#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:11:59 +0300 (Fri, 05 May 2023) $
#$Revision: 283186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568675.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_1568675
loop_
_publ_author_name
'Xu, Qingshuang'
'Zhang, Yutao'
'Zhu, Mingming'
'Yan, Chenxu'
'Mao, Wenle'
'Zhu, Wei-Hong'
'Guo, Zhiqian'
_publ_section_title
;
 Bent-to-planar Si-rhodamines: a distinct rehybridization lights up NIR-II
 fluorescence for tracking nitric oxide in the Alzheimer's disease brain.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              4091
_journal_page_last               4101
_journal_paper_doi               10.1039/d3sc00193h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C30 H44 Cl3 N3 O Si'
_chemical_formula_weight         597.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.135(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8497(8)
_cell_length_b                   15.4899(12)
_cell_length_c                   20.3611(14)
_cell_measurement_reflns_used    4976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.446
_cell_measurement_theta_min      4.814
_cell_volume                     3395.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26357
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.407
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0048(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0718
_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)+(0.0912P)²+3.9719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3908
_reflns_number_total             5966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00193h2.cif
_cod_data_source_block           mo_d8v19182_0m
_cod_depositor_comments
'Adding full bibliography for 1568674--1568676.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568675
_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_min   0.937
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Si1 Si 0.34941(10) 0.83842(6) 0.45184(5) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.5023(3) 0.7827(2) 0.22252(15) 0.0542(9) Uani 1 1 d . . . . .
N2 N 0.0949(3) 0.7919(2) 0.65082(16) 0.0466(8) Uani 1 1 d . . . . .
N3 N 0.2174(3) 0.5553(2) 0.41284(17) 0.0545(9) Uani 1 1 d . . . . .
O1 O 0.1030(4) 0.4507(2) 0.3638(2) 0.1097(15) Uani 1 1 d . . . . .
Cl1 Cl 0.40110(11) 0.50892(7) 0.13818(5) 0.0599(4) Uani 1 1 d . . . . .
C1 C 0.3696(3) 0.7669(2) 0.37959(17) 0.0388(8) Uani 1 1 d . . . . .
C2 C 0.4296(3) 0.7988(2) 0.32980(17) 0.0441(9) Uani 1 1 d . . . . .
H2 H 0.4585 0.8554 0.3329 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4501(3) 0.7488(3) 0.27287(17) 0.0438(9) Uani 1 1 d . . . . .
C4 C 0.4124(4) 0.6611(3) 0.27257(18) 0.0468(9) Uani 1 1 d . . . . .
H4 H 0.4300 0.6249 0.2385 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3509(4) 0.6295(3) 0.32138(18) 0.0461(9) Uani 1 1 d . . . . .
H5 H 0.3251 0.5722 0.3188 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3237(3) 0.6798(2) 0.37657(17) 0.0388(8) Uani 1 1 d . . . . .
C7 C 0.2550(3) 0.6440(2) 0.42434(18) 0.0405(9) Uani 1 1 d . . . . .
C8 C 0.2199(3) 0.6826(2) 0.48194(18) 0.0396(8) Uani 1 1 d . . . . .
C9 C 0.1448(4) 0.6364(3) 0.52262(19) 0.0484(10) Uani 1 1 d . . . . .
H9 H 0.1213 0.5802 0.5108 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1060(4) 0.6707(3) 0.5778(2) 0.0511(10) Uani 1 1 d . . . . .
H10 H 0.0582 0.6375 0.6030 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1372(3) 0.7567(2) 0.59754(18) 0.0436(9) Uani 1 1 d . . . . .
C12 C 0.2138(3) 0.8034(2) 0.55773(18) 0.0421(9) Uani 1 1 d . . . . .
H12 H 0.2372 0.8595 0.5700 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2542(3) 0.7693(2) 0.50231(17) 0.0392(8) Uani 1 1 d . . . . .
C14 C 0.2636(5) 0.9380(3) 0.4241(2) 0.0696(13) Uani 1 1 d . . . . .
H14A H 0.3120 0.9713 0.3968 0.104 Uiso 1 1 calc R U . . .
H14B H 0.2486 0.9715 0.4619 0.104 Uiso 1 1 calc R U . . .
H14C H 0.1858 0.9228 0.3990 0.104 Uiso 1 1 calc R U . . .
C15 C 0.5016(4) 0.8660(3) 0.49853(19) 0.0523(10) Uani 1 1 d . . . . .
H15A H 0.5475 0.8140 0.5099 0.078 Uiso 1 1 calc R U . . .
H15B H 0.4889 0.8965 0.5382 0.078 Uiso 1 1 calc R U . . .
H15C H 0.5475 0.9019 0.4717 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6526(5) 0.6888(5) 0.1751(3) 0.104(2) Uani 1 1 d . . . . .
H16A H 0.6626 0.6526 0.1378 0.157 Uiso 1 1 calc R U . . .
H16B H 0.6601 0.6545 0.2146 0.157 Uiso 1 1 calc R U . . .
H16C H 0.7157 0.7327 0.1792 0.157 Uiso 1 1 calc R U . . .
C17 C 0.5260(4) 0.7308(3) 0.1650(2) 0.0622(12) Uani 1 1 d . . . . .
H17A H 0.5203 0.7676 0.1261 0.075 Uiso 1 1 calc R U . . .
H17B H 0.4629 0.6865 0.1571 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5330(5) 0.8749(3) 0.2190(2) 0.0638(13) Uani 1 1 d . . . . .
H18A H 0.6006 0.8820 0.1925 0.077 Uiso 1 1 calc R U . . .
H18B H 0.5609 0.8961 0.2632 0.077 Uiso 1 1 calc R U . . .
C19 C 0.4243(6) 0.9274(4) 0.1895(3) 0.102(2) Uani 1 1 d . . . . .
H19A H 0.3911 0.9030 0.1476 0.152 Uiso 1 1 calc R U . . .
H19B H 0.4505 0.9856 0.1831 0.152 Uiso 1 1 calc R U . . .
H19C H 0.3615 0.9271 0.2188 0.152 Uiso 1 1 calc R U . . .
C20 C 0.0161(4) 0.7429(3) 0.6911(2) 0.0563(11) Uani 1 1 d . . . . .
H20A H -0.0378 0.7049 0.6626 0.068 Uiso 1 1 calc R U . . .
H20B H -0.0360 0.7827 0.7120 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0915(5) 0.6901(4) 0.7436(2) 0.0798(15) Uani 1 1 d . . . . .
H21A H 0.1462 0.6527 0.7232 0.120 Uiso 1 1 calc R U . . .
H21B H 0.0369 0.6561 0.7668 0.120 Uiso 1 1 calc R U . . .
H21C H 0.1395 0.7279 0.7742 0.120 Uiso 1 1 calc R U . . .
C22 C 0.1212(4) 0.8807(3) 0.6719(2) 0.0559(11) Uani 1 1 d . . . . .
H22A H 0.2019 0.8973 0.6603 0.067 Uiso 1 1 calc R U . . .
H22B H 0.1246 0.8841 0.7197 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0245(6) 0.9433(4) 0.6406(3) 0.0982(19) Uani 1 1 d . . . . .
H23A H 0.0292 0.9465 0.5938 0.147 Uiso 1 1 calc R U . . .
H23B H 0.0395 0.9994 0.6600 0.147 Uiso 1 1 calc R U . . .
H23C H -0.0566 0.9237 0.6479 0.147 Uiso 1 1 calc R U . . .
C24 C 0.3136(6) 0.4872(3) 0.4367(3) 0.0885(17) Uani 1 1 d . . . . .
H24A H 0.3122 0.4433 0.4027 0.106 Uiso 1 1 calc R U . . .
H24B H 0.3949 0.5141 0.4408 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3004(8) 0.4451(5) 0.4981(3) 0.122(3) Uani 1 1 d . . . . .
H25A H 0.2147 0.4269 0.4974 0.146 Uiso 1 1 calc R U . . .
H25B H 0.3181 0.4864 0.5337 0.146 Uiso 1 1 calc R U . . .
C26 C 0.3797(8) 0.3712(6) 0.5119(5) 0.163(4) Uani 1 1 d . . . . .
H26A H 0.3436 0.3221 0.4879 0.245 Uiso 1 1 calc R U . . .
H26B H 0.3886 0.3590 0.5585 0.245 Uiso 1 1 calc R U . . .
H26C H 0.4598 0.3830 0.4986 0.245 Uiso 1 1 calc R U . . .
C27 C 0.1156(5) 0.5299(3) 0.3770(2) 0.0724(14) Uani 1 1 d . . . . .
C28 C 0.0216(6) 0.5927(4) 0.3579(2) 0.0827(16) Uani 1 1 d . . . . .
H28 H 0.0389 0.6502 0.3688 0.099 Uiso 1 1 calc R U . . .
C29 C -0.0917(7) 0.5734(5) 0.3248(4) 0.136(3) Uani 1 1 d . . . . .
H29A H -0.1115 0.5165 0.3133 0.163 Uiso 1 1 calc R U . . .
H29B H -0.1494 0.6170 0.3137 0.163 Uiso 1 1 calc R U . . .
C30 C 0.2096(7) 0.3404(5) 0.0896(4) 0.130(3) Uani 1 1 d . . . . .
H30A H 0.2039 0.4022 0.0889 0.156 Uiso 0.5 1 d R U P A 1
H30B H 0.2958 0.3262 0.0897 0.156 Uiso 0.5 1 d R U P A 1
H30C H 0.2243 0.4000 0.1007 0.156 Uiso 0.5 1 d R U P B 2
H30D H 0.2702 0.3217 0.0618 0.156 Uiso 0.5 1 d R U P B 2
Cl2 Cl 0.1353(6) 0.3058(6) 0.0148(4) 0.208(3) Uani 0.5 1 d . U P C 1
Cl3 Cl 0.1704(7) 0.3094(7) 0.1621(5) 0.197(3) Uani 0.6 1 d . U P C 1
Cl2' Cl 0.0646(6) 0.3321(5) 0.0461(4) 0.195(3) Uani 0.5 1 d . U P C 2
Cl3' Cl 0.2278(9) 0.2834(10) 0.1602(7) 0.186(4) Uani 0.4 1 d . U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C15 Si1 C14 110.3(2) . . ?
C15 Si1 C1 110.84(18) . . ?
C14 Si1 C1 110.79(19) . . ?
C15 Si1 C13 111.51(17) . . ?
C14 Si1 C13 110.60(19) . . ?
C1 Si1 C13 102.60(16) . . ?
C3 N1 C17 121.9(3) . . ?
C3 N1 C18 122.6(3) . . ?
C17 N1 C18 115.4(3) . . ?
C11 N2 C22 123.1(3) . . ?
C11 N2 C20 121.5(3) . . ?
C22 N2 C20 115.4(3) . . ?
C27 N3 C7 125.4(4) . . ?
C27 N3 C24 117.9(4) . . ?
C7 N3 C24 116.1(4) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 Si1 118.8(3) . . ?
C6 C1 Si1 121.0(3) . . ?
C1 C2 C3 122.8(3) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
N1 C3 C4 121.5(3) . . ?
N1 C3 C2 122.0(4) . . ?
C4 C3 C2 116.6(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 123.2(4) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 C1 123.3(3) . . ?
C5 C6 C1 116.3(3) . . ?
C8 C7 C6 128.8(3) . . ?
C8 C7 N3 116.0(3) . . ?
C6 C7 N3 115.1(3) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 C13 123.2(3) . . ?
C9 C8 C13 116.6(3) . . ?
C10 C9 C8 122.9(4) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
N2 C11 C10 121.0(3) . . ?
N2 C11 C12 122.3(3) . . ?
C10 C11 C12 116.7(3) . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 Si1 119.1(3) . . ?
C8 C13 Si1 120.9(3) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C16 111.9(4) . . ?
N1 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N1 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N1 C18 C19 112.1(4) . . ?
N1 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N1 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 112.0(4) . . ?
N2 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 112.4(4) . . ?
N2 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N2 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N3 117.1(5) . . ?
C25 C24 H24A 108.0 . . ?
N3 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
N3 C24 H24B 108.0 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 C26 114.3(7) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 N3 118.3(6) . . ?
O1 C27 C28 123.5(5) . . ?
N3 C27 C28 118.2(5) . . ?
C29 C28 C27 123.7(6) . . ?
C29 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
Cl3' C30 Cl2' 114.0(6) . . ?
Cl3 C30 Cl2 123.7(7) . . ?
Cl3 C30 H30A 106.2 . . ?
Cl2 C30 H30A 106.0 . . ?
Cl3 C30 H30B 106.8 . . ?
Cl2 C30 H30B 106.3 . . ?
H30A C30 H30B 106.9 . . ?
Cl3' C30 H30C 107.8 . . ?
Cl2' C30 H30C 108.0 . . ?
Cl3' C30 H30D 109.2 . . ?
Cl2' C30 H30D 108.9 . . ?
H30C C30 H30D 108.8 . . ?
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
Si1 C15 1.850(4) . ?
Si1 C14 1.853(4) . ?
Si1 C1 1.876(4) . ?
Si1 C13 1.879(4) . ?
N1 C3 1.339(5) . ?
N1 C17 1.470(5) . ?
N1 C18 1.470(5) . ?
N2 C11 1.345(5) . ?
N2 C22 1.459(5) . ?
N2 C20 1.467(5) . ?
N3 C27 1.307(6) . ?
N3 C7 1.445(5) . ?
N3 C24 1.521(6) . ?
O1 C27 1.259(6) . ?
C1 C2 1.364(5) . ?
C1 C6 1.437(5) . ?
C2 C3 1.434(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(5) . ?
C4 C5 1.355(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.428(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.411(5) . ?
C7 C8 1.410(5) . ?
C8 C9 1.425(5) . ?
C8 C13 1.441(5) . ?
C9 C10 1.356(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.420(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.428(5) . ?
C12 C13 1.367(5) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.510(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.495(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.503(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.509(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.432(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.439(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.428(8) . ?
C28 C29 1.361(8) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9300 . ?
C29 H29B 0.9300 . ?
C30 Cl3 1.657(11) . ?
C30 Cl3' 1.677(14) . ?
C30 Cl2' 1.711(9) . ?
C30 Cl2 1.718(10) . ?
C30 H30A 0.9592 . ?
C30 H30B 0.9602 . ?
C30 H30C 0.9591 . ?
C30 H30D 0.9633 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30C Cl1 0.96 2.60 3.405(7) 142.1 .
C22 H22A Cl1 0.97 2.69 3.624(4) 162.4 4_576
C21 H21B Cl3 0.96 2.87 3.622(9) 135.7 3_566
C20 H20A O1 0.97 2.55 3.400(5) 146.2 3_566
C18 H18B Cl1 0.97 2.66 3.573(4) 157.7 2_655
C17 H17B Cl1 0.97 2.85 3.711(5) 149.0 .
C12 H12 Cl1 0.93 2.94 3.799(4) 154.7 4_576
C10 H10 O1 0.93 2.38 3.281(5) 162.5 3_566
C4 H4 Cl1 0.93 2.71 3.602(4) 161.3 .
C2 H2 Cl1 0.93 2.85 3.754(4) 165.6 2_655
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
C15 Si1 C1 C2 -64.6(3) . . . . ?
C14 Si1 C1 C2 58.2(4) . . . . ?
C13 Si1 C1 C2 176.3(3) . . . . ?
C15 Si1 C1 C6 114.9(3) . . . . ?
C14 Si1 C1 C6 -122.3(3) . . . . ?
C13 Si1 C1 C6 -4.2(3) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
Si1 C1 C2 C3 179.6(3) . . . . ?
C17 N1 C3 C4 -1.4(6) . . . . ?
C18 N1 C3 C4 174.9(4) . . . . ?
C17 N1 C3 C2 178.5(4) . . . . ?
C18 N1 C3 C2 -5.2(6) . . . . ?
C1 C2 C3 N1 175.7(4) . . . . ?
C1 C2 C3 C4 -4.3(6) . . . . ?
N1 C3 C4 C5 -174.8(4) . . . . ?
C2 C3 C4 C5 5.3(6) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C4 C5 C6 C7 177.4(4) . . . . ?
C4 C5 C6 C1 -2.3(6) . . . . ?
C2 C1 C6 C7 -176.4(4) . . . . ?
Si1 C1 C6 C7 4.1(5) . . . . ?
C2 C1 C6 C5 3.3(5) . . . . ?
Si1 C1 C6 C5 -176.2(3) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C1 C6 C7 C8 -0.9(6) . . . . ?
C5 C6 C7 N3 0.5(5) . . . . ?
C1 C6 C7 N3 -179.8(3) . . . . ?
C27 N3 C7 C8 93.3(5) . . . . ?
C24 N3 C7 C8 -95.7(4) . . . . ?
C27 N3 C7 C6 -87.6(5) . . . . ?
C24 N3 C7 C6 83.3(5) . . . . ?
C6 C7 C8 C9 177.1(4) . . . . ?
N3 C7 C8 C9 -4.0(5) . . . . ?
C6 C7 C8 C13 -1.6(6) . . . . ?
N3 C7 C8 C13 177.3(3) . . . . ?
C7 C8 C9 C10 -178.6(4) . . . . ?
C13 C8 C9 C10 0.2(6) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C22 N2 C11 C10 -178.0(4) . . . . ?
C20 N2 C11 C10 0.7(6) . . . . ?
C22 N2 C11 C12 1.2(6) . . . . ?
C20 N2 C11 C12 179.9(4) . . . . ?
C9 C10 C11 N2 177.5(4) . . . . ?
C9 C10 C11 C12 -1.8(6) . . . . ?
N2 C11 C12 C13 -177.9(4) . . . . ?
C10 C11 C12 C13 1.3(6) . . . . ?
C11 C12 C13 C8 -0.1(6) . . . . ?
C11 C12 C13 Si1 177.6(3) . . . . ?
C7 C8 C13 C12 178.1(4) . . . . ?
C9 C8 C13 C12 -0.7(5) . . . . ?
C7 C8 C13 Si1 0.4(5) . . . . ?
C9 C8 C13 Si1 -178.3(3) . . . . ?
C15 Si1 C13 C12 65.7(3) . . . . ?
C14 Si1 C13 C12 -57.4(4) . . . . ?
C1 Si1 C13 C12 -175.6(3) . . . . ?
C15 Si1 C13 C8 -116.6(3) . . . . ?
C14 Si1 C13 C8 120.3(3) . . . . ?
C1 Si1 C13 C8 2.1(3) . . . . ?
C3 N1 C17 C16 -89.5(5) . . . . ?
C18 N1 C17 C16 94.0(5) . . . . ?
C3 N1 C18 C19 -84.9(5) . . . . ?
C17 N1 C18 C19 91.6(5) . . . . ?
C11 N2 C20 C21 86.1(5) . . . . ?
C22 N2 C20 C21 -95.1(4) . . . . ?
C11 N2 C22 C23 90.0(5) . . . . ?
C20 N2 C22 C23 -88.8(5) . . . . ?
C27 N3 C24 C25 -87.6(7) . . . . ?
C7 N3 C24 C25 100.7(6) . . . . ?
N3 C24 C25 C26 169.3(6) . . . . ?
C7 N3 C27 O1 170.4(4) . . . . ?
C24 N3 C27 O1 -0.4(6) . . . . ?
C7 N3 C27 C28 -13.1(6) . . . . ?
C24 N3 C27 C28 176.1(4) . . . . ?
O1 C27 C28 C29 1.3(9) . . . . ?
N3 C27 C28 C29 -175.1(6) . . . . ?
