#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:32:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059635.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_7059635
loop_
_publ_author_name
'Dimitrijevs, Pavels'
'Domracheva, Ilona'
'Arsenyan, Pavel'
_publ_section_title
;
 Improved method for the preparation of nonyl acridine orange analogues
 and utilization in detection of cardiolipin
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9626
_journal_page_last               9633
_journal_paper_doi               10.1039/D0NJ02116D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'I, C23 H34 N3 Si'
_chemical_formula_sum            'C23 H34 I N3 Si'
_chemical_formula_weight         507.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-26
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.680(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4926(7)
_cell_length_b                   9.8565(4)
_cell_length_c                   25.4939(11)
_cell_measurement_reflns_used    13905
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      33.7730
_cell_measurement_theta_min      3.2690
_cell_volume                     4778.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  80.00   0.50   15.00    --   11.72  19.00 -83.00  124
  2  ω     31.00  60.00   0.50   15.00    --  -12.50  57.00-180.00   58
  3  ω     -9.00  33.00   0.50   15.00    --   11.72  77.00 -30.00   84
  4  ω     46.00  79.00   0.50   15.00    --   11.72 178.00 120.00   66
  5  ω    -64.00   5.00   0.50   15.00    --   11.72 -19.00 109.00  138
  6  ω    -38.00  10.00   0.50   15.00    --  -12.50 -77.00 120.00   96
  7  ω     41.00  84.00   0.50   15.00    --   11.72-178.00  30.00   86
  8  ω    -16.00   9.00   0.50   15.00    --  -12.50 -99.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322009000
_diffrn_orient_matrix_UB_12      0.0181721000
_diffrn_orient_matrix_UB_13      -0.0175335000
_diffrn_orient_matrix_UB_21      -0.0162489000
_diffrn_orient_matrix_UB_22      0.0040241000
_diffrn_orient_matrix_UB_23      0.0222707000
_diffrn_orient_matrix_UB_31      0.0094013000
_diffrn_orient_matrix_UB_32      0.0694767000
_diffrn_orient_matrix_UB_33      0.0032944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27563
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.480
_diffrn_reflns_theta_min         1.640
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.92409
_exptl_absorpt_correction_T_min  0.73780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       Block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         7979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0481P)²+2.5292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1050
_reflns_d_resolution_high        0.6442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5892
_reflns_number_total             7979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02116d2.cif
_cod_data_source_block           pd20
_cod_depositor_comments
;Adding full bibliography for 7059635.cif.

 Adding full bibliography for 7059635.cif.
;
_cod_database_code               7059635
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C184 H264 I8 N24 Si8 '
_chemical_oxdiff_usercomment     'from Pavel'
_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   0.921
_shelx_estimated_absorpt_t_min   0.796
_diffrn_oxdiff_digest_frames
;
014074540c2121712a29d93ddea263da60000251cb1
;
_diffrn_oxdiff_digest_hkl
;
01e34d38cd9b497ec7732c4d2844f64a5a10f4
;
_reflns_odcompleteness_completeness 99.6
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.0
_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:
 C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C1(H1), C4(H4), C7(H7), C8(H8), C2(H2)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_shelx_title                     ' pd20_a.res in I2/a'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            555.93
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.425504(8) 0.601762(17) 0.115687(7) 0.04468(7) Uani 1 1 d . . .
Si24 Si 0.60615(3) 0.60848(6) 0.45284(3) 0.03388(13) Uani 1 1 d . . .
N10 N 0.72339(8) 0.43260(16) 0.29438(6) 0.0252(3) Uani 1 1 d . . .
N15 N 0.85253(10) 0.11276(16) 0.42184(8) 0.0315(4) Uani 1 1 d . . .
N18 N 0.60903(10) 0.79957(19) 0.18346(8) 0.0371(4) Uani 1 1 d . . .
C11 C 0.71926(10) 0.52195(19) 0.25170(7) 0.0264(4) Uani 1 1 d . . .
C12 C 0.77165(10) 0.5134(2) 0.22057(7) 0.0284(4) Uani 1 1 d . . .
C14 C 0.78110(9) 0.34968(19) 0.31233(7) 0.0247(3) Uani 1 1 d . . .
C5 C 0.66518(11) 0.61652(19) 0.23867(8) 0.0290(4) Uani 1 1 d . . .
H5 H 0.6322 0.6228 0.2599 0.035 Uiso 1 1 calc R . .
C13 C 0.83470(10) 0.3460(2) 0.28197(8) 0.0272(4) Uani 1 1 d . . .
C9 C 0.82771(11) 0.4251(2) 0.23598(8) 0.0300(4) Uani 1 1 d . . .
H9 H 0.8613 0.4186 0.2152 0.036 Uiso 1 1 calc R . .
C3 C 0.84617(10) 0.18600(19) 0.37628(8) 0.0267(4) Uani 1 1 d . . .
C1 C 0.89255(10) 0.2574(2) 0.30020(8) 0.0310(4) Uani 1 1 d . . .
H1 H 0.9275 0.2526 0.2806 0.037 Uiso 1 1 calc R . .
C4 C 0.78762(10) 0.27118(19) 0.35847(8) 0.0271(4) Uani 1 1 d . . .
H4 H 0.7526 0.2750 0.3780 0.033 Uiso 1 1 calc R . .
C6 C 0.65946(11) 0.7027(2) 0.19397(8) 0.0309(4) Uani 1 1 d . . .
C22 C 0.66733(10) 0.5219(2) 0.36697(8) 0.0293(4) Uani 1 1 d . . .
H22A H 0.6805 0.6110 0.3564 0.035 Uiso 1 1 calc R . .
H22B H 0.7037 0.4914 0.3970 0.035 Uiso 1 1 calc R . .
C7 C 0.70940(12) 0.6867(2) 0.16079(8) 0.0344(4) Uani 1 1 d . . .
H7 H 0.7048 0.7383 0.1297 0.041 Uiso 1 1 calc R . .
C8 C 0.76326(12) 0.5974(2) 0.17408(8) 0.0332(4) Uani 1 1 d . . .
H8 H 0.7956 0.5907 0.1523 0.040 Uiso 1 1 calc R . .
C21 C 0.66265(10) 0.4237(2) 0.32002(8) 0.0274(4) Uani 1 1 d . . .
H21A H 0.6593 0.3318 0.3328 0.033 Uiso 1 1 calc R . .
H21B H 0.6200 0.4425 0.2933 0.033 Uiso 1 1 calc R . .
C17 C 0.79801(13) 0.1150(2) 0.45263(10) 0.0363(5) Uani 1 1 d . . .
H17A H 0.7896 0.2070 0.4620 0.054 Uiso 1 1 calc R . .
H17B H 0.8129 0.0625 0.4848 0.054 Uiso 1 1 calc R . .
H17C H 0.7555 0.0772 0.4314 0.054 Uiso 1 1 calc R . .
C2 C 0.89913(10) 0.1794(2) 0.34502(8) 0.0307(4) Uani 1 1 d . . .
H2 H 0.9377 0.1222 0.3554 0.037 Uiso 1 1 calc R . .
C23 C 0.59761(11) 0.5319(2) 0.38466(8) 0.0322(4) Uani 1 1 d . . .
H23A H 0.5777 0.4417 0.3847 0.039 Uiso 1 1 calc R . .
H23B H 0.5652 0.5861 0.3587 0.039 Uiso 1 1 calc R . .
C20 C 0.55973(13) 0.8156(3) 0.21804(10) 0.0412(5) Uani 1 1 d . . .
H20A H 0.5300 0.7370 0.2151 0.062 Uiso 1 1 calc R . .
H20B H 0.5314 0.8947 0.2074 0.062 Uiso 1 1 calc R . .
H20C H 0.5851 0.8257 0.2546 0.062 Uiso 1 1 calc R . .
C16 C 0.91083(12) 0.0194(2) 0.44143(10) 0.0398(5) Uani 1 1 d . . .
H16A H 0.8993 -0.0686 0.4258 0.060 Uiso 1 1 calc R . .
H16B H 0.9189 0.0127 0.4799 0.060 Uiso 1 1 calc R . .
H16C H 0.9525 0.0527 0.4315 0.060 Uiso 1 1 calc R . .
C19 C 0.59531(15) 0.8766(2) 0.13359(10) 0.0447(6) Uani 1 1 d . . .
H19A H 0.6385 0.9148 0.1281 0.067 Uiso 1 1 calc R . .
H19B H 0.5626 0.9482 0.1356 0.067 Uiso 1 1 calc R . .
H19C H 0.5758 0.8176 0.1041 0.067 Uiso 1 1 calc R . .
C25 C 0.64786(14) 0.4778(3) 0.50264(11) 0.0523(7) Uani 1 1 d . . .
H25A H 0.6178 0.3998 0.4997 0.079 Uiso 1 1 calc R . .
H25B H 0.6549 0.5146 0.5383 0.079 Uiso 1 1 calc R . .
H25C H 0.6924 0.4517 0.4955 0.079 Uiso 1 1 calc R . .
C26 C 0.51747(14) 0.6546(4) 0.46287(11) 0.0556(7) Uani 1 1 d . . .
H26A H 0.4967 0.7210 0.4366 0.083 Uiso 1 1 calc R . .
H26B H 0.5216 0.6914 0.4983 0.083 Uiso 1 1 calc R . .
H26C H 0.4883 0.5751 0.4589 0.083 Uiso 1 1 calc R . .
C27 C 0.66285(19) 0.7617(3) 0.45872(14) 0.0626(8) Uani 1 1 d . . .
H27A H 0.7078 0.7374 0.4519 0.094 Uiso 1 1 calc R . .
H27B H 0.6691 0.7985 0.4943 0.094 Uiso 1 1 calc R . .
H27C H 0.6410 0.8283 0.4329 0.094 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C27 Si24 C26 110.18(16) . . ?
C27 Si24 C25 110.10(15) . . ?
C26 Si24 C25 110.78(12) . . ?
C27 Si24 C23 109.48(13) . . ?
C26 Si24 C23 109.34(12) . . ?
C25 Si24 C23 106.90(12) . . ?
C14 N10 C11 122.46(15) . . ?
C14 N10 C21 119.43(16) . . ?
C11 N10 C21 118.08(16) . . ?
C3 N15 C17 121.09(17) . . ?
C3 N15 C16 123.23(18) . . ?
C17 N15 C16 115.53(18) . . ?
C6 N18 C20 120.41(19) . . ?
C6 N18 C19 121.8(2) . . ?
C20 N18 C19 117.1(2) . . ?
N10 C11 C5 121.50(17) . . ?
N10 C11 C12 118.22(18) . . ?
C5 C11 C12 120.27(18) . . ?
C9 C12 C8 122.70(18) . . ?
C9 C12 C11 119.75(18) . . ?
C8 C12 C11 117.55(19) . . ?
N10 C14 C4 121.67(16) . . ?
N10 C14 C13 118.22(17) . . ?
C4 C14 C13 120.11(18) . . ?
C11 C5 C6 121.30(18) . . ?
C11 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C9 C13 C1 122.98(17) . . ?
C9 C13 C14 119.64(19) . . ?
C1 C13 C14 117.37(18) . . ?
C12 C9 C13 121.12(17) . . ?
C12 C9 H9 119.4 . . ?
C13 C9 H9 119.4 . . ?
N15 C3 C4 120.71(17) . . ?
N15 C3 C2 120.76(18) . . ?
C4 C3 C2 118.53(18) . . ?
C2 C1 C13 122.96(17) . . ?
C2 C1 H1 118.5 . . ?
C13 C1 H1 118.5 . . ?
C14 C4 C3 121.43(17) . . ?
C14 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N18 C6 C5 120.76(19) . . ?
N18 C6 C7 121.28(19) . . ?
C5 C6 C7 117.95(19) . . ?
C21 C22 C23 111.65(16) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C8 C7 C6 120.94(19) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C12 121.77(19) . . ?
C7 C8 H8 119.1 . . ?
C12 C8 H8 119.1 . . ?
N10 C21 C22 113.22(15) . . ?
N10 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N10 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N15 C17 H17A 109.5 . . ?
N15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C2 C3 119.58(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C22 C23 Si24 113.43(14) . . ?
C22 C23 H23A 108.9 . . ?
Si24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
Si24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N18 C20 H20A 109.5 . . ?
N18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N15 C16 H16A 109.5 . . ?
N15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N18 C19 H19A 109.5 . . ?
N18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si24 C25 H25A 109.5 . . ?
Si24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si24 C26 H26A 109.5 . . ?
Si24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si24 C27 H27A 109.5 . . ?
Si24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
Si24 C27 1.858(3) . ?
Si24 C26 1.858(2) . ?
Si24 C25 1.865(3) . ?
Si24 C23 1.869(2) . ?
N10 C14 1.385(3) . ?
N10 C11 1.388(2) . ?
N10 C21 1.475(2) . ?
N15 C3 1.350(3) . ?
N15 C17 1.453(3) . ?
N15 C16 1.462(3) . ?
N18 C6 1.354(3) . ?
N18 C20 1.448(3) . ?
N18 C19 1.454(3) . ?
C11 C5 1.392(3) . ?
C11 C12 1.427(3) . ?
C12 C9 1.385(3) . ?
C12 C8 1.425(3) . ?
C14 C4 1.390(3) . ?
C14 C13 1.431(2) . ?
C5 C6 1.406(3) . ?
C5 H5 0.9300 . ?
C13 C9 1.389(3) . ?
C13 C1 1.421(3) . ?
C9 H9 0.9300 . ?
C3 C4 1.409(3) . ?
C3 C2 1.437(3) . ?
C1 C2 1.360(3) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.432(3) . ?
C22 C21 1.526(3) . ?
C22 C23 1.526(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C7 C8 1.355(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C2 H2 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C20 H20A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
C14 N10 C11 C5 -171.64(17) . . . . ?
C21 N10 C11 C5 10.3(3) . . . . ?
C14 N10 C11 C12 9.3(3) . . . . ?
C21 N10 C11 C12 -168.71(16) . . . . ?
N10 C11 C12 C9 -5.1(3) . . . . ?
C5 C11 C12 C9 175.79(18) . . . . ?
N10 C11 C12 C8 174.56(17) . . . . ?
C5 C11 C12 C8 -4.5(3) . . . . ?
C11 N10 C14 C4 173.26(17) . . . . ?
C21 N10 C14 C4 -8.8(3) . . . . ?
C11 N10 C14 C13 -6.9(3) . . . . ?
C21 N10 C14 C13 171.12(16) . . . . ?
N10 C11 C5 C6 -177.15(17) . . . . ?
C12 C11 C5 C6 1.9(3) . . . . ?
N10 C14 C13 C9 0.2(3) . . . . ?
C4 C14 C13 C9 -179.89(17) . . . . ?
N10 C14 C13 C1 -178.28(16) . . . . ?
C4 C14 C13 C1 1.6(3) . . . . ?
C8 C12 C9 C13 179.11(18) . . . . ?
C11 C12 C9 C13 -1.2(3) . . . . ?
C1 C13 C9 C12 -177.90(18) . . . . ?
C14 C13 C9 C12 3.7(3) . . . . ?
C17 N15 C3 C4 2.6(3) . . . . ?
C16 N15 C3 C4 177.95(19) . . . . ?
C17 N15 C3 C2 -177.74(18) . . . . ?
C16 N15 C3 C2 -2.4(3) . . . . ?
C9 C13 C1 C2 -179.55(19) . . . . ?
C14 C13 C1 C2 -1.1(3) . . . . ?
N10 C14 C4 C3 179.41(17) . . . . ?
C13 C14 C4 C3 -0.5(3) . . . . ?
N15 C3 C4 C14 178.47(17) . . . . ?
C2 C3 C4 C14 -1.2(3) . . . . ?
C20 N18 C6 C5 -0.3(3) . . . . ?
C19 N18 C6 C5 -170.9(2) . . . . ?
C20 N18 C6 C7 -178.97(19) . . . . ?
C19 N18 C6 C7 10.5(3) . . . . ?
C11 C5 C6 N18 -176.21(18) . . . . ?
C11 C5 C6 C7 2.5(3) . . . . ?
N18 C6 C7 C8 174.4(2) . . . . ?
C5 C6 C7 C8 -4.3(3) . . . . ?
C6 C7 C8 C12 1.6(3) . . . . ?
C9 C12 C8 C7 -177.54(19) . . . . ?
C11 C12 C8 C7 2.8(3) . . . . ?
C14 N10 C21 C22 91.2(2) . . . . ?
C11 N10 C21 C22 -90.7(2) . . . . ?
C23 C22 C21 N10 167.83(17) . . . . ?
C13 C1 C2 C3 -0.6(3) . . . . ?
N15 C3 C2 C1 -177.96(19) . . . . ?
C4 C3 C2 C1 1.7(3) . . . . ?
C21 C22 C23 Si24 163.28(15) . . . . ?
C27 Si24 C23 C22 45.3(2) . . . . ?
C26 Si24 C23 C22 166.06(17) . . . . ?
C25 Si24 C23 C22 -73.97(18) . . . . ?
