#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:28:39 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243112.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_7243112
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 H34 N2'
_chemical_formula_sum            'C47 H34 N2'
_chemical_formula_weight         626.76
_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                100.913(3)
_cell_angle_beta                 91.886(4)
_cell_angle_gamma                113.365(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3970(14)
_cell_length_b                   10.5684(15)
_cell_length_c                   19.829(3)
_cell_measurement_reflns_used    2442
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      2.38
_cell_volume                     1762.3(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.1850
_diffrn_reflns_av_unetI/netI     0.1775
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36182
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.107
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.032(3)
_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   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2186
_refine_ls_R_factor_gt           0.0801
_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)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3166
_reflns_number_total             8792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00561h2.cif
_cod_data_source_block           vjtpeba_0m_a
_cod_depositor_comments
'Adding full bibliography for 7243111--7243113.cif.'
_cod_database_code               7243112
_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   0.981
_shelx_estimated_absorpt_t_min   0.972
_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), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), 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 0.2977(3) 0.5488(2) 0.57806(13) 0.0538(7) Uani 1 1 d . . . . .
N2 N 0.2512(3) 0.3283(3) 0.52824(13) 0.0538(7) Uani 1 1 d . . . . .
C1 C 0.3558(4) 0.2974(3) 0.77555(17) 0.0589(9) Uani 1 1 d . . . . .
C2 C 0.3707(4) 0.2543(3) 0.84182(17) 0.0634(9) Uani 1 1 d . . . . .
C3 C 0.5076(5) 0.2889(3) 0.87867(18) 0.0664(10) Uani 1 1 d . . . . .
C4 C 0.6628(5) 0.3553(4) 0.8521(2) 0.0709(10) Uani 1 1 d . . . . .
C5 C 0.6898(5) 0.3071(4) 0.7862(2) 0.0836(12) Uani 1 1 d . . . . .
H5 H 0.6088 0.2334 0.7562 0.100 Uiso 1 1 calc R . . . .
C6 C 0.8329(7) 0.3652(6) 0.7641(3) 0.1090(16) Uani 1 1 d . . . . .
H6 H 0.8476 0.3328 0.7191 0.131 Uiso 1 1 calc R . . . .
C7 C 0.9554(7) 0.4715(7) 0.8082(4) 0.122(2) Uani 1 1 d . . . . .
H7 H 1.0535 0.5092 0.7934 0.147 Uiso 1 1 calc R . . . .
C8 C 0.9326(6) 0.5219(5) 0.8741(3) 0.1118(16) Uani 1 1 d . . . . .
H8 H 1.0148 0.5950 0.9038 0.134 Uiso 1 1 calc R . . . .
C9 C 0.7869(5) 0.4636(4) 0.8963(2) 0.0900(12) Uani 1 1 d . . . . .
H9 H 0.7720 0.4972 0.9412 0.108 Uiso 1 1 calc R . . . .
C10 C 0.5167(4) 0.2644(4) 0.95026(18) 0.0693(10) Uani 1 1 d . . . . .
C11 C 0.6074(5) 0.1973(5) 0.9684(3) 0.1051(15) Uani 1 1 d . . . . .
H11 H 0.6591 0.1634 0.9353 0.126 Uiso 1 1 calc R . . . .
C12 C 0.6220(7) 0.1800(7) 1.0362(4) 0.147(2) Uani 1 1 d . . . . .
H12 H 0.6886 0.1408 1.0491 0.176 Uiso 1 1 calc R . . . .
C13 C 0.5356(9) 0.2222(6) 1.0842(3) 0.141(3) Uani 1 1 d . . . . .
H13 H 0.5400 0.2073 1.1288 0.169 Uiso 1 1 calc R . . . .
C14 C 0.4454(7) 0.2849(5) 1.0651(2) 0.127(2) Uani 1 1 d . . . . .
H14 H 0.3882 0.3131 1.0974 0.152 Uiso 1 1 calc R . . . .
C15 C 0.4350(6) 0.3084(4) 1.0005(2) 0.0936(13) Uani 1 1 d . . . . .
H15 H 0.3733 0.3538 0.9896 0.112 Uiso 1 1 calc R . . . .
C16 C 0.2193(4) 0.1755(4) 0.86625(17) 0.0639(9) Uani 1 1 d . . . . .
C17 C 0.1065(5) 0.2291(5) 0.8675(2) 0.0983(14) Uani 1 1 d . . . . .
H17 H 0.1262 0.3111 0.8516 0.118 Uiso 1 1 calc R . . . .
C18 C -0.0328(6) 0.1643(6) 0.8914(3) 0.1216(19) Uani 1 1 d . . . . .
H18 H -0.1057 0.2036 0.8928 0.146 Uiso 1 1 calc R . . . .
C19 C -0.0651(6) 0.0423(6) 0.9132(2) 0.1106(17) Uani 1 1 d . . . . .
H19 H -0.1591 -0.0011 0.9305 0.133 Uiso 1 1 calc R . . . .
C20 C 0.0418(6) -0.0163(5) 0.90966(19) 0.0877(12) Uani 1 1 d . . . . .
H20 H 0.0187 -0.1015 0.9230 0.105 Uiso 1 1 calc R . . . .
C21 C 0.1829(4) 0.0501(4) 0.88651(16) 0.0669(10) Uani 1 1 d . . . . .
H21 H 0.2548 0.0097 0.8845 0.080 Uiso 1 1 calc R . . . .
C22 C 0.2682(4) 0.2005(3) 0.71667(18) 0.0671(10) Uani 1 1 d . . . . .
H22 H 0.2236 0.1050 0.7174 0.081 Uiso 1 1 calc R . . . .
C23 C 0.2451(4) 0.2414(3) 0.65692(18) 0.0637(9) Uani 1 1 d . . . . .
H23 H 0.1871 0.1733 0.6179 0.076 Uiso 1 1 calc R . . . .
C24 C 0.3074(4) 0.3834(3) 0.65414(16) 0.0525(8) Uani 1 1 d . . . . .
C25 C 0.3951(5) 0.4796(3) 0.71228(18) 0.0733(10) Uani 1 1 d . . . . .
H25 H 0.4391 0.5751 0.7116 0.088 Uiso 1 1 calc R . . . .
C26 C 0.4196(5) 0.4382(3) 0.77168(18) 0.0762(11) Uani 1 1 d . . . . .
H26 H 0.4805 0.5063 0.8102 0.091 Uiso 1 1 calc R . . . .
C27 C 0.2829(4) 0.4189(3) 0.58773(16) 0.0516(8) Uani 1 1 d . . . . .
C28 C 0.2738(4) 0.5374(3) 0.50686(16) 0.0515(8) Uani 1 1 d . . . . .
C29 C 0.2439(4) 0.3998(3) 0.47745(16) 0.0530(8) Uani 1 1 d . . . . .
C30 C 0.3211(4) 0.6722(3) 0.63072(16) 0.0542(8) Uani 1 1 d . . . . .
C31 C 0.2013(5) 0.6750(4) 0.66782(19) 0.0749(10) Uani 1 1 d . . . . .
H31 H 0.1033 0.6002 0.6572 0.090 Uiso 1 1 calc R . . . .
C32 C 0.2276(6) 0.7901(5) 0.7212(2) 0.0909(13) Uani 1 1 d . . . . .
H32 H 0.1470 0.7932 0.7465 0.109 Uiso 1 1 calc R . . . .
C33 C 0.3731(6) 0.8995(4) 0.7365(2) 0.0856(13) Uani 1 1 d . . . . .
H33 H 0.3920 0.9760 0.7730 0.103 Uiso 1 1 calc R . . . .
C34 C 0.4903(5) 0.8957(4) 0.6981(2) 0.0780(11) Uani 1 1 d . . . . .
H34 H 0.5882 0.9709 0.7081 0.094 Uiso 1 1 calc R . . . .
C35 C 0.4651(4) 0.7827(3) 0.64510(19) 0.0677(10) Uani 1 1 d . . . . .
H35 H 0.5451 0.7810 0.6191 0.081 Uiso 1 1 calc R . . . .
C36 C 0.2787(4) 0.6593(3) 0.47917(16) 0.0548(8) Uani 1 1 d . . . . .
C37 C 0.1520(4) 0.6937(4) 0.4786(2) 0.0755(11) Uani 1 1 d . . . . .
H37 H 0.0617 0.6388 0.4952 0.091 Uiso 1 1 calc R . . . .
C38 C 0.1575(5) 0.8091(4) 0.4536(2) 0.0872(13) Uani 1 1 d . . . . .
H38 H 0.0723 0.8330 0.4543 0.105 Uiso 1 1 calc R . . . .
C39 C 0.2888(5) 0.8874(4) 0.4281(2) 0.0868(12) Uani 1 1 d . . . . .
H39 H 0.2918 0.9636 0.4103 0.104 Uiso 1 1 calc R . . . .
C40 C 0.4162(5) 0.8555(4) 0.4282(2) 0.0810(12) Uani 1 1 d . . . . .
H40 H 0.5059 0.9105 0.4114 0.097 Uiso 1 1 calc R . . . .
C41 C 0.4104(4) 0.7410(3) 0.45353(18) 0.0697(10) Uani 1 1 d . . . . .
H41 H 0.4967 0.7186 0.4533 0.084 Uiso 1 1 calc R . . . .
C42 C 0.2076(4) 0.3232(3) 0.40502(17) 0.0579(8) Uani 1 1 d . . . . .
C43 C 0.2326(4) 0.3873(4) 0.34924(18) 0.0730(10) Uani 1 1 d . . . . .
H43 H 0.2715 0.4852 0.3569 0.088 Uiso 1 1 calc R . . . .
C44 C 0.2007(5) 0.3078(5) 0.2820(2) 0.0913(13) Uani 1 1 d . . . . .
H44 H 0.2193 0.3530 0.2452 0.110 Uiso 1 1 calc R . . . .
C45 C 0.1418(5) 0.1629(5) 0.2692(2) 0.0957(13) Uani 1 1 d . . . . .
H45 H 0.1208 0.1096 0.2242 0.115 Uiso 1 1 calc R . . . .
C46 C 0.1144(5) 0.0980(4) 0.3244(2) 0.0899(12) Uani 1 1 d . . . . .
H46 H 0.0746 -0.0001 0.3163 0.108 Uiso 1 1 calc R . . . .
C47 C 0.1448(4) 0.1749(4) 0.39062(19) 0.0709(10) Uani 1 1 d . . . . .
H47 H 0.1236 0.1284 0.4269 0.085 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 107.3(2) . . ?
C27 N1 C30 127.3(2) . . ?
C28 N1 C30 125.3(2) . . ?
C27 N2 C29 106.7(2) . . ?
C22 C1 C2 121.6(3) . . ?
C22 C1 C26 116.9(3) . . ?
C26 C1 C2 121.3(3) . . ?
C3 C2 C1 123.5(3) . . ?
C3 C2 C16 122.0(3) . . ?
C16 C2 C1 114.4(3) . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 C10 121.6(3) . . ?
C10 C3 C4 115.2(3) . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 C9 118.0(4) . . ?
C9 C4 C3 119.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(5) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C3 120.3(4) . . ?
C11 C10 C15 118.3(4) . . ?
C15 C10 C3 121.4(3) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.5(6) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C2 118.7(3) . . ?
C21 C16 C2 123.7(3) . . ?
C21 C16 C17 117.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.9(4) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C1 C22 H22 119.2 . . ?
C23 C22 C1 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C27 117.8(3) . . ?
C25 C24 C23 117.6(3) . . ?
C25 C24 C27 124.5(3) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(3) . . ?
C26 C25 H25 119.3 . . ?
C1 C26 H26 119.2 . . ?
C25 C26 C1 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
N1 C27 C24 126.4(3) . . ?
N2 C27 N1 110.7(3) . . ?
N2 C27 C24 122.7(3) . . ?
N1 C28 C36 120.7(3) . . ?
C29 C28 N1 105.1(2) . . ?
C29 C28 C36 134.1(3) . . ?
N2 C29 C42 118.8(3) . . ?
C28 C29 N2 110.1(3) . . ?
C28 C29 C42 131.1(3) . . ?
C31 C30 N1 119.9(3) . . ?
C35 C30 N1 119.3(3) . . ?
C35 C30 C31 120.7(3) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 H35 120.3 . . ?
C34 C35 C30 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C28 120.7(3) . . ?
C41 C36 C28 120.6(3) . . ?
C41 C36 C37 118.6(3) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 120.9(3) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C29 124.3(3) . . ?
C43 C42 C47 117.3(3) . . ?
C47 C42 C29 118.4(3) . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.8(4) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.1(4) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 121.1(4) . . ?
C46 C47 H47 119.5 . . ?
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
N1 C27 1.375(3) . ?
N1 C28 1.397(4) . ?
N1 C30 1.443(4) . ?
N2 C27 1.311(4) . ?
N2 C29 1.384(4) . ?
C1 C2 1.490(4) . ?
C1 C22 1.381(5) . ?
C1 C26 1.384(4) . ?
C2 C3 1.337(5) . ?
C2 C16 1.487(5) . ?
C3 C4 1.508(5) . ?
C3 C10 1.496(5) . ?
C4 C5 1.380(5) . ?
C4 C9 1.390(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(5) . ?
C10 C15 1.398(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.349(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(5) . ?
C16 C21 1.373(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(4) . ?
C24 C25 1.368(5) . ?
C24 C27 1.471(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9300 . ?
C28 C29 1.370(4) . ?
C28 C36 1.479(4) . ?
C29 C42 1.464(4) . ?
C30 C31 1.372(4) . ?
C30 C35 1.368(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(4) . ?
C36 C41 1.377(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.361(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.366(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(4) . ?
C42 C47 1.404(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.362(5) . ?
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 N2 -1.0(3) . . . . ?
N1 C28 C29 C42 179.0(3) . . . . ?
N1 C28 C36 C37 -80.0(4) . . . . ?
N1 C28 C36 C41 99.9(4) . . . . ?
N1 C30 C31 C32 175.9(3) . . . . ?
N1 C30 C35 C34 -175.7(3) . . . . ?
N2 C29 C42 C43 -163.9(3) . . . . ?
N2 C29 C42 C47 15.4(4) . . . . ?
C1 C2 C3 C4 -10.0(5) . . . . ?
C1 C2 C3 C10 169.6(3) . . . . ?
C1 C2 C16 C17 -48.2(5) . . . . ?
C1 C2 C16 C21 130.4(3) . . . . ?
C1 C22 C23 C24 -1.2(5) . . . . ?
C2 C1 C22 C23 175.2(3) . . . . ?
C2 C1 C26 C25 -174.4(3) . . . . ?
C2 C3 C4 C5 -44.9(5) . . . . ?
C2 C3 C4 C9 139.0(4) . . . . ?
C2 C3 C10 C11 130.7(4) . . . . ?
C2 C3 C10 C15 -49.5(5) . . . . ?
C2 C16 C17 C18 -177.8(4) . . . . ?
C2 C16 C21 C20 178.9(3) . . . . ?
C3 C2 C16 C17 128.6(4) . . . . ?
C3 C2 C16 C21 -52.8(5) . . . . ?
C3 C4 C5 C6 -177.4(3) . . . . ?
C3 C4 C9 C8 177.0(3) . . . . ?
C3 C10 C11 C12 177.0(4) . . . . ?
C3 C10 C15 C14 -179.9(4) . . . . ?
C4 C3 C10 C11 -49.6(5) . . . . ?
C4 C3 C10 C15 130.2(4) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C5 C4 C9 C8 0.8(6) . . . . ?
C5 C6 C7 C8 -1.7(7) . . . . ?
C6 C7 C8 C9 1.2(7) . . . . ?
C7 C8 C9 C4 -0.7(7) . . . . ?
C9 C4 C5 C6 -1.3(6) . . . . ?
C10 C3 C4 C5 135.4(4) . . . . ?
C10 C3 C4 C9 -40.7(4) . . . . ?
C10 C11 C12 C13 4.5(9) . . . . ?
C11 C10 C15 C14 -0.1(6) . . . . ?
C11 C12 C13 C14 -3.1(10) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C13 C14 C15 C10 1.4(8) . . . . ?
C15 C10 C11 C12 -2.8(7) . . . . ?
C16 C2 C3 C4 173.5(3) . . . . ?
C16 C2 C3 C10 -6.8(5) . . . . ?
C16 C17 C18 C19 -1.6(8) . . . . ?
C17 C16 C21 C20 -2.5(6) . . . . ?
C17 C18 C19 C20 -1.3(8) . . . . ?
C18 C19 C20 C21 2.3(7) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
C21 C16 C17 C18 3.5(7) . . . . ?
C22 C1 C2 C3 128.7(4) . . . . ?
C22 C1 C2 C16 -54.6(4) . . . . ?
C22 C1 C26 C25 0.9(5) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
C22 C23 C24 C27 177.8(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C23 C24 C27 N1 161.9(3) . . . . ?
C23 C24 C27 N2 -22.0(5) . . . . ?
C24 C25 C26 C1 -0.5(6) . . . . ?
C25 C24 C27 N1 -22.2(5) . . . . ?
C25 C24 C27 N2 153.9(3) . . . . ?
C26 C1 C2 C3 -56.3(5) . . . . ?
C26 C1 C2 C16 120.4(4) . . . . ?
C26 C1 C22 C23 0.0(5) . . . . ?
C27 N1 C28 C29 0.7(3) . . . . ?
C27 N1 C28 C36 178.7(3) . . . . ?
C27 N1 C30 C31 -71.4(4) . . . . ?
C27 N1 C30 C35 105.7(4) . . . . ?
C27 N2 C29 C28 0.8(3) . . . . ?
C27 N2 C29 C42 -179.1(3) . . . . ?
C27 C24 C25 C26 -176.7(3) . . . . ?
C28 N1 C27 N2 -0.2(3) . . . . ?
C28 N1 C27 C24 176.2(3) . . . . ?
C28 N1 C30 C31 103.3(3) . . . . ?
C28 N1 C30 C35 -79.6(4) . . . . ?
C28 C29 C42 C43 16.1(5) . . . . ?
C28 C29 C42 C47 -164.6(3) . . . . ?
C28 C36 C37 C38 179.0(4) . . . . ?
C28 C36 C41 C40 -179.4(3) . . . . ?
C29 N2 C27 N1 -0.4(3) . . . . ?
C29 N2 C27 C24 -177.0(3) . . . . ?
C29 C28 C36 C37 97.3(4) . . . . ?
C29 C28 C36 C41 -82.8(5) . . . . ?
C29 C42 C43 C44 177.6(3) . . . . ?
C29 C42 C47 C46 -177.4(3) . . . . ?
C30 N1 C27 N2 175.2(3) . . . . ?
C30 N1 C27 C24 -8.3(5) . . . . ?
C30 N1 C28 C29 -174.9(3) . . . . ?
C30 N1 C28 C36 3.1(4) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C31 C30 C35 C34 1.4(5) . . . . ?
C31 C32 C33 C34 1.5(6) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C33 C34 C35 C30 -0.3(5) . . . . ?
C35 C30 C31 C32 -1.1(5) . . . . ?
C36 C28 C29 N2 -178.5(3) . . . . ?
C36 C28 C29 C42 1.4(6) . . . . ?
C36 C37 C38 C39 1.4(6) . . . . ?
C37 C36 C41 C40 0.5(6) . . . . ?
C37 C38 C39 C40 -1.5(7) . . . . ?
C38 C39 C40 C41 1.1(7) . . . . ?
C39 C40 C41 C36 -0.6(6) . . . . ?
C41 C36 C37 C38 -0.9(6) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C43 C42 C47 C46 2.0(5) . . . . ?
C43 C44 C45 C46 0.3(7) . . . . ?
C44 C45 C46 C47 0.0(7) . . . . ?
C45 C46 C47 C42 -1.1(6) . . . . ?
C47 C42 C43 C44 -1.7(5) . . . . ?
