#------------------------------------------------------------------------------
#$Date: 2022-05-05 04:12:11 +0300 (Thu, 05 May 2022) $
#$Revision: 274906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244890.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_7244890
loop_
_publ_author_name
'Zhou, Pengxin'
'Deng, Lanlan'
'Han, Zengtao'
'Zhao, Xiaolong'
'Zhang, Zhe'
'Huo, Shuhui'
_publ_section_title
;
 Benzo[de]isoquinoline-1,3-dione condensed asymmetric azaacenes as strong
 acceptors
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              13480
_journal_page_last               13486
_journal_paper_doi               10.1039/D2RA01074G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C60 H63 N5 O2 Si2'
_chemical_formula_sum            'C60 H63 N5 O2 Si2'
_chemical_formula_weight         942.33
_chemical_name_systematic        BQD-AP
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.138(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5906(7)
_cell_length_b                   23.3490(7)
_cell_length_c                   16.1770(9)
_cell_measurement_reflns_used    10296
_cell_measurement_temperature    149.97(11)
_cell_measurement_theta_max      75.4980
_cell_measurement_theta_min      3.2890
_cell_volume                     5373.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.97(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -84.00   0.50    1.20    --  -45.45 -55.00  88.00   52
  2  ω    -41.00 -16.00   0.50    1.20    --  -45.45  55.00-128.00   50
  3  ω     31.00 117.00   0.50    1.20    --   45.45  55.00-128.00  172
  4  ω    -26.00  60.00   0.50    1.20    --   45.45 -55.00  88.00  172
  5  ω   -172.00 -91.00   0.50    4.00    -- -100.00 -55.00  88.00  162
  6  ω    -66.00 -29.00   0.50    4.00    -- -100.00  55.00-128.00   74
  7  ω    145.00 174.00   0.50    4.00    --  107.75  55.00-128.00   58
  8  ω   -116.00 -48.00   0.50    1.20    --  -45.45-179.00-120.00  136
  9  ω     -9.00  23.00   0.50    1.20    --   45.45 -19.00 -60.00   64
 10  ω   -172.00 -92.00   0.50    4.00    -- -100.00 -99.00-150.00  160
 11  ω    -73.00 -29.00   0.50    4.00    -- -100.00 125.00  90.00   88
 12  ω   -122.00 -84.00   0.50    4.00    -- -100.00 -77.00-180.00   76
 13  ω   -164.00-124.00   0.50    4.00    -- -100.00 -77.00-180.00   80
 14  ω    -69.00 -44.00   0.50    4.00    -- -100.00  57.00  60.00   50
 15  ω   -166.00 -83.00   0.50    4.00    -- -100.00-125.00-180.00  166
 16  ω    -68.00 -30.00   0.50    4.00    -- -100.00  57.00  90.00   76
 17  ω    -68.00 -43.00   0.50    4.00    -- -100.00  57.00 150.00   50
 18  ω    -64.00 -39.00   0.50    4.00    -- -100.00  57.00  30.00   50
 19  ω     36.00  61.00   0.50    4.00    --  107.75 -57.00  30.00   50
 20  ω    127.00 174.00   0.50    4.00    --  107.75  37.00 -30.00   94
 21  ω     37.00  62.00   0.50    4.00    --  107.75 -57.00 120.00   50
 22  ω     39.00 103.00   0.50    4.00    --  107.75 -77.00-180.00  128
 23  ω     85.00 139.00   0.50    4.00    --  107.75  77.00 -30.00  108
 24  ω     39.00 102.00   0.50    4.00    --  107.75 -99.00 -90.00  126
 25  ω    103.00 130.00   0.50    4.00    --  107.75  55.00-128.00   54
 26  ω    -92.00 -36.00   0.50    1.20    --  -47.57 -57.00   0.00  112
 27  ω     17.00  84.00   0.50    1.20    --   47.57-125.00 120.00  134
 28  ω    -23.00  38.00   0.50    1.20    --   47.57 -37.00-150.00  122
 29  ω     92.00 120.00   0.50    1.20    --   47.57  57.00  30.00   56
 30  ω     33.00  80.00   0.50    1.20    --   47.57  57.00  30.00   94
 31  ω   -172.00-139.00   0.50    4.00    -- -100.00 -37.00 -90.00   66
 32  ω   -123.00 -97.00   0.50    4.00    -- -100.00 -37.00 120.00   52
 33  ω   -115.00 -88.00   0.50    4.00    -- -100.00 -46.00 -19.49   54
 34  ω   -171.00-137.00   0.50    4.00    -- -100.00 -77.00  30.00   68
 35  ω   -106.00 -77.00   0.50    4.00    -- -100.00 -77.00 -30.00   58
 36  ω    -69.00 -44.00   0.50    4.00    -- -100.00  57.00   0.00   50
 37  ω   -130.00 -92.00   0.50    4.00    -- -100.00 -99.00  60.00   76
 38  ω   -119.00 -93.00   0.50    4.00    -- -100.00 -37.00   0.00   52
 39  ω   -129.00 -91.00   0.50    4.00    -- -100.00 -57.00  30.00   76
 40  ω   -165.00-126.00   0.50    4.00    -- -100.00 -77.00   0.00   78
 41  ω    -69.00 -35.00   0.50    4.00    -- -100.00  57.00 -90.00   68
 42  ω   -105.00 -80.00   0.50    4.00    -- -100.00 -77.00  30.00   50
 43  ω    -69.00 -44.00   0.50    4.00    -- -100.00  57.00  30.00   50
 44  ω   -116.00 -85.00   0.50    4.00    -- -100.00 -63.00 -24.98   62
 45  ω   -103.00 -77.00   0.50    4.00    -- -100.00 -77.00   0.00   52
 46  ω   -171.00-125.00   0.50    4.00    -- -100.00 -77.00 -30.00   92
 47  ω   -169.00-135.00   0.50    4.00    -- -100.00 -37.00 120.00   68
 48  ω   -114.00 -88.00   0.50    4.00    -- -100.00 -37.00 -30.00   52
 49  ω   -165.00-152.50   0.50    4.00    -- -100.00 -99.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105109000
_diffrn_orient_matrix_UB_12      0.0413179000
_diffrn_orient_matrix_UB_13      0.0694462000
_diffrn_orient_matrix_UB_21      0.1004790000
_diffrn_orient_matrix_UB_22      -0.0148342000
_diffrn_orient_matrix_UB_23      0.0679794000
_diffrn_orient_matrix_UB_31      0.0389708000
_diffrn_orient_matrix_UB_32      0.0492347000
_diffrn_orient_matrix_UB_33      -0.0380520000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25004
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         88.186
_diffrn_reflns_theta_min         3.318
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00007(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5460
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0861
_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)+(0.1357P)²+9.3883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4018
_reflns_number_total             5460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01074g2.cif
_cod_data_source_block           dengll_0919_auto
_cod_database_code               7244890
_shelx_shelxl_version_number     2018/3
_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   0.981
_shelx_estimated_absorpt_t_min   0.963
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Restrained distances
 C23-C24
 1.55 with sigma of 0.01
3. Others
 Fixed Sof: H19A(0.5) H19B(0.5) H20A(0.5) H20B(0.5) H21A(0.5) H21B(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
4.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C16(H16), C17(H17)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.622
_oxdiff_exptl_absorpt_empirical_full_min 0.366
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -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 0.31064(6) 0.24851(4) 0.55435(7) 0.0517(3) Uani 1 1 d . . . . .
O1 O 0.99413(17) 0.59771(11) 0.81225(18) 0.0637(7) Uani 1 1 d . . . . .
N1 N 0.13605(19) 0.43782(12) 0.45256(19) 0.0532(7) Uani 1 1 d . . . . .
N2 N 0.47189(19) 0.43799(12) 0.59530(19) 0.0532(7) Uani 1 1 d . . . . .
N3 N 0.9930(3) 0.500000 0.8092(3) 0.0557(9) Uani 1 2 d S T P . .
C1 C -0.0390(2) 0.44959(15) 0.3798(2) 0.0559(8) Uani 1 1 d . . . . .
C2 C -0.0824(3) 0.39741(17) 0.3609(3) 0.0627(9) Uani 1 1 d . . . . .
H2 H -0.046947 0.362954 0.375182 0.075 Uiso 1 1 calc R U . . .
C3 C -0.1820(3) 0.39619(18) 0.3194(3) 0.0669(10) Uani 1 1 d . . . . .
H3 H -0.212973 0.360147 0.306887 0.080 Uiso 1 1 calc R U . . .
C4 C -0.2351(3) 0.44497(18) 0.2967(3) 0.0660(10) Uani 1 1 d . . . . .
H4 H -0.301664 0.442131 0.267995 0.079 Uiso 1 1 calc R U . . .
C5 C -0.1920(3) 0.500000 0.3154(4) 0.0596(12) Uani 1 2 d S T P . .
C6 C -0.0935(3) 0.500000 0.3570(3) 0.0551(11) Uani 1 2 d S T P . .
C7 C 0.0592(2) 0.46892(15) 0.4205(2) 0.0541(8) Uani 1 1 d . . . . .
C8 C 0.2183(2) 0.46982(15) 0.4877(2) 0.0521(7) Uani 1 1 d . . . . .
C9 C 0.3039(2) 0.43854(15) 0.5257(2) 0.0519(8) Uani 1 1 d . . . . .
C10 C 0.3894(2) 0.46986(14) 0.5608(2) 0.0508(7) Uani 1 1 d . . . . .
C11 C 0.5487(2) 0.46877(14) 0.6267(2) 0.0519(8) Uani 1 1 d . . . . .
C12 C 0.6472(2) 0.44934(14) 0.6671(2) 0.0525(8) Uani 1 1 d . . . . .
C13 C 0.7008(3) 0.500000 0.6898(3) 0.0525(10) Uani 1 2 d S T P . .
C14 C 0.7987(3) 0.500000 0.7305(3) 0.0532(11) Uani 1 2 d S T P . .
C15 C 0.8447(2) 0.55339(14) 0.7491(2) 0.0527(8) Uani 1 1 d . . . . .
C16 C 0.7922(2) 0.60345(15) 0.7265(2) 0.0560(8) Uani 1 1 d . . . . .
H16 H 0.823967 0.639247 0.739264 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6925(2) 0.39729(15) 0.6849(2) 0.0570(8) Uani 1 1 d . . . . .
H17 H 0.657744 0.362553 0.669691 0.068 Uiso 1 1 calc R U . . .
C18 C 0.9486(3) 0.55368(14) 0.7923(2) 0.0562(8) Uani 1 1 d . . . . .
C19 C 1.0975(3) 0.500000 0.8496(4) 0.0588(12) Uani 1 2 d S T P . .
H19A H 1.119882 0.534253 0.828180 0.071 Uiso 0.5 1 calc R U P . .
H19B H 1.119882 0.465747 0.828180 0.071 Uiso 0.5 1 calc R U P . .
C20 C 1.1400(3) 0.500000 0.9522(4) 0.0607(12) Uani 1 2 d S T P . .
H20A H 1.118616 0.465668 0.974367 0.073 Uiso 0.5 1 calc R U P . .
H20B H 1.118616 0.534332 0.974367 0.073 Uiso 0.5 1 calc R U P . .
C21 C 1.2473(4) 0.500000 0.9891(4) 0.0673(14) Uani 1 2 d S T P . .
H21A H 1.267576 0.465780 0.965640 0.081 Uiso 0.5 1 calc R U P . .
H21B H 1.267576 0.534220 0.965640 0.081 Uiso 0.5 1 calc R U P . .
C22 C 1.2963(4) 0.500000 1.0912(5) 0.0811(17) Uani 1 2 d S T P A .
H22 H 1.268(4) 0.461(3) 1.113(4) 0.13(2) Uiso 1 1 d . . . . .
C23 C 1.4019(6) 0.500000 1.1297(6) 0.124(3) Uani 1 2 d DS T P . .
C24 C 1.4541(9) 0.5475(6) 1.1140(12) 0.154(7) Uani 0.5 1 d D . P A 1
H24A H 1.438215 0.550808 1.049045 0.231 Uiso 0.5 1 calc R U P A 1
H24B H 1.521634 0.540412 1.146565 0.231 Uiso 0.5 1 calc R U P A 1
H24C H 1.437445 0.583076 1.136016 0.231 Uiso 0.5 1 calc R U P A 1
C25 C 0.3044(2) 0.37794(15) 0.5308(2) 0.0518(8) Uani 1 1 d . . . . .
C26 C 0.3069(2) 0.32700(15) 0.5388(2) 0.0551(8) Uani 1 1 d . . . . .
C27 C 0.3445(3) 0.21764(15) 0.4644(3) 0.0585(8) Uani 1 1 d . . . . .
H27 H 0.405803 0.236014 0.473846 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2769(3) 0.23336(18) 0.3678(3) 0.0681(10) Uani 1 1 d . . . . .
H28A H 0.218668 0.211375 0.350847 0.102 Uiso 1 1 calc R U . . .
H28B H 0.306119 0.224388 0.325998 0.102 Uiso 1 1 calc R U . . .
H28C H 0.262736 0.274390 0.364776 0.102 Uiso 1 1 calc R U . . .
C29 C 0.3636(4) 0.15343(18) 0.4729(3) 0.0801(12) Uani 1 1 d . . . . .
H29A H 0.406725 0.144302 0.535223 0.120 Uiso 1 1 calc R U . . .
H29B H 0.391945 0.141947 0.431388 0.120 Uiso 1 1 calc R U . . .
H29C H 0.304333 0.132750 0.457464 0.120 Uiso 1 1 calc R U . . .
C30 C 0.1905(3) 0.22825(19) 0.5477(3) 0.0690(10) Uani 1 1 d . . . . .
H30 H 0.184564 0.247824 0.600065 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1108(3) 0.2513(3) 0.4640(4) 0.114(2) Uani 1 1 d . . . . .
H31A H 0.119757 0.292483 0.458643 0.170 Uiso 1 1 calc R U . . .
H31B H 0.050934 0.244822 0.468810 0.170 Uiso 1 1 calc R U . . .
H31C H 0.110144 0.231594 0.410230 0.170 Uiso 1 1 calc R U . . .
C32 C 0.1793(4) 0.1649(3) 0.5610(5) 0.115(2) Uani 1 1 d . . . . .
H32A H 0.180971 0.143423 0.509610 0.173 Uiso 1 1 calc R U . . .
H32B H 0.119098 0.158191 0.565043 0.173 Uiso 1 1 calc R U . . .
H32C H 0.230747 0.151994 0.617074 0.173 Uiso 1 1 calc R U . . .
C33 C 0.4036(3) 0.23277(18) 0.6707(3) 0.0613(9) Uani 1 1 d . . . . .
H33 H 0.403306 0.190462 0.680195 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3827(3) 0.2613(2) 0.7445(3) 0.0757(11) Uani 1 1 d . . . . .
H34A H 0.381557 0.302916 0.736690 0.114 Uiso 1 1 calc R U . . .
H34B H 0.431571 0.251045 0.803797 0.114 Uiso 1 1 calc R U . . .
H34C H 0.321439 0.248256 0.740684 0.114 Uiso 1 1 calc R U . . .
C35 C 0.5013(3) 0.2487(2) 0.6790(3) 0.0843(14) Uani 1 1 d . . . . .
H35A H 0.514691 0.228425 0.632520 0.126 Uiso 1 1 calc R U . . .
H35B H 0.547916 0.237890 0.739135 0.126 Uiso 1 1 calc R U . . .
H35C H 0.504413 0.290118 0.670610 0.126 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
C26 Si1 C27 106.14(16) . . ?
C26 Si1 C30 105.34(17) . . ?
C26 Si1 C33 107.35(17) . . ?
C27 Si1 C30 116.39(18) . . ?
C33 Si1 C27 110.67(17) . . ?
C33 Si1 C30 110.37(18) . . ?
C7 N1 C8 113.9(3) . . ?
C11 N2 C10 114.3(3) . . ?
C18 N3 C18 126.4(4) . 6_565 ?
C18 N3 C19 116.8(2) . . ?
C18 N3 C19 116.8(2) 6_565 . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 134.8(3) . . ?
C6 C1 C7 105.5(3) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C4 128.9(5) . 6_565 ?
C6 C5 C4 115.6(2) . . ?
C6 C5 C4 115.6(2) . 6_565 ?
C1 C6 C1 113.2(4) 6_565 . ?
C5 C6 C1 123.4(2) . 6_565 ?
C5 C6 C1 123.4(2) . . ?
N1 C7 C1 128.5(3) . . ?
N1 C7 C7 123.6(2) . 6_565 ?
C7 C7 C1 107.9(2) 6_565 . ?
N1 C8 C8 122.54(19) . 6_565 ?
N1 C8 C9 116.5(3) . . ?
C8 C8 C9 120.91(19) 6_565 . ?
C10 C9 C8 118.1(3) . . ?
C25 C9 C8 121.3(3) . . ?
C25 C9 C10 120.6(3) . . ?
N2 C10 C9 116.6(3) . . ?
N2 C10 C10 122.37(18) . 6_565 ?
C10 C10 C9 121.01(19) 6_565 . ?
N2 C11 C11 123.32(19) . 6_565 ?
N2 C11 C12 128.7(3) . . ?
C11 C11 C12 107.95(18) 6_565 . ?
C13 C12 C11 104.9(3) . . ?
C17 C12 C11 135.9(3) . . ?
C17 C12 C13 119.2(3) . . ?
C12 C13 C12 114.3(4) 6_565 . ?
C14 C13 C12 122.8(2) . 6_565 ?
C14 C13 C12 122.8(2) . . ?
C13 C14 C15 117.7(2) . 6_565 ?
C13 C14 C15 117.7(2) . . ?
C15 C14 C15 124.6(4) . 6_565 ?
C14 C15 C18 118.0(3) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 C18 122.3(3) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.9(3) . 6_565 ?
C17 C16 H16 119.1 6_565 . ?
C12 C17 C16 118.6(3) . 6_565 ?
C12 C17 H17 120.7 . . ?
C16 C17 H17 120.7 6_565 . ?
O1 C18 N3 121.0(3) . . ?
O1 C18 C15 122.5(3) . . ?
N3 C18 C15 116.5(3) . . ?
N3 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
N3 C19 C20 113.0(4) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.2(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C20 114.2(5) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22 105(3) . . ?
C23 C22 C21 115.5(6) . . ?
C23 C22 H22 112(3) . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 C22 121.5(7) 6_565 . ?
C24 C23 C24 99.0(16) 6_565 . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C9 177.3(4) . . ?
C25 C26 Si1 178.4(3) . . ?
Si1 C27 H27 105.6 . . ?
C28 C27 Si1 113.8(3) . . ?
C28 C27 H27 105.6 . . ?
C29 C27 Si1 114.4(3) . . ?
C29 C27 H27 105.6 . . ?
C29 C27 C28 110.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30 105.6 . . ?
C31 C30 Si1 113.2(3) . . ?
C31 C30 H30 105.6 . . ?
C31 C30 C32 112.0(4) . . ?
C32 C30 Si1 113.8(4) . . ?
C32 C30 H30 105.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33 107.2 . . ?
C34 C33 Si1 112.1(3) . . ?
C34 C33 H33 107.2 . . ?
C34 C33 C35 110.7(3) . . ?
C35 C33 Si1 112.0(3) . . ?
C35 C33 H33 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Si1 C26 1.847(4) . ?
Si1 C27 1.883(4) . ?
Si1 C30 1.892(4) . ?
Si1 C33 1.883(4) . ?
O1 C18 1.216(4) . ?
N1 C7 1.312(4) . ?
N1 C8 1.389(4) . ?
N2 C10 1.390(4) . ?
N2 C11 1.308(4) . ?
N3 C18 1.404(4) . ?
N3 C18 1.404(4) 6_565 ?
N3 C19 1.487(6) . ?
C1 C2 1.366(5) . ?
C1 C6 1.410(4) . ?
C1 C7 1.469(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(4) . ?
C5 C6 1.401(7) . ?
C7 C7 1.451(7) 6_565 ?
C8 C8 1.409(7) 6_565 ?
C8 C9 1.422(5) . ?
C9 C10 1.419(5) . ?
C9 C25 1.417(5) . ?
C10 C10 1.408(7) 6_565 ?
C11 C11 1.458(7) 6_565 ?
C11 C12 1.472(5) . ?
C12 C13 1.408(4) . ?
C12 C17 1.376(5) . ?
C13 C14 1.393(7) . ?
C14 C15 1.408(4) 6_565 ?
C14 C15 1.408(4) . ?
C15 C16 1.387(5) . ?
C15 C18 1.479(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(5) 6_565 ?
C17 H17 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.514(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.529(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(9) . ?
C22 H22 1.12(6) . ?
C22 C23 1.503(10) . ?
C23 C24 1.457(9) . ?
C23 C24 1.457(8) 6_565 ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.195(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.529(5) . ?
C27 C29 1.524(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.513(7) . ?
C30 C32 1.516(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.514(6) . ?
C33 C35 1.520(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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
N1 C8 C9 C10 178.9(3) . . . . ?
N1 C8 C9 C25 -2.8(5) . . . . ?
N2 C11 C12 C13 -179.4(4) . . . . ?
N2 C11 C12 C17 0.9(7) . . . . ?
N3 C19 C20 C21 180.000(2) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C2 C1 C6 C1 -179.4(3) . . . 6_565 ?
C2 C1 C6 C5 0.1(7) . . . . ?
C2 C1 C7 N1 -1.0(7) . . . . ?
C2 C1 C7 C7 179.2(4) . . . 6_565 ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 C4 179.7(4) . . . 6_565 ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C6 C1 179.4(4) . . . 6_565 ?
C4 C5 C6 C1 0.1(7) 6_565 . . 6_565 ?
C4 C5 C6 C1 -179.4(4) 6_565 . . . ?
C6 C1 C2 C3 -0.6(6) . . . . ?
C6 C1 C7 N1 179.9(4) . . . . ?
C6 C1 C7 C7 0.1(3) . . . 6_565 ?
C7 N1 C8 C8 -0.6(3) . . . 6_565 ?
C7 N1 C8 C9 178.4(3) . . . . ?
C7 C1 C2 C3 -179.6(4) . . . . ?
C7 C1 C6 C1 -0.1(6) . . . 6_565 ?
C7 C1 C6 C5 179.4(4) . . . . ?
C8 N1 C7 C1 -179.2(3) . . . . ?
C8 N1 C7 C7 0.6(3) . . . 6_565 ?
C8 C8 C9 C10 -2.1(4) 6_565 . . . ?
C8 C8 C9 C25 176.3(2) 6_565 . . . ?
C8 C9 C10 N2 -178.4(3) . . . . ?
C8 C9 C10 C10 2.1(4) . . . 6_565 ?
C10 N2 C11 C11 0.6(4) . . . 6_565 ?
C10 N2 C11 C12 -179.5(3) . . . . ?
C11 N2 C10 C9 179.9(3) . . . . ?
C11 N2 C10 C10 -0.6(3) . . . 6_565 ?
C11 C11 C12 C13 0.4(3) 6_565 . . . ?
C11 C11 C12 C17 -179.2(4) 6_565 . . . ?
C11 C12 C13 C12 -0.8(6) . . . 6_565 ?
C11 C12 C13 C14 179.7(4) . . . . ?
C11 C12 C17 C16 -179.8(4) . . . 6_565 ?
C12 C13 C14 C15 0.2(7) . . . 6_565 ?
C12 C13 C14 C15 179.3(4) . . . . ?
C12 C13 C14 C15 -0.2(7) 6_565 . . . ?
C12 C13 C14 C15 -179.3(4) 6_565 . . 6_565 ?
C13 C12 C17 C16 0.6(5) . . . 6_565 ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C18 -179.9(4) . . . . ?
C14 C15 C16 C17 0.1(6) . . . 6_565 ?
C14 C15 C18 O1 -178.6(4) . . . . ?
C14 C15 C18 N3 1.5(5) . . . . ?
C15 C14 C15 C16 178.9(3) 6_565 . . . ?
C15 C14 C15 C18 -0.8(7) 6_565 . . . ?
C16 C15 C18 O1 1.6(6) . . . . ?
C16 C15 C18 N3 -178.3(3) . . . . ?
C17 C12 C13 C12 179.0(3) . . . 6_565 ?
C17 C12 C13 C14 -0.6(7) . . . . ?
C18 N3 C18 O1 177.7(3) 6_565 . . . ?
C18 N3 C18 C15 -2.4(7) 6_565 . . . ?
C18 N3 C19 C20 89.9(3) . . . . ?
C18 N3 C19 C20 -89.9(3) 6_565 . . . ?
C18 C15 C16 C17 179.8(3) . . . 6_565 ?
C19 N3 C18 O1 -2.0(6) . . . . ?
C19 N3 C18 C15 177.9(4) . . . . ?
C19 C20 C21 C22 180.000(3) . . . . ?
C20 C21 C22 C23 180.000(3) . . . . ?
C21 C22 C23 C24 63.2(11) . . . . ?
C21 C22 C23 C24 -63.2(11) . . . 6_565 ?
C25 C9 C10 N2 3.2(5) . . . . ?
C25 C9 C10 C10 -176.3(2) . . . 6_565 ?
C26 Si1 C27 C28 -58.5(3) . . . . ?
C26 Si1 C27 C29 172.7(3) . . . . ?
C26 Si1 C30 C31 51.9(4) . . . . ?
C26 Si1 C30 C32 -178.7(4) . . . . ?
C26 Si1 C33 C34 59.7(3) . . . . ?
C26 Si1 C33 C35 -65.4(3) . . . . ?
C27 Si1 C30 C31 -65.4(4) . . . . ?
C27 Si1 C30 C32 64.1(4) . . . . ?
C27 Si1 C33 C34 175.1(3) . . . . ?
C27 Si1 C33 C35 50.0(4) . . . . ?
C30 Si1 C27 C28 58.3(3) . . . . ?
C30 Si1 C27 C29 -70.5(3) . . . . ?
C30 Si1 C33 C34 -54.6(4) . . . . ?
C30 Si1 C33 C35 -179.7(3) . . . . ?
C33 Si1 C27 C28 -174.6(3) . . . . ?
C33 Si1 C27 C29 56.5(3) . . . . ?
C33 Si1 C30 C31 167.4(4) . . . . ?
C33 Si1 C30 C32 -63.1(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.169 0.000 20.0 3.5 ?
2 0.077 0.148 0.299 12.7 0.1 ?
3 -0.077 0.148 0.701 12.7 0.1 ?
4 0.000 0.831 0.000 20.0 3.5 ?
5 0.077 0.852 0.299 12.7 0.1 ?
6 -0.077 0.852 0.701 12.7 0.1 ?
7 0.132 0.000 0.611 14.9 0.2 ?
8 0.368 0.500 0.889 14.9 0.2 ?
9 0.423 0.352 0.201 12.7 0.1 ?
10 0.423 0.648 0.201 12.7 0.1 ?
11 0.500 0.331 0.500 20.0 3.5 ?
12 0.500 0.669 0.500 20.0 3.5 ?
13 0.577 0.352 0.799 12.7 0.1 ?
14 0.577 0.648 0.799 12.7 0.1 ?
15 0.632 0.500 0.111 14.9 0.2 ?
16 0.868 0.000 0.389 14.9 0.2 ?
