#------------------------------------------------------------------------------
#$Date: 2022-05-05 04:12:11 +0300 (Thu, 05 May 2022) $
#$Revision: 274906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244891.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_7244891
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         'C48 H59 N5 O2 S Si2'
_chemical_formula_sum            'C48 H59 N5 O2 S Si2'
_chemical_formula_weight         826.24
_chemical_name_systematic        BQD-TZ
_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 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.994(2)
_cell_angle_beta                 99.015(2)
_cell_angle_gamma                100.350(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0570(2)
_cell_length_b                   17.2302(4)
_cell_length_c                   17.4330(3)
_cell_measurement_reflns_used    12970
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      77.1310
_cell_measurement_theta_min      2.6840
_cell_volume                     2270.21(9)
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -65.00   0.50    1.20    --  -47.57 137.00  55.00   50
  2  ω    -87.00 -61.00   0.50    1.20    --  -47.57 132.00-121.00   52
  3  ω     54.00 102.00   0.50    1.20    --   47.57-137.00  -8.00   96
  4  ω     72.00 119.00   0.50    1.20    --   47.57 137.00  55.00   94
  5  ω     50.00  92.00   0.50    1.20    --   47.57-132.00 168.00   84
  6  ω     74.00 120.00   0.50    1.20    --   47.57 132.00-121.00   92
  7  ω   -118.00 -72.00   0.50    2.30    -- -100.00 137.00  55.00   92
  8  ω   -169.00 -79.00   0.50    2.30    -- -100.00-132.00 168.00  180
  9  ω   -114.00 -89.00   0.50    2.30    -- -100.00 132.00-121.00   50
 10  ω   -124.00 -99.00   0.50    2.30    -- -100.00-137.00  -8.00   50
 11  ω     83.00 119.00   0.50    2.30    --  107.75-137.00  -8.00   72
 12  ω    123.00 148.00   0.50    2.30    --  107.75 132.00-121.00   50
 13  ω     35.00 116.00   0.50    2.30    --  107.75-132.00 168.00  162
 14  ω     76.00 126.00   0.50    2.30    --  107.75 137.00  55.00  100
 15  ω   -114.00 -35.00   0.50    1.20    --  -47.57 -57.00 120.00  158
 16  ω    -27.00  27.00   0.50    1.20    --  -47.57  19.00  60.00  108
 17  ω     -9.00  21.00   0.50    1.20    --   47.57 -19.00-120.00   60
 18  ω     26.00  96.00   0.50    1.20    --   47.57  77.00-120.00  140
 19  ω    -27.00  23.00   0.50    1.20    --   47.57 -19.00 -30.00  100
 20  ω    -75.00 -28.00   0.50    2.30    -- -100.00 125.00 150.00   94
 21  ω   -166.00 -92.00   0.50    2.30    -- -100.00 -99.00 -60.00  148
 22  ω   -106.00 -80.00   0.50    2.30    -- -100.00  77.00-120.00   52
 23  ω    -69.00 -29.00   0.50    2.30    -- -100.00  57.00 120.00   80
 24  ω   -173.00-127.00   0.50    2.30    -- -100.00 -37.00-180.00   92
 25  ω    -65.00 -39.00   0.50    2.30    -- -100.00  77.00-120.00   52
 26  ω   -101.00 -76.00   0.50    2.30    -- -100.00 125.00 150.00   50
 27  ω    -58.00 -28.00   0.50    2.30    -- -100.00  57.00 -90.00   60
 28  ω   -115.00 -88.00   0.50    2.30    -- -100.00 -37.00-180.00   54
 29  ω   -171.00-101.00   0.50    2.30    -- -100.00 -37.00   0.00  140
 30  ω   -175.00 -97.00   0.50    2.30    -- -100.00 -19.00  30.00  156
 31  ω     73.00  98.00   0.50    2.30    --  107.75 -99.00  60.00   50
 32  ω     37.00  69.00   0.50    2.30    --  107.75 -99.00  60.00   64
 33  ω    112.00 172.00   0.50    2.30    --  107.75  19.00-120.00  120
 34  ω     42.00  83.00   0.50    2.30    --  107.75 -77.00-150.00   82
 35  ω     37.00  62.00   0.50    2.30    --  107.75 -57.00 -60.00   50
 36  ω     71.00 104.00   0.50    2.30    --  107.75 -99.00 150.00   66
 37  ω     71.00 101.00   0.50    2.30    --  107.75 -99.00 -30.00   60
 38  ω     36.00  63.00   0.50    2.30    --  107.75 -99.00 -30.00   54
 39  ω     43.00  97.00   0.50    2.30    --  107.75 -99.00  30.00  108
 40  ω     40.00  92.00   0.50    2.30    --  107.75 -99.00   0.00  104
 41  ω     35.00  62.00   0.50    2.30    --  107.75 -57.00 120.00   54
 42  ω     35.00  61.00   0.50    2.30    --  107.75 -57.00-120.00   52
 43  ω     81.00 106.00   0.50    2.30    --  107.75 -99.00-180.00   50
 44  ω    100.00 152.00   0.50    2.30    --  107.75  37.00 120.00  104
 45  ω     40.00  66.00   0.50    2.30    --  107.75 -99.00-180.00   52
 46  ω     38.00  63.00   0.50    2.30    --  107.75 -57.00-150.00   50
 47  ω     36.00  61.00   0.50    2.30    --  107.75 -57.00 -30.00   50
;
_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      -0.0466059000
_diffrn_orient_matrix_UB_12      -0.0590024000
_diffrn_orient_matrix_UB_13      -0.0848086000
_diffrn_orient_matrix_UB_21      -0.0017374000
_diffrn_orient_matrix_UB_22      0.0729101000
_diffrn_orient_matrix_UB_23      -0.0373400000
_diffrn_orient_matrix_UB_31      0.1930616000
_diffrn_orient_matrix_UB_32      0.0080381000
_diffrn_orient_matrix_UB_33      -0.0012065000
_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  0.0567
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29210
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.463
_diffrn_reflns_theta_min         2.658
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83161
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9098
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²+0.7220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7582
_reflns_number_total             9098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01074g2.cif
_cod_data_source_block           denglanlan_1025-1_auto
_cod_database_code               7244891
_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.
;
_reflns_odcompleteness_completeness 99.66
_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
 Si2-C46 \\sim Si2-C49
 with sigma of 0.02
 C43-C46 \\sim C43-C49
 with sigma of 0.02
 C46-C48 \\sim C49-C48
 with sigma of 0.02
 C46-C48 \\sim C46-C50
 with sigma of 0.02
 C48-C49 \\sim C50-C49
 with sigma of 0.02
 C43-C46 \\sim C51-C46
 with sigma of 0.02
 C43-C49 \\sim C51-C49
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C43(0.7) H43A(0.7) H43B(0.7) H43C(0.7) C46(0.65) H46(0.65)
 C48(0.35) H48A(0.35) H48B(0.35) H48C(0.35) C49(0.35) H49(0.35) C50(0.65)
 H50A(0.65) H50B(0.65) H50C(0.65) C51(0.3) H51A(0.3) H51B(0.3) H51C(0.3)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C29(H29), C33(H33), C38(H38), C46(H46), C49(H49)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C16(H16), C18(H18)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C)
;
_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 2.911
_oxdiff_exptl_absorpt_empirical_full_min 0.438
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
S1 S 0.08212(6) 0.28634(3) 0.09552(3) 0.03471(13) Uani 1 1 d . . . . .
Si1 Si -0.07987(6) 0.67028(3) 0.20256(3) 0.03082(14) Uani 1 1 d . . . . .
Si2 Si 0.41219(8) 0.11768(4) 0.38139(4) 0.04082(16) Uani 1 1 d D . . . .
O1 O 0.53750(19) 0.61113(10) 0.89690(9) 0.0419(4) Uani 1 1 d . . . . .
O2 O 0.24198(19) 0.79399(10) 0.82512(9) 0.0433(4) Uani 1 1 d . . . . .
N1 N 0.13836(18) 0.53106(9) 0.40976(9) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.29808(18) 0.40617(9) 0.45587(10) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.17332(19) 0.26359(10) 0.17350(10) 0.0317(4) Uani 1 1 d . . . . .
N4 N 0.3807(2) 0.69952(11) 0.86033(10) 0.0335(4) Uani 1 1 d . . . . .
N5 N 0.0365(2) 0.37193(11) 0.13388(10) 0.0323(4) Uani 1 1 d . . . . .
C1 C 0.2295(2) 0.40012(11) 0.37628(11) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.2019(2) 0.53401(11) 0.48374(11) 0.0258(4) Uani 1 1 d . . . . .
C3 C 0.0854(2) 0.45749(11) 0.27214(11) 0.0263(4) Uani 1 1 d . . . . .
C4 C 0.4161(2) 0.58366(12) 0.75814(12) 0.0294(4) Uani 1 1 d . . . . .
C5 C 0.2849(2) 0.47124(11) 0.50700(11) 0.0252(4) Uani 1 1 d . . . . .
C6 C 0.3261(2) 0.61459(11) 0.70035(11) 0.0274(4) Uani 1 1 d . . . . .
C7 C 0.0952(2) 0.38739(12) 0.21406(11) 0.0274(4) Uani 1 1 d . . . . .
C8 C 0.2389(2) 0.33070(11) 0.31860(12) 0.0265(4) Uani 1 1 d . . . . .
C9 C 0.0193(2) 0.52220(12) 0.24898(11) 0.0281(4) Uani 1 1 d . . . . .
C10 C 0.2944(2) 0.57089(11) 0.62006(11) 0.0268(4) Uani 1 1 d . . . . .
C11 C 0.2646(2) 0.68695(12) 0.71826(12) 0.0292(4) Uani 1 1 d . . . . .
C12 C 0.1471(2) 0.66741(12) 0.57515(12) 0.0288(4) Uani 1 1 d . . . . .
H12 H 0.086843 0.685784 0.533849 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1511(2) 0.46303(11) 0.35309(11) 0.0250(4) Uani 1 1 d . . . . .
C14 C 0.3451(2) 0.49656(11) 0.59500(12) 0.0270(4) Uani 1 1 d . . . . .
C15 C 0.4686(2) 0.51085(12) 0.73374(12) 0.0304(4) Uani 1 1 d . . . . .
H15 H 0.530044 0.490492 0.773085 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4331(2) 0.46642(12) 0.65203(12) 0.0285(4) Uani 1 1 d . . . . .
H16 H 0.469279 0.416664 0.636659 0.034 Uiso 1 1 calc R . . . .
C17 C 0.3070(2) 0.26623(12) 0.34027(12) 0.0293(4) Uani 1 1 d . . . . .
C18 C 0.1777(2) 0.71191(12) 0.65697(12) 0.0308(4) Uani 1 1 d . . . . .
H18 H 0.136710 0.760635 0.669939 0.037 Uiso 1 1 calc R . . . .
C19 C 0.1721(2) 0.32527(11) 0.23671(12) 0.0274(4) Uani 1 1 d . . . . .
C20 C 0.2074(2) 0.59659(11) 0.55715(12) 0.0269(4) Uani 1 1 d . . . . .
C21 C 0.4515(2) 0.63034(12) 0.84350(12) 0.0319(4) Uani 1 1 d . . . . .
C22 C -0.1960(2) 0.71516(13) 0.28193(13) 0.0361(4) Uani 1 1 d . . . . .
H22 H -0.312942 0.678336 0.270809 0.043 Uiso 1 1 calc R . . . .
C23 C 0.2933(2) 0.73235(13) 0.80399(13) 0.0336(4) Uani 1 1 d . . . . .
C24 C 0.3570(2) 0.20884(13) 0.35590(13) 0.0346(4) Uani 1 1 d . . . . .
C25 C -0.2155(3) 0.63718(13) 0.09759(13) 0.0357(4) Uani 1 1 d . . . . .
H25 H -0.217121 0.687179 0.077676 0.043 Uiso 1 1 calc R . . . .
C26 C -0.0281(2) 0.57795(13) 0.22829(12) 0.0331(4) Uani 1 1 d . . . . .
C27 C 0.5623(2) 0.81382(14) 0.97336(13) 0.0376(5) Uani 1 1 d . . . . .
H27A H 0.556473 0.850059 0.936738 0.045 Uiso 1 1 calc R . . . .
H27B H 0.666967 0.791732 0.970104 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5761(3) 0.86339(15) 1.05900(13) 0.0432(5) Uani 1 1 d . . . . .
H28A H 0.571779 0.826044 1.094651 0.052 Uiso 1 1 calc R . . . .
H28B H 0.475331 0.888703 1.061019 0.052 Uiso 1 1 calc R . . . .
C29 C 0.5073(3) 0.06348(15) 0.29783(15) 0.0470(6) Uani 1 1 d . . . . .
H29 H 0.629170 0.094422 0.306545 0.056 Uiso 1 1 calc R . . . .
C30 C -0.4027(3) 0.59641(16) 0.09515(14) 0.0449(5) Uani 1 1 d . . . . .
H30A H -0.404994 0.547001 0.114277 0.067 Uiso 1 1 calc GR . . . .
H30B H -0.468982 0.581756 0.039797 0.067 Uiso 1 1 calc GR . . . .
H30C H -0.453736 0.634464 0.129814 0.067 Uiso 1 1 calc GR . . . .
C31 C -0.1058(3) 0.71671(16) 0.36661(14) 0.0458(5) Uani 1 1 d . . . . .
H31A H -0.090269 0.661828 0.367748 0.069 Uiso 1 1 calc GR . . . .
H31B H -0.176379 0.734466 0.405231 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.007030 0.754830 0.381006 0.069 Uiso 1 1 calc GR . . . .
C32 C 0.4052(3) 0.74408(14) 0.94613(12) 0.0382(5) Uani 1 1 d . . . . .
H32A H 0.416406 0.705348 0.979828 0.046 Uiso 1 1 calc R . . . .
H32B H 0.301790 0.765783 0.954344 0.046 Uiso 1 1 calc R . . . .
C33 C 0.1316(3) 0.74393(16) 0.21025(16) 0.0473(6) Uani 1 1 d . . . . .
H33 H 0.161997 0.780350 0.266208 0.057 Uiso 1 1 calc R . . . .
C34 C 0.7405(3) 0.93034(16) 1.09096(15) 0.0484(6) Uani 1 1 d . . . . .
H34A H 0.749134 0.953800 1.149135 0.058 Uiso 1 1 calc R . . . .
H34B H 0.840790 0.905370 1.084993 0.058 Uiso 1 1 calc R . . . .
C35 C 0.7509(3) 0.99880(15) 1.04958(17) 0.0516(6) Uani 1 1 d . . . . .
H35A H 0.654256 1.025880 1.057725 0.062 Uiso 1 1 calc R . . . .
H35B H 0.737868 0.975486 0.991063 0.062 Uiso 1 1 calc R . . . .
C36 C -0.1366(3) 0.57997(18) 0.04062(15) 0.0538(6) Uani 1 1 d . . . . .
H36A H -0.019722 0.607837 0.040001 0.081 Uiso 1 1 calc GR . . . .
H36B H -0.207691 0.564823 -0.013776 0.081 Uiso 1 1 calc GR . . . .
H36C H -0.131877 0.530629 0.059189 0.081 Uiso 1 1 calc GR . . . .
C37 C -0.2232(3) 0.79986(15) 0.27780(18) 0.0536(6) Uani 1 1 d . . . . .
H37A H -0.111248 0.838655 0.291842 0.080 Uiso 1 1 calc GR . . . .
H37B H -0.294879 0.817894 0.315762 0.080 Uiso 1 1 calc GR . . . .
H37C H -0.280730 0.797303 0.223133 0.080 Uiso 1 1 calc GR . . . .
C38 C 0.2055(4) 0.05505(16) 0.3917(2) 0.0679(9) Uani 1 1 d . . . . .
H38 H 0.230324 0.002900 0.401567 0.081 Uiso 1 1 calc R . . . .
C39 C 0.4187(4) 0.06354(18) 0.21325(17) 0.0608(7) Uani 1 1 d . . . . .
H39A H 0.302849 0.028122 0.199289 0.091 Uiso 1 1 calc GR . . . .
H39B H 0.486437 0.043215 0.174258 0.091 Uiso 1 1 calc GR . . . .
H39C H 0.410248 0.119342 0.212190 0.091 Uiso 1 1 calc GR . . . .
C40 C 0.5157(4) -0.02428(18) 0.3011(2) 0.0685(8) Uani 1 1 d . . . . .
H40A H 0.587745 -0.022957 0.352426 0.103 Uiso 1 1 calc GR . . . .
H40B H 0.565435 -0.049604 0.256675 0.103 Uiso 1 1 calc GR . . . .
H40C H 0.399118 -0.056154 0.296446 0.103 Uiso 1 1 calc GR . . . .
C41 C 0.9204(4) 1.06236(18) 1.0808(2) 0.0713(9) Uani 1 1 d . . . . .
H41A H 0.924801 1.102769 1.049199 0.107 Uiso 1 1 calc GR . . . .
H41B H 1.016961 1.035409 1.075979 0.107 Uiso 1 1 calc GR . . . .
H41C H 0.928533 1.089769 1.137453 0.107 Uiso 1 1 calc GR . . . .
C42 C 0.1132(4) 0.79998(19) 0.1536(2) 0.0666(8) Uani 1 1 d . . . . .
H42A H 0.085619 0.767110 0.097593 0.100 Uiso 1 1 calc GR . . . .
H42B H 0.221708 0.840363 0.163079 0.100 Uiso 1 1 calc GR . . . .
H42C H 0.020401 0.828178 0.163887 0.100 Uiso 1 1 calc GR . . . .
C43 C 0.5652(7) 0.2424(3) 0.5351(3) 0.0510(11) Uani 0.7 1 d D U P A 1
H43A H 0.536711 0.281640 0.505073 0.076 Uiso 0.7 1 calc GR . P A 1
H43B H 0.668912 0.268238 0.577023 0.076 Uiso 0.7 1 calc GR . P A 1
H43C H 0.468889 0.224853 0.559887 0.076 Uiso 0.7 1 calc GR . P A 1
C44 C 0.2814(3) 0.7034(2) 0.1998(3) 0.0816(11) Uani 1 1 d . . . . .
H44A H 0.298169 0.672722 0.240348 0.122 Uiso 1 1 calc GR . . . .
H44B H 0.386248 0.745216 0.206359 0.122 Uiso 1 1 calc GR . . . .
H44C H 0.256697 0.665933 0.145941 0.122 Uiso 1 1 calc GR . . . .
C45 C 0.0656(5) 0.0323(2) 0.3152(3) 0.0918(13) Uani 1 1 d . . . . .
H45A H 0.045618 0.082195 0.300885 0.138 Uiso 1 1 calc GR . . . .
H45B H -0.041393 0.002205 0.324575 0.138 Uiso 1 1 calc GR . . . .
H45C H 0.102951 -0.001951 0.271239 0.138 Uiso 1 1 calc GR . . . .
C46 C 0.5980(5) 0.1681(2) 0.4776(2) 0.0404(8) Uani 0.65 1 d D U P A 1
H46 H 0.703497 0.188056 0.457805 0.048 Uiso 0.65 1 calc R . P A 1
C47 C 0.1372(5) 0.0971(2) 0.4643(2) 0.0941(13) Uani 1 1 d . . . . .
H47A H 0.220789 0.104167 0.514049 0.141 Uiso 1 1 calc GR . . . .
H47B H 0.027075 0.063233 0.466202 0.141 Uiso 1 1 calc GR . . . .
H47C H 0.120235 0.150682 0.458834 0.141 Uiso 1 1 calc GR . . . .
C48 C 0.7170(9) 0.1206(5) 0.4794(6) 0.0561(19) Uani 0.35 1 d D U P A 2
H48A H 0.717839 0.065519 0.448806 0.084 Uiso 0.35 1 calc GR . P A 2
H48B H 0.782294 0.131013 0.534450 0.084 Uiso 0.35 1 calc GR . P A 2
H48C H 0.770190 0.160848 0.453601 0.084 Uiso 0.35 1 calc GR . P A 2
C49 C 0.5324(9) 0.1274(5) 0.4814(4) 0.0391(14) Uani 0.35 1 d D U P A 2
H49 H 0.476309 0.081670 0.501821 0.047 Uiso 0.35 1 calc R . P A 2
C50 C 0.6406(5) 0.1054(3) 0.5226(3) 0.0547(10) Uani 0.65 1 d D U P A 1
H50A H 0.540338 0.084058 0.543207 0.082 Uiso 0.65 1 calc GR . P A 1
H50B H 0.738550 0.131494 0.567662 0.082 Uiso 0.65 1 calc GR . P A 1
H50C H 0.670440 0.060392 0.485917 0.082 Uiso 0.65 1 calc GR . P A 1
C51 C 0.5277(16) 0.2072(7) 0.5380(8) 0.053(3) Uani 0.3 1 d D U P A 2
H51A H 0.588151 0.252911 0.520843 0.079 Uiso 0.3 1 calc GR . P A 2
H51B H 0.584251 0.209377 0.592736 0.079 Uiso 0.3 1 calc GR . P A 2
H51C H 0.407607 0.211162 0.537203 0.079 Uiso 0.3 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 '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
N3 S1 N5 102.31(9) . . ?
C22 Si1 C33 109.86(11) . . ?
C25 Si1 C22 113.69(9) . . ?
C25 Si1 C33 112.28(10) . . ?
C26 Si1 C22 105.51(9) . . ?
C26 Si1 C25 107.39(9) . . ?
C26 Si1 C33 107.68(10) . . ?
C24 Si2 C29 108.10(10) . . ?
C24 Si2 C38 105.64(11) . . ?
C24 Si2 C46 100.85(13) . . ?
C29 Si2 C46 108.73(14) . . ?
C38 Si2 C29 112.92(12) . . ?
C38 Si2 C46 119.34(16) . . ?
C49 Si2 C24 119.0(2) . . ?
C49 Si2 C29 113.8(2) . . ?
C49 Si2 C38 96.7(3) . . ?
C2 N1 C13 115.22(16) . . ?
C5 N2 C1 115.05(15) . . ?
C19 N3 S1 105.55(13) . . ?
C21 N4 C32 117.16(17) . . ?
C23 N4 C21 126.45(17) . . ?
C23 N4 C32 116.36(17) . . ?
C7 N5 S1 105.30(13) . . ?
N2 C1 C8 117.43(16) . . ?
N2 C1 C13 121.54(17) . . ?
C8 C1 C13 121.03(17) . . ?
N1 C2 C5 123.30(17) . . ?
N1 C2 C20 128.76(17) . . ?
C20 C2 C5 107.94(16) . . ?
C7 C3 C9 121.23(18) . . ?
C13 C3 C7 117.54(17) . . ?
C13 C3 C9 121.15(17) . . ?
C6 C4 C21 118.17(18) . . ?
C15 C4 C6 119.55(18) . . ?
C15 C4 C21 122.28(18) . . ?
N2 C5 C2 123.42(17) . . ?
N2 C5 C14 128.86(17) . . ?
C2 C5 C14 107.72(16) . . ?
C4 C6 C11 124.41(18) . . ?
C10 C6 C4 117.99(17) . . ?
C10 C6 C11 117.61(18) . . ?
N5 C7 C3 125.21(17) . . ?
N5 C7 C19 113.48(17) . . ?
C3 C7 C19 121.30(18) . . ?
C1 C8 C17 122.02(18) . . ?
C1 C8 C19 117.52(16) . . ?
C19 C8 C17 120.43(17) . . ?
C26 C9 C3 176.49(19) . . ?
C6 C10 C14 122.79(18) . . ?
C6 C10 C20 122.86(17) . . ?
C20 C10 C14 114.34(17) . . ?
C6 C11 C23 117.79(18) . . ?
C18 C11 C6 119.77(18) . . ?
C18 C11 C23 122.43(18) . . ?
C20 C12 C18 118.21(18) . . ?
N1 C13 C1 121.44(17) . . ?
N1 C13 C3 117.28(16) . . ?
C3 C13 C1 121.28(17) . . ?
C10 C14 C5 104.83(16) . . ?
C16 C14 C5 136.22(17) . . ?
C16 C14 C10 118.94(18) . . ?
C4 C15 C16 121.83(18) . . ?
C14 C16 C15 118.89(18) . . ?
C24 C17 C8 176.5(2) . . ?
C11 C18 C12 122.33(18) . . ?
N3 C19 C7 113.35(18) . . ?
N3 C19 C8 125.34(17) . . ?
C8 C19 C7 121.31(17) . . ?
C10 C20 C2 105.14(16) . . ?
C12 C20 C2 135.62(18) . . ?
C12 C20 C10 119.22(17) . . ?
O1 C21 N4 120.88(19) . . ?
O1 C21 C4 122.78(19) . . ?
N4 C21 C4 116.35(18) . . ?
C31 C22 Si1 111.89(14) . . ?
C37 C22 Si1 112.45(16) . . ?
C37 C22 C31 111.0(2) . . ?
O2 C23 N4 120.98(19) . . ?
O2 C23 C11 122.4(2) . . ?
N4 C23 C11 116.62(17) . . ?
C17 C24 Si2 174.37(17) . . ?
C30 C25 Si1 112.36(14) . . ?
C36 C25 Si1 111.06(15) . . ?
C36 C25 C30 110.1(2) . . ?
C9 C26 Si1 174.17(19) . . ?
C32 C27 C28 111.98(17) . . ?
C27 C28 C34 113.50(18) . . ?
C39 C29 Si2 114.09(16) . . ?
C39 C29 C40 110.0(2) . . ?
C40 C29 Si2 112.72(17) . . ?
N4 C32 C27 112.80(16) . . ?
C42 C33 Si1 112.06(16) . . ?
C44 C33 Si1 114.24(19) . . ?
C44 C33 C42 111.0(2) . . ?
C35 C34 C28 114.4(2) . . ?
C34 C35 C41 112.7(2) . . ?
C45 C38 Si2 112.6(2) . . ?
C45 C38 C47 110.0(3) . . ?
C47 C38 Si2 112.3(2) . . ?
C43 C46 Si2 114.5(3) . . ?
C50 C46 Si2 111.6(3) . . ?
C50 C46 C43 110.6(4) . . ?
C48 C49 Si2 110.9(5) . . ?
C51 C49 Si2 110.5(6) . . ?
C51 C49 C48 110.8(7) . . ?
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
S1 N3 1.6038(18) . ?
S1 N5 1.6078(17) . ?
Si1 C22 1.890(2) . ?
Si1 C25 1.884(2) . ?
Si1 C26 1.846(2) . ?
Si1 C33 1.899(2) . ?
Si2 C24 1.834(2) . ?
Si2 C29 1.891(2) . ?
Si2 C38 1.872(3) . ?
Si2 C46 1.974(4) . ?
Si2 C49 1.813(6) . ?
O1 C21 1.215(3) . ?
O2 C23 1.210(3) . ?
N1 C2 1.297(2) . ?
N1 C13 1.384(2) . ?
N2 C1 1.384(2) . ?
N2 C5 1.298(2) . ?
N3 C19 1.351(2) . ?
N4 C21 1.404(3) . ?
N4 C23 1.399(3) . ?
N4 C32 1.484(3) . ?
N5 C7 1.352(3) . ?
C1 C8 1.401(3) . ?
C1 C13 1.449(3) . ?
C2 C5 1.468(3) . ?
C2 C20 1.465(3) . ?
C3 C7 1.414(3) . ?
C3 C9 1.428(3) . ?
C3 C13 1.403(3) . ?
C4 C6 1.406(3) . ?
C4 C15 1.393(3) . ?
C4 C21 1.480(3) . ?
C5 C14 1.473(3) . ?
C6 C10 1.391(3) . ?
C6 C11 1.411(3) . ?
C7 C19 1.427(3) . ?
C8 C17 1.422(3) . ?
C8 C19 1.420(3) . ?
C9 C26 1.201(3) . ?
C10 C14 1.411(3) . ?
C10 C20 1.407(3) . ?
C11 C18 1.378(3) . ?
C11 C23 1.483(3) . ?
C12 C18 1.419(3) . ?
C12 C20 1.383(3) . ?
C14 C16 1.380(3) . ?
C15 C16 1.414(3) . ?
C17 C24 1.202(3) . ?
C22 C31 1.532(3) . ?
C22 C37 1.530(3) . ?
C25 C30 1.535(3) . ?
C25 C36 1.531(3) . ?
C27 C28 1.520(3) . ?
C27 C32 1.510(3) . ?
C28 C34 1.525(3) . ?
C29 C39 1.535(4) . ?
C29 C40 1.539(3) . ?
C33 C42 1.538(4) . ?
C33 C44 1.514(4) . ?
C34 C35 1.512(4) . ?
C35 C41 1.524(3) . ?
C38 C45 1.529(5) . ?
C38 C47 1.542(4) . ?
C43 C46 1.529(7) . ?
C46 C50 1.528(5) . ?
C48 C49 1.518(10) . ?
C49 C51 1.513(14) . ?
