(15) . . ?
Si1 N1 Gd1 96.52(8) . . ?
C3 N1 Gd1 136.24(14) . . ?
C3 N1 Si1 125.25(15) . . ?
Si1 N2 Gd1 96.02(8) . . ?
C12 N2 Gd1 139.15(14) . . ?
C12 N2 Si1 124.70(15) . . ?
N1 C3 C8 120.5(2) . . ?
N1 C3 C4 121.4(2) . . ?
C4 C3 C8 118.0(2) . . ?
C3 C8 C11 120.7(2) . . ?
C7 C8 C3 119.8(2) . . ?
C7 C8 C11 119.5(2) . . ?
N2 C12 C17 120.5(2) . . ?
N2 C12 C13 122.2(2) . . ?
C13 C12 C17 117.2(2) . . ?
C3 C4 C9 119.9(2) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 C9 120.2(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C6 C5 117.3(2) . . ?
C7 C6 C10 121.1(2) . . ?
C5 C6 C10 121.6(2) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 C8 122.4(2) . . ?
C6 C7 H7 118.8 . . ?
C12 C17 C20 119.6(2) . . ?
C16 C17 C12 120.3(2) . . ?
C16 C17 C20 120.0(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.5(2) . . ?
C6 C5 H5 118.8 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 C26 105.5(2) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 C18 121.1(2) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 C18 118.7(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C26 H26A 110.8 . . ?
C25 C26 H26B 110.8 . . ?
C25 C26 C27 104.8(2) . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(2) . . ?
C15 C14 H14 118.7 . . ?
C17 C16 H16 118.8 . . ?
C15 C16 C17 122.5(2) . . ?
C15 C16 H16 118.8 . . ?
C14 C15 C19 121.0(3) . . ?
C16 C15 C14 117.2(2) . . ?
C16 C15 C19 121.8(3) . . ?
O2 C28 H28A 110.7 . . ?
O2 C28 H28B 110.7 . . ?
O2 C28 C27 105.2(2) . . ?
H28A C28 H28B 108.8 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C24 H24A 110.8 . . ?
O1 C24 H24B 110.8 . . ?
O1 C24 C23 104.5(2) . . ?
H24A C24 H24B 108.9 . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
O1 C21 H21A 110.6 . . ?
O1 C21 H21B 110.6 . . ?
O1 C21 C22 105.9(2) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C24 C23 C22 103.7(2) . . ?
H23A C23 H23B 109.0 . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
C26 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
C28 C27 C26 105.6(3) . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.8 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C23 C22 C21 105.4(2) . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 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
Gd1 Si1 N1 C3 -166.2(2) . . . . ?
Gd1 Si1 N2 C12 176.5(2) . . . . ?
Gd1 O2 C25 C26 143.68(17) . . . . ?
Gd1 O2 C28 C27 -143.1(2) . . . . ?
Gd1 O1 C24 C23 -123.0(2) . . . . ?
Gd1 O1 C21 C22 131.1(2) . . . . ?
Gd1 N1 C3 C8 -67.4(3) . . . . ?
Gd1 N1 C3 C4 108.7(2) . . . . ?
Gd1 N2 C12 C17 -84.9(3) . . . . ?
Gd1 N2 C12 C13 91.9(3) . . . . ?
Si1 N1 C3 C8 92.5(2) . . . . ?
Si1 N1 C3 C4 -91.4(2) . . . . ?
Si1 N2 C12 C17 100.5(2) . . . . ?
Si1 N2 C12 C13 -82.8(3) . . . . ?
O2 C25 C26 C27 21.3(3) . . . . ?
O2 C28 C27 C26 -22.5(4) . . . . ?
O1 C24 C23 C22 -32.6(3) . . . . ?
O1 C21 C22 C23 11.2(3) . . . . ?
N1 Si1 N2 Gd1 -5.50(9) . . . . ?
N1 Si1 N2 C12 171.01(18) . . . . ?
N1 C3 C8 C7 -179.6(2) . . . . ?
N1 C3 C8 C11 2.8(3) . . . . ?
N1 C3 C4 C9 0.7(3) . . . . ?
N1 C3 C4 C5 -178.1(2) . . . . ?
N2 Si1 N1 Gd1 5.52(9) . . . . ?
N2 Si1 N1 C3 -160.64(18) . . . . ?
N2 C12 C17 C16 178.7(2) . . . . ?
N2 C12 C17 C20 1.5(3) . . . . ?
N2 C12 C13 C18 0.5(3) . . . . ?
N2 C12 C13 C14 -178.3(2) . . . . ?
C3 C8 C7 C6 -2.8(4) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C8 C3 C4 C9 176.9(2) . . . . ?
C8 C3 C4 C5 -1.8(3) . . . . ?
C12 C17 C16 C15 -1.1(4) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C4 C3 C8 C7 4.1(3) . . . . ?
C4 C3 C8 C11 -173.5(2) . . . . ?
C9 C4 C5 C6 179.3(2) . . . . ?
C7 C6 C5 C4 3.2(4) . . . . ?
C17 C12 C13 C18 177.3(2) . . . . ?
C17 C12 C13 C14 -1.5(3) . . . . ?
C17 C16 C15 C14 0.1(4) . . . . ?
C17 C16 C15 C19 -177.3(2) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C2 Si1 N1 Gd1 -112.97(11) . . . . ?
C2 Si1 N1 C3 80.9(2) . . . . ?
C2 Si1 N2 Gd1 116.78(10) . . . . ?
C2 Si1 N2 C12 -66.7(2) . . . . ?
C25 O2 C28 C27 36.6(3) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C11 C8 C7 C6 174.8(2) . . . . ?
C10 C6 C7 C8 179.2(2) . . . . ?
C10 C6 C5 C4 -176.8(2) . . . . ?
C13 C12 C17 C16 1.8(3) . . . . ?
C13 C12 C17 C20 -175.4(2) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C13 C14 C15 C19 177.7(3) . . . . ?
C1 Si1 N1 Gd1 129.34(11) . . . . ?
C1 Si1 N1 C3 -36.8(2) . . . . ?
C1 Si1 N2 Gd1 -125.88(11) . . . . ?
C1 Si1 N2 C12 50.6(2) . . . . ?
C18 C13 C14 C15 -178.4(2) . . . . ?
C28 O2 C25 C26 -36.0(3) . . . . ?
C20 C17 C16 C15 176.0(2) . . . . ?
C24 O1 C21 C22 -32.1(3) . . . . ?
C24 C23 C22 C21 12.8(3) . . . . ?
C21 O1 C24 C23 40.6(3) . . . . ?

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

data_moa223
_database_code_depnum_ccdc_archive 'CCDC 2123127'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H112 Cl2 N4 O4 Si2 Sm2'
_chemical_formula_sum            'C68 H112 Cl2 N4 O4 Si2 Sm2'
_chemical_formula_weight         1477.39
_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'
Cl Cl 0.1484 0.1585 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.671(3)
_cell_length_b                   17.547(2)
_cell_length_c                   21.967(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7197.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0944 after correction.
The Ratio of minimum to maximum transmission is 0.5753.
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    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_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            62745
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III 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 D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4874
_reflns_number_total             6832
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.455
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.279
_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)+(0.0511P)²+43.2899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C32, C34, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C34, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H32C)=Sof(H32D)=Sof(H34C)=Sof(H34D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(H32A)=Sof(H32B)=Sof(H34A)=Sof(H34B)=Sof(C33B)=Sof(H33A)=Sof(H33B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32C,H32D), C32(H32A,H32B), C34(H34C,H34D), C34(H34A,H34B),
 C33B(H33A,H33B), C33A(H33C,H33D)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
Sm1 Sm 0.47252(2) 0.46733(2) 0.40548(2) 0.02794(15) Uani 1 1 d . . . . .
Cl1 Cl 0.44092(12) 0.57135(13) 0.49281(8) 0.0423(5) Uani 1 1 d . . . . .
Si1 Si 0.35071(13) 0.40236(15) 0.33457(10) 0.0391(6) Uani 1 1 d . . . . .
O1 O 0.5649(3) 0.3872(4) 0.3631(2) 0.0452(15) Uani 1 1 d . . . . .
O2 O 0.5501(4) 0.5674(4) 0.3653(3) 0.0525(17) Uani 1 1 d . . . . .
N1 N 0.4101(4) 0.4738(4) 0.3161(3) 0.0325(15) Uani 1 1 d . . . . .
N2 N 0.3794(4) 0.3875(4) 0.4088(3) 0.0364(16) Uani 1 1 d . . . . .
C1 C 0.2560(5) 0.4333(7) 0.3212(4) 0.067(3) Uani 1 1 d . . . . .
H1A H 0.243076 0.472765 0.350742 0.100 Uiso 1 1 calc R U . . .
H1B H 0.223922 0.389489 0.325899 0.100 Uiso 1 1 calc R U . . .
H1C H 0.251487 0.453782 0.279847 0.100 Uiso 1 1 calc R U . . .
C2 C 0.3556(6) 0.3122(5) 0.2895(4) 0.056(3) Uani 1 1 d . . . . .
H2A H 0.405182 0.293998 0.288540 0.084 Uiso 1 1 calc R U . . .
H2B H 0.339006 0.321771 0.247901 0.084 Uiso 1 1 calc R U . . .
H2C H 0.325055 0.273463 0.308544 0.084 Uiso 1 1 calc R U . . .
C3 C 0.3903(4) 0.5278(5) 0.2705(3) 0.0360(19) Uani 1 1 d . . . . .
C4 C 0.4037(5) 0.5139(5) 0.2072(3) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.3810(6) 0.5649(6) 0.1639(4) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.389652 0.553991 0.122228 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3464(6) 0.6310(7) 0.1790(4) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.331396 0.665879 0.148469 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3337(6) 0.6454(6) 0.2400(4) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.309099 0.690736 0.250952 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3558(5) 0.5959(6) 0.2858(4) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.4408(5) 0.4410(6) 0.1856(4) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.449169 0.407700 0.221804 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3946(7) 0.3962(6) 0.1394(4) 0.072(3) Uani 1 1 d . . . . .
H10A H 0.390509 0.425537 0.101536 0.108 Uiso 1 1 calc R U . . .
H10B H 0.346779 0.387775 0.156454 0.108 Uiso 1 1 calc R U . . .
H10C H 0.417259 0.347013 0.130792 0.108 Uiso 1 1 calc R U . . .
C11 C 0.5137(6) 0.4578(6) 0.1557(4) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.540077 0.409979 0.150265 0.094 Uiso 1 1 calc R U . . .
H11B H 0.541342 0.492137 0.181873 0.094 Uiso 1 1 calc R U . . .
H11C H 0.506065 0.481859 0.115988 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3426(6) 0.6205(6) 0.3512(4) 0.059(3) Uani 1 1 d . . . . .
H12 H 0.356276 0.576911 0.378160 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2642(7) 0.6399(9) 0.3643(6) 0.095(5) Uani 1 1 d . . . . .
H13A H 0.256668 0.642458 0.408441 0.143 Uiso 1 1 calc R U . . .
H13B H 0.233204 0.600426 0.346941 0.143 Uiso 1 1 calc R U . . .
H13C H 0.252444 0.689292 0.346033 0.143 Uiso 1 1 calc R U . . .
C14 C 0.3902(8) 0.6877(7) 0.3678(5) 0.086(4) Uani 1 1 d . . . . .
H14A H 0.376091 0.732298 0.343800 0.129 Uiso 1 1 calc R U . . .
H14B H 0.440288 0.674949 0.359013 0.129 Uiso 1 1 calc R U . . .
H14C H 0.384981 0.699080 0.411224 0.129 Uiso 1 1 calc R U . . .
C15 C 0.3480(4) 0.3315(5) 0.4478(3) 0.0344(18) Uani 1 1 d . . . . .
C16 C 0.2830(5) 0.3483(5) 0.4790(4) 0.040(2) Uani 1 1 d . . . . .
C17 C 0.2537(5) 0.2930(6) 0.5180(4) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.210067 0.303631 0.538582 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2864(5) 0.2244(6) 0.5272(4) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.265846 0.188072 0.554079 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3490(5) 0.2083(5) 0.4974(4) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.371844 0.160680 0.504421 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3800(5) 0.2599(5) 0.4572(3) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.2465(5) 0.4255(5) 0.4742(4) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.267454 0.452347 0.438224 0.056 Uiso 1 1 calc R U . . .
C22 C 0.1656(6) 0.4187(7) 0.4632(5) 0.073(3) Uani 1 1 d . . . . .
H22A H 0.156873 0.385224 0.428338 0.109 Uiso 1 1 calc R U . . .
H22B H 0.145674 0.469324 0.454863 0.109 Uiso 1 1 calc R U . . .
H22C H 0.142621 0.397340 0.499519 0.109 Uiso 1 1 calc R U . . .
C23 C 0.2609(6) 0.4750(6) 0.5301(5) 0.062(3) Uani 1 1 d . . . . .
H23A H 0.243526 0.448814 0.566643 0.093 Uiso 1 1 calc R U . . .
H23B H 0.235882 0.523809 0.525699 0.093 Uiso 1 1 calc R U . . .
H23C H 0.312472 0.484151 0.533832 0.093 Uiso 1 1 calc R U . . .
C24 C 0.4484(5) 0.2367(5) 0.4248(4) 0.047(2) Uani 1 1 d . . . . .
H24 H 0.461655 0.278605 0.396092 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4376(6) 0.1639(6) 0.3871(5) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.426877 0.121217 0.414431 0.096 Uiso 1 1 calc R U . . .
H25B H 0.481328 0.152813 0.364148 0.096 Uiso 1 1 calc R U . . .
H25C H 0.397614 0.171218 0.358813 0.096 Uiso 1 1 calc R U . . .
C26 C 0.5109(6) 0.2259(6) 0.4697(6) 0.067(3) Uani 1 1 d . . . . .
H26A H 0.517671 0.272759 0.493306 0.101 Uiso 1 1 calc R U . . .
H26B H 0.554848 0.214478 0.447031 0.101 Uiso 1 1 calc R U . . .
H26C H 0.500096 0.183642 0.497379 0.101 Uiso 1 1 calc R U . . .
C27 C 0.6391(5) 0.3789(8) 0.3804(5) 0.071(3) Uani 1 1 d . . . . .
H27A H 0.643461 0.341233 0.413691 0.085 Uiso 1 1 calc R U . . .
H27B H 0.657973 0.428333 0.395116 0.085 Uiso 1 1 calc R U . . .
C28 C 0.6805(5) 0.3533(8) 0.3270(4) 0.068(3) Uani 1 1 d . . . . .
H28A H 0.702028 0.302575 0.334368 0.081 Uiso 1 1 calc R U . . .
H28B H 0.719048 0.389989 0.317103 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6250(6) 0.3497(7) 0.2759(5) 0.068(3) Uani 1 1 d . . . . .
H29A H 0.624639 0.397486 0.251940 0.081 Uiso 1 1 calc R U . . .
H29B H 0.634434 0.306289 0.248325 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5566(5) 0.3394(7) 0.3090(4) 0.058(3) Uani 1 1 d . . . . .
H30A H 0.515521 0.356472 0.284050 0.070 Uiso 1 1 calc R U . . .
H30B H 0.549437 0.285310 0.320420 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5849(5) 0.6318(6) 0.3946(4) 0.048(2) Uani 1 1 d . . . . .
H31A H 0.611868 0.614754 0.430916 0.058 Uiso 1 1 calc R U . . .
H31B H 0.548986 0.670042 0.407350 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6351(8) 0.6652(8) 0.3479(5) 0.096(5) Uani 1 1 d . . . . .
H32C H 0.683829 0.671034 0.364956 0.115 Uiso 0.74(4) 1 calc R U P A 2
H32D H 0.617795 0.715613 0.334053 0.115 Uiso 0.74(4) 1 calc R U P A 2
H32A H 0.638804 0.721252 0.351546 0.115 Uiso 0.26(4) 1 calc R U P A 1
H32B H 0.683420 0.642166 0.350065 0.115 Uiso 0.26(4) 1 calc R U P A 1
C34 C 0.5682(7) 0.5709(7) 0.3011(4) 0.073(3) Uani 1 1 d . . . . .
H34C H 0.571305 0.518764 0.283970 0.087 Uiso 0.74(4) 1 calc R U P A 2
H34D H 0.530838 0.599262 0.278497 0.087 Uiso 0.74(4) 1 calc R U P A 2
H34A H 0.603965 0.531290 0.290752 0.087 Uiso 0.26(4) 1 calc R U P A 1
H34B H 0.524952 0.562676 0.275788 0.087 Uiso 0.26(4) 1 calc R U P A 1
C33B C 0.596(4) 0.642(3) 0.291(2) 0.060(8) Uani 0.26(4) 1 d . U P A 1
H33A H 0.556483 0.678106 0.282475 0.072 Uiso 0.26(4) 1 calc R U P A 1
H33B H 0.628618 0.640742 0.256038 0.072 Uiso 0.26(4) 1 calc R U P A 1
C33A C 0.6351(15) 0.6084(16) 0.2956(7) 0.080(8) Uani 0.74(4) 1 d . . P A 2
H33C H 0.639032 0.634785 0.255897 0.096 Uiso 0.74(4) 1 calc R U P A 2
H33D H 0.675183 0.571779 0.299560 0.096 Uiso 0.74(4) 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
Sm1 Cl1 2.713(2) . ?
Sm1 Cl1 2.840(2) 5_666 ?
Sm1 Si1 2.983(2) . ?
Sm1 O1 2.413(6) . ?
Sm1 O2 2.442(6) . ?
Sm1 N1 2.286(6) . ?
Sm1 N2 2.234(7) . ?
Si1 N1 1.722(7) . ?
Si1 N2 1.736(6) . ?
Si1 C1 1.873(11) . ?
Si1 C2 1.868(10) . ?
O1 C27 1.443(11) . ?
O1 C30 1.462(10) . ?
O2 C31 1.452(10) . ?
O2 C34 1.453(10) . ?
N1 C3 1.427(10) . ?
N2 C15 1.429(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.433(11) . ?
C3 C8 1.399(12) . ?
C4 C5 1.373(12) . ?
C4 C9 1.530(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(12) . ?
C8 C12 1.520(12) . ?
C9 H9 1.0000 . ?
C9 C10 1.547(13) . ?
C9 C11 1.539(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.532(16) . ?
C12 C14 1.521(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.425(11) . ?
C15 C20 1.405(12) . ?
C16 C17 1.406(12) . ?
C16 C21 1.520(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(12) . ?
C20 C24 1.518(12) . ?
C21 H21 1.0000 . ?
C21 C22 1.533(14) . ?
C21 C23 1.528(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.534(14) . ?
C24 C26 1.541(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.474(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.529(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.480(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.507(14) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33B 1.50(5) . ?
C32 C33A 1.52(2) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33B 1.36(5) . ?
C34 C33A 1.42(2) . ?
C33B H33A 0.9900 . ?
C33B H33B 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 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
Cl1 Sm1 Cl1 74.23(7) . 5_666 ?
Cl1 Sm1 Si1 117.42(7) . . ?
Cl1 Sm1 Si1 138.88(7) 5_666 . ?
O1 Sm1 Cl1 145.14(14) . . ?
O1 Sm1 Cl1 75.95(14) . 5_666 ?
O1 Sm1 Si1 96.94(15) . . ?
O1 Sm1 O2 81.7(2) . . ?
O2 Sm1 Cl1 96.80(16) . 5_666 ?
O2 Sm1 Cl1 84.29(15) . . ?
O2 Sm1 Si1 122.60(15) . . ?
N1 Sm1 Cl1 117.56(17) . . ?
N1 Sm1 Cl1 167.90(17) . 5_666 ?
N1 Sm1 Si1 35.09(17) . . ?
N1 Sm1 O1 93.6(2) . . ?
N1 Sm1 O2 87.5(2) . . ?
N2 Sm1 Cl1 103.24(17) . . ?
N2 Sm1 Cl1 105.51(17) . 5_666 ?
N2 Sm1 Si1 35.32(16) . . ?
N2 Sm1 O1 101.8(2) . . ?
N2 Sm1 O2 157.6(2) . . ?
N2 Sm1 N1 70.3(2) . . ?
Sm1 Cl1 Sm1 105.77(7) . 5_666 ?
N1 Si1 Sm1 49.7(2) . . ?
N1 Si1 N2 97.6(3) . . ?
N1 Si1 C1 111.1(4) . . ?
N1 Si1 C2 117.5(4) . . ?
N2 Si1 Sm1 48.1(2) . . ?
N2 Si1 C1 118.8(4) . . ?
N2 Si1 C2 110.8(4) . . ?
C1 Si1 Sm1 133.7(4) . . ?
C2 Si1 Sm1 124.3(4) . . ?
C2 Si1 C1 102.0(5) . . ?
C27 O1 Sm1 130.0(5) . . ?
C27 O1 C30 105.0(7) . . ?
C30 O1 Sm1 124.9(5) . . ?
C31 O2 Sm1 131.7(5) . . ?
C31 O2 C34 107.1(7) . . ?
C34 O2 Sm1 121.2(5) . . ?
Si1 N1 Sm1 95.2(3) . . ?
C3 N1 Sm1 140.2(5) . . ?
C3 N1 Si1 118.8(5) . . ?
Si1 N2 Sm1 96.6(3) . . ?
C15 N2 Sm1 140.3(5) . . ?
C15 N2 Si1 122.7(5) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 121.5(7) . . ?
C8 C3 N1 121.1(7) . . ?
C8 C3 C4 117.3(7) . . ?
C3 C4 C9 121.5(7) . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 C9 118.0(8) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(9) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 118.0(9) . . ?
C7 C6 H6 121.0 . . ?
C6 C7 H7 118.8 . . ?
C6 C7 C8 122.4(10) . . ?
C8 C7 H7 118.8 . . ?
C3 C8 C12 123.0(7) . . ?
C7 C8 C3 119.7(8) . . ?
C7 C8 C12 117.3(9) . . ?
C4 C9 H9 108.2 . . ?
C4 C9 C10 112.1(9) . . ?
C4 C9 C11 111.9(8) . . ?
C10 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
C11 C9 C10 108.1(8) . . ?
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 . . ?
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 . . ?
C8 C12 H12 107.6 . . ?
C8 C12 C13 113.4(9) . . ?
C8 C12 C14 110.6(9) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 109.9(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 119.6(7) . . ?
C20 C15 N2 121.9(7) . . ?
C20 C15 C16 118.5(7) . . ?
C15 C16 C21 122.3(7) . . ?
C17 C16 C15 118.8(8) . . ?
C17 C16 C21 118.9(8) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(9) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(9) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(9) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C24 121.9(7) . . ?
C19 C20 C15 119.9(8) . . ?
C19 C20 C24 118.2(8) . . ?
C16 C21 H21 107.4 . . ?
C16 C21 C22 112.6(8) . . ?
C16 C21 C23 111.8(8) . . ?
C22 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C23 C21 C22 110.1(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.8 . . ?
C20 C24 C25 111.4(8) . . ?
C20 C24 C26 111.7(8) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 110.1(8) . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 109.9 . . ?
O1 C27 H27B 109.9 . . ?
O1 C27 C28 108.9(8) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
C27 C28 C29 103.9(8) . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
C28 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C30 C29 C28 103.2(8) . . ?
C30 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
O1 C30 C29 103.7(8) . . ?
O1 C30 H30A 111.0 . . ?
O1 C30 H30B 111.0 . . ?
C29 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
O2 C31 H31A 110.5 . . ?
O2 C31 H31B 110.5 . . ?
O2 C31 C32 106.2(8) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
C31 C32 H32C 110.7 . . ?
C31 C32 H32D 110.7 . . ?
C31 C32 H32A 112.0 . . ?
C31 C32 H32B 112.0 . . ?
C31 C32 C33A 105.0(10) . . ?
H32C C32 H32D 108.8 . . ?
H32A C32 H32B 109.7 . . ?
C33B C32 C31 99(2) . . ?
C33B C32 H32A 112.0 . . ?
C33B C32 H32B 112.0 . . ?
C33A C32 H32C 110.7 . . ?
C33A C32 H32D 110.7 . . ?
O2 C34 H34C 110.1 . . ?
O2 C34 H34D 110.1 . . ?
O2 C34 H34A 110.5 . . ?
O2 C34 H34B 110.5 . . ?
H34C C34 H34D 108.4 . . ?
H34A C34 H34B 108.7 . . ?
C33B C34 O2 106(2) . . ?
C33B C34 H34A 110.5 . . ?
C33B C34 H34B 110.5 . . ?
C33A C34 O2 107.8(10) . . ?
C33A C34 H34C 110.1 . . ?
C33A C34 H34D 110.1 . . ?
C32 C33B H33A 110.2 . . ?
C32 C33B H33B 110.2 . . ?
C34 C33B C32 108(3) . . ?
C34 C33B H33A 110.2 . . ?
C34 C33B H33B 110.2 . . ?
H33A C33B H33B 108.5 . . ?
C32 C33A H33C 111.0 . . ?
C32 C33A H33D 111.0 . . ?
C34 C33A C32 103.9(15) . . ?
C34 C33A H33C 111.0 . . ?
C34 C33A H33D 111.0 . . ?
H33C C33A H33D 109.0 . . ?

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
Sm1 Si1 N1 C3 -158.4(7) . . . . ?
Sm1 Si1 N2 C15 -174.1(8) . . . . ?
Sm1 O1 C27 C28 -153.9(8) . . . . ?
Sm1 O1 C30 C29 138.7(7) . . . . ?
Sm1 O2 C31 C32 171.0(8) . . . . ?
Sm1 O2 C34 C33B 165(3) . . . . ?
Sm1 O2 C34 C33A -153.6(16) . . . . ?
Sm1 N1 C3 C4 127.6(8) . . . . ?
Sm1 N1 C3 C8 -53.5(12) . . . . ?
Sm1 N2 C15 C16 107.7(9) . . . . ?
Sm1 N2 C15 C20 -71.4(11) . . . . ?
Si1 N1 C3 C4 -87.3(9) . . . . ?
Si1 N1 C3 C8 91.6(9) . . . . ?
Si1 N2 C15 C16 -81.4(8) . . . . ?
Si1 N2 C15 C20 99.4(8) . . . . ?
O1 C27 C28 C29 2.0(14) . . . . ?
O2 C31 C32 C33B 28(3) . . . . ?
O2 C31 C32 C33A -9.1(19) . . . . ?
O2 C34 C33B C32 33(5) . . . . ?
O2 C34 C33A C32 -32(2) . . . . ?
N1 Si1 N2 Sm1 -5.3(3) . . . . ?
N1 Si1 N2 C15 -179.4(6) . . . . ?
N1 C3 C4 C5 176.7(8) . . . . ?
N1 C3 C4 C9 -0.8(13) . . . . ?
N1 C3 C8 C7 -176.5(9) . . . . ?
N1 C3 C8 C12 5.2(14) . . . . ?
N2 Si1 N1 Sm1 5.2(3) . . . . ?
N2 Si1 N1 C3 -153.2(6) . . . . ?
N2 C15 C16 C17 -178.8(7) . . . . ?
N2 C15 C16 C21 -2.3(11) . . . . ?
N2 C15 C20 C19 177.5(7) . . . . ?
N2 C15 C20 C24 -2.1(12) . . . . ?
C1 Si1 N1 Sm1 130.1(4) . . . . ?
C1 Si1 N1 C3 -28.3(7) . . . . ?
C1 Si1 N2 Sm1 -124.5(5) . . . . ?
C1 Si1 N2 C15 61.4(8) . . . . ?
C2 Si1 N1 Sm1 -113.1(4) . . . . ?
C2 Si1 N1 C3 88.6(7) . . . . ?
C2 Si1 N2 Sm1 117.9(4) . . . . ?
C2 Si1 N2 C15 -56.2(8) . . . . ?
C3 C4 C5 C6 1.3(15) . . . . ?
C3 C4 C9 C10 122.9(9) . . . . ?
C3 C4 C9 C11 -115.5(9) . . . . ?
C3 C8 C12 C13 -126.7(11) . . . . ?
C3 C8 C12 C14 109.4(11) . . . . ?
C4 C3 C8 C7 2.5(14) . . . . ?
C4 C3 C8 C12 -175.8(9) . . . . ?
C4 C5 C6 C7 -0.6(16) . . . . ?
C5 C4 C9 C10 -54.7(11) . . . . ?
C5 C4 C9 C11 66.9(11) . . . . ?
C5 C6 C7 C8 0.9(17) . . . . ?
C6 C7 C8 C3 -1.9(16) . . . . ?
C6 C7 C8 C12 176.5(10) . . . . ?
C7 C8 C12 C13 55.0(14) . . . . ?
C7 C8 C12 C14 -69.0(12) . . . . ?
C8 C3 C4 C5 -2.2(13) . . . . ?
C8 C3 C4 C9 -179.8(8) . . . . ?
C9 C4 C5 C6 178.9(9) . . . . ?
C15 C16 C17 C18 0.7(13) . . . . ?
C15 C16 C21 C22 134.0(9) . . . . ?
C15 C16 C21 C23 -101.4(9) . . . . ?
C15 C20 C24 C25 -121.8(9) . . . . ?
C15 C20 C24 C26 114.7(9) . . . . ?
C16 C15 C20 C19 -1.7(11) . . . . ?
C16 C15 C20 C24 178.7(7) . . . . ?
C16 C17 C18 C19 -0.5(14) . . . . ?
C17 C16 C21 C22 -49.5(11) . . . . ?
C17 C16 C21 C23 75.1(10) . . . . ?
C17 C18 C19 C20 -0.8(14) . . . . ?
C18 C19 C20 C15 2.0(13) . . . . ?
C18 C19 C20 C24 -178.4(8) . . . . ?
C19 C20 C24 C25 58.7(11) . . . . ?
C19 C20 C24 C26 -64.9(11) . . . . ?
C20 C15 C16 C17 0.4(11) . . . . ?
C20 C15 C16 C21 176.9(7) . . . . ?
C21 C16 C17 C18 -175.9(8) . . . . ?
C27 O1 C30 C29 -37.2(11) . . . . ?
C27 C28 C29 C30 -24.4(13) . . . . ?
C28 C29 C30 O1 37.9(11) . . . . ?
C30 O1 C27 C28 21.7(13) . . . . ?
C31 O2 C34 C33B -14(3) . . . . ?
C31 O2 C34 C33A 27(2) . . . . ?
C31 C32 C33B C34 -38(5) . . . . ?
C31 C32 C33A C34 25(2) . . . . ?
C34 O2 C31 C32 -10.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_moa223              
;
PROBLEM: Check Calcd Resid. Dens. 0.99A From Sm1 2.69 eA-3
RESPONSE: This is an artifact arising from the presence of two domains
in the crystal. The minor domain was disregarded because of its low
contribution to diffraction intensity.
;
####################################################################### 
# 
# 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_moa222a
_database_code_depnum_ccdc_archive 'CCDC 2123132'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H144 Cl4 Li2 N4 O8 Si2 Y2, C4 H8 O'
_chemical_formula_sum            'C88 H152 Cl4 Li2 N4 O9 Si2 Y2'
_chemical_formula_weight         1799.81
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6828(18)
_cell_length_b                   18.077(2)
_cell_length_c                   21.843(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.133(5)
_cell_angle_gamma                90
_cell_volume                     4987.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3070
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1042 before and 0.0928 after correction.
The Ratio of minimum to maximum transmission is 0.8086.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1552
_diffrn_reflns_av_unetI/netI     0.1291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44099
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.405
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4991
_reflns_number_total             8197
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8197
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+10.1691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C43 = C43-C44 = C44-C45
 1.5 with sigma of 0.02
 O5-C46 = O5-C45
 1.42 with sigma of 0.02
 C34-C33 = C33-C32 = C32-C31
 1.5 with sigma of 0.02
 O3-C38 = O3-C37 = O3-C49 = O3-C28
 1.4 with sigma of 0.02
 C47-C38 = C37-C36 = C48-C47 = C36-C35 = C49-C48 = C35-C28
 1.5 with sigma of 0.02
 O5-C43 \\sim O5-C44
 with sigma of 0.04
 C43-C45 \\sim C46-C44
 with sigma of 0.04
 C38-C49 \\sim C28-C37
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim C46 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C33) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uiso(C43) = Uiso(O5) = Uiso(C46) = Uiso(C45) = Uiso(C44)
Uiso(C35) = Uiso(C37) = Uiso(C36) = Uiso(C47) = Uiso(C38) = Uiso(C49) =
Uiso(C48) = Uiso(C28)
4. Rigid body (RIGU) restrains
 O5, C46, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C34, C33, C32, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C42, C41, C40, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C27, C28A, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C27, C28B, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H27C)=Sof(H27D)=Sof(H29C)=Sof(H29D)=Sof(C28B)=Sof(H28A)=Sof(H28B)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(H29A)=Sof(H29B)=Sof(C28A)=Sof(H28C)=Sof(H28D)=FVAR(1)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(C48)=Sof(H48A)=Sof(H48B)=1-FVAR(2)
 Sof(C28)=Sof(H28E)=Sof(H28F)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(2)
 Fixed Sof: O5(0.5) C46(0.5) H46A(0.5) H46B(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C12(H12), C24(H24), C9(H9)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27C,H27D), C27(H27A,H27B), C30(H30A,H30B), C42(H42A,H42B), C41(H41A,
 H41B), C31(H31A,H31B), C29(H29C,H29D), C29(H29A,H29B), C39(H39A,H39B),
 C40(H40A,H40B), C32(H32A,H32B), C34(H34A,H34B), C28B(H28A,H28B), C33(H33A,
 H33B), C46(H46A,H46B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C28A(H28C,H28D), C28(H28E,H28F), C35(H35A,H35B), C37(H37A,H37B), C36(H36A,
 H36B), C47(H47A,H47B), C38(H38A,H38B), C49(H49A,H49B), C48(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C7(H7), C17(H17), C18(H18), C6(H6)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C),
 C26(H26A,H26B,H26C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C25(H25A,H25B,
 H25C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C)
;
_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 0.50895(5) 0.59788(3) 0.44215(3) 0.0249(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57152(13) 0.45568(9) 0.45021(8) 0.0333(4) Uani 1 1 d . . . . .
Cl1 Cl 0.45498(14) 0.72445(9) 0.49121(9) 0.0411(5) Uani 1 1 d . . . . .
Si1 Si 0.44043(14) 0.63914(9) 0.31364(9) 0.0267(4) Uani 1 1 d . . . . .
O1 O 0.6868(3) 0.6185(2) 0.4897(2) 0.0382(12) Uani 1 1 d . . . . .
N2 N 0.3834(4) 0.5828(3) 0.3646(2) 0.0268(13) Uani 1 1 d . . . . .
N1 N 0.5582(4) 0.6547(3) 0.3572(2) 0.0246(12) Uani 1 1 d . . . . .
O4 O 0.2775(4) 0.7677(3) 0.6107(3) 0.0615(16) Uani 1 1 d . . . . .
C21 C 0.1915(5) 0.6560(4) 0.4032(3) 0.0330(17) Uani 1 1 d . . . . .
H21 H 0.263494 0.677977 0.401412 0.040 Uiso 1 1 calc R U . . .
O2 O 0.5004(5) 0.8481(4) 0.6080(3) 0.079(2) Uani 1 1 d . . . . .
C19 C 0.1749(5) 0.4479(4) 0.3062(3) 0.0387(18) Uani 1 1 d . . . . .
H19 H 0.169518 0.402090 0.284920 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8216(5) 0.6692(4) 0.2970(3) 0.0364(18) Uani 1 1 d . . . . .
H5 H 0.874536 0.637375 0.283597 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6496(5) 0.6857(3) 0.3350(3) 0.0260(15) Uani 1 1 d . . . . .
C7 C 0.7646(5) 0.7896(4) 0.3180(3) 0.0395(18) Uani 1 1 d . . . . .
H7 H 0.777153 0.841421 0.318904 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1890(5) 0.5827(3) 0.3682(3) 0.0280(15) Uani 1 1 d . . . . .
C4 C 0.7277(5) 0.6381(3) 0.3135(3) 0.0295(16) Uani 1 1 d . . . . .
C20 C 0.2745(5) 0.4796(3) 0.3188(3) 0.0315(16) Uani 1 1 d . . . . .
C17 C 0.0921(5) 0.5475(4) 0.3547(3) 0.0401(19) Uani 1 1 d . . . . .
H17 H 0.029828 0.570042 0.367140 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2834(5) 0.5488(3) 0.3503(3) 0.0249(15) Uani 1 1 d . . . . .
C8 C 0.6680(5) 0.7627(4) 0.3362(3) 0.0330(17) Uani 1 1 d . . . . .
C12 C 0.5880(5) 0.8175(4) 0.3566(3) 0.0363(17) Uani 1 1 d . . . . .
H12 H 0.527324 0.788820 0.370784 0.044 Uiso 1 1 calc R U . . .
C18 C 0.0835(5) 0.4806(4) 0.3235(4) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.016450 0.457734 0.314262 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8406(5) 0.7440(4) 0.2992(3) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.905619 0.763436 0.287866 0.051 Uiso 1 1 calc R U . . .
C1 C 0.3555(5) 0.7222(4) 0.2931(3) 0.0380(18) Uani 1 1 d . . . . .
H1A H 0.283356 0.706102 0.279641 0.057 Uiso 1 1 calc R U . . .
H1B H 0.384780 0.749588 0.259762 0.057 Uiso 1 1 calc R U . . .
H1C H 0.354056 0.754387 0.329132 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4594(5) 0.5987(4) 0.2365(3) 0.0404(18) Uani 1 1 d . . . . .
H2A H 0.505356 0.631130 0.214694 0.061 Uiso 1 1 calc R U . . .
H2B H 0.390520 0.594029 0.212580 0.061 Uiso 1 1 calc R U . . .
H2C H 0.492108 0.549737 0.241791 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3701(5) 0.4368(4) 0.3019(4) 0.0413(19) Uani 1 1 d . . . . .
H24 H 0.433975 0.468710 0.311266 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1747(6) 0.6432(4) 0.4707(3) 0.046(2) Uani 1 1 d . . . . .
H23A H 0.104932 0.621004 0.473852 0.070 Uiso 1 1 calc R U . . .
H23B H 0.178790 0.690637 0.492612 0.070 Uiso 1 1 calc R U . . .
H23C H 0.229696 0.609906 0.489140 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7128(5) 0.5551(4) 0.3098(4) 0.0404(19) Uani 1 1 d . . . . .
H9 H 0.637620 0.544624 0.317408 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1105(5) 0.7115(4) 0.3741(4) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.123093 0.719445 0.330945 0.076 Uiso 1 1 calc R U . . .
H22B H 0.117732 0.758592 0.396306 0.076 Uiso 1 1 calc R U . . .
H22C H 0.038834 0.692027 0.376354 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3860(6) 0.3655(4) 0.3404(4) 0.056(2) Uani 1 1 d . . . . .
H26A H 0.387932 0.377731 0.384221 0.084 Uiso 1 1 calc R U . . .
H26B H 0.452865 0.341977 0.332077 0.084 Uiso 1 1 calc R U . . .
H26C H 0.327271 0.331357 0.329454 0.084 Uiso 1 1 calc R U . . .
C27 C 0.7359(6) 0.6907(4) 0.4889(4) 0.0471(19) Uani 1 1 d . . . . .
H27C H 0.725087 0.718210 0.527003 0.057 Uiso 0.65(4) 1 calc R U P A 2
H27D H 0.705117 0.719827 0.453250 0.057 Uiso 0.65(4) 1 calc R U P A 2
H27A H 0.688630 0.728790 0.504138 0.057 Uiso 0.35(4) 1 calc R U P A 1
H27B H 0.750864 0.703965 0.446522 0.057 Uiso 0.35(4) 1 calc R U P A 1
C30 C 0.7628(5) 0.5693(4) 0.5233(4) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.762465 0.519999 0.503491 0.060 Uiso 1 1 calc R U . . .
H30B H 0.745486 0.563171 0.566287 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7829(6) 0.5170(4) 0.3609(4) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.857475 0.525108 0.354325 0.085 Uiso 1 1 calc R U . . .
H11B H 0.767873 0.463863 0.360338 0.085 Uiso 1 1 calc R U . . .
H11C H 0.768386 0.537747 0.400726 0.085 Uiso 1 1 calc R U . . .
C13 C 0.5449(6) 0.8670(4) 0.3031(4) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.601263 0.899712 0.291274 0.070 Uiso 1 1 calc R U . . .
H13B H 0.486175 0.896919 0.315837 0.070 Uiso 1 1 calc R U . . .
H13C H 0.519571 0.836084 0.267972 0.070 Uiso 1 1 calc R U . . .
C42 C 0.2721(7) 0.6941(5) 0.6344(4) 0.059(2) Uani 1 1 d . . . . .
H42A H 0.314370 0.690058 0.674609 0.071 Uiso 1 1 calc R U . . .
H42B H 0.299709 0.658158 0.605631 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3635(7) 0.4168(5) 0.2336(4) 0.062(2) Uani 1 1 d . . . . .
H25A H 0.303687 0.383228 0.223762 0.093 Uiso 1 1 calc R U . . .
H25B H 0.429266 0.392441 0.224326 0.093 Uiso 1 1 calc R U . . .
H25C H 0.353292 0.461909 0.208873 0.093 Uiso 1 1 calc R U . . .
C14 C 0.6320(7) 0.8667(4) 0.4098(4) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.656807 0.835676 0.444965 0.088 Uiso 1 1 calc R U . . .
H14B H 0.576205 0.899911 0.421561 0.088 Uiso 1 1 calc R U . . .
H14C H 0.691161 0.895966 0.396913 0.088 Uiso 1 1 calc R U . . .
C41 C 0.1571(7) 0.6793(5) 0.6415(5) 0.076(3) Uani 1 1 d . . . . .
H41A H 0.123904 0.650999 0.605996 0.091 Uiso 1 1 calc R U . . .
H41B H 0.148307 0.651516 0.679738 0.091 Uiso 1 1 calc R U . . .
C31 C 0.6067(6) 0.8283(5) 0.5985(4) 0.064(2) Uani 1 1 d D . . . .
H31A H 0.628264 0.851305 0.560472 0.076 Uiso 1 1 calc R U . . .
H31B H 0.613551 0.773911 0.595090 0.076 Uiso 1 1 calc R U . . .
C29 C 0.8711(7) 0.6065(5) 0.5213(6) 0.089(4) Uani 1 1 d . . . . .
H29C H 0.902494 0.618011 0.563322 0.107 Uiso 0.65(4) 1 calc R U P A 2
H29D H 0.920231 0.573906 0.501051 0.107 Uiso 0.65(4) 1 calc R U P A 2
H29A H 0.922690 0.589326 0.554962 0.107 Uiso 0.35(4) 1 calc R U P A 1
H29B H 0.900538 0.599072 0.481256 0.107 Uiso 0.35(4) 1 calc R U P A 1
C10 C 0.7304(7) 0.5230(5) 0.2469(5) 0.074(3) Uani 1 1 d . . . . .
H10A H 0.684213 0.548254 0.215122 0.111 Uiso 1 1 calc R U . . .
H10B H 0.713896 0.470014 0.246340 0.111 Uiso 1 1 calc R U . . .
H10C H 0.804508 0.530075 0.238746 0.111 Uiso 1 1 calc R U . . .
C39 C 0.1795(8) 0.8030(6) 0.6198(6) 0.105(4) Uani 1 1 d . . . . .
H39A H 0.192236 0.845299 0.648318 0.126 Uiso 1 1 calc R U . . .
H39B H 0.146757 0.822234 0.580113 0.126 Uiso 1 1 calc R U . . .
C40 C 0.1121(9) 0.7532(6) 0.6438(6) 0.108(4) Uani 1 1 d . U . . .
H40A H 0.042099 0.754528 0.619816 0.130 Uiso 1 1 calc R U . . .
H40B H 0.102172 0.766448 0.686911 0.130 Uiso 1 1 calc R U . . .
C32 C 0.6730(8) 0.8562(6) 0.6531(5) 0.093(3) Uani 1 1 d D . . . .
H32A H 0.723312 0.817833 0.669781 0.111 Uiso 1 1 calc R U . . .
H32B H 0.713330 0.900655 0.642570 0.111 Uiso 1 1 calc R U . . .
C34 C 0.4954(10) 0.8798(8) 0.6667(5) 0.126(5) Uani 1 1 d D . . . .
H34A H 0.473493 0.932246 0.662839 0.152 Uiso 1 1 calc R U . . .
H34B H 0.443379 0.852926 0.689573 0.152 Uiso 1 1 calc R U . . .
C28B C 0.8496(10) 0.6776(8) 0.4841(14) 0.063(6) Uani 0.65(4) 1 d . . P A 2
H28A H 0.892773 0.719187 0.502107 0.076 Uiso 0.65(4) 1 calc R U P A 2
H28B H 0.864607 0.670774 0.440798 0.076 Uiso 0.65(4) 1 calc R U P A 2
C33 C 0.5959(11) 0.8745(9) 0.6975(6) 0.148(5) Uani 1 1 d D U . . .
H33A H 0.596534 0.835495 0.729354 0.178 Uiso 1 1 calc R U . . .
H33B H 0.615281 0.922008 0.717991 0.178 Uiso 1 1 calc R U . . .
O5 O -0.0558(14) 0.8977(9) 0.4669(9) 0.121(4) Uiso 0.5 1 d D U P B -1
C46 C -0.033(2) 0.9319(11) 0.5242(11) 0.121(4) Uiso 0.5 1 d D U P B -1
H46A H 0.022730 0.902440 0.547985 0.145 Uiso 0.5 1 calc R U P B -1
H46B H -0.096840 0.930220 0.546734 0.145 Uiso 0.5 1 calc R U P B -1
C43 C 0.005(3) 1.0126(11) 0.5228(9) 0.121(4) Uiso 0.5 1 d D U P B -1
H43A H 0.077009 1.018765 0.544308 0.145 Uiso 0.5 1 calc R U P B -1
H43B H -0.044495 1.046851 0.540677 0.145 Uiso 0.5 1 calc R U P B -1
C44 C 0.006(2) 1.0237(12) 0.4497(10) 0.121(4) Uiso 0.5 1 d D U P B -1
H44A H -0.040108 1.065575 0.435281 0.145 Uiso 0.5 1 calc R U P B -1
H44B H 0.078472 1.032933 0.438283 0.145 Uiso 0.5 1 calc R U P B -1
C45 C -0.036(2) 0.9522(12) 0.4232(10) 0.121(4) Uiso 0.5 1 d D U P B -1
H45A H -0.103245 0.962355 0.397652 0.145 Uiso 0.5 1 calc R U P B -1
H45B H 0.014828 0.932261 0.395797 0.145 Uiso 0.5 1 calc R U P B -1
Li1 Li 0.3831(11) 0.8018(8) 0.5608(8) 0.064(4) Uani 1 1 d . . . . .
C28A C 0.838(2) 0.6859(17) 0.530(3) 0.073(10) Uani 0.35(4) 1 d . . P A 1
H28C H 0.825275 0.695735 0.573642 0.087 Uiso 0.35(4) 1 calc R U P A 1
H28D H 0.891170 0.721090 0.517334 0.087 Uiso 0.35(4) 1 calc R U P A 1
O3 O 0.3114(6) 0.8778(3) 0.5127(4) 0.098(3) Uani 1 1 d D . . . .
C28 C 0.340(2) 0.9502(8) 0.5241(9) 0.112(3) Uiso 0.59(2) 1 d D . P C 1
H28E H 0.417547 0.952853 0.534316 0.135 Uiso 0.59(2) 1 calc R U P C 1
H28F H 0.305401 0.968133 0.560156 0.135 Uiso 0.59(2) 1 calc R U P C 1
C35 C 0.309(2) 1.0000(12) 0.4697(9) 0.112(3) Uiso 0.59(2) 1 d D . P C 1
H35A H 0.240064 1.024054 0.473526 0.135 Uiso 0.59(2) 1 calc R U P C 1
H35B H 0.363534 1.038660 0.465404 0.135 Uiso 0.59(2) 1 calc R U P C 1
C37 C 0.287(2) 0.8762(11) 0.4460(8) 0.112(3) Uiso 0.59(2) 1 d D . P C 1
H37A H 0.212872 0.860803 0.436283 0.135 Uiso 0.59(2) 1 calc R U P C 1
H37B H 0.333230 0.839213 0.428088 0.135 Uiso 0.59(2) 1 calc R U P C 1
C36 C 0.304(2) 0.9487(13) 0.4181(9) 0.112(3) Uiso 0.59(2) 1 d D . P C 1
H36A H 0.370222 0.949459 0.397596 0.135 Uiso 0.59(2) 1 calc R U P C 1
H36B H 0.243940 0.961312 0.387558 0.135 Uiso 0.59(2) 1 calc R U P C 1
C47 C 0.321(3) 0.905(2) 0.4258(16) 0.112(3) Uiso 0.41(2) 1 d D . P C 2
H47A H 0.285652 0.918853 0.385171 0.135 Uiso 0.41(2) 1 calc R U P C 2
H47B H 0.384471 0.875199 0.419480 0.135 Uiso 0.41(2) 1 calc R U P C 2
C38 C 0.245(2) 0.8606(17) 0.4622(11) 0.112(3) Uiso 0.41(2) 1 d D . P C 2
H38A H 0.173492 0.882302 0.462062 0.135 Uiso 0.41(2) 1 calc R U P C 2
H38B H 0.241953 0.807218 0.452134 0.135 Uiso 0.41(2) 1 calc R U P C 2
C49 C 0.294(3) 0.9539(10) 0.5216(13) 0.112(3) Uiso 0.41(2) 1 d D . P C 2
H49A H 0.330543 0.973107 0.560392 0.135 Uiso 0.41(2) 1 calc R U P C 2
H49B H 0.218557 0.967717 0.517962 0.135 Uiso 0.41(2) 1 calc R U P C 2
C48 C 0.351(3) 0.9746(19) 0.4644(13) 0.112(3) Uiso 0.41(2) 1 d D . P C 2
H48A H 0.428648 0.979253 0.473854 0.135 Uiso 0.41(2) 1 calc R U P C 2
H48B H 0.322398 1.020378 0.444471 0.135 Uiso 0.41(2) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Cl2 2.8172(18) 3_666 ?
Y1 Cl2 2.6914(17) . ?
Y1 Cl1 2.6425(18) . ?
Y1 Si1 2.959(2) . ?
Y1 O1 2.427(4) . ?
Y1 N2 2.236(5) . ?
Y1 N1 2.258(5) . ?
Cl1 Li1 2.312(14) . ?
Si1 N2 1.716(5) . ?
Si1 N1 1.721(5) . ?
Si1 C1 1.879(6) . ?
Si1 C2 1.872(7) . ?
O1 C27 1.448(8) . ?
O1 C30 1.459(8) . ?
N2 C15 1.418(7) . ?
N1 C3 1.412(7) . ?
O4 C42 1.431(9) . ?
O4 C39 1.427(10) . ?
O4 Li1 1.903(16) . ?
C21 H21 1.0000 . ?
C21 C16 1.527(9) . ?
C21 C23 1.527(10) . ?
C21 C22 1.533(9) . ?
O2 C31 1.427(10) . ?
O2 C34 1.412(11) . ?
O2 Li1 1.924(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(9) . ?
C19 C18 1.383(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(9) . ?
C5 C6 1.373(10) . ?
C3 C4 1.423(9) . ?
C3 C8 1.411(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(9) . ?
C7 C6 1.360(10) . ?
C16 C17 1.392(9) . ?
C16 C15 1.430(9) . ?
C4 C9 1.514(9) . ?
C20 C15 1.428(9) . ?
C20 C24 1.512(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(9) . ?
C8 C12 1.513(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(9) . ?
C12 C14 1.527(10) . ?
C18 H18 0.9500 . ?
C6 H6 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C26 1.543(10) . ?
C24 C25 1.532(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C11 1.526(10) . ?
C9 C10 1.528(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28B 1.473(15) . ?
C27 C28A 1.51(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.533(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.504(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.456(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.484(10) . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28B 1.53(2) . ?
C29 C28A 1.52(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.378(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.475(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.389(13) . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O5 C46 1.404(17) . ?
O5 C45 1.410(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C43 1.538(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.609(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.495(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Li1 O3 1.910(18) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
O3 C28 1.375(14) . ?
O3 C37 1.462(15) . ?
O3 C38 1.362(17) . ?
O3 C49 1.409(17) . ?
C28 H28E 0.9900 . ?
C28 H28F 0.9900 . ?
C28 C35 1.515(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.456(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.468(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C38 1.523(19) . ?
C47 C48 1.546(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.542(19) . ?
C48 H48A 0.9900 . ?
C48 H48B 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
Cl2 Y1 Cl2 75.16(6) . 3_666 ?
Cl2 Y1 Si1 141.34(5) 3_666 . ?
Cl2 Y1 Si1 111.26(6) . . ?
Cl1 Y1 Cl2 152.38(6) . . ?
Cl1 Y1 Cl2 80.37(5) . 3_666 ?
Cl1 Y1 Si1 95.84(6) . . ?
O1 Y1 Cl2 82.01(11) . . ?
O1 Y1 Cl2 95.03(12) . 3_666 ?
O1 Y1 Cl1 87.61(12) . . ?
O1 Y1 Si1 123.40(11) . . ?
N2 Y1 Cl2 96.82(13) . . ?
N2 Y1 Cl2 107.68(14) . 3_666 ?
N2 Y1 Cl1 102.73(13) . . ?
N2 Y1 Si1 35.22(13) . . ?
N2 Y1 O1 156.23(17) . . ?
N2 Y1 N1 70.33(18) . . ?
N1 Y1 Cl2 112.75(13) . . ?
N1 Y1 Cl2 171.87(13) . 3_666 ?
N1 Y1 Cl1 92.29(13) . . ?
N1 Y1 Si1 35.39(13) . . ?
N1 Y1 O1 88.12(16) . . ?
Y1 Cl2 Y1 104.84(6) . 3_666 ?
Li1 Cl1 Y1 157.2(4) . . ?
N2 Si1 Y1 48.71(17) . . ?
N2 Si1 N1 97.7(2) . . ?
N2 Si1 C1 111.3(3) . . ?
N2 Si1 C2 116.6(3) . . ?
N1 Si1 Y1 49.48(17) . . ?
N1 Si1 C1 116.9(3) . . ?
N1 Si1 C2 112.7(3) . . ?
C1 Si1 Y1 122.8(2) . . ?
C2 Si1 Y1 134.8(2) . . ?
C2 Si1 C1 102.4(3) . . ?
C27 O1 Y1 121.1(4) . . ?
C27 O1 C30 106.9(5) . . ?
C30 O1 Y1 132.0(4) . . ?
Si1 N2 Y1 96.1(2) . . ?
C15 N2 Y1 141.4(4) . . ?
C15 N2 Si1 122.3(4) . . ?
Si1 N1 Y1 95.1(2) . . ?
C3 N1 Y1 139.4(4) . . ?
C3 N1 Si1 125.1(4) . . ?
C42 O4 Li1 124.5(6) . . ?
C39 O4 C42 107.2(6) . . ?
C39 O4 Li1 127.0(7) . . ?
C16 C21 H21 107.7 . . ?
C16 C21 C22 112.1(6) . . ?
C23 C21 H21 107.7 . . ?
C23 C21 C16 110.7(6) . . ?
C23 C21 C22 110.7(6) . . ?
C22 C21 H21 107.7 . . ?
C31 O2 Li1 120.6(6) . . ?
C34 O2 C31 110.6(7) . . ?
C34 O2 Li1 124.6(7) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.6(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C6 C5 C4 122.6(6) . . ?
N1 C3 C4 119.4(5) . . ?
C8 C3 N1 121.6(6) . . ?
C8 C3 C4 119.0(6) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.3(7) . . ?
C17 C16 C21 118.8(6) . . ?
C17 C16 C15 119.4(6) . . ?
C15 C16 C21 121.8(5) . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 C9 119.5(6) . . ?
C3 C4 C9 121.9(6) . . ?
C19 C20 C15 119.1(6) . . ?
C19 C20 C24 118.4(6) . . ?
C15 C20 C24 122.4(6) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(6) . . ?
C18 C17 H17 118.9 . . ?
N2 C15 C16 120.6(5) . . ?
N2 C15 C20 121.0(5) . . ?
C20 C15 C16 118.4(5) . . ?
C3 C8 C12 122.6(6) . . ?
C7 C8 C3 118.7(6) . . ?
C7 C8 C12 118.7(6) . . ?
C8 C12 H12 107.8 . . ?
C8 C12 C13 111.1(6) . . ?
C8 C12 C14 113.4(6) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 108.7(6) . . ?
C19 C18 C17 118.3(6) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.8(6) . . ?
C7 C6 H6 120.6 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C20 C24 H24 107.9 . . ?
C20 C24 C26 111.3(6) . . ?
C20 C24 C25 112.5(6) . . ?
C26 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 109.1(6) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C9 H9 107.2 . . ?
C4 C9 C11 110.3(6) . . ?
C4 C9 C10 113.3(6) . . ?
C11 C9 H9 107.2 . . ?
C11 C9 C10 111.3(6) . . ?
C10 C9 H9 107.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27C 110.5 . . ?
O1 C27 H27D 110.5 . . ?
O1 C27 H27A 110.4 . . ?
O1 C27 H27B 110.4 . . ?
O1 C27 C28B 106.3(8) . . ?
O1 C27 C28A 106.6(11) . . ?
H27C C27 H27D 108.7 . . ?
H27A C27 H27B 108.6 . . ?
C28B C27 H27C 110.5 . . ?
C28B C27 H27D 110.5 . . ?
C28A C27 H27A 110.4 . . ?
C28A C27 H27B 110.4 . . ?
O1 C30 H30A 110.6 . . ?
O1 C30 H30B 110.6 . . ?
O1 C30 C29 105.7(6) . . ?
H30A C30 H30B 108.7 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 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 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C42 H42A 110.5 . . ?
O4 C42 H42B 110.5 . . ?
O4 C42 C41 106.3(7) . . ?
H42A C42 H42B 108.7 . . ?
C41 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
H41A C41 H41B 109.1 . . ?
C40 C41 C42 103.1(8) . . ?
C40 C41 H41A 111.1 . . ?
C40 C41 H41B 111.1 . . ?
O2 C31 H31A 110.6 . . ?
O2 C31 H31B 110.6 . . ?
O2 C31 C32 105.9(8) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C30 C29 H29C 110.7 . . ?
C30 C29 H29D 110.7 . . ?
C30 C29 H29A 112.0 . . ?
C30 C29 H29B 112.0 . . ?
H29C C29 H29D 108.8 . . ?
H29A C29 H29B 109.7 . . ?
C28B C29 C30 105.4(8) . . ?
C28B C29 H29C 110.7 . . ?
C28B C29 H29D 110.7 . . ?
C28A C29 C30 98.6(14) . . ?
C28A C29 H29A 112.0 . . ?
C28A C29 H29B 112.0 . . ?
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 . . ?
O4 C39 H39A 109.7 . . ?
O4 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 O4 109.8(8) . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C39 C40 C41 109.1(9) . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 C31 104.0(9) . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
O2 C34 H34A 110.2 . . ?
O2 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C33 C34 O2 107.4(10) . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
C27 C28B C29 103.1(12) . . ?
C27 C28B H28A 111.1 . . ?
C27 C28B H28B 111.1 . . ?
C29 C28B H28A 111.1 . . ?
C29 C28B H28B 111.1 . . ?
H28A C28B H28B 109.1 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C34 C33 C32 109.3(11) . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C46 O5 C45 105.0(18) . . ?
O5 C46 H46A 108.2 . . ?
O5 C46 H46B 108.2 . . ?
O5 C46 C43 116.2(17) . . ?
H46A C46 H46B 107.4 . . ?
C43 C46 H46A 108.2 . . ?
C43 C46 H46B 108.2 . . ?
C46 C43 H43A 111.9 . . ?
C46 C43 H43B 111.9 . . ?
C46 C43 C44 99.6(11) . . ?
H43A C43 H43B 109.6 . . ?
C44 C43 H43A 111.9 . . ?
C44 C43 H43B 111.9 . . ?
C43 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
C45 C44 C43 104.2(13) . . ?
C45 C44 H44A 110.9 . . ?
C45 C44 H44B 110.9 . . ?
O5 C45 C44 114.9(17) . . ?
O5 C45 H45A 108.6 . . ?
O5 C45 H45B 108.6 . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
O4 Li1 Cl1 121.4(7) . . ?
O4 Li1 O2 112.6(8) . . ?
O4 Li1 O3 102.9(7) . . ?
O2 Li1 Cl1 106.5(6) . . ?
O3 Li1 Cl1 105.6(8) . . ?
O3 Li1 O2 106.8(7) . . ?
C27 C28A C29 102(2) . . ?
C27 C28A H28C 111.3 . . ?
C27 C28A H28D 111.3 . . ?
C29 C28A H28C 111.3 . . ?
C29 C28A H28D 111.3 . . ?
H28C C28A H28D 109.2 . . ?
C28 O3 Li1 118.7(11) . . ?
C28 O3 C37 103.1(11) . . ?
C37 O3 Li1 125.6(11) . . ?
C38 O3 Li1 120.8(15) . . ?
C38 O3 C49 104.0(16) . . ?
C49 O3 Li1 134.3(15) . . ?
O3 C28 H28E 109.1 . . ?
O3 C28 H28F 109.1 . . ?
O3 C28 C35 112.3(15) . . ?
H28E C28 H28F 107.9 . . ?
C35 C28 H28E 109.1 . . ?
C35 C28 H28F 109.1 . . ?
C28 C35 H35A 111.2 . . ?
C28 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
C36 C35 C28 102.7(17) . . ?
C36 C35 H35A 111.2 . . ?
C36 C35 H35B 111.2 . . ?
O3 C37 H37A 109.2 . . ?
O3 C37 H37B 109.2 . . ?
O3 C37 C36 111.9(15) . . ?
H37A C37 H37B 107.9 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C35 C36 C37 104.2(17) . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
H47A C47 H47B 108.6 . . ?
C38 C47 H47A 110.5 . . ?
C38 C47 H47B 110.5 . . ?
C38 C47 C48 106(2) . . ?
C48 C47 H47A 110.5 . . ?
C48 C47 H47B 110.5 . . ?
O3 C38 C47 86(2) . . ?
O3 C38 H38A 114.3 . . ?
O3 C38 H38B 114.3 . . ?
C47 C38 H38A 114.3 . . ?
C47 C38 H38B 114.3 . . ?
H38A C38 H38B 111.4 . . ?
O3 C49 H49A 113.3 . . ?
O3 C49 H49B 113.3 . . ?
O3 C49 C48 92.1(19) . . ?
H49A C49 H49B 110.6 . . ?
C48 C49 H49A 113.3 . . ?
C48 C49 H49B 113.3 . . ?
C47 C48 H48A 112.2 . . ?
C47 C48 H48B 112.2 . . ?
C49 C48 C47 98(2) . . ?
C49 C48 H48A 112.2 . . ?
C49 C48 H48B 112.2 . . ?
H48A C48 H48B 109.8 . . ?

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 Si1 N2 C15 176.3(6) . . . . ?
Y1 Si1 N1 C3 173.4(6) . . . . ?
Y1 O1 C27 C28B -145.6(13) . . . . ?
Y1 O1 C27 C28A 172(3) . . . . ?
Y1 O1 C30 C29 160.4(6) . . . . ?
Y1 N2 C15 C16 79.2(8) . . . . ?
Y1 N2 C15 C20 -99.6(8) . . . . ?
Y1 N1 C3 C4 77.4(8) . . . . ?
Y1 N1 C3 C8 -99.7(7) . . . . ?
Si1 N2 C15 C16 -94.9(6) . . . . ?
Si1 N2 C15 C20 86.2(6) . . . . ?
Si1 N1 C3 C4 -92.6(6) . . . . ?
Si1 N1 C3 C8 90.4(7) . . . . ?
O1 C27 C28B C29 -34.4(19) . . . . ?
O1 C27 C28A C29 33(3) . . . . ?
O1 C30 C29 C28B -0.8(15) . . . . ?
O1 C30 C29 C28A 40(2) . . . . ?
N2 Si1 N1 Y1 -7.2(2) . . . . ?
N2 Si1 N1 C3 166.2(5) . . . . ?
N1 Si1 N2 Y1 7.3(2) . . . . ?
N1 Si1 N2 C15 -176.3(5) . . . . ?
N1 C3 C4 C5 -174.3(6) . . . . ?
N1 C3 C4 C9 3.9(9) . . . . ?
N1 C3 C8 C7 174.9(6) . . . . ?
N1 C3 C8 C12 -4.7(10) . . . . ?
O4 C42 C41 C40 -21.0(11) . . . . ?
O4 C39 C40 C41 -9.9(16) . . . . ?
C21 C16 C17 C18 -179.5(7) . . . . ?
C21 C16 C15 N2 -0.1(9) . . . . ?
C21 C16 C15 C20 178.8(6) . . . . ?
O2 C31 C32 C33 13.5(12) . . . . ?
O2 C34 C33 C32 14.3(18) . . . . ?
C19 C20 C15 N2 179.4(6) . . . . ?
C19 C20 C15 C16 0.5(9) . . . . ?
C19 C20 C24 C26 -65.7(9) . . . . ?
C19 C20 C24 C25 57.1(9) . . . . ?
C5 C4 C9 C11 71.8(8) . . . . ?
C5 C4 C9 C10 -53.8(9) . . . . ?
C3 C4 C9 C11 -106.4(7) . . . . ?
C3 C4 C9 C10 128.0(7) . . . . ?
C3 C8 C12 C13 -114.0(7) . . . . ?
C3 C8 C12 C14 123.2(7) . . . . ?
C7 C8 C12 C13 66.3(8) . . . . ?
C7 C8 C12 C14 -56.5(9) . . . . ?
C16 C17 C18 C19 0.8(11) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
C4 C3 C8 C7 -2.1(9) . . . . ?
C4 C3 C8 C12 178.2(6) . . . . ?
C20 C19 C18 C17 -0.1(12) . . . . ?
C17 C16 C15 N2 -178.8(6) . . . . ?
C17 C16 C15 C20 0.1(9) . . . . ?
C15 C16 C17 C18 -0.8(11) . . . . ?
C15 C20 C24 C26 110.4(7) . . . . ?
C15 C20 C24 C25 -126.7(7) . . . . ?
C8 C3 C4 C5 2.8(9) . . . . ?
C8 C3 C4 C9 -179.0(6) . . . . ?
C8 C7 C6 C5 1.1(11) . . . . ?
C18 C19 C20 C15 -0.6(11) . . . . ?
C18 C19 C20 C24 175.7(7) . . . . ?
C6 C5 C4 C3 -1.6(10) . . . . ?
C6 C5 C4 C9 -179.9(7) . . . . ?
C6 C7 C8 C3 0.1(10) . . . . ?
C6 C7 C8 C12 179.8(7) . . . . ?
C1 Si1 N2 Y1 -115.5(3) . . . . ?
C1 Si1 N2 C15 60.8(5) . . . . ?
C1 Si1 N1 Y1 111.5(3) . . . . ?
C1 Si1 N1 C3 -75.1(6) . . . . ?
C2 Si1 N2 Y1 127.6(3) . . . . ?
C2 Si1 N2 C15 -56.1(6) . . . . ?
C2 Si1 N1 Y1 -130.4(3) . . . . ?
C2 Si1 N1 C3 43.1(6) . . . . ?
C24 C20 C15 N2 3.3(10) . . . . ?
C24 C20 C15 C16 -175.6(6) . . . . ?
C23 C21 C16 C17 73.7(8) . . . . ?
C23 C21 C16 C15 -105.0(7) . . . . ?
C22 C21 C16 C17 -50.5(9) . . . . ?
C22 C21 C16 C15 130.8(7) . . . . ?
C27 O1 C30 C29 -20.6(9) . . . . ?
C30 O1 C27 C28B 35.2(15) . . . . ?
C30 O1 C27 C28A -8(3) . . . . ?
C30 C29 C28B C27 21(2) . . . . ?
C30 C29 C28A C27 -43(3) . . . . ?
C42 O4 C39 C40 -4.2(14) . . . . ?
C42 C41 C40 C39 18.9(14) . . . . ?
C31 O2 C34 C33 -5.3(16) . . . . ?
C31 C32 C33 C34 -17.3(17) . . . . ?
C39 O4 C42 C41 15.9(10) . . . . ?
C34 O2 C31 C32 -5.6(12) . . . . ?
O5 C46 C43 C44 -2(3) . . . . ?
C46 O5 C45 C44 3(3) . . . . ?
C46 C43 C44 C45 3(3) . . . . ?
C43 C44 C45 O5 -4(3) . . . . ?
C45 O5 C46 C43 0(3) . . . . ?
Li1 O4 C42 C41 -151.6(8) . . . . ?
Li1 O4 C39 C40 162.9(10) . . . . ?
Li1 O2 C31 C32 -163.5(9) . . . . ?
Li1 O2 C34 C33 151.6(12) . . . . ?
Li1 O3 C28 C35 158.3(19) . . . . ?
Li1 O3 C37 C36 -139.8(18) . . . . ?
Li1 O3 C38 C47 -118.4(17) . . . . ?
Li1 O3 C49 C48 120(2) . . . . ?
O3 C28 C35 C36 -24(3) . . . . ?
O3 C37 C36 C35 -16(3) . . . . ?
O3 C49 C48 C47 32(3) . . . . ?
C28 O3 C37 C36 1(3) . . . . ?
C28 C35 C36 C37 22(3) . . . . ?
C37 O3 C28 C35 14(3) . . . . ?
C38 O3 C49 C48 -71(3) . . . . ?
C38 C47 C48 C49 6(3) . . . . ?
C49 O3 C38 C47 71(2) . . . . ?
C48 C47 C38 O3 -42(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT201_moa222a             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 4 Report
C28 C35 C36 C37
RESPONSE: One of tetrahydrofuran molecules is disordered over
two proximate positions; therefore, the corresponding atoms were refined
in the isotropic approximation.
;
