#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:53:49 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061143
loop_
_publ_author_name
'Mironova, Olga A.'
'Lashchenko, Daniil I.'
'Ryadun, Aleksey A.'
'Sukhikh, Taisiya S.'
'Bashirov, Denis A.'
'Pushkarevsky, Nikolay A.'
'Konchenko, Sergey N.'
_publ_section_title
;
 Synthesis and photophysical properties of rare earth complexes bearing
 silanediamido ligands Me2Si(NAryl)22− (Aryl = Dipp, Mes)
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2351
_journal_page_last               2359
_journal_paper_doi               10.1039/D1NJ05722G
_journal_volume                  46
_journal_year                    2022
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2021-11-19 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.009(8)
_cell_angle_beta                 96.301(7)
_cell_angle_gamma                106.915(7)
_cell_formula_units_Z            2
_cell_length_a                   10.178(3)
_cell_length_b                   12.127(3)
_cell_length_c                   16.974(4)
_cell_measurement_reflns_used    1655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      2.28
_cell_volume                     1966.0(9)
_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)'
_diffrn_ambient_temperature      150(2)
_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_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_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_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
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.089
_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_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0546
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3974
_reflns_number_total             6425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05722g2.cif
_cod_data_source_block           ss15
_cod_depositor_comments
'Adding full bibliography for 7061141--7061148.cif.'
_cod_original_cell_volume        1966.2(9)
_cod_database_code               7061143
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.759
_shelx_estimated_absorpt_t_min   0.717
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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) . . . . ?
