#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:28:39 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243113.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_7243113
loop_
_publ_author_name
'Nagarasu, Palaniyappan'
'Kundu, Anu'
'Thiruvenkatam, Vijay'
'Raghavaiah, Pallepogu'
'Anthony, Savarimuthu Philip'
'Madhu, Vedichi'
_publ_section_title
;
 Investigating the structure--fluorescence properties of
 tetraphenylethylene fused imidazole AIEgens: reversible
 mechanofluorochromism and polymer matrix controlled fluorescence tuning
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5403
_journal_page_last               5410
_journal_paper_doi               10.1039/D1CE00561H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C47 H33 F N2'
_chemical_formula_sum            'C47 H33 F N2'
_chemical_formula_weight         644.75
_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     direct
_audit_creation_date             2020-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                98.441(4)
_cell_angle_beta                 94.465(3)
_cell_angle_gamma                114.358(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3263(10)
_cell_length_b                   10.8791(12)
_cell_length_c                   19.822(2)
_cell_measurement_reflns_used    8838
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.43
_cell_volume                     1790.8(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45852
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.282
_diffrn_reflns_theta_min         2.426
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.073(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.1461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1492P)²+9.7189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4138
_refine_ls_wR_factor_ref         0.4278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4710
_reflns_number_total             6481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00561h2.cif
_cod_data_source_block           vjtpffb7_0m_a
_cod_depositor_comments
'Adding full bibliography for 7243111--7243113.cif.'
_cod_database_code               7243113
_shelx_shelxl_version_number     2014/7
_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   0.993
_shelx_estimated_absorpt_t_min   0.976
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 0.7476(6) 0.6682(6) 0.4726(3) 0.0452(13) Uani 1 1 d . . . . .
N2 N 0.7061(6) 0.4557(5) 0.4256(3) 0.0439(13) Uani 1 1 d . . . . .
C1 C 0.6522(8) 0.7002(7) 0.2220(4) 0.0486(16) Uani 1 1 d . . . . .
C2 C 0.6371(9) 0.7429(8) 0.1545(4) 0.0546(18) Uani 1 1 d . . . . .
C3 C 0.4959(9) 0.7072(7) 0.1147(4) 0.0541(18) Uani 1 1 d . . . . .
C4 C 0.3373(10) 0.6390(9) 0.1396(5) 0.068(2) Uani 1 1 d . . . . .
C5 C 0.3123(11) 0.6864(11) 0.2046(6) 0.078(3) Uani 1 1 d . . . . .
H5 H 0.3942 0.7602 0.2345 0.094 Uiso 1 1 calc R . . . .
C6 C 0.1635(15) 0.6222(16) 0.2243(8) 0.114(5) Uani 1 1 d . . . . .
H6 H 0.1490 0.6531 0.2684 0.137 Uiso 1 1 calc R . . . .
C7 C 0.0399(16) 0.5176(17) 0.1827(11) 0.126(6) Uani 1 1 d . . . . .
H7 H -0.0588 0.4777 0.1971 0.151 Uiso 1 1 calc R . . . .
C8 C 0.0634(14) 0.4712(13) 0.1180(9) 0.114(5) Uani 1 1 d . . . . .
H8 H -0.0207 0.3991 0.0881 0.136 Uiso 1 1 calc R . . . .
C9 C 0.2104(11) 0.5306(10) 0.0968(7) 0.092(3) Uani 1 1 d . . . . .
H9 H 0.2242 0.4969 0.0531 0.111 Uiso 1 1 calc R . . . .
C10 C 0.4854(10) 0.7307(8) 0.0432(4) 0.066(2) Uani 1 1 d . . . . .
C11 C 0.3951(12) 0.7943(12) 0.0216(6) 0.095(3) Uani 1 1 d . . . . .
H11 H 0.3391 0.8236 0.0519 0.114 Uiso 1 1 calc R . . . .
C12 C 0.3881(18) 0.8152(17) -0.0476(10) 0.130(6) Uani 1 1 d . . . . .
H12 H 0.3267 0.8573 -0.0633 0.156 Uiso 1 1 calc R . . . .
C13 C 0.471(2) 0.7734(15) -0.0897(7) 0.129(6) Uani 1 1 d . . . . .
H13 H 0.4642 0.7864 -0.1349 0.155 Uiso 1 1 calc R . . . .
C14 C 0.5633(19) 0.7137(13) -0.0702(6) 0.123(5) Uani 1 1 d . . . . .
H14 H 0.6226 0.6899 -0.1008 0.148 Uiso 1 1 calc R . . . .
C15 C 0.5695(14) 0.6881(10) -0.0048(5) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.6290 0.6425 0.0084 0.103 Uiso 1 1 calc R . . . .
C16 C 0.7910(9) 0.8220(8) 0.1325(4) 0.0552(18) Uani 1 1 d . . . . .
C17 C 0.9071(13) 0.7732(14) 0.1360(6) 0.103(4) Uani 1 1 d . . . . .
H17 H 0.8882 0.6934 0.1528 0.123 Uiso 1 1 calc R . . . .
C18 C 1.0516(15) 0.8445(16) 0.1141(7) 0.119(5) Uani 1 1 d . . . . .
H18 H 1.1278 0.8102 0.1160 0.143 Uiso 1 1 calc R . . . .
C19 C 1.0853(14) 0.9631(15) 0.0902(6) 0.103(4) Uani 1 1 d . . . . .
H19 H 1.1826 1.0097 0.0758 0.124 Uiso 1 1 calc R . . . .
C20 C 0.9712(13) 1.0112(11) 0.0881(4) 0.083(3) Uani 1 1 d . . . . .
H20 H 0.9918 1.0921 0.0720 0.100 Uiso 1 1 calc R . . . .
C21 C 0.8259(10) 0.9429(8) 0.1092(4) 0.0572(19) Uani 1 1 d . . . . .
H21 H 0.7512 0.9789 0.1076 0.069 Uiso 1 1 calc R . . . .
C22 C 0.7320(9) 0.7948(7) 0.2820(4) 0.0551(18) Uani 1 1 d . . . . .
H22 H 0.7719 0.8881 0.2809 0.066 Uiso 1 1 calc R . . . .
C23 C 0.7542(9) 0.7558(7) 0.3430(4) 0.0529(17) Uani 1 1 d . . . . .
H23 H 0.8085 0.8226 0.3825 0.063 Uiso 1 1 calc R . . . .
C24 C 0.6960(8) 0.6157(7) 0.3467(4) 0.0464(16) Uani 1 1 d . . . . .
C25 C 0.6137(10) 0.5225(7) 0.2870(4) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.5712 0.4290 0.2878 0.075 Uiso 1 1 calc R . . . .
C26 C 0.5922(11) 0.5632(7) 0.2265(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.5355 0.4966 0.1872 0.081 Uiso 1 1 calc R . . . .
C27 C 0.7202(7) 0.5815(6) 0.4148(4) 0.0437(15) Uani 1 1 d . . . . .
C28 C 0.7539(7) 0.5962(7) 0.5243(3) 0.0440(15) Uani 1 1 d . . . . .
C29 C 0.7918(8) 0.6727(7) 0.5971(4) 0.0483(16) Uani 1 1 d . . . . .
C30 C 0.8534(9) 0.8138(8) 0.6096(4) 0.065(2) Uani 1 1 d . . . . .
H30 H 0.8734 0.8593 0.5727 0.078 Uiso 1 1 calc R . . . .
C31 C 0.8861(11) 0.8896(10) 0.6759(5) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.9290 0.9851 0.6834 0.097 Uiso 1 1 calc R . . . .
C32 C 0.8552(11) 0.8234(12) 0.7307(5) 0.085(3) Uani 1 1 d . . . . .
H32 H 0.8753 0.8737 0.7754 0.102 Uiso 1 1 calc R . . . .
C33 C 0.7949(11) 0.6834(11) 0.7191(4) 0.077(3) Uani 1 1 d . . . . .
H33 H 0.7749 0.6385 0.7562 0.092 Uiso 1 1 calc R . . . .
C34 C 0.7630(10) 0.6074(9) 0.6530(4) 0.064(2) Uani 1 1 d . . . . .
H34 H 0.7220 0.5120 0.6459 0.077 Uiso 1 1 calc R . . . .
C35 C 0.7277(7) 0.4654(7) 0.4973(3) 0.0431(15) Uani 1 1 d . . . . .
C36 C 0.7227(7) 0.3464(7) 0.5266(3) 0.0425(15) Uani 1 1 d . . . . .
C37 C 0.5901(9) 0.2633(8) 0.5516(5) 0.065(2) Uani 1 1 d . . . . .
H37 H 0.5027 0.2839 0.5513 0.078 Uiso 1 1 calc R . . . .
C38 C 0.5841(11) 0.1508(10) 0.5771(6) 0.081(3) Uani 1 1 d . . . . .
H38 H 0.4938 0.0962 0.5940 0.098 Uiso 1 1 calc R . . . .
C39 C 0.7106(12) 0.1200(10) 0.5774(5) 0.079(3) Uani 1 1 d . . . . .
H39 H 0.7079 0.0454 0.5959 0.095 Uiso 1 1 calc R . . . .
C40 C 0.8425(10) 0.1969(9) 0.5508(5) 0.078(3) Uani 1 1 d . . . . .
H40 H 0.9265 0.1721 0.5485 0.094 Uiso 1 1 calc R . . . .
C41 C 0.8482(9) 0.3117(9) 0.5275(5) 0.066(2) Uani 1 1 d . . . . .
H41 H 0.9401 0.3674 0.5119 0.079 Uiso 1 1 calc R . . . .
C42 C 0.6849(8) 0.3381(7) 0.3754(4) 0.0473(16) Uani 1 1 d . . . . .
C43 C 0.5387(9) 0.2280(7) 0.3596(4) 0.0561(19) Uani 1 1 d . . . . .
H43 H 0.4572 0.2259 0.3842 0.067 Uiso 1 1 calc R . . . .
C44 C 0.5132(11) 0.1199(8) 0.3067(5) 0.069(2) Uani 1 1 d . . . . .
H44 H 0.4144 0.0441 0.2954 0.082 Uiso 1 1 calc R . . . .
C45 C 0.6339(12) 0.1258(9) 0.2717(4) 0.071(2) Uani 1 1 d . . . . .
C46 C 0.7821(12) 0.2328(10) 0.2877(5) 0.077(3) Uani 1 1 d . . . . .
H46 H 0.8640 0.2328 0.2638 0.092 Uiso 1 1 calc R . . . .
C47 C 0.8074(9) 0.3416(9) 0.3408(4) 0.064(2) Uani 1 1 d . . . . .
H47 H 0.9069 0.4163 0.3528 0.076 Uiso 1 1 calc R . . . .
F1 F 0.6093(9) 0.0211(6) 0.2190(3) 0.112(2) Uani 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 0.0033 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'
F F 0.0171 0.0103 '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'
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 N1 C28 105.2(5) . . ?
C27 N2 C35 106.5(5) . . ?
C27 N2 C42 128.3(6) . . ?
C35 N2 C42 125.1(5) . . ?
C22 C1 C2 121.9(6) . . ?
C22 C1 C26 116.8(6) . . ?
C26 C1 C2 121.2(7) . . ?
C3 C2 C1 123.7(7) . . ?
C3 C2 C16 122.2(7) . . ?
C16 C2 C1 114.1(6) . . ?
C2 C3 C4 122.6(7) . . ?
C2 C3 C10 122.2(7) . . ?
C10 C3 C4 115.1(7) . . ?
C5 C4 C3 121.6(8) . . ?
C9 C4 C3 120.5(9) . . ?
C9 C4 C5 117.8(9) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(11) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 118.5 . . ?
C7 C6 C5 123.0(15) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.0(13) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(13) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 121.1(13) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C3 121.0(9) . . ?
C11 C10 C15 118.5(9) . . ?
C15 C10 C3 120.5(8) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(12) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(13) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.5(14) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(15) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(12) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C2 118.6(7) . . ?
C21 C16 C2 123.2(7) . . ?
C21 C16 C17 118.2(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(10) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(11) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.7(10) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(10) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 120.6(8) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C1 C22 H22 119.0 . . ?
C23 C22 C1 122.0(6) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(7) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C27 117.7(6) . . ?
C25 C24 C23 116.6(6) . . ?
C25 C24 C27 125.6(6) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(6) . . ?
C26 C25 H25 119.1 . . ?
C1 C26 H26 119.1 . . ?
C25 C26 C1 121.9(7) . . ?
C25 C26 H26 119.1 . . ?
N1 C27 N2 112.2(6) . . ?
N1 C27 C24 122.4(6) . . ?
N2 C27 C24 125.3(6) . . ?
N1 C28 C29 117.3(6) . . ?
C35 C28 N1 111.1(6) . . ?
C35 C28 C29 131.6(6) . . ?
C30 C29 C28 118.8(7) . . ?
C30 C29 C34 118.2(7) . . ?
C34 C29 C28 122.9(7) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(9) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(9) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(8) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(9) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(8) . . ?
C33 C34 H34 119.8 . . ?
N2 C35 C36 120.3(6) . . ?
C28 C35 N2 105.0(5) . . ?
C28 C35 C36 134.7(6) . . ?
C37 C36 C35 121.6(6) . . ?
C41 C36 C35 121.0(6) . . ?
C41 C36 C37 117.3(6) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(7) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(7) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(8) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.6(8) . . ?
C41 C40 H40 120.7 . . ?
C36 C41 C40 122.0(7) . . ?
C36 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 N2 119.1(6) . . ?
C43 C42 C47 121.1(7) . . ?
C47 C42 N2 119.6(7) . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(7) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.0(8) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 122.6(8) . . ?
C44 C45 F1 119.4(9) . . ?
F1 C45 C46 117.9(8) . . ?
C45 C46 H46 120.9 . . ?
C45 C46 C47 118.2(8) . . ?
C47 C46 H46 120.9 . . ?
C42 C47 C46 119.5(8) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
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
N1 C27 1.306(9) . ?
N1 C28 1.390(8) . ?
N2 C27 1.370(8) . ?
N2 C35 1.402(8) . ?
N2 C42 1.433(9) . ?
C1 C2 1.494(10) . ?
C1 C22 1.378(10) . ?
C1 C26 1.378(9) . ?
C2 C3 1.354(10) . ?
C2 C16 1.476(11) . ?
C3 C4 1.517(11) . ?
C3 C10 1.479(10) . ?
C4 C5 1.388(13) . ?
C4 C9 1.382(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.34(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.38(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(12) . ?
C10 C15 1.421(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.425(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.33(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.34(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(12) . ?
C16 C21 1.378(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.368(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.407(9) . ?
C24 C25 1.372(10) . ?
C24 C27 1.476(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(11) . ?
C26 H26 0.9300 . ?
C28 C29 1.492(10) . ?
C28 C35 1.357(9) . ?
C29 C30 1.374(10) . ?
C29 C34 1.386(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.480(9) . ?
C36 C37 1.378(9) . ?
C36 C41 1.370(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.353(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.366(10) . ?
C42 C47 1.368(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.353(12) . ?
C45 C46 1.365(13) . ?
C45 F1 1.355(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(12) . ?
C47 H47 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
N1 C28 C29 C30 -14.7(9) . . . . ?
N1 C28 C29 C34 163.2(6) . . . . ?
N1 C28 C35 N2 0.8(7) . . . . ?
N1 C28 C35 C36 179.0(6) . . . . ?
N2 C35 C36 C37 -101.8(8) . . . . ?
N2 C35 C36 C41 75.9(9) . . . . ?
N2 C42 C43 C44 173.9(7) . . . . ?
N2 C42 C47 C46 -174.1(7) . . . . ?
C1 C2 C3 C4 9.9(11) . . . . ?
C1 C2 C3 C10 -169.4(7) . . . . ?
C1 C2 C16 C17 47.3(11) . . . . ?
C1 C2 C16 C21 -132.2(7) . . . . ?
C1 C22 C23 C24 0.1(12) . . . . ?
C2 C1 C22 C23 -176.0(7) . . . . ?
C2 C1 C26 C25 175.9(8) . . . . ?
C2 C3 C4 C5 45.4(11) . . . . ?
C2 C3 C4 C9 -137.3(8) . . . . ?
C2 C3 C10 C11 -130.1(9) . . . . ?
C2 C3 C10 C15 49.6(11) . . . . ?
C2 C16 C17 C18 178.6(11) . . . . ?
C2 C16 C21 C20 -178.8(7) . . . . ?
C3 C2 C16 C17 -129.7(9) . . . . ?
C3 C2 C16 C21 50.8(11) . . . . ?
C3 C4 C5 C6 178.5(8) . . . . ?
C3 C4 C9 C8 -177.3(9) . . . . ?
C3 C10 C11 C12 180.0(10) . . . . ?
C3 C10 C15 C14 -178.0(9) . . . . ?
C4 C3 C10 C11 50.5(11) . . . . ?
C4 C3 C10 C15 -129.7(9) . . . . ?
C4 C5 C6 C7 -1.7(16) . . . . ?
C5 C4 C9 C8 0.1(14) . . . . ?
C5 C6 C7 C8 1.0(19) . . . . ?
C6 C7 C8 C9 0.3(19) . . . . ?
C7 C8 C9 C4 -0.8(17) . . . . ?
C9 C4 C5 C6 1.1(13) . . . . ?
C10 C3 C4 C5 -135.2(8) . . . . ?
C10 C3 C4 C9 42.1(10) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C10 C15 C14 1.7(15) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C13 C14 C15 C10 -3.2(17) . . . . ?
C15 C10 C11 C12 0.2(15) . . . . ?
C16 C2 C3 C4 -173.5(7) . . . . ?
C16 C2 C3 C10 7.2(11) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C16 C21 C20 1.7(12) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 C21 -0.2(17) . . . . ?
C19 C20 C21 C16 -0.7(14) . . . . ?
C21 C16 C17 C18 -1.9(16) . . . . ?
C22 C1 C2 C3 -124.0(8) . . . . ?
C22 C1 C2 C16 59.1(9) . . . . ?
C22 C1 C26 C25 -1.5(13) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C22 C23 C24 C27 -178.1(7) . . . . ?
C23 C24 C25 C26 1.5(12) . . . . ?
C23 C24 C27 N1 20.9(9) . . . . ?
C23 C24 C27 N2 -163.9(6) . . . . ?
C24 C25 C26 C1 0.1(14) . . . . ?
C25 C24 C27 N1 -155.3(7) . . . . ?
C25 C24 C27 N2 19.9(11) . . . . ?
C26 C1 C2 C3 58.7(11) . . . . ?
C26 C1 C2 C16 -118.2(8) . . . . ?
C26 C1 C22 C23 1.4(11) . . . . ?
C27 N1 C28 C29 177.2(5) . . . . ?
C27 N1 C28 C35 -0.9(7) . . . . ?
C27 N2 C35 C28 -0.3(6) . . . . ?
C27 N2 C35 C36 -178.9(5) . . . . ?
C27 N2 C42 C43 -105.7(8) . . . . ?
C27 N2 C42 C47 69.9(9) . . . . ?
C27 C24 C25 C26 177.7(8) . . . . ?
C28 N1 C27 N2 0.8(7) . . . . ?
C28 N1 C27 C24 176.5(6) . . . . ?
C28 C29 C30 C31 178.0(7) . . . . ?
C28 C29 C34 C33 -177.5(7) . . . . ?
C28 C35 C36 C37 80.1(10) . . . . ?
C28 C35 C36 C41 -102.2(9) . . . . ?
C29 C28 C35 N2 -177.0(6) . . . . ?
C29 C28 C35 C36 1.2(12) . . . . ?
C29 C30 C31 C32 -0.8(13) . . . . ?
C30 C29 C34 C33 0.4(11) . . . . ?
C30 C31 C32 C33 1.1(14) . . . . ?
C31 C32 C33 C34 -0.7(14) . . . . ?
C32 C33 C34 C29 -0.1(13) . . . . ?
C34 C29 C30 C31 0.0(11) . . . . ?
C35 N2 C27 N1 -0.3(7) . . . . ?
C35 N2 C27 C24 -175.9(6) . . . . ?
C35 N2 C42 C43 79.0(8) . . . . ?
C35 N2 C42 C47 -105.3(8) . . . . ?
C35 C28 C29 C30 163.0(7) . . . . ?
C35 C28 C29 C34 -19.1(11) . . . . ?
C35 C36 C37 C38 178.2(8) . . . . ?
C35 C36 C41 C40 -176.2(8) . . . . ?
C36 C37 C38 C39 -0.3(16) . . . . ?
C37 C36 C41 C40 1.6(13) . . . . ?
C37 C38 C39 C40 -1.9(17) . . . . ?
C38 C39 C40 C41 3.9(17) . . . . ?
C39 C40 C41 C36 -3.8(16) . . . . ?
C41 C36 C37 C38 0.5(13) . . . . ?
C42 N2 C27 N1 -176.3(6) . . . . ?
C42 N2 C27 C24 8.1(10) . . . . ?
C42 N2 C35 C28 175.8(6) . . . . ?
C42 N2 C35 C36 -2.7(9) . . . . ?
C42 C43 C44 C45 -0.1(12) . . . . ?
C43 C42 C47 C46 1.4(12) . . . . ?
C43 C44 C45 C46 2.0(14) . . . . ?
C43 C44 C45 F1 -179.0(8) . . . . ?
C44 C45 C46 C47 -2.2(14) . . . . ?
C45 C46 C47 C42 0.4(13) . . . . ?
C47 C42 C43 C44 -1.6(11) . . . . ?
F1 C45 C46 C47 178.9(8) . . . . ?
