#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:13:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240241.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_7240241
loop_
_publ_author_name
'Aradhyula, Basava Punna Rao'
'Ranga Naidu Chinta, Ramu V.'
'Dhanunjayarao, Kunchala'
'Venkatasubbaiah, Krishnan'
_publ_section_title
;
 Synthesis and characterization of poly(tetraphenylimidazole)s and their
 application in the detection of fluoride ions
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              13149
_journal_page_last               13154
_journal_paper_doi               10.1039/D0RA01559H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C51 H44 N2 O Si'
_chemical_formula_sum            'C51 H44 N2 O Si'
_chemical_formula_weight         728.97
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-23
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2020-01-07 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.6548(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7258(2)
_cell_length_b                   17.0253(2)
_cell_length_c                   17.5571(3)
_cell_measurement_reflns_used    15476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.0140
_cell_measurement_theta_min      2.6000
_cell_volume                     4238.48(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -35.00   0.50    0.86    --  -38.50 -27.00  98.00  146
  2  ω    -42.00  31.00   0.50    0.86    --  -38.50  27.00 -99.00  146
  3  ω     51.00 119.00   0.50    0.86    --   49.31  27.00 -99.00  136
  4  ω     11.00  37.00   0.50    0.86    --   49.31 -27.00  98.00   52
  5  ω    115.00 173.00   0.50    3.53    --  106.38  27.00 -99.00  116
  6  ω     38.00 110.00   0.50    3.53    --  106.38 -27.00  98.00  144
  7  ω    -42.00  -1.00   0.50    0.86    --  -38.50  57.00  30.00   82
  8  ω    -31.00  23.00   0.50    0.86    --  -38.50  37.00 -60.00  108
  9  ω     62.00  88.00   0.50    0.86    --   49.31-125.00 -60.00   52
 10  ω     45.00  92.00   0.50    3.53    --  106.38 -45.00 -60.00   94
 11  ω     80.00 107.00   0.50    3.53    --  106.38 -94.00-120.00   54
 12  ω     43.00 111.00   0.50    3.53    --  106.38 -45.00-180.00  136
 13  ω     40.00  66.00   0.50    3.53    --  106.38 -94.00-120.00   52
 14  ω     44.00  70.00   0.50    3.53    --  106.38 -15.00-120.00   52
 15  ω     53.00 109.00   0.50    3.53    --  106.38 -94.00 -60.00  112
 16  ω     50.00 109.00   0.50    3.53    --  106.38 -94.00-180.00  118
 17  ω     99.00 149.00   0.50    3.53    --  106.38  15.00 -30.00  100
 18  ω     84.00 118.00   0.50    3.53    --  106.38 -61.00-120.00   68
 19  ω    136.00 168.00   0.50    3.53    --  106.38  45.00-150.00   64
 20  ω    108.00 143.00   0.50    3.53    --  106.38  45.00 -30.00   70
 21  ω     48.00  75.00   0.50    3.53    --  106.38 -61.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0483840000
_diffrn_orient_matrix_UB_12      -0.0313760000
_diffrn_orient_matrix_UB_13      -0.0614630000
_diffrn_orient_matrix_UB_21      0.0957086000
_diffrn_orient_matrix_UB_22      0.0004144000
_diffrn_orient_matrix_UB_23      0.0631977000
_diffrn_orient_matrix_UB_31      -0.0173511000
_diffrn_orient_matrix_UB_32      -0.0848814000
_diffrn_orient_matrix_UB_33      0.0230918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.492
_diffrn_reflns_theta_min         3.117
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0535
_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)+(0.0866P)²+0.6472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7192
_reflns_number_total             8533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra01559h2.cif
_cod_data_source_block           kv-ab-2
_cod_depositor_comments          'Adding full bibliography for 7240241.cif.'
_cod_original_cell_volume        4238.49(13)
_cod_database_code               7240241
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C51 H44 N2 Si'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01948973022758abd81874566367016bd4000324365
;
_diffrn_oxdiff_ac3_digest_hkl
;
011da3280b748b641578842eeee648e4f6c1e0
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C20(H20), C27(H27), C29(H29), C26(H26), C30(H30),
 C51(H51), C6(H6), C10(H10), C17(H17), C14(H14), C19(H19), C34(H34), C47(H47),
 C49(H49), C2(H2), C5(H5), C48(H48), C32(H32), C33(H33), C50(H50), C18(H18),
 C4(H4), C45(H45), C11(H11), C12(H12), C43(H43), C13(H13), C41(H41), C3(H3),
 C44(H44), C42(H42)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C)
;
_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 2.834
_oxdiff_exptl_absorpt_empirical_full_min 0.596
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 0.16229(3) 0.70788(3) 0.77821(3) 0.05501(14) Uani 1 1 d . . . . .
O1 O 0.25322(8) 0.66068(7) 0.83521(8) 0.0662(3) Uani 1 1 d . . . . .
N1 N 0.38451(9) 0.48941(8) 0.86294(8) 0.0528(3) Uani 1 1 d . . . . .
N2 N 0.30607(10) 0.51803(8) 0.95035(8) 0.0557(3) Uani 1 1 d . . . . .
C15 C 0.36603(11) 0.54440(9) 0.91312(9) 0.0515(3) Uani 1 1 d . . . . .
C22 C 0.44382(11) 0.50095(10) 0.81085(10) 0.0560(4) Uani 1 1 d . . . . .
C7 C 0.28305(11) 0.44251(9) 0.92258(9) 0.0545(4) Uani 1 1 d . . . . .
C8 C 0.33007(11) 0.42351(9) 0.86735(9) 0.0544(4) Uani 1 1 d . . . . .
C16 C 0.40093(11) 0.62615(9) 0.91777(9) 0.0521(3) Uani 1 1 d . . . . .
C21 C 0.34030(11) 0.68427(9) 0.87831(9) 0.0534(3) Uani 1 1 d . . . . .
C1 C 0.21577(13) 0.39748(10) 0.95486(10) 0.0627(4) Uani 1 1 d . . . . .
C9 C 0.32713(14) 0.35403(10) 0.81642(10) 0.0634(4) Uani 1 1 d . . . . .
C46 C 0.11294(12) 0.77412(10) 0.84180(11) 0.0623(4) Uani 1 1 d . . . . .
C25 C 0.55779(13) 0.51941(11) 0.70888(11) 0.0643(4) Uani 1 1 d . . . . .
C23 C 0.54042(12) 0.49952(12) 0.84031(11) 0.0664(4) Uani 1 1 d . . . . .
H23 H 0.567677 0.492437 0.894169 0.080 Uiso 1 1 calc R . . . .
C28 C 0.61776(13) 0.52594(11) 0.65386(11) 0.0663(4) Uani 1 1 d . . . . .
C31 C 0.72866(14) 0.53457(11) 0.54612(12) 0.0697(5) Uani 1 1 d . . . . .
C24 C 0.59645(13) 0.50864(12) 0.78953(11) 0.0685(5) Uani 1 1 d . . . . .
H24 H 0.661682 0.507571 0.809721 0.082 Uiso 1 1 calc R . . . .
C36 C 0.07686(13) 0.62708(11) 0.73491(12) 0.0674(5) Uani 1 1 d . . . . .
C20 C 0.36846(13) 0.76230(11) 0.88376(12) 0.0696(5) Uani 1 1 d . . . . .
H20 H 0.327043 0.801044 0.857788 0.084 Uiso 1 1 calc R . . . .
C27 C 0.40354(13) 0.51297(14) 0.73133(11) 0.0733(5) Uani 1 1 d . . . . .
H27 H 0.338276 0.515005 0.711676 0.088 Uiso 1 1 calc R . . . .
C40 C 0.20385(16) 0.76227(13) 0.70170(12) 0.0769(6) Uani 1 1 d . . . . .
C29 C 0.69927(14) 0.48148(12) 0.66419(13) 0.0741(5) Uani 1 1 d . . . . .
H29 H 0.717880 0.448228 0.707655 0.089 Uiso 1 1 calc R . . . .
C26 C 0.45994(14) 0.52195(15) 0.68108(11) 0.0800(6) Uani 1 1 d . . . . .
H26 H 0.432194 0.529884 0.627428 0.096 Uiso 1 1 calc R . . . .
C30 C 0.75290(15) 0.48581(13) 0.61124(14) 0.0800(6) Uani 1 1 d . . . . .
H30 H 0.806910 0.455086 0.619518 0.096 Uiso 1 1 calc R . . . .
C51 C 0.14802(15) 0.77124(14) 0.92349(13) 0.0776(5) Uani 1 1 d . . . . .
H51 H 0.198571 0.738118 0.945313 0.093 Uiso 1 1 calc R . . . .
C6 C 0.21258(16) 0.31631(12) 0.95629(13) 0.0769(5) Uani 1 1 d . . . . .
H6 H 0.253244 0.287001 0.935171 0.092 Uiso 1 1 calc R . . . .
C10 C 0.24079(16) 0.32393(13) 0.77390(12) 0.0784(5) Uani 1 1 d . . . . .
H10 H 0.185505 0.347239 0.778756 0.094 Uiso 1 1 calc R . . . .
C17 C 0.49026(14) 0.64781(13) 0.96183(14) 0.0840(6) Uani 1 1 d . . . . .
H17 H 0.531950 0.609612 0.988589 0.101 Uiso 1 1 calc R . . . .
C14 C 0.40809(17) 0.31825(13) 0.80758(15) 0.0859(6) Uani 1 1 d . . . . .
H14 H 0.466905 0.336924 0.835774 0.103 Uiso 1 1 calc R . . . .
C19 C 0.45724(16) 0.78213(13) 0.92739(15) 0.0888(7) Uani 1 1 d . . . . .
H19 H 0.476465 0.834347 0.930581 0.107 Uiso 1 1 calc R . . . .
C34 C 0.78619(17) 0.53723(14) 0.48948(15) 0.0845(6) Uani 1 1 d . . . . .
H34 H 0.839604 0.505538 0.500994 0.101 Uiso 1 1 calc R . . . .
C47 C 0.03742(16) 0.82469(13) 0.81280(15) 0.0853(6) Uani 1 1 d . . . . .
H47 H 0.011399 0.828996 0.758469 0.102 Uiso 1 1 calc R . . . .
C49 C 0.03740(19) 0.86421(16) 0.9434(2) 0.0982(8) Uani 1 1 d . . . . .
H49 H 0.012387 0.894374 0.977025 0.118 Uiso 1 1 calc R . . . .
C2 C 0.1527(2) 0.43847(14) 0.98569(17) 0.0940(7) Uani 1 1 d . . . . .
H2 H 0.152520 0.493073 0.984209 0.113 Uiso 1 1 calc R . . . .
C5 C 0.1482(2) 0.27834(14) 0.98947(16) 0.0953(8) Uani 1 1 d . . . . .
H5 H 0.146378 0.223746 0.990230 0.114 Uiso 1 1 calc R . . . .
C35 C 0.7709(2) 0.57863(18) 0.42547(17) 0.0915(7) Uani 1 1 d . . . . .
C48 C 0.00044(18) 0.86858(14) 0.8633(2) 0.1001(8) Uani 1 1 d . . . . .
H48 H -0.050457 0.901679 0.842554 0.120 Uiso 1 1 calc R . . . .
C32 C 0.64966(18) 0.58035(16) 0.53714(15) 0.0978(8) Uani 1 1 d . . . . .
H32 H 0.632612 0.615112 0.494817 0.117 Uiso 1 1 calc R . . . .
C33 C 0.59521(18) 0.57575(17) 0.58966(15) 0.1005(9) Uani 1 1 d . . . . .
H33 H 0.541758 0.607136 0.581544 0.121 Uiso 1 1 calc R . . . .
C50 C 0.11107(19) 0.81529(18) 0.97322(16) 0.0954(7) Uani 1 1 d . . . . .
H50 H 0.136633 0.811615 1.027657 0.115 Uiso 1 1 calc R . . . .
C37 C -0.00953(17) 0.66097(17) 0.67569(17) 0.1041(8) Uani 1 1 d . . . . .
H37A H -0.043645 0.693735 0.702915 0.156 Uiso 1 1 calc GR . . . .
H37B H -0.049484 0.618911 0.649768 0.156 Uiso 1 1 calc GR . . . .
H37C H 0.010083 0.691631 0.637064 0.156 Uiso 1 1 calc GR . . . .
C18 C 0.51806(17) 0.72509(15) 0.96650(18) 0.1059(9) Uani 1 1 d . . . . .
H18 H 0.578314 0.738814 0.996280 0.127 Uiso 1 1 calc R . . . .
C4 C 0.0883(2) 0.32018(18) 1.02064(18) 0.1060(9) Uani 1 1 d . . . . .
H4 H 0.046256 0.294436 1.043232 0.127 Uiso 1 1 calc R . . . .
C45 C 0.28244(19) 0.7368(2) 0.68092(15) 0.1061(9) Uani 1 1 d . . . . .
H45 H 0.314240 0.692217 0.704722 0.127 Uiso 1 1 calc R . . . .
C11 C 0.2354(2) 0.26004(16) 0.72455(16) 0.1019(8) Uani 1 1 d . . . . .
H11 H 0.176936 0.240086 0.697182 0.122 Uiso 1 1 calc R . . . .
C12 C 0.3165(3) 0.22595(17) 0.71586(18) 0.1153(10) Uani 1 1 d . . . . .
H12 H 0.312961 0.183345 0.682029 0.138 Uiso 1 1 calc R . . . .
C43 C 0.2690(4) 0.8443(3) 0.5891(2) 0.160(2) Uani 1 1 d . . . . .
H43 H 0.290743 0.871881 0.551752 0.192 Uiso 1 1 calc R . . . .
C39 C 0.1251(2) 0.56982(16) 0.6908(2) 0.1129(10) Uani 1 1 d . . . . .
H39A H 0.154849 0.598810 0.657265 0.169 Uiso 1 1 calc GR . . . .
H39B H 0.078855 0.534895 0.659157 0.169 Uiso 1 1 calc GR . . . .
H39C H 0.171740 0.539921 0.728361 0.169 Uiso 1 1 calc GR . . . .
C38 C 0.0479(2) 0.58418(17) 0.80073(18) 0.1106(9) Uani 1 1 d . . . . .
H38A H 0.102845 0.562241 0.837062 0.166 Uiso 1 1 calc GR . . . .
H38B H 0.004642 0.542801 0.778408 0.166 Uiso 1 1 calc GR . . . .
H38C H 0.018117 0.620422 0.828242 0.166 Uiso 1 1 calc GR . . . .
C13 C 0.4021(2) 0.25448(16) 0.75675(19) 0.1106(9) Uani 1 1 d . . . . .
H13 H 0.456911 0.231265 0.750735 0.133 Uiso 1 1 calc R . . . .
C41 C 0.1606(3) 0.82980(16) 0.66492(16) 0.1160(10) Uani 1 1 d . . . . .
H41 H 0.107920 0.849132 0.678420 0.139 Uiso 1 1 calc R . . . .
C3 C 0.0903(2) 0.39985(19) 1.0186(2) 0.1186(10) Uani 1 1 d . . . . .
H3 H 0.049034 0.428643 1.039506 0.142 Uiso 1 1 calc R . . . .
C44 C 0.3154(3) 0.7780(3) 0.6236(2) 0.1443(16) Uani 1 1 d . . . . .
H44 H 0.368163 0.760137 0.609299 0.173 Uiso 1 1 calc R . . . .
C42 C 0.1930(5) 0.8690(2) 0.6092(2) 0.166(2) Uani 1 1 d . . . . .
H42 H 0.161362 0.913511 0.585168 0.199 Uiso 1 1 calc R . . . .
H35A H 0.721(2) 0.6137(18) 0.4110(17) 0.113(10) Uiso 1 1 d . . . . .
H35B H 0.810(2) 0.5780(16) 0.3910(16) 0.106(8) Uiso 1 1 d . . . . .
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
O1 Si1 C46 108.36(8) . . ?
O1 Si1 C36 103.53(7) . . ?
O1 Si1 C40 107.97(9) . . ?
C46 Si1 C36 110.96(8) . . ?
C40 Si1 C46 112.77(10) . . ?
C40 Si1 C36 112.68(9) . . ?
C21 O1 Si1 133.03(11) . . ?
C15 N1 C22 125.37(14) . . ?
C15 N1 C8 107.41(13) . . ?
C8 N1 C22 127.05(14) . . ?
C15 N2 C7 106.03(14) . . ?
N1 C15 C16 123.75(14) . . ?
N2 C15 N1 111.46(14) . . ?
N2 C15 C16 124.44(14) . . ?
C23 C22 N1 120.12(15) . . ?
C23 C22 C27 120.16(16) . . ?
C27 C22 N1 119.72(15) . . ?
N2 C7 C1 118.13(15) . . ?
C8 C7 N2 110.19(14) . . ?
C8 C7 C1 131.67(16) . . ?
N1 C8 C9 122.33(15) . . ?
C7 C8 N1 104.88(14) . . ?
C7 C8 C9 132.71(16) . . ?
C21 C16 C15 118.49(13) . . ?
C17 C16 C15 123.06(15) . . ?
C17 C16 C21 118.41(16) . . ?
O1 C21 C16 116.74(14) . . ?
O1 C21 C20 122.68(15) . . ?
C16 C21 C20 120.58(15) . . ?
C6 C1 C7 123.62(18) . . ?
C2 C1 C7 118.51(17) . . ?
C2 C1 C6 117.86(19) . . ?
C10 C9 C8 119.65(17) . . ?
C14 C9 C8 122.35(18) . . ?
C14 C9 C10 117.98(19) . . ?
C51 C46 Si1 120.01(14) . . ?
C51 C46 C47 116.0(2) . . ?
C47 C46 Si1 123.87(16) . . ?
C24 C25 C28 121.56(16) . . ?
C24 C25 C26 117.56(17) . . ?
C26 C25 C28 120.86(17) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.58(16) . . ?
C24 C23 H23 120.2 . . ?
C29 C28 C25 121.42(17) . . ?
C33 C28 C25 121.76(16) . . ?
C33 C28 C29 116.82(18) . . ?
C30 C31 C34 120.75(18) . . ?
C32 C31 C30 117.28(18) . . ?
C32 C31 C34 121.97(19) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.51(16) . . ?
C23 C24 H24 119.2 . . ?
C37 C36 Si1 110.08(15) . . ?
C37 C36 C39 108.2(2) . . ?
C39 C36 Si1 108.58(14) . . ?
C38 C36 Si1 109.74(15) . . ?
C38 C36 C37 110.3(2) . . ?
C38 C36 C39 109.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.87(18) . . ?
C19 C20 H20 120.1 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.87(17) . . ?
C26 C27 H27 120.1 . . ?
C45 C40 Si1 119.9(2) . . ?
C45 C40 C41 116.9(2) . . ?
C41 C40 Si1 123.2(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.09(18) . . ?
C30 C29 H29 119.5 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.31(17) . . ?
C27 C26 H26 119.3 . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.69(17) . . ?
C29 C30 H30 119.2 . . ?
C46 C51 H51 118.7 . . ?
C50 C51 C46 122.5(2) . . ?
C50 C51 H51 118.7 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.77(19) . . ?
C18 C17 H17 119.6 . . ?
C9 C14 H14 119.8 . . ?
C9 C14 C13 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.10(19) . . ?
C18 C19 H19 119.9 . . ?
C31 C34 H34 116.3 . . ?
C35 C34 C31 127.4(2) . . ?
C35 C34 H34 116.3 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(2) . . ?
C48 C47 H47 119.5 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 119.1(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C34 C35 H35A 121.9(18) . . ?
C34 C35 H35B 123.9(17) . . ?
H35A C35 H35B 114(2) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(2) . . ?
C49 C48 H48 119.5 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(2) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 121.82(19) . . ?
C28 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50 119.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.27(19) . . ?
C19 C18 H18 119.9 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C40 C45 H45 119.8 . . ?
C40 C45 C44 120.5(4) . . ?
C44 C45 H45 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(4) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(4) . . ?
C42 C41 H41 119.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C43 C42 C41 121.1(5) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
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 O1 1.6484(12) . ?
Si1 C46 1.867(2) . ?
Si1 C36 1.8807(18) . ?
Si1 C40 1.866(2) . ?
O1 C21 1.3618(18) . ?
N1 C15 1.362(2) . ?
N1 C22 1.438(2) . ?
N1 C8 1.393(2) . ?
N2 C15 1.311(2) . ?
N2 C7 1.384(2) . ?
C15 C16 1.478(2) . ?
C22 C23 1.376(2) . ?
C22 C27 1.377(2) . ?
C7 C8 1.374(2) . ?
C7 C1 1.481(2) . ?
C8 C9 1.476(2) . ?
C16 C21 1.387(2) . ?
C16 C17 1.384(2) . ?
C21 C20 1.387(2) . ?
C1 C6 1.383(3) . ?
C1 C2 1.383(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.384(3) . ?
C46 C51 1.388(3) . ?
C46 C47 1.390(3) . ?
C25 C28 1.478(3) . ?
C25 C24 1.388(3) . ?
C25 C26 1.392(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(3) . ?
C28 C29 1.389(3) . ?
C28 C33 1.378(3) . ?
C31 C30 1.380(3) . ?
C31 C34 1.471(3) . ?
C31 C32 1.374(3) . ?
C24 H24 0.9300 . ?
C36 C37 1.523(3) . ?
C36 C39 1.533(3) . ?
C36 C38 1.522(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.367(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.374(3) . ?
C40 C45 1.374(4) . ?
C40 C41 1.387(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(3) . ?
C26 H26 0.9300 . ?
C30 H30 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.370(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.398(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.393(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.373(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.294(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.366(4) . ?
C49 C50 1.356(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.359(4) . ?
C35 H35A 0.93(3) . ?
C35 H35B 0.95(3) . ?
C48 H48 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.378(3) . ?
C33 H33 0.9300 . ?
C50 H50 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.357(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.415(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(7) . ?
C43 C42 1.330(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C13 H13 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.372(5) . ?
C3 H3 0.9300 . ?
C44 H44 0.9300 . ?
C42 H42 0.9300 . ?
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
Si1 O1 C21 C16 -177.76(13) . . . . ?
Si1 O1 C21 C20 2.6(3) . . . . ?
Si1 C46 C51 C50 -176.31(19) . . . . ?
Si1 C46 C47 C48 175.90(18) . . . . ?
Si1 C40 C45 C44 -179.3(2) . . . . ?
Si1 C40 C41 C42 179.5(3) . . . . ?
O1 Si1 C46 C51 -6.16(18) . . . . ?
O1 Si1 C46 C47 177.84(17) . . . . ?
O1 Si1 C36 C37 -176.17(17) . . . . ?
O1 Si1 C36 C39 -57.95(19) . . . . ?
O1 Si1 C36 C38 62.24(18) . . . . ?
O1 Si1 C40 C45 24.5(2) . . . . ?
O1 Si1 C40 C41 -153.8(2) . . . . ?
O1 C21 C20 C19 -179.3(2) . . . . ?
N1 C15 C16 C21 99.16(19) . . . . ?
N1 C15 C16 C17 -83.1(2) . . . . ?
N1 C22 C23 C24 178.35(17) . . . . ?
N1 C22 C27 C26 -178.3(2) . . . . ?
N1 C8 C9 C10 -128.85(19) . . . . ?
N1 C8 C9 C14 49.5(3) . . . . ?
N2 C15 C16 C21 -73.5(2) . . . . ?
N2 C15 C16 C17 104.3(2) . . . . ?
N2 C7 C8 N1 1.10(17) . . . . ?
N2 C7 C8 C9 -175.64(16) . . . . ?
N2 C7 C1 C6 -155.22(17) . . . . ?
N2 C7 C1 C2 24.5(3) . . . . ?
C15 N1 C22 C23 77.3(2) . . . . ?
C15 N1 C22 C27 -103.1(2) . . . . ?
C15 N1 C8 C7 -1.54(16) . . . . ?
C15 N1 C8 C9 175.62(14) . . . . ?
C15 N2 C7 C8 -0.21(17) . . . . ?
C15 N2 C7 C1 179.81(14) . . . . ?
C15 C16 C21 O1 -2.5(2) . . . . ?
C15 C16 C21 C20 177.17(17) . . . . ?
C15 C16 C17 C18 -177.6(2) . . . . ?
C22 N1 C15 N2 177.01(13) . . . . ?
C22 N1 C15 C16 3.5(2) . . . . ?
C22 N1 C8 C7 -176.93(14) . . . . ?
C22 N1 C8 C9 0.2(2) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C22 C27 C26 C25 -0.2(4) . . . . ?
C7 N2 C15 N1 -0.81(17) . . . . ?
C7 N2 C15 C16 172.64(14) . . . . ?
C7 C8 C9 C10 47.4(3) . . . . ?
C7 C8 C9 C14 -134.3(2) . . . . ?
C7 C1 C6 C5 178.57(18) . . . . ?
C7 C1 C2 C3 -178.2(3) . . . . ?
C8 N1 C15 N2 1.52(17) . . . . ?
C8 N1 C15 C16 -171.99(13) . . . . ?
C8 N1 C22 C23 -108.1(2) . . . . ?
C8 N1 C22 C27 71.5(2) . . . . ?
C8 C7 C1 C6 24.8(3) . . . . ?
C8 C7 C1 C2 -155.5(2) . . . . ?
C8 C9 C10 C11 178.7(2) . . . . ?
C8 C9 C14 C13 -177.7(2) . . . . ?
C16 C21 C20 C19 1.0(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C21 C16 C17 C18 0.2(4) . . . . ?
C21 C20 C19 C18 -0.8(4) . . . . ?
C1 C7 C8 N1 -178.93(16) . . . . ?
C1 C7 C8 C9 4.3(3) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C9 C14 C13 C12 -0.8(5) . . . . ?
C46 Si1 O1 C21 -67.51(18) . . . . ?
C46 Si1 C36 C37 67.77(19) . . . . ?
C46 Si1 C36 C39 -174.01(17) . . . . ?
C46 Si1 C36 C38 -53.81(19) . . . . ?
C46 Si1 C40 C45 144.18(18) . . . . ?
C46 Si1 C40 C41 -34.1(2) . . . . ?
C46 C51 C50 C49 0.0(4) . . . . ?
C46 C47 C48 C49 0.6(4) . . . . ?
C25 C28 C29 C30 177.7(2) . . . . ?
C25 C28 C33 C32 -178.2(3) . . . . ?
C23 C22 C27 C26 1.3(3) . . . . ?
C28 C25 C24 C23 -177.44(19) . . . . ?
C28 C25 C26 C27 177.5(2) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C31 C32 C33 C28 0.7(5) . . . . ?
C24 C25 C28 C29 37.1(3) . . . . ?
C24 C25 C28 C33 -143.5(2) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C36 Si1 O1 C21 174.61(16) . . . . ?
C36 Si1 C46 C51 106.88(16) . . . . ?
C36 Si1 C46 C47 -69.12(19) . . . . ?
C36 Si1 C40 C45 -89.2(2) . . . . ?
C36 Si1 C40 C41 92.5(2) . . . . ?
C20 C19 C18 C17 0.2(5) . . . . ?
C27 C22 C23 C24 -1.3(3) . . . . ?
C40 Si1 O1 C21 54.93(19) . . . . ?
C40 Si1 C46 C51 -125.63(17) . . . . ?
C40 Si1 C46 C47 58.37(19) . . . . ?
C40 Si1 C36 C37 -59.8(2) . . . . ?
C40 Si1 C36 C39 58.4(2) . . . . ?
C40 Si1 C36 C38 178.64(18) . . . . ?
C40 C45 C44 C43 0.7(5) . . . . ?
C40 C41 C42 C43 -1.2(6) . . . . ?
C29 C28 C33 C32 1.2(4) . . . . ?
C26 C25 C28 C29 -141.3(2) . . . . ?
C26 C25 C28 C33 38.1(3) . . . . ?
C26 C25 C24 C23 1.0(3) . . . . ?
C30 C31 C34 C35 178.5(3) . . . . ?
C30 C31 C32 C33 -2.1(4) . . . . ?
C51 C46 C47 C48 -0.3(3) . . . . ?
C6 C1 C2 C3 1.6(4) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C10 C9 C14 C13 0.6(4) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C17 C16 C21 O1 179.63(18) . . . . ?
C17 C16 C21 C20 -0.7(3) . . . . ?
C14 C9 C10 C11 0.3(3) . . . . ?
C34 C31 C30 C29 -178.9(2) . . . . ?
C34 C31 C32 C33 178.4(3) . . . . ?
C47 C46 C51 C50 0.0(3) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C5 C4 C3 C2 -0.4(5) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C32 C31 C30 C29 1.6(4) . . . . ?
C32 C31 C34 C35 -2.0(4) . . . . ?
C33 C28 C29 C30 -1.8(4) . . . . ?
C50 C49 C48 C47 -0.6(4) . . . . ?
C45 C40 C41 C42 1.2(4) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C41 C40 C45 C44 -1.0(4) . . . . ?
C44 C43 C42 C41 0.9(6) . . . . ?
C42 C43 C44 C45 -0.7(6) . . . . ?
